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

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

data_acceptor
_database_code_depnum_ccdc_archive 'CCDC 2006405'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
#data_D12PNO2_16db82_d12nitro_0s_sq
_audit_creation_date             2020-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 N3 O6 S2 [+ solvent]'
_chemical_formula_sum            'C26 H27 N3 O6 S2 [+ solvent]'
_chemical_formula_weight         541.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   23.979(6)
_cell_length_b                   5.8995(14)
_cell_length_c                   22.526(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.014(4)
_cell_angle_gamma                90
_cell_volume                     2863.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    702
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.15
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.1559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5913
_diffrn_reflns_point_group_measured_fraction_full 0.735
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.006
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.328
_reflns_Friedel_fraction_full    0.408
_reflns_Friedel_fraction_max     0.408
_reflns_number_gt                1707
_reflns_number_total             3705
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 The structure contains disordered DCM molecules and required a treatment
 with platon SQUEEZE to refine properly.
 Spek, A.L. (2015). Acta Cryst. C71, 9--18. 
 doi:10.1107/S2053229614024929
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 284 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1671P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C25 \\sim C26: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim
C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26} sigma for 1-2:
0.001, 1-3: 0.04
as
{C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A}
{C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.001, 1-3: 0.04
as
{C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26}
4. Others
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16c)=Sof(H16d)=Sof(C17)=Sof(H17c)=Sof(H17d)=
 Sof(C18)=Sof(H18c)=Sof(H18d)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(C20)=Sof(H20b)=
 Sof(H20c)=Sof(C21)=Sof(H21b)=Sof(H21c)=Sof(C22)=Sof(H22c)=Sof(H22d)=Sof(C23)=
 Sof(H23c)=Sof(H23d)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(C25)=Sof(H25c)=Sof(H25d)=
 Sof(C26)=Sof(H26a)=Sof(H26b)=1-FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=
 Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19C)=Sof(H19D)=
 Sof(C20A)=Sof(H20A)=Sof(H20D)=Sof(C21A)=Sof(H21A)=Sof(H21D)=Sof(C22A)=
 Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26C)=Sof(H26D)=FVAR(1)
5.a Free rotating group:
 C15(C16,C17,C18,C19,C20,C21,C22,C23,C24,C25,C26)
5.b Ternary CH refined with riding coordinates:
 C15A(H15A), C15(H15)
5.c Secondary CH2 refined with riding coordinates:
 C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,H18B), C19A(H19C,H19D), C20A(H20A,
 H20D), C21A(H21A,H21D), C22A(H22A,H22B), C23A(H23A,H23B), C24A(H24C,H24D),
 C25A(H25A,H25B), C26A(H26C,H26D), C16(H16c,H16d), C17(H17c,H17d), C18(H18c,
 H18d), C19(H19a,H19b), C20(H20b,H20c), C21(H21b,H21c), C22(H22c,H22d),
 C23(H23c,H23d), C24(H24a,H24b), C25(H25c,H25d), C26(H26a,H26b)
5.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.6599(5) 0.698(3) 0.4827(7) 0.043(4) Uani 1 1 d . . . . .
C2 C 0.6455(6) 0.612(3) 0.5373(7) 0.042(4) Uani 1 1 d . . . . .
C3 C 0.5917(6) 0.938(3) 0.4972(7) 0.042(4) Uani 1 1 d . . . . .
C4 C 0.6267(6) 0.891(3) 0.4569(7) 0.045(4) Uani 1 1 d . . . . .
C5 C 0.7006(6) 0.718(3) 0.3927(7) 0.048(4) Uani 1 1 d . . . . .
C6 C 0.7311(7) 0.656(3) 0.3500(7) 0.055(4) Uani 1 1 d . . . . .
C7 C 0.6724(7) 0.977(4) 0.3046(8) 0.056(5) Uani 1 1 d . . . . .
C8 C 0.6653(6) 0.903(3) 0.3658(6) 0.043(4) Uani 1 1 d . . . . .
C9 C 0.5765(6) 0.738(3) 0.5874(6) 0.037(3) Uani 1 1 d . . . . .
C10 C 0.5461(6) 0.551(3) 0.5857(6) 0.048(4) Uani 1 1 d . . . . .
H10 H 0.543999 0.433326 0.556100 0.058 Uiso 1 1 calc R . . . .
C11 C 0.5169(6) 0.523(3) 0.6264(7) 0.049(4) Uani 1 1 d . . . . .
H11 H 0.495234 0.387450 0.625131 0.058 Uiso 1 1 calc R . . . .
C12 C 0.5198(7) 0.689(3) 0.6669(7) 0.048(4) Uani 1 1 d . . . . .
C13 C 0.5518(7) 0.898(3) 0.6689(6) 0.049(4) Uani 1 1 d . . . . .
H13 H 0.552496 1.018185 0.697153 0.058 Uiso 1 1 calc R . . . .
C14 C 0.5815(7) 0.918(3) 0.6286(7) 0.056(4) Uani 1 1 d . . . . .
H14 H 0.604305 1.050387 0.629228 0.067 Uiso 1 1 calc R . . . .
N1 N 0.6055(5) 0.770(2) 0.5442(6) 0.048(3) Uani 1 1 d . . . . .
N2 N 0.7122(5) 0.816(3) 0.3000(5) 0.050(3) Uani 1 1 d . . . . .
N3 N 0.4872(8) 0.672(3) 0.7101(8) 0.072(4) Uani 1 1 d . . . . .
O1 O 0.6656(5) 0.444(2) 0.5681(5) 0.058(3) Uani 1 1 d . . . . .
O2 O 0.5572(4) 1.103(2) 0.4884(4) 0.053(3) Uani 1 1 d . . . . .
O3 O 0.7658(4) 0.498(2) 0.3576(5) 0.057(3) Uani 1 1 d . . . . .
O4 O 0.6477(5) 1.140(3) 0.2707(5) 0.066(3) Uani 1 1 d . . . . .
O5 O 0.4491(6) 0.515(3) 0.6980(6) 0.088(4) Uani 1 1 d . . . . .
O6 O 0.4971(7) 0.815(3) 0.7529(6) 0.097(5) Uani 1 1 d . . . . .
S1 S 0.71127(15) 0.5548(14) 0.46009(17) 0.0472(10) Uani 1 1 d . . . . .
S2 S 0.61809(16) 1.0655(13) 0.39218(17) 0.0485(10) Uani 1 1 d . . . . .
C15A C 0.7317(17) 0.841(5) 0.2534(16) 0.127(14) Uani 0.32(2) 1 d D U P A 2
H15A H 0.768442 0.739524 0.275369 0.153 Uiso 0.32(2) 1 calc R . P A 2
C16A C 0.7721(14) 1.056(5) 0.2482(17) 0.132(14) Uani 0.32(2) 1 d D U P A 2
H16A H 0.743401 1.179788 0.223540 0.159 Uiso 0.32(2) 1 calc R . P A 2
H16B H 0.798828 1.112320 0.293219 0.159 Uiso 0.32(2) 1 calc R . P A 2
C17A C 0.8124(15) 0.997(5) 0.2141(15) 0.133(14) Uani 0.32(2) 1 d D U P A 2
H17A H 0.854970 0.960864 0.247578 0.159 Uiso 0.32(2) 1 calc R . P A 2
H17B H 0.795455 0.861989 0.185806 0.159 Uiso 0.32(2) 1 calc R . P A 2
C18A C 0.815(2) 1.194(6) 0.1724(11) 0.131(14) Uani 0.32(2) 1 d D U P A 2
H18A H 0.858674 1.232755 0.186077 0.157 Uiso 0.32(2) 1 calc R . P A 2
H18B H 0.795153 1.326164 0.183108 0.157 Uiso 0.32(2) 1 calc R . P A 2
C19A C 0.784(3) 1.165(6) 0.0982(11) 0.130(14) Uani 0.32(2) 1 d D U P A 2
H19C H 0.755042 1.295109 0.082027 0.156 Uiso 0.32(2) 1 calc R . P A 2
H19D H 0.817426 1.197526 0.085139 0.156 Uiso 0.32(2) 1 calc R . P A 2
C20A C 0.7505(14) 0.984(5) 0.0561(17) 0.128(14) Uani 0.32(2) 1 d D U P A 2
H20A H 0.777897 0.914500 0.038590 0.154 Uiso 0.32(2) 1 calc R . P A 2
H20D H 0.743713 0.867418 0.083993 0.154 Uiso 0.32(2) 1 calc R . P A 2
C21A C 0.6939(12) 1.024(8) 0.0030(17) 0.135(14) Uani 0.32(2) 1 d D U P A 2
H21A H 0.695872 0.967492 -0.037408 0.162 Uiso 0.32(2) 1 calc R . P A 2
H21D H 0.687676 1.190447 -0.001935 0.162 Uiso 0.32(2) 1 calc R . P A 2
C22A C 0.6395(12) 0.924(5) 0.006(2) 0.134(14) Uani 0.32(2) 1 d D U P A 2
H22A H 0.622343 1.032665 0.027466 0.161 Uiso 0.32(2) 1 calc R . P A 2
H22B H 0.607197 0.894289 -0.038994 0.161 Uiso 0.32(2) 1 calc R . P A 2
C23A C 0.6545(15) 0.714(5) 0.0434(15) 0.135(14) Uani 0.32(2) 1 d D U P A 2
H23A H 0.699433 0.705842 0.073285 0.162 Uiso 0.32(2) 1 calc R . P A 2
H23B H 0.643010 0.581768 0.013229 0.162 Uiso 0.32(2) 1 calc R . P A 2
C24A C 0.6172(14) 0.717(11) 0.0824(11) 0.133(14) Uani 0.32(2) 1 d D U P A 2
H24C H 0.581334 0.816092 0.057066 0.160 Uiso 0.32(2) 1 calc R . P A 2
H24D H 0.600042 0.561429 0.077983 0.160 Uiso 0.32(2) 1 calc R . P A 2
C25A C 0.6364(16) 0.777(10) 0.1511(12) 0.125(14) Uani 0.32(2) 1 d D U P A 2
H25A H 0.603235 0.731399 0.163646 0.151 Uiso 0.32(2) 1 calc R . P A 2
H25B H 0.640466 0.943914 0.155332 0.151 Uiso 0.32(2) 1 calc R . P A 2
C26A C 0.6951(17) 0.674(5) 0.1982(17) 0.123(14) Uani 0.32(2) 1 d D U P A 2
H26C H 0.720151 0.630846 0.174771 0.148 Uiso 0.32(2) 1 calc R . P A 2
H26D H 0.686386 0.535321 0.217281 0.148 Uiso 0.32(2) 1 calc R . P A 2
C15 C 0.7312(6) 0.799(3) 0.2471(5) 0.077(6) Uani 0.68(2) 1 d D U P A 1
H15 H 0.709343 0.935143 0.220885 0.092 Uiso 0.68(2) 1 calc R . P A 1
C16 C 0.8026(5) 0.883(3) 0.2722(5) 0.083(6) Uani 0.68(2) 1 d DG U P A 1
H16C H 0.810020 1.016776 0.301328 0.100 Uiso 0.68(2) 1 calc R . P A 1
H16D H 0.831090 0.761209 0.298348 0.100 Uiso 0.68(2) 1 calc R . P A 1
C17 C 0.8169(4) 0.946(3) 0.2150(6) 0.076(6) Uani 0.68(2) 1 d DG U P A 1
H17C H 0.862040 0.928776 0.229247 0.091 Uiso 0.68(2) 1 calc R . P A 1
H17D H 0.795286 0.837866 0.178328 0.091 Uiso 0.68(2) 1 calc R . P A 1
C18 C 0.7979(6) 1.184(3) 0.1896(6) 0.082(6) Uani 0.68(2) 1 d DG U P A 1
H18C H 0.831270 1.289871 0.217121 0.099 Uiso 0.68(2) 1 calc R . P A 1
H18D H 0.760048 1.224790 0.194322 0.099 Uiso 0.68(2) 1 calc R . P A 1
C19 C 0.7855(7) 1.212(3) 0.1182(7) 0.099(7) Uani 0.68(2) 1 d DG U P A 1
H19A H 0.771170 1.370353 0.106536 0.119 Uiso 0.68(2) 1 calc R . P A 1
H19B H 0.826578 1.203297 0.117843 0.119 Uiso 0.68(2) 1 calc R . P A 1
C20 C 0.7451(7) 1.078(3) 0.0639(5) 0.095(7) Uani 0.68(2) 1 d DG U P A 1
H20B H 0.763190 1.073389 0.031933 0.115 Uiso 0.68(2) 1 calc R . P A 1
H20C H 0.746898 0.921862 0.080506 0.115 Uiso 0.68(2) 1 calc R . P A 1
C21 C 0.6831(8) 1.132(3) 0.0285(6) 0.116(8) Uani 0.68(2) 1 d DG U P A 1
H21B H 0.677515 1.159973 -0.017165 0.139 Uiso 0.68(2) 1 calc R . P A 1
H21C H 0.678372 1.281865 0.045672 0.139 Uiso 0.68(2) 1 calc R . P A 1
C22 C 0.6282(7) 1.003(3) 0.0209(5) 0.110(8) Uani 0.68(2) 1 d DG U P A 1
H22C H 0.605486 1.095451 0.039766 0.132 Uiso 0.68(2) 1 calc R . P A 1
H22D H 0.601016 0.989275 -0.027089 0.132 Uiso 0.68(2) 1 calc R . P A 1
C23 C 0.6353(6) 0.778(3) 0.0490(5) 0.102(8) Uani 0.68(2) 1 d DG U P A 1
H23C H 0.679522 0.732686 0.069523 0.122 Uiso 0.68(2) 1 calc R . P A 1
H23D H 0.611452 0.666312 0.014275 0.122 Uiso 0.68(2) 1 calc R . P A 1
C24 C 0.6110(4) 0.787(3) 0.1002(7) 0.091(7) Uani 0.68(2) 1 d DG U P A 1
H24A H 0.615228 0.947737 0.114494 0.109 Uiso 0.68(2) 1 calc R . P A 1
H24B H 0.565916 0.758227 0.075934 0.109 Uiso 0.68(2) 1 calc R . P A 1
C25 C 0.6318(5) 0.655(3) 0.1605(7) 0.083(7) Uani 0.68(2) 1 d DG U P A 1
H25C H 0.610639 0.505934 0.149581 0.100 Uiso 0.68(2) 1 calc R . P A 1
H25D H 0.618514 0.733027 0.191086 0.100 Uiso 0.68(2) 1 calc R . P A 1
C26 C 0.6992(6) 0.616(3) 0.1951(7) 0.077(7) Uani 0.68(2) 1 d DG U P A 1
H26A H 0.716672 0.616373 0.162642 0.092 Uiso 0.68(2) 1 calc R . P A 1
H26B H 0.707210 0.465552 0.216660 0.092 Uiso 0.68(2) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.50(2) . ?
C1 C4 1.365(19) . ?
C1 S1 1.745(14) . ?
C2 N1 1.397(18) . ?
C2 O1 1.183(16) . ?
C3 C4 1.507(19) . ?
C3 N1 1.377(19) . ?
C3 O2 1.236(16) . ?
C4 S2 1.721(14) . ?
C5 C6 1.49(2) . ?
C5 C8 1.35(2) . ?
C5 S1 1.720(16) . ?
C6 N2 1.38(2) . ?
C6 O3 1.211(17) . ?
C7 C8 1.52(2) . ?
C7 N2 1.38(2) . ?
C7 O4 1.21(2) . ?
C8 S2 1.774(14) . ?
C9 C10 1.31(2) . ?
C9 C14 1.382(19) . ?
C9 N1 1.436(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.32(2) . ?
C12 C13 1.44(2) . ?
C12 N3 1.50(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.38(2) . ?
C14 H14 0.9500 . ?
N2 C15A 1.33(4) . ?
N2 C15 1.453(16) . ?
N3 O5 1.24(2) . ?
N3 O6 1.223(18) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.6285(13) . ?
C15A C26A 1.5282(13) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.5164(13) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.5089(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.5116(13) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.4206(13) . ?
C20A H20A 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.3808(13) . ?
C21A H21A 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.4655(13) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.4483(13) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.5036(13) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.4527(13) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.4716(13) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C15 H15 1.0000 . ?
C15 C16 1.6285 . ?
C15 C26 1.5282 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5164 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5089 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5117 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.4207 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 C21 1.3808 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 C22 1.4654 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.4483 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5037 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.4527 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.4716 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
C2 C1 S1 121.2(10) . . ?
C4 C1 C2 109.4(12) . . ?
C4 C1 S1 129.4(12) . . ?
N1 C2 C1 106.1(12) . . ?
O1 C2 C1 125.8(14) . . ?
O1 C2 N1 128.1(14) . . ?
N1 C3 C4 108.8(12) . . ?
O2 C3 C4 123.9(14) . . ?
O2 C3 N1 127.3(14) . . ?
C1 C4 C3 105.6(13) . . ?
C1 C4 S2 133.6(12) . . ?
C3 C4 S2 120.7(10) . . ?
C6 C5 S1 120.6(12) . . ?
C8 C5 C6 107.2(14) . . ?
C8 C5 S1 132.1(12) . . ?
N2 C6 C5 106.3(14) . . ?
O3 C6 C5 126.9(16) . . ?
O3 C6 N2 126.8(15) . . ?
N2 C7 C8 103.1(15) . . ?
O4 C7 C8 125.5(15) . . ?
O4 C7 N2 131.4(16) . . ?
C5 C8 C7 109.9(13) . . ?
C5 C8 S2 130.7(12) . . ?
C7 C8 S2 119.3(12) . . ?
C10 C9 C14 123.2(15) . . ?
C10 C9 N1 121.4(13) . . ?
C14 C9 N1 115.4(13) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(16) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(15) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 121.3(13) . . ?
C11 C12 N3 121.0(16) . . ?
C13 C12 N3 117.5(15) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.4(14) . . ?
C14 C13 H13 120.8 . . ?
C9 C14 H14 121.4 . . ?
C13 C14 C9 117.1(15) . . ?
C13 C14 H14 121.4 . . ?
C2 N1 C9 123.1(12) . . ?
C3 N1 C2 109.9(12) . . ?
C3 N1 C9 126.3(12) . . ?
C6 N2 C15 120.7(13) . . ?
C7 N2 C6 113.4(13) . . ?
C7 N2 C15 125.8(13) . . ?
C15A N2 C6 128(2) . . ?
C15A N2 C7 118(2) . . ?
O5 N3 C12 116.8(16) . . ?
O6 N3 C12 119.3(18) . . ?
O6 N3 O5 123.9(15) . . ?
C5 S1 C1 97.8(7) . . ?
C4 S2 C8 96.0(7) . . ?
N2 C15A H15A 94.6 . . ?
N2 C15A C16A 125(2) . . ?
N2 C15A C26A 107(2) . . ?
C16A C15A H15A 94.6 . . ?
C26A C15A H15A 94.6 . . ?
C26A C15A C16A 126(3) . . ?
C15A C16A H16A 109.0 . . ?
C15A C16A H16B 109.0 . . ?
H16A C16A H16B 107.8 . . ?
C17A C16A C15A 113(2) . . ?
C17A C16A H16A 109.0 . . ?
C17A C16A H16B 109.0 . . ?
C16A C17A H17A 109.7 . . ?
C16A C17A H17B 109.7 . . ?
H17A C17A H17B 108.2 . . ?
C18A C17A C16A 110(2) . . ?
C18A C17A H17A 109.7 . . ?
C18A C17A H17B 109.7 . . ?
C17A C18A H18A 107.8 . . ?
C17A C18A H18B 107.8 . . ?
C17A C18A C19A 118(2) . . ?
H18A C18A H18B 107.2 . . ?
C19A C18A H18A 107.8 . . ?
C19A C18A H18B 107.8 . . ?
C18A C19A H19C 104.0 . . ?
C18A C19A H19D 104.0 . . ?
H19C C19A H19D 105.4 . . ?
C20A C19A C18A 133(3) . . ?
C20A C19A H19C 104.0 . . ?
C20A C19A H19D 104.0 . . ?
C19A C20A H20A 107.3 . . ?
C19A C20A H20D 107.3 . . ?
H20A C20A H20D 106.9 . . ?
C21A C20A C19A 120(3) . . ?
C21A C20A H20A 107.3 . . ?
C21A C20A H20D 107.3 . . ?
C20A C21A H21A 108.2 . . ?
C20A C21A H21D 108.2 . . ?
C20A C21A C22A 116(3) . . ?
H21A C21A H21D 107.4 . . ?
C22A C21A H21A 108.2 . . ?
C22A C21A H21D 108.2 . . ?
C21A C22A H22A 109.2 . . ?
C21A C22A H22B 109.2 . . ?
H22A C22A H22B 107.9 . . ?
C23A C22A C21A 112(2) . . ?
C23A C22A H22A 109.2 . . ?
C23A C22A H22B 109.2 . . ?
C22A C23A H23A 110.6 . . ?
C22A C23A H23B 110.6 . . ?
C22A C23A C24A 105(2) . . ?
H23A C23A H23B 108.8 . . ?
C24A C23A H23A 110.6 . . ?
C24A C23A H23B 110.6 . . ?
C23A C24A H24C 105.0 . . ?
C23A C24A H24D 105.0 . . ?
H24C C24A H24D 105.8 . . ?
C25A C24A C23A 129(3) . . ?
C25A C24A H24C 105.0 . . ?
C25A C24A H24D 105.0 . . ?
C24A C25A H25A 108.5 . . ?
C24A C25A H25B 108.5 . . ?
C24A C25A C26A 115(2) . . ?
H25A C25A H25B 107.5 . . ?
C26A C25A H25A 108.5 . . ?
C26A C25A H25B 108.5 . . ?
C15A C26A H26C 109.6 . . ?
C15A C26A H26D 109.6 . . ?
C25A C26A C15A 110(2) . . ?
C25A C26A H26C 109.6 . . ?
C25A C26A H26D 109.6 . . ?
H26C C26A H26D 108.1 . . ?
N2 C15 H15 99.0 . . ?
N2 C15 C16 110.8(8) . . ?
N2 C15 C26 116.4(9) . . ?
C16 C15 H15 99.0 . . ?
C26 C15 H15 99.0 . . ?
C26 C15 C16 125.5 . . ?
C15 C16 H16C 109.2 . . ?
C15 C16 H16D 109.2 . . ?
H16C C16 H16D 107.9 . . ?
C17 C16 C15 112.0 . . ?
C17 C16 H16C 109.2 . . ?
C17 C16 H16D 109.2 . . ?
C16 C17 H17C 108.8 . . ?
C16 C17 H17D 108.8 . . ?
H17C C17 H17D 107.7 . . ?
C18 C17 C16 113.9 . . ?
C18 C17 H17C 108.8 . . ?
C18 C17 H17D 108.8 . . ?
C17 C18 H18C 109.0 . . ?
C17 C18 H18D 109.0 . . ?
C17 C18 C19 113.1 . . ?
H18C C18 H18D 107.8 . . ?
C19 C18 H18C 109.0 . . ?
C19 C18 H18D 109.0 . . ?
C18 C19 H19A 105.6 . . ?
C18 C19 H19B 105.6 . . ?
H19A C19 H19B 106.1 . . ?
C20 C19 C18 126.7 . . ?
C20 C19 H19A 105.6 . . ?
C20 C19 H19B 105.6 . . ?
C19 C20 H20B 106.9 . . ?
C19 C20 H20C 106.9 . . ?
H20B C20 H20C 106.7 . . ?
C21 C20 C19 121.6 . . ?
C21 C20 H20B 106.9 . . ?
C21 C20 H20C 106.9 . . ?
C20 C21 H21B 105.0 . . ?
C20 C21 H21C 105.0 . . ?
C20 C21 C22 129.2 . . ?
H21B C21 H21C 105.9 . . ?
C22 C21 H21B 105.0 . . ?
C22 C21 H21C 105.0 . . ?
C21 C22 H22C 107.3 . . ?
C21 C22 H22D 107.3 . . ?
H22C C22 H22D 106.9 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22C 107.3 . . ?
C23 C22 H22D 107.3 . . ?
C22 C23 H23C 110.3 . . ?
C22 C23 H23D 110.3 . . ?
C22 C23 C24 107.0 . . ?
H23C C23 H23D 108.6 . . ?
C24 C23 H23C 110.3 . . ?
C24 C23 H23D 110.3 . . ?
C23 C24 H24A 105.4 . . ?
C23 C24 H24B 105.4 . . ?
H24A C24 H24B 106.0 . . ?
C25 C24 C23 127.5 . . ?
C25 C24 H24A 105.4 . . ?
C25 C24 H24B 105.4 . . ?
C24 C25 H25C 108.5 . . ?
C24 C25 H25D 108.5 . . ?
C24 C25 C26 115.1 . . ?
H25C C25 H25D 107.5 . . ?
C26 C25 H25C 108.5 . . ?
C26 C25 H25D 108.5 . . ?
C15 C26 H26A 109.4 . . ?
C15 C26 H26B 109.4 . . ?
C25 C26 C15 111.3 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?

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
C1 C2 N1 C3 3.1(14) . . . . ?
C1 C2 N1 C9 174.1(11) . . . . ?
C1 C4 S2 C8 2.4(16) . . . . ?
C2 C1 C4 C3 2.2(15) . . . . ?
C2 C1 C4 S2 -176.0(12) . . . . ?
C2 C1 S1 C5 174.0(11) . . . . ?
C3 C4 S2 C8 -175.7(11) . . . . ?
C4 C1 C2 N1 -3.3(15) . . . . ?
C4 C1 C2 O1 177.8(14) . . . . ?
C4 C1 S1 C5 -5.0(14) . . . . ?
C4 C3 N1 C2 -1.8(15) . . . . ?
C4 C3 N1 C9 -172.5(12) . . . . ?
C5 C6 N2 C7 -0.1(17) . . . . ?
C5 C6 N2 C15A 173.6(18) . . . . ?
C5 C6 N2 C15 -176.8(12) . . . . ?
C5 C8 S2 C4 -5.7(15) . . . . ?
C6 C5 C8 C7 -1.5(15) . . . . ?
C6 C5 C8 S2 -178.8(11) . . . . ?
C6 C5 S1 C1 -175.2(11) . . . . ?
C6 N2 C15A C16A -112(3) . . . . ?
C6 N2 C15A C26A 83(3) . . . . ?
C6 N2 C15 C16 -77.4(13) . . . . ?
C6 N2 C15 C26 74.4(13) . . . . ?
C7 C8 S2 C4 177.2(11) . . . . ?
C7 N2 C15A C16A 61(4) . . . . ?
C7 N2 C15A C26A -103(2) . . . . ?
C7 N2 C15 C16 106.3(13) . . . . ?
C7 N2 C15 C26 -101.9(15) . . . . ?
C8 C5 C6 N2 1.0(15) . . . . ?
C8 C5 C6 O3 -179.2(14) . . . . ?
C8 C5 S1 C1 1.7(15) . . . . ?
C8 C7 N2 C6 -0.8(16) . . . . ?
C8 C7 N2 C15A -175.1(17) . . . . ?
C8 C7 N2 C15 175.8(13) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C9 C14 C13 -1(2) . . . . ?
C10 C9 N1 C2 -51.1(18) . . . . ?
C10 C9 N1 C3 118.4(15) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C11 C12 N3 177.7(13) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C11 C12 N3 O5 -12(2) . . . . ?
C11 C12 N3 O6 170.8(15) . . . . ?
C12 C13 C14 C9 2(2) . . . . ?
C13 C12 N3 O5 165.0(14) . . . . ?
C13 C12 N3 O6 -12(2) . . . . ?
C14 C9 C10 C11 0(2) . . . . ?
C14 C9 N1 C2 130.9(14) . . . . ?
C14 C9 N1 C3 -59.6(17) . . . . ?
N1 C3 C4 C1 -0.4(15) . . . . ?
N1 C3 C4 S2 178.2(10) . . . . ?
N1 C9 C10 C11 -178.4(12) . . . . ?
N1 C9 C14 C13 177.1(12) . . . . ?
N2 C7 C8 C5 1.4(15) . . . . ?
N2 C7 C8 S2 179.1(10) . . . . ?
N2 C15A C16A C17A 153(3) . . . . ?
N2 C15A C26A C25A 87(4) . . . . ?
N2 C15 C16 C17 -160.1(11) . . . . ?
N2 C15 C26 C25 61.0(11) . . . . ?
N3 C12 C13 C14 -179.1(13) . . . . ?
O1 C2 N1 C3 -178.1(14) . . . . ?
O1 C2 N1 C9 -7(2) . . . . ?
O2 C3 C4 C1 178.9(13) . . . . ?
O2 C3 C4 S2 -2.6(19) . . . . ?
O2 C3 N1 C2 179.0(13) . . . . ?
O2 C3 N1 C9 8(2) . . . . ?
O3 C6 N2 C7 -179.9(14) . . . . ?
O3 C6 N2 C15A -6(3) . . . . ?
O3 C6 N2 C15 3(2) . . . . ?
O4 C7 C8 C5 -178.3(14) . . . . ?
O4 C7 C8 S2 -1(2) . . . . ?
O4 C7 N2 C6 178.9(15) . . . . ?
O4 C7 N2 C15A 5(3) . . . . ?
O4 C7 N2 C15 -5(3) . . . . ?
S1 C1 C2 N1 177.5(9) . . . . ?
S1 C1 C2 O1 -1(2) . . . . ?
S1 C1 C4 C3 -178.8(10) . . . . ?
S1 C1 C4 S2 3(2) . . . . ?
S1 C5 C6 N2 178.6(10) . . . . ?
S1 C5 C6 O3 -2(2) . . . . ?
S1 C5 C8 C7 -178.7(11) . . . . ?
S1 C5 C8 S2 4(2) . . . . ?
C15A C16A C17A C18A 143(3) . . . . ?
C16A C15A C26A C25A -77(5) . . . . ?
C16A C17A C18A C19A -112(5) . . . . ?
C17A C18A C19A C20A 1(9) . . . . ?
C18A C19A C20A C21A 131(6) . . . . ?
C19A C20A C21A C22A -113(5) . . . . ?
C20A C21A C22A C23A -30(6) . . . . ?
C21A C22A C23A C24A 141(3) . . . . ?
C22A C23A C24A C25A -99(6) . . . . ?
C23A C24A C25A C26A -47(8) . . . . ?
C24A C25A C26A C15A 143(4) . . . . ?
C26A C15A C16A C17A -45(5) . . . . ?
C15 C16 C17 C18 83.6 . . . . ?
C16 C15 C26 C25 -151.8 . . . . ?
C16 C17 C18 C19 -154.6 . . . . ?
C17 C18 C19 C20 52.8 . . . . ?
C18 C19 C20 C21 88.9 . . . . ?
C19 C20 C21 C22 -116.8 . . . . ?
C20 C21 C22 C23 -4.8 . . . . ?
C21 C22 C23 C24 116.9 . . . . ?
C22 C23 C24 C25 -149.1 . . . . ?
C23 C24 C25 C26 38.5 . . . . ?
C24 C25 C26 C15 92.4 . . . . ?
C26 C15 C16 C17 51.2 . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.161 0.000 287 140 ' '
2 0.500 0.216 0.000 287 140 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
####################################################################### 
# 
# 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_8h_16db105_dabna_8h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006409'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.73(C26 H27 N3 O6 S2), 0.73(C14 H10), 0.27(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.8030(11)
_cell_length_b                   7.2330(4)
_cell_length_c                   20.8923(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.295(4)
_cell_angle_gamma                90
_cell_volume                     3436.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.1472
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23977
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3518
_reflns_number_total             8207
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         8207
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      0.859
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
 C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A,
 C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A,
 S1A, S2A, N1A, N2A, N3A, O1A, O2A, O3A, O4A, O5A, O6A
 with sigma for 1-2 distances of 0.00125 and sigma for 1-3 distances of 0.00125
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim
C37A \\sim C38A \\sim C39A \\sim C40A \\sim S1A \\sim S2A \\sim N1A \\sim N2A
\\sim N3A \\sim O1A \\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A: within
1.7A with sigma of 0.0025 and sigma for terminal atoms of 0.005
4. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(S1A)=Sof(S2A)=Sof(N1A)=
 Sof(N2A)=Sof(N3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
5.a Free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A,C7A,C8A,C9A,C10A,C11A,C12A,C13A,C14A,C15A,C16A,C17A,
 C18A,C19A,C20A,C21A,C22A,C23A,C24A,C25A,C26A,C27A,C28A,C29A,C30A,C31A,C32A,
 C33A,C34A,C35A,C36A,C37A,C38A,C39A,C40A,S1A,S2A,N1A,N2A,N3A,O1A,O2A,O3A,O4A,
 O5A,O6A)
5.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
5.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
5.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.17740(14) 0.4069(5) 0.57649(17) 0.0288(9) Uani 0.727(3) 1 d . . P A 1
C2 C 0.12327(18) 0.4101(5) 0.53060(19) 0.0320(10) Uani 0.727(3) 1 d . . P A 1
C3 C 0.20392(17) 0.4939(6) 0.4766(2) 0.0382(11) Uani 0.727(3) 1 d . . P A 1
C4 C 0.22356(14) 0.4574(5) 0.54475(17) 0.0292(10) Uani 0.727(3) 1 d . . P A 1
C5 C 0.24119(16) 0.4102(5) 0.68279(19) 0.0285(10) Uani 0.727(3) 1 d . . P A 1
C6 C 0.25826(17) 0.4007(5) 0.7536(2) 0.0305(10) Uani 0.727(3) 1 d . . P A 1
C7 C 0.33752(16) 0.4954(5) 0.70174(18) 0.0268(10) Uani 0.727(3) 1 d . . P A 1
C8 C 0.28742(15) 0.4622(5) 0.65279(18) 0.0278(10) Uani 0.727(3) 1 d . . P A 1
C9 C 0.10783(17) 0.4377(5) 0.41139(19) 0.0267(9) Uani 0.727(3) 1 d . . P A 1
C10 C 0.04898(18) 0.4864(6) 0.4092(2) 0.0318(10) Uani 0.727(3) 1 d . . P A 1
H10 H 0.032071 0.524907 0.447237 0.038 Uiso 0.727(3) 1 calc R . P A 1
C11 C 0.01503(18) 0.4789(6) 0.3521(2) 0.0334(11) Uani 0.727(3) 1 d . . P A 1
H11 H -0.025328 0.512570 0.350186 0.040 Uiso 0.727(3) 1 calc R . P A 1
C12 C 0.0402(2) 0.4223(6) 0.2977(2) 0.0335(11) Uani 0.727(3) 1 d . . P A 1
C13 C 0.0981(2) 0.3735(7) 0.2997(2) 0.0416(12) Uani 0.727(3) 1 d . . P A 1
H13 H 0.114766 0.334461 0.261593 0.050 Uiso 0.727(3) 1 calc R . P A 1
C14 C 0.13219(19) 0.3805(6) 0.3562(2) 0.0356(11) Uani 0.727(3) 1 d . . P A 1
H14 H 0.172477 0.346185 0.357531 0.043 Uiso 0.727(3) 1 calc R . P A 1
C15 C 0.35412(17) 0.4657(6) 0.82270(18) 0.0276(9) Uani 0.727(3) 1 d . . P A 1
H15 H 0.387815 0.549758 0.815532 0.033 Uiso 0.727(3) 1 calc R . P A 1
C16 C 0.37961(19) 0.2775(6) 0.8410(2) 0.0343(11) Uani 0.727(3) 1 d . . P A 1
H16C H 0.347612 0.184814 0.836571 0.041 Uiso 0.727(3) 1 calc R . P A 1
H16D H 0.394354 0.280763 0.886782 0.041 Uiso 0.727(3) 1 calc R . P A 1
C17 C 0.4294(2) 0.2138(7) 0.8015(2) 0.0428(12) Uani 0.727(3) 1 d . . P A 1
H17C H 0.441247 0.087606 0.815519 0.051 Uiso 0.727(3) 1 calc R . P A 1
H17D H 0.414150 0.205951 0.755926 0.051 Uiso 0.727(3) 1 calc R . P A 1
C18 C 0.48353(19) 0.3363(8) 0.8059(2) 0.0410(13) Uani 0.727(3) 1 d . . P A 1
H18C H 0.471854 0.461135 0.790280 0.049 Uiso 0.727(3) 1 calc R . P A 1
H18D H 0.511822 0.286456 0.776592 0.049 Uiso 0.727(3) 1 calc R . P A 1
C19 C 0.5150(2) 0.3553(8) 0.8728(2) 0.0442(13) Uani 0.727(3) 1 d . . P A 1
H19C H 0.539073 0.243261 0.882052 0.053 Uiso 0.727(3) 1 calc R . P A 1
H19D H 0.485089 0.361067 0.904735 0.053 Uiso 0.727(3) 1 calc R . P A 1
C20 C 0.55483(19) 0.5258(11) 0.8812(2) 0.0636(18) Uani 0.727(3) 1 d . . P A 1
H20C H 0.581369 0.510231 0.920584 0.076 Uiso 0.727(3) 1 calc R . P A 1
H20D H 0.579567 0.533717 0.844357 0.076 Uiso 0.727(3) 1 calc R . P A 1
C21 C 0.5211(2) 0.7054(9) 0.8861(3) 0.0553(15) Uani 0.727(3) 1 d . . P A 1
H21C H 0.547748 0.810000 0.878588 0.066 Uiso 0.727(3) 1 calc R . P A 1
H21D H 0.488706 0.708133 0.851769 0.066 Uiso 0.727(3) 1 calc R . P A 1
C22 C 0.4956(2) 0.7323(8) 0.9502(2) 0.0459(13) Uani 0.727(3) 1 d . . P A 1
H22C H 0.527402 0.775352 0.981535 0.055 Uiso 0.727(3) 1 calc R . P A 1
H22D H 0.482212 0.610550 0.965223 0.055 Uiso 0.727(3) 1 calc R . P A 1
C23 C 0.4444(2) 0.8677(7) 0.9511(2) 0.0514(14) Uani 0.727(3) 1 d . . P A 1
H23C H 0.433866 0.881578 0.995959 0.062 Uiso 0.727(3) 1 calc R . P A 1
H23D H 0.457785 0.989915 0.936619 0.062 Uiso 0.727(3) 1 calc R . P A 1
C24 C 0.3897(2) 0.8133(7) 0.9098(2) 0.0457(13) Uani 0.727(3) 1 d . . P A 1
H24C H 0.399963 0.802683 0.864752 0.055 Uiso 0.727(3) 1 calc R . P A 1
H24D H 0.360333 0.913493 0.911654 0.055 Uiso 0.727(3) 1 calc R . P A 1
C25 C 0.3618(2) 0.6335(7) 0.92902(19) 0.0373(11) Uani 0.727(3) 1 d . . P A 1
H25C H 0.393328 0.543179 0.941101 0.045 Uiso 0.727(3) 1 calc R . P A 1
H25D H 0.339802 0.655884 0.967364 0.045 Uiso 0.727(3) 1 calc R . P A 1
C26 C 0.32044(18) 0.5502(6) 0.87674(19) 0.0362(11) Uani 0.727(3) 1 d . . P A 1
H26C H 0.293461 0.647256 0.858568 0.043 Uiso 0.727(3) 1 calc R . P A 1
H26D H 0.296390 0.453119 0.895513 0.043 Uiso 0.727(3) 1 calc R . P A 1
N1 N 0.14372(14) 0.4479(4) 0.47026(15) 0.0276(8) Uani 0.727(3) 1 d . . P A 1
N2 N 0.31713(14) 0.4539(5) 0.76134(16) 0.0282(8) Uani 0.727(3) 1 d . . P A 1
N3 N 0.0040(2) 0.4202(7) 0.2364(2) 0.0514(13) Uani 0.727(3) 1 d . . P A 1
O1 O 0.07431(14) 0.3657(5) 0.54208(16) 0.0330(9) Uani 0.727(3) 1 d . . P A 1
O2 O 0.23433(14) 0.5299(6) 0.43378(14) 0.0455(13) Uani 0.727(3) 1 d . . P A 1
O3 O 0.22768(15) 0.3535(5) 0.79508(15) 0.0405(10) Uani 0.727(3) 1 d . . P A 1
O4 O 0.38646(12) 0.5494(5) 0.69266(16) 0.0387(11) Uani 0.727(3) 1 d . . P A 1
O5 O -0.0494(2) 0.4340(8) 0.2373(2) 0.0800(17) Uani 0.727(3) 1 d . . P A 1
O6 O 0.0286(3) 0.4058(9) 0.1873(2) 0.0869(19) Uani 0.727(3) 1 d . . P A 1
S1 S 0.16949(10) 0.3580(3) 0.65397(11) 0.0382(7) Uani 0.727(3) 1 d . . P A 1
S2 S 0.29478(8) 0.4806(4) 0.57024(10) 0.0374(5) Uani 0.727(3) 1 d . . P A 1
C27 C 0.12610(16) 0.8466(5) 0.6154(2) 0.0378(11) Uani 0.727(3) 1 d . . P A 1
H27 H 0.091116 0.813542 0.634654 0.045 Uiso 0.727(3) 1 calc R . P A 1
C28 C 0.12372(19) 0.8775(6) 0.5505(2) 0.0425(11) Uani 0.727(3) 1 d . . P A 1
C29 C 0.0699(2) 0.8661(7) 0.5109(3) 0.0614(14) Uani 0.727(3) 1 d . . P A 1
H29 H 0.034536 0.835122 0.529670 0.074 Uiso 0.727(3) 1 calc R . P A 1
C30 C 0.0685(3) 0.8993(8) 0.4461(3) 0.086(2) Uani 0.727(3) 1 d . . P A 1
H30 H 0.032045 0.894114 0.421051 0.103 Uiso 0.727(3) 1 calc R . P A 1
C31 C 0.1186(4) 0.9396(8) 0.4170(3) 0.092(2) Uani 0.727(3) 1 d . . P A 1
H31 H 0.117301 0.953683 0.371746 0.110 Uiso 0.727(3) 1 calc R . P A 1
C32 C 0.1696(3) 0.9591(7) 0.4526(3) 0.0680(16) Uani 0.727(3) 1 d . . P A 1
H32 H 0.203469 0.995306 0.431886 0.082 Uiso 0.727(3) 1 calc R . P A 1
C33 C 0.1753(2) 0.9282(6) 0.5201(2) 0.0493(12) Uani 0.727(3) 1 d . . P A 1
C34 C 0.22720(17) 0.9459(5) 0.5590(2) 0.0453(12) Uani 0.727(3) 1 d . . P A 1
H34 H 0.261946 0.979494 0.539439 0.054 Uiso 0.727(3) 1 calc R . P A 1
C35 C 0.23099(18) 0.9176(6) 0.6243(2) 0.0456(11) Uani 0.727(3) 1 d . . P A 1
C36 C 0.2845(2) 0.9349(7) 0.6641(3) 0.0716(17) Uani 0.727(3) 1 d . . P A 1
H36 H 0.319587 0.964916 0.644638 0.086 Uiso 0.727(3) 1 calc R . P A 1
C37 C 0.2869(3) 0.9107(7) 0.7274(4) 0.075(2) Uani 0.727(3) 1 d . . P A 1
H37 H 0.323201 0.926547 0.752118 0.090 Uiso 0.727(3) 1 calc R . P A 1
C38 C 0.2361(3) 0.8616(7) 0.7582(2) 0.0686(18) Uani 0.727(3) 1 d . . P A 1
H38 H 0.237984 0.849321 0.803623 0.082 Uiso 0.727(3) 1 calc R . P A 1
C39 C 0.1845(2) 0.8319(6) 0.7228(2) 0.0552(14) Uani 0.727(3) 1 d . . P A 1
H39 H 0.151322 0.789992 0.743635 0.066 Uiso 0.727(3) 1 calc R . P A 1
C40 C 0.17890(18) 0.8624(6) 0.6543(2) 0.0416(11) Uani 0.727(3) 1 d . . P A 1
C1A C 0.16681(19) 0.5076(5) 0.5826(2) 0.0362(12) Uani 0.273(3) 1 d . U P A 2
C2A C 0.1275(2) 0.3841(6) 0.5312(3) 0.0355(14) Uani 0.273(3) 1 d G U P A 2
C3A C 0.2053(2) 0.4795(7) 0.4753(2) 0.0358(14) Uani 0.273(3) 1 d G U P A 2
C4A C 0.22043(18) 0.5614(6) 0.5486(2) 0.0367(12) Uani 0.273(3) 1 d G U P A 2
C5A C 0.2461(2) 0.4047(6) 0.6823(2) 0.045(2) Uani 0.273(3) 1 d G U P A 2
C6A C 0.2651(3) 0.3913(8) 0.7509(2) 0.046(2) Uani 0.273(3) 1 d G U P A 2
C7A C 0.3422(2) 0.4964(9) 0.6977(3) 0.046(2) Uani 0.273(3) 1 d G U P A 2
C8A C 0.2917(2) 0.4636(7) 0.6503(2) 0.046(2) Uani 0.273(3) 1 d G U P A 2
C9A C 0.1090(3) 0.4171(8) 0.4127(3) 0.0359(16) Uani 0.273(3) 1 d G U P A 2
C10A C 0.0489(3) 0.4545(9) 0.4137(3) 0.0354(17) Uani 0.273(3) 1 d G U P A 2
H10A H 0.032945 0.488995 0.452697 0.043 Uiso 0.273(3) 1 calc R . P A 2
C11A C 0.0130(3) 0.4410(11) 0.3578(3) 0.0362(18) Uani 0.273(3) 1 d G U P A 2
H11A H -0.028086 0.463413 0.357541 0.043 Uiso 0.273(3) 1 calc R . P A 2
C12A C 0.0390(4) 0.3931(12) 0.3016(3) 0.0374(18) Uani 0.273(3) 1 d G U P A 2
C13A C 0.0984(4) 0.3582(12) 0.2998(3) 0.0376(18) Uani 0.273(3) 1 d G U P A 2
H13A H 0.114583 0.328270 0.260444 0.045 Uiso 0.273(3) 1 calc R . P A 2
C14A C 0.1336(3) 0.3677(10) 0.3557(3) 0.0367(18) Uani 0.273(3) 1 d G U P A 2
H14A H 0.174361 0.340954 0.355834 0.044 Uiso 0.273(3) 1 calc R . P A 2
C15A C 0.3609(3) 0.4589(10) 0.8175(3) 0.047(2) Uani 0.273(3) 1 d G U P A 2
H15A H 0.393865 0.546261 0.810712 0.057 Uiso 0.273(3) 1 calc R . P A 2
C16A C 0.3880(3) 0.2680(11) 0.8334(3) 0.048(2) Uani 0.273(3) 1 d G U P A 2
H16A H 0.403355 0.267347 0.879043 0.058 Uiso 0.273(3) 1 calc R . P A 2
H16B H 0.356595 0.173503 0.828289 0.058 Uiso 0.273(3) 1 calc R . P A 2
C17A C 0.4381(3) 0.2125(12) 0.7918(4) 0.050(2) Uani 0.273(3) 1 d G U P A 2
H17A H 0.422255 0.206724 0.746353 0.059 Uiso 0.273(3) 1 calc R . P A 2
H17B H 0.451833 0.087054 0.804435 0.059 Uiso 0.273(3) 1 calc R . P A 2
C18A C 0.4914(3) 0.3461(14) 0.7970(4) 0.049(2) Uani 0.273(3) 1 d G U P A 2
H18A H 0.519644 0.306821 0.765910 0.059 Uiso 0.273(3) 1 calc R . P A 2
H18B H 0.477540 0.471754 0.784629 0.059 Uiso 0.273(3) 1 calc R . P A 2
C19A C 0.5235(3) 0.3548(16) 0.8641(4) 0.051(2) Uani 0.273(3) 1 d G U P A 2
H19A H 0.494209 0.354690 0.896798 0.061 Uiso 0.273(3) 1 calc R . P A 2
H19B H 0.548400 0.243408 0.871068 0.061 Uiso 0.273(3) 1 calc R . P A 2
C20A C 0.5621(3) 0.5280(18) 0.8729(4) 0.052(2) Uani 0.273(3) 1 d G U P A 2
H20A H 0.586147 0.539206 0.835509 0.062 Uiso 0.273(3) 1 calc R . P A 2
H20B H 0.589432 0.511617 0.911562 0.062 Uiso 0.273(3) 1 calc R . P A 2
C21A C 0.5273(3) 0.7118(16) 0.8798(4) 0.051(2) Uani 0.273(3) 1 d G U P A 2
H21A H 0.553751 0.818211 0.874244 0.061 Uiso 0.273(3) 1 calc R . P A 2
H21B H 0.494746 0.718257 0.845787 0.061 Uiso 0.273(3) 1 calc R . P A 2
C22A C 0.5020(4) 0.7242(16) 0.9463(4) 0.050(2) Uani 0.273(3) 1 d G U P A 2
H22A H 0.533973 0.760928 0.978444 0.060 Uiso 0.273(3) 1 calc R . P A 2
H22B H 0.488296 0.599947 0.958231 0.060 Uiso 0.273(3) 1 calc R . P A 2
C23A C 0.4500(4) 0.8638(15) 0.9495(3) 0.050(2) Uani 0.273(3) 1 d G U P A 2
H23A H 0.440042 0.875595 0.994660 0.061 Uiso 0.273(3) 1 calc R . P A 2
H23B H 0.462756 0.986817 0.935136 0.061 Uiso 0.273(3) 1 calc R . P A 2
C24A C 0.3947(3) 0.8053(13) 0.9081(3) 0.050(2) Uani 0.273(3) 1 d G U P A 2
H24A H 0.404282 0.799625 0.862683 0.060 Uiso 0.273(3) 1 calc R . P A 2
H24B H 0.364062 0.900955 0.911434 0.060 Uiso 0.273(3) 1 calc R . P A 2
C25A C 0.3698(4) 0.6174(14) 0.9271(3) 0.049(2) Uani 0.273(3) 1 d G U P A 2
H25A H 0.348618 0.632770 0.966407 0.059 Uiso 0.273(3) 1 calc R . P A 2
H25B H 0.402713 0.530263 0.937029 0.059 Uiso 0.273(3) 1 calc R . P A 2
C26A C 0.3274(3) 0.5343(12) 0.8734(2) 0.048(2) Uani 0.273(3) 1 d G U P A 2
H26A H 0.304581 0.432884 0.891463 0.058 Uiso 0.273(3) 1 calc R . P A 2
H26B H 0.299324 0.630639 0.857046 0.058 Uiso 0.273(3) 1 calc R . P A 2
C27A C 0.13590(17) 0.7064(7) 0.6094(2) 0.0413(13) Uani 0.273(3) 1 d G U P A 2
H27A H 0.100097 0.679400 0.632626 0.050 Uiso 0.273(3) 1 calc R . P A 2
C28A C 0.12110(19) 0.8269(6) 0.5501(2) 0.0426(14) Uani 0.273(3) 1 d G U P A 2
C29A C 0.0647(2) 0.8519(8) 0.5215(3) 0.0441(16) Uani 0.273(3) 1 d G U P A 2
H29A H 0.030810 0.822549 0.543352 0.053 Uiso 0.273(3) 1 calc R . P A 2
C30A C 0.0604(2) 0.9197(8) 0.4614(3) 0.0458(17) Uani 0.273(3) 1 d G U P A 2
H30A H 0.022509 0.932867 0.439703 0.055 Uiso 0.273(3) 1 calc R . P A 2
C31A C 0.1108(3) 0.9727(8) 0.4292(3) 0.0457(17) Uani 0.273(3) 1 d G U P A 2
H31A H 0.105941 1.024345 0.387306 0.055 Uiso 0.273(3) 1 calc R . P A 2
C32A C 0.1664(3) 0.9494(7) 0.4585(3) 0.0443(16) Uani 0.273(3) 1 d G U P A 2
H32A H 0.200204 0.983418 0.437271 0.053 Uiso 0.273(3) 1 calc R . P A 2
C33A C 0.1717(2) 0.8750(6) 0.5197(2) 0.0429(14) Uani 0.273(3) 1 d G U P A 2
C34A C 0.22747(19) 0.7963(6) 0.5508(2) 0.0415(13) Uani 0.273(3) 1 d G U P A 2
H34A H 0.262598 0.838538 0.528887 0.050 Uiso 0.273(3) 1 calc R . P A 2
C35A C 0.2319(2) 0.8504(6) 0.6214(2) 0.0419(14) Uani 0.273(3) 1 d G U P A 2
C36A C 0.2802(2) 0.9276(7) 0.6549(3) 0.0423(16) Uani 0.273(3) 1 d G U P A 2
H36A H 0.313894 0.962839 0.633624 0.051 Uiso 0.273(3) 1 calc R . P A 2
C37A C 0.2783(3) 0.9528(7) 0.7212(3) 0.0427(17) Uani 0.273(3) 1 d G U P A 2
H37A H 0.311251 1.002749 0.745868 0.051 Uiso 0.273(3) 1 calc R . P A 2
C38A C 0.2288(3) 0.9050(8) 0.7502(2) 0.0427(17) Uani 0.273(3) 1 d G U P A 2
H38A H 0.227799 0.923376 0.795121 0.051 Uiso 0.273(3) 1 calc R . P A 2
C39A C 0.1804(2) 0.8311(8) 0.7163(2) 0.0427(16) Uani 0.273(3) 1 d G U P A 2
H39A H 0.146389 0.799158 0.737486 0.051 Uiso 0.273(3) 1 calc R . P A 2
C40A C 0.18192(19) 0.8044(6) 0.6518(2) 0.0424(14) Uani 0.273(3) 1 d G U P A 2
S1A S 0.1746(2) 0.3457(7) 0.6556(3) 0.0458(19) Uani 0.273(3) 1 d G U P A 2
S2A S 0.29924(19) 0.5175(8) 0.5702(2) 0.0340(13) Uani 0.273(3) 1 d G U P A 2
N1A N 0.1452(2) 0.4290(7) 0.4706(2) 0.0355(14) Uani 0.273(3) 1 d G U P A 2
N2A N 0.3235(3) 0.4504(9) 0.7577(3) 0.046(2) Uani 0.273(3) 1 d G U P A 2
N3A N 0.0013(4) 0.3843(14) 0.2424(3) 0.0403(18) Uani 0.273(3) 1 d G U P A 2
O1A O 0.0798(3) 0.3321(8) 0.5443(3) 0.034(2) Uani 0.273(3) 1 d G U P A 2
O2A O 0.2346(2) 0.5228(10) 0.4329(2) 0.037(2) Uani 0.273(3) 1 d G U P A 2
O3A O 0.2355(3) 0.3365(10) 0.7934(3) 0.049(3) Uani 0.273(3) 1 d G U P A 2
O4A O 0.38982(19) 0.5534(10) 0.6874(3) 0.046(3) Uani 0.273(3) 1 d G U P A 2
O5A O -0.0514(4) 0.3879(14) 0.2452(4) 0.046(2) Uani 0.273(3) 1 d G U P A 2
O6A O 0.0253(5) 0.3762(15) 0.1918(3) 0.046(2) Uani 0.273(3) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.505(5) . ?
C1 C4 1.336(4) . ?
C1 S1 1.680(4) . ?
C2 N1 1.403(4) . ?
C2 O1 1.203(4) . ?
C3 C4 1.484(5) . ?
C3 N1 1.409(4) . ?
C3 O2 1.200(4) . ?
C4 S2 1.679(4) . ?
C5 C6 1.503(5) . ?
C5 C8 1.321(4) . ?
C5 S1 1.741(3) . ?
C6 N2 1.394(4) . ?
C6 O3 1.201(4) . ?
C7 C8 1.494(4) . ?
C7 N2 1.394(4) . ?
C7 O4 1.211(3) . ?
C8 S2 1.750(3) . ?
C9 C10 1.385(4) . ?
C9 C14 1.381(4) . ?
C9 N1 1.427(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(5) . ?
C12 C13 1.365(5) . ?
C12 N3 1.470(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(5) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.518(4) . ?
C15 C26 1.539(4) . ?
C15 N2 1.483(4) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.524(4) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.517(5) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.529(5) . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.534(6) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.517(6) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.514(5) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.524(5) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.514(5) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.515(5) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.514(5) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.223(4) . ?
N3 O6 1.211(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(5) . ?
C27 C40 1.406(5) . ?
C28 C29 1.431(6) . ?
C28 C33 1.427(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.372(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.340(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.424(6) . ?
C33 C34 1.390(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(5) . ?
C35 C36 1.429(6) . ?
C35 C40 1.441(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.331(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.412(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.359(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.444(6) . ?
C1A C2A 1.6149 . ?
C1A C4A 1.5102 . ?
C1A C27A 1.7138 . ?
C1A S1A 1.9222 . ?
C2A N1A 1.3951 . ?
C2A O1A 1.2025 . ?
C3A C4A 1.6539 . ?
C3A N1A 1.4150 . ?
C3A O2A 1.1910 . ?
C4A C34A 1.7068 . ?
C4A S2A 1.8472 . ?
C5A C6A 1.4702 . ?
C5A C8A 1.3464 . ?
C5A S1A 1.7369 . ?
C6A N2A 1.3956 . ?
C6A O3A 1.2208 . ?
C7A C8A 1.4798 . ?
C7A N2A 1.3939 . ?
C7A O4A 1.1964 . ?
C8A S2A 1.7399 . ?
C9A C10A 1.3993 . ?
C9A C14A 1.3990 . ?
C9A N1A 1.4155 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3784 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3981 . ?
C12A C13A 1.3826 . ?
C12A N3A 1.4533 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3678 . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.5396 . ?
C15A C26A 1.5435 . ?
C15A N2A 1.4601 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.5396 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.5500 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.5351 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.5345 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.5607 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.5451 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.5636 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.5327 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.5371 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.5458 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.5308 . ?
C27A C40A 1.5003 . ?
C28A C29A 1.3889 . ?
C28A C33A 1.4030 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3446 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.4277 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3764 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3844 . ?
C33A C34A 1.4959 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.5224 . ?
C35A C36A 1.3785 . ?
C35A C40A 1.3863 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.4014 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3641 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.3741 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.3638 . ?
N3A O5A 1.2096 . ?
N3A O6A 1.2271 . ?

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
C2 C1 S1 118.4(3) . . ?
C4 C1 C2 108.6(3) . . ?
C4 C1 S1 132.9(3) . . ?
N1 C2 C1 105.3(3) . . ?
O1 C2 C1 126.7(3) . . ?
O1 C2 N1 127.4(3) . . ?
N1 C3 C4 105.6(3) . . ?
O2 C3 C4 127.1(3) . . ?
O2 C3 N1 126.5(3) . . ?
C1 C4 C3 109.4(3) . . ?
C1 C4 S2 130.5(3) . . ?
C3 C4 S2 120.1(3) . . ?
C6 C5 S1 119.9(2) . . ?
C8 C5 C6 108.9(3) . . ?
C8 C5 S1 131.3(3) . . ?
N2 C6 C5 106.1(3) . . ?
O3 C6 C5 127.0(3) . . ?
O3 C6 N2 126.9(3) . . ?
N2 C7 C8 106.7(3) . . ?
O4 C7 C8 127.7(3) . . ?
O4 C7 N2 125.6(3) . . ?
C5 C8 C7 108.5(3) . . ?
C5 C8 S2 128.9(3) . . ?
C7 C8 S2 122.5(2) . . ?
C10 C9 N1 120.4(3) . . ?
C14 C9 C10 119.9(3) . . ?
C14 C9 N1 119.6(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 N3 118.8(3) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 N3 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C26 112.0(3) . . ?
C26 C15 H15 107.4 . . ?
N2 C15 H15 107.4 . . ?
N2 C15 C16 110.4(3) . . ?
N2 C15 C26 112.0(3) . . ?
C15 C16 H16C 108.5 . . ?
C15 C16 H16D 108.5 . . ?
C15 C16 C17 114.9(3) . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.5 . . ?
C17 C16 H16D 108.5 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.2(3) . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.4 . . ?
C17 C18 H18D 108.4 . . ?
C17 C18 C19 115.6(3) . . ?
H18C C18 H18D 107.4 . . ?
C19 C18 H18C 108.4 . . ?
C19 C18 H18D 108.4 . . ?
C18 C19 H19C 108.7 . . ?
C18 C19 H19D 108.7 . . ?
C18 C19 C20 114.3(3) . . ?
H19C C19 H19D 107.6 . . ?
C20 C19 H19C 108.7 . . ?
C20 C19 H19D 108.7 . . ?
C19 C20 H20C 108.9 . . ?
C19 C20 H20D 108.9 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 C19 113.4(3) . . ?
C21 C20 H20C 108.9 . . ?
C21 C20 H20D 108.9 . . ?
C20 C21 H21C 108.9 . . ?
C20 C21 H21D 108.9 . . ?
H21C C21 H21D 107.7 . . ?
C22 C21 C20 113.5(3) . . ?
C22 C21 H21C 108.9 . . ?
C22 C21 H21D 108.9 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
C21 C22 C23 116.0(3) . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.5 . . ?
C22 C23 H23D 108.5 . . ?
H23C C23 H23D 107.5 . . ?
C24 C23 C22 115.1(3) . . ?
C24 C23 H23C 108.5 . . ?
C24 C23 H23D 108.5 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
C23 C24 C25 114.6(3) . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 H24C 108.6 . . ?
C25 C24 H24D 108.6 . . ?
C24 C25 H25C 108.8 . . ?
C24 C25 H25D 108.8 . . ?
H25C C25 H25D 107.7 . . ?
C26 C25 C24 113.7(3) . . ?
C26 C25 H25C 108.8 . . ?
C26 C25 H25D 108.8 . . ?
C15 C26 H26C 109.3 . . ?
C15 C26 H26D 109.3 . . ?
C25 C26 C15 111.7(3) . . ?
C25 C26 H26C 109.3 . . ?
C25 C26 H26D 109.3 . . ?
H26C C26 H26D 107.9 . . ?
C2 N1 C3 110.4(3) . . ?
C2 N1 C9 123.8(3) . . ?
C3 N1 C9 125.8(3) . . ?
C6 N2 C7 109.8(3) . . ?
C6 N2 C15 126.6(3) . . ?
C7 N2 C15 123.6(3) . . ?
O5 N3 C12 118.7(3) . . ?
O6 N3 C12 118.3(4) . . ?
O6 N3 O5 123.0(4) . . ?
C1 S1 C5 97.00(17) . . ?
C4 S2 C8 98.22(17) . . ?
C28 C27 H27 119.1 . . ?
C28 C27 C40 121.8(4) . . ?
C40 C27 H27 119.1 . . ?
C27 C28 C29 122.1(4) . . ?
C27 C28 C33 120.6(4) . . ?
C33 C28 C29 117.2(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(6) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(6) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 118.5 . . ?
C31 C32 C33 123.0(5) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C28 117.7(4) . . ?
C34 C33 C28 117.2(4) . . ?
C34 C33 C32 125.1(4) . . ?
C33 C34 H34 118.2 . . ?
C35 C34 C33 123.6(4) . . ?
C35 C34 H34 118.2 . . ?
C34 C35 C36 123.5(4) . . ?
C34 C35 C40 118.7(4) . . ?
C36 C35 C40 117.8(4) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.4(5) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(4) . . ?
C40 C39 H39 119.2 . . ?
C27 C40 C35 118.0(4) . . ?
C27 C40 C39 124.6(4) . . ?
C35 C40 C39 117.3(4) . . ?
C2A C1A C27A 117.4 . . ?
C2A C1A S1A 101.8 . . ?
C4A C1A C2A 105.0 . . ?
C4A C1A C27A 107.8 . . ?
C4A C1A S1A 120.0 . . ?
C27A C1A S1A 105.5 . . ?
N1A C2A C1A 106.9 . . ?
O1A C2A C1A 119.3 . . ?
O1A C2A N1A 127.4 . . ?
N1A C3A C4A 106.9 . . ?
O2A C3A C4A 120.3 . . ?
O2A C3A N1A 127.7 . . ?
C1A C4A C3A 102.8 . . ?
C1A C4A C34A 108.7 . . ?
C1A C4A S2A 130.4 . . ?
C3A C4A C34A 113.3 . . ?
C3A C4A S2A 107.3 . . ?
C34A C4A S2A 94.4 . . ?
C6A C5A S1A 119.8 . . ?
C8A C5A C6A 108.8 . . ?
C8A C5A S1A 131.4 . . ?
N2A C6A C5A 106.7 . . ?
O3A C6A C5A 126.4 . . ?
O3A C6A N2A 126.9 . . ?
N2A C7A C8A 106.7 . . ?
O4A C7A C8A 127.2 . . ?
O4A C7A N2A 126.0 . . ?
C5A C8A C7A 108.1 . . ?
C5A C8A S2A 133.1 . . ?
C7A C8A S2A 118.7 . . ?
C10A C9A N1A 118.9 . . ?
C14A C9A C10A 121.1 . . ?
C14A C9A N1A 120.0 . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A C9A 119.6 . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A H11A 121.1 . . ?
C10A C11A C12A 117.8 . . ?
C12A C11A H11A 121.1 . . ?
C11A C12A N3A 117.7 . . ?
C13A C12A C11A 123.2 . . ?
C13A C12A N3A 119.1 . . ?
C12A C13A H13A 120.7 . . ?
C14A C13A C12A 118.6 . . ?
C14A C13A H13A 120.7 . . ?
C9A C14A H14A 120.2 . . ?
C13A C14A C9A 119.6 . . ?
C13A C14A H14A 120.2 . . ?
C16A C15A H15A 107.7 . . ?
C16A C15A C26A 111.5 . . ?
C26A C15A H15A 107.7 . . ?
N2A C15A H15A 107.7 . . ?
N2A C15A C16A 110.3 . . ?
N2A C15A C26A 111.8 . . ?
C15A C16A H16A 108.7 . . ?
C15A C16A H16B 108.7 . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A C15A 114.4 . . ?
C17A C16A H16A 108.7 . . ?
C17A C16A H16B 108.7 . . ?
C16A C17A H17A 108.7 . . ?
C16A C17A H17B 108.7 . . ?
C16A C17A C18A 114.1 . . ?
H17A C17A H17B 107.6 . . ?
C18A C17A H17A 108.7 . . ?
C18A C17A H17B 108.7 . . ?
C17A C18A H18A 108.7 . . ?
C17A C18A H18B 108.7 . . ?
H18A C18A H18B 107.6 . . ?
C19A C18A C17A 114.1 . . ?
C19A C18A H18A 108.7 . . ?
C19A C18A H18B 108.7 . . ?
C18A C19A H19A 109.2 . . ?
C18A C19A H19B 109.2 . . ?
H19A C19A H19B 107.9 . . ?
C20A C19A C18A 111.9 . . ?
C20A C19A H19A 109.2 . . ?
C20A C19A H19B 109.2 . . ?
C19A C20A H20A 108.6 . . ?
C19A C20A H20B 108.6 . . ?
C19A C20A C21A 114.5 . . ?
H20A C20A H20B 107.6 . . ?
C21A C20A H20A 108.6 . . ?
C21A C20A H20B 108.6 . . ?
C20A C21A H21A 109.4 . . ?
C20A C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
C22A C21A C20A 111.1 . . ?
C22A C21A H21A 109.4 . . ?
C22A C21A H21B 109.4 . . ?
C21A C22A H22A 108.7 . . ?
C21A C22A H22B 108.7 . . ?
C21A C22A C23A 114.3 . . ?
H22A C22A H22B 107.6 . . ?
C23A C22A H22A 108.7 . . ?
C23A C22A H22B 108.7 . . ?
C22A C23A H23A 109.0 . . ?
C22A C23A H23B 109.0 . . ?
H23A C23A H23B 107.8 . . ?
C24A C23A C22A 113.0 . . ?
C24A C23A H23A 109.0 . . ?
C24A C23A H23B 109.0 . . ?
C23A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C23A C24A C25A 113.7 . . ?
H24A C24A H24B 107.7 . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 109.1 . . ?
C24A C25A H25B 109.1 . . ?
C24A C25A C26A 112.3 . . ?
H25A C25A H25B 107.9 . . ?
C26A C25A H25A 109.1 . . ?
C26A C25A H25B 109.1 . . ?
C15A C26A C25A 111.6 . . ?
C15A C26A H26A 109.3 . . ?
C15A C26A H26B 109.3 . . ?
C25A C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
C1A C27A H27A 111.4 . . ?
C28A C27A C1A 106.5 . . ?
C28A C27A H27A 111.4 . . ?
C40A C27A C1A 107.6 . . ?
C40A C27A H27A 111.4 . . ?
C40A C27A C28A 108.2 . . ?
C29A C28A C27A 124.3 . . ?
C29A C28A C33A 122.7 . . ?
C33A C28A C27A 111.6 . . ?
C28A C29A H29A 121.6 . . ?
C30A C29A C28A 116.7 . . ?
C30A C29A H29A 121.6 . . ?
C29A C30A H30A 118.9 . . ?
C29A C30A C31A 122.3 . . ?
C31A C30A H30A 118.9 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.3 . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A H32A 120.9 . . ?
C31A C32A C33A 118.2 . . ?
C33A C32A H32A 120.9 . . ?
C28A C33A C34A 114.2 . . ?
C32A C33A C28A 119.8 . . ?
C32A C33A C34A 124.2 . . ?
C4A C34A H34A 111.6 . . ?
C33A C34A C4A 106.9 . . ?
C33A C34A H34A 111.6 . . ?
C33A C34A C35A 108.5 . . ?
C35A C34A C4A 106.3 . . ?
C35A C34A H34A 111.6 . . ?
C36A C35A C34A 126.0 . . ?
C36A C35A C40A 121.2 . . ?
C40A C35A C34A 112.6 . . ?
C35A C36A H36A 121.0 . . ?
C35A C36A C37A 118.1 . . ?
C37A C36A H36A 121.0 . . ?
C36A C37A H37A 120.2 . . ?
C38A C37A C36A 119.6 . . ?
C38A C37A H37A 120.2 . . ?
C37A C38A H38A 119.0 . . ?
C37A C38A C39A 121.9 . . ?
C39A C38A H38A 119.0 . . ?
C38A C39A H39A 120.5 . . ?
C40A C39A C38A 119.0 . . ?
C40A C39A H39A 120.5 . . ?
C35A C40A C27A 113.9 . . ?
C39A C40A C27A 125.6 . . ?
C39A C40A C35A 120.1 . . ?
C5A S1A C1A 97.7 . . ?
C8A S2A C4A 96.3 . . ?
C2A N1A C3A 110.0 . . ?
C2A N1A C9A 125.0 . . ?
C3A N1A C9A 125.0 . . ?
C6A N2A C15A 126.3 . . ?
C7A N2A C6A 109.6 . . ?
C7A N2A C15A 124.0 . . ?
O5A N3A C12A 119.0 . . ?
O5A N3A O6A 123.5 . . ?
O6A N3A C12A 117.5 . . ?

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
C1 C2 N1 C3 -8.4(4) . . . . ?
C1 C2 N1 C9 170.9(3) . . . . ?
C1 C4 S2 C8 -10.8(4) . . . . ?
C2 C1 C4 C3 -1.0(4) . . . . ?
C2 C1 C4 S2 179.6(3) . . . . ?
C2 C1 S1 C5 -171.1(3) . . . . ?
C3 C4 S2 C8 169.9(3) . . . . ?
C4 C1 C2 N1 5.7(4) . . . . ?
C4 C1 C2 O1 176.9(4) . . . . ?
C4 C1 S1 C5 4.0(4) . . . . ?
C4 C3 N1 C2 7.9(4) . . . . ?
C4 C3 N1 C9 -171.4(3) . . . . ?
C5 C6 N2 C7 0.2(4) . . . . ?
C5 C6 N2 C15 -179.6(3) . . . . ?
C5 C8 S2 C4 11.4(4) . . . . ?
C6 C5 C8 C7 -1.5(4) . . . . ?
C6 C5 C8 S2 175.0(3) . . . . ?
C6 C5 S1 C1 176.3(3) . . . . ?
C7 C8 S2 C4 -172.6(3) . . . . ?
C8 C5 C6 N2 0.9(4) . . . . ?
C8 C5 C6 O3 -177.9(4) . . . . ?
C8 C5 S1 C1 -3.0(4) . . . . ?
C8 C7 N2 C6 -1.0(4) . . . . ?
C8 C7 N2 C15 178.8(3) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C9 C14 C13 0.4(5) . . . . ?
C10 C9 N1 C2 34.6(5) . . . . ?
C10 C9 N1 C3 -146.3(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C11 C12 N3 -178.1(3) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C11 C12 N3 O5 -13.9(5) . . . . ?
C11 C12 N3 O6 165.7(4) . . . . ?
C12 C13 C14 C9 -0.2(6) . . . . ?
C13 C12 N3 O5 167.9(4) . . . . ?
C13 C12 N3 O6 -12.5(6) . . . . ?
C14 C9 C10 C11 -0.5(5) . . . . ?
C14 C9 N1 C2 -146.0(3) . . . . ?
C14 C9 N1 C3 33.2(5) . . . . ?
C15 C16 C17 C18 61.3(4) . . . . ?
C16 C15 C26 C25 78.7(4) . . . . ?
C16 C15 N2 C6 84.0(4) . . . . ?
C16 C15 N2 C7 -95.8(4) . . . . ?
C16 C17 C18 C19 61.5(4) . . . . ?
C17 C18 C19 C20 -159.7(3) . . . . ?
C18 C19 C20 C21 74.0(4) . . . . ?
C19 C20 C21 C22 75.0(4) . . . . ?
C20 C21 C22 C23 -158.8(3) . . . . ?
C21 C22 C23 C24 63.0(5) . . . . ?
C22 C23 C24 C25 61.8(5) . . . . ?
C23 C24 C25 C26 -161.4(3) . . . . ?
C24 C25 C26 C15 73.3(4) . . . . ?
C26 C15 C16 C17 -160.5(3) . . . . ?
C26 C15 N2 C6 -41.5(4) . . . . ?
C26 C15 N2 C7 138.7(3) . . . . ?
N1 C3 C4 C1 -4.1(4) . . . . ?
N1 C3 C4 S2 175.4(3) . . . . ?
N1 C9 C10 C11 179.0(3) . . . . ?
N1 C9 C14 C13 -179.0(3) . . . . ?
N2 C7 C8 C5 1.6(4) . . . . ?
N2 C7 C8 S2 -175.2(2) . . . . ?
N2 C15 C16 C17 74.0(4) . . . . ?
N2 C15 C26 C25 -156.7(3) . . . . ?
N3 C12 C13 C14 178.1(3) . . . . ?
O1 C2 N1 C3 -179.5(4) . . . . ?
O1 C2 N1 C9 -0.3(6) . . . . ?
O2 C3 C4 C1 -174.7(4) . . . . ?
O2 C3 C4 S2 4.8(6) . . . . ?
O2 C3 N1 C2 178.5(4) . . . . ?
O2 C3 N1 C9 -0.7(6) . . . . ?
O3 C6 N2 C7 178.9(4) . . . . ?
O3 C6 N2 C15 -0.9(6) . . . . ?
O4 C7 C8 C5 -177.8(3) . . . . ?
O4 C7 C8 S2 5.4(5) . . . . ?
O4 C7 N2 C6 178.4(3) . . . . ?
O4 C7 N2 C15 -1.8(5) . . . . ?
S1 C1 C2 N1 -178.0(3) . . . . ?
S1 C1 C2 O1 -6.8(5) . . . . ?
S1 C1 C4 C3 -176.5(4) . . . . ?
S1 C1 C4 S2 4.2(6) . . . . ?
S1 C5 C6 N2 -178.6(2) . . . . ?
S1 C5 C6 O3 2.7(5) . . . . ?
S1 C5 C8 C7 177.9(3) . . . . ?
S1 C5 C8 S2 -5.6(6) . . . . ?
C27 C28 C29 C30 179.4(4) . . . . ?
C27 C28 C33 C32 -179.7(4) . . . . ?
C27 C28 C33 C34 -0.6(6) . . . . ?
C28 C27 C40 C35 1.7(6) . . . . ?
C28 C27 C40 C39 180.0(4) . . . . ?
C28 C29 C30 C31 1.7(8) . . . . ?
C28 C33 C34 C35 -0.1(6) . . . . ?
C29 C28 C33 C32 -1.4(6) . . . . ?
C29 C28 C33 C34 177.7(4) . . . . ?
C29 C30 C31 C32 -4.4(9) . . . . ?
C30 C31 C32 C33 4.2(8) . . . . ?
C31 C32 C33 C28 -1.2(7) . . . . ?
C31 C32 C33 C34 179.7(5) . . . . ?
C32 C33 C34 C35 179.0(4) . . . . ?
C33 C28 C29 C30 1.2(6) . . . . ?
C33 C34 C35 C36 179.6(4) . . . . ?
C33 C34 C35 C40 1.5(6) . . . . ?
C34 C35 C36 C37 178.6(5) . . . . ?
C34 C35 C40 C27 -2.2(6) . . . . ?
C34 C35 C40 C39 179.3(4) . . . . ?
C35 C36 C37 C38 1.6(8) . . . . ?
C36 C35 C40 C27 179.5(4) . . . . ?
C36 C35 C40 C39 1.1(6) . . . . ?
C36 C37 C38 C39 2.5(7) . . . . ?
C37 C38 C39 C40 -4.6(6) . . . . ?
C38 C39 C40 C27 -175.5(4) . . . . ?
C38 C39 C40 C35 2.8(6) . . . . ?
C40 C27 C28 C29 -178.4(4) . . . . ?
C40 C27 C28 C33 -0.3(6) . . . . ?
C40 C35 C36 C37 -3.3(7) . . . . ?
C1A C2A N1A C3A 30.6 . . . . ?
C1A C2A N1A C9A -152.2 . . . . ?
C1A C4A C34A C33A -57.8 . . . . ?
C1A C4A C34A C35A 57.9 . . . . ?
C1A C4A S2A C8A -17.4 . . . . ?
C1A C27A C28A C29A 104.5 . . . . ?
C1A C27A C28A C33A -62.1 . . . . ?
C1A C27A C40A C35A 59.4 . . . . ?
C1A C27A C40A C39A -113.3 . . . . ?
C2A C1A C4A C3A 5.3 . . . . ?
C2A C1A C4A C34A 125.6 . . . . ?
C2A C1A C4A S2A -121.2 . . . . ?
C2A C1A C27A C28A -59.6 . . . . ?
C2A C1A C27A C40A -175.4 . . . . ?
C3A C4A C34A C33A 55.9 . . . . ?
C3A C4A C34A C35A 171.6 . . . . ?
C3A C4A S2A C8A -142.1 . . . . ?
C4A C1A C2A N1A -21.4 . . . . ?
C4A C1A C2A O1A -175.2 . . . . ?
C4A C1A C27A C28A 58.6 . . . . ?
C4A C1A C27A C40A -57.2 . . . . ?
C4A C3A N1A C2A -27.0 . . . . ?
C4A C3A N1A C9A 155.8 . . . . ?
C4A C34A C35A C36A 114.5 . . . . ?
C4A C34A C35A C40A -62.2 . . . . ?
C5A C6A N2A C7A -1.0 . . . . ?
C5A C6A N2A C15A -179.2 . . . . ?
C5A C8A S2A C4A 22.0 . . . . ?
C6A C5A C8A C7A -1.6 . . . . ?
C6A C5A C8A S2A -177.0 . . . . ?
C6A C5A S1A C1A 151.0 . . . . ?
C7A C8A S2A C4A -153.0 . . . . ?
C8A C5A C6A N2A 1.7 . . . . ?
C8A C5A C6A O3A -177.4 . . . . ?
C8A C5A S1A C1A -29.7 . . . . ?
C8A C7A N2A C6A 0.1 . . . . ?
C8A C7A N2A C15A 178.3 . . . . ?
C9A C10A C11A C12A -1.2 . . . . ?
C10A C9A C14A C13A 1.0 . . . . ?
C10A C9A N1A C2A 33.8 . . . . ?
C10A C9A N1A C3A -149.4 . . . . ?
C10A C11A C12A C13A 0.4 . . . . ?
C10A C11A C12A N3A -178.2 . . . . ?
C11A C12A C13A C14A 1.1 . . . . ?
C11A C12A N3A O5A -12.1 . . . . ?
C11A C12A N3A O6A 166.9 . . . . ?
C12A C13A C14A C9A -1.8 . . . . ?
C13A C12A N3A O5A 169.3 . . . . ?
C13A C12A N3A O6A -11.8 . . . . ?
C14A C9A C10A C11A 0.6 . . . . ?
C14A C9A N1A C2A -145.8 . . . . ?
C14A C9A N1A C3A 31.0 . . . . ?
C15A C16A C17A C18A 60.2 . . . . ?
C16A C15A C26A C25A 79.2 . . . . ?
C16A C15A N2A C6A 82.9 . . . . ?
C16A C15A N2A C7A -95.1 . . . . ?
C16A C17A C18A C19A 63.5 . . . . ?
C17A C18A C19A C20A -161.9 . . . . ?
C18A C19A C20A C21A 73.1 . . . . ?
C19A C20A C21A C22A 73.2 . . . . ?
C20A C21A C22A C23A -160.0 . . . . ?
C21A C22A C23A C24A 66.2 . . . . ?
C22A C23A C24A C25A 60.0 . . . . ?
C23A C24A C25A C26A -162.2 . . . . ?
C24A C25A C26A C15A 74.0 . . . . ?
C26A C15A C16A C17A -160.6 . . . . ?
C26A C15A N2A C6A -41.8 . . . . ?
C26A C15A N2A C7A 140.2 . . . . ?
C27A C1A C2A N1A 98.2 . . . . ?
C27A C1A C2A O1A -55.5 . . . . ?
C27A C1A C4A C3A -120.6 . . . . ?
C27A C1A C4A C34A -0.3 . . . . ?
C27A C1A C4A S2A 113.0 . . . . ?
C27A C28A C29A C30A -163.0 . . . . ?
C27A C28A C33A C32A 166.4 . . . . ?
C27A C28A C33A C34A 1.0 . . . . ?
C28A C27A C40A C35A -55.3 . . . . ?
C28A C27A C40A C39A 131.9 . . . . ?
C28A C29A C30A C31A -3.0 . . . . ?
C28A C33A C34A C4A 60.3 . . . . ?
C28A C33A C34A C35A -54.0 . . . . ?
C29A C28A C33A C32A -0.5 . . . . ?
C29A C28A C33A C34A -165.9 . . . . ?
C29A C30A C31A C32A 2.3 . . . . ?
C30A C31A C32A C33A -0.4 . . . . ?
C31A C32A C33A C28A -0.4 . . . . ?
C31A C32A C33A C34A 163.4 . . . . ?
C32A C33A C34A C4A -104.4 . . . . ?
C32A C33A C34A C35A 141.3 . . . . ?
C33A C28A C29A C30A 2.2 . . . . ?
C33A C34A C35A C36A -130.8 . . . . ?
C33A C34A C35A C40A 52.6 . . . . ?
C34A C4A S2A C8A 101.9 . . . . ?
C34A C35A C36A C37A -174.2 . . . . ?
C34A C35A C40A C27A 2.1 . . . . ?
C34A C35A C40A C39A 175.2 . . . . ?
C35A C36A C37A C38A -1.6 . . . . ?
C36A C35A C40A C27A -174.8 . . . . ?
C36A C35A C40A C39A -1.6 . . . . ?
C36A C37A C38A C39A 0.5 . . . . ?
C37A C38A C39A C40A 0.1 . . . . ?
C38A C39A C40A C27A 172.7 . . . . ?
C38A C39A C40A C35A 0.4 . . . . ?
C40A C27A C28A C29A -140.0 . . . . ?
C40A C27A C28A C33A 53.4 . . . . ?
C40A C35A C36A C37A 2.2 . . . . ?
S1A C1A C2A N1A -147.2 . . . . ?
S1A C1A C2A O1A 59.0 . . . . ?
S1A C1A C4A C3A 118.8 . . . . ?
S1A C1A C4A C34A -120.9 . . . . ?
S1A C1A C4A S2A -7.6 . . . . ?
S1A C1A C27A C28A -172.1 . . . . ?
S1A C1A C27A C40A 72.1 . . . . ?
S1A C5A C6A N2A -178.8 . . . . ?
S1A C5A C6A O3A 2.1 . . . . ?
S1A C5A C8A C7A 179.0 . . . . ?
S1A C5A C8A S2A 3.6 . . . . ?
S2A C4A C34A C33A 166.8 . . . . ?
S2A C4A C34A C35A -77.5 . . . . ?
N1A C3A C4A C1A 11.8 . . . . ?
N1A C3A C4A C34A -105.4 . . . . ?
N1A C3A C4A S2A 151.9 . . . . ?
N1A C9A C10A C11A -179.1 . . . . ?
N1A C9A C14A C13A -179.4 . . . . ?
N2A C7A C8A C5A 1.0 . . . . ?
N2A C7A C8A S2A 177.2 . . . . ?
N2A C15A C16A C17A 74.5 . . . . ?
N2A C15A C26A C25A -156.8 . . . . ?
N3A C12A C13A C14A 179.7 . . . . ?
O1A C2A N1A C3A -178.5 . . . . ?
O1A C2A N1A C9A -1.3 . . . . ?
O2A C3A C4A C1A 168.3 . . . . ?
O2A C3A C4A C34A 51.1 . . . . ?
O2A C3A C4A S2A -51.6 . . . . ?
O2A C3A N1A C2A 178.8 . . . . ?
O2A C3A N1A C9A 1.6 . . . . ?
O3A C6A N2A C7A 178.1 . . . . ?
O3A C6A N2A C15A -0.2 . . . . ?
O4A C7A C8A C5A -178.2 . . . . ?
O4A C7A C8A S2A -2.0 . . . . ?
O4A C7A N2A C6A 179.3 . . . . ?
O4A C7A N2A C15A -2.5 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Solid state reaction'
####################################################################### 
# 
# 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_35h_16db123_dabna_35h50wbp21c_0s
_database_code_depnum_ccdc_archive 'CCDC 2006414'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.34(C26 H27 N3 O6 S2), 0.34(C14 H10), 0.66(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5734(11)
_cell_length_b                   7.3511(3)
_cell_length_c                   20.8337(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.289(3)
_cell_angle_gamma                90
_cell_volume                     3442.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3153
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23688
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.812
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3075
_reflns_number_total             6054
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim
C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim N1 \\sim N2 \\sim N3
\\sim O1 \\sim O2 \\sim O3 \\sim O4: within 2A with sigma of 0.0025 and sigma
for terminal atoms of 0.005
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.0025 and sigma for
terminal atoms of 0.005
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim
C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
4.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
4.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1781(2) 0.4055(7) 0.5716(3) 0.0282(18) Uani 0.337(4) 1 d . U P A 1
C2 C 0.1244(2) 0.3980(8) 0.5246(3) 0.0289(19) Uani 0.337(4) 1 d G U P A 1
C3 C 0.2057(3) 0.4764(8) 0.4711(3) 0.0285(18) Uani 0.337(4) 1 d G U P A 1
C4 C 0.2253(2) 0.4515(7) 0.5411(3) 0.0278(17) Uani 0.337(4) 1 d G U P A 1
C5 C 0.2434(2) 0.4081(7) 0.6799(3) 0.023(3) Uani 0.337(4) 1 d G U P A 1
C6 C 0.2615(3) 0.3959(9) 0.7511(3) 0.024(3) Uani 0.337(4) 1 d G U P A 1
C7 C 0.3419(2) 0.4850(7) 0.7001(3) 0.023(3) Uani 0.337(4) 1 d G U P A 1
C8 C 0.2905(2) 0.4564(6) 0.6505(3) 0.023(3) Uani 0.337(4) 1 d G U P A 1
C9 C 0.1076(3) 0.4263(9) 0.4044(3) 0.0292(19) Uani 0.337(4) 1 d G U P A 1
C10 C 0.0480(3) 0.4716(9) 0.4023(4) 0.030(2) Uani 0.337(4) 1 d G U P A 1
H10 H 0.031440 0.509300 0.440489 0.036 Uiso 0.337(4) 1 calc R . P A 1
C11 C 0.0126(4) 0.4622(10) 0.3451(4) 0.031(2) Uani 0.337(4) 1 d G U P A 1
H11 H -0.028523 0.491869 0.343158 0.037 Uiso 0.337(4) 1 calc R . P A 1
C12 C 0.0380(4) 0.4087(11) 0.2905(4) 0.031(2) Uani 0.337(4) 1 d G U P A 1
C13 C 0.0970(4) 0.3635(12) 0.2917(3) 0.032(2) Uani 0.337(4) 1 d G U P A 1
H13 H 0.113401 0.326971 0.253342 0.038 Uiso 0.337(4) 1 calc R . P A 1
C14 C 0.1323(4) 0.3716(11) 0.3492(3) 0.031(2) Uani 0.337(4) 1 d G U P A 1
H14 H 0.173180 0.339961 0.350911 0.037 Uiso 0.337(4) 1 calc R . P A 1
C15 C 0.3585(3) 0.4510(9) 0.8213(3) 0.046(3) Uani 0.337(4) 1 d G U P A 1
H15 H 0.393090 0.532066 0.814944 0.055 Uiso 0.337(4) 1 calc R . P A 1
C16 C 0.3834(3) 0.2638(9) 0.8391(3) 0.047(3) Uani 0.337(4) 1 d G U P A 1
H16C H 0.350634 0.174213 0.833263 0.056 Uiso 0.337(4) 1 calc R . P A 1
H16D H 0.398064 0.264246 0.885393 0.056 Uiso 0.337(4) 1 calc R . P A 1
C17 C 0.4340(3) 0.2000(8) 0.8004(4) 0.048(3) Uani 0.337(4) 1 d G U P A 1
H17C H 0.445256 0.074831 0.814051 0.057 Uiso 0.337(4) 1 calc R . P A 1
H17D H 0.418906 0.195014 0.754246 0.057 Uiso 0.337(4) 1 calc R . P A 1
C18 C 0.4894(3) 0.3184(10) 0.8071(4) 0.046(2) Uani 0.337(4) 1 d G U P A 1
H18C H 0.478246 0.442874 0.792474 0.055 Uiso 0.337(4) 1 calc R . P A 1
H18D H 0.517922 0.270569 0.777909 0.055 Uiso 0.337(4) 1 calc R . P A 1
C19 C 0.5211(3) 0.3305(10) 0.8752(4) 0.045(2) Uani 0.337(4) 1 d G U P A 1
H19C H 0.490755 0.337277 0.906532 0.054 Uiso 0.337(4) 1 calc R . P A 1
H19D H 0.544359 0.217774 0.884227 0.054 Uiso 0.337(4) 1 calc R . P A 1
C20 C 0.5626(3) 0.4934(12) 0.8853(4) 0.045(2) Uani 0.337(4) 1 d G U P A 1
H20C H 0.587916 0.499654 0.849033 0.053 Uiso 0.337(4) 1 calc R . P A 1
H20D H 0.589042 0.474462 0.925342 0.053 Uiso 0.337(4) 1 calc R . P A 1
C21 C 0.5303(4) 0.6751(11) 0.8901(4) 0.045(2) Uani 0.337(4) 1 d G U P A 1
H21C H 0.558570 0.775428 0.884314 0.054 Uiso 0.337(4) 1 calc R . P A 1
H21D H 0.497907 0.682992 0.854802 0.054 Uiso 0.337(4) 1 calc R . P A 1
C22 C 0.5042(4) 0.6995(11) 0.9542(4) 0.045(2) Uani 0.337(4) 1 d G U P A 1
H22C H 0.536542 0.737009 0.986790 0.054 Uiso 0.337(4) 1 calc R . P A 1
H22D H 0.489326 0.580073 0.967694 0.054 Uiso 0.337(4) 1 calc R . P A 1
C23 C 0.4535(4) 0.8380(11) 0.9547(4) 0.046(3) Uani 0.337(4) 1 d G U P A 1
H23C H 0.442873 0.851517 0.999495 0.055 Uiso 0.337(4) 1 calc R . P A 1
H23D H 0.468025 0.957421 0.940788 0.055 Uiso 0.337(4) 1 calc R . P A 1
C24 C 0.3978(4) 0.7884(11) 0.9118(3) 0.046(3) Uani 0.337(4) 1 d G U P A 1
H24C H 0.368575 0.888362 0.913495 0.055 Uiso 0.337(4) 1 calc R . P A 1
H24D H 0.408145 0.779089 0.866761 0.055 Uiso 0.337(4) 1 calc R . P A 1
C25 C 0.3684(4) 0.6119(12) 0.9295(3) 0.046(3) Uani 0.337(4) 1 d G U P A 1
H25C H 0.346342 0.633427 0.967745 0.056 Uiso 0.337(4) 1 calc R . P A 1
H25D H 0.399721 0.520730 0.941596 0.056 Uiso 0.337(4) 1 calc R . P A 1
C26 C 0.3257(3) 0.5344(12) 0.8755(3) 0.047(3) Uani 0.337(4) 1 d G U P A 1
H26C H 0.299073 0.632451 0.857398 0.056 Uiso 0.337(4) 1 calc R . P A 1
H26D H 0.300616 0.439869 0.893376 0.056 Uiso 0.337(4) 1 calc R . P A 1
N1 N 0.1444(3) 0.4360(8) 0.4641(3) 0.0285(18) Uani 0.337(4) 1 d G U P A 1
N2 N 0.3210(3) 0.4441(8) 0.7595(3) 0.024(3) Uani 0.337(4) 1 d G U P A 1
N3 N 0.0007(4) 0.4035(12) 0.2290(4) 0.032(3) Uani 0.337(4) 1 d G U P A 1
O1 O 0.0749(2) 0.3568(10) 0.5358(3) 0.030(3) Uani 0.337(4) 1 d G U P A 1
O2 O 0.2368(3) 0.5125(11) 0.4292(3) 0.031(3) Uani 0.337(4) 1 d G U P A 1
O3 O 0.2301(3) 0.3504(12) 0.7920(3) 0.025(3) Uani 0.337(4) 1 d G U P A 1
O4 O 0.3914(2) 0.5333(9) 0.6915(3) 0.024(4) Uani 0.337(4) 1 d G U P A 1
O5 O -0.0533(4) 0.4142(12) 0.2295(4) 0.065(6) Uani 0.337(4) 1 d G . P A 1
O6 O 0.0253(5) 0.3873(15) 0.1797(4) 0.067(6) Uani 0.337(4) 1 d G . P A 1
S1 S 0.1701(2) 0.3602(9) 0.6514(3) 0.0332(18) Uani 0.337(4) 1 d G . P A 1
S2 S 0.2991(2) 0.4809(8) 0.5681(3) 0.029(2) Uani 0.337(4) 1 d G . P A 1
C27 C 0.1270(2) 0.8343(8) 0.6134(3) 0.033(2) Uani 0.337(4) 1 d . U P A 1
H27 H 0.090113 0.796270 0.627482 0.039 Uiso 0.337(4) 1 calc R . P A 1
C28 C 0.1295(2) 0.8765(7) 0.5493(3) 0.044(3) Uani 0.337(4) 1 d G U P A 1
C29 C 0.0787(3) 0.8691(11) 0.5032(3) 0.063(4) Uani 0.337(4) 1 d G U P A 1
H29 H 0.041412 0.833259 0.516829 0.076 Uiso 0.337(4) 1 calc R . P A 1
C30 C 0.0824(4) 0.9119(12) 0.4403(3) 0.073(4) Uani 0.337(4) 1 d G U P A 1
H30 H 0.047782 0.907909 0.410663 0.087 Uiso 0.337(4) 1 calc R . P A 1
C31 C 0.1368(4) 0.9617(12) 0.4191(3) 0.077(4) Uani 0.337(4) 1 d G U P A 1
H31 H 0.139165 0.987554 0.374717 0.092 Uiso 0.337(4) 1 calc R . P A 1
C32 C 0.1858(4) 0.9738(11) 0.4602(3) 0.070(4) Uani 0.337(4) 1 d G U P A 1
H32 H 0.222120 1.010721 0.444485 0.084 Uiso 0.337(4) 1 calc R . P A 1
C33 C 0.1850(3) 0.9327(7) 0.5270(3) 0.051(3) Uani 0.337(4) 1 d G U P A 1
C34 C 0.2343(2) 0.9458(8) 0.5721(3) 0.045(3) Uani 0.337(4) 1 d G U P A 1
H34 H 0.271091 0.984160 0.558017 0.054 Uiso 0.337(4) 1 calc R . P A 1
C35 C 0.2318(2) 0.9051(7) 0.6366(3) 0.045(3) Uani 0.337(4) 1 d G U P A 1
C36 C 0.2821(3) 0.9199(10) 0.6830(4) 0.048(4) Uani 0.337(4) 1 d G U P A 1
H36 H 0.319284 0.956502 0.669250 0.058 Uiso 0.337(4) 1 calc R . P A 1
C37 C 0.2783(4) 0.8833(12) 0.7460(4) 0.056(4) Uani 0.337(4) 1 d G U P A 1
H37 H 0.312518 0.894753 0.775808 0.068 Uiso 0.337(4) 1 calc R . P A 1
C38 C 0.2237(5) 0.8281(12) 0.7679(3) 0.059(4) Uani 0.337(4) 1 d G U P A 1
H38 H 0.220977 0.807927 0.812547 0.071 Uiso 0.337(4) 1 calc R . P A 1
C39 C 0.1752(4) 0.8038(11) 0.7252(3) 0.053(4) Uani 0.337(4) 1 d G U P A 1
H39 H 0.139593 0.758129 0.740179 0.063 Uiso 0.337(4) 1 calc R . P A 1
C40 C 0.1763(3) 0.8452(7) 0.6582(3) 0.040(3) Uani 0.337(4) 1 d G U P A 1
C1A C 0.1685(2) 0.5035(8) 0.5844(2) 0.0422(16) Uani 0.663(4) 1 d . . P A 2
C2A C 0.1240(3) 0.4254(7) 0.5327(3) 0.0374(16) Uani 0.663(4) 1 d . . P A 2
C3A C 0.2046(2) 0.5184(7) 0.4796(3) 0.0278(14) Uani 0.663(4) 1 d . . P A 2
C4A C 0.2227(2) 0.5597(7) 0.5488(2) 0.0356(14) Uani 0.663(4) 1 d . . P A 2
C5A C 0.2461(3) 0.3760(8) 0.6827(3) 0.037(2) Uani 0.663(4) 1 d . . P A 2
C6A C 0.2642(3) 0.3695(9) 0.7537(3) 0.043(2) Uani 0.663(4) 1 d . . P A 2
C7A C 0.3419(3) 0.4823(8) 0.7029(3) 0.043(2) Uani 0.663(4) 1 d . . P A 2
C8A C 0.2928(3) 0.4355(8) 0.6530(3) 0.041(2) Uani 0.663(4) 1 d . . P A 2
C9A C 0.1105(3) 0.4446(7) 0.4129(3) 0.0267(13) Uani 0.663(4) 1 d . U P A 2
C10A C 0.0518(3) 0.5049(7) 0.4090(3) 0.0297(13) Uani 0.663(4) 1 d . U P A 2
H10A H 0.034939 0.545824 0.446574 0.036 Uiso 0.663(4) 1 calc R . P A 2
C11A C 0.0185(3) 0.5047(7) 0.3505(3) 0.0306(14) Uani 0.663(4) 1 d . U P A 2
H11A H -0.021753 0.543865 0.347375 0.037 Uiso 0.663(4) 1 calc R . P A 2
C12A C 0.0437(3) 0.4474(8) 0.2966(3) 0.0311(14) Uani 0.663(4) 1 d . U P A 2
C13A C 0.1019(3) 0.3867(9) 0.3002(3) 0.0397(15) Uani 0.663(4) 1 d . U P A 2
H13A H 0.118798 0.347140 0.262539 0.048 Uiso 0.663(4) 1 calc R . P A 2
C14A C 0.1347(3) 0.3843(8) 0.3587(3) 0.0358(15) Uani 0.663(4) 1 d . U P A 2
H14A H 0.174526 0.340634 0.361868 0.043 Uiso 0.663(4) 1 calc R . P A 2
C15A C 0.3583(2) 0.4564(8) 0.8238(2) 0.0355(16) Uani 0.663(4) 1 d . U P A 2
H15A H 0.390348 0.545872 0.816501 0.043 Uiso 0.663(4) 1 calc R . P A 2
C16A C 0.3891(3) 0.2777(8) 0.8441(3) 0.0470(17) Uani 0.663(4) 1 d . U P A 2
H16A H 0.359073 0.179291 0.840857 0.056 Uiso 0.663(4) 1 calc R . P A 2
H16B H 0.404868 0.287519 0.889894 0.056 Uiso 0.663(4) 1 calc R . P A 2
C17A C 0.4405(3) 0.2231(8) 0.8042(3) 0.0548(17) Uani 0.663(4) 1 d . U P A 2
H17A H 0.456531 0.104761 0.820436 0.066 Uiso 0.663(4) 1 calc R . P A 2
H17B H 0.424074 0.204963 0.758936 0.066 Uiso 0.663(4) 1 calc R . P A 2
C18A C 0.4919(3) 0.3587(9) 0.8051(3) 0.0509(17) Uani 0.663(4) 1 d . U P A 2
H18A H 0.475846 0.477726 0.789437 0.061 Uiso 0.663(4) 1 calc R . P A 2
H18B H 0.519962 0.316482 0.774449 0.061 Uiso 0.663(4) 1 calc R . P A 2
C19A C 0.5263(3) 0.3862(8) 0.8712(3) 0.0480(16) Uani 0.663(4) 1 d . U P A 2
H19A H 0.497808 0.382034 0.904565 0.058 Uiso 0.663(4) 1 calc R . P A 2
H19B H 0.554395 0.283687 0.879417 0.058 Uiso 0.663(4) 1 calc R . P A 2
C20A C 0.5611(3) 0.5639(8) 0.8784(3) 0.0440(16) Uani 0.663(4) 1 d . U P A 2
H20A H 0.589167 0.557441 0.917701 0.053 Uiso 0.663(4) 1 calc R . P A 2
H20B H 0.584709 0.578431 0.840988 0.053 Uiso 0.663(4) 1 calc R . P A 2
C21A C 0.5214(3) 0.7294(8) 0.8828(3) 0.0375(14) Uani 0.663(4) 1 d . U P A 2
H21A H 0.544381 0.839917 0.874096 0.045 Uiso 0.663(4) 1 calc R . P A 2
H21B H 0.487679 0.720680 0.848969 0.045 Uiso 0.663(4) 1 calc R . P A 2
C22A C 0.4970(3) 0.7493(7) 0.9477(3) 0.0321(14) Uani 0.663(4) 1 d . U P A 2
H22A H 0.529328 0.794692 0.978973 0.039 Uiso 0.663(4) 1 calc R . P A 2
H22B H 0.485555 0.627286 0.962355 0.039 Uiso 0.663(4) 1 calc R . P A 2
C23A C 0.4437(3) 0.8756(8) 0.9494(3) 0.0381(14) Uani 0.663(4) 1 d . U P A 2
H23A H 0.434190 0.888090 0.994662 0.046 Uiso 0.663(4) 1 calc R . P A 2
H23B H 0.454790 0.997518 0.934292 0.046 Uiso 0.663(4) 1 calc R . P A 2
C24A C 0.3881(3) 0.8120(8) 0.9086(3) 0.0372(14) Uani 0.663(4) 1 d . U P A 2
H24A H 0.356722 0.905396 0.910659 0.045 Uiso 0.663(4) 1 calc R . P A 2
H24B H 0.397311 0.802956 0.863191 0.045 Uiso 0.663(4) 1 calc R . P A 2
C25A C 0.3637(3) 0.6306(9) 0.9287(2) 0.0391(16) Uani 0.663(4) 1 d . U P A 2
H25A H 0.341144 0.650073 0.966702 0.047 Uiso 0.663(4) 1 calc R . P A 2
H25B H 0.397481 0.549022 0.942061 0.047 Uiso 0.663(4) 1 calc R . P A 2
C26A C 0.3231(3) 0.5357(9) 0.8762(2) 0.0410(16) Uani 0.663(4) 1 d . U P A 2
H26A H 0.301014 0.436847 0.895768 0.049 Uiso 0.663(4) 1 calc R . P A 2
H26B H 0.293668 0.624076 0.856553 0.049 Uiso 0.663(4) 1 calc R . P A 2
C27A C 0.1391(2) 0.6851(7) 0.6121(2) 0.0408(14) Uani 0.663(4) 1 d . U P A 2
H27A H 0.103510 0.655714 0.635410 0.049 Uiso 0.663(4) 1 calc R . P A 2
C28A C 0.1230(3) 0.8041(8) 0.5543(3) 0.0387(15) Uani 0.663(4) 1 d . U P A 2
C29A C 0.0654(3) 0.8377(8) 0.5268(3) 0.0447(16) Uani 0.663(4) 1 d . U P A 2
H29A H 0.031946 0.804504 0.548812 0.054 Uiso 0.663(4) 1 calc R . P A 2
C30A C 0.0578(3) 0.9195(9) 0.4675(3) 0.0536(18) Uani 0.663(4) 1 d . U P A 2
H30A H 0.018758 0.942167 0.448150 0.064 Uiso 0.663(4) 1 calc R . P A 2
C31A C 0.1071(3) 0.9705(9) 0.4347(3) 0.0511(19) Uani 0.663(4) 1 d . U P A 2
H31A H 0.101086 1.025041 0.393256 0.061 Uiso 0.663(4) 1 calc R . P A 2
C32A C 0.1634(3) 0.9413(9) 0.4625(3) 0.0519(17) Uani 0.663(4) 1 d . U P A 2
H32A H 0.196864 0.977947 0.441151 0.062 Uiso 0.663(4) 1 calc R . P A 2
C33A C 0.1711(3) 0.8572(8) 0.5225(3) 0.0418(15) Uani 0.663(4) 1 d . U P A 2
C34A C 0.2287(2) 0.7830(7) 0.5525(2) 0.0500(16) Uani 0.663(4) 1 d . U P A 2
H34A H 0.263076 0.827391 0.529820 0.060 Uiso 0.663(4) 1 calc R . P A 2
C35A C 0.2364(3) 0.8281(8) 0.6236(3) 0.0426(15) Uani 0.663(4) 1 d . U P A 2
C36A C 0.2864(3) 0.8999(9) 0.6561(3) 0.0463(18) Uani 0.663(4) 1 d . U P A 2
H36A H 0.320025 0.931745 0.634261 0.056 Uiso 0.663(4) 1 calc R . P A 2
C37A C 0.2862(3) 0.9247(10) 0.7221(3) 0.0464(19) Uani 0.663(4) 1 d . U P A 2
H37A H 0.320175 0.977471 0.745092 0.056 Uiso 0.663(4) 1 calc R . P A 2
C38A C 0.2393(3) 0.8766(10) 0.7554(3) 0.0467(19) Uani 0.663(4) 1 d . U P A 2
H38A H 0.240962 0.895567 0.800612 0.056 Uiso 0.663(4) 1 calc R . P A 2
C39A C 0.1884(3) 0.7984(9) 0.7219(3) 0.048(2) Uani 0.663(4) 1 d . U P A 2
H39A H 0.155476 0.762344 0.744310 0.057 Uiso 0.663(4) 1 calc R . P A 2
C40A C 0.1872(3) 0.7752(8) 0.6557(3) 0.0417(15) Uani 0.663(4) 1 d . U P A 2
N1A N 0.1458(2) 0.4550(6) 0.4728(2) 0.0262(12) Uani 0.663(4) 1 d . . P A 2
N2A N 0.3222(2) 0.4341(7) 0.7621(2) 0.042(2) Uani 0.663(4) 1 d . . P A 2
N3A N 0.0086(4) 0.4541(9) 0.2343(3) 0.0524(18) Uani 0.663(4) 1 d . . P A 2
O1A O 0.07607(19) 0.3623(7) 0.5417(3) 0.045(2) Uani 0.663(4) 1 d . . P A 2
O2A O 0.2351(2) 0.5496(7) 0.4364(2) 0.0386(15) Uani 0.663(4) 1 d . . P A 2
O3A O 0.2345(3) 0.3182(9) 0.7952(3) 0.058(2) Uani 0.663(4) 1 d . . P A 2
O4A O 0.3896(2) 0.5515(7) 0.6948(2) 0.051(2) Uani 0.663(4) 1 d . . P A 2
O5A O -0.0455(4) 0.4707(11) 0.2334(3) 0.069(2) Uani 0.663(4) 1 d . . P A 2
O6A O 0.0343(3) 0.4413(12) 0.1854(3) 0.074(2) Uani 0.663(4) 1 d . . P A 2
S1A S 0.17702(15) 0.3174(6) 0.64709(16) 0.0363(9) Uani 0.663(4) 1 d . . P A 2
S2A S 0.29521(16) 0.4653(6) 0.57092(18) 0.0568(16) Uani 0.663(4) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4876 . ?
C1 C4 1.3343 . ?
C1 S1 1.7213 . ?
C2 N1 1.4056 . ?
C2 O1 1.1996 . ?
C3 C4 1.4956 . ?
C3 N1 1.4090 . ?
C3 O2 1.1981 . ?
C4 S2 1.7225 . ?
C5 C6 1.5059 . ?
C5 C8 1.3224 . ?
C5 S1 1.7430 . ?
C6 N2 1.3830 . ?
C6 O3 1.2034 . ?
C7 C8 1.4959 . ?
C7 N2 1.3976 . ?
C7 O4 1.2004 . ?
C8 S2 1.7550 . ?
C9 C10 1.3835 . ?
C9 C14 1.3835 . ?
C9 N1 1.4330 . ?
C10 H10 0.9500 . ?
C10 C11 1.3751 . ?
C11 H11 0.9500 . ?
C11 C12 1.3766 . ?
C12 C13 1.3711 . ?
C12 N3 1.4674 . ?
C13 H13 0.9500 . ?
C13 C14 1.3761 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5197 . ?
C15 C26 1.5337 . ?
C15 N2 1.4769 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5303 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5203 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5299 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5234 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5292 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.5184 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.5320 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5189 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5176 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5244 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2229 . ?
N3 O6 1.2172 . ?
C27 H27 0.9500 . ?
C27 C28 1.3779 . ?
C27 C40 1.3873 . ?
C28 C29 1.4265 . ?
C28 C33 1.4358 . ?
C29 H29 0.9500 . ?
C29 C30 1.3582 . ?
C30 H30 0.9500 . ?
C30 C31 1.3914 . ?
C31 H31 0.9500 . ?
C31 C32 1.3388 . ?
C32 H32 0.9500 . ?
C32 C33 1.4265 . ?
C33 C34 1.3918 . ?
C34 H34 0.9500 . ?
C34 C35 1.3825 . ?
C35 C36 1.4260 . ?
C35 C40 1.4385 . ?
C36 H36 0.9500 . ?
C36 C37 1.3503 . ?
C37 H37 0.9500 . ?
C37 C38 1.4109 . ?
C38 H38 0.9500 . ?
C38 C39 1.3579 . ?
C39 H39 0.9500 . ?
C39 C40 1.4311 . ?
C1A C2A 1.517(7) . ?
C1A C4A 1.543(6) . ?
C1A C27A 1.621(8) . ?
C1A S1A 1.889(6) . ?
C2A N1A 1.400(5) . ?
C2A O1A 1.207(5) . ?
C3A C4A 1.492(6) . ?
C3A N1A 1.403(5) . ?
C3A O2A 1.203(5) . ?
C4A C34A 1.648(8) . ?
C4A S2A 1.799(6) . ?
C5A C6A 1.500(7) . ?
C5A C8A 1.342(6) . ?
C5A S1A 1.719(5) . ?
C6A N2A 1.389(6) . ?
C6A O3A 1.203(6) . ?
C7A C8A 1.489(7) . ?
C7A N2A 1.393(6) . ?
C7A O4A 1.218(5) . ?
C8A S2A 1.730(5) . ?
C9A C10A 1.392(6) . ?
C9A C14A 1.373(6) . ?
C9A N1A 1.420(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.371(6) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.371(6) . ?
C12A C13A 1.382(6) . ?
C12A N3A 1.459(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.367(6) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.527(6) . ?
C15A C26A 1.523(5) . ?
C15A N2A 1.467(6) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.540(6) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.529(7) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.531(6) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.524(7) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.519(6) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.513(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.523(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.523(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.516(6) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.530(6) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.505(7) . ?
C27A C40A 1.504(7) . ?
C28A C29A 1.394(7) . ?
C28A C33A 1.378(7) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.372(7) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.408(8) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.364(8) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.393(7) . ?
C33A C34A 1.493(7) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.512(7) . ?
C35A C36A 1.366(7) . ?
C35A C40A 1.404(7) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.387(8) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.364(8) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.411(8) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.388(7) . ?
N3A O5A 1.225(6) . ?
N3A O6A 1.220(6) . ?

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
C2 C1 S1 118.4 . . ?
C4 C1 C2 109.5 . . ?
C4 C1 S1 132.1 . . ?
N1 C2 C1 105.8 . . ?
O1 C2 C1 126.8 . . ?
O1 C2 N1 127.3 . . ?
N1 C3 C4 105.9 . . ?
O2 C3 C4 126.5 . . ?
O2 C3 N1 127.4 . . ?
C1 C4 C3 108.6 . . ?
C1 C4 S2 131.8 . . ?
C3 C4 S2 119.6 . . ?
C6 C5 S1 119.1 . . ?
C8 C5 C6 108.4 . . ?
C8 C5 S1 132.5 . . ?
N2 C6 C5 106.3 . . ?
O3 C6 C5 126.1 . . ?
O3 C6 N2 127.6 . . ?
N2 C7 C8 106.1 . . ?
O4 C7 C8 127.7 . . ?
O4 C7 N2 126.3 . . ?
C5 C8 C7 108.9 . . ?
C5 C8 S2 130.2 . . ?
C7 C8 S2 120.8 . . ?
C10 C9 N1 120.0 . . ?
C14 C9 C10 120.6 . . ?
C14 C9 N1 119.4 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.5 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 N3 118.6 . . ?
C13 C12 C11 122.2 . . ?
C13 C12 N3 119.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.4 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C26 112.1 . . ?
C26 C15 H15 107.2 . . ?
N2 C15 H15 107.2 . . ?
N2 C15 C16 110.6 . . ?
N2 C15 C26 112.2 . . ?
C15 C16 H16C 108.5 . . ?
C15 C16 H16D 108.5 . . ?
C15 C16 C17 115.2 . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.5 . . ?
C17 C16 H16D 108.5 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.0 . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.4 . . ?
C17 C18 H18D 108.4 . . ?
C17 C18 C19 115.4 . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.4 . . ?
C19 C18 H18D 108.4 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 C18 113.8 . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 113.9 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 H20C 108.8 . . ?
C21 C20 H20D 108.8 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 C20 112.8 . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
C21 C22 C23 115.8 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.5 . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 C23 114.7 . . ?
C25 C24 H24C 108.6 . . ?
C25 C24 H24D 108.6 . . ?
C24 C25 H25C 108.8 . . ?
C24 C25 H25D 108.8 . . ?
C24 C25 C26 113.6 . . ?
H25C C25 H25D 107.7 . . ?
C26 C25 H25C 108.8 . . ?
C26 C25 H25D 108.8 . . ?
C15 C26 H26C 109.2 . . ?
C15 C26 H26D 109.2 . . ?
C25 C26 C15 112.1 . . ?
C25 C26 H26C 109.2 . . ?
C25 C26 H26D 109.2 . . ?
H26C C26 H26D 107.9 . . ?
C2 N1 C3 110.1 . . ?
C2 N1 C9 124.1 . . ?
C3 N1 C9 125.8 . . ?
C6 N2 C7 110.3 . . ?
C6 N2 C15 126.2 . . ?
C7 N2 C15 123.4 . . ?
O5 N3 C12 118.9 . . ?
O6 N3 C12 118.1 . . ?
O6 N3 O5 123.0 . . ?
C1 S1 C5 96.2 . . ?
C4 S2 C8 96.7 . . ?
C28 C27 H27 118.7 . . ?
C28 C27 C40 122.5 . . ?
C40 C27 H27 118.7 . . ?
C27 C28 C29 122.8 . . ?
C27 C28 C33 119.5 . . ?
C29 C28 C33 117.7 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.7 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C28 117.8 . . ?
C34 C33 C28 118.0 . . ?
C34 C33 C32 124.2 . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 122.8 . . ?
C34 C35 C40 118.9 . . ?
C36 C35 C40 118.3 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.7 . . ?
C40 C39 H39 119.2 . . ?
C27 C40 C35 118.4 . . ?
C27 C40 C39 124.0 . . ?
C39 C40 C35 117.6 . . ?
C2A C1A C4A 105.2(4) . . ?
C2A C1A C27A 107.3(4) . . ?
C2A C1A S1A 103.6(4) . . ?
C4A C1A C27A 108.6(4) . . ?
C4A C1A S1A 119.5(4) . . ?
C27A C1A S1A 111.7(3) . . ?
N1A C2A C1A 108.0(4) . . ?
O1A C2A C1A 125.5(5) . . ?
O1A C2A N1A 126.3(5) . . ?
N1A C3A C4A 109.7(4) . . ?
O2A C3A C4A 124.0(4) . . ?
O2A C3A N1A 126.1(4) . . ?
C1A C4A C34A 108.0(4) . . ?
C1A C4A S2A 121.1(4) . . ?
C3A C4A C1A 104.6(4) . . ?
C3A C4A C34A 105.2(4) . . ?
C3A C4A S2A 109.3(4) . . ?
C34A C4A S2A 107.6(4) . . ?
C6A C5A S1A 124.8(4) . . ?
C8A C5A C6A 108.1(4) . . ?
C8A C5A S1A 127.1(4) . . ?
N2A C6A C5A 106.3(4) . . ?
O3A C6A C5A 126.9(5) . . ?
O3A C6A N2A 126.8(5) . . ?
N2A C7A C8A 106.4(4) . . ?
O4A C7A C8A 127.7(5) . . ?
O4A C7A N2A 125.9(5) . . ?
C5A C8A C7A 108.6(4) . . ?
C5A C8A S2A 126.4(4) . . ?
C7A C8A S2A 124.8(4) . . ?
C10A C9A N1A 119.2(4) . . ?
C14A C9A C10A 120.3(4) . . ?
C14A C9A N1A 120.4(4) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A C9A 119.4(4) . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A C10A 119.6(4) . . ?
C12A C11A H11A 120.2 . . ?
C11A C12A C13A 121.2(4) . . ?
C11A C12A N3A 119.1(5) . . ?
C13A C12A N3A 119.7(5) . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A C12A 119.2(5) . . ?
C14A C13A H13A 120.4 . . ?
C9A C14A H14A 119.9 . . ?
C13A C14A C9A 120.2(5) . . ?
C13A C14A H14A 119.9 . . ?
C16A C15A H15A 106.9 . . ?
C26A C15A H15A 106.9 . . ?
C26A C15A C16A 112.7(4) . . ?
N2A C15A H15A 106.9 . . ?
N2A C15A C16A 110.4(4) . . ?
N2A C15A C26A 112.7(4) . . ?
C15A C16A H16A 108.5 . . ?
C15A C16A H16B 108.5 . . ?
C15A C16A C17A 114.9(4) . . ?
H16A C16A H16B 107.5 . . ?
C17A C16A H16A 108.5 . . ?
C17A C16A H16B 108.5 . . ?
C16A C17A H17A 108.4 . . ?
C16A C17A H17B 108.4 . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A C16A 115.6(4) . . ?
C18A C17A H17A 108.4 . . ?
C18A C17A H17B 108.4 . . ?
C17A C18A H18A 108.6 . . ?
C17A C18A H18B 108.6 . . ?
C17A C18A C19A 114.7(4) . . ?
H18A C18A H18B 107.6 . . ?
C19A C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
C18A C19A H19A 108.6 . . ?
C18A C19A H19B 108.6 . . ?
H19A C19A H19B 107.6 . . ?
C20A C19A C18A 114.6(4) . . ?
C20A C19A H19A 108.6 . . ?
C20A C19A H19B 108.6 . . ?
C19A C20A H20A 109.0 . . ?
C19A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C21A C20A C19A 113.0(4) . . ?
C21A C20A H20A 109.0 . . ?
C21A C20A H20B 109.0 . . ?
C20A C21A H21A 108.9 . . ?
C20A C21A H21B 108.9 . . ?
H21A C21A H21B 107.7 . . ?
C22A C21A C20A 113.4(4) . . ?
C22A C21A H21A 108.9 . . ?
C22A C21A H21B 108.9 . . ?
C21A C22A H22A 108.4 . . ?
C21A C22A H22B 108.4 . . ?
C21A C22A C23A 115.7(4) . . ?
H22A C22A H22B 107.4 . . ?
C23A C22A H22A 108.4 . . ?
C23A C22A H22B 108.4 . . ?
C22A C23A H23A 108.7 . . ?
C22A C23A H23B 108.7 . . ?
H23A C23A H23B 107.6 . . ?
C24A C23A C22A 114.3(4) . . ?
C24A C23A H23A 108.7 . . ?
C24A C23A H23B 108.7 . . ?
C23A C24A H24A 108.6 . . ?
C23A C24A H24B 108.6 . . ?
H24A C24A H24B 107.6 . . ?
C25A C24A C23A 114.7(4) . . ?
C25A C24A H24A 108.6 . . ?
C25A C24A H24B 108.6 . . ?
C24A C25A H25A 108.7 . . ?
C24A C25A H25B 108.7 . . ?
C24A C25A C26A 114.4(4) . . ?
H25A C25A H25B 107.6 . . ?
C26A C25A H25A 108.7 . . ?
C26A C25A H25B 108.7 . . ?
C15A C26A C25A 111.7(4) . . ?
C15A C26A H26A 109.3 . . ?
C15A C26A H26B 109.3 . . ?
C25A C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
H26A C26A H26B 107.9 . . ?
C1A C27A H27A 111.7 . . ?
C28A C27A C1A 105.7(4) . . ?
C28A C27A H27A 111.7 . . ?
C40A C27A C1A 106.3(4) . . ?
C40A C27A H27A 111.7 . . ?
C40A C27A C28A 109.6(4) . . ?
C29A C28A C27A 125.3(5) . . ?
C33A C28A C27A 114.0(5) . . ?
C33A C28A C29A 119.9(6) . . ?
C28A C29A H29A 120.6 . . ?
C30A C29A C28A 118.8(6) . . ?
C30A C29A H29A 120.6 . . ?
C29A C30A H30A 119.5 . . ?
C29A C30A C31A 121.1(7) . . ?
C31A C30A H30A 119.5 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 119.9(6) . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.5 . . ?
C31A C32A C33A 119.0(6) . . ?
C33A C32A H32A 120.5 . . ?
C28A C33A C32A 121.3(6) . . ?
C28A C33A C34A 112.9(5) . . ?
C32A C33A C34A 124.7(5) . . ?
C4A C34A H34A 111.5 . . ?
C33A C34A C4A 106.2(4) . . ?
C33A C34A H34A 111.5 . . ?
C33A C34A C35A 110.3(5) . . ?
C35A C34A C4A 105.4(4) . . ?
C35A C34A H34A 111.5 . . ?
C36A C35A C34A 125.8(5) . . ?
C36A C35A C40A 121.6(5) . . ?
C40A C35A C34A 112.4(5) . . ?
C35A C36A H36A 121.2 . . ?
C35A C36A C37A 117.6(7) . . ?
C37A C36A H36A 121.2 . . ?
C36A C37A H37A 118.5 . . ?
C38A C37A C36A 123.0(7) . . ?
C38A C37A H37A 118.5 . . ?
C37A C38A H38A 120.4 . . ?
C37A C38A C39A 119.3(6) . . ?
C39A C38A H38A 120.4 . . ?
C38A C39A H39A 120.6 . . ?
C40A C39A C38A 118.7(6) . . ?
C40A C39A H39A 120.6 . . ?
C35A C40A C27A 113.1(5) . . ?
C39A C40A C27A 127.0(5) . . ?
C39A C40A C35A 119.8(5) . . ?
C2A N1A C3A 111.7(4) . . ?
C2A N1A C9A 124.1(4) . . ?
C3A N1A C9A 123.8(4) . . ?
C6A N2A C7A 110.5(4) . . ?
C6A N2A C15A 126.0(4) . . ?
C7A N2A C15A 123.5(4) . . ?
O5A N3A C12A 118.4(5) . . ?
O6A N3A C12A 118.6(6) . . ?
O6A N3A O5A 123.1(6) . . ?
C5A S1A C1A 98.4(3) . . ?
C8A S2A C4A 101.0(3) . . ?

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
C1 C2 N1 C3 -3.4 . . . . ?
C1 C2 N1 C9 174.1 . . . . ?
C1 C4 S2 C8 -6.5 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.5 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 C2 O1 178.1 . . . . ?
C4 C1 S1 C5 3.4 . . . . ?
C4 C3 N1 C2 3.1 . . . . ?
C4 C3 N1 C9 -174.3 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 -179.5 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.8 . . . . ?
C6 C5 C8 S2 176.0 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 N2 1.3 . . . . ?
C8 C5 C6 O3 -177.8 . . . . ?
C8 C5 S1 C1 -2.2 . . . . ?
C8 C7 N2 C6 -0.9 . . . . ?
C8 C7 N2 C15 178.5 . . . . ?
C9 C10 C11 C12 -0.6 . . . . ?
C10 C9 C14 C13 0.4 . . . . ?
C10 C9 N1 C2 33.8 . . . . ?
C10 C9 N1 C3 -149.1 . . . . ?
C10 C11 C12 C13 0.6 . . . . ?
C10 C11 C12 N3 -178.3 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -13.1 . . . . ?
C11 C12 N3 O6 167.4 . . . . ?
C12 C13 C14 C9 -0.4 . . . . ?
C13 C12 N3 O5 168.0 . . . . ?
C13 C12 N3 O6 -11.4 . . . . ?
C14 C9 C10 C11 0.2 . . . . ?
C14 C9 N1 C2 -146.3 . . . . ?
C14 C9 N1 C3 30.8 . . . . ?
C15 C16 C17 C18 61.3 . . . . ?
C16 C15 C26 C25 78.1 . . . . ?
C16 C15 N2 C6 84.2 . . . . ?
C16 C15 N2 C7 -95.1 . . . . ?
C16 C17 C18 C19 62.2 . . . . ?
C17 C18 C19 C20 -160.8 . . . . ?
C18 C19 C20 C21 73.6 . . . . ?
C19 C20 C21 C22 74.5 . . . . ?
C20 C21 C22 C23 -158.6 . . . . ?
C21 C22 C23 C24 64.0 . . . . ?
C22 C23 C24 C25 61.3 . . . . ?
C23 C24 C25 C26 -161.7 . . . . ?
C24 C25 C26 C15 73.5 . . . . ?
C26 C15 C16 C17 -159.4 . . . . ?
C26 C15 N2 C6 -41.7 . . . . ?
C26 C15 N2 C7 139.0 . . . . ?
N1 C3 C4 C1 -1.6 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -179.9 . . . . ?
N1 C9 C14 C13 -179.6 . . . . ?
N2 C7 C8 C5 1.7 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 74.6 . . . . ?
N2 C15 C26 C25 -156.8 . . . . ?
N3 C12 C13 C14 178.8 . . . . ?
O1 C2 N1 C3 -179.1 . . . . ?
O1 C2 N1 C9 -1.6 . . . . ?
O2 C3 C4 C1 -177.6 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 1.6 . . . . ?
O3 C6 N2 C7 178.9 . . . . ?
O3 C6 N2 C15 -0.5 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.7 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 -1.6 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C6 O3 2.1 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.9 . . . . ?
C27 C28 C29 C30 179.8 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -1.3 . . . . ?
C28 C27 C40 C35 0.8 . . . . ?
C28 C27 C40 C39 179.5 . . . . ?
C28 C29 C30 C31 1.1 . . . . ?
C28 C33 C34 C35 0.7 . . . . ?
C29 C28 C33 C32 -1.2 . . . . ?
C29 C28 C33 C34 178.0 . . . . ?
C29 C30 C31 C32 -2.1 . . . . ?
C30 C31 C32 C33 1.4 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -178.9 . . . . ?
C32 C33 C34 C35 179.9 . . . . ?
C33 C28 C29 C30 0.6 . . . . ?
C33 C34 C35 C36 -179.4 . . . . ?
C33 C34 C35 C40 0.6 . . . . ?
C34 C35 C36 C37 178.5 . . . . ?
C34 C35 C40 C27 -1.3 . . . . ?
C34 C35 C40 C39 179.9 . . . . ?
C35 C36 C37 C38 0.2 . . . . ?
C36 C35 C40 C27 178.7 . . . . ?
C36 C35 C40 C39 -0.1 . . . . ?
C36 C37 C38 C39 2.8 . . . . ?
C37 C38 C39 C40 -4.5 . . . . ?
C38 C39 C40 C27 -175.6 . . . . ?
C38 C39 C40 C35 3.2 . . . . ?
C40 C27 C28 C29 -178.7 . . . . ?
C40 C27 C28 C33 0.5 . . . . ?
C40 C35 C36 C37 -1.5 . . . . ?
C1A C2A N1A C3A 9.5(5) . . . . ?
C1A C2A N1A C9A -162.9(4) . . . . ?
C1A C4A C34A C33A -57.9(5) . . . . ?
C1A C4A C34A C35A 59.2(5) . . . . ?
C1A C4A S2A C8A -32.8(5) . . . . ?
C1A C27A C28A C29A 107.9(6) . . . . ?
C1A C27A C28A C33A -61.9(6) . . . . ?
C1A C27A C40A C35A 61.5(6) . . . . ?
C1A C27A C40A C39A -114.3(7) . . . . ?
C2A C1A C4A C3A 2.5(5) . . . . ?
C2A C1A C4A C34A 114.2(4) . . . . ?
C2A C1A C4A S2A -121.2(5) . . . . ?
C2A C1A C27A C28A -55.3(5) . . . . ?
C2A C1A C27A C40A -171.7(4) . . . . ?
C2A C1A S1A C5A 156.6(4) . . . . ?
C3A C4A C34A C33A 53.4(5) . . . . ?
C3A C4A C34A C35A 170.5(4) . . . . ?
C3A C4A S2A C8A -154.3(4) . . . . ?
C4A C1A C2A N1A -7.1(5) . . . . ?
C4A C1A C2A O1A 178.3(5) . . . . ?
C4A C1A C27A C28A 58.0(5) . . . . ?
C4A C1A C27A C40A -58.4(5) . . . . ?
C4A C1A S1A C5A 40.0(5) . . . . ?
C4A C3A N1A C2A -8.0(5) . . . . ?
C4A C3A N1A C9A 164.4(4) . . . . ?
C4A C34A C35A C36A 113.6(6) . . . . ?
C4A C34A C35A C40A -61.9(6) . . . . ?
C5A C6A N2A C7A 0.7(5) . . . . ?
C5A C6A N2A C15A 178.7(4) . . . . ?
C5A C8A S2A C4A 40.1(5) . . . . ?
C6A C5A C8A C7A -3.7(5) . . . . ?
C6A C5A C8A S2A 179.4(4) . . . . ?
C6A C5A S1A C1A 140.1(4) . . . . ?
C7A C8A S2A C4A -136.3(5) . . . . ?
C8A C5A C6A N2A 2.0(5) . . . . ?
C8A C5A C6A O3A -177.8(6) . . . . ?
C8A C5A S1A C1A -39.5(5) . . . . ?
C8A C7A N2A C6A -2.8(5) . . . . ?
C8A C7A N2A C15A 179.1(4) . . . . ?
C9A C10A C11A C12A -0.9(6) . . . . ?
C10A C9A C14A C13A 1.5(6) . . . . ?
C10A C9A N1A C2A 36.2(6) . . . . ?
C10A C9A N1A C3A -135.3(4) . . . . ?
C10A C11A C12A C13A 1.2(7) . . . . ?
C10A C11A C12A N3A -177.7(4) . . . . ?
C11A C12A C13A C14A -0.2(7) . . . . ?
C11A C12A N3A O5A -16.3(8) . . . . ?
C11A C12A N3A O6A 164.4(6) . . . . ?
C12A C13A C14A C9A -1.2(7) . . . . ?
C13A C12A N3A O5A 164.8(6) . . . . ?
C13A C12A N3A O6A -14.5(8) . . . . ?
C14A C9A C10A C11A -0.5(6) . . . . ?
C14A C9A N1A C2A -147.0(4) . . . . ?
C14A C9A N1A C3A 41.5(6) . . . . ?
C15A C16A C17A C18A 59.6(6) . . . . ?
C16A C15A C26A C25A 78.2(5) . . . . ?
C16A C15A N2A C6A 85.1(5) . . . . ?
C16A C15A N2A C7A -97.1(5) . . . . ?
C16A C17A C18A C19A 64.3(6) . . . . ?
C17A C18A C19A C20A -158.7(4) . . . . ?
C18A C19A C20A C21A 72.2(5) . . . . ?
C19A C20A C21A C22A 75.6(5) . . . . ?
C20A C21A C22A C23A -162.6(4) . . . . ?
C21A C22A C23A C24A 64.1(5) . . . . ?
C22A C23A C24A C25A 61.6(5) . . . . ?
C23A C24A C25A C26A -159.6(4) . . . . ?
C24A C25A C26A C15A 73.5(5) . . . . ?
C26A C15A C16A C17A -161.1(4) . . . . ?
C26A C15A N2A C6A -41.9(6) . . . . ?
C26A C15A N2A C7A 135.9(4) . . . . ?
C27A C1A C2A N1A 108.4(4) . . . . ?
C27A C1A C2A O1A -66.2(6) . . . . ?
C27A C1A C4A C3A -112.2(4) . . . . ?
C27A C1A C4A C34A -0.5(5) . . . . ?
C27A C1A C4A S2A 124.1(4) . . . . ?
C27A C1A S1A C5A -88.2(4) . . . . ?
C27A C28A C29A C30A -167.6(6) . . . . ?
C27A C28A C33A C32A 169.1(5) . . . . ?
C27A C28A C33A C34A 0.4(7) . . . . ?
C28A C27A C40A C35A -52.3(6) . . . . ?
C28A C27A C40A C39A 132.0(7) . . . . ?
C28A C29A C30A C31A -0.5(9) . . . . ?
C28A C33A C34A C4A 60.7(6) . . . . ?
C28A C33A C34A C35A -53.1(6) . . . . ?
C29A C28A C33A C32A -1.2(8) . . . . ?
C29A C28A C33A C34A -169.9(5) . . . . ?
C29A C30A C31A C32A -1.1(9) . . . . ?
C30A C31A C32A C33A 1.5(9) . . . . ?
C31A C32A C33A C28A -0.4(9) . . . . ?
C31A C32A C33A C34A 167.0(6) . . . . ?
C32A C33A C34A C4A -107.6(6) . . . . ?
C32A C33A C34A C35A 138.7(6) . . . . ?
C33A C28A C29A C30A 1.6(8) . . . . ?
C33A C34A C35A C36A -132.1(6) . . . . ?
C33A C34A C35A C40A 52.4(6) . . . . ?
C34A C4A S2A C8A 92.0(3) . . . . ?
C34A C35A C36A C37A -177.2(6) . . . . ?
C34A C35A C40A C27A 0.6(7) . . . . ?
C34A C35A C40A C39A 176.7(6) . . . . ?
C35A C36A C37A C38A 1.6(11) . . . . ?
C36A C35A C40A C27A -175.1(6) . . . . ?
C36A C35A C40A C39A 1.0(9) . . . . ?
C36A C37A C38A C39A -0.2(10) . . . . ?
C37A C38A C39A C40A -0.9(9) . . . . ?
C38A C39A C40A C27A 176.1(6) . . . . ?
C38A C39A C40A C35A 0.5(9) . . . . ?
C40A C27A C28A C29A -138.0(6) . . . . ?
C40A C27A C28A C33A 52.3(6) . . . . ?
C40A C35A C36A C37A -2.1(10) . . . . ?
N1A C3A C4A C1A 3.0(5) . . . . ?
N1A C3A C4A C34A -110.7(4) . . . . ?
N1A C3A C4A S2A 134.0(4) . . . . ?
N1A C9A C10A C11A 176.4(4) . . . . ?
N1A C9A C14A C13A -175.3(4) . . . . ?
N2A C7A C8A C5A 4.1(5) . . . . ?
N2A C7A C8A S2A -178.9(3) . . . . ?
N2A C15A C16A C17A 71.8(5) . . . . ?
N2A C15A C26A C25A -156.0(4) . . . . ?
N3A C12A C13A C14A 178.8(4) . . . . ?
O1A C2A N1A C3A -175.9(5) . . . . ?
O1A C2A N1A C9A 11.7(7) . . . . ?
O2A C3A C4A C1A 177.7(5) . . . . ?
O2A C3A C4A C34A 63.9(6) . . . . ?
O2A C3A C4A S2A -51.4(6) . . . . ?
O2A C3A N1A C2A 177.5(5) . . . . ?
O2A C3A N1A C9A -10.1(7) . . . . ?
O3A C6A N2A C7A -179.5(6) . . . . ?
O3A C6A N2A C15A -1.5(8) . . . . ?
O4A C7A C8A C5A -174.9(5) . . . . ?
O4A C7A C8A S2A 2.1(8) . . . . ?
O4A C7A N2A C6A 176.2(5) . . . . ?
O4A C7A N2A C15A -1.9(8) . . . . ?
S1A C1A C2A N1A -133.3(4) . . . . ?
S1A C1A C2A O1A 52.1(6) . . . . ?
S1A C1A C4A C3A 118.2(5) . . . . ?
S1A C1A C4A C34A -130.1(4) . . . . ?
S1A C1A C4A S2A -5.5(6) . . . . ?
S1A C1A C27A C28A -168.2(3) . . . . ?
S1A C1A C27A C40A 75.4(4) . . . . ?
S1A C5A C6A N2A -177.6(4) . . . . ?
S1A C5A C6A O3A 2.5(8) . . . . ?
S1A C5A C8A C7A 175.9(4) . . . . ?
S1A C5A C8A S2A -1.0(7) . . . . ?
S2A C4A C34A C33A 169.8(4) . . . . ?
S2A C4A C34A C35A -73.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22h_16db114a_dabna_22h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006412'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.52(C26 H27 N3 O6 S2), 0.52(C14 H10), 0.48(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.6399(14)
_cell_length_b                   7.2970(5)
_cell_length_c                   20.8871(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.964(5)
_cell_angle_gamma                90
_cell_volume                     3437.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1999
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22397
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2871
_reflns_number_total             6027
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         6027
_refine_ls_number_restraints     765
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      0.820
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1256P)²+3.8032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.2185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C15A, C16A, C17A, C18A, C19A, C20A,
 C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A,
 C34A, C35A, C36A, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.025 and sigma for 1-3 distances of 0.025
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, N1, N2, N3, O1, O2, O3, O4, O5, O6
 with sigma for 1-2 distances of 0.025 and sigma for 1-3 distances of 0.025
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim
C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim
C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim
C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A: within 2A with sigma of
0.0025 and sigma for terminal atoms of 0.005
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim N1 \\sim N2 \\sim N3 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim
O5 \\sim O6: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A: within 2A with
sigma of 0.0025 and sigma for terminal atoms of 0.005
O6A \\sim N3A \\sim O5A: within 2.2A with sigma of 0.00125 and sigma for
terminal atoms of 0.0025
4. Rigid body (RIGU) restrains
 O6A, N3A, O5A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(S1A)=Sof(S2A)=Sof(N1A)=
 Sof(N2A)=Sof(N3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
6.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
6.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
6.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
6.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.17806(18) 0.4062(5) 0.5740(2) 0.0262(19) Uani 0.516(6) 1 d . U P A 1
C2 C 0.12347(19) 0.3993(6) 0.5271(2) 0.029(2) Uani 0.516(6) 1 d G U P A 1
C3 C 0.2042(2) 0.4820(8) 0.4732(2) 0.027(2) Uani 0.516(6) 1 d G U P A 1
C4 C 0.22454(18) 0.4567(6) 0.54370(19) 0.0258(18) Uani 0.516(6) 1 d G U P A 1
C5 C 0.24208(18) 0.4140(6) 0.68228(19) 0.029(3) Uani 0.516(6) 1 d G U P A 1
C6 C 0.2599(2) 0.4023(7) 0.7517(2) 0.031(3) Uani 0.516(6) 1 d G U P A 1
C7 C 0.34026(18) 0.4934(6) 0.7006(2) 0.030(3) Uani 0.516(6) 1 d G U P A 1
C8 C 0.28917(18) 0.4647(6) 0.6515(2) 0.029(3) Uani 0.516(6) 1 d G U P A 1
C9 C 0.1069(2) 0.4281(8) 0.4075(2) 0.031(2) Uani 0.516(6) 1 d G U P A 1
C10 C 0.0465(2) 0.4724(8) 0.4061(3) 0.033(3) Uani 0.516(6) 1 d G U P A 1
H10 H 0.030108 0.510878 0.444302 0.039 Uiso 0.516(6) 1 calc R . P A 1
C11 C 0.0108(3) 0.4599(9) 0.3490(3) 0.035(3) Uani 0.516(6) 1 d G U P A 1
H11 H -0.030437 0.486150 0.347552 0.041 Uiso 0.516(6) 1 calc R . P A 1
C12 C 0.0368(3) 0.4080(10) 0.2940(3) 0.038(3) Uani 0.516(6) 1 d G U P A 1
C13 C 0.0967(3) 0.3659(11) 0.2945(2) 0.040(3) Uani 0.516(6) 1 d G U P A 1
H13 H 0.113151 0.331432 0.255969 0.047 Uiso 0.516(6) 1 calc R . P A 1
C14 C 0.1318(3) 0.3748(10) 0.3516(2) 0.038(3) Uani 0.516(6) 1 d G U P A 1
H14 H 0.172717 0.344906 0.352963 0.046 Uiso 0.516(6) 1 calc R . P A 1
C15 C 0.3571(2) 0.4600(7) 0.8216(2) 0.032(2) Uani 0.516(6) 1 d G U P A 1
H15 H 0.391507 0.542203 0.815369 0.039 Uiso 0.516(6) 1 calc R . P A 1
C16 C 0.3820(3) 0.2707(8) 0.8395(2) 0.041(3) Uani 0.516(6) 1 d G U P A 1
H16C H 0.349385 0.180248 0.834332 0.049 Uiso 0.516(6) 1 calc R . P A 1
H16D H 0.397037 0.271764 0.885500 0.049 Uiso 0.516(6) 1 calc R . P A 1
C17 C 0.4324(3) 0.2071(8) 0.7996(3) 0.049(3) Uani 0.516(6) 1 d G U P A 1
H17C H 0.416993 0.201848 0.753815 0.059 Uiso 0.516(6) 1 calc R . P A 1
H17D H 0.444211 0.081339 0.813084 0.059 Uiso 0.516(6) 1 calc R . P A 1
C18 C 0.4883(2) 0.3324(10) 0.8060(3) 0.049(3) Uani 0.516(6) 1 d G U P A 1
H18C H 0.516803 0.287262 0.776252 0.059 Uiso 0.516(6) 1 calc R . P A 1
H18D H 0.476466 0.457970 0.792399 0.059 Uiso 0.516(6) 1 calc R . P A 1
C19 C 0.5200(3) 0.3413(10) 0.8743(3) 0.044(3) Uani 0.516(6) 1 d G U P A 1
H19C H 0.489854 0.347118 0.905918 0.053 Uiso 0.516(6) 1 calc R . P A 1
H19D H 0.543362 0.227892 0.882710 0.053 Uiso 0.516(6) 1 calc R . P A 1
C20 C 0.5611(3) 0.5069(12) 0.8837(3) 0.042(3) Uani 0.516(6) 1 d G U P A 1
H20C H 0.586208 0.513006 0.847266 0.051 Uiso 0.516(6) 1 calc R . P A 1
H20D H 0.587606 0.488827 0.923433 0.051 Uiso 0.516(6) 1 calc R . P A 1
C21 C 0.5282(3) 0.6918(11) 0.8885(3) 0.041(3) Uani 0.516(6) 1 d G U P A 1
H21C H 0.556235 0.793703 0.883128 0.050 Uiso 0.516(6) 1 calc R . P A 1
H21D H 0.496009 0.699900 0.853439 0.050 Uiso 0.516(6) 1 calc R . P A 1
C22 C 0.5020(3) 0.7112(10) 0.9536(3) 0.040(3) Uani 0.516(6) 1 d G U P A 1
H22C H 0.534108 0.745535 0.986527 0.048 Uiso 0.516(6) 1 calc R . P A 1
H22D H 0.486312 0.590696 0.965796 0.048 Uiso 0.516(6) 1 calc R . P A 1
C23 C 0.4514(3) 0.8559(10) 0.9540(3) 0.041(3) Uani 0.516(6) 1 d G U P A 1
H23C H 0.440941 0.872286 0.998681 0.049 Uiso 0.516(6) 1 calc R . P A 1
H23D H 0.466204 0.974825 0.939138 0.049 Uiso 0.516(6) 1 calc R . P A 1
C24 C 0.3952(3) 0.8029(9) 0.9113(3) 0.039(3) Uani 0.516(6) 1 d G U P A 1
H24C H 0.365646 0.902392 0.913160 0.047 Uiso 0.516(6) 1 calc R . P A 1
H24D H 0.405327 0.793414 0.866219 0.047 Uiso 0.516(6) 1 calc R . P A 1
C25 C 0.3669(3) 0.6231(10) 0.9300(2) 0.038(3) Uani 0.516(6) 1 d G U P A 1
H25C H 0.345274 0.643784 0.968569 0.046 Uiso 0.516(6) 1 calc R . P A 1
H25D H 0.398556 0.532315 0.941361 0.046 Uiso 0.516(6) 1 calc R . P A 1
C26 C 0.3234(3) 0.5430(10) 0.8758(2) 0.036(3) Uani 0.516(6) 1 d G U P A 1
H26C H 0.298768 0.447041 0.893874 0.043 Uiso 0.516(6) 1 calc R . P A 1
H26D H 0.296653 0.641200 0.857946 0.043 Uiso 0.516(6) 1 calc R . P A 1
N1 N 0.1428(2) 0.4388(7) 0.4667(2) 0.029(2) Uani 0.516(6) 1 d G U P A 1
N2 N 0.3199(2) 0.4533(6) 0.7602(2) 0.031(3) Uani 0.516(6) 1 d G U P A 1
N3 N -0.0005(3) 0.4020(11) 0.2334(3) 0.042(3) Uani 0.516(6) 1 d G U P A 1
O1 O 0.07457(19) 0.3549(8) 0.5387(2) 0.034(5) Uani 0.516(6) 1 d G U P A 1
O2 O 0.2351(2) 0.5183(10) 0.4317(2) 0.032(4) Uani 0.516(6) 1 d G U P A 1
O3 O 0.2289(2) 0.3549(9) 0.7932(2) 0.034(4) Uani 0.516(6) 1 d G U P A 1
O4 O 0.38933(19) 0.5423(8) 0.6916(2) 0.031(5) Uani 0.516(6) 1 d G U P A 1
O5 O -0.0540(3) 0.4135(11) 0.2344(3) 0.055(3) Uani 0.516(6) 1 d G U P A 1
O6 O 0.0240(4) 0.3891(14) 0.1836(3) 0.061(4) Uani 0.516(6) 1 d G U P A 1
S1 S 0.16923(19) 0.3631(7) 0.6535(2) 0.0301(16) Uani 0.516(6) 1 d G . P A 1
S2 S 0.29758(18) 0.4887(8) 0.5693(2) 0.031(2) Uani 0.516(6) 1 d G . P A 1
C27 C 0.1252(2) 0.8352(8) 0.6153(3) 0.035(3) Uani 0.516(6) 1 d . U P A 1
H27 H 0.089306 0.796868 0.631625 0.042 Uiso 0.516(6) 1 calc R . P A 1
C28 C 0.1262(2) 0.8762(7) 0.5501(2) 0.050(4) Uani 0.516(6) 1 d G U P A 1
C29 C 0.0734(3) 0.8676(10) 0.5068(3) 0.061(4) Uani 0.516(6) 1 d G U P A 1
H29 H 0.036719 0.835425 0.522729 0.074 Uiso 0.516(6) 1 calc R . P A 1
C30 C 0.0756(4) 0.9065(11) 0.4410(3) 0.066(4) Uani 0.516(6) 1 d G U P A 1
H30 H 0.040219 0.902580 0.413004 0.080 Uiso 0.516(6) 1 calc R . P A 1
C31 C 0.1283(5) 0.9500(11) 0.4171(2) 0.077(5) Uani 0.516(6) 1 d G U P A 1
H31 H 0.128906 0.969925 0.372173 0.092 Uiso 0.516(6) 1 calc R . P A 1
C32 C 0.1802(4) 0.9658(11) 0.4557(2) 0.072(5) Uani 0.516(6) 1 d G U P A 1
H32 H 0.215664 1.000464 0.437707 0.086 Uiso 0.516(6) 1 calc R . P A 1
C33 C 0.1810(3) 0.9298(7) 0.5239(2) 0.058(4) Uani 0.516(6) 1 d G U P A 1
C34 C 0.2317(2) 0.9430(8) 0.5674(3) 0.050(3) Uani 0.516(6) 1 d G U P A 1
H34 H 0.268098 0.977285 0.551262 0.061 Uiso 0.516(6) 1 calc R . P A 1
C35 C 0.2314(2) 0.9096(7) 0.6304(3) 0.049(3) Uani 0.516(6) 1 d G U P A 1
C36 C 0.2855(3) 0.9246(10) 0.6748(4) 0.066(5) Uani 0.516(6) 1 d G U P A 1
H36 H 0.322141 0.956547 0.658837 0.079 Uiso 0.516(6) 1 calc R . P A 1
C37 C 0.2829(4) 0.8932(11) 0.7381(4) 0.065(5) Uani 0.516(6) 1 d G U P A 1
H37 H 0.318061 0.907342 0.765968 0.078 Uiso 0.516(6) 1 calc R . P A 1
C38 C 0.2302(4) 0.8399(11) 0.7648(3) 0.070(5) Uani 0.516(6) 1 d G U P A 1
H38 H 0.229950 0.822992 0.809869 0.084 Uiso 0.516(6) 1 calc R . P A 1
C39 C 0.1789(4) 0.8126(11) 0.7245(2) 0.059(4) Uani 0.516(6) 1 d G U P A 1
H39 H 0.144359 0.767992 0.742117 0.071 Uiso 0.516(6) 1 calc R . P A 1
C40 C 0.1768(3) 0.8503(7) 0.6566(2) 0.042(3) Uani 0.516(6) 1 d G U P A 1
C1A C 0.1677(5) 0.5097(17) 0.5845(5) 0.0419(16) Uani 0.484(6) 1 d . U P A 2
C2A C 0.1246(6) 0.4222(19) 0.5335(6) 0.042(2) Uani 0.484(6) 1 d . U P A 2
C3A C 0.2059(6) 0.5187(19) 0.4808(6) 0.040(2) Uani 0.484(6) 1 d . U P A 2
C4A C 0.2214(5) 0.5669(17) 0.5487(5) 0.0411(16) Uani 0.484(6) 1 d . U P A 2
C5A C 0.2458(6) 0.3759(19) 0.6816(6) 0.034(3) Uani 0.484(6) 1 d . U P A 2
C6A C 0.2644(6) 0.3670(19) 0.7536(6) 0.034(3) Uani 0.484(6) 1 d . U P A 2
C7A C 0.3410(5) 0.4783(16) 0.7026(5) 0.034(3) Uani 0.484(6) 1 d . U P A 2
C8A C 0.2925(5) 0.4339(19) 0.6533(6) 0.034(3) Uani 0.484(6) 1 d . U P A 2
C9A C 0.1104(5) 0.4468(16) 0.4136(6) 0.028(2) Uani 0.484(6) 1 d . U P A 2
C10A C 0.0531(5) 0.5035(17) 0.4102(6) 0.028(2) Uani 0.484(6) 1 d . U P A 2
H10A H 0.036454 0.542003 0.448217 0.033 Uiso 0.484(6) 1 calc R . P A 2
C11A C 0.0186(6) 0.5059(17) 0.3523(6) 0.027(2) Uani 0.484(6) 1 d . U P A 2
H11A H -0.021290 0.547401 0.349443 0.032 Uiso 0.484(6) 1 calc R . P A 2
C12A C 0.0445(5) 0.4456(17) 0.2987(6) 0.028(2) Uani 0.484(6) 1 d . U P A 2
C13A C 0.1019(5) 0.3874(17) 0.3016(6) 0.029(2) Uani 0.484(6) 1 d . U P A 2
H13A H 0.118798 0.348837 0.263793 0.035 Uiso 0.484(6) 1 calc R . P A 2
C14A C 0.1351(5) 0.3851(17) 0.3604(6) 0.029(2) Uani 0.484(6) 1 d . U P A 2
H14A H 0.174760 0.341032 0.363668 0.035 Uiso 0.484(6) 1 calc R . P A 2
C15A C 0.3573(6) 0.457(2) 0.8238(5) 0.048(3) Uani 0.484(6) 1 d . U P A 2
H15A H 0.389263 0.546989 0.816185 0.058 Uiso 0.484(6) 1 calc R . P A 2
C16A C 0.3880(6) 0.276(2) 0.8423(6) 0.050(3) Uani 0.484(6) 1 d . U P A 2
H16A H 0.403372 0.283588 0.888114 0.060 Uiso 0.484(6) 1 calc R . P A 2
H16B H 0.357956 0.177538 0.838497 0.060 Uiso 0.484(6) 1 calc R . P A 2
C17A C 0.4389(6) 0.222(2) 0.8033(6) 0.051(3) Uani 0.484(6) 1 d . U P A 2
H17A H 0.454126 0.101322 0.819239 0.062 Uiso 0.484(6) 1 calc R . P A 2
H17B H 0.422808 0.204625 0.758129 0.062 Uiso 0.484(6) 1 calc R . P A 2
C18A C 0.4887(6) 0.348(2) 0.8042(6) 0.051(3) Uani 0.484(6) 1 d . U P A 2
H18A H 0.473389 0.466804 0.786729 0.061 Uiso 0.484(6) 1 calc R . P A 2
H18B H 0.516467 0.300655 0.774039 0.061 Uiso 0.484(6) 1 calc R . P A 2
C19A C 0.5252(7) 0.387(2) 0.8696(6) 0.048(3) Uani 0.484(6) 1 d . U P A 2
H19A H 0.497838 0.379247 0.903984 0.058 Uiso 0.484(6) 1 calc R . P A 2
H19B H 0.554798 0.288273 0.877263 0.058 Uiso 0.484(6) 1 calc R . P A 2
C20A C 0.5579(6) 0.571(2) 0.8769(6) 0.046(2) Uani 0.484(6) 1 d . U P A 2
H20A H 0.585565 0.566490 0.916326 0.055 Uiso 0.484(6) 1 calc R . P A 2
H20B H 0.581903 0.587320 0.839920 0.055 Uiso 0.484(6) 1 calc R . P A 2
C21A C 0.5181(7) 0.733(2) 0.8809(6) 0.045(2) Uani 0.484(6) 1 d . U P A 2
H21A H 0.540356 0.845527 0.871821 0.054 Uiso 0.484(6) 1 calc R . P A 2
H21B H 0.484487 0.721857 0.847508 0.054 Uiso 0.484(6) 1 calc R . P A 2
C22A C 0.4946(7) 0.751(2) 0.9452(6) 0.045(2) Uani 0.484(6) 1 d . U P A 2
H22A H 0.526329 0.800670 0.975782 0.054 Uiso 0.484(6) 1 calc R . P A 2
H22B H 0.484753 0.626669 0.960341 0.054 Uiso 0.484(6) 1 calc R . P A 2
C23A C 0.4402(7) 0.871(2) 0.9469(6) 0.046(3) Uani 0.484(6) 1 d . U P A 2
H23A H 0.430983 0.882548 0.992176 0.056 Uiso 0.484(6) 1 calc R . P A 2
H23B H 0.450344 0.994885 0.931919 0.056 Uiso 0.484(6) 1 calc R . P A 2
C24A C 0.3851(7) 0.808(2) 0.9078(6) 0.047(3) Uani 0.484(6) 1 d . U P A 2
H24A H 0.353929 0.902422 0.910434 0.056 Uiso 0.484(6) 1 calc R . P A 2
H24B H 0.393691 0.798919 0.862214 0.056 Uiso 0.484(6) 1 calc R . P A 2
C25A C 0.3614(6) 0.629(2) 0.9280(6) 0.048(3) Uani 0.484(6) 1 d . U P A 2
H25A H 0.395094 0.547315 0.941777 0.057 Uiso 0.484(6) 1 calc R . P A 2
H25B H 0.338363 0.648789 0.965608 0.057 Uiso 0.484(6) 1 calc R . P A 2
C26A C 0.3230(6) 0.536(2) 0.8768(5) 0.048(3) Uani 0.484(6) 1 d . U P A 2
H26A H 0.293439 0.624544 0.857649 0.058 Uiso 0.484(6) 1 calc R . P A 2
H26B H 0.301104 0.435491 0.896216 0.058 Uiso 0.484(6) 1 calc R . P A 2
C27A C 0.1391(5) 0.6888(17) 0.6125(5) 0.0427(15) Uani 0.484(6) 1 d . U P A 2
H27A H 0.103775 0.659166 0.636147 0.051 Uiso 0.484(6) 1 calc R . P A 2
C28A C 0.1229(6) 0.813(2) 0.5542(7) 0.0421(16) Uani 0.484(6) 1 d . U P A 2
C29A C 0.0653(7) 0.842(2) 0.5280(7) 0.0421(18) Uani 0.484(6) 1 d . U P A 2
H29A H 0.032234 0.809971 0.550738 0.051 Uiso 0.484(6) 1 calc R . P A 2
C30A C 0.0583(6) 0.918(2) 0.4679(7) 0.0426(19) Uani 0.484(6) 1 d . U P A 2
H30A H 0.019286 0.936013 0.448319 0.051 Uiso 0.484(6) 1 calc R . P A 2
C31A C 0.1061(6) 0.970(2) 0.4343(7) 0.0426(19) Uani 0.484(6) 1 d . U P A 2
H31A H 0.099797 1.023483 0.392770 0.051 Uiso 0.484(6) 1 calc R . P A 2
C32A C 0.1608(7) 0.943(2) 0.4614(6) 0.0420(18) Uani 0.484(6) 1 d . U P A 2
H32A H 0.193813 0.979314 0.439137 0.050 Uiso 0.484(6) 1 calc R . P A 2
C33A C 0.1704(6) 0.863(2) 0.5215(6) 0.0419(16) Uani 0.484(6) 1 d . U P A 2
C34A C 0.2278(5) 0.7886(17) 0.5514(5) 0.0427(15) Uani 0.484(6) 1 d . U P A 2
H34A H 0.262193 0.831946 0.528442 0.051 Uiso 0.484(6) 1 calc R . P A 2
C35A C 0.2356(6) 0.835(2) 0.6226(6) 0.0438(16) Uani 0.484(6) 1 d . U P A 2
C36A C 0.2834(7) 0.908(2) 0.6542(8) 0.0451(18) Uani 0.484(6) 1 d . U P A 2
H36A H 0.316571 0.939910 0.631630 0.054 Uiso 0.484(6) 1 calc R . P A 2
C37A C 0.2852(7) 0.938(2) 0.7190(8) 0.0462(19) Uani 0.484(6) 1 d . U P A 2
H37A H 0.318999 0.993744 0.741058 0.055 Uiso 0.484(6) 1 calc R . P A 2
C38A C 0.2380(7) 0.886(2) 0.7522(8) 0.0464(19) Uani 0.484(6) 1 d . U P A 2
H38A H 0.239815 0.903830 0.797398 0.056 Uiso 0.484(6) 1 calc R . P A 2
C39A C 0.1876(7) 0.809(2) 0.7204(6) 0.0451(19) Uani 0.484(6) 1 d . U P A 2
H39A H 0.154698 0.773756 0.742895 0.054 Uiso 0.484(6) 1 calc R . P A 2
C40A C 0.1872(6) 0.786(2) 0.6552(6) 0.0436(16) Uani 0.484(6) 1 d . U P A 2
S1A S 0.1769(3) 0.3164(10) 0.6485(3) 0.0303(15) Uani 0.484(6) 1 d . . P A 2
S2A S 0.2954(3) 0.4682(14) 0.5721(3) 0.062(3) Uani 0.484(6) 1 d . . P A 2
N1A N 0.1471(4) 0.4539(14) 0.4737(5) 0.029(3) Uani 0.484(6) 1 d . . P A 2
N2A N 0.3211(4) 0.4341(16) 0.7619(5) 0.036(4) Uani 0.484(6) 1 d . . P A 2
N3A N 0.0096(7) 0.450(2) 0.2369(7) 0.060(3) Uani 0.484(6) 1 d . U P A 2
O1A O 0.0766(4) 0.3620(16) 0.5427(5) 0.048(7) Uani 0.484(6) 1 d . . P A 2
O2A O 0.2350(5) 0.551(2) 0.4371(5) 0.045(4) Uani 0.484(6) 1 d . . P A 2
O3A O 0.2345(5) 0.313(2) 0.7946(5) 0.045(4) Uani 0.484(6) 1 d . . P A 2
O4A O 0.3894(4) 0.5507(18) 0.6949(5) 0.059(7) Uani 0.484(6) 1 d . . P A 2
O5A O -0.0425(6) 0.471(2) 0.2367(6) 0.062(3) Uani 0.484(6) 1 d . U P A 2
O6A O 0.0351(6) 0.438(2) 0.1887(6) 0.062(3) Uani 0.484(6) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5100 . ?
C1 C4 1.3259 . ?
C1 S1 1.7184 . ?
C2 N1 1.4003 . ?
C2 O1 1.1985 . ?
C3 C4 1.5153 . ?
C3 N1 1.4198 . ?
C3 O2 1.1911 . ?
C4 S2 1.7094 . ?
C5 C6 1.4739 . ?
C5 C8 1.3433 . ?
C5 S1 1.7460 . ?
C6 N2 1.4064 . ?
C6 O3 1.2108 . ?
C7 C8 1.4926 . ?
C7 N2 1.3945 . ?
C7 O4 1.1976 . ?
C8 S2 1.7534 . ?
C9 C10 1.4030 . ?
C9 C14 1.3951 . ?
C9 N1 1.4220 . ?
C10 H10 0.9500 . ?
C10 C11 1.3846 . ?
C11 H11 0.9500 . ?
C11 C12 1.3889 . ?
C12 C13 1.3890 . ?
C12 N3 1.4599 . ?
C13 H13 0.9500 . ?
C13 C14 1.3767 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5265 . ?
C15 C26 1.5441 . ?
C15 N2 1.4724 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5404 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5590 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5409 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5274 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5480 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.5361 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.5574 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5394 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5262 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5478 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2170 . ?
N3 O6 1.2255 . ?
C27 H27 0.9500 . ?
C27 C28 1.3962 . ?
C27 C40 1.3947 . ?
C28 C29 1.4366 . ?
C28 C33 1.4525 . ?
C29 H29 0.9500 . ?
C29 C30 1.4092 . ?
C30 H30 0.9500 . ?
C30 C31 1.3708 . ?
C31 H31 0.9500 . ?
C31 C32 1.3721 . ?
C32 H32 0.9500 . ?
C32 C33 1.4473 . ?
C33 C34 1.4035 . ?
C34 H34 0.9500 . ?
C34 C35 1.3394 . ?
C35 C36 1.4761 . ?
C35 C40 1.4593 . ?
C36 H36 0.9500 . ?
C36 C37 1.3469 . ?
C37 H37 0.9500 . ?
C37 C38 1.4147 . ?
C38 H38 0.9500 . ?
C38 C39 1.3889 . ?
C39 H39 0.9500 . ?
C39 C40 1.4415 . ?
C1A C2A 1.522(17) . ?
C1A C4A 1.540(14) . ?
C1A C27A 1.591(17) . ?
C1A S1A 1.942(13) . ?
C2A N1A 1.407(13) . ?
C2A O1A 1.203(13) . ?
C3A C4A 1.474(16) . ?
C3A N1A 1.408(13) . ?
C3A O2A 1.194(12) . ?
C4A C34A 1.625(18) . ?
C4A S2A 1.849(14) . ?
C5A C6A 1.527(15) . ?
C5A C8A 1.325(14) . ?
C5A S1A 1.707(12) . ?
C6A N2A 1.371(14) . ?
C6A O3A 1.203(12) . ?
C7A C8A 1.475(15) . ?
C7A N2A 1.392(12) . ?
C7A O4A 1.239(13) . ?
C8A S2A 1.721(12) . ?
C9A C10A 1.359(14) . ?
C9A C14A 1.363(13) . ?
C9A N1A 1.445(13) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.383(14) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.378(14) . ?
C12A C13A 1.364(14) . ?
C12A N3A 1.455(15) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.384(14) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.524(16) . ?
C15A C26A 1.520(15) . ?
C15A N2A 1.480(14) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.520(15) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.457(17) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.561(16) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.531(18) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.494(16) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.493(14) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.515(16) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.503(17) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.489(17) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.485(16) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.539(19) . ?
C27A C40A 1.522(17) . ?
C28A C29A 1.383(19) . ?
C28A C33A 1.372(18) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.371(19) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.393(17) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.332(19) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.385(19) . ?
C33A C34A 1.496(18) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.521(17) . ?
C35A C36A 1.328(19) . ?
C35A C40A 1.388(17) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.37(2) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.38(2) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.389(19) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.371(17) . ?
N3A O5A 1.189(14) . ?
N3A O6A 1.206(14) . ?

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
C2 C1 S1 117.6 . . ?
C4 C1 C2 109.8 . . ?
C4 C1 S1 132.5 . . ?
N1 C2 C1 106.0 . . ?
O1 C2 C1 126.6 . . ?
O1 C2 N1 127.2 . . ?
N1 C3 C4 106.2 . . ?
O2 C3 C4 125.9 . . ?
O2 C3 N1 127.7 . . ?
C1 C4 C3 108.1 . . ?
C1 C4 S2 132.5 . . ?
C3 C4 S2 119.5 . . ?
C6 C5 S1 119.8 . . ?
C8 C5 C6 109.0 . . ?
C8 C5 S1 131.2 . . ?
N2 C6 C5 106.7 . . ?
O3 C6 C5 126.5 . . ?
O3 C6 N2 126.8 . . ?
N2 C7 C8 106.7 . . ?
O4 C7 C8 127.4 . . ?
O4 C7 N2 125.8 . . ?
C5 C8 C7 108.1 . . ?
C5 C8 S2 130.8 . . ?
C7 C8 S2 121.0 . . ?
C10 C9 N1 119.2 . . ?
C14 C9 C10 120.7 . . ?
C14 C9 N1 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2 . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C13 122.6 . . ?
C11 C12 N3 118.1 . . ?
C13 C12 N3 119.3 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.5 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C26 111.7 . . ?
C26 C15 H15 107.4 . . ?
N2 C15 H15 107.4 . . ?
N2 C15 C16 110.8 . . ?
N2 C15 C26 111.7 . . ?
C15 C16 H16C 108.6 . . ?
C15 C16 H16D 108.6 . . ?
C15 C16 C17 114.5 . . ?
H16C C16 H16D 107.6 . . ?
C17 C16 H16C 108.6 . . ?
C17 C16 H16D 108.6 . . ?
C16 C17 H17C 108.7 . . ?
C16 C17 H17D 108.7 . . ?
C16 C17 C18 114.2 . . ?
H17C C17 H17D 107.6 . . ?
C18 C17 H17C 108.7 . . ?
C18 C17 H17D 108.7 . . ?
C17 C18 H18C 108.7 . . ?
C17 C18 H18D 108.7 . . ?
H18C C18 H18D 107.6 . . ?
C19 C18 C17 114.4 . . ?
C19 C18 H18C 108.7 . . ?
C19 C18 H18D 108.7 . . ?
C18 C19 H19C 109.1 . . ?
C18 C19 H19D 109.1 . . ?
H19C C19 H19D 107.8 . . ?
C20 C19 C18 112.4 . . ?
C20 C19 H19C 109.1 . . ?
C20 C19 H19D 109.1 . . ?
C19 C20 H20C 108.7 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 114.0 . . ?
H20C C20 H20D 107.6 . . ?
C21 C20 H20C 108.7 . . ?
C21 C20 H20D 108.7 . . ?
C20 C21 H21C 109.4 . . ?
C20 C21 H21D 109.4 . . ?
H21C C21 H21D 108.0 . . ?
C22 C21 C20 111.3 . . ?
C22 C21 H21C 109.4 . . ?
C22 C21 H21D 109.4 . . ?
C21 C22 H22C 108.7 . . ?
C21 C22 H22D 108.7 . . ?
C21 C22 C23 114.1 . . ?
H22C C22 H22D 107.6 . . ?
C23 C22 H22C 108.7 . . ?
C23 C22 H22D 108.7 . . ?
C22 C23 H23C 108.9 . . ?
C22 C23 H23D 108.9 . . ?
H23C C23 H23D 107.7 . . ?
C24 C23 C22 113.4 . . ?
C24 C23 H23C 108.9 . . ?
C24 C23 H23D 108.9 . . ?
C23 C24 H24C 108.7 . . ?
C23 C24 H24D 108.7 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 C23 114.3 . . ?
C25 C24 H24C 108.7 . . ?
C25 C24 H24D 108.7 . . ?
C24 C25 H25C 109.0 . . ?
C24 C25 H25D 109.0 . . ?
C24 C25 C26 113.1 . . ?
H25C C25 H25D 107.8 . . ?
C26 C25 H25C 109.0 . . ?
C26 C25 H25D 109.0 . . ?
C15 C26 C25 111.1 . . ?
C15 C26 H26C 109.4 . . ?
C15 C26 H26D 109.4 . . ?
C25 C26 H26C 109.4 . . ?
C25 C26 H26D 109.4 . . ?
H26C C26 H26D 108.0 . . ?
C2 N1 C3 109.8 . . ?
C2 N1 C9 124.9 . . ?
C3 N1 C9 125.2 . . ?
C6 N2 C15 126.3 . . ?
C7 N2 C6 109.5 . . ?
C7 N2 C15 124.2 . . ?
O5 N3 C12 119.0 . . ?
O5 N3 O6 123.0 . . ?
O6 N3 C12 118.0 . . ?
C1 S1 C5 96.2 . . ?
C4 S2 C8 96.2 . . ?
C28 C27 H27 119.9 . . ?
C40 C27 H27 119.9 . . ?
C40 C27 C28 120.2 . . ?
C27 C28 C29 121.5 . . ?
C27 C28 C33 120.8 . . ?
C29 C28 C33 117.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.2 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 118.8 . . ?
C34 C33 C28 116.9 . . ?
C34 C33 C32 124.3 . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.3 . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 122.0 . . ?
C34 C35 C40 120.0 . . ?
C40 C35 C36 118.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C38 122.9 . . ?
C38 C37 H37 118.6 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6 . . ?
C40 C39 H39 119.2 . . ?
C27 C40 C35 118.8 . . ?
C27 C40 C39 123.2 . . ?
C39 C40 C35 118.0 . . ?
C2A C1A C4A 105.0(9) . . ?
C2A C1A C27A 110.2(10) . . ?
C2A C1A S1A 101.6(8) . . ?
C4A C1A C27A 108.6(9) . . ?
C4A C1A S1A 119.3(8) . . ?
C27A C1A S1A 111.5(7) . . ?
N1A C2A C1A 107.0(9) . . ?
O1A C2A C1A 125.1(10) . . ?
O1A C2A N1A 127.1(11) . . ?
N1A C3A C4A 109.0(9) . . ?
O2A C3A C4A 125.8(12) . . ?
O2A C3A N1A 124.5(11) . . ?
C1A C4A C34A 108.9(9) . . ?
C1A C4A S2A 120.1(9) . . ?
C3A C4A C1A 105.7(9) . . ?
C3A C4A C34A 106.5(10) . . ?
C3A C4A S2A 107.3(9) . . ?
C34A C4A S2A 107.6(8) . . ?
C6A C5A S1A 123.6(8) . . ?
C8A C5A C6A 106.9(10) . . ?
C8A C5A S1A 129.5(9) . . ?
N2A C6A C5A 106.5(9) . . ?
O3A C6A C5A 126.2(11) . . ?
O3A C6A N2A 127.3(11) . . ?
N2A C7A C8A 106.9(9) . . ?
O4A C7A C8A 128.1(10) . . ?
O4A C7A N2A 124.9(10) . . ?
C5A C8A C7A 109.5(9) . . ?
C5A C8A S2A 125.9(9) . . ?
C7A C8A S2A 124.5(8) . . ?
C10A C9A C14A 121.0(10) . . ?
C10A C9A N1A 120.6(9) . . ?
C14A C9A N1A 118.4(9) . . ?
C9A C10A H10A 119.5 . . ?
C9A C10A C11A 120.9(10) . . ?
C11A C10A H10A 119.5 . . ?
C10A C11A H11A 121.3 . . ?
C12A C11A C10A 117.3(10) . . ?
C12A C11A H11A 121.3 . . ?
C11A C12A N3A 118.5(10) . . ?
C13A C12A C11A 122.2(10) . . ?
C13A C12A N3A 119.2(10) . . ?
C12A C13A H13A 120.5 . . ?
C12A C13A C14A 119.1(10) . . ?
C14A C13A H13A 120.5 . . ?
C9A C14A C13A 119.3(10) . . ?
C9A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
C16A C15A H15A 106.8 . . ?
C26A C15A H15A 106.8 . . ?
C26A C15A C16A 113.1(9) . . ?
N2A C15A H15A 106.8 . . ?
N2A C15A C16A 109.3(10) . . ?
N2A C15A C26A 113.5(10) . . ?
C15A C16A H16A 108.3 . . ?
C15A C16A H16B 108.3 . . ?
H16A C16A H16B 107.4 . . ?
C17A C16A C15A 116.1(9) . . ?
C17A C16A H16A 108.3 . . ?
C17A C16A H16B 108.3 . . ?
C16A C17A H17A 108.1 . . ?
C16A C17A H17B 108.1 . . ?
H17A C17A H17B 107.3 . . ?
C18A C17A C16A 116.7(11) . . ?
C18A C17A H17A 108.1 . . ?
C18A C17A H17B 108.1 . . ?
C17A C18A H18A 107.7 . . ?
C17A C18A H18B 107.7 . . ?
C17A C18A C19A 118.5(10) . . ?
H18A C18A H18B 107.1 . . ?
C19A C18A H18A 107.7 . . ?
C19A C18A H18B 107.7 . . ?
C18A C19A H19A 107.9 . . ?
C18A C19A H19B 107.9 . . ?
H19A C19A H19B 107.2 . . ?
C20A C19A C18A 117.6(10) . . ?
C20A C19A H19A 107.9 . . ?
C20A C19A H19B 107.9 . . ?
C19A C20A H20A 108.7 . . ?
C19A C20A H20B 108.7 . . ?
H20A C20A H20B 107.6 . . ?
C21A C20A C19A 114.1(11) . . ?
C21A C20A H20A 108.7 . . ?
C21A C20A H20B 108.7 . . ?
C20A C21A H21A 109.1 . . ?
C20A C21A H21B 109.1 . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A C20A 112.4(9) . . ?
C22A C21A H21A 109.1 . . ?
C22A C21A H21B 109.1 . . ?
C21A C22A H22A 108.5 . . ?
C21A C22A H22B 108.5 . . ?
C21A C22A C23A 115.2(9) . . ?
H22A C22A H22B 107.5 . . ?
C23A C22A H22A 108.5 . . ?
C23A C22A H22B 108.5 . . ?
C22A C23A H23A 108.1 . . ?
C22A C23A H23B 108.1 . . ?
H23A C23A H23B 107.3 . . ?
C24A C23A C22A 116.6(11) . . ?
C24A C23A H23A 108.1 . . ?
C24A C23A H23B 108.1 . . ?
C23A C24A H24A 108.6 . . ?
C23A C24A H24B 108.6 . . ?
H24A C24A H24B 107.6 . . ?
C25A C24A C23A 114.6(10) . . ?
C25A C24A H24A 108.6 . . ?
C25A C24A H24B 108.6 . . ?
C24A C25A H25A 108.9 . . ?
C24A C25A H25B 108.9 . . ?
H25A C25A H25B 107.7 . . ?
C26A C25A C24A 113.6(9) . . ?
C26A C25A H25A 108.9 . . ?
C26A C25A H25B 108.9 . . ?
C15A C26A H26A 108.9 . . ?
C15A C26A H26B 108.9 . . ?
C25A C26A C15A 113.2(10) . . ?
C25A C26A H26A 108.9 . . ?
C25A C26A H26B 108.9 . . ?
H26A C26A H26B 107.8 . . ?
C1A C27A H27A 111.9 . . ?
C28A C27A C1A 105.8(9) . . ?
C28A C27A H27A 111.9 . . ?
C40A C27A C1A 107.7(10) . . ?
C40A C27A H27A 111.9 . . ?
C40A C27A C28A 107.4(11) . . ?
C29A C28A C27A 123.6(12) . . ?
C33A C28A C27A 114.0(12) . . ?
C33A C28A C29A 121.1(13) . . ?
C28A C29A H29A 121.5 . . ?
C30A C29A C28A 116.9(13) . . ?
C30A C29A H29A 121.5 . . ?
C29A C30A H30A 118.7 . . ?
C29A C30A C31A 122.6(14) . . ?
C31A C30A H30A 118.7 . . ?
C30A C31A H31A 120.6 . . ?
C32A C31A C30A 118.7(14) . . ?
C32A C31A H31A 120.6 . . ?
C31A C32A H32A 119.5 . . ?
C31A C32A C33A 121.0(13) . . ?
C33A C32A H32A 119.5 . . ?
C28A C33A C32A 119.7(13) . . ?
C28A C33A C34A 112.7(12) . . ?
C32A C33A C34A 126.4(12) . . ?
C4A C34A H34A 111.6 . . ?
C33A C34A C4A 106.1(10) . . ?
C33A C34A H34A 111.6 . . ?
C33A C34A C35A 110.4(10) . . ?
C35A C34A C4A 105.1(10) . . ?
C35A C34A H34A 111.6 . . ?
C36A C35A C34A 126.6(12) . . ?
C36A C35A C40A 120.2(13) . . ?
C40A C35A C34A 113.1(11) . . ?
C35A C36A H36A 119.7 . . ?
C35A C36A C37A 120.6(15) . . ?
C37A C36A H36A 119.7 . . ?
C36A C37A H37A 120.1 . . ?
C36A C37A C38A 119.8(15) . . ?
C38A C37A H37A 120.1 . . ?
C37A C38A H38A 119.6 . . ?
C37A C38A C39A 120.8(14) . . ?
C39A C38A H38A 119.6 . . ?
C38A C39A H39A 121.3 . . ?
C40A C39A C38A 117.4(13) . . ?
C40A C39A H39A 121.3 . . ?
C35A C40A C27A 112.8(11) . . ?
C39A C40A C27A 125.7(11) . . ?
C39A C40A C35A 121.2(12) . . ?
C5A S1A C1A 97.7(6) . . ?
C8A S2A C4A 101.9(6) . . ?
C2A N1A C3A 112.0(9) . . ?
C2A N1A C9A 122.6(9) . . ?
C3A N1A C9A 124.7(8) . . ?
C6A N2A C7A 110.1(9) . . ?
C6A N2A C15A 126.3(8) . . ?
C7A N2A C15A 123.6(9) . . ?
O5A N3A C12A 117.8(11) . . ?
O5A N3A O6A 123.6(13) . . ?
O6A N3A C12A 118.5(12) . . ?

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
C1 C2 N1 C3 -4.0 . . . . ?
C1 C2 N1 C9 173.1 . . . . ?
C1 C4 S2 C8 -8.0 . . . . ?
C2 C1 C4 C3 -1.6 . . . . ?
C2 C1 C4 S2 -179.7 . . . . ?
C2 C1 S1 C5 -174.0 . . . . ?
C3 C4 S2 C8 174.0 . . . . ?
C4 C1 C2 N1 3.5 . . . . ?
C4 C1 C2 O1 178.3 . . . . ?
C4 C1 S1 C5 1.5 . . . . ?
C4 C3 N1 C2 3.2 . . . . ?
C4 C3 N1 C9 -174.0 . . . . ?
C5 C6 N2 C7 -0.7 . . . . ?
C5 C6 N2 C15 -179.2 . . . . ?
C5 C8 S2 C4 7.6 . . . . ?
C6 C5 C8 C7 -1.5 . . . . ?
C6 C5 C8 S2 175.7 . . . . ?
C6 C5 S1 C1 178.9 . . . . ?
C7 C8 S2 C4 -175.6 . . . . ?
C8 C5 C6 N2 1.4 . . . . ?
C8 C5 C6 O3 -177.6 . . . . ?
C8 C5 S1 C1 -1.6 . . . . ?
C8 C7 N2 C6 -0.2 . . . . ?
C8 C7 N2 C15 178.4 . . . . ?
C9 C10 C11 C12 -1.7 . . . . ?
C10 C9 C14 C13 0.1 . . . . ?
C10 C9 N1 C2 34.0 . . . . ?
C10 C9 N1 C3 -149.3 . . . . ?
C10 C11 C12 C13 1.0 . . . . ?
C10 C11 C12 N3 -177.6 . . . . ?
C11 C12 C13 C14 0.3 . . . . ?
C11 C12 N3 O5 -11.5 . . . . ?
C11 C12 N3 O6 167.0 . . . . ?
C12 C13 C14 C9 -0.9 . . . . ?
C13 C12 N3 O5 169.8 . . . . ?
C13 C12 N3 O6 -11.7 . . . . ?
C14 C9 C10 C11 1.2 . . . . ?
C14 C9 N1 C2 -146.3 . . . . ?
C14 C9 N1 C3 30.4 . . . . ?
C15 C16 C17 C18 61.2 . . . . ?
C16 C15 C26 C25 78.7 . . . . ?
C16 C15 N2 C6 83.4 . . . . ?
C16 C15 N2 C7 -94.9 . . . . ?
C16 C17 C18 C19 63.0 . . . . ?
C17 C18 C19 C20 -161.7 . . . . ?
C18 C19 C20 C21 73.1 . . . . ?
C19 C20 C21 C22 73.7 . . . . ?
C20 C21 C22 C23 -160.2 . . . . ?
C21 C22 C23 C24 66.5 . . . . ?
C22 C23 C24 C25 59.8 . . . . ?
C23 C24 C25 C26 -162.3 . . . . ?
C24 C25 C26 C15 74.0 . . . . ?
C26 C15 C16 C17 -160.7 . . . . ?
C26 C15 N2 C6 -41.9 . . . . ?
C26 C15 N2 C7 139.8 . . . . ?
N1 C3 C4 C1 -0.9 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -179.0 . . . . ?
N1 C9 C14 C13 -179.7 . . . . ?
N2 C7 C8 C5 1.0 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 74.0 . . . . ?
N2 C15 C26 C25 -156.5 . . . . ?
N3 C12 C13 C14 178.9 . . . . ?
O1 C2 N1 C3 -178.8 . . . . ?
O1 C2 N1 C9 -1.6 . . . . ?
O2 C3 C4 C1 -176.1 . . . . ?
O2 C3 C4 S2 2.4 . . . . ?
O2 C3 N1 C2 178.2 . . . . ?
O2 C3 N1 C9 1.1 . . . . ?
O3 C6 N2 C7 178.2 . . . . ?
O3 C6 N2 C15 -0.3 . . . . ?
O4 C7 C8 C5 -178.5 . . . . ?
O4 C7 C8 S2 4.0 . . . . ?
O4 C7 N2 C6 179.4 . . . . ?
O4 C7 N2 C15 -2.0 . . . . ?
S1 C1 C2 N1 -180.0 . . . . ?
S1 C1 C2 O1 -5.2 . . . . ?
S1 C1 C4 C3 -177.4 . . . . ?
S1 C1 C4 S2 4.5 . . . . ?
S1 C5 C6 N2 -179.1 . . . . ?
S1 C5 C6 O3 2.0 . . . . ?
S1 C5 C8 C7 179.0 . . . . ?
S1 C5 C8 S2 -3.8 . . . . ?
C27 C28 C29 C30 -178.9 . . . . ?
C27 C28 C33 C32 178.2 . . . . ?
C27 C28 C33 C34 -1.7 . . . . ?
C28 C27 C40 C35 0.0 . . . . ?
C28 C27 C40 C39 179.2 . . . . ?
C28 C29 C30 C31 1.2 . . . . ?
C28 C33 C34 C35 -0.3 . . . . ?
C29 C28 C33 C32 -2.0 . . . . ?
C29 C28 C33 C34 178.1 . . . . ?
C29 C30 C31 C32 -3.0 . . . . ?
C30 C31 C32 C33 2.2 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -179.7 . . . . ?
C32 C33 C34 C35 179.8 . . . . ?
C33 C28 C29 C30 1.3 . . . . ?
C33 C34 C35 C36 -180.0 . . . . ?
C33 C34 C35 C40 2.1 . . . . ?
C34 C35 C36 C37 178.8 . . . . ?
C34 C35 C40 C27 -2.0 . . . . ?
C34 C35 C40 C39 178.8 . . . . ?
C35 C36 C37 C38 1.9 . . . . ?
C36 C35 C40 C27 -180.0 . . . . ?
C36 C35 C40 C39 0.9 . . . . ?
C36 C37 C38 C39 2.1 . . . . ?
C37 C38 C39 C40 -4.7 . . . . ?
C38 C39 C40 C27 -176.0 . . . . ?
C38 C39 C40 C35 3.1 . . . . ?
C40 C27 C28 C29 -178.0 . . . . ?
C40 C27 C28 C33 1.8 . . . . ?
C40 C35 C36 C37 -3.3 . . . . ?
C1A C2A N1A C3A 12.2(13) . . . . ?
C1A C2A N1A C9A -158.9(10) . . . . ?
C1A C4A C34A C33A -57.9(11) . . . . ?
C1A C4A C34A C35A 59.1(12) . . . . ?
C1A C4A S2A C8A -31.7(11) . . . . ?
C1A C27A C28A C29A 106.4(14) . . . . ?
C1A C27A C28A C33A -60.3(14) . . . . ?
C1A C27A C40A C35A 59.3(15) . . . . ?
C1A C27A C40A C39A -114.5(16) . . . . ?
C2A C1A C4A C3A 2.4(13) . . . . ?
C2A C1A C4A C34A 116.5(11) . . . . ?
C2A C1A C4A S2A -118.8(11) . . . . ?
C2A C1A C27A C28A -56.8(12) . . . . ?
C2A C1A C27A C40A -171.4(10) . . . . ?
C3A C4A C34A C33A 55.6(11) . . . . ?
C3A C4A C34A C35A 172.6(9) . . . . ?
C3A C4A S2A C8A -152.1(9) . . . . ?
C4A C1A C2A N1A -8.6(13) . . . . ?
C4A C1A C2A O1A -179.0(12) . . . . ?
C4A C1A C27A C28A 57.8(12) . . . . ?
C4A C1A C27A C40A -56.8(12) . . . . ?
C4A C3A N1A C2A -10.8(14) . . . . ?
C4A C3A N1A C9A 160.1(10) . . . . ?
C4A C34A C35A C36A 114.9(16) . . . . ?
C4A C34A C35A C40A -62.1(14) . . . . ?
C5A C6A N2A C7A -2.1(12) . . . . ?
C5A C6A N2A C15A 178.3(10) . . . . ?
C5A C8A S2A C4A 38.8(13) . . . . ?
C6A C5A C8A C7A -4.1(13) . . . . ?
C6A C5A C8A S2A -180.0(9) . . . . ?
C6A C5A S1A C1A 140.6(10) . . . . ?
C7A C8A S2A C4A -136.5(11) . . . . ?
C8A C5A C6A N2A 3.9(13) . . . . ?
C8A C5A C6A O3A -176.8(13) . . . . ?
C8A C5A S1A C1A -40.3(13) . . . . ?
C8A C7A N2A C6A -0.3(12) . . . . ?
C8A C7A N2A C15A 179.3(10) . . . . ?
C9A C10A C11A C12A 1.1(15) . . . . ?
C10A C9A C14A C13A 2.6(15) . . . . ?
C10A C9A N1A C2A 34.6(15) . . . . ?
C10A C9A N1A C3A -135.3(11) . . . . ?
C10A C11A C12A C13A -0.7(16) . . . . ?
C10A C11A C12A N3A -178.9(10) . . . . ?
C11A C12A C13A C14A 1.3(16) . . . . ?
C11A C12A N3A O5A -14.2(18) . . . . ?
C11A C12A N3A O6A 163.3(12) . . . . ?
C12A C13A C14A C9A -2.2(15) . . . . ?
C13A C12A N3A O5A 167.6(12) . . . . ?
C13A C12A N3A O6A -14.9(18) . . . . ?
C14A C9A C10A C11A -2.1(16) . . . . ?
C14A C9A N1A C2A -146.6(10) . . . . ?
C14A C9A N1A C3A 43.5(15) . . . . ?
C15A C16A C17A C18A 59.5(15) . . . . ?
C16A C15A C26A C25A 78.5(14) . . . . ?
C16A C15A N2A C6A 84.6(13) . . . . ?
C16A C15A N2A C7A -94.9(12) . . . . ?
C16A C17A C18A C19A 62.4(14) . . . . ?
C17A C18A C19A C20A -154.3(11) . . . . ?
C18A C19A C20A C21A 70.3(13) . . . . ?
C19A C20A C21A C22A 76.4(13) . . . . ?
C20A C21A C22A C23A -161.5(12) . . . . ?
C21A C22A C23A C24A 63.5(15) . . . . ?
C22A C23A C24A C25A 62.4(13) . . . . ?
C23A C24A C25A C26A -158.0(10) . . . . ?
C24A C25A C26A C15A 72.7(13) . . . . ?
C26A C15A C16A C17A -160.0(11) . . . . ?
C26A C15A N2A C6A -42.8(16) . . . . ?
C26A C15A N2A C7A 137.7(11) . . . . ?
C27A C1A C2A N1A 108.2(10) . . . . ?
C27A C1A C2A O1A -62.2(16) . . . . ?
C27A C1A C4A C3A -115.4(11) . . . . ?
C27A C1A C4A C34A -1.4(12) . . . . ?
C27A C1A C4A S2A 123.3(10) . . . . ?
C27A C28A C29A C30A -164.4(14) . . . . ?
C27A C28A C33A C32A 166.9(13) . . . . ?
C27A C28A C33A C34A -1.5(17) . . . . ?
C28A C27A C40A C35A -54.2(15) . . . . ?
C28A C27A C40A C39A 132.0(16) . . . . ?
C28A C29A C30A C31A -2(2) . . . . ?
C28A C33A C34A C4A 61.3(14) . . . . ?
C28A C33A C34A C35A -52.1(16) . . . . ?
C29A C28A C33A C32A 0(2) . . . . ?
C29A C28A C33A C34A -168.6(14) . . . . ?
C29A C30A C31A C32A 1(2) . . . . ?
C30A C31A C32A C33A 1(2) . . . . ?
C31A C32A C33A C28A -1(2) . . . . ?
C31A C32A C33A C34A 165.8(14) . . . . ?
C32A C33A C34A C4A -106.2(15) . . . . ?
C32A C33A C34A C35A 140.4(14) . . . . ?
C33A C28A C29A C30A 1(2) . . . . ?
C33A C34A C35A C36A -131.1(16) . . . . ?
C33A C34A C35A C40A 51.9(16) . . . . ?
C34A C4A S2A C8A 93.6(8) . . . . ?
C34A C35A C36A C37A -177.8(16) . . . . ?
C34A C35A C40A C27A 2.6(18) . . . . ?
C34A C35A C40A C39A 176.7(14) . . . . ?
C35A C36A C37A C38A 2(3) . . . . ?
C36A C35A C40A C27A -174.6(14) . . . . ?
C36A C35A C40A C39A -1(2) . . . . ?
C36A C37A C38A C39A -2(2) . . . . ?
C37A C38A C39A C40A 0(2) . . . . ?
C38A C39A C40A C27A 174.1(14) . . . . ?
C38A C39A C40A C35A 1(2) . . . . ?
C40A C27A C28A C29A -138.7(14) . . . . ?
C40A C27A C28A C33A 54.5(15) . . . . ?
C40A C35A C36A C37A -1(3) . . . . ?
S1A C1A C2A N1A -133.5(8) . . . . ?
S1A C1A C2A O1A 56.1(15) . . . . ?
S1A C1A C4A C3A 115.4(11) . . . . ?
S1A C1A C4A C34A -130.6(9) . . . . ?
S1A C1A C4A S2A -5.9(13) . . . . ?
S1A C1A C27A C28A -168.8(8) . . . . ?
S1A C1A C27A C40A 76.6(10) . . . . ?
S1A C5A C6A N2A -176.8(10) . . . . ?
S1A C5A C6A O3A 2.5(18) . . . . ?
S1A C5A C8A C7A 176.7(10) . . . . ?
S1A C5A C8A S2A 0.8(18) . . . . ?
S2A C4A C34A C33A 170.4(8) . . . . ?
S2A C4A C34A C35A -72.6(9) . . . . ?
N1A C3A C4A C1A 4.6(13) . . . . ?
N1A C3A C4A C34A -111.1(10) . . . . ?
N1A C3A C4A S2A 133.9(9) . . . . ?
N1A C9A C10A C11A 176.7(9) . . . . ?
N1A C9A C14A C13A -176.2(9) . . . . ?
N2A C7A C8A C5A 2.9(12) . . . . ?
N2A C7A C8A S2A 178.9(9) . . . . ?
N2A C15A C16A C17A 72.4(14) . . . . ?
N2A C15A C26A C25A -156.1(10) . . . . ?
N3A C12A C13A C14A 179.4(10) . . . . ?
O1A C2A N1A C3A -177.7(13) . . . . ?
O1A C2A N1A C9A 11.2(18) . . . . ?
O2A C3A C4A C1A 175.5(13) . . . . ?
O2A C3A C4A C34A 59.8(16) . . . . ?
O2A C3A C4A S2A -55.2(17) . . . . ?
O2A C3A N1A C2A 178.2(13) . . . . ?
O2A C3A N1A C9A -10.9(19) . . . . ?
O3A C6A N2A C7A 178.6(13) . . . . ?
O3A C6A N2A C15A -1(2) . . . . ?
O4A C7A C8A C5A -173.3(12) . . . . ?
O4A C7A C8A S2A 2.7(18) . . . . ?
O4A C7A N2A C6A 176.1(11) . . . . ?
O4A C7A N2A C15A -4.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_43h_16db129_dabna_43h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006415'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.26(C26 H27 N3 O6 S2), 0.26(C14 H10), 0.74(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5585(13)
_cell_length_b                   7.3699(4)
_cell_length_c                   20.7921(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.284(4)
_cell_angle_gamma                90
_cell_volume                     3442.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3146
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1954
_diffrn_reflns_av_unetI/netI     0.1622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.813
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3040
_reflns_number_total             6049
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.0824
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+3.8848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=Uiso(C6)=Uiso(C7)=Uiso(C8)=
 Uiso(C9)=Uiso(C10)=Uiso(C11)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=Uiso(C16)=
 Uiso(C17)=Uiso(C18)=Uiso(C19)=Uiso(C20)=Uiso(C21)=Uiso(C22)=Uiso(C23)=
 Uiso(C24)=Uiso(C25)=Uiso(C26)=Uiso(N1)=Uiso(N2)=Uiso(N3)=Uiso(O1)=Uiso(O2)=
 Uiso(O3)=Uiso(O4)=Uiso(O5)=Uiso(O6)=Uiso(S1)=Uiso(S2)=Uiso(C27)=Uiso(C28)=
 Uiso(C29)=Uiso(C30)=Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=
 Uiso(C36)=Uiso(C37)=Uiso(C38)=Uiso(C39)=Uiso(C40)=FVAR(2)
3.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
3.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1798(4) 0.4041(9) 0.5736(3) 0.0410(13) Uiso 0.260(4) 1 d . . P A 1
C2 C 0.1262(4) 0.3929(10) 0.5265(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C3 C 0.2055(4) 0.4856(11) 0.4719(3) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C4 C 0.2259(4) 0.4585(9) 0.5424(3) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C5 C 0.2455(4) 0.4075(10) 0.6825(3) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C6 C 0.2643(5) 0.3924(12) 0.7544(3) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C7 C 0.3425(4) 0.4954(11) 0.7024(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C8 C 0.2915(4) 0.4639(10) 0.6526(3) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C9 C 0.1083(4) 0.4277(10) 0.4051(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C10 C 0.0483(4) 0.4642(11) 0.4041(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H10 H 0.031506 0.495849 0.442856 0.049 Uiso 0.260(4) 1 calc R . P A 1
C11 C 0.0129(4) 0.4544(12) 0.3464(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H11 H -0.028628 0.478206 0.345013 0.049 Uiso 0.260(4) 1 calc R . P A 1
C12 C 0.0385(5) 0.4095(12) 0.2904(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C13 C 0.0978(5) 0.3730(14) 0.2905(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H13 H 0.114506 0.342511 0.251620 0.049 Uiso 0.260(4) 1 calc R . P A 1
C14 C 0.1332(5) 0.3815(13) 0.3485(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H14 H 0.174503 0.355675 0.349612 0.049 Uiso 0.260(4) 1 calc R . P A 1
C15 C 0.3604(5) 0.4549(13) 0.8248(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H15 H 0.393756 0.540925 0.819032 0.049 Uiso 0.260(4) 1 calc R . P A 1
C16 C 0.3879(6) 0.2724(13) 0.8410(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H16C H 0.356374 0.178786 0.835025 0.049 Uiso 0.260(4) 1 calc R . P A 1
H16D H 0.403177 0.272037 0.887167 0.049 Uiso 0.260(4) 1 calc R . P A 1
C17 C 0.4387(5) 0.2196(15) 0.8006(5) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H17C H 0.451846 0.095099 0.812704 0.049 Uiso 0.260(4) 1 calc R . P A 1
H17D H 0.423082 0.217161 0.754507 0.049 Uiso 0.260(4) 1 calc R . P A 1
C18 C 0.4922(5) 0.3434(19) 0.8078(5) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H18C H 0.479390 0.467058 0.794062 0.049 Uiso 0.260(4) 1 calc R . P A 1
H18D H 0.521218 0.301410 0.778018 0.049 Uiso 0.260(4) 1 calc R . P A 1
C19 C 0.5241(5) 0.3545(19) 0.8764(6) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H19C H 0.493772 0.354917 0.907980 0.049 Uiso 0.260(4) 1 calc R . P A 1
H19D H 0.548899 0.244620 0.884549 0.049 Uiso 0.260(4) 1 calc R . P A 1
C20 C 0.5630(5) 0.520(2) 0.8876(6) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H20C H 0.587842 0.532981 0.850991 0.049 Uiso 0.260(4) 1 calc R . P A 1
H20D H 0.590098 0.501556 0.927251 0.049 Uiso 0.260(4) 1 calc R . P A 1
C21 C 0.5285(6) 0.6943(19) 0.8944(5) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H21C H 0.495544 0.700171 0.859476 0.049 Uiso 0.260(4) 1 calc R . P A 1
H21D H 0.555112 0.798846 0.889016 0.049 Uiso 0.260(4) 1 calc R . P A 1
C22 C 0.5027(6) 0.7097(17) 0.9597(5) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H22C H 0.489803 0.587480 0.972467 0.049 Uiso 0.260(4) 1 calc R . P A 1
H22D H 0.534814 0.749369 0.992296 0.049 Uiso 0.260(4) 1 calc R . P A 1
C23 C 0.4504(7) 0.8391(17) 0.9620(5) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H23C H 0.439784 0.846413 1.007110 0.049 Uiso 0.260(4) 1 calc R . P A 1
H23D H 0.463048 0.961600 0.949386 0.049 Uiso 0.260(4) 1 calc R . P A 1
C24 C 0.3954(6) 0.7858(16) 0.9188(5) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H24C H 0.364878 0.881583 0.921187 0.049 Uiso 0.260(4) 1 calc R . P A 1
H24D H 0.405769 0.780364 0.873624 0.049 Uiso 0.260(4) 1 calc R . P A 1
C25 C 0.3688(6) 0.6064(17) 0.9357(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H25C H 0.346497 0.622565 0.974202 0.049 Uiso 0.260(4) 1 calc R . P A 1
H25D H 0.401293 0.518749 0.947098 0.049 Uiso 0.260(4) 1 calc R . P A 1
C26 C 0.3270(5) 0.5283(16) 0.8808(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H26C H 0.298851 0.623984 0.864023 0.049 Uiso 0.260(4) 1 calc R . P A 1
H26D H 0.303402 0.428839 0.897833 0.049 Uiso 0.260(4) 1 calc R . P A 1
N1 N 0.1452(4) 0.4378(9) 0.4652(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
N2 N 0.3227(4) 0.4476(11) 0.7625(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
N3 N 0.0011(5) 0.4039(14) 0.2285(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
O1 O 0.0777(4) 0.3445(14) 0.5381(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
O2 O 0.2356(4) 0.5287(16) 0.4294(3) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
O3 O 0.2340(5) 0.3401(17) 0.7957(3) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
O4 O 0.3909(4) 0.5505(15) 0.6935(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
O5 O -0.0527(5) 0.4069(14) 0.2297(5) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
O6 O 0.0254(6) 0.3952(17) 0.1780(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
S1 S 0.1731(4) 0.3522(13) 0.6541(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
S2 S 0.2990(4) 0.4956(13) 0.5692(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C27 C 0.1275(4) 0.8319(14) 0.6134(4) 0.0410(13) Uiso 0.260(4) 1 d . . P A 1
H27 H 0.090235 0.793280 0.626331 0.049 Uiso 0.260(4) 1 calc R . P A 1
C28 C 0.1314(4) 0.8761(11) 0.5495(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C29 C 0.0815(4) 0.8698(16) 0.5020(5) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H29 H 0.043836 0.833337 0.514506 0.049 Uiso 0.260(4) 1 calc R . P A 1
C30 C 0.0866(5) 0.9145(17) 0.4394(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H30 H 0.052532 0.911299 0.408852 0.049 Uiso 0.260(4) 1 calc R . P A 1
C31 C 0.1415(6) 0.9651(16) 0.4199(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H31 H 0.144887 0.992336 0.375715 0.049 Uiso 0.260(4) 1 calc R . P A 1
C32 C 0.1898(5) 0.9761(15) 0.4624(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H32 H 0.226559 1.013635 0.447747 0.049 Uiso 0.260(4) 1 calc R . P A 1
C33 C 0.1875(4) 0.9331(10) 0.5290(3) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C34 C 0.2359(3) 0.9449(13) 0.5755(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H34 H 0.273174 0.983789 0.562474 0.049 Uiso 0.260(4) 1 calc R . P A 1
C35 C 0.2321(4) 0.9023(11) 0.6396(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C36 C 0.2815(4) 0.9160(16) 0.6874(5) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H36 H 0.319077 0.953152 0.674812 0.049 Uiso 0.260(4) 1 calc R . P A 1
C37 C 0.2763(6) 0.8774(17) 0.7501(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H37 H 0.309931 0.888073 0.780887 0.049 Uiso 0.260(4) 1 calc R . P A 1
C38 C 0.2211(6) 0.8214(17) 0.7703(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H38 H 0.217349 0.799803 0.814808 0.049 Uiso 0.260(4) 1 calc R . P A 1
C39 C 0.1735(6) 0.7983(17) 0.7262(4) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
H39 H 0.137473 0.752012 0.740071 0.049 Uiso 0.260(4) 1 calc R . P A 1
C40 C 0.1760(4) 0.8417(12) 0.6595(3) 0.0410(13) Uiso 0.260(4) 1 d G . P A 1
C1A C 0.1683(3) 0.4993(9) 0.5835(3) 0.0391(18) Uani 0.740(4) 1 d . . P A 2
C2A C 0.1237(3) 0.4248(8) 0.5311(3) 0.0309(16) Uani 0.740(4) 1 d . . P A 2
C3A C 0.2052(3) 0.5147(8) 0.4779(3) 0.0307(16) Uani 0.740(4) 1 d . . P A 2
C4A C 0.2225(3) 0.5596(10) 0.5479(3) 0.0405(18) Uani 0.740(4) 1 d . . P A 2
C5A C 0.2468(3) 0.3775(7) 0.6811(3) 0.0291(15) Uani 0.740(4) 1 d . . P A 2
C6A C 0.2638(3) 0.3718(8) 0.7521(3) 0.0339(17) Uani 0.740(4) 1 d . . P A 2
C7A C 0.3426(3) 0.4778(8) 0.7015(3) 0.0282(15) Uani 0.740(4) 1 d . . P A 2
C8A C 0.2929(3) 0.4331(8) 0.6516(3) 0.0303(16) Uani 0.740(4) 1 d . . P A 2
C9A C 0.1097(3) 0.4427(7) 0.4110(3) 0.0216(14) Uani 0.740(4) 1 d . . P A 2
C10A C 0.0518(3) 0.5050(7) 0.4067(3) 0.0267(15) Uani 0.740(4) 1 d . . P A 2
H10A H 0.035174 0.548095 0.444151 0.032 Uiso 0.740(4) 1 calc R . P A 2
C11A C 0.0180(3) 0.5047(7) 0.3480(3) 0.0275(15) Uani 0.740(4) 1 d . . P A 2
H11A H -0.022150 0.545076 0.344508 0.033 Uiso 0.740(4) 1 calc R . P A 2
C12A C 0.0440(3) 0.4443(8) 0.2945(3) 0.0314(16) Uani 0.740(4) 1 d . . P A 2
C13A C 0.1017(3) 0.3799(10) 0.2988(3) 0.0404(18) Uani 0.740(4) 1 d . . P A 2
H13A H 0.118242 0.336727 0.261261 0.048 Uiso 0.740(4) 1 calc R . P A 2
C14A C 0.1350(3) 0.3785(9) 0.3573(3) 0.0328(16) Uani 0.740(4) 1 d . . P A 2
H14A H 0.174713 0.334210 0.360952 0.039 Uiso 0.740(4) 1 calc R . P A 2
C15A C 0.3590(3) 0.4547(8) 0.8228(3) 0.0299(15) Uani 0.740(4) 1 d . . P A 2
H15A H 0.391632 0.541999 0.815503 0.036 Uiso 0.740(4) 1 calc R . P A 2
C16A C 0.3882(4) 0.2740(9) 0.8435(3) 0.048(2) Uani 0.740(4) 1 d . . P A 2
H16A H 0.403663 0.283156 0.889536 0.057 Uiso 0.740(4) 1 calc R . P A 2
H16B H 0.357240 0.178286 0.840152 0.057 Uiso 0.740(4) 1 calc R . P A 2
C17A C 0.4389(5) 0.2149(11) 0.8045(3) 0.068(3) Uani 0.740(4) 1 d . . P A 2
H17A H 0.454097 0.096390 0.821360 0.081 Uiso 0.740(4) 1 calc R . P A 2
H17B H 0.422665 0.196225 0.759152 0.081 Uiso 0.740(4) 1 calc R . P A 2
C18A C 0.4908(4) 0.3454(14) 0.8052(3) 0.062(2) Uani 0.740(4) 1 d . . P A 2
H18A H 0.475474 0.464073 0.788742 0.074 Uiso 0.740(4) 1 calc R . P A 2
H18B H 0.518551 0.299953 0.774670 0.074 Uiso 0.740(4) 1 calc R . P A 2
C19A C 0.5267(4) 0.3768(12) 0.8716(3) 0.065(3) Uani 0.740(4) 1 d . . P A 2
H19A H 0.498716 0.372530 0.905619 0.078 Uiso 0.740(4) 1 calc R . P A 2
H19B H 0.555183 0.275498 0.879755 0.078 Uiso 0.740(4) 1 calc R . P A 2
C20A C 0.5615(4) 0.5570(14) 0.8782(3) 0.069(3) Uani 0.740(4) 1 d . . P A 2
H20A H 0.589619 0.551828 0.917570 0.083 Uiso 0.740(4) 1 calc R . P A 2
H20B H 0.585130 0.570287 0.840661 0.083 Uiso 0.740(4) 1 calc R . P A 2
C21A C 0.5224(3) 0.7206(11) 0.8819(3) 0.048(2) Uani 0.740(4) 1 d . . P A 2
H21A H 0.488657 0.711267 0.848129 0.058 Uiso 0.740(4) 1 calc R . P A 2
H21B H 0.545557 0.830277 0.872720 0.058 Uiso 0.740(4) 1 calc R . P A 2
C22A C 0.4983(3) 0.7428(9) 0.9468(3) 0.0379(18) Uani 0.740(4) 1 d . . P A 2
H22A H 0.530789 0.787503 0.978001 0.045 Uiso 0.740(4) 1 calc R . P A 2
H22B H 0.486291 0.621929 0.961776 0.045 Uiso 0.740(4) 1 calc R . P A 2
C23A C 0.4459(3) 0.8700(8) 0.9481(3) 0.0405(19) Uani 0.740(4) 1 d . . P A 2
H23A H 0.457670 0.991106 0.933105 0.049 Uiso 0.740(4) 1 calc R . P A 2
H23B H 0.436107 0.882911 0.993329 0.049 Uiso 0.740(4) 1 calc R . P A 2
C24A C 0.3901(3) 0.8093(8) 0.9068(3) 0.0374(17) Uani 0.740(4) 1 d . . P A 2
H24A H 0.399684 0.798361 0.861444 0.045 Uiso 0.740(4) 1 calc R . P A 2
H24B H 0.359289 0.904287 0.908323 0.045 Uiso 0.740(4) 1 calc R . P A 2
C25A C 0.3646(3) 0.6294(9) 0.9276(3) 0.0358(18) Uani 0.740(4) 1 d . . P A 2
H25A H 0.342279 0.650872 0.965727 0.043 Uiso 0.740(4) 1 calc R . P A 2
H25B H 0.397873 0.546084 0.940929 0.043 Uiso 0.740(4) 1 calc R . P A 2
C26A C 0.3230(3) 0.5365(10) 0.8749(3) 0.0400(17) Uani 0.740(4) 1 d . . P A 2
H26A H 0.294265 0.626181 0.854973 0.048 Uiso 0.740(4) 1 calc R . P A 2
H26B H 0.300265 0.439380 0.894510 0.048 Uiso 0.740(4) 1 calc R . P A 2
C27A C 0.1396(3) 0.6833(9) 0.6125(3) 0.0425(18) Uani 0.740(4) 1 d . . P A 2
H27A H 0.104008 0.654393 0.635979 0.051 Uiso 0.740(4) 1 calc R . P A 2
C28A C 0.1231(3) 0.8036(9) 0.5544(3) 0.0401(18) Uani 0.740(4) 1 d . . P A 2
C29A C 0.0662(3) 0.8363(9) 0.5272(3) 0.0446(19) Uani 0.740(4) 1 d . . P A 2
H29A H 0.032810 0.802174 0.549151 0.054 Uiso 0.740(4) 1 calc R . P A 2
C30A C 0.0583(3) 0.9200(9) 0.4670(3) 0.052(2) Uani 0.740(4) 1 d . . P A 2
H30A H 0.019181 0.943166 0.447731 0.062 Uiso 0.740(4) 1 calc R . P A 2
C31A C 0.1076(4) 0.9705(9) 0.4348(3) 0.051(2) Uani 0.740(4) 1 d . . P A 2
H31A H 0.101860 1.025312 0.393316 0.061 Uiso 0.740(4) 1 calc R . P A 2
C32A C 0.1634(3) 0.9413(9) 0.4624(3) 0.0450(19) Uani 0.740(4) 1 d . . P A 2
H32A H 0.196954 0.977861 0.441170 0.054 Uiso 0.740(4) 1 calc R . P A 2
C33A C 0.1709(3) 0.8569(8) 0.5225(3) 0.0392(17) Uani 0.740(4) 1 d . . P A 2
C34A C 0.2295(3) 0.7798(9) 0.5526(3) 0.045(2) Uani 0.740(4) 1 d . . P A 2
H34A H 0.264051 0.824053 0.530129 0.054 Uiso 0.740(4) 1 calc R . P A 2
C35A C 0.2363(3) 0.8261(9) 0.6236(3) 0.0438(18) Uani 0.740(4) 1 d . . P A 2
C36A C 0.2866(3) 0.8984(8) 0.6570(3) 0.0442(19) Uani 0.740(4) 1 d . . P A 2
H36A H 0.320170 0.931318 0.635107 0.053 Uiso 0.740(4) 1 calc R . P A 2
C37A C 0.2870(3) 0.9217(9) 0.7234(3) 0.0447(19) Uani 0.740(4) 1 d . . P A 2
H37A H 0.321122 0.973068 0.746739 0.054 Uiso 0.740(4) 1 calc R . P A 2
C38A C 0.2393(3) 0.8725(9) 0.7561(3) 0.0435(19) Uani 0.740(4) 1 d . . P A 2
H38A H 0.240641 0.890380 0.801441 0.052 Uiso 0.740(4) 1 calc R . P A 2
C39A C 0.1883(3) 0.7953(10) 0.7222(3) 0.046(2) Uani 0.740(4) 1 d . . P A 2
H39A H 0.155258 0.758560 0.744334 0.055 Uiso 0.740(4) 1 calc R . P A 2
C40A C 0.1876(3) 0.7746(9) 0.6562(3) 0.044(2) Uani 0.740(4) 1 d . . P A 2
N1A N 0.1463(2) 0.4524(6) 0.4711(2) 0.0221(11) Uani 0.740(4) 1 d . . P A 2
N2A N 0.3224(2) 0.4332(7) 0.7608(2) 0.0291(13) Uani 0.740(4) 1 d . . P A 2
N3A N 0.0078(4) 0.4510(8) 0.2322(3) 0.0517(17) Uani 0.740(4) 1 d . . P A 2
O1A O 0.0753(2) 0.3662(6) 0.5395(2) 0.0342(12) Uani 0.740(4) 1 d . . P A 2
O2A O 0.2357(2) 0.5413(8) 0.43493(19) 0.0407(12) Uani 0.740(4) 1 d . . P A 2
O3A O 0.2333(3) 0.3234(8) 0.7935(2) 0.0488(14) Uani 0.740(4) 1 d . . P A 2
O4A O 0.3910(2) 0.5415(8) 0.6938(2) 0.0388(12) Uani 0.740(4) 1 d . . P A 2
O5A O -0.0456(3) 0.4727(8) 0.2314(3) 0.0722(19) Uani 0.740(4) 1 d . . P A 2
O6A O 0.0345(3) 0.4383(10) 0.1839(3) 0.088(2) Uani 0.740(4) 1 d . . P A 2
S1A S 0.17640(14) 0.3211(4) 0.64560(12) 0.0351(7) Uani 0.740(4) 1 d . . P A 2
S2A S 0.29609(13) 0.4590(5) 0.56948(12) 0.0398(8) Uani 0.740(4) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4864 . ?
C1 C4 1.3364 . ?
C1 S1 1.7373 . ?
C2 N1 1.4196 . ?
C2 O1 1.1957 . ?
C3 C4 1.5088 . ?
C3 N1 1.4005 . ?
C3 O2 1.2053 . ?
C4 S2 1.7132 . ?
C5 C6 1.5196 . ?
C5 C8 1.3251 . ?
C5 S1 1.7333 . ?
C6 N2 1.3762 . ?
C6 O3 1.2085 . ?
C7 C8 1.4944 . ?
C7 N2 1.4102 . ?
C7 O4 1.1952 . ?
C8 S2 1.7725 . ?
C9 C10 1.3776 . ?
C9 C14 1.3919 . ?
C9 N1 1.4394 . ?
C10 H10 0.9500 . ?
C10 C11 1.3826 . ?
C11 H11 0.9500 . ?
C11 C12 1.3863 . ?
C12 C13 1.3642 . ?
C12 N3 1.4747 . ?
C13 H13 0.9500 . ?
C13 C14 1.3831 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5055 . ?
C15 C26 1.5416 . ?
C15 N2 1.4832 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5332 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5098 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5401 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5089 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5152 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.5309 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.5207 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5152 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5068 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5257 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2168 . ?
N3 O6 1.2283 . ?
C27 H27 0.9500 . ?
C27 C28 1.3783 . ?
C27 C40 1.3884 . ?
C28 C29 1.4278 . ?
C28 C33 1.4346 . ?
C29 H29 0.9500 . ?
C29 C30 1.3584 . ?
C30 H30 0.9500 . ?
C30 C31 1.3897 . ?
C31 H31 0.9500 . ?
C31 C32 1.3407 . ?
C32 H32 0.9500 . ?
C32 C33 1.4266 . ?
C33 C34 1.3934 . ?
C34 H34 0.9500 . ?
C34 C35 1.3816 . ?
C35 C36 1.4278 . ?
C35 C40 1.4372 . ?
C36 H36 0.9500 . ?
C36 C37 1.3502 . ?
C37 H37 0.9500 . ?
C37 C38 1.4101 . ?
C38 H38 0.9500 . ?
C38 C39 1.3582 . ?
C39 H39 0.9500 . ?
C39 C40 1.4300 . ?
C1A C2A 1.517(8) . ?
C1A C4A 1.551(7) . ?
C1A C27A 1.642(9) . ?
C1A S1A 1.838(6) . ?
C2A N1A 1.403(6) . ?
C2A O1A 1.203(6) . ?
C3A C4A 1.507(7) . ?
C3A N1A 1.401(6) . ?
C3A O2A 1.193(6) . ?
C4A C34A 1.633(9) . ?
C4A S2A 1.836(7) . ?
C5A C6A 1.491(7) . ?
C5A C8A 1.321(7) . ?
C5A S1A 1.738(6) . ?
C6A N2A 1.394(7) . ?
C6A O3A 1.204(6) . ?
C7A C8A 1.491(7) . ?
C7A N2A 1.393(6) . ?
C7A O4A 1.214(6) . ?
C8A S2A 1.727(5) . ?
C9A C10A 1.380(7) . ?
C9A C14A 1.383(6) . ?
C9A N1A 1.435(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.377(7) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.378(7) . ?
C12A C13A 1.381(8) . ?
C12A N3A 1.467(7) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.370(7) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.531(7) . ?
C15A C26A 1.536(7) . ?
C15A N2A 1.472(6) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.526(8) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.514(9) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.552(9) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.542(9) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.500(9) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.509(7) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.511(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.522(7) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.524(7) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.535(7) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.517(8) . ?
C27A C40A 1.508(8) . ?
C28A C29A 1.376(8) . ?
C28A C33A 1.373(8) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.391(8) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.402(9) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.351(9) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.392(8) . ?
C33A C34A 1.519(8) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.509(8) . ?
C35A C36A 1.382(8) . ?
C35A C40A 1.394(8) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.390(8) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.373(8) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.413(9) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.379(7) . ?
N3A O5A 1.214(7) . ?
N3A O6A 1.221(6) . ?

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
C2 C1 S1 118.9 . . ?
C4 C1 C2 108.6 . . ?
C4 C1 S1 132.5 . . ?
N1 C2 C1 106.5 . . ?
O1 C2 C1 126.0 . . ?
O1 C2 N1 127.3 . . ?
N1 C3 C4 105.7 . . ?
O2 C3 C4 127.2 . . ?
O2 C3 N1 127.0 . . ?
C1 C4 C3 109.3 . . ?
C1 C4 S2 131.2 . . ?
C3 C4 S2 119.6 . . ?
C6 C5 S1 119.1 . . ?
C8 C5 C6 109.0 . . ?
C8 C5 S1 131.9 . . ?
N2 C6 C5 106.1 . . ?
O3 C6 C5 126.8 . . ?
O3 C6 N2 127.2 . . ?
N2 C7 C8 106.8 . . ?
O4 C7 C8 127.0 . . ?
O4 C7 N2 126.1 . . ?
C5 C8 C7 108.0 . . ?
C5 C8 S2 130.6 . . ?
C7 C8 S2 121.4 . . ?
C10 C9 C14 120.5 . . ?
C10 C9 N1 119.3 . . ?
C14 C9 N1 120.1 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 N3 119.3 . . ?
C13 C12 C11 122.1 . . ?
C13 C12 N3 118.6 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6 . . ?
C14 C13 H13 120.7 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 H15 107.1 . . ?
C16 C15 C26 111.4 . . ?
C26 C15 H15 107.1 . . ?
N2 C15 H15 107.1 . . ?
N2 C15 C16 110.7 . . ?
N2 C15 C26 113.0 . . ?
C15 C16 H16C 108.6 . . ?
C15 C16 H16D 108.6 . . ?
C15 C16 C17 114.7 . . ?
H16C C16 H16D 107.6 . . ?
C17 C16 H16C 108.6 . . ?
C17 C16 H16D 108.6 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.1 . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.5 . . ?
C17 C18 H18D 108.5 . . ?
C17 C18 C19 115.1 . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.5 . . ?
C19 C18 H18D 108.5 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 C18 113.6 . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 113.7 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 H20C 108.8 . . ?
C21 C20 H20D 108.8 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
C20 C21 C22 112.7 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.4 . . ?
C21 C22 H22D 108.4 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 C21 115.7 . . ?
C23 C22 H22C 108.4 . . ?
C23 C22 H22D 108.4 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.5 . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24C 108.7 . . ?
C23 C24 H24D 108.7 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 C23 114.3 . . ?
C25 C24 H24C 108.7 . . ?
C25 C24 H24D 108.7 . . ?
C24 C25 H25C 109.0 . . ?
C24 C25 H25D 109.0 . . ?
C24 C25 C26 112.8 . . ?
H25C C25 H25D 107.8 . . ?
C26 C25 H25C 109.0 . . ?
C26 C25 H25D 109.0 . . ?
C15 C26 H26C 109.0 . . ?
C15 C26 H26D 109.0 . . ?
C25 C26 C15 112.7 . . ?
C25 C26 H26C 109.0 . . ?
C25 C26 H26D 109.0 . . ?
H26C C26 H26D 107.8 . . ?
C2 N1 C9 124.8 . . ?
C3 N1 C2 109.8 . . ?
C3 N1 C9 125.3 . . ?
C6 N2 C7 110.0 . . ?
C6 N2 C15 125.7 . . ?
C7 N2 C15 124.3 . . ?
O5 N3 C12 118.2 . . ?
O5 N3 O6 123.0 . . ?
O6 N3 C12 118.8 . . ?
C5 S1 C1 96.5 . . ?
C4 S2 C8 96.9 . . ?
C28 C27 H27 118.7 . . ?
C28 C27 C40 122.5 . . ?
C40 C27 H27 118.7 . . ?
C27 C28 C29 122.9 . . ?
C27 C28 C33 119.4 . . ?
C29 C28 C33 117.7 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.7 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C28 117.8 . . ?
C34 C33 C28 118.0 . . ?
C34 C33 C32 124.2 . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 122.8 . . ?
C34 C35 C40 118.9 . . ?
C36 C35 C40 118.3 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.9 . . ?
C40 C39 H39 119.1 . . ?
C27 C40 C35 118.4 . . ?
C27 C40 C39 124.0 . . ?
C39 C40 C35 117.5 . . ?
C2A C1A C4A 105.0(4) . . ?
C2A C1A C27A 107.7(5) . . ?
C2A C1A S1A 105.2(4) . . ?
C4A C1A C27A 107.1(5) . . ?
C4A C1A S1A 120.6(4) . . ?
C27A C1A S1A 110.4(4) . . ?
N1A C2A C1A 108.4(5) . . ?
O1A C2A C1A 125.2(5) . . ?
O1A C2A N1A 126.1(5) . . ?
N1A C3A C4A 109.1(4) . . ?
O2A C3A C4A 124.8(5) . . ?
O2A C3A N1A 125.8(5) . . ?
C1A C4A C34A 109.4(5) . . ?
C1A C4A S2A 120.1(4) . . ?
C3A C4A C1A 104.7(5) . . ?
C3A C4A C34A 107.0(5) . . ?
C3A C4A S2A 107.2(4) . . ?
C34A C4A S2A 107.8(4) . . ?
C6A C5A S1A 123.8(4) . . ?
C8A C5A C6A 109.0(5) . . ?
C8A C5A S1A 127.2(4) . . ?
N2A C6A C5A 105.9(5) . . ?
O3A C6A C5A 127.0(6) . . ?
O3A C6A N2A 127.0(5) . . ?
N2A C7A C8A 106.1(5) . . ?
O4A C7A C8A 128.6(5) . . ?
O4A C7A N2A 125.3(5) . . ?
C5A C8A C7A 108.7(5) . . ?
C5A C8A S2A 126.9(5) . . ?
C7A C8A S2A 124.4(4) . . ?
C10A C9A C14A 121.3(5) . . ?
C10A C9A N1A 120.3(4) . . ?
C14A C9A N1A 118.2(5) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0(5) . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.9 . . ?
C10A C11A C12A 118.3(5) . . ?
C12A C11A H11A 120.9 . . ?
C11A C12A C13A 121.9(5) . . ?
C11A C12A N3A 117.3(6) . . ?
C13A C12A N3A 120.8(6) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A C12A 119.7(5) . . ?
C14A C13A H13A 120.1 . . ?
C9A C14A H14A 120.6 . . ?
C13A C14A C9A 118.7(6) . . ?
C13A C14A H14A 120.6 . . ?
C16A C15A H15A 107.4 . . ?
C16A C15A C26A 112.6(4) . . ?
C26A C15A H15A 107.4 . . ?
N2A C15A H15A 107.4 . . ?
N2A C15A C16A 110.2(4) . . ?
N2A C15A C26A 111.8(5) . . ?
C15A C16A H16A 108.5 . . ?
C15A C16A H16B 108.5 . . ?
H16A C16A H16B 107.5 . . ?
C17A C16A C15A 115.0(5) . . ?
C17A C16A H16A 108.5 . . ?
C17A C16A H16B 108.5 . . ?
C16A C17A H17A 108.4 . . ?
C16A C17A H17B 108.4 . . ?
H17A C17A H17B 107.5 . . ?
C18A C17A C16A 115.5(6) . . ?
C18A C17A H17A 108.4 . . ?
C18A C17A H17B 108.4 . . ?
C17A C18A H18A 108.2 . . ?
C17A C18A H18B 108.2 . . ?
C17A C18A C19A 116.2(6) . . ?
H18A C18A H18B 107.4 . . ?
C19A C18A H18A 108.2 . . ?
C19A C18A H18B 108.2 . . ?
C18A C19A H19A 108.5 . . ?
C18A C19A H19B 108.5 . . ?
H19A C19A H19B 107.5 . . ?
C20A C19A C18A 115.2(6) . . ?
C20A C19A H19A 108.5 . . ?
C20A C19A H19B 108.5 . . ?
C19A C20A H20A 108.8 . . ?
C19A C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A C19A 113.6(6) . . ?
C21A C20A H20A 108.8 . . ?
C21A C20A H20B 108.8 . . ?
C20A C21A H21A 108.9 . . ?
C20A C21A H21B 108.9 . . ?
C20A C21A C22A 113.3(5) . . ?
H21A C21A H21B 107.7 . . ?
C22A C21A H21A 108.9 . . ?
C22A C21A H21B 108.9 . . ?
C21A C22A H22A 108.4 . . ?
C21A C22A H22B 108.4 . . ?
C21A C22A C23A 115.5(5) . . ?
H22A C22A H22B 107.5 . . ?
C23A C22A H22A 108.4 . . ?
C23A C22A H22B 108.4 . . ?
C22A C23A H23A 108.6 . . ?
C22A C23A H23B 108.6 . . ?
C22A C23A C24A 114.5(5) . . ?
H23A C23A H23B 107.6 . . ?
C24A C23A H23A 108.6 . . ?
C24A C23A H23B 108.6 . . ?
C23A C24A H24A 108.7 . . ?
C23A C24A H24B 108.7 . . ?
C23A C24A C25A 114.2(5) . . ?
H24A C24A H24B 107.6 . . ?
C25A C24A H24A 108.7 . . ?
C25A C24A H24B 108.7 . . ?
C24A C25A H25A 108.7 . . ?
C24A C25A H25B 108.7 . . ?
C24A C25A C26A 114.1(4) . . ?
H25A C25A H25B 107.6 . . ?
C26A C25A H25A 108.7 . . ?
C26A C25A H25B 108.7 . . ?
C15A C26A H26A 109.5 . . ?
C15A C26A H26B 109.5 . . ?
C25A C26A C15A 110.6(5) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 108.1 . . ?
C1A C27A H27A 111.4 . . ?
C28A C27A C1A 105.4(4) . . ?
C28A C27A H27A 111.4 . . ?
C40A C27A C1A 107.7(5) . . ?
C40A C27A H27A 111.4 . . ?
C40A C27A C28A 109.2(5) . . ?
C29A C28A C27A 125.4(6) . . ?
C33A C28A C27A 113.9(6) . . ?
C33A C28A C29A 119.8(6) . . ?
C28A C29A H29A 120.5 . . ?
C28A C29A C30A 119.0(6) . . ?
C30A C29A H29A 120.5 . . ?
C29A C30A H30A 119.8 . . ?
C29A C30A C31A 120.4(7) . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2(7) . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A H32A 120.5 . . ?
C31A C32A C33A 119.0(6) . . ?
C33A C32A H32A 120.5 . . ?
C28A C33A C32A 121.6(6) . . ?
C28A C33A C34A 112.7(6) . . ?
C32A C33A C34A 124.5(6) . . ?
C4A C34A H34A 111.8 . . ?
C33A C34A C4A 105.7(5) . . ?
C33A C34A H34A 111.8 . . ?
C35A C34A C4A 106.5(5) . . ?
C35A C34A C33A 108.9(5) . . ?
C35A C34A H34A 111.8 . . ?
C36A C35A C34A 125.6(6) . . ?
C36A C35A C40A 120.5(6) . . ?
C40A C35A C34A 113.6(6) . . ?
C35A C36A H36A 120.8 . . ?
C35A C36A C37A 118.4(6) . . ?
C37A C36A H36A 120.8 . . ?
C36A C37A H37A 119.2 . . ?
C38A C37A C36A 121.7(7) . . ?
C38A C37A H37A 119.2 . . ?
C37A C38A H38A 120.0 . . ?
C37A C38A C39A 120.0(6) . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.9 . . ?
C40A C39A C38A 118.3(6) . . ?
C40A C39A H39A 120.9 . . ?
C35A C40A C27A 112.5(5) . . ?
C39A C40A C27A 126.2(6) . . ?
C39A C40A C35A 121.1(6) . . ?
C2A N1A C9A 122.7(5) . . ?
C3A N1A C2A 112.1(4) . . ?
C3A N1A C9A 124.6(4) . . ?
C6A N2A C15A 126.6(4) . . ?
C7A N2A C6A 110.2(5) . . ?
C7A N2A C15A 123.2(5) . . ?
O5A N3A C12A 119.1(6) . . ?
O5A N3A O6A 124.2(6) . . ?
O6A N3A C12A 116.6(6) . . ?
C5A S1A C1A 98.9(3) . . ?
C8A S2A C4A 99.6(3) . . ?

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
C1 C2 N1 C3 -3.3 . . . . ?
C1 C2 N1 C9 174.1 . . . . ?
C1 C4 S2 C8 -6.3 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.6 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 C2 O1 178.1 . . . . ?
C4 C1 S1 C5 3.4 . . . . ?
C4 C3 N1 C2 3.1 . . . . ?
C4 C3 N1 C9 -174.4 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 -179.6 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.8 . . . . ?
C6 C5 C8 S2 176.1 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 N2 1.3 . . . . ?
C8 C5 C6 O3 -177.8 . . . . ?
C8 C5 S1 C1 -2.3 . . . . ?
C8 C7 N2 C6 -0.9 . . . . ?
C8 C7 N2 C15 178.5 . . . . ?
C9 C10 C11 C12 -0.5 . . . . ?
C10 C9 C14 C13 0.4 . . . . ?
C10 C9 N1 C2 33.4 . . . . ?
C10 C9 N1 C3 -149.5 . . . . ?
C10 C11 C12 C13 0.5 . . . . ?
C10 C11 C12 N3 -178.3 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -12.9 . . . . ?
C11 C12 N3 O6 167.6 . . . . ?
C12 C13 C14 C9 -0.5 . . . . ?
C13 C12 N3 O5 168.2 . . . . ?
C13 C12 N3 O6 -11.3 . . . . ?
C14 C9 C10 C11 0.1 . . . . ?
C14 C9 N1 C2 -146.7 . . . . ?
C14 C9 N1 C3 30.5 . . . . ?
C15 C16 C17 C18 62.0 . . . . ?
C16 C15 C26 C25 77.6 . . . . ?
C16 C15 N2 C6 84.5 . . . . ?
C16 C15 N2 C7 -94.8 . . . . ?
C16 C17 C18 C19 61.4 . . . . ?
C17 C18 C19 C20 -160.6 . . . . ?
C18 C19 C20 C21 74.1 . . . . ?
C19 C20 C21 C22 74.7 . . . . ?
C20 C21 C22 C23 -158.6 . . . . ?
C21 C22 C23 C24 63.4 . . . . ?
C22 C23 C24 C25 62.3 . . . . ?
C23 C24 C25 C26 -161.8 . . . . ?
C24 C25 C26 C15 72.8 . . . . ?
C26 C15 C16 C17 -159.6 . . . . ?
C26 C15 N2 C6 -41.3 . . . . ?
C26 C15 N2 C7 139.4 . . . . ?
N1 C3 C4 C1 -1.6 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -179.9 . . . . ?
N1 C9 C14 C13 -179.5 . . . . ?
N2 C7 C8 C5 1.7 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 73.7 . . . . ?
N2 C15 C26 C25 -157.0 . . . . ?
N3 C12 C13 C14 178.8 . . . . ?
O1 C2 N1 C3 -179.2 . . . . ?
O1 C2 N1 C9 -1.7 . . . . ?
O2 C3 C4 C1 -177.6 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 1.5 . . . . ?
O3 C6 N2 C7 178.9 . . . . ?
O3 C6 N2 C15 -0.5 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.6 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 -1.5 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C6 O3 2.1 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.7 . . . . ?
C27 C28 C29 C30 179.8 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -1.3 . . . . ?
C28 C27 C40 C35 0.7 . . . . ?
C28 C27 C40 C39 179.5 . . . . ?
C28 C29 C30 C31 1.1 . . . . ?
C28 C33 C34 C35 0.7 . . . . ?
C29 C28 C33 C32 -1.2 . . . . ?
C29 C28 C33 C34 178.1 . . . . ?
C29 C30 C31 C32 -2.1 . . . . ?
C30 C31 C32 C33 1.3 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -178.9 . . . . ?
C32 C33 C34 C35 179.9 . . . . ?
C33 C28 C29 C30 0.5 . . . . ?
C33 C34 C35 C36 -179.4 . . . . ?
C33 C34 C35 C40 0.6 . . . . ?
C34 C35 C36 C37 178.5 . . . . ?
C34 C35 C40 C27 -1.3 . . . . ?
C34 C35 C40 C39 179.9 . . . . ?
C35 C36 C37 C38 0.2 . . . . ?
C36 C35 C40 C27 178.7 . . . . ?
C36 C35 C40 C39 -0.2 . . . . ?
C36 C37 C38 C39 2.9 . . . . ?
C37 C38 C39 C40 -4.6 . . . . ?
C38 C39 C40 C27 -175.6 . . . . ?
C38 C39 C40 C35 3.2 . . . . ?
C40 C27 C28 C29 -178.8 . . . . ?
C40 C27 C28 C33 0.5 . . . . ?
C40 C35 C36 C37 -1.5 . . . . ?
C1A C2A N1A C3A 8.4(6) . . . . ?
C1A C2A N1A C9A -163.1(5) . . . . ?
C1A C4A C34A C33A -58.2(6) . . . . ?
C1A C4A C34A C35A 57.6(6) . . . . ?
C1A C4A S2A C8A -35.4(5) . . . . ?
C1A C27A C28A C29A 106.7(7) . . . . ?
C1A C27A C28A C33A -62.8(6) . . . . ?
C1A C27A C40A C35A 61.1(7) . . . . ?
C1A C27A C40A C39A -113.7(7) . . . . ?
C2A C1A C4A C3A -0.3(7) . . . . ?
C2A C1A C4A C34A 114.0(5) . . . . ?
C2A C1A C4A S2A -120.6(5) . . . . ?
C2A C1A C27A C28A -54.0(6) . . . . ?
C2A C1A C27A C40A -170.5(5) . . . . ?
C2A C1A S1A C5A 156.0(4) . . . . ?
C3A C4A C34A C33A 54.7(6) . . . . ?
C3A C4A C34A C35A 170.5(5) . . . . ?
C3A C4A S2A C8A -154.5(4) . . . . ?
C4A C1A C2A N1A -4.7(6) . . . . ?
C4A C1A C2A O1A -179.0(6) . . . . ?
C4A C1A C27A C28A 58.5(6) . . . . ?
C4A C1A C27A C40A -58.0(6) . . . . ?
C4A C1A S1A C5A 37.7(5) . . . . ?
C4A C3A N1A C2A -8.7(7) . . . . ?
C4A C3A N1A C9A 162.7(5) . . . . ?
C4A C34A C35A C36A 114.1(7) . . . . ?
C4A C34A C35A C40A -60.6(7) . . . . ?
C5A C6A N2A C7A 0.6(6) . . . . ?
C5A C6A N2A C15A 179.1(5) . . . . ?
C5A C8A S2A C4A 41.0(6) . . . . ?
C6A C5A C8A C7A -3.1(6) . . . . ?
C6A C5A C8A S2A 178.9(4) . . . . ?
C6A C5A S1A C1A 140.0(5) . . . . ?
C7A C8A S2A C4A -136.7(5) . . . . ?
C8A C5A C6A N2A 1.6(6) . . . . ?
C8A C5A C6A O3A -178.1(6) . . . . ?
C8A C5A S1A C1A -39.1(6) . . . . ?
C8A C7A N2A C6A -2.4(6) . . . . ?
C8A C7A N2A C15A 179.1(5) . . . . ?
C9A C10A C11A C12A -1.2(8) . . . . ?
C10A C9A C14A C13A 1.0(8) . . . . ?
C10A C9A N1A C2A 36.3(7) . . . . ?
C10A C9A N1A C3A -134.1(5) . . . . ?
C10A C11A C12A C13A 2.0(8) . . . . ?
C10A C11A C12A N3A -178.0(5) . . . . ?
C11A C12A C13A C14A -1.3(9) . . . . ?
C11A C12A N3A O5A -14.8(9) . . . . ?
C11A C12A N3A O6A 163.5(6) . . . . ?
C12A C13A C14A C9A -0.2(9) . . . . ?
C13A C12A N3A O5A 165.2(6) . . . . ?
C13A C12A N3A O6A -16.5(9) . . . . ?
C14A C9A C10A C11A -0.3(8) . . . . ?
C14A C9A N1A C2A -147.0(5) . . . . ?
C14A C9A N1A C3A 42.6(7) . . . . ?
C15A C16A C17A C18A 59.1(8) . . . . ?
C16A C15A C26A C25A 78.9(6) . . . . ?
C16A C15A N2A C6A 84.5(7) . . . . ?
C16A C15A N2A C7A -97.3(6) . . . . ?
C16A C17A C18A C19A 64.3(8) . . . . ?
C17A C18A C19A C20A -156.9(6) . . . . ?
C18A C19A C20A C21A 71.4(7) . . . . ?
C19A C20A C21A C22A 75.6(7) . . . . ?
C20A C21A C22A C23A -163.2(6) . . . . ?
C21A C22A C23A C24A 63.5(7) . . . . ?
C22A C23A C24A C25A 62.2(7) . . . . ?
C23A C24A C25A C26A -160.3(5) . . . . ?
C24A C25A C26A C15A 73.7(6) . . . . ?
C26A C15A C16A C17A -161.9(6) . . . . ?
C26A C15A N2A C6A -41.5(7) . . . . ?
C26A C15A N2A C7A 136.8(5) . . . . ?
C27A C1A C2A N1A 109.2(5) . . . . ?
C27A C1A C2A O1A -65.1(7) . . . . ?
C27A C1A C4A C3A -114.6(5) . . . . ?
C27A C1A C4A C34A -0.3(6) . . . . ?
C27A C1A C4A S2A 125.1(5) . . . . ?
C27A C1A S1A C5A -88.1(4) . . . . ?
C27A C28A C29A C30A -167.6(6) . . . . ?
C27A C28A C33A C32A 169.0(6) . . . . ?
C27A C28A C33A C34A 1.0(7) . . . . ?
C28A C27A C40A C35A -52.9(7) . . . . ?
C28A C27A C40A C39A 132.3(7) . . . . ?
C28A C29A C30A C31A -0.1(9) . . . . ?
C28A C33A C34A C4A 60.6(6) . . . . ?
C28A C33A C34A C35A -53.6(7) . . . . ?
C29A C28A C33A C32A -1.1(10) . . . . ?
C29A C28A C33A C34A -169.2(6) . . . . ?
C29A C30A C31A C32A -1.3(10) . . . . ?
C30A C31A C32A C33A 1.5(10) . . . . ?
C31A C32A C33A C28A -0.3(10) . . . . ?
C31A C32A C33A C34A 166.3(6) . . . . ?
C32A C33A C34A C4A -107.1(6) . . . . ?
C32A C33A C34A C35A 138.8(6) . . . . ?
C33A C28A C29A C30A 1.3(9) . . . . ?
C33A C34A C35A C36A -132.2(7) . . . . ?
C33A C34A C35A C40A 53.0(7) . . . . ?
C34A C4A S2A C8A 90.7(4) . . . . ?
C34A C35A C36A C37A -175.7(6) . . . . ?
C34A C35A C40A C27A 0.3(8) . . . . ?
C34A C35A C40A C39A 175.4(6) . . . . ?
C35A C36A C37A C38A 1.0(10) . . . . ?
C36A C35A C40A C27A -174.7(6) . . . . ?
C36A C35A C40A C39A 0.4(10) . . . . ?
C36A C37A C38A C39A 0.3(10) . . . . ?
C37A C38A C39A C40A -1.2(9) . . . . ?
C38A C39A C40A C27A 175.2(6) . . . . ?
C38A C39A C40A C35A 0.9(10) . . . . ?
C40A C27A C28A C29A -137.9(6) . . . . ?
C40A C27A C28A C33A 52.6(7) . . . . ?
C40A C35A C36A C37A -1.3(10) . . . . ?
N1A C3A C4A C1A 5.2(7) . . . . ?
N1A C3A C4A C34A -110.8(5) . . . . ?
N1A C3A C4A S2A 133.7(4) . . . . ?
N1A C9A C10A C11A 176.4(5) . . . . ?
N1A C9A C14A C13A -175.7(5) . . . . ?
N2A C7A C8A C5A 3.4(6) . . . . ?
N2A C7A C8A S2A -178.5(4) . . . . ?
N2A C15A C16A C17A 72.6(7) . . . . ?
N2A C15A C26A C25A -156.5(5) . . . . ?
N3A C12A C13A C14A 178.6(5) . . . . ?
O1A C2A N1A C3A -177.3(6) . . . . ?
O1A C2A N1A C9A 11.2(9) . . . . ?
O2A C3A C4A C1A -180.0(6) . . . . ?
O2A C3A C4A C34A 64.0(8) . . . . ?
O2A C3A C4A S2A -51.4(8) . . . . ?
O2A C3A N1A C2A 176.5(6) . . . . ?
O2A C3A N1A C9A -12.1(9) . . . . ?
O3A C6A N2A C7A -179.6(6) . . . . ?
O3A C6A N2A C15A -1.2(10) . . . . ?
O4A C7A C8A C5A -175.9(6) . . . . ?
O4A C7A C8A S2A 2.1(9) . . . . ?
O4A C7A N2A C6A 177.0(5) . . . . ?
O4A C7A N2A C15A -1.5(9) . . . . ?
S1A C1A C2A N1A -132.9(4) . . . . ?
S1A C1A C2A O1A 52.7(7) . . . . ?
S1A C1A C4A C3A 118.1(5) . . . . ?
S1A C1A C4A C34A -127.6(5) . . . . ?
S1A C1A C4A S2A -2.2(7) . . . . ?
S1A C1A C27A C28A -168.4(4) . . . . ?
S1A C1A C27A C40A 75.1(5) . . . . ?
S1A C5A C6A N2A -177.6(4) . . . . ?
S1A C5A C6A O3A 2.6(9) . . . . ?
S1A C5A C8A C7A 176.1(4) . . . . ?
S1A C5A C8A S2A -1.9(8) . . . . ?
S2A C4A C34A C33A 169.7(4) . . . . ?
S2A C4A C34A C35A -74.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_17h_16db110_dabna_17h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006411'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.6(C26 H27 N3 O6 S2), 0.6(C14 H10), 0.4(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.708(9)
_cell_length_b                   7.276(3)
_cell_length_c                   20.887(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.740(11)
_cell_angle_gamma                90
_cell_volume                     3439(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2440
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      22.14
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17422
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2902
_reflns_number_total             6039
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     546
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1262P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2272
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of
0.0025 and sigma for terminal atoms of 0.005
C7 \\sim C8 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim N2: within 2A with
sigma of 0.0025 and sigma for terminal atoms of 0.005
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C27A \\sim
C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim
C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim N1A \\sim N2A
\\sim N3A \\sim O1A \\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.001
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim
C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A: within 2A with sigma of
0.0025 and sigma for terminal atoms of 0.005
3. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
4.a Free rotating group:
 C27(C28,C29,C30,C31,C32,C33,C34,C35,C36,C37,C38,C39,C40), C1A(C2A,C3A,C4A,C5A,
 C6A,C7A,C8A,C9A,C10A,C11A,C12A,C13A,C14A,C15A,C16A,C17A,C18A,C19A,C20A,C21A,
 C22A,C23A,C24A,C25A,C26A,C27A,C28A,C29A,C30A,C31A,C32A,C33A,C34A,C35A,C36A,
 C37A,C38A,C39A,C40A,N1A,N2A,N3A,O1A,O2A,O3A,O4A,O5A,O6A,S1A,S2A)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
4.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1788(4) 0.4044(12) 0.5763(4) 0.038(2) Uani 0.602(5) 1 d . . P A 1
C2 C 0.1229(4) 0.4228(13) 0.5299(4) 0.037(2) Uani 0.602(5) 1 d . . P A 1
C3 C 0.2039(4) 0.5096(13) 0.4761(4) 0.036(2) Uani 0.602(5) 1 d . . P A 1
C4 C 0.2249(4) 0.4531(12) 0.5440(4) 0.034(2) Uani 0.602(5) 1 d . . P A 1
C5 C 0.2419(4) 0.4027(12) 0.6823(4) 0.040(3) Uani 0.602(5) 1 d . . P A 1
C6 C 0.2599(5) 0.3949(12) 0.7539(4) 0.038(3) Uani 0.602(5) 1 d . . P A 1
C7 C 0.3389(4) 0.4953(12) 0.7025(4) 0.0333(19) Uani 0.602(5) 1 d . U P A 1
C8 C 0.2901(4) 0.4571(11) 0.6540(4) 0.034(2) Uani 0.602(5) 1 d . U P A 1
C9 C 0.1092(4) 0.4443(12) 0.4094(4) 0.0309(16) Uani 0.602(5) 1 d . U P A 1
C10 C 0.0506(4) 0.4968(12) 0.4062(4) 0.0296(16) Uani 0.602(5) 1 d . U P A 1
H10 H 0.033456 0.536165 0.443865 0.035 Uiso 0.602(5) 1 calc R . P A 1
C11 C 0.0172(4) 0.4918(12) 0.3485(4) 0.0291(16) Uani 0.602(5) 1 d . U P A 1
H11 H -0.023166 0.527982 0.346012 0.035 Uiso 0.602(5) 1 calc R . P A 1
C12 C 0.0418(4) 0.4350(12) 0.2948(4) 0.0319(16) Uani 0.602(5) 1 d . U P A 1
C13 C 0.1004(4) 0.3833(12) 0.2976(4) 0.0345(17) Uani 0.602(5) 1 d . U P A 1
H13 H 0.117429 0.347918 0.259455 0.041 Uiso 0.602(5) 1 calc R . P A 1
C14 C 0.1344(4) 0.3826(12) 0.3554(4) 0.0338(17) Uani 0.602(5) 1 d . U P A 1
H14 H 0.174164 0.340655 0.358051 0.041 Uiso 0.602(5) 1 calc R . P A 1
C15 C 0.3552(4) 0.4692(12) 0.8246(4) 0.0331(14) Uani 0.602(5) 1 d . U P A 1
H15 H 0.388344 0.555078 0.816982 0.040 Uiso 0.602(5) 1 calc R . P A 1
C16 C 0.3827(4) 0.2873(13) 0.8434(4) 0.0362(15) Uani 0.602(5) 1 d . U P A 1
H16C H 0.351565 0.191924 0.838965 0.043 Uiso 0.602(5) 1 calc R . P A 1
H16D H 0.397293 0.293050 0.889370 0.043 Uiso 0.602(5) 1 calc R . P A 1
C17 C 0.4345(4) 0.2256(13) 0.8044(4) 0.0388(16) Uani 0.602(5) 1 d . U P A 1
H17C H 0.447736 0.102333 0.819608 0.047 Uiso 0.602(5) 1 calc R . P A 1
H17D H 0.419486 0.213501 0.758711 0.047 Uiso 0.602(5) 1 calc R . P A 1
C18 C 0.4874(5) 0.3523(14) 0.8083(4) 0.0402(16) Uani 0.602(5) 1 d . U P A 1
H18C H 0.474128 0.474518 0.792109 0.048 Uiso 0.602(5) 1 calc R . P A 1
H18D H 0.515898 0.304867 0.778922 0.048 Uiso 0.602(5) 1 calc R . P A 1
C19 C 0.5205(4) 0.3787(13) 0.8748(4) 0.0391(17) Uani 0.602(5) 1 d . U P A 1
H19C H 0.547347 0.272981 0.883712 0.047 Uiso 0.602(5) 1 calc R . P A 1
H19D H 0.491329 0.377775 0.907580 0.047 Uiso 0.602(5) 1 calc R . P A 1
C20 C 0.5579(4) 0.5628(14) 0.8824(4) 0.0403(17) Uani 0.602(5) 1 d . U P A 1
H20C H 0.585403 0.554452 0.921583 0.048 Uiso 0.602(5) 1 calc R . P A 1
H20D H 0.581868 0.575616 0.845120 0.048 Uiso 0.602(5) 1 calc R . P A 1
C21 C 0.5198(4) 0.7313(14) 0.8867(4) 0.0399(17) Uani 0.602(5) 1 d . U P A 1
H21C H 0.543534 0.841533 0.878232 0.048 Uiso 0.602(5) 1 calc R . P A 1
H21D H 0.486598 0.724732 0.852997 0.048 Uiso 0.602(5) 1 calc R . P A 1
C22 C 0.4960(5) 0.7512(13) 0.9498(4) 0.0372(16) Uani 0.602(5) 1 d . U P A 1
H22C H 0.527996 0.796258 0.980885 0.045 Uiso 0.602(5) 1 calc R . P A 1
H22D H 0.484191 0.628121 0.964369 0.045 Uiso 0.602(5) 1 calc R . P A 1
C23 C 0.4432(4) 0.8803(13) 0.9515(4) 0.0380(16) Uani 0.602(5) 1 d . U P A 1
H23C H 0.432848 0.890932 0.996487 0.046 Uiso 0.602(5) 1 calc R . P A 1
H23D H 0.455002 1.003885 0.937445 0.046 Uiso 0.602(5) 1 calc R . P A 1
C24 C 0.3891(4) 0.8212(13) 0.9103(4) 0.0375(16) Uani 0.602(5) 1 d . U P A 1
H24C H 0.359082 0.919750 0.911092 0.045 Uiso 0.602(5) 1 calc R . P A 1
H24D H 0.399707 0.809712 0.865456 0.045 Uiso 0.602(5) 1 calc R . P A 1
C25 C 0.3612(4) 0.6440(13) 0.9289(4) 0.0347(15) Uani 0.602(5) 1 d . U P A 1
H25C H 0.393118 0.556106 0.942529 0.042 Uiso 0.602(5) 1 calc R . P A 1
H25D H 0.338465 0.667407 0.966473 0.042 Uiso 0.602(5) 1 calc R . P A 1
C26 C 0.3211(4) 0.5554(13) 0.8774(4) 0.0342(15) Uani 0.602(5) 1 d . U P A 1
H26C H 0.293323 0.648735 0.857987 0.041 Uiso 0.602(5) 1 calc R . P A 1
H26D H 0.297496 0.458979 0.896865 0.041 Uiso 0.602(5) 1 calc R . P A 1
N1 N 0.1453(3) 0.4565(10) 0.4697(3) 0.0280(19) Uani 0.602(5) 1 d . . P A 1
N2 N 0.3184(4) 0.4514(10) 0.7622(3) 0.0338(17) Uani 0.602(5) 1 d . U P A 1
N3 N 0.0066(5) 0.4343(13) 0.2328(4) 0.045(2) Uani 0.602(5) 1 d . . P A 1
O1 O 0.0742(3) 0.3717(9) 0.5398(3) 0.0330(18) Uani 0.602(5) 1 d . . P A 1
O2 O 0.2355(3) 0.5406(12) 0.4345(3) 0.048(2) Uani 0.602(5) 1 d . . P A 1
O3 O 0.2290(4) 0.3518(12) 0.7948(3) 0.052(3) Uani 0.602(5) 1 d . . P A 1
O4 O 0.3883(3) 0.5559(11) 0.6951(3) 0.044(2) Uani 0.602(5) 1 d . . P A 1
O5 O -0.0467(4) 0.4525(14) 0.2313(4) 0.070(3) Uani 0.602(5) 1 d . . P A 1
O6 O 0.0323(5) 0.4257(17) 0.1837(4) 0.091(4) Uani 0.602(5) 1 d . . P A 1
S1 S 0.1721(2) 0.3478(6) 0.6492(3) 0.050(3) Uani 0.602(5) 1 d . . P A 1
S2 S 0.29524(19) 0.4692(9) 0.57010(17) 0.0431(15) Uani 0.602(5) 1 d . . P A 1
C27 C 0.1261(2) 0.8354(7) 0.6170(2) 0.054(2) Uani 0.602(5) 1 d . U P A 1
H27 H 0.091225 0.796339 0.635279 0.064 Uiso 0.602(5) 1 calc R . P A 1
C28 C 0.1245(2) 0.8745(6) 0.5515(2) 0.065(2) Uani 0.602(5) 1 d G U P A 1
C29 C 0.0705(2) 0.8628(8) 0.5107(3) 0.079(3) Uani 0.602(5) 1 d G U P A 1
H29 H 0.034792 0.829811 0.528562 0.095 Uiso 0.602(5) 1 calc R . P A 1
C30 C 0.0700(3) 0.8998(8) 0.4445(3) 0.088(3) Uani 0.602(5) 1 d G U P A 1
H30 H 0.033835 0.893747 0.418147 0.106 Uiso 0.602(5) 1 calc R . P A 1
C31 C 0.1212(4) 0.9444(8) 0.4176(2) 0.088(3) Uani 0.602(5) 1 d G U P A 1
H31 H 0.120068 0.962951 0.372484 0.106 Uiso 0.602(5) 1 calc R . P A 1
C32 C 0.1741(3) 0.9631(8) 0.4538(2) 0.080(3) Uani 0.602(5) 1 d G U P A 1
H32 H 0.208449 0.998335 0.433829 0.096 Uiso 0.602(5) 1 calc R . P A 1
C33 C 0.1776(2) 0.9292(6) 0.5222(2) 0.067(2) Uani 0.602(5) 1 d G U P A 1
C34 C 0.2295(2) 0.9454(7) 0.5632(2) 0.062(2) Uani 0.602(5) 1 d G U P A 1
H34 H 0.264860 0.980471 0.545149 0.074 Uiso 0.602(5) 1 calc R . P A 1
C35 C 0.2317(2) 0.9139(5) 0.6266(2) 0.061(2) Uani 0.602(5) 1 d G U P A 1
C36 C 0.2871(2) 0.9322(8) 0.6685(3) 0.069(2) Uani 0.602(5) 1 d G U P A 1
H36 H 0.322700 0.964780 0.650504 0.083 Uiso 0.602(5) 1 calc R . P A 1
C37 C 0.2870(3) 0.9025(8) 0.7321(3) 0.071(2) Uani 0.602(5) 1 d G U P A 1
H37 H 0.322824 0.918872 0.758324 0.086 Uiso 0.602(5) 1 calc R . P A 1
C38 C 0.2359(3) 0.8482(8) 0.7617(2) 0.065(2) Uani 0.602(5) 1 d G U P A 1
H38 H 0.237431 0.832492 0.806930 0.078 Uiso 0.602(5) 1 calc R . P A 1
C39 C 0.1835(3) 0.8180(7) 0.7239(2) 0.061(2) Uani 0.602(5) 1 d G U P A 1
H39 H 0.150091 0.772799 0.743444 0.073 Uiso 0.602(5) 1 calc R . P A 1
C40 C 0.1788(2) 0.8536(5) 0.6558(2) 0.0574(19) Uani 0.602(5) 1 d G U P A 1
C1A C 0.1657(2) 0.5041(5) 0.58302(19) 0.039(2) Uani 0.398(5) 1 d . U P A 2
C2A C 0.1256(2) 0.3839(6) 0.5314(2) 0.039(3) Uani 0.398(5) 1 d G U P A 2
C3A C 0.2041(2) 0.4751(7) 0.4758(2) 0.040(3) Uani 0.398(5) 1 d G U P A 2
C4A C 0.2197(2) 0.5549(6) 0.54925(19) 0.040(2) Uani 0.398(5) 1 d G U P A 2
C5A C 0.2442(2) 0.3946(5) 0.6826(2) 0.041(4) Uani 0.398(5) 1 d G U P A 2
C6A C 0.2629(3) 0.3790(6) 0.7513(2) 0.041(4) Uani 0.398(5) 1 d G U P A 2
C7A C 0.3408(2) 0.4798(7) 0.6985(2) 0.041(3) Uani 0.398(5) 1 d G U P A 2
C8A C 0.2902(2) 0.4511(6) 0.6509(2) 0.042(4) Uani 0.398(5) 1 d G U P A 2
C9A C 0.1075(3) 0.4199(7) 0.4129(2) 0.040(3) Uani 0.398(5) 1 d G U P A 2
C10A C 0.0476(3) 0.4611(8) 0.4139(2) 0.039(3) Uani 0.398(5) 1 d G U P A 2
H10A H 0.031943 0.495930 0.452939 0.047 Uiso 0.398(5) 1 calc R . P A 2
C11A C 0.0117(3) 0.4508(9) 0.3580(3) 0.041(3) Uani 0.398(5) 1 d G U P A 2
H11A H -0.029373 0.475848 0.357430 0.050 Uiso 0.398(5) 1 calc R . P A 2
C12A C 0.0374(3) 0.4020(10) 0.3017(3) 0.047(3) Uani 0.398(5) 1 d G U P A 2
C13A C 0.0967(3) 0.3633(10) 0.2998(2) 0.048(3) Uani 0.398(5) 1 d G U P A 2
H13A H 0.112573 0.332997 0.260527 0.058 Uiso 0.398(5) 1 calc R . P A 2
C14A C 0.1318(3) 0.3697(9) 0.3558(2) 0.046(3) Uani 0.398(5) 1 d G U P A 2
H14A H 0.172587 0.340375 0.356229 0.055 Uiso 0.398(5) 1 calc R . P A 2
C15A C 0.3591(3) 0.4395(8) 0.8181(3) 0.045(3) Uani 0.398(5) 1 d G U P A 2
H15A H 0.392866 0.523887 0.811793 0.055 Uiso 0.398(5) 1 calc R . P A 2
C16A C 0.3849(3) 0.2465(8) 0.8337(3) 0.047(3) Uani 0.398(5) 1 d G U P A 2
H16A H 0.400507 0.243854 0.879397 0.056 Uiso 0.398(5) 1 calc R . P A 2
H16B H 0.352616 0.155119 0.828148 0.056 Uiso 0.398(5) 1 calc R . P A 2
C17A C 0.4346(3) 0.1885(9) 0.7920(4) 0.047(3) Uani 0.398(5) 1 d G U P A 2
H17A H 0.418483 0.183741 0.746501 0.057 Uiso 0.398(5) 1 calc R . P A 2
H17B H 0.447842 0.063010 0.804599 0.057 Uiso 0.398(5) 1 calc R . P A 2
C18A C 0.4888(3) 0.3184(11) 0.7975(4) 0.047(3) Uani 0.398(5) 1 d G U P A 2
H18A H 0.516929 0.278282 0.766567 0.056 Uiso 0.398(5) 1 calc R . P A 2
H18B H 0.475531 0.444206 0.785338 0.056 Uiso 0.398(5) 1 calc R . P A 2
C19A C 0.5209(3) 0.3241(11) 0.8647(4) 0.045(3) Uani 0.398(5) 1 d G U P A 2
H19A H 0.545333 0.212046 0.871649 0.054 Uiso 0.398(5) 1 calc R . P A 2
H19B H 0.491478 0.325147 0.897169 0.054 Uiso 0.398(5) 1 calc R . P A 2
C20A C 0.5606(3) 0.4947(13) 0.8740(4) 0.044(3) Uani 0.398(5) 1 d G U P A 2
H20A H 0.584636 0.504876 0.836633 0.053 Uiso 0.398(5) 1 calc R . P A 2
H20B H 0.588226 0.476162 0.912655 0.053 Uiso 0.398(5) 1 calc R . P A 2
C21A C 0.5270(3) 0.6806(12) 0.8814(4) 0.044(3) Uani 0.398(5) 1 d G U P A 2
H21A H 0.554420 0.784417 0.876300 0.053 Uiso 0.398(5) 1 calc R . P A 2
H21B H 0.494325 0.690239 0.847100 0.053 Uiso 0.398(5) 1 calc R . P A 2
C22A C 0.5017(4) 0.6937(11) 0.9478(3) 0.046(3) Uani 0.398(5) 1 d G U P A 2
H22A H 0.534175 0.726755 0.980306 0.055 Uiso 0.398(5) 1 calc R . P A 2
H22B H 0.486884 0.571052 0.959214 0.055 Uiso 0.398(5) 1 calc R . P A 2
C23A C 0.4507(4) 0.8365(11) 0.9512(3) 0.047(3) Uani 0.398(5) 1 d G U P A 2
H23A H 0.440939 0.848513 0.996376 0.056 Uiso 0.398(5) 1 calc R . P A 2
H23B H 0.464363 0.957969 0.937070 0.056 Uiso 0.398(5) 1 calc R . P A 2
C24A C 0.3951(3) 0.7822(10) 0.9096(3) 0.048(3) Uani 0.398(5) 1 d G U P A 2
H24A H 0.404527 0.776606 0.864210 0.057 Uiso 0.398(5) 1 calc R . P A 2
H24B H 0.364821 0.878926 0.912953 0.057 Uiso 0.398(5) 1 calc R . P A 2
C25A C 0.3689(4) 0.5957(10) 0.9282(2) 0.047(3) Uani 0.398(5) 1 d G U P A 2
H25A H 0.401437 0.507294 0.938286 0.057 Uiso 0.398(5) 1 calc R . P A 2
H25B H 0.347612 0.611769 0.967298 0.057 Uiso 0.398(5) 1 calc R . P A 2
C26A C 0.3261(3) 0.5162(9) 0.8742(2) 0.046(3) Uani 0.398(5) 1 d G U P A 2
H26A H 0.298376 0.613604 0.857757 0.056 Uiso 0.398(5) 1 calc R . P A 2
H26B H 0.302546 0.416533 0.891916 0.056 Uiso 0.398(5) 1 calc R . P A 2
C27A C 0.1360(2) 0.7045(6) 0.61030(19) 0.043(2) Uani 0.398(5) 1 d G U P A 2
H27A H 0.099875 0.679959 0.633178 0.052 Uiso 0.398(5) 1 calc R . P A 2
C28A C 0.1221(2) 0.8268(6) 0.5513(2) 0.043(2) Uani 0.398(5) 1 d G U P A 2
C29A C 0.0659(2) 0.8558(7) 0.5227(2) 0.051(3) Uani 0.398(5) 1 d G U P A 2
H29A H 0.031708 0.828568 0.544218 0.062 Uiso 0.398(5) 1 calc R . P A 2
C30A C 0.0621(2) 0.9248(7) 0.4627(2) 0.056(3) Uani 0.398(5) 1 d G U P A 2
H30A H 0.024121 0.940832 0.440800 0.067 Uiso 0.398(5) 1 calc R . P A 2
C31A C 0.1129(3) 0.9749(7) 0.4307(2) 0.055(3) Uani 0.398(5) 1 d G U P A 2
H31A H 0.108238 1.027422 0.388940 0.066 Uiso 0.398(5) 1 calc R . P A 2
C32A C 0.1684(3) 0.9476(7) 0.4600(2) 0.050(3) Uani 0.398(5) 1 d G U P A 2
H32A H 0.202560 0.979483 0.439108 0.060 Uiso 0.398(5) 1 calc R . P A 2
C33A C 0.1731(2) 0.8720(5) 0.5211(2) 0.044(2) Uani 0.398(5) 1 d G U P A 2
C34A C 0.2283(2) 0.7893(6) 0.55210(19) 0.043(2) Uani 0.398(5) 1 d G U P A 2
H34A H 0.263848 0.829397 0.530573 0.052 Uiso 0.398(5) 1 calc R . P A 2
C35A C 0.2330(2) 0.8421(5) 0.6228(2) 0.044(2) Uani 0.398(5) 1 d G U P A 2
C36A C 0.2818(2) 0.9156(6) 0.6565(2) 0.050(3) Uani 0.398(5) 1 d G U P A 2
H36A H 0.315726 0.949153 0.635556 0.060 Uiso 0.398(5) 1 calc R . P A 2
C37A C 0.2799(2) 0.9399(6) 0.7230(2) 0.053(3) Uani 0.398(5) 1 d G U P A 2
H37A H 0.313320 0.987600 0.747926 0.063 Uiso 0.398(5) 1 calc R . P A 2
C38A C 0.2300(3) 0.8949(7) 0.7517(2) 0.051(3) Uani 0.398(5) 1 d G U P A 2
H38A H 0.229250 0.912865 0.796693 0.061 Uiso 0.398(5) 1 calc R . P A 2
C39A C 0.1812(2) 0.8248(7) 0.71755(19) 0.048(3) Uani 0.398(5) 1 d G U P A 2
H39A H 0.146855 0.794614 0.738397 0.058 Uiso 0.398(5) 1 calc R . P A 2
C40A C 0.1826(2) 0.7989(6) 0.65306(19) 0.044(2) Uani 0.398(5) 1 d G U P A 2
N1A N 0.1436(2) 0.4286(6) 0.4709(2) 0.039(3) Uani 0.398(5) 1 d G U P A 2
N2A N 0.3217(3) 0.4343(7) 0.7582(2) 0.041(3) Uani 0.398(5) 1 d G U P A 2
N3A N -0.0002(4) 0.3965(11) 0.2424(3) 0.051(3) Uani 0.398(5) 1 d G U P A 2
O1A O 0.0775(3) 0.3348(7) 0.5443(3) 0.039(3) Uani 0.398(5) 1 d G U P A 2
O2A O 0.2337(3) 0.5171(9) 0.4335(2) 0.040(3) Uani 0.398(5) 1 d G U P A 2
O3A O 0.2330(3) 0.3255(8) 0.7936(2) 0.041(4) Uani 0.398(5) 1 d G U P A 2
O4A O 0.3888(2) 0.5339(8) 0.6883(3) 0.041(3) Uani 0.398(5) 1 d G U P A 2
O5A O -0.0530(4) 0.4035(11) 0.2452(3) 0.051(3) Uani 0.398(5) 1 d G U P A 2
O6A O 0.0238(4) 0.3876(12) 0.1919(3) 0.051(3) Uani 0.398(5) 1 d G U P A 2
S1A S 0.1723(3) 0.3407(6) 0.6558(2) 0.040(4) Uani 0.398(5) 1 d G . P A 2
S2A S 0.2982(2) 0.5056(7) 0.5709(2) 0.040(3) Uani 0.398(5) 1 d G . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.538(12) . ?
C1 C4 1.338(11) . ?
C1 S1 1.599(10) . ?
C2 N1 1.416(10) . ?
C2 O1 1.202(10) . ?
C3 C4 1.515(11) . ?
C3 N1 1.381(10) . ?
C3 O2 1.194(9) . ?
C4 S2 1.649(9) . ?
C5 C6 1.518(11) . ?
C5 C8 1.346(11) . ?
C5 S1 1.723(9) . ?
C6 N2 1.387(11) . ?
C6 O3 1.192(9) . ?
C7 C8 1.466(11) . ?
C7 N2 1.405(9) . ?
C7 O4 1.226(10) . ?
C8 S2 1.767(7) . ?
C9 C10 1.382(11) . ?
C9 C14 1.382(10) . ?
C9 N1 1.446(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(10) . ?
C12 C13 1.380(11) . ?
C12 N3 1.465(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(10) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.502(11) . ?
C15 C26 1.534(10) . ?
C15 N2 1.495(10) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.552(11) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.512(12) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.535(10) . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.588(12) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.507(11) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.472(10) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.527(11) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.504(11) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.500(11) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.497(11) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.215(9) . ?
N3 O6 1.224(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.3961 . ?
C27 C40 1.3951 . ?
C28 C29 1.4370 . ?
C28 C33 1.4521 . ?
C29 H29 0.9500 . ?
C29 C30 1.4088 . ?
C30 H30 0.9500 . ?
C30 C31 1.3725 . ?
C31 H31 0.9500 . ?
C31 C32 1.3706 . ?
C32 H32 0.9500 . ?
C32 C33 1.4465 . ?
C33 C34 1.4037 . ?
C34 H34 0.9500 . ?
C34 C35 1.3400 . ?
C35 C36 1.4772 . ?
C35 C40 1.4591 . ?
C36 H36 0.9500 . ?
C36 C37 1.3471 . ?
C37 H37 0.9500 . ?
C37 C38 1.4142 . ?
C38 H38 0.9500 . ?
C38 C39 1.3892 . ?
C39 H39 0.9500 . ?
C39 C40 1.4408 . ?
C1A C2A 1.6098 . ?
C1A C4A 1.5096 . ?
C1A C27A 1.7225 . ?
C1A S1A 1.9255 . ?
C2A N1A 1.3991 . ?
C2A O1A 1.2008 . ?
C3A C4A 1.6521 . ?
C3A N1A 1.4097 . ?
C3A O2A 1.1914 . ?
C4A C34A 1.7169 . ?
C4A S2A 1.8386 . ?
C5A C6A 1.4665 . ?
C5A C8A 1.3474 . ?
C5A S1A 1.7270 . ?
C6A N2A 1.3898 . ?
C6A O3A 1.2220 . ?
C7A C8A 1.4704 . ?
C7A N2A 1.3956 . ?
C7A O4A 1.1937 . ?
C8A S2A 1.7407 . ?
C9A C10A 1.3933 . ?
C9A C14A 1.4034 . ?
C9A N1A 1.4079 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3706 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.4010 . ?
C12A C13A 1.3783 . ?
C12A N3A 1.4454 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3600 . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.5464 . ?
C15A C26A 1.5467 . ?
C15A N2A 1.4528 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.5408 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.5478 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.5286 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.5373 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.5675 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.5474 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.5633 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.5241 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.5444 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.5389 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.5320 . ?
C27A C40A 1.4939 . ?
C28A C29A 1.3803 . ?
C28A C33A 1.4025 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3456 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.4282 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3681 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3853 . ?
C33A C34A 1.4885 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.5216 . ?
C35A C36A 1.3707 . ?
C35A C40A 1.3873 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.4032 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3642 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.3672 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.3632 . ?
N3A O5A 1.2062 . ?
N3A O6A 1.2291 . ?

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
C2 C1 S1 118.9(7) . . ?
C4 C1 C2 107.4(7) . . ?
C4 C1 S1 133.6(7) . . ?
N1 C2 C1 103.6(7) . . ?
O1 C2 C1 126.1(7) . . ?
O1 C2 N1 127.6(7) . . ?
N1 C3 C4 103.9(7) . . ?
O2 C3 C4 124.8(8) . . ?
O2 C3 N1 128.0(7) . . ?
C1 C4 C3 110.2(7) . . ?
C1 C4 S2 128.9(6) . . ?
C3 C4 S2 120.8(7) . . ?
C6 C5 S1 123.4(6) . . ?
C8 C5 C6 106.3(8) . . ?
C8 C5 S1 130.3(6) . . ?
N2 C6 C5 106.9(7) . . ?
O3 C6 C5 126.1(8) . . ?
O3 C6 N2 127.0(7) . . ?
N2 C7 C8 106.4(7) . . ?
O4 C7 C8 128.9(7) . . ?
O4 C7 N2 124.7(7) . . ?
C5 C8 C7 110.4(7) . . ?
C5 C8 S2 125.0(7) . . ?
C7 C8 S2 124.6(6) . . ?
C10 C9 N1 120.0(7) . . ?
C14 C9 C10 120.8(7) . . ?
C14 C9 N1 119.2(7) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(8) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.6(7) . . ?
C11 C12 N3 120.0(8) . . ?
C13 C12 N3 119.3(7) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.8 . . ?
C13 C14 C9 118.3(8) . . ?
C13 C14 H14 120.8 . . ?
C16 C15 H15 106.9 . . ?
C16 C15 C26 113.3(6) . . ?
C26 C15 H15 106.9 . . ?
N2 C15 H15 106.9 . . ?
N2 C15 C16 110.0(6) . . ?
N2 C15 C26 112.4(7) . . ?
C15 C16 H16C 108.4 . . ?
C15 C16 H16D 108.4 . . ?
C15 C16 C17 115.7(6) . . ?
H16C C16 H16D 107.4 . . ?
C17 C16 H16C 108.4 . . ?
C17 C16 H16D 108.4 . . ?
C16 C17 H17C 108.4 . . ?
C16 C17 H17D 108.4 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.4(6) . . ?
C18 C17 H17C 108.4 . . ?
C18 C17 H17D 108.4 . . ?
C17 C18 H18C 108.1 . . ?
C17 C18 H18D 108.1 . . ?
C17 C18 C19 116.9(7) . . ?
H18C C18 H18D 107.3 . . ?
C19 C18 H18C 108.1 . . ?
C19 C18 H18D 108.1 . . ?
C18 C19 H19C 108.7 . . ?
C18 C19 H19D 108.7 . . ?
C18 C19 C20 114.4(6) . . ?
H19C C19 H19D 107.6 . . ?
C20 C19 H19C 108.7 . . ?
C20 C19 H19D 108.7 . . ?
C19 C20 H20C 109.0 . . ?
C19 C20 H20D 109.0 . . ?
H20C C20 H20D 107.8 . . ?
C21 C20 C19 112.8(7) . . ?
C21 C20 H20C 109.0 . . ?
C21 C20 H20D 109.0 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 C20 112.9(7) . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.4 . . ?
C21 C22 H22D 108.4 . . ?
C21 C22 C23 115.5(6) . . ?
H22C C22 H22D 107.5 . . ?
C23 C22 H22C 108.4 . . ?
C23 C22 H22D 108.4 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.6(7) . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24C 108.3 . . ?
C23 C24 H24D 108.3 . . ?
H24C C24 H24D 107.4 . . ?
C25 C24 C23 116.1(6) . . ?
C25 C24 H24C 108.3 . . ?
C25 C24 H24D 108.3 . . ?
C24 C25 H25C 108.4 . . ?
C24 C25 H25D 108.4 . . ?
H25C C25 H25D 107.5 . . ?
C26 C25 C24 115.4(6) . . ?
C26 C25 H25C 108.4 . . ?
C26 C25 H25D 108.4 . . ?
C15 C26 H26C 109.2 . . ?
C15 C26 H26D 109.2 . . ?
C25 C26 C15 112.2(7) . . ?
C25 C26 H26C 109.2 . . ?
C25 C26 H26D 109.2 . . ?
H26C C26 H26D 107.9 . . ?
C2 N1 C9 122.9(7) . . ?
C3 N1 C2 112.1(6) . . ?
C3 N1 C9 125.0(6) . . ?
C6 N2 C7 109.9(7) . . ?
C6 N2 C15 126.7(6) . . ?
C7 N2 C15 123.4(7) . . ?
O5 N3 C12 119.4(8) . . ?
O5 N3 O6 121.8(8) . . ?
O6 N3 C12 118.6(8) . . ?
C1 S1 C5 99.5(5) . . ?
C4 S2 C8 100.5(4) . . ?
C28 C27 H27 119.9 . . ?
C40 C27 H27 119.9 . . ?
C40 C27 C28 120.1 . . ?
C27 C28 C29 121.4 . . ?
C27 C28 C33 120.9 . . ?
C29 C28 C33 117.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.1 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 118.9 . . ?
C34 C33 C28 116.8 . . ?
C34 C33 C32 124.3 . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.3 . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 122.0 . . ?
C34 C35 C40 120.0 . . ?
C40 C35 C36 118.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 118.5 . . ?
C36 C37 C38 122.9 . . ?
C38 C37 H37 118.5 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.5 . . ?
C40 C39 H39 119.3 . . ?
C27 C40 C35 118.8 . . ?
C27 C40 C39 123.1 . . ?
C39 C40 C35 118.1 . . ?
C2A C1A C27A 117.8 . . ?
C2A C1A S1A 101.2 . . ?
C4A C1A C2A 104.8 . . ?
C4A C1A C27A 107.6 . . ?
C4A C1A S1A 120.4 . . ?
C27A C1A S1A 105.6 . . ?
N1A C2A C1A 106.7 . . ?
O1A C2A C1A 119.1 . . ?
O1A C2A N1A 127.6 . . ?
N1A C3A C4A 106.4 . . ?
O2A C3A C4A 120.5 . . ?
O2A C3A N1A 127.8 . . ?
C1A C4A C3A 103.2 . . ?
C1A C4A C34A 108.8 . . ?
C1A C4A S2A 130.2 . . ?
C3A C4A C34A 113.4 . . ?
C3A C4A S2A 106.8 . . ?
C34A C4A S2A 94.6 . . ?
C6A C5A S1A 119.3 . . ?
C8A C5A C6A 109.3 . . ?
C8A C5A S1A 131.3 . . ?
N2A C6A C5A 106.1 . . ?
O3A C6A C5A 126.8 . . ?
O3A C6A N2A 127.1 . . ?
N2A C7A C8A 106.7 . . ?
O4A C7A C8A 126.9 . . ?
O4A C7A N2A 126.4 . . ?
C5A C8A C7A 107.8 . . ?
C5A C8A S2A 133.5 . . ?
C7A C8A S2A 118.6 . . ?
C10A C9A C14A 121.5 . . ?
C10A C9A N1A 118.5 . . ?
C14A C9A N1A 120.0 . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A C9A 119.2 . . ?
C11A C10A H10A 120.4 . . ?
C10A C11A H11A 121.0 . . ?
C10A C11A C12A 118.0 . . ?
C12A C11A H11A 121.0 . . ?
C11A C12A N3A 117.9 . . ?
C13A C12A C11A 123.4 . . ?
C13A C12A N3A 118.6 . . ?
C12A C13A H13A 120.9 . . ?
C14A C13A C12A 118.2 . . ?
C14A C13A H13A 120.9 . . ?
C9A C14A H14A 120.2 . . ?
C13A C14A C9A 119.7 . . ?
C13A C14A H14A 120.2 . . ?
C16A C15A H15A 107.7 . . ?
C16A C15A C26A 111.5 . . ?
C26A C15A H15A 107.7 . . ?
N2A C15A H15A 107.7 . . ?
N2A C15A C16A 110.0 . . ?
N2A C15A C26A 112.1 . . ?
C15A C16A H16A 108.7 . . ?
C15A C16A H16B 108.7 . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A C15A 114.4 . . ?
C17A C16A H16A 108.7 . . ?
C17A C16A H16B 108.7 . . ?
C16A C17A H17A 108.8 . . ?
C16A C17A H17B 108.8 . . ?
C16A C17A C18A 113.9 . . ?
H17A C17A H17B 107.7 . . ?
C18A C17A H17A 108.8 . . ?
C18A C17A H17B 108.8 . . ?
C17A C18A H18A 108.8 . . ?
C17A C18A H18B 108.8 . . ?
H18A C18A H18B 107.7 . . ?
C19A C18A C17A 113.6 . . ?
C19A C18A H18A 108.8 . . ?
C19A C18A H18B 108.8 . . ?
C18A C19A H19A 109.3 . . ?
C18A C19A H19B 109.3 . . ?
C18A C19A C20A 111.6 . . ?
H19A C19A H19B 108.0 . . ?
C20A C19A H19A 109.3 . . ?
C20A C19A H19B 109.3 . . ?
C19A C20A H20A 108.5 . . ?
C19A C20A H20B 108.5 . . ?
C19A C20A C21A 115.0 . . ?
H20A C20A H20B 107.5 . . ?
C21A C20A H20A 108.5 . . ?
C21A C20A H20B 108.5 . . ?
C20A C21A H21A 109.4 . . ?
C20A C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
C22A C21A C20A 111.2 . . ?
C22A C21A H21A 109.4 . . ?
C22A C21A H21B 109.4 . . ?
C21A C22A H22A 108.6 . . ?
C21A C22A H22B 108.6 . . ?
C21A C22A C23A 114.4 . . ?
H22A C22A H22B 107.6 . . ?
C23A C22A H22A 108.6 . . ?
C23A C22A H22B 108.6 . . ?
C22A C23A H23A 109.1 . . ?
C22A C23A H23B 109.1 . . ?
H23A C23A H23B 107.8 . . ?
C24A C23A C22A 112.6 . . ?
C24A C23A H23A 109.1 . . ?
C24A C23A H23B 109.1 . . ?
C23A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C23A C24A C25A 113.8 . . ?
H24A C24A H24B 107.7 . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 109.1 . . ?
C24A C25A H25B 109.1 . . ?
H25A C25A H25B 107.9 . . ?
C26A C25A C24A 112.3 . . ?
C26A C25A H25A 109.1 . . ?
C26A C25A H25B 109.1 . . ?
C15A C26A H26A 109.2 . . ?
C15A C26A H26B 109.2 . . ?
C25A C26A C15A 112.0 . . ?
C25A C26A H26A 109.2 . . ?
C25A C26A H26B 109.2 . . ?
H26A C26A H26B 107.9 . . ?
C1A C27A H27A 111.4 . . ?
C28A C27A C1A 106.6 . . ?
C28A C27A H27A 111.4 . . ?
C40A C27A C1A 108.0 . . ?
C40A C27A H27A 111.4 . . ?
C40A C27A C28A 107.7 . . ?
C29A C28A C27A 124.0 . . ?
C29A C28A C33A 122.6 . . ?
C33A C28A C27A 112.0 . . ?
C28A C29A H29A 121.8 . . ?
C30A C29A C28A 116.4 . . ?
C30A C29A H29A 121.8 . . ?
C29A C30A H30A 118.7 . . ?
C29A C30A C31A 122.6 . . ?
C31A C30A H30A 118.7 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2 . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A H32A 121.0 . . ?
C31A C32A C33A 117.9 . . ?
C33A C32A H32A 121.0 . . ?
C28A C33A C34A 113.9 . . ?
C32A C33A C28A 120.2 . . ?
C32A C33A C34A 124.1 . . ?
C4A C34A H34A 111.6 . . ?
C33A C34A C4A 107.3 . . ?
C33A C34A H34A 111.6 . . ?
C33A C34A C35A 108.1 . . ?
C35A C34A C4A 106.4 . . ?
C35A C34A H34A 111.6 . . ?
C36A C35A C34A 125.9 . . ?
C36A C35A C40A 121.1 . . ?
C40A C35A C34A 113.0 . . ?
C35A C36A H36A 121.0 . . ?
C35A C36A C37A 117.9 . . ?
C37A C36A H36A 121.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 119.9 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 119.1 . . ?
C37A C38A C39A 121.8 . . ?
C39A C38A H38A 119.1 . . ?
C38A C39A H39A 120.6 . . ?
C40A C39A C38A 118.9 . . ?
C40A C39A H39A 120.6 . . ?
C35A C40A C27A 113.7 . . ?
C39A C40A C27A 125.5 . . ?
C39A C40A C35A 120.4 . . ?
C2A N1A C3A 110.3 . . ?
C2A N1A C9A 125.0 . . ?
C9A N1A C3A 124.6 . . ?
C6A N2A C7A 110.0 . . ?
C6A N2A C15A 125.9 . . ?
C7A N2A C15A 124.1 . . ?
O5A N3A C12A 118.5 . . ?
O5A N3A O6A 123.8 . . ?
O6A N3A C12A 117.7 . . ?
C5A S1A C1A 97.2 . . ?
C8A S2A C4A 96.0 . . ?

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
C1 C2 N1 C3 -16.4(9) . . . . ?
C1 C2 N1 C9 166.4(7) . . . . ?
C1 C4 S2 C8 -12.8(10) . . . . ?
C2 C1 C4 C3 1.1(9) . . . . ?
C2 C1 C4 S2 176.9(7) . . . . ?
C2 C1 S1 C5 -165.8(7) . . . . ?
C3 C4 S2 C8 162.6(7) . . . . ?
C4 C1 C2 N1 8.7(9) . . . . ?
C4 C1 C2 O1 171.2(8) . . . . ?
C4 C1 S1 C5 9.6(11) . . . . ?
C4 C3 N1 C2 16.9(9) . . . . ?
C4 C3 N1 C9 -165.9(7) . . . . ?
C5 C6 N2 C7 0.4(9) . . . . ?
C5 C6 N2 C15 179.0(7) . . . . ?
C5 C8 S2 C4 14.3(9) . . . . ?
C6 C5 C8 C7 -2.8(9) . . . . ?
C6 C5 C8 S2 174.1(6) . . . . ?
C6 C5 S1 C1 173.8(7) . . . . ?
C7 C8 S2 C4 -169.3(7) . . . . ?
C8 C5 C6 N2 1.5(9) . . . . ?
C8 C5 C6 O3 -179.8(8) . . . . ?
C8 C5 S1 C1 -6.8(10) . . . . ?
C8 C7 N2 C6 -2.0(8) . . . . ?
C8 C7 N2 C15 179.4(7) . . . . ?
C9 C10 C11 C12 0.1(11) . . . . ?
C10 C9 C14 C13 3.2(11) . . . . ?
C10 C9 N1 C2 35.0(11) . . . . ?
C10 C9 N1 C3 -141.8(8) . . . . ?
C10 C11 C12 C13 -0.5(12) . . . . ?
C10 C11 C12 N3 -178.3(7) . . . . ?
C11 C12 C13 C14 2.2(12) . . . . ?
C11 C12 N3 O5 -13.1(12) . . . . ?
C11 C12 N3 O6 162.8(8) . . . . ?
C12 C13 C14 C9 -3.5(11) . . . . ?
C13 C12 N3 O5 168.9(8) . . . . ?
C13 C12 N3 O6 -15.1(12) . . . . ?
C14 C9 C10 C11 -1.6(12) . . . . ?
C14 C9 N1 C2 -145.9(8) . . . . ?
C14 C9 N1 C3 37.2(11) . . . . ?
C15 C16 C17 C18 60.7(9) . . . . ?
C16 C15 C26 C25 78.2(9) . . . . ?
C16 C15 N2 C6 85.5(9) . . . . ?
C16 C15 N2 C7 -96.1(8) . . . . ?
C16 C17 C18 C19 62.6(9) . . . . ?
C17 C18 C19 C20 -157.5(7) . . . . ?
C18 C19 C20 C21 73.1(8) . . . . ?
C19 C20 C21 C22 75.5(9) . . . . ?
C20 C21 C22 C23 -161.9(8) . . . . ?
C21 C22 C23 C24 62.8(10) . . . . ?
C22 C23 C24 C25 64.1(9) . . . . ?
C23 C24 C25 C26 -160.8(7) . . . . ?
C24 C25 C26 C15 72.9(9) . . . . ?
C26 C15 C16 C17 -159.4(7) . . . . ?
C26 C15 N2 C6 -41.9(10) . . . . ?
C26 C15 N2 C7 136.6(7) . . . . ?
N1 C3 C4 C1 -10.8(9) . . . . ?
N1 C3 C4 S2 173.1(6) . . . . ?
N1 C9 C10 C11 177.5(7) . . . . ?
N1 C9 C14 C13 -175.8(7) . . . . ?
N2 C7 C8 C5 3.0(9) . . . . ?
N2 C7 C8 S2 -173.8(6) . . . . ?
N2 C15 C16 C17 73.7(9) . . . . ?
N2 C15 C26 C25 -156.2(7) . . . . ?
N3 C12 C13 C14 -179.9(7) . . . . ?
O1 C2 N1 C3 -178.4(8) . . . . ?
O1 C2 N1 C9 4.3(12) . . . . ?
O2 C3 C4 C1 -171.6(8) . . . . ?
O2 C3 C4 S2 12.2(12) . . . . ?
O2 C3 N1 C2 176.9(8) . . . . ?
O2 C3 N1 C9 -5.9(13) . . . . ?
O3 C6 N2 C7 -178.3(8) . . . . ?
O3 C6 N2 C15 0.4(14) . . . . ?
O4 C7 C8 C5 -176.0(8) . . . . ?
O4 C7 C8 S2 7.1(12) . . . . ?
O4 C7 N2 C6 177.1(8) . . . . ?
O4 C7 N2 C15 -1.6(12) . . . . ?
S1 C1 C2 N1 -174.7(6) . . . . ?
S1 C1 C2 O1 -12.3(12) . . . . ?
S1 C1 C4 C3 -174.7(8) . . . . ?
S1 C1 C4 S2 1.1(15) . . . . ?
S1 C5 C6 N2 -178.9(6) . . . . ?
S1 C5 C6 O3 -0.3(13) . . . . ?
S1 C5 C8 C7 177.7(7) . . . . ?
S1 C5 C8 S2 -5.4(13) . . . . ?
C27 C28 C29 C30 -178.9 . . . . ?
C27 C28 C33 C32 178.2 . . . . ?
C27 C28 C33 C34 -1.7 . . . . ?
C28 C27 C40 C35 0.0 . . . . ?
C28 C27 C40 C39 179.2 . . . . ?
C28 C29 C30 C31 1.2 . . . . ?
C28 C33 C34 C35 -0.3 . . . . ?
C29 C28 C33 C32 -2.0 . . . . ?
C29 C28 C33 C34 178.1 . . . . ?
C29 C30 C31 C32 -3.0 . . . . ?
C30 C31 C32 C33 2.2 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -179.7 . . . . ?
C32 C33 C34 C35 179.8 . . . . ?
C33 C28 C29 C30 1.3 . . . . ?
C33 C34 C35 C36 -180.0 . . . . ?
C33 C34 C35 C40 2.1 . . . . ?
C34 C35 C36 C37 178.7 . . . . ?
C34 C35 C40 C27 -2.0 . . . . ?
C34 C35 C40 C39 178.8 . . . . ?
C35 C36 C37 C38 2.0 . . . . ?
C36 C35 C40 C27 -180.0 . . . . ?
C36 C35 C40 C39 0.9 . . . . ?
C36 C37 C38 C39 2.0 . . . . ?
C37 C38 C39 C40 -4.6 . . . . ?
C38 C39 C40 C27 -176.1 . . . . ?
C38 C39 C40 C35 3.1 . . . . ?
C40 C27 C28 C29 -178.0 . . . . ?
C40 C27 C28 C33 1.8 . . . . ?
C40 C35 C36 C37 -3.3 . . . . ?
C1A C2A N1A C3A 30.8 . . . . ?
C1A C2A N1A C9A -152.0 . . . . ?
C1A C4A C34A C33A -58.0 . . . . ?
C1A C4A C34A C35A 57.5 . . . . ?
C1A C4A S2A C8A -17.4 . . . . ?
C1A C27A C28A C29A 104.6 . . . . ?
C1A C27A C28A C33A -62.0 . . . . ?
C1A C27A C40A C35A 59.5 . . . . ?
C1A C27A C40A C39A -113.3 . . . . ?
C2A C1A C4A C3A 5.3 . . . . ?
C2A C1A C4A C34A 125.9 . . . . ?
C2A C1A C4A S2A -120.6 . . . . ?
C2A C1A C27A C28A -60.0 . . . . ?
C2A C1A C27A C40A -175.5 . . . . ?
C3A C4A C34A C33A 56.2 . . . . ?
C3A C4A C34A C35A 171.7 . . . . ?
C3A C4A S2A C8A -142.0 . . . . ?
C4A C1A C2A N1A -21.4 . . . . ?
C4A C1A C2A O1A -175.1 . . . . ?
C4A C1A C27A C28A 58.1 . . . . ?
C4A C1A C27A C40A -57.4 . . . . ?
C4A C3A N1A C2A -27.2 . . . . ?
C4A C3A N1A C9A 155.7 . . . . ?
C4A C34A C35A C36A 114.7 . . . . ?
C4A C34A C35A C40A -61.9 . . . . ?
C5A C6A N2A C7A -1.0 . . . . ?
C5A C6A N2A C15A -179.2 . . . . ?
C5A C8A S2A C4A 22.3 . . . . ?
C6A C5A C8A C7A -1.6 . . . . ?
C6A C5A C8A S2A -177.0 . . . . ?
C6A C5A S1A C1A 150.9 . . . . ?
C7A C8A S2A C4A -152.7 . . . . ?
C8A C5A C6A N2A 1.7 . . . . ?
C8A C5A C6A O3A -177.4 . . . . ?
C8A C5A S1A C1A -29.8 . . . . ?
C8A C7A N2A C6A 0.1 . . . . ?
C8A C7A N2A C15A 178.3 . . . . ?
C9A C10A C11A C12A -1.2 . . . . ?
C10A C9A C14A C13A 0.9 . . . . ?
C10A C9A N1A C2A 34.0 . . . . ?
C10A C9A N1A C3A -149.2 . . . . ?
C10A C11A C12A C13A 0.3 . . . . ?
C10A C11A C12A N3A -178.2 . . . . ?
C11A C12A C13A C14A 1.2 . . . . ?
C11A C12A N3A O5A -12.2 . . . . ?
C11A C12A N3A O6A 166.8 . . . . ?
C12A C13A C14A C9A -1.8 . . . . ?
C13A C12A N3A O5A 169.2 . . . . ?
C13A C12A N3A O6A -11.8 . . . . ?
C14A C9A C10A C11A 0.6 . . . . ?
C14A C9A N1A C2A -145.7 . . . . ?
C14A C9A N1A C3A 31.1 . . . . ?
C15A C16A C17A C18A 59.7 . . . . ?
C16A C15A C26A C25A 79.6 . . . . ?
C16A C15A N2A C6A 82.7 . . . . ?
C16A C15A N2A C7A -95.3 . . . . ?
C16A C17A C18A C19A 63.5 . . . . ?
C17A C18A C19A C20A -161.9 . . . . ?
C18A C19A C20A C21A 73.4 . . . . ?
C19A C20A C21A C22A 72.9 . . . . ?
C20A C21A C22A C23A -160.1 . . . . ?
C21A C22A C23A C24A 66.5 . . . . ?
C22A C23A C24A C25A 59.8 . . . . ?
C23A C24A C25A C26A -162.0 . . . . ?
C24A C25A C26A C15A 74.0 . . . . ?
C26A C15A C16A C17A -160.7 . . . . ?
C26A C15A N2A C6A -42.0 . . . . ?
C26A C15A N2A C7A 140.0 . . . . ?
C27A C1A C2A N1A 98.1 . . . . ?
C27A C1A C2A O1A -55.6 . . . . ?
C27A C1A C4A C3A -120.9 . . . . ?
C27A C1A C4A C34A -0.3 . . . . ?
C27A C1A C4A S2A 113.2 . . . . ?
C27A C28A C29A C30A -163.0 . . . . ?
C27A C28A C33A C32A 166.3 . . . . ?
C27A C28A C33A C34A 1.1 . . . . ?
C28A C27A C40A C35A -55.3 . . . . ?
C28A C27A C40A C39A 132.0 . . . . ?
C28A C29A C30A C31A -3.1 . . . . ?
C28A C33A C34A C4A 60.2 . . . . ?
C28A C33A C34A C35A -54.2 . . . . ?
C29A C28A C33A C32A -0.6 . . . . ?
C29A C28A C33A C34A -165.8 . . . . ?
C29A C30A C31A C32A 2.3 . . . . ?
C30A C31A C32A C33A -0.5 . . . . ?
C31A C32A C33A C28A -0.3 . . . . ?
C31A C32A C33A C34A 163.3 . . . . ?
C32A C33A C34A C4A -104.4 . . . . ?
C32A C33A C34A C35A 141.2 . . . . ?
C33A C28A C29A C30A 2.2 . . . . ?
C33A C34A C35A C36A -130.3 . . . . ?
C33A C34A C35A C40A 53.0 . . . . ?
C34A C4A S2A C8A 101.9 . . . . ?
C34A C35A C36A C37A -174.2 . . . . ?
C34A C35A C40A C27A 2.1 . . . . ?
C34A C35A C40A C39A 175.2 . . . . ?
C35A C36A C37A C38A -1.6 . . . . ?
C36A C35A C40A C27A -174.8 . . . . ?
C36A C35A C40A C39A -1.6 . . . . ?
C36A C37A C38A C39A 0.5 . . . . ?
C37A C38A C39A C40A 0.2 . . . . ?
C38A C39A C40A C27A 172.7 . . . . ?
C38A C39A C40A C35A 0.4 . . . . ?
C40A C27A C28A C29A -139.7 . . . . ?
C40A C27A C28A C33A 53.7 . . . . ?
C40A C35A C36A C37A 2.2 . . . . ?
N1A C3A C4A C1A 11.9 . . . . ?
N1A C3A C4A C34A -105.6 . . . . ?
N1A C3A C4A S2A 151.7 . . . . ?
N1A C9A C10A C11A -179.1 . . . . ?
N1A C9A C14A C13A -179.4 . . . . ?
N2A C7A C8A C5A 1.0 . . . . ?
N2A C7A C8A S2A 177.2 . . . . ?
N2A C15A C16A C17A 74.3 . . . . ?
N2A C15A C26A C25A -156.5 . . . . ?
N3A C12A C13A C14A 179.7 . . . . ?
O1A C2A N1A C3A -178.4 . . . . ?
O1A C2A N1A C9A -1.3 . . . . ?
O2A C3A C4A C1A 168.3 . . . . ?
O2A C3A C4A C34A 50.8 . . . . ?
O2A C3A C4A S2A -52.0 . . . . ?
O2A C3A N1A C2A 178.8 . . . . ?
O2A C3A N1A C9A 1.6 . . . . ?
O3A C6A N2A C7A 178.0 . . . . ?
O3A C6A N2A C15A -0.2 . . . . ?
O4A C7A C8A C5A -178.2 . . . . ?
O4A C7A C8A S2A -2.0 . . . . ?
O4A C7A N2A C6A 179.2 . . . . ?
O4A C7A N2A C15A -2.5 . . . . ?
S1A C1A C2A N1A -147.3 . . . . ?
S1A C1A C2A O1A 59.0 . . . . ?
S1A C1A C4A C3A 118.2 . . . . ?
S1A C1A C4A C34A -121.1 . . . . ?
S1A C1A C4A S2A -7.7 . . . . ?
S1A C1A C27A C28A -172.1 . . . . ?
S1A C1A C27A C40A 72.4 . . . . ?
S1A C5A C6A N2A -178.8 . . . . ?
S1A C5A C6A O3A 2.1 . . . . ?
S1A C5A C8A C7A 179.0 . . . . ?
S1A C5A C8A S2A 3.6 . . . . ?
S2A C4A C34A C33A 166.7 . . . . ?
S2A C4A C34A C35A -77.8 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_27h_16db119_dabna_27h50wb
_database_code_depnum_ccdc_archive 'CCDC 2006413'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.39(C26 H25 N3 O6 S2), 0.39(C14 H10), 0.61(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.6371(10)
_cell_length_b                   7.3237(4)
_cell_length_c                   20.8484(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.123(3)
_cell_angle_gamma                90
_cell_volume                     3442.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3722
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4032
_reflns_number_total             6051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         6051
_refine_ls_number_restraints     576
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.1098
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0010P)²+12.0095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C15
\\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23
\\sim C24 \\sim C25 \\sim C26 \\sim N1 \\sim N2 \\sim N3 \\sim O1 \\sim O2
\\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim S1 \\sim S2: within 2A with sigma of
0.0025 and sigma for terminal atoms of 0.005
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim N1A \\sim N2A \\sim N3A \\sim O1A
\\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A \\sim S1A \\sim S2A: within
2A with sigma of 0.0025 and sigma for terminal atoms of 0.005
3. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C33A)=Sof(C32A)=Sof(H32A)=
 Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=Sof(H25D)=Sof(C26)=
 Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=
 Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=Sof(H29)=
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=
 Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
4.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C24(H24C,H24D), C25(H25C,H25D), C26(H26C,H26D),
 C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,H18B), C19A(H19A,H19B), C20A(H20A,
 H20B), C21A(H21A,H21B), C22A(H22A,H22B), C23A(H23A,H23B), C24A(H24A,H24B),
 C25A(H25A,H25B), C26A(H26A,H26B)
4.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C22(H22), C23(H23), C27(H27),
 C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38),
  C39(H39), C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C32A(H32A),
 C31A(H31A), C30A(H30A), C29A(H29A), C36A(H36A), C37A(H37A), C38A(H38A),
 C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1781(2) 0.4011(8) 0.5751(3) 0.0292(15) Uani 0.391(5) 1 d . U P A 1
C2 C 0.1242(2) 0.4006(9) 0.5287(3) 0.0285(18) Uani 0.391(5) 1 d G U P A 1
C3 C 0.2048(3) 0.4854(9) 0.4755(2) 0.0290(18) Uani 0.391(5) 1 d G U P A 1
C4 C 0.2250(2) 0.4509(7) 0.5446(2) 0.0300(16) Uani 0.391(5) 1 d G U P A 1
C5 C 0.2441(2) 0.3885(7) 0.6823(2) 0.0321(16) Uani 0.391(5) 1 d G U P A 1
C6 C 0.2627(2) 0.3663(8) 0.7530(2) 0.0332(18) Uani 0.391(5) 1 d G U P A 1
C7 C 0.3427(2) 0.4617(6) 0.7025(2) 0.0327(17) Uani 0.391(5) 1 d G U P A 1
C8 C 0.2909(2) 0.4402(6) 0.6531(2) 0.0327(16) Uani 0.391(5) 1 d G U P A 1
C9 C 0.1065(3) 0.4453(10) 0.4093(3) 0.021(3) Uani 0.391(5) 1 d G U P A 1
C10 C 0.0471(3) 0.4917(12) 0.4089(3) 0.025(3) Uani 0.391(5) 1 d G U P A 1
H10 H 0.031102 0.524480 0.447857 0.030 Uiso 0.391(5) 1 calc R . P A 1
C11 C 0.0114(3) 0.4904(13) 0.3519(4) 0.027(3) Uani 0.391(5) 1 d G U P A 1
H11 H -0.029478 0.520914 0.351034 0.032 Uiso 0.391(5) 1 calc R . P A 1
C12 C 0.0361(4) 0.4439(13) 0.2963(3) 0.026(3) Uani 0.391(5) 1 d G U P A 1
C13 C 0.0947(4) 0.3978(13) 0.2959(3) 0.026(3) Uani 0.391(5) 1 d G U P A 1
H13 H 0.110566 0.366181 0.256706 0.031 Uiso 0.391(5) 1 calc R . P A 1
C14 C 0.1303(3) 0.3977(12) 0.3529(3) 0.025(3) Uani 0.391(5) 1 d G U P A 1
H14 H 0.170986 0.365209 0.353490 0.029 Uiso 0.391(5) 1 calc R . P A 1
C15 C 0.3612(2) 0.4581(7) 0.8270(2) 0.0349(18) Uani 0.391(5) 1 d G U P A 1
H15 H 0.391652 0.546587 0.814229 0.042 Uiso 0.391(5) 1 calc R . P A 1
C16 C 0.3953(3) 0.2839(8) 0.8415(3) 0.035(2) Uani 0.391(5) 1 d G U P A 1
H16C H 0.366831 0.181255 0.835724 0.042 Uiso 0.391(5) 1 calc R . P A 1
H16D H 0.410030 0.286433 0.887686 0.042 Uiso 0.391(5) 1 calc R . P A 1
C17 C 0.4491(3) 0.2381(8) 0.8023(3) 0.035(2) Uani 0.391(5) 1 d G U P A 1
H17C H 0.466286 0.120116 0.817758 0.041 Uiso 0.391(5) 1 calc R . P A 1
H17D H 0.434354 0.222480 0.756472 0.041 Uiso 0.391(5) 1 calc R . P A 1
C18 C 0.4969(2) 0.3785(10) 0.8067(3) 0.035(2) Uani 0.391(5) 1 d G U P A 1
H18C H 0.478774 0.497316 0.793635 0.041 Uiso 0.391(5) 1 calc R . P A 1
H18D H 0.525189 0.347115 0.774852 0.041 Uiso 0.391(5) 1 calc R . P A 1
C19 C 0.5329(2) 0.4046(11) 0.8734(3) 0.035(2) Uani 0.391(5) 1 d G U P A 1
H19C H 0.505694 0.390042 0.907668 0.042 Uiso 0.391(5) 1 calc R . P A 1
H19D H 0.563154 0.306901 0.879176 0.042 Uiso 0.391(5) 1 calc R . P A 1
C20 C 0.5645(2) 0.5928(12) 0.8821(3) 0.036(2) Uani 0.391(5) 1 d G U P A 1
H20C H 0.588035 0.614779 0.845027 0.043 Uiso 0.391(5) 1 calc R . P A 1
H20D H 0.592269 0.589634 0.921542 0.043 Uiso 0.391(5) 1 calc R . P A 1
C21 C 0.5198(3) 0.7543(10) 0.8872(3) 0.038(2) Uani 0.391(5) 1 d G U P A 1
H21C H 0.487813 0.746111 0.851690 0.045 Uiso 0.391(5) 1 calc R . P A 1
H21D H 0.540591 0.872084 0.883227 0.045 Uiso 0.391(5) 1 calc R . P A 1
C22 C 0.4914(3) 0.7466(10) 0.9552(3) 0.039(2) Uani 0.391(5) 1 d G U P A 1
H22 H 0.503260 0.671996 0.991380 0.047 Uiso 0.391(5) 1 calc R . P A 1
C23 C 0.4481(3) 0.8674(10) 0.9493(3) 0.041(2) Uani 0.391(5) 1 d G U P A 1
H23 H 0.450139 0.975323 0.974702 0.049 Uiso 0.391(5) 1 calc R . P A 1
C24 C 0.3964(3) 0.8327(9) 0.9029(3) 0.040(2) Uani 0.391(5) 1 d G U P A 1
H24C H 0.408504 0.827121 0.858522 0.048 Uiso 0.391(5) 1 calc R . P A 1
H24D H 0.366467 0.930564 0.905136 0.048 Uiso 0.391(5) 1 calc R . P A 1
C25 C 0.3675(3) 0.6233(10) 0.9249(2) 0.039(2) Uani 0.391(5) 1 d G U P A 1
H25C H 0.399629 0.531638 0.931639 0.046 Uiso 0.391(5) 1 calc R . P A 1
H25D H 0.348175 0.635954 0.965410 0.046 Uiso 0.391(5) 1 calc R . P A 1
C26 C 0.3250(2) 0.5669(10) 0.8735(2) 0.037(2) Uani 0.391(5) 1 d G U P A 1
H26C H 0.305856 0.674206 0.851573 0.044 Uiso 0.391(5) 1 calc R . P A 1
H26D H 0.294025 0.489136 0.890105 0.044 Uiso 0.391(5) 1 calc R . P A 1
N1 N 0.1436(3) 0.4465(9) 0.4686(3) 0.0271(19) Uani 0.391(5) 1 d G U P A 1
N2 N 0.3221(2) 0.4130(7) 0.7614(2) 0.0329(17) Uani 0.391(5) 1 d G U P A 1
N3 N -0.0017(4) 0.4474(15) 0.2352(3) 0.101(7) Uani 0.391(5) 1 d G U P A 1
O1 O 0.0749(2) 0.3583(11) 0.5398(3) 0.030(3) Uani 0.391(5) 1 d G U P A 1
O2 O 0.2356(3) 0.5269(11) 0.4338(2) 0.033(3) Uani 0.391(5) 1 d G U P A 1
O3 O 0.2318(2) 0.3156(10) 0.7934(2) 0.038(3) Uani 0.391(5) 1 d G U P A 1
O4 O 0.3919(2) 0.5107(8) 0.6940(2) 0.035(3) Uani 0.391(5) 1 d G U P A 1
O5 O -0.0553(4) 0.4586(16) 0.2366(4) 0.105(7) Uani 0.391(5) 1 d G U P A 1
O6 O 0.0224(4) 0.4376(16) 0.1853(3) 0.101(7) Uani 0.391(5) 1 d G U P A 1
S1 S 0.1707(2) 0.3451(9) 0.6541(3) 0.0308(15) Uani 0.391(5) 1 d G U P A 1
S2 S 0.2987(2) 0.4758(8) 0.5711(2) 0.0340(16) Uani 0.391(5) 1 d G U P A 1
C27 C 0.1267(3) 0.8363(12) 0.6139(4) 0.033(2) Uani 0.391(5) 1 d . U P A 1
H27 H 0.090182 0.798470 0.628823 0.040 Uiso 0.391(5) 1 calc R . P A 1
C28 C 0.1283(3) 0.8775(10) 0.5496(4) 0.041(3) Uani 0.391(5) 1 d G U P A 1
C29 C 0.0772(4) 0.8691(15) 0.5045(5) 0.047(3) Uani 0.391(5) 1 d G U P A 1
H29 H 0.040238 0.833469 0.518906 0.056 Uiso 0.391(5) 1 calc R . P A 1
C30 C 0.0801(5) 0.9108(16) 0.4413(4) 0.051(3) Uani 0.391(5) 1 d G U P A 1
H30 H 0.045226 0.906093 0.412300 0.062 Uiso 0.391(5) 1 calc R . P A 1
C31 C 0.1338(6) 0.9604(16) 0.4190(4) 0.054(3) Uani 0.391(5) 1 d G U P A 1
H31 H 0.135557 0.985604 0.374510 0.065 Uiso 0.391(5) 1 calc R . P A 1
C32 C 0.1833(5) 0.9734(15) 0.4592(4) 0.050(3) Uani 0.391(5) 1 d G U P A 1
H32 H 0.219229 1.010000 0.442673 0.060 Uiso 0.391(5) 1 calc R . P A 1
C33 C 0.1833(4) 0.9334(10) 0.5262(3) 0.043(3) Uani 0.391(5) 1 d G U P A 1
C34 C 0.2330(3) 0.9473(11) 0.5703(4) 0.042(3) Uani 0.391(5) 1 d G U P A 1
H34 H 0.269432 0.985536 0.555416 0.050 Uiso 0.391(5) 1 calc R . P A 1
C35 C 0.2313(3) 0.9078(10) 0.6350(4) 0.042(3) Uani 0.391(5) 1 d G U P A 1
C36 C 0.2821(4) 0.9237(14) 0.6804(5) 0.043(3) Uani 0.391(5) 1 d G U P A 1
H36 H 0.318939 0.960141 0.665826 0.052 Uiso 0.391(5) 1 calc R . P A 1
C37 C 0.2791(5) 0.8881(15) 0.7436(5) 0.044(3) Uani 0.391(5) 1 d G U P A 1
H37 H 0.313598 0.900206 0.772728 0.053 Uiso 0.391(5) 1 calc R . P A 1
C38 C 0.2252(6) 0.8332(16) 0.7666(4) 0.044(3) Uani 0.391(5) 1 d G U P A 1
H38 H 0.223045 0.813768 0.811420 0.052 Uiso 0.391(5) 1 calc R . P A 1
C39 C 0.1763(5) 0.8080(15) 0.7249(4) 0.042(3) Uani 0.391(5) 1 d G U P A 1
H39 H 0.141031 0.762468 0.740663 0.050 Uiso 0.391(5) 1 calc R . P A 1
C40 C 0.1764(4) 0.8482(10) 0.6578(4) 0.039(3) Uani 0.391(5) 1 d G U P A 1
C1A C 0.1677(4) 0.5064(15) 0.5829(5) 0.0418(12) Uani 0.609(5) 1 d . U P A 2
C2A C 0.1241(4) 0.4215(15) 0.5307(5) 0.0397(14) Uani 0.609(5) 1 d . U P A 2
C3A C 0.2046(4) 0.5122(15) 0.4776(5) 0.0398(14) Uani 0.609(5) 1 d . U P A 2
C4A C 0.2217(4) 0.5608(15) 0.5471(5) 0.0426(13) Uani 0.609(5) 1 d . U P A 2
C5A C 0.2447(4) 0.3939(14) 0.6815(5) 0.0382(13) Uani 0.609(5) 1 d . U P A 2
C6A C 0.2624(4) 0.3925(14) 0.7526(5) 0.0350(14) Uani 0.609(5) 1 d . U P A 2
C7A C 0.3409(4) 0.4978(13) 0.7014(4) 0.0321(13) Uani 0.609(5) 1 d . U P A 2
C8A C 0.2918(4) 0.4526(14) 0.6518(5) 0.0383(13) Uani 0.609(5) 1 d . U P A 2
C9A C 0.1111(5) 0.4328(16) 0.4107(5) 0.0355(16) Uani 0.609(5) 1 d . U P A 2
C10A C 0.0520(5) 0.4890(16) 0.4070(5) 0.0373(18) Uani 0.609(5) 1 d . U P A 2
H10A H 0.034692 0.529307 0.444411 0.045 Uiso 0.609(5) 1 calc R . P A 2
C11A C 0.0192(5) 0.4848(17) 0.3481(5) 0.0382(18) Uani 0.609(5) 1 d . U P A 2
H11A H -0.020801 0.525340 0.344089 0.046 Uiso 0.609(5) 1 calc R . P A 2
C12A C 0.0451(5) 0.4213(18) 0.2952(5) 0.0381(17) Uani 0.609(5) 1 d . U P A 2
C13A C 0.1031(5) 0.3634(17) 0.2989(5) 0.0362(18) Uani 0.609(5) 1 d . U P A 2
H13A H 0.120163 0.321122 0.261581 0.043 Uiso 0.609(5) 1 calc R . P A 2
C14A C 0.1360(5) 0.3678(17) 0.3577(5) 0.0356(18) Uani 0.609(5) 1 d . U P A 2
H14A H 0.175922 0.326006 0.361522 0.043 Uiso 0.609(5) 1 calc R . P A 2
C15A C 0.3559(4) 0.4542(13) 0.8210(4) 0.0315(13) Uani 0.609(5) 1 d . U P A 2
H15A H 0.390371 0.537518 0.816889 0.038 Uiso 0.609(5) 1 calc R . P A 2
C16A C 0.3804(4) 0.2665(13) 0.8416(5) 0.0324(14) Uani 0.609(5) 1 d . U P A 2
H16A H 0.347658 0.176395 0.837406 0.039 Uiso 0.609(5) 1 calc R . P A 2
H16B H 0.395691 0.271547 0.887560 0.039 Uiso 0.609(5) 1 calc R . P A 2
C17A C 0.4301(4) 0.2015(13) 0.8018(4) 0.0323(15) Uani 0.609(5) 1 d . U P A 2
H17A H 0.413874 0.191817 0.756267 0.039 Uiso 0.609(5) 1 calc R . P A 2
H17B H 0.442172 0.077325 0.816509 0.039 Uiso 0.609(5) 1 calc R . P A 2
C18A C 0.4859(4) 0.3232(14) 0.8051(4) 0.0313(15) Uani 0.609(5) 1 d . U P A 2
H18A H 0.513862 0.271183 0.776078 0.038 Uiso 0.609(5) 1 calc R . P A 2
H18B H 0.474194 0.445831 0.788417 0.038 Uiso 0.609(5) 1 calc R . P A 2
C19A C 0.5180(4) 0.3448(13) 0.8714(4) 0.0318(15) Uani 0.609(5) 1 d . U P A 2
H19A H 0.542228 0.234351 0.881494 0.038 Uiso 0.609(5) 1 calc R . P A 2
H19B H 0.488209 0.352806 0.903325 0.038 Uiso 0.609(5) 1 calc R . P A 2
C20A C 0.5584(4) 0.5135(13) 0.8786(4) 0.0330(15) Uani 0.609(5) 1 d . U P A 2
H20A H 0.586074 0.498933 0.917795 0.040 Uiso 0.609(5) 1 calc R . P A 2
H20B H 0.582358 0.519472 0.841207 0.040 Uiso 0.609(5) 1 calc R . P A 2
C21A C 0.5252(4) 0.6910(14) 0.8832(4) 0.0347(15) Uani 0.609(5) 1 d . U P A 2
H21A H 0.551993 0.792508 0.873704 0.042 Uiso 0.609(5) 1 calc R . P A 2
H21B H 0.491464 0.691889 0.849566 0.042 Uiso 0.609(5) 1 calc R . P A 2
C22A C 0.5022(4) 0.7260(14) 0.9463(5) 0.0355(15) Uani 0.609(5) 1 d . U P A 2
H22A H 0.535519 0.775327 0.975224 0.043 Uiso 0.609(5) 1 calc R . P A 2
H22B H 0.491825 0.606071 0.964174 0.043 Uiso 0.609(5) 1 calc R . P A 2
C23A C 0.4454(4) 0.8613(14) 0.9521(5) 0.0370(15) Uani 0.609(5) 1 d . U P A 2
H23A H 0.437983 0.872630 0.998006 0.044 Uiso 0.609(5) 1 calc R . P A 2
H23B H 0.455334 0.984253 0.936494 0.044 Uiso 0.609(5) 1 calc R . P A 2
C24A C 0.3880(4) 0.7937(13) 0.9133(4) 0.0333(15) Uani 0.609(5) 1 d . U P A 2
H24A H 0.357349 0.889273 0.915854 0.040 Uiso 0.609(5) 1 calc R . P A 2
H24B H 0.396147 0.783798 0.867607 0.040 Uiso 0.609(5) 1 calc R . P A 2
C25A C 0.3632(4) 0.6248(14) 0.9316(4) 0.0329(15) Uani 0.609(5) 1 d . U P A 2
H25A H 0.339314 0.647892 0.968279 0.039 Uiso 0.609(5) 1 calc R . P A 2
H25B H 0.396066 0.542393 0.947027 0.039 Uiso 0.609(5) 1 calc R . P A 2
C26A C 0.3228(4) 0.5220(13) 0.8776(4) 0.0318(14) Uani 0.609(5) 1 d . U P A 2
H26A H 0.304164 0.416027 0.897252 0.038 Uiso 0.609(5) 1 calc R . P A 2
H26B H 0.290656 0.605297 0.860729 0.038 Uiso 0.609(5) 1 calc R . P A 2
C27A C 0.1387(5) 0.6914(16) 0.6125(5) 0.051(3) Uani 0.609(5) 1 d . . P A 2
H27A H 0.103493 0.662248 0.636450 0.062 Uiso 0.609(5) 1 calc R . P A 2
C33A C 0.1706(5) 0.8604(14) 0.5217(5) 0.040(3) Uani 0.609(5) 1 d . . P A 2
C32A C 0.1621(5) 0.9415(16) 0.4607(6) 0.048(3) Uani 0.609(5) 1 d . . P A 2
H32A H 0.195273 0.978459 0.438954 0.057 Uiso 0.609(5) 1 calc R . P A 2
C31A C 0.1059(5) 0.9669(16) 0.4329(5) 0.048(3) Uani 0.609(5) 1 d . . P A 2
H31A H 0.099966 1.016764 0.390791 0.058 Uiso 0.609(5) 1 calc R . P A 2
C30A C 0.0570(5) 0.9200(17) 0.4660(6) 0.054(3) Uani 0.609(5) 1 d . . P A 2
H30A H 0.018023 0.942525 0.446699 0.065 Uiso 0.609(5) 1 calc R . P A 2
C29A C 0.0647(5) 0.8409(15) 0.5266(6) 0.046(3) Uani 0.609(5) 1 d . . P A 2
H29A H 0.031428 0.807651 0.548689 0.055 Uiso 0.609(5) 1 calc R . P A 2
C28A C 0.1222(5) 0.8110(15) 0.5546(5) 0.039(3) Uani 0.609(5) 1 d . . P A 2
C34A C 0.2283(4) 0.7900(17) 0.5525(5) 0.056(3) Uani 0.609(5) 1 d . . P A 2
H34A H 0.262594 0.835444 0.529836 0.067 Uiso 0.609(5) 1 calc R . P A 2
C35A C 0.2355(4) 0.8345(15) 0.6225(5) 0.042(3) Uani 0.609(5) 1 d . . P A 2
C36A C 0.2856(5) 0.9043(16) 0.6552(5) 0.046(3) Uani 0.609(5) 1 d . . P A 2
H36A H 0.319008 0.935650 0.632959 0.055 Uiso 0.609(5) 1 calc R . P A 2
C37A C 0.2867(5) 0.9281(17) 0.7203(5) 0.045(3) Uani 0.609(5) 1 d . . P A 2
H37A H 0.321045 0.979494 0.742862 0.054 Uiso 0.609(5) 1 calc R . P A 2
C38A C 0.2400(6) 0.8807(16) 0.7541(5) 0.046(3) Uani 0.609(5) 1 d . . P A 2
H38A H 0.242176 0.898309 0.799386 0.055 Uiso 0.609(5) 1 calc R . P A 2
C39A C 0.1885(6) 0.8050(19) 0.7210(6) 0.051(4) Uani 0.609(5) 1 d . . P A 2
H39A H 0.155659 0.769542 0.743399 0.061 Uiso 0.609(5) 1 calc R . P A 2
C40A C 0.1874(5) 0.7842(16) 0.6553(5) 0.045(3) Uani 0.609(5) 1 d . . P A 2
N1A N 0.1454(4) 0.4495(12) 0.4711(4) 0.0368(14) Uani 0.609(5) 1 d . U P A 2
N2A N 0.3203(3) 0.4549(11) 0.7610(4) 0.0306(12) Uani 0.609(5) 1 d . U P A 2
N3A N 0.0080(5) 0.4282(13) 0.2333(4) 0.0404(18) Uani 0.609(5) 1 d . U P A 2
O1A O 0.0764(3) 0.3601(12) 0.5401(4) 0.042(2) Uani 0.609(5) 1 d . U P A 2
O2A O 0.2350(3) 0.5413(12) 0.4348(3) 0.044(2) Uani 0.609(5) 1 d . U P A 2
O3A O 0.2321(3) 0.3450(12) 0.7939(4) 0.042(2) Uani 0.609(5) 1 d . U P A 2
O4A O 0.3887(3) 0.5614(10) 0.6933(3) 0.0251(16) Uani 0.609(5) 1 d . U P A 2
O5A O -0.0453(5) 0.4402(13) 0.2325(4) 0.054(2) Uani 0.609(5) 1 d . U P A 2
O6A O 0.0346(5) 0.4093(14) 0.1853(4) 0.052(2) Uani 0.609(5) 1 d . U P A 2
S1A S 0.1756(2) 0.3298(8) 0.6467(2) 0.0421(11) Uani 0.609(5) 1 d . U P A 2
S2A S 0.2952(2) 0.4771(7) 0.5696(2) 0.0458(12) Uani 0.609(5) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4882 . ?
C1 C4 1.3348 . ?
C1 S1 1.7196 . ?
C2 N1 1.4053 . ?
C2 O1 1.2009 . ?
C3 C4 1.4943 . ?
C3 N1 1.4084 . ?
C3 O2 1.2008 . ?
C4 S2 1.7196 . ?
C5 C6 1.5056 . ?
C5 C8 1.3232 . ?
C5 S1 1.7414 . ?
C6 N2 1.3844 . ?
C6 O3 1.2016 . ?
C7 C8 1.4963 . ?
C7 N2 1.3984 . ?
C7 O4 1.1980 . ?
C8 S2 1.7541 . ?
C9 C10 1.3846 . ?
C9 C14 1.3823 . ?
C9 N1 1.4323 . ?
C10 H10 0.9500 . ?
C10 C11 1.3763 . ?
C11 H11 0.9500 . ?
C11 C12 1.3744 . ?
C12 C13 1.3701 . ?
C12 N3 1.4690 . ?
C13 H13 0.9500 . ?
C13 C14 1.3751 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5080 . ?
C15 C26 1.5453 . ?
C15 N2 1.5950 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5627 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.4900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5595 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5559 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5674 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.6075 . ?
C22 H22 0.9500 . ?
C22 C23 1.3194 . ?
C23 H23 0.9500 . ?
C23 C24 1.4720 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.7439 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.4345 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2190 . ?
N3 O6 1.2195 . ?
C27 H27 0.9500 . ?
C27 C28 1.3787 . ?
C27 C40 1.3884 . ?
C28 C29 1.4267 . ?
C28 C33 1.4355 . ?
C29 H29 0.9500 . ?
C29 C30 1.3597 . ?
C30 H30 0.9500 . ?
C30 C31 1.3891 . ?
C31 H31 0.9500 . ?
C31 C32 1.3410 . ?
C32 H32 0.9500 . ?
C32 C33 1.4276 . ?
C33 C34 1.3913 . ?
C34 H34 0.9500 . ?
C34 C35 1.3822 . ?
C35 C36 1.4273 . ?
C35 C40 1.4378 . ?
C36 H36 0.9500 . ?
C36 C37 1.3505 . ?
C37 H37 0.9500 . ?
C37 C38 1.4099 . ?
C38 H38 0.9500 . ?
C38 C39 1.3586 . ?
C39 H39 0.9500 . ?
C39 C40 1.4296 . ?
C1A C2A 1.534(13) . ?
C1A C4A 1.540(12) . ?
C1A C27A 1.650(15) . ?
C1A S1A 1.852(11) . ?
C2A N1A 1.389(11) . ?
C2A O1A 1.200(10) . ?
C3A C4A 1.510(13) . ?
C3A N1A 1.412(11) . ?
C3A O2A 1.193(10) . ?
C4A C34A 1.688(16) . ?
C4A S2A 1.796(10) . ?
C5A C6A 1.500(12) . ?
C5A C8A 1.351(11) . ?
C5A S1A 1.729(9) . ?
C6A N2A 1.385(11) . ?
C6A O3A 1.200(10) . ?
C7A C8A 1.487(12) . ?
C7A N2A 1.401(10) . ?
C7A O4A 1.202(9) . ?
C8A S2A 1.730(9) . ?
C9A C10A 1.395(12) . ?
C9A C14A 1.370(12) . ?
C9A N1A 1.426(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.377(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.376(12) . ?
C12A C13A 1.376(12) . ?
C12A N3A 1.476(12) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.377(12) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.530(12) . ?
C15A C26A 1.535(11) . ?
C15A N2A 1.426(11) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.532(11) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.543(12) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.512(11) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.537(12) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.509(12) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.481(12) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.637(13) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.549(12) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.424(12) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.575(12) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.510(14) . ?
C27A C40A 1.516(14) . ?
C33A C32A 1.400(14) . ?
C33A C28A 1.392(13) . ?
C33A C34A 1.495(14) . ?
C32A H32A 0.9500 . ?
C32A C31A 1.363(14) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.399(14) . ?
C30A H30A 0.9500 . ?
C30A C29A 1.387(14) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.396(14) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.490(14) . ?
C35A C36A 1.368(13) . ?
C35A C40A 1.386(13) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.368(13) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.365(14) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.414(15) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.376(14) . ?
N3A O5A 1.209(9) . ?
N3A O6A 1.220(9) . ?

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
C2 C1 S1 118.5 . . ?
C4 C1 C2 109.4 . . ?
C4 C1 S1 132.1 . . ?
N1 C2 C1 105.9 . . ?
O1 C2 C1 126.8 . . ?
O1 C2 N1 127.2 . . ?
N1 C3 C4 106.1 . . ?
O2 C3 C4 126.5 . . ?
O2 C3 N1 127.3 . . ?
C1 C4 C3 108.5 . . ?
C1 C4 S2 131.7 . . ?
C3 C4 S2 119.8 . . ?
C6 C5 S1 119.1 . . ?
C8 C5 C6 108.4 . . ?
C8 C5 S1 132.6 . . ?
N2 C6 C5 106.3 . . ?
O3 C6 C5 126.2 . . ?
O3 C6 N2 127.5 . . ?
N2 C7 C8 106.0 . . ?
O4 C7 C8 127.7 . . ?
O4 C7 N2 126.3 . . ?
C5 C8 C7 109.0 . . ?
C5 C8 S2 130.1 . . ?
C7 C8 S2 120.9 . . ?
C10 C9 N1 120.0 . . ?
C14 C9 C10 120.6 . . ?
C14 C9 N1 119.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.5 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 N3 118.5 . . ?
C13 C12 C11 122.2 . . ?
C13 C12 N3 119.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.5 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 104.4 . . ?
C16 C15 C26 126.9 . . ?
C16 C15 N2 103.4 . . ?
C26 C15 H15 104.4 . . ?
C26 C15 N2 111.2 . . ?
N2 C15 H15 104.4 . . ?
C15 C16 H16C 107.6 . . ?
C15 C16 H16D 107.6 . . ?
C15 C16 C17 119.0 . . ?
H16C C16 H16D 107.0 . . ?
C17 C16 H16C 107.6 . . ?
C17 C16 H16D 107.6 . . ?
C16 C17 H17C 108.6 . . ?
C16 C17 H17D 108.6 . . ?
H17C C17 H17D 107.6 . . ?
C18 C17 C16 114.6 . . ?
C18 C17 H17C 108.6 . . ?
C18 C17 H17D 108.6 . . ?
C17 C18 H18C 108.0 . . ?
C17 C18 H18D 108.0 . . ?
C17 C18 C19 117.3 . . ?
H18C C18 H18D 107.2 . . ?
C19 C18 H18C 108.0 . . ?
C19 C18 H18D 108.0 . . ?
C18 C19 H19C 108.7 . . ?
C18 C19 H19D 108.7 . . ?
H19C C19 H19D 107.6 . . ?
C20 C19 C18 114.2 . . ?
C20 C19 H19C 108.7 . . ?
C20 C19 H19D 108.7 . . ?
C19 C20 H20C 109.1 . . ?
C19 C20 H20D 109.1 . . ?
C19 C20 C21 112.6 . . ?
H20C C20 H20D 107.8 . . ?
C21 C20 H20C 109.1 . . ?
C21 C20 H20D 109.1 . . ?
C20 C21 H21C 109.6 . . ?
C20 C21 H21D 109.6 . . ?
C20 C21 C22 110.2 . . ?
H21C C21 H21D 108.1 . . ?
C22 C21 H21C 109.6 . . ?
C22 C21 H21D 109.6 . . ?
C21 C22 H22 127.9 . . ?
C23 C22 C21 104.3 . . ?
C23 C22 H22 127.9 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.1 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24C 110.6 . . ?
C23 C24 H24D 110.6 . . ?
C23 C24 C25 105.9 . . ?
H24C C24 H24D 108.7 . . ?
C25 C24 H24C 110.6 . . ?
C25 C24 H24D 110.6 . . ?
C24 C25 H25C 110.2 . . ?
C24 C25 H25D 110.2 . . ?
H25C C25 H25D 108.5 . . ?
C26 C25 C24 107.4 . . ?
C26 C25 H25C 110.2 . . ?
C26 C25 H25D 110.2 . . ?
C15 C26 H26C 110.7 . . ?
C15 C26 H26D 110.7 . . ?
C25 C26 C15 105.1 . . ?
C25 C26 H26C 110.7 . . ?
C25 C26 H26D 110.7 . . ?
H26C C26 H26D 108.8 . . ?
C2 N1 C3 109.9 . . ?
C2 N1 C9 124.1 . . ?
C3 N1 C9 125.9 . . ?
C6 N2 C7 110.3 . . ?
C6 N2 C15 128.1 . . ?
C7 N2 C15 119.9 . . ?
O5 N3 C12 119.0 . . ?
O5 N3 O6 123.1 . . ?
O6 N3 C12 117.9 . . ?
C1 S1 C5 96.2 . . ?
C4 S2 C8 96.8 . . ?
C28 C27 H27 118.8 . . ?
C28 C27 C40 122.5 . . ?
C40 C27 H27 118.8 . . ?
C27 C28 C29 122.8 . . ?
C27 C28 C33 119.5 . . ?
C29 C28 C33 117.8 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 117.8 . . ?
C34 C33 C28 118.1 . . ?
C34 C33 C32 124.1 . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.6 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 122.7 . . ?
C34 C35 C40 119.0 . . ?
C36 C35 C40 118.3 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.5 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.7 . . ?
C40 C39 H39 119.1 . . ?
C27 C40 C35 118.4 . . ?
C27 C40 C39 123.9 . . ?
C39 C40 C35 117.7 . . ?
C2A C1A C4A 104.5(8) . . ?
C2A C1A C27A 110.2(8) . . ?
C2A C1A S1A 104.0(7) . . ?
C4A C1A C27A 109.2(8) . . ?
C4A C1A S1A 119.9(7) . . ?
C27A C1A S1A 108.8(7) . . ?
N1A C2A C1A 108.7(8) . . ?
O1A C2A C1A 124.6(8) . . ?
O1A C2A N1A 126.2(9) . . ?
N1A C3A C4A 109.2(7) . . ?
O2A C3A C4A 124.1(9) . . ?
O2A C3A N1A 126.4(9) . . ?
C1A C4A C34A 107.2(8) . . ?
C1A C4A S2A 122.8(7) . . ?
C3A C4A C1A 104.9(8) . . ?
C3A C4A C34A 108.1(8) . . ?
C3A C4A S2A 108.8(7) . . ?
C34A C4A S2A 104.3(7) . . ?
C6A C5A S1A 124.4(6) . . ?
C8A C5A C6A 107.7(8) . . ?
C8A C5A S1A 127.9(8) . . ?
N2A C6A C5A 106.7(7) . . ?
O3A C6A C5A 126.3(9) . . ?
O3A C6A N2A 127.0(9) . . ?
N2A C7A C8A 106.3(7) . . ?
O4A C7A C8A 127.9(8) . . ?
O4A C7A N2A 125.8(8) . . ?
C5A C8A C7A 108.8(8) . . ?
C5A C8A S2A 126.5(8) . . ?
C7A C8A S2A 124.7(6) . . ?
C10A C9A N1A 117.9(8) . . ?
C14A C9A C10A 121.4(9) . . ?
C14A C9A N1A 120.7(8) . . ?
C9A C10A H10A 120.7 . . ?
C11A C10A C9A 118.6(8) . . ?
C11A C10A H10A 120.7 . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A C10A 119.3(9) . . ?
C12A C11A H11A 120.4 . . ?
C11A C12A C13A 122.2(9) . . ?
C11A C12A N3A 116.1(9) . . ?
C13A C12A N3A 121.6(9) . . ?
C12A C13A H13A 120.7 . . ?
C12A C13A C14A 118.7(9) . . ?
C14A C13A H13A 120.7 . . ?
C9A C14A C13A 119.8(9) . . ?
C9A C14A H14A 120.1 . . ?
C13A C14A H14A 120.1 . . ?
C16A C15A H15A 107.8 . . ?
C16A C15A C26A 105.3(7) . . ?
C26A C15A H15A 107.8 . . ?
N2A C15A H15A 107.8 . . ?
N2A C15A C16A 114.3(8) . . ?
N2A C15A C26A 113.4(7) . . ?
C15A C16A H16A 109.0 . . ?
C15A C16A H16B 109.0 . . ?
C15A C16A C17A 113.1(7) . . ?
H16A C16A H16B 107.8 . . ?
C17A C16A H16A 109.0 . . ?
C17A C16A H16B 109.0 . . ?
C16A C17A H17A 108.3 . . ?
C16A C17A H17B 108.3 . . ?
C16A C17A C18A 115.8(8) . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A H17A 108.3 . . ?
C18A C17A H17B 108.3 . . ?
C17A C18A H18A 108.5 . . ?
C17A C18A H18B 108.5 . . ?
H18A C18A H18B 107.5 . . ?
C19A C18A C17A 115.1(7) . . ?
C19A C18A H18A 108.5 . . ?
C19A C18A H18B 108.5 . . ?
C18A C19A H19A 108.7 . . ?
C18A C19A H19B 108.7 . . ?
C18A C19A C20A 114.0(7) . . ?
H19A C19A H19B 107.6 . . ?
C20A C19A H19A 108.7 . . ?
C20A C19A H19B 108.7 . . ?
C19A C20A H20A 108.8 . . ?
C19A C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A C19A 113.8(7) . . ?
C21A C20A H20A 108.8 . . ?
C21A C20A H20B 108.8 . . ?
C20A C21A H21A 108.5 . . ?
C20A C21A H21B 108.5 . . ?
H21A C21A H21B 107.5 . . ?
C22A C21A C20A 114.9(8) . . ?
C22A C21A H21A 108.5 . . ?
C22A C21A H21B 108.5 . . ?
C21A C22A H22A 107.1 . . ?
C21A C22A H22B 107.1 . . ?
C21A C22A C23A 120.7(8) . . ?
H22A C22A H22B 106.8 . . ?
C23A C22A H22A 107.1 . . ?
C23A C22A H22B 107.1 . . ?
C22A C23A H23A 108.9 . . ?
C22A C23A H23B 108.9 . . ?
H23A C23A H23B 107.7 . . ?
C24A C23A C22A 113.4(7) . . ?
C24A C23A H23A 108.9 . . ?
C24A C23A H23B 108.9 . . ?
C23A C24A H24A 107.8 . . ?
C23A C24A H24B 107.8 . . ?
H24A C24A H24B 107.1 . . ?
C25A C24A C23A 118.1(8) . . ?
C25A C24A H24A 107.8 . . ?
C25A C24A H24B 107.8 . . ?
C24A C25A H25A 108.2 . . ?
C24A C25A H25B 108.2 . . ?
C24A C25A C26A 116.2(7) . . ?
H25A C25A H25B 107.4 . . ?
C26A C25A H25A 108.2 . . ?
C26A C25A H25B 108.2 . . ?
C15A C26A C25A 114.3(7) . . ?
C15A C26A H26A 108.7 . . ?
C15A C26A H26B 108.7 . . ?
C25A C26A H26A 108.7 . . ?
C25A C26A H26B 108.7 . . ?
H26A C26A H26B 107.6 . . ?
C1A C27A H27A 111.9 . . ?
C28A C27A C1A 104.8(8) . . ?
C28A C27A H27A 111.9 . . ?
C28A C27A C40A 108.9(9) . . ?
C40A C27A C1A 107.1(8) . . ?
C40A C27A H27A 111.9 . . ?
C32A C33A C34A 125.4(9) . . ?
C28A C33A C32A 120.6(10) . . ?
C28A C33A C34A 113.2(9) . . ?
C33A C32A H32A 120.3 . . ?
C31A C32A C33A 119.4(9) . . ?
C31A C32A H32A 120.3 . . ?
C32A C31A H31A 119.7 . . ?
C32A C31A C30A 120.5(11) . . ?
C30A C31A H31A 119.7 . . ?
C31A C30A H30A 119.7 . . ?
C29A C30A C31A 120.6(11) . . ?
C29A C30A H30A 119.7 . . ?
C30A C29A H29A 120.5 . . ?
C30A C29A C28A 119.0(9) . . ?
C28A C29A H29A 120.5 . . ?
C33A C28A C27A 113.4(9) . . ?
C33A C28A C29A 119.8(10) . . ?
C29A C28A C27A 125.4(9) . . ?
C4A C34A H34A 111.6 . . ?
C33A C34A C4A 104.2(8) . . ?
C33A C34A H34A 111.6 . . ?
C35A C34A C4A 106.4(9) . . ?
C35A C34A C33A 111.1(9) . . ?
C35A C34A H34A 111.6 . . ?
C36A C35A C34A 125.6(9) . . ?
C36A C35A C40A 120.4(9) . . ?
C40A C35A C34A 113.8(9) . . ?
C35A C36A H36A 120.6 . . ?
C37A C36A C35A 118.9(10) . . ?
C37A C36A H36A 120.6 . . ?
C36A C37A H37A 118.9 . . ?
C38A C37A C36A 122.2(11) . . ?
C38A C37A H37A 118.9 . . ?
C37A C38A H38A 120.3 . . ?
C37A C38A C39A 119.3(10) . . ?
C39A C38A H38A 120.3 . . ?
C38A C39A H39A 121.0 . . ?
C40A C39A C38A 118.1(10) . . ?
C40A C39A H39A 121.0 . . ?
C35A C40A C27A 113.1(9) . . ?
C39A C40A C27A 125.6(10) . . ?
C39A C40A C35A 121.1(10) . . ?
C2A N1A C3A 111.5(8) . . ?
C2A N1A C9A 124.9(7) . . ?
C3A N1A C9A 123.4(7) . . ?
C6A N2A C7A 110.4(7) . . ?
C6A N2A C15A 124.3(7) . . ?
C7A N2A C15A 124.9(7) . . ?
O5A N3A C12A 120.2(8) . . ?
O5A N3A O6A 124.2(8) . . ?
O6A N3A C12A 115.5(8) . . ?
C5A S1A C1A 97.9(5) . . ?
C8A S2A C4A 99.9(4) . . ?

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
C1 C2 N1 C3 -3.4 . . . . ?
C1 C2 N1 C9 174.1 . . . . ?
C1 C4 S2 C8 -6.4 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.5 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 C2 O1 178.1 . . . . ?
C4 C1 S1 C5 3.4 . . . . ?
C4 C3 N1 C2 3.2 . . . . ?
C4 C3 N1 C9 -174.3 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 164.9 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.9 . . . . ?
C6 C5 C8 S2 176.1 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 N2 1.4 . . . . ?
C8 C5 C6 O3 -177.7 . . . . ?
C8 C5 S1 C1 -2.3 . . . . ?
C8 C7 N2 C6 -0.8 . . . . ?
C8 C7 N2 C15 -167.4 . . . . ?
C9 C10 C11 C12 -0.6 . . . . ?
C10 C9 C14 C13 0.4 . . . . ?
C10 C9 N1 C2 33.8 . . . . ?
C10 C9 N1 C3 -149.1 . . . . ?
C10 C11 C12 C13 0.5 . . . . ?
C10 C11 C12 N3 -178.4 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -13.0 . . . . ?
C11 C12 N3 O6 167.4 . . . . ?
C12 C13 C14 C9 -0.4 . . . . ?
C13 C12 N3 O5 168.0 . . . . ?
C13 C12 N3 O6 -11.5 . . . . ?
C14 C9 C10 C11 0.1 . . . . ?
C14 C9 N1 C2 -146.3 . . . . ?
C14 C9 N1 C3 30.8 . . . . ?
C15 C16 C17 C18 58.4 . . . . ?
C16 C15 C26 C25 62.2 . . . . ?
C16 C15 N2 C6 101.1 . . . . ?
C16 C15 N2 C7 -94.9 . . . . ?
C16 C17 C18 C19 67.1 . . . . ?
C17 C18 C19 C20 -158.5 . . . . ?
C18 C19 C20 C21 69.6 . . . . ?
C19 C20 C21 C22 71.4 . . . . ?
C20 C21 C22 C23 -169.7 . . . . ?
C21 C22 C23 C24 66.5 . . . . ?
C22 C23 C24 C25 57.3 . . . . ?
C23 C24 C25 C26 -168.3 . . . . ?
C24 C25 C26 C15 88.7 . . . . ?
C26 C15 C16 C17 -154.1 . . . . ?
C26 C15 N2 C6 -37.8 . . . . ?
C26 C15 N2 C7 126.1 . . . . ?
N1 C3 C4 C1 -1.7 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -180.0 . . . . ?
N1 C9 C14 C13 -179.5 . . . . ?
N2 C7 C8 C5 1.7 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 75.9 . . . . ?
N2 C15 C26 C25 -170.8 . . . . ?
N3 C12 C13 C14 178.9 . . . . ?
O1 C2 N1 C3 -179.2 . . . . ?
O1 C2 N1 C9 -1.7 . . . . ?
O2 C3 C4 C1 -177.5 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 1.5 . . . . ?
O3 C6 N2 C7 178.8 . . . . ?
O3 C6 N2 C15 -16.0 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.6 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 12.5 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C6 O3 2.1 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.7 . . . . ?
C27 C28 C29 C30 179.8 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -1.2 . . . . ?
C28 C27 C40 C35 0.8 . . . . ?
C28 C27 C40 C39 179.5 . . . . ?
C28 C29 C30 C31 1.0 . . . . ?
C28 C33 C34 C35 0.7 . . . . ?
C29 C28 C33 C32 -1.2 . . . . ?
C29 C28 C33 C34 178.0 . . . . ?
C29 C30 C31 C32 -2.0 . . . . ?
C30 C31 C32 C33 1.3 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -178.9 . . . . ?
C32 C33 C34 C35 179.9 . . . . ?
C33 C28 C29 C30 0.6 . . . . ?
C33 C34 C35 C36 -179.4 . . . . ?
C33 C34 C35 C40 0.6 . . . . ?
C34 C35 C36 C37 178.5 . . . . ?
C34 C35 C40 C27 -1.3 . . . . ?
C34 C35 C40 C39 179.8 . . . . ?
C35 C36 C37 C38 0.2 . . . . ?
C36 C35 C40 C27 178.7 . . . . ?
C36 C35 C40 C39 -0.1 . . . . ?
C36 C37 C38 C39 2.8 . . . . ?
C37 C38 C39 C40 -4.5 . . . . ?
C38 C39 C40 C27 -175.6 . . . . ?
C38 C39 C40 C35 3.1 . . . . ?
C40 C27 C28 C29 -178.7 . . . . ?
C40 C27 C28 C33 0.5 . . . . ?
C40 C35 C36 C37 -1.5 . . . . ?
C1A C2A N1A C3A 11.7(11) . . . . ?
C1A C2A N1A C9A -163.2(9) . . . . ?
C1A C4A C34A C33A -59.0(10) . . . . ?
C1A C4A C34A C35A 58.4(10) . . . . ?
C1A C4A S2A C8A -31.4(10) . . . . ?
C1A C27A C28A C33A -61.0(10) . . . . ?
C1A C27A C28A C29A 105.6(11) . . . . ?
C1A C27A C40A C35A 60.1(12) . . . . ?
C1A C27A C40A C39A -114.2(12) . . . . ?
C2A C1A C4A C3A 2.4(11) . . . . ?
C2A C1A C4A C34A 117.2(9) . . . . ?
C2A C1A C4A S2A -122.3(9) . . . . ?
C2A C1A C27A C28A -55.3(10) . . . . ?
C2A C1A C27A C40A -170.9(8) . . . . ?
C2A C1A S1A C5A 155.6(7) . . . . ?
C3A C4A C34A C33A 53.6(9) . . . . ?
C3A C4A C34A C35A 171.1(7) . . . . ?
C3A C4A S2A C8A -154.3(7) . . . . ?
C4A C1A C2A N1A -8.5(11) . . . . ?
C4A C1A C2A O1A 179.2(10) . . . . ?
C4A C1A C27A C28A 58.9(10) . . . . ?
C4A C1A C27A C40A -56.7(10) . . . . ?
C4A C1A S1A C5A 39.5(9) . . . . ?
C4A C3A N1A C2A -10.1(12) . . . . ?
C4A C3A N1A C9A 164.9(9) . . . . ?
C4A C34A C35A C36A 112.9(12) . . . . ?
C4A C34A C35A C40A -61.8(12) . . . . ?
C5A C6A N2A C7A 0.6(10) . . . . ?
C5A C6A N2A C15A -172.4(8) . . . . ?
C5A C8A S2A C4A 38.0(11) . . . . ?
C6A C5A C8A C7A -1.9(11) . . . . ?
C6A C5A C8A S2A 179.3(7) . . . . ?
C6A C5A S1A C1A 141.1(9) . . . . ?
C7A C8A S2A C4A -140.6(9) . . . . ?
C8A C5A C6A N2A 0.9(11) . . . . ?
C8A C5A C6A O3A -178.6(10) . . . . ?
C8A C5A S1A C1A -39.0(11) . . . . ?
C8A C7A N2A C6A -1.8(10) . . . . ?
C8A C7A N2A C15A 171.2(8) . . . . ?
C9A C10A C11A C12A 1.7(15) . . . . ?
C10A C9A C14A C13A 2.4(15) . . . . ?
C10A C9A N1A C2A 36.2(14) . . . . ?
C10A C9A N1A C3A -138.1(10) . . . . ?
C10A C11A C12A C13A -0.8(16) . . . . ?
C10A C11A C12A N3A -177.5(9) . . . . ?
C11A C12A C13A C14A 0.6(16) . . . . ?
C11A C12A N3A O5A -19.5(14) . . . . ?
C11A C12A N3A O6A 165.0(9) . . . . ?
C12A C13A C14A C9A -1.4(15) . . . . ?
C13A C12A N3A O5A 163.7(10) . . . . ?
C13A C12A N3A O6A -11.7(14) . . . . ?
C14A C9A C10A C11A -2.5(15) . . . . ?
C14A C9A N1A C2A -145.3(10) . . . . ?
C14A C9A N1A C3A 40.3(14) . . . . ?
C15A C16A C17A C18A 60.8(10) . . . . ?
C16A C15A C26A C25A 86.6(9) . . . . ?
C16A C15A N2A C6A 76.3(11) . . . . ?
C16A C15A N2A C7A -95.7(10) . . . . ?
C16A C17A C18A C19A 60.9(10) . . . . ?
C17A C18A C19A C20A -159.4(7) . . . . ?
C18A C19A C20A C21A 74.9(9) . . . . ?
C19A C20A C21A C22A 76.2(10) . . . . ?
C20A C21A C22A C23A -155.6(8) . . . . ?
C21A C22A C23A C24A 61.5(11) . . . . ?
C22A C23A C24A C25A 63.4(11) . . . . ?
C23A C24A C25A C26A -156.0(8) . . . . ?
C24A C25A C26A C15A 65.6(11) . . . . ?
C26A C15A C16A C17A -162.3(7) . . . . ?
C26A C15A N2A C6A -44.4(12) . . . . ?
C26A C15A N2A C7A 143.5(8) . . . . ?
C27A C1A C2A N1A 108.7(9) . . . . ?
C27A C1A C2A O1A -63.7(13) . . . . ?
C27A C1A C4A C3A -115.4(9) . . . . ?
C27A C1A C4A C34A -0.6(10) . . . . ?
C27A C1A C4A S2A 119.9(9) . . . . ?
C27A C1A S1A C5A -87.0(7) . . . . ?
C33A C32A C31A C30A 2.8(17) . . . . ?
C33A C34A C35A C36A -134.2(12) . . . . ?
C33A C34A C35A C40A 51.1(13) . . . . ?
C32A C33A C28A C27A 168.0(10) . . . . ?
C32A C33A C28A C29A 0.5(15) . . . . ?
C32A C33A C34A C4A -105.9(11) . . . . ?
C32A C33A C34A C35A 139.9(11) . . . . ?
C32A C31A C30A C29A -2.3(17) . . . . ?
C31A C30A C29A C28A 0.9(17) . . . . ?
C30A C29A C28A C27A -165.9(11) . . . . ?
C30A C29A C28A C33A 0.0(15) . . . . ?
C28A C27A C40A C35A -52.7(13) . . . . ?
C28A C27A C40A C39A 132.9(12) . . . . ?
C28A C33A C32A C31A -1.9(16) . . . . ?
C28A C33A C34A C4A 63.9(10) . . . . ?
C28A C33A C34A C35A -50.4(12) . . . . ?
C34A C4A S2A C8A 90.4(7) . . . . ?
C34A C33A C32A C31A 167.1(11) . . . . ?
C34A C33A C28A C27A -2.2(13) . . . . ?
C34A C33A C28A C29A -169.7(10) . . . . ?
C34A C35A C36A C37A -176.2(12) . . . . ?
C34A C35A C40A C27A 1.1(14) . . . . ?
C34A C35A C40A C39A 175.8(12) . . . . ?
C35A C36A C37A C38A 1.6(18) . . . . ?
C36A C35A C40A C27A -173.9(11) . . . . ?
C36A C35A C40A C39A 0.8(18) . . . . ?
C36A C37A C38A C39A -0.3(17) . . . . ?
C37A C38A C39A C40A -0.7(17) . . . . ?
C38A C39A C40A C27A 174.4(11) . . . . ?
C38A C39A C40A C35A 0.5(18) . . . . ?
C40A C27A C28A C33A 53.3(12) . . . . ?
C40A C27A C28A C29A -140.0(10) . . . . ?
C40A C35A C36A C37A -1.8(17) . . . . ?
N1A C3A C4A C1A 4.2(11) . . . . ?
N1A C3A C4A C34A -109.9(9) . . . . ?
N1A C3A C4A S2A 137.4(7) . . . . ?
N1A C9A C10A C11A 175.9(9) . . . . ?
N1A C9A C14A C13A -176.0(9) . . . . ?
N2A C7A C8A C5A 2.3(11) . . . . ?
N2A C7A C8A S2A -178.9(7) . . . . ?
N2A C15A C16A C17A 72.6(10) . . . . ?
N2A C15A C26A C25A -147.7(8) . . . . ?
N3A C12A C13A C14A 177.1(9) . . . . ?
O1A C2A N1A C3A -176.0(10) . . . . ?
O1A C2A N1A C9A 9.0(16) . . . . ?
O2A C3A C4A C1A 177.2(10) . . . . ?
O2A C3A C4A C34A 63.1(13) . . . . ?
O2A C3A C4A S2A -49.7(13) . . . . ?
O2A C3A N1A C2A 177.1(10) . . . . ?
O2A C3A N1A C9A -7.9(16) . . . . ?
O3A C6A N2A C7A -179.9(10) . . . . ?
O3A C6A N2A C15A 7.0(15) . . . . ?
O4A C7A C8A C5A -176.5(10) . . . . ?
O4A C7A C8A S2A 2.3(15) . . . . ?
O4A C7A N2A C6A 177.1(9) . . . . ?
O4A C7A N2A C15A -9.9(15) . . . . ?
S1A C1A C2A N1A -134.9(7) . . . . ?
S1A C1A C2A O1A 52.7(12) . . . . ?
S1A C1A C4A C3A 118.3(9) . . . . ?
S1A C1A C4A C34A -126.9(8) . . . . ?
S1A C1A C4A S2A -6.4(12) . . . . ?
S1A C1A C27A C28A -168.6(6) . . . . ?
S1A C1A C27A C40A 75.7(8) . . . . ?
S1A C5A C6A N2A -179.2(7) . . . . ?
S1A C5A C6A O3A 1.4(15) . . . . ?
S1A C5A C8A C7A 178.1(7) . . . . ?
S1A C5A C8A S2A -0.6(15) . . . . ?
S2A C4A C34A C33A 169.3(6) . . . . ?
S2A C4A C34A C35A -73.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D12PNO2_Ant_CT
_database_code_depnum_ccdc_archive 'CCDC 2006406'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
#data_16db86_abna_0s
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 N3 O6 S2, C14 H10'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.910(3)
_cell_length_b                   7.1692(11)
_cell_length_c                   20.976(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.724(7)
_cell_angle_gamma                90
_cell_volume                     3438.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_av_unetI/netI     0.3678
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18971
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.782
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1918
_reflns_number_total             6034
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2596
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      0.797
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.1761(2) 0.4177(8) 0.0771(2) 0.0271(16) Uani 1 1 d . . . . .
C2 C 0.1243(2) 0.3986(8) 0.0318(2) 0.0264(16) Uani 1 1 d . . . . .
C3 C 0.2039(2) 0.4816(9) -0.0243(2) 0.0299(16) Uani 1 1 d . . . . .
C4 C 0.22207(18) 0.4657(9) 0.0452(2) 0.0301(17) Uani 1 1 d . . . . .
C5 C 0.24043(19) 0.4235(8) 0.1825(2) 0.0251(16) Uani 1 1 d . . . . .
C6 C 0.2584(2) 0.4109(8) 0.2530(2) 0.0312(17) Uani 1 1 d . . . . .
C7 C 0.3371(2) 0.5039(9) 0.2002(2) 0.0282(15) Uani 1 1 d . . . . .
C8 C 0.28633(19) 0.4714(8) 0.15217(19) 0.0246(15) Uani 1 1 d . . . . .
C9 C 0.10761(19) 0.4264(7) -0.0883(2) 0.0214(15) Uani 1 1 d . . . . .
C10 C 0.04818(18) 0.4671(8) -0.0879(2) 0.0308(17) Uani 1 1 d . . . . .
H10 H 0.031664 0.503006 -0.049319 0.037 Uiso 1 1 calc R . . . .
C11 C 0.01352(18) 0.4546(8) -0.1442(2) 0.0338(18) Uani 1 1 d . . . . .
H11 H -0.027146 0.481065 -0.144950 0.041 Uiso 1 1 calc R . . . .
C12 C 0.0388(2) 0.4035(9) -0.1990(2) 0.0343(18) Uani 1 1 d . . . . .
C13 C 0.0974(2) 0.3606(8) -0.1998(2) 0.0328(16) Uani 1 1 d . . . . .
H13 H 0.113689 0.324140 -0.238381 0.039 Uiso 1 1 calc R . . . .
C14 C 0.1317(2) 0.3717(8) -0.1438(2) 0.0310(15) Uani 1 1 d . . . . .
H14 H 0.172064 0.341529 -0.143269 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3536(2) 0.4718(9) 0.3196(2) 0.0319(16) Uani 1 1 d . . . . .
H15 H 0.387250 0.556153 0.312342 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3788(2) 0.2775(8) 0.3365(2) 0.0334(17) Uani 1 1 d . . . . .
H16A H 0.346869 0.184869 0.331091 0.040 Uiso 1 1 calc R . . . .
H16B H 0.392816 0.277380 0.382150 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4294(2) 0.2138(9) 0.2968(2) 0.0427(19) Uani 1 1 d . . . . .
H17A H 0.441015 0.086025 0.310303 0.051 Uiso 1 1 calc R . . . .
H17B H 0.414912 0.207545 0.251330 0.051 Uiso 1 1 calc R . . . .
C18 C 0.48344(19) 0.3384(9) 0.30225(19) 0.0387(18) Uani 1 1 d . . . . .
H18A H 0.471887 0.465714 0.288219 0.046 Uiso 1 1 calc R . . . .
H18B H 0.511885 0.291324 0.272518 0.046 Uiso 1 1 calc R . . . .
C19 C 0.5142(2) 0.3506(9) 0.3698(2) 0.0438(18) Uani 1 1 d . . . . .
H19A H 0.484108 0.357619 0.401539 0.053 Uiso 1 1 calc R . . . .
H19B H 0.537085 0.235138 0.378371 0.053 Uiso 1 1 calc R . . . .
C20 C 0.5549(2) 0.5182(12) 0.3788(2) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.580392 0.523934 0.342504 0.066 Uiso 1 1 calc R . . . .
H20B H 0.580374 0.500326 0.418308 0.066 Uiso 1 1 calc R . . . .
C21 C 0.5225(2) 0.7037(10) 0.3833(2) 0.052(2) Uani 1 1 d . . . . .
H21A H 0.490805 0.709834 0.348904 0.063 Uiso 1 1 calc R . . . .
H21B H 0.549934 0.807601 0.376752 0.063 Uiso 1 1 calc R . . . .
C22 C 0.4962(2) 0.7266(9) 0.4483(2) 0.0460(19) Uani 1 1 d . . . . .
H22A H 0.527971 0.763259 0.480103 0.055 Uiso 1 1 calc R . . . .
H22B H 0.481346 0.603792 0.461445 0.055 Uiso 1 1 calc R . . . .
C23 C 0.4463(2) 0.8700(8) 0.4508(2) 0.0457(17) Uani 1 1 d . . . . .
H23A H 0.436000 0.884374 0.495597 0.055 Uiso 1 1 calc R . . . .
H23B H 0.460333 0.992432 0.436112 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3913(2) 0.8147(9) 0.4095(2) 0.0463(19) Uani 1 1 d . . . . .
H24A H 0.362279 0.916443 0.411500 0.056 Uiso 1 1 calc R . . . .
H24B H 0.401798 0.804644 0.364553 0.056 Uiso 1 1 calc R . . . .
C25 C 0.3625(2) 0.6333(9) 0.4278(2) 0.0382(17) Uani 1 1 d . . . . .
H25A H 0.340131 0.655182 0.465978 0.046 Uiso 1 1 calc R . . . .
H25B H 0.393257 0.540138 0.439458 0.046 Uiso 1 1 calc R . . . .
C26 C 0.32120(18) 0.5539(9) 0.37414(19) 0.0401(19) Uani 1 1 d . . . . .
H26A H 0.296616 0.455668 0.391965 0.048 Uiso 1 1 calc R . . . .
H26B H 0.294928 0.654330 0.357162 0.048 Uiso 1 1 calc R . . . .
C27 C 0.1256(2) 0.8537(8) 0.1147(3) 0.0400(17) Uani 1 1 d . . . . .
H27 H 0.091472 0.820839 0.135545 0.048 Uiso 1 1 calc R . . . .
C28 C 0.1216(2) 0.8826(9) 0.0485(3) 0.0357(16) Uani 1 1 d . . . . .
C29 C 0.0671(2) 0.8673(8) 0.0116(3) 0.0426(17) Uani 1 1 d . . . . .
H29 H 0.032552 0.836017 0.031889 0.051 Uiso 1 1 calc R . . . .
C30 C 0.0646(3) 0.8972(10) -0.0523(3) 0.056(2) Uani 1 1 d . . . . .
H30 H 0.028093 0.890907 -0.076323 0.067 Uiso 1 1 calc R . . . .
C31 C 0.1155(3) 0.9372(9) -0.0830(3) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.113193 0.952951 -0.128102 0.072 Uiso 1 1 calc R . . . .
C32 C 0.1680(2) 0.9539(8) -0.0498(3) 0.0460(19) Uani 1 1 d . . . . .
H32 H 0.201849 0.982193 -0.071931 0.055 Uiso 1 1 calc R . . . .
C33 C 0.1732(2) 0.9297(9) 0.0175(2) 0.0357(17) Uani 1 1 d . . . . .
C34 C 0.2262(2) 0.9478(9) 0.0535(3) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.260625 0.977180 0.032704 0.059 Uiso 1 1 calc R . . . .
C35 C 0.2295(2) 0.9235(9) 0.1200(3) 0.0368(18) Uani 1 1 d . . . . .
C36 C 0.2835(2) 0.9517(9) 0.1576(3) 0.0484(19) Uani 1 1 d . . . . .
H36 H 0.317998 0.985415 0.137608 0.058 Uiso 1 1 calc R . . . .
C37 C 0.2849(3) 0.9299(9) 0.2217(3) 0.057(2) Uani 1 1 d . . . . .
H37 H 0.320838 0.946905 0.246116 0.068 Uiso 1 1 calc R . . . .
C38 C 0.2349(3) 0.8831(9) 0.2529(3) 0.0523(19) Uani 1 1 d . . . . .
H38 H 0.237003 0.873932 0.298213 0.063 Uiso 1 1 calc R . . . .
C39 C 0.1828(2) 0.8501(9) 0.2186(2) 0.0411(17) Uani 1 1 d . . . . .
H39 H 0.149381 0.812733 0.239921 0.049 Uiso 1 1 calc R . . . .
C40 C 0.1791(2) 0.8722(9) 0.1511(2) 0.0324(16) Uani 1 1 d . . . . .
N1 N 0.14339(15) 0.4377(6) -0.02981(16) 0.0244(13) Uani 1 1 d . . . . .
N2 N 0.31656(15) 0.4631(7) 0.25928(16) 0.0297(14) Uani 1 1 d . . . . .
N3 N 0.0019(2) 0.3937(8) -0.2593(2) 0.0454(15) Uani 1 1 d . . . . .
O2 O 0.23434(12) 0.5200(6) -0.06704(13) 0.0385(12) Uani 1 1 d . . . . .
O3 O 0.22754(13) 0.3644(6) 0.29449(13) 0.0373(11) Uani 1 1 d . . . . .
O5 O -0.05107(16) 0.4007(7) -0.25673(15) 0.0686(18) Uani 1 1 d . . . . .
O6 O 0.02629(15) 0.3788(7) -0.30909(15) 0.0665(16) Uani 1 1 d . . . . .
O4 O 0.38604(13) 0.5547(5) 0.18946(14) 0.0359(12) Uani 1 1 d . . . . .
O1 O 0.07580(13) 0.3559(6) 0.04399(13) 0.0325(11) Uani 1 1 d . . . . .
S1 S 0.16829(5) 0.3711(2) 0.15705(6) 0.0299(4) Uani 1 1 d . . . . .
S2 S 0.29583(5) 0.5001(2) 0.07010(5) 0.0329(4) Uani 1 1 d . . . . .


_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
C1 C2 1.477(5) . ?
C1 C4 1.329(6) . ?
C1 S1 1.730(4) . ?
C2 N1 1.419(5) . ?
C2 O1 1.197(5) . ?
C3 C4 1.495(6) . ?
C3 N1 1.418(5) . ?
C3 O2 1.203(5) . ?
C4 S2 1.753(4) . ?
C5 C6 1.513(6) . ?
C5 C8 1.309(5) . ?
C5 S1 1.744(4) . ?
C6 N2 1.383(5) . ?
C6 O3 1.203(5) . ?
C7 C8 1.506(5) . ?
C7 N2 1.386(5) . ?
C7 O4 1.214(5) . ?
C8 S2 1.761(4) . ?
C9 C10 1.393(5) . ?
C9 C14 1.375(5) . ?
C9 N1 1.434(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(6) . ?
C12 C13 1.376(6) . ?
C12 N3 1.477(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(5) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.540(7) . ?
C15 C26 1.521(6) . ?
C15 N2 1.479(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.539(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.544(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.529(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.535(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.541(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.534(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.520(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.533(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.402(6) . ?
C27 C40 1.406(6) . ?
C28 C29 1.430(6) . ?
C28 C33 1.427(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.354(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.357(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.421(6) . ?
C33 C34 1.392(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(6) . ?
C35 C36 1.438(6) . ?
C35 C40 1.412(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.350(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.422(6) . ?
N3 O5 1.220(5) . ?
N3 O6 1.219(5) . ?

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
C2 C1 S1 118.4(4) . . ?
C4 C1 C2 109.3(4) . . ?
C4 C1 S1 132.3(4) . . ?
N1 C2 C1 106.6(4) . . ?
O1 C2 C1 127.2(4) . . ?
O1 C2 N1 126.1(4) . . ?
N1 C3 C4 105.8(4) . . ?
O2 C3 C4 127.3(4) . . ?
O2 C3 N1 127.0(4) . . ?
C1 C4 C3 109.3(4) . . ?
C1 C4 S2 131.8(4) . . ?
C3 C4 S2 118.8(3) . . ?
C6 C5 S1 118.5(3) . . ?
C8 C5 C6 108.4(4) . . ?
C8 C5 S1 133.1(4) . . ?
N2 C6 C5 106.0(4) . . ?
O3 C6 C5 126.1(4) . . ?
O3 C6 N2 127.9(4) . . ?
N2 C7 C8 105.9(4) . . ?
O4 C7 C8 127.3(4) . . ?
O4 C7 N2 126.9(4) . . ?
C5 C8 C7 109.0(4) . . ?
C5 C8 S2 131.2(4) . . ?
C7 C8 S2 119.8(3) . . ?
C10 C9 N1 119.1(4) . . ?
C14 C9 C10 120.8(4) . . ?
C14 C9 N1 120.1(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 122.4(4) . . ?
C11 C12 N3 118.8(4) . . ?
C13 C12 N3 118.9(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13 120.6 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 H15 107.4 . . ?
C26 C15 H15 107.4 . . ?
C26 C15 C16 111.8(4) . . ?
N2 C15 H15 107.4 . . ?
N2 C15 C16 110.1(4) . . ?
N2 C15 C26 112.3(4) . . ?
C15 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C15 C16 C17 115.4(4) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 C16 114.9(5) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C17 C18 C19 115.0(4) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.4(5) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C19 C20 C21 113.4(4) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.6(5) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C21 C22 C23 115.8(5) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 113.1(5) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C23 115.6(4) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C24 C25 C26 112.9(4) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C15 C26 C25 112.9(4) . . ?
C15 C26 H26A 109.0 . . ?
C15 C26 H26B 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 H27 119.3 . . ?
C28 C27 C40 121.5(5) . . ?
C40 C27 H27 119.3 . . ?
C27 C28 C29 121.6(5) . . ?
C27 C28 C33 118.9(5) . . ?
C29 C28 C33 119.5(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(5) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 120.9(5) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 117.6(5) . . ?
C34 C33 C28 119.6(5) . . ?
C34 C33 C32 122.8(5) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(5) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 121.2(5) . . ?
C34 C35 C40 119.9(5) . . ?
C40 C35 C36 118.9(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 121.9(5) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C27 C40 C35 118.9(5) . . ?
C27 C40 C39 121.6(5) . . ?
C35 C40 C39 119.4(5) . . ?
C2 N1 C9 125.2(4) . . ?
C3 N1 C2 109.0(4) . . ?
C3 N1 C9 125.7(4) . . ?
C6 N2 C7 110.7(4) . . ?
C6 N2 C15 126.1(4) . . ?
C7 N2 C15 123.3(4) . . ?
O5 N3 C12 118.4(4) . . ?
O6 N3 C12 118.0(4) . . ?
O6 N3 O5 123.6(4) . . ?
C1 S1 C5 95.7(2) . . ?
C4 S2 C8 95.5(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 O1 0.95 2.39 2.908(5) 114.0 . yes
C13 H13 S1 0.95 2.95 3.879(5) 166.9 4_565 yes
C14 H14 O2 0.95 2.44 2.960(5) 114.6 . yes
C14 H14 O3 0.95 2.39 3.121(6) 133.4 4_565 yes

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
C1 C2 N1 C3 -0.6(6) . . . . ?
C1 C2 N1 C9 176.8(5) . . . . ?
C1 C4 S2 C8 -5.3(7) . . . . ?
C2 C1 C4 C3 -0.1(7) . . . . ?
C2 C1 C4 S2 -177.0(5) . . . . ?
C2 C1 S1 C5 -178.5(5) . . . . ?
C3 C4 S2 C8 178.0(5) . . . . ?
C4 C1 C2 N1 0.5(7) . . . . ?
C4 C1 C2 O1 179.4(6) . . . . ?
C4 C1 S1 C5 3.7(7) . . . . ?
C4 C3 N1 C2 0.6(6) . . . . ?
C4 C3 N1 C9 -176.9(5) . . . . ?
C5 C6 N2 C7 -1.0(6) . . . . ?
C5 C6 N2 C15 -179.7(5) . . . . ?
C5 C8 S2 C4 5.5(7) . . . . ?
C6 C5 C8 C7 -3.0(7) . . . . ?
C6 C5 C8 S2 177.0(5) . . . . ?
C6 C5 S1 C1 178.2(5) . . . . ?
C7 C8 S2 C4 -174.6(5) . . . . ?
C8 C5 C6 N2 2.5(7) . . . . ?
C8 C5 C6 O3 -177.4(6) . . . . ?
C8 C5 S1 C1 -3.5(7) . . . . ?
C8 C7 N2 C6 -0.7(6) . . . . ?
C8 C7 N2 C15 178.1(5) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C10 C9 C14 C13 1.5(9) . . . . ?
C10 C9 N1 C2 32.2(8) . . . . ?
C10 C9 N1 C3 -150.8(5) . . . . ?
C10 C11 C12 C13 1.2(9) . . . . ?
C10 C11 C12 N3 -178.9(5) . . . . ?
C11 C12 C13 C14 -0.8(10) . . . . ?
C11 C12 N3 O5 -12.0(9) . . . . ?
C11 C12 N3 O6 168.0(6) . . . . ?
C12 C13 C14 C9 -0.6(9) . . . . ?
C13 C12 N3 O5 167.9(6) . . . . ?
C13 C12 N3 O6 -12.1(9) . . . . ?
C14 C9 C10 C11 -1.0(9) . . . . ?
C14 C9 N1 C2 -146.3(6) . . . . ?
C14 C9 N1 C3 30.7(8) . . . . ?
C15 C16 C17 C18 60.6(6) . . . . ?
C16 C15 C26 C25 77.7(6) . . . . ?
C16 C15 N2 C6 84.0(6) . . . . ?
C16 C15 N2 C7 -94.6(6) . . . . ?
C16 C17 C18 C19 62.7(6) . . . . ?
C17 C18 C19 C20 -161.7(5) . . . . ?
C18 C19 C20 C21 72.9(6) . . . . ?
C19 C20 C21 C22 74.8(6) . . . . ?
C20 C21 C22 C23 -160.0(5) . . . . ?
C21 C22 C23 C24 65.3(6) . . . . ?
C22 C23 C24 C25 61.4(6) . . . . ?
C23 C24 C25 C26 -161.5(4) . . . . ?
C24 C25 C26 C15 72.7(6) . . . . ?
C26 C15 C16 C17 -159.0(4) . . . . ?
C26 C15 N2 C6 -41.4(8) . . . . ?
C26 C15 N2 C7 140.0(6) . . . . ?
C27 C28 C29 C30 179.6(7) . . . . ?
C27 C28 C33 C32 178.5(6) . . . . ?
C27 C28 C33 C34 -0.7(9) . . . . ?
C28 C27 C40 C35 0.8(9) . . . . ?
C28 C27 C40 C39 177.5(6) . . . . ?
C28 C29 C30 C31 2.1(10) . . . . ?
C28 C33 C34 C35 -1.0(9) . . . . ?
C29 C28 C33 C32 -1.9(9) . . . . ?
C29 C28 C33 C34 178.9(6) . . . . ?
C29 C30 C31 C32 -2.4(11) . . . . ?
C30 C31 C32 C33 0.5(10) . . . . ?
C31 C32 C33 C28 1.6(9) . . . . ?
C31 C32 C33 C34 -179.2(6) . . . . ?
C32 C33 C34 C35 179.8(6) . . . . ?
C33 C28 C29 C30 0.0(9) . . . . ?
C33 C34 C35 C36 -176.7(6) . . . . ?
C33 C34 C35 C40 2.7(10) . . . . ?
C34 C35 C36 C37 178.9(7) . . . . ?
C34 C35 C40 C27 -2.5(10) . . . . ?
C34 C35 C40 C39 -179.2(6) . . . . ?
C35 C36 C37 C38 -0.9(10) . . . . ?
C36 C35 C40 C27 176.9(6) . . . . ?
C36 C35 C40 C39 0.1(9) . . . . ?
C36 C37 C38 C39 2.7(11) . . . . ?
C37 C38 C39 C40 -2.9(10) . . . . ?
C38 C39 C40 C27 -175.1(6) . . . . ?
C38 C39 C40 C35 1.5(9) . . . . ?
C40 C27 C28 C29 -178.8(6) . . . . ?
C40 C27 C28 C33 0.7(10) . . . . ?
C40 C35 C36 C37 -0.4(9) . . . . ?
N1 C3 C4 C1 -0.3(7) . . . . ?
N1 C3 C4 S2 177.1(4) . . . . ?
N1 C9 C10 C11 -179.4(5) . . . . ?
N1 C9 C14 C13 179.9(5) . . . . ?
N2 C7 C8 C5 2.4(7) . . . . ?
N2 C7 C8 S2 -177.6(4) . . . . ?
N2 C15 C16 C17 75.4(5) . . . . ?
N2 C15 C26 C25 -157.9(5) . . . . ?
N3 C12 C13 C14 179.4(5) . . . . ?
O2 C3 C4 C1 -178.9(6) . . . . ?
O2 C3 C4 S2 -1.6(9) . . . . ?
O2 C3 N1 C2 179.2(6) . . . . ?
O2 C3 N1 C9 1.8(10) . . . . ?
O3 C6 N2 C7 179.0(6) . . . . ?
O3 C6 N2 C15 0.3(10) . . . . ?
O4 C7 C8 C5 -177.9(6) . . . . ?
O4 C7 C8 S2 2.2(9) . . . . ?
O4 C7 N2 C6 179.6(6) . . . . ?
O4 C7 N2 C15 -1.6(10) . . . . ?
O1 C2 N1 C3 -179.6(6) . . . . ?
O1 C2 N1 C9 -2.1(9) . . . . ?
S1 C1 C2 N1 -177.8(4) . . . . ?
S1 C1 C2 O1 1.1(8) . . . . ?
S1 C1 C4 C3 177.9(5) . . . . ?
S1 C1 C4 S2 1.0(11) . . . . ?
S1 C5 C6 N2 -178.8(4) . . . . ?
S1 C5 C6 O3 1.3(9) . . . . ?
S1 C5 C8 C7 178.6(5) . . . . ?
S1 C5 C8 S2 -1.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Hexane'
####################################################################### 
# 
# 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_2h_16db99_dabna_2h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006407'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.875(C26 H27 N3 O6 S2), 0.875(C14 H10), 0.125(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.8747(11)
_cell_length_b                   7.1953(4)
_cell_length_c                   20.9267(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.899(3)
_cell_angle_gamma                90
_cell_volume                     3436.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27236
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.785
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4036
_reflns_number_total             8262
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         8262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      0.887
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(S1A)=Sof(S2A)=Sof(N1A)=
 Sof(N2A)=Sof(N3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1A)=Uiso(C2A)=Uiso(C3A)=Uiso(C4A)=Uiso(C5A)=Uiso(C6A)=Uiso(C7A)=
 Uiso(C8A)=Uiso(C9A)=Uiso(C10A)=Uiso(C11A)=Uiso(C12A)=Uiso(C13A)=Uiso(C14A)=
 Uiso(C15A)=Uiso(C16A)=Uiso(C17A)=Uiso(C18A)=Uiso(C19A)=Uiso(C20A)=Uiso(C21A)=
 Uiso(C22A)=Uiso(C23A)=Uiso(C24A)=Uiso(C25A)=Uiso(C26A)=Uiso(C27A)=Uiso(C28A)=
 Uiso(C29A)=Uiso(C30A)=Uiso(C31A)=Uiso(C32A)=Uiso(C33A)=Uiso(C34A)=Uiso(C35A)=
 Uiso(C36A)=Uiso(C37A)=Uiso(C38A)=Uiso(C39A)=Uiso(C40A)=Uiso(S1A)=Uiso(S2A)=
 Uiso(N1A)=Uiso(N2A)=Uiso(N3A)=Uiso(O1A)=Uiso(O2A)=Uiso(O3A)=Uiso(O4A)=
 Uiso(O5A)=Uiso(O6A)=FVAR(2)
3.a Free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A,C7A,C8A,C9A,C10A,C11A,C12A,C13A,C14A,C15A,C16A,C17A,
 C18A,C19A,C20A,C21A,C22A,C23A,C24A,C25A,C26A,C27A,C28A,C29A,C30A,C31A,C32A,
 C33A,C34A,C35A,C36A,C37A,C38A,C39A,C40A,S1A,S2A,N1A,N2A,N3A,O1A,O2A,O3A,O4A,
 O5A,O6A)
3.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.17680(10) 0.4126(3) 0.57688(11) 0.0287(6) Uani 0.875(2) 1 d . . P A 1
C2 C 0.12405(12) 0.4024(4) 0.53135(12) 0.0310(6) Uani 0.875(2) 1 d . . P A 1
C3 C 0.20386(12) 0.4854(4) 0.47602(12) 0.0327(6) Uani 0.875(2) 1 d . . P A 1
C4 C 0.22318(10) 0.4614(3) 0.54525(11) 0.0293(6) Uani 0.875(2) 1 d . . P A 1
C5 C 0.24089(11) 0.4188(4) 0.68301(12) 0.0289(6) Uani 0.875(2) 1 d . . P A 1
C6 C 0.25867(12) 0.4075(4) 0.75354(13) 0.0311(6) Uani 0.875(2) 1 d . . P A 1
C7 C 0.33756(11) 0.5016(4) 0.70074(12) 0.0298(6) Uani 0.875(2) 1 d . . P A 1
C8 C 0.28716(11) 0.4699(4) 0.65263(12) 0.0285(6) Uani 0.875(2) 1 d . . P A 1
C9 C 0.10764(12) 0.4297(4) 0.41198(12) 0.0263(6) Uani 0.875(2) 1 d . . P A 1
C10 C 0.04872(12) 0.4735(4) 0.41134(14) 0.0329(7) Uani 0.875(2) 1 d . . P A 1
H10 H 0.032221 0.511478 0.449697 0.039 Uiso 0.875(2) 1 calc R . P A 1
C11 C 0.01400(13) 0.4620(4) 0.35513(14) 0.0349(7) Uani 0.875(2) 1 d . . P A 1
H11 H -0.026594 0.490635 0.354162 0.042 Uiso 0.875(2) 1 calc R . P A 1
C12 C 0.03945(14) 0.4080(4) 0.30037(14) 0.0337(7) Uani 0.875(2) 1 d . . P A 1
C13 C 0.09777(15) 0.3643(5) 0.30020(14) 0.0375(7) Uani 0.875(2) 1 d . . P A 1
H13 H 0.114152 0.327435 0.261658 0.045 Uiso 0.875(2) 1 calc R . P A 1
C14 C 0.13228(14) 0.3745(4) 0.35659(13) 0.0352(7) Uani 0.875(2) 1 d . . P A 1
H14 H 0.172719 0.343773 0.357406 0.042 Uiso 0.875(2) 1 calc R . P A 1
C15 C 0.35378(12) 0.4685(4) 0.82109(12) 0.0311(6) Uani 0.875(2) 1 d . . P A 1
H15 H 0.387477 0.552626 0.813815 0.037 Uiso 0.875(2) 1 calc R . P A 1
C16 C 0.37913(13) 0.2783(4) 0.83838(13) 0.0359(7) Uani 0.875(2) 1 d . . P A 1
H16C H 0.347228 0.185384 0.833451 0.043 Uiso 0.875(2) 1 calc R . P A 1
H16D H 0.393450 0.279714 0.884094 0.043 Uiso 0.875(2) 1 calc R . P A 1
C17 C 0.42928(14) 0.2150(5) 0.79866(14) 0.0435(8) Uani 0.875(2) 1 d . . P A 1
H17C H 0.440914 0.087657 0.812133 0.052 Uiso 0.875(2) 1 calc R . P A 1
H17D H 0.414568 0.209014 0.753106 0.052 Uiso 0.875(2) 1 calc R . P A 1
C18 C 0.48337(13) 0.3383(5) 0.80396(13) 0.0415(8) Uani 0.875(2) 1 d . . P A 1
H18C H 0.471830 0.464868 0.789515 0.050 Uiso 0.875(2) 1 calc R . P A 1
H18D H 0.511694 0.290457 0.774228 0.050 Uiso 0.875(2) 1 calc R . P A 1
C19 C 0.51439(14) 0.3524(6) 0.87091(14) 0.0442(8) Uani 0.875(2) 1 d . . P A 1
H19C H 0.484466 0.358066 0.902873 0.053 Uiso 0.875(2) 1 calc R . P A 1
H19D H 0.537869 0.238387 0.879449 0.053 Uiso 0.875(2) 1 calc R . P A 1
C20 C 0.55446(13) 0.5207(7) 0.87983(15) 0.0593(11) Uani 0.875(2) 1 d . . P A 1
H20C H 0.579472 0.527966 0.843122 0.071 Uiso 0.875(2) 1 calc R . P A 1
H20D H 0.580527 0.502760 0.919075 0.071 Uiso 0.875(2) 1 calc R . P A 1
C21 C 0.52187(15) 0.7050(6) 0.88519(16) 0.0551(9) Uani 0.875(2) 1 d . . P A 1
H21C H 0.549306 0.808588 0.878629 0.066 Uiso 0.875(2) 1 calc R . P A 1
H21D H 0.490015 0.711479 0.850789 0.066 Uiso 0.875(2) 1 calc R . P A 1
C22 C 0.49591(16) 0.7293(6) 0.94950(14) 0.0475(9) Uani 0.875(2) 1 d . . P A 1
H22C H 0.527557 0.769124 0.981158 0.057 Uiso 0.875(2) 1 calc R . P A 1
H22D H 0.481777 0.606706 0.963451 0.057 Uiso 0.875(2) 1 calc R . P A 1
C23 C 0.44537(18) 0.8686(6) 0.95108(16) 0.0533(9) Uani 0.875(2) 1 d . . P A 1
H23C H 0.434748 0.882230 0.995922 0.064 Uiso 0.875(2) 1 calc R . P A 1
H23D H 0.459179 0.991156 0.936781 0.064 Uiso 0.875(2) 1 calc R . P A 1
C24 C 0.39082(16) 0.8153(5) 0.90977(15) 0.0462(8) Uani 0.875(2) 1 d . . P A 1
H24C H 0.401187 0.805912 0.864723 0.055 Uiso 0.875(2) 1 calc R . P A 1
H24D H 0.361624 0.916276 0.912027 0.055 Uiso 0.875(2) 1 calc R . P A 1
C25 C 0.36260(14) 0.6340(5) 0.92834(13) 0.0411(7) Uani 0.875(2) 1 d . . P A 1
H25C H 0.340701 0.655321 0.966885 0.049 Uiso 0.875(2) 1 calc R . P A 1
H25D H 0.393822 0.542185 0.939729 0.049 Uiso 0.875(2) 1 calc R . P A 1
C26 C 0.32095(13) 0.5526(5) 0.87565(13) 0.0403(7) Uani 0.875(2) 1 d . . P A 1
H26C H 0.294377 0.651565 0.858181 0.048 Uiso 0.875(2) 1 calc R . P A 1
H26D H 0.296657 0.455157 0.894188 0.048 Uiso 0.875(2) 1 calc R . P A 1
N1 N 0.14372(10) 0.4415(3) 0.47058(10) 0.0291(5) Uani 0.875(2) 1 d . . P A 1
N2 N 0.31698(10) 0.4594(3) 0.76039(10) 0.0305(5) Uani 0.875(2) 1 d . . P A 1
N3 N 0.00286(16) 0.4007(5) 0.24001(15) 0.0491(7) Uani 0.875(2) 1 d . . P A 1
O1 O 0.07547(9) 0.3583(3) 0.54366(11) 0.0353(5) Uani 0.875(2) 1 d . . P A 1
O2 O 0.23443(10) 0.5233(4) 0.43356(9) 0.0422(5) Uani 0.875(2) 1 d . . P A 1
O3 O 0.22783(10) 0.3601(4) 0.79497(10) 0.0416(6) Uani 0.875(2) 1 d . . P A 1
O4 O 0.38607(8) 0.5529(3) 0.69093(10) 0.0388(5) Uani 0.875(2) 1 d . . P A 1
O5 O -0.05037(16) 0.4094(6) 0.24179(16) 0.0826(9) Uani 0.875(2) 1 d . . P A 1
O6 O 0.02723(18) 0.3848(6) 0.19032(13) 0.0785(8) Uani 0.875(2) 1 d . . P A 1
S1 S 0.16890(6) 0.3666(2) 0.65648(7) 0.0347(3) Uani 0.875(2) 1 d . . P A 1
S2 S 0.29566(5) 0.4947(2) 0.57040(6) 0.0359(3) Uani 0.875(2) 1 d . . P A 1
C27 C 0.12601(11) 0.8524(4) 0.61505(13) 0.0372(7) Uani 0.875(2) 1 d . . P A 1
H27 H 0.091606 0.819229 0.635373 0.045 Uiso 0.875(2) 1 calc R . P A 1
C28 C 0.12208(12) 0.8808(4) 0.54981(14) 0.0394(7) Uani 0.875(2) 1 d . . P A 1
C29 C 0.06829(14) 0.8662(4) 0.51147(17) 0.0516(9) Uani 0.875(2) 1 d . . P A 1
H29 H 0.033450 0.835334 0.531351 0.062 Uiso 0.875(2) 1 calc R . P A 1
C30 C 0.06568(17) 0.8955(4) 0.44716(19) 0.0637(11) Uani 0.875(2) 1 d . . P A 1
H30 H 0.029194 0.887042 0.422797 0.076 Uiso 0.875(2) 1 calc R . P A 1
C31 C 0.1163(2) 0.9378(4) 0.41700(18) 0.0652(11) Uani 0.875(2) 1 d . . P A 1
H31 H 0.114267 0.953965 0.371846 0.078 Uiso 0.875(2) 1 calc R . P A 1
C32 C 0.16801(18) 0.9560(4) 0.45054(17) 0.0569(9) Uani 0.875(2) 1 d . . P A 1
H32 H 0.201698 0.987641 0.428691 0.068 Uiso 0.875(2) 1 calc R . P A 1
C33 C 0.17376(13) 0.9293(4) 0.51826(15) 0.0416(7) Uani 0.875(2) 1 d . . P A 1
C34 C 0.22606(12) 0.9493(4) 0.55566(14) 0.0451(8) Uani 0.875(2) 1 d . . P A 1
H34 H 0.260422 0.982732 0.535302 0.054 Uiso 0.875(2) 1 calc R . P A 1
C35 C 0.23003(12) 0.9226(4) 0.62119(15) 0.0415(7) Uani 0.875(2) 1 d . . P A 1
C36 C 0.28347(14) 0.9448(4) 0.6597(2) 0.0587(9) Uani 0.875(2) 1 d . . P A 1
H36 H 0.318178 0.976412 0.639673 0.070 Uiso 0.875(2) 1 calc R . P A 1
C37 C 0.28593(17) 0.9218(5) 0.7239(2) 0.0668(11) Uani 0.875(2) 1 d . . P A 1
H37 H 0.322123 0.937934 0.748307 0.080 Uiso 0.875(2) 1 calc R . P A 1
C38 C 0.23518(19) 0.8742(5) 0.75495(16) 0.0618(10) Uani 0.875(2) 1 d . . P A 1
H38 H 0.236916 0.863854 0.800296 0.074 Uiso 0.875(2) 1 calc R . P A 1
C39 C 0.18384(15) 0.8431(5) 0.72009(15) 0.0494(8) Uani 0.875(2) 1 d . . P A 1
H39 H 0.150750 0.802358 0.741328 0.059 Uiso 0.875(2) 1 calc R . P A 1
C40 C 0.17829(12) 0.8702(4) 0.65225(14) 0.0380(7) Uani 0.875(2) 1 d . . P A 1
C1A C 0.1651(4) 0.5134(10) 0.5805(4) 0.0398(18) Uiso 0.125(2) 1 d . . P A 2
C2A C 0.1254(4) 0.3908(11) 0.5293(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C3A C 0.2036(4) 0.4821(13) 0.4733(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C4A C 0.2190(4) 0.5644(11) 0.5465(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C5A C 0.2439(4) 0.4084(12) 0.6804(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C6A C 0.2628(5) 0.3952(15) 0.7491(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C7A C 0.3404(4) 0.4962(15) 0.6958(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C8A C 0.2898(4) 0.4649(12) 0.6484(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C9A C 0.1071(5) 0.4231(14) 0.4106(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C10A C 0.0472(5) 0.4630(15) 0.4116(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H10A H 0.031211 0.498803 0.450459 0.048 Uiso 0.125(2) 1 calc R . P A 2
C11A C 0.0112(6) 0.4502(18) 0.3557(6) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H11A H -0.029612 0.474455 0.355581 0.048 Uiso 0.125(2) 1 calc R . P A 2
C12A C 0.0370(7) 0.401(2) 0.2996(6) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C13A C 0.0964(7) 0.363(2) 0.2978(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H13A H 0.112545 0.331790 0.258600 0.048 Uiso 0.125(2) 1 calc R . P A 2
C14A C 0.1315(6) 0.3718(18) 0.3538(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H14A H 0.172004 0.343136 0.353773 0.048 Uiso 0.125(2) 1 calc R . P A 2
C15A C 0.3588(5) 0.4596(18) 0.8156(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H15A H 0.391985 0.546153 0.808617 0.048 Uiso 0.125(2) 1 calc R . P A 2
C16A C 0.3851(6) 0.268(2) 0.8319(6) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H16A H 0.353514 0.173668 0.827014 0.048 Uiso 0.125(2) 1 calc R . P A 2
H16B H 0.400186 0.267563 0.877347 0.048 Uiso 0.125(2) 1 calc R . P A 2
C17A C 0.4349(6) 0.210(2) 0.7903(7) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H17A H 0.419425 0.204385 0.745013 0.048 Uiso 0.125(2) 1 calc R . P A 2
H17B H 0.447938 0.082751 0.802938 0.048 Uiso 0.125(2) 1 calc R . P A 2
C18A C 0.4888(6) 0.341(2) 0.7954(7) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H18A H 0.516906 0.299520 0.764356 0.048 Uiso 0.125(2) 1 calc R . P A 2
H18B H 0.475777 0.467785 0.782989 0.048 Uiso 0.125(2) 1 calc R . P A 2
C19A C 0.5209(6) 0.349(3) 0.8626(8) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H19A H 0.491625 0.350881 0.895313 0.048 Uiso 0.125(2) 1 calc R . P A 2
H19B H 0.545101 0.235866 0.869525 0.048 Uiso 0.125(2) 1 calc R . P A 2
C20A C 0.5603(6) 0.521(3) 0.8712(8) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H20A H 0.584516 0.530565 0.833882 0.048 Uiso 0.125(2) 1 calc R . P A 2
H20B H 0.587125 0.503507 0.909825 0.048 Uiso 0.125(2) 1 calc R . P A 2
C21A C 0.5262(6) 0.706(3) 0.8779(7) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H21A H 0.552853 0.812240 0.871921 0.048 Uiso 0.125(2) 1 calc R . P A 2
H21B H 0.493828 0.712968 0.844022 0.048 Uiso 0.125(2) 1 calc R . P A 2
C22A C 0.5009(7) 0.721(3) 0.9443(7) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H22A H 0.532765 0.757284 0.976145 0.048 Uiso 0.125(2) 1 calc R . P A 2
H22B H 0.486846 0.596359 0.956532 0.048 Uiso 0.125(2) 1 calc R . P A 2
C23A C 0.4495(8) 0.862(3) 0.9472(6) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H23A H 0.439388 0.875219 0.992304 0.048 Uiso 0.125(2) 1 calc R . P A 2
H23B H 0.462784 0.985475 0.932804 0.048 Uiso 0.125(2) 1 calc R . P A 2
C24A C 0.3940(7) 0.806(2) 0.9059(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H24A H 0.363905 0.903509 0.909171 0.048 Uiso 0.125(2) 1 calc R . P A 2
H24B H 0.403681 0.798970 0.860528 0.048 Uiso 0.125(2) 1 calc R . P A 2
C25A C 0.3683(7) 0.619(2) 0.9250(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H25A H 0.347102 0.636184 0.964344 0.048 Uiso 0.125(2) 1 calc R . P A 2
H25B H 0.400577 0.530007 0.934908 0.048 Uiso 0.125(2) 1 calc R . P A 2
C26A C 0.3256(6) 0.537(2) 0.8715(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H26A H 0.302302 0.436456 0.889557 0.048 Uiso 0.125(2) 1 calc R . P A 2
H26B H 0.298149 0.635307 0.855170 0.048 Uiso 0.125(2) 1 calc R . P A 2
C27A C 0.1350(3) 0.7139(13) 0.6070(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H27A H 0.099175 0.688201 0.630356 0.048 Uiso 0.125(2) 1 calc R . P A 2
C28A C 0.1208(4) 0.8341(12) 0.5476(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C29A C 0.0645(4) 0.8612(15) 0.5189(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H29A H 0.030568 0.833463 0.540853 0.048 Uiso 0.125(2) 1 calc R . P A 2
C30A C 0.0606(5) 0.9283(14) 0.4587(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H30A H 0.022946 0.942600 0.437055 0.048 Uiso 0.125(2) 1 calc R . P A 2
C31A C 0.1112(5) 0.9787(13) 0.4265(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H31A H 0.106838 1.029963 0.384569 0.048 Uiso 0.125(2) 1 calc R . P A 2
C32A C 0.1667(5) 0.9534(13) 0.4558(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H32A H 0.200599 0.985837 0.434475 0.048 Uiso 0.125(2) 1 calc R . P A 2
C33A C 0.1717(4) 0.8796(10) 0.5171(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C34A C 0.2270(4) 0.7990(11) 0.5484(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H34A H 0.262283 0.839574 0.526318 0.048 Uiso 0.125(2) 1 calc R . P A 2
C35A C 0.2316(4) 0.8539(10) 0.6190(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
C36A C 0.2803(4) 0.9295(12) 0.6524(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H36A H 0.314049 0.962846 0.631006 0.048 Uiso 0.125(2) 1 calc R . P A 2
C37A C 0.2784(5) 0.9556(13) 0.7187(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H37A H 0.311400 1.004300 0.743160 0.048 Uiso 0.125(2) 1 calc R . P A 2
C38A C 0.2287(5) 0.9104(16) 0.7477(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H38A H 0.227509 0.929144 0.792484 0.048 Uiso 0.125(2) 1 calc R . P A 2
C39A C 0.1800(4) 0.8381(17) 0.7138(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
H39A H 0.145820 0.808079 0.735087 0.048 Uiso 0.125(2) 1 calc R . P A 2
C40A C 0.1814(4) 0.8104(13) 0.6494(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
S1A S 0.1722(5) 0.3522(13) 0.6538(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
S2A S 0.2976(4) 0.5174(15) 0.5682(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
N1A N 0.1433(5) 0.4341(12) 0.4686(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
N2A N 0.3214(5) 0.4519(15) 0.7558(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
N3A N -0.0005(8) 0.392(2) 0.2404(6) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
O1A O 0.0774(5) 0.3411(15) 0.5424(6) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
O2A O 0.2331(5) 0.5236(18) 0.4308(4) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
O3A O 0.2329(6) 0.3422(19) 0.7916(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
O4A O 0.3882(4) 0.5510(18) 0.6855(5) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
O5A O -0.0533(8) 0.398(2) 0.2431(7) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2
O6A O 0.0234(9) 0.383(3) 0.1898(6) 0.0398(18) Uiso 0.125(2) 1 d G . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.488(3) . ?
C1 C4 1.335(3) . ?
C1 S1 1.720(3) . ?
C2 N1 1.406(3) . ?
C2 O1 1.200(3) . ?
C3 C4 1.496(3) . ?
C3 N1 1.409(3) . ?
C3 O2 1.199(3) . ?
C4 S2 1.722(2) . ?
C5 C6 1.506(3) . ?
C5 C8 1.323(3) . ?
C5 S1 1.743(2) . ?
C6 N2 1.383(3) . ?
C6 O3 1.204(3) . ?
C7 C8 1.496(3) . ?
C7 N2 1.397(3) . ?
C7 O4 1.200(3) . ?
C8 S2 1.754(2) . ?
C9 C10 1.383(3) . ?
C9 C14 1.381(3) . ?
C9 N1 1.433(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(3) . ?
C12 C13 1.371(3) . ?
C12 N3 1.468(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(3) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.520(3) . ?
C15 C26 1.533(3) . ?
C15 N2 1.477(3) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.531(3) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.520(4) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.530(3) . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.523(4) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.529(4) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.518(4) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.532(4) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.518(3) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.518(4) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.524(3) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.222(3) . ?
N3 O6 1.218(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(4) . ?
C27 C40 1.388(3) . ?
C28 C29 1.426(4) . ?
C28 C33 1.436(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.359(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.339(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.427(4) . ?
C33 C34 1.392(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(4) . ?
C35 C36 1.426(4) . ?
C35 C40 1.439(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.351(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.411(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.358(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.430(4) . ?
C1A C2A 1.6187 . ?
C1A C4A 1.5095 . ?
C1A C27A 1.7077 . ?
C1A S1A 1.9216 . ?
C2A N1A 1.3956 . ?
C2A O1A 1.2039 . ?
C3A C4A 1.6578 . ?
C3A N1A 1.4194 . ?
C3A O2A 1.1896 . ?
C4A C34A 1.6983 . ?
C4A S2A 1.8559 . ?
C5A C6A 1.4753 . ?
C5A C8A 1.3453 . ?
C5A S1A 1.7448 . ?
C6A N2A 1.4002 . ?
C6A O3A 1.2194 . ?
C7A C8A 1.4881 . ?
C7A N2A 1.3931 . ?
C7A O4A 1.1973 . ?
C8A S2A 1.7413 . ?
C9A C10A 1.4025 . ?
C9A C14A 1.3972 . ?
C9A N1A 1.4233 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3858 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3963 . ?
C12A C13A 1.3870 . ?
C12A N3A 1.4609 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3750 . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.5349 . ?
C15A C26A 1.5417 . ?
C15A N2A 1.4675 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.5383 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.5507 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.5424 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.5320 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.5561 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.5444 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.5620 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.5413 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.5305 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.5518 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.5316 . ?
C27A C40A 1.5060 . ?
C28A C29A 1.3968 . ?
C28A C33A 1.4024 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3466 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.4267 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3843 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3857 . ?
C33A C34A 1.5026 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.5252 . ?
C35A C36A 1.3844 . ?
C35A C40A 1.3862 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.4036 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3639 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.3804 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.3652 . ?
N3A O5A 1.2132 . ?
N3A O6A 1.2264 . ?

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
C2 C1 S1 118.47(18) . . ?
C4 C1 C2 109.4(2) . . ?
C4 C1 S1 132.1(2) . . ?
N1 C2 C1 105.9(2) . . ?
O1 C2 C1 126.7(2) . . ?
O1 C2 N1 127.2(2) . . ?
N1 C3 C4 105.97(19) . . ?
O2 C3 C4 126.5(2) . . ?
O2 C3 N1 127.4(2) . . ?
C1 C4 C3 108.6(2) . . ?
C1 C4 S2 131.8(2) . . ?
C3 C4 S2 119.68(17) . . ?
C6 C5 S1 119.13(17) . . ?
C8 C5 C6 108.3(2) . . ?
C8 C5 S1 132.6(2) . . ?
N2 C6 C5 106.3(2) . . ?
O3 C6 C5 126.1(2) . . ?
O3 C6 N2 127.6(2) . . ?
N2 C7 C8 106.09(19) . . ?
O4 C7 C8 127.7(2) . . ?
O4 C7 N2 126.2(2) . . ?
C5 C8 C7 108.9(2) . . ?
C5 C8 S2 130.2(2) . . ?
C7 C8 S2 120.88(17) . . ?
C10 C9 N1 119.9(2) . . ?
C14 C9 C10 120.7(2) . . ?
C14 C9 N1 119.4(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.5(2) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 N3 118.6(2) . . ?
C13 C12 C11 122.3(2) . . ?
C13 C12 N3 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.5(2) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C26 112.1(2) . . ?
C26 C15 H15 107.2 . . ?
N2 C15 H15 107.2 . . ?
N2 C15 C16 110.5(2) . . ?
N2 C15 C26 112.24(19) . . ?
C15 C16 H16C 108.5 . . ?
C15 C16 H16D 108.5 . . ?
C15 C16 C17 115.2(2) . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.5 . . ?
C17 C16 H16D 108.5 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.0(2) . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.4 . . ?
C17 C18 H18D 108.4 . . ?
C17 C18 C19 115.5(2) . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.4 . . ?
C19 C18 H18D 108.4 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 C18 113.8(2) . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 114.0(2) . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 H20C 108.8 . . ?
C21 C20 H20D 108.8 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 C20 112.8(2) . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
C21 C22 C23 115.8(2) . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.5(2) . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
C23 C24 C25 114.7(2) . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 H24C 108.6 . . ?
C25 C24 H24D 108.6 . . ?
C24 C25 H25C 108.8 . . ?
C24 C25 H25D 108.8 . . ?
C24 C25 C26 113.6(2) . . ?
H25C C25 H25D 107.7 . . ?
C26 C25 H25C 108.8 . . ?
C26 C25 H25D 108.8 . . ?
C15 C26 H26C 109.2 . . ?
C15 C26 H26D 109.2 . . ?
C25 C26 C15 112.1(2) . . ?
C25 C26 H26C 109.2 . . ?
C25 C26 H26D 109.2 . . ?
H26C C26 H26D 107.9 . . ?
C2 N1 C3 110.04(19) . . ?
C2 N1 C9 124.11(19) . . ?
C3 N1 C9 125.79(19) . . ?
C6 N2 C7 110.31(19) . . ?
C6 N2 C15 126.19(19) . . ?
C7 N2 C15 123.50(19) . . ?
O5 N3 C12 118.9(2) . . ?
O6 N3 C12 118.1(2) . . ?
O6 N3 O5 123.0(2) . . ?
C1 S1 C5 96.19(12) . . ?
C4 S2 C8 96.73(11) . . ?
C28 C27 H27 118.7 . . ?
C28 C27 C40 122.5(2) . . ?
C40 C27 H27 118.7 . . ?
C27 C28 C29 122.8(3) . . ?
C27 C28 C33 119.4(3) . . ?
C29 C28 C33 117.7(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C28 117.8(3) . . ?
C34 C33 C28 118.0(3) . . ?
C34 C33 C32 124.2(3) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.6(3) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 122.7(3) . . ?
C34 C35 C40 119.0(3) . . ?
C36 C35 C40 118.3(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.7(3) . . ?
C40 C39 H39 119.1 . . ?
C27 C40 C35 118.4(3) . . ?
C27 C40 C39 124.0(3) . . ?
C39 C40 C35 117.6(3) . . ?
C2A C1A C27A 117.0 . . ?
C2A C1A S1A 102.2 . . ?
C4A C1A C2A 105.2 . . ?
C4A C1A C27A 108.0 . . ?
C4A C1A S1A 119.8 . . ?
C27A C1A S1A 105.3 . . ?
N1A C2A C1A 107.1 . . ?
O1A C2A C1A 119.5 . . ?
O1A C2A N1A 127.0 . . ?
N1A C3A C4A 107.2 . . ?
O2A C3A C4A 120.3 . . ?
O2A C3A N1A 127.5 . . ?
C1A C4A C3A 102.6 . . ?
C1A C4A C34A 108.7 . . ?
C1A C4A S2A 130.4 . . ?
C3A C4A C34A 113.2 . . ?
C3A C4A S2A 107.7 . . ?
C34A C4A S2A 94.2 . . ?
C6A C5A S1A 120.1 . . ?
C8A C5A C6A 108.5 . . ?
C8A C5A S1A 131.4 . . ?
N2A C6A C5A 107.1 . . ?
O3A C6A C5A 126.2 . . ?
O3A C6A N2A 126.7 . . ?
N2A C7A C8A 106.9 . . ?
O4A C7A C8A 127.5 . . ?
O4A C7A N2A 125.6 . . ?
C5A C8A C7A 108.2 . . ?
C5A C8A S2A 132.8 . . ?
C7A C8A S2A 118.9 . . ?
C10A C9A N1A 119.2 . . ?
C14A C9A C10A 120.8 . . ?
C14A C9A N1A 119.9 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 121.1 . . ?
C10A C11A C12A 117.8 . . ?
C12A C11A H11A 121.1 . . ?
C11A C12A N3A 117.7 . . ?
C13A C12A C11A 122.9 . . ?
C13A C12A N3A 119.4 . . ?
C12A C13A H13A 120.5 . . ?
C14A C13A C12A 118.9 . . ?
C14A C13A H13A 120.5 . . ?
C9A C14A H14A 120.2 . . ?
C13A C14A C9A 119.6 . . ?
C13A C14A H14A 120.2 . . ?
C16A C15A H15A 107.6 . . ?
C16A C15A C26A 111.3 . . ?
C26A C15A H15A 107.6 . . ?
N2A C15A H15A 107.6 . . ?
N2A C15A C16A 110.6 . . ?
N2A C15A C26A 111.8 . . ?
C15A C16A H16A 108.7 . . ?
C15A C16A H16B 108.7 . . ?
C15A C16A C17A 114.4 . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A H16A 108.7 . . ?
C17A C16A H16B 108.7 . . ?
C16A C17A H17A 108.7 . . ?
C16A C17A H17B 108.7 . . ?
C16A C17A C18A 114.3 . . ?
H17A C17A H17B 107.6 . . ?
C18A C17A H17A 108.7 . . ?
C18A C17A H17B 108.7 . . ?
C17A C18A H18A 108.7 . . ?
C17A C18A H18B 108.7 . . ?
H18A C18A H18B 107.6 . . ?
C19A C18A C17A 114.4 . . ?
C19A C18A H18A 108.7 . . ?
C19A C18A H18B 108.7 . . ?
C18A C19A H19A 109.2 . . ?
C18A C19A H19B 109.2 . . ?
H19A C19A H19B 107.9 . . ?
C20A C19A C18A 112.2 . . ?
C20A C19A H19A 109.2 . . ?
C20A C19A H19B 109.2 . . ?
C19A C20A H20A 108.7 . . ?
C19A C20A H20B 108.7 . . ?
C19A C20A C21A 114.1 . . ?
H20A C20A H20B 107.6 . . ?
C21A C20A H20A 108.7 . . ?
C21A C20A H20B 108.7 . . ?
C20A C21A H21A 109.4 . . ?
C20A C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
C22A C21A C20A 111.0 . . ?
C22A C21A H21A 109.4 . . ?
C22A C21A H21B 109.4 . . ?
C21A C22A H22A 108.7 . . ?
C21A C22A H22B 108.7 . . ?
C21A C22A C23A 114.2 . . ?
H22A C22A H22B 107.6 . . ?
C23A C22A H22A 108.7 . . ?
C23A C22A H22B 108.7 . . ?
C22A C23A H23A 108.9 . . ?
C22A C23A H23B 108.9 . . ?
H23A C23A H23B 107.7 . . ?
C24A C23A C22A 113.4 . . ?
C24A C23A H23A 108.9 . . ?
C24A C23A H23B 108.9 . . ?
C23A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
H24A C24A H24B 107.7 . . ?
C25A C24A C23A 113.7 . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 109.2 . . ?
C24A C25A H25B 109.2 . . ?
C24A C25A C26A 112.2 . . ?
H25A C25A H25B 107.9 . . ?
C26A C25A H25A 109.2 . . ?
C26A C25A H25B 109.2 . . ?
C15A C26A C25A 111.6 . . ?
C15A C26A H26A 109.3 . . ?
C15A C26A H26B 109.3 . . ?
C25A C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
C1A C27A H27A 111.4 . . ?
C28A C27A C1A 106.3 . . ?
C28A C27A H27A 111.4 . . ?
C40A C27A C1A 107.3 . . ?
C40A C27A H27A 111.4 . . ?
C40A C27A C28A 108.7 . . ?
C29A C28A C27A 124.5 . . ?
C29A C28A C33A 122.8 . . ?
C33A C28A C27A 111.3 . . ?
C28A C29A H29A 121.5 . . ?
C30A C29A C28A 117.0 . . ?
C30A C29A H29A 121.5 . . ?
C29A C30A H30A 119.1 . . ?
C29A C30A C31A 121.9 . . ?
C31A C30A H30A 119.1 . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.4 . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A H32A 120.8 . . ?
C31A C32A C33A 118.4 . . ?
C33A C32A H32A 120.8 . . ?
C28A C33A C34A 114.4 . . ?
C32A C33A C28A 119.5 . . ?
C32A C33A C34A 124.4 . . ?
C4A C34A H34A 111.6 . . ?
C33A C34A C4A 106.7 . . ?
C33A C34A H34A 111.6 . . ?
C33A C34A C35A 108.8 . . ?
C35A C34A C4A 106.3 . . ?
C35A C34A H34A 111.6 . . ?
C36A C35A C34A 126.2 . . ?
C36A C35A C40A 121.3 . . ?
C40A C35A C34A 112.4 . . ?
C35A C36A H36A 120.8 . . ?
C35A C36A C37A 118.3 . . ?
C37A C36A H36A 120.8 . . ?
C36A C37A H37A 120.3 . . ?
C38A C37A C36A 119.3 . . ?
C38A C37A H37A 120.3 . . ?
C37A C38A H38A 119.0 . . ?
C37A C38A C39A 122.0 . . ?
C39A C38A H38A 119.0 . . ?
C38A C39A H39A 120.4 . . ?
C40A C39A C38A 119.3 . . ?
C40A C39A H39A 120.4 . . ?
C35A C40A C27A 114.0 . . ?
C39A C40A C27A 125.8 . . ?
C39A C40A C35A 119.8 . . ?
C5A S1A C1A 98.1 . . ?
C8A S2A C4A 96.6 . . ?
C2A N1A C3A 109.6 . . ?
C2A N1A C9A 125.0 . . ?
C3A N1A C9A 125.3 . . ?
C6A N2A C15A 126.6 . . ?
C7A N2A C6A 109.3 . . ?
C7A N2A C15A 124.1 . . ?
O5A N3A C12A 119.2 . . ?
O5A N3A O6A 123.2 . . ?
O6A N3A C12A 117.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 O1 0.95 2.41 2.915(3) 113.2 . yes
C10 H10 O1 0.95 2.65 3.284(4) 124.8 3_566 yes
C13 H13 S1 0.95 2.96 3.888(3) 167.3 4_565 yes
C14 H14 O2 0.95 2.43 2.948(3) 114.2 . yes
C14 H14 O3 0.95 2.38 3.110(4) 133.2 4_565 yes
C10A H10A O1A 0.95 2.41 2.913 112.5 . yes
C13A H13A S1A 0.95 2.97 3.90(2) 165.6 4_565 yes
C14A H14A O2A 0.95 2.44 2.948 113.6 . yes
C14A H14A O3A 0.95 2.38 3.14(2) 136.9 4_565 yes

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
C1 C2 N1 C3 -3.4(3) . . . . ?
C1 C2 N1 C9 174.1(2) . . . . ?
C1 C4 S2 C8 -6.5(3) . . . . ?
C2 C1 C4 C3 -0.4(3) . . . . ?
C2 C1 C4 S2 -179.5(2) . . . . ?
C2 C1 S1 C5 -175.4(2) . . . . ?
C3 C4 S2 C8 174.5(2) . . . . ?
C4 C1 C2 N1 2.3(3) . . . . ?
C4 C1 C2 O1 178.1(2) . . . . ?
C4 C1 S1 C5 3.4(3) . . . . ?
C4 C3 N1 C2 3.1(3) . . . . ?
C4 C3 N1 C9 -174.3(2) . . . . ?
C5 C6 N2 C7 -0.2(3) . . . . ?
C5 C6 N2 C15 -179.6(2) . . . . ?
C5 C8 S2 C4 7.4(3) . . . . ?
C6 C5 C8 C7 -1.9(3) . . . . ?
C6 C5 C8 S2 176.04(19) . . . . ?
C6 C5 S1 C1 177.9(2) . . . . ?
C7 C8 S2 C4 -174.9(2) . . . . ?
C8 C5 C6 N2 1.3(3) . . . . ?
C8 C5 C6 O3 -177.8(2) . . . . ?
C8 C5 S1 C1 -2.3(3) . . . . ?
C8 C7 N2 C6 -0.9(3) . . . . ?
C8 C7 N2 C15 178.5(2) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C9 C14 C13 0.4(4) . . . . ?
C10 C9 N1 C2 33.8(3) . . . . ?
C10 C9 N1 C3 -149.2(2) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C10 C11 C12 N3 -178.3(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C11 C12 N3 O5 -13.1(4) . . . . ?
C11 C12 N3 O6 167.4(3) . . . . ?
C12 C13 C14 C9 -0.5(4) . . . . ?
C13 C12 N3 O5 168.0(3) . . . . ?
C13 C12 N3 O6 -11.5(4) . . . . ?
C14 C9 C10 C11 0.1(4) . . . . ?
C14 C9 N1 C2 -146.3(2) . . . . ?
C14 C9 N1 C3 30.8(4) . . . . ?
C15 C16 C17 C18 61.4(3) . . . . ?
C16 C15 C26 C25 78.1(3) . . . . ?
C16 C15 N2 C6 84.2(3) . . . . ?
C16 C15 N2 C7 -95.0(3) . . . . ?
C16 C17 C18 C19 62.3(3) . . . . ?
C17 C18 C19 C20 -160.7(2) . . . . ?
C18 C19 C20 C21 73.5(3) . . . . ?
C19 C20 C21 C22 74.5(3) . . . . ?
C20 C21 C22 C23 -158.6(2) . . . . ?
C21 C22 C23 C24 64.0(3) . . . . ?
C22 C23 C24 C25 61.4(3) . . . . ?
C23 C24 C25 C26 -161.8(2) . . . . ?
C24 C25 C26 C15 73.5(3) . . . . ?
C26 C15 C16 C17 -159.4(2) . . . . ?
C26 C15 N2 C6 -41.7(3) . . . . ?
C26 C15 N2 C7 139.0(2) . . . . ?
N1 C3 C4 C1 -1.6(3) . . . . ?
N1 C3 C4 S2 177.59(17) . . . . ?
N1 C9 C10 C11 -179.9(2) . . . . ?
N1 C9 C14 C13 -179.5(2) . . . . ?
N2 C7 C8 C5 1.7(3) . . . . ?
N2 C7 C8 S2 -176.39(17) . . . . ?
N2 C15 C16 C17 74.6(3) . . . . ?
N2 C15 C26 C25 -156.8(2) . . . . ?
N3 C12 C13 C14 178.8(2) . . . . ?
O1 C2 N1 C3 -179.2(2) . . . . ?
O1 C2 N1 C9 -1.7(4) . . . . ?
O2 C3 C4 C1 -177.5(3) . . . . ?
O2 C3 C4 S2 1.7(4) . . . . ?
O2 C3 N1 C2 179.0(3) . . . . ?
O2 C3 N1 C9 1.6(4) . . . . ?
O3 C6 N2 C7 178.9(2) . . . . ?
O3 C6 N2 C15 -0.5(4) . . . . ?
O4 C7 C8 C5 -178.2(2) . . . . ?
O4 C7 C8 S2 3.7(4) . . . . ?
O4 C7 N2 C6 179.1(2) . . . . ?
O4 C7 N2 C15 -1.5(4) . . . . ?
S1 C1 C2 N1 -178.64(17) . . . . ?
S1 C1 C2 O1 -2.8(4) . . . . ?
S1 C1 C4 C3 -179.3(2) . . . . ?
S1 C1 C4 S2 1.6(4) . . . . ?
S1 C5 C6 N2 -178.80(16) . . . . ?
S1 C5 C6 O3 2.1(4) . . . . ?
S1 C5 C8 C7 178.3(2) . . . . ?
S1 C5 C8 S2 -3.8(4) . . . . ?
C27 C28 C29 C30 179.8(3) . . . . ?
C27 C28 C33 C32 179.5(3) . . . . ?
C27 C28 C33 C34 -1.3(4) . . . . ?
C28 C27 C40 C35 0.7(4) . . . . ?
C28 C27 C40 C39 179.5(3) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C28 C33 C34 C35 0.7(4) . . . . ?
C29 C28 C33 C32 -1.2(4) . . . . ?
C29 C28 C33 C34 178.1(3) . . . . ?
C29 C30 C31 C32 -2.1(5) . . . . ?
C30 C31 C32 C33 1.4(5) . . . . ?
C31 C32 C33 C28 0.3(4) . . . . ?
C31 C32 C33 C34 -178.9(3) . . . . ?
C32 C33 C34 C35 179.9(3) . . . . ?
C33 C28 C29 C30 0.5(4) . . . . ?
C33 C34 C35 C36 -179.4(3) . . . . ?
C33 C34 C35 C40 0.6(4) . . . . ?
C34 C35 C36 C37 178.5(3) . . . . ?
C34 C35 C40 C27 -1.3(4) . . . . ?
C34 C35 C40 C39 179.9(3) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C36 C35 C40 C27 178.7(3) . . . . ?
C36 C35 C40 C39 -0.2(4) . . . . ?
C36 C37 C38 C39 2.8(5) . . . . ?
C37 C38 C39 C40 -4.6(5) . . . . ?
C38 C39 C40 C27 -175.6(3) . . . . ?
C38 C39 C40 C35 3.2(4) . . . . ?
C40 C27 C28 C29 -178.7(3) . . . . ?
C40 C27 C28 C33 0.6(4) . . . . ?
C40 C35 C36 C37 -1.5(4) . . . . ?
C1A C2A N1A C3A 30.4 . . . . ?
C1A C2A N1A C9A -152.4 . . . . ?
C1A C4A C34A C33A -57.8 . . . . ?
C1A C4A C34A C35A 58.2 . . . . ?
C1A C4A S2A C8A -17.3 . . . . ?
C1A C27A C28A C29A 104.6 . . . . ?
C1A C27A C28A C33A -62.1 . . . . ?
C1A C27A C40A C35A 59.3 . . . . ?
C1A C27A C40A C39A -113.4 . . . . ?
C2A C1A C4A C3A 5.2 . . . . ?
C2A C1A C4A C34A 125.3 . . . . ?
C2A C1A C4A S2A -121.7 . . . . ?
C2A C1A C27A C28A -59.4 . . . . ?
C2A C1A C27A C40A -175.5 . . . . ?
C3A C4A C34A C33A 55.6 . . . . ?
C3A C4A C34A C35A 171.6 . . . . ?
C3A C4A S2A C8A -142.3 . . . . ?
C4A C1A C2A N1A -21.4 . . . . ?
C4A C1A C2A O1A -175.1 . . . . ?
C4A C1A C27A C28A 58.9 . . . . ?
C4A C1A C27A C40A -57.2 . . . . ?
C4A C3A N1A C2A -26.8 . . . . ?
C4A C3A N1A C9A 155.9 . . . . ?
C4A C34A C35A C36A 114.3 . . . . ?
C4A C34A C35A C40A -62.4 . . . . ?
C5A C6A N2A C7A -1.0 . . . . ?
C5A C6A N2A C15A -179.3 . . . . ?
C5A C8A S2A C4A 21.8 . . . . ?
C6A C5A C8A C7A -1.6 . . . . ?
C6A C5A C8A S2A -177.1 . . . . ?
C6A C5A S1A C1A 151.1 . . . . ?
C7A C8A S2A C4A -153.2 . . . . ?
C8A C5A C6A N2A 1.7 . . . . ?
C8A C5A C6A O3A -177.4 . . . . ?
C8A C5A S1A C1A -29.6 . . . . ?
C8A C7A N2A C6A 0.1 . . . . ?
C8A C7A N2A C15A 178.4 . . . . ?
C9A C10A C11A C12A -1.2 . . . . ?
C10A C9A C14A C13A 1.0 . . . . ?
C10A C9A N1A C2A 33.7 . . . . ?
C10A C9A N1A C3A -149.5 . . . . ?
C10A C11A C12A C13A 0.4 . . . . ?
C10A C11A C12A N3A -178.2 . . . . ?
C11A C12A C13A C14A 1.2 . . . . ?
C11A C12A N3A O5A -12.0 . . . . ?
C11A C12A N3A O6A 166.9 . . . . ?
C12A C13A C14A C9A -1.8 . . . . ?
C13A C12A N3A O5A 169.4 . . . . ?
C13A C12A N3A O6A -11.7 . . . . ?
C14A C9A C10A C11A 0.6 . . . . ?
C14A C9A N1A C2A -146.0 . . . . ?
C14A C9A N1A C3A 30.8 . . . . ?
C15A C16A C17A C18A 60.8 . . . . ?
C16A C15A C26A C25A 78.7 . . . . ?
C16A C15A N2A C6A 83.0 . . . . ?
C16A C15A N2A C7A -95.0 . . . . ?
C16A C17A C18A C19A 63.5 . . . . ?
C17A C18A C19A C20A -161.8 . . . . ?
C18A C19A C20A C21A 72.9 . . . . ?
C19A C20A C21A C22A 73.6 . . . . ?
C20A C21A C22A C23A -160.0 . . . . ?
C21A C22A C23A C24A 65.9 . . . . ?
C22A C23A C24A C25A 60.2 . . . . ?
C23A C24A C25A C26A -162.3 . . . . ?
C24A C25A C26A C15A 73.9 . . . . ?
C26A C15A C16A C17A -160.5 . . . . ?
C26A C15A N2A C6A -41.6 . . . . ?
C26A C15A N2A C7A 140.4 . . . . ?
C27A C1A C2A N1A 98.4 . . . . ?
C27A C1A C2A O1A -55.4 . . . . ?
C27A C1A C4A C3A -120.4 . . . . ?
C27A C1A C4A C34A -0.3 . . . . ?
C27A C1A C4A S2A 112.7 . . . . ?
C27A C28A C29A C30A -163.0 . . . . ?
C27A C28A C33A C32A 166.5 . . . . ?
C27A C28A C33A C34A 1.0 . . . . ?
C28A C27A C40A C35A -55.3 . . . . ?
C28A C27A C40A C39A 132.0 . . . . ?
C28A C29A C30A C31A -3.1 . . . . ?
C28A C33A C34A C4A 60.4 . . . . ?
C28A C33A C34A C35A -53.9 . . . . ?
C29A C28A C33A C32A -0.5 . . . . ?
C29A C28A C33A C34A -166.0 . . . . ?
C29A C30A C31A C32A 2.3 . . . . ?
C30A C31A C32A C33A -0.5 . . . . ?
C31A C32A C33A C28A -0.4 . . . . ?
C31A C32A C33A C34A 163.6 . . . . ?
C32A C33A C34A C4A -104.3 . . . . ?
C32A C33A C34A C35A 141.4 . . . . ?
C33A C28A C29A C30A 2.2 . . . . ?
C33A C34A C35A C36A -131.2 . . . . ?
C33A C34A C35A C40A 52.2 . . . . ?
C34A C4A S2A C8A 101.8 . . . . ?
C34A C35A C36A C37A -174.2 . . . . ?
C34A C35A C40A C27A 2.0 . . . . ?
C34A C35A C40A C39A 175.3 . . . . ?
C35A C36A C37A C38A -1.6 . . . . ?
C36A C35A C40A C27A -174.8 . . . . ?
C36A C35A C40A C39A -1.6 . . . . ?
C36A C37A C38A C39A 0.4 . . . . ?
C37A C38A C39A C40A 0.2 . . . . ?
C38A C39A C40A C27A 172.8 . . . . ?
C38A C39A C40A C35A 0.4 . . . . ?
C40A C27A C28A C29A -140.2 . . . . ?
C40A C27A C28A C33A 53.1 . . . . ?
C40A C35A C36A C37A 2.2 . . . . ?
S1A C1A C2A N1A -147.2 . . . . ?
S1A C1A C2A O1A 59.1 . . . . ?
S1A C1A C4A C3A 119.3 . . . . ?
S1A C1A C4A C34A -120.6 . . . . ?
S1A C1A C4A S2A -7.6 . . . . ?
S1A C1A C27A C28A -172.1 . . . . ?
S1A C1A C27A C40A 71.8 . . . . ?
S1A C5A C6A N2A -178.8 . . . . ?
S1A C5A C6A O3A 2.1 . . . . ?
S1A C5A C8A C7A 179.0 . . . . ?
S1A C5A C8A S2A 3.5 . . . . ?
S2A C4A C34A C33A 166.8 . . . . ?
S2A C4A C34A C35A -77.1 . . . . ?
N1A C3A C4A C1A 11.8 . . . . ?
N1A C3A C4A C34A -105.2 . . . . ?
N1A C3A C4A S2A 152.1 . . . . ?
N1A C9A C10A C11A -179.1 . . . . ?
N1A C9A C14A C13A -179.4 . . . . ?
N2A C7A C8A C5A 1.0 . . . . ?
N2A C7A C8A S2A 177.2 . . . . ?
N2A C15A C16A C17A 74.6 . . . . ?
N2A C15A C26A C25A -157.0 . . . . ?
N3A C12A C13A C14A 179.7 . . . . ?
O1A C2A N1A C3A -178.5 . . . . ?
O1A C2A N1A C9A -1.3 . . . . ?
O2A C3A C4A C1A 168.4 . . . . ?
O2A C3A C4A C34A 51.4 . . . . ?
O2A C3A C4A S2A -51.3 . . . . ?
O2A C3A N1A C2A 178.8 . . . . ?
O2A C3A N1A C9A 1.5 . . . . ?
O3A C6A N2A C7A 178.1 . . . . ?
O3A C6A N2A C15A -0.2 . . . . ?
O4A C7A C8A C5A -178.2 . . . . ?
O4A C7A C8A S2A -2.0 . . . . ?
O4A C7A N2A C6A 179.3 . . . . ?
O4A C7A N2A C15A -2.5 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Solid state reaction'
####################################################################### 
# 
# 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_60h_17db3_dabna_60h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006417'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.17(C26 H27 N3 O6 S2), 0.17(C14 H10), 0.83(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5908(12)
_cell_length_b                   7.4081(5)
_cell_length_c                   20.6913(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.236(4)
_cell_angle_gamma                90
_cell_volume                     3448.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      21.38
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22255
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.810
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3108
_reflns_number_total             6061
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=Uiso(C6)=Uiso(C7)=Uiso(C8)=
 Uiso(C9)=Uiso(C10)=Uiso(C11)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=Uiso(C16)=
 Uiso(C17)=Uiso(C18)=Uiso(C19)=Uiso(C20)=Uiso(C21)=Uiso(C22)=Uiso(C23)=
 Uiso(C24)=Uiso(C25)=Uiso(C26)=Uiso(N1)=Uiso(N2)=Uiso(N3)=Uiso(O1)=Uiso(O2)=
 Uiso(O3)=Uiso(O4)=Uiso(O5)=Uiso(O6)=Uiso(S1)=Uiso(S2)=Uiso(C27)=Uiso(C28)=
 Uiso(C29)=Uiso(C30)=Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=
 Uiso(C36)=Uiso(C37)=Uiso(C38)=Uiso(C39)=Uiso(C40)=FVAR(2)
3.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
3.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1804(4) 0.4043(10) 0.5735(4) 0.0430(14) Uiso 0.165(3) 1 d . . P A 1
C2 C 0.1270(4) 0.3932(11) 0.5261(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C3 C 0.2067(4) 0.4846(13) 0.4720(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C4 C 0.2267(4) 0.4580(11) 0.5426(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C5 C 0.2454(4) 0.4080(11) 0.6828(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C6 C 0.2637(5) 0.3934(14) 0.7548(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C7 C 0.3424(4) 0.4953(13) 0.7033(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C8 C 0.2916(4) 0.4637(11) 0.6532(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C9 C 0.1098(5) 0.4271(12) 0.4045(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C10 C 0.0499(5) 0.4641(13) 0.4031(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H10 H 0.032900 0.496291 0.441883 0.052 Uiso 0.165(3) 1 calc R . P A 1
C11 C 0.0147(5) 0.4541(15) 0.3452(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H11 H -0.026691 0.478265 0.343512 0.052 Uiso 0.165(3) 1 calc R . P A 1
C12 C 0.0407(6) 0.4085(16) 0.2895(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C13 C 0.1000(6) 0.3715(18) 0.2900(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H13 H 0.116833 0.340390 0.251095 0.052 Uiso 0.165(3) 1 calc R . P A 1
C14 C 0.1350(5) 0.3801(16) 0.3482(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H14 H 0.176280 0.353927 0.349635 0.052 Uiso 0.165(3) 1 calc R . P A 1
C15 C 0.3595(5) 0.4557(15) 0.8259(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H15 H 0.392978 0.540850 0.820076 0.052 Uiso 0.165(3) 1 calc R . P A 1
C16 C 0.3868(6) 0.2731(15) 0.8424(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H16C H 0.355214 0.180333 0.836125 0.052 Uiso 0.165(3) 1 calc R . P A 1
H16D H 0.401646 0.272623 0.888894 0.052 Uiso 0.165(3) 1 calc R . P A 1
C17 C 0.4378(6) 0.2195(18) 0.8024(6) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H17C H 0.450810 0.095713 0.815001 0.052 Uiso 0.165(3) 1 calc R . P A 1
H17D H 0.422615 0.216226 0.756021 0.052 Uiso 0.165(3) 1 calc R . P A 1
C18 C 0.4915(5) 0.343(2) 0.8099(6) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H18C H 0.478708 0.465792 0.795981 0.052 Uiso 0.165(3) 1 calc R . P A 1
H18D H 0.520533 0.300857 0.780148 0.052 Uiso 0.165(3) 1 calc R . P A 1
C19 C 0.5229(6) 0.354(2) 0.8787(6) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H19C H 0.492507 0.354966 0.910297 0.052 Uiso 0.165(3) 1 calc R . P A 1
H19D H 0.547628 0.244883 0.887057 0.052 Uiso 0.165(3) 1 calc R . P A 1
C20 C 0.5619(6) 0.520(3) 0.8900(7) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H20C H 0.587008 0.531690 0.853370 0.052 Uiso 0.165(3) 1 calc R . P A 1
H20D H 0.588755 0.501369 0.930004 0.052 Uiso 0.165(3) 1 calc R . P A 1
C21 C 0.5275(6) 0.694(2) 0.8963(6) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H21C H 0.494877 0.700118 0.861002 0.052 Uiso 0.165(3) 1 calc R . P A 1
H21D H 0.554296 0.797720 0.891092 0.052 Uiso 0.165(3) 1 calc R . P A 1
C22 C 0.5013(7) 0.710(2) 0.9614(6) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H22C H 0.533199 0.749612 0.994396 0.052 Uiso 0.165(3) 1 calc R . P A 1
H22D H 0.488139 0.589068 0.974240 0.052 Uiso 0.165(3) 1 calc R . P A 1
C23 C 0.4490(8) 0.840(2) 0.9632(6) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H23C H 0.438262 0.848516 1.008455 0.052 Uiso 0.165(3) 1 calc R . P A 1
H23D H 0.461914 0.961699 0.950320 0.052 Uiso 0.165(3) 1 calc R . P A 1
C24 C 0.3943(7) 0.7871(18) 0.9197(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H24C H 0.363834 0.882485 0.921948 0.052 Uiso 0.165(3) 1 calc R . P A 1
H24D H 0.404825 0.781581 0.874356 0.052 Uiso 0.165(3) 1 calc R . P A 1
C25 C 0.3673(7) 0.608(2) 0.9366(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H25C H 0.344958 0.624413 0.975126 0.052 Uiso 0.165(3) 1 calc R . P A 1
H25D H 0.399751 0.520799 0.948193 0.052 Uiso 0.165(3) 1 calc R . P A 1
C26 C 0.3258(6) 0.5299(18) 0.8814(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H26C H 0.297905 0.625013 0.864182 0.052 Uiso 0.165(3) 1 calc R . P A 1
H26D H 0.302069 0.431472 0.898647 0.052 Uiso 0.165(3) 1 calc R . P A 1
N1 N 0.1464(4) 0.4373(11) 0.4649(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
N2 N 0.3222(5) 0.4482(13) 0.7633(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
N3 N 0.0036(6) 0.4027(18) 0.2273(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
O1 O 0.0784(4) 0.3453(15) 0.5373(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
O2 O 0.2371(5) 0.5271(18) 0.4297(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
O3 O 0.2332(5) 0.3418(19) 0.7959(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
O4 O 0.3909(4) 0.5499(17) 0.6947(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
O5 O -0.0502(6) 0.4062(18) 0.2281(6) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
O6 O 0.0282(7) 0.393(2) 0.1771(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
S1 S 0.1731(4) 0.3532(14) 0.6540(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
S2 S 0.2997(4) 0.4946(15) 0.5699(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C27 C 0.1278(4) 0.8260(15) 0.6126(4) 0.0430(14) Uiso 0.165(3) 1 d . . P A 1
H27 H 0.090485 0.785034 0.624715 0.052 Uiso 0.165(3) 1 calc R . P A 1
C28 C 0.1326(3) 0.8726(12) 0.5491(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C29 C 0.0836(4) 0.8653(17) 0.5006(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H29 H 0.045927 0.826530 0.512224 0.052 Uiso 0.165(3) 1 calc R . P A 1
C30 C 0.0896(5) 0.9125(17) 0.4384(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H30 H 0.056212 0.908736 0.407009 0.052 Uiso 0.165(3) 1 calc R . P A 1
C31 C 0.1448(6) 0.9667(16) 0.4204(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H31 H 0.148797 0.995683 0.376311 0.052 Uiso 0.165(3) 1 calc R . P A 1
C32 C 0.1923(5) 0.9787(16) 0.4639(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H32 H 0.229065 1.018641 0.450169 0.052 Uiso 0.165(3) 1 calc R . P A 1
C33 C 0.1889(4) 0.9333(11) 0.5302(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C34 C 0.2365(3) 0.9460(13) 0.5777(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H34 H 0.273725 0.987345 0.565624 0.052 Uiso 0.165(3) 1 calc R . P A 1
C35 C 0.2316(4) 0.9010(11) 0.6415(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C36 C 0.2802(4) 0.9156(16) 0.6904(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H36 H 0.317745 0.955192 0.678616 0.052 Uiso 0.165(3) 1 calc R . P A 1
C37 C 0.2739(6) 0.8746(17) 0.7527(5) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H37 H 0.306941 0.885837 0.784314 0.052 Uiso 0.165(3) 1 calc R . P A 1
C38 C 0.2187(7) 0.8150(18) 0.7713(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H38 H 0.214185 0.791644 0.815776 0.052 Uiso 0.165(3) 1 calc R . P A 1
C39 C 0.1719(6) 0.7909(18) 0.7262(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
H39 H 0.135885 0.742343 0.739135 0.052 Uiso 0.165(3) 1 calc R . P A 1
C40 C 0.1754(4) 0.8368(12) 0.6598(4) 0.0430(14) Uiso 0.165(3) 1 d G . P A 1
C1A C 0.16903(15) 0.5012(5) 0.58321(16) 0.0351(10) Uani 0.835(3) 1 d . . P A 2
C2A C 0.12440(17) 0.4258(5) 0.53051(17) 0.0306(9) Uani 0.835(3) 1 d . . P A 2
C3A C 0.20504(17) 0.5143(5) 0.47663(18) 0.0308(9) Uani 0.835(3) 1 d . . P A 2
C4A C 0.22299(15) 0.5593(5) 0.54769(16) 0.0385(10) Uani 0.835(3) 1 d . . P A 2
C5A C 0.24768(16) 0.3752(4) 0.68077(17) 0.0296(9) Uani 0.835(3) 1 d . . P A 2
C6A C 0.26462(18) 0.3717(5) 0.75241(19) 0.0358(10) Uani 0.835(3) 1 d . . P A 2
C7A C 0.34331(17) 0.4777(5) 0.70125(18) 0.0310(9) Uani 0.835(3) 1 d . . P A 2
C8A C 0.29378(16) 0.4310(5) 0.65101(17) 0.0313(9) Uani 0.835(3) 1 d . . P A 2
C9A C 0.11080(16) 0.4410(4) 0.40986(16) 0.0236(8) Uani 0.835(3) 1 d . . P A 2
C10A C 0.05214(16) 0.5026(4) 0.40590(18) 0.0286(9) Uani 0.835(3) 1 d . . P A 2
H10A H 0.035484 0.543821 0.443758 0.034 Uiso 0.835(3) 1 calc R . P A 2
C11A C 0.01865(17) 0.5032(4) 0.34710(19) 0.0324(10) Uani 0.835(3) 1 d . . P A 2
H11A H -0.021307 0.544673 0.343810 0.039 Uiso 0.835(3) 1 calc R . P A 2
C12A C 0.04379(19) 0.4430(5) 0.29319(18) 0.0329(9) Uani 0.835(3) 1 d . . P A 2
C13A C 0.1013(2) 0.3803(6) 0.29680(18) 0.0383(10) Uani 0.835(3) 1 d . . P A 2
H13A H 0.117794 0.339507 0.258784 0.046 Uiso 0.835(3) 1 calc R . P A 2
C14A C 0.13470(18) 0.3768(5) 0.35570(18) 0.0344(10) Uani 0.835(3) 1 d . . P A 2
H14A H 0.174057 0.330376 0.358907 0.041 Uiso 0.835(3) 1 calc R . P A 2
C15A C 0.35987(18) 0.4536(5) 0.82310(17) 0.0329(9) Uani 0.835(3) 1 d . . P A 2
H15A H 0.392486 0.540183 0.815536 0.040 Uiso 0.835(3) 1 calc R . P A 2
C16A C 0.3892(2) 0.2751(5) 0.8439(2) 0.0482(12) Uani 0.835(3) 1 d . . P A 2
H16A H 0.404907 0.284660 0.890079 0.058 Uiso 0.835(3) 1 calc R . P A 2
H16B H 0.358517 0.179335 0.840789 0.058 Uiso 0.835(3) 1 calc R . P A 2
C17A C 0.4396(3) 0.2181(7) 0.8043(2) 0.0636(14) Uani 0.835(3) 1 d . . P A 2
H17A H 0.423174 0.202260 0.758658 0.076 Uiso 0.835(3) 1 calc R . P A 2
H17B H 0.454341 0.098832 0.820288 0.076 Uiso 0.835(3) 1 calc R . P A 2
C18A C 0.4927(2) 0.3468(8) 0.8054(2) 0.0580(13) Uani 0.835(3) 1 d . . P A 2
H18A H 0.478268 0.465279 0.788289 0.070 Uiso 0.835(3) 1 calc R . P A 2
H18B H 0.520767 0.299395 0.775480 0.070 Uiso 0.835(3) 1 calc R . P A 2
C19A C 0.5270(2) 0.3766(7) 0.8727(2) 0.0619(16) Uani 0.835(3) 1 d . . P A 2
H19A H 0.498242 0.375404 0.906043 0.074 Uiso 0.835(3) 1 calc R . P A 2
H19B H 0.554715 0.274472 0.881869 0.074 Uiso 0.835(3) 1 calc R . P A 2
C20A C 0.5625(2) 0.5539(8) 0.8788(2) 0.0645(16) Uani 0.835(3) 1 d . . P A 2
H20A H 0.590569 0.548814 0.918413 0.077 Uiso 0.835(3) 1 calc R . P A 2
H20B H 0.586146 0.565827 0.841047 0.077 Uiso 0.835(3) 1 calc R . P A 2
C21A C 0.52335(19) 0.7181(6) 0.88223(19) 0.0501(12) Uani 0.835(3) 1 d . . P A 2
H21A H 0.489555 0.708443 0.848418 0.060 Uiso 0.835(3) 1 calc R . P A 2
H21B H 0.546452 0.827023 0.872752 0.060 Uiso 0.835(3) 1 calc R . P A 2
C22A C 0.49936(19) 0.7406(6) 0.94799(17) 0.0412(11) Uani 0.835(3) 1 d . . P A 2
H22A H 0.487413 0.620519 0.963288 0.049 Uiso 0.835(3) 1 calc R . P A 2
H22B H 0.531830 0.785596 0.979220 0.049 Uiso 0.835(3) 1 calc R . P A 2
C23A C 0.4468(2) 0.8678(5) 0.94879(18) 0.0435(11) Uani 0.835(3) 1 d . . P A 2
H23A H 0.458648 0.987729 0.933281 0.052 Uiso 0.835(3) 1 calc R . P A 2
H23B H 0.437057 0.882063 0.994196 0.052 Uiso 0.835(3) 1 calc R . P A 2
C24A C 0.3911(2) 0.8070(5) 0.90767(18) 0.0422(11) Uani 0.835(3) 1 d . . P A 2
H24A H 0.400485 0.796224 0.862010 0.051 Uiso 0.835(3) 1 calc R . P A 2
H24B H 0.360280 0.901365 0.909349 0.051 Uiso 0.835(3) 1 calc R . P A 2
C25A C 0.3658(2) 0.6281(6) 0.92867(17) 0.0397(11) Uani 0.835(3) 1 d . . P A 2
H25A H 0.343372 0.649491 0.966869 0.048 Uiso 0.835(3) 1 calc R . P A 2
H25B H 0.399160 0.545749 0.942270 0.048 Uiso 0.835(3) 1 calc R . P A 2
C26A C 0.32483(19) 0.5356(6) 0.87574(18) 0.0411(10) Uani 0.835(3) 1 d . . P A 2
H26A H 0.302051 0.439256 0.895523 0.049 Uiso 0.835(3) 1 calc R . P A 2
H26B H 0.296090 0.624835 0.855775 0.049 Uiso 0.835(3) 1 calc R . P A 2
C27A C 0.14016(16) 0.6776(5) 0.61241(17) 0.0390(10) Uani 0.835(3) 1 d . . P A 2
H27A H 0.104801 0.647035 0.636056 0.047 Uiso 0.835(3) 1 calc R . P A 2
C28A C 0.12360(17) 0.7988(5) 0.55431(18) 0.0362(10) Uani 0.835(3) 1 d . . P A 2
C29A C 0.06669(18) 0.8338(5) 0.5275(2) 0.0461(11) Uani 0.835(3) 1 d . . P A 2
H29A H 0.033319 0.800651 0.549713 0.055 Uiso 0.835(3) 1 calc R . P A 2
C30A C 0.05902(19) 0.9189(5) 0.4671(2) 0.0522(12) Uani 0.835(3) 1 d . . P A 2
H30A H 0.020050 0.941076 0.447452 0.063 Uiso 0.835(3) 1 calc R . P A 2
C31A C 0.1078(2) 0.9711(5) 0.4357(2) 0.0519(12) Uani 0.835(3) 1 d . . P A 2
H31A H 0.101968 1.029929 0.394807 0.062 Uiso 0.835(3) 1 calc R . P A 2
C32A C 0.16453(19) 0.9385(5) 0.46314(19) 0.0458(11) Uani 0.835(3) 1 d . . P A 2
H32A H 0.198016 0.974796 0.441706 0.055 Uiso 0.835(3) 1 calc R . P A 2
C33A C 0.17190(17) 0.8518(5) 0.52261(18) 0.0408(10) Uani 0.835(3) 1 d . . P A 2
C34A C 0.22996(16) 0.7753(5) 0.55272(17) 0.0418(11) Uani 0.835(3) 1 d . . P A 2
H34A H 0.264508 0.819379 0.530168 0.050 Uiso 0.835(3) 1 calc R . P A 2
C35A C 0.23680(17) 0.8204(5) 0.62428(18) 0.0409(10) Uani 0.835(3) 1 d . . P A 2
C36A C 0.28670(17) 0.8934(5) 0.6579(2) 0.0449(11) Uani 0.835(3) 1 d . . P A 2
H36A H 0.320287 0.925813 0.635935 0.054 Uiso 0.835(3) 1 calc R . P A 2
C37A C 0.28689(19) 0.9186(5) 0.7247(2) 0.0469(11) Uani 0.835(3) 1 d . . P A 2
H37A H 0.320800 0.969845 0.748381 0.056 Uiso 0.835(3) 1 calc R . P A 2
C38A C 0.23891(19) 0.8704(5) 0.75652(19) 0.0440(11) Uani 0.835(3) 1 d . . P A 2
H38A H 0.239563 0.890311 0.801937 0.053 Uiso 0.835(3) 1 calc R . P A 2
C39A C 0.18877(18) 0.7920(5) 0.72292(19) 0.0430(11) Uani 0.835(3) 1 d . . P A 2
H39A H 0.155684 0.756354 0.745126 0.052 Uiso 0.835(3) 1 calc R . P A 2
C40A C 0.18855(17) 0.7677(5) 0.65642(18) 0.0375(10) Uani 0.835(3) 1 d . . P A 2
N1A N 0.14621(13) 0.4516(4) 0.47051(14) 0.0264(7) Uani 0.835(3) 1 d . . P A 2
N2A N 0.32297(14) 0.4332(4) 0.76067(14) 0.0324(8) Uani 0.835(3) 1 d . . P A 2
N3A N 0.0085(2) 0.4493(5) 0.2300(2) 0.0541(11) Uani 0.835(3) 1 d . . P A 2
O1A O 0.07617(12) 0.3651(4) 0.53944(14) 0.0359(7) Uani 0.835(3) 1 d . . P A 2
O2A O 0.23557(13) 0.5408(5) 0.43332(13) 0.0430(7) Uani 0.835(3) 1 d . . P A 2
O3A O 0.23482(16) 0.3241(5) 0.79427(14) 0.0503(8) Uani 0.835(3) 1 d . . P A 2
O4A O 0.39143(13) 0.5400(5) 0.69302(14) 0.0405(7) Uani 0.835(3) 1 d . . P A 2
O5A O -0.04567(19) 0.4692(5) 0.23013(18) 0.0776(13) Uani 0.835(3) 1 d . . P A 2
O6A O 0.0344(2) 0.4367(6) 0.18150(17) 0.0882(14) Uani 0.835(3) 1 d . . P A 2
S1A S 0.17766(8) 0.3198(2) 0.64519(7) 0.0358(4) Uani 0.835(3) 1 d . . P A 2
S2A S 0.29611(7) 0.4563(3) 0.56816(8) 0.0416(5) Uani 0.835(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4857 . ?
C1 C4 1.3363 . ?
C1 S1 1.7296 . ?
C2 N1 1.4140 . ?
C2 O1 1.1971 . ?
C3 C4 1.5029 . ?
C3 N1 1.4030 . ?
C3 O2 1.2022 . ?
C4 S2 1.7154 . ?
C5 C6 1.5133 . ?
C5 C8 1.3244 . ?
C5 S1 1.7358 . ?
C6 N2 1.3787 . ?
C6 O3 1.2061 . ?
C7 C8 1.4935 . ?
C7 N2 1.4048 . ?
C7 O4 1.1969 . ?
C8 S2 1.7647 . ?
C9 C10 1.3798 . ?
C9 C14 1.3874 . ?
C9 N1 1.4356 . ?
C10 H10 0.9500 . ?
C10 C11 1.3788 . ?
C11 H11 0.9500 . ?
C11 C12 1.3821 . ?
C12 C13 1.3666 . ?
C12 N3 1.4708 . ?
C13 H13 0.9500 . ?
C13 C14 1.3794 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5120 . ?
C15 C26 1.5381 . ?
C15 N2 1.4794 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5322 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5141 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5348 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5150 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5216 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.5249 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.5252 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5149 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5126 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5242 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2186 . ?
N3 O6 1.2237 . ?
C27 H27 0.9500 . ?
C27 C28 1.3728 . ?
C27 C40 1.3875 . ?
C28 C29 1.4267 . ?
C28 C33 1.4356 . ?
C29 H29 0.9500 . ?
C29 C30 1.3524 . ?
C30 H30 0.9500 . ?
C30 C31 1.3912 . ?
C31 H31 0.9500 . ?
C31 C32 1.3397 . ?
C32 H32 0.9500 . ?
C32 C33 1.4206 . ?
C33 C34 1.3923 . ?
C34 H34 0.9500 . ?
C34 C35 1.3757 . ?
C35 C36 1.4267 . ?
C35 C40 1.4384 . ?
C36 H36 0.9500 . ?
C36 C37 1.3443 . ?
C37 H37 0.9500 . ?
C37 C38 1.4111 . ?
C38 H38 0.9500 . ?
C38 C39 1.3577 . ?
C39 H39 0.9500 . ?
C39 C40 1.4237 . ?
C1A C2A 1.522(4) . ?
C1A C4A 1.541(4) . ?
C1A C27A 1.603(5) . ?
C1A S1A 1.856(4) . ?
C2A N1A 1.390(4) . ?
C2A O1A 1.208(4) . ?
C3A C4A 1.526(5) . ?
C3A N1A 1.403(4) . ?
C3A O2A 1.196(4) . ?
C4A C34A 1.610(5) . ?
C4A S2A 1.834(4) . ?
C5A C6A 1.497(5) . ?
C5A C8A 1.324(4) . ?
C5A S1A 1.732(3) . ?
C6A N2A 1.391(4) . ?
C6A O3A 1.197(4) . ?
C7A C8A 1.497(4) . ?
C7A N2A 1.391(4) . ?
C7A O4A 1.207(4) . ?
C8A S2A 1.730(3) . ?
C9A C10A 1.397(4) . ?
C9A C14A 1.373(4) . ?
C9A N1A 1.427(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.373(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.372(4) . ?
C12A C13A 1.375(5) . ?
C12A N3A 1.469(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.374(4) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.524(4) . ?
C15A C26A 1.530(4) . ?
C15A N2A 1.480(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.523(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.530(5) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.546(5) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.538(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.509(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.519(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.517(5) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.520(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.522(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.531(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.520(5) . ?
C27A C40A 1.513(5) . ?
C28A C29A 1.377(5) . ?
C28A C33A 1.380(5) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.396(5) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.384(5) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.375(5) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.385(5) . ?
C33A C34A 1.510(5) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.512(5) . ?
C35A C36A 1.380(5) . ?
C35A C40A 1.384(5) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.395(5) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.366(5) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.400(5) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.387(5) . ?
N3A O5A 1.233(4) . ?
N3A O6A 1.210(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 118.7 . . ?
C4 C1 C2 108.9 . . ?
C4 C1 S1 132.3 . . ?
N1 C2 C1 106.3 . . ?
O1 C2 C1 126.3 . . ?
O1 C2 N1 127.3 . . ?
N1 C3 C4 105.7 . . ?
O2 C3 C4 126.9 . . ?
O2 C3 N1 127.2 . . ?
C1 C4 C3 109.0 . . ?
C1 C4 S2 131.4 . . ?
C3 C4 S2 119.6 . . ?
C6 C5 S1 119.1 . . ?
C8 C5 C6 108.7 . . ?
C8 C5 S1 132.2 . . ?
N2 C6 C5 106.1 . . ?
O3 C6 C5 126.5 . . ?
O3 C6 N2 127.4 . . ?
N2 C7 C8 106.5 . . ?
O4 C7 C8 127.3 . . ?
O4 C7 N2 126.2 . . ?
C5 C8 C7 108.4 . . ?
C5 C8 S2 130.5 . . ?
C7 C8 S2 121.1 . . ?
C10 C9 C14 120.6 . . ?
C10 C9 N1 119.5 . . ?
C14 C9 N1 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.9 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 N3 119.0 . . ?
C13 C12 C11 122.2 . . ?
C13 C12 N3 118.8 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8 . . ?
C14 C13 H13 120.6 . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.9 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C26 111.7 . . ?
C26 C15 H15 107.2 . . ?
N2 C15 H15 107.2 . . ?
N2 C15 C16 110.6 . . ?
N2 C15 C26 112.7 . . ?
C15 C16 H16C 108.5 . . ?
C15 C16 H16D 108.5 . . ?
C15 C16 C17 114.9 . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.5 . . ?
C17 C16 H16D 108.5 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.0 . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.5 . . ?
C17 C18 H18D 108.5 . . ?
C17 C18 C19 115.2 . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.5 . . ?
C19 C18 H18D 108.5 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 C18 113.6 . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 113.9 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 H20C 108.8 . . ?
C21 C20 H20D 108.8 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
C20 C21 C22 112.7 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
C21 C22 C23 115.8 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.7 . . ?
C22 C23 H23D 108.7 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.4 . . ?
C24 C23 H23C 108.7 . . ?
C24 C23 H23D 108.7 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 C23 114.5 . . ?
C25 C24 H24C 108.6 . . ?
C25 C24 H24D 108.6 . . ?
C24 C25 H25C 108.9 . . ?
C24 C25 H25D 108.9 . . ?
C24 C25 C26 113.2 . . ?
H25C C25 H25D 107.8 . . ?
C26 C25 H25C 108.9 . . ?
C26 C25 H25D 108.9 . . ?
C15 C26 H26C 109.1 . . ?
C15 C26 H26D 109.1 . . ?
C25 C26 C15 112.5 . . ?
C25 C26 H26C 109.1 . . ?
C25 C26 H26D 109.1 . . ?
H26C C26 H26D 107.8 . . ?
C2 N1 C9 124.5 . . ?
C3 N1 C2 110.0 . . ?
C3 N1 C9 125.4 . . ?
C6 N2 C7 110.2 . . ?
C6 N2 C15 125.9 . . ?
C7 N2 C15 124.0 . . ?
O5 N3 C12 118.4 . . ?
O5 N3 O6 123.0 . . ?
O6 N3 C12 118.5 . . ?
C1 S1 C5 96.3 . . ?
C4 S2 C8 96.8 . . ?
C28 C27 H27 118.9 . . ?
C28 C27 C40 122.3 . . ?
C40 C27 H27 118.9 . . ?
C27 C28 C29 122.6 . . ?
C27 C28 C33 119.4 . . ?
C29 C28 C33 118.0 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.5 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 117.7 . . ?
C34 C33 C28 118.3 . . ?
C34 C33 C32 124.0 . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.5 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 122.5 . . ?
C34 C35 C40 118.8 . . ?
C36 C35 C40 118.6 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6 . . ?
C40 C39 H39 119.2 . . ?
C27 C40 C35 118.7 . . ?
C27 C40 C39 123.8 . . ?
C39 C40 C35 117.5 . . ?
C2A C1A C4A 105.2(3) . . ?
C2A C1A C27A 107.7(3) . . ?
C2A C1A S1A 104.5(2) . . ?
C4A C1A C27A 108.6(3) . . ?
C4A C1A S1A 119.6(3) . . ?
C27A C1A S1A 110.5(2) . . ?
N1A C2A C1A 108.9(3) . . ?
O1A C2A C1A 125.1(3) . . ?
O1A C2A N1A 125.9(3) . . ?
N1A C3A C4A 109.0(3) . . ?
O2A C3A C4A 124.4(3) . . ?
O2A C3A N1A 126.4(3) . . ?
C1A C4A C34A 108.9(3) . . ?
C1A C4A S2A 120.6(3) . . ?
C3A C4A C1A 104.3(3) . . ?
C3A C4A C34A 107.2(3) . . ?
C3A C4A S2A 106.6(2) . . ?
C34A C4A S2A 108.5(2) . . ?
C6A C5A S1A 123.9(3) . . ?
C8A C5A C6A 109.0(3) . . ?
C8A C5A S1A 127.1(3) . . ?
N2A C6A C5A 105.6(3) . . ?
O3A C6A C5A 127.7(3) . . ?
O3A C6A N2A 126.6(3) . . ?
N2A C7A C8A 105.8(3) . . ?
O4A C7A C8A 128.0(3) . . ?
O4A C7A N2A 126.1(3) . . ?
C5A C8A C7A 108.6(3) . . ?
C5A C8A S2A 126.2(3) . . ?
C7A C8A S2A 125.1(2) . . ?
C10A C9A N1A 119.1(3) . . ?
C14A C9A C10A 120.5(3) . . ?
C14A C9A N1A 120.4(3) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A C9A 119.8(3) . . ?
C11A C10A H10A 120.1 . . ?
C10A C11A H11A 120.5 . . ?
C12A C11A C10A 118.9(3) . . ?
C12A C11A H11A 120.5 . . ?
C11A C12A C13A 121.7(3) . . ?
C11A C12A N3A 118.9(3) . . ?
C13A C12A N3A 119.5(3) . . ?
C12A C13A H13A 120.2 . . ?
C14A C13A C12A 119.6(3) . . ?
C14A C13A H13A 120.2 . . ?
C9A C14A C13A 119.5(3) . . ?
C9A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C16A C15A H15A 107.1 . . ?
C16A C15A C26A 112.5(3) . . ?
C26A C15A H15A 107.1 . . ?
N2A C15A H15A 107.1 . . ?
N2A C15A C16A 110.8(3) . . ?
N2A C15A C26A 112.0(3) . . ?
C15A C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A C15A 114.6(3) . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C16A C17A H17A 108.2 . . ?
C16A C17A H17B 108.2 . . ?
C16A C17A C18A 116.3(3) . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A H17A 108.2 . . ?
C18A C17A H17B 108.2 . . ?
C17A C18A H18A 108.4 . . ?
C17A C18A H18B 108.4 . . ?
C17A C18A C19A 115.4(4) . . ?
H18A C18A H18B 107.5 . . ?
C19A C18A H18A 108.4 . . ?
C19A C18A H18B 108.4 . . ?
C18A C19A H19A 108.7 . . ?
C18A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C20A C19A C18A 114.3(3) . . ?
C20A C19A H19A 108.7 . . ?
C20A C19A H19B 108.7 . . ?
C19A C20A H20A 109.0 . . ?
C19A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C21A C20A C19A 112.9(3) . . ?
C21A C20A H20A 109.0 . . ?
C21A C20A H20B 109.0 . . ?
C20A C21A H21A 109.0 . . ?
C20A C21A H21B 109.0 . . ?
C20A C21A C22A 112.9(3) . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C21A C22A H22A 108.5 . . ?
C21A C22A H22B 108.5 . . ?
H22A C22A H22B 107.5 . . ?
C23A C22A C21A 114.9(3) . . ?
C23A C22A H22A 108.5 . . ?
C23A C22A H22B 108.5 . . ?
C22A C23A H23A 108.6 . . ?
C22A C23A H23B 108.6 . . ?
C22A C23A C24A 114.7(3) . . ?
H23A C23A H23B 107.6 . . ?
C24A C23A H23A 108.6 . . ?
C24A C23A H23B 108.6 . . ?
C23A C24A H24A 108.7 . . ?
C23A C24A H24B 108.7 . . ?
C23A C24A C25A 114.3(3) . . ?
H24A C24A H24B 107.6 . . ?
C25A C24A H24A 108.7 . . ?
C25A C24A H24B 108.7 . . ?
C24A C25A H25A 108.8 . . ?
C24A C25A H25B 108.8 . . ?
C24A C25A C26A 113.8(3) . . ?
H25A C25A H25B 107.7 . . ?
C26A C25A H25A 108.8 . . ?
C26A C25A H25B 108.8 . . ?
C15A C26A C25A 111.6(3) . . ?
C15A C26A H26A 109.3 . . ?
C15A C26A H26B 109.3 . . ?
C25A C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
C1A C27A H27A 111.8 . . ?
C28A C27A C1A 105.2(3) . . ?
C28A C27A H27A 111.8 . . ?
C40A C27A C1A 106.9(3) . . ?
C40A C27A H27A 111.8 . . ?
C40A C27A C28A 109.1(3) . . ?
C29A C28A C27A 125.6(3) . . ?
C29A C28A C33A 120.3(4) . . ?
C33A C28A C27A 113.3(3) . . ?
C28A C29A H29A 120.7 . . ?
C28A C29A C30A 118.7(4) . . ?
C30A C29A H29A 120.7 . . ?
C29A C30A H30A 119.7 . . ?
C31A C30A C29A 120.5(4) . . ?
C31A C30A H30A 119.7 . . ?
C30A C31A H31A 119.7 . . ?
C32A C31A C30A 120.6(4) . . ?
C32A C31A H31A 119.7 . . ?
C31A C32A H32A 120.6 . . ?
C31A C32A C33A 118.7(4) . . ?
C33A C32A H32A 120.6 . . ?
C28A C33A C32A 121.2(4) . . ?
C28A C33A C34A 113.0(3) . . ?
C32A C33A C34A 124.8(4) . . ?
C4A C34A H34A 111.7 . . ?
C33A C34A C4A 105.7(3) . . ?
C33A C34A H34A 111.7 . . ?
C33A C34A C35A 109.2(3) . . ?
C35A C34A C4A 106.5(3) . . ?
C35A C34A H34A 111.7 . . ?
C36A C35A C34A 125.9(4) . . ?
C36A C35A C40A 120.8(3) . . ?
C40A C35A C34A 113.2(3) . . ?
C35A C36A H36A 120.6 . . ?
C35A C36A C37A 118.7(4) . . ?
C37A C36A H36A 120.6 . . ?
C36A C37A H37A 119.6 . . ?
C38A C37A C36A 120.8(4) . . ?
C38A C37A H37A 119.6 . . ?
C37A C38A H38A 119.6 . . ?
C37A C38A C39A 120.7(4) . . ?
C39A C38A H38A 119.6 . . ?
C38A C39A H39A 120.8 . . ?
C40A C39A C38A 118.4(4) . . ?
C40A C39A H39A 120.8 . . ?
C35A C40A C27A 113.1(3) . . ?
C35A C40A C39A 120.5(3) . . ?
C39A C40A C27A 126.3(3) . . ?
C2A N1A C3A 112.0(3) . . ?
C2A N1A C9A 124.2(3) . . ?
C3A N1A C9A 123.2(3) . . ?
C6A N2A C7A 110.8(3) . . ?
C6A N2A C15A 126.4(3) . . ?
C7A N2A C15A 122.8(3) . . ?
O5A N3A C12A 117.3(4) . . ?
O6A N3A C12A 118.1(4) . . ?
O6A N3A O5A 124.5(4) . . ?
C5A S1A C1A 99.00(16) . . ?
C8A S2A C4A 99.54(16) . . ?

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
C1 C2 N1 C3 -3.3 . . . . ?
C1 C2 N1 C9 174.1 . . . . ?
C1 C4 S2 C8 -6.4 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.6 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 C2 O1 178.1 . . . . ?
C4 C1 S1 C5 3.4 . . . . ?
C4 C3 N1 C2 3.1 . . . . ?
C4 C3 N1 C9 -174.3 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 -179.6 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.9 . . . . ?
C6 C5 C8 S2 176.1 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 N2 1.3 . . . . ?
C8 C5 C6 O3 -177.8 . . . . ?
C8 C5 S1 C1 -2.3 . . . . ?
C8 C7 N2 C6 -0.9 . . . . ?
C8 C7 N2 C15 178.5 . . . . ?
C9 C10 C11 C12 -0.5 . . . . ?
C10 C9 C14 C13 0.5 . . . . ?
C10 C9 N1 C2 33.5 . . . . ?
C10 C9 N1 C3 -149.4 . . . . ?
C10 C11 C12 C13 0.5 . . . . ?
C10 C11 C12 N3 -178.3 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -13.0 . . . . ?
C11 C12 N3 O6 167.5 . . . . ?
C12 C13 C14 C9 -0.5 . . . . ?
C13 C12 N3 O5 168.1 . . . . ?
C13 C12 N3 O6 -11.4 . . . . ?
C14 C9 C10 C11 0.1 . . . . ?
C14 C9 N1 C2 -146.5 . . . . ?
C14 C9 N1 C3 30.6 . . . . ?
C15 C16 C17 C18 61.7 . . . . ?
C16 C15 C26 C25 77.9 . . . . ?
C16 C15 N2 C6 84.3 . . . . ?
C16 C15 N2 C7 -95.0 . . . . ?
C16 C17 C18 C19 61.8 . . . . ?
C17 C18 C19 C20 -160.7 . . . . ?
C18 C19 C20 C21 73.9 . . . . ?
C19 C20 C21 C22 74.5 . . . . ?
C20 C21 C22 C23 -158.6 . . . . ?
C21 C22 C23 C24 63.7 . . . . ?
C22 C23 C24 C25 61.9 . . . . ?
C23 C24 C25 C26 -161.8 . . . . ?
C24 C25 C26 C15 73.1 . . . . ?
C26 C15 C16 C17 -159.5 . . . . ?
C26 C15 N2 C6 -41.5 . . . . ?
C26 C15 N2 C7 139.2 . . . . ?
N1 C3 C4 C1 -1.6 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -179.9 . . . . ?
N1 C9 C14 C13 -179.5 . . . . ?
N2 C7 C8 C5 1.7 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 74.1 . . . . ?
N2 C15 C26 C25 -156.9 . . . . ?
N3 C12 C13 C14 178.8 . . . . ?
O1 C2 N1 C3 -179.2 . . . . ?
O1 C2 N1 C9 -1.7 . . . . ?
O2 C3 C4 C1 -177.6 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 1.6 . . . . ?
O3 C6 N2 C7 178.9 . . . . ?
O3 C6 N2 C15 -0.5 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.6 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 -1.5 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C6 O3 2.1 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.7 . . . . ?
C27 C28 C29 C30 179.8 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -1.3 . . . . ?
C28 C27 C40 C35 0.8 . . . . ?
C28 C27 C40 C39 179.5 . . . . ?
C28 C29 C30 C31 1.1 . . . . ?
C28 C33 C34 C35 0.7 . . . . ?
C29 C28 C33 C32 -1.2 . . . . ?
C29 C28 C33 C34 178.0 . . . . ?
C29 C30 C31 C32 -2.1 . . . . ?
C30 C31 C32 C33 1.3 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -178.9 . . . . ?
C32 C33 C34 C35 179.9 . . . . ?
C33 C28 C29 C30 0.5 . . . . ?
C33 C34 C35 C36 -179.4 . . . . ?
C33 C34 C35 C40 0.6 . . . . ?
C34 C35 C36 C37 178.5 . . . . ?
C34 C35 C40 C27 -1.3 . . . . ?
C34 C35 C40 C39 179.9 . . . . ?
C35 C36 C37 C38 0.2 . . . . ?
C36 C35 C40 C27 178.7 . . . . ?
C36 C35 C40 C39 -0.2 . . . . ?
C36 C37 C38 C39 2.9 . . . . ?
C37 C38 C39 C40 -4.6 . . . . ?
C38 C39 C40 C27 -175.6 . . . . ?
C38 C39 C40 C35 3.2 . . . . ?
C40 C27 C28 C29 -178.7 . . . . ?
C40 C27 C28 C33 0.5 . . . . ?
C40 C35 C36 C37 -1.5 . . . . ?
C1A C2A N1A C3A 8.4(4) . . . . ?
C1A C2A N1A C9A -163.2(3) . . . . ?
C1A C4A C34A C33A -58.1(4) . . . . ?
C1A C4A C34A C35A 57.9(4) . . . . ?
C1A C4A S2A C8A -36.3(3) . . . . ?
C1A C27A C28A C29A 108.3(4) . . . . ?
C1A C27A C28A C33A -61.9(4) . . . . ?
C1A C27A C40A C35A 60.7(4) . . . . ?
C1A C27A C40A C39A -116.4(4) . . . . ?
C2A C1A C4A C3A 0.5(4) . . . . ?
C2A C1A C4A C34A 114.7(3) . . . . ?
C2A C1A C4A S2A -119.0(3) . . . . ?
C2A C1A C27A C28A -54.9(3) . . . . ?
C2A C1A C27A C40A -170.8(3) . . . . ?
C2A C1A S1A C5A 155.7(2) . . . . ?
C3A C4A C34A C33A 54.1(3) . . . . ?
C3A C4A C34A C35A 170.1(3) . . . . ?
C3A C4A S2A C8A -154.7(2) . . . . ?
C4A C1A C2A N1A -5.2(4) . . . . ?
C4A C1A C2A O1A 179.6(3) . . . . ?
C4A C1A C27A C28A 58.5(3) . . . . ?
C4A C1A C27A C40A -57.4(3) . . . . ?
C4A C1A S1A C5A 38.5(3) . . . . ?
C4A C3A N1A C2A -8.0(4) . . . . ?
C4A C3A N1A C9A 163.7(3) . . . . ?
C4A C34A C35A C36A 114.8(4) . . . . ?
C4A C34A C35A C40A -60.2(4) . . . . ?
C5A C6A N2A C7A 1.2(4) . . . . ?
C5A C6A N2A C15A -179.7(3) . . . . ?
C5A C8A S2A C4A 42.0(4) . . . . ?
C6A C5A C8A C7A -3.0(4) . . . . ?
C6A C5A C8A S2A 179.7(2) . . . . ?
C6A C5A S1A C1A 138.2(3) . . . . ?
C7A C8A S2A C4A -134.9(3) . . . . ?
C8A C5A C6A N2A 1.3(4) . . . . ?
C8A C5A C6A O3A -177.9(4) . . . . ?
C8A C5A S1A C1A -39.9(3) . . . . ?
C8A C7A N2A C6A -2.9(4) . . . . ?
C8A C7A N2A C15A 178.0(3) . . . . ?
C9A C10A C11A C12A 0.0(5) . . . . ?
C10A C9A C14A C13A 2.7(5) . . . . ?
C10A C9A N1A C2A 35.7(4) . . . . ?
C10A C9A N1A C3A -135.0(3) . . . . ?
C10A C11A C12A C13A 0.8(5) . . . . ?
C10A C11A C12A N3A -178.1(3) . . . . ?
C11A C12A C13A C14A 0.1(5) . . . . ?
C11A C12A N3A O5A -16.1(5) . . . . ?
C11A C12A N3A O6A 163.1(3) . . . . ?
C12A C13A C14A C9A -1.9(5) . . . . ?
C13A C12A N3A O5A 165.0(3) . . . . ?
C13A C12A N3A O6A -15.8(5) . . . . ?
C14A C9A C10A C11A -1.7(5) . . . . ?
C14A C9A N1A C2A -146.5(3) . . . . ?
C14A C9A N1A C3A 42.8(4) . . . . ?
C15A C16A C17A C18A 60.5(5) . . . . ?
C16A C15A C26A C25A 78.3(4) . . . . ?
C16A C15A N2A C6A 84.1(4) . . . . ?
C16A C15A N2A C7A -96.8(4) . . . . ?
C16A C17A C18A C19A 62.3(4) . . . . ?
C17A C18A C19A C20A -157.2(3) . . . . ?
C18A C19A C20A C21A 72.7(4) . . . . ?
C19A C20A C21A C22A 75.7(4) . . . . ?
C20A C21A C22A C23A -163.1(3) . . . . ?
C21A C22A C23A C24A 63.7(4) . . . . ?
C22A C23A C24A C25A 61.6(4) . . . . ?
C23A C24A C25A C26A -159.8(3) . . . . ?
C24A C25A C26A C15A 73.7(4) . . . . ?
C26A C15A C16A C17A -161.3(3) . . . . ?
C26A C15A N2A C6A -42.4(4) . . . . ?
C26A C15A N2A C7A 136.6(3) . . . . ?
C27A C1A C2A N1A 110.5(3) . . . . ?
C27A C1A C2A O1A -64.8(4) . . . . ?
C27A C1A C4A C3A -114.5(3) . . . . ?
C27A C1A C4A C34A -0.4(4) . . . . ?
C27A C1A C4A S2A 125.9(3) . . . . ?
C27A C1A S1A C5A -88.7(2) . . . . ?
C27A C28A C29A C30A -167.7(3) . . . . ?
C27A C28A C33A C32A 169.8(3) . . . . ?
C27A C28A C33A C34A 0.6(4) . . . . ?
C28A C27A C40A C35A -52.6(4) . . . . ?
C28A C27A C40A C39A 130.3(4) . . . . ?
C28A C29A C30A C31A -1.7(6) . . . . ?
C28A C33A C34A C4A 60.6(4) . . . . ?
C28A C33A C34A C35A -53.6(4) . . . . ?
C29A C28A C33A C32A -1.0(6) . . . . ?
C29A C28A C33A C34A -170.1(3) . . . . ?
C29A C30A C31A C32A 0.6(6) . . . . ?
C30A C31A C32A C33A 0.3(6) . . . . ?
C31A C32A C33A C28A -0.1(6) . . . . ?
C31A C32A C33A C34A 167.7(4) . . . . ?
C32A C33A C34A C4A -108.1(4) . . . . ?
C32A C33A C34A C35A 137.7(4) . . . . ?
C33A C28A C29A C30A 1.8(5) . . . . ?
C33A C34A C35A C36A -131.5(4) . . . . ?
C33A C34A C35A C40A 53.4(4) . . . . ?
C34A C4A S2A C8A 90.2(2) . . . . ?
C34A C35A C36A C37A -176.8(4) . . . . ?
C34A C35A C40A C27A -0.1(4) . . . . ?
C34A C35A C40A C39A 177.2(4) . . . . ?
C35A C36A C37A C38A 0.7(6) . . . . ?
C36A C35A C40A C27A -175.5(3) . . . . ?
C36A C35A C40A C39A 1.9(6) . . . . ?
C36A C37A C38A C39A 1.0(6) . . . . ?
C37A C38A C39A C40A -1.2(6) . . . . ?
C38A C39A C40A C27A 176.7(3) . . . . ?
C38A C39A C40A C35A -0.2(6) . . . . ?
C40A C27A C28A C29A -137.4(4) . . . . ?
C40A C27A C28A C33A 52.5(4) . . . . ?
C40A C35A C36A C37A -2.1(6) . . . . ?
N1A C3A C4A C1A 4.3(4) . . . . ?
N1A C3A C4A C34A -111.1(3) . . . . ?
N1A C3A C4A S2A 132.9(2) . . . . ?
N1A C9A C10A C11A 176.1(3) . . . . ?
N1A C9A C14A C13A -175.2(3) . . . . ?
N2A C7A C8A C5A 3.7(4) . . . . ?
N2A C7A C8A S2A -178.9(2) . . . . ?
N2A C15A C16A C17A 72.5(4) . . . . ?
N2A C15A C26A C25A -156.1(3) . . . . ?
N3A C12A C13A C14A 179.0(3) . . . . ?
O1A C2A N1A C3A -176.4(3) . . . . ?
O1A C2A N1A C9A 12.0(5) . . . . ?
O2A C3A C4A C1A 179.7(3) . . . . ?
O2A C3A C4A C34A 64.3(4) . . . . ?
O2A C3A C4A S2A -51.7(4) . . . . ?
O2A C3A N1A C2A 176.7(3) . . . . ?
O2A C3A N1A C9A -11.7(5) . . . . ?
O3A C6A N2A C7A -179.6(3) . . . . ?
O3A C6A N2A C15A -0.5(6) . . . . ?
O4A C7A C8A C5A -176.8(3) . . . . ?
O4A C7A C8A S2A 0.6(5) . . . . ?
O4A C7A N2A C6A 177.6(3) . . . . ?
O4A C7A N2A C15A -1.6(5) . . . . ?
S1A C1A C2A N1A -132.0(2) . . . . ?
S1A C1A C2A O1A 52.8(4) . . . . ?
S1A C1A C4A C3A 117.4(3) . . . . ?
S1A C1A C4A C34A -128.5(3) . . . . ?
S1A C1A C4A S2A -2.1(4) . . . . ?
S1A C1A C27A C28A -168.5(2) . . . . ?
S1A C1A C27A C40A 75.6(3) . . . . ?
S1A C5A C6A N2A -177.1(2) . . . . ?
S1A C5A C6A O3A 3.7(5) . . . . ?
S1A C5A C8A C7A 175.3(2) . . . . ?
S1A C5A C8A S2A -2.1(5) . . . . ?
S2A C4A C34A C33A 168.9(2) . . . . ?
S2A C4A C34A C35A -75.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6h_16db103_dabna_6h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006408'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.76(C26 H27 N3 O6 S2), 0.76(C14 H10), 0.24(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.8042(18)
_cell_length_b                   7.2196(7)
_cell_length_c                   20.8816(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.201(5)
_cell_angle_gamma                90
_cell_volume                     3428.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1970
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1630
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14597
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3213
_reflns_number_total             7324
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      0.893
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(S1A)=Sof(S2A)=Sof(N1A)=
 Sof(N2A)=Sof(N3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1A)=Uiso(C2A)=Uiso(C3A)=Uiso(C4A)=Uiso(C5A)=Uiso(C6A)=Uiso(C7A)=
 Uiso(C8A)=Uiso(C9A)=Uiso(C10A)=Uiso(C11A)=Uiso(C12A)=Uiso(C13A)=Uiso(C14A)=
 Uiso(C15A)=Uiso(C16A)=Uiso(C17A)=Uiso(C18A)=Uiso(C19A)=Uiso(C20A)=Uiso(C21A)=
 Uiso(C22A)=Uiso(C23A)=Uiso(C24A)=Uiso(C25A)=Uiso(C26A)=Uiso(C27A)=Uiso(C28A)=
 Uiso(C29A)=Uiso(C30A)=Uiso(C31A)=Uiso(C32A)=Uiso(C33A)=Uiso(C34A)=Uiso(C35A)=
 Uiso(C36A)=Uiso(C37A)=Uiso(C38A)=Uiso(C39A)=Uiso(C40A)=Uiso(S1A)=Uiso(S2A)=
 Uiso(N1A)=Uiso(N2A)=Uiso(N3A)=Uiso(O1A)=Uiso(O2A)=Uiso(O3A)=Uiso(O4A)=
 Uiso(O5A)=Uiso(O6A)=FVAR(2)
3.a Free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A,C7A,C8A,C9A,C10A,C11A,C12A,C13A,C14A,C15A,C16A,C17A,
 C18A,C19A,C20A,C21A,C22A,C23A,C24A,C25A,C26A,C27A,C28A,C29A,C30A,C31A,C32A,
 C33A,C34A,C35A,C36A,C37A,C38A,C39A,C40A,S1A,S2A,N1A,N2A,N3A,O1A,O2A,O3A,O4A,
 O5A,O6A)
3.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.17763(18) 0.4089(6) 0.5766(2) 0.0259(12) Uani 0.761(4) 1 d . . P A 1
C2 C 0.1245(2) 0.4059(7) 0.5317(2) 0.0291(12) Uani 0.761(4) 1 d . . P A 1
C3 C 0.2039(2) 0.4921(8) 0.4760(2) 0.0333(13) Uani 0.761(4) 1 d . . P A 1
C4 C 0.22373(18) 0.4596(6) 0.5450(2) 0.0295(12) Uani 0.761(4) 1 d . . P A 1
C5 C 0.2415(2) 0.4127(6) 0.6828(2) 0.0269(11) Uani 0.761(4) 1 d . . P A 1
C6 C 0.2590(2) 0.4021(7) 0.7533(2) 0.0312(12) Uani 0.761(4) 1 d . . P A 1
C7 C 0.3382(2) 0.5003(6) 0.7010(2) 0.0248(11) Uani 0.761(4) 1 d . . P A 1
C8 C 0.28837(19) 0.4659(6) 0.6525(2) 0.0259(11) Uani 0.761(4) 1 d . . P A 1
C9 C 0.1077(2) 0.4347(6) 0.4116(2) 0.0196(10) Uani 0.761(4) 1 d . . P A 1
C10 C 0.0490(2) 0.4786(7) 0.4098(2) 0.0317(13) Uani 0.761(4) 1 d . . P A 1
H10 H 0.032257 0.514861 0.448201 0.038 Uiso 0.761(4) 1 calc R . P A 1
C11 C 0.0140(2) 0.4711(8) 0.3536(3) 0.0334(13) Uani 0.761(4) 1 d . . P A 1
H11 H -0.026531 0.501925 0.352438 0.040 Uiso 0.761(4) 1 calc R . P A 1
C12 C 0.0397(3) 0.4172(8) 0.2987(3) 0.0318(13) Uani 0.761(4) 1 d . . P A 1
C13 C 0.0974(3) 0.3692(9) 0.2999(2) 0.0379(13) Uani 0.761(4) 1 d . . P A 1
H13 H 0.113605 0.328861 0.261639 0.045 Uiso 0.761(4) 1 calc R . P A 1
C14 C 0.1325(2) 0.3787(8) 0.3560(2) 0.0333(13) Uani 0.761(4) 1 d . . P A 1
H14 H 0.173037 0.347615 0.356853 0.040 Uiso 0.761(4) 1 calc R . P A 1
C15 C 0.3552(2) 0.4678(7) 0.8222(2) 0.0278(12) Uani 0.761(4) 1 d . . P A 1
H15 H 0.388933 0.551766 0.814891 0.033 Uiso 0.761(4) 1 calc R . P A 1
C16 C 0.3801(3) 0.2799(8) 0.8398(3) 0.0385(14) Uani 0.761(4) 1 d . . P A 1
H16C H 0.348200 0.187020 0.834523 0.046 Uiso 0.761(4) 1 calc R . P A 1
H16D H 0.394493 0.281135 0.885726 0.046 Uiso 0.761(4) 1 calc R . P A 1
C17 C 0.4308(3) 0.2190(9) 0.7997(3) 0.0493(16) Uani 0.761(4) 1 d . . P A 1
H17C H 0.442790 0.092080 0.812985 0.059 Uiso 0.761(4) 1 calc R . P A 1
H17D H 0.415782 0.213335 0.754073 0.059 Uiso 0.761(4) 1 calc R . P A 1
C18 C 0.4848(2) 0.3419(10) 0.8050(2) 0.0416(15) Uani 0.761(4) 1 d . . P A 1
H18C H 0.473018 0.467162 0.789563 0.050 Uiso 0.761(4) 1 calc R . P A 1
H18D H 0.513225 0.293042 0.775615 0.050 Uiso 0.761(4) 1 calc R . P A 1
C19 C 0.5164(3) 0.3611(10) 0.8721(3) 0.0455(16) Uani 0.761(4) 1 d . . P A 1
H19C H 0.540911 0.249690 0.881201 0.055 Uiso 0.761(4) 1 calc R . P A 1
H19D H 0.486589 0.365701 0.904274 0.055 Uiso 0.761(4) 1 calc R . P A 1
C20 C 0.5556(2) 0.5339(13) 0.8801(3) 0.062(2) Uani 0.761(4) 1 d . . P A 1
H20C H 0.582691 0.519166 0.919024 0.074 Uiso 0.761(4) 1 calc R . P A 1
H20D H 0.579780 0.543464 0.842724 0.074 Uiso 0.761(4) 1 calc R . P A 1
C21 C 0.5213(3) 0.7100(11) 0.8856(3) 0.0529(18) Uani 0.761(4) 1 d . . P A 1
H21C H 0.547276 0.816146 0.877765 0.064 Uiso 0.761(4) 1 calc R . P A 1
H21D H 0.488665 0.711164 0.851585 0.064 Uiso 0.761(4) 1 calc R . P A 1
C22 C 0.4961(3) 0.7370(9) 0.9493(3) 0.0421(16) Uani 0.761(4) 1 d . . P A 1
H22C H 0.528028 0.780489 0.980326 0.050 Uiso 0.761(4) 1 calc R . P A 1
H22D H 0.483059 0.614773 0.964411 0.050 Uiso 0.761(4) 1 calc R . P A 1
C23 C 0.4451(3) 0.8707(9) 0.9510(3) 0.0488(16) Uani 0.761(4) 1 d . . P A 1
H23C H 0.458244 0.994085 0.937154 0.059 Uiso 0.761(4) 1 calc R . P A 1
H23D H 0.434616 0.882457 0.996042 0.059 Uiso 0.761(4) 1 calc R . P A 1
C24 C 0.3899(3) 0.8172(9) 0.9094(3) 0.0448(15) Uani 0.761(4) 1 d . . P A 1
H24C H 0.360355 0.916939 0.911892 0.054 Uiso 0.761(4) 1 calc R . P A 1
H24D H 0.399904 0.807949 0.864206 0.054 Uiso 0.761(4) 1 calc R . P A 1
C25 C 0.3628(3) 0.6357(9) 0.9288(2) 0.0375(13) Uani 0.761(4) 1 d . . P A 1
H25C H 0.394707 0.545934 0.940221 0.045 Uiso 0.761(4) 1 calc R . P A 1
H25D H 0.341146 0.656570 0.967532 0.045 Uiso 0.761(4) 1 calc R . P A 1
C26 C 0.3213(2) 0.5528(8) 0.8767(2) 0.0394(14) Uani 0.761(4) 1 d . . P A 1
H26C H 0.294344 0.650107 0.858725 0.047 Uiso 0.761(4) 1 calc R . P A 1
H26D H 0.297318 0.455399 0.895572 0.047 Uiso 0.761(4) 1 calc R . P A 1
N1 N 0.14382(16) 0.4457(5) 0.47056(18) 0.0236(10) Uani 0.761(4) 1 d . . P A 1
N2 N 0.31738(17) 0.4566(6) 0.76039(19) 0.0273(10) Uani 0.761(4) 1 d . . P A 1
N3 N 0.0035(3) 0.4119(9) 0.2381(3) 0.0516(14) Uani 0.761(4) 1 d . . P A 1
O1 O 0.07565(15) 0.3604(6) 0.54292(19) 0.0321(9) Uani 0.761(4) 1 d . . P A 1
O2 O 0.23432(16) 0.5294(7) 0.43407(17) 0.0402(10) Uani 0.761(4) 1 d . . P A 1
O3 O 0.22903(19) 0.3548(7) 0.79487(17) 0.0416(10) Uani 0.761(4) 1 d . . P A 1
O4 O 0.38674(15) 0.5542(6) 0.69203(18) 0.0356(9) Uani 0.761(4) 1 d . . P A 1
O5 O -0.0501(3) 0.4216(12) 0.2395(3) 0.089(2) Uani 0.761(4) 1 d . . P A 1
O6 O 0.0280(3) 0.3958(12) 0.1889(2) 0.0866(18) Uani 0.761(4) 1 d . . P A 1
S1 S 0.17001(12) 0.3591(4) 0.65480(13) 0.0364(5) Uani 0.761(4) 1 d . . P A 1
S2 S 0.29548(9) 0.4884(4) 0.57019(11) 0.0356(6) Uani 0.761(4) 1 d . . P A 1
C27 C 0.1264(2) 0.8482(6) 0.6159(2) 0.0328(13) Uani 0.761(4) 1 d . . P A 1
H27 H 0.091802 0.814963 0.635817 0.039 Uiso 0.761(4) 1 calc R . P A 1
C28 C 0.1225(2) 0.8769(7) 0.5502(3) 0.0407(14) Uani 0.761(4) 1 d . . P A 1
C29 C 0.0680(3) 0.8624(9) 0.5116(4) 0.0608(18) Uani 0.761(4) 1 d . . P A 1
H29 H 0.032898 0.830906 0.530936 0.073 Uiso 0.761(4) 1 calc R . P A 1
C30 C 0.0666(4) 0.8940(9) 0.4472(4) 0.079(2) Uani 0.761(4) 1 d . . P A 1
H30 H 0.030409 0.884758 0.421910 0.095 Uiso 0.761(4) 1 calc R . P A 1
C31 C 0.1174(5) 0.9396(9) 0.4180(4) 0.084(3) Uani 0.761(4) 1 d . . P A 1
H31 H 0.115684 0.958034 0.372903 0.101 Uiso 0.761(4) 1 calc R . P A 1
C32 C 0.1678(4) 0.9576(9) 0.4519(3) 0.0620(18) Uani 0.761(4) 1 d . . P A 1
H32 H 0.201456 0.992017 0.430457 0.074 Uiso 0.761(4) 1 calc R . P A 1
C33 C 0.1741(3) 0.9276(8) 0.5198(3) 0.0489(16) Uani 0.761(4) 1 d . . P A 1
C34 C 0.2266(2) 0.9477(7) 0.5583(3) 0.0450(15) Uani 0.761(4) 1 d . . P A 1
H34 H 0.261193 0.982884 0.538670 0.054 Uiso 0.761(4) 1 calc R . P A 1
C35 C 0.2300(2) 0.9185(7) 0.6236(3) 0.0406(14) Uani 0.761(4) 1 d . . P A 1
C36 C 0.2830(3) 0.9384(8) 0.6630(4) 0.0588(18) Uani 0.761(4) 1 d . . P A 1
H36 H 0.317931 0.970804 0.643494 0.071 Uiso 0.761(4) 1 calc R . P A 1
C37 C 0.2857(3) 0.9130(9) 0.7273(5) 0.076(2) Uani 0.761(4) 1 d . . P A 1
H37 H 0.322099 0.928370 0.751989 0.092 Uiso 0.761(4) 1 calc R . P A 1
C38 C 0.2353(4) 0.8641(9) 0.7577(3) 0.063(2) Uani 0.761(4) 1 d . . P A 1
H38 H 0.236992 0.853161 0.803091 0.076 Uiso 0.761(4) 1 calc R . P A 1
C39 C 0.1841(3) 0.8323(8) 0.7224(3) 0.0474(15) Uani 0.761(4) 1 d . . P A 1
H39 H 0.151164 0.787143 0.743023 0.057 Uiso 0.761(4) 1 calc R . P A 1
C40 C 0.1784(2) 0.8655(7) 0.6540(3) 0.0427(14) Uani 0.761(4) 1 d . . P A 1
C1A C 0.1656(3) 0.5123(9) 0.5815(3) 0.0472(17) Uiso 0.239(4) 1 d . . P A 2
C2A C 0.1254(4) 0.3914(10) 0.5302(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C3A C 0.2045(4) 0.4776(12) 0.4747(3) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C4A C 0.2200(3) 0.5598(9) 0.5479(3) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C5A C 0.2432(4) 0.4040(10) 0.6821(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C6A C 0.2615(4) 0.3904(13) 0.7509(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C7A C 0.3401(4) 0.4864(13) 0.6981(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C8A C 0.2896(3) 0.4575(11) 0.6504(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C9A C 0.1080(5) 0.4233(12) 0.4115(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C10A C 0.0483(4) 0.4667(14) 0.4119(5) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H10A H 0.032359 0.503773 0.450711 0.057 Uiso 0.239(4) 1 calc R . P A 2
C11A C 0.0126(5) 0.4553(16) 0.3558(5) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H11A H -0.028250 0.481844 0.355199 0.057 Uiso 0.239(4) 1 calc R . P A 2
C12A C 0.0385(6) 0.4034(17) 0.3000(5) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C13A C 0.0976(6) 0.3625(17) 0.2987(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H13A H 0.113775 0.329936 0.259576 0.057 Uiso 0.239(4) 1 calc R . P A 2
C14A C 0.1324(5) 0.3700(15) 0.3548(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H14A H 0.172953 0.339073 0.355343 0.057 Uiso 0.239(4) 1 calc R . P A 2
C15A C 0.3576(5) 0.4502(15) 0.8180(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H15A H 0.391420 0.534224 0.811314 0.057 Uiso 0.239(4) 1 calc R . P A 2
C16A C 0.3827(6) 0.2570(16) 0.8346(5) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H16A H 0.350389 0.165333 0.829455 0.057 Uiso 0.239(4) 1 calc R . P A 2
H16B H 0.397654 0.256112 0.880343 0.057 Uiso 0.239(4) 1 calc R . P A 2
C17A C 0.4325(6) 0.1955(18) 0.7935(6) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H17A H 0.416967 0.190257 0.748012 0.057 Uiso 0.239(4) 1 calc R . P A 2
H17B H 0.444850 0.068774 0.806547 0.057 Uiso 0.239(4) 1 calc R . P A 2
C18A C 0.4871(5) 0.324(2) 0.7989(6) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H18A H 0.515179 0.280742 0.768124 0.057 Uiso 0.239(4) 1 calc R . P A 2
H18B H 0.474633 0.450726 0.786164 0.057 Uiso 0.239(4) 1 calc R . P A 2
C19A C 0.5188(6) 0.331(2) 0.8663(7) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H19A H 0.489272 0.334658 0.898697 0.057 Uiso 0.239(4) 1 calc R . P A 2
H19B H 0.542517 0.217051 0.873603 0.057 Uiso 0.239(4) 1 calc R . P A 2
C20A C 0.5591(5) 0.501(3) 0.8750(7) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H20A H 0.583545 0.508376 0.837787 0.057 Uiso 0.239(4) 1 calc R . P A 2
H20B H 0.585907 0.482283 0.913913 0.057 Uiso 0.239(4) 1 calc R . P A 2
C21A C 0.5260(5) 0.688(2) 0.8812(7) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H21A H 0.553503 0.791699 0.875550 0.057 Uiso 0.239(4) 1 calc R . P A 2
H21B H 0.493749 0.696476 0.846958 0.057 Uiso 0.239(4) 1 calc R . P A 2
C22A C 0.5004(6) 0.705(2) 0.9474(6) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H22A H 0.532499 0.739066 0.979705 0.057 Uiso 0.239(4) 1 calc R . P A 2
H22B H 0.485414 0.581751 0.959581 0.057 Uiso 0.239(4) 1 calc R . P A 2
C23A C 0.4497(6) 0.849(2) 0.9499(6) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H23A H 0.439599 0.863283 0.994948 0.057 Uiso 0.239(4) 1 calc R . P A 2
H23B H 0.463869 0.970859 0.935371 0.057 Uiso 0.239(4) 1 calc R . P A 2
C24A C 0.3942(6) 0.7953(19) 0.9082(5) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H24A H 0.404025 0.787515 0.862862 0.057 Uiso 0.239(4) 1 calc R . P A 2
H24B H 0.364471 0.894271 0.911103 0.057 Uiso 0.239(4) 1 calc R . P A 2
C25A C 0.3673(6) 0.610(2) 0.9273(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H25A H 0.345950 0.629009 0.966457 0.057 Uiso 0.239(4) 1 calc R . P A 2
H25B H 0.399221 0.520126 0.937692 0.057 Uiso 0.239(4) 1 calc R . P A 2
C26A C 0.3244(5) 0.5303(18) 0.8736(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H26A H 0.300475 0.431451 0.891612 0.057 Uiso 0.239(4) 1 calc R . P A 2
H26B H 0.297442 0.629183 0.856776 0.057 Uiso 0.239(4) 1 calc R . P A 2
C27A C 0.1364(3) 0.7147(11) 0.6076(3) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H27A H 0.100175 0.691754 0.630684 0.057 Uiso 0.239(4) 1 calc R . P A 2
C28A C 0.1232(3) 0.8351(10) 0.5481(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C29A C 0.0672(4) 0.8650(13) 0.5190(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H29A H 0.032919 0.839631 0.540608 0.057 Uiso 0.239(4) 1 calc R . P A 2
C30A C 0.0640(4) 0.9317(13) 0.4587(5) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H30A H 0.026446 0.947988 0.436635 0.057 Uiso 0.239(4) 1 calc R . P A 2
C31A C 0.1152(5) 0.9788(12) 0.4268(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H31A H 0.111177 1.029881 0.384787 0.057 Uiso 0.239(4) 1 calc R . P A 2
C32A C 0.1704(4) 0.9507(11) 0.4566(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H32A H 0.204667 0.980824 0.435554 0.057 Uiso 0.239(4) 1 calc R . P A 2
C33A C 0.1745(4) 0.8773(9) 0.5180(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C34A C 0.2293(3) 0.7939(10) 0.5497(3) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H34A H 0.264996 0.832161 0.527965 0.057 Uiso 0.239(4) 1 calc R . P A 2
C35A C 0.2338(3) 0.8493(9) 0.6202(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
C36A C 0.2826(4) 0.9225(10) 0.6539(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H36A H 0.316783 0.953837 0.632797 0.057 Uiso 0.239(4) 1 calc R . P A 2
C37A C 0.2805(4) 0.9495(11) 0.7201(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H37A H 0.313766 0.996825 0.744920 0.057 Uiso 0.239(4) 1 calc R . P A 2
C38A C 0.2303(4) 0.9075(13) 0.7487(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H38A H 0.229152 0.927021 0.793625 0.057 Uiso 0.239(4) 1 calc R . P A 2
C39A C 0.1814(4) 0.8377(14) 0.7146(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
H39A H 0.146927 0.809776 0.735621 0.057 Uiso 0.239(4) 1 calc R . P A 2
C40A C 0.1831(3) 0.8091(11) 0.6503(3) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
S1A S 0.1712(4) 0.3515(11) 0.6550(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
S2A S 0.2982(3) 0.5086(13) 0.5703(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
N1A N 0.1439(4) 0.4329(10) 0.4697(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
N2A N 0.3205(4) 0.4439(13) 0.7580(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
N3A N 0.0012(7) 0.3969(19) 0.2405(5) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
O1A O 0.0770(4) 0.3446(13) 0.5430(5) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
O2A O 0.2345(4) 0.5168(15) 0.4325(3) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
O3A O 0.2311(5) 0.3397(16) 0.7932(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
O4A O 0.3883(3) 0.5383(16) 0.6881(4) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
O5A O -0.0516(6) 0.406(2) 0.2429(6) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2
O6A O 0.0254(7) 0.385(2) 0.1902(5) 0.0472(17) Uiso 0.239(4) 1 d G . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.478(6) . ?
C1 C4 1.332(5) . ?
C1 S1 1.694(5) . ?
C2 N1 1.410(5) . ?
C2 O1 1.200(5) . ?
C3 C4 1.497(6) . ?
C3 N1 1.406(5) . ?
C3 O2 1.187(5) . ?
C4 S2 1.694(5) . ?
C5 C6 1.501(6) . ?
C5 C8 1.336(5) . ?
C5 S1 1.735(4) . ?
C6 N2 1.385(5) . ?
C6 O3 1.193(5) . ?
C7 C8 1.487(6) . ?
C7 N2 1.396(5) . ?
C7 O4 1.200(4) . ?
C8 S2 1.746(4) . ?
C9 C10 1.374(6) . ?
C9 C14 1.388(5) . ?
C9 N1 1.433(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 C13 1.361(6) . ?
C12 N3 1.459(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(6) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.506(6) . ?
C15 C26 1.549(6) . ?
C15 N2 1.500(5) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.539(6) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.515(7) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.535(6) . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.537(8) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.503(8) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.498(6) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.515(7) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.525(6) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.516(7) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.512(6) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.227(5) . ?
N3 O6 1.210(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(7) . ?
C27 C40 1.384(7) . ?
C28 C29 1.435(7) . ?
C28 C33 1.426(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.362(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.309(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.431(8) . ?
C33 C34 1.400(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(7) . ?
C35 C36 1.419(7) . ?
C35 C40 1.429(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.352(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.355(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.443(7) . ?
C1A C2A 1.6143 . ?
C1A C4A 1.5089 . ?
C1A C27A 1.7116 . ?
C1A S1A 1.9206 . ?
C2A N1A 1.3950 . ?
C2A O1A 1.2023 . ?
C3A C4A 1.6533 . ?
C3A N1A 1.4145 . ?
C3A O2A 1.1899 . ?
C4A C34A 1.7040 . ?
C4A S2A 1.8483 . ?
C5A C6A 1.4698 . ?
C5A C8A 1.3451 . ?
C5A S1A 1.7375 . ?
C6A N2A 1.3956 . ?
C6A O3A 1.2196 . ?
C7A C8A 1.4802 . ?
C7A N2A 1.3928 . ?
C7A O4A 1.1958 . ?
C8A S2A 1.7389 . ?
C9A C10A 1.3988 . ?
C9A C14A 1.3971 . ?
C9A N1A 1.4161 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3790 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3959 . ?
C12A C13A 1.3830 . ?
C12A N3A 1.4537 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3679 . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.5376 . ?
C15A C26A 1.5422 . ?
C15A N2A 1.4598 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.5379 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.5492 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.5353 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.5331 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.5588 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.5438 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.5619 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.5339 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.5343 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.5457 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.5294 . ?
C27A C40A 1.5004 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.4019 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3442 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.4262 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3775 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3832 . ?
C33A C34A 1.4967 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.5215 . ?
C35A C36A 1.3783 . ?
C35A C40A 1.3857 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.4010 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3627 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.3745 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.3628 . ?
N3A O5A 1.2097 . ?
N3A O6A 1.2260 . ?

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
C2 C1 S1 118.1(3) . . ?
C4 C1 C2 109.3(4) . . ?
C4 C1 S1 132.5(4) . . ?
N1 C2 C1 105.9(3) . . ?
O1 C2 C1 127.5(4) . . ?
O1 C2 N1 126.1(4) . . ?
N1 C3 C4 105.3(3) . . ?
O2 C3 C4 126.4(4) . . ?
O2 C3 N1 127.8(4) . . ?
C1 C4 C3 109.0(4) . . ?
C1 C4 S2 131.3(4) . . ?
C3 C4 S2 119.8(3) . . ?
C6 C5 S1 119.6(3) . . ?
C8 C5 C6 108.3(4) . . ?
C8 C5 S1 132.0(4) . . ?
N2 C6 C5 105.9(3) . . ?
O3 C6 C5 127.1(4) . . ?
O3 C6 N2 127.0(4) . . ?
N2 C7 C8 105.9(3) . . ?
O4 C7 C8 128.0(4) . . ?
O4 C7 N2 126.1(4) . . ?
C5 C8 C7 108.9(4) . . ?
C5 C8 S2 128.8(4) . . ?
C7 C8 S2 122.2(3) . . ?
C10 C9 C14 120.0(4) . . ?
C10 C9 N1 120.6(3) . . ?
C14 C9 N1 119.3(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.9(4) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 N3 118.7(4) . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 N3 119.7(4) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.6 . . ?
C13 C14 C9 118.7(4) . . ?
C13 C14 H14 120.6 . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C26 112.1(4) . . ?
C26 C15 H15 107.6 . . ?
N2 C15 H15 107.6 . . ?
N2 C15 C16 110.2(4) . . ?
N2 C15 C26 111.6(4) . . ?
C15 C16 H16C 108.7 . . ?
C15 C16 H16D 108.7 . . ?
C15 C16 C17 114.1(4) . . ?
H16C C16 H16D 107.6 . . ?
C17 C16 H16C 108.7 . . ?
C17 C16 H16D 108.7 . . ?
C16 C17 H17C 108.4 . . ?
C16 C17 H17D 108.4 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.6(4) . . ?
C18 C17 H17C 108.4 . . ?
C18 C17 H17D 108.4 . . ?
C17 C18 H18C 108.2 . . ?
C17 C18 H18D 108.2 . . ?
C17 C18 C19 116.3(4) . . ?
H18C C18 H18D 107.4 . . ?
C19 C18 H18C 108.2 . . ?
C19 C18 H18D 108.2 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
C18 C19 C20 113.7(4) . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 109.0 . . ?
C19 C20 H20D 109.0 . . ?
H20C C20 H20D 107.8 . . ?
C21 C20 C19 113.1(4) . . ?
C21 C20 H20C 109.0 . . ?
C21 C20 H20D 109.0 . . ?
C20 C21 H21C 108.7 . . ?
C20 C21 H21D 108.7 . . ?
H21C C21 H21D 107.6 . . ?
C22 C21 C20 114.4(4) . . ?
C22 C21 H21C 108.7 . . ?
C22 C21 H21D 108.7 . . ?
C21 C22 H22C 108.1 . . ?
C21 C22 H22D 108.1 . . ?
C21 C22 C23 116.7(4) . . ?
H22C C22 H22D 107.3 . . ?
C23 C22 H22C 108.1 . . ?
C23 C22 H22D 108.1 . . ?
C22 C23 H23C 108.4 . . ?
C22 C23 H23D 108.4 . . ?
C22 C23 C24 115.3(4) . . ?
H23C C23 H23D 107.5 . . ?
C24 C23 H23C 108.4 . . ?
C24 C23 H23D 108.4 . . ?
C23 C24 H24C 108.8 . . ?
C23 C24 H24D 108.8 . . ?
H24C C24 H24D 107.7 . . ?
C25 C24 C23 113.7(4) . . ?
C25 C24 H24C 108.8 . . ?
C25 C24 H24D 108.8 . . ?
C24 C25 H25C 108.9 . . ?
C24 C25 H25D 108.9 . . ?
H25C C25 H25D 107.7 . . ?
C26 C25 C24 113.4(4) . . ?
C26 C25 H25C 108.9 . . ?
C26 C25 H25D 108.9 . . ?
C15 C26 H26C 109.3 . . ?
C15 C26 H26D 109.3 . . ?
C25 C26 C15 111.5(4) . . ?
C25 C26 H26C 109.3 . . ?
C25 C26 H26D 109.3 . . ?
H26C C26 H26D 108.0 . . ?
C2 N1 C9 124.6(3) . . ?
C3 N1 C2 110.1(4) . . ?
C3 N1 C9 125.3(3) . . ?
C6 N2 C7 110.9(4) . . ?
C6 N2 C15 126.4(3) . . ?
C7 N2 C15 122.7(3) . . ?
O5 N3 C12 118.6(4) . . ?
O6 N3 C12 118.1(5) . . ?
O6 N3 O5 123.3(5) . . ?
C1 S1 C5 96.7(2) . . ?
C4 S2 C8 97.9(2) . . ?
C28 C27 H27 118.4 . . ?
C28 C27 C40 123.2(4) . . ?
C40 C27 H27 118.4 . . ?
C27 C28 C29 122.4(5) . . ?
C27 C28 C33 119.0(5) . . ?
C33 C28 C29 118.5(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(7) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(7) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 118.6 . . ?
C31 C32 C33 122.7(7) . . ?
C33 C32 H32 118.6 . . ?
C28 C33 C32 117.0(6) . . ?
C34 C33 C28 118.0(5) . . ?
C34 C33 C32 125.1(5) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.5(5) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 122.9(5) . . ?
C34 C35 C40 119.5(5) . . ?
C36 C35 C40 117.6(5) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.5(6) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(6) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(6) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.3(5) . . ?
C40 C39 H39 119.3 . . ?
C27 C40 C35 117.8(5) . . ?
C27 C40 C39 124.3(5) . . ?
C35 C40 C39 117.8(5) . . ?
C2A C1A C27A 117.3 . . ?
C2A C1A S1A 101.8 . . ?
C4A C1A C2A 105.1 . . ?
C4A C1A C27A 107.8 . . ?
C4A C1A S1A 120.0 . . ?
C27A C1A S1A 105.5 . . ?
N1A C2A C1A 106.9 . . ?
O1A C2A C1A 119.3 . . ?
O1A C2A N1A 127.3 . . ?
N1A C3A C4A 107.0 . . ?
O2A C3A C4A 120.3 . . ?
O2A C3A N1A 127.6 . . ?
C1A C4A C3A 102.8 . . ?
C1A C4A C34A 108.7 . . ?
C1A C4A S2A 130.4 . . ?
C3A C4A C34A 113.3 . . ?
C3A C4A S2A 107.4 . . ?
C34A C4A S2A 94.4 . . ?
C6A C5A S1A 119.9 . . ?
C8A C5A C6A 108.7 . . ?
C8A C5A S1A 131.4 . . ?
N2A C6A C5A 106.8 . . ?
O3A C6A C5A 126.3 . . ?
O3A C6A N2A 126.8 . . ?
N2A C7A C8A 106.8 . . ?
O4A C7A C8A 127.3 . . ?
O4A C7A N2A 125.9 . . ?
C5A C8A C7A 108.1 . . ?
C5A C8A S2A 133.0 . . ?
C7A C8A S2A 118.7 . . ?
C10A C9A N1A 119.0 . . ?
C14A C9A C10A 121.1 . . ?
C14A C9A N1A 119.9 . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A C9A 119.7 . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A H11A 121.1 . . ?
C10A C11A C12A 117.8 . . ?
C12A C11A H11A 121.1 . . ?
C11A C12A N3A 117.7 . . ?
C13A C12A C11A 123.1 . . ?
C13A C12A N3A 119.1 . . ?
C12A C13A H13A 120.6 . . ?
C14A C13A C12A 118.7 . . ?
C14A C13A H13A 120.6 . . ?
C9A C14A H14A 120.2 . . ?
C13A C14A C9A 119.6 . . ?
C13A C14A H14A 120.2 . . ?
C16A C15A H15A 107.7 . . ?
C16A C15A C26A 111.4 . . ?
C26A C15A H15A 107.7 . . ?
N2A C15A H15A 107.7 . . ?
N2A C15A C16A 110.4 . . ?
N2A C15A C26A 111.8 . . ?
C15A C16A H16A 108.7 . . ?
C15A C16A H16B 108.7 . . ?
C15A C16A C17A 114.4 . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C16A C17A H17A 108.7 . . ?
C16A C17A H17B 108.7 . . ?
C16A C17A C18A 114.2 . . ?
H17A C17A H17B 107.6 . . ?
C18A C17A H17A 108.7 . . ?
C18A C17A H17B 108.7 . . ?
C17A C18A H18A 108.7 . . ?
C17A C18A H18B 108.7 . . ?
H18A C18A H18B 107.6 . . ?
C19A C18A C17A 114.1 . . ?
C19A C18A H18A 108.7 . . ?
C19A C18A H18B 108.7 . . ?
C18A C19A H19A 109.2 . . ?
C18A C19A H19B 109.2 . . ?
H19A C19A H19B 107.9 . . ?
C20A C19A C18A 112.0 . . ?
C20A C19A H19A 109.2 . . ?
C20A C19A H19B 109.2 . . ?
C19A C20A H20A 108.7 . . ?
C19A C20A H20B 108.7 . . ?
C19A C20A C21A 114.4 . . ?
H20A C20A H20B 107.6 . . ?
C21A C20A H20A 108.7 . . ?
C21A C20A H20B 108.7 . . ?
C20A C21A H21A 109.4 . . ?
C20A C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
C22A C21A C20A 111.1 . . ?
C22A C21A H21A 109.4 . . ?
C22A C21A H21B 109.4 . . ?
C21A C22A H22A 108.7 . . ?
C21A C22A H22B 108.7 . . ?
C21A C22A C23A 114.3 . . ?
H22A C22A H22B 107.6 . . ?
C23A C22A H22A 108.7 . . ?
C23A C22A H22B 108.7 . . ?
C22A C23A H23A 109.0 . . ?
C22A C23A H23B 109.0 . . ?
H23A C23A H23B 107.8 . . ?
C24A C23A C22A 113.1 . . ?
C24A C23A H23A 109.0 . . ?
C24A C23A H23B 109.0 . . ?
C23A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C23A C24A C25A 113.8 . . ?
H24A C24A H24B 107.7 . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 109.1 . . ?
C24A C25A H25B 109.1 . . ?
C24A C25A C26A 112.4 . . ?
H25A C25A H25B 107.9 . . ?
C26A C25A H25A 109.1 . . ?
C26A C25A H25B 109.1 . . ?
C15A C26A C25A 111.6 . . ?
C15A C26A H26A 109.3 . . ?
C15A C26A H26B 109.3 . . ?
C25A C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
C1A C27A H27A 111.4 . . ?
C28A C27A C1A 106.5 . . ?
C28A C27A H27A 111.4 . . ?
C40A C27A C1A 107.5 . . ?
C40A C27A H27A 111.4 . . ?
C40A C27A C28A 108.3 . . ?
C29A C28A C27A 124.3 . . ?
C29A C28A C33A 122.7 . . ?
C33A C28A C27A 111.6 . . ?
C28A C29A H29A 121.6 . . ?
C30A C29A C28A 116.8 . . ?
C30A C29A H29A 121.6 . . ?
C29A C30A H30A 118.9 . . ?
C29A C30A C31A 122.1 . . ?
C31A C30A H30A 118.9 . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.4 . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A H32A 120.9 . . ?
C31A C32A C33A 118.3 . . ?
C33A C32A H32A 120.9 . . ?
C28A C33A C34A 114.2 . . ?
C32A C33A C28A 119.7 . . ?
C32A C33A C34A 124.3 . . ?
C4A C34A H34A 111.6 . . ?
C33A C34A C4A 106.9 . . ?
C33A C34A H34A 111.6 . . ?
C33A C34A C35A 108.5 . . ?
C35A C34A C4A 106.4 . . ?
C35A C34A H34A 111.6 . . ?
C36A C35A C34A 126.1 . . ?
C36A C35A C40A 121.3 . . ?
C40A C35A C34A 112.6 . . ?
C35A C36A H36A 120.9 . . ?
C35A C36A C37A 118.2 . . ?
C37A C36A H36A 120.9 . . ?
C36A C37A H37A 120.2 . . ?
C38A C37A C36A 119.5 . . ?
C38A C37A H37A 120.2 . . ?
C37A C38A H38A 119.0 . . ?
C37A C38A C39A 122.0 . . ?
C39A C38A H38A 119.0 . . ?
C38A C39A H39A 120.4 . . ?
C40A C39A C38A 119.1 . . ?
C40A C39A H39A 120.4 . . ?
C35A C40A C27A 113.9 . . ?
C39A C40A C27A 125.7 . . ?
C39A C40A C35A 119.9 . . ?
C5A S1A C1A 97.7 . . ?
C8A S2A C4A 96.4 . . ?
C2A N1A C3A 109.9 . . ?
C2A N1A C9A 125.0 . . ?
C3A N1A C9A 125.1 . . ?
C6A N2A C15A 126.4 . . ?
C7A N2A C6A 109.5 . . ?
C7A N2A C15A 124.1 . . ?
O5A N3A C12A 119.0 . . ?
O5A N3A O6A 123.4 . . ?
O6A N3A C12A 117.6 . . ?

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
C1 C2 N1 C3 -6.2(5) . . . . ?
C1 C2 N1 C9 172.0(4) . . . . ?
C1 C4 S2 C8 -8.7(5) . . . . ?
C2 C1 C4 C3 -0.6(5) . . . . ?
C2 C1 C4 S2 179.8(4) . . . . ?
C2 C1 S1 C5 -172.9(4) . . . . ?
C3 C4 S2 C8 171.8(4) . . . . ?
C4 C1 C2 N1 4.1(5) . . . . ?
C4 C1 C2 O1 177.1(5) . . . . ?
C4 C1 S1 C5 4.2(5) . . . . ?
C4 C3 N1 C2 5.9(5) . . . . ?
C4 C3 N1 C9 -172.4(4) . . . . ?
C5 C6 N2 C7 0.0(5) . . . . ?
C5 C6 N2 C15 -179.4(4) . . . . ?
C5 C8 S2 C4 9.3(5) . . . . ?
C6 C5 C8 C7 -2.2(5) . . . . ?
C6 C5 C8 S2 175.8(3) . . . . ?
C6 C5 S1 C1 176.7(4) . . . . ?
C7 C8 S2 C4 -173.0(4) . . . . ?
C8 C5 C6 N2 1.4(5) . . . . ?
C8 C5 C6 O3 -178.0(5) . . . . ?
C8 C5 S1 C1 -3.2(5) . . . . ?
C8 C7 N2 C6 -1.2(5) . . . . ?
C8 C7 N2 C15 178.2(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C9 C14 C13 0.2(7) . . . . ?
C10 C9 N1 C2 34.2(6) . . . . ?
C10 C9 N1 C3 -147.8(4) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C10 C11 C12 N3 -178.8(4) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C11 C12 N3 O5 -13.3(7) . . . . ?
C11 C12 N3 O6 167.6(5) . . . . ?
C12 C13 C14 C9 1.2(7) . . . . ?
C13 C12 N3 O5 166.6(5) . . . . ?
C13 C12 N3 O6 -12.5(7) . . . . ?
C14 C9 C10 C11 -1.0(7) . . . . ?
C14 C9 N1 C2 -145.7(4) . . . . ?
C14 C9 N1 C3 32.3(6) . . . . ?
C15 C16 C17 C18 61.2(6) . . . . ?
C16 C15 C26 C25 79.1(5) . . . . ?
C16 C15 N2 C6 83.0(5) . . . . ?
C16 C15 N2 C7 -96.4(5) . . . . ?
C16 C17 C18 C19 60.9(6) . . . . ?
C17 C18 C19 C20 -159.4(4) . . . . ?
C18 C19 C20 C21 74.6(5) . . . . ?
C19 C20 C21 C22 74.8(6) . . . . ?
C20 C21 C22 C23 -159.4(5) . . . . ?
C21 C22 C23 C24 62.2(6) . . . . ?
C22 C23 C24 C25 62.0(6) . . . . ?
C23 C24 C25 C26 -161.5(4) . . . . ?
C24 C25 C26 C15 74.1(5) . . . . ?
C26 C15 C16 C17 -159.8(4) . . . . ?
C26 C15 N2 C6 -42.2(6) . . . . ?
C26 C15 N2 C7 138.4(4) . . . . ?
N1 C3 C4 C1 -3.2(5) . . . . ?
N1 C3 C4 S2 176.4(3) . . . . ?
N1 C9 C10 C11 179.1(4) . . . . ?
N1 C9 C14 C13 -179.8(4) . . . . ?
N2 C7 C8 C5 2.1(5) . . . . ?
N2 C7 C8 S2 -176.0(3) . . . . ?
N2 C15 C16 C17 75.3(5) . . . . ?
N2 C15 C26 C25 -156.7(4) . . . . ?
N3 C12 C13 C14 178.0(4) . . . . ?
O1 C2 N1 C3 -179.3(5) . . . . ?
O1 C2 N1 C9 -1.1(7) . . . . ?
O2 C3 C4 C1 -175.8(5) . . . . ?
O2 C3 C4 S2 3.8(7) . . . . ?
O2 C3 N1 C2 178.3(5) . . . . ?
O2 C3 N1 C9 0.1(8) . . . . ?
O3 C6 N2 C7 179.4(5) . . . . ?
O3 C6 N2 C15 0.0(8) . . . . ?
O4 C7 C8 C5 -178.0(4) . . . . ?
O4 C7 C8 S2 3.9(7) . . . . ?
O4 C7 N2 C6 178.9(4) . . . . ?
O4 C7 N2 C15 -1.7(7) . . . . ?
S1 C1 C2 N1 -178.1(3) . . . . ?
S1 C1 C2 O1 -5.1(7) . . . . ?
S1 C1 C4 C3 -177.9(4) . . . . ?
S1 C1 C4 S2 2.6(8) . . . . ?
S1 C5 C6 N2 -178.5(3) . . . . ?
S1 C5 C6 O3 2.1(7) . . . . ?
S1 C5 C8 C7 177.7(4) . . . . ?
S1 C5 C8 S2 -4.3(7) . . . . ?
C27 C28 C29 C30 179.3(5) . . . . ?
C27 C28 C33 C32 -179.4(5) . . . . ?
C27 C28 C33 C34 -0.6(7) . . . . ?
C28 C27 C40 C35 1.0(8) . . . . ?
C28 C27 C40 C39 -178.5(5) . . . . ?
C28 C29 C30 C31 0.2(10) . . . . ?
C28 C33 C34 C35 0.7(8) . . . . ?
C29 C28 C33 C32 -1.0(7) . . . . ?
C29 C28 C33 C34 177.7(5) . . . . ?
C29 C30 C31 C32 -1.6(11) . . . . ?
C30 C31 C32 C33 1.6(11) . . . . ?
C31 C32 C33 C28 -0.3(9) . . . . ?
C31 C32 C33 C34 -178.9(6) . . . . ?
C32 C33 C34 C35 179.4(5) . . . . ?
C33 C28 C29 C30 1.1(8) . . . . ?
C33 C34 C35 C36 179.9(5) . . . . ?
C33 C34 C35 C40 0.0(8) . . . . ?
C34 C35 C36 C37 178.7(5) . . . . ?
C34 C35 C40 C27 -0.8(7) . . . . ?
C34 C35 C40 C39 178.7(5) . . . . ?
C35 C36 C37 C38 0.4(9) . . . . ?
C36 C35 C40 C27 179.2(5) . . . . ?
C36 C35 C40 C39 -1.3(7) . . . . ?
C36 C37 C38 C39 3.5(9) . . . . ?
C37 C38 C39 C40 -6.3(8) . . . . ?
C38 C39 C40 C27 -175.4(5) . . . . ?
C38 C39 C40 C35 5.1(8) . . . . ?
C40 C27 C28 C29 -178.5(5) . . . . ?
C40 C27 C28 C33 -0.3(8) . . . . ?
C40 C35 C36 C37 -1.4(8) . . . . ?
C1A C2A N1A C3A 30.5 . . . . ?
C1A C2A N1A C9A -152.3 . . . . ?
C1A C4A C34A C33A -57.8 . . . . ?
C1A C4A C34A C35A 58.0 . . . . ?
C1A C4A S2A C8A -17.3 . . . . ?
C1A C27A C28A C29A 104.6 . . . . ?
C1A C27A C28A C33A -62.0 . . . . ?
C1A C27A C40A C35A 59.4 . . . . ?
C1A C27A C40A C39A -113.4 . . . . ?
C2A C1A C4A C3A 5.3 . . . . ?
C2A C1A C4A C34A 125.5 . . . . ?
C2A C1A C4A S2A -121.3 . . . . ?
C2A C1A C27A C28A -59.6 . . . . ?
C2A C1A C27A C40A -175.5 . . . . ?
C3A C4A C34A C33A 55.7 . . . . ?
C3A C4A C34A C35A 171.6 . . . . ?
C3A C4A S2A C8A -142.1 . . . . ?
C4A C1A C2A N1A -21.4 . . . . ?
C4A C1A C2A O1A -175.1 . . . . ?
C4A C1A C27A C28A 58.6 . . . . ?
C4A C1A C27A C40A -57.3 . . . . ?
C4A C3A N1A C2A -27.0 . . . . ?
C4A C3A N1A C9A 155.8 . . . . ?
C4A C34A C35A C36A 114.4 . . . . ?
C4A C34A C35A C40A -62.2 . . . . ?
C5A C6A N2A C7A -1.0 . . . . ?
C5A C6A N2A C15A -179.3 . . . . ?
C5A C8A S2A C4A 22.0 . . . . ?
C6A C5A C8A C7A -1.6 . . . . ?
C6A C5A C8A S2A -177.1 . . . . ?
C6A C5A S1A C1A 151.0 . . . . ?
C7A C8A S2A C4A -153.0 . . . . ?
C8A C5A C6A N2A 1.7 . . . . ?
C8A C5A C6A O3A -177.4 . . . . ?
C8A C5A S1A C1A -29.7 . . . . ?
C8A C7A N2A C6A 0.1 . . . . ?
C8A C7A N2A C15A 178.4 . . . . ?
C9A C10A C11A C12A -1.2 . . . . ?
C10A C9A C14A C13A 1.0 . . . . ?
C10A C9A N1A C2A 33.8 . . . . ?
C10A C9A N1A C3A -149.4 . . . . ?
C10A C11A C12A C13A 0.4 . . . . ?
C10A C11A C12A N3A -178.2 . . . . ?
C11A C12A C13A C14A 1.1 . . . . ?
C11A C12A N3A O5A -12.1 . . . . ?
C11A C12A N3A O6A 166.9 . . . . ?
C12A C13A C14A C9A -1.8 . . . . ?
C13A C12A N3A O5A 169.3 . . . . ?
C13A C12A N3A O6A -11.7 . . . . ?
C14A C9A C10A C11A 0.6 . . . . ?
C14A C9A N1A C2A -145.9 . . . . ?
C14A C9A N1A C3A 31.0 . . . . ?
C15A C16A C17A C18A 60.3 . . . . ?
C16A C15A C26A C25A 79.1 . . . . ?
C16A C15A N2A C6A 82.9 . . . . ?
C16A C15A N2A C7A -95.1 . . . . ?
C16A C17A C18A C19A 63.5 . . . . ?
C17A C18A C19A C20A -161.8 . . . . ?
C18A C19A C20A C21A 73.0 . . . . ?
C19A C20A C21A C22A 73.4 . . . . ?
C20A C21A C22A C23A -160.0 . . . . ?
C21A C22A C23A C24A 66.1 . . . . ?
C22A C23A C24A C25A 60.0 . . . . ?
C23A C24A C25A C26A -162.2 . . . . ?
C24A C25A C26A C15A 74.0 . . . . ?
C26A C15A C16A C17A -160.5 . . . . ?
C26A C15A N2A C6A -41.8 . . . . ?
C26A C15A N2A C7A 140.2 . . . . ?
C27A C1A C2A N1A 98.3 . . . . ?
C27A C1A C2A O1A -55.4 . . . . ?
C27A C1A C4A C3A -120.5 . . . . ?
C27A C1A C4A C34A -0.3 . . . . ?
C27A C1A C4A S2A 112.9 . . . . ?
C27A C28A C29A C30A -163.0 . . . . ?
C27A C28A C33A C32A 166.4 . . . . ?
C27A C28A C33A C34A 1.0 . . . . ?
C28A C27A C40A C35A -55.3 . . . . ?
C28A C27A C40A C39A 131.9 . . . . ?
C28A C29A C30A C31A -3.1 . . . . ?
C28A C33A C34A C4A 60.3 . . . . ?
C28A C33A C34A C35A -54.0 . . . . ?
C29A C28A C33A C32A -0.5 . . . . ?
C29A C28A C33A C34A -165.9 . . . . ?
C29A C30A C31A C32A 2.3 . . . . ?
C30A C31A C32A C33A -0.5 . . . . ?
C31A C32A C33A C28A -0.4 . . . . ?
C31A C32A C33A C34A 163.5 . . . . ?
C32A C33A C34A C4A -104.3 . . . . ?
C32A C33A C34A C35A 141.3 . . . . ?
C33A C28A C29A C30A 2.2 . . . . ?
C33A C34A C35A C36A -130.9 . . . . ?
C33A C34A C35A C40A 52.5 . . . . ?
C34A C4A S2A C8A 101.8 . . . . ?
C34A C35A C36A C37A -174.2 . . . . ?
C34A C35A C40A C27A 2.0 . . . . ?
C34A C35A C40A C39A 175.3 . . . . ?
C35A C36A C37A C38A -1.6 . . . . ?
C36A C35A C40A C27A -174.8 . . . . ?
C36A C35A C40A C39A -1.6 . . . . ?
C36A C37A C38A C39A 0.4 . . . . ?
C37A C38A C39A C40A 0.2 . . . . ?
C38A C39A C40A C27A 172.7 . . . . ?
C38A C39A C40A C35A 0.4 . . . . ?
C40A C27A C28A C29A -140.0 . . . . ?
C40A C27A C28A C33A 53.3 . . . . ?
C40A C35A C36A C37A 2.2 . . . . ?
S1A C1A C2A N1A -147.2 . . . . ?
S1A C1A C2A O1A 59.0 . . . . ?
S1A C1A C4A C3A 118.9 . . . . ?
S1A C1A C4A C34A -120.8 . . . . ?
S1A C1A C4A S2A -7.6 . . . . ?
S1A C1A C27A C28A -172.1 . . . . ?
S1A C1A C27A C40A 72.1 . . . . ?
S1A C5A C6A N2A -178.8 . . . . ?
S1A C5A C6A O3A 2.1 . . . . ?
S1A C5A C8A C7A 179.0 . . . . ?
S1A C5A C8A S2A 3.6 . . . . ?
S2A C4A C34A C33A 166.8 . . . . ?
S2A C4A C34A C35A -77.4 . . . . ?
N1A C3A C4A C1A 11.8 . . . . ?
N1A C3A C4A C34A -105.3 . . . . ?
N1A C3A C4A S2A 151.9 . . . . ?
N1A C9A C10A C11A -179.1 . . . . ?
N1A C9A C14A C13A -179.4 . . . . ?
N2A C7A C8A C5A 1.0 . . . . ?
N2A C7A C8A S2A 177.2 . . . . ?
N2A C15A C16A C17A 74.6 . . . . ?
N2A C15A C26A C25A -156.8 . . . . ?
N3A C12A C13A C14A 179.7 . . . . ?
O1A C2A N1A C3A -178.5 . . . . ?
O1A C2A N1A C9A -1.3 . . . . ?
O2A C3A C4A C1A 168.4 . . . . ?
O2A C3A C4A C34A 51.3 . . . . ?
O2A C3A C4A S2A -51.5 . . . . ?
O2A C3A N1A C2A 178.7 . . . . ?
O2A C3A N1A C9A 1.5 . . . . ?
O3A C6A N2A C7A 178.1 . . . . ?
O3A C6A N2A C15A -0.2 . . . . ?
O4A C7A C8A C5A -178.2 . . . . ?
O4A C7A C8A S2A -2.0 . . . . ?
O4A C7A N2A C6A 179.3 . . . . ?
O4A C7A N2A C15A -2.4 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Solid state reaction'
####################################################################### 
# 
# 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_12h_16db107a_dabna_12h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006410'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.68(C26 H27 N3 O6 S2), 0.68(C14 H10), 0.32(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.7527(12)
_cell_length_b                   7.2492(4)
_cell_length_c                   20.9013(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.486(4)
_cell_angle_gamma                90
_cell_volume                     3436.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4576
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      22.17
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.1285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.796
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3621
_reflns_number_total             8017
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         8017
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim
C37A \\sim C38A \\sim C39A \\sim C40A \\sim S1A \\sim S2A \\sim N1A \\sim N2A
\\sim N3A \\sim O1A \\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A: within
1.7A with sigma of 0.0025 and sigma for terminal atoms of 0.005
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(S1A)=Sof(S2A)=Sof(N1A)=
 Sof(N2A)=Sof(N3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
4.a Free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A,C7A,C8A,C9A,C10A,C11A,C12A,C13A,C14A,C15A,C16A,C17A,
 C18A,C19A,C20A,C21A,C22A,C23A,C24A,C25A,C26A,C27A,C28A,C29A,C30A,C31A,C32A,
 C33A,C34A,C35A,C36A,C37A,C38A,C39A,C40A,S1A,S2A,N1A,N2A,N3A,O1A,O2A,O3A,O4A,
 O5A,O6A)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
4.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.17798(16) 0.4052(5) 0.57629(18) 0.0294(10) Uani 0.676(3) 1 d . . P A 1
C2 C 0.12330(19) 0.4151(6) 0.5300(2) 0.0345(12) Uani 0.676(3) 1 d . . P A 1
C3 C 0.20415(19) 0.4988(7) 0.4764(2) 0.0394(13) Uani 0.676(3) 1 d . . P A 1
C4 C 0.22418(17) 0.4557(5) 0.54467(19) 0.0324(11) Uani 0.676(3) 1 d . . P A 1
C5 C 0.24151(18) 0.4058(6) 0.6828(2) 0.0312(14) Uani 0.676(3) 1 d . . P A 1
C6 C 0.2587(2) 0.3963(6) 0.7543(2) 0.0321(13) Uani 0.676(3) 1 d . . P A 1
C7 C 0.33795(18) 0.4933(6) 0.7028(2) 0.0269(12) Uani 0.676(3) 1 d . . P A 1
C8 C 0.28816(17) 0.4587(6) 0.65304(19) 0.0295(14) Uani 0.676(3) 1 d . . P A 1
C9 C 0.10871(18) 0.4406(6) 0.4105(2) 0.0262(11) Uani 0.676(3) 1 d . . P A 1
C10 C 0.05002(19) 0.4920(6) 0.4072(2) 0.0299(11) Uani 0.676(3) 1 d . . P A 1
H10 H 0.033038 0.532382 0.444884 0.036 Uiso 0.676(3) 1 calc R . P A 1
C11 C 0.01623(19) 0.4851(6) 0.3502(2) 0.0310(12) Uani 0.676(3) 1 d . . P A 1
H11 H -0.024179 0.519295 0.348155 0.037 Uiso 0.676(3) 1 calc R . P A 1
C12 C 0.0412(2) 0.4287(7) 0.2961(2) 0.0310(12) Uani 0.676(3) 1 d . . P A 1
C13 C 0.0995(2) 0.3778(7) 0.2986(2) 0.0429(15) Uani 0.676(3) 1 d . . P A 1
H13 H 0.116382 0.339356 0.260671 0.051 Uiso 0.676(3) 1 calc R . P A 1
C14 C 0.1331(2) 0.3826(7) 0.3557(2) 0.0389(14) Uani 0.676(3) 1 d . . P A 1
H14 H 0.173250 0.345954 0.357541 0.047 Uiso 0.676(3) 1 calc R . P A 1
C15 C 0.35429(18) 0.4647(6) 0.8238(2) 0.0268(11) Uani 0.676(3) 1 d . . P A 1
H15 H 0.388051 0.548613 0.816634 0.032 Uiso 0.676(3) 1 calc R . P A 1
C16 C 0.3799(2) 0.2788(7) 0.8425(2) 0.0359(12) Uani 0.676(3) 1 d . . P A 1
H16C H 0.347969 0.185908 0.838115 0.043 Uiso 0.676(3) 1 calc R . P A 1
H16D H 0.394545 0.283116 0.888396 0.043 Uiso 0.676(3) 1 calc R . P A 1
C17 C 0.4300(2) 0.2147(7) 0.8037(2) 0.0421(14) Uani 0.676(3) 1 d . . P A 1
H17C H 0.442136 0.089742 0.818564 0.051 Uiso 0.676(3) 1 calc R . P A 1
H17D H 0.414703 0.204300 0.758202 0.051 Uiso 0.676(3) 1 calc R . P A 1
C18 C 0.4841(2) 0.3376(8) 0.8074(2) 0.0438(15) Uani 0.676(3) 1 d . . P A 1
H18C H 0.472166 0.461315 0.791072 0.053 Uiso 0.676(3) 1 calc R . P A 1
H18D H 0.512396 0.286741 0.778355 0.053 Uiso 0.676(3) 1 calc R . P A 1
C19 C 0.5159(2) 0.3599(9) 0.8743(2) 0.0462(15) Uani 0.676(3) 1 d . . P A 1
H19C H 0.540723 0.249705 0.883906 0.055 Uiso 0.676(3) 1 calc R . P A 1
H19D H 0.486021 0.364586 0.906321 0.055 Uiso 0.676(3) 1 calc R . P A 1
C20 C 0.5550(2) 0.5335(12) 0.8822(2) 0.066(2) Uani 0.676(3) 1 d . . P A 1
H20C H 0.582113 0.519869 0.921394 0.079 Uiso 0.676(3) 1 calc R . P A 1
H20D H 0.579347 0.542627 0.845117 0.079 Uiso 0.676(3) 1 calc R . P A 1
C21 C 0.5200(2) 0.7112(10) 0.8872(3) 0.0558(17) Uani 0.676(3) 1 d . . P A 1
H21C H 0.545922 0.817069 0.879232 0.067 Uiso 0.676(3) 1 calc R . P A 1
H21D H 0.487173 0.711454 0.853153 0.067 Uiso 0.676(3) 1 calc R . P A 1
C22 C 0.4954(2) 0.7367(8) 0.9505(2) 0.0414(14) Uani 0.676(3) 1 d . . P A 1
H22C H 0.527361 0.781099 0.981537 0.050 Uiso 0.676(3) 1 calc R . P A 1
H22D H 0.482581 0.614877 0.965688 0.050 Uiso 0.676(3) 1 calc R . P A 1
C23 C 0.4439(3) 0.8692(8) 0.9515(2) 0.0494(15) Uani 0.676(3) 1 d . . P A 1
H23C H 0.433436 0.881970 0.996339 0.059 Uiso 0.676(3) 1 calc R . P A 1
H23D H 0.456940 0.991833 0.937260 0.059 Uiso 0.676(3) 1 calc R . P A 1
C24 C 0.3890(2) 0.8146(7) 0.9101(2) 0.0433(14) Uani 0.676(3) 1 d . . P A 1
H24C H 0.359535 0.914466 0.911927 0.052 Uiso 0.676(3) 1 calc R . P A 1
H24D H 0.399229 0.804261 0.865069 0.052 Uiso 0.676(3) 1 calc R . P A 1
C25 C 0.3613(2) 0.6361(7) 0.9290(2) 0.0362(13) Uani 0.676(3) 1 d . . P A 1
H25C H 0.339033 0.658691 0.967124 0.043 Uiso 0.676(3) 1 calc R . P A 1
H25D H 0.393014 0.546727 0.941637 0.043 Uiso 0.676(3) 1 calc R . P A 1
C26 C 0.3203(2) 0.5510(7) 0.8771(2) 0.0372(13) Uani 0.676(3) 1 d . . P A 1
H26C H 0.293252 0.646910 0.858228 0.045 Uiso 0.676(3) 1 calc R . P A 1
H26D H 0.296231 0.454728 0.896101 0.045 Uiso 0.676(3) 1 calc R . P A 1
N1 N 0.14448(15) 0.4511(5) 0.47000(16) 0.0292(10) Uani 0.676(3) 1 d . . P A 1
N2 N 0.31725(16) 0.4523(5) 0.76194(17) 0.0289(11) Uani 0.676(3) 1 d . . P A 1
N3 N 0.0056(2) 0.4276(7) 0.2342(2) 0.0457(13) Uani 0.676(3) 1 d . . P A 1
O1 O 0.07453(15) 0.3688(6) 0.54068(17) 0.0326(11) Uani 0.676(3) 1 d . . P A 1
O2 O 0.23531(16) 0.5332(6) 0.43414(16) 0.050(2) Uani 0.676(3) 1 d . . P A 1
O3 O 0.22769(19) 0.3509(6) 0.79515(17) 0.0429(15) Uani 0.676(3) 1 d . . P A 1
O4 O 0.38697(14) 0.5485(6) 0.69385(19) 0.0401(16) Uani 0.676(3) 1 d . . P A 1
O5 O -0.0479(2) 0.4427(8) 0.2344(2) 0.0713(17) Uani 0.676(3) 1 d . . P A 1
O6 O 0.0308(3) 0.4140(10) 0.1853(2) 0.089(2) Uani 0.676(3) 1 d . . P A 1
S1 S 0.17046(8) 0.3529(3) 0.65215(11) 0.0370(11) Uani 0.676(3) 1 d . . P A 1
S2 S 0.29489(9) 0.4735(4) 0.57045(11) 0.0402(7) Uani 0.676(3) 1 d . . P A 1
C27 C 0.12642(17) 0.8446(5) 0.6157(2) 0.0404(10) Uani 0.676(3) 1 d . U P A 1
H27 H 0.090959 0.816349 0.634816 0.048 Uiso 0.676(3) 1 calc R . P A 1
C28 C 0.1246(2) 0.8725(6) 0.5505(2) 0.0471(11) Uani 0.676(3) 1 d . U P A 1
C29 C 0.0706(2) 0.8651(7) 0.5105(3) 0.0632(14) Uani 0.676(3) 1 d . U P A 1
H29 H 0.034916 0.834150 0.528640 0.076 Uiso 0.676(3) 1 calc R . P A 1
C30 C 0.0700(3) 0.9025(8) 0.4458(3) 0.0787(17) Uani 0.676(3) 1 d . U P A 1
H30 H 0.033586 0.899315 0.420254 0.094 Uiso 0.676(3) 1 calc R . P A 1
C31 C 0.1194(3) 0.9433(8) 0.4181(3) 0.0820(17) Uani 0.676(3) 1 d . U P A 1
H31 H 0.117835 0.961188 0.372998 0.098 Uiso 0.676(3) 1 calc R . P A 1
C32 C 0.1708(3) 0.9591(7) 0.4529(3) 0.0681(15) Uani 0.676(3) 1 d . U P A 1
H32 H 0.204741 0.993748 0.432024 0.082 Uiso 0.676(3) 1 calc R . P A 1
C33 C 0.1767(2) 0.9255(7) 0.5213(2) 0.0528(11) Uani 0.676(3) 1 d . U P A 1
C34 C 0.22802(19) 0.9460(6) 0.5608(2) 0.0482(11) Uani 0.676(3) 1 d . U P A 1
H34 H 0.262703 0.984572 0.542056 0.058 Uiso 0.676(3) 1 calc R . P A 1
C35 C 0.23129(19) 0.9136(6) 0.6256(3) 0.0503(11) Uani 0.676(3) 1 d . U P A 1
C36 C 0.2851(2) 0.9291(7) 0.6661(3) 0.0654(14) Uani 0.676(3) 1 d . U P A 1
H36 H 0.320703 0.956887 0.647235 0.078 Uiso 0.676(3) 1 calc R . P A 1
C37 C 0.2863(3) 0.9059(7) 0.7288(3) 0.0679(15) Uani 0.676(3) 1 d . U P A 1
H37 H 0.322450 0.923202 0.753976 0.082 Uiso 0.676(3) 1 calc R . P A 1
C38 C 0.2362(3) 0.8568(7) 0.7593(3) 0.0608(14) Uani 0.676(3) 1 d . U P A 1
H38 H 0.238093 0.846671 0.804755 0.073 Uiso 0.676(3) 1 calc R . P A 1
C39 C 0.1847(2) 0.8235(7) 0.7237(2) 0.0535(13) Uani 0.676(3) 1 d . U P A 1
H39 H 0.151728 0.777912 0.744054 0.064 Uiso 0.676(3) 1 calc R . P A 1
C40 C 0.1795(2) 0.8569(6) 0.6550(2) 0.0464(11) Uani 0.676(3) 1 d . U P A 1
C1A C 0.16623(14) 0.5070(4) 0.58317(16) 0.0322(16) Uani 0.324(3) 1 d . U P A 2
C2A C 0.12657(17) 0.3844(5) 0.53192(18) 0.0318(17) Uani 0.324(3) 1 d G U P A 2
C3A C 0.20418(17) 0.4794(6) 0.47565(16) 0.0323(18) Uani 0.324(3) 1 d G U P A 2
C4A C 0.21978(14) 0.5604(5) 0.54897(15) 0.0322(16) Uani 0.324(3) 1 d G U P A 2
C5A C 0.24580(17) 0.4022(5) 0.68240(17) 0.042(3) Uani 0.324(3) 1 d G U P A 2
C6A C 0.2650(2) 0.3880(6) 0.75098(18) 0.043(3) Uani 0.324(3) 1 d G U P A 2
C7A C 0.34202(16) 0.4927(7) 0.6975(2) 0.042(3) Uani 0.324(3) 1 d G U P A 2
C8A C 0.29135(15) 0.4609(5) 0.65033(18) 0.042(3) Uani 0.324(3) 1 d G U P A 2
C9A C 0.1077(2) 0.4187(6) 0.41338(18) 0.0327(18) Uani 0.324(3) 1 d G U P A 2
C10A C 0.0476(2) 0.4568(7) 0.4147(2) 0.0324(19) Uani 0.324(3) 1 d G U P A 2
H10A H 0.031885 0.491155 0.453811 0.039 Uiso 0.324(3) 1 calc R . P A 2
C11A C 0.0115(2) 0.4442(8) 0.3591(2) 0.0330(19) Uani 0.324(3) 1 d G U P A 2
H11A H -0.029673 0.467091 0.358925 0.040 Uiso 0.324(3) 1 calc R . P A 2
C12A C 0.0371(3) 0.3966(9) 0.3026(2) 0.0357(19) Uani 0.324(3) 1 d G U P A 2
C13A C 0.0965(3) 0.3609(9) 0.30045(19) 0.035(2) Uani 0.324(3) 1 d G U P A 2
H13A H 0.112466 0.331162 0.261058 0.042 Uiso 0.324(3) 1 calc R . P A 2
C14A C 0.1318(2) 0.3695(7) 0.35624(18) 0.034(2) Uani 0.324(3) 1 d G U P A 2
H14A H 0.172681 0.342209 0.356298 0.041 Uiso 0.324(3) 1 calc R . P A 2
C15A C 0.3611(2) 0.4539(8) 0.8172(2) 0.043(2) Uani 0.324(3) 1 d G U P A 2
H15A H 0.394285 0.540551 0.810447 0.052 Uiso 0.324(3) 1 calc R . P A 2
C16A C 0.3881(3) 0.2625(9) 0.8328(2) 0.044(2) Uani 0.324(3) 1 d G U P A 2
H16A H 0.403713 0.261137 0.878358 0.053 Uiso 0.324(3) 1 calc R . P A 2
H16B H 0.356375 0.168821 0.827643 0.053 Uiso 0.324(3) 1 calc R . P A 2
C17A C 0.4378(3) 0.2068(9) 0.7908(3) 0.045(2) Uani 0.324(3) 1 d G U P A 2
H17A H 0.421698 0.201376 0.745486 0.054 Uiso 0.324(3) 1 calc R . P A 2
H17B H 0.451645 0.081499 0.803374 0.054 Uiso 0.324(3) 1 calc R . P A 2
C18A C 0.4913(2) 0.3397(11) 0.7959(3) 0.046(2) Uani 0.324(3) 1 d G U P A 2
H18A H 0.519479 0.300551 0.764765 0.055 Uiso 0.324(3) 1 calc R . P A 2
H18B H 0.477489 0.465269 0.783733 0.055 Uiso 0.324(3) 1 calc R . P A 2
C19A C 0.5237(2) 0.3474(12) 0.8629(3) 0.047(2) Uani 0.324(3) 1 d G U P A 2
H19A H 0.548614 0.236060 0.869724 0.056 Uiso 0.324(3) 1 calc R . P A 2
H19B H 0.494496 0.347285 0.895636 0.056 Uiso 0.324(3) 1 calc R . P A 2
C20A C 0.5626(2) 0.5201(13) 0.8717(3) 0.049(2) Uani 0.324(3) 1 d G U P A 2
H20A H 0.586438 0.531339 0.834277 0.058 Uiso 0.324(3) 1 calc R . P A 2
H20B H 0.590200 0.503116 0.910281 0.058 Uiso 0.324(3) 1 calc R . P A 2
C21A C 0.5280(2) 0.7043(12) 0.8791(3) 0.050(2) Uani 0.324(3) 1 d G U P A 2
H21A H 0.554648 0.810046 0.873539 0.060 Uiso 0.324(3) 1 calc R . P A 2
H21B H 0.495197 0.711543 0.845128 0.060 Uiso 0.324(3) 1 calc R . P A 2
C22A C 0.5030(3) 0.7164(12) 0.9457(3) 0.050(2) Uani 0.324(3) 1 d G U P A 2
H22A H 0.535302 0.752018 0.977817 0.060 Uiso 0.324(3) 1 calc R . P A 2
H22B H 0.489087 0.592524 0.957495 0.060 Uiso 0.324(3) 1 calc R . P A 2
C23A C 0.4512(3) 0.8566(11) 0.9493(3) 0.049(2) Uani 0.324(3) 1 d G U P A 2
H23A H 0.441548 0.868171 0.994513 0.059 Uiso 0.324(3) 1 calc R . P A 2
H23B H 0.464117 0.979191 0.934988 0.059 Uiso 0.324(3) 1 calc R . P A 2
C24A C 0.3957(3) 0.7991(10) 0.9081(2) 0.048(2) Uani 0.324(3) 1 d G U P A 2
H24A H 0.405004 0.793823 0.862660 0.057 Uiso 0.324(3) 1 calc R . P A 2
H24B H 0.365071 0.894740 0.911666 0.057 Uiso 0.324(3) 1 calc R . P A 2
C25A C 0.3706(3) 0.6113(10) 0.9270(2) 0.045(2) Uani 0.324(3) 1 d G U P A 2
H25A H 0.349536 0.626488 0.966305 0.054 Uiso 0.324(3) 1 calc R . P A 2
H25B H 0.403579 0.524117 0.936812 0.054 Uiso 0.324(3) 1 calc R . P A 2
C26A C 0.3280(2) 0.5292(9) 0.87342(18) 0.044(2) Uani 0.324(3) 1 d G U P A 2
H26A H 0.299841 0.625622 0.857192 0.053 Uiso 0.324(3) 1 calc R . P A 2
H26B H 0.305132 0.428069 0.891410 0.053 Uiso 0.324(3) 1 calc R . P A 2
C27A C 0.13565(14) 0.7060(5) 0.61037(16) 0.0446(15) Uani 0.324(3) 1 d G U P A 2
H27A H 0.099817 0.679315 0.633617 0.054 Uiso 0.324(3) 1 calc R . P A 2
C28A C 0.12079(16) 0.8271(5) 0.55130(18) 0.0453(16) Uani 0.324(3) 1 d G U P A 2
C29A C 0.06429(17) 0.8531(6) 0.5230(2) 0.0473(18) Uani 0.324(3) 1 d G U P A 2
H29A H 0.030404 0.824026 0.544835 0.057 Uiso 0.324(3) 1 calc R . P A 2
C30A C 0.0598(2) 0.9215(6) 0.4630(2) 0.0499(19) Uani 0.324(3) 1 d G U P A 2
H30A H 0.021783 0.935298 0.441357 0.060 Uiso 0.324(3) 1 calc R . P A 2
C31A C 0.1101(2) 0.9741(6) 0.4305(2) 0.0508(19) Uani 0.324(3) 1 d G U P A 2
H31A H 0.105087 1.026135 0.388752 0.061 Uiso 0.324(3) 1 calc R . P A 2
C32A C 0.1658(2) 0.9499(5) 0.4596(2) 0.0488(18) Uani 0.324(3) 1 d G U P A 2
H32A H 0.199643 0.983614 0.438324 0.059 Uiso 0.324(3) 1 calc R . P A 2
C33A C 0.17132(17) 0.8749(4) 0.52066(18) 0.0462(16) Uani 0.324(3) 1 d G U P A 2
C34A C 0.22708(15) 0.7953(5) 0.55146(17) 0.0455(15) Uani 0.324(3) 1 d G U P A 2
H34A H 0.262246 0.837270 0.529548 0.055 Uiso 0.324(3) 1 calc R . P A 2
C35A C 0.23185(16) 0.8487(4) 0.62217(18) 0.0466(16) Uani 0.324(3) 1 d G U P A 2
C36A C 0.28043(19) 0.9251(5) 0.6555(2) 0.0496(18) Uani 0.324(3) 1 d G U P A 2
H36A H 0.314072 0.960109 0.634182 0.060 Uiso 0.324(3) 1 calc R . P A 2
C37A C 0.2788(2) 0.9496(6) 0.7219(2) 0.0507(19) Uani 0.324(3) 1 d G U P A 2
H37A H 0.311980 0.999082 0.746493 0.061 Uiso 0.324(3) 1 calc R . P A 2
C38A C 0.2294(2) 0.9022(6) 0.75104(19) 0.0499(19) Uani 0.324(3) 1 d G U P A 2
H38A H 0.228648 0.920177 0.795993 0.060 Uiso 0.324(3) 1 calc R . P A 2
C39A C 0.18074(19) 0.8292(6) 0.71726(17) 0.0479(18) Uani 0.324(3) 1 d G U P A 2
H39A H 0.146727 0.797384 0.738485 0.058 Uiso 0.324(3) 1 calc R . P A 2
C40A C 0.18191(16) 0.8030(5) 0.65274(17) 0.0461(16) Uani 0.324(3) 1 d G U P A 2
S1A S 0.17409(18) 0.3443(5) 0.65606(18) 0.056(3) Uani 0.324(3) 1 d G U P A 2
S2A S 0.29858(14) 0.5155(6) 0.57018(18) 0.0257(12) Uani 0.324(3) 1 d G U P A 2
N1A N 0.14402(18) 0.4296(5) 0.47121(17) 0.0321(17) Uani 0.324(3) 1 d G U P A 2
N2A N 0.32348(19) 0.4464(7) 0.75754(19) 0.043(2) Uani 0.324(3) 1 d G U P A 2
N3A N -0.0007(3) 0.3887(10) 0.2436(2) 0.039(2) Uani 0.324(3) 1 d G U P A 2
O1A O 0.07879(18) 0.3329(6) 0.5452(2) 0.034(3) Uani 0.324(3) 1 d G U P A 2
O2A O 0.23336(19) 0.5228(7) 0.43311(16) 0.033(3) Uani 0.324(3) 1 d G U P A 2
O3A O 0.2355(2) 0.3332(7) 0.79360(18) 0.044(3) Uani 0.324(3) 1 d G U P A 2
O4A O 0.38964(15) 0.5492(8) 0.6870(2) 0.043(3) Uani 0.324(3) 1 d G U P A 2
O5A O -0.0535(3) 0.3929(11) 0.2467(3) 0.049(3) Uani 0.324(3) 1 d G U P A 2
O6A O 0.0230(3) 0.3808(11) 0.1928(2) 0.045(3) Uani 0.324(3) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.517(5) . ?
C1 C4 1.336(5) . ?
C1 S1 1.652(4) . ?
C2 N1 1.403(5) . ?
C2 O1 1.197(4) . ?
C3 C4 1.497(6) . ?
C3 N1 1.397(5) . ?
C3 O2 1.201(4) . ?
C4 S2 1.661(4) . ?
C5 C6 1.516(5) . ?
C5 C8 1.328(5) . ?
C5 S1 1.735(4) . ?
C6 N2 1.390(4) . ?
C6 O3 1.195(4) . ?
C7 C8 1.497(5) . ?
C7 N2 1.390(4) . ?
C7 O4 1.213(4) . ?
C8 S2 1.748(4) . ?
C9 C10 1.383(5) . ?
C9 C14 1.377(5) . ?
C9 N1 1.434(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(5) . ?
C12 C13 1.372(5) . ?
C12 N3 1.472(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(5) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.508(5) . ?
C15 C26 1.537(5) . ?
C15 N2 1.490(4) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.521(5) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.517(6) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.533(5) . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.543(7) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.522(7) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.489(5) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.515(5) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.515(5) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.506(5) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.507(5) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.222(5) . ?
N3 O6 1.216(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(6) . ?
C27 C40 1.409(6) . ?
C28 C29 1.433(6) . ?
C28 C33 1.427(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.337(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.333(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.447(6) . ?
C33 C34 1.385(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(6) . ?
C35 C36 1.437(6) . ?
C35 C40 1.431(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.319(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.360(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.453(6) . ?
C1A C2A 1.6129 . ?
C1A C4A 1.5105 . ?
C1A C27A 1.7171 . ?
C1A S1A 1.9240 . ?
C2A N1A 1.3979 . ?
C2A O1A 1.2021 . ?
C3A C4A 1.6537 . ?
C3A N1A 1.4116 . ?
C3A O2A 1.1927 . ?
C4A C34A 1.7109 . ?
C4A S2A 1.8420 . ?
C5A C6A 1.4692 . ?
C5A C8A 1.3465 . ?
C5A S1A 1.7323 . ?
C6A N2A 1.3924 . ?
C6A O3A 1.2224 . ?
C7A C8A 1.4757 . ?
C7A N2A 1.3949 . ?
C7A O4A 1.1946 . ?
C8A S2A 1.7415 . ?
C9A C10A 1.3964 . ?
C9A C14A 1.3997 . ?
C9A N1A 1.4125 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3742 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.4002 . ?
C12A C13A 1.3805 . ?
C12A N3A 1.4500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3646 . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.5420 . ?
C15A C26A 1.5452 . ?
C15A N2A 1.4566 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.5401 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.5487 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.5323 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.5355 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.5632 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.5471 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.5630 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.5290 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.5397 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.5418 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.5313 . ?
C27A C40A 1.4970 . ?
C28A C29A 1.3854 . ?
C28A C33A 1.4025 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3454 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.4270 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3722 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3846 . ?
C33A C34A 1.4931 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.5234 . ?
C35A C36A 1.3759 . ?
C35A C40A 1.3866 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.4026 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3637 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.3716 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.3642 . ?
N3A O5A 1.2076 . ?
N3A O6A 1.2283 . ?

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
C2 C1 S1 118.8(3) . . ?
C4 C1 C2 108.0(3) . . ?
C4 C1 S1 133.0(3) . . ?
N1 C2 C1 104.9(3) . . ?
O1 C2 C1 126.5(4) . . ?
O1 C2 N1 127.4(4) . . ?
N1 C3 C4 105.1(3) . . ?
O2 C3 C4 126.2(4) . . ?
O2 C3 N1 127.3(4) . . ?
C1 C4 C3 109.7(3) . . ?
C1 C4 S2 129.8(3) . . ?
C3 C4 S2 120.5(3) . . ?
C6 C5 S1 121.0(3) . . ?
C8 C5 C6 108.7(3) . . ?
C8 C5 S1 130.3(3) . . ?
N2 C6 C5 105.7(3) . . ?
O3 C6 C5 126.5(3) . . ?
O3 C6 N2 127.8(4) . . ?
N2 C7 C8 106.9(3) . . ?
O4 C7 C8 127.1(3) . . ?
O4 C7 N2 125.9(3) . . ?
C5 C8 C7 108.2(3) . . ?
C5 C8 S2 128.0(3) . . ?
C7 C8 S2 123.7(3) . . ?
C10 C9 N1 120.6(3) . . ?
C14 C9 C10 119.4(4) . . ?
C14 C9 N1 120.0(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 N3 119.5(4) . . ?
C13 C12 N3 119.7(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C26 112.4(3) . . ?
C26 C15 H15 107.2 . . ?
N2 C15 H15 107.2 . . ?
N2 C15 C16 110.6(3) . . ?
N2 C15 C26 111.8(3) . . ?
C15 C16 H16C 108.5 . . ?
C15 C16 H16D 108.5 . . ?
C15 C16 C17 115.1(3) . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.5 . . ?
C17 C16 H16D 108.5 . . ?
C16 C17 H17C 108.4 . . ?
C16 C17 H17D 108.4 . . ?
H17C C17 H17D 107.4 . . ?
C18 C17 C16 115.6(3) . . ?
C18 C17 H17C 108.4 . . ?
C18 C17 H17D 108.4 . . ?
C17 C18 H18C 108.4 . . ?
C17 C18 H18D 108.4 . . ?
C17 C18 C19 115.5(3) . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.4 . . ?
C19 C18 H18D 108.4 . . ?
C18 C19 H19C 108.7 . . ?
C18 C19 H19D 108.7 . . ?
C18 C19 C20 114.3(4) . . ?
H19C C19 H19D 107.6 . . ?
C20 C19 H19C 108.7 . . ?
C20 C19 H19D 108.7 . . ?
C19 C20 H20C 108.9 . . ?
C19 C20 H20D 108.9 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 C19 113.3(3) . . ?
C21 C20 H20C 108.9 . . ?
C21 C20 H20D 108.9 . . ?
C20 C21 H21C 108.8 . . ?
C20 C21 H21D 108.8 . . ?
H21C C21 H21D 107.7 . . ?
C22 C21 C20 113.6(4) . . ?
C22 C21 H21C 108.8 . . ?
C22 C21 H21D 108.8 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
C21 C22 C23 115.8(4) . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.4 . . ?
C22 C23 H23D 108.4 . . ?
H23C C23 H23D 107.5 . . ?
C24 C23 C22 115.5(3) . . ?
C24 C23 H23C 108.4 . . ?
C24 C23 H23D 108.4 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 C23 114.7(3) . . ?
C25 C24 H24C 108.6 . . ?
C25 C24 H24D 108.6 . . ?
C24 C25 H25C 108.7 . . ?
C24 C25 H25D 108.7 . . ?
C24 C25 C26 114.3(3) . . ?
H25C C25 H25D 107.6 . . ?
C26 C25 H25C 108.7 . . ?
C26 C25 H25D 108.7 . . ?
C15 C26 H26C 109.3 . . ?
C15 C26 H26D 109.3 . . ?
C25 C26 C15 111.8(3) . . ?
C25 C26 H26C 109.3 . . ?
C25 C26 H26D 109.3 . . ?
H26C C26 H26D 107.9 . . ?
C2 N1 C9 123.7(3) . . ?
C3 N1 C2 111.1(3) . . ?
C3 N1 C9 125.2(3) . . ?
C6 N2 C15 126.1(3) . . ?
C7 N2 C6 110.4(3) . . ?
C7 N2 C15 123.4(3) . . ?
O5 N3 C12 118.5(4) . . ?
O6 N3 C12 118.5(4) . . ?
O6 N3 O5 123.0(4) . . ?
C1 S1 C5 98.08(19) . . ?
C4 S2 C8 99.10(19) . . ?
C28 C27 H27 119.1 . . ?
C28 C27 C40 121.7(4) . . ?
C40 C27 H27 119.1 . . ?
C27 C28 C29 122.2(4) . . ?
C27 C28 C33 120.1(4) . . ?
C33 C28 C29 117.5(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(6) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(6) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.3(6) . . ?
C33 C32 H32 118.9 . . ?
C28 C33 C32 116.9(5) . . ?
C34 C33 C28 117.7(4) . . ?
C34 C33 C32 125.4(5) . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.2(4) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 123.1(4) . . ?
C34 C35 C40 119.4(4) . . ?
C40 C35 C36 117.4(4) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.7(5) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 118.9 . . ?
C36 C37 C38 122.2(5) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(5) . . ?
C40 C39 H39 119.6 . . ?
C27 C40 C35 117.7(4) . . ?
C27 C40 C39 124.4(4) . . ?
C35 C40 C39 117.9(4) . . ?
C2A C1A C27A 117.6 . . ?
C2A C1A S1A 101.6 . . ?
C4A C1A C2A 104.9 . . ?
C4A C1A C27A 107.7 . . ?
C4A C1A S1A 120.2 . . ?
C27A C1A S1A 105.5 . . ?
N1A C2A C1A 106.8 . . ?
O1A C2A C1A 119.2 . . ?
O1A C2A N1A 127.5 . . ?
N1A C3A C4A 106.8 . . ?
O2A C3A C4A 120.4 . . ?
O2A C3A N1A 127.7 . . ?
C1A C4A C3A 103.0 . . ?
C1A C4A C34A 108.7 . . ?
C1A C4A S2A 130.3 . . ?
C3A C4A C34A 113.3 . . ?
C3A C4A S2A 107.1 . . ?
C34A C4A S2A 94.5 . . ?
C6A C5A S1A 119.6 . . ?
C8A C5A C6A 109.0 . . ?
C8A C5A S1A 131.4 . . ?
N2A C6A C5A 106.5 . . ?
O3A C6A C5A 126.5 . . ?
O3A C6A N2A 127.0 . . ?
N2A C7A C8A 106.8 . . ?
O4A C7A C8A 127.1 . . ?
O4A C7A N2A 126.2 . . ?
C5A C8A C7A 107.9 . . ?
C5A C8A S2A 133.2 . . ?
C7A C8A S2A 118.7 . . ?
C10A C9A C14A 121.2 . . ?
C10A C9A N1A 118.7 . . ?
C14A C9A N1A 120.1 . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A C9A 119.4 . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A H11A 121.0 . . ?
C10A C11A C12A 117.9 . . ?
C12A C11A H11A 121.0 . . ?
C11A C12A N3A 117.9 . . ?
C13A C12A C11A 123.3 . . ?
C13A C12A N3A 118.8 . . ?
C12A C13A H13A 120.8 . . ?
C14A C13A C12A 118.4 . . ?
C14A C13A H13A 120.8 . . ?
C9A C14A H14A 120.1 . . ?
C13A C14A C9A 119.8 . . ?
C13A C14A H14A 120.1 . . ?
C16A C15A H15A 107.6 . . ?
C16A C15A C26A 111.5 . . ?
C26A C15A H15A 107.6 . . ?
N2A C15A H15A 107.6 . . ?
N2A C15A C16A 110.2 . . ?
N2A C15A C26A 112.0 . . ?
C15A C16A H16A 108.7 . . ?
C15A C16A H16B 108.7 . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A C15A 114.4 . . ?
C17A C16A H16A 108.7 . . ?
C17A C16A H16B 108.7 . . ?
C16A C17A H17A 108.7 . . ?
C16A C17A H17B 108.7 . . ?
C16A C17A C18A 114.0 . . ?
H17A C17A H17B 107.6 . . ?
C18A C17A H17A 108.7 . . ?
C18A C17A H17B 108.7 . . ?
C17A C18A H18A 108.8 . . ?
C17A C18A H18B 108.8 . . ?
H18A C18A H18B 107.7 . . ?
C19A C18A C17A 113.9 . . ?
C19A C18A H18A 108.8 . . ?
C19A C18A H18B 108.8 . . ?
C18A C19A H19A 109.3 . . ?
C18A C19A H19B 109.3 . . ?
C18A C19A C20A 111.8 . . ?
H19A C19A H19B 107.9 . . ?
C20A C19A H19A 109.3 . . ?
C20A C19A H19B 109.3 . . ?
C19A C20A H20A 108.6 . . ?
C19A C20A H20B 108.6 . . ?
C19A C20A C21A 114.7 . . ?
H20A C20A H20B 107.6 . . ?
C21A C20A H20A 108.6 . . ?
C21A C20A H20B 108.6 . . ?
C20A C21A H21A 109.4 . . ?
C20A C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
C22A C21A C20A 111.1 . . ?
C22A C21A H21A 109.4 . . ?
C22A C21A H21B 109.4 . . ?
C21A C22A H22A 108.7 . . ?
C21A C22A H22B 108.7 . . ?
C21A C22A C23A 114.4 . . ?
H22A C22A H22B 107.6 . . ?
C23A C22A H22A 108.7 . . ?
C23A C22A H22B 108.7 . . ?
C22A C23A H23A 109.0 . . ?
C22A C23A H23B 109.0 . . ?
H23A C23A H23B 107.8 . . ?
C24A C23A C22A 112.9 . . ?
C24A C23A H23A 109.0 . . ?
C24A C23A H23B 109.0 . . ?
C23A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C23A C24A C25A 113.8 . . ?
H24A C24A H24B 107.7 . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 109.1 . . ?
C24A C25A H25B 109.1 . . ?
C24A C25A C26A 112.4 . . ?
H25A C25A H25B 107.9 . . ?
C26A C25A H25A 109.1 . . ?
C26A C25A H25B 109.1 . . ?
C15A C26A H26A 109.2 . . ?
C15A C26A H26B 109.2 . . ?
C25A C26A C15A 111.9 . . ?
C25A C26A H26A 109.2 . . ?
C25A C26A H26B 109.2 . . ?
H26A C26A H26B 107.9 . . ?
C1A C27A H27A 111.4 . . ?
C28A C27A C1A 106.5 . . ?
C28A C27A H27A 111.4 . . ?
C40A C27A C1A 107.8 . . ?
C40A C27A H27A 111.4 . . ?
C40A C27A C28A 107.9 . . ?
C29A C28A C27A 124.1 . . ?
C29A C28A C33A 122.5 . . ?
C33A C28A C27A 111.9 . . ?
C28A C29A H29A 121.7 . . ?
C30A C29A C28A 116.6 . . ?
C30A C29A H29A 121.7 . . ?
C29A C30A H30A 118.8 . . ?
C29A C30A C31A 122.5 . . ?
C31A C30A H30A 118.8 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2 . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A H32A 120.9 . . ?
C31A C32A C33A 118.1 . . ?
C33A C32A H32A 120.9 . . ?
C28A C33A C34A 114.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A C34A 124.2 . . ?
C4A C34A H34A 111.6 . . ?
C33A C34A C4A 107.1 . . ?
C33A C34A H34A 111.6 . . ?
C33A C34A C35A 108.3 . . ?
C35A C34A C4A 106.4 . . ?
C35A C34A H34A 111.6 . . ?
C36A C35A C34A 125.9 . . ?
C36A C35A C40A 121.2 . . ?
C40A C35A C34A 112.8 . . ?
C35A C36A H36A 121.0 . . ?
C35A C36A C37A 118.0 . . ?
C37A C36A H36A 121.0 . . ?
C36A C37A H37A 120.1 . . ?
C38A C37A C36A 119.8 . . ?
C38A C37A H37A 120.1 . . ?
C37A C38A H38A 119.1 . . ?
C37A C38A C39A 121.8 . . ?
C39A C38A H38A 119.1 . . ?
C38A C39A H39A 120.5 . . ?
C40A C39A C38A 119.0 . . ?
C40A C39A H39A 120.5 . . ?
C35A C40A C27A 113.8 . . ?
C39A C40A C27A 125.7 . . ?
C39A C40A C35A 120.2 . . ?
C5A S1A C1A 97.5 . . ?
C8A S2A C4A 96.2 . . ?
C2A N1A C3A 110.1 . . ?
C2A N1A C9A 125.1 . . ?
C3A N1A C9A 124.8 . . ?
C6A N2A C7A 109.8 . . ?
C6A N2A C15A 126.1 . . ?
C7A N2A C15A 124.1 . . ?
O5A N3A C12A 118.7 . . ?
O5A N3A O6A 123.6 . . ?
O6A N3A C12A 117.7 . . ?

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
C1 C2 N1 C3 -11.3(4) . . . . ?
C1 C2 N1 C9 169.0(3) . . . . ?
C1 C4 S2 C8 -12.7(4) . . . . ?
C2 C1 C4 C3 -0.9(4) . . . . ?
C2 C1 C4 S2 179.3(4) . . . . ?
C2 C1 S1 C5 -169.0(3) . . . . ?
C3 C4 S2 C8 167.5(4) . . . . ?
C4 C1 C2 N1 7.3(4) . . . . ?
C4 C1 C2 O1 175.1(4) . . . . ?
C4 C1 S1 C5 5.7(4) . . . . ?
C4 C3 N1 C2 10.8(4) . . . . ?
C4 C3 N1 C9 -169.5(3) . . . . ?
C5 C6 N2 C7 -0.6(4) . . . . ?
C5 C6 N2 C15 -179.5(3) . . . . ?
C5 C8 S2 C4 13.5(4) . . . . ?
C6 C5 C8 C7 -1.9(4) . . . . ?
C6 C5 C8 S2 174.1(3) . . . . ?
C6 C5 S1 C1 175.4(3) . . . . ?
C7 C8 S2 C4 -171.1(3) . . . . ?
C8 C5 C6 N2 1.6(4) . . . . ?
C8 C5 C6 O3 -178.8(4) . . . . ?
C8 C5 S1 C1 -4.4(4) . . . . ?
C8 C7 N2 C6 -0.5(4) . . . . ?
C8 C7 N2 C15 178.4(3) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C9 C14 C13 0.6(6) . . . . ?
C10 C9 N1 C2 35.2(5) . . . . ?
C10 C9 N1 C3 -144.4(4) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C10 C11 C12 N3 -177.8(3) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C11 C12 N3 O5 -14.0(6) . . . . ?
C11 C12 N3 O6 165.2(4) . . . . ?
C12 C13 C14 C9 -0.8(6) . . . . ?
C13 C12 N3 O5 167.8(4) . . . . ?
C13 C12 N3 O6 -13.0(6) . . . . ?
C14 C9 C10 C11 0.2(5) . . . . ?
C14 C9 N1 C2 -146.2(4) . . . . ?
C14 C9 N1 C3 34.2(5) . . . . ?
C15 C16 C17 C18 60.7(4) . . . . ?
C16 C15 C26 C25 78.7(4) . . . . ?
C16 C15 N2 C6 83.1(4) . . . . ?
C16 C15 N2 C7 -95.7(4) . . . . ?
C16 C17 C18 C19 61.7(5) . . . . ?
C17 C18 C19 C20 -158.7(4) . . . . ?
C18 C19 C20 C21 74.5(4) . . . . ?
C19 C20 C21 C22 75.1(4) . . . . ?
C20 C21 C22 C23 -159.3(4) . . . . ?
C21 C22 C23 C24 62.4(5) . . . . ?
C22 C23 C24 C25 62.3(5) . . . . ?
C23 C24 C25 C26 -160.8(3) . . . . ?
C24 C25 C26 C15 73.7(4) . . . . ?
C26 C15 C16 C17 -160.3(3) . . . . ?
C26 C15 N2 C6 -43.0(5) . . . . ?
C26 C15 N2 C7 138.2(3) . . . . ?
N1 C3 C4 C1 -5.9(4) . . . . ?
N1 C3 C4 S2 174.0(3) . . . . ?
N1 C9 C10 C11 178.8(3) . . . . ?
N1 C9 C14 C13 -178.0(3) . . . . ?
N2 C7 C8 C5 1.5(4) . . . . ?
N2 C7 C8 S2 -174.7(3) . . . . ?
N2 C15 C16 C17 73.9(4) . . . . ?
N2 C15 C26 C25 -156.2(3) . . . . ?
N3 C12 C13 C14 178.5(4) . . . . ?
O1 C2 N1 C3 -178.9(4) . . . . ?
O1 C2 N1 C9 1.4(6) . . . . ?
O2 C3 C4 C1 -173.3(4) . . . . ?
O2 C3 C4 S2 6.5(6) . . . . ?
O2 C3 N1 C2 178.1(4) . . . . ?
O2 C3 N1 C9 -2.2(7) . . . . ?
O3 C6 N2 C7 179.8(4) . . . . ?
O3 C6 N2 C15 1.0(6) . . . . ?
O4 C7 C8 C5 -177.7(4) . . . . ?
O4 C7 C8 S2 6.1(6) . . . . ?
O4 C7 N2 C6 178.8(4) . . . . ?
O4 C7 N2 C15 -2.3(6) . . . . ?
S1 C1 C2 N1 -176.7(3) . . . . ?
S1 C1 C2 O1 -9.0(6) . . . . ?
S1 C1 C4 C3 -176.1(4) . . . . ?
S1 C1 C4 S2 4.1(6) . . . . ?
S1 C5 C6 N2 -178.1(3) . . . . ?
S1 C5 C6 O3 1.4(6) . . . . ?
S1 C5 C8 C7 177.8(3) . . . . ?
S1 C5 C8 S2 -6.2(6) . . . . ?
C27 C28 C29 C30 176.8(5) . . . . ?
C27 C28 C33 C32 -177.7(4) . . . . ?
C27 C28 C33 C34 0.3(6) . . . . ?
C28 C27 C40 C35 4.7(6) . . . . ?
C28 C27 C40 C39 -178.0(4) . . . . ?
C28 C29 C30 C31 1.3(8) . . . . ?
C28 C33 C34 C35 1.7(7) . . . . ?
C29 C28 C33 C32 -2.7(6) . . . . ?
C29 C28 C33 C34 175.3(4) . . . . ?
C29 C30 C31 C32 -3.7(9) . . . . ?
C30 C31 C32 C33 2.8(8) . . . . ?
C31 C32 C33 C28 0.5(7) . . . . ?
C31 C32 C33 C34 -177.4(5) . . . . ?
C32 C33 C34 C35 179.6(4) . . . . ?
C33 C28 C29 C30 2.0(7) . . . . ?
C33 C34 C35 C36 177.9(4) . . . . ?
C33 C34 C35 C40 -0.5(7) . . . . ?
C34 C35 C36 C37 176.6(5) . . . . ?
C34 C35 C40 C27 -2.6(6) . . . . ?
C34 C35 C40 C39 179.9(4) . . . . ?
C35 C36 C37 C38 2.9(8) . . . . ?
C36 C35 C40 C27 178.9(4) . . . . ?
C36 C35 C40 C39 1.4(6) . . . . ?
C36 C37 C38 C39 2.9(7) . . . . ?
C37 C38 C39 C40 -6.4(6) . . . . ?
C38 C39 C40 C27 -173.1(4) . . . . ?
C38 C39 C40 C35 4.2(6) . . . . ?
C40 C27 C28 C29 -178.3(4) . . . . ?
C40 C27 C28 C33 -3.6(7) . . . . ?
C40 C35 C36 C37 -5.0(7) . . . . ?
C1A C2A N1A C3A 30.7 . . . . ?
C1A C2A N1A C9A -152.1 . . . . ?
C1A C4A C34A C33A -57.9 . . . . ?
C1A C4A C34A C35A 57.7 . . . . ?
C1A C4A S2A C8A -17.3 . . . . ?
C1A C27A C28A C29A 104.6 . . . . ?
C1A C27A C28A C33A -62.0 . . . . ?
C1A C27A C40A C35A 59.4 . . . . ?
C1A C27A C40A C39A -113.3 . . . . ?
C2A C1A C4A C3A 5.3 . . . . ?
C2A C1A C4A C34A 125.7 . . . . ?
C2A C1A C4A S2A -121.0 . . . . ?
C2A C1A C27A C28A -59.8 . . . . ?
C2A C1A C27A C40A -175.5 . . . . ?
C3A C4A C34A C33A 55.9 . . . . ?
C3A C4A C34A C35A 171.5 . . . . ?
C3A C4A S2A C8A -142.1 . . . . ?
C4A C1A C2A N1A -21.4 . . . . ?
C4A C1A C2A O1A -175.1 . . . . ?
C4A C1A C27A C28A 58.3 . . . . ?
C4A C1A C27A C40A -57.3 . . . . ?
C4A C3A N1A C2A -27.0 . . . . ?
C4A C3A N1A C9A 155.8 . . . . ?
C4A C34A C35A C36A 114.5 . . . . ?
C4A C34A C35A C40A -62.1 . . . . ?
C5A C6A N2A C7A -1.1 . . . . ?
C5A C6A N2A C15A -179.3 . . . . ?
C5A C8A S2A C4A 22.1 . . . . ?
C6A C5A C8A C7A -1.6 . . . . ?
C6A C5A C8A S2A -177.0 . . . . ?
C6A C5A S1A C1A 150.9 . . . . ?
C7A C8A S2A C4A -152.9 . . . . ?
C8A C5A C6A N2A 1.7 . . . . ?
C8A C5A C6A O3A -177.4 . . . . ?
C8A C5A S1A C1A -29.7 . . . . ?
C8A C7A N2A C6A 0.1 . . . . ?
C8A C7A N2A C15A 178.3 . . . . ?
C9A C10A C11A C12A -1.2 . . . . ?
C10A C9A C14A C13A 1.0 . . . . ?
C10A C9A N1A C2A 33.9 . . . . ?
C10A C9A N1A C3A -149.3 . . . . ?
C10A C11A C12A C13A 0.4 . . . . ?
C10A C11A C12A N3A -178.2 . . . . ?
C11A C12A C13A C14A 1.1 . . . . ?
C11A C12A N3A O5A -12.1 . . . . ?
C11A C12A N3A O6A 166.9 . . . . ?
C12A C13A C14A C9A -1.8 . . . . ?
C13A C12A N3A O5A 169.3 . . . . ?
C13A C12A N3A O6A -11.8 . . . . ?
C14A C9A C10A C11A 0.6 . . . . ?
C14A C9A N1A C2A -145.7 . . . . ?
C14A C9A N1A C3A 31.1 . . . . ?
C15A C16A C17A C18A 60.0 . . . . ?
C16A C15A C26A C25A 79.3 . . . . ?
C16A C15A N2A C6A 82.8 . . . . ?
C16A C15A N2A C7A -95.2 . . . . ?
C16A C17A C18A C19A 63.5 . . . . ?
C17A C18A C19A C20A -161.9 . . . . ?
C18A C19A C20A C21A 73.2 . . . . ?
C19A C20A C21A C22A 73.2 . . . . ?
C20A C21A C22A C23A -160.1 . . . . ?
C21A C22A C23A C24A 66.3 . . . . ?
C22A C23A C24A C25A 59.9 . . . . ?
C23A C24A C25A C26A -162.1 . . . . ?
C24A C25A C26A C15A 74.0 . . . . ?
C26A C15A C16A C17A -160.6 . . . . ?
C26A C15A N2A C6A -41.9 . . . . ?
C26A C15A N2A C7A 140.1 . . . . ?
C27A C1A C2A N1A 98.2 . . . . ?
C27A C1A C2A O1A -55.5 . . . . ?
C27A C1A C4A C3A -120.7 . . . . ?
C27A C1A C4A C34A -0.3 . . . . ?
C27A C1A C4A S2A 113.0 . . . . ?
C27A C28A C29A C30A -163.0 . . . . ?
C27A C28A C33A C32A 166.3 . . . . ?
C27A C28A C33A C34A 1.0 . . . . ?
C28A C27A C40A C35A -55.3 . . . . ?
C28A C27A C40A C39A 132.0 . . . . ?
C28A C29A C30A C31A -3.1 . . . . ?
C28A C33A C34A C4A 60.3 . . . . ?
C28A C33A C34A C35A -54.0 . . . . ?
C29A C28A C33A C32A -0.5 . . . . ?
C29A C28A C33A C34A -165.8 . . . . ?
C29A C30A C31A C32A 2.3 . . . . ?
C30A C31A C32A C33A -0.4 . . . . ?
C31A C32A C33A C28A -0.4 . . . . ?
C31A C32A C33A C34A 163.4 . . . . ?
C32A C33A C34A C4A -104.3 . . . . ?
C32A C33A C34A C35A 141.3 . . . . ?
C33A C28A C29A C30A 2.2 . . . . ?
C33A C34A C35A C36A -130.6 . . . . ?
C33A C34A C35A C40A 52.7 . . . . ?
C34A C4A S2A C8A 101.9 . . . . ?
C34A C35A C36A C37A -174.2 . . . . ?
C34A C35A C40A C27A 2.1 . . . . ?
C34A C35A C40A C39A 175.2 . . . . ?
C35A C36A C37A C38A -1.6 . . . . ?
C36A C35A C40A C27A -174.7 . . . . ?
C36A C35A C40A C39A -1.6 . . . . ?
C36A C37A C38A C39A 0.4 . . . . ?
C37A C38A C39A C40A 0.2 . . . . ?
C38A C39A C40A C27A 172.7 . . . . ?
C38A C39A C40A C35A 0.4 . . . . ?
C40A C27A C28A C29A -139.9 . . . . ?
C40A C27A C28A C33A 53.6 . . . . ?
C40A C35A C36A C37A 2.2 . . . . ?
S1A C1A C2A N1A -147.3 . . . . ?
S1A C1A C2A O1A 59.0 . . . . ?
S1A C1A C4A C3A 118.6 . . . . ?
S1A C1A C4A C34A -121.0 . . . . ?
S1A C1A C4A S2A -7.7 . . . . ?
S1A C1A C27A C28A -172.1 . . . . ?
S1A C1A C27A C40A 72.2 . . . . ?
S1A C5A C6A N2A -178.8 . . . . ?
S1A C5A C6A O3A 2.1 . . . . ?
S1A C5A C8A C7A 179.0 . . . . ?
S1A C5A C8A S2A 3.6 . . . . ?
S2A C4A C34A C33A 166.7 . . . . ?
S2A C4A C34A C35A -77.6 . . . . ?
N1A C3A C4A C1A 11.8 . . . . ?
N1A C3A C4A C34A -105.4 . . . . ?
N1A C3A C4A S2A 151.8 . . . . ?
N1A C9A C10A C11A -179.0 . . . . ?
N1A C9A C14A C13A -179.4 . . . . ?
N2A C7A C8A C5A 1.0 . . . . ?
N2A C7A C8A S2A 177.2 . . . . ?
N2A C15A C16A C17A 74.4 . . . . ?
N2A C15A C26A C25A -156.7 . . . . ?
N3A C12A C13A C14A 179.7 . . . . ?
O1A C2A N1A C3A -178.5 . . . . ?
O1A C2A N1A C9A -1.3 . . . . ?
O2A C3A C4A C1A 168.3 . . . . ?
O2A C3A C4A C34A 51.1 . . . . ?
O2A C3A C4A S2A -51.7 . . . . ?
O2A C3A N1A C2A 178.7 . . . . ?
O2A C3A N1A C9A 1.6 . . . . ?
O3A C6A N2A C7A 178.1 . . . . ?
O3A C6A N2A C15A -0.1 . . . . ?
O4A C7A C8A C5A -178.2 . . . . ?
O4A C7A C8A S2A -2.0 . . . . ?
O4A C7A N2A C6A 179.3 . . . . ?
O4A C7A N2A C15A -2.5 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_51h_16db131_dabna_51h50wb_0smono
_database_code_depnum_ccdc_archive 'CCDC 2006416'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.21(C26 H27 N3 O6 S2), 0.21(C14 H10), 0.79(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5758(12)
_cell_length_b                   7.3869(4)
_cell_length_c                   20.7342(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.295(4)
_cell_angle_gamma                90
_cell_volume                     3443.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3307
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1456
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25822
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.812
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3045
_reflns_number_total             6053
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=Uiso(C6)=Uiso(C7)=Uiso(C8)=
 Uiso(C9)=Uiso(C10)=Uiso(C11)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=Uiso(C16)=
 Uiso(C17)=Uiso(C18)=Uiso(C19)=Uiso(C20)=Uiso(C21)=Uiso(C22)=Uiso(C23)=
 Uiso(C24)=Uiso(C25)=Uiso(C26)=Uiso(N1)=Uiso(N2)=Uiso(N3)=Uiso(O1)=Uiso(O2)=
 Uiso(O3)=Uiso(O4)=Uiso(O5)=Uiso(O6)=Uiso(S1)=Uiso(S2)=Uiso(C27)=Uiso(C28)=
 Uiso(C29)=Uiso(C30)=Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=
 Uiso(C36)=Uiso(C37)=Uiso(C38)=Uiso(C39)=Uiso(C40)=FVAR(2)
3.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
3.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1794(4) 0.4041(8) 0.5733(4) 0.0440(13) Uiso 0.212(3) 1 d . . P A 1
C2 C 0.1257(4) 0.3942(9) 0.5263(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C3 C 0.2053(4) 0.4825(11) 0.4714(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C4 C 0.2257(4) 0.4559(9) 0.5419(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C5 C 0.2452(4) 0.4067(9) 0.6821(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C6 C 0.2640(4) 0.3922(11) 0.7540(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C7 C 0.3426(4) 0.4909(11) 0.7017(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C8 C 0.2914(4) 0.4606(10) 0.6520(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C9 C 0.1077(4) 0.4275(10) 0.4048(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C10 C 0.0479(4) 0.4665(11) 0.4039(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H10 H 0.031368 0.499594 0.442719 0.053 Uiso 0.212(3) 1 calc R . P A 1
C11 C 0.0124(4) 0.4571(12) 0.3462(5) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H11 H -0.028968 0.482625 0.344869 0.053 Uiso 0.212(3) 1 calc R . P A 1
C12 C 0.0378(5) 0.4101(13) 0.2903(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C13 C 0.0969(5) 0.3712(15) 0.2904(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H13 H 0.113340 0.339216 0.251394 0.053 Uiso 0.212(3) 1 calc R . P A 1
C14 C 0.1323(4) 0.3792(14) 0.3482(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H14 H 0.173524 0.351700 0.349401 0.053 Uiso 0.212(3) 1 calc R . P A 1
C15 C 0.3605(5) 0.4519(12) 0.8242(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H15 H 0.394143 0.536207 0.818147 0.053 Uiso 0.212(3) 1 calc R . P A 1
C16 C 0.3872(5) 0.2686(13) 0.8407(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H16C H 0.355274 0.176460 0.834832 0.053 Uiso 0.212(3) 1 calc R . P A 1
H16D H 0.402462 0.268222 0.886988 0.053 Uiso 0.212(3) 1 calc R . P A 1
C17 C 0.4377(5) 0.2129(15) 0.8003(5) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H17C H 0.450346 0.088450 0.812773 0.053 Uiso 0.212(3) 1 calc R . P A 1
H17D H 0.422074 0.209964 0.754097 0.053 Uiso 0.212(3) 1 calc R . P A 1
C18 C 0.4918(5) 0.3346(19) 0.8072(5) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H18C H 0.479395 0.458192 0.793234 0.053 Uiso 0.212(3) 1 calc R . P A 1
H18D H 0.520476 0.291052 0.777319 0.053 Uiso 0.212(3) 1 calc R . P A 1
C19 C 0.5237(5) 0.3456(19) 0.8758(6) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H19C H 0.493557 0.347777 0.907504 0.053 Uiso 0.212(3) 1 calc R . P A 1
H19D H 0.548110 0.235144 0.884044 0.053 Uiso 0.212(3) 1 calc R . P A 1
C20 C 0.5634(5) 0.510(2) 0.8865(6) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H20C H 0.588207 0.520815 0.849783 0.053 Uiso 0.212(3) 1 calc R . P A 1
H20D H 0.590455 0.490935 0.926328 0.053 Uiso 0.212(3) 1 calc R . P A 1
C21 C 0.5296(6) 0.6855(19) 0.8930(6) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H21C H 0.496736 0.692179 0.858054 0.053 Uiso 0.212(3) 1 calc R . P A 1
H21D H 0.556707 0.788543 0.887490 0.053 Uiso 0.212(3) 1 calc R . P A 1
C22 C 0.5040(6) 0.7032(17) 0.9584(6) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H22C H 0.490570 0.582076 0.971433 0.053 Uiso 0.212(3) 1 calc R . P A 1
H22D H 0.536290 0.741928 0.991014 0.053 Uiso 0.212(3) 1 calc R . P A 1
C23 C 0.4522(7) 0.8348(16) 0.9606(6) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H23C H 0.441813 0.843639 1.005790 0.053 Uiso 0.212(3) 1 calc R . P A 1
H23D H 0.465411 0.956176 0.947535 0.053 Uiso 0.212(3) 1 calc R . P A 1
C24 C 0.3970(6) 0.7830(15) 0.9175(5) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H24C H 0.366931 0.879843 0.919850 0.053 Uiso 0.212(3) 1 calc R . P A 1
H24D H 0.407223 0.776534 0.872175 0.053 Uiso 0.212(3) 1 calc R . P A 1
C25 C 0.3696(6) 0.6051(16) 0.9348(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H25C H 0.347546 0.622751 0.973441 0.053 Uiso 0.212(3) 1 calc R . P A 1
H25D H 0.401780 0.516552 0.946292 0.053 Uiso 0.212(3) 1 calc R . P A 1
C26 C 0.3274(5) 0.5277(15) 0.8801(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H26C H 0.299726 0.623950 0.863056 0.053 Uiso 0.212(3) 1 calc R . P A 1
H26D H 0.303501 0.429888 0.897480 0.053 Uiso 0.212(3) 1 calc R . P A 1
N1 N 0.1447(4) 0.4372(9) 0.4649(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
N2 N 0.3227(4) 0.4451(11) 0.7620(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
N3 N 0.0002(5) 0.4049(15) 0.2284(5) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
O1 O 0.0770(4) 0.3481(13) 0.5380(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
O2 O 0.2355(4) 0.5236(16) 0.4288(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
O3 O 0.2336(5) 0.3419(16) 0.7955(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
O4 O 0.3912(4) 0.5438(15) 0.6927(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
O5 O -0.0535(5) 0.4102(15) 0.2297(5) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
O6 O 0.0244(6) 0.3943(18) 0.1779(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
S1 S 0.1725(4) 0.3539(12) 0.6539(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
S2 S 0.2989(4) 0.4904(13) 0.5686(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C27 C 0.1275(4) 0.8271(13) 0.6133(4) 0.0440(13) Uiso 0.212(3) 1 d . . P A 1
H27 H 0.090406 0.786714 0.626087 0.053 Uiso 0.212(3) 1 calc R . P A 1
C28 C 0.1315(3) 0.8726(11) 0.5496(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C29 C 0.0818(4) 0.8652(16) 0.5019(5) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H29 H 0.044301 0.827001 0.514155 0.053 Uiso 0.212(3) 1 calc R . P A 1
C30 C 0.0870(5) 0.9113(16) 0.4394(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H30 H 0.053127 0.907352 0.408580 0.053 Uiso 0.212(3) 1 calc R . P A 1
C31 C 0.1418(6) 0.9645(15) 0.4203(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H31 H 0.145253 0.992705 0.376092 0.053 Uiso 0.212(3) 1 calc R . P A 1
C32 C 0.1899(5) 0.9767(15) 0.4630(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H32 H 0.226536 1.015903 0.448611 0.053 Uiso 0.212(3) 1 calc R . P A 1
C33 C 0.1875(4) 0.9323(10) 0.5295(3) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C34 C 0.2357(3) 0.9452(12) 0.5762(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H34 H 0.272792 0.985830 0.563477 0.053 Uiso 0.212(3) 1 calc R . P A 1
C35 C 0.2317(4) 0.9012(10) 0.6403(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C36 C 0.2809(4) 0.9160(15) 0.6884(5) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H36 H 0.318344 0.954954 0.675938 0.053 Uiso 0.212(3) 1 calc R . P A 1
C37 C 0.2755(6) 0.8761(16) 0.7509(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H37 H 0.309020 0.887469 0.781961 0.053 Uiso 0.212(3) 1 calc R . P A 1
C38 C 0.2206(6) 0.8175(17) 0.7707(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H38 H 0.216710 0.794868 0.815225 0.053 Uiso 0.212(3) 1 calc R . P A 1
C39 C 0.1732(5) 0.7933(16) 0.7263(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
H39 H 0.137327 0.745291 0.739953 0.053 Uiso 0.212(3) 1 calc R . P A 1
C40 C 0.1758(4) 0.8380(11) 0.6597(4) 0.0440(13) Uiso 0.212(3) 1 d G . P A 1
C1A C 0.1687(2) 0.5028(6) 0.5834(2) 0.0376(12) Uani 0.788(3) 1 d . . P A 2
C2A C 0.1240(2) 0.4245(6) 0.5305(2) 0.0312(11) Uani 0.788(3) 1 d . . P A 2
C3A C 0.2051(2) 0.5156(6) 0.4768(2) 0.0303(11) Uani 0.788(3) 1 d . . P A 2
C4A C 0.22271(19) 0.5598(6) 0.5475(2) 0.0381(12) Uani 0.788(3) 1 d . . P A 2
C5A C 0.2471(2) 0.3758(5) 0.6811(2) 0.0288(11) Uani 0.788(3) 1 d . . P A 2
C6A C 0.2642(2) 0.3718(6) 0.7525(2) 0.0365(13) Uani 0.788(3) 1 d . . P A 2
C7A C 0.3432(2) 0.4785(6) 0.7020(2) 0.0322(12) Uani 0.788(3) 1 d . . P A 2
C8A C 0.2935(2) 0.4334(6) 0.6513(2) 0.0297(11) Uani 0.788(3) 1 d . . P A 2
C9A C 0.1105(2) 0.4411(5) 0.4103(2) 0.0238(10) Uani 0.788(3) 1 d . . P A 2
C10A C 0.0522(2) 0.5027(5) 0.4061(2) 0.0286(11) Uani 0.788(3) 1 d . . P A 2
H10A H 0.035673 0.544651 0.443866 0.034 Uiso 0.788(3) 1 calc R . P A 2
C11A C 0.0183(2) 0.5032(5) 0.3474(2) 0.0292(11) Uani 0.788(3) 1 d . . P A 2
H11A H -0.021848 0.543442 0.343940 0.035 Uiso 0.788(3) 1 calc R . P A 2
C12A C 0.0445(2) 0.4435(6) 0.2939(2) 0.0317(11) Uani 0.788(3) 1 d . . P A 2
C13A C 0.1014(2) 0.3802(7) 0.2976(2) 0.0396(13) Uani 0.788(3) 1 d . . P A 2
H13A H 0.117666 0.337660 0.259707 0.048 Uiso 0.788(3) 1 calc R . P A 2
C14A C 0.1354(2) 0.3779(6) 0.3564(2) 0.0344(12) Uani 0.788(3) 1 d . . P A 2
H14A H 0.175084 0.333732 0.359695 0.041 Uiso 0.788(3) 1 calc R . P A 2
C15A C 0.3592(2) 0.4549(6) 0.8237(2) 0.0322(11) Uani 0.788(3) 1 d . . P A 2
H15A H 0.391753 0.542247 0.816354 0.039 Uiso 0.788(3) 1 calc R . P A 2
C16A C 0.3889(3) 0.2755(6) 0.8440(2) 0.0482(14) Uani 0.788(3) 1 d . . P A 2
H16A H 0.404545 0.284232 0.890096 0.058 Uiso 0.788(3) 1 calc R . P A 2
H16B H 0.358228 0.179152 0.840593 0.058 Uiso 0.788(3) 1 calc R . P A 2
C17A C 0.4395(3) 0.2192(8) 0.8044(3) 0.0653(18) Uani 0.788(3) 1 d . . P A 2
H17A H 0.454455 0.099744 0.820240 0.078 Uiso 0.788(3) 1 calc R . P A 2
H17B H 0.423090 0.203489 0.758774 0.078 Uiso 0.788(3) 1 calc R . P A 2
C18A C 0.4919(3) 0.3489(10) 0.8058(3) 0.0597(17) Uani 0.788(3) 1 d . . P A 2
H18A H 0.477020 0.467861 0.789357 0.072 Uiso 0.788(3) 1 calc R . P A 2
H18B H 0.519873 0.303320 0.775525 0.072 Uiso 0.788(3) 1 calc R . P A 2
C19A C 0.5269(3) 0.3781(8) 0.8728(2) 0.063(2) Uani 0.788(3) 1 d . . P A 2
H19A H 0.498568 0.374577 0.906557 0.075 Uiso 0.788(3) 1 calc R . P A 2
H19B H 0.555181 0.276673 0.881309 0.075 Uiso 0.788(3) 1 calc R . P A 2
C20A C 0.5615(2) 0.5569(9) 0.8790(2) 0.063(2) Uani 0.788(3) 1 d . . P A 2
H20A H 0.589800 0.551978 0.918403 0.075 Uiso 0.788(3) 1 calc R . P A 2
H20B H 0.585013 0.569659 0.841255 0.075 Uiso 0.788(3) 1 calc R . P A 2
C21A C 0.5225(2) 0.7214(7) 0.8828(2) 0.0461(14) Uani 0.788(3) 1 d . . P A 2
H21A H 0.488628 0.712281 0.849037 0.055 Uiso 0.788(3) 1 calc R . P A 2
H21B H 0.545668 0.830622 0.873509 0.055 Uiso 0.788(3) 1 calc R . P A 2
C22A C 0.4988(2) 0.7428(6) 0.9480(2) 0.0387(13) Uani 0.788(3) 1 d . . P A 2
H22A H 0.531276 0.788519 0.979115 0.046 Uiso 0.788(3) 1 calc R . P A 2
H22B H 0.487240 0.621934 0.963244 0.046 Uiso 0.788(3) 1 calc R . P A 2
C23A C 0.4457(3) 0.8694(6) 0.9490(2) 0.0420(14) Uani 0.788(3) 1 d . . P A 2
H23A H 0.435733 0.881876 0.994349 0.050 Uiso 0.788(3) 1 calc R . P A 2
H23B H 0.457336 0.990568 0.934184 0.050 Uiso 0.788(3) 1 calc R . P A 2
C24A C 0.3904(2) 0.8092(6) 0.9076(2) 0.0382(13) Uani 0.788(3) 1 d . . P A 2
H24A H 0.400070 0.798379 0.862188 0.046 Uiso 0.788(3) 1 calc R . P A 2
H24B H 0.359536 0.903937 0.909048 0.046 Uiso 0.788(3) 1 calc R . P A 2
C25A C 0.3647(2) 0.6291(6) 0.9284(2) 0.0391(13) Uani 0.788(3) 1 d . . P A 2
H25A H 0.397957 0.546114 0.941993 0.047 Uiso 0.788(3) 1 calc R . P A 2
H25B H 0.342195 0.650497 0.966452 0.047 Uiso 0.788(3) 1 calc R . P A 2
C26A C 0.3237(2) 0.5368(7) 0.8756(2) 0.0411(12) Uani 0.788(3) 1 d . . P A 2
H26A H 0.300806 0.440273 0.895195 0.049 Uiso 0.788(3) 1 calc R . P A 2
H26B H 0.295105 0.626429 0.855464 0.049 Uiso 0.788(3) 1 calc R . P A 2
C27A C 0.1401(2) 0.6795(6) 0.6129(2) 0.0394(13) Uani 0.788(3) 1 d . . P A 2
H27A H 0.104681 0.649135 0.636448 0.047 Uiso 0.788(3) 1 calc R . P A 2
C28A C 0.1237(2) 0.8001(6) 0.5550(2) 0.0395(13) Uani 0.788(3) 1 d . . P A 2
C29A C 0.0666(2) 0.8349(6) 0.5277(3) 0.0478(14) Uani 0.788(3) 1 d . . P A 2
H29A H 0.033174 0.801311 0.549667 0.057 Uiso 0.788(3) 1 calc R . P A 2
C30A C 0.0587(2) 0.9201(6) 0.4674(3) 0.0520(14) Uani 0.788(3) 1 d . . P A 2
H30A H 0.019637 0.943906 0.448260 0.062 Uiso 0.788(3) 1 calc R . P A 2
C31A C 0.1076(3) 0.9706(6) 0.4350(3) 0.0499(15) Uani 0.788(3) 1 d . . P A 2
H31A H 0.101712 1.026534 0.393651 0.060 Uiso 0.788(3) 1 calc R . P A 2
C32A C 0.1639(3) 0.9394(6) 0.4629(2) 0.0485(14) Uani 0.788(3) 1 d . . P A 2
H32A H 0.197463 0.976290 0.441623 0.058 Uiso 0.788(3) 1 calc R . P A 2
C33A C 0.1716(2) 0.8530(6) 0.5227(2) 0.0395(13) Uani 0.788(3) 1 d . . P A 2
C34A C 0.2301(2) 0.7765(6) 0.5526(2) 0.0422(14) Uani 0.788(3) 1 d . . P A 2
H34A H 0.264621 0.820645 0.530001 0.051 Uiso 0.788(3) 1 calc R . P A 2
C35A C 0.2367(2) 0.8225(6) 0.6240(2) 0.0429(13) Uani 0.788(3) 1 d . . P A 2
C36A C 0.2871(2) 0.8958(6) 0.6575(2) 0.0453(14) Uani 0.788(3) 1 d . . P A 2
H36A H 0.320879 0.927859 0.635847 0.054 Uiso 0.788(3) 1 calc R . P A 2
C37A C 0.2862(2) 0.9208(6) 0.7240(3) 0.0465(14) Uani 0.788(3) 1 d . . P A 2
H37A H 0.319953 0.973601 0.747653 0.056 Uiso 0.788(3) 1 calc R . P A 2
C38A C 0.2389(2) 0.8722(6) 0.7565(2) 0.0429(14) Uani 0.788(3) 1 d . . P A 2
H38A H 0.239905 0.890874 0.801876 0.052 Uiso 0.788(3) 1 calc R . P A 2
C39A C 0.1886(2) 0.7946(7) 0.7225(2) 0.0468(15) Uani 0.788(3) 1 d . . P A 2
H39A H 0.155372 0.759410 0.744522 0.056 Uiso 0.788(3) 1 calc R . P A 2
C40A C 0.1882(2) 0.7702(6) 0.6565(2) 0.0414(14) Uani 0.788(3) 1 d . . P A 2
N1A N 0.14628(16) 0.4516(4) 0.47089(16) 0.0247(9) Uani 0.788(3) 1 d . . P A 2
N2A N 0.32253(18) 0.4340(5) 0.76093(18) 0.0319(9) Uani 0.788(3) 1 d . . P A 2
N3A N 0.0089(3) 0.4500(6) 0.2309(3) 0.0545(13) Uani 0.788(3) 1 d . . P A 2
O1A O 0.07592(15) 0.3647(5) 0.53922(16) 0.0364(9) Uani 0.788(3) 1 d . . P A 2
O2A O 0.23575(16) 0.5420(6) 0.43406(15) 0.0401(9) Uani 0.788(3) 1 d . . P A 2
O3A O 0.23404(19) 0.3237(6) 0.79404(17) 0.0495(10) Uani 0.788(3) 1 d . . P A 2
O4A O 0.39112(16) 0.5426(6) 0.69342(17) 0.0417(8) Uani 0.788(3) 1 d . . P A 2
O5A O -0.0449(2) 0.4704(6) 0.2304(2) 0.0771(15) Uani 0.788(3) 1 d . . P A 2
O6A O 0.0351(2) 0.4380(7) 0.1823(2) 0.0886(17) Uani 0.788(3) 1 d . . P A 2
S1A S 0.17727(9) 0.3199(3) 0.64540(9) 0.0354(5) Uani 0.788(3) 1 d . . P A 2
S2A S 0.29608(9) 0.4584(4) 0.56880(10) 0.0434(6) Uani 0.788(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4855 . ?
C1 C4 1.3366 . ?
C1 S1 1.7328 . ?
C2 N1 1.4167 . ?
C2 O1 1.1963 . ?
C3 C4 1.5050 . ?
C3 N1 1.4016 . ?
C3 O2 1.2039 . ?
C4 S2 1.7140 . ?
C5 C6 1.5154 . ?
C5 C8 1.3248 . ?
C5 S1 1.7342 . ?
C6 N2 1.3775 . ?
C6 O3 1.2074 . ?
C7 C8 1.4932 . ?
C7 N2 1.4072 . ?
C7 O4 1.1965 . ?
C8 S2 1.7681 . ?
C9 C10 1.3789 . ?
C9 C14 1.3896 . ?
C9 N1 1.4366 . ?
C10 H10 0.9500 . ?
C10 C11 1.3799 . ?
C11 H11 0.9500 . ?
C11 C12 1.3841 . ?
C12 C13 1.3656 . ?
C12 N3 1.4719 . ?
C13 H13 0.9500 . ?
C13 C14 1.3804 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5083 . ?
C15 C26 1.5397 . ?
C15 N2 1.4805 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5329 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5116 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5367 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5117 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5183 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.5278 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.5230 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5143 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5094 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5241 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2177 . ?
N3 O6 1.2261 . ?
C27 H27 0.9500 . ?
C27 C28 1.3748 . ?
C27 C40 1.3872 . ?
C28 C29 1.4265 . ?
C28 C33 1.4354 . ?
C29 H29 0.9500 . ?
C29 C30 1.3551 . ?
C30 H30 0.9500 . ?
C30 C31 1.3906 . ?
C31 H31 0.9500 . ?
C31 C32 1.3396 . ?
C32 H32 0.9500 . ?
C32 C33 1.4229 . ?
C33 C34 1.3924 . ?
C34 H34 0.9500 . ?
C34 C35 1.3783 . ?
C35 C36 1.4265 . ?
C35 C40 1.4380 . ?
C36 H36 0.9500 . ?
C36 C37 1.3469 . ?
C37 H37 0.9500 . ?
C37 C38 1.4108 . ?
C38 H38 0.9500 . ?
C38 C39 1.3574 . ?
C39 H39 0.9500 . ?
C39 C40 1.4264 . ?
C1A C2A 1.534(6) . ?
C1A C4A 1.544(5) . ?
C1A C27A 1.603(6) . ?
C1A S1A 1.862(5) . ?
C2A N1A 1.391(5) . ?
C2A O1A 1.201(4) . ?
C3A C4A 1.519(6) . ?
C3A N1A 1.404(5) . ?
C3A O2A 1.191(4) . ?
C4A C34A 1.612(6) . ?
C4A S2A 1.834(5) . ?
C5A C6A 1.495(6) . ?
C5A C8A 1.334(5) . ?
C5A S1A 1.728(4) . ?
C6A N2A 1.390(5) . ?
C6A O3A 1.200(5) . ?
C7A C8A 1.501(6) . ?
C7A N2A 1.387(5) . ?
C7A O4A 1.210(4) . ?
C8A S2A 1.727(4) . ?
C9A C10A 1.388(5) . ?
C9A C14A 1.378(5) . ?
C9A N1A 1.431(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.377(5) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.377(5) . ?
C12A C13A 1.363(6) . ?
C12A N3A 1.470(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.380(6) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.527(5) . ?
C15A C26A 1.525(5) . ?
C15A N2A 1.484(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.526(6) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.521(7) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.549(6) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.534(7) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.507(6) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.508(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.523(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.515(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.529(5) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.527(6) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.514(6) . ?
C27A C40A 1.503(6) . ?
C28A C29A 1.384(6) . ?
C28A C33A 1.379(6) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.395(6) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.394(6) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.367(6) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.392(6) . ?
C33A C34A 1.516(6) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.514(6) . ?
C35A C36A 1.386(6) . ?
C35A C40A 1.393(6) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.394(6) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.363(6) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.402(7) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.379(6) . ?
N3A O5A 1.221(5) . ?
N3A O6A 1.218(5) . ?

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
C2 C1 S1 118.8 . . ?
C4 C1 C2 108.8 . . ?
C4 C1 S1 132.4 . . ?
N1 C2 C1 106.4 . . ?
O1 C2 C1 126.2 . . ?
O1 C2 N1 127.3 . . ?
N1 C3 C4 105.7 . . ?
O2 C3 C4 127.0 . . ?
O2 C3 N1 127.1 . . ?
C1 C4 C3 109.1 . . ?
C1 C4 S2 131.3 . . ?
C3 C4 S2 119.5 . . ?
C6 C5 S1 119.1 . . ?
C8 C5 C6 108.9 . . ?
C8 C5 S1 132.1 . . ?
N2 C6 C5 106.1 . . ?
O3 C6 C5 126.6 . . ?
O3 C6 N2 127.3 . . ?
N2 C7 C8 106.7 . . ?
O4 C7 C8 127.2 . . ?
O4 C7 N2 126.2 . . ?
C5 C8 C7 108.2 . . ?
C5 C8 S2 130.5 . . ?
C7 C8 S2 121.2 . . ?
C10 C9 C14 120.6 . . ?
C10 C9 N1 119.4 . . ?
C14 C9 N1 120.0 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 N3 119.2 . . ?
C13 C12 C11 122.1 . . ?
C13 C12 N3 118.7 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.7 . . ?
C14 C13 H13 120.7 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 H15 107.1 . . ?
C16 C15 C26 111.6 . . ?
C26 C15 H15 107.1 . . ?
N2 C15 H15 107.1 . . ?
N2 C15 C16 110.6 . . ?
N2 C15 C26 112.9 . . ?
C15 C16 H16C 108.6 . . ?
C15 C16 H16D 108.6 . . ?
C15 C16 C17 114.8 . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.6 . . ?
C17 C16 H16D 108.6 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.1 . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.5 . . ?
C17 C18 H18D 108.5 . . ?
C17 C18 C19 115.1 . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.5 . . ?
C19 C18 H18D 108.5 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 C18 113.6 . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 113.8 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 H20C 108.8 . . ?
C21 C20 H20D 108.8 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
C20 C21 C22 112.8 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 C21 115.8 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.4 . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24C 108.7 . . ?
C23 C24 H24D 108.7 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 C23 114.4 . . ?
C25 C24 H24C 108.7 . . ?
C25 C24 H24D 108.7 . . ?
C24 C25 H25C 109.0 . . ?
C24 C25 H25D 109.0 . . ?
C24 C25 C26 113.0 . . ?
H25C C25 H25D 107.8 . . ?
C26 C25 H25C 109.0 . . ?
C26 C25 H25D 109.0 . . ?
C15 C26 H26C 109.1 . . ?
C15 C26 H26D 109.1 . . ?
C25 C26 C15 112.6 . . ?
C25 C26 H26C 109.1 . . ?
C25 C26 H26D 109.1 . . ?
H26C C26 H26D 107.8 . . ?
C2 N1 C9 124.6 . . ?
C3 N1 C2 109.9 . . ?
C3 N1 C9 125.4 . . ?
C6 N2 C7 110.1 . . ?
C6 N2 C15 125.8 . . ?
C7 N2 C15 124.1 . . ?
O5 N3 C12 118.3 . . ?
O5 N3 O6 123.0 . . ?
O6 N3 C12 118.7 . . ?
C1 S1 C5 96.4 . . ?
C4 S2 C8 96.8 . . ?
C28 C27 H27 118.8 . . ?
C28 C27 C40 122.4 . . ?
C40 C27 H27 118.8 . . ?
C27 C28 C29 122.7 . . ?
C27 C28 C33 119.4 . . ?
C29 C28 C33 117.9 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.5 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 117.7 . . ?
C34 C33 C28 118.2 . . ?
C34 C33 C32 124.1 . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.5 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 122.6 . . ?
C34 C35 C40 118.9 . . ?
C36 C35 C40 118.5 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.5 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.7 . . ?
C40 C39 H39 119.2 . . ?
C27 C40 C35 118.6 . . ?
C27 C40 C39 123.9 . . ?
C39 C40 C35 117.5 . . ?
C2A C1A C4A 104.8(3) . . ?
C2A C1A C27A 108.5(4) . . ?
C2A C1A S1A 103.9(3) . . ?
C4A C1A C27A 109.0(3) . . ?
C4A C1A S1A 119.6(3) . . ?
C27A C1A S1A 110.3(3) . . ?
N1A C2A C1A 108.3(4) . . ?
O1A C2A C1A 125.1(4) . . ?
O1A C2A N1A 126.3(4) . . ?
N1A C3A C4A 108.6(3) . . ?
O2A C3A C4A 124.5(4) . . ?
O2A C3A N1A 126.8(4) . . ?
C1A C4A C34A 108.8(3) . . ?
C1A C4A S2A 120.5(3) . . ?
C3A C4A C1A 105.0(3) . . ?
C3A C4A C34A 107.0(3) . . ?
C3A C4A S2A 107.1(3) . . ?
C34A C4A S2A 107.7(3) . . ?
C6A C5A S1A 124.2(3) . . ?
C8A C5A C6A 108.8(4) . . ?
C8A C5A S1A 127.0(3) . . ?
N2A C6A C5A 105.9(4) . . ?
O3A C6A C5A 127.1(4) . . ?
O3A C6A N2A 127.0(4) . . ?
N2A C7A C8A 105.9(4) . . ?
O4A C7A C8A 127.2(4) . . ?
O4A C7A N2A 126.9(4) . . ?
C5A C8A C7A 108.3(4) . . ?
C5A C8A S2A 126.3(3) . . ?
C7A C8A S2A 125.3(3) . . ?
C10A C9A N1A 119.5(3) . . ?
C14A C9A C10A 121.0(4) . . ?
C14A C9A N1A 119.4(4) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A C9A 120.2(4) . . ?
C11A C10A H10A 119.9 . . ?
C10A C11A H11A 121.1 . . ?
C10A C11A C12A 117.8(4) . . ?
C12A C11A H11A 121.1 . . ?
C11A C12A N3A 117.7(4) . . ?
C13A C12A C11A 122.5(4) . . ?
C13A C12A N3A 119.8(4) . . ?
C12A C13A H13A 120.1 . . ?
C12A C13A C14A 119.9(4) . . ?
C14A C13A H13A 120.1 . . ?
C9A C14A C13A 118.6(4) . . ?
C9A C14A H14A 120.7 . . ?
C13A C14A H14A 120.7 . . ?
C16A C15A H15A 107.0 . . ?
C26A C15A H15A 107.0 . . ?
C26A C15A C16A 113.3(3) . . ?
N2A C15A H15A 107.0 . . ?
N2A C15A C16A 110.3(3) . . ?
N2A C15A C26A 111.9(4) . . ?
C15A C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A C15A 114.8(4) . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C16A C17A H17A 108.3 . . ?
C16A C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A C16A 116.0(4) . . ?
C18A C17A H17A 108.3 . . ?
C18A C17A H17B 108.3 . . ?
C17A C18A H18A 108.3 . . ?
C17A C18A H18B 108.3 . . ?
C17A C18A C19A 115.9(4) . . ?
H18A C18A H18B 107.4 . . ?
C19A C18A H18A 108.3 . . ?
C19A C18A H18B 108.3 . . ?
C18A C19A H19A 108.7 . . ?
C18A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C20A C19A C18A 114.1(4) . . ?
C20A C19A H19A 108.7 . . ?
C20A C19A H19B 108.7 . . ?
C19A C20A H20A 108.8 . . ?
C19A C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A C19A 113.8(4) . . ?
C21A C20A H20A 108.8 . . ?
C21A C20A H20B 108.8 . . ?
C20A C21A H21A 109.0 . . ?
C20A C21A H21B 109.0 . . ?
C20A C21A C22A 112.8(4) . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C21A C22A H22A 108.5 . . ?
C21A C22A H22B 108.5 . . ?
C21A C22A C23A 115.0(3) . . ?
H22A C22A H22B 107.5 . . ?
C23A C22A H22A 108.5 . . ?
C23A C22A H22B 108.5 . . ?
C22A C23A H23A 108.6 . . ?
C22A C23A H23B 108.6 . . ?
H23A C23A H23B 107.5 . . ?
C24A C23A C22A 114.9(4) . . ?
C24A C23A H23A 108.6 . . ?
C24A C23A H23B 108.6 . . ?
C23A C24A H24A 108.7 . . ?
C23A C24A H24B 108.7 . . ?
C23A C24A C25A 114.2(3) . . ?
H24A C24A H24B 107.6 . . ?
C25A C24A H24A 108.7 . . ?
C25A C24A H24B 108.7 . . ?
C24A C25A H25A 108.7 . . ?
C24A C25A H25B 108.7 . . ?
H25A C25A H25B 107.6 . . ?
C26A C25A C24A 114.0(4) . . ?
C26A C25A H25A 108.7 . . ?
C26A C25A H25B 108.7 . . ?
C15A C26A C25A 111.1(4) . . ?
C15A C26A H26A 109.4 . . ?
C15A C26A H26B 109.4 . . ?
C25A C26A H26A 109.4 . . ?
C25A C26A H26B 109.4 . . ?
H26A C26A H26B 108.0 . . ?
C1A C27A H27A 111.8 . . ?
C28A C27A C1A 104.7(3) . . ?
C28A C27A H27A 111.8 . . ?
C40A C27A C1A 107.3(4) . . ?
C40A C27A H27A 111.8 . . ?
C40A C27A C28A 108.9(4) . . ?
C29A C28A C27A 125.7(4) . . ?
C33A C28A C27A 114.0(4) . . ?
C33A C28A C29A 119.4(4) . . ?
C28A C29A H29A 120.4 . . ?
C28A C29A C30A 119.1(5) . . ?
C30A C29A H29A 120.4 . . ?
C29A C30A H30A 119.6 . . ?
C31A C30A C29A 120.7(5) . . ?
C31A C30A H30A 119.6 . . ?
C30A C31A H31A 120.1 . . ?
C32A C31A C30A 119.9(5) . . ?
C32A C31A H31A 120.1 . . ?
C31A C32A H32A 120.4 . . ?
C31A C32A C33A 119.2(5) . . ?
C33A C32A H32A 120.4 . . ?
C28A C33A C32A 121.7(5) . . ?
C28A C33A C34A 112.8(4) . . ?
C32A C33A C34A 124.5(5) . . ?
C4A C34A H34A 112.0 . . ?
C33A C34A C4A 105.2(4) . . ?
C33A C34A H34A 112.0 . . ?
C35A C34A C4A 106.7(3) . . ?
C35A C34A C33A 108.6(4) . . ?
C35A C34A H34A 112.0 . . ?
C36A C35A C34A 125.4(4) . . ?
C36A C35A C40A 120.9(4) . . ?
C40A C35A C34A 113.5(4) . . ?
C35A C36A H36A 121.3 . . ?
C35A C36A C37A 117.5(4) . . ?
C37A C36A H36A 121.3 . . ?
C36A C37A H37A 118.8 . . ?
C38A C37A C36A 122.4(5) . . ?
C38A C37A H37A 118.8 . . ?
C37A C38A H38A 120.2 . . ?
C37A C38A C39A 119.7(5) . . ?
C39A C38A H38A 120.2 . . ?
C38A C39A H39A 120.5 . . ?
C40A C39A C38A 118.9(5) . . ?
C40A C39A H39A 120.5 . . ?
C35A C40A C27A 113.0(4) . . ?
C39A C40A C27A 126.4(4) . . ?
C39A C40A C35A 120.6(4) . . ?
C2A N1A C3A 112.7(3) . . ?
C2A N1A C9A 123.5(3) . . ?
C3A N1A C9A 123.2(3) . . ?
C6A N2A C15A 126.1(3) . . ?
C7A N2A C6A 111.0(4) . . ?
C7A N2A C15A 122.8(4) . . ?
O5A N3A C12A 118.2(5) . . ?
O6A N3A C12A 117.7(5) . . ?
O6A N3A O5A 124.1(5) . . ?
C5A S1A C1A 98.90(19) . . ?
C8A S2A C4A 99.7(2) . . ?

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
C1 C2 N1 C3 -3.4 . . . . ?
C1 C2 N1 C9 174.1 . . . . ?
C1 C4 S2 C8 -6.3 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.6 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 C2 O1 178.1 . . . . ?
C4 C1 S1 C5 3.4 . . . . ?
C4 C3 N1 C2 3.1 . . . . ?
C4 C3 N1 C9 -174.4 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 -179.6 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.9 . . . . ?
C6 C5 C8 S2 176.1 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 N2 1.3 . . . . ?
C8 C5 C6 O3 -177.8 . . . . ?
C8 C5 S1 C1 -2.3 . . . . ?
C8 C7 N2 C6 -0.9 . . . . ?
C8 C7 N2 C15 178.5 . . . . ?
C9 C10 C11 C12 -0.5 . . . . ?
C10 C9 C14 C13 0.5 . . . . ?
C10 C9 N1 C2 33.4 . . . . ?
C10 C9 N1 C3 -149.5 . . . . ?
C10 C11 C12 C13 0.5 . . . . ?
C10 C11 C12 N3 -178.3 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -13.0 . . . . ?
C11 C12 N3 O6 167.5 . . . . ?
C12 C13 C14 C9 -0.5 . . . . ?
C13 C12 N3 O5 168.2 . . . . ?
C13 C12 N3 O6 -11.3 . . . . ?
C14 C9 C10 C11 0.1 . . . . ?
C14 C9 N1 C2 -146.6 . . . . ?
C14 C9 N1 C3 30.5 . . . . ?
C15 C16 C17 C18 61.8 . . . . ?
C16 C15 C26 C25 77.7 . . . . ?
C16 C15 N2 C6 84.5 . . . . ?
C16 C15 N2 C7 -94.9 . . . . ?
C16 C17 C18 C19 61.6 . . . . ?
C17 C18 C19 C20 -160.7 . . . . ?
C18 C19 C20 C21 74.0 . . . . ?
C19 C20 C21 C22 74.6 . . . . ?
C20 C21 C22 C23 -158.6 . . . . ?
C21 C22 C23 C24 63.5 . . . . ?
C22 C23 C24 C25 62.1 . . . . ?
C23 C24 C25 C26 -161.8 . . . . ?
C24 C25 C26 C15 72.9 . . . . ?
C26 C15 C16 C17 -159.6 . . . . ?
C26 C15 N2 C6 -41.4 . . . . ?
C26 C15 N2 C7 139.3 . . . . ?
N1 C3 C4 C1 -1.7 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -179.9 . . . . ?
N1 C9 C14 C13 -179.5 . . . . ?
N2 C7 C8 C5 1.7 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 73.9 . . . . ?
N2 C15 C26 C25 -156.9 . . . . ?
N3 C12 C13 C14 178.8 . . . . ?
O1 C2 N1 C3 -179.2 . . . . ?
O1 C2 N1 C9 -1.7 . . . . ?
O2 C3 C4 C1 -177.6 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 1.5 . . . . ?
O3 C6 N2 C7 178.9 . . . . ?
O3 C6 N2 C15 -0.5 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.6 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 -1.5 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C6 O3 2.1 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.7 . . . . ?
C27 C28 C29 C30 179.8 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -1.3 . . . . ?
C28 C27 C40 C35 0.7 . . . . ?
C28 C27 C40 C39 179.5 . . . . ?
C28 C29 C30 C31 1.1 . . . . ?
C28 C33 C34 C35 0.7 . . . . ?
C29 C28 C33 C32 -1.2 . . . . ?
C29 C28 C33 C34 178.1 . . . . ?
C29 C30 C31 C32 -2.1 . . . . ?
C30 C31 C32 C33 1.3 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -178.9 . . . . ?
C32 C33 C34 C35 179.9 . . . . ?
C33 C28 C29 C30 0.5 . . . . ?
C33 C34 C35 C36 -179.4 . . . . ?
C33 C34 C35 C40 0.6 . . . . ?
C34 C35 C36 C37 178.5 . . . . ?
C34 C35 C40 C27 -1.3 . . . . ?
C34 C35 C40 C39 179.9 . . . . ?
C35 C36 C37 C38 0.2 . . . . ?
C36 C35 C40 C27 178.7 . . . . ?
C36 C35 C40 C39 -0.2 . . . . ?
C36 C37 C38 C39 2.9 . . . . ?
C37 C38 C39 C40 -4.6 . . . . ?
C38 C39 C40 C27 -175.6 . . . . ?
C38 C39 C40 C35 3.2 . . . . ?
C40 C27 C28 C29 -178.7 . . . . ?
C40 C27 C28 C33 0.6 . . . . ?
C40 C35 C36 C37 -1.5 . . . . ?
C1A C2A N1A C3A 8.7(4) . . . . ?
C1A C2A N1A C9A -162.6(3) . . . . ?
C1A C4A C34A C33A -58.1(4) . . . . ?
C1A C4A C34A C35A 57.2(5) . . . . ?
C1A C4A S2A C8A -35.3(4) . . . . ?
C1A C27A C28A C29A 107.8(5) . . . . ?
C1A C27A C28A C33A -61.7(5) . . . . ?
C1A C27A C40A C35A 60.1(5) . . . . ?
C1A C27A C40A C39A -116.4(5) . . . . ?
C2A C1A C4A C3A 1.4(4) . . . . ?
C2A C1A C4A C34A 115.6(4) . . . . ?
C2A C1A C4A S2A -119.4(4) . . . . ?
C2A C1A C27A C28A -55.2(4) . . . . ?
C2A C1A C27A C40A -170.9(3) . . . . ?
C2A C1A S1A C5A 155.6(3) . . . . ?
C3A C4A C34A C33A 54.8(4) . . . . ?
C3A C4A C34A C35A 170.1(4) . . . . ?
C3A C4A S2A C8A -155.0(3) . . . . ?
C4A C1A C2A N1A -5.9(5) . . . . ?
C4A C1A C2A O1A 179.9(4) . . . . ?
C4A C1A C27A C28A 58.3(4) . . . . ?
C4A C1A C27A C40A -57.3(4) . . . . ?
C4A C1A S1A C5A 39.3(4) . . . . ?
C4A C3A N1A C2A -7.8(5) . . . . ?
C4A C3A N1A C9A 163.5(4) . . . . ?
C4A C34A C35A C36A 115.0(5) . . . . ?
C4A C34A C35A C40A -59.9(5) . . . . ?
C5A C6A N2A C7A 0.8(4) . . . . ?
C5A C6A N2A C15A 179.9(3) . . . . ?
C5A C8A S2A C4A 42.1(4) . . . . ?
C6A C5A C8A C7A -2.5(5) . . . . ?
C6A C5A C8A S2A 179.1(3) . . . . ?
C6A C5A S1A C1A 138.4(4) . . . . ?
C7A C8A S2A C4A -136.1(4) . . . . ?
C8A C5A C6A N2A 1.2(5) . . . . ?
C8A C5A C6A O3A -178.4(4) . . . . ?
C8A C5A S1A C1A -39.6(4) . . . . ?
C8A C7A N2A C6A -2.2(4) . . . . ?
C8A C7A N2A C15A 178.7(3) . . . . ?
C9A C10A C11A C12A -0.9(6) . . . . ?
C10A C9A C14A C13A 1.2(6) . . . . ?
C10A C9A N1A C2A 36.1(5) . . . . ?
C10A C9A N1A C3A -134.4(4) . . . . ?
C10A C11A C12A C13A 1.9(6) . . . . ?
C10A C11A C12A N3A -177.9(4) . . . . ?
C11A C12A C13A C14A -1.4(7) . . . . ?
C11A C12A N3A O5A -15.2(6) . . . . ?
C11A C12A N3A O6A 163.4(4) . . . . ?
C12A C13A C14A C9A -0.2(6) . . . . ?
C13A C12A N3A O5A 164.9(4) . . . . ?
C13A C12A N3A O6A -16.5(6) . . . . ?
C14A C9A C10A C11A -0.7(6) . . . . ?
C14A C9A N1A C2A -146.9(4) . . . . ?
C14A C9A N1A C3A 42.6(5) . . . . ?
C15A C16A C17A C18A 60.3(6) . . . . ?
C16A C15A C26A C25A 78.3(5) . . . . ?
C16A C15A N2A C6A 84.6(5) . . . . ?
C16A C15A N2A C7A -96.3(4) . . . . ?
C16A C17A C18A C19A 63.0(6) . . . . ?
C17A C18A C19A C20A -156.9(4) . . . . ?
C18A C19A C20A C21A 72.0(5) . . . . ?
C19A C20A C21A C22A 75.5(5) . . . . ?
C20A C21A C22A C23A -162.5(4) . . . . ?
C21A C22A C23A C24A 62.9(5) . . . . ?
C22A C23A C24A C25A 62.4(5) . . . . ?
C23A C24A C25A C26A -160.1(4) . . . . ?
C24A C25A C26A C15A 73.8(5) . . . . ?
C26A C15A C16A C17A -161.5(4) . . . . ?
C26A C15A N2A C6A -42.4(5) . . . . ?
C26A C15A N2A C7A 136.6(4) . . . . ?
C27A C1A C2A N1A 110.4(4) . . . . ?
C27A C1A C2A O1A -63.8(5) . . . . ?
C27A C1A C4A C3A -114.6(4) . . . . ?
C27A C1A C4A C34A -0.4(5) . . . . ?
C27A C1A C4A S2A 124.6(4) . . . . ?
C27A C1A S1A C5A -88.3(3) . . . . ?
C27A C28A C29A C30A -167.8(4) . . . . ?
C27A C28A C33A C32A 169.6(4) . . . . ?
C27A C28A C33A C34A 0.5(5) . . . . ?
C28A C27A C40A C35A -52.7(5) . . . . ?
C28A C27A C40A C39A 130.7(5) . . . . ?
C28A C29A C30A C31A -0.3(7) . . . . ?
C28A C33A C34A C4A 60.8(5) . . . . ?
C28A C33A C34A C35A -53.1(5) . . . . ?
C29A C28A C33A C32A -0.6(7) . . . . ?
C29A C28A C33A C34A -169.8(4) . . . . ?
C29A C30A C31A C32A -1.1(7) . . . . ?
C30A C31A C32A C33A 1.7(7) . . . . ?
C31A C32A C33A C28A -0.8(7) . . . . ?
C31A C32A C33A C34A 167.0(4) . . . . ?
C32A C33A C34A C4A -108.0(5) . . . . ?
C32A C33A C34A C35A 138.1(4) . . . . ?
C33A C28A C29A C30A 1.2(7) . . . . ?
C33A C34A C35A C36A -132.0(5) . . . . ?
C33A C34A C35A C40A 53.0(5) . . . . ?
C34A C4A S2A C8A 90.2(3) . . . . ?
C34A C35A C36A C37A -176.8(4) . . . . ?
C34A C35A C40A C27A 0.0(6) . . . . ?
C34A C35A C40A C39A 176.8(4) . . . . ?
C35A C36A C37A C38A 1.5(7) . . . . ?
C36A C35A C40A C27A -175.1(4) . . . . ?
C36A C35A C40A C39A 1.6(7) . . . . ?
C36A C37A C38A C39A -0.2(7) . . . . ?
C37A C38A C39A C40A -0.4(7) . . . . ?
C38A C39A C40A C27A 176.0(4) . . . . ?
C38A C39A C40A C35A -0.3(7) . . . . ?
C40A C27A C28A C29A -137.6(5) . . . . ?
C40A C27A C28A C33A 52.9(5) . . . . ?
C40A C35A C36A C37A -2.2(7) . . . . ?
N1A C3A C4A C1A 3.6(5) . . . . ?
N1A C3A C4A C34A -111.9(4) . . . . ?
N1A C3A C4A S2A 132.8(3) . . . . ?
N1A C9A C10A C11A 176.3(3) . . . . ?
N1A C9A C14A C13A -175.7(4) . . . . ?
N2A C7A C8A C5A 2.9(5) . . . . ?
N2A C7A C8A S2A -178.7(3) . . . . ?
N2A C15A C16A C17A 72.2(5) . . . . ?
N2A C15A C26A C25A -156.3(3) . . . . ?
N3A C12A C13A C14A 178.5(4) . . . . ?
O1A C2A N1A C3A -177.2(4) . . . . ?
O1A C2A N1A C9A 11.5(6) . . . . ?
O2A C3A C4A C1A 179.6(4) . . . . ?
O2A C3A C4A C34A 64.1(5) . . . . ?
O2A C3A C4A S2A -51.2(5) . . . . ?
O2A C3A N1A C2A 176.2(4) . . . . ?
O2A C3A N1A C9A -12.4(6) . . . . ?
O3A C6A N2A C7A -179.7(4) . . . . ?
O3A C6A N2A C15A -0.6(7) . . . . ?
O4A C7A C8A C5A -176.3(4) . . . . ?
O4A C7A C8A S2A 2.1(6) . . . . ?
O4A C7A N2A C6A 177.0(4) . . . . ?
O4A C7A N2A C15A -2.1(6) . . . . ?
S1A C1A C2A N1A -132.2(3) . . . . ?
S1A C1A C2A O1A 53.6(5) . . . . ?
S1A C1A C4A C3A 117.2(4) . . . . ?
S1A C1A C4A C34A -128.6(3) . . . . ?
S1A C1A C4A S2A -3.6(5) . . . . ?
S1A C1A C27A C28A -168.4(3) . . . . ?
S1A C1A C27A C40A 75.9(4) . . . . ?
S1A C5A C6A N2A -177.2(3) . . . . ?
S1A C5A C6A O3A 3.3(6) . . . . ?
S1A C5A C8A C7A 175.8(3) . . . . ?
S1A C5A C8A S2A -2.6(6) . . . . ?
S2A C4A C34A C33A 169.7(3) . . . . ?
S2A C4A C34A C35A -75.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_80h_17db7_dabna_80h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006419'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.09(C26 H27 N3 O6 S2), 0.09(C14 H10), 0.91(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.6372(14)
_cell_length_b                   7.4349(5)
_cell_length_c                   20.5640(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.190(4)
_cell_angle_gamma                90
_cell_volume                     3446.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3178
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_av_unetI/netI     0.1856
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20084
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2781
_reflns_number_total             6039
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=Uiso(C6)=Uiso(C7)=Uiso(C8)=
 Uiso(C9)=Uiso(C10)=Uiso(C11)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=Uiso(C16)=
 Uiso(C17)=Uiso(C18)=Uiso(C19)=Uiso(C20)=Uiso(C21)=Uiso(C22)=Uiso(C23)=
 Uiso(C24)=Uiso(C25)=Uiso(C26)=Uiso(N1)=Uiso(N2)=Uiso(N3)=Uiso(O1)=Uiso(O2)=
 Uiso(O3)=Uiso(O4)=Uiso(O5)=Uiso(O6)=Uiso(S1)=Uiso(S2)=Uiso(C27)=Uiso(C28)=
 Uiso(C29)=Uiso(C30)=Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=
 Uiso(C36)=Uiso(C37)=Uiso(C38)=Uiso(C39)=Uiso(C40)=FVAR(2)
3.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
3.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1807(7) 0.4025(18) 0.5716(7) 0.033(3) Uiso 0.088(3) 1 d . . P A 1
C2 C 0.1269(7) 0.398(2) 0.5246(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C3 C 0.2082(8) 0.464(2) 0.4690(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C4 C 0.2280(7) 0.4416(18) 0.5398(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C5 C 0.2463(7) 0.4044(18) 0.6805(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C6 C 0.2647(7) 0.394(2) 0.7526(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C7 C 0.3452(7) 0.4715(19) 0.6995(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C8 C 0.2935(7) 0.4457(17) 0.6500(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C9 C 0.1098(9) 0.421(2) 0.4027(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C10 C 0.0509(9) 0.472(2) 0.4011(9) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H10 H 0.035114 0.512442 0.439790 0.040 Uiso 0.088(3) 1 calc R . P A 1
C11 C 0.0153(9) 0.463(3) 0.3435(10) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H11 H -0.025377 0.496239 0.341717 0.040 Uiso 0.088(3) 1 calc R . P A 1
C12 C 0.0397(10) 0.405(3) 0.2883(9) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C13 C 0.0980(11) 0.354(3) 0.2890(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H13 H 0.113641 0.314865 0.250170 0.040 Uiso 0.088(3) 1 calc R . P A 1
C14 C 0.1334(10) 0.362(3) 0.3469(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H14 H 0.173881 0.326643 0.348460 0.040 Uiso 0.088(3) 1 calc R . P A 1
C15 C 0.3621(8) 0.443(2) 0.8224(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H15 H 0.397333 0.518986 0.815163 0.040 Uiso 0.088(3) 1 calc R . P A 1
C16 C 0.3851(9) 0.257(2) 0.8412(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H16C H 0.351519 0.170945 0.836069 0.040 Uiso 0.088(3) 1 calc R . P A 1
H16D H 0.400066 0.257849 0.887907 0.040 Uiso 0.088(3) 1 calc R . P A 1
C17 C 0.4345(9) 0.187(2) 0.8017(10) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H17C H 0.444599 0.062392 0.816085 0.040 Uiso 0.088(3) 1 calc R . P A 1
H17D H 0.419107 0.180793 0.755094 0.040 Uiso 0.088(3) 1 calc R . P A 1
C18 C 0.4909(8) 0.298(3) 0.8073(10) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H18C H 0.480939 0.421431 0.791780 0.040 Uiso 0.088(3) 1 calc R . P A 1
H18D H 0.518584 0.246412 0.777642 0.040 Uiso 0.088(3) 1 calc R . P A 1
C19 C 0.5229(9) 0.310(3) 0.8758(10) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H19C H 0.493044 0.321608 0.907821 0.040 Uiso 0.088(3) 1 calc R . P A 1
H19D H 0.545112 0.197258 0.885370 0.040 Uiso 0.088(3) 1 calc R . P A 1
C20 C 0.5658(9) 0.468(3) 0.8847(11) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H20C H 0.590835 0.469481 0.847632 0.040 Uiso 0.088(3) 1 calc R . P A 1
H20D H 0.592317 0.448225 0.925106 0.040 Uiso 0.088(3) 1 calc R . P A 1
C21 C 0.5356(9) 0.650(3) 0.8890(11) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H21C H 0.564729 0.746244 0.882259 0.040 Uiso 0.088(3) 1 calc R . P A 1
H21D H 0.503178 0.659485 0.853435 0.040 Uiso 0.088(3) 1 calc R . P A 1
C22 C 0.5103(11) 0.680(3) 0.9540(10) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H22C H 0.543137 0.715643 0.986498 0.040 Uiso 0.088(3) 1 calc R . P A 1
H22D H 0.494401 0.564307 0.968471 0.040 Uiso 0.088(3) 1 calc R . P A 1
C23 C 0.4613(12) 0.822(3) 0.9543(11) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H23C H 0.451176 0.838313 0.999778 0.040 Uiso 0.088(3) 1 calc R . P A 1
H23D H 0.476839 0.937760 0.939470 0.040 Uiso 0.088(3) 1 calc R . P A 1
C24 C 0.4051(11) 0.776(3) 0.9117(10) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H24C H 0.415066 0.763492 0.866071 0.040 Uiso 0.088(3) 1 calc R . P A 1
H24D H 0.377099 0.878061 0.913138 0.040 Uiso 0.088(3) 1 calc R . P A 1
C25 C 0.3742(10) 0.606(3) 0.9311(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H25C H 0.352726 0.631609 0.969867 0.040 Uiso 0.088(3) 1 calc R . P A 1
H25D H 0.404570 0.513414 0.943585 0.040 Uiso 0.088(3) 1 calc R . P A 1
C26 C 0.3306(9) 0.531(3) 0.8772(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H26C H 0.305024 0.629682 0.858571 0.040 Uiso 0.088(3) 1 calc R . P A 1
H26D H 0.304854 0.441037 0.896062 0.040 Uiso 0.088(3) 1 calc R . P A 1
N1 N 0.1469(8) 0.430(2) 0.4628(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
N2 N 0.3244(7) 0.4364(19) 0.7601(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
N3 N 0.0022(12) 0.400(3) 0.2263(10) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
O1 O 0.0774(7) 0.363(3) 0.5367(9) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
O2 O 0.2392(9) 0.495(3) 0.4260(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
O3 O 0.2333(8) 0.355(3) 0.7945(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
O4 O 0.3948(7) 0.514(2) 0.6900(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
O5 O -0.0514(12) 0.416(3) 0.2274(11) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
O6 O 0.0262(13) 0.379(4) 0.1761(9) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
S1 S 0.1727(7) 0.363(2) 0.6527(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
S2 S 0.3018(7) 0.465(2) 0.5663(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C27 C 0.1277(6) 0.827(3) 0.6126(8) 0.033(3) Uiso 0.088(3) 1 d . . P A 1
H27 H 0.090175 0.787028 0.624143 0.040 Uiso 0.088(3) 1 calc R . P A 1
C28 C 0.1336(6) 0.873(2) 0.5492(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C29 C 0.0853(7) 0.866(3) 0.4998(9) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H29 H 0.047409 0.827543 0.510924 0.040 Uiso 0.088(3) 1 calc R . P A 1
C30 C 0.0924(10) 0.912(3) 0.4378(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H30 H 0.059554 0.908268 0.405575 0.040 Uiso 0.088(3) 1 calc R . P A 1
C31 C 0.1480(11) 0.965(3) 0.4208(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H31 H 0.152719 0.993351 0.376527 0.040 Uiso 0.088(3) 1 calc R . P A 1
C32 C 0.1949(9) 0.977(3) 0.4651(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H32 H 0.231873 1.016096 0.451859 0.040 Uiso 0.088(3) 1 calc R . P A 1
C33 C 0.1903(7) 0.932(2) 0.5313(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C34 C 0.2373(6) 0.945(2) 0.5796(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H34 H 0.274699 0.985780 0.568000 0.040 Uiso 0.088(3) 1 calc R . P A 1
C35 C 0.2313(7) 0.901(2) 0.6433(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C36 C 0.2791(8) 0.916(3) 0.6929(9) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H36 H 0.316902 0.954647 0.681712 0.040 Uiso 0.088(3) 1 calc R . P A 1
C37 C 0.2718(10) 0.876(3) 0.7551(8) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H37 H 0.304265 0.886804 0.787512 0.040 Uiso 0.088(3) 1 calc R . P A 1
C38 C 0.2161(12) 0.817(3) 0.7728(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H38 H 0.210882 0.794574 0.817356 0.040 Uiso 0.088(3) 1 calc R . P A 1
C39 C 0.1699(10) 0.793(3) 0.7268(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
H39 H 0.133695 0.745408 0.739300 0.040 Uiso 0.088(3) 1 calc R . P A 1
C40 C 0.1746(7) 0.838(2) 0.6605(7) 0.033(3) Uiso 0.088(3) 1 d G . P A 1
C1A C 0.16947(13) 0.5014(4) 0.58337(15) 0.0294(9) Uani 0.912(3) 1 d . . P A 2
C2A C 0.12462(16) 0.4242(5) 0.53098(17) 0.0300(9) Uani 0.912(3) 1 d . . P A 2
C3A C 0.20509(16) 0.5156(4) 0.47590(16) 0.0266(9) Uani 0.912(3) 1 d . . P A 2
C4A C 0.22327(13) 0.5576(5) 0.54702(15) 0.0317(9) Uani 0.912(3) 1 d . . P A 2
C5A C 0.24809(15) 0.3765(4) 0.68082(17) 0.0305(9) Uani 0.912(3) 1 d . . P A 2
C6A C 0.26528(18) 0.3740(5) 0.75329(18) 0.0348(10) Uani 0.912(3) 1 d . . P A 2
C7A C 0.34349(17) 0.4811(5) 0.70125(16) 0.0301(9) Uani 0.912(3) 1 d . . P A 2
C8A C 0.29405(15) 0.4332(5) 0.65103(16) 0.0325(9) Uani 0.912(3) 1 d . . P A 2
C9A C 0.11086(15) 0.4398(5) 0.40951(16) 0.0234(8) Uani 0.912(3) 1 d . . P A 2
C10A C 0.05295(16) 0.5000(4) 0.40604(17) 0.0285(9) Uani 0.912(3) 1 d . . P A 2
H10A H 0.036482 0.540956 0.444267 0.034 Uiso 0.912(3) 1 calc R . P A 2
C11A C 0.01921(16) 0.5004(4) 0.34682(18) 0.0324(10) Uani 0.912(3) 1 d . . P A 2
H11A H -0.020692 0.541411 0.343446 0.039 Uiso 0.912(3) 1 calc R . P A 2
C12A C 0.04474(18) 0.4399(5) 0.29276(18) 0.0327(9) Uani 0.912(3) 1 d . . P A 2
C13A C 0.10164(19) 0.3777(5) 0.29590(17) 0.0363(10) Uani 0.912(3) 1 d . . P A 2
H13A H 0.117791 0.335674 0.257629 0.044 Uiso 0.912(3) 1 calc R . P A 2
C14A C 0.13547(17) 0.3764(5) 0.35509(17) 0.0322(9) Uani 0.912(3) 1 d . . P A 2
H14A H 0.175049 0.332527 0.358313 0.039 Uiso 0.912(3) 1 calc R . P A 2
C15A C 0.35969(15) 0.4567(5) 0.82395(16) 0.0310(9) Uani 0.912(3) 1 d . . P A 2
H15A H 0.392065 0.543690 0.816439 0.037 Uiso 0.912(3) 1 calc R . P A 2
C16A C 0.38960(18) 0.2790(5) 0.84430(17) 0.0438(11) Uani 0.912(3) 1 d . . P A 2
H16A H 0.359154 0.183095 0.841043 0.053 Uiso 0.912(3) 1 calc R . P A 2
H16B H 0.405227 0.288155 0.890726 0.053 Uiso 0.912(3) 1 calc R . P A 2
C17A C 0.4403(2) 0.2222(5) 0.80442(19) 0.0552(13) Uani 0.912(3) 1 d . . P A 2
H17A H 0.455137 0.103702 0.820581 0.066 Uiso 0.912(3) 1 calc R . P A 2
H17B H 0.424086 0.206327 0.758430 0.066 Uiso 0.912(3) 1 calc R . P A 2
C18A C 0.49252(17) 0.3513(6) 0.80592(17) 0.0493(12) Uani 0.912(3) 1 d . . P A 2
H18A H 0.477865 0.470102 0.789827 0.059 Uiso 0.912(3) 1 calc R . P A 2
H18B H 0.520646 0.306747 0.775438 0.059 Uiso 0.912(3) 1 calc R . P A 2
C19A C 0.52604(18) 0.3760(5) 0.87337(17) 0.0503(13) Uani 0.912(3) 1 d . . P A 2
H19A H 0.553321 0.273075 0.882267 0.060 Uiso 0.912(3) 1 calc R . P A 2
H19B H 0.497210 0.374956 0.906805 0.060 Uiso 0.912(3) 1 calc R . P A 2
C20A C 0.56182(16) 0.5509(6) 0.87971(18) 0.0552(13) Uani 0.912(3) 1 d . . P A 2
H20A H 0.589877 0.544334 0.919463 0.066 Uiso 0.912(3) 1 calc R . P A 2
H20B H 0.585460 0.562039 0.841688 0.066 Uiso 0.912(3) 1 calc R . P A 2
C21A C 0.52351(15) 0.7185(5) 0.88354(17) 0.0451(11) Uani 0.912(3) 1 d . . P A 2
H21A H 0.547401 0.825846 0.874684 0.054 Uiso 0.912(3) 1 calc R . P A 2
H21B H 0.489933 0.711940 0.849255 0.054 Uiso 0.912(3) 1 calc R . P A 2
C22A C 0.49945(16) 0.7401(5) 0.94919(17) 0.0383(10) Uani 0.912(3) 1 d . . P A 2
H22A H 0.531853 0.783864 0.980792 0.046 Uiso 0.912(3) 1 calc R . P A 2
H22B H 0.487370 0.620186 0.964231 0.046 Uiso 0.912(3) 1 calc R . P A 2
C23A C 0.44685(16) 0.8677(5) 0.95058(17) 0.0421(11) Uani 0.912(3) 1 d . . P A 2
H23A H 0.437062 0.880622 0.996308 0.050 Uiso 0.912(3) 1 calc R . P A 2
H23B H 0.458717 0.987698 0.935414 0.050 Uiso 0.912(3) 1 calc R . P A 2
C24A C 0.39134(16) 0.8075(5) 0.90876(18) 0.0387(10) Uani 0.912(3) 1 d . . P A 2
H24A H 0.360607 0.901755 0.910226 0.046 Uiso 0.912(3) 1 calc R . P A 2
H24B H 0.400952 0.796542 0.862913 0.046 Uiso 0.912(3) 1 calc R . P A 2
C25A C 0.36580(17) 0.6297(5) 0.92971(16) 0.0393(11) Uani 0.912(3) 1 d . . P A 2
H25A H 0.343598 0.651274 0.968302 0.047 Uiso 0.912(3) 1 calc R . P A 2
H25B H 0.398970 0.547173 0.943222 0.047 Uiso 0.912(3) 1 calc R . P A 2
C26A C 0.32470(16) 0.5379(5) 0.87707(16) 0.0394(10) Uani 0.912(3) 1 d . . P A 2
H26A H 0.295888 0.626648 0.857162 0.047 Uiso 0.912(3) 1 calc R . P A 2
H26B H 0.302170 0.441680 0.897142 0.047 Uiso 0.912(3) 1 calc R . P A 2
C27A C 0.14051(14) 0.6763(5) 0.61285(16) 0.0339(10) Uani 0.912(3) 1 d . . P A 2
H27A H 0.105270 0.645951 0.636765 0.041 Uiso 0.912(3) 1 calc R . P A 2
C28A C 0.12429(17) 0.7962(5) 0.55457(16) 0.0310(9) Uani 0.912(3) 1 d . . P A 2
C29A C 0.06739(16) 0.8307(5) 0.52746(19) 0.0405(10) Uani 0.912(3) 1 d . . P A 2
H29A H 0.034091 0.795904 0.549506 0.049 Uiso 0.912(3) 1 calc R . P A 2
C30A C 0.05961(18) 0.9174(5) 0.46729(19) 0.0491(11) Uani 0.912(3) 1 d . . P A 2
H30A H 0.020680 0.940619 0.447853 0.059 Uiso 0.912(3) 1 calc R . P A 2
C31A C 0.1084(2) 0.9702(5) 0.43541(19) 0.0501(12) Uani 0.912(3) 1 d . . P A 2
H31A H 0.102590 1.029485 0.394405 0.060 Uiso 0.912(3) 1 calc R . P A 2
C32A C 0.16466(18) 0.9372(5) 0.46275(18) 0.0436(10) Uani 0.912(3) 1 d . . P A 2
H32A H 0.198024 0.974485 0.441279 0.052 Uiso 0.912(3) 1 calc R . P A 2
C33A C 0.17231(16) 0.8490(5) 0.52208(17) 0.0352(10) Uani 0.912(3) 1 d . . P A 2
C34A C 0.23026(15) 0.7729(5) 0.55237(16) 0.0373(11) Uani 0.912(3) 1 d . . P A 2
H34A H 0.264649 0.816742 0.529498 0.045 Uiso 0.912(3) 1 calc R . P A 2
C35A C 0.23738(16) 0.8185(5) 0.62414(17) 0.0358(10) Uani 0.912(3) 1 d . . P A 2
C36A C 0.28673(16) 0.8932(4) 0.65773(19) 0.0438(11) Uani 0.912(3) 1 d . . P A 2
H36A H 0.320220 0.926165 0.635690 0.053 Uiso 0.912(3) 1 calc R . P A 2
C37A C 0.28647(18) 0.9193(5) 0.7246(2) 0.0475(11) Uani 0.912(3) 1 d . . P A 2
H37A H 0.320097 0.971651 0.748336 0.057 Uiso 0.912(3) 1 calc R . P A 2
C38A C 0.23823(18) 0.8704(5) 0.75706(18) 0.0418(11) Uani 0.912(3) 1 d . . P A 2
H38A H 0.238649 0.891070 0.802689 0.050 Uiso 0.912(3) 1 calc R . P A 2
C39A C 0.18890(16) 0.7909(5) 0.72319(18) 0.0405(11) Uani 0.912(3) 1 d . . P A 2
H39A H 0.155911 0.754484 0.745460 0.049 Uiso 0.912(3) 1 calc R . P A 2
C40A C 0.18884(16) 0.7659(4) 0.65651(18) 0.0347(10) Uani 0.912(3) 1 d . . P A 2
N1A N 0.14669(13) 0.4513(4) 0.47039(13) 0.0248(7) Uani 0.912(3) 1 d . . P A 2
N2A N 0.32349(13) 0.4363(4) 0.76127(14) 0.0317(8) Uani 0.912(3) 1 d . . P A 2
N3A N 0.0092(2) 0.4455(5) 0.22899(19) 0.0554(11) Uani 0.912(3) 1 d . . P A 2
O1A O 0.07698(11) 0.3624(4) 0.53980(13) 0.0356(7) Uani 0.912(3) 1 d . . P A 2
O2A O 0.23561(11) 0.5416(3) 0.43223(11) 0.0361(8) Uani 0.912(3) 1 d . . P A 2
O3A O 0.23534(13) 0.3261(4) 0.79539(13) 0.0460(8) Uani 0.912(3) 1 d . . P A 2
O4A O 0.39144(11) 0.5451(4) 0.69286(12) 0.0379(7) Uani 0.912(3) 1 d . . P A 2
O5A O -0.04445(18) 0.4641(5) 0.22957(18) 0.0836(13) Uani 0.912(3) 1 d . . P A 2
O6A O 0.03513(18) 0.4327(5) 0.18029(16) 0.0853(14) Uani 0.912(3) 1 d . . P A 2
S1A S 0.17857(6) 0.3203(2) 0.64538(7) 0.0338(4) Uani 0.912(3) 1 d . . P A 2
S2A S 0.29583(7) 0.4588(3) 0.56759(8) 0.0426(4) Uani 0.912(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4848 . ?
C1 C4 1.3355 . ?
C1 S1 1.7194 . ?
C2 N1 1.4070 . ?
C2 O1 1.1986 . ?
C3 C4 1.4945 . ?
C3 N1 1.4059 . ?
C3 O2 1.1988 . ?
C4 S2 1.7185 . ?
C5 C6 1.5046 . ?
C5 C8 1.3241 . ?
C5 S1 1.7387 . ?
C6 N2 1.3819 . ?
C6 O3 1.2026 . ?
C7 C8 1.4921 . ?
C7 N2 1.3977 . ?
C7 O4 1.1991 . ?
C8 S2 1.7539 . ?
C9 C10 1.3831 . ?
C9 C14 1.3820 . ?
C9 N1 1.4309 . ?
C10 H10 0.9500 . ?
C10 C11 1.3742 . ?
C11 H11 0.9500 . ?
C11 C12 1.3768 . ?
C12 C13 1.3697 . ?
C12 N3 1.4658 . ?
C13 H13 0.9500 . ?
C13 C14 1.3747 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5164 . ?
C15 C26 1.5343 . ?
C15 N2 1.4745 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5311 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5176 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5283 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5195 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5268 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.5176 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.5298 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5153 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5158 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5219 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2209 . ?
N3 O6 1.2187 . ?
C27 H27 0.9500 . ?
C27 C28 1.3649 . ?
C27 C40 1.3852 . ?
C28 C29 1.4245 . ?
C28 C33 1.4379 . ?
C29 H29 0.9500 . ?
C29 C30 1.3455 . ?
C30 H30 0.9500 . ?
C30 C31 1.3929 . ?
C31 H31 0.9500 . ?
C31 C32 1.3381 . ?
C32 H32 0.9500 . ?
C32 C33 1.4126 . ?
C33 C34 1.3904 . ?
C34 H34 0.9500 . ?
C34 C35 1.3683 . ?
C35 C36 1.4246 . ?
C35 C40 1.4407 . ?
C36 H36 0.9500 . ?
C36 C37 1.3369 . ?
C37 H37 0.9500 . ?
C37 C38 1.4134 . ?
C38 H38 0.9500 . ?
C38 C39 1.3562 . ?
C39 H39 0.9500 . ?
C39 C40 1.4158 . ?
C1A C2A 1.524(4) . ?
C1A C4A 1.543(4) . ?
C1A C27A 1.600(4) . ?
C1A S1A 1.853(3) . ?
C2A N1A 1.398(3) . ?
C2A O1A 1.201(3) . ?
C3A C4A 1.516(4) . ?
C3A N1A 1.401(4) . ?
C3A O2A 1.197(3) . ?
C4A C34A 1.611(4) . ?
C4A S2A 1.814(3) . ?
C5A C6A 1.506(4) . ?
C5A C8A 1.323(4) . ?
C5A S1A 1.725(3) . ?
C6A N2A 1.392(4) . ?
C6A O3A 1.201(3) . ?
C7A C8A 1.496(4) . ?
C7A N2A 1.393(4) . ?
C7A O4A 1.212(3) . ?
C8A S2A 1.730(3) . ?
C9A C10A 1.381(4) . ?
C9A C14A 1.378(4) . ?
C9A N1A 1.431(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.378(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.374(4) . ?
C12A C13A 1.365(4) . ?
C12A N3A 1.476(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.378(4) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.525(4) . ?
C15A C26A 1.530(4) . ?
C15A N2A 1.471(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.529(4) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.521(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.531(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.531(4) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.524(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.509(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.525(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.524(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.520(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.524(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.512(4) . ?
C27A C40A 1.506(4) . ?
C28A C29A 1.381(4) . ?
C28A C33A 1.383(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.392(4) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.391(4) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.367(5) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.382(4) . ?
C33A C34A 1.510(4) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.509(4) . ?
C35A C36A 1.376(4) . ?
C35A C40A 1.391(4) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.389(4) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.379(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.393(5) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.384(4) . ?
N3A O5A 1.223(3) . ?
N3A O6A 1.210(3) . ?

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
C2 C1 S1 118.5 . . ?
C4 C1 C2 109.4 . . ?
C4 C1 S1 132.2 . . ?
N1 C2 C1 105.9 . . ?
O1 C2 C1 126.7 . . ?
O1 C2 N1 127.3 . . ?
N1 C3 C4 105.9 . . ?
O2 C3 C4 126.6 . . ?
O2 C3 N1 127.4 . . ?
C1 C4 C3 108.6 . . ?
C1 C4 S2 131.7 . . ?
C3 C4 S2 119.6 . . ?
C6 C5 S1 119.1 . . ?
C8 C5 C6 108.4 . . ?
C8 C5 S1 132.5 . . ?
N2 C6 C5 106.2 . . ?
O3 C6 C5 126.2 . . ?
O3 C6 N2 127.6 . . ?
N2 C7 C8 106.1 . . ?
O4 C7 C8 127.6 . . ?
O4 C7 N2 126.2 . . ?
C5 C8 C7 108.8 . . ?
C5 C8 S2 130.3 . . ?
C7 C8 S2 120.8 . . ?
C10 C9 N1 119.7 . . ?
C14 C9 C10 120.8 . . ?
C14 C9 N1 119.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.6 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 N3 118.6 . . ?
C13 C12 C11 122.3 . . ?
C13 C12 N3 119.0 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.5 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C26 112.1 . . ?
C26 C15 H15 107.2 . . ?
N2 C15 H15 107.2 . . ?
N2 C15 C16 110.5 . . ?
N2 C15 C26 112.3 . . ?
C15 C16 H16C 108.5 . . ?
C15 C16 H16D 108.5 . . ?
C15 C16 C17 115.2 . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.5 . . ?
C17 C16 H16D 108.5 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.1 . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.4 . . ?
C17 C18 H18D 108.4 . . ?
C17 C18 C19 115.4 . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.4 . . ?
C19 C18 H18D 108.4 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 C18 113.7 . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 114.0 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 H20C 108.8 . . ?
C21 C20 H20D 108.8 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 C20 112.8 . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
C21 C22 C23 115.9 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.5 . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
C23 C24 C25 114.7 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 H24C 108.6 . . ?
C25 C24 H24D 108.6 . . ?
C24 C25 H25C 108.9 . . ?
C24 C25 H25D 108.9 . . ?
C24 C25 C26 113.5 . . ?
H25C C25 H25D 107.7 . . ?
C26 C25 H25C 108.9 . . ?
C26 C25 H25D 108.9 . . ?
C15 C26 H26C 109.2 . . ?
C15 C26 H26D 109.2 . . ?
C25 C26 C15 112.2 . . ?
C25 C26 H26C 109.2 . . ?
C25 C26 H26D 109.2 . . ?
H26C C26 H26D 107.9 . . ?
C2 N1 C9 124.1 . . ?
C3 N1 C2 110.1 . . ?
C3 N1 C9 125.7 . . ?
C6 N2 C7 110.3 . . ?
C6 N2 C15 126.1 . . ?
C7 N2 C15 123.6 . . ?
O5 N3 C12 118.7 . . ?
O6 N3 C12 118.1 . . ?
O6 N3 O5 123.2 . . ?
C1 S1 C5 96.1 . . ?
C4 S2 C8 96.6 . . ?
C28 C27 H27 119.0 . . ?
C28 C27 C40 122.0 . . ?
C40 C27 H27 119.0 . . ?
C27 C28 C29 122.4 . . ?
C27 C28 C33 119.3 . . ?
C29 C28 C33 118.4 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 117.6 . . ?
C34 C33 C28 118.7 . . ?
C34 C33 C32 123.7 . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.1 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 122.2 . . ?
C34 C35 C40 118.8 . . ?
C36 C35 C40 119.0 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.3 . . ?
C40 C39 H39 119.3 . . ?
C27 C40 C35 119.1 . . ?
C27 C40 C39 123.5 . . ?
C39 C40 C35 117.4 . . ?
C2A C1A C4A 105.3(3) . . ?
C2A C1A C27A 107.7(3) . . ?
C2A C1A S1A 103.8(2) . . ?
C4A C1A C27A 109.4(3) . . ?
C4A C1A S1A 119.1(2) . . ?
C27A C1A S1A 110.7(2) . . ?
N1A C2A C1A 107.9(3) . . ?
O1A C2A C1A 126.0(3) . . ?
O1A C2A N1A 126.0(3) . . ?
N1A C3A C4A 108.7(3) . . ?
O2A C3A C4A 124.4(3) . . ?
O2A C3A N1A 126.8(3) . . ?
C1A C4A C34A 108.3(2) . . ?
C1A C4A S2A 121.0(2) . . ?
C3A C4A C1A 104.7(3) . . ?
C3A C4A C34A 106.7(3) . . ?
C3A C4A S2A 107.6(2) . . ?
C34A C4A S2A 107.8(2) . . ?
C6A C5A S1A 124.0(3) . . ?
C8A C5A C6A 108.6(3) . . ?
C8A C5A S1A 127.4(3) . . ?
N2A C6A C5A 105.6(3) . . ?
O3A C6A C5A 127.2(3) . . ?
O3A C6A N2A 127.1(3) . . ?
N2A C7A C8A 105.8(3) . . ?
O4A C7A C8A 128.2(3) . . ?
O4A C7A N2A 126.0(3) . . ?
C5A C8A C7A 109.1(3) . . ?
C5A C8A S2A 125.7(3) . . ?
C7A C8A S2A 125.1(2) . . ?
C10A C9A N1A 119.1(3) . . ?
C14A C9A C10A 121.4(3) . . ?
C14A C9A N1A 119.5(3) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A C9A 119.6(3) . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A H11A 120.8 . . ?
C12A C11A C10A 118.3(3) . . ?
C12A C11A H11A 120.8 . . ?
C11A C12A N3A 118.3(3) . . ?
C13A C12A C11A 122.5(3) . . ?
C13A C12A N3A 119.2(3) . . ?
C12A C13A H13A 120.3 . . ?
C12A C13A C14A 119.4(3) . . ?
C14A C13A H13A 120.3 . . ?
C9A C14A C13A 118.8(3) . . ?
C9A C14A H14A 120.6 . . ?
C13A C14A H14A 120.6 . . ?
C16A C15A H15A 106.8 . . ?
C16A C15A C26A 113.0(3) . . ?
C26A C15A H15A 106.8 . . ?
N2A C15A H15A 106.8 . . ?
N2A C15A C16A 110.5(3) . . ?
N2A C15A C26A 112.5(3) . . ?
C15A C16A H16A 108.4 . . ?
C15A C16A H16B 108.4 . . ?
C15A C16A C17A 115.4(3) . . ?
H16A C16A H16B 107.5 . . ?
C17A C16A H16A 108.4 . . ?
C17A C16A H16B 108.4 . . ?
C16A C17A H17A 108.3 . . ?
C16A C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A C16A 115.8(3) . . ?
C18A C17A H17A 108.3 . . ?
C18A C17A H17B 108.3 . . ?
C17A C18A H18A 108.6 . . ?
C17A C18A H18B 108.6 . . ?
C17A C18A C19A 114.5(3) . . ?
H18A C18A H18B 107.6 . . ?
C19A C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
C18A C19A H19A 108.9 . . ?
C18A C19A H19B 108.9 . . ?
C18A C19A C20A 113.2(3) . . ?
H19A C19A H19B 107.7 . . ?
C20A C19A H19A 108.9 . . ?
C20A C19A H19B 108.9 . . ?
C19A C20A H20A 108.9 . . ?
C19A C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A C19A 113.6(3) . . ?
C21A C20A H20A 108.9 . . ?
C21A C20A H20B 108.9 . . ?
C20A C21A H21A 109.1 . . ?
C20A C21A H21B 109.1 . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A C20A 112.7(3) . . ?
C22A C21A H21A 109.1 . . ?
C22A C21A H21B 109.1 . . ?
C21A C22A H22A 108.4 . . ?
C21A C22A H22B 108.4 . . ?
C21A C22A C23A 115.4(3) . . ?
H22A C22A H22B 107.5 . . ?
C23A C22A H22A 108.4 . . ?
C23A C22A H22B 108.4 . . ?
C22A C23A H23A 108.7 . . ?
C22A C23A H23B 108.7 . . ?
H23A C23A H23B 107.6 . . ?
C24A C23A C22A 114.3(3) . . ?
C24A C23A H23A 108.7 . . ?
C24A C23A H23B 108.7 . . ?
C23A C24A H24A 108.7 . . ?
C23A C24A H24B 108.7 . . ?
H24A C24A H24B 107.6 . . ?
C25A C24A C23A 114.3(3) . . ?
C25A C24A H24A 108.7 . . ?
C25A C24A H24B 108.7 . . ?
C24A C25A H25A 108.7 . . ?
C24A C25A H25B 108.7 . . ?
C24A C25A C26A 114.3(3) . . ?
H25A C25A H25B 107.6 . . ?
C26A C25A H25A 108.7 . . ?
C26A C25A H25B 108.7 . . ?
C15A C26A H26A 109.4 . . ?
C15A C26A H26B 109.4 . . ?
C25A C26A C15A 111.2(3) . . ?
C25A C26A H26A 109.4 . . ?
C25A C26A H26B 109.4 . . ?
H26A C26A H26B 108.0 . . ?
C1A C27A H27A 112.0 . . ?
C28A C27A C1A 104.9(2) . . ?
C28A C27A H27A 112.0 . . ?
C40A C27A C1A 106.6(3) . . ?
C40A C27A H27A 112.0 . . ?
C40A C27A C28A 108.8(3) . . ?
C29A C28A C27A 125.5(3) . . ?
C29A C28A C33A 119.8(3) . . ?
C33A C28A C27A 113.9(3) . . ?
C28A C29A H29A 120.5 . . ?
C28A C29A C30A 118.9(3) . . ?
C30A C29A H29A 120.5 . . ?
C29A C30A H30A 119.7 . . ?
C31A C30A C29A 120.5(4) . . ?
C31A C30A H30A 119.7 . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.4(4) . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A H32A 120.5 . . ?
C31A C32A C33A 119.1(4) . . ?
C33A C32A H32A 120.5 . . ?
C28A C33A C34A 112.7(3) . . ?
C32A C33A C28A 121.3(3) . . ?
C32A C33A C34A 125.2(3) . . ?
C4A C34A H34A 111.6 . . ?
C33A C34A C4A 105.5(3) . . ?
C33A C34A H34A 111.6 . . ?
C35A C34A C4A 106.9(3) . . ?
C35A C34A C33A 109.3(3) . . ?
C35A C34A H34A 111.6 . . ?
C36A C35A C34A 126.3(3) . . ?
C36A C35A C40A 120.9(3) . . ?
C40A C35A C34A 112.7(3) . . ?
C35A C36A H36A 120.7 . . ?
C35A C36A C37A 118.5(3) . . ?
C37A C36A H36A 120.7 . . ?
C36A C37A H37A 119.4 . . ?
C38A C37A C36A 121.1(4) . . ?
C38A C37A H37A 119.4 . . ?
C37A C38A H38A 119.9 . . ?
C37A C38A C39A 120.2(3) . . ?
C39A C38A H38A 119.9 . . ?
C38A C39A H39A 120.6 . . ?
C40A C39A C38A 118.8(3) . . ?
C40A C39A H39A 120.6 . . ?
C35A C40A C27A 113.7(3) . . ?
C39A C40A C27A 125.8(3) . . ?
C39A C40A C35A 120.4(3) . . ?
C2A N1A C3A 112.8(3) . . ?
C2A N1A C9A 123.4(3) . . ?
C3A N1A C9A 123.2(2) . . ?
C6A N2A C7A 110.8(3) . . ?
C6A N2A C15A 125.7(3) . . ?
C7A N2A C15A 123.5(3) . . ?
O5A N3A C12A 117.2(3) . . ?
O6A N3A C12A 117.8(3) . . ?
O6A N3A O5A 125.0(4) . . ?
C5A S1A C1A 98.93(15) . . ?
C8A S2A C4A 100.03(15) . . ?

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
C1 C2 N1 C3 -3.4 . . . . ?
C1 C2 N1 C9 174.1 . . . . ?
C1 C4 S2 C8 -6.4 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.5 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 C2 O1 178.1 . . . . ?
C4 C1 S1 C5 3.5 . . . . ?
C4 C3 N1 C2 3.2 . . . . ?
C4 C3 N1 C9 -174.3 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 -179.6 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.9 . . . . ?
C6 C5 C8 S2 176.0 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 N2 1.3 . . . . ?
C8 C5 C6 O3 -177.8 . . . . ?
C8 C5 S1 C1 -2.3 . . . . ?
C8 C7 N2 C6 -0.9 . . . . ?
C8 C7 N2 C15 178.5 . . . . ?
C9 C10 C11 C12 -0.5 . . . . ?
C10 C9 C14 C13 0.5 . . . . ?
C10 C9 N1 C2 33.7 . . . . ?
C10 C9 N1 C3 -149.2 . . . . ?
C10 C11 C12 C13 0.5 . . . . ?
C10 C11 C12 N3 -178.3 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -13.1 . . . . ?
C11 C12 N3 O6 167.4 . . . . ?
C12 C13 C14 C9 -0.5 . . . . ?
C13 C12 N3 O5 168.1 . . . . ?
C13 C12 N3 O6 -11.4 . . . . ?
C14 C9 C10 C11 0.1 . . . . ?
C14 C9 N1 C2 -146.3 . . . . ?
C14 C9 N1 C3 30.7 . . . . ?
C15 C16 C17 C18 61.4 . . . . ?
C16 C15 C26 C25 78.1 . . . . ?
C16 C15 N2 C6 84.3 . . . . ?
C16 C15 N2 C7 -95.0 . . . . ?
C16 C17 C18 C19 62.1 . . . . ?
C17 C18 C19 C20 -160.7 . . . . ?
C18 C19 C20 C21 73.7 . . . . ?
C19 C20 C21 C22 74.4 . . . . ?
C20 C21 C22 C23 -158.6 . . . . ?
C21 C22 C23 C24 64.0 . . . . ?
C22 C23 C24 C25 61.5 . . . . ?
C23 C24 C25 C26 -161.7 . . . . ?
C24 C25 C26 C15 73.4 . . . . ?
C26 C15 C16 C17 -159.4 . . . . ?
C26 C15 N2 C6 -41.7 . . . . ?
C26 C15 N2 C7 139.1 . . . . ?
N1 C3 C4 C1 -1.7 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -179.9 . . . . ?
N1 C9 C14 C13 -179.5 . . . . ?
N2 C7 C8 C5 1.8 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 74.5 . . . . ?
N2 C15 C26 C25 -156.8 . . . . ?
N3 C12 C13 C14 178.8 . . . . ?
O1 C2 N1 C3 -179.1 . . . . ?
O1 C2 N1 C9 -1.7 . . . . ?
O2 C3 C4 C1 -177.6 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 1.6 . . . . ?
O3 C6 N2 C7 178.9 . . . . ?
O3 C6 N2 C15 -0.5 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.6 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 -1.5 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C6 O3 2.1 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.8 . . . . ?
C27 C28 C29 C30 179.8 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -1.3 . . . . ?
C28 C27 C40 C35 0.7 . . . . ?
C28 C27 C40 C39 179.5 . . . . ?
C28 C29 C30 C31 1.1 . . . . ?
C28 C33 C34 C35 0.7 . . . . ?
C29 C28 C33 C32 -1.2 . . . . ?
C29 C28 C33 C34 178.0 . . . . ?
C29 C30 C31 C32 -2.1 . . . . ?
C30 C31 C32 C33 1.3 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -178.9 . . . . ?
C32 C33 C34 C35 179.9 . . . . ?
C33 C28 C29 C30 0.5 . . . . ?
C33 C34 C35 C36 -179.4 . . . . ?
C33 C34 C35 C40 0.6 . . . . ?
C34 C35 C36 C37 178.5 . . . . ?
C34 C35 C40 C27 -1.3 . . . . ?
C34 C35 C40 C39 179.9 . . . . ?
C35 C36 C37 C38 0.2 . . . . ?
C36 C35 C40 C27 178.7 . . . . ?
C36 C35 C40 C39 -0.2 . . . . ?
C36 C37 C38 C39 2.9 . . . . ?
C37 C38 C39 C40 -4.6 . . . . ?
C38 C39 C40 C27 -175.6 . . . . ?
C38 C39 C40 C35 3.2 . . . . ?
C40 C27 C28 C29 -178.7 . . . . ?
C40 C27 C28 C33 0.6 . . . . ?
C40 C35 C36 C37 -1.5 . . . . ?
C1A C2A N1A C3A 8.3(3) . . . . ?
C1A C2A N1A C9A -163.2(3) . . . . ?
C1A C4A C34A C33A -58.6(3) . . . . ?
C1A C4A C34A C35A 57.7(3) . . . . ?
C1A C4A S2A C8A -35.2(3) . . . . ?
C1A C27A C28A C29A 108.4(3) . . . . ?
C1A C27A C28A C33A -61.4(3) . . . . ?
C1A C27A C40A C35A 60.2(4) . . . . ?
C1A C27A C40A C39A -117.1(4) . . . . ?
C2A C1A C4A C3A 2.0(3) . . . . ?
C2A C1A C4A C34A 115.5(3) . . . . ?
C2A C1A C4A S2A -119.5(3) . . . . ?
C2A C1A C27A C28A -56.0(3) . . . . ?
C2A C1A C27A C40A -171.3(3) . . . . ?
C2A C1A S1A C5A 156.1(2) . . . . ?
C3A C4A C34A C33A 53.6(3) . . . . ?
C3A C4A C34A C35A 170.0(3) . . . . ?
C3A C4A S2A C8A -155.3(2) . . . . ?
C4A C1A C2A N1A -6.0(3) . . . . ?
C4A C1A C2A O1A 178.6(3) . . . . ?
C4A C1A C27A C28A 58.0(3) . . . . ?
C4A C1A C27A C40A -57.3(3) . . . . ?
C4A C1A S1A C5A 39.4(3) . . . . ?
C4A C3A N1A C2A -7.0(3) . . . . ?
C4A C3A N1A C9A 164.5(3) . . . . ?
C4A C34A C35A C36A 115.6(4) . . . . ?
C4A C34A C35A C40A -60.4(3) . . . . ?
C5A C6A N2A C7A 1.4(3) . . . . ?
C5A C6A N2A C15A -179.6(3) . . . . ?
C5A C8A S2A C4A 41.6(3) . . . . ?
C6A C5A C8A C7A -2.9(4) . . . . ?
C6A C5A C8A S2A -179.9(2) . . . . ?
C6A C5A S1A C1A 137.7(3) . . . . ?
C7A C8A S2A C4A -135.0(3) . . . . ?
C8A C5A C6A N2A 1.0(4) . . . . ?
C8A C5A C6A O3A -178.1(3) . . . . ?
C8A C5A S1A C1A -40.0(3) . . . . ?
C8A C7A N2A C6A -3.1(3) . . . . ?
C8A C7A N2A C15A 177.9(3) . . . . ?
C9A C10A C11A C12A 0.1(5) . . . . ?
C10A C9A C14A C13A 1.6(5) . . . . ?
C10A C9A N1A C2A 36.2(4) . . . . ?
C10A C9A N1A C3A -134.5(3) . . . . ?
C10A C11A C12A C13A 0.9(5) . . . . ?
C10A C11A C12A N3A -178.2(3) . . . . ?
C11A C12A C13A C14A -0.7(5) . . . . ?
C11A C12A N3A O5A -16.3(5) . . . . ?
C11A C12A N3A O6A 163.2(3) . . . . ?
C12A C13A C14A C9A -0.6(5) . . . . ?
C13A C12A N3A O5A 164.6(3) . . . . ?
C13A C12A N3A O6A -15.9(5) . . . . ?
C14A C9A C10A C11A -1.3(5) . . . . ?
C14A C9A N1A C2A -146.6(3) . . . . ?
C14A C9A N1A C3A 42.8(4) . . . . ?
C15A C16A C17A C18A 60.4(4) . . . . ?
C16A C15A C26A C25A 78.2(3) . . . . ?
C16A C15A N2A C6A 84.9(4) . . . . ?
C16A C15A N2A C7A -96.3(3) . . . . ?
C16A C17A C18A C19A 63.5(4) . . . . ?
C17A C18A C19A C20A -158.5(3) . . . . ?
C18A C19A C20A C21A 72.7(4) . . . . ?
C19A C20A C21A C22A 75.0(4) . . . . ?
C20A C21A C22A C23A -162.1(3) . . . . ?
C21A C22A C23A C24A 63.6(4) . . . . ?
C22A C23A C24A C25A 62.2(4) . . . . ?
C23A C24A C25A C26A -160.4(3) . . . . ?
C24A C25A C26A C15A 73.4(4) . . . . ?
C26A C15A C16A C17A -161.0(3) . . . . ?
C26A C15A N2A C6A -42.5(4) . . . . ?
C26A C15A N2A C7A 136.4(3) . . . . ?
C27A C1A C2A N1A 110.6(3) . . . . ?
C27A C1A C2A O1A -64.7(4) . . . . ?
C27A C1A C4A C3A -113.5(3) . . . . ?
C27A C1A C4A C34A 0.0(3) . . . . ?
C27A C1A C4A S2A 125.0(3) . . . . ?
C27A C1A S1A C5A -88.6(2) . . . . ?
C27A C28A C29A C30A -168.7(3) . . . . ?
C27A C28A C33A C32A 170.8(3) . . . . ?
C27A C28A C33A C34A 0.4(4) . . . . ?
C28A C27A C40A C35A -52.4(4) . . . . ?
C28A C27A C40A C39A 130.3(4) . . . . ?
C28A C29A C30A C31A -0.8(5) . . . . ?
C28A C33A C34A C4A 61.1(3) . . . . ?
C28A C33A C34A C35A -53.6(4) . . . . ?
C29A C28A C33A C32A 0.4(5) . . . . ?
C29A C28A C33A C34A -170.0(3) . . . . ?
C29A C30A C31A C32A 0.1(6) . . . . ?
C30A C31A C32A C33A 0.7(5) . . . . ?
C31A C32A C33A C28A -1.0(5) . . . . ?
C31A C32A C33A C34A 168.1(3) . . . . ?
C32A C33A C34A C4A -108.8(4) . . . . ?
C32A C33A C34A C35A 136.5(3) . . . . ?
C33A C28A C29A C30A 0.5(5) . . . . ?
C33A C34A C35A C36A -130.6(4) . . . . ?
C33A C34A C35A C40A 53.4(4) . . . . ?
C34A C4A S2A C8A 90.0(2) . . . . ?
C34A C35A C36A C37A -177.3(3) . . . . ?
C34A C35A C40A C27A -0.1(4) . . . . ?
C34A C35A C40A C39A 177.4(3) . . . . ?
C35A C36A C37A C38A 0.5(5) . . . . ?
C36A C35A C40A C27A -176.3(3) . . . . ?
C36A C35A C40A C39A 1.2(5) . . . . ?
C36A C37A C38A C39A 1.0(5) . . . . ?
C37A C38A C39A C40A -1.4(5) . . . . ?
C38A C39A C40A C27A 177.6(3) . . . . ?
C38A C39A C40A C35A 0.4(5) . . . . ?
C40A C27A C28A C29A -137.9(3) . . . . ?
C40A C27A C28A C33A 52.3(4) . . . . ?
C40A C35A C36A C37A -1.6(5) . . . . ?
N1A C3A C4A C1A 2.7(3) . . . . ?
N1A C3A C4A C34A -111.9(3) . . . . ?
N1A C3A C4A S2A 132.7(2) . . . . ?
N1A C9A C10A C11A 175.9(3) . . . . ?
N1A C9A C14A C13A -175.6(3) . . . . ?
N2A C7A C8A C5A 3.8(4) . . . . ?
N2A C7A C8A S2A -179.2(2) . . . . ?
N2A C15A C16A C17A 71.9(4) . . . . ?
N2A C15A C26A C25A -155.9(3) . . . . ?
N3A C12A C13A C14A 178.4(3) . . . . ?
O1A C2A N1A C3A -176.4(3) . . . . ?
O1A C2A N1A C9A 12.2(5) . . . . ?
O2A C3A C4A C1A 179.8(3) . . . . ?
O2A C3A C4A C34A 65.2(4) . . . . ?
O2A C3A C4A S2A -50.3(4) . . . . ?
O2A C3A N1A C2A 176.0(3) . . . . ?
O2A C3A N1A C9A -12.5(5) . . . . ?
O3A C6A N2A C7A -179.5(3) . . . . ?
O3A C6A N2A C15A -0.5(5) . . . . ?
O4A C7A C8A C5A -176.4(3) . . . . ?
O4A C7A C8A S2A 0.6(5) . . . . ?
O4A C7A N2A C6A 177.1(3) . . . . ?
O4A C7A N2A C15A -1.9(5) . . . . ?
S1A C1A C2A N1A -132.0(2) . . . . ?
S1A C1A C2A O1A 52.7(4) . . . . ?
S1A C1A C4A C3A 117.8(3) . . . . ?
S1A C1A C4A C34A -128.7(2) . . . . ?
S1A C1A C4A S2A -3.7(4) . . . . ?
S1A C1A C27A C28A -168.8(2) . . . . ?
S1A C1A C27A C40A 75.9(3) . . . . ?
S1A C5A C6A N2A -177.1(2) . . . . ?
S1A C5A C6A O3A 3.8(5) . . . . ?
S1A C5A C8A C7A 175.1(2) . . . . ?
S1A C5A C8A S2A -1.9(5) . . . . ?
S2A C4A C34A C33A 168.9(2) . . . . ?
S2A C4A C34A C35A -74.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_104h_17db15_dabna_104h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006421'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.05(C26 H27 N3 O6 S2), 0.05(C14 H10), 0.95(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.667(2)
_cell_length_b                   7.4497(8)
_cell_length_c                   20.5637(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.068(5)
_cell_angle_gamma                90
_cell_volume                     3458.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.66
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.1380
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19646
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.804
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2815
_reflns_number_total             5951
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      0.843
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=Uiso(C6)=Uiso(C7)=Uiso(C8)=
 Uiso(C9)=Uiso(C10)=Uiso(C11)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=Uiso(C16)=
 Uiso(C17)=Uiso(C18)=Uiso(C19)=Uiso(C20)=Uiso(C21)=Uiso(C22)=Uiso(C23)=
 Uiso(C24)=Uiso(C25)=Uiso(C26)=Uiso(N1)=Uiso(N2)=Uiso(N3)=Uiso(O1)=Uiso(O2)=
 Uiso(O3)=Uiso(O4)=Uiso(O5)=Uiso(O6)=Uiso(S1)=Uiso(S2)=Uiso(C27)=Uiso(C28)=
 Uiso(C29)=Uiso(C30)=Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=
 Uiso(C36)=Uiso(C37)=Uiso(C38)=Uiso(C39)=Uiso(C40)=FVAR(2)
3.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
3.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1813(8) 0.408(2) 0.5700(10) 0.022(4) Uiso 0.050(2) 1 d . . P A 1
C2 C 0.1276(9) 0.405(3) 0.5229(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C3 C 0.2094(10) 0.461(3) 0.4670(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C4 C 0.2289(9) 0.441(3) 0.5380(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C5 C 0.2468(8) 0.411(2) 0.6790(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C6 C 0.2650(9) 0.404(3) 0.7512(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C7 C 0.3463(8) 0.470(3) 0.6976(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C8 C 0.2944(8) 0.446(2) 0.6482(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C9 C 0.1107(11) 0.422(3) 0.4009(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C10 C 0.0524(11) 0.478(3) 0.3988(12) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H10 H 0.036907 0.522341 0.437079 0.027 Uiso 0.050(2) 1 calc R . P A 1
C11 C 0.0167(12) 0.469(4) 0.3411(13) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H11 H -0.023569 0.505325 0.339121 0.027 Uiso 0.050(2) 1 calc R . P A 1
C12 C 0.0406(14) 0.405(4) 0.2864(12) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C13 C 0.0984(14) 0.349(5) 0.2877(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H13 H 0.113782 0.305746 0.249192 0.027 Uiso 0.050(2) 1 calc R . P A 1
C14 C 0.1339(12) 0.357(4) 0.3455(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H14 H 0.173896 0.318525 0.347403 0.027 Uiso 0.050(2) 1 calc R . P A 1
C15 C 0.3628(10) 0.448(3) 0.8207(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H15 H 0.398654 0.520323 0.812913 0.027 Uiso 0.050(2) 1 calc R . P A 1
C16 C 0.3841(11) 0.261(3) 0.8410(12) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H16C H 0.349788 0.178272 0.836523 0.027 Uiso 0.050(2) 1 calc R . P A 1
H16D H 0.398922 0.264011 0.887719 0.027 Uiso 0.050(2) 1 calc R . P A 1
C17 C 0.4329(11) 0.184(3) 0.8021(14) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H17C H 0.441777 0.060342 0.817502 0.027 Uiso 0.050(2) 1 calc R . P A 1
H17D H 0.417546 0.176698 0.755593 0.027 Uiso 0.050(2) 1 calc R . P A 1
C18 C 0.4902(10) 0.291(4) 0.8069(14) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H18C H 0.481408 0.413853 0.790583 0.027 Uiso 0.050(2) 1 calc R . P A 1
H18D H 0.517447 0.235124 0.777705 0.027 Uiso 0.050(2) 1 calc R . P A 1
C19 C 0.5223(11) 0.305(4) 0.8754(15) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H19C H 0.492564 0.320579 0.907391 0.027 Uiso 0.050(2) 1 calc R . P A 1
H19D H 0.543436 0.190520 0.885824 0.027 Uiso 0.050(2) 1 calc R . P A 1
C20 C 0.5667(11) 0.459(5) 0.8832(15) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H20C H 0.591740 0.455728 0.846186 0.027 Uiso 0.050(2) 1 calc R . P A 1
H20D H 0.592808 0.439547 0.923785 0.027 Uiso 0.050(2) 1 calc R . P A 1
C21 C 0.5381(12) 0.644(5) 0.8860(14) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H21C H 0.568046 0.736708 0.878563 0.027 Uiso 0.050(2) 1 calc R . P A 1
H21D H 0.505864 0.653773 0.850392 0.027 Uiso 0.050(2) 1 calc R . P A 1
C22 C 0.5130(13) 0.680(4) 0.9507(14) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H22C H 0.546027 0.714981 0.982993 0.027 Uiso 0.050(2) 1 calc R . P A 1
H22D H 0.496047 0.567166 0.966118 0.027 Uiso 0.050(2) 1 calc R . P A 1
C23 C 0.4653(15) 0.826(4) 0.9499(14) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H23C H 0.455209 0.846730 0.995168 0.027 Uiso 0.050(2) 1 calc R . P A 1
H23D H 0.481871 0.939485 0.934126 0.027 Uiso 0.050(2) 1 calc R . P A 1
C24 C 0.4088(14) 0.783(4) 0.9076(13) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H24C H 0.418654 0.766593 0.862008 0.027 Uiso 0.050(2) 1 calc R . P A 1
H24D H 0.381690 0.887109 0.908212 0.027 Uiso 0.050(2) 1 calc R . P A 1
C25 C 0.3763(13) 0.617(4) 0.9281(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H25C H 0.355055 0.646735 0.966736 0.027 Uiso 0.050(2) 1 calc R . P A 1
H25D H 0.405771 0.522660 0.941284 0.027 Uiso 0.050(2) 1 calc R . P A 1
C26 C 0.3321(11) 0.542(4) 0.8748(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H26C H 0.307452 0.641849 0.855388 0.027 Uiso 0.050(2) 1 calc R . P A 1
H26D H 0.305511 0.456211 0.894341 0.027 Uiso 0.050(2) 1 calc R . P A 1
N1 N 0.1478(10) 0.432(3) 0.4609(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
N2 N 0.3250(9) 0.441(3) 0.7585(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
N3 N 0.0031(15) 0.399(5) 0.2245(13) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
O1 O 0.0777(9) 0.375(3) 0.5352(12) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
O2 O 0.2408(11) 0.486(4) 0.4238(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
O3 O 0.2332(10) 0.370(4) 0.7934(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
O4 O 0.3963(8) 0.507(3) 0.6879(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
O5 O -0.0503(15) 0.420(5) 0.2253(15) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
O6 O 0.0270(17) 0.373(6) 0.1745(12) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
S1 S 0.1729(8) 0.374(3) 0.6514(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
S2 S 0.3029(9) 0.459(3) 0.5644(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C27 C 0.1288(10) 0.817(4) 0.6149(12) 0.022(4) Uiso 0.050(2) 1 d . . P A 1
H27 H 0.092345 0.773467 0.628334 0.027 Uiso 0.050(2) 1 calc R . P A 1
C28 C 0.1319(9) 0.863(3) 0.5511(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C29 C 0.0820(11) 0.851(5) 0.5038(14) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H29 H 0.045092 0.810346 0.516820 0.027 Uiso 0.050(2) 1 calc R . P A 1
C30 C 0.0863(13) 0.898(5) 0.4412(13) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H30 H 0.052481 0.891762 0.410480 0.027 Uiso 0.050(2) 1 calc R . P A 1
C31 C 0.1404(15) 0.955(5) 0.4215(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H31 H 0.143254 0.984175 0.376880 0.027 Uiso 0.050(2) 1 calc R . P A 1
C32 C 0.1887(13) 0.971(5) 0.4638(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H32 H 0.224626 1.013326 0.448693 0.027 Uiso 0.050(2) 1 calc R . P A 1
C33 C 0.1871(10) 0.927(3) 0.5304(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C34 C 0.2356(9) 0.943(4) 0.5767(12) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H34 H 0.271950 0.986637 0.563198 0.027 Uiso 0.050(2) 1 calc R . P A 1
C35 C 0.2324(10) 0.899(3) 0.6408(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C36 C 0.2818(12) 0.917(5) 0.6884(13) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H36 H 0.318540 0.959121 0.675280 0.027 Uiso 0.050(2) 1 calc R . P A 1
C37 C 0.2772(16) 0.877(5) 0.7511(13) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H37 H 0.310588 0.890459 0.782075 0.027 Uiso 0.050(2) 1 calc R . P A 1
C38 C 0.2230(18) 0.814(5) 0.7715(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H38 H 0.219665 0.790947 0.816449 0.027 Uiso 0.050(2) 1 calc R . P A 1
C39 C 0.1754(16) 0.786(5) 0.7275(11) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
H39 H 0.140363 0.735552 0.741850 0.027 Uiso 0.050(2) 1 calc R . P A 1
C40 C 0.1772(11) 0.831(4) 0.6608(10) 0.022(4) Uiso 0.050(2) 1 d G . P A 1
C1A C 0.16966(12) 0.5010(4) 0.58360(13) 0.0298(9) Uani 0.950(2) 1 d . . P A 2
C2A C 0.12521(14) 0.4252(4) 0.53110(15) 0.0328(9) Uani 0.950(2) 1 d . . P A 2
C3A C 0.20530(13) 0.5149(4) 0.47605(15) 0.0292(8) Uani 0.950(2) 1 d . . P A 2
C4A C 0.22325(11) 0.5591(5) 0.54684(13) 0.0292(8) Uani 0.950(2) 1 d . . P A 2
C5A C 0.24845(13) 0.3759(4) 0.68103(15) 0.0325(9) Uani 0.950(2) 1 d . . P A 2
C6A C 0.26558(15) 0.3735(5) 0.75311(16) 0.0376(9) Uani 0.950(2) 1 d . . P A 2
C7A C 0.34353(14) 0.4803(4) 0.70071(15) 0.0335(9) Uani 0.950(2) 1 d . . P A 2
C8A C 0.29424(14) 0.4326(4) 0.65084(15) 0.0351(9) Uani 0.950(2) 1 d . . P A 2
C9A C 0.11110(14) 0.4379(4) 0.40922(15) 0.0268(8) Uani 0.950(2) 1 d . . P A 2
C10A C 0.05324(14) 0.4988(5) 0.40562(16) 0.0340(9) Uani 0.950(2) 1 d . . P A 2
H10A H 0.036775 0.540830 0.443710 0.041 Uiso 0.950(2) 1 calc R . P A 2
C11A C 0.01984(14) 0.4982(4) 0.34668(17) 0.0364(9) Uani 0.950(2) 1 d . . P A 2
H11A H -0.020161 0.537721 0.343542 0.044 Uiso 0.950(2) 1 calc R . P A 2
C12A C 0.04505(16) 0.4397(5) 0.29244(16) 0.0359(9) Uani 0.950(2) 1 d . . P A 2
C13A C 0.10186(16) 0.3761(5) 0.29526(16) 0.0389(10) Uani 0.950(2) 1 d . . P A 2
H13A H 0.117887 0.333660 0.256962 0.047 Uiso 0.950(2) 1 calc R . P A 2
C14A C 0.13552(14) 0.3745(4) 0.35453(15) 0.0343(9) Uani 0.950(2) 1 d . . P A 2
H14A H 0.174989 0.330329 0.357651 0.041 Uiso 0.950(2) 1 calc R . P A 2
C15A C 0.36001(13) 0.4567(5) 0.82393(14) 0.0323(8) Uani 0.950(2) 1 d . . P A 2
H15A H 0.392587 0.542680 0.816365 0.039 Uiso 0.950(2) 1 calc R . P A 2
C16A C 0.38910(16) 0.2784(5) 0.84458(16) 0.0474(10) Uani 0.950(2) 1 d . . P A 2
H16A H 0.358441 0.183391 0.841241 0.057 Uiso 0.950(2) 1 calc R . P A 2
H16B H 0.404657 0.287120 0.891000 0.057 Uiso 0.950(2) 1 calc R . P A 2
C17A C 0.43968(17) 0.2216(5) 0.80434(16) 0.0550(12) Uani 0.950(2) 1 d . . P A 2
H17A H 0.454431 0.102977 0.820277 0.066 Uiso 0.950(2) 1 calc R . P A 2
H17B H 0.423446 0.206250 0.758382 0.066 Uiso 0.950(2) 1 calc R . P A 2
C18A C 0.49199(15) 0.3500(5) 0.80581(16) 0.0508(11) Uani 0.950(2) 1 d . . P A 2
H18A H 0.477432 0.468642 0.789755 0.061 Uiso 0.950(2) 1 calc R . P A 2
H18B H 0.520008 0.305352 0.775223 0.061 Uiso 0.950(2) 1 calc R . P A 2
C19A C 0.52572(16) 0.3748(5) 0.87331(16) 0.0536(12) Uani 0.950(2) 1 d . . P A 2
H19A H 0.496928 0.374695 0.906812 0.064 Uiso 0.950(2) 1 calc R . P A 2
H19B H 0.552621 0.271296 0.882211 0.064 Uiso 0.950(2) 1 calc R . P A 2
C20A C 0.56214(14) 0.5484(6) 0.87984(17) 0.0580(12) Uani 0.950(2) 1 d . . P A 2
H20A H 0.589901 0.541226 0.919724 0.070 Uiso 0.950(2) 1 calc R . P A 2
H20B H 0.585994 0.558899 0.841946 0.070 Uiso 0.950(2) 1 calc R . P A 2
C21A C 0.52404(14) 0.7161(5) 0.88348(15) 0.0484(11) Uani 0.950(2) 1 d . . P A 2
H21A H 0.548030 0.822980 0.874596 0.058 Uiso 0.950(2) 1 calc R . P A 2
H21B H 0.490574 0.709708 0.849200 0.058 Uiso 0.950(2) 1 calc R . P A 2
C22A C 0.49981(14) 0.7379(5) 0.94950(15) 0.0424(10) Uani 0.950(2) 1 d . . P A 2
H22A H 0.532068 0.782052 0.981071 0.051 Uiso 0.950(2) 1 calc R . P A 2
H22B H 0.487727 0.618410 0.964660 0.051 Uiso 0.950(2) 1 calc R . P A 2
C23A C 0.44710(14) 0.8657(5) 0.95045(16) 0.0446(11) Uani 0.950(2) 1 d . . P A 2
H23A H 0.437201 0.879231 0.996129 0.054 Uiso 0.950(2) 1 calc R . P A 2
H23B H 0.459125 0.985179 0.935179 0.054 Uiso 0.950(2) 1 calc R . P A 2
C24A C 0.39170(14) 0.8068(5) 0.90885(16) 0.0423(10) Uani 0.950(2) 1 d . . P A 2
H24A H 0.401215 0.795824 0.862947 0.051 Uiso 0.950(2) 1 calc R . P A 2
H24B H 0.361119 0.901134 0.910495 0.051 Uiso 0.950(2) 1 calc R . P A 2
C25A C 0.36609(14) 0.6290(5) 0.93003(15) 0.0401(10) Uani 0.950(2) 1 d . . P A 2
H25A H 0.343966 0.650515 0.968709 0.048 Uiso 0.950(2) 1 calc R . P A 2
H25B H 0.399134 0.546253 0.943318 0.048 Uiso 0.950(2) 1 calc R . P A 2
C26A C 0.32484(14) 0.5385(5) 0.87714(15) 0.0419(9) Uani 0.950(2) 1 d . . P A 2
H26A H 0.296384 0.627838 0.857243 0.050 Uiso 0.950(2) 1 calc R . P A 2
H26B H 0.302016 0.442865 0.897054 0.050 Uiso 0.950(2) 1 calc R . P A 2
C27A C 0.14075(13) 0.6739(4) 0.61267(14) 0.0346(9) Uani 0.950(2) 1 d . . P A 2
H27A H 0.105559 0.642975 0.636560 0.042 Uiso 0.950(2) 1 calc R . P A 2
C28A C 0.12427(15) 0.7934(4) 0.55448(15) 0.0337(9) Uani 0.950(2) 1 d . . P A 2
C29A C 0.06756(15) 0.8303(5) 0.52757(17) 0.0429(10) Uani 0.950(2) 1 d . . P A 2
H29A H 0.034320 0.797010 0.549957 0.052 Uiso 0.950(2) 1 calc R . P A 2
C30A C 0.05948(15) 0.9165(5) 0.46758(18) 0.0486(10) Uani 0.950(2) 1 d . . P A 2
H30A H 0.020547 0.939772 0.448415 0.058 Uiso 0.950(2) 1 calc R . P A 2
C31A C 0.10795(18) 0.9689(5) 0.43549(17) 0.0502(10) Uani 0.950(2) 1 d . . P A 2
H31A H 0.102058 1.028011 0.394500 0.060 Uiso 0.950(2) 1 calc R . P A 2
C32A C 0.16467(16) 0.9356(5) 0.46277(17) 0.0456(10) Uani 0.950(2) 1 d . . P A 2
H32A H 0.197905 0.973377 0.441190 0.055 Uiso 0.950(2) 1 calc R . P A 2
C33A C 0.17259(14) 0.8468(4) 0.52183(16) 0.0368(9) Uani 0.950(2) 1 d . . P A 2
C34A C 0.23042(13) 0.7714(4) 0.55250(15) 0.0364(10) Uani 0.950(2) 1 d . . P A 2
H34A H 0.264931 0.815274 0.529855 0.044 Uiso 0.950(2) 1 calc R . P A 2
C35A C 0.23703(14) 0.8155(4) 0.62380(15) 0.0359(9) Uani 0.950(2) 1 d . . P A 2
C36A C 0.28624(14) 0.8917(5) 0.65740(17) 0.0453(10) Uani 0.950(2) 1 d . . P A 2
H36A H 0.319571 0.924651 0.635105 0.054 Uiso 0.950(2) 1 calc R . P A 2
C37A C 0.28636(16) 0.9196(5) 0.72429(19) 0.0488(10) Uani 0.950(2) 1 d . . P A 2
H37A H 0.319920 0.972952 0.747618 0.059 Uiso 0.950(2) 1 calc R . P A 2
C38A C 0.23860(16) 0.8709(5) 0.75706(17) 0.0465(10) Uani 0.950(2) 1 d . . P A 2
H38A H 0.239207 0.891755 0.802694 0.056 Uiso 0.950(2) 1 calc R . P A 2
C39A C 0.18898(15) 0.7906(5) 0.72341(17) 0.0444(10) Uani 0.950(2) 1 d . . P A 2
H39A H 0.156081 0.755165 0.745998 0.053 Uiso 0.950(2) 1 calc R . P A 2
C40A C 0.18862(14) 0.7636(4) 0.65649(16) 0.0350(9) Uani 0.950(2) 1 d . . P A 2
N1A N 0.14694(11) 0.4497(3) 0.46990(12) 0.0269(6) Uani 0.950(2) 1 d . . P A 2
N2A N 0.32379(12) 0.4359(4) 0.76133(13) 0.0340(7) Uani 0.950(2) 1 d . . P A 2
N3A N 0.00954(18) 0.4444(5) 0.22903(17) 0.0586(10) Uani 0.950(2) 1 d . . P A 2
O1A O 0.07747(10) 0.3622(3) 0.54003(11) 0.0368(6) Uani 0.950(2) 1 d . . P A 2
O2A O 0.23579(9) 0.5397(3) 0.43166(10) 0.0394(7) Uani 0.950(2) 1 d . . P A 2
O3A O 0.23565(11) 0.3272(3) 0.79583(11) 0.0479(7) Uani 0.950(2) 1 d . . P A 2
O4A O 0.39146(9) 0.5433(3) 0.69276(11) 0.0397(6) Uani 0.950(2) 1 d . . P A 2
O5A O -0.04413(16) 0.4617(5) 0.22910(15) 0.0867(12) Uani 0.950(2) 1 d . . P A 2
O6A O 0.03545(15) 0.4300(5) 0.17965(13) 0.0851(12) Uani 0.950(2) 1 d . . P A 2
S1A S 0.17904(5) 0.32034(16) 0.64525(6) 0.0363(4) Uani 0.950(2) 1 d . . P A 2
S2A S 0.29581(6) 0.4570(2) 0.56716(7) 0.0434(3) Uani 0.950(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4877 . ?
C1 C4 1.3354 . ?
C1 S1 1.7199 . ?
C2 N1 1.4061 . ?
C2 O1 1.2002 . ?
C3 C4 1.4956 . ?
C3 N1 1.4084 . ?
C3 O2 1.1986 . ?
C4 S2 1.7217 . ?
C5 C6 1.5062 . ?
C5 C8 1.3237 . ?
C5 S1 1.7427 . ?
C6 N2 1.3832 . ?
C6 O3 1.2035 . ?
C7 C8 1.4953 . ?
C7 N2 1.3972 . ?
C7 O4 1.2003 . ?
C8 S2 1.7539 . ?
C9 C10 1.3836 . ?
C9 C14 1.3809 . ?
C9 N1 1.4334 . ?
C10 H10 0.9500 . ?
C10 C11 1.3765 . ?
C11 H11 0.9500 . ?
C11 C12 1.3760 . ?
C12 C13 1.3714 . ?
C12 N3 1.4680 . ?
C13 H13 0.9500 . ?
C13 C14 1.3763 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5197 . ?
C15 C26 1.5335 . ?
C15 N2 1.4771 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5310 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5201 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5304 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5228 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5291 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.5175 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.5324 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5176 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5178 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5246 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2221 . ?
N3 O6 1.2184 . ?
C27 H27 0.9500 . ?
C27 C28 1.3642 . ?
C27 C40 1.3873 . ?
C28 C29 1.4268 . ?
C28 C33 1.4389 . ?
C29 H29 0.9500 . ?
C29 C30 1.3461 . ?
C30 H30 0.9500 . ?
C30 C31 1.3935 . ?
C31 H31 0.9500 . ?
C31 C32 1.3413 . ?
C32 H32 0.9500 . ?
C32 C33 1.4129 . ?
C33 C34 1.3931 . ?
C34 H34 0.9500 . ?
C34 C35 1.3684 . ?
C35 C36 1.4267 . ?
C35 C40 1.4424 . ?
C36 H36 0.9500 . ?
C36 C37 1.3372 . ?
C37 H37 0.9500 . ?
C37 C38 1.4142 . ?
C38 H38 0.9500 . ?
C38 C39 1.3594 . ?
C39 H39 0.9500 . ?
C39 C40 1.4157 . ?
C1A C2A 1.519(4) . ?
C1A C4A 1.548(3) . ?
C1A C27A 1.586(4) . ?
C1A S1A 1.848(3) . ?
C2A N1A 1.403(3) . ?
C2A O1A 1.208(3) . ?
C3A C4A 1.513(4) . ?
C3A N1A 1.404(3) . ?
C3A O2A 1.207(3) . ?
C4A C34A 1.593(4) . ?
C4A S2A 1.827(3) . ?
C5A C6A 1.499(4) . ?
C5A C8A 1.325(3) . ?
C5A S1A 1.727(3) . ?
C6A N2A 1.395(3) . ?
C6A O3A 1.207(3) . ?
C7A C8A 1.491(4) . ?
C7A N2A 1.401(3) . ?
C7A O4A 1.208(3) . ?
C8A S2A 1.734(3) . ?
C9A C10A 1.384(3) . ?
C9A C14A 1.380(3) . ?
C9A N1A 1.430(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.371(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.369(4) . ?
C12A C13A 1.368(4) . ?
C12A N3A 1.471(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.380(4) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.527(4) . ?
C15A C26A 1.535(3) . ?
C15A N2A 1.473(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.532(4) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.522(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.536(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.534(4) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.525(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.518(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.529(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.520(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.524(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.527(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.512(4) . ?
C27A C40A 1.504(4) . ?
C28A C29A 1.382(4) . ?
C28A C33A 1.392(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.389(4) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.387(4) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.379(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.381(4) . ?
C33A C34A 1.512(4) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.497(4) . ?
C35A C36A 1.381(4) . ?
C35A C40A 1.391(4) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.391(4) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.373(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.402(4) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.390(4) . ?
N3A O5A 1.223(3) . ?
N3A O6A 1.222(3) . ?

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
C2 C1 S1 118.5 . . ?
C4 C1 C2 109.4 . . ?
C4 C1 S1 132.1 . . ?
N1 C2 C1 105.9 . . ?
O1 C2 C1 126.7 . . ?
O1 C2 N1 127.2 . . ?
N1 C3 C4 106.0 . . ?
O2 C3 C4 126.5 . . ?
O2 C3 N1 127.4 . . ?
C1 C4 C3 108.5 . . ?
C1 C4 S2 131.8 . . ?
C3 C4 S2 119.7 . . ?
C6 C5 S1 119.1 . . ?
C8 C5 C6 108.3 . . ?
C8 C5 S1 132.6 . . ?
N2 C6 C5 106.3 . . ?
O3 C6 C5 126.1 . . ?
O3 C6 N2 127.6 . . ?
N2 C7 C8 106.1 . . ?
O4 C7 C8 127.7 . . ?
O4 C7 N2 126.2 . . ?
C5 C8 C7 108.9 . . ?
C5 C8 S2 130.2 . . ?
C7 C8 S2 120.9 . . ?
C10 C9 N1 119.9 . . ?
C14 C9 C10 120.7 . . ?
C14 C9 N1 119.4 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.5 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 N3 118.6 . . ?
C13 C12 C11 122.2 . . ?
C13 C12 N3 119.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.1 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.5 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C26 112.1 . . ?
C26 C15 H15 107.2 . . ?
N2 C15 H15 107.2 . . ?
N2 C15 C16 110.5 . . ?
N2 C15 C26 112.2 . . ?
C15 C16 H16C 108.5 . . ?
C15 C16 H16D 108.5 . . ?
C15 C16 C17 115.2 . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.5 . . ?
C17 C16 H16D 108.5 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.0 . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.4 . . ?
C17 C18 H18D 108.4 . . ?
C17 C18 C19 115.5 . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.4 . . ?
C19 C18 H18D 108.4 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 C18 113.8 . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 114.0 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 H20C 108.8 . . ?
C21 C20 H20D 108.8 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 C20 112.8 . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
C21 C22 C23 115.8 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.5 . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
C23 C24 C25 114.7 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 H24C 108.6 . . ?
C25 C24 H24D 108.6 . . ?
C24 C25 H25C 108.8 . . ?
C24 C25 H25D 108.8 . . ?
C24 C25 C26 113.6 . . ?
H25C C25 H25D 107.7 . . ?
C26 C25 H25C 108.8 . . ?
C26 C25 H25D 108.8 . . ?
C15 C26 H26C 109.2 . . ?
C15 C26 H26D 109.2 . . ?
C25 C26 C15 112.1 . . ?
C25 C26 H26C 109.2 . . ?
C25 C26 H26D 109.2 . . ?
H26C C26 H26D 107.9 . . ?
C2 N1 C3 110.0 . . ?
C2 N1 C9 124.1 . . ?
C3 N1 C9 125.8 . . ?
C6 N2 C7 110.3 . . ?
C6 N2 C15 126.2 . . ?
C7 N2 C15 123.5 . . ?
O5 N3 C12 118.8 . . ?
O6 N3 C12 118.1 . . ?
O6 N3 O5 123.1 . . ?
C1 S1 C5 96.2 . . ?
C4 S2 C8 96.7 . . ?
C28 C27 H27 119.0 . . ?
C28 C27 C40 122.1 . . ?
C40 C27 H27 119.0 . . ?
C27 C28 C29 122.4 . . ?
C27 C28 C33 119.2 . . ?
C29 C28 C33 118.5 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 117.5 . . ?
C34 C33 C28 118.8 . . ?
C34 C33 C32 123.7 . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.1 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 122.2 . . ?
C34 C35 C40 118.7 . . ?
C36 C35 C40 119.1 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.3 . . ?
C40 C39 H39 119.4 . . ?
C27 C40 C35 119.1 . . ?
C27 C40 C39 123.6 . . ?
C39 C40 C35 117.3 . . ?
C2A C1A C4A 104.9(2) . . ?
C2A C1A C27A 107.4(2) . . ?
C2A C1A S1A 104.2(2) . . ?
C4A C1A C27A 109.0(2) . . ?
C4A C1A S1A 119.4(2) . . ?
C27A C1A S1A 111.05(19) . . ?
N1A C2A C1A 109.0(2) . . ?
O1A C2A C1A 125.7(3) . . ?
O1A C2A N1A 125.2(3) . . ?
N1A C3A C4A 109.5(2) . . ?
O2A C3A C4A 124.8(3) . . ?
O2A C3A N1A 125.6(3) . . ?
C1A C4A C34A 108.7(2) . . ?
C1A C4A S2A 120.1(2) . . ?
C3A C4A C1A 104.7(2) . . ?
C3A C4A C34A 107.7(3) . . ?
C3A C4A S2A 106.82(19) . . ?
C34A C4A S2A 108.2(2) . . ?
C6A C5A S1A 124.4(2) . . ?
C8A C5A C6A 108.8(3) . . ?
C8A C5A S1A 126.8(2) . . ?
N2A C6A C5A 106.0(3) . . ?
O3A C6A C5A 127.6(3) . . ?
O3A C6A N2A 126.4(3) . . ?
N2A C7A C8A 106.1(2) . . ?
O4A C7A C8A 128.9(3) . . ?
O4A C7A N2A 125.0(3) . . ?
C5A C8A C7A 108.9(3) . . ?
C5A C8A S2A 125.7(2) . . ?
C7A C8A S2A 125.3(2) . . ?
C10A C9A N1A 119.3(3) . . ?
C14A C9A C10A 121.0(3) . . ?
C14A C9A N1A 119.6(3) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A C9A 119.5(3) . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A H11A 120.5 . . ?
C12A C11A C10A 118.9(3) . . ?
C12A C11A H11A 120.5 . . ?
C11A C12A N3A 118.7(3) . . ?
C13A C12A C11A 122.3(3) . . ?
C13A C12A N3A 119.0(3) . . ?
C12A C13A H13A 120.5 . . ?
C12A C13A C14A 119.0(3) . . ?
C14A C13A H13A 120.5 . . ?
C9A C14A H14A 120.4 . . ?
C13A C14A C9A 119.1(3) . . ?
C13A C14A H14A 120.4 . . ?
C16A C15A H15A 107.1 . . ?
C16A C15A C26A 112.7(2) . . ?
C26A C15A H15A 107.1 . . ?
N2A C15A H15A 107.1 . . ?
N2A C15A C16A 110.2(3) . . ?
N2A C15A C26A 112.4(2) . . ?
C15A C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
C15A C16A C17A 114.6(2) . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C16A C17A H17A 108.3 . . ?
C16A C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A C16A 115.8(3) . . ?
C18A C17A H17A 108.3 . . ?
C18A C17A H17B 108.3 . . ?
C17A C18A H18A 108.6 . . ?
C17A C18A H18B 108.6 . . ?
C17A C18A C19A 114.7(3) . . ?
H18A C18A H18B 107.6 . . ?
C19A C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
C18A C19A H19A 108.8 . . ?
C18A C19A H19B 108.8 . . ?
H19A C19A H19B 107.7 . . ?
C20A C19A C18A 113.7(3) . . ?
C20A C19A H19A 108.8 . . ?
C20A C19A H19B 108.8 . . ?
C19A C20A H20A 109.0 . . ?
C19A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C21A C20A C19A 113.1(3) . . ?
C21A C20A H20A 109.0 . . ?
C21A C20A H20B 109.0 . . ?
C20A C21A H21A 109.1 . . ?
C20A C21A H21B 109.1 . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A C20A 112.5(3) . . ?
C22A C21A H21A 109.1 . . ?
C22A C21A H21B 109.1 . . ?
C21A C22A H22A 108.5 . . ?
C21A C22A H22B 108.5 . . ?
C21A C22A C23A 115.0(3) . . ?
H22A C22A H22B 107.5 . . ?
C23A C22A H22A 108.5 . . ?
C23A C22A H22B 108.5 . . ?
C22A C23A H23A 108.6 . . ?
C22A C23A H23B 108.6 . . ?
H23A C23A H23B 107.5 . . ?
C24A C23A C22A 114.9(3) . . ?
C24A C23A H23A 108.6 . . ?
C24A C23A H23B 108.6 . . ?
C23A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C23A C24A C25A 114.0(3) . . ?
H24A C24A H24B 107.6 . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 108.8 . . ?
C24A C25A H25B 108.8 . . ?
C24A C25A C26A 113.9(3) . . ?
H25A C25A H25B 107.7 . . ?
C26A C25A H25A 108.8 . . ?
C26A C25A H25B 108.8 . . ?
C15A C26A H26A 109.4 . . ?
C15A C26A H26B 109.4 . . ?
C25A C26A C15A 111.0(2) . . ?
C25A C26A H26A 109.4 . . ?
C25A C26A H26B 109.4 . . ?
H26A C26A H26B 108.0 . . ?
C1A C27A H27A 111.9 . . ?
C28A C27A C1A 105.2(2) . . ?
C28A C27A H27A 111.9 . . ?
C40A C27A C1A 106.6(2) . . ?
C40A C27A H27A 111.9 . . ?
C40A C27A C28A 109.1(3) . . ?
C29A C28A C27A 126.2(3) . . ?
C29A C28A C33A 119.6(3) . . ?
C33A C28A C27A 113.6(3) . . ?
C28A C29A H29A 120.2 . . ?
C28A C29A C30A 119.5(3) . . ?
C30A C29A H29A 120.2 . . ?
C29A C30A H30A 119.8 . . ?
C31A C30A C29A 120.3(3) . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.4(3) . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A H32A 120.4 . . ?
C31A C32A C33A 119.2(3) . . ?
C33A C32A H32A 120.4 . . ?
C28A C33A C34A 112.5(3) . . ?
C32A C33A C28A 121.0(3) . . ?
C32A C33A C34A 125.8(3) . . ?
C4A C34A H34A 111.7 . . ?
C33A C34A C4A 105.0(2) . . ?
C33A C34A H34A 111.7 . . ?
C35A C34A C4A 106.9(3) . . ?
C35A C34A C33A 109.6(3) . . ?
C35A C34A H34A 111.7 . . ?
C36A C35A C34A 125.9(3) . . ?
C36A C35A C40A 120.6(3) . . ?
C40A C35A C34A 113.4(3) . . ?
C35A C36A H36A 120.4 . . ?
C35A C36A C37A 119.1(3) . . ?
C37A C36A H36A 120.4 . . ?
C36A C37A H37A 119.6 . . ?
C38A C37A C36A 120.9(3) . . ?
C38A C37A H37A 119.6 . . ?
C37A C38A H38A 119.9 . . ?
C37A C38A C39A 120.2(3) . . ?
C39A C38A H38A 119.9 . . ?
C38A C39A H39A 120.5 . . ?
C40A C39A C38A 119.0(3) . . ?
C40A C39A H39A 120.5 . . ?
C35A C40A C27A 113.1(3) . . ?
C39A C40A C27A 126.7(3) . . ?
C39A C40A C35A 120.1(3) . . ?
C2A N1A C3A 111.5(2) . . ?
C2A N1A C9A 123.9(2) . . ?
C3A N1A C9A 123.9(2) . . ?
C6A N2A C7A 110.1(3) . . ?
C6A N2A C15A 126.1(2) . . ?
C7A N2A C15A 123.8(2) . . ?
O5A N3A C12A 117.9(3) . . ?
O6A N3A C12A 118.0(3) . . ?
O6A N3A O5A 124.1(3) . . ?
C5A S1A C1A 99.37(14) . . ?
C8A S2A C4A 99.99(13) . . ?

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
C1 C2 N1 C3 -3.4 . . . . ?
C1 C2 N1 C9 174.1 . . . . ?
C1 C4 S2 C8 -6.5 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.5 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 C2 O1 178.1 . . . . ?
C4 C1 S1 C5 3.4 . . . . ?
C4 C3 N1 C2 3.1 . . . . ?
C4 C3 N1 C9 -174.3 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 -179.6 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.9 . . . . ?
C6 C5 C8 S2 176.0 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 N2 1.3 . . . . ?
C8 C5 C6 O3 -177.8 . . . . ?
C8 C5 S1 C1 -2.3 . . . . ?
C8 C7 N2 C6 -0.9 . . . . ?
C8 C7 N2 C15 178.5 . . . . ?
C9 C10 C11 C12 -0.5 . . . . ?
C10 C9 C14 C13 0.4 . . . . ?
C10 C9 N1 C2 33.8 . . . . ?
C10 C9 N1 C3 -149.2 . . . . ?
C10 C11 C12 C13 0.5 . . . . ?
C10 C11 C12 N3 -178.3 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -13.1 . . . . ?
C11 C12 N3 O6 167.4 . . . . ?
C12 C13 C14 C9 -0.5 . . . . ?
C13 C12 N3 O5 168.0 . . . . ?
C13 C12 N3 O6 -11.4 . . . . ?
C14 C9 C10 C11 0.1 . . . . ?
C14 C9 N1 C2 -146.3 . . . . ?
C14 C9 N1 C3 30.8 . . . . ?
C15 C16 C17 C18 61.4 . . . . ?
C16 C15 C26 C25 78.1 . . . . ?
C16 C15 N2 C6 84.2 . . . . ?
C16 C15 N2 C7 -95.1 . . . . ?
C16 C17 C18 C19 62.3 . . . . ?
C17 C18 C19 C20 -160.7 . . . . ?
C18 C19 C20 C21 73.5 . . . . ?
C19 C20 C21 C22 74.5 . . . . ?
C20 C21 C22 C23 -158.6 . . . . ?
C21 C22 C23 C24 64.0 . . . . ?
C22 C23 C24 C25 61.4 . . . . ?
C23 C24 C25 C26 -161.8 . . . . ?
C24 C25 C26 C15 73.5 . . . . ?
C26 C15 C16 C17 -159.4 . . . . ?
C26 C15 N2 C6 -41.7 . . . . ?
C26 C15 N2 C7 139.0 . . . . ?
N1 C3 C4 C1 -1.6 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -179.9 . . . . ?
N1 C9 C14 C13 -179.5 . . . . ?
N2 C7 C8 C5 1.7 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 74.6 . . . . ?
N2 C15 C26 C25 -156.8 . . . . ?
N3 C12 C13 C14 178.8 . . . . ?
O1 C2 N1 C3 -179.2 . . . . ?
O1 C2 N1 C9 -1.7 . . . . ?
O2 C3 C4 C1 -177.5 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 1.6 . . . . ?
O3 C6 N2 C7 178.9 . . . . ?
O3 C6 N2 C15 -0.5 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.7 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 -1.5 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C6 O3 2.1 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.8 . . . . ?
C27 C28 C29 C30 179.8 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -1.3 . . . . ?
C28 C27 C40 C35 0.7 . . . . ?
C28 C27 C40 C39 179.5 . . . . ?
C28 C29 C30 C31 1.1 . . . . ?
C28 C33 C34 C35 0.7 . . . . ?
C29 C28 C33 C32 -1.2 . . . . ?
C29 C28 C33 C34 178.0 . . . . ?
C29 C30 C31 C32 -2.1 . . . . ?
C30 C31 C32 C33 1.3 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -178.9 . . . . ?
C32 C33 C34 C35 179.9 . . . . ?
C33 C28 C29 C30 0.5 . . . . ?
C33 C34 C35 C36 -179.4 . . . . ?
C33 C34 C35 C40 0.6 . . . . ?
C34 C35 C36 C37 178.5 . . . . ?
C34 C35 C40 C27 -1.3 . . . . ?
C34 C35 C40 C39 179.9 . . . . ?
C35 C36 C37 C38 0.2 . . . . ?
C36 C35 C40 C27 178.7 . . . . ?
C36 C35 C40 C39 -0.2 . . . . ?
C36 C37 C38 C39 2.9 . . . . ?
C37 C38 C39 C40 -4.6 . . . . ?
C38 C39 C40 C27 -175.6 . . . . ?
C38 C39 C40 C35 3.2 . . . . ?
C40 C27 C28 C29 -178.7 . . . . ?
C40 C27 C28 C33 0.6 . . . . ?
C40 C35 C36 C37 -1.5 . . . . ?
C1A C2A N1A C3A 7.3(3) . . . . ?
C1A C2A N1A C9A -163.1(3) . . . . ?
C1A C4A C34A C33A -59.5(3) . . . . ?
C1A C4A C34A C35A 56.9(3) . . . . ?
C1A C4A S2A C8A -36.3(3) . . . . ?
C1A C27A C28A C29A 109.3(3) . . . . ?
C1A C27A C28A C33A -61.4(3) . . . . ?
C1A C27A C40A C35A 60.2(3) . . . . ?
C1A C27A C40A C39A -117.4(4) . . . . ?
C2A C1A C4A C3A 0.7(3) . . . . ?
C2A C1A C4A C34A 115.6(3) . . . . ?
C2A C1A C4A S2A -119.1(3) . . . . ?
C2A C1A C27A C28A -55.3(3) . . . . ?
C2A C1A C27A C40A -171.1(2) . . . . ?
C2A C1A S1A C5A 156.0(2) . . . . ?
C3A C4A C34A C33A 53.4(3) . . . . ?
C3A C4A C34A C35A 169.8(2) . . . . ?
C3A C4A S2A C8A -155.0(2) . . . . ?
C4A C1A C2A N1A -4.8(3) . . . . ?
C4A C1A C2A O1A 178.7(3) . . . . ?
C4A C1A C27A C28A 57.8(3) . . . . ?
C4A C1A C27A C40A -58.0(3) . . . . ?
C4A C1A S1A C5A 39.5(3) . . . . ?
C4A C3A N1A C2A -6.9(3) . . . . ?
C4A C3A N1A C9A 163.6(3) . . . . ?
C4A C34A C35A C36A 116.6(3) . . . . ?
C4A C34A C35A C40A -60.2(3) . . . . ?
C5A C6A N2A C7A 1.3(3) . . . . ?
C5A C6A N2A C15A -179.7(3) . . . . ?
C5A C8A S2A C4A 42.6(3) . . . . ?
C6A C5A C8A C7A -2.8(4) . . . . ?
C6A C5A C8A S2A 179.7(2) . . . . ?
C6A C5A S1A C1A 137.4(3) . . . . ?
C7A C8A S2A C4A -134.4(3) . . . . ?
C8A C5A C6A N2A 1.0(3) . . . . ?
C8A C5A C6A O3A -178.8(3) . . . . ?
C8A C5A S1A C1A -40.2(3) . . . . ?
C8A C7A N2A C6A -3.0(3) . . . . ?
C8A C7A N2A C15A 178.1(3) . . . . ?
C9A C10A C11A C12A -1.1(5) . . . . ?
C10A C9A C14A C13A 1.5(5) . . . . ?
C10A C9A N1A C2A 35.7(4) . . . . ?
C10A C9A N1A C3A -133.6(3) . . . . ?
C10A C11A C12A C13A 2.2(5) . . . . ?
C10A C11A C12A N3A -178.2(3) . . . . ?
C11A C12A C13A C14A -1.5(5) . . . . ?
C11A C12A N3A O5A -16.0(5) . . . . ?
C11A C12A N3A O6A 164.3(3) . . . . ?
C12A C13A C14A C9A -0.3(5) . . . . ?
C13A C12A N3A O5A 163.6(3) . . . . ?
C13A C12A N3A O6A -16.1(5) . . . . ?
C14A C9A C10A C11A -0.8(5) . . . . ?
C14A C9A N1A C2A -147.5(3) . . . . ?
C14A C9A N1A C3A 43.1(4) . . . . ?
C15A C16A C17A C18A 60.3(4) . . . . ?
C16A C15A C26A C25A 78.3(3) . . . . ?
C16A C15A N2A C6A 84.0(3) . . . . ?
C16A C15A N2A C7A -97.2(3) . . . . ?
C16A C17A C18A C19A 63.4(4) . . . . ?
C17A C18A C19A C20A -158.9(3) . . . . ?
C18A C19A C20A C21A 72.5(4) . . . . ?
C19A C20A C21A C22A 75.3(4) . . . . ?
C20A C21A C22A C23A -161.9(3) . . . . ?
C21A C22A C23A C24A 63.6(4) . . . . ?
C22A C23A C24A C25A 61.9(4) . . . . ?
C23A C24A C25A C26A -160.4(3) . . . . ?
C24A C25A C26A C15A 73.7(3) . . . . ?
C26A C15A C16A C17A -161.3(3) . . . . ?
C26A C15A N2A C6A -42.5(4) . . . . ?
C26A C15A N2A C7A 136.3(3) . . . . ?
C27A C1A C2A N1A 111.1(3) . . . . ?
C27A C1A C2A O1A -65.5(4) . . . . ?
C27A C1A C4A C3A -114.0(3) . . . . ?
C27A C1A C4A C34A 0.8(3) . . . . ?
C27A C1A C4A S2A 126.2(2) . . . . ?
C27A C1A S1A C5A -88.6(2) . . . . ?
C27A C28A C29A C30A -168.7(3) . . . . ?
C27A C28A C33A C32A 171.1(3) . . . . ?
C27A C28A C33A C34A 0.2(4) . . . . ?
C28A C27A C40A C35A -52.9(3) . . . . ?
C28A C27A C40A C39A 129.5(4) . . . . ?
C28A C29A C30A C31A -1.4(5) . . . . ?
C28A C33A C34A C4A 61.4(3) . . . . ?
C28A C33A C34A C35A -53.1(4) . . . . ?
C29A C28A C33A C32A -0.3(5) . . . . ?
C29A C28A C33A C34A -171.2(3) . . . . ?
C29A C30A C31A C32A 0.1(5) . . . . ?
C30A C31A C32A C33A 1.1(5) . . . . ?
C31A C32A C33A C28A -1.1(5) . . . . ?
C31A C32A C33A C34A 168.6(3) . . . . ?
C32A C33A C34A C4A -109.0(4) . . . . ?
C32A C33A C34A C35A 136.5(3) . . . . ?
C33A C28A C29A C30A 1.5(5) . . . . ?
C33A C34A C35A C36A -130.1(3) . . . . ?
C33A C34A C35A C40A 53.1(4) . . . . ?
C34A C4A S2A C8A 89.3(2) . . . . ?
C34A C35A C36A C37A -178.0(3) . . . . ?
C34A C35A C40A C27A 0.3(4) . . . . ?
C34A C35A C40A C39A 178.1(3) . . . . ?
C35A C36A C37A C38A 0.6(5) . . . . ?
C36A C35A C40A C27A -176.7(3) . . . . ?
C36A C35A C40A C39A 1.0(5) . . . . ?
C36A C37A C38A C39A 0.5(5) . . . . ?
C37A C38A C39A C40A -0.9(5) . . . . ?
C38A C39A C40A C27A 177.5(3) . . . . ?
C38A C39A C40A C35A 0.1(5) . . . . ?
C40A C27A C28A C29A -136.6(3) . . . . ?
C40A C27A C28A C33A 52.6(3) . . . . ?
C40A C35A C36A C37A -1.4(5) . . . . ?
N1A C3A C4A C1A 3.5(3) . . . . ?
N1A C3A C4A C34A -112.1(3) . . . . ?
N1A C3A C4A S2A 131.8(2) . . . . ?
N1A C9A C10A C11A 176.0(3) . . . . ?
N1A C9A C14A C13A -175.3(3) . . . . ?
N2A C7A C8A C5A 3.6(4) . . . . ?
N2A C7A C8A S2A -178.9(2) . . . . ?
N2A C15A C16A C17A 72.3(3) . . . . ?
N2A C15A C26A C25A -156.5(3) . . . . ?
N3A C12A C13A C14A 178.9(3) . . . . ?
O1A C2A N1A C3A -176.1(3) . . . . ?
O1A C2A N1A C9A 13.4(5) . . . . ?
O2A C3A C4A C1A -179.5(3) . . . . ?
O2A C3A C4A C34A 64.9(4) . . . . ?
O2A C3A C4A S2A -51.2(4) . . . . ?
O2A C3A N1A C2A 176.2(3) . . . . ?
O2A C3A N1A C9A -13.3(5) . . . . ?
O3A C6A N2A C7A -178.8(3) . . . . ?
O3A C6A N2A C15A 0.1(5) . . . . ?
O4A C7A C8A C5A -176.8(3) . . . . ?
O4A C7A C8A S2A 0.6(5) . . . . ?
O4A C7A N2A C6A 177.5(3) . . . . ?
O4A C7A N2A C15A -1.5(5) . . . . ?
S1A C1A C2A N1A -131.0(2) . . . . ?
S1A C1A C2A O1A 52.4(4) . . . . ?
S1A C1A C4A C3A 116.9(2) . . . . ?
S1A C1A C4A C34A -128.2(2) . . . . ?
S1A C1A C4A S2A -2.9(3) . . . . ?
S1A C1A C27A C28A -168.69(19) . . . . ?
S1A C1A C27A C40A 75.5(3) . . . . ?
S1A C5A C6A N2A -176.9(2) . . . . ?
S1A C5A C6A O3A 3.2(5) . . . . ?
S1A C5A C8A C7A 175.0(2) . . . . ?
S1A C5A C8A S2A -2.4(5) . . . . ?
S2A C4A C34A C33A 168.52(19) . . . . ?
S2A C4A C34A C35A -75.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_69h_17db5_dabna_69h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006418'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.13(C26 H27 N3 O6 S2), 0.13(C14 H10), 0.87(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.6254(14)
_cell_length_b                   7.4152(5)
_cell_length_c                   20.6407(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.129(5)
_cell_angle_gamma                90
_cell_volume                     3449.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3666
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_unetI/netI     0.1071
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31326
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3140
_reflns_number_total             6064
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=Uiso(C6)=Uiso(C7)=Uiso(C8)=
 Uiso(C9)=Uiso(C10)=Uiso(C11)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=Uiso(C16)=
 Uiso(C17)=Uiso(C18)=Uiso(C19)=Uiso(C20)=Uiso(C21)=Uiso(C22)=Uiso(C23)=
 Uiso(C24)=Uiso(C25)=Uiso(C26)=Uiso(N1)=Uiso(N2)=Uiso(N3)=Uiso(O1)=Uiso(O2)=
 Uiso(O3)=Uiso(O4)=Uiso(O5)=Uiso(O6)=Uiso(S1)=Uiso(S2)=Uiso(C27)=Uiso(C28)=
 Uiso(C29)=Uiso(C30)=Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=
 Uiso(C36)=Uiso(C37)=Uiso(C38)=Uiso(C39)=Uiso(C40)=FVAR(2)
3.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
3.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1803(5) 0.4037(12) 0.5727(5) 0.0407(17) Uiso 0.131(3) 1 d . . P A 1
C2 C 0.1269(5) 0.3943(13) 0.5253(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C3 C 0.2073(5) 0.4775(17) 0.4708(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C4 C 0.2271(5) 0.4526(14) 0.5416(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C5 C 0.2454(5) 0.4075(13) 0.6820(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C6 C 0.2636(6) 0.3947(17) 0.7541(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C7 C 0.3430(5) 0.4885(17) 0.7022(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C8 C 0.2920(5) 0.4585(14) 0.6521(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C9 C 0.1100(6) 0.4241(15) 0.4036(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C10 C 0.0503(6) 0.4654(16) 0.4020(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H10 H 0.033635 0.500618 0.440705 0.049 Uiso 0.131(3) 1 calc R . P A 1
C11 C 0.0151(6) 0.4555(18) 0.3441(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H11 H -0.026020 0.482552 0.342357 0.049 Uiso 0.131(3) 1 calc R . P A 1
C12 C 0.0408(7) 0.405(2) 0.2886(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C13 C 0.0998(7) 0.364(2) 0.2894(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H13 H 0.116343 0.330098 0.250540 0.049 Uiso 0.131(3) 1 calc R . P A 1
C14 C 0.1348(6) 0.373(2) 0.3475(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H14 H 0.175823 0.343718 0.349059 0.049 Uiso 0.131(3) 1 calc R . P A 1
C15 C 0.3598(6) 0.4531(18) 0.8249(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H15 H 0.393835 0.535513 0.818585 0.049 Uiso 0.131(3) 1 calc R . P A 1
C16 C 0.3857(7) 0.2693(19) 0.8423(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H16C H 0.353534 0.178712 0.836431 0.049 Uiso 0.131(3) 1 calc R . P A 1
H16D H 0.400436 0.269742 0.888930 0.049 Uiso 0.131(3) 1 calc R . P A 1
C17 C 0.4364(7) 0.210(2) 0.8026(7) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H17C H 0.448358 0.086274 0.815918 0.049 Uiso 0.131(3) 1 calc R . P A 1
H17D H 0.421255 0.205898 0.756141 0.049 Uiso 0.131(3) 1 calc R . P A 1
C18 C 0.4909(6) 0.330(3) 0.8095(8) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H18C H 0.479090 0.453088 0.795011 0.049 Uiso 0.131(3) 1 calc R . P A 1
H18D H 0.519592 0.284653 0.779842 0.049 Uiso 0.131(3) 1 calc R . P A 1
C19 C 0.5224(7) 0.342(3) 0.8783(8) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H19C H 0.492098 0.346411 0.910025 0.049 Uiso 0.131(3) 1 calc R . P A 1
H19D H 0.546265 0.231445 0.887119 0.049 Uiso 0.131(3) 1 calc R . P A 1
C20 C 0.5627(7) 0.505(3) 0.8887(9) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H20C H 0.587827 0.513644 0.851989 0.049 Uiso 0.131(3) 1 calc R . P A 1
H20D H 0.589247 0.486717 0.928949 0.049 Uiso 0.131(3) 1 calc R . P A 1
C21 C 0.5295(8) 0.682(3) 0.8942(8) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H21C H 0.557033 0.783616 0.888448 0.049 Uiso 0.131(3) 1 calc R . P A 1
H21D H 0.497052 0.689051 0.858787 0.049 Uiso 0.131(3) 1 calc R . P A 1
C22 C 0.5034(9) 0.703(3) 0.9592(8) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H22C H 0.535540 0.741748 0.992044 0.049 Uiso 0.131(3) 1 calc R . P A 1
H22D H 0.489420 0.583731 0.972667 0.049 Uiso 0.131(3) 1 calc R . P A 1
C23 C 0.4522(10) 0.837(2) 0.9603(8) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H23C H 0.441480 0.848322 1.005637 0.049 Uiso 0.131(3) 1 calc R . P A 1
H23D H 0.465928 0.956767 0.946709 0.049 Uiso 0.131(3) 1 calc R . P A 1
C24 C 0.3970(9) 0.786(2) 0.9171(7) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H24C H 0.367346 0.883566 0.918958 0.049 Uiso 0.131(3) 1 calc R . P A 1
H24D H 0.407466 0.777903 0.871597 0.049 Uiso 0.131(3) 1 calc R . P A 1
C25 C 0.3688(8) 0.610(2) 0.9348(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H25C H 0.346590 0.629287 0.973453 0.049 Uiso 0.131(3) 1 calc R . P A 1
H25D H 0.400478 0.520719 0.946793 0.049 Uiso 0.131(3) 1 calc R . P A 1
C26 C 0.3267(7) 0.532(2) 0.8801(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H26C H 0.299569 0.628455 0.862273 0.049 Uiso 0.131(3) 1 calc R . P A 1
H26D H 0.302232 0.436498 0.897868 0.049 Uiso 0.131(3) 1 calc R . P A 1
N1 N 0.1466(5) 0.4344(14) 0.4640(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
N2 N 0.3225(6) 0.4456(16) 0.7624(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
N3 N 0.0037(8) 0.400(2) 0.2265(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
O1 O 0.0780(5) 0.3506(19) 0.5368(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
O2 O 0.2380(6) 0.516(2) 0.4284(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
O3 O 0.2326(6) 0.347(2) 0.7955(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
O4 O 0.3919(5) 0.539(2) 0.6933(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
O5 O -0.0502(8) 0.407(2) 0.2273(7) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
O6 O 0.0282(9) 0.386(3) 0.1763(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
S1 S 0.1727(5) 0.3567(17) 0.6534(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
S2 S 0.3003(5) 0.485(2) 0.5687(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C27 C 0.1274(4) 0.8263(19) 0.6126(5) 0.0407(17) Uiso 0.131(3) 1 d . . P A 1
H27 H 0.090320 0.785240 0.625151 0.049 Uiso 0.131(3) 1 calc R . P A 1
C28 C 0.1318(4) 0.8718(15) 0.5489(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C29 C 0.0825(5) 0.863(2) 0.5007(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H29 H 0.045045 0.824457 0.512819 0.049 Uiso 0.131(3) 1 calc R . P A 1
C30 C 0.0881(6) 0.909(2) 0.4383(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H30 H 0.054595 0.904964 0.407123 0.049 Uiso 0.131(3) 1 calc R . P A 1
C31 C 0.1430(7) 0.964(2) 0.4198(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H31 H 0.146769 0.992025 0.375451 0.049 Uiso 0.131(3) 1 calc R . P A 1
C32 C 0.1908(6) 0.977(2) 0.4629(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H32 H 0.227325 1.016788 0.448635 0.049 Uiso 0.131(3) 1 calc R . P A 1
C33 C 0.1879(5) 0.9325(14) 0.5294(4) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C34 C 0.2357(4) 0.9464(17) 0.5765(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H34 H 0.272727 0.987851 0.563935 0.049 Uiso 0.131(3) 1 calc R . P A 1
C35 C 0.2313(4) 0.9025(14) 0.6405(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C36 C 0.2801(5) 0.918(2) 0.6890(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H36 H 0.317471 0.957976 0.676736 0.049 Uiso 0.131(3) 1 calc R . P A 1
C37 C 0.2743(7) 0.878(2) 0.7515(6) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H37 H 0.307373 0.890323 0.782918 0.049 Uiso 0.131(3) 1 calc R . P A 1
C38 C 0.2192(8) 0.819(2) 0.7707(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H38 H 0.215057 0.796022 0.815353 0.049 Uiso 0.131(3) 1 calc R . P A 1
C39 C 0.1722(7) 0.794(2) 0.7259(5) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
H39 H 0.136448 0.744931 0.739406 0.049 Uiso 0.131(3) 1 calc R . P A 1
C40 C 0.1753(5) 0.8382(15) 0.6594(4) 0.0407(17) Uiso 0.131(3) 1 d G . P A 1
C1A C 0.16913(14) 0.5022(5) 0.58332(15) 0.0323(9) Uani 0.869(3) 1 d . . P A 2
C2A C 0.12437(16) 0.4261(5) 0.53081(16) 0.0315(9) Uani 0.869(3) 1 d . . P A 2
C3A C 0.20502(15) 0.5154(4) 0.47643(16) 0.0292(9) Uani 0.869(3) 1 d . . P A 2
C4A C 0.22312(14) 0.5600(5) 0.54720(15) 0.0335(9) Uani 0.869(3) 1 d . . P A 2
C5A C 0.24789(16) 0.3759(4) 0.68103(17) 0.0324(9) Uani 0.869(3) 1 d . . P A 2
C6A C 0.26530(18) 0.3726(5) 0.75290(18) 0.0365(10) Uani 0.869(3) 1 d . . P A 2
C7A C 0.34347(17) 0.4789(5) 0.70100(17) 0.0327(9) Uani 0.869(3) 1 d . . P A 2
C8A C 0.29410(16) 0.4321(5) 0.65093(16) 0.0332(9) Uani 0.869(3) 1 d . . P A 2
C9A C 0.11063(15) 0.4402(4) 0.40981(16) 0.0259(8) Uani 0.869(3) 1 d . . P A 2
C10A C 0.05246(16) 0.5013(4) 0.40581(17) 0.0303(9) Uani 0.869(3) 1 d . . P A 2
H10A H 0.035976 0.543066 0.443803 0.036 Uiso 0.869(3) 1 calc R . P A 2
C11A C 0.01870(16) 0.5016(4) 0.34731(18) 0.0318(9) Uani 0.869(3) 1 d . . P A 2
H11A H -0.021332 0.541729 0.344268 0.038 Uiso 0.869(3) 1 calc R . P A 2
C12A C 0.04416(18) 0.4425(5) 0.29309(17) 0.0344(9) Uani 0.869(3) 1 d . . P A 2
C13A C 0.10163(19) 0.3795(6) 0.29642(17) 0.0395(10) Uani 0.869(3) 1 d . . P A 2
H13A H 0.118051 0.338573 0.258266 0.047 Uiso 0.869(3) 1 calc R . P A 2
C14A C 0.13486(18) 0.3764(5) 0.35512(17) 0.0348(9) Uani 0.869(3) 1 d . . P A 2
H14A H 0.174241 0.330714 0.358265 0.042 Uiso 0.869(3) 1 calc R . P A 2
C15A C 0.35986(17) 0.4557(5) 0.82356(17) 0.0344(9) Uani 0.869(3) 1 d . . P A 2
H15A H 0.392388 0.542378 0.815945 0.041 Uiso 0.869(3) 1 calc R . P A 2
C16A C 0.3893(2) 0.2763(5) 0.84387(19) 0.0473(11) Uani 0.869(3) 1 d . . P A 2
H16A H 0.358640 0.180657 0.840346 0.057 Uiso 0.869(3) 1 calc R . P A 2
H16B H 0.404807 0.284677 0.890160 0.057 Uiso 0.869(3) 1 calc R . P A 2
C17A C 0.4400(3) 0.2199(7) 0.8039(2) 0.0625(14) Uani 0.869(3) 1 d . . P A 2
H17A H 0.454895 0.100873 0.819854 0.075 Uiso 0.869(3) 1 calc R . P A 2
H17B H 0.423800 0.204396 0.758126 0.075 Uiso 0.869(3) 1 calc R . P A 2
C18A C 0.4922(2) 0.3493(8) 0.80556(19) 0.0572(13) Uani 0.869(3) 1 d . . P A 2
H18A H 0.477361 0.468052 0.789361 0.069 Uiso 0.869(3) 1 calc R . P A 2
H18B H 0.520205 0.304588 0.775029 0.069 Uiso 0.869(3) 1 calc R . P A 2
C19A C 0.5267(2) 0.3768(6) 0.87275(19) 0.0560(15) Uani 0.869(3) 1 d . . P A 2
H19A H 0.498235 0.374210 0.906484 0.067 Uiso 0.869(3) 1 calc R . P A 2
H19B H 0.554474 0.274586 0.881281 0.067 Uiso 0.869(3) 1 calc R . P A 2
C20A C 0.56199(19) 0.5534(7) 0.87929(19) 0.0619(16) Uani 0.869(3) 1 d . . P A 2
H20A H 0.589784 0.547705 0.919104 0.074 Uiso 0.869(3) 1 calc R . P A 2
H20B H 0.585888 0.565322 0.841623 0.074 Uiso 0.869(3) 1 calc R . P A 2
C21A C 0.52320(19) 0.7185(6) 0.88270(19) 0.0512(12) Uani 0.869(3) 1 d . . P A 2
H21A H 0.489452 0.709534 0.848848 0.061 Uiso 0.869(3) 1 calc R . P A 2
H21B H 0.546489 0.826901 0.873280 0.061 Uiso 0.869(3) 1 calc R . P A 2
C22A C 0.49941(19) 0.7404(5) 0.94857(17) 0.0435(11) Uani 0.869(3) 1 d . . P A 2
H22A H 0.531861 0.785191 0.979796 0.052 Uiso 0.869(3) 1 calc R . P A 2
H22B H 0.487518 0.620313 0.963856 0.052 Uiso 0.869(3) 1 calc R . P A 2
C23A C 0.4467(2) 0.8678(5) 0.94971(19) 0.0456(11) Uani 0.869(3) 1 d . . P A 2
H23A H 0.458708 0.988136 0.934728 0.055 Uiso 0.869(3) 1 calc R . P A 2
H23B H 0.436845 0.880652 0.995245 0.055 Uiso 0.869(3) 1 calc R . P A 2
C24A C 0.3911(2) 0.8088(5) 0.90807(19) 0.0428(10) Uani 0.869(3) 1 d . . P A 2
H24A H 0.400545 0.798989 0.862276 0.051 Uiso 0.869(3) 1 calc R . P A 2
H24B H 0.360340 0.902974 0.910072 0.051 Uiso 0.869(3) 1 calc R . P A 2
C25A C 0.3660(2) 0.6289(6) 0.92894(17) 0.0409(10) Uani 0.869(3) 1 d . . P A 2
H25A H 0.399337 0.546532 0.942038 0.049 Uiso 0.869(3) 1 calc R . P A 2
H25B H 0.343847 0.649399 0.967565 0.049 Uiso 0.869(3) 1 calc R . P A 2
C26A C 0.32488(19) 0.5372(6) 0.87649(17) 0.0423(10) Uani 0.869(3) 1 d . . P A 2
H26A H 0.296134 0.626427 0.856695 0.051 Uiso 0.869(3) 1 calc R . P A 2
H26B H 0.302256 0.440844 0.896452 0.051 Uiso 0.869(3) 1 calc R . P A 2
C27A C 0.14043(15) 0.6775(5) 0.61251(16) 0.0359(9) Uani 0.869(3) 1 d . . P A 2
H27A H 0.105107 0.646709 0.636208 0.043 Uiso 0.869(3) 1 calc R . P A 2
C28A C 0.12376(17) 0.7977(5) 0.55434(16) 0.0366(9) Uani 0.869(3) 1 d . . P A 2
C29A C 0.06705(17) 0.8319(5) 0.52775(19) 0.0435(10) Uani 0.869(3) 1 d . . P A 2
H29A H 0.033783 0.797103 0.549846 0.052 Uiso 0.869(3) 1 calc R . P A 2
C30A C 0.05926(19) 0.9187(5) 0.46772(19) 0.0516(11) Uani 0.869(3) 1 d . . P A 2
H30A H 0.020322 0.943093 0.448587 0.062 Uiso 0.869(3) 1 calc R . P A 2
C31A C 0.1081(2) 0.9700(5) 0.43562(19) 0.0507(11) Uani 0.869(3) 1 d . . P A 2
H31A H 0.102214 1.027879 0.394483 0.061 Uiso 0.869(3) 1 calc R . P A 2
C32A C 0.16428(19) 0.9378(5) 0.46272(17) 0.0459(10) Uani 0.869(3) 1 d . . P A 2
H32A H 0.197570 0.975143 0.441136 0.055 Uiso 0.869(3) 1 calc R . P A 2
C33A C 0.17227(16) 0.8497(5) 0.52226(17) 0.0380(9) Uani 0.869(3) 1 d . . P A 2
C34A C 0.23027(16) 0.7744(5) 0.55259(16) 0.0394(10) Uani 0.869(3) 1 d . . P A 2
H34A H 0.264776 0.818544 0.529960 0.047 Uiso 0.869(3) 1 calc R . P A 2
C35A C 0.23714(17) 0.8182(5) 0.62411(17) 0.0413(10) Uani 0.869(3) 1 d . . P A 2
C36A C 0.28661(17) 0.8933(5) 0.65764(19) 0.0473(11) Uani 0.869(3) 1 d . . P A 2
H36A H 0.320030 0.926790 0.635575 0.057 Uiso 0.869(3) 1 calc R . P A 2
C37A C 0.28658(18) 0.9189(5) 0.7241(2) 0.0477(11) Uani 0.869(3) 1 d . . P A 2
H37A H 0.320475 0.970673 0.747490 0.057 Uiso 0.869(3) 1 calc R . P A 2
C38A C 0.23881(19) 0.8714(5) 0.75698(19) 0.0457(11) Uani 0.869(3) 1 d . . P A 2
H38A H 0.239504 0.892506 0.802439 0.055 Uiso 0.869(3) 1 calc R . P A 2
C39A C 0.18905(18) 0.7917(5) 0.72323(18) 0.0439(11) Uani 0.869(3) 1 d . . P A 2
H39A H 0.156209 0.755330 0.745737 0.053 Uiso 0.869(3) 1 calc R . P A 2
C40A C 0.18829(16) 0.7666(5) 0.65655(17) 0.0379(10) Uani 0.869(3) 1 d . . P A 2
N1A N 0.14642(12) 0.4513(4) 0.47044(13) 0.0267(7) Uani 0.869(3) 1 d . . P A 2
N2A N 0.32319(14) 0.4346(4) 0.76094(14) 0.0335(7) Uani 0.869(3) 1 d . . P A 2
N3A N 0.0090(2) 0.4480(5) 0.22989(19) 0.0561(10) Uani 0.869(3) 1 d . . P A 2
O1A O 0.07662(11) 0.3636(4) 0.53968(13) 0.0364(7) Uani 0.869(3) 1 d . . P A 2
O2A O 0.23537(12) 0.5412(4) 0.43275(12) 0.0402(7) Uani 0.869(3) 1 d . . P A 2
O3A O 0.23509(14) 0.3252(5) 0.79489(13) 0.0495(8) Uani 0.869(3) 1 d . . P A 2
O4A O 0.39142(12) 0.5426(5) 0.69288(14) 0.0415(7) Uani 0.869(3) 1 d . . P A 2
O5A O -0.04493(19) 0.4663(5) 0.22988(17) 0.0797(13) Uani 0.869(3) 1 d . . P A 2
O6A O 0.0347(2) 0.4350(6) 0.18092(16) 0.0866(14) Uani 0.869(3) 1 d . . P A 2
S1A S 0.17821(7) 0.3198(2) 0.64526(7) 0.0361(4) Uani 0.869(3) 1 d . . P A 2
S2A S 0.29589(7) 0.4571(3) 0.56776(8) 0.0429(5) Uani 0.869(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4872 . ?
C1 C4 1.3360 . ?
C1 S1 1.7255 . ?
C2 N1 1.4108 . ?
C2 O1 1.1979 . ?
C3 C4 1.5005 . ?
C3 N1 1.4054 . ?
C3 O2 1.2001 . ?
C4 S2 1.7184 . ?
C5 C6 1.5107 . ?
C5 C8 1.3240 . ?
C5 S1 1.7387 . ?
C6 N2 1.3810 . ?
C6 O3 1.2045 . ?
C7 C8 1.4948 . ?
C7 N2 1.4015 . ?
C7 O4 1.1981 . ?
C8 S2 1.7603 . ?
C9 C10 1.3817 . ?
C9 C14 1.3846 . ?
C9 N1 1.4352 . ?
C10 H10 0.9500 . ?
C10 C11 1.3783 . ?
C11 H11 0.9500 . ?
C11 C12 1.3789 . ?
C12 C13 1.3687 . ?
C12 N3 1.4702 . ?
C13 H13 0.9500 . ?
C13 C14 1.3786 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5134 . ?
C15 C26 1.5354 . ?
C15 N2 1.4792 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5313 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5164 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5332 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5171 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5233 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.5208 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.5272 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5168 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5136 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5245 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2204 . ?
N3 O6 1.2208 . ?
C27 H27 0.9500 . ?
C27 C28 1.3695 . ?
C27 C40 1.3885 . ?
C28 C29 1.4277 . ?
C28 C33 1.4371 . ?
C29 H29 0.9500 . ?
C29 C30 1.3489 . ?
C30 H30 0.9500 . ?
C30 C31 1.3922 . ?
C31 H31 0.9500 . ?
C31 C32 1.3405 . ?
C32 H32 0.9500 . ?
C32 C33 1.4176 . ?
C33 C34 1.3932 . ?
C34 H34 0.9500 . ?
C34 C35 1.3725 . ?
C35 C36 1.4279 . ?
C35 C40 1.4395 . ?
C36 H36 0.9500 . ?
C36 C37 1.3411 . ?
C37 H37 0.9500 . ?
C37 C38 1.4118 . ?
C38 H38 0.9500 . ?
C38 C39 1.3588 . ?
C39 H39 0.9500 . ?
C39 C40 1.4205 . ?
C1A C2A 1.524(4) . ?
C1A C4A 1.547(4) . ?
C1A C27A 1.595(5) . ?
C1A S1A 1.860(3) . ?
C2A N1A 1.396(4) . ?
C2A O1A 1.204(3) . ?
C3A C4A 1.518(4) . ?
C3A N1A 1.403(4) . ?
C3A O2A 1.197(3) . ?
C4A C34A 1.601(5) . ?
C4A S2A 1.830(4) . ?
C5A C6A 1.500(4) . ?
C5A C8A 1.330(4) . ?
C5A S1A 1.731(3) . ?
C6A N2A 1.384(4) . ?
C6A O3A 1.203(3) . ?
C7A C8A 1.493(5) . ?
C7A N2A 1.396(4) . ?
C7A O4A 1.209(3) . ?
C8A S2A 1.731(3) . ?
C9A C10A 1.387(4) . ?
C9A C14A 1.382(4) . ?
C9A N1A 1.431(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.370(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.376(4) . ?
C12A C13A 1.378(5) . ?
C12A N3A 1.467(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.368(4) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.529(4) . ?
C15A C26A 1.530(4) . ?
C15A N2A 1.480(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.530(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.520(5) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.543(5) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.533(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.512(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.515(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.523(5) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.523(5) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.528(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.522(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.516(5) . ?
C27A C40A 1.503(5) . ?
C28A C29A 1.373(5) . ?
C28A C33A 1.386(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.393(5) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.391(5) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.364(5) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.389(4) . ?
C33A C34A 1.510(5) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.506(4) . ?
C35A C36A 1.380(5) . ?
C35A C40A 1.396(4) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.385(5) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.373(5) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.401(5) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.388(4) . ?
N3A O5A 1.227(4) . ?
N3A O6A 1.214(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 118.7 . . ?
C4 C1 C2 109.1 . . ?
C4 C1 S1 132.2 . . ?
N1 C2 C1 106.1 . . ?
O1 C2 C1 126.5 . . ?
O1 C2 N1 127.3 . . ?
N1 C3 C4 105.9 . . ?
O2 C3 C4 126.8 . . ?
O2 C3 N1 127.2 . . ?
C1 C4 C3 108.8 . . ?
C1 C4 S2 131.6 . . ?
C3 C4 S2 119.6 . . ?
C6 C5 S1 119.2 . . ?
C8 C5 C6 108.5 . . ?
C8 C5 S1 132.3 . . ?
N2 C6 C5 106.3 . . ?
O3 C6 C5 126.3 . . ?
O3 C6 N2 127.4 . . ?
N2 C7 C8 106.4 . . ?
O4 C7 C8 127.5 . . ?
O4 C7 N2 126.2 . . ?
C5 C8 C7 108.6 . . ?
C5 C8 S2 130.3 . . ?
C7 C8 S2 121.0 . . ?
C10 C9 C14 120.6 . . ?
C10 C9 N1 119.7 . . ?
C14 C9 N1 119.7 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 N3 118.9 . . ?
C13 C12 C11 122.2 . . ?
C13 C12 N3 119.0 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.7 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C26 111.8 . . ?
C26 C15 H15 107.2 . . ?
N2 C15 H15 107.2 . . ?
N2 C15 C16 110.6 . . ?
N2 C15 C26 112.5 . . ?
C15 C16 H16C 108.5 . . ?
C15 C16 H16D 108.5 . . ?
C15 C16 C17 115.0 . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.5 . . ?
C17 C16 H16D 108.5 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.1 . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.4 . . ?
C17 C18 H18D 108.4 . . ?
C17 C18 C19 115.3 . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.4 . . ?
C19 C18 H18D 108.4 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 C18 113.7 . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 113.8 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 H20C 108.8 . . ?
C21 C20 H20D 108.8 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 C20 112.8 . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
C21 C22 C23 115.8 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.5 . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 C23 114.6 . . ?
C25 C24 H24C 108.6 . . ?
C25 C24 H24D 108.6 . . ?
C24 C25 H25C 108.9 . . ?
C24 C25 H25D 108.9 . . ?
C24 C25 C26 113.3 . . ?
H25C C25 H25D 107.7 . . ?
C26 C25 H25C 108.9 . . ?
C26 C25 H25D 108.9 . . ?
C15 C26 H26C 109.1 . . ?
C15 C26 H26D 109.1 . . ?
C25 C26 C15 112.3 . . ?
C25 C26 H26C 109.1 . . ?
C25 C26 H26D 109.1 . . ?
H26C C26 H26D 107.9 . . ?
C2 N1 C9 124.3 . . ?
C3 N1 C2 110.0 . . ?
C3 N1 C9 125.6 . . ?
C6 N2 C7 110.2 . . ?
C6 N2 C15 126.0 . . ?
C7 N2 C15 123.8 . . ?
O5 N3 C12 118.6 . . ?
O5 N3 O6 123.0 . . ?
O6 N3 C12 118.3 . . ?
C1 S1 C5 96.3 . . ?
C4 S2 C8 96.8 . . ?
C28 C27 H27 118.9 . . ?
C28 C27 C40 122.2 . . ?
C40 C27 H27 118.9 . . ?
C27 C28 C29 122.6 . . ?
C27 C28 C33 119.2 . . ?
C29 C28 C33 118.2 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.7 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 117.5 . . ?
C34 C33 C28 118.5 . . ?
C34 C33 C32 124.0 . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.4 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 122.4 . . ?
C34 C35 C40 118.7 . . ?
C36 C35 C40 118.8 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.3 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.5 . . ?
C40 C39 H39 119.2 . . ?
C27 C40 C35 118.9 . . ?
C27 C40 C39 123.7 . . ?
C39 C40 C35 117.3 . . ?
C2A C1A C4A 105.2(3) . . ?
C2A C1A C27A 107.6(3) . . ?
C2A C1A S1A 104.2(2) . . ?
C4A C1A C27A 108.8(3) . . ?
C4A C1A S1A 119.3(2) . . ?
C27A C1A S1A 110.9(2) . . ?
N1A C2A C1A 108.5(3) . . ?
O1A C2A C1A 125.6(3) . . ?
O1A C2A N1A 125.8(3) . . ?
N1A C3A C4A 109.3(2) . . ?
O2A C3A C4A 124.5(3) . . ?
O2A C3A N1A 126.1(3) . . ?
C1A C4A C34A 108.7(3) . . ?
C1A C4A S2A 120.4(2) . . ?
C3A C4A C1A 104.3(3) . . ?
C3A C4A C34A 107.5(3) . . ?
C3A C4A S2A 107.0(2) . . ?
C34A C4A S2A 108.3(2) . . ?
C6A C5A S1A 124.5(2) . . ?
C8A C5A C6A 108.6(3) . . ?
C8A C5A S1A 126.9(3) . . ?
N2A C6A C5A 106.0(3) . . ?
O3A C6A C5A 126.9(3) . . ?
O3A C6A N2A 127.1(3) . . ?
N2A C7A C8A 105.9(3) . . ?
O4A C7A C8A 128.3(3) . . ?
O4A C7A N2A 125.8(3) . . ?
C5A C8A C7A 108.7(3) . . ?
C5A C8A S2A 125.9(3) . . ?
C7A C8A S2A 125.4(2) . . ?
C10A C9A N1A 119.5(3) . . ?
C14A C9A C10A 120.4(3) . . ?
C14A C9A N1A 120.0(3) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A C9A 120.3(3) . . ?
C11A C10A H10A 119.9 . . ?
C10A C11A H11A 120.8 . . ?
C10A C11A C12A 118.4(3) . . ?
C12A C11A H11A 120.8 . . ?
C11A C12A C13A 122.0(3) . . ?
C11A C12A N3A 118.7(3) . . ?
C13A C12A N3A 119.3(3) . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A C12A 119.4(3) . . ?
C14A C13A H13A 120.3 . . ?
C9A C14A H14A 120.3 . . ?
C13A C14A C9A 119.4(3) . . ?
C13A C14A H14A 120.3 . . ?
C16A C15A H15A 107.1 . . ?
C16A C15A C26A 112.8(3) . . ?
C26A C15A H15A 107.1 . . ?
N2A C15A H15A 107.1 . . ?
N2A C15A C16A 110.1(3) . . ?
N2A C15A C26A 112.3(3) . . ?
C15A C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
C15A C16A C17A 114.8(3) . . ?
H16A C16A H16B 107.5 . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C16A C17A H17A 108.3 . . ?
C16A C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A C16A 115.7(3) . . ?
C18A C17A H17A 108.3 . . ?
C18A C17A H17B 108.3 . . ?
C17A C18A H18A 108.4 . . ?
C17A C18A H18B 108.4 . . ?
C17A C18A C19A 115.7(3) . . ?
H18A C18A H18B 107.4 . . ?
C19A C18A H18A 108.4 . . ?
C19A C18A H18B 108.4 . . ?
C18A C19A H19A 108.7 . . ?
C18A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C20A C19A C18A 114.2(3) . . ?
C20A C19A H19A 108.7 . . ?
C20A C19A H19B 108.7 . . ?
C19A C20A H20A 108.9 . . ?
C19A C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A C19A 113.3(3) . . ?
C21A C20A H20A 108.9 . . ?
C21A C20A H20B 108.9 . . ?
C20A C21A H21A 109.1 . . ?
C20A C21A H21B 109.1 . . ?
C20A C21A C22A 112.5(3) . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A H21A 109.1 . . ?
C22A C21A H21B 109.1 . . ?
C21A C22A H22A 108.5 . . ?
C21A C22A H22B 108.5 . . ?
C21A C22A C23A 114.9(3) . . ?
H22A C22A H22B 107.5 . . ?
C23A C22A H22A 108.5 . . ?
C23A C22A H22B 108.5 . . ?
C22A C23A H23A 108.5 . . ?
C22A C23A H23B 108.5 . . ?
C22A C23A C24A 114.9(3) . . ?
H23A C23A H23B 107.5 . . ?
C24A C23A H23A 108.5 . . ?
C24A C23A H23B 108.5 . . ?
C23A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C23A C24A C25A 113.7(3) . . ?
H24A C24A H24B 107.7 . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 108.7 . . ?
C24A C25A H25B 108.7 . . ?
H25A C25A H25B 107.6 . . ?
C26A C25A C24A 114.1(3) . . ?
C26A C25A H25A 108.7 . . ?
C26A C25A H25B 108.7 . . ?
C15A C26A H26A 109.4 . . ?
C15A C26A H26B 109.4 . . ?
C25A C26A C15A 111.3(3) . . ?
C25A C26A H26A 109.4 . . ?
C25A C26A H26B 109.4 . . ?
H26A C26A H26B 108.0 . . ?
C1A C27A H27A 111.6 . . ?
C28A C27A C1A 105.1(3) . . ?
C28A C27A H27A 111.6 . . ?
C40A C27A C1A 106.9(3) . . ?
C40A C27A H27A 111.6 . . ?
C40A C27A C28A 109.6(3) . . ?
C29A C28A C27A 125.6(3) . . ?
C29A C28A C33A 120.6(3) . . ?
C33A C28A C27A 113.0(3) . . ?
C28A C29A H29A 120.7 . . ?
C28A C29A C30A 118.7(4) . . ?
C30A C29A H29A 120.7 . . ?
C29A C30A H30A 119.8 . . ?
C31A C30A C29A 120.5(4) . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A H31A 119.7 . . ?
C32A C31A C30A 120.5(4) . . ?
C32A C31A H31A 119.7 . . ?
C31A C32A H32A 120.4 . . ?
C31A C32A C33A 119.2(4) . . ?
C33A C32A H32A 120.4 . . ?
C28A C33A C32A 120.5(4) . . ?
C28A C33A C34A 113.3(3) . . ?
C32A C33A C34A 125.5(3) . . ?
C4A C34A H34A 111.8 . . ?
C33A C34A C4A 105.1(3) . . ?
C33A C34A H34A 111.8 . . ?
C35A C34A C4A 106.5(3) . . ?
C35A C34A C33A 109.7(3) . . ?
C35A C34A H34A 111.8 . . ?
C36A C35A C34A 125.9(3) . . ?
C36A C35A C40A 120.8(3) . . ?
C40A C35A C34A 113.2(3) . . ?
C35A C36A H36A 120.7 . . ?
C35A C36A C37A 118.7(4) . . ?
C37A C36A H36A 120.7 . . ?
C36A C37A H37A 119.2 . . ?
C38A C37A C36A 121.7(4) . . ?
C38A C37A H37A 119.2 . . ?
C37A C38A H38A 120.1 . . ?
C37A C38A C39A 119.7(4) . . ?
C39A C38A H38A 120.1 . . ?
C38A C39A H39A 120.4 . . ?
C40A C39A C38A 119.2(4) . . ?
C40A C39A H39A 120.4 . . ?
C35A C40A C27A 112.9(3) . . ?
C39A C40A C27A 127.1(3) . . ?
C39A C40A C35A 119.9(3) . . ?
C2A N1A C3A 112.2(3) . . ?
C2A N1A C9A 123.6(3) . . ?
C3A N1A C9A 123.6(2) . . ?
C6A N2A C7A 110.7(3) . . ?
C6A N2A C15A 126.2(3) . . ?
C7A N2A C15A 123.1(3) . . ?
O5A N3A C12A 117.6(3) . . ?
O6A N3A C12A 118.4(3) . . ?
O6A N3A O5A 124.0(4) . . ?
C5A S1A C1A 99.15(15) . . ?
C8A S2A C4A 100.04(15) . . ?

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
C1 C2 N1 C3 -3.3 . . . . ?
C1 C2 N1 C9 174.1 . . . . ?
C1 C4 S2 C8 -6.4 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.6 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 C2 O1 178.1 . . . . ?
C4 C1 S1 C5 3.4 . . . . ?
C4 C3 N1 C2 3.1 . . . . ?
C4 C3 N1 C9 -174.3 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 -179.6 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.9 . . . . ?
C6 C5 C8 S2 176.0 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 N2 1.3 . . . . ?
C8 C5 C6 O3 -177.8 . . . . ?
C8 C5 S1 C1 -2.3 . . . . ?
C8 C7 N2 C6 -0.9 . . . . ?
C8 C7 N2 C15 178.5 . . . . ?
C9 C10 C11 C12 -0.5 . . . . ?
C10 C9 C14 C13 0.5 . . . . ?
C10 C9 N1 C2 33.6 . . . . ?
C10 C9 N1 C3 -149.3 . . . . ?
C10 C11 C12 C13 0.5 . . . . ?
C10 C11 C12 N3 -178.3 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -13.0 . . . . ?
C11 C12 N3 O6 167.5 . . . . ?
C12 C13 C14 C9 -0.5 . . . . ?
C13 C12 N3 O5 168.1 . . . . ?
C13 C12 N3 O6 -11.4 . . . . ?
C14 C9 C10 C11 0.1 . . . . ?
C14 C9 N1 C2 -146.4 . . . . ?
C14 C9 N1 C3 30.7 . . . . ?
C15 C16 C17 C18 61.6 . . . . ?
C16 C15 C26 C25 77.9 . . . . ?
C16 C15 N2 C6 84.3 . . . . ?
C16 C15 N2 C7 -95.0 . . . . ?
C16 C17 C18 C19 61.9 . . . . ?
C17 C18 C19 C20 -160.7 . . . . ?
C18 C19 C20 C21 73.8 . . . . ?
C19 C20 C21 C22 74.5 . . . . ?
C20 C21 C22 C23 -158.6 . . . . ?
C21 C22 C23 C24 63.8 . . . . ?
C22 C23 C24 C25 61.7 . . . . ?
C23 C24 C25 C26 -161.8 . . . . ?
C24 C25 C26 C15 73.2 . . . . ?
C26 C15 C16 C17 -159.5 . . . . ?
C26 C15 N2 C6 -41.5 . . . . ?
C26 C15 N2 C7 139.2 . . . . ?
N1 C3 C4 C1 -1.6 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -179.9 . . . . ?
N1 C9 C14 C13 -179.5 . . . . ?
N2 C7 C8 C5 1.8 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 74.3 . . . . ?
N2 C15 C26 C25 -156.9 . . . . ?
N3 C12 C13 C14 178.8 . . . . ?
O1 C2 N1 C3 -179.1 . . . . ?
O1 C2 N1 C9 -1.7 . . . . ?
O2 C3 C4 C1 -177.6 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 1.6 . . . . ?
O3 C6 N2 C7 178.9 . . . . ?
O3 C6 N2 C15 -0.5 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.6 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 -1.5 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C6 O3 2.0 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.7 . . . . ?
C27 C28 C29 C30 179.8 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -1.3 . . . . ?
C28 C27 C40 C35 0.8 . . . . ?
C28 C27 C40 C39 179.5 . . . . ?
C28 C29 C30 C31 1.1 . . . . ?
C28 C33 C34 C35 0.7 . . . . ?
C29 C28 C33 C32 -1.2 . . . . ?
C29 C28 C33 C34 178.0 . . . . ?
C29 C30 C31 C32 -2.1 . . . . ?
C30 C31 C32 C33 1.3 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -178.9 . . . . ?
C32 C33 C34 C35 179.9 . . . . ?
C33 C28 C29 C30 0.5 . . . . ?
C33 C34 C35 C36 -179.4 . . . . ?
C33 C34 C35 C40 0.6 . . . . ?
C34 C35 C36 C37 178.5 . . . . ?
C34 C35 C40 C27 -1.3 . . . . ?
C34 C35 C40 C39 179.9 . . . . ?
C35 C36 C37 C38 0.2 . . . . ?
C36 C35 C40 C27 178.7 . . . . ?
C36 C35 C40 C39 -0.2 . . . . ?
C36 C37 C38 C39 2.9 . . . . ?
C37 C38 C39 C40 -4.6 . . . . ?
C38 C39 C40 C27 -175.6 . . . . ?
C38 C39 C40 C35 3.2 . . . . ?
C40 C27 C28 C29 -178.7 . . . . ?
C40 C27 C28 C33 0.5 . . . . ?
C40 C35 C36 C37 -1.5 . . . . ?
C1A C2A N1A C3A 7.8(4) . . . . ?
C1A C2A N1A C9A -163.1(3) . . . . ?
C1A C4A C34A C33A -58.7(3) . . . . ?
C1A C4A C34A C35A 57.6(4) . . . . ?
C1A C4A S2A C8A -36.2(3) . . . . ?
C1A C27A C28A C29A 108.2(4) . . . . ?
C1A C27A C28A C33A -61.7(4) . . . . ?
C1A C27A C40A C35A 60.2(4) . . . . ?
C1A C27A C40A C39A -116.4(4) . . . . ?
C2A C1A C4A C3A 0.8(3) . . . . ?
C2A C1A C4A C34A 115.2(3) . . . . ?
C2A C1A C4A S2A -119.1(3) . . . . ?
C2A C1A C27A C28A -55.0(3) . . . . ?
C2A C1A C27A C40A -171.5(3) . . . . ?
C2A C1A S1A C5A 156.2(2) . . . . ?
C3A C4A C34A C33A 53.6(3) . . . . ?
C3A C4A C34A C35A 169.9(3) . . . . ?
C3A C4A S2A C8A -154.8(2) . . . . ?
C4A C1A C2A N1A -5.0(4) . . . . ?
C4A C1A C2A O1A 178.6(3) . . . . ?
C4A C1A C27A C28A 58.5(3) . . . . ?
C4A C1A C27A C40A -57.9(3) . . . . ?
C4A C1A S1A C5A 39.2(3) . . . . ?
C4A C3A N1A C2A -7.3(4) . . . . ?
C4A C3A N1A C9A 163.6(3) . . . . ?
C4A C34A C35A C36A 116.1(4) . . . . ?
C4A C34A C35A C40A -60.8(4) . . . . ?
C5A C6A N2A C7A 0.8(4) . . . . ?
C5A C6A N2A C15A -180.0(3) . . . . ?
C5A C8A S2A C4A 42.1(4) . . . . ?
C6A C5A C8A C7A -3.1(4) . . . . ?
C6A C5A C8A S2A 179.6(2) . . . . ?
C6A C5A S1A C1A 138.0(3) . . . . ?
C7A C8A S2A C4A -134.7(3) . . . . ?
C8A C5A C6A N2A 1.5(4) . . . . ?
C8A C5A C6A O3A -178.3(3) . . . . ?
C8A C5A S1A C1A -40.4(3) . . . . ?
C8A C7A N2A C6A -2.6(4) . . . . ?
C8A C7A N2A C15A 178.2(3) . . . . ?
C9A C10A C11A C12A -0.8(5) . . . . ?
C10A C9A C14A C13A 2.2(5) . . . . ?
C10A C9A N1A C2A 35.6(4) . . . . ?
C10A C9A N1A C3A -134.3(3) . . . . ?
C10A C11A C12A C13A 1.6(5) . . . . ?
C10A C11A C12A N3A -178.0(3) . . . . ?
C11A C12A C13A C14A -0.5(5) . . . . ?
C11A C12A N3A O5A -16.0(5) . . . . ?
C11A C12A N3A O6A 163.8(3) . . . . ?
C12A C13A C14A C9A -1.4(5) . . . . ?
C13A C12A N3A O5A 164.4(4) . . . . ?
C13A C12A N3A O6A -15.8(5) . . . . ?
C14A C9A C10A C11A -1.0(5) . . . . ?
C14A C9A N1A C2A -147.2(3) . . . . ?
C14A C9A N1A C3A 42.9(4) . . . . ?
C15A C16A C17A C18A 60.1(4) . . . . ?
C16A C15A C26A C25A 78.6(4) . . . . ?
C16A C15A N2A C6A 84.3(4) . . . . ?
C16A C15A N2A C7A -96.6(4) . . . . ?
C16A C17A C18A C19A 63.3(4) . . . . ?
C17A C18A C19A C20A -157.8(3) . . . . ?
C18A C19A C20A C21A 71.7(4) . . . . ?
C19A C20A C21A C22A 76.0(4) . . . . ?
C20A C21A C22A C23A -162.8(3) . . . . ?
C21A C22A C23A C24A 63.0(4) . . . . ?
C22A C23A C24A C25A 61.6(4) . . . . ?
C23A C24A C25A C26A -160.2(3) . . . . ?
C24A C25A C26A C15A 74.0(4) . . . . ?
C26A C15A C16A C17A -161.0(3) . . . . ?
C26A C15A N2A C6A -42.4(4) . . . . ?
C26A C15A N2A C7A 136.7(3) . . . . ?
C27A C1A C2A N1A 110.9(3) . . . . ?
C27A C1A C2A O1A -65.5(4) . . . . ?
C27A C1A C4A C3A -114.3(3) . . . . ?
C27A C1A C4A C34A 0.1(4) . . . . ?
C27A C1A C4A S2A 125.8(3) . . . . ?
C27A C1A S1A C5A -88.3(2) . . . . ?
C27A C28A C29A C30A -168.7(3) . . . . ?
C27A C28A C33A C32A 170.6(3) . . . . ?
C27A C28A C33A C34A 0.1(4) . . . . ?
C28A C27A C40A C35A -53.2(4) . . . . ?
C28A C27A C40A C39A 130.2(4) . . . . ?
C28A C29A C30A C31A -0.2(5) . . . . ?
C28A C33A C34A C4A 61.4(4) . . . . ?
C28A C33A C34A C35A -52.7(4) . . . . ?
C29A C28A C33A C32A 0.2(5) . . . . ?
C29A C28A C33A C34A -170.3(3) . . . . ?
C29A C30A C31A C32A -0.7(6) . . . . ?
C30A C31A C32A C33A 1.3(6) . . . . ?
C31A C32A C33A C28A -1.0(5) . . . . ?
C31A C32A C33A C34A 168.2(3) . . . . ?
C32A C33A C34A C4A -108.5(4) . . . . ?
C32A C33A C34A C35A 137.4(3) . . . . ?
C33A C28A C29A C30A 0.5(5) . . . . ?
C33A C34A C35A C36A -130.7(4) . . . . ?
C33A C34A C35A C40A 52.4(4) . . . . ?
C34A C4A S2A C8A 89.6(2) . . . . ?
C34A C35A C36A C37A -177.6(4) . . . . ?
C34A C35A C40A C27A 0.6(4) . . . . ?
C34A C35A C40A C39A 177.5(3) . . . . ?
C35A C36A C37A C38A 0.1(6) . . . . ?
C36A C35A C40A C27A -176.5(3) . . . . ?
C36A C35A C40A C39A 0.4(6) . . . . ?
C36A C37A C38A C39A 1.3(6) . . . . ?
C37A C38A C39A C40A -1.7(5) . . . . ?
C38A C39A C40A C27A 177.4(3) . . . . ?
C38A C39A C40A C35A 0.9(5) . . . . ?
C40A C27A C28A C29A -137.2(4) . . . . ?
C40A C27A C28A C33A 52.9(4) . . . . ?
C40A C35A C36A C37A -0.9(6) . . . . ?
N1A C3A C4A C1A 3.6(4) . . . . ?
N1A C3A C4A C34A -111.6(3) . . . . ?
N1A C3A C4A S2A 132.2(2) . . . . ?
N1A C9A C10A C11A 176.1(3) . . . . ?
N1A C9A C14A C13A -174.9(3) . . . . ?
N2A C7A C8A C5A 3.6(4) . . . . ?
N2A C7A C8A S2A -179.1(2) . . . . ?
N2A C15A C16A C17A 72.6(4) . . . . ?
N2A C15A C26A C25A -156.2(3) . . . . ?
N3A C12A C13A C14A 179.1(3) . . . . ?
O1A C2A N1A C3A -175.9(3) . . . . ?
O1A C2A N1A C9A 13.2(5) . . . . ?
O2A C3A C4A C1A 179.8(3) . . . . ?
O2A C3A C4A C34A 64.5(4) . . . . ?
O2A C3A C4A S2A -51.6(4) . . . . ?
O2A C3A N1A C2A 176.6(3) . . . . ?
O2A C3A N1A C9A -12.5(5) . . . . ?
O3A C6A N2A C7A -179.3(3) . . . . ?
O3A C6A N2A C15A -0.1(6) . . . . ?
O4A C7A C8A C5A -176.2(3) . . . . ?
O4A C7A C8A S2A 1.1(5) . . . . ?
O4A C7A N2A C6A 177.2(3) . . . . ?
O4A C7A N2A C15A -2.1(5) . . . . ?
S1A C1A C2A N1A -131.3(2) . . . . ?
S1A C1A C2A O1A 52.3(4) . . . . ?
S1A C1A C4A C3A 117.2(3) . . . . ?
S1A C1A C4A C34A -128.4(3) . . . . ?
S1A C1A C4A S2A -2.7(4) . . . . ?
S1A C1A C27A C28A -168.4(2) . . . . ?
S1A C1A C27A C40A 75.1(3) . . . . ?
S1A C5A C6A N2A -177.1(2) . . . . ?
S1A C5A C6A O3A 3.0(5) . . . . ?
S1A C5A C8A C7A 175.5(2) . . . . ?
S1A C5A C8A S2A -1.8(5) . . . . ?
S2A C4A C34A C33A 168.9(2) . . . . ?
S2A C4A C34A C35A -74.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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#######################################################################

data_119h_17db16_dabna_119h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006422'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.02(C26 H27 N3 O6 S2), 0.02(C14 H10), 0.98(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.6668(15)
_cell_length_b                   7.4500(5)
_cell_length_c                   20.5289(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.068(4)
_cell_angle_gamma                90
_cell_volume                     3453.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2689
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_unetI/netI     0.1313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.804
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3009
_reflns_number_total             6071
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      0.877
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Same fragment restrains
{C9A, C10A, C11A, C12A, C13A, C14A} sigma for 1-2: 0.002, 1-3: 0.004
as
{C9, C10, C11, C12, C13, C14}
3. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=Uiso(C6)=Uiso(C7)=Uiso(C8)=
 Uiso(C9)=Uiso(C10)=Uiso(C11)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=Uiso(C16)=
 Uiso(C17)=Uiso(C18)=Uiso(C19)=Uiso(C20)=Uiso(C21)=Uiso(C22)=Uiso(C23)=
 Uiso(C24)=Uiso(C25)=Uiso(C26)=Uiso(N1)=Uiso(N2)=Uiso(N3)=Uiso(O1)=Uiso(O2)=
 Uiso(O3)=Uiso(O4)=Uiso(O5)=Uiso(O6)=Uiso(S1)=Uiso(S2)=Uiso(C27)=Uiso(C28)=
 Uiso(C29)=Uiso(C30)=Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=
 Uiso(C36)=Uiso(C37)=Uiso(C38)=Uiso(C39)=Uiso(C40)=FVAR(2)
4.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
4.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.2054(16) 0.396(4) 0.5816(15) 0.040(9) Uiso 0.021(2) 1 d . . P A 1
C2 C 0.1510(17) 0.380(5) 0.5360(16) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C3 C 0.2272(18) 0.488(5) 0.4796(14) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C4 C 0.2497(16) 0.459(4) 0.5494(14) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C5 C 0.2735(16) 0.402(4) 0.6888(13) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C6 C 0.2942(18) 0.385(5) 0.7602(13) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C7 C 0.3693(16) 0.502(4) 0.7066(14) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C8 C 0.3177(16) 0.467(3) 0.6579(13) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C9 C 0.1295(19) 0.420(5) 0.4151(17) 0.040(9) Uiso 0.021(2) 1 d DG . P A 1
C10 C 0.0692(19) 0.448(6) 0.416(2) 0.040(9) Uiso 0.021(2) 1 d DG . P A 1
H10 H 0.053178 0.475069 0.456306 0.048 Uiso 0.021(2) 1 calc R . P A 1
C11 C 0.033(2) 0.437(7) 0.359(2) 0.040(9) Uiso 0.021(2) 1 d DG . P A 1
H11 H -0.008896 0.454957 0.359503 0.048 Uiso 0.021(2) 1 calc R . P A 1
C12 C 0.057(2) 0.399(7) 0.302(2) 0.040(9) Uiso 0.021(2) 1 d DG . P A 1
C13 C 0.117(2) 0.371(8) 0.3002(17) 0.040(9) Uiso 0.021(2) 1 d DG . P A 1
H13 H 0.132889 0.345596 0.259949 0.048 Uiso 0.021(2) 1 calc R . P A 1
C14 C 0.154(2) 0.381(7) 0.3573(16) 0.040(9) Uiso 0.021(2) 1 d DG . P A 1
H14 H 0.194889 0.361262 0.356880 0.048 Uiso 0.021(2) 1 calc R . P A 1
C15 C 0.3908(19) 0.457(5) 0.8284(14) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H15 H 0.422459 0.546672 0.821842 0.048 Uiso 0.021(2) 1 calc R . P A 1
C16 C 0.421(2) 0.277(5) 0.8424(17) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H16C H 0.391245 0.180930 0.836237 0.048 Uiso 0.021(2) 1 calc R . P A 1
H16D H 0.437310 0.275190 0.888817 0.048 Uiso 0.021(2) 1 calc R . P A 1
C17 C 0.472(2) 0.234(6) 0.7999(19) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H17C H 0.486879 0.112666 0.811353 0.048 Uiso 0.021(2) 1 calc R . P A 1
H17D H 0.455443 0.231628 0.753589 0.048 Uiso 0.021(2) 1 calc R . P A 1
C18 C 0.5234(19) 0.365(7) 0.807(2) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H18C H 0.508300 0.486227 0.794173 0.048 Uiso 0.021(2) 1 calc R . P A 1
H18D H 0.551844 0.330399 0.774858 0.048 Uiso 0.021(2) 1 calc R . P A 1
C19 C 0.557(2) 0.376(7) 0.874(2) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H19C H 0.527663 0.369773 0.907723 0.048 Uiso 0.021(2) 1 calc R . P A 1
H19D H 0.583222 0.271039 0.880802 0.048 Uiso 0.021(2) 1 calc R . P A 1
C20 C 0.593(2) 0.547(8) 0.886(2) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H20C H 0.616942 0.564939 0.847997 0.048 Uiso 0.021(2) 1 calc R . P A 1
H20D H 0.621371 0.529737 0.925076 0.048 Uiso 0.021(2) 1 calc R . P A 1
C21 C 0.556(2) 0.715(7) 0.895(2) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H21C H 0.581378 0.822350 0.889574 0.048 Uiso 0.021(2) 1 calc R . P A 1
H21D H 0.523069 0.718759 0.860486 0.048 Uiso 0.021(2) 1 calc R . P A 1
C22 C 0.532(2) 0.723(7) 0.961(2) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H22C H 0.564223 0.763993 0.993778 0.048 Uiso 0.021(2) 1 calc R . P A 1
H22D H 0.521374 0.599371 0.973690 0.048 Uiso 0.021(2) 1 calc R . P A 1
C23 C 0.478(3) 0.844(7) 0.966(2) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H23C H 0.468931 0.848274 1.012382 0.048 Uiso 0.021(2) 1 calc R . P A 1
H23D H 0.488730 0.967570 0.953422 0.048 Uiso 0.021(2) 1 calc R . P A 1
C24 C 0.423(2) 0.786(7) 0.9241(19) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H24C H 0.432113 0.786140 0.877781 0.048 Uiso 0.021(2) 1 calc R . P A 1
H24D H 0.391577 0.875708 0.928688 0.048 Uiso 0.021(2) 1 calc R . P A 1
C25 C 0.400(2) 0.602(7) 0.9404(15) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H25C H 0.378656 0.611535 0.980535 0.048 Uiso 0.021(2) 1 calc R . P A 1
H25D H 0.433648 0.519568 0.949941 0.048 Uiso 0.021(2) 1 calc R . P A 1
C26 C 0.358(2) 0.522(7) 0.8860(14) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H26C H 0.328237 0.612872 0.870329 0.048 Uiso 0.021(2) 1 calc R . P A 1
H26D H 0.336402 0.419237 0.903714 0.048 Uiso 0.021(2) 1 calc R . P A 1
N1 N 0.1676(18) 0.432(5) 0.4744(16) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
N2 N 0.3519(18) 0.448(4) 0.7670(13) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
N3 N 0.019(3) 0.392(8) 0.241(2) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
O1 O 0.1037(17) 0.324(6) 0.5486(19) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
O2 O 0.2555(19) 0.538(6) 0.4365(14) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
O3 O 0.266(2) 0.326(6) 0.8021(14) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
O4 O 0.4165(16) 0.565(5) 0.6967(15) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
O5 O -0.035(3) 0.388(9) 0.244(2) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
O6 O 0.042(3) 0.390(9) 0.190(2) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
S1 S 0.2014(17) 0.338(5) 0.6621(15) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
S2 S 0.3227(16) 0.505(5) 0.5744(13) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C27 C 0.131(3) 0.821(12) 0.617(3) 0.040(9) Uiso 0.021(2) 1 d . . P A 1
H27 H 0.094355 0.780776 0.629383 0.048 Uiso 0.021(2) 1 calc R . P A 1
C28 C 0.136(3) 0.867(9) 0.553(3) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C29 C 0.087(3) 0.859(14) 0.505(4) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H29 H 0.049122 0.820173 0.517047 0.048 Uiso 0.021(2) 1 calc R . P A 1
C30 C 0.092(4) 0.905(14) 0.442(4) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H30 H 0.058807 0.900566 0.410971 0.048 Uiso 0.021(2) 1 calc R . P A 1
C31 C 0.147(4) 0.958(13) 0.424(3) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H31 H 0.150900 0.986502 0.379242 0.048 Uiso 0.021(2) 1 calc R . P A 1
C32 C 0.195(4) 0.971(12) 0.467(3) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H32 H 0.231426 1.010466 0.452517 0.048 Uiso 0.021(2) 1 calc R . P A 1
C33 C 0.192(3) 0.927(8) 0.533(3) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C34 C 0.240(3) 0.940(10) 0.581(3) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H34 H 0.276780 0.981244 0.567757 0.048 Uiso 0.021(2) 1 calc R . P A 1
C35 C 0.235(3) 0.897(9) 0.644(3) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C36 C 0.284(4) 0.912(13) 0.693(4) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H36 H 0.321466 0.951227 0.680576 0.048 Uiso 0.021(2) 1 calc R . P A 1
C37 C 0.278(5) 0.872(14) 0.755(4) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H37 H 0.311292 0.883740 0.787087 0.048 Uiso 0.021(2) 1 calc R . P A 1
C38 C 0.223(5) 0.813(15) 0.775(3) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H38 H 0.218985 0.790712 0.819654 0.048 Uiso 0.021(2) 1 calc R . P A 1
C39 C 0.176(4) 0.788(14) 0.730(3) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
H39 H 0.140377 0.740327 0.743593 0.048 Uiso 0.021(2) 1 calc R . P A 1
C40 C 0.179(3) 0.833(10) 0.663(3) 0.040(9) Uiso 0.021(2) 1 d G . P A 1
C1A C 0.16974(12) 0.4999(4) 0.58344(14) 0.0286(8) Uani 0.979(2) 1 d . . P A 2
C2A C 0.12490(14) 0.4254(4) 0.53093(15) 0.0296(8) Uani 0.979(2) 1 d . . P A 2
C3A C 0.20538(13) 0.5129(4) 0.47551(15) 0.0304(8) Uani 0.979(2) 1 d . . P A 2
C4A C 0.22329(12) 0.5585(4) 0.54679(14) 0.0322(8) Uani 0.979(2) 1 d . . P A 2
C5A C 0.24818(14) 0.3764(4) 0.68075(15) 0.0304(8) Uani 0.979(2) 1 d . . P A 2
C6A C 0.26559(15) 0.3754(4) 0.75309(16) 0.0342(9) Uani 0.979(2) 1 d . . P A 2
C7A C 0.34401(14) 0.4787(4) 0.70029(15) 0.0309(8) Uani 0.979(2) 1 d . . P A 2
C8A C 0.29442(13) 0.4323(4) 0.65030(14) 0.0305(8) Uani 0.979(2) 1 d . . P A 2
C9A C 0.11108(10) 0.4373(4) 0.40874(11) 0.0251(7) Uani 0.979(2) 1 d D . P A 2
C10A C 0.05321(10) 0.4982(4) 0.40507(12) 0.0300(8) Uani 0.979(2) 1 d D . P A 2
H10A H 0.036816 0.540072 0.443300 0.036 Uiso 0.979(2) 1 calc R . P A 2
C11A C 0.01954(10) 0.4982(4) 0.34612(12) 0.0336(9) Uani 0.979(2) 1 d D . P A 2
H11A H -0.020261 0.539491 0.342924 0.040 Uiso 0.979(2) 1 calc R . P A 2
C12A C 0.04473(11) 0.4369(4) 0.29183(12) 0.0358(9) Uani 0.979(2) 1 d D . P A 2
C13A C 0.10180(11) 0.3746(4) 0.29469(12) 0.0362(9) Uani 0.979(2) 1 d D . P A 2
H13A H 0.118035 0.333173 0.256310 0.043 Uiso 0.979(2) 1 calc R . P A 2
C14A C 0.13515(11) 0.3729(4) 0.35390(12) 0.0310(8) Uani 0.979(2) 1 d D . P A 2
H14A H 0.174486 0.327652 0.357076 0.037 Uiso 0.979(2) 1 calc R . P A 2
C15A C 0.36002(13) 0.4569(4) 0.82364(14) 0.0313(8) Uani 0.979(2) 1 d . . P A 2
H15A H 0.392810 0.541998 0.815992 0.038 Uiso 0.979(2) 1 calc R . P A 2
C16A C 0.38865(15) 0.2783(4) 0.84457(15) 0.0412(9) Uani 0.979(2) 1 d . . P A 2
H16A H 0.357806 0.183849 0.841134 0.049 Uiso 0.979(2) 1 calc R . P A 2
H16B H 0.404054 0.287023 0.891115 0.049 Uiso 0.979(2) 1 calc R . P A 2
C17A C 0.43939(17) 0.2203(4) 0.80443(16) 0.0524(11) Uani 0.979(2) 1 d . . P A 2
H17A H 0.453646 0.101149 0.820299 0.063 Uiso 0.979(2) 1 calc R . P A 2
H17B H 0.423296 0.205832 0.758306 0.063 Uiso 0.979(2) 1 calc R . P A 2
C18A C 0.49226(15) 0.3469(5) 0.80628(16) 0.0479(10) Uani 0.979(2) 1 d . . P A 2
H18A H 0.478326 0.465800 0.789738 0.058 Uiso 0.979(2) 1 calc R . P A 2
H18B H 0.520488 0.300633 0.776184 0.058 Uiso 0.979(2) 1 calc R . P A 2
C19A C 0.52509(16) 0.3717(5) 0.87384(16) 0.0528(11) Uani 0.979(2) 1 d . . P A 2
H19A H 0.551772 0.267926 0.883333 0.063 Uiso 0.979(2) 1 calc R . P A 2
H19B H 0.495949 0.372927 0.907028 0.063 Uiso 0.979(2) 1 calc R . P A 2
C20A C 0.56173(15) 0.5453(6) 0.87990(17) 0.0617(12) Uani 0.979(2) 1 d . . P A 2
H20A H 0.589667 0.538345 0.919706 0.074 Uiso 0.979(2) 1 calc R . P A 2
H20B H 0.585383 0.555071 0.841761 0.074 Uiso 0.979(2) 1 calc R . P A 2
C21A C 0.52389(15) 0.7135(5) 0.88352(17) 0.0501(10) Uani 0.979(2) 1 d . . P A 2
H21A H 0.547962 0.819786 0.874193 0.060 Uiso 0.979(2) 1 calc R . P A 2
H21B H 0.490265 0.706895 0.849375 0.060 Uiso 0.979(2) 1 calc R . P A 2
C22A C 0.49995(15) 0.7374(4) 0.94971(16) 0.0416(9) Uani 0.979(2) 1 d . . P A 2
H22A H 0.532385 0.781729 0.981057 0.050 Uiso 0.979(2) 1 calc R . P A 2
H22B H 0.487731 0.618477 0.965336 0.050 Uiso 0.979(2) 1 calc R . P A 2
C23A C 0.44779(14) 0.8653(4) 0.95052(16) 0.0442(10) Uani 0.979(2) 1 d . . P A 2
H23A H 0.460009 0.984426 0.935082 0.053 Uiso 0.979(2) 1 calc R . P A 2
H23B H 0.437903 0.879462 0.996264 0.053 Uiso 0.979(2) 1 calc R . P A 2
C24A C 0.39229(14) 0.8066(4) 0.90888(16) 0.0415(9) Uani 0.979(2) 1 d . . P A 2
H24A H 0.401840 0.795495 0.862913 0.050 Uiso 0.979(2) 1 calc R . P A 2
H24B H 0.361868 0.901509 0.910448 0.050 Uiso 0.979(2) 1 calc R . P A 2
C25A C 0.36623(14) 0.6296(4) 0.92989(15) 0.0376(9) Uani 0.979(2) 1 d . . P A 2
H25A H 0.399081 0.546331 0.943428 0.045 Uiso 0.979(2) 1 calc R . P A 2
H25B H 0.343959 0.651609 0.968482 0.045 Uiso 0.979(2) 1 calc R . P A 2
C26A C 0.32518(13) 0.5396(4) 0.87696(14) 0.0370(9) Uani 0.979(2) 1 d . . P A 2
H26A H 0.296873 0.629291 0.856977 0.044 Uiso 0.979(2) 1 calc R . P A 2
H26B H 0.302159 0.444472 0.896920 0.044 Uiso 0.979(2) 1 calc R . P A 2
C27A C 0.14112(13) 0.6740(4) 0.61270(14) 0.0332(8) Uani 0.979(2) 1 d . . P A 2
H27A H 0.105896 0.643235 0.636604 0.040 Uiso 0.979(2) 1 calc R . P A 2
C28A C 0.12437(15) 0.7940(4) 0.55417(16) 0.0323(9) Uani 0.979(2) 1 d . . P A 2
C29A C 0.06766(14) 0.8289(4) 0.52756(17) 0.0396(9) Uani 0.979(2) 1 d . . P A 2
H29A H 0.034534 0.794377 0.549967 0.047 Uiso 0.979(2) 1 calc R . P A 2
C30A C 0.05954(16) 0.9151(5) 0.46765(18) 0.0482(10) Uani 0.979(2) 1 d . . P A 2
H30A H 0.020533 0.938113 0.448625 0.058 Uiso 0.979(2) 1 calc R . P A 2
C31A C 0.10760(18) 0.9682(5) 0.43522(18) 0.0501(11) Uani 0.979(2) 1 d . . P A 2
H31A H 0.101426 1.026450 0.394009 0.060 Uiso 0.979(2) 1 calc R . P A 2
C32A C 0.16474(16) 0.9366(5) 0.46271(16) 0.0431(9) Uani 0.979(2) 1 d . . P A 2
H32A H 0.197925 0.976396 0.441438 0.052 Uiso 0.979(2) 1 calc R . P A 2
C33A C 0.17260(15) 0.8457(4) 0.52184(16) 0.0362(9) Uani 0.979(2) 1 d . . P A 2
C34A C 0.23048(14) 0.7716(4) 0.55229(15) 0.0375(9) Uani 0.979(2) 1 d . . P A 2
H34A H 0.264925 0.815741 0.529565 0.045 Uiso 0.979(2) 1 calc R . P A 2
C35A C 0.23710(15) 0.8149(4) 0.62428(16) 0.0361(9) Uani 0.979(2) 1 d . . P A 2
C36A C 0.28646(15) 0.8909(4) 0.65764(18) 0.0457(10) Uani 0.979(2) 1 d . . P A 2
H36A H 0.319743 0.923850 0.635216 0.055 Uiso 0.979(2) 1 calc R . P A 2
C37A C 0.28658(17) 0.9185(5) 0.7246(2) 0.0493(10) Uani 0.979(2) 1 d . . P A 2
H37A H 0.320167 0.971372 0.748128 0.059 Uiso 0.979(2) 1 calc R . P A 2
C38A C 0.23846(17) 0.8700(5) 0.75727(18) 0.0470(11) Uani 0.979(2) 1 d . . P A 2
H38A H 0.238887 0.891471 0.802924 0.056 Uiso 0.979(2) 1 calc R . P A 2
C39A C 0.18914(16) 0.7895(5) 0.72382(17) 0.0415(10) Uani 0.979(2) 1 d . . P A 2
H39A H 0.156436 0.752790 0.746527 0.050 Uiso 0.979(2) 1 calc R . P A 2
C40A C 0.18864(15) 0.7639(4) 0.65673(16) 0.0345(9) Uani 0.979(2) 1 d . . P A 2
N1A N 0.14685(10) 0.4488(3) 0.46956(11) 0.0258(6) Uani 0.979(2) 1 d . . P A 2
N2A N 0.32371(10) 0.4365(3) 0.76094(12) 0.0300(7) Uani 0.979(2) 1 d . . P A 2
N3A N 0.00916(16) 0.4428(5) 0.22823(16) 0.0560(9) Uani 0.979(2) 1 d . . P A 2
O1A O 0.07730(9) 0.3636(3) 0.53957(10) 0.0330(6) Uani 0.979(2) 1 d . . P A 2
O2A O 0.23563(9) 0.5373(3) 0.43135(10) 0.0398(6) Uani 0.979(2) 1 d . . P A 2
O3A O 0.23530(10) 0.3293(3) 0.79554(11) 0.0461(6) Uani 0.979(2) 1 d . . P A 2
O4A O 0.39167(9) 0.5418(3) 0.69216(10) 0.0387(6) Uani 0.979(2) 1 d . . P A 2
O5A O -0.04457(13) 0.4603(4) 0.22845(13) 0.0836(10) Uani 0.979(2) 1 d . . P A 2
O6A O 0.03488(14) 0.4269(5) 0.17902(13) 0.0864(11) Uani 0.979(2) 1 d . . P A 2
S1A S 0.17878(4) 0.32177(13) 0.64524(5) 0.0347(2) Uani 0.979(2) 1 d . . P A 2
S2A S 0.29601(4) 0.45580(14) 0.56680(4) 0.0384(3) Uani 0.979(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4866 . ?
C1 C4 1.3352 . ?
C1 S1 1.7171 . ?
C2 N1 1.4043 . ?
C2 O1 1.1997 . ?
C3 C4 1.4936 . ?
C3 N1 1.4082 . ?
C3 O2 1.1975 . ?
C4 S2 1.7212 . ?
C5 C6 1.5034 . ?
C5 C8 1.3234 . ?
C5 S1 1.7422 . ?
C6 N2 1.3838 . ?
C6 O3 1.2017 . ?
C7 C8 1.4941 . ?
C7 N2 1.3953 . ?
C7 O4 1.2004 . ?
C8 S2 1.7509 . ?
C9 C10 1.3847 . ?
C9 C14 1.3793 . ?
C9 N1 1.4317 . ?
C10 H10 0.9500 . ?
C10 C11 1.3745 . ?
C11 H11 0.9500 . ?
C11 C12 1.3745 . ?
C12 C13 1.3713 . ?
C12 N3 1.4661 . ?
C13 H13 0.9500 . ?
C13 C14 1.3751 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5194 . ?
C15 C26 1.5324 . ?
C15 N2 1.4751 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5303 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5200 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5281 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5227 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5293 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.5146 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.5323 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5174 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5180 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5232 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2224 . ?
N3 O6 1.2168 . ?
C27 H27 0.9500 . ?
C27 C28 1.3627 . ?
C27 C40 1.3867 . ?
C28 C29 1.4261 . ?
C28 C33 1.4391 . ?
C29 H29 0.9500 . ?
C29 C30 1.3436 . ?
C30 H30 0.9500 . ?
C30 C31 1.3931 . ?
C31 H31 0.9500 . ?
C31 C32 1.3401 . ?
C32 H32 0.9500 . ?
C32 C33 1.4104 . ?
C33 C34 1.3917 . ?
C34 H34 0.9500 . ?
C34 C35 1.3657 . ?
C35 C36 1.4266 . ?
C35 C40 1.4416 . ?
C36 H36 0.9500 . ?
C36 C37 1.3344 . ?
C37 H37 0.9500 . ?
C37 C38 1.4142(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.3583 . ?
C39 H39 0.9500 . ?
C39 C40 1.4137 . ?
C1A C2A 1.520(4) . ?
C1A C4A 1.547(4) . ?
C1A C27A 1.591(4) . ?
C1A S1A 1.835(3) . ?
C2A N1A 1.406(3) . ?
C2A O1A 1.201(3) . ?
C3A C4A 1.522(4) . ?
C3A N1A 1.405(3) . ?
C3A O2A 1.198(3) . ?
C4A C34A 1.599(4) . ?
C4A S2A 1.831(3) . ?
C5A C6A 1.503(4) . ?
C5A C8A 1.333(4) . ?
C5A S1A 1.723(3) . ?
C6A N2A 1.390(4) . ?
C6A O3A 1.206(3) . ?
C7A C8A 1.494(4) . ?
C7A N2A 1.401(4) . ?
C7A O4A 1.203(3) . ?
C8A S2A 1.727(3) . ?
C9A C10A 1.3838(17) . ?
C9A C14A 1.3798(17) . ?
C9A N1A 1.430(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3725(17) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3743(17) . ?
C12A C13A 1.3709(17) . ?
C12A N3A 1.473(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3736(17) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.525(4) . ?
C15A C26A 1.534(4) . ?
C15A N2A 1.473(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.535(4) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.523(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.526(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.536(4) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.524(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.518(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.520(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.521(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.523(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.522(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.519(4) . ?
C27A C40A 1.501(4) . ?
C28A C29A 1.376(4) . ?
C28A C33A 1.383(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.385(4) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.384(5) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.387(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.388(4) . ?
C33A C34A 1.507(4) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.507(4) . ?
C35A C36A 1.381(4) . ?
C35A C40A 1.387(4) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.390(4) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.378(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.395(4) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.390(4) . ?
N3A O5A 1.225(4) . ?
N3A O6A 1.216(3) . ?

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
C2 C1 S1 118.4 . . ?
C4 C1 C2 109.5 . . ?
C4 C1 S1 132.0 . . ?
N1 C2 C1 105.8 . . ?
O1 C2 C1 126.8 . . ?
O1 C2 N1 127.2 . . ?
N1 C3 C4 106.0 . . ?
O2 C3 C4 126.4 . . ?
O2 C3 N1 127.4 . . ?
C1 C4 C3 108.5 . . ?
C1 C4 S2 131.8 . . ?
C3 C4 S2 119.7 . . ?
C6 C5 S1 119.1 . . ?
C8 C5 C6 108.2 . . ?
C8 C5 S1 132.6 . . ?
N2 C6 C5 106.4 . . ?
O3 C6 C5 126.0 . . ?
O3 C6 N2 127.6 . . ?
N2 C7 C8 106.0 . . ?
O4 C7 C8 127.8 . . ?
O4 C7 N2 126.2 . . ?
C5 C8 C7 109.0 . . ?
C5 C8 S2 130.1 . . ?
C7 C8 S2 120.8 . . ?
C10 C9 N1 119.9 . . ?
C14 C9 C10 120.8 . . ?
C14 C9 N1 119.3 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 N3 118.5 . . ?
C13 C12 C11 122.3 . . ?
C13 C12 N3 119.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C26 112.1 . . ?
C26 C15 H15 107.2 . . ?
N2 C15 H15 107.2 . . ?
N2 C15 C16 110.5 . . ?
N2 C15 C26 112.2 . . ?
C15 C16 H16C 108.5 . . ?
C15 C16 H16D 108.5 . . ?
C15 C16 C17 115.2 . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.5 . . ?
C17 C16 H16D 108.5 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.0 . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.4 . . ?
C17 C18 H18D 108.4 . . ?
C17 C18 C19 115.5 . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.4 . . ?
C19 C18 H18D 108.4 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 C18 113.8 . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 114.0 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 H20C 108.8 . . ?
C21 C20 H20D 108.8 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 C20 112.8 . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
C21 C22 C23 115.9 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.5 . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
C23 C24 C25 114.8 . . ?
H24C C24 H24D 107.5 . . ?
C25 C24 H24C 108.6 . . ?
C25 C24 H24D 108.6 . . ?
C24 C25 H25C 108.8 . . ?
C24 C25 H25D 108.8 . . ?
C24 C25 C26 113.7 . . ?
H25C C25 H25D 107.7 . . ?
C26 C25 H25C 108.8 . . ?
C26 C25 H25D 108.8 . . ?
C15 C26 H26C 109.2 . . ?
C15 C26 H26D 109.2 . . ?
C25 C26 C15 112.1 . . ?
C25 C26 H26C 109.2 . . ?
C25 C26 H26D 109.2 . . ?
H26C C26 H26D 107.9 . . ?
C2 N1 C3 110.1 . . ?
C2 N1 C9 124.0 . . ?
C3 N1 C9 125.8 . . ?
C6 N2 C7 110.3 . . ?
C6 N2 C15 126.2 . . ?
C7 N2 C15 123.4 . . ?
O5 N3 C12 118.9 . . ?
O6 N3 C12 118.0 . . ?
O6 N3 O5 123.2 . . ?
C1 S1 C5 96.2 . . ?
C4 S2 C8 96.7 . . ?
C28 C27 H27 119.0 . . ?
C28 C27 C40 121.94(7) . . ?
C40 C27 H27 119.0 . . ?
C27 C28 C29 122.33(9) . . ?
C27 C28 C33 119.15(5) . . ?
C29 C28 C33 118.5 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.05(8) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.19(6) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 117.5 . . ?
C34 C33 C28 118.9 . . ?
C34 C33 C32 123.68(8) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.11(7) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 122.18(10) . . ?
C34 C35 C40 118.67(6) . . ?
C36 C35 C40 119.1 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.03(11) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.26(8) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.9 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.24(10) . . ?
C40 C39 H39 119.4 . . ?
C27 C40 C35 119.3 . . ?
C27 C40 C39 123.44(10) . . ?
C39 C40 C35 117.29(5) . . ?
C2A C1A C4A 105.2(2) . . ?
C2A C1A C27A 107.2(2) . . ?
C2A C1A S1A 104.7(2) . . ?
C4A C1A C27A 108.5(2) . . ?
C4A C1A S1A 119.7(2) . . ?
C27A C1A S1A 110.7(2) . . ?
N1A C2A C1A 108.9(2) . . ?
O1A C2A C1A 126.1(3) . . ?
O1A C2A N1A 125.0(3) . . ?
N1A C3A C4A 109.2(3) . . ?
O2A C3A C4A 124.9(3) . . ?
O2A C3A N1A 125.8(3) . . ?
C1A C4A C34A 109.0(2) . . ?
C1A C4A S2A 120.2(2) . . ?
C3A C4A C1A 104.5(2) . . ?
C3A C4A C34A 107.8(3) . . ?
C3A C4A S2A 106.3(2) . . ?
C34A C4A S2A 108.4(2) . . ?
C6A C5A S1A 124.6(2) . . ?
C8A C5A C6A 108.4(3) . . ?
C8A C5A S1A 127.0(3) . . ?
N2A C6A C5A 106.1(3) . . ?
O3A C6A C5A 126.8(3) . . ?
O3A C6A N2A 127.2(3) . . ?
N2A C7A C8A 105.8(2) . . ?
O4A C7A C8A 128.7(3) . . ?
O4A C7A N2A 125.5(3) . . ?
C5A C8A C7A 109.0(3) . . ?
C5A C8A S2A 125.7(2) . . ?
C7A C8A S2A 125.3(2) . . ?
C10A C9A N1A 119.3(2) . . ?
C14A C9A C10A 120.74(18) . . ?
C14A C9A N1A 119.9(2) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A C9A 119.89(18) . . ?
C11A C10A H10A 120.1 . . ?
C10A C11A H11A 120.8 . . ?
C10A C11A C12A 118.47(19) . . ?
C12A C11A H11A 120.8 . . ?
C11A C12A N3A 118.3(2) . . ?
C13A C12A C11A 122.41(19) . . ?
C13A C12A N3A 119.2(2) . . ?
C12A C13A H13A 120.5 . . ?
C12A C13A C14A 118.97(19) . . ?
C14A C13A H13A 120.5 . . ?
C9A C14A H14A 120.3 . . ?
C13A C14A C9A 119.50(19) . . ?
C13A C14A H14A 120.3 . . ?
C16A C15A H15A 107.1 . . ?
C16A C15A C26A 112.5(3) . . ?
C26A C15A H15A 107.1 . . ?
N2A C15A H15A 107.1 . . ?
N2A C15A C16A 110.3(2) . . ?
N2A C15A C26A 112.4(2) . . ?
C15A C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
C15A C16A C17A 114.5(3) . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C16A C17A H17A 108.3 . . ?
C16A C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A C16A 115.9(3) . . ?
C18A C17A H17A 108.3 . . ?
C18A C17A H17B 108.3 . . ?
C17A C18A H18A 108.6 . . ?
C17A C18A H18B 108.6 . . ?
C17A C18A C19A 114.6(3) . . ?
H18A C18A H18B 107.6 . . ?
C19A C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
C18A C19A H19A 109.0 . . ?
C18A C19A H19B 109.0 . . ?
C18A C19A C20A 113.1(3) . . ?
H19A C19A H19B 107.8 . . ?
C20A C19A H19A 109.0 . . ?
C20A C19A H19B 109.0 . . ?
C19A C20A H20A 108.9 . . ?
C19A C20A H20B 108.9 . . ?
H20A C20A H20B 107.8 . . ?
C21A C20A C19A 113.2(3) . . ?
C21A C20A H20A 108.9 . . ?
C21A C20A H20B 108.9 . . ?
C20A C21A H21A 109.0 . . ?
C20A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A C20A 112.8(3) . . ?
C22A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C21A C22A H22A 108.5 . . ?
C21A C22A H22B 108.5 . . ?
C21A C22A C23A 115.1(3) . . ?
H22A C22A H22B 107.5 . . ?
C23A C22A H22A 108.5 . . ?
C23A C22A H22B 108.5 . . ?
C22A C23A H23A 108.6 . . ?
C22A C23A H23B 108.6 . . ?
C22A C23A C24A 114.8(3) . . ?
H23A C23A H23B 107.6 . . ?
C24A C23A H23A 108.6 . . ?
C24A C23A H23B 108.6 . . ?
C23A C24A H24A 108.7 . . ?
C23A C24A H24B 108.7 . . ?
C23A C24A C25A 114.3(3) . . ?
H24A C24A H24B 107.6 . . ?
C25A C24A H24A 108.7 . . ?
C25A C24A H24B 108.7 . . ?
C24A C25A H25A 108.7 . . ?
C24A C25A H25B 108.7 . . ?
H25A C25A H25B 107.6 . . ?
C26A C25A C24A 114.0(3) . . ?
C26A C25A H25A 108.7 . . ?
C26A C25A H25B 108.7 . . ?
C15A C26A H26A 109.3 . . ?
C15A C26A H26B 109.3 . . ?
C25A C26A C15A 111.4(2) . . ?
C25A C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
C1A C27A H27A 111.6 . . ?
C28A C27A C1A 105.2(2) . . ?
C28A C27A H27A 111.6 . . ?
C40A C27A C1A 107.2(2) . . ?
C40A C27A H27A 111.6 . . ?
C40A C27A C28A 109.2(3) . . ?
C29A C28A C27A 125.8(3) . . ?
C29A C28A C33A 120.5(3) . . ?
C33A C28A C27A 113.0(3) . . ?
C28A C29A H29A 120.5 . . ?
C28A C29A C30A 119.1(3) . . ?
C30A C29A H29A 120.5 . . ?
C29A C30A H30A 119.6 . . ?
C31A C30A C29A 120.7(3) . . ?
C31A C30A H30A 119.6 . . ?
C30A C31A H31A 119.9 . . ?
C30A C31A C32A 120.2(4) . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A H32A 120.6 . . ?
C31A C32A C33A 118.8(3) . . ?
C33A C32A H32A 120.6 . . ?
C28A C33A C32A 120.7(3) . . ?
C28A C33A C34A 113.3(3) . . ?
C32A C33A C34A 125.5(3) . . ?
C4A C34A H34A 111.9 . . ?
C33A C34A C4A 104.8(2) . . ?
C33A C34A H34A 111.9 . . ?
C35A C34A C4A 106.4(3) . . ?
C35A C34A C33A 109.6(3) . . ?
C35A C34A H34A 111.9 . . ?
C36A C35A C34A 125.5(3) . . ?
C36A C35A C40A 121.0(3) . . ?
C40A C35A C34A 113.4(3) . . ?
C35A C36A H36A 120.6 . . ?
C35A C36A C37A 118.8(3) . . ?
C37A C36A H36A 120.6 . . ?
C36A C37A H37A 119.7 . . ?
C38A C37A C36A 120.7(3) . . ?
C38A C37A H37A 119.7 . . ?
C37A C38A H38A 119.7 . . ?
C37A C38A C39A 120.5(3) . . ?
C39A C38A H38A 119.7 . . ?
C38A C39A H39A 120.6 . . ?
C40A C39A C38A 118.9(3) . . ?
C40A C39A H39A 120.6 . . ?
C35A C40A C27A 112.9(3) . . ?
C35A C40A C39A 120.1(3) . . ?
C39A C40A C27A 126.9(3) . . ?
C2A N1A C9A 123.8(2) . . ?
C3A N1A C2A 111.7(2) . . ?
C3A N1A C9A 123.7(2) . . ?
C6A N2A C7A 110.7(3) . . ?
C6A N2A C15A 125.9(3) . . ?
C7A N2A C15A 123.5(2) . . ?
O5A N3A C12A 117.8(3) . . ?
O6A N3A C12A 117.9(3) . . ?
O6A N3A O5A 124.3(3) . . ?
C5A S1A C1A 99.42(14) . . ?
C8A S2A C4A 99.66(14) . . ?

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
C1 C2 N1 C3 -3.4 . . . . ?
C1 C2 N1 C9 174.1 . . . . ?
C1 C4 S2 C8 -6.4 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.5 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 C2 O1 178.1 . . . . ?
C4 C1 S1 C5 3.4 . . . . ?
C4 C3 N1 C2 3.1 . . . . ?
C4 C3 N1 C9 -174.3 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 -179.6 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.9 . . . . ?
C6 C5 C8 S2 176.0 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 N2 1.3 . . . . ?
C8 C5 C6 O3 -177.8 . . . . ?
C8 C5 S1 C1 -2.3 . . . . ?
C8 C7 N2 C6 -0.9 . . . . ?
C8 C7 N2 C15 178.5 . . . . ?
C9 C10 C11 C12 -0.5 . . . . ?
C10 C9 C14 C13 0.5 . . . . ?
C10 C9 N1 C2 33.8 . . . . ?
C10 C9 N1 C3 -149.2 . . . . ?
C10 C11 C12 C13 0.5 . . . . ?
C10 C11 C12 N3 -178.3 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -13.1 . . . . ?
C11 C12 N3 O6 167.4 . . . . ?
C12 C13 C14 C9 -0.5 . . . . ?
C13 C12 N3 O5 168.0 . . . . ?
C13 C12 N3 O6 -11.4 . . . . ?
C14 C9 C10 C11 0.1 . . . . ?
C14 C9 N1 C2 -146.2 . . . . ?
C14 C9 N1 C3 30.8 . . . . ?
C15 C16 C17 C18 61.3 . . . . ?
C16 C15 C26 C25 78.1 . . . . ?
C16 C15 N2 C6 84.2 . . . . ?
C16 C15 N2 C7 -95.1 . . . . ?
C16 C17 C18 C19 62.3 . . . . ?
C17 C18 C19 C20 -160.7 . . . . ?
C18 C19 C20 C21 73.5 . . . . ?
C19 C20 C21 C22 74.5 . . . . ?
C20 C21 C22 C23 -158.6 . . . . ?
C21 C22 C23 C24 64.1 . . . . ?
C22 C23 C24 C25 61.3 . . . . ?
C23 C24 C25 C26 -161.7 . . . . ?
C24 C25 C26 C15 73.6 . . . . ?
C26 C15 C16 C17 -159.4 . . . . ?
C26 C15 N2 C6 -41.7 . . . . ?
C26 C15 N2 C7 139.0 . . . . ?
N1 C3 C4 C1 -1.7 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -180.0 . . . . ?
N1 C9 C14 C13 -179.5 . . . . ?
N2 C7 C8 C5 1.8 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 74.7 . . . . ?
N2 C15 C26 C25 -156.8 . . . . ?
N3 C12 C13 C14 178.8 . . . . ?
O1 C2 N1 C3 -179.2 . . . . ?
O1 C2 N1 C9 -1.7 . . . . ?
O2 C3 C4 C1 -177.6 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 1.6 . . . . ?
O3 C6 N2 C7 178.9 . . . . ?
O3 C6 N2 C15 -0.5 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.6 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 -1.5 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C6 O3 2.1 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.8 . . . . ?
C27 C28 C29 C30 179.8 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -1.3 . . . . ?
C28 C27 C40 C35 0.7 . . . . ?
C28 C27 C40 C39 179.5 . . . . ?
C28 C29 C30 C31 1.1 . . . . ?
C28 C33 C34 C35 0.7 . . . . ?
C29 C28 C33 C32 -1.2 . . . . ?
C29 C28 C33 C34 178.0 . . . . ?
C29 C30 C31 C32 -2.1 . . . . ?
C30 C31 C32 C33 1.3 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -178.9 . . . . ?
C32 C33 C34 C35 179.9 . . . . ?
C33 C28 C29 C30 0.5 . . . . ?
C33 C34 C35 C36 -179.4 . . . . ?
C33 C34 C35 C40 0.6 . . . . ?
C34 C35 C36 C37 178.5 . . . . ?
C34 C35 C40 C27 -1.3 . . . . ?
C34 C35 C40 C39 179.9 . . . . ?
C35 C36 C37 C38 0.2 . . . . ?
C36 C35 C40 C27 178.6 . . . . ?
C36 C35 C40 C39 -0.2 . . . . ?
C36 C37 C38 C39 2.9 . . . . ?
C37 C38 C39 C40 -4.6 . . . . ?
C38 C39 C40 C27 -175.6 . . . . ?
C38 C39 C40 C35 3.2 . . . . ?
C40 C27 C28 C29 -178.8 . . . . ?
C40 C27 C28 C33 0.6 . . . . ?
C40 C35 C36 C37 -1.5 . . . . ?
C1A C2A N1A C3A 6.9(3) . . . . ?
C1A C2A N1A C9A -163.4(2) . . . . ?
C1A C4A C34A C33A -59.1(3) . . . . ?
C1A C4A C34A C35A 57.0(3) . . . . ?
C1A C4A S2A C8A -36.8(3) . . . . ?
C1A C27A C28A C29A 108.5(3) . . . . ?
C1A C27A C28A C33A -61.6(3) . . . . ?
C1A C27A C40A C35A 60.0(3) . . . . ?
C1A C27A C40A C39A -116.4(4) . . . . ?
C2A C1A C4A C3A -0.1(3) . . . . ?
C2A C1A C4A C34A 114.9(3) . . . . ?
C2A C1A C4A S2A -119.2(2) . . . . ?
C2A C1A C27A C28A -55.0(3) . . . . ?
C2A C1A C27A C40A -171.2(2) . . . . ?
C2A C1A S1A C5A 156.2(2) . . . . ?
C3A C4A C34A C33A 53.8(3) . . . . ?
C3A C4A C34A C35A 169.9(2) . . . . ?
C3A C4A S2A C8A -155.0(2) . . . . ?
C4A C1A C2A N1A -3.9(3) . . . . ?
C4A C1A C2A O1A 179.0(3) . . . . ?
C4A C1A C27A C28A 58.2(3) . . . . ?
C4A C1A C27A C40A -58.1(3) . . . . ?
C4A C1A S1A C5A 38.7(3) . . . . ?
C4A C3A N1A C2A -7.0(3) . . . . ?
C4A C3A N1A C9A 163.3(2) . . . . ?
C4A C34A C35A C36A 116.8(3) . . . . ?
C4A C34A C35A C40A -60.7(3) . . . . ?
C5A C6A N2A C7A 1.0(3) . . . . ?
C5A C6A N2A C15A -179.4(3) . . . . ?
C5A C8A S2A C4A 42.4(3) . . . . ?
C6A C5A C8A C7A -2.4(3) . . . . ?
C6A C5A C8A S2A 180.0(2) . . . . ?
C6A C5A S1A C1A 137.4(3) . . . . ?
C7A C8A S2A C4A -134.9(3) . . . . ?
C8A C5A C6A N2A 0.9(3) . . . . ?
C8A C5A C6A O3A -178.5(3) . . . . ?
C8A C5A S1A C1A -40.0(3) . . . . ?
C8A C7A N2A C6A -2.4(3) . . . . ?
C8A C7A N2A C15A 178.0(2) . . . . ?
C9A C10A C11A C12A -0.1(5) . . . . ?
C10A C9A C14A C13A 2.0(4) . . . . ?
C10A C9A N1A C2A 35.1(4) . . . . ?
C10A C9A N1A C3A -134.1(3) . . . . ?
C10A C11A C12A C13A 0.7(5) . . . . ?
C10A C11A C12A N3A -177.9(3) . . . . ?
C11A C12A C13A C14A 0.1(5) . . . . ?
C11A C12A N3A O5A -17.2(5) . . . . ?
C11A C12A N3A O6A 164.1(3) . . . . ?
C12A C13A C14A C9A -1.4(5) . . . . ?
C13A C12A N3A O5A 164.2(3) . . . . ?
C13A C12A N3A O6A -14.6(5) . . . . ?
C14A C9A C10A C11A -1.3(4) . . . . ?
C14A C9A N1A C2A -147.5(3) . . . . ?
C14A C9A N1A C3A 43.3(4) . . . . ?
C15A C16A C17A C18A 60.7(4) . . . . ?
C16A C15A C26A C25A 78.3(3) . . . . ?
C16A C15A N2A C6A 83.9(3) . . . . ?
C16A C15A N2A C7A -96.6(3) . . . . ?
C16A C17A C18A C19A 62.6(4) . . . . ?
C17A C18A C19A C20A -158.6(3) . . . . ?
C18A C19A C20A C21A 73.4(4) . . . . ?
C19A C20A C21A C22A 75.3(4) . . . . ?
C20A C21A C22A C23A -161.9(3) . . . . ?
C21A C22A C23A C24A 63.2(4) . . . . ?
C22A C23A C24A C25A 61.8(4) . . . . ?
C23A C24A C25A C26A -160.2(3) . . . . ?
C24A C25A C26A C15A 73.6(3) . . . . ?
C26A C15A C16A C17A -161.0(3) . . . . ?
C26A C15A N2A C6A -42.6(4) . . . . ?
C26A C15A N2A C7A 137.0(3) . . . . ?
C27A C1A C2A N1A 111.4(3) . . . . ?
C27A C1A C2A O1A -65.6(4) . . . . ?
C27A C1A C4A C3A -114.6(3) . . . . ?
C27A C1A C4A C34A 0.5(3) . . . . ?
C27A C1A C4A S2A 126.3(2) . . . . ?
C27A C1A S1A C5A -88.6(2) . . . . ?
C27A C28A C29A C30A -168.8(3) . . . . ?
C27A C28A C33A C32A 171.9(3) . . . . ?
C27A C28A C33A C34A -0.2(4) . . . . ?
C28A C27A C40A C35A -53.6(4) . . . . ?
C28A C27A C40A C39A 130.0(3) . . . . ?
C28A C29A C30A C31A -1.0(5) . . . . ?
C28A C33A C34A C4A 61.5(3) . . . . ?
C28A C33A C34A C35A -52.3(4) . . . . ?
C29A C28A C33A C32A 1.2(5) . . . . ?
C29A C28A C33A C34A -170.8(3) . . . . ?
C29A C30A C31A C32A -0.5(5) . . . . ?
C30A C31A C32A C33A 2.2(5) . . . . ?
C31A C32A C33A C28A -2.6(5) . . . . ?
C31A C32A C33A C34A 168.4(3) . . . . ?
C32A C33A C34A C4A -110.1(3) . . . . ?
C32A C33A C34A C35A 136.1(3) . . . . ?
C33A C28A C29A C30A 0.6(5) . . . . ?
C33A C34A C35A C36A -130.4(3) . . . . ?
C33A C34A C35A C40A 52.1(4) . . . . ?
C34A C4A S2A C8A 89.3(2) . . . . ?
C34A C35A C36A C37A -178.3(3) . . . . ?
C34A C35A C40A C27A 1.1(4) . . . . ?
C34A C35A C40A C39A 177.8(3) . . . . ?
C35A C36A C37A C38A 0.4(5) . . . . ?
C36A C35A C40A C27A -176.5(3) . . . . ?
C36A C35A C40A C39A 0.1(5) . . . . ?
C36A C37A C38A C39A 1.1(5) . . . . ?
C37A C38A C39A C40A -1.9(5) . . . . ?
C38A C39A C40A C27A 177.4(3) . . . . ?
C38A C39A C40A C35A 1.3(5) . . . . ?
C40A C27A C28A C29A -136.7(3) . . . . ?
C40A C27A C28A C33A 53.3(4) . . . . ?
C40A C35A C36A C37A -1.0(5) . . . . ?
N1A C3A C4A C1A 4.2(3) . . . . ?
N1A C3A C4A C34A -111.7(3) . . . . ?
N1A C3A C4A S2A 132.2(2) . . . . ?
N1A C9A C10A C11A 176.0(3) . . . . ?
N1A C9A C14A C13A -175.3(3) . . . . ?
N2A C7A C8A C5A 3.0(3) . . . . ?
N2A C7A C8A S2A -179.4(2) . . . . ?
N2A C15A C16A C17A 72.6(3) . . . . ?
N2A C15A C26A C25A -156.4(2) . . . . ?
N3A C12A C13A C14A 178.7(3) . . . . ?
O1A C2A N1A C3A -176.0(3) . . . . ?
O1A C2A N1A C9A 13.7(5) . . . . ?
O2A C3A C4A C1A -179.4(3) . . . . ?
O2A C3A C4A C34A 64.7(4) . . . . ?
O2A C3A C4A S2A -51.3(4) . . . . ?
O2A C3A N1A C2A 176.6(3) . . . . ?
O2A C3A N1A C9A -13.1(5) . . . . ?
O3A C6A N2A C7A -179.6(3) . . . . ?
O3A C6A N2A C15A 0.0(5) . . . . ?
O4A C7A C8A C5A -176.0(3) . . . . ?
O4A C7A C8A S2A 1.7(5) . . . . ?
O4A C7A N2A C6A 176.6(3) . . . . ?
O4A C7A N2A C15A -3.0(5) . . . . ?
S1A C1A C2A N1A -131.0(2) . . . . ?
S1A C1A C2A O1A 52.0(4) . . . . ?
S1A C1A C4A C3A 117.1(2) . . . . ?
S1A C1A C4A C34A -127.8(2) . . . . ?
S1A C1A C4A S2A -2.0(3) . . . . ?
S1A C1A C27A C28A -168.6(2) . . . . ?
S1A C1A C27A C40A 75.2(3) . . . . ?
S1A C5A C6A N2A -176.9(2) . . . . ?
S1A C5A C6A O3A 3.7(5) . . . . ?
S1A C5A C8A C7A 175.4(2) . . . . ?
S1A C5A C8A S2A -2.3(4) . . . . ?
S2A C4A C34A C33A 168.5(2) . . . . ?
S2A C4A C34A C35A -75.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_92h_17db13_dabna_92h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006420'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.06(C26 H27 N3 O6 S2), 0.06(C14 H10), 0.94(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.6520(15)
_cell_length_b                   7.4450(6)
_cell_length_c                   20.5896(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.071(5)
_cell_angle_gamma                90
_cell_volume                     3458.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2476
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      20.55
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_unetI/netI     0.1326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23337
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.805
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2954
_reflns_number_total             6079
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      0.876
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=Uiso(C6)=Uiso(C7)=Uiso(C8)=
 Uiso(C9)=Uiso(C10)=Uiso(C11)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=Uiso(C16)=
 Uiso(C17)=Uiso(C18)=Uiso(C19)=Uiso(C20)=Uiso(C21)=Uiso(C22)=Uiso(C23)=
 Uiso(C24)=Uiso(C25)=Uiso(C26)=Uiso(N1)=Uiso(N2)=Uiso(N3)=Uiso(O1)=Uiso(O2)=
 Uiso(O3)=Uiso(O4)=Uiso(O5)=Uiso(O6)=Uiso(S1)=Uiso(S2)=Uiso(C27)=Uiso(C28)=
 Uiso(C29)=Uiso(C30)=Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=
 Uiso(C36)=Uiso(C37)=Uiso(C38)=Uiso(C39)=Uiso(C40)=FVAR(2)
3.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N1,N2,N3,O1,O2,O3,O4,O5,O6,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
3.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1811(9) 0.398(3) 0.5733(10) 0.035(3) Uiso 0.064(2) 1 d . . P A 1
C2 C 0.1277(10) 0.392(3) 0.5258(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C3 C 0.2090(11) 0.467(3) 0.4714(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C4 C 0.2284(10) 0.442(3) 0.5422(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C5 C 0.2459(9) 0.400(3) 0.6828(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C6 C 0.2638(10) 0.388(3) 0.7549(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C7 C 0.3442(9) 0.473(3) 0.7031(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C8 C 0.2931(9) 0.446(2) 0.6530(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C9 C 0.1114(12) 0.420(3) 0.4039(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C10 C 0.0521(12) 0.466(4) 0.4021(13) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H10 H 0.035694 0.503929 0.440699 0.042 Uiso 0.064(2) 1 calc R . P A 1
C11 C 0.0170(13) 0.457(4) 0.3440(14) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H11 H -0.023882 0.487931 0.342148 0.042 Uiso 0.064(2) 1 calc R . P A 1
C12 C 0.0423(14) 0.404(4) 0.2888(13) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C13 C 0.1009(15) 0.357(5) 0.2899(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H13 H 0.117225 0.320604 0.251090 0.042 Uiso 0.064(2) 1 calc R . P A 1
C14 C 0.1359(13) 0.365(4) 0.3481(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H14 H 0.176552 0.332179 0.349843 0.042 Uiso 0.064(2) 1 calc R . P A 1
C15 C 0.3604(11) 0.440(3) 0.8259(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H15 H 0.395081 0.519002 0.819348 0.042 Uiso 0.064(2) 1 calc R . P A 1
C16 C 0.3846(13) 0.255(3) 0.8439(12) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H16C H 0.351641 0.167166 0.838139 0.042 Uiso 0.064(2) 1 calc R . P A 1
H16D H 0.399107 0.255079 0.890693 0.042 Uiso 0.064(2) 1 calc R . P A 1
C17 C 0.4348(13) 0.190(3) 0.8046(14) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H17C H 0.445629 0.066200 0.818406 0.042 Uiso 0.064(2) 1 calc R . P A 1
H17D H 0.419842 0.185451 0.757951 0.042 Uiso 0.064(2) 1 calc R . P A 1
C18 C 0.4904(11) 0.305(4) 0.8113(14) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H18C H 0.479635 0.428481 0.796422 0.042 Uiso 0.064(2) 1 calc R . P A 1
H18D H 0.518677 0.257133 0.781712 0.042 Uiso 0.064(2) 1 calc R . P A 1
C19 C 0.5218(13) 0.317(4) 0.8801(15) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H19C H 0.491550 0.324383 0.911914 0.042 Uiso 0.064(2) 1 calc R . P A 1
H19D H 0.544699 0.204987 0.889298 0.042 Uiso 0.064(2) 1 calc R . P A 1
C20 C 0.5635(12) 0.477(5) 0.8903(15) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H20C H 0.588856 0.481851 0.853530 0.042 Uiso 0.064(2) 1 calc R . P A 1
H20D H 0.589747 0.457291 0.930727 0.042 Uiso 0.064(2) 1 calc R . P A 1
C21 C 0.5319(13) 0.657(4) 0.8951(15) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H21C H 0.560378 0.754981 0.889151 0.042 Uiso 0.064(2) 1 calc R . P A 1
H21D H 0.499708 0.665262 0.859484 0.042 Uiso 0.064(2) 1 calc R . P A 1
C22 C 0.5059(15) 0.682(4) 0.9600(14) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H22C H 0.538162 0.718321 0.992904 0.042 Uiso 0.064(2) 1 calc R . P A 1
H22D H 0.490683 0.564583 0.973779 0.042 Uiso 0.064(2) 1 calc R . P A 1
C23 C 0.4558(17) 0.820(4) 0.9606(15) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H23C H 0.445142 0.833835 1.005927 0.042 Uiso 0.064(2) 1 calc R . P A 1
H23D H 0.470662 0.937550 0.946501 0.042 Uiso 0.064(2) 1 calc R . P A 1
C24 C 0.4003(15) 0.772(4) 0.9173(13) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H24C H 0.371497 0.872036 0.918943 0.042 Uiso 0.064(2) 1 calc R . P A 1
H24D H 0.410729 0.762556 0.871733 0.042 Uiso 0.064(2) 1 calc R . P A 1
C25 C 0.3705(14) 0.599(5) 0.9354(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H25C H 0.348421 0.621455 0.974069 0.042 Uiso 0.064(2) 1 calc R . P A 1
H25D H 0.401347 0.508400 0.947668 0.042 Uiso 0.064(2) 1 calc R . P A 1
C26 C 0.3278(12) 0.524(4) 0.8808(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H26C H 0.301647 0.621175 0.862495 0.042 Uiso 0.064(2) 1 calc R . P A 1
H26D H 0.302502 0.431154 0.898928 0.042 Uiso 0.064(2) 1 calc R . P A 1
N1 N 0.1479(11) 0.429(3) 0.4644(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
N2 N 0.3231(10) 0.434(3) 0.7633(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
N3 N 0.0053(16) 0.399(5) 0.2266(14) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
O1 O 0.0783(10) 0.353(4) 0.5372(12) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
O2 O 0.2402(12) 0.501(5) 0.4289(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
O3 O 0.2323(11) 0.344(5) 0.7963(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
O4 O 0.3936(9) 0.519(4) 0.6942(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
O5 O -0.0485(16) 0.411(5) 0.2272(15) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
O6 O 0.0298(18) 0.382(6) 0.1766(13) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
S1 S 0.1728(9) 0.355(4) 0.6541(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
S2 S 0.3018(10) 0.469(3) 0.5695(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C27 C 0.1292(9) 0.820(4) 0.6123(10) 0.035(3) Uiso 0.064(2) 1 d . . P A 1
H27 H 0.091918 0.777297 0.623466 0.042 Uiso 0.064(2) 1 calc R . P A 1
C28 C 0.1352(8) 0.869(3) 0.5493(9) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C29 C 0.0871(10) 0.861(4) 0.4996(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H29 H 0.049442 0.820410 0.510266 0.042 Uiso 0.064(2) 1 calc R . P A 1
C30 C 0.0943(12) 0.911(4) 0.4378(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H30 H 0.061658 0.906682 0.405533 0.042 Uiso 0.064(2) 1 calc R . P A 1
C31 C 0.1496(13) 0.968(4) 0.4215(9) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H31 H 0.154479 0.998751 0.377509 0.042 Uiso 0.064(2) 1 calc R . P A 1
C32 C 0.1962(12) 0.981(4) 0.4662(9) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H32 H 0.233046 1.022833 0.453356 0.042 Uiso 0.064(2) 1 calc R . P A 1
C33 C 0.1917(9) 0.933(3) 0.5320(9) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C34 C 0.2383(8) 0.946(3) 0.5807(10) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H34 H 0.275506 0.989711 0.569542 0.042 Uiso 0.064(2) 1 calc R . P A 1
C35 C 0.2322(9) 0.899(3) 0.6440(9) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C36 C 0.2798(10) 0.914(4) 0.6941(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H36 H 0.317320 0.955972 0.683279 0.042 Uiso 0.064(2) 1 calc R . P A 1
C37 C 0.2724(13) 0.871(4) 0.7559(11) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H37 H 0.304578 0.882477 0.788505 0.042 Uiso 0.064(2) 1 calc R . P A 1
C38 C 0.2169(15) 0.808(4) 0.7729(9) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H38 H 0.211575 0.783231 0.817260 0.042 Uiso 0.064(2) 1 calc R . P A 1
C39 C 0.1711(13) 0.784(4) 0.7265(9) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
H39 H 0.135096 0.733051 0.738587 0.042 Uiso 0.064(2) 1 calc R . P A 1
C40 C 0.1758(9) 0.832(3) 0.6606(9) 0.035(3) Uiso 0.064(2) 1 d G . P A 1
C1A C 0.16944(13) 0.5011(4) 0.58353(14) 0.0305(9) Uani 0.936(2) 1 d . . P A 2
C2A C 0.12491(14) 0.4256(4) 0.53071(16) 0.0299(9) Uani 0.936(2) 1 d . . P A 2
C3A C 0.20543(14) 0.5144(4) 0.47586(16) 0.0306(9) Uani 0.936(2) 1 d . . P A 2
C4A C 0.22338(12) 0.5592(5) 0.54696(14) 0.0311(8) Uani 0.936(2) 1 d . . P A 2
C5A C 0.24828(14) 0.3770(4) 0.68056(16) 0.0309(9) Uani 0.936(2) 1 d . . P A 2
C6A C 0.26557(15) 0.3747(5) 0.75308(17) 0.0342(9) Uani 0.936(2) 1 d . . P A 2
C7A C 0.34398(15) 0.4808(5) 0.70085(16) 0.0336(9) Uani 0.936(2) 1 d . . P A 2
C8A C 0.29431(14) 0.4333(4) 0.65035(15) 0.0311(9) Uani 0.936(2) 1 d . . P A 2
C9A C 0.11096(14) 0.4390(4) 0.40916(16) 0.0255(8) Uani 0.936(2) 1 d . . P A 2
C10A C 0.05299(14) 0.4993(4) 0.40568(17) 0.0319(9) Uani 0.936(2) 1 d . . P A 2
H10A H 0.036460 0.540061 0.443869 0.038 Uiso 0.936(2) 1 calc R . P A 2
C11A C 0.01942(15) 0.5000(4) 0.34668(17) 0.0333(9) Uani 0.936(2) 1 d . . P A 2
H11A H -0.020386 0.541490 0.343493 0.040 Uiso 0.936(2) 1 calc R . P A 2
C12A C 0.04458(17) 0.4394(5) 0.29236(17) 0.0339(9) Uani 0.936(2) 1 d . . P A 2
C13A C 0.10163(17) 0.3762(5) 0.29513(17) 0.0387(10) Uani 0.936(2) 1 d . . P A 2
H13A H 0.117800 0.334074 0.256921 0.046 Uiso 0.936(2) 1 calc R . P A 2
C14A C 0.13499(15) 0.3750(5) 0.35429(16) 0.0326(9) Uani 0.936(2) 1 d . . P A 2
H14A H 0.174420 0.330343 0.357402 0.039 Uiso 0.936(2) 1 calc R . P A 2
C15A C 0.35999(14) 0.4573(5) 0.82344(15) 0.0316(8) Uani 0.936(2) 1 d . . P A 2
H15A H 0.392599 0.543033 0.815630 0.038 Uiso 0.936(2) 1 calc R . P A 2
C16A C 0.38935(17) 0.2790(5) 0.84437(17) 0.0450(10) Uani 0.936(2) 1 d . . P A 2
H16A H 0.358786 0.183543 0.841110 0.054 Uiso 0.936(2) 1 calc R . P A 2
H16B H 0.404874 0.288234 0.890728 0.054 Uiso 0.936(2) 1 calc R . P A 2
C17A C 0.44014(19) 0.2224(5) 0.80417(18) 0.0562(12) Uani 0.936(2) 1 d . . P A 2
H17A H 0.454845 0.103588 0.819979 0.067 Uiso 0.936(2) 1 calc R . P A 2
H17B H 0.423972 0.207505 0.758230 0.067 Uiso 0.936(2) 1 calc R . P A 2
C18A C 0.49225(17) 0.3500(5) 0.80587(17) 0.0503(12) Uani 0.936(2) 1 d . . P A 2
H18A H 0.477766 0.468841 0.789850 0.060 Uiso 0.936(2) 1 calc R . P A 2
H18B H 0.520345 0.305363 0.775374 0.060 Uiso 0.936(2) 1 calc R . P A 2
C19A C 0.52566(17) 0.3744(5) 0.87288(17) 0.0525(12) Uani 0.936(2) 1 d . . P A 2
H19A H 0.552686 0.271042 0.881726 0.063 Uiso 0.936(2) 1 calc R . P A 2
H19B H 0.496815 0.373810 0.906307 0.063 Uiso 0.936(2) 1 calc R . P A 2
C20A C 0.56204(15) 0.5492(6) 0.87946(17) 0.0589(13) Uani 0.936(2) 1 d . . P A 2
H20A H 0.589862 0.542189 0.919258 0.071 Uiso 0.936(2) 1 calc R . P A 2
H20B H 0.585850 0.560147 0.841587 0.071 Uiso 0.936(2) 1 calc R . P A 2
C21A C 0.52380(15) 0.7165(5) 0.88321(17) 0.0495(11) Uani 0.936(2) 1 d . . P A 2
H21A H 0.547603 0.823522 0.873939 0.059 Uiso 0.936(2) 1 calc R . P A 2
H21B H 0.490109 0.709346 0.849244 0.059 Uiso 0.936(2) 1 calc R . P A 2
C22A C 0.49998(15) 0.7391(5) 0.94933(16) 0.0412(10) Uani 0.936(2) 1 d . . P A 2
H22A H 0.532366 0.783918 0.980584 0.049 Uiso 0.936(2) 1 calc R . P A 2
H22B H 0.487997 0.619771 0.964813 0.049 Uiso 0.936(2) 1 calc R . P A 2
C23A C 0.44720(16) 0.8670(4) 0.95012(18) 0.0447(11) Uani 0.936(2) 1 d . . P A 2
H23A H 0.437088 0.880147 0.995677 0.054 Uiso 0.936(2) 1 calc R . P A 2
H23B H 0.459322 0.986647 0.935064 0.054 Uiso 0.936(2) 1 calc R . P A 2
C24A C 0.39201(16) 0.8084(5) 0.90827(17) 0.0418(10) Uani 0.936(2) 1 d . . P A 2
H24A H 0.401717 0.797341 0.862495 0.050 Uiso 0.936(2) 1 calc R . P A 2
H24B H 0.361356 0.902709 0.909773 0.050 Uiso 0.936(2) 1 calc R . P A 2
C25A C 0.36648(16) 0.6301(5) 0.92959(15) 0.0384(10) Uani 0.936(2) 1 d . . P A 2
H25A H 0.399605 0.547387 0.942793 0.046 Uiso 0.936(2) 1 calc R . P A 2
H25B H 0.344407 0.651490 0.968273 0.046 Uiso 0.936(2) 1 calc R . P A 2
C26A C 0.32539(15) 0.5399(5) 0.87712(16) 0.0406(9) Uani 0.936(2) 1 d . . P A 2
H26A H 0.296859 0.629389 0.857430 0.049 Uiso 0.936(2) 1 calc R . P A 2
H26B H 0.302589 0.444407 0.897175 0.049 Uiso 0.936(2) 1 calc R . P A 2
C27A C 0.14093(13) 0.6756(4) 0.61300(14) 0.0337(9) Uani 0.936(2) 1 d . . P A 2
H27A H 0.105599 0.645182 0.636735 0.040 Uiso 0.936(2) 1 calc R . P A 2
C28A C 0.12443(15) 0.7948(4) 0.55429(15) 0.0336(9) Uani 0.936(2) 1 d . . P A 2
C29A C 0.06748(15) 0.8302(4) 0.52786(17) 0.0408(9) Uani 0.936(2) 1 d . . P A 2
H29A H 0.034284 0.796288 0.550215 0.049 Uiso 0.936(2) 1 calc R . P A 2
C30A C 0.05970(16) 0.9169(5) 0.46766(18) 0.0493(11) Uani 0.936(2) 1 d . . P A 2
H30A H 0.020753 0.940473 0.448562 0.059 Uiso 0.936(2) 1 calc R . P A 2
C31A C 0.10820(18) 0.9694(5) 0.43519(18) 0.0504(11) Uani 0.936(2) 1 d . . P A 2
H31A H 0.102371 1.027916 0.394133 0.060 Uiso 0.936(2) 1 calc R . P A 2
C32A C 0.16497(16) 0.9357(5) 0.46303(16) 0.0439(10) Uani 0.936(2) 1 d . . P A 2
H32A H 0.198400 0.973097 0.441687 0.053 Uiso 0.936(2) 1 calc R . P A 2
C33A C 0.17253(14) 0.8476(4) 0.52197(16) 0.0344(9) Uani 0.936(2) 1 d . . P A 2
C34A C 0.23055(13) 0.7728(4) 0.55264(15) 0.0379(10) Uani 0.936(2) 1 d . . P A 2
H34A H 0.265063 0.816910 0.530049 0.046 Uiso 0.936(2) 1 calc R . P A 2
C35A C 0.23715(14) 0.8162(4) 0.62404(16) 0.0359(9) Uani 0.936(2) 1 d . . P A 2
C36A C 0.28650(15) 0.8921(4) 0.65749(18) 0.0458(10) Uani 0.936(2) 1 d . . P A 2
H36A H 0.319875 0.924877 0.635225 0.055 Uiso 0.936(2) 1 calc R . P A 2
C37A C 0.28655(17) 0.9198(5) 0.72451(19) 0.0500(11) Uani 0.936(2) 1 d . . P A 2
H37A H 0.320119 0.973027 0.747921 0.060 Uiso 0.936(2) 1 calc R . P A 2
C38A C 0.23844(16) 0.8709(5) 0.75716(17) 0.0444(10) Uani 0.936(2) 1 d . . P A 2
H38A H 0.238927 0.891244 0.802758 0.053 Uiso 0.936(2) 1 calc R . P A 2
C39A C 0.18888(15) 0.7914(5) 0.72326(17) 0.0419(10) Uani 0.936(2) 1 d . . P A 2
H39A H 0.155767 0.756606 0.745613 0.050 Uiso 0.936(2) 1 calc R . P A 2
C40A C 0.18874(15) 0.7641(4) 0.65704(16) 0.0346(9) Uani 0.936(2) 1 d . . P A 2
N1A N 0.14698(11) 0.4508(4) 0.47022(13) 0.0265(6) Uani 0.936(2) 1 d . . P A 2
N2A N 0.32343(12) 0.4366(4) 0.76073(13) 0.0319(7) Uani 0.936(2) 1 d . . P A 2
N3A N 0.00901(19) 0.4450(5) 0.22886(18) 0.0555(10) Uani 0.936(2) 1 d . . P A 2
O1A O 0.07727(10) 0.3640(4) 0.53998(12) 0.0361(6) Uani 0.936(2) 1 d . . P A 2
O2A O 0.23538(11) 0.5401(4) 0.43162(11) 0.0395(7) Uani 0.936(2) 1 d . . P A 2
O3A O 0.23560(12) 0.3280(4) 0.79551(12) 0.0484(7) Uani 0.936(2) 1 d . . P A 2
O4A O 0.39149(10) 0.5441(4) 0.69238(12) 0.0398(6) Uani 0.936(2) 1 d . . P A 2
O5A O -0.04459(18) 0.4630(5) 0.22941(17) 0.0848(13) Uani 0.936(2) 1 d . . P A 2
O6A O 0.03507(19) 0.4303(6) 0.17995(16) 0.0865(14) Uani 0.936(2) 1 d . . P A 2
S1A S 0.17883(6) 0.3212(2) 0.64533(7) 0.0356(4) Uani 0.936(2) 1 d . . P A 2
S2A S 0.29593(7) 0.4576(3) 0.56700(8) 0.0419(4) Uani 0.936(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4876 . ?
C1 C4 1.3355 . ?
C1 S1 1.7217 . ?
C2 N1 1.4079 . ?
C2 O1 1.1992 . ?
C3 C4 1.4971 . ?
C3 N1 1.4073 . ?
C3 O2 1.1994 . ?
C4 S2 1.7208 . ?
C5 C6 1.5074 . ?
C5 C8 1.3238 . ?
C5 S1 1.7416 . ?
C6 N2 1.3828 . ?
C6 O3 1.2034 . ?
C7 C8 1.4951 . ?
C7 N2 1.3982 . ?
C7 O4 1.1997 . ?
C8 S2 1.7558 . ?
C9 C10 1.3840 . ?
C9 C14 1.3819 . ?
C9 N1 1.4341 . ?
C10 H10 0.9500 . ?
C10 C11 1.3774 . ?
C11 H11 0.9500 . ?
C11 C12 1.3773 . ?
C12 C13 1.3708 . ?
C12 N3 1.4687 . ?
C13 H13 0.9500 . ?
C13 C14 1.3778 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5187 . ?
C15 C26 1.5349 . ?
C15 N2 1.4779 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.5308 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.5194 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5315 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.5217 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.5284 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.5186 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.5310 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.5180 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5173 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5248 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2214 . ?
N3 O6 1.2196 . ?
C27 H27 0.9500 . ?
C27 C28 1.3662 . ?
C27 C40 1.3877 . ?
C28 C29 1.4277 . ?
C28 C33 1.4384 . ?
C29 H29 0.9500 . ?
C29 C30 1.3472 . ?
C30 H30 0.9500 . ?
C30 C31 1.3933 . ?
C31 H31 0.9500 . ?
C31 C32 1.3410 . ?
C32 H32 0.9500 . ?
C32 C33 1.4143 . ?
C33 C34 1.3932 . ?
C34 H34 0.9500 . ?
C34 C35 1.3695 . ?
C35 C36 1.4277 . ?
C35 C40 1.4411 . ?
C36 H36 0.9500 . ?
C36 C37 1.3379 . ?
C37 H37 0.9500 . ?
C37 C38 1.4138 . ?
C38 H38 0.9500 . ?
C38 C39 1.3596 . ?
C39 H39 0.9500 . ?
C39 C40 1.4175 . ?
C1A C2A 1.524(4) . ?
C1A C4A 1.552(4) . ?
C1A C27A 1.595(4) . ?
C1A S1A 1.847(3) . ?
C2A N1A 1.395(3) . ?
C2A O1A 1.203(3) . ?
C3A C4A 1.521(4) . ?
C3A N1A 1.401(3) . ?
C3A O2A 1.198(3) . ?
C4A C34A 1.601(4) . ?
C4A S2A 1.823(3) . ?
C5A C6A 1.510(4) . ?
C5A C8A 1.328(4) . ?
C5A S1A 1.724(3) . ?
C6A N2A 1.385(3) . ?
C6A O3A 1.204(3) . ?
C7A C8A 1.505(4) . ?
C7A N2A 1.395(3) . ?
C7A O4A 1.202(3) . ?
C8A S2A 1.729(3) . ?
C9A C10A 1.384(4) . ?
C9A C14A 1.381(4) . ?
C9A N1A 1.440(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.375(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.375(4) . ?
C12A C13A 1.372(4) . ?
C12A N3A 1.475(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.375(4) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.530(4) . ?
C15A C26A 1.539(4) . ?
C15A N2A 1.479(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.535(4) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.513(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.525(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.540(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.523(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.518(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.529(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.518(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.528(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.519(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.519(4) . ?
C27A C40A 1.502(4) . ?
C28A C29A 1.380(4) . ?
C28A C33A 1.383(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.395(4) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.392(4) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.384(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.377(4) . ?
C33A C34A 1.513(4) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.500(4) . ?
C35A C36A 1.381(4) . ?
C35A C40A 1.395(4) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.395(4) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.379(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.400(4) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.378(4) . ?
N3A O5A 1.222(3) . ?
N3A O6A 1.216(3) . ?

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
C2 C1 S1 118.5 . . ?
C4 C1 C2 109.3 . . ?
C4 C1 S1 132.1 . . ?
N1 C2 C1 106.0 . . ?
O1 C2 C1 126.7 . . ?
O1 C2 N1 127.2 . . ?
N1 C3 C4 106.0 . . ?
O2 C3 C4 126.6 . . ?
O2 C3 N1 127.3 . . ?
C1 C4 C3 108.6 . . ?
C1 C4 S2 131.7 . . ?
C3 C4 S2 119.7 . . ?
C6 C5 S1 119.2 . . ?
C8 C5 C6 108.4 . . ?
C8 C5 S1 132.5 . . ?
N2 C6 C5 106.3 . . ?
O3 C6 C5 126.1 . . ?
O3 C6 N2 127.5 . . ?
N2 C7 C8 106.2 . . ?
O4 C7 C8 127.6 . . ?
O4 C7 N2 126.2 . . ?
C5 C8 C7 108.8 . . ?
C5 C8 S2 130.2 . . ?
C7 C8 S2 120.9 . . ?
C10 C9 N1 119.8 . . ?
C14 C9 C10 120.7 . . ?
C14 C9 N1 119.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 N3 118.7 . . ?
C13 C12 C11 122.2 . . ?
C13 C12 N3 119.1 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.5 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C26 112.0 . . ?
C26 C15 H15 107.2 . . ?
N2 C15 H15 107.2 . . ?
N2 C15 C16 110.5 . . ?
N2 C15 C26 112.3 . . ?
C15 C16 H16C 108.5 . . ?
C15 C16 H16D 108.5 . . ?
C15 C16 C17 115.2 . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16C 108.5 . . ?
C17 C16 H16D 108.5 . . ?
C16 C17 H17C 108.5 . . ?
C16 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 C16 115.0 . . ?
C18 C17 H17C 108.5 . . ?
C18 C17 H17D 108.5 . . ?
C17 C18 H18C 108.4 . . ?
C17 C18 H18D 108.4 . . ?
C17 C18 C19 115.4 . . ?
H18C C18 H18D 107.5 . . ?
C19 C18 H18C 108.4 . . ?
C19 C18 H18D 108.4 . . ?
C18 C19 H19C 108.8 . . ?
C18 C19 H19D 108.8 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 C18 113.7 . . ?
C20 C19 H19C 108.8 . . ?
C20 C19 H19D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
C19 C20 C21 114.0 . . ?
H20C C20 H20D 107.7 . . ?
C21 C20 H20C 108.8 . . ?
C21 C20 H20D 108.8 . . ?
C20 C21 H21C 109.0 . . ?
C20 C21 H21D 109.0 . . ?
H21C C21 H21D 107.8 . . ?
C22 C21 C20 112.8 . . ?
C22 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
C21 C22 H22C 108.3 . . ?
C21 C22 H22D 108.3 . . ?
C21 C22 C23 115.8 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 H22C 108.3 . . ?
C23 C22 H22D 108.3 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.5 . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 C23 114.7 . . ?
C25 C24 H24C 108.6 . . ?
C25 C24 H24D 108.6 . . ?
C24 C25 H25C 108.9 . . ?
C24 C25 H25D 108.9 . . ?
C24 C25 C26 113.5 . . ?
H25C C25 H25D 107.7 . . ?
C26 C25 H25C 108.9 . . ?
C26 C25 H25D 108.9 . . ?
C15 C26 H26C 109.2 . . ?
C15 C26 H26D 109.2 . . ?
C25 C26 C15 112.2 . . ?
C25 C26 H26C 109.2 . . ?
C25 C26 H26D 109.2 . . ?
H26C C26 H26D 107.9 . . ?
C2 N1 C9 124.2 . . ?
C3 N1 C2 110.0 . . ?
C3 N1 C9 125.7 . . ?
C6 N2 C7 110.2 . . ?
C6 N2 C15 126.1 . . ?
C7 N2 C15 123.6 . . ?
O5 N3 C12 118.7 . . ?
O6 N3 C12 118.1 . . ?
O6 N3 O5 123.1 . . ?
C1 S1 C5 96.2 . . ?
C4 S2 C8 96.8 . . ?
C28 C27 H27 119.0 . . ?
C28 C27 C40 122.1 . . ?
C40 C27 H27 119.0 . . ?
C27 C28 C29 122.4 . . ?
C27 C28 C33 119.2 . . ?
C29 C28 C33 118.4 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 117.5 . . ?
C34 C33 C28 118.7 . . ?
C34 C33 C32 123.8 . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.2 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 122.3 . . ?
C34 C35 C40 118.7 . . ?
C36 C35 C40 119.0 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.3 . . ?
C40 C39 H39 119.3 . . ?
C27 C40 C35 119.1 . . ?
C27 C40 C39 123.6 . . ?
C39 C40 C35 117.3 . . ?
C2A C1A C4A 104.9(2) . . ?
C2A C1A C27A 107.9(2) . . ?
C2A C1A S1A 104.7(2) . . ?
C4A C1A C27A 108.7(2) . . ?
C4A C1A S1A 119.3(2) . . ?
C27A C1A S1A 110.8(2) . . ?
N1A C2A C1A 108.7(2) . . ?
O1A C2A C1A 125.0(3) . . ?
O1A C2A N1A 126.1(3) . . ?
N1A C3A C4A 108.9(2) . . ?
O2A C3A C4A 125.1(3) . . ?
O2A C3A N1A 125.8(3) . . ?
C1A C4A C34A 108.7(2) . . ?
C1A C4A S2A 120.5(2) . . ?
C3A C4A C1A 104.5(2) . . ?
C3A C4A C34A 107.7(3) . . ?
C3A C4A S2A 106.6(2) . . ?
C34A C4A S2A 108.2(2) . . ?
C6A C5A S1A 124.1(2) . . ?
C8A C5A C6A 108.7(3) . . ?
C8A C5A S1A 127.1(3) . . ?
N2A C6A C5A 105.6(3) . . ?
O3A C6A C5A 127.4(3) . . ?
O3A C6A N2A 127.0(3) . . ?
N2A C7A C8A 105.5(2) . . ?
O4A C7A C8A 128.1(3) . . ?
O4A C7A N2A 126.4(3) . . ?
C5A C8A C7A 108.7(3) . . ?
C5A C8A S2A 125.7(2) . . ?
C7A C8A S2A 125.5(2) . . ?
C10A C9A N1A 119.2(3) . . ?
C14A C9A C10A 120.7(3) . . ?
C14A C9A N1A 120.1(3) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A C9A 119.7(3) . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A H11A 120.6 . . ?
C10A C11A C12A 118.7(3) . . ?
C12A C11A H11A 120.6 . . ?
C11A C12A N3A 118.6(3) . . ?
C13A C12A C11A 122.4(3) . . ?
C13A C12A N3A 119.1(3) . . ?
C12A C13A H13A 120.6 . . ?
C12A C13A C14A 118.7(3) . . ?
C14A C13A H13A 120.6 . . ?
C9A C14A H14A 120.1 . . ?
C13A C14A C9A 119.8(3) . . ?
C13A C14A H14A 120.1 . . ?
C16A C15A H15A 106.9 . . ?
C16A C15A C26A 112.4(3) . . ?
C26A C15A H15A 106.9 . . ?
N2A C15A H15A 106.9 . . ?
N2A C15A C16A 110.6(3) . . ?
N2A C15A C26A 112.8(2) . . ?
C15A C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
C15A C16A C17A 114.5(3) . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C16A C17A H17A 108.3 . . ?
C16A C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A C16A 115.8(3) . . ?
C18A C17A H17A 108.3 . . ?
C18A C17A H17B 108.3 . . ?
C17A C18A H18A 108.6 . . ?
C17A C18A H18B 108.6 . . ?
C17A C18A C19A 114.8(3) . . ?
H18A C18A H18B 107.5 . . ?
C19A C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
C18A C19A H19A 108.9 . . ?
C18A C19A H19B 108.9 . . ?
C18A C19A C20A 113.5(3) . . ?
H19A C19A H19B 107.7 . . ?
C20A C19A H19A 108.9 . . ?
C20A C19A H19B 108.9 . . ?
C19A C20A H20A 108.9 . . ?
C19A C20A H20B 108.9 . . ?
H20A C20A H20B 107.8 . . ?
C21A C20A C19A 113.2(3) . . ?
C21A C20A H20A 108.9 . . ?
C21A C20A H20B 108.9 . . ?
C20A C21A H21A 109.1 . . ?
C20A C21A H21B 109.1 . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A C20A 112.7(3) . . ?
C22A C21A H21A 109.1 . . ?
C22A C21A H21B 109.1 . . ?
C21A C22A H22A 108.6 . . ?
C21A C22A H22B 108.6 . . ?
C21A C22A C23A 114.8(3) . . ?
H22A C22A H22B 107.6 . . ?
C23A C22A H22A 108.6 . . ?
C23A C22A H22B 108.6 . . ?
C22A C23A H23A 108.6 . . ?
C22A C23A H23B 108.6 . . ?
H23A C23A H23B 107.5 . . ?
C24A C23A C22A 114.9(3) . . ?
C24A C23A H23A 108.6 . . ?
C24A C23A H23B 108.6 . . ?
C23A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C23A C24A C25A 113.6(3) . . ?
H24A C24A H24B 107.7 . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 108.8 . . ?
C24A C25A H25B 108.8 . . ?
H25A C25A H25B 107.7 . . ?
C26A C25A C24A 113.8(3) . . ?
C26A C25A H25A 108.8 . . ?
C26A C25A H25B 108.8 . . ?
C15A C26A H26A 109.3 . . ?
C15A C26A H26B 109.3 . . ?
C25A C26A C15A 111.6(2) . . ?
C25A C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
C1A C27A H27A 111.7 . . ?
C28A C27A C1A 104.6(2) . . ?
C28A C27A H27A 111.7 . . ?
C40A C27A C1A 107.0(2) . . ?
C40A C27A H27A 111.7 . . ?
C40A C27A C28A 109.7(3) . . ?
C29A C28A C27A 125.5(3) . . ?
C29A C28A C33A 120.3(3) . . ?
C33A C28A C27A 113.6(3) . . ?
C28A C29A H29A 120.7 . . ?
C28A C29A C30A 118.6(3) . . ?
C30A C29A H29A 120.7 . . ?
C29A C30A H30A 119.5 . . ?
C31A C30A C29A 120.9(3) . . ?
C31A C30A H30A 119.5 . . ?
C30A C31A H31A 120.2 . . ?
C32A C31A C30A 119.6(3) . . ?
C32A C31A H31A 120.2 . . ?
C31A C32A H32A 120.3 . . ?
C33A C32A C31A 119.3(3) . . ?
C33A C32A H32A 120.3 . . ?
C28A C33A C34A 112.8(3) . . ?
C32A C33A C28A 121.2(3) . . ?
C32A C33A C34A 125.4(3) . . ?
C4A C34A H34A 111.8 . . ?
C33A C34A C4A 104.9(2) . . ?
C33A C34A H34A 111.8 . . ?
C35A C34A C4A 106.6(3) . . ?
C35A C34A C33A 109.7(3) . . ?
C35A C34A H34A 111.8 . . ?
C36A C35A C34A 125.7(3) . . ?
C36A C35A C40A 120.5(3) . . ?
C40A C35A C34A 113.8(3) . . ?
C35A C36A H36A 120.5 . . ?
C35A C36A C37A 118.9(3) . . ?
C37A C36A H36A 120.5 . . ?
C36A C37A H37A 119.6 . . ?
C38A C37A C36A 120.8(3) . . ?
C38A C37A H37A 119.6 . . ?
C37A C38A H38A 119.9 . . ?
C37A C38A C39A 120.1(3) . . ?
C39A C38A H38A 119.9 . . ?
C38A C39A H39A 120.4 . . ?
C40A C39A C38A 119.2(3) . . ?
C40A C39A H39A 120.4 . . ?
C35A C40A C27A 112.6(3) . . ?
C39A C40A C27A 126.9(3) . . ?
C39A C40A C35A 120.5(3) . . ?
C2A N1A C3A 112.4(2) . . ?
C2A N1A C9A 123.5(2) . . ?
C3A N1A C9A 123.5(2) . . ?
C6A N2A C7A 111.4(3) . . ?
C6A N2A C15A 125.8(3) . . ?
C7A N2A C15A 122.8(2) . . ?
O5A N3A C12A 117.4(3) . . ?
O6A N3A C12A 117.7(3) . . ?
O6A N3A O5A 124.9(3) . . ?
C5A S1A C1A 99.22(14) . . ?
C8A S2A C4A 99.80(14) . . ?

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
C1 C2 N1 C3 -3.4 . . . . ?
C1 C2 N1 C9 174.1 . . . . ?
C1 C4 S2 C8 -6.4 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.5 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 C2 O1 178.1 . . . . ?
C4 C1 S1 C5 3.4 . . . . ?
C4 C3 N1 C2 3.2 . . . . ?
C4 C3 N1 C9 -174.3 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 -179.6 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.9 . . . . ?
C6 C5 C8 S2 176.0 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 N2 1.3 . . . . ?
C8 C5 C6 O3 -177.8 . . . . ?
C8 C5 S1 C1 -2.3 . . . . ?
C8 C7 N2 C6 -0.9 . . . . ?
C8 C7 N2 C15 178.5 . . . . ?
C9 C10 C11 C12 -0.5 . . . . ?
C10 C9 C14 C13 0.5 . . . . ?
C10 C9 N1 C2 33.7 . . . . ?
C10 C9 N1 C3 -149.2 . . . . ?
C10 C11 C12 C13 0.5 . . . . ?
C10 C11 C12 N3 -178.3 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -13.1 . . . . ?
C11 C12 N3 O6 167.4 . . . . ?
C12 C13 C14 C9 -0.5 . . . . ?
C13 C12 N3 O5 168.1 . . . . ?
C13 C12 N3 O6 -11.4 . . . . ?
C14 C9 C10 C11 0.1 . . . . ?
C14 C9 N1 C2 -146.3 . . . . ?
C14 C9 N1 C3 30.8 . . . . ?
C15 C16 C17 C18 61.4 . . . . ?
C16 C15 C26 C25 78.0 . . . . ?
C16 C15 N2 C6 84.3 . . . . ?
C16 C15 N2 C7 -95.1 . . . . ?
C16 C17 C18 C19 62.2 . . . . ?
C17 C18 C19 C20 -160.7 . . . . ?
C18 C19 C20 C21 73.6 . . . . ?
C19 C20 C21 C22 74.5 . . . . ?
C20 C21 C22 C23 -158.6 . . . . ?
C21 C22 C23 C24 63.9 . . . . ?
C22 C23 C24 C25 61.5 . . . . ?
C23 C24 C25 C26 -161.7 . . . . ?
C24 C25 C26 C15 73.5 . . . . ?
C26 C15 C16 C17 -159.4 . . . . ?
C26 C15 N2 C6 -41.7 . . . . ?
C26 C15 N2 C7 139.0 . . . . ?
N1 C3 C4 C1 -1.7 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 -179.9 . . . . ?
N1 C9 C14 C13 -179.5 . . . . ?
N2 C7 C8 C5 1.8 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 74.5 . . . . ?
N2 C15 C26 C25 -156.9 . . . . ?
N3 C12 C13 C14 178.8 . . . . ?
O1 C2 N1 C3 -179.2 . . . . ?
O1 C2 N1 C9 -1.7 . . . . ?
O2 C3 C4 C1 -177.5 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 1.6 . . . . ?
O3 C6 N2 C7 178.9 . . . . ?
O3 C6 N2 C15 -0.5 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.6 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 -1.5 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C6 O3 2.1 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.8 . . . . ?
C27 C28 C29 C30 179.8 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -1.3 . . . . ?
C28 C27 C40 C35 0.8 . . . . ?
C28 C27 C40 C39 179.5 . . . . ?
C28 C29 C30 C31 1.1 . . . . ?
C28 C33 C34 C35 0.7 . . . . ?
C29 C28 C33 C32 -1.2 . . . . ?
C29 C28 C33 C34 178.0 . . . . ?
C29 C30 C31 C32 -2.1 . . . . ?
C30 C31 C32 C33 1.4 . . . . ?
C31 C32 C33 C28 0.3 . . . . ?
C31 C32 C33 C34 -178.9 . . . . ?
C32 C33 C34 C35 179.9 . . . . ?
C33 C28 C29 C30 0.5 . . . . ?
C33 C34 C35 C36 -179.4 . . . . ?
C33 C34 C35 C40 0.6 . . . . ?
C34 C35 C36 C37 178.5 . . . . ?
C34 C35 C40 C27 -1.3 . . . . ?
C34 C35 C40 C39 179.9 . . . . ?
C35 C36 C37 C38 0.2 . . . . ?
C36 C35 C40 C27 178.6 . . . . ?
C36 C35 C40 C39 -0.2 . . . . ?
C36 C37 C38 C39 2.9 . . . . ?
C37 C38 C39 C40 -4.6 . . . . ?
C38 C39 C40 C27 -175.6 . . . . ?
C38 C39 C40 C35 3.2 . . . . ?
C40 C27 C28 C29 -178.7 . . . . ?
C40 C27 C28 C33 0.5 . . . . ?
C40 C35 C36 C37 -1.5 . . . . ?
C1A C2A N1A C3A 7.8(3) . . . . ?
C1A C2A N1A C9A -163.4(3) . . . . ?
C1A C4A C34A C33A -59.2(3) . . . . ?
C1A C4A C34A C35A 57.1(3) . . . . ?
C1A C4A S2A C8A -36.4(3) . . . . ?
C1A C27A C28A C29A 108.9(3) . . . . ?
C1A C27A C28A C33A -62.1(3) . . . . ?
C1A C27A C40A C35A 60.6(3) . . . . ?
C1A C27A C40A C39A -117.7(4) . . . . ?
C2A C1A C4A C3A 0.6(3) . . . . ?
C2A C1A C4A C34A 115.4(3) . . . . ?
C2A C1A C4A S2A -119.1(3) . . . . ?
C2A C1A C27A C28A -54.8(3) . . . . ?
C2A C1A C27A C40A -171.2(2) . . . . ?
C2A C1A S1A C5A 155.7(2) . . . . ?
C3A C4A C34A C33A 53.5(3) . . . . ?
C3A C4A C34A C35A 169.9(2) . . . . ?
C3A C4A S2A C8A -155.0(2) . . . . ?
C4A C1A C2A N1A -4.8(3) . . . . ?
C4A C1A C2A O1A 179.0(3) . . . . ?
C4A C1A C27A C28A 58.4(3) . . . . ?
C4A C1A C27A C40A -58.0(3) . . . . ?
C4A C1A S1A C5A 39.0(3) . . . . ?
C4A C3A N1A C2A -7.4(3) . . . . ?
C4A C3A N1A C9A 163.7(3) . . . . ?
C4A C34A C35A C36A 116.6(3) . . . . ?
C4A C34A C35A C40A -60.3(3) . . . . ?
C5A C6A N2A C7A 1.1(3) . . . . ?
C5A C6A N2A C15A -179.6(3) . . . . ?
C5A C8A S2A C4A 42.3(3) . . . . ?
C6A C5A C8A C7A -2.8(4) . . . . ?
C6A C5A C8A S2A 179.8(2) . . . . ?
C6A C5A S1A C1A 137.6(3) . . . . ?
C7A C8A S2A C4A -134.7(3) . . . . ?
C8A C5A C6A N2A 1.2(3) . . . . ?
C8A C5A C6A O3A -178.5(3) . . . . ?
C8A C5A S1A C1A -40.2(3) . . . . ?
C8A C7A N2A C6A -2.7(3) . . . . ?
C8A C7A N2A C15A 177.9(2) . . . . ?
C9A C10A C11A C12A 0.3(5) . . . . ?
C10A C9A C14A C13A 2.0(5) . . . . ?
C10A C9A N1A C2A 35.6(4) . . . . ?
C10A C9A N1A C3A -134.6(3) . . . . ?
C10A C11A C12A C13A 0.9(5) . . . . ?
C10A C11A C12A N3A -178.3(3) . . . . ?
C11A C12A C13A C14A -0.6(5) . . . . ?
C11A C12A N3A O5A -16.6(5) . . . . ?
C11A C12A N3A O6A 163.8(3) . . . . ?
C12A C13A C14A C9A -0.8(5) . . . . ?
C13A C12A N3A O5A 164.1(3) . . . . ?
C13A C12A N3A O6A -15.5(5) . . . . ?
C14A C9A C10A C11A -1.7(5) . . . . ?
C14A C9A N1A C2A -147.0(3) . . . . ?
C14A C9A N1A C3A 42.8(4) . . . . ?
C15A C16A C17A C18A 60.8(4) . . . . ?
C16A C15A C26A C25A 77.9(3) . . . . ?
C16A C15A N2A C6A 84.0(3) . . . . ?
C16A C15A N2A C7A -96.7(3) . . . . ?
C16A C17A C18A C19A 63.3(4) . . . . ?
C17A C18A C19A C20A -158.7(3) . . . . ?
C18A C19A C20A C21A 72.5(4) . . . . ?
C19A C20A C21A C22A 75.8(4) . . . . ?
C20A C21A C22A C23A -162.0(3) . . . . ?
C21A C22A C23A C24A 62.8(4) . . . . ?
C22A C23A C24A C25A 62.0(4) . . . . ?
C23A C24A C25A C26A -160.7(3) . . . . ?
C24A C25A C26A C15A 73.8(3) . . . . ?
C26A C15A C16A C17A -160.5(3) . . . . ?
C26A C15A N2A C6A -42.8(4) . . . . ?
C26A C15A N2A C7A 136.5(3) . . . . ?
C27A C1A C2A N1A 110.8(3) . . . . ?
C27A C1A C2A O1A -65.4(4) . . . . ?
C27A C1A C4A C3A -114.6(3) . . . . ?
C27A C1A C4A C34A 0.2(3) . . . . ?
C27A C1A C4A S2A 125.7(3) . . . . ?
C27A C1A S1A C5A -88.2(2) . . . . ?
C27A C28A C29A C30A -169.2(3) . . . . ?
C27A C28A C33A C32A 171.3(3) . . . . ?
C27A C28A C33A C34A 0.4(4) . . . . ?
C28A C27A C40A C35A -52.4(4) . . . . ?
C28A C27A C40A C39A 129.4(4) . . . . ?
C28A C29A C30A C31A -1.0(5) . . . . ?
C28A C33A C34A C4A 61.5(3) . . . . ?
C28A C33A C34A C35A -52.7(4) . . . . ?
C29A C28A C33A C32A -0.1(5) . . . . ?
C29A C28A C33A C34A -171.1(3) . . . . ?
C29A C30A C31A C32A -0.2(5) . . . . ?
C30A C31A C32A C33A 1.3(5) . . . . ?
C31A C32A C33A C28A -1.1(5) . . . . ?
C31A C32A C33A C34A 168.7(3) . . . . ?
C32A C33A C34A C4A -109.0(3) . . . . ?
C32A C33A C34A C35A 136.8(3) . . . . ?
C33A C28A C29A C30A 1.2(5) . . . . ?
C33A C34A C35A C36A -130.4(3) . . . . ?
C33A C34A C35A C40A 52.8(4) . . . . ?
C34A C4A S2A C8A 89.3(2) . . . . ?
C34A C35A C36A C37A -178.2(3) . . . . ?
C34A C35A C40A C27A 0.1(4) . . . . ?
C34A C35A C40A C39A 178.5(3) . . . . ?
C35A C36A C37A C38A 0.6(5) . . . . ?
C36A C35A C40A C27A -176.9(3) . . . . ?
C36A C35A C40A C39A 1.5(5) . . . . ?
C36A C37A C38A C39A 0.4(5) . . . . ?
C37A C38A C39A C40A -0.5(5) . . . . ?
C38A C39A C40A C27A 177.7(3) . . . . ?
C38A C39A C40A C35A -0.4(5) . . . . ?
C40A C27A C28A C29A -136.6(3) . . . . ?
C40A C27A C28A C33A 52.5(4) . . . . ?
C40A C35A C36A C37A -1.6(5) . . . . ?
N1A C3A C4A C1A 3.9(3) . . . . ?
N1A C3A C4A C34A -111.6(3) . . . . ?
N1A C3A C4A S2A 132.5(2) . . . . ?
N1A C9A C10A C11A 175.6(3) . . . . ?
N1A C9A C14A C13A -175.3(3) . . . . ?
N2A C7A C8A C5A 3.5(4) . . . . ?
N2A C7A C8A S2A -179.1(2) . . . . ?
N2A C15A C16A C17A 72.5(3) . . . . ?
N2A C15A C26A C25A -156.3(3) . . . . ?
N3A C12A C13A C14A 178.6(3) . . . . ?
O1A C2A N1A C3A -176.1(3) . . . . ?
O1A C2A N1A C9A 12.8(5) . . . . ?
O2A C3A C4A C1A 179.7(3) . . . . ?
O2A C3A C4A C34A 64.2(4) . . . . ?
O2A C3A C4A S2A -51.7(4) . . . . ?
O2A C3A N1A C2A 176.8(3) . . . . ?
O2A C3A N1A C9A -12.1(5) . . . . ?
O3A C6A N2A C7A -179.2(3) . . . . ?
O3A C6A N2A C15A 0.1(5) . . . . ?
O4A C7A C8A C5A -176.3(3) . . . . ?
O4A C7A C8A S2A 1.1(5) . . . . ?
O4A C7A N2A C6A 177.0(3) . . . . ?
O4A C7A N2A C15A -2.3(5) . . . . ?
S1A C1A C2A N1A -131.1(2) . . . . ?
S1A C1A C2A O1A 52.7(4) . . . . ?
S1A C1A C4A C3A 117.2(3) . . . . ?
S1A C1A C4A C34A -128.0(2) . . . . ?
S1A C1A C4A S2A -2.4(4) . . . . ?
S1A C1A C27A C28A -168.8(2) . . . . ?
S1A C1A C27A C40A 74.8(3) . . . . ?
S1A C5A C6A N2A -177.0(2) . . . . ?
S1A C5A C6A O3A 3.4(5) . . . . ?
S1A C5A C8A C7A 175.3(2) . . . . ?
S1A C5A C8A S2A -2.1(5) . . . . ?
S2A C4A C34A C33A 168.4(2) . . . . ?
S2A C4A C34A C35A -75.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_156h_17db20_dabna_156h50wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006424'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H37 N3 O6 S2'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.7047(16)
_cell_length_b                   7.4534(6)
_cell_length_c                   20.5231(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.070(4)
_cell_angle_gamma                90
_cell_volume                     3459.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_unetI/netI     0.1516
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23418
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.801
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2909
_reflns_number_total             6056
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      0.861
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C27(H27), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C29(H29), C30(H30), C31(H31),
 C32(H32), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.27642(12) 0.4418(5) 0.45320(13) 0.0280(8) Uani 1 1 d . . . . .
C2 C 0.29460(13) 0.4862(4) 0.52442(14) 0.0284(9) Uani 1 1 d . . . . .
C3 C 0.37503(14) 0.5749(4) 0.46974(14) 0.0270(8) Uani 1 1 d . . . . .
C4 C 0.33021(12) 0.4995(4) 0.41648(14) 0.0271(8) Uani 1 1 d . . . . .
C5 C 0.20529(13) 0.5672(4) 0.34979(14) 0.0295(9) Uani 1 1 d . . . . .
C6 C 0.15582(14) 0.5214(4) 0.29940(14) 0.0292(9) Uani 1 1 d . . . . .
C7 C 0.23412(14) 0.6244(4) 0.24684(15) 0.0330(9) Uani 1 1 d . . . . .
C8 C 0.25137(13) 0.6232(4) 0.31938(14) 0.0287(9) Uani 1 1 d . . . . .
C9 C 0.38881(13) 0.5632(4) 0.59127(14) 0.0235(8) Uani 1 1 d . . . . .
C10 C 0.36449(13) 0.6274(4) 0.64645(14) 0.0302(9) Uani 1 1 d . . . . .
H10 H 0.325116 0.671721 0.643281 0.036 Uiso 1 1 calc R . . . .
C11 C 0.39785(14) 0.6263(4) 0.70573(15) 0.0358(10) Uani 1 1 d . . . . .
H11 H 0.381742 0.668180 0.744107 0.043 Uiso 1 1 calc R . . . .
C12 C 0.45466(14) 0.5638(5) 0.70841(15) 0.0347(9) Uani 1 1 d . . . . .
C13 C 0.48003(13) 0.5026(4) 0.65411(15) 0.0343(9) Uani 1 1 d . . . . .
H13 H 0.519788 0.461546 0.657523 0.041 Uiso 1 1 calc R . . . .
C14 C 0.44672(13) 0.5022(4) 0.59489(15) 0.0302(9) Uani 1 1 d . . . . .
H14 H 0.463219 0.460493 0.556723 0.036 Uiso 1 1 calc R . . . .
C15 C 0.13971(13) 0.5442(5) 0.17666(14) 0.0306(8) Uani 1 1 d . . . . .
H15 H 0.106989 0.459199 0.184476 0.037 Uiso 1 1 calc R . . . .
C16 C 0.17429(13) 0.4606(5) 0.12268(14) 0.0387(9) Uani 1 1 d . . . . .
H16A H 0.197209 0.555518 0.102541 0.046 Uiso 1 1 calc R . . . .
H16B H 0.202614 0.370879 0.142520 0.046 Uiso 1 1 calc R . . . .
C17 C 0.13330(14) 0.3710(4) 0.07016(14) 0.0365(10) Uani 1 1 d . . . . .
H17A H 0.155319 0.349699 0.031343 0.044 Uiso 1 1 calc R . . . .
H17B H 0.100357 0.453992 0.056951 0.044 Uiso 1 1 calc R . . . .
C18 C 0.10751(14) 0.1931(5) 0.09105(15) 0.0419(10) Uani 1 1 d . . . . .
H18A H 0.137944 0.098577 0.089162 0.050 Uiso 1 1 calc R . . . .
H18B H 0.098114 0.203472 0.137093 0.050 Uiso 1 1 calc R . . . .
C19 C 0.05220(15) 0.1351(5) 0.04951(15) 0.0452(10) Uani 1 1 d . . . . .
H19A H 0.039973 0.016006 0.064921 0.054 Uiso 1 1 calc R . . . .
H19B H 0.062068 0.120952 0.003761 0.054 Uiso 1 1 calc R . . . .
C20 C -0.00029(15) 0.2636(5) 0.05024(14) 0.0414(10) Uani 1 1 d . . . . .
H20A H 0.011951 0.382811 0.034962 0.050 Uiso 1 1 calc R . . . .
H20B H -0.032540 0.219705 0.018633 0.050 Uiso 1 1 calc R . . . .
C21 C -0.02437(15) 0.2860(5) 0.11625(16) 0.0519(11) Uani 1 1 d . . . . .
H21A H 0.009052 0.291514 0.150605 0.062 Uiso 1 1 calc R . . . .
H21B H -0.048645 0.179917 0.125110 0.062 Uiso 1 1 calc R . . . .
C22 C -0.06186(15) 0.4545(6) 0.11997(16) 0.0588(12) Uani 1 1 d . . . . .
H22A H -0.085640 0.444364 0.157975 0.071 Uiso 1 1 calc R . . . .
H22B H -0.089654 0.461882 0.080076 0.071 Uiso 1 1 calc R . . . .
C23 C -0.02583(16) 0.6274(5) 0.12638(15) 0.0523(12) Uani 1 1 d . . . . .
H23A H -0.052781 0.730529 0.117353 0.063 Uiso 1 1 calc R . . . .
H23B H 0.002885 0.627463 0.092771 0.063 Uiso 1 1 calc R . . . .
C24 C 0.00780(15) 0.6533(5) 0.19364(14) 0.0485(11) Uani 1 1 d . . . . .
H24A H -0.020210 0.698744 0.224089 0.058 Uiso 1 1 calc R . . . .
H24B H 0.022035 0.534645 0.210021 0.058 Uiso 1 1 calc R . . . .
C25 C 0.06045(17) 0.7807(5) 0.19562(16) 0.0532(12) Uani 1 1 d . . . . .
H25A H 0.076506 0.795351 0.241754 0.064 Uiso 1 1 calc R . . . .
H25B H 0.046150 0.899685 0.179662 0.064 Uiso 1 1 calc R . . . .
C26 C 0.11094(15) 0.7222(4) 0.15546(15) 0.0419(10) Uani 1 1 d . . . . .
H26A H 0.095425 0.712621 0.108967 0.050 Uiso 1 1 calc R . . . .
H26B H 0.141683 0.816753 0.158552 0.050 Uiso 1 1 calc R . . . .
C27 C 0.26960(14) 0.2292(5) 0.44774(15) 0.0341(9) Uani 1 1 d . . . . .
H27 H 0.235217 0.185426 0.470567 0.041 Uiso 1 1 calc R . . . .
C28 C 0.32718(15) 0.1536(4) 0.47840(15) 0.0331(9) Uani 1 1 d . . . . .
C29 C 0.33477(16) 0.0647(4) 0.53738(16) 0.0415(10) Uani 1 1 d . . . . .
H29 H 0.301585 0.026469 0.558881 0.050 Uiso 1 1 calc R . . . .
C30 C 0.39204(17) 0.0321(5) 0.56487(16) 0.0480(10) Uani 1 1 d . . . . .
H30 H 0.398212 -0.026824 0.605948 0.058 Uiso 1 1 calc R . . . .
C31 C 0.44002(16) 0.0855(5) 0.53236(17) 0.0469(10) Uani 1 1 d . . . . .
H31 H 0.478948 0.062648 0.551432 0.056 Uiso 1 1 calc R . . . .
C32 C 0.43206(15) 0.1720(4) 0.47234(16) 0.0378(9) Uani 1 1 d . . . . .
H32 H 0.465201 0.206211 0.450005 0.045 Uiso 1 1 calc R . . . .
C33 C 0.37547(14) 0.2074(4) 0.44558(14) 0.0290(9) Uani 1 1 d . . . . .
C34 C 0.35885(13) 0.3266(4) 0.38730(14) 0.0303(8) Uani 1 1 d . . . . .
H34 H 0.393956 0.357408 0.363299 0.036 Uiso 1 1 calc R . . . .
C35 C 0.31075(14) 0.2377(4) 0.34313(15) 0.0303(9) Uani 1 1 d . . . . .
C36 C 0.31137(15) 0.2112(4) 0.27672(16) 0.0401(10) Uani 1 1 d . . . . .
H36 H 0.344480 0.246592 0.254544 0.048 Uiso 1 1 calc R . . . .
C37 C 0.26202(16) 0.1307(5) 0.24263(16) 0.0446(10) Uani 1 1 d . . . . .
H37 H 0.261799 0.109519 0.196965 0.053 Uiso 1 1 calc R . . . .
C38 C 0.21353(16) 0.0819(5) 0.27529(18) 0.0468(10) Uani 1 1 d . . . . .
H38 H 0.180004 0.029527 0.251617 0.056 Uiso 1 1 calc R . . . .
C39 C 0.21349(15) 0.1088(5) 0.34207(17) 0.0449(10) Uani 1 1 d . . . . .
H39 H 0.180168 0.075449 0.364252 0.054 Uiso 1 1 calc R . . . .
C40 C 0.26249(15) 0.1847(5) 0.37598(15) 0.0348(9) Uani 1 1 d . . . . .
N1 N 0.35264(10) 0.5516(3) 0.53009(11) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.17608(10) 0.5639(3) 0.23914(11) 0.0299(7) Uani 1 1 d . . . . .
N3 N 0.49039(15) 0.5572(5) 0.77196(15) 0.0565(9) Uani 1 1 d . . . . .
O1 O 0.26403(8) 0.4637(3) 0.56887(9) 0.0379(6) Uani 1 1 d . . . . .
O2 O 0.42217(9) 0.6368(3) 0.46009(9) 0.0339(6) Uani 1 1 d . . . . .
O3 O 0.10805(9) 0.4583(3) 0.30779(9) 0.0379(6) Uani 1 1 d . . . . .
O4 O 0.26422(9) 0.6707(3) 0.20420(10) 0.0452(7) Uani 1 1 d . . . . .
O5 O 0.54398(12) 0.5410(4) 0.77141(12) 0.0846(10) Uani 1 1 d . . . . .
O6 O 0.46468(12) 0.5743(4) 0.82076(12) 0.0830(10) Uani 1 1 d . . . . .
S1 S 0.20389(4) 0.54493(13) 0.43339(4) 0.0372(3) Uani 1 1 d . . . . .
S2 S 0.32073(4) 0.67867(12) 0.35483(4) 0.0337(2) Uani 1 1 d . . . . .


_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
C1 C2 1.520(4) . ?
C1 C4 1.551(4) . ?
C1 C27 1.595(4) . ?
C1 S1 1.830(3) . ?
C2 N1 1.400(3) . ?
C2 O1 1.206(3) . ?
C3 C4 1.533(4) . ?
C3 N1 1.391(3) . ?
C3 O2 1.198(3) . ?
C4 C34 1.585(4) . ?
C4 S2 1.839(3) . ?
C5 C6 1.497(4) . ?
C5 C8 1.332(4) . ?
C5 S1 1.727(3) . ?
C6 N2 1.393(3) . ?
C6 O3 1.208(3) . ?
C7 C8 1.505(4) . ?
C7 N2 1.389(4) . ?
C7 O4 1.207(3) . ?
C8 S2 1.726(3) . ?
C9 C10 1.388(4) . ?
C9 C14 1.387(4) . ?
C9 N1 1.441(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(4) . ?
C12 C13 1.377(4) . ?
C12 N3 1.475(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(4) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.545(4) . ?
C15 C26 1.525(4) . ?
C15 N2 1.470(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.517(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.530(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.514(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.525(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.525(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.533(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.509(4) . ?
C27 C40 1.504(4) . ?
C28 C29 1.377(4) . ?
C28 C33 1.395(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(4) . ?
C33 C34 1.511(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.509(4) . ?
C35 C36 1.379(4) . ?
C35 C40 1.393(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.402(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(4) . ?
N3 O5 1.224(3) . ?
N3 O6 1.210(3) . ?

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
C2 C1 C4 104.4(2) . . ?
C2 C1 C27 107.5(3) . . ?
C2 C1 S1 106.5(2) . . ?
C4 C1 C27 108.5(2) . . ?
C4 C1 S1 120.5(2) . . ?
C27 C1 S1 108.8(2) . . ?
N1 C2 C1 109.2(2) . . ?
O1 C2 C1 124.9(3) . . ?
O1 C2 N1 125.9(3) . . ?
N1 C3 C4 108.5(2) . . ?
O2 C3 C4 124.7(3) . . ?
O2 C3 N1 126.7(3) . . ?
C1 C4 C34 109.0(2) . . ?
C1 C4 S2 119.1(2) . . ?
C3 C4 C1 104.9(2) . . ?
C3 C4 C34 107.4(2) . . ?
C3 C4 S2 104.7(2) . . ?
C34 C4 S2 110.95(19) . . ?
C6 C5 S1 125.9(2) . . ?
C8 C5 C6 108.7(3) . . ?
C8 C5 S1 125.4(3) . . ?
N2 C6 C5 106.0(2) . . ?
O3 C6 C5 128.2(3) . . ?
O3 C6 N2 125.9(3) . . ?
N2 C7 C8 105.8(2) . . ?
O4 C7 C8 127.2(3) . . ?
O4 C7 N2 127.1(3) . . ?
C5 C8 C7 108.6(3) . . ?
C5 C8 S2 127.1(2) . . ?
C7 C8 S2 124.3(2) . . ?
C10 C9 C14 120.8(3) . . ?
C10 C9 N1 119.6(3) . . ?
C14 C9 N1 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 122.7(3) . . ?
C11 C12 N3 119.3(3) . . ?
C13 C12 N3 117.9(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 106.9 . . ?
C26 C15 H15 106.9 . . ?
C26 C15 C16 112.2(3) . . ?
N2 C15 H15 106.9 . . ?
N2 C15 C16 112.6(2) . . ?
N2 C15 C26 110.8(3) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.6(2) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.2(3) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.1(3) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C18 C19 C20 115.0(3) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C19 114.9(3) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 C22 112.5(3) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 C23 113.8(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C22 C23 C24 113.9(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 115.5(3) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C24 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C24 C25 C26 115.5(3) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C15 C26 C25 114.6(3) . . ?
C15 C26 H26A 108.6 . . ?
C15 C26 H26B 108.6 . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C1 C27 H27 111.5 . . ?
C28 C27 C1 105.4(3) . . ?
C28 C27 H27 111.5 . . ?
C40 C27 C1 106.8(3) . . ?
C40 C27 H27 111.5 . . ?
C40 C27 C28 109.9(3) . . ?
C29 C28 C27 125.6(3) . . ?
C29 C28 C33 121.3(3) . . ?
C33 C28 C27 112.3(3) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 H32 120.4 . . ?
C28 C33 C34 113.5(3) . . ?
C32 C33 C28 119.8(3) . . ?
C32 C33 C34 126.0(3) . . ?
C4 C34 H34 111.8 . . ?
C33 C34 C4 105.1(2) . . ?
C33 C34 H34 111.8 . . ?
C35 C34 C4 106.5(2) . . ?
C35 C34 C33 109.5(3) . . ?
C35 C34 H34 111.8 . . ?
C36 C35 C34 125.9(3) . . ?
C36 C35 C40 121.0(3) . . ?
C40 C35 C34 113.1(3) . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.5(3) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(3) . . ?
C40 C39 H39 120.4 . . ?
C35 C40 C27 113.0(3) . . ?
C39 C40 C27 126.6(3) . . ?
C39 C40 C35 120.4(3) . . ?
C2 N1 C9 123.6(2) . . ?
C3 N1 C2 112.6(2) . . ?
C3 N1 C9 122.9(2) . . ?
C6 N2 C15 123.2(2) . . ?
C7 N2 C6 110.9(3) . . ?
C7 N2 C15 125.9(2) . . ?
O5 N3 C12 117.7(3) . . ?
O6 N3 C12 117.4(3) . . ?
O6 N3 O5 124.8(3) . . ?
C5 S1 C1 99.55(13) . . ?
C8 S2 C4 99.38(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 O4 0.95 2.27 3.054(4) 139.2 4_576 yes
C11 H11 S2 0.95 2.99 3.936(3) 173.5 4_576 yes

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
C1 C2 N1 C3 6.1(4) . . . . ?
C1 C2 N1 C9 -163.5(3) . . . . ?
C1 C4 C34 C33 -58.3(3) . . . . ?
C1 C4 C34 C35 57.9(3) . . . . ?
C1 C4 S2 C8 -39.1(3) . . . . ?
C1 C27 C28 C29 109.1(4) . . . . ?
C1 C27 C28 C33 -61.3(3) . . . . ?
C1 C27 C40 C35 60.3(3) . . . . ?
C1 C27 C40 C39 -116.2(4) . . . . ?
C2 C1 C4 C3 -0.6(3) . . . . ?
C2 C1 C4 C34 114.1(3) . . . . ?
C2 C1 C4 S2 -117.3(2) . . . . ?
C2 C1 C27 C28 -53.1(3) . . . . ?
C2 C1 C27 C40 -170.0(2) . . . . ?
C2 C1 S1 C5 155.5(2) . . . . ?
C3 C4 C34 C33 54.8(3) . . . . ?
C3 C4 C34 C35 171.0(2) . . . . ?
C3 C4 S2 C8 -155.8(2) . . . . ?
C4 C1 C2 N1 -3.0(3) . . . . ?
C4 C1 C2 O1 178.7(3) . . . . ?
C4 C1 C27 C28 59.2(3) . . . . ?
C4 C1 C27 C40 -57.7(3) . . . . ?
C4 C1 S1 C5 37.1(3) . . . . ?
C4 C3 N1 C2 -6.5(4) . . . . ?
C4 C3 N1 C9 163.2(3) . . . . ?
C4 C34 C35 C36 117.9(3) . . . . ?
C4 C34 C35 C40 -60.8(3) . . . . ?
C5 C6 N2 C7 2.5(4) . . . . ?
C5 C6 N2 C15 -177.9(3) . . . . ?
C5 C8 S2 C4 40.4(3) . . . . ?
C6 C5 C8 C7 2.2(4) . . . . ?
C6 C5 C8 S2 -175.7(2) . . . . ?
C6 C5 S1 C1 135.1(3) . . . . ?
C7 C8 S2 C4 -137.1(3) . . . . ?
C8 C5 C6 N2 -2.9(4) . . . . ?
C8 C5 C6 O3 176.2(3) . . . . ?
C8 C5 S1 C1 -42.8(3) . . . . ?
C8 C7 N2 C6 -1.3(3) . . . . ?
C8 C7 N2 C15 179.2(3) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C9 C14 C13 1.1(5) . . . . ?
C10 C9 N1 C2 -43.6(4) . . . . ?
C10 C9 N1 C3 147.9(3) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C10 C11 C12 N3 -178.3(3) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C11 C12 N3 O5 -163.5(4) . . . . ?
C11 C12 N3 O6 14.0(5) . . . . ?
C12 C13 C14 C9 0.1(5) . . . . ?
C13 C12 N3 O5 17.7(5) . . . . ?
C13 C12 N3 O6 -164.7(3) . . . . ?
C14 C9 C10 C11 -1.6(5) . . . . ?
C14 C9 N1 C2 133.5(3) . . . . ?
C14 C9 N1 C3 -35.1(4) . . . . ?
C15 C16 C17 C18 -74.0(4) . . . . ?
C16 C15 C26 C25 160.7(3) . . . . ?
C16 C15 N2 C6 -136.8(3) . . . . ?
C16 C15 N2 C7 42.7(4) . . . . ?
C16 C17 C18 C19 160.3(3) . . . . ?
C17 C18 C19 C20 -61.4(4) . . . . ?
C18 C19 C20 C21 -63.6(4) . . . . ?
C19 C20 C21 C22 161.6(3) . . . . ?
C20 C21 C22 C23 -75.1(4) . . . . ?
C21 C22 C23 C24 -72.6(4) . . . . ?
C22 C23 C24 C25 158.4(3) . . . . ?
C23 C24 C25 C26 -63.1(4) . . . . ?
C24 C25 C26 C15 -61.0(4) . . . . ?
C26 C15 C16 C17 -78.0(3) . . . . ?
C26 C15 N2 C6 96.6(3) . . . . ?
C26 C15 N2 C7 -83.9(4) . . . . ?
C27 C1 C2 N1 112.0(3) . . . . ?
C27 C1 C2 O1 -66.2(4) . . . . ?
C27 C1 C4 C3 -115.0(3) . . . . ?
C27 C1 C4 C34 -0.3(3) . . . . ?
C27 C1 C4 S2 128.3(2) . . . . ?
C27 C1 S1 C5 -88.9(2) . . . . ?
C27 C28 C29 C30 -168.3(3) . . . . ?
C27 C28 C33 C32 170.8(3) . . . . ?
C27 C28 C33 C34 -0.4(4) . . . . ?
C28 C27 C40 C35 -53.6(4) . . . . ?
C28 C27 C40 C39 129.9(4) . . . . ?
C28 C29 C30 C31 -1.3(5) . . . . ?
C28 C33 C34 C4 61.7(3) . . . . ?
C28 C33 C34 C35 -52.4(4) . . . . ?
C29 C28 C33 C32 -0.1(5) . . . . ?
C29 C28 C33 C34 -171.3(3) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 C33 1.1(5) . . . . ?
C31 C32 C33 C28 -1.1(5) . . . . ?
C31 C32 C33 C34 168.9(3) . . . . ?
C32 C33 C34 C4 -108.8(3) . . . . ?
C32 C33 C34 C35 137.1(3) . . . . ?
C33 C28 C29 C30 1.3(5) . . . . ?
C33 C34 C35 C36 -128.8(3) . . . . ?
C33 C34 C35 C40 52.4(4) . . . . ?
C34 C4 S2 C8 88.6(2) . . . . ?
C34 C35 C36 C37 -178.1(3) . . . . ?
C34 C35 C40 C27 0.2(4) . . . . ?
C34 C35 C40 C39 177.0(3) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C36 C35 C40 C27 -178.6(3) . . . . ?
C36 C35 C40 C39 -1.8(5) . . . . ?
C36 C37 C38 C39 -1.2(5) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C39 C40 C27 177.9(3) . . . . ?
C38 C39 C40 C35 1.6(5) . . . . ?
C40 C27 C28 C29 -136.1(3) . . . . ?
C40 C27 C28 C33 53.5(4) . . . . ?
C40 C35 C36 C37 0.5(5) . . . . ?
N1 C3 C4 C1 4.1(3) . . . . ?
N1 C3 C4 C34 -111.7(3) . . . . ?
N1 C3 C4 S2 130.3(2) . . . . ?
N1 C9 C10 C11 175.4(3) . . . . ?
N1 C9 C14 C13 -175.9(3) . . . . ?
N2 C7 C8 C5 -0.7(4) . . . . ?
N2 C7 C8 S2 177.3(2) . . . . ?
N2 C15 C16 C17 156.2(3) . . . . ?
N2 C15 C26 C25 -72.5(4) . . . . ?
N3 C12 C13 C14 177.8(3) . . . . ?
O1 C2 N1 C3 -175.7(3) . . . . ?
O1 C2 N1 C9 14.7(5) . . . . ?
O2 C3 C4 C1 -178.5(3) . . . . ?
O2 C3 C4 C34 65.7(4) . . . . ?
O2 C3 C4 S2 -52.3(4) . . . . ?
O2 C3 N1 C2 176.2(3) . . . . ?
O2 C3 N1 C9 -14.1(5) . . . . ?
O3 C6 N2 C7 -176.6(3) . . . . ?
O3 C6 N2 C15 2.9(5) . . . . ?
O4 C7 C8 C5 178.5(3) . . . . ?
O4 C7 C8 S2 -3.6(5) . . . . ?
O4 C7 N2 C6 179.6(3) . . . . ?
O4 C7 N2 C15 0.1(5) . . . . ?
S1 C1 C2 N1 -131.5(2) . . . . ?
S1 C1 C2 O1 50.2(4) . . . . ?
S1 C1 C4 C3 118.8(2) . . . . ?
S1 C1 C4 C34 -126.4(2) . . . . ?
S1 C1 C4 S2 2.2(4) . . . . ?
S1 C1 C27 C28 -168.12(19) . . . . ?
S1 C1 C27 C40 75.0(3) . . . . ?
S1 C5 C6 N2 178.9(2) . . . . ?
S1 C5 C6 O3 -2.0(5) . . . . ?
S1 C5 C8 C7 -179.6(2) . . . . ?
S1 C5 C8 S2 2.5(5) . . . . ?
S2 C4 C34 C33 168.7(2) . . . . ?
S2 C4 C34 C35 -75.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HotStage
_database_code_depnum_ccdc_archive 'CCDC 2006425'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
#data_16db98_dabna_hstg_0s
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.18(C26 H27 N3 O6 S2), 0.18(C14 H10), 0.82(C40 H37 N3 O6 S2)'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5456(19)
_cell_length_b                   7.3510(6)
_cell_length_c                   20.809(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.290(4)
_cell_angle_gamma                90
_cell_volume                     3434.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.24
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1532
_diffrn_reflns_av_unetI/netI     0.1888
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20317
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.814
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2500
_reflns_number_total             6024
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.683
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6024
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      0.690
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.2526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim
C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=Sof(S2A)=1-
 FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=
 Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=
 Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=
 Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=
 Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(N3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=
 Sof(O5)=Sof(O6)=Sof(N1)=Sof(N2)=Sof(S1)=Sof(S2)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=FVAR(1)
 Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=Uiso(C6)=Uiso(C7)=Uiso(C8)=
 Uiso(C9)=Uiso(C10)=Uiso(C11)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=Uiso(C16)=
 Uiso(C17)=Uiso(C18)=Uiso(C19)=Uiso(C20)=Uiso(C21)=Uiso(C22)=Uiso(C23)=
 Uiso(C24)=Uiso(C25)=Uiso(C26)=Uiso(N3)=Uiso(O1)=Uiso(O2)=Uiso(O3)=Uiso(O4)=
 Uiso(O5)=Uiso(O6)=Uiso(N1)=Uiso(N2)=Uiso(S1)=Uiso(S2)=Uiso(C27)=Uiso(C28)=
 Uiso(C29)=Uiso(C30)=Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=
 Uiso(C36)=Uiso(C37)=Uiso(C38)=Uiso(C39)=Uiso(C40)=FVAR(2)
4.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,N3,O1,O2,O3,O4,O5,O6,N1,N2,S1,S2), C27(C28,C29,C30,C31,C32,
 C33,C34,C35,C36,C37,C38,C39,C40)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A), C27A(H27A), C34A(H34A)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,
 H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C26(H26C,H26D), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B)
4.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.2266(5) 0.5601(17) 0.0424(5) 0.048(2) Uiso 0.182(5) 1 d . . P A 1
C2 C 0.2078(6) 0.528(2) -0.0271(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C3 C 0.1263(6) 0.619(2) 0.0240(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C4 C 0.1796(5) 0.6122(18) 0.0724(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C5 C 0.2916(5) 0.5641(14) 0.1509(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C6 C 0.3447(5) 0.5434(14) 0.1998(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C7 C 0.2641(5) 0.6221(19) 0.2524(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C8 C 0.2453(5) 0.6133(16) 0.1817(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C9 C 0.1119(7) 0.587(2) -0.0853(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C10 C 0.1352(8) 0.637(3) -0.1423(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H10 H 0.175912 0.670592 -0.141868 0.058 Uiso 0.182(5) 1 calc R . P A 1
C11 C 0.0989(8) 0.638(3) -0.2001(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H11 H 0.114835 0.671449 -0.239067 0.058 Uiso 0.182(5) 1 calc R . P A 1
C12 C 0.0393(8) 0.588(3) -0.2008(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C13 C 0.0160(8) 0.539(3) -0.1438(8) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H13 H -0.024722 0.505439 -0.144252 0.058 Uiso 0.182(5) 1 calc R . P A 1
C14 C 0.0523(7) 0.538(2) -0.0860(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H14 H 0.036397 0.504578 -0.047067 0.058 Uiso 0.182(5) 1 calc R . P A 1
C15 C 0.3671(5) 0.5148(15) 0.3026(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H15 H 0.403500 0.446798 0.292530 0.058 Uiso 0.182(5) 1 calc R . P A 1
C16 C 0.3658(6) 0.7293(17) 0.3398(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H16C H 0.330896 0.802878 0.323462 0.058 Uiso 0.182(5) 1 calc R . P A 1
H16D H 0.367931 0.720600 0.387459 0.058 Uiso 0.182(5) 1 calc R . P A 1
C17 C 0.4213(6) 0.7961(16) 0.3171(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H17C H 0.436600 0.892584 0.347424 0.058 Uiso 0.182(5) 1 calc R . P A 1
H17D H 0.410720 0.855961 0.274968 0.058 Uiso 0.182(5) 1 calc R . P A 1
C18 C 0.4778(5) 0.6579(19) 0.3074(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H18C H 0.508160 0.718016 0.283231 0.058 Uiso 0.182(5) 1 calc R . P A 1
H18D H 0.464151 0.545183 0.284594 0.058 Uiso 0.182(5) 1 calc R . P A 1
C19 C 0.5081(6) 0.6084(19) 0.3944(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H19C H 0.516163 0.722353 0.419046 0.058 Uiso 0.182(5) 1 calc R . P A 1
H19D H 0.479947 0.532861 0.416688 0.058 Uiso 0.182(5) 1 calc R . P A 1
C20 C 0.5621(5) 0.511(2) 0.3868(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H20C H 0.592686 0.540454 0.422599 0.058 Uiso 0.182(5) 1 calc R . P A 1
H20D H 0.577808 0.544379 0.345503 0.058 Uiso 0.182(5) 1 calc R . P A 1
C21 C 0.5409(6) 0.244(2) 0.3878(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H21C H 0.515946 0.199545 0.349397 0.058 Uiso 0.182(5) 1 calc R . P A 1
H21D H 0.574327 0.160674 0.401039 0.058 Uiso 0.182(5) 1 calc R . P A 1
C22 C 0.4979(6) 0.334(2) 0.4568(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H22C H 0.479649 0.453489 0.445432 0.058 Uiso 0.182(5) 1 calc R . P A 1
H22D H 0.524708 0.347139 0.496996 0.058 Uiso 0.182(5) 1 calc R . P A 1
C23 C 0.4360(7) 0.149(2) 0.4674(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H23C H 0.452061 0.023405 0.468777 0.058 Uiso 0.182(5) 1 calc R . P A 1
H23D H 0.414123 0.171545 0.505797 0.058 Uiso 0.182(5) 1 calc R . P A 1
C24 C 0.3889(6) 0.2012(19) 0.3881(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H24C H 0.411273 0.247142 0.352641 0.058 Uiso 0.182(5) 1 calc R . P A 1
H24D H 0.359301 0.107143 0.373314 0.058 Uiso 0.182(5) 1 calc R . P A 1
C25 C 0.3667(6) 0.348(2) 0.4332(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H25C H 0.400914 0.407512 0.458116 0.058 Uiso 0.182(5) 1 calc R . P A 1
H25D H 0.340962 0.292682 0.463899 0.058 Uiso 0.182(5) 1 calc R . P A 1
C26 C 0.3279(5) 0.502(2) 0.3860(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H26C H 0.328921 0.622002 0.407360 0.058 Uiso 0.182(5) 1 calc R . P A 1
H26D H 0.285863 0.462794 0.377573 0.058 Uiso 0.182(5) 1 calc R . P A 1
N3 N 0.0069(9) 0.579(3) -0.2682(8) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
O1 O 0.2392(7) 0.484(3) -0.0680(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
O2 O 0.0770(6) 0.666(3) 0.0338(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
O3 O 0.3946(5) 0.5050(19) 0.1883(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
O4 O 0.2338(5) 0.658(3) 0.2952(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
O5 O -0.0466(9) 0.603(3) -0.2659(8) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
O6 O 0.0268(10) 0.561(4) -0.3262(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
N1 N 0.1469(6) 0.572(2) -0.0357(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
N2 N 0.3248(5) 0.5799(15) 0.2594(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
S1 S 0.2999(5) 0.5237(19) 0.0698(5) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
S2 S 0.1725(5) 0.670(2) 0.1515(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C27 C 0.2374(6) 0.052(3) 0.0760(8) 0.048(2) Uiso 0.182(5) 1 d . . P A 1
H27 H 0.276085 0.020765 0.064925 0.058 Uiso 0.182(5) 1 calc R . P A 1
C28 C 0.1891(7) 0.058(2) 0.0244(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C29 C 0.1918(9) 0.010(3) -0.0400(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H29 H 0.228056 -0.032614 -0.054298 0.058 Uiso 0.182(5) 1 calc R . P A 1
C30 C 0.1413(10) 0.026(3) -0.0834(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H30 H 0.143136 -0.006735 -0.127325 0.058 Uiso 0.182(5) 1 calc R . P A 1
C31 C 0.0883(9) 0.089(3) -0.0624(8) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H31 H 0.053794 0.099196 -0.092103 0.058 Uiso 0.182(5) 1 calc R . P A 1
C32 C 0.0856(7) 0.136(3) 0.0019(8) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H32 H 0.049301 0.179134 0.016161 0.058 Uiso 0.182(5) 1 calc R . P A 1
C33 C 0.1360(6) 0.121(2) 0.0453(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C34 C 0.1286(6) 0.165(3) 0.1135(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H34 H 0.090437 0.201932 0.124441 0.058 Uiso 0.182(5) 1 calc R . P A 1
C35 C 0.1747(7) 0.153(2) 0.1619(6) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C36 C 0.1671(9) 0.201(3) 0.2253(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H36 H 0.129461 0.242950 0.236218 0.058 Uiso 0.182(5) 1 calc R . P A 1
C37 C 0.2146(11) 0.187(3) 0.2726(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H37 H 0.209403 0.219859 0.315939 0.058 Uiso 0.182(5) 1 calc R . P A 1
C38 C 0.2696(10) 0.126(3) 0.2565(8) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H38 H 0.302054 0.116807 0.288889 0.058 Uiso 0.182(5) 1 calc R . P A 1
C39 C 0.2772(8) 0.078(3) 0.1932(9) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
H39 H 0.314874 0.036542 0.182294 0.058 Uiso 0.182(5) 1 calc R . P A 1
C40 C 0.2297(6) 0.092(2) 0.1459(7) 0.048(2) Uiso 0.182(5) 1 d G . P A 1
C1A C 0.2231(3) 0.4491(15) 0.0482(4) 0.063(3) Uani 0.818(5) 1 d . . P A 2
C2A C 0.2050(3) 0.4866(10) -0.0232(3) 0.0377(18) Uani 0.818(5) 1 d . . P A 2
C3A C 0.1239(3) 0.5765(9) 0.0305(4) 0.0371(18) Uani 0.818(5) 1 d . . P A 2
C4A C 0.1699(3) 0.5045(14) 0.0822(4) 0.060(3) Uani 0.818(5) 1 d . . P A 2
C5A C 0.2920(3) 0.5582(10) 0.1527(3) 0.0379(17) Uani 0.818(5) 1 d . . P A 2
C6A C 0.3422(3) 0.5130(9) 0.2019(3) 0.0326(16) Uani 0.818(5) 1 d . . P A 2
C7A C 0.2633(3) 0.6234(10) 0.2530(4) 0.0387(18) Uani 0.818(5) 1 d . . P A 2
C8A C 0.2457(3) 0.6170(9) 0.1811(3) 0.0354(17) Uani 0.818(5) 1 d . . P A 2
C9A C 0.1091(3) 0.5571(8) -0.0911(3) 0.0281(15) Uani 0.818(5) 1 d . . P A 2
C10A C 0.1341(3) 0.6164(10) -0.1455(4) 0.0370(18) Uani 0.818(5) 1 d . . P A 2
H10A H 0.174330 0.656486 -0.142574 0.044 Uiso 0.818(5) 1 calc R . P A 2
C11A C 0.1004(3) 0.6169(11) -0.2040(4) 0.044(2) Uani 0.818(5) 1 d . . P A 2
H11A H 0.117132 0.656167 -0.241892 0.053 Uiso 0.818(5) 1 calc R . P A 2
C12A C 0.0429(3) 0.5604(10) -0.2069(4) 0.0380(18) Uani 0.818(5) 1 d . . P A 2
C13A C 0.0166(3) 0.5008(9) -0.1535(4) 0.0343(17) Uani 0.818(5) 1 d . . P A 2
H13A H -0.023813 0.462023 -0.157018 0.041 Uiso 0.818(5) 1 calc R . P A 2
C14A C 0.0503(3) 0.4989(9) -0.0952(3) 0.0309(16) Uani 0.818(5) 1 d . . P A 2
H14A H 0.033456 0.457765 -0.057616 0.037 Uiso 0.818(5) 1 calc R . P A 2
C15A C 0.3584(3) 0.5482(9) 0.3250(3) 0.0286(13) Uani 0.818(5) 1 d . U P A 2
H15A H 0.390666 0.459092 0.317973 0.034 Uiso 0.818(5) 1 calc R . P A 2
C16A C 0.3905(3) 0.7238(9) 0.3432(3) 0.0355(14) Uani 0.818(5) 1 d . U P A 2
H16A H 0.407514 0.713660 0.388654 0.043 Uiso 0.818(5) 1 calc R . P A 2
H16B H 0.360634 0.822791 0.341265 0.043 Uiso 0.818(5) 1 calc R . P A 2
C17A C 0.4411(3) 0.7819(10) 0.3022(3) 0.0429(16) Uani 0.818(5) 1 d . U P A 2
H17A H 0.424653 0.791681 0.256510 0.052 Uiso 0.818(5) 1 calc R . P A 2
H17B H 0.455255 0.904238 0.316350 0.052 Uiso 0.818(5) 1 calc R . P A 2
C18A C 0.4940(3) 0.6533(11) 0.3061(3) 0.0471(16) Uani 0.818(5) 1 d . U P A 2
H18A H 0.479811 0.532133 0.290581 0.057 Uiso 0.818(5) 1 calc R . P A 2
H18B H 0.522540 0.697461 0.276243 0.057 Uiso 0.818(5) 1 calc R . P A 2
C19A C 0.5267(3) 0.6307(10) 0.3719(3) 0.0459(16) Uani 0.818(5) 1 d . U P A 2
H19A H 0.497827 0.637985 0.404856 0.055 Uiso 0.818(5) 1 calc R . P A 2
H19B H 0.555375 0.732089 0.379763 0.055 Uiso 0.818(5) 1 calc R . P A 2
C20A C 0.5613(3) 0.4451(11) 0.3798(4) 0.0504(16) Uani 0.818(5) 1 d . U P A 2
H20A H 0.585314 0.428787 0.342670 0.060 Uiso 0.818(5) 1 calc R . P A 2
H20B H 0.589069 0.449870 0.419446 0.060 Uiso 0.818(5) 1 calc R . P A 2
C21A C 0.5216(3) 0.2873(10) 0.3835(3) 0.0435(15) Uani 0.818(5) 1 d . U P A 2
H21A H 0.543019 0.176672 0.371529 0.052 Uiso 0.818(5) 1 calc R . P A 2
H21B H 0.486742 0.303210 0.351357 0.052 Uiso 0.818(5) 1 calc R . P A 2
C22A C 0.4996(3) 0.2583(10) 0.4489(3) 0.0383(15) Uani 0.818(5) 1 d . U P A 2
H22A H 0.532480 0.207525 0.478224 0.046 Uiso 0.818(5) 1 calc R . P A 2
H22B H 0.488784 0.377815 0.466421 0.046 Uiso 0.818(5) 1 calc R . P A 2
C23A C 0.4480(3) 0.1367(9) 0.4487(3) 0.0372(15) Uani 0.818(5) 1 d . U P A 2
H23A H 0.439829 0.116104 0.494090 0.045 Uiso 0.818(5) 1 calc R . P A 2
H23B H 0.459276 0.017823 0.431066 0.045 Uiso 0.818(5) 1 calc R . P A 2
C24A C 0.3915(3) 0.1964(9) 0.4121(3) 0.0361(14) Uani 0.818(5) 1 d . U P A 2
H24A H 0.361098 0.102151 0.417832 0.043 Uiso 0.818(5) 1 calc R . P A 2
H24B H 0.398211 0.197753 0.365779 0.043 Uiso 0.818(5) 1 calc R . P A 2
C25A C 0.3647(3) 0.3818(10) 0.4283(3) 0.0409(15) Uani 0.818(5) 1 d . U P A 2
H25A H 0.342496 0.367501 0.466910 0.049 Uiso 0.818(5) 1 calc R . P A 2
H25B H 0.397585 0.468779 0.439440 0.049 Uiso 0.818(5) 1 calc R . P A 2
C26A C 0.3234(3) 0.4611(10) 0.3743(3) 0.0353(14) Uani 0.818(5) 1 d . U P A 2
H26A H 0.297983 0.363613 0.353783 0.042 Uiso 0.818(5) 1 calc R . P A 2
H26B H 0.297164 0.552775 0.392018 0.042 Uiso 0.818(5) 1 calc R . P A 2
C27A C 0.2301(4) 0.2166(13) 0.0530(4) 0.066(3) Uani 0.818(5) 1 d . . P A 2
H27A H 0.264989 0.172763 0.030994 0.079 Uiso 0.818(5) 1 calc R . P A 2
C28A C 0.1728(3) 0.1385(12) 0.0225(4) 0.056(2) Uani 0.818(5) 1 d . . P A 2
C29A C 0.1647(4) 0.0580(10) -0.0381(4) 0.056(2) Uani 0.818(5) 1 d . . P A 2
H29A H 0.198084 0.022269 -0.059846 0.067 Uiso 0.818(5) 1 calc R . P A 2
C30A C 0.1078(5) 0.0307(12) -0.0661(5) 0.068(3) Uani 0.818(5) 1 d . . P A 2
H30A H 0.101619 -0.023909 -0.107604 0.081 Uiso 0.818(5) 1 calc R . P A 2
C31A C 0.0593(4) 0.0829(12) -0.0339(5) 0.069(3) Uani 0.818(5) 1 d . . P A 2
H31A H 0.020227 0.062624 -0.053757 0.083 Uiso 0.818(5) 1 calc R . P A 2
C32A C 0.0662(4) 0.1626(12) 0.0258(5) 0.059(2) Uani 0.818(5) 1 d . . P A 2
H32A H 0.032616 0.199206 0.047021 0.070 Uiso 0.818(5) 1 calc R . P A 2
C33A C 0.1227(3) 0.1879(12) 0.0538(4) 0.050(2) Uani 0.818(5) 1 d . . P A 2
C34A C 0.1388(3) 0.3136(13) 0.1113(4) 0.064(3) Uani 0.818(5) 1 d . . P A 2
H34A H 0.103054 0.343512 0.134382 0.076 Uiso 0.818(5) 1 calc R . P A 2
C35A C 0.1864(3) 0.2178(12) 0.1558(4) 0.056(2) Uani 0.818(5) 1 d . . P A 2
C36A C 0.1871(3) 0.2038(11) 0.2226(4) 0.048(2) Uani 0.818(5) 1 d . . P A 2
H36A H 0.153980 0.242530 0.244245 0.057 Uiso 0.818(5) 1 calc R . P A 2
C37A C 0.2376(4) 0.1315(12) 0.2569(4) 0.053(2) Uani 0.818(5) 1 d . . P A 2
H37A H 0.238363 0.114838 0.302265 0.063 Uiso 0.818(5) 1 calc R . P A 2
C38A C 0.2863(4) 0.0841(12) 0.2257(5) 0.056(2) Uani 0.818(5) 1 d . . P A 2
H38A H 0.320866 0.039198 0.250245 0.067 Uiso 0.818(5) 1 calc R . P A 2
C39A C 0.2865(3) 0.1001(11) 0.1596(4) 0.055(2) Uani 0.818(5) 1 d . . P A 2
H39A H 0.320554 0.066494 0.138691 0.066 Uiso 0.818(5) 1 calc R . P A 2
C40A C 0.2360(3) 0.1660(12) 0.1243(4) 0.052(2) Uani 0.818(5) 1 d . . P A 2
N1A N 0.1452(2) 0.5475(7) -0.0293(3) 0.0274(13) Uani 0.818(5) 1 d . . P A 2
N2A N 0.3218(2) 0.5602(8) 0.2614(3) 0.0339(14) Uani 0.818(5) 1 d . . P A 2
N3A N 0.0070(4) 0.5575(12) -0.2686(4) 0.059(2) Uani 0.818(5) 1 d . . P A 2
O1A O 0.2350(2) 0.4581(8) -0.0653(2) 0.0401(13) Uani 0.818(5) 1 d . . P A 2
O2A O 0.0753(2) 0.6363(7) 0.0398(2) 0.0375(13) Uani 0.818(5) 1 d . . P A 2
O3A O 0.39055(19) 0.4497(6) 0.1950(2) 0.0342(12) Uani 0.818(5) 1 d . . P A 2
O4A O 0.2331(2) 0.6743(9) 0.2934(3) 0.0493(15) Uani 0.818(5) 1 d . . P A 2
O5A O 0.0335(4) 0.5813(15) -0.3154(3) 0.093(3) Uani 0.818(5) 1 d . . P A 2
O6A O -0.0476(3) 0.5355(10) -0.2691(3) 0.076(2) Uani 0.818(5) 1 d . . P A 2
S1A S 0.29620(12) 0.5327(5) 0.06972(13) 0.0480(8) Uani 0.818(5) 1 d . . P A 2
S2A S 0.17560(13) 0.6720(5) 0.14694(15) 0.0444(7) Uani 0.818(5) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4886 . ?
C1 C4 1.3355 . ?
C1 S1 1.7192 . ?
C2 O1 1.2000 . ?
C2 N1 1.4064 . ?
C3 C4 1.4949 . ?
C3 O2 1.1997 . ?
C3 N1 1.4087 . ?
C4 S2 1.7216 . ?
C5 C6 1.5064 . ?
C5 C8 1.3230 . ?
C5 S1 1.7427 . ?
C6 O3 1.2037 . ?
C6 N2 1.3826 . ?
C7 C8 1.4952 . ?
C7 O4 1.2007 . ?
C7 N2 1.3970 . ?
C8 S2 1.7546 . ?
C9 C10 1.3901 . ?
C9 C14 1.3899 . ?
C9 N1 1.2446 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3895 . ?
C12 C13 1.3902 . ?
C12 N3 1.5234 . ?
C13 H13 0.9500 . ?
C13 C14 1.3901 . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.7581 . ?
C15 C26 2.0219 . ?
C15 N2 1.3371 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.4630 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.6553 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.9107 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.4314 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 2.0242 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.9212 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.9774 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.9184 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.5441 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.6861 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N3 O5 1.2240 . ?
N3 O6 1.3327 . ?
C27 H27 0.9500 . ?
C27 C28 1.4568 . ?
C27 C40 1.5101 . ?
C28 C29 1.3912 . ?
C28 C33 1.3899 . ?
C29 H29 0.9500 . ?
C29 C30 1.3899 . ?
C30 H30 0.9500 . ?
C30 C31 1.3897 . ?
C31 H31 0.9500 . ?
C31 C32 1.3896 . ?
C32 H32 0.9500 . ?
C32 C33 1.3908 . ?
C33 C34 1.4795 . ?
C34 H34 0.9500 . ?
C34 C35 1.3818 . ?
C35 C36 1.3895 . ?
C35 C40 1.3905 . ?
C36 H36 0.9500 . ?
C36 C37 1.3902 . ?
C37 H37 0.9500 . ?
C37 C38 1.3893 . ?
C38 H38 0.9500 . ?
C38 C39 1.3893 . ?
C39 H39 0.9500 . ?
C39 C40 1.3899 . ?
C1A C2A 1.530(10) . ?
C1A C4A 1.504(9) . ?
C1A C27A 1.718(14) . ?
C1A S1A 1.777(8) . ?
C2A N1A 1.416(8) . ?
C2A O1A 1.174(7) . ?
C3A C4A 1.519(10) . ?
C3A N1A 1.391(8) . ?
C3A O2A 1.212(7) . ?
C4A C34A 1.705(14) . ?
C4A S2A 1.821(9) . ?
C5A C6A 1.492(9) . ?
C5A C8A 1.319(9) . ?
C5A S1A 1.747(7) . ?
C6A N2A 1.404(8) . ?
C6A O3A 1.206(7) . ?
C7A C8A 1.514(10) . ?
C7A N2A 1.392(8) . ?
C7A O4A 1.190(8) . ?
C8A S2A 1.721(7) . ?
C9A C10A 1.382(9) . ?
C9A C14A 1.388(8) . ?
C9A N1A 1.459(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.374(10) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.357(10) . ?
C12A C13A 1.379(10) . ?
C12A N3A 1.453(10) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.372(9) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.511(9) . ?
C15A C26A 1.494(9) . ?
C15A N2A 1.498(8) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.546(9) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.518(11) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.503(9) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.573(11) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.472(10) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.506(9) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.467(9) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.487(9) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.541(10) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.509(9) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.499(11) . ?
C27A C40A 1.524(11) . ?
C28A C29A 1.390(11) . ?
C28A C33A 1.402(11) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.375(12) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.389(13) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.368(12) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.365(10) . ?
C33A C34A 1.529(12) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.523(11) . ?
C35A C36A 1.394(10) . ?
C35A C40A 1.398(10) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.393(11) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.370(12) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.382(11) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.383(10) . ?
N3A O5A 1.201(9) . ?
N3A O6A 1.241(9) . ?

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
C2 C1 S1 118.4 . . ?
C4 C1 C2 109.4 . . ?
C4 C1 S1 132.1 . . ?
O1 C2 C1 126.8 . . ?
O1 C2 N1 127.2 . . ?
N1 C2 C1 105.9 . . ?
O2 C3 C4 126.5 . . ?
O2 C3 N1 127.3 . . ?
N1 C3 C4 106.0 . . ?
C1 C4 C3 108.6 . . ?
C1 C4 S2 131.7 . . ?
C3 C4 S2 119.7 . . ?
C6 C5 S1 119.1 . . ?
C8 C5 C6 108.3 . . ?
C8 C5 S1 132.5 . . ?
O3 C6 C5 126.0 . . ?
O3 C6 N2 127.6 . . ?
N2 C6 C5 106.3 . . ?
O4 C7 C8 127.7 . . ?
O4 C7 N2 126.2 . . ?
N2 C7 C8 106.1 . . ?
C5 C8 C7 108.9 . . ?
C5 C8 S2 130.2 . . ?
C7 C8 S2 120.9 . . ?
C14 C9 C10 119.9 . . ?
N1 C9 C10 118.2 . . ?
N1 C9 C14 121.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 N3 113.8 . . ?
C13 C12 N3 125.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.1 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 H15 126.0 . . ?
C16 C15 C26 68.8 . . ?
C26 C15 H15 126.0 . . ?
N2 C15 H15 126.0 . . ?
N2 C15 C16 86.4 . . ?
N2 C15 C26 104.7 . . ?
C15 C16 H16C 112.5 . . ?
C15 C16 H16D 112.5 . . ?
H16C C16 H16D 110.0 . . ?
C17 C16 C15 96.3 . . ?
C17 C16 H16C 112.5 . . ?
C17 C16 H16D 112.5 . . ?
C16 C17 H17C 106.9 . . ?
C16 C17 H17D 106.9 . . ?
C16 C17 C18 121.6 . . ?
H17C C17 H17D 106.7 . . ?
C18 C17 H17C 106.9 . . ?
C18 C17 H17D 106.9 . . ?
C17 C18 H18C 111.3 . . ?
C17 C18 H18D 111.3 . . ?
C17 C18 C19 102.3 . . ?
H18C C18 H18D 109.2 . . ?
C19 C18 H18C 111.3 . . ?
C19 C18 H18D 111.3 . . ?
C18 C19 H19C 111.2 . . ?
C18 C19 H19D 111.2 . . ?
H19C C19 H19D 109.1 . . ?
C20 C19 C18 102.9 . . ?
C20 C19 H19C 111.2 . . ?
C20 C19 H19D 111.2 . . ?
C19 C20 H20C 110.5 . . ?
C19 C20 H20D 110.5 . . ?
C19 C20 C21 106.2 . . ?
H20C C20 H20D 108.7 . . ?
C21 C20 H20C 110.5 . . ?
C21 C20 H20D 110.5 . . ?
C20 C21 H21C 115.4 . . ?
C20 C21 H21D 115.4 . . ?
H21C C21 H21D 112.4 . . ?
C22 C21 C20 79.0 . . ?
C22 C21 H21C 115.4 . . ?
C22 C21 H21D 115.4 . . ?
C21 C22 H22C 110.8 . . ?
C21 C22 H22D 110.8 . . ?
C21 C22 C23 104.9 . . ?
H22C C22 H22D 108.8 . . ?
C23 C22 H22C 110.8 . . ?
C23 C22 H22D 110.8 . . ?
C22 C23 H23C 112.5 . . ?
C22 C23 H23D 112.5 . . ?
H23C C23 H23D 110.1 . . ?
C24 C23 C22 96.1 . . ?
C24 C23 H23C 112.5 . . ?
C24 C23 H23D 112.5 . . ?
C23 C24 H24C 115.5 . . ?
C23 C24 H24D 115.5 . . ?
H24C C24 H24D 112.5 . . ?
C25 C24 C23 78.5 . . ?
C25 C24 H24C 115.5 . . ?
C25 C24 H24D 115.5 . . ?
C24 C25 H25C 110.3 . . ?
C24 C25 H25D 110.3 . . ?
C24 C25 C26 107.1 . . ?
H25C C25 H25D 108.6 . . ?
C26 C25 H25C 110.3 . . ?
C26 C25 H25D 110.3 . . ?
C15 C26 H26C 110.4 . . ?
C15 C26 H26D 110.4 . . ?
C25 C26 C15 106.7 . . ?
C25 C26 H26C 110.4 . . ?
C25 C26 H26D 110.4 . . ?
H26C C26 H26D 108.6 . . ?
O5 N3 C12 110.3 . . ?
O5 N3 O6 117.8 . . ?
O6 N3 C12 131.7 . . ?
C2 N1 C3 110.1 . . ?
C9 N1 C2 131.4 . . ?
C9 N1 C3 118.3 . . ?
C6 N2 C7 110.3 . . ?
C15 N2 C6 105.2 . . ?
C15 N2 C7 141.2 . . ?
C1 S1 C5 96.2 . . ?
C4 S2 C8 96.7 . . ?
C28 C27 H27 118.0 . . ?
C28 C27 C40 124.0 . . ?
C40 C27 H27 118.0 . . ?
C29 C28 C27 127.3 . . ?
C33 C28 C27 112.7 . . ?
C33 C28 C29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.0 . . ?
C28 C33 C34 123.4 . . ?
C32 C33 C34 116.5 . . ?
C33 C34 H34 118.6 . . ?
C35 C34 C33 122.8 . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C36 121.8 . . ?
C34 C35 C40 118.2 . . ?
C36 C35 C40 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.9 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C27 118.6 . . ?
C39 C40 C27 121.3 . . ?
C39 C40 C35 120.0 . . ?
C2A C1A C27A 104.5(7) . . ?
C2A C1A S1A 109.9(5) . . ?
C4A C1A C2A 104.8(6) . . ?
C4A C1A C27A 108.3(7) . . ?
C4A C1A S1A 123.3(7) . . ?
S1A C1A C27A 104.6(5) . . ?
N1A C2A C1A 108.0(5) . . ?
O1A C2A C1A 124.9(6) . . ?
O1A C2A N1A 126.9(6) . . ?
N1A C3A C4A 108.1(5) . . ?
O2A C3A C4A 125.5(6) . . ?
O2A C3A N1A 126.2(6) . . ?
C1A C4A C3A 106.5(6) . . ?
C1A C4A C34A 108.4(7) . . ?
C1A C4A S2A 121.7(6) . . ?
C3A C4A C34A 105.2(6) . . ?
C3A C4A S2A 106.6(6) . . ?
S2A C4A C34A 107.3(5) . . ?
C6A C5A S1A 123.2(5) . . ?
C8A C5A C6A 110.3(6) . . ?
C8A C5A S1A 126.5(5) . . ?
N2A C6A C5A 105.1(5) . . ?
O3A C6A C5A 129.9(6) . . ?
O3A C6A N2A 125.0(6) . . ?
N2A C7A C8A 105.7(6) . . ?
O4A C7A C8A 126.3(6) . . ?
O4A C7A N2A 127.9(7) . . ?
C5A C8A C7A 107.9(6) . . ?
C5A C8A S2A 128.8(6) . . ?
C7A C8A S2A 123.2(5) . . ?
C10A C9A C14A 120.4(6) . . ?
C10A C9A N1A 120.1(5) . . ?
C14A C9A N1A 119.4(6) . . ?
C9A C10A H10A 120.2 . . ?
C9A C10A C11A 119.5(6) . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A C10A 119.1(7) . . ?
C12A C11A H11A 120.4 . . ?
C11A C12A C13A 122.8(6) . . ?
C11A C12A N3A 119.7(7) . . ?
C13A C12A N3A 117.4(7) . . ?
C12A C13A H13A 121.0 . . ?
C12A C13A C14A 118.1(6) . . ?
C14A C13A H13A 121.0 . . ?
C9A C14A H14A 120.0 . . ?
C13A C14A C9A 120.0(6) . . ?
C13A C14A H14A 120.0 . . ?
C16A C15A H15A 104.9 . . ?
C26A C15A H15A 104.9 . . ?
C26A C15A C16A 117.7(5) . . ?
C26A C15A N2A 110.5(5) . . ?
N2A C15A H15A 104.9 . . ?
N2A C15A C16A 112.5(5) . . ?
C15A C16A H16A 108.0 . . ?
C15A C16A H16B 108.0 . . ?
C15A C16A C17A 117.3(5) . . ?
H16A C16A H16B 107.2 . . ?
C17A C16A H16A 108.0 . . ?
C17A C16A H16B 108.0 . . ?
C16A C17A H17A 108.7 . . ?
C16A C17A H17B 108.7 . . ?
H17A C17A H17B 107.6 . . ?
C18A C17A C16A 114.4(6) . . ?
C18A C17A H17A 108.7 . . ?
C18A C17A H17B 108.7 . . ?
C17A C18A H18A 108.3 . . ?
C17A C18A H18B 108.3 . . ?
H18A C18A H18B 107.4 . . ?
C19A C18A C17A 115.8(6) . . ?
C19A C18A H18A 108.3 . . ?
C19A C18A H18B 108.3 . . ?
C18A C19A H19A 109.0 . . ?
C18A C19A H19B 109.0 . . ?
C18A C19A C20A 112.8(6) . . ?
H19A C19A H19B 107.8 . . ?
C20A C19A H19A 109.0 . . ?
C20A C19A H19B 109.0 . . ?
C19A C20A H20A 109.0 . . ?
C19A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C21A C20A C19A 113.0(6) . . ?
C21A C20A H20A 109.0 . . ?
C21A C20A H20B 109.0 . . ?
C20A C21A H21A 108.7 . . ?
C20A C21A H21B 108.7 . . ?
C20A C21A C22A 114.3(6) . . ?
H21A C21A H21B 107.6 . . ?
C22A C21A H21A 108.7 . . ?
C22A C21A H21B 108.7 . . ?
C21A C22A H22A 108.7 . . ?
C21A C22A H22B 108.7 . . ?
H22A C22A H22B 107.6 . . ?
C23A C22A C21A 114.3(6) . . ?
C23A C22A H22A 108.7 . . ?
C23A C22A H22B 108.7 . . ?
C22A C23A H23A 107.9 . . ?
C22A C23A H23B 107.9 . . ?
C22A C23A C24A 117.5(6) . . ?
H23A C23A H23B 107.2 . . ?
C24A C23A H23A 107.9 . . ?
C24A C23A H23B 107.9 . . ?
C23A C24A H24A 107.6 . . ?
C23A C24A H24B 107.6 . . ?
C23A C24A C25A 118.9(6) . . ?
H24A C24A H24B 107.0 . . ?
C25A C24A H24A 107.6 . . ?
C25A C24A H24B 107.6 . . ?
C24A C25A H25A 108.8 . . ?
C24A C25A H25B 108.8 . . ?
H25A C25A H25B 107.7 . . ?
C26A C25A C24A 114.0(6) . . ?
C26A C25A H25A 108.8 . . ?
C26A C25A H25B 108.8 . . ?
C15A C26A C25A 110.4(5) . . ?
C15A C26A H26A 109.6 . . ?
C15A C26A H26B 109.6 . . ?
C25A C26A H26A 109.6 . . ?
C25A C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
C1A C27A H27A 111.5 . . ?
C28A C27A C1A 106.6(6) . . ?
C28A C27A H27A 111.5 . . ?
C28A C27A C40A 108.3(7) . . ?
C40A C27A C1A 107.4(6) . . ?
C40A C27A H27A 111.5 . . ?
C29A C28A C27A 125.7(8) . . ?
C33A C28A C27A 113.7(7) . . ?
C33A C28A C29A 119.2(7) . . ?
C28A C29A H29A 120.4 . . ?
C30A C29A C28A 119.1(8) . . ?
C30A C29A H29A 120.4 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0(9) . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 119.0 . . ?
C32A C31A C30A 121.9(9) . . ?
C32A C31A H31A 119.0 . . ?
C31A C32A H32A 121.0 . . ?
C31A C32A C33A 118.0(9) . . ?
C33A C32A H32A 121.0 . . ?
C28A C33A C34A 112.2(7) . . ?
C32A C33A C28A 121.8(8) . . ?
C32A C33A C34A 124.2(7) . . ?
C4A C34A H34A 111.4 . . ?
C33A C34A C4A 107.1(7) . . ?
C33A C34A H34A 111.4 . . ?
C35A C34A C4A 107.9(6) . . ?
C35A C34A C33A 107.4(7) . . ?
C35A C34A H34A 111.4 . . ?
C36A C35A C34A 125.6(7) . . ?
C40A C35A C34A 113.0(7) . . ?
C40A C35A C36A 120.8(7) . . ?
C35A C36A H36A 120.9 . . ?
C37A C36A C35A 118.2(7) . . ?
C37A C36A H36A 120.9 . . ?
C36A C37A H37A 119.8 . . ?
C38A C37A C36A 120.5(8) . . ?
C38A C37A H37A 119.8 . . ?
C37A C38A H38A 119.1 . . ?
C37A C38A C39A 121.7(8) . . ?
C39A C38A H38A 119.1 . . ?
C38A C39A H39A 120.6 . . ?
C40A C39A C38A 118.7(7) . . ?
C40A C39A H39A 120.6 . . ?
C35A C40A C27A 112.8(6) . . ?
C39A C40A C27A 126.5(7) . . ?
C39A C40A C35A 120.1(7) . . ?
C2A N1A C9A 122.9(5) . . ?
C3A N1A C2A 112.0(5) . . ?
C3A N1A C9A 124.8(5) . . ?
C6A N2A C15A 124.5(5) . . ?
C7A N2A C6A 110.9(5) . . ?
C7A N2A C15A 124.6(5) . . ?
O5A N3A C12A 115.9(7) . . ?
O5A N3A O6A 125.4(7) . . ?
O6A N3A C12A 118.7(8) . . ?
C5A S1A C1A 98.8(3) . . ?
C8A S2A C4A 98.4(3) . . ?

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
C1 C2 N1 C3 -3.3 . . . . ?
C1 C2 N1 C9 171.2 . . . . ?
C1 C4 S2 C8 -6.5 . . . . ?
C2 C1 C4 C3 -0.4 . . . . ?
C2 C1 C4 S2 -179.5 . . . . ?
C2 C1 S1 C5 -175.4 . . . . ?
C3 C4 S2 C8 174.5 . . . . ?
C4 C1 C2 O1 178.2 . . . . ?
C4 C1 C2 N1 2.3 . . . . ?
C4 C1 S1 C5 3.4 . . . . ?
C4 C3 N1 C2 3.1 . . . . ?
C4 C3 N1 C9 -172.3 . . . . ?
C5 C6 N2 C7 -0.2 . . . . ?
C5 C6 N2 C15 164.0 . . . . ?
C5 C8 S2 C4 7.4 . . . . ?
C6 C5 C8 C7 -1.9 . . . . ?
C6 C5 C8 S2 176.1 . . . . ?
C6 C5 S1 C1 177.9 . . . . ?
C7 C8 S2 C4 -174.9 . . . . ?
C8 C5 C6 O3 -177.7 . . . . ?
C8 C5 C6 N2 1.3 . . . . ?
C8 C5 S1 C1 -2.3 . . . . ?
C8 C7 N2 C6 -0.9 . . . . ?
C8 C7 N2 C15 -156.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C9 N1 C2 -27.8 . . . . ?
C10 C9 N1 C3 146.4 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 N3 -174.7 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N3 O5 -154.7 . . . . ?
C11 C12 N3 O6 20.7 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C13 C12 N3 O5 30.9 . . . . ?
C13 C12 N3 O6 -153.7 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C9 N1 C2 145.5 . . . . ?
C14 C9 N1 C3 -40.3 . . . . ?
C15 C16 C17 C18 -33.7 . . . . ?
C16 C15 N2 C6 128.9 . . . . ?
C16 C15 N2 C7 -75.2 . . . . ?
C16 C17 C18 C19 -73.2 . . . . ?
C18 C19 C20 C21 -94.2 . . . . ?
C23 C24 C25 C26 166.3 . . . . ?
C24 C25 C26 C15 -33.4 . . . . ?
C26 C15 C16 C17 148.2 . . . . ?
C26 C15 N2 C6 -164.1 . . . . ?
C26 C15 N2 C7 -8.2 . . . . ?
N3 C12 C13 C14 174.0 . . . . ?
O1 C2 N1 C3 -179.2 . . . . ?
O1 C2 N1 C9 -4.6 . . . . ?
O2 C3 C4 C1 -177.5 . . . . ?
O2 C3 C4 S2 1.7 . . . . ?
O2 C3 N1 C2 179.0 . . . . ?
O2 C3 N1 C9 3.6 . . . . ?
O3 C6 N2 C7 178.9 . . . . ?
O3 C6 N2 C15 -17.0 . . . . ?
O4 C7 C8 C5 -178.2 . . . . ?
O4 C7 C8 S2 3.6 . . . . ?
O4 C7 N2 C6 179.1 . . . . ?
O4 C7 N2 C15 24.0 . . . . ?
N1 C3 C4 C1 -1.6 . . . . ?
N1 C3 C4 S2 177.6 . . . . ?
N1 C9 C10 C11 173.4 . . . . ?
N1 C9 C14 C13 -173.2 . . . . ?
N2 C7 C8 C5 1.8 . . . . ?
N2 C7 C8 S2 -176.4 . . . . ?
N2 C15 C16 C17 -104.5 . . . . ?
S1 C1 C2 O1 -2.8 . . . . ?
S1 C1 C2 N1 -178.6 . . . . ?
S1 C1 C4 C3 -179.3 . . . . ?
S1 C1 C4 S2 1.6 . . . . ?
S1 C5 C6 O3 2.1 . . . . ?
S1 C5 C6 N2 -178.8 . . . . ?
S1 C5 C8 C7 178.3 . . . . ?
S1 C5 C8 S2 -3.8 . . . . ?
C27 C28 C29 C30 -179.4 . . . . ?
C27 C28 C33 C32 179.5 . . . . ?
C27 C28 C33 C34 -4.0 . . . . ?
C28 C27 C40 C35 -5.6 . . . . ?
C28 C27 C40 C39 178.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C33 C34 C35 2.7 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C29 C28 C33 C34 176.5 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C31 C32 C33 C34 -176.8 . . . . ?
C32 C33 C34 C35 179.3 . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C33 C34 C35 C36 177.8 . . . . ?
C33 C34 C35 C40 -2.3 . . . . ?
C34 C35 C36 C37 179.8 . . . . ?
C34 C35 C40 C27 3.7 . . . . ?
C34 C35 C40 C39 -179.9 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C35 C40 C27 -176.5 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C27 176.4 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C40 C27 C28 C29 -175.0 . . . . ?
C40 C27 C28 C33 5.5 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C1A C2A N1A C3A 7.5(8) . . . . ?
C1A C2A N1A C9A -165.9(6) . . . . ?
C1A C4A C34A C33A -57.8(7) . . . . ?
C1A C4A C34A C35A 57.5(8) . . . . ?
C1A C4A S2A C8A -35.1(8) . . . . ?
C1A C27A C28A C29A 104.9(9) . . . . ?
C1A C27A C28A C33A -61.4(9) . . . . ?
C1A C27A C40A C35A 60.6(9) . . . . ?
C1A C27A C40A C39A -110.4(9) . . . . ?
C2A C1A C4A C3A -1.5(10) . . . . ?
C2A C1A C4A C34A 111.2(7) . . . . ?
C2A C1A C4A S2A -123.8(7) . . . . ?
C2A C1A C27A C28A -53.2(7) . . . . ?
C2A C1A C27A C40A -169.0(6) . . . . ?
C2A C1A S1A C5A 156.9(6) . . . . ?
C3A C4A C34A C33A 55.8(7) . . . . ?
C3A C4A C34A C35A 171.1(6) . . . . ?
C3A C4A S2A C8A -157.2(5) . . . . ?
C4A C1A C2A N1A -3.3(9) . . . . ?
C4A C1A C2A O1A -179.0(8) . . . . ?
C4A C1A C27A C28A 58.2(8) . . . . ?
C4A C1A C27A C40A -57.7(8) . . . . ?
C4A C1A S1A C5A 32.6(9) . . . . ?
C4A C3A N1A C2A -8.5(8) . . . . ?
C4A C3A N1A C9A 164.7(6) . . . . ?
C4A C34A C35A C36A 110.4(9) . . . . ?
C4A C34A C35A C40A -60.3(9) . . . . ?
C5A C6A N2A C7A 2.1(7) . . . . ?
C5A C6A N2A C15A -176.6(6) . . . . ?
C5A C8A S2A C4A 33.9(8) . . . . ?
C6A C5A C8A C7A 2.6(8) . . . . ?
C6A C5A C8A S2A -175.2(5) . . . . ?
C6A C5A S1A C1A 140.6(7) . . . . ?
C7A C8A S2A C4A -143.7(6) . . . . ?
C8A C5A C6A N2A -3.0(8) . . . . ?
C8A C5A C6A O3A 176.9(7) . . . . ?
C8A C5A S1A C1A -38.8(8) . . . . ?
C8A C7A N2A C6A -0.7(7) . . . . ?
C8A C7A N2A C15A 178.0(6) . . . . ?
C9A C10A C11A C12A 0.6(10) . . . . ?
C10A C9A C14A C13A -0.3(9) . . . . ?
C10A C9A N1A C2A -39.9(9) . . . . ?
C10A C9A N1A C3A 147.6(6) . . . . ?
C10A C11A C12A C13A -0.5(11) . . . . ?
C10A C11A C12A N3A -179.0(7) . . . . ?
C11A C12A C13A C14A 0.0(10) . . . . ?
C11A C12A N3A O5A 10.3(11) . . . . ?
C11A C12A N3A O6A -168.0(7) . . . . ?
C12A C13A C14A C9A 0.4(9) . . . . ?
C13A C12A N3A O5A -168.3(8) . . . . ?
C13A C12A N3A O6A 13.4(11) . . . . ?
C14A C9A C10A C11A -0.2(10) . . . . ?
C14A C9A N1A C2A 137.3(6) . . . . ?
C14A C9A N1A C3A -35.2(9) . . . . ?
C15A C16A C17A C18A -64.2(8) . . . . ?
C16A C15A C26A C25A -71.2(8) . . . . ?
C16A C15A N2A C6A 91.9(7) . . . . ?
C16A C15A N2A C7A -86.6(7) . . . . ?
C16A C17A C18A C19A -61.7(8) . . . . ?
C17A C18A C19A C20A 155.8(6) . . . . ?
C18A C19A C20A C21A -71.7(8) . . . . ?
C19A C20A C21A C22A -80.0(8) . . . . ?
C20A C21A C22A C23A 163.7(6) . . . . ?
C21A C22A C23A C24A -63.8(8) . . . . ?
C22A C23A C24A C25A -55.8(9) . . . . ?
C23A C24A C25A C26A 157.4(6) . . . . ?
C24A C25A C26A C15A -79.5(7) . . . . ?
C26A C15A C16A C17A 161.7(6) . . . . ?
C26A C15A N2A C6A -134.2(6) . . . . ?
C26A C15A N2A C7A 47.3(8) . . . . ?
C27A C1A C2A N1A 110.6(6) . . . . ?
C27A C1A C2A O1A -65.1(9) . . . . ?
C27A C1A C4A C3A -112.7(7) . . . . ?
C27A C1A C4A C34A 0.0(8) . . . . ?
C27A C1A C4A S2A 125.1(7) . . . . ?
C27A C1A S1A C5A -91.4(5) . . . . ?
C27A C28A C29A C30A -165.0(8) . . . . ?
C27A C28A C33A C32A 166.0(8) . . . . ?
C27A C28A C33A C34A 1.0(11) . . . . ?
C28A C27A C40A C35A -54.2(10) . . . . ?
C28A C27A C40A C39A 134.8(9) . . . . ?
C28A C29A C30A C31A -0.2(13) . . . . ?
C28A C33A C34A C4A 60.4(8) . . . . ?
C28A C33A C34A C35A -55.2(9) . . . . ?
C29A C28A C33A C32A -1.4(13) . . . . ?
C29A C28A C33A C34A -166.3(8) . . . . ?
C29A C30A C31A C32A 0.3(14) . . . . ?
C30A C31A C32A C33A -0.9(13) . . . . ?
C31A C32A C33A C28A 1.4(12) . . . . ?
C31A C32A C33A C34A 164.6(8) . . . . ?
C32A C33A C34A C4A -104.2(9) . . . . ?
C32A C33A C34A C35A 140.2(8) . . . . ?
C33A C28A C29A C30A 0.7(12) . . . . ?
C33A C34A C35A C36A -134.4(9) . . . . ?
C33A C34A C35A C40A 54.8(10) . . . . ?
C34A C4A S2A C8A 90.5(5) . . . . ?
C34A C35A C36A C37A -172.1(8) . . . . ?
C34A C35A C40A C27A -0.5(11) . . . . ?
C34A C35A C40A C39A 171.2(8) . . . . ?
C35A C36A C37A C38A 3.2(12) . . . . ?
C36A C35A C40A C27A -171.7(8) . . . . ?
C36A C35A C40A C39A -0.1(13) . . . . ?
C36A C37A C38A C39A -2.3(13) . . . . ?
C37A C38A C39A C40A 0.1(13) . . . . ?
C38A C39A C40A C27A 171.5(9) . . . . ?
C38A C39A C40A C35A 1.0(13) . . . . ?
C40A C27A C28A C29A -139.8(8) . . . . ?
C40A C27A C28A C33A 53.8(10) . . . . ?
C40A C35A C36A C37A -2.0(13) . . . . ?
N1A C3A C4A C1A 6.0(9) . . . . ?
N1A C3A C4A C34A -108.9(6) . . . . ?
N1A C3A C4A S2A 137.3(5) . . . . ?
N1A C9A C10A C11A 177.0(6) . . . . ?
N1A C9A C14A C13A -177.5(5) . . . . ?
N2A C7A C8A C5A -1.3(8) . . . . ?
N2A C7A C8A S2A 176.7(5) . . . . ?
N2A C15A C16A C17A -68.1(8) . . . . ?
N2A C15A C26A C25A 157.6(6) . . . . ?
N3A C12A C13A C14A 178.6(6) . . . . ?
O1A C2A N1A C3A -176.9(7) . . . . ?
O1A C2A N1A C9A 9.8(11) . . . . ?
O2A C3A C4A C1A -178.9(7) . . . . ?
O2A C3A C4A C34A 66.1(9) . . . . ?
O2A C3A C4A S2A -47.6(9) . . . . ?
O2A C3A N1A C2A 176.5(7) . . . . ?
O2A C3A N1A C9A -10.3(10) . . . . ?
O3A C6A N2A C7A -177.8(6) . . . . ?
O3A C6A N2A C15A 3.5(10) . . . . ?
O4A C7A C8A C5A 177.9(7) . . . . ?
O4A C7A C8A S2A -4.0(11) . . . . ?
O4A C7A N2A C6A -179.9(7) . . . . ?
O4A C7A N2A C15A -1.2(11) . . . . ?
S1A C1A C2A N1A -137.7(6) . . . . ?
S1A C1A C2A O1A 46.6(11) . . . . ?
S1A C1A C4A C3A 125.0(7) . . . . ?
S1A C1A C4A C34A -122.3(8) . . . . ?
S1A C1A C4A S2A 2.8(12) . . . . ?
S1A C1A C27A C28A -168.7(5) . . . . ?
S1A C1A C27A C40A 75.5(6) . . . . ?
S1A C5A C6A N2A 177.4(5) . . . . ?
S1A C5A C6A O3A -2.6(10) . . . . ?
S1A C5A C8A C7A -177.8(5) . . . . ?
S1A C5A C8A S2A 4.3(11) . . . . ?
S2A C4A C34A C33A 169.0(5) . . . . ?
S2A C4A C34A C35A -75.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_recryst_prod
_database_code_depnum_ccdc_archive 'CCDC 2006426'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
#data_19db29_dabnasolnretry_0s
_audit_creation_date             2020-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H37 N3 O6 S2'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0430(4)
_cell_length_b                   23.2930(12)
_cell_length_c                   36.5492(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.121(4)
_cell_angle_gamma                90
_cell_volume                     6847.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1958
_diffrn_reflns_av_unetI/netI     0.2024
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            80670
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.416
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5004
_reflns_number_total             12066
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         12066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      0.718
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C27(H27), C34(H34), C55(H55), C67(H67), C74(H74)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
  C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,
 H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C29(H29), C30(H30), C31(H31),
 C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C50(H50), C51(H51), C53(H53),
  C54(H54), C69(H69), C70(H70), C71(H71), C72(H72), C76(H76), C77(H77),
 C78(H78), C79(H79)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.2581(4) 0.44386(12) 0.30180(8) 0.0205(8) Uani 1 1 d . . . . .
C2 C 0.2593(4) 0.41272(14) 0.33863(8) 0.0240(8) Uani 1 1 d . . . . .
C3 C 0.0767(4) 0.48891(14) 0.34675(8) 0.0265(9) Uani 1 1 d . . . . .
C4 C 0.1314(4) 0.49383(12) 0.30695(8) 0.0219(8) Uani 1 1 d . . . . .
C5 C 0.1139(4) 0.42485(12) 0.23410(8) 0.0230(8) Uani 1 1 d . . . . .
C6 C 0.1384(5) 0.41459(14) 0.19396(9) 0.0317(9) Uani 1 1 d . . . . .
C7 C -0.0376(4) 0.49152(14) 0.20204(9) 0.0294(9) Uani 1 1 d . . . . .
C8 C 0.0080(4) 0.46827(13) 0.23906(8) 0.0239(8) Uani 1 1 d . . . . .
C9 C 0.1463(4) 0.43079(14) 0.40148(8) 0.0272(8) Uani 1 1 d . . . . .
C10 C 0.0872(4) 0.37819(15) 0.41281(9) 0.0391(10) Uani 1 1 d . . . . .
H10 H 0.059874 0.349397 0.395397 0.047 Uiso 1 1 calc R . . . .
C11 C 0.0680(5) 0.36774(15) 0.45006(9) 0.0435(10) Uani 1 1 d . . . . .
H11 H 0.024503 0.332191 0.458465 0.052 Uiso 1 1 calc R . . . .
C12 C 0.1129(5) 0.40967(16) 0.47427(9) 0.0397(10) Uani 1 1 d . . . . .
C13 C 0.1753(5) 0.46133(16) 0.46307(9) 0.0528(12) Uani 1 1 d . . . . .
H13 H 0.207651 0.489407 0.480547 0.063 Uiso 1 1 calc R . . . .
C14 C 0.1911(5) 0.47236(15) 0.42585(9) 0.0485(11) Uani 1 1 d . . . . .
H14 H 0.232356 0.508264 0.417534 0.058 Uiso 1 1 calc R . . . .
C15 C 0.0297(4) 0.46600(14) 0.13700(8) 0.0323(9) Uani 1 1 d . . . . .
H15 H -0.024506 0.504320 0.133806 0.039 Uiso 1 1 calc R . . . .
C16 C 0.1991(5) 0.47119(15) 0.12014(8) 0.0430(10) Uani 1 1 d . . . . .
H16A H 0.247416 0.432377 0.117172 0.052 Uiso 1 1 calc R . . . .
H16B H 0.272347 0.493184 0.136830 0.052 Uiso 1 1 calc R . . . .
C17 C 0.1938(5) 0.50117(16) 0.08278(9) 0.0493(11) Uani 1 1 d . . . . .
H17A H 0.302832 0.496293 0.070657 0.059 Uiso 1 1 calc R . . . .
H17B H 0.108858 0.482187 0.067307 0.059 Uiso 1 1 calc R . . . .
C18 C 0.1544(5) 0.56447(16) 0.08507(9) 0.0639(13) Uani 1 1 d . . . . .
H18A H 0.245684 0.584040 0.098319 0.077 Uiso 1 1 calc R . . . .
H18B H 0.051587 0.569509 0.099580 0.077 Uiso 1 1 calc R . . . .
C19 C 0.1310(6) 0.59327(17) 0.04822(10) 0.0689(13) Uani 1 1 d . . . . .
H19A H 0.231980 0.586873 0.033335 0.083 Uiso 1 1 calc R . . . .
H19B H 0.119559 0.635159 0.052074 0.083 Uiso 1 1 calc R . . . .
C20 C -0.0214(5) 0.57162(16) 0.02661(9) 0.0549(12) Uani 1 1 d . . . . .
H20A H -0.017392 0.587954 0.001617 0.066 Uiso 1 1 calc R . . . .
H20B H -0.013863 0.529353 0.024327 0.066 Uiso 1 1 calc R . . . .
C21 C -0.1881(5) 0.58683(15) 0.04373(9) 0.0537(12) Uani 1 1 d . . . . .
H21A H -0.223989 0.624708 0.034285 0.064 Uiso 1 1 calc R . . . .
H21B H -0.173043 0.590521 0.070514 0.064 Uiso 1 1 calc R . . . .
C22 C -0.3268(5) 0.54296(15) 0.03629(9) 0.0509(11) Uani 1 1 d . . . . .
H22A H -0.331161 0.535048 0.009688 0.061 Uiso 1 1 calc R . . . .
H22B H -0.434676 0.560087 0.043388 0.061 Uiso 1 1 calc R . . . .
C23 C -0.3045(5) 0.48551(14) 0.05693(8) 0.0484(11) Uani 1 1 d . . . . .
H23A H -0.390118 0.458099 0.048321 0.058 Uiso 1 1 calc R . . . .
H23B H -0.194280 0.469264 0.050771 0.058 Uiso 1 1 calc R . . . .
C24 C -0.3176(5) 0.49128(14) 0.09857(8) 0.0444(10) Uani 1 1 d . . . . .
H24A H -0.244902 0.523245 0.106528 0.053 Uiso 1 1 calc R . . . .
H24B H -0.433353 0.501889 0.104767 0.053 Uiso 1 1 calc R . . . .
C25 C -0.2711(4) 0.43821(13) 0.12018(9) 0.0384(9) Uani 1 1 d . . . . .
H25A H -0.337060 0.405420 0.110860 0.046 Uiso 1 1 calc R . . . .
H25B H -0.302476 0.444287 0.146073 0.046 Uiso 1 1 calc R . . . .
C26 C -0.0867(4) 0.42230(13) 0.11863(8) 0.0310(9) Uani 1 1 d . . . . .
H26A H -0.053811 0.418143 0.092676 0.037 Uiso 1 1 calc R . . . .
H26B H -0.071183 0.384530 0.130583 0.037 Uiso 1 1 calc R . . . .
C27 C 0.4346(4) 0.47054(12) 0.29427(7) 0.0218(8) Uani 1 1 d . . . . .
H27 H 0.521008 0.440131 0.290989 0.026 Uiso 1 1 calc R . . . .
C28 C 0.4744(4) 0.50939(12) 0.32666(8) 0.0218(8) Uani 1 1 d . . . . .
C29 C 0.6039(4) 0.50319(13) 0.35104(8) 0.0247(8) Uani 1 1 d . . . . .
H29 H 0.683904 0.473652 0.347746 0.030 Uiso 1 1 calc R . . . .
C30 C 0.6162(5) 0.54064(15) 0.38054(8) 0.0362(10) Uani 1 1 d . . . . .
H30 H 0.705875 0.537033 0.397343 0.043 Uiso 1 1 calc R . . . .
C31 C 0.4987(5) 0.58296(14) 0.38548(9) 0.0352(10) Uani 1 1 d . . . . .
H31 H 0.507073 0.607953 0.405938 0.042 Uiso 1 1 calc R . . . .
C32 C 0.3680(4) 0.58951(13) 0.36086(8) 0.0297(9) Uani 1 1 d . . . . .
H32 H 0.286584 0.618462 0.364532 0.036 Uiso 1 1 calc R . . . .
C33 C 0.3584(4) 0.55348(13) 0.33111(8) 0.0224(8) Uani 1 1 d . . . . .
C34 C 0.2241(4) 0.55286(12) 0.30222(8) 0.0225(8) Uani 1 1 d . . . . .
H34 H 0.146370 0.586080 0.304975 0.027 Uiso 1 1 calc R . . . .
C35 C 0.3027(4) 0.55167(12) 0.26480(8) 0.0216(8) Uani 1 1 d . . . . .
C36 C 0.2694(4) 0.58841(13) 0.23613(8) 0.0274(9) Uani 1 1 d . . . . .
H36 H 0.191166 0.618647 0.238895 0.033 Uiso 1 1 calc R . . . .
C37 C 0.3514(4) 0.58064(13) 0.20329(8) 0.0302(9) Uani 1 1 d . . . . .
H37 H 0.328140 0.605573 0.183355 0.036 Uiso 1 1 calc R . . . .
C38 C 0.4668(4) 0.53708(14) 0.19900(8) 0.0310(9) Uani 1 1 d . . . . .
H38 H 0.524836 0.532902 0.176548 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4972(4) 0.49944(13) 0.22784(8) 0.0257(8) Uani 1 1 d . . . . .
H39 H 0.573341 0.468597 0.224927 0.031 Uiso 1 1 calc R . . . .
C40 C 0.4165(4) 0.50722(13) 0.26049(8) 0.0228(8) Uani 1 1 d . . . . .
N1 N 0.1594(3) 0.44235(10) 0.36299(7) 0.0245(7) Uani 1 1 d . . . . .
N2 N 0.0403(3) 0.45636(10) 0.17673(6) 0.0280(7) Uani 1 1 d . . . . .
N3 N 0.0879(5) 0.40033(16) 0.51393(9) 0.0622(10) Uani 1 1 d . . . . .
O1 O 0.3389(3) 0.37015(9) 0.34562(5) 0.0338(6) Uani 1 1 d . . . . .
O2 O -0.0169(3) 0.52039(9) 0.36208(6) 0.0347(6) Uani 1 1 d . . . . .
O3 O 0.2184(3) 0.37738(9) 0.17980(6) 0.0448(7) Uani 1 1 d . . . . .
O4 O -0.1225(3) 0.53283(9) 0.19500(5) 0.0348(6) Uani 1 1 d . . . . .
O5 O -0.0097(4) 0.36282(13) 0.52292(7) 0.0764(10) Uani 1 1 d . . . . .
O6 O 0.1612(5) 0.43043(15) 0.53514(7) 0.1164(15) Uani 1 1 d . . . . .
S1 S 0.21794(11) 0.38697(3) 0.26779(2) 0.0281(2) Uani 1 1 d . . . . .
S2 S -0.06295(11) 0.49503(3) 0.28002(2) 0.0298(2) Uani 1 1 d . . . . .
C41 C 0.8673(4) 0.74178(12) 0.18645(8) 0.0211(8) Uani 1 1 d . . . . .
C42 C 0.9261(4) 0.75137(13) 0.14714(8) 0.0236(8) Uani 1 1 d . . . . .
C43 C 0.7460(4) 0.82733(14) 0.15913(8) 0.0249(8) Uani 1 1 d . . . . .
C44 C 0.7441(4) 0.79176(12) 0.19380(8) 0.0215(8) Uani 1 1 d . . . . .
C45 C 0.9918(4) 0.75940(13) 0.25533(8) 0.0235(8) Uani 1 1 d . . . . .
C46 C 1.0386(4) 0.73243(14) 0.29114(9) 0.0280(9) Uani 1 1 d . . . . .
C47 C 0.8682(4) 0.80924(14) 0.30252(9) 0.0287(9) Uani 1 1 d . . . . .
C48 C 0.8873(4) 0.80247(12) 0.26220(8) 0.0230(8) Uani 1 1 d . . . . .
C49 C 0.8653(4) 0.82065(14) 0.09643(8) 0.0262(8) Uani 1 1 d . . . . .
C50 C 0.8529(4) 0.78135(14) 0.06828(8) 0.0364(10) Uani 1 1 d . . . . .
H50 H 0.835216 0.741800 0.073283 0.044 Uiso 1 1 calc R . . . .
C51 C 0.8669(5) 0.80081(15) 0.03244(9) 0.0426(10) Uani 1 1 d . . . . .
H51 H 0.861886 0.774671 0.012517 0.051 Uiso 1 1 calc R . . . .
C52 C 0.8880(4) 0.85828(16) 0.02643(9) 0.0380(10) Uani 1 1 d . . . . .
C53 C 0.9005(4) 0.89795(14) 0.05408(9) 0.0398(10) Uani 1 1 d . . . . .
H53 H 0.915440 0.937599 0.048971 0.048 Uiso 1 1 calc R . . . .
C54 C 0.8905(4) 0.87792(14) 0.08982(8) 0.0354(9) Uani 1 1 d . . . . .
H54 H 0.901169 0.903949 0.109698 0.042 Uiso 1 1 calc R . . . .
C55 C 0.9922(4) 0.75973(13) 0.35774(8) 0.0289(9) Uani 1 1 d . . . . .
H55 H 0.957561 0.796588 0.369499 0.035 Uiso 1 1 calc R . . . .
C56 C 0.8774(4) 0.71232(13) 0.37280(9) 0.0375(10) Uani 1 1 d . . . . .
H56A H 0.867364 0.681401 0.354338 0.045 Uiso 1 1 calc R . . . .
H56B H 0.928742 0.695576 0.395005 0.045 Uiso 1 1 calc R . . . .
C57 C 0.7035(5) 0.73432(14) 0.38232(9) 0.0441(10) Uani 1 1 d . . . . .
H57A H 0.657744 0.755026 0.360894 0.053 Uiso 1 1 calc R . . . .
H57B H 0.630382 0.701007 0.387172 0.053 Uiso 1 1 calc R . . . .
C58 C 0.6997(5) 0.77423(14) 0.41542(9) 0.0455(10) Uani 1 1 d . . . . .
H58A H 0.780878 0.805529 0.411433 0.055 Uiso 1 1 calc R . . . .
H58B H 0.587948 0.791915 0.416914 0.055 Uiso 1 1 calc R . . . .
C59 C 0.7381(5) 0.74587(15) 0.45170(9) 0.0509(11) Uani 1 1 d . . . . .
H59A H 0.841798 0.723354 0.449167 0.061 Uiso 1 1 calc R . . . .
H59B H 0.647393 0.718645 0.457551 0.061 Uiso 1 1 calc R . . . .
C60 C 0.7584(5) 0.78786(16) 0.48384(10) 0.0612(12) Uani 1 1 d . . . . .
H60A H 0.657921 0.812256 0.485428 0.073 Uiso 1 1 calc R . . . .
H60B H 0.766918 0.765662 0.506866 0.073 Uiso 1 1 calc R . . . .
C61 C 0.9112(5) 0.82646(16) 0.48036(10) 0.0597(12) Uani 1 1 d . . . . .
H61A H 0.908649 0.845288 0.456078 0.072 Uiso 1 1 calc R . . . .
H61B H 0.904539 0.856991 0.499141 0.072 Uiso 1 1 calc R . . . .
C62 C 1.0769(5) 0.79523(15) 0.48465(9) 0.0475(11) Uani 1 1 d . . . . .
H62A H 1.063603 0.755155 0.476100 0.057 Uiso 1 1 calc R . . . .
H62B H 1.106683 0.793966 0.510933 0.057 Uiso 1 1 calc R . . . .
C63 C 1.2195(5) 0.82321(15) 0.46350(9) 0.0475(10) Uani 1 1 d . . . . .
H63A H 1.325544 0.805343 0.471268 0.057 Uiso 1 1 calc R . . . .
H63B H 1.224604 0.864425 0.470025 0.057 Uiso 1 1 calc R . . . .
C64 C 1.2034(4) 0.81785(13) 0.42187(8) 0.0390(10) Uani 1 1 d . . . . .
H64A H 1.095316 0.834376 0.414242 0.047 Uiso 1 1 calc R . . . .
H64B H 1.292235 0.840910 0.410287 0.047 Uiso 1 1 calc R . . . .
C65 C 1.2144(4) 0.75654(13) 0.40766(8) 0.0386(10) Uani 1 1 d . . . . .
H65A H 1.135333 0.732319 0.421513 0.046 Uiso 1 1 calc R . . . .
H65B H 1.327738 0.741692 0.412412 0.046 Uiso 1 1 calc R . . . .
C66 C 1.1765(4) 0.75078(13) 0.36683(8) 0.0350(9) Uani 1 1 d . . . . .
H66A H 1.210550 0.712089 0.358507 0.042 Uiso 1 1 calc R . . . .
H66B H 1.243320 0.779305 0.353196 0.042 Uiso 1 1 calc R . . . .
C67 C 0.7715(4) 0.68296(12) 0.18833(8) 0.0259(9) Uani 1 1 d . . . . .
H67 H 0.847362 0.649608 0.184151 0.031 Uiso 1 1 calc R . . . .
C68 C 0.6378(4) 0.68660(13) 0.15936(8) 0.0241(8) Uani 1 1 d . . . . .
C69 C 0.6273(4) 0.65362(13) 0.12818(9) 0.0346(9) Uani 1 1 d . . . . .
H69 H 0.702871 0.622945 0.124139 0.041 Uiso 1 1 calc R . . . .
C70 C 0.5041(5) 0.66608(15) 0.10278(9) 0.0431(10) Uani 1 1 d . . . . .
H70 H 0.497552 0.644310 0.080839 0.052 Uiso 1 1 calc R . . . .
C71 C 0.3911(4) 0.70941(15) 0.10880(9) 0.0393(10) Uani 1 1 d . . . . .
H71 H 0.306003 0.716782 0.091369 0.047 Uiso 1 1 calc R . . . .
C72 C 0.4018(4) 0.74253(13) 0.14055(8) 0.0292(9) Uani 1 1 d . . . . .
H72 H 0.324163 0.772457 0.144994 0.035 Uiso 1 1 calc R . . . .
C73 C 0.5267(4) 0.73109(13) 0.16533(8) 0.0227(8) Uani 1 1 d . . . . .
C74 C 0.5652(4) 0.76578(12) 0.19957(7) 0.0225(8) Uani 1 1 d . . . . .
H74 H 0.480239 0.796314 0.204002 0.027 Uiso 1 1 calc R . . . .
C75 C 0.5801(4) 0.72532(12) 0.23150(8) 0.0223(8) Uani 1 1 d . . . . .
C76 C 0.5024(4) 0.73093(13) 0.26497(9) 0.0274(9) Uani 1 1 d . . . . .
H76 H 0.428067 0.761895 0.269267 0.033 Uiso 1 1 calc R . . . .
C77 C 0.5340(4) 0.69071(14) 0.29240(9) 0.0328(9) Uani 1 1 d . . . . .
H77 H 0.478593 0.693650 0.315253 0.039 Uiso 1 1 calc R . . . .
C78 C 0.6449(4) 0.64690(14) 0.28645(9) 0.0330(9) Uani 1 1 d . . . . .
H78 H 0.666496 0.619953 0.305386 0.040 Uiso 1 1 calc R . . . .
C79 C 0.7261(4) 0.64149(13) 0.25300(9) 0.0307(9) Uani 1 1 d . . . . .
H79 H 0.803473 0.611312 0.249071 0.037 Uiso 1 1 calc R . . . .
C80 C 0.6922(4) 0.68070(13) 0.22566(8) 0.0228(8) Uani 1 1 d . . . . .
N4 N 0.8473(3) 0.80098(10) 0.13355(6) 0.0234(7) Uani 1 1 d . . . . .
N5 N 0.9677(3) 0.76657(10) 0.31808(6) 0.0256(7) Uani 1 1 d . . . . .
N6 N 0.8972(4) 0.87875(16) -0.01211(8) 0.0538(10) Uani 1 1 d . . . . .
O7 O 1.0177(3) 0.72097(9) 0.13018(5) 0.0332(6) Uani 1 1 d . . . . .
O8 O 0.6673(3) 0.87092(9) 0.15435(5) 0.0300(6) Uani 1 1 d . . . . .
O9 O 1.1212(3) 0.68957(9) 0.29574(5) 0.0337(6) Uani 1 1 d . . . . .
O10 O 0.7883(3) 0.84474(9) 0.31856(6) 0.0396(7) Uani 1 1 d . . . . .
O11 O 0.9089(4) 0.93057(12) -0.01720(7) 0.0884(11) Uani 1 1 d . . . . .
O12 O 0.8903(4) 0.84266(11) -0.03641(6) 0.0657(9) Uani 1 1 d . . . . .
S3 S 1.06074(11) 0.73578(3) 0.21326(2) 0.0285(2) Uani 1 1 d . . . . .
S4 S 0.78326(11) 0.84421(3) 0.23058(2) 0.0267(2) Uani 1 1 d . . . . .


_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
C1 C2 1.529(4) . ?
C1 C4 1.559(4) . ?
C1 C27 1.574(4) . ?
C1 S1 1.845(3) . ?
C2 N1 1.385(4) . ?
C2 O1 1.207(3) . ?
C3 C4 1.525(4) . ?
C3 N1 1.403(4) . ?
C3 O2 1.192(3) . ?
C4 C34 1.574(4) . ?
C4 S2 1.845(3) . ?
C5 C6 1.500(4) . ?
C5 C8 1.335(4) . ?
C5 S1 1.729(3) . ?
C6 N2 1.402(4) . ?
C6 O3 1.197(4) . ?
C7 C8 1.502(4) . ?
C7 N2 1.386(4) . ?
C7 O4 1.207(3) . ?
C8 S2 1.720(3) . ?
C9 C10 1.378(4) . ?
C9 C14 1.364(4) . ?
C9 N1 1.436(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(4) . ?
C12 C13 1.367(4) . ?
C12 N3 1.480(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.502(4) . ?
C15 C26 1.536(4) . ?
C15 N2 1.472(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.534(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.511(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.541(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.537(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.547(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.513(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.530(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.524(4) . ?
C27 C40 1.508(4) . ?
C28 C29 1.377(4) . ?
C28 C33 1.398(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 C34 1.509(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.508(4) . ?
C35 C36 1.379(4) . ?
C35 C40 1.391(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(4) . ?
N3 O5 1.220(4) . ?
N3 O6 1.199(4) . ?
C41 C42 1.530(4) . ?
C41 C44 1.553(4) . ?
C41 C67 1.574(4) . ?
C41 S3 1.842(3) . ?
C42 N4 1.408(4) . ?
C42 O7 1.196(3) . ?
C43 C44 1.514(4) . ?
C43 N4 1.385(4) . ?
C43 O8 1.209(3) . ?
C44 C74 1.575(4) . ?
C44 S4 1.843(3) . ?
C45 C46 1.499(4) . ?
C45 C48 1.334(4) . ?
C45 S3 1.725(3) . ?
C46 N5 1.389(4) . ?
C46 O9 1.211(3) . ?
C47 C48 1.490(4) . ?
C47 N5 1.397(4) . ?
C47 O10 1.201(3) . ?
C48 S4 1.725(3) . ?
C49 C50 1.381(4) . ?
C49 C54 1.371(4) . ?
C49 N4 1.439(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.367(4) . ?
C52 C53 1.373(4) . ?
C52 N6 1.489(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(4) . ?
C54 H54 0.9500 . ?
C55 H55 1.0000 . ?
C55 C56 1.542(4) . ?
C55 C66 1.533(4) . ?
C55 N5 1.471(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.530(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.526(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.513(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.537(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.528(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.526(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.530(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.532(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.522(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.528(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67 1.0000 . ?
C67 C68 1.510(4) . ?
C67 C80 1.508(4) . ?
C68 C69 1.377(4) . ?
C68 C73 1.386(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.376(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.396(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.377(4) . ?
C73 C74 1.521(4) . ?
C74 H74 1.0000 . ?
C74 C75 1.505(4) . ?
C75 C76 1.381(4) . ?
C75 C80 1.392(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.395(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.373(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.393(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.381(4) . ?
N6 O11 1.225(3) . ?
N6 O12 1.224(3) . ?

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
C2 C1 C4 104.5(2) . . ?
C2 C1 C27 109.7(2) . . ?
C2 C1 S1 104.67(19) . . ?
C4 C1 C27 108.4(2) . . ?
C4 C1 S1 120.3(2) . . ?
C27 C1 S1 108.8(2) . . ?
N1 C2 C1 109.1(3) . . ?
O1 C2 C1 125.3(3) . . ?
O1 C2 N1 125.5(3) . . ?
N1 C3 C4 108.9(3) . . ?
O2 C3 C4 125.9(3) . . ?
O2 C3 N1 125.2(3) . . ?
C1 C4 C34 109.2(3) . . ?
C1 C4 S2 120.0(2) . . ?
C3 C4 C1 104.4(2) . . ?
C3 C4 C34 107.9(2) . . ?
C3 C4 S2 105.3(2) . . ?
C34 C4 S2 109.22(19) . . ?
C6 C5 S1 123.4(3) . . ?
C8 C5 C6 109.8(3) . . ?
C8 C5 S1 126.7(2) . . ?
N2 C6 C5 104.7(3) . . ?
O3 C6 C5 127.6(3) . . ?
O3 C6 N2 127.6(3) . . ?
N2 C7 C8 106.2(3) . . ?
O4 C7 C8 128.0(3) . . ?
O4 C7 N2 125.8(3) . . ?
C5 C8 C7 107.8(3) . . ?
C5 C8 S2 127.3(2) . . ?
C7 C8 S2 124.9(2) . . ?
C10 C9 N1 119.1(3) . . ?
C14 C9 C10 121.7(3) . . ?
C14 C9 N1 119.1(3) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C13 122.2(3) . . ?
C11 C12 N3 119.5(3) . . ?
C13 C12 N3 118.2(3) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 118.9(3) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 H15 106.0 . . ?
C16 C15 C26 115.2(3) . . ?
C26 C15 H15 106.0 . . ?
N2 C15 H15 106.0 . . ?
N2 C15 C16 111.5(3) . . ?
N2 C15 C26 111.4(3) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.2(3) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.6(3) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C19 114.1(3) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C18 C19 C20 114.0(3) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.4(3) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C20 C21 C22 114.3(3) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 C23 113.9(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.6(3) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 115.4(3) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C24 C25 C26 114.6(3) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C15 C26 H26A 108.7 . . ?
C15 C26 H26B 108.7 . . ?
C25 C26 C15 114.4(3) . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C1 C27 H27 111.6 . . ?
C28 C27 C1 106.7(2) . . ?
C28 C27 H27 111.6 . . ?
C40 C27 C1 106.3(2) . . ?
C40 C27 H27 111.6 . . ?
C40 C27 C28 108.6(2) . . ?
C29 C28 C27 126.7(3) . . ?
C29 C28 C33 120.4(3) . . ?
C33 C28 C27 112.8(3) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(3) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 H32 120.5 . . ?
C28 C33 C34 112.9(3) . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 C34 126.7(3) . . ?
C4 C34 H34 111.6 . . ?
C33 C34 C4 105.7(2) . . ?
C33 C34 H34 111.6 . . ?
C35 C34 C4 106.4(2) . . ?
C35 C34 C33 109.5(3) . . ?
C35 C34 H34 111.6 . . ?
C36 C35 C34 126.6(3) . . ?
C36 C35 C40 120.2(3) . . ?
C40 C35 C34 113.2(3) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.1(3) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C27 113.0(3) . . ?
C39 C40 C27 126.3(3) . . ?
C39 C40 C35 120.6(3) . . ?
C2 N1 C3 112.9(3) . . ?
C2 N1 C9 125.5(3) . . ?
C3 N1 C9 121.6(3) . . ?
C6 N2 C15 125.5(3) . . ?
C7 N2 C6 111.4(3) . . ?
C7 N2 C15 122.9(3) . . ?
O5 N3 C12 117.3(4) . . ?
O6 N3 C12 118.7(4) . . ?
O6 N3 O5 124.1(4) . . ?
C5 S1 C1 101.36(14) . . ?
C8 S2 C4 100.17(15) . . ?
C42 C41 C44 104.6(2) . . ?
C42 C41 C67 108.7(2) . . ?
C42 C41 S3 104.4(2) . . ?
C44 C41 C67 109.4(2) . . ?
C44 C41 S3 120.2(2) . . ?
C67 C41 S3 108.9(2) . . ?
N4 C42 C41 108.1(3) . . ?
O7 C42 C41 126.3(3) . . ?
O7 C42 N4 125.5(3) . . ?
N4 C43 C44 109.2(3) . . ?
O8 C43 C44 125.1(3) . . ?
O8 C43 N4 125.7(3) . . ?
C41 C44 C74 108.6(2) . . ?
C41 C44 S4 121.0(2) . . ?
C43 C44 C41 105.0(2) . . ?
C43 C44 C74 109.5(2) . . ?
C43 C44 S4 104.22(19) . . ?
C74 C44 S4 108.2(2) . . ?
C46 C45 S3 124.3(2) . . ?
C48 C45 C46 107.9(3) . . ?
C48 C45 S3 127.7(2) . . ?
N5 C46 C45 106.0(3) . . ?
O9 C46 C45 127.1(3) . . ?
O9 C46 N5 126.8(3) . . ?
N5 C47 C48 105.5(3) . . ?
O10 C47 C48 127.7(3) . . ?
O10 C47 N5 126.7(3) . . ?
C45 C48 C47 109.4(3) . . ?
C45 C48 S4 127.1(2) . . ?
C47 C48 S4 123.5(3) . . ?
C50 C49 N4 119.0(3) . . ?
C54 C49 C50 121.6(3) . . ?
C54 C49 N4 119.4(3) . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.7(3) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 120.6 . . ?
C52 C51 C50 118.7(3) . . ?
C52 C51 H51 120.6 . . ?
C51 C52 C53 123.3(3) . . ?
C51 C52 N6 118.2(3) . . ?
C53 C52 N6 118.5(3) . . ?
C52 C53 H53 121.2 . . ?
C52 C53 C54 117.5(3) . . ?
C54 C53 H53 121.2 . . ?
C49 C54 C53 120.1(3) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 H55 107.1 . . ?
C66 C55 H55 107.1 . . ?
C66 C55 C56 113.9(3) . . ?
N5 C55 H55 107.1 . . ?
N5 C55 C56 110.5(3) . . ?
N5 C55 C66 110.9(3) . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 C55 112.9(3) . . ?
C57 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C56 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 C56 113.9(3) . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
C57 C58 H58A 108.5 . . ?
C57 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C59 C58 C57 115.1(3) . . ?
C59 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
C58 C59 H59A 108.7 . . ?
C58 C59 H59B 108.7 . . ?
C58 C59 C60 114.4(3) . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C61 C60 C59 113.3(3) . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C60 C61 H61A 108.7 . . ?
C60 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 C60 114.4(3) . . ?
C62 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
C61 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
C61 C62 C63 113.6(3) . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
C62 C63 H63A 108.8 . . ?
C62 C63 H63B 108.8 . . ?
C62 C63 C64 113.9(3) . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C63 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C65 C64 C63 114.2(3) . . ?
C65 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
C64 C65 H65A 108.8 . . ?
C64 C65 H65B 108.8 . . ?
C64 C65 C66 113.8(3) . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
C55 C66 H66A 109.0 . . ?
C55 C66 H66B 109.0 . . ?
C65 C66 C55 113.0(3) . . ?
C65 C66 H66A 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C41 C67 H67 111.7 . . ?
C68 C67 C41 105.6(2) . . ?
C68 C67 H67 111.7 . . ?
C80 C67 C41 106.1(2) . . ?
C80 C67 H67 111.7 . . ?
C80 C67 C68 109.6(3) . . ?
C69 C68 C67 126.3(3) . . ?
C69 C68 C73 120.6(3) . . ?
C73 C68 C67 113.0(3) . . ?
C68 C69 H69 120.7 . . ?
C68 C69 C70 118.7(3) . . ?
C70 C69 H69 120.7 . . ?
C69 C70 H70 119.4 . . ?
C71 C70 C69 121.1(3) . . ?
C71 C70 H70 119.4 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 119.9(3) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.6 . . ?
C73 C72 C71 118.9(3) . . ?
C73 C72 H72 120.6 . . ?
C68 C73 C74 113.4(3) . . ?
C72 C73 C68 120.7(3) . . ?
C72 C73 C74 125.8(3) . . ?
C44 C74 H74 111.9 . . ?
C73 C74 C44 106.2(2) . . ?
C73 C74 H74 111.9 . . ?
C75 C74 C44 105.9(2) . . ?
C75 C74 C73 108.7(2) . . ?
C75 C74 H74 111.9 . . ?
C76 C75 C74 126.3(3) . . ?
C76 C75 C80 120.1(3) . . ?
C80 C75 C74 113.5(3) . . ?
C75 C76 H76 120.3 . . ?
C75 C76 C77 119.4(3) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.2(3) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.8(3) . . ?
C79 C78 H78 119.6 . . ?
C78 C79 H79 120.6 . . ?
C80 C79 C78 118.9(3) . . ?
C80 C79 H79 120.6 . . ?
C75 C80 C67 112.8(3) . . ?
C79 C80 C67 126.5(3) . . ?
C79 C80 C75 120.6(3) . . ?
C42 N4 C49 123.2(3) . . ?
C43 N4 C42 113.0(3) . . ?
C43 N4 C49 123.7(3) . . ?
C46 N5 C47 110.8(3) . . ?
C46 N5 C55 125.6(3) . . ?
C47 N5 C55 123.6(3) . . ?
O11 N6 C52 117.6(3) . . ?
O12 N6 C52 117.7(3) . . ?
O12 N6 O11 124.7(3) . . ?
C45 S3 C41 100.22(15) . . ?
C48 S4 C44 101.36(14) . . ?

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
C1 C2 N1 C3 4.6(4) . . . . ?
C1 C2 N1 C9 -171.4(3) . . . . ?
C1 C4 C34 C33 -59.3(3) . . . . ?
C1 C4 C34 C35 57.1(3) . . . . ?
C1 C4 S2 C8 -36.8(3) . . . . ?
C1 C27 C28 C29 117.5(3) . . . . ?
C1 C27 C28 C33 -59.8(3) . . . . ?
C1 C27 C40 C35 60.9(3) . . . . ?
C1 C27 C40 C39 -117.9(3) . . . . ?
C2 C1 C4 C3 2.6(3) . . . . ?
C2 C1 C4 C34 117.8(2) . . . . ?
C2 C1 C4 S2 -115.1(2) . . . . ?
C2 C1 C27 C28 -56.3(3) . . . . ?
C2 C1 C27 C40 -172.1(2) . . . . ?
C2 C1 S1 C5 150.0(2) . . . . ?
C3 C4 C34 C33 53.7(3) . . . . ?
C3 C4 C34 C35 170.1(3) . . . . ?
C3 C4 S2 C8 -154.0(2) . . . . ?
C4 C1 C2 N1 -4.3(3) . . . . ?
C4 C1 C2 O1 177.8(3) . . . . ?
C4 C1 C27 C28 57.3(3) . . . . ?
C4 C1 C27 C40 -58.6(3) . . . . ?
C4 C1 S1 C5 33.0(3) . . . . ?
C4 C3 N1 C2 -2.8(4) . . . . ?
C4 C3 N1 C9 173.3(3) . . . . ?
C4 C34 C35 C36 118.3(3) . . . . ?
C4 C34 C35 C40 -60.3(3) . . . . ?
C5 C6 N2 C7 1.4(4) . . . . ?
C5 C6 N2 C15 176.5(3) . . . . ?
C5 C8 S2 C4 41.6(3) . . . . ?
C6 C5 C8 C7 -2.9(4) . . . . ?
C6 C5 C8 S2 178.4(2) . . . . ?
C6 C5 S1 C1 141.7(3) . . . . ?
C7 C8 S2 C4 -136.9(3) . . . . ?
C8 C5 C6 N2 1.1(4) . . . . ?
C8 C5 C6 O3 -176.0(4) . . . . ?
C8 C5 S1 C1 -35.2(3) . . . . ?
C8 C7 N2 C6 -3.1(4) . . . . ?
C8 C7 N2 C15 -178.3(3) . . . . ?
C9 C10 C11 C12 -1.8(5) . . . . ?
C10 C9 C14 C13 -0.5(6) . . . . ?
C10 C9 N1 C2 -62.2(4) . . . . ?
C10 C9 N1 C3 122.1(3) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C10 C11 C12 N3 177.8(3) . . . . ?
C11 C12 C13 C14 1.3(6) . . . . ?
C11 C12 N3 O5 -18.7(6) . . . . ?
C11 C12 N3 O6 162.8(4) . . . . ?
C12 C13 C14 C9 -1.1(6) . . . . ?
C13 C12 N3 O5 159.0(4) . . . . ?
C13 C12 N3 O6 -19.5(6) . . . . ?
C14 C9 C10 C11 1.9(5) . . . . ?
C14 C9 N1 C2 118.4(4) . . . . ?
C14 C9 N1 C3 -57.2(4) . . . . ?
C15 C16 C17 C18 70.3(4) . . . . ?
C16 C15 C26 C25 -148.2(3) . . . . ?
C16 C15 N2 C6 -50.4(4) . . . . ?
C16 C15 N2 C7 124.2(3) . . . . ?
C16 C17 C18 C19 -173.9(3) . . . . ?
C17 C18 C19 C20 65.4(5) . . . . ?
C18 C19 C20 C21 67.2(4) . . . . ?
C19 C20 C21 C22 -149.4(3) . . . . ?
C20 C21 C22 C23 71.1(4) . . . . ?
C21 C22 C23 C24 65.7(4) . . . . ?
C22 C23 C24 C25 -171.2(3) . . . . ?
C23 C24 C25 C26 68.1(4) . . . . ?
C24 C25 C26 C15 66.1(4) . . . . ?
C26 C15 C16 C17 71.6(4) . . . . ?
C26 C15 N2 C6 79.9(4) . . . . ?
C26 C15 N2 C7 -105.6(3) . . . . ?
C27 C1 C2 N1 111.8(3) . . . . ?
C27 C1 C2 O1 -66.1(4) . . . . ?
C27 C1 C4 C3 -114.4(3) . . . . ?
C27 C1 C4 C34 0.8(3) . . . . ?
C27 C1 C4 S2 128.0(2) . . . . ?
C27 C1 S1 C5 -92.8(2) . . . . ?
C27 C28 C29 C30 -176.0(3) . . . . ?
C27 C28 C33 C32 174.5(3) . . . . ?
C27 C28 C33 C34 -1.4(4) . . . . ?
C28 C27 C40 C35 -53.6(4) . . . . ?
C28 C27 C40 C39 127.6(3) . . . . ?
C28 C29 C30 C31 0.8(5) . . . . ?
C28 C33 C34 C4 61.9(3) . . . . ?
C28 C33 C34 C35 -52.4(3) . . . . ?
C29 C28 C33 C32 -3.0(5) . . . . ?
C29 C28 C33 C34 -179.0(3) . . . . ?
C29 C30 C31 C32 -1.0(5) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C31 C32 C33 C28 2.7(4) . . . . ?
C31 C32 C33 C34 178.1(3) . . . . ?
C32 C33 C34 C4 -113.7(3) . . . . ?
C32 C33 C34 C35 132.0(3) . . . . ?
C33 C28 C29 C30 1.2(4) . . . . ?
C33 C34 C35 C36 -127.9(3) . . . . ?
C33 C34 C35 C40 53.5(3) . . . . ?
C34 C4 S2 C8 90.3(2) . . . . ?
C34 C35 C36 C37 -179.0(3) . . . . ?
C34 C35 C40 C27 0.1(4) . . . . ?
C34 C35 C40 C39 178.9(3) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C36 C35 C40 C27 -178.7(3) . . . . ?
C36 C35 C40 C39 0.2(5) . . . . ?
C36 C37 C38 C39 1.9(5) . . . . ?
C37 C38 C39 C40 -2.2(5) . . . . ?
C38 C39 C40 C27 179.8(3) . . . . ?
C38 C39 C40 C35 1.1(5) . . . . ?
C40 C27 C28 C29 -128.2(3) . . . . ?
C40 C27 C28 C33 54.5(3) . . . . ?
C40 C35 C36 C37 -0.5(5) . . . . ?
N1 C3 C4 C1 -0.1(3) . . . . ?
N1 C3 C4 C34 -116.2(3) . . . . ?
N1 C3 C4 S2 127.2(2) . . . . ?
N1 C9 C10 C11 -177.4(3) . . . . ?
N1 C9 C14 C13 178.9(3) . . . . ?
N2 C7 C8 C5 3.7(4) . . . . ?
N2 C7 C8 S2 -177.6(2) . . . . ?
N2 C15 C16 C17 -160.2(3) . . . . ?
N2 C15 C26 C25 83.5(3) . . . . ?
N3 C12 C13 C14 -176.4(4) . . . . ?
O1 C2 N1 C3 -177.5(3) . . . . ?
O1 C2 N1 C9 6.5(5) . . . . ?
O2 C3 C4 C1 177.8(3) . . . . ?
O2 C3 C4 C34 61.6(4) . . . . ?
O2 C3 C4 S2 -55.0(4) . . . . ?
O2 C3 N1 C2 179.3(3) . . . . ?
O2 C3 N1 C9 -4.5(5) . . . . ?
O3 C6 N2 C7 178.5(4) . . . . ?
O3 C6 N2 C15 -6.4(6) . . . . ?
O4 C7 C8 C5 -175.3(3) . . . . ?
O4 C7 C8 S2 3.4(5) . . . . ?
O4 C7 N2 C6 176.0(3) . . . . ?
O4 C7 N2 C15 0.7(5) . . . . ?
S1 C1 C2 N1 -131.6(2) . . . . ?
S1 C1 C2 O1 50.5(4) . . . . ?
S1 C1 C4 C3 119.6(2) . . . . ?
S1 C1 C4 C34 -125.2(2) . . . . ?
S1 C1 C4 S2 2.0(3) . . . . ?
S1 C1 C27 C28 -170.30(19) . . . . ?
S1 C1 C27 C40 73.9(2) . . . . ?
S1 C5 C6 N2 -176.3(2) . . . . ?
S1 C5 C6 O3 6.7(5) . . . . ?
S1 C5 C8 C7 174.3(2) . . . . ?
S1 C5 C8 S2 -4.4(5) . . . . ?
S2 C4 C34 C33 167.7(2) . . . . ?
S2 C4 C34 C35 -75.9(3) . . . . ?
C41 C42 N4 C43 1.8(3) . . . . ?
C41 C42 N4 C49 -175.7(3) . . . . ?
C41 C44 C74 C73 -56.7(3) . . . . ?
C41 C44 C74 C75 58.8(3) . . . . ?
C41 C44 S4 C48 -31.5(3) . . . . ?
C41 C67 C68 C69 114.3(3) . . . . ?
C41 C67 C68 C73 -60.8(3) . . . . ?
C41 C67 C80 C75 60.7(3) . . . . ?
C41 C67 C80 C79 -116.6(3) . . . . ?
C42 C41 C44 C43 -2.1(3) . . . . ?
C42 C41 C44 C74 114.9(3) . . . . ?
C42 C41 C44 S4 -119.3(2) . . . . ?
C42 C41 C67 C68 -54.3(3) . . . . ?
C42 C41 C67 C80 -170.6(3) . . . . ?
C42 C41 S3 C45 152.6(2) . . . . ?
C43 C44 C74 C73 57.4(3) . . . . ?
C43 C44 C74 C75 172.8(2) . . . . ?
C43 C44 S4 C48 -149.0(2) . . . . ?
C44 C41 C42 N4 0.3(3) . . . . ?
C44 C41 C42 O7 -176.9(3) . . . . ?
C44 C41 C67 C68 59.3(3) . . . . ?
C44 C41 C67 C80 -57.0(3) . . . . ?
C44 C41 S3 C45 35.9(3) . . . . ?
C44 C43 N4 C42 -3.3(3) . . . . ?
C44 C43 N4 C49 174.2(3) . . . . ?
C44 C74 C75 C76 115.7(3) . . . . ?
C44 C74 C75 C80 -60.5(3) . . . . ?
C45 C46 N5 C47 5.6(3) . . . . ?
C45 C46 N5 C55 -174.4(3) . . . . ?
C45 C48 S4 C44 34.1(3) . . . . ?
C46 C45 C48 C47 4.0(4) . . . . ?
C46 C45 C48 S4 -174.7(2) . . . . ?
C46 C45 S3 C41 138.2(3) . . . . ?
C47 C48 S4 C44 -144.4(3) . . . . ?
C48 C45 C46 N5 -5.9(4) . . . . ?
C48 C45 C46 O9 174.1(3) . . . . ?
C48 C45 S3 C41 -39.8(3) . . . . ?
C48 C47 N5 C46 -3.2(4) . . . . ?
C48 C47 N5 C55 176.7(3) . . . . ?
C49 C50 C51 C52 -1.7(5) . . . . ?
C50 C49 C54 C53 1.5(5) . . . . ?
C50 C49 N4 C42 45.3(4) . . . . ?
C50 C49 N4 C43 -131.9(3) . . . . ?
C50 C51 C52 C53 1.8(6) . . . . ?
C50 C51 C52 N6 -178.0(3) . . . . ?
C51 C52 C53 C54 -0.2(6) . . . . ?
C51 C52 N6 O11 176.9(4) . . . . ?
C51 C52 N6 O12 -2.1(5) . . . . ?
C52 C53 C54 C49 -1.4(5) . . . . ?
C53 C52 N6 O11 -2.9(5) . . . . ?
C53 C52 N6 O12 178.1(3) . . . . ?
C54 C49 C50 C51 0.1(5) . . . . ?
C54 C49 N4 C42 -136.1(3) . . . . ?
C54 C49 N4 C43 46.6(4) . . . . ?
C55 C56 C57 C58 -69.3(4) . . . . ?
C56 C55 C66 C65 -67.3(3) . . . . ?
C56 C55 N5 C46 -81.4(4) . . . . ?
C56 C55 N5 C47 98.7(3) . . . . ?
C56 C57 C58 C59 -68.5(4) . . . . ?
C57 C58 C59 C60 171.6(3) . . . . ?
C58 C59 C60 C61 -66.7(4) . . . . ?
C59 C60 C61 C62 -69.2(4) . . . . ?
C60 C61 C62 C63 151.2(3) . . . . ?
C61 C62 C63 C64 -69.2(4) . . . . ?
C62 C63 C64 C65 -65.2(4) . . . . ?
C63 C64 C65 C66 172.7(3) . . . . ?
C64 C65 C66 C55 -71.4(4) . . . . ?
C66 C55 C56 C57 149.1(3) . . . . ?
C66 C55 N5 C46 45.8(4) . . . . ?
C66 C55 N5 C47 -134.1(3) . . . . ?
C67 C41 C42 N4 117.1(3) . . . . ?
C67 C41 C42 O7 -60.1(4) . . . . ?
C67 C41 C44 C43 -118.4(3) . . . . ?
C67 C41 C44 C74 -1.4(3) . . . . ?
C67 C41 C44 S4 124.4(2) . . . . ?
C67 C41 S3 C45 -91.4(2) . . . . ?
C67 C68 C69 C70 -174.3(3) . . . . ?
C67 C68 C73 C72 176.6(3) . . . . ?
C67 C68 C73 C74 0.0(4) . . . . ?
C68 C67 C80 C75 -52.9(3) . . . . ?
C68 C67 C80 C79 129.8(3) . . . . ?
C68 C69 C70 C71 -1.8(5) . . . . ?
C68 C73 C74 C44 60.6(3) . . . . ?
C68 C73 C74 C75 -52.9(3) . . . . ?
C69 C68 C73 C72 1.2(5) . . . . ?
C69 C68 C73 C74 -175.4(3) . . . . ?
C69 C70 C71 C72 1.4(5) . . . . ?
C70 C71 C72 C73 0.2(5) . . . . ?
C71 C72 C73 C68 -1.5(5) . . . . ?
C71 C72 C73 C74 174.7(3) . . . . ?
C72 C73 C74 C44 -115.9(3) . . . . ?
C72 C73 C74 C75 130.6(3) . . . . ?
C73 C68 C69 C70 0.4(5) . . . . ?
C73 C74 C75 C76 -130.6(3) . . . . ?
C73 C74 C75 C80 53.2(3) . . . . ?
C74 C44 S4 C48 94.6(2) . . . . ?
C74 C75 C76 C77 -177.6(3) . . . . ?
C74 C75 C80 C67 -0.6(4) . . . . ?
C74 C75 C80 C79 176.9(3) . . . . ?
C75 C76 C77 C78 1.8(5) . . . . ?
C76 C75 C80 C67 -177.1(3) . . . . ?
C76 C75 C80 C79 0.4(5) . . . . ?
C76 C77 C78 C79 -0.7(5) . . . . ?
C77 C78 C79 C80 -0.6(5) . . . . ?
C78 C79 C80 C67 177.8(3) . . . . ?
C78 C79 C80 C75 0.7(5) . . . . ?
C80 C67 C68 C69 -131.8(3) . . . . ?
C80 C67 C68 C73 53.1(3) . . . . ?
C80 C75 C76 C77 -1.6(5) . . . . ?
N4 C43 C44 C41 3.3(3) . . . . ?
N4 C43 C44 C74 -113.1(3) . . . . ?
N4 C43 C44 S4 131.4(2) . . . . ?
N4 C49 C50 C51 178.7(3) . . . . ?
N4 C49 C54 C53 -177.1(3) . . . . ?
N5 C47 C48 C45 -0.7(4) . . . . ?
N5 C47 C48 S4 178.0(2) . . . . ?
N5 C55 C56 C57 -85.4(3) . . . . ?
N5 C55 C66 C65 167.4(2) . . . . ?
N6 C52 C53 C54 179.6(3) . . . . ?
O7 C42 N4 C43 179.1(3) . . . . ?
O7 C42 N4 C49 1.5(5) . . . . ?
O8 C43 C44 C41 -178.7(3) . . . . ?
O8 C43 C44 C74 64.9(4) . . . . ?
O8 C43 C44 S4 -50.6(4) . . . . ?
O8 C43 N4 C42 178.7(3) . . . . ?
O8 C43 N4 C49 -3.8(5) . . . . ?
O9 C46 N5 C47 -174.4(3) . . . . ?
O9 C46 N5 C55 5.7(5) . . . . ?
O10 C47 C48 C45 177.4(3) . . . . ?
O10 C47 C48 S4 -3.9(5) . . . . ?
O10 C47 N5 C46 178.7(3) . . . . ?
O10 C47 N5 C55 -1.4(5) . . . . ?
S3 C41 C42 N4 -126.8(2) . . . . ?
S3 C41 C42 O7 56.0(4) . . . . ?
S3 C41 C44 C43 114.6(2) . . . . ?
S3 C41 C44 C74 -128.5(2) . . . . ?
S3 C41 C44 S4 -2.6(3) . . . . ?
S3 C41 C67 C68 -167.5(2) . . . . ?
S3 C41 C67 C80 76.3(3) . . . . ?
S3 C45 C46 N5 175.7(2) . . . . ?
S3 C45 C46 O9 -4.3(5) . . . . ?
S3 C45 C48 C47 -177.7(2) . . . . ?
S3 C45 C48 S4 3.7(5) . . . . ?
S4 C44 C74 C73 170.34(19) . . . . ?
S4 C44 C74 C75 -74.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


###===========###

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM or Chloroform'
####################################################################### 
# 
# 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_136h_17db19_dabna_136h60wb_0s
_database_code_depnum_ccdc_archive 'CCDC 2006423'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H37 N3 O6 S2'
_chemical_formula_sum            'C40 H37 N3 O6 S2'
_chemical_formula_weight         719.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.672(3)
_cell_length_b                   7.4676(11)
_cell_length_c                   20.530(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.999(5)
_cell_angle_gamma                90
_cell_volume                     3462.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2638
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.10
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23763
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2955
_reflns_number_total             6083
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      0.863
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C21(H21), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,
 H46B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C24(H24), C25(H25), C26(H26),
 C27(H27), C30(H30), C31(H31), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.22344(12) 0.4422(4) 0.04682(15) 0.0306(8) Uani 1 1 d . . . . .
C2 C 0.20584(13) 0.4869(4) -0.02460(16) 0.0297(8) Uani 1 1 d . . . . .
C3 C 0.12511(13) 0.5745(4) 0.03064(15) 0.0272(8) Uani 1 1 d . . . . .
C4 C 0.17004(12) 0.5002(4) 0.08335(15) 0.0291(8) Uani 1 1 d . . . . .
C5 C 0.29435(12) 0.5676(4) 0.15010(15) 0.0315(8) Uani 1 1 d . . . . .
C6 C 0.34438(13) 0.5208(4) 0.20051(15) 0.0294(8) Uani 1 1 d . . . . .
C7 C 0.26549(14) 0.6239(4) 0.25307(17) 0.0340(9) Uani 1 1 d . . . . .
C8 C 0.24872(13) 0.6234(4) 0.18052(16) 0.0304(9) Uani 1 1 d . . . . .
C9 C 0.11134(12) 0.5625(4) -0.09136(16) 0.0267(8) Uani 1 1 d . . . . .
C10 C 0.13547(13) 0.6274(4) -0.14608(16) 0.0319(9) Uani 1 1 d . . . . .
H10 H 0.174814 0.672362 -0.142846 0.038 Uiso 1 1 calc R . . . .
C11 C 0.10221(14) 0.6266(4) -0.20517(17) 0.0380(9) Uani 1 1 d . . . . .
H11 H 0.118424 0.669012 -0.243429 0.046 Uiso 1 1 calc R . . . .
C12 C 0.04512(13) 0.5637(4) -0.20823(16) 0.0340(8) Uani 1 1 d . . . . .
C13 C 0.01995(13) 0.5032(4) -0.15376(17) 0.0363(9) Uani 1 1 d . . . . .
H13 H -0.019883 0.462321 -0.156990 0.044 Uiso 1 1 calc R . . . .
C14 C 0.05313(12) 0.5027(4) -0.09492(16) 0.0315(9) Uani 1 1 d . . . . .
H14 H 0.036505 0.461864 -0.056696 0.038 Uiso 1 1 calc R . . . .
C20 C 0.23046(13) 0.2292(4) 0.05222(16) 0.0361(9) Uani 1 1 d . . . . .
H20 H 0.265032 0.185327 0.029628 0.043 Uiso 1 1 calc R . . . .
C21 C 0.14091(12) 0.3267(4) 0.11257(15) 0.0310(8) Uani 1 1 d . . . . .
H21 H 0.105648 0.357327 0.136437 0.037 Uiso 1 1 calc R . . . .
C22 C 0.12466(14) 0.2063(4) 0.05402(16) 0.0329(9) Uani 1 1 d . . . . .
C23 C 0.17279(14) 0.1529(4) 0.02183(17) 0.0350(9) Uani 1 1 d . . . . .
C24 C 0.06781(14) 0.1722(4) 0.02757(18) 0.0406(9) Uani 1 1 d . . . . .
H24 H 0.034689 0.207199 0.049898 0.049 Uiso 1 1 calc R . . . .
C25 C 0.05994(16) 0.0854(5) -0.03243(19) 0.0490(11) Uani 1 1 d . . . . .
H25 H 0.020975 0.062208 -0.051439 0.059 Uiso 1 1 calc R . . . .
C26 C 0.10768(17) 0.0325(4) -0.06473(19) 0.0496(10) Uani 1 1 d . . . . .
H26 H 0.101517 -0.026338 -0.105788 0.059 Uiso 1 1 calc R . . . .
C27 C 0.16505(15) 0.0651(4) -0.03732(17) 0.0428(9) Uani 1 1 d . . . . .
H27 H 0.198253 0.027540 -0.059037 0.051 Uiso 1 1 calc R . . . .
C28 C 0.18876(14) 0.2365(4) 0.15648(17) 0.0346(9) Uani 1 1 d . . . . .
C29 C 0.23686(14) 0.1849(4) 0.12413(17) 0.0355(9) Uani 1 1 d . . . . .
C30 C 0.28640(14) 0.1080(4) 0.15785(19) 0.0430(10) Uani 1 1 d . . . . .
H30 H 0.319629 0.073729 0.135565 0.052 Uiso 1 1 calc R . . . .
C31 C 0.28618(15) 0.0822(5) 0.22510(19) 0.0499(11) Uani 1 1 d . . . . .
H31 H 0.319826 0.030624 0.248804 0.060 Uiso 1 1 calc R . . . .
C32 C 0.23824(15) 0.1300(4) 0.25765(18) 0.0467(10) Uani 1 1 d . . . . .
H32 H 0.238416 0.108609 0.303278 0.056 Uiso 1 1 calc R . . . .
C33 C 0.18863(15) 0.2112(4) 0.22318(17) 0.0392(9) Uani 1 1 d . . . . .
H33 H 0.155673 0.247912 0.245479 0.047 Uiso 1 1 calc R . . . .
C40 C 0.36029(12) 0.5430(4) 0.32358(15) 0.0322(8) Uani 1 1 d . . . . .
H40 H 0.393048 0.458224 0.315636 0.039 Uiso 1 1 calc R . . . .
C41 C 0.32569(13) 0.4600(4) 0.37729(15) 0.0395(9) Uani 1 1 d . . . . .
H41A H 0.302686 0.554767 0.397361 0.047 Uiso 1 1 calc R . . . .
H41B H 0.297370 0.370394 0.357452 0.047 Uiso 1 1 calc R . . . .
C42 C 0.36671(13) 0.3704(4) 0.43000(16) 0.0386(9) Uani 1 1 d . . . . .
H42A H 0.344568 0.348961 0.468744 0.046 Uiso 1 1 calc R . . . .
H42B H 0.399674 0.453259 0.443278 0.046 Uiso 1 1 calc R . . . .
C44 C 0.38908(14) 0.7219(4) 0.34494(16) 0.0411(10) Uani 1 1 d . . . . .
H44A H 0.404602 0.712497 0.391398 0.049 Uiso 1 1 calc R . . . .
H44B H 0.358243 0.816141 0.341831 0.049 Uiso 1 1 calc R . . . .
C45 C 0.43971(16) 0.7804(5) 0.30460(17) 0.0532(11) Uani 1 1 d . . . . .
H45A H 0.423543 0.795663 0.258571 0.064 Uiso 1 1 calc R . . . .
H45B H 0.454185 0.898801 0.320696 0.064 Uiso 1 1 calc R . . . .
C46 C 0.49210(14) 0.6532(5) 0.30613(16) 0.0501(11) Uani 1 1 d . . . . .
H46A H 0.520094 0.698322 0.275547 0.060 Uiso 1 1 calc R . . . .
H46B H 0.477726 0.534795 0.289907 0.060 Uiso 1 1 calc R . . . .
C50 C 0.52584(16) 0.6279(5) 0.37355(17) 0.0554(12) Uani 1 1 d . . . . .
H50A H 0.553015 0.730550 0.382323 0.066 Uiso 1 1 calc R . . . .
H50B H 0.497120 0.628943 0.407214 0.066 Uiso 1 1 calc R . . . .
C51 C 0.56178(14) 0.4539(6) 0.38004(17) 0.0607(12) Uani 1 1 d . . . . .
H51A H 0.585725 0.443576 0.342129 0.073 Uiso 1 1 calc R . . . .
H51B H 0.589493 0.460892 0.419973 0.073 Uiso 1 1 calc R . . . .
C52 C 0.52411(15) 0.2855(5) 0.38361(17) 0.0516(11) Uani 1 1 d . . . . .
H52A H 0.490527 0.291461 0.349461 0.062 Uiso 1 1 calc R . . . .
H52B H 0.548307 0.179523 0.374505 0.062 Uiso 1 1 calc R . . . .
C53 C 0.50025(14) 0.2632(5) 0.44997(16) 0.0436(10) Uani 1 1 d . . . . .
H53A H 0.487971 0.382038 0.465311 0.052 Uiso 1 1 calc R . . . .
H53B H 0.532645 0.219388 0.481398 0.052 Uiso 1 1 calc R . . . .
C54 C 0.44806(14) 0.1352(4) 0.45075(17) 0.0456(10) Uani 1 1 d . . . . .
H54A H 0.438048 0.121408 0.496464 0.055 Uiso 1 1 calc R . . . .
H54B H 0.460410 0.016317 0.435486 0.055 Uiso 1 1 calc R . . . .
C55 C 0.39252(13) 0.1930(4) 0.40886(17) 0.0412(9) Uani 1 1 d . . . . .
H55A H 0.362059 0.098556 0.410616 0.049 Uiso 1 1 calc R . . . .
H55B H 0.402072 0.203723 0.362877 0.049 Uiso 1 1 calc R . . . .
N1 N 0.14734(9) 0.5510(3) -0.03023(12) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.32383(10) 0.5642(3) 0.26109(12) 0.0312(7) Uani 1 1 d . . . . .
N3 N 0.00949(15) 0.5579(4) -0.27158(16) 0.0549(9) Uani 1 1 d . . . . .
O1 O 0.07771(8) 0.6367(3) 0.03979(10) 0.0341(6) Uani 1 1 d . . . . .
O2 O 0.23581(8) 0.4633(3) -0.06914(10) 0.0397(6) Uani 1 1 d . . . . .
O3 O 0.23587(9) 0.6712(3) 0.29570(11) 0.0467(7) Uani 1 1 d . . . . .
O4 O 0.39182(8) 0.4583(3) 0.19219(10) 0.0384(6) Uani 1 1 d . . . . .
O5 O -0.04424(12) 0.5410(4) -0.27111(13) 0.0856(10) Uani 1 1 d . . . . .
O6 O 0.03531(12) 0.5738(4) -0.32085(13) 0.0837(10) Uani 1 1 d . . . . .
S1 S 0.17909(3) 0.67859(12) 0.14530(4) 0.0352(2) Uani 1 1 d . . . . .
S2 S 0.29620(3) 0.54427(13) 0.06678(4) 0.0383(3) Uani 1 1 d . . . . .


_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
C1 C2 1.523(4) . ?
C1 C4 1.541(4) . ?
C1 C20 1.602(4) . ?
C1 S2 1.831(3) . ?
C2 N1 1.405(3) . ?
C2 O2 1.199(3) . ?
C3 C4 1.524(4) . ?
C3 N1 1.399(3) . ?
C3 O1 1.201(3) . ?
C4 C21 1.595(4) . ?
C4 S1 1.841(3) . ?
C5 C6 1.508(4) . ?
C5 C8 1.321(4) . ?
C5 S2 1.724(3) . ?
C6 N2 1.404(4) . ?
C6 O4 1.198(3) . ?
C7 C8 1.505(4) . ?
C7 N2 1.392(4) . ?
C7 O3 1.202(3) . ?
C8 S1 1.728(3) . ?
C9 C10 1.380(4) . ?
C9 C14 1.389(4) . ?
C9 N1 1.439(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(4) . ?
C12 C13 1.375(4) . ?
C12 N3 1.471(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(4) . ?
C14 H14 0.9500 . ?
C20 H20 1.0000 . ?
C20 C23 1.510(4) . ?
C20 C29 1.507(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.520(4) . ?
C21 C28 1.508(4) . ?
C22 C23 1.383(4) . ?
C22 C24 1.378(4) . ?
C23 C27 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(4) . ?
C28 C33 1.382(4) . ?
C29 C30 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.412(4) . ?
C33 H33 0.9500 . ?
C40 H40 1.0000 . ?
C40 C41 1.538(4) . ?
C40 C44 1.534(4) . ?
C40 N2 1.473(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.519(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C55 1.526(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.536(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.519(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C50 1.533(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.534(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.525(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.518(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.522(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.524(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N3 O5 1.226(3) . ?
N3 O6 1.218(3) . ?

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
C2 C1 C4 104.8(2) . . ?
C2 C1 C20 107.5(3) . . ?
C2 C1 S2 106.2(2) . . ?
C4 C1 C20 108.8(2) . . ?
C4 C1 S2 120.3(2) . . ?
C20 C1 S2 108.4(2) . . ?
N1 C2 C1 108.7(2) . . ?
O2 C2 C1 125.7(3) . . ?
O2 C2 N1 125.5(3) . . ?
N1 C3 C4 108.5(2) . . ?
O1 C3 C4 125.6(3) . . ?
O1 C3 N1 125.8(3) . . ?
C1 C4 C21 108.9(2) . . ?
C1 C4 S1 119.6(2) . . ?
C3 C4 C1 105.2(2) . . ?
C3 C4 C21 106.8(2) . . ?
C3 C4 S1 104.7(2) . . ?
C21 C4 S1 110.7(2) . . ?
C6 C5 S2 125.1(2) . . ?
C8 C5 C6 108.8(3) . . ?
C8 C5 S2 126.1(3) . . ?
N2 C6 C5 105.5(2) . . ?
O4 C6 C5 128.5(3) . . ?
O4 C6 N2 126.0(3) . . ?
N2 C7 C8 105.8(3) . . ?
O3 C7 C8 127.8(3) . . ?
O3 C7 N2 126.4(3) . . ?
C5 C8 C7 109.1(3) . . ?
C5 C8 S1 127.0(3) . . ?
C7 C8 S1 123.8(2) . . ?
C10 C9 C14 120.8(3) . . ?
C10 C9 N1 119.7(3) . . ?
C14 C9 N1 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 122.1(3) . . ?
C11 C12 N3 119.6(3) . . ?
C13 C12 N3 118.3(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C1 C20 H20 111.7 . . ?
C23 C20 C1 105.6(2) . . ?
C23 C20 H20 111.7 . . ?
C29 C20 C1 106.6(3) . . ?
C29 C20 H20 111.7 . . ?
C29 C20 C23 109.1(3) . . ?
C4 C21 H21 111.9 . . ?
C22 C21 C4 105.2(2) . . ?
C22 C21 H21 111.9 . . ?
C28 C21 C4 106.7(2) . . ?
C28 C21 H21 111.9 . . ?
C28 C21 C22 108.7(3) . . ?
C23 C22 C21 113.7(3) . . ?
C24 C22 C21 125.1(3) . . ?
C24 C22 C23 120.5(3) . . ?
C22 C23 C20 112.6(3) . . ?
C27 C23 C20 125.6(3) . . ?
C27 C23 C22 120.9(3) . . ?
C22 C24 H24 120.7 . . ?
C22 C24 C25 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C23 C27 C26 118.8(3) . . ?
C23 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C21 113.2(3) . . ?
C29 C28 C33 120.6(3) . . ?
C33 C28 C21 126.1(3) . . ?
C28 C29 C20 113.4(3) . . ?
C28 C29 C30 120.9(3) . . ?
C30 C29 C20 125.6(3) . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.5(3) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 119.0(3) . . ?
C28 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C41 C40 H40 107.1 . . ?
C44 C40 H40 107.1 . . ?
C44 C40 C41 112.1(3) . . ?
N2 C40 H40 107.1 . . ?
N2 C40 C41 112.6(2) . . ?
N2 C40 C44 110.4(3) . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 C40 111.7(2) . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C41 C42 C55 113.9(3) . . ?
H42A C42 H42B 107.7 . . ?
C55 C42 H42A 108.8 . . ?
C55 C42 H42B 108.8 . . ?
C40 C44 H44A 108.7 . . ?
C40 C44 H44B 108.7 . . ?
C40 C44 C45 114.4(3) . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C44 C45 H45A 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 C44 115.5(3) . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C45 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
C45 C46 C50 115.0(3) . . ?
H46A C46 H46B 107.5 . . ?
C50 C46 H46A 108.5 . . ?
C50 C46 H46B 108.5 . . ?
C46 C50 H50A 108.8 . . ?
C46 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 C46 113.7(3) . . ?
C51 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
C50 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 C50 114.0(3) . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 C51 112.2(3) . . ?
C53 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C52 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
C52 C53 C54 114.6(3) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
C53 C54 H54A 108.5 . . ?
C53 C54 H54B 108.5 . . ?
C53 C54 C55 114.9(3) . . ?
H54A C54 H54B 107.5 . . ?
C55 C54 H54A 108.5 . . ?
C55 C54 H54B 108.5 . . ?
C42 C55 H55A 108.8 . . ?
C42 C55 H55B 108.8 . . ?
C54 C55 C42 113.8(3) . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C2 N1 C9 123.5(2) . . ?
C3 N1 C2 112.4(3) . . ?
C3 N1 C9 123.4(2) . . ?
C6 N2 C40 122.9(2) . . ?
C7 N2 C6 110.8(3) . . ?
C7 N2 C40 126.4(3) . . ?
O5 N3 C12 117.7(3) . . ?
O6 N3 C12 117.7(3) . . ?
O6 N3 O5 124.5(3) . . ?
C8 S1 C4 99.17(14) . . ?
C5 S2 C1 99.49(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 O3 0.95 2.28 3.057(4) 139.1 4_575 yes
C11 H11 S1 0.95 2.99 3.938(3) 174.1 4_575 yes

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
C1 C2 N1 C3 6.8(4) . . . . ?
C1 C2 N1 C9 -163.5(3) . . . . ?
C1 C4 C21 C22 -57.6(3) . . . . ?
C1 C4 C21 C28 57.8(3) . . . . ?
C1 C4 S1 C8 -38.6(3) . . . . ?
C1 C20 C23 C22 -60.7(3) . . . . ?
C1 C20 C23 C27 108.7(4) . . . . ?
C1 C20 C29 C28 60.3(3) . . . . ?
C1 C20 C29 C30 -116.6(3) . . . . ?
C2 C1 C4 C3 0.0(3) . . . . ?
C2 C1 C4 C21 114.2(3) . . . . ?
C2 C1 C4 S1 -117.2(3) . . . . ?
C2 C1 C20 C23 -53.9(3) . . . . ?
C2 C1 C20 C29 -170.0(2) . . . . ?
C2 C1 S2 C5 155.3(2) . . . . ?
C3 C4 C21 C22 55.5(3) . . . . ?
C3 C4 C21 C28 170.9(2) . . . . ?
C3 C4 S1 C8 -156.09(19) . . . . ?
C4 C1 C2 N1 -3.9(3) . . . . ?
C4 C1 C2 O2 179.4(3) . . . . ?
C4 C1 C20 C23 59.1(3) . . . . ?
C4 C1 C20 C29 -56.9(3) . . . . ?
C4 C1 S2 C5 36.7(3) . . . . ?
C4 C3 N1 C2 -6.8(3) . . . . ?
C4 C3 N1 C9 163.5(3) . . . . ?
C4 C21 C22 C23 61.6(3) . . . . ?
C4 C21 C22 C24 -108.8(3) . . . . ?
C4 C21 C28 C29 -60.1(3) . . . . ?
C4 C21 C28 C33 116.9(3) . . . . ?
C5 C6 N2 C7 3.0(3) . . . . ?
C5 C6 N2 C40 -178.3(3) . . . . ?
C5 C8 S1 C4 39.8(3) . . . . ?
C6 C5 C8 C7 1.9(4) . . . . ?
C6 C5 C8 S1 -175.4(2) . . . . ?
C6 C5 S2 C1 135.1(3) . . . . ?
C7 C8 S1 C4 -137.1(3) . . . . ?
C8 C5 C6 N2 -3.0(4) . . . . ?
C8 C5 C6 O4 176.3(3) . . . . ?
C8 C5 S2 C1 -42.6(3) . . . . ?
C8 C7 N2 C6 -2.0(3) . . . . ?
C8 C7 N2 C40 179.4(3) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C9 C14 C13 2.0(5) . . . . ?
C10 C9 N1 C2 -43.5(4) . . . . ?
C10 C9 N1 C3 147.2(3) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C10 C11 C12 N3 -178.5(3) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C11 C12 N3 O5 -163.7(3) . . . . ?
C11 C12 N3 O6 14.9(5) . . . . ?
C12 C13 C14 C9 -0.2(5) . . . . ?
C13 C12 N3 O5 17.1(5) . . . . ?
C13 C12 N3 O6 -164.3(4) . . . . ?
C14 C9 C10 C11 -2.5(5) . . . . ?
C14 C9 N1 C2 134.5(3) . . . . ?
C14 C9 N1 C3 -34.7(4) . . . . ?
C20 C1 C2 N1 111.8(3) . . . . ?
C20 C1 C2 O2 -64.9(4) . . . . ?
C20 C1 C4 C3 -114.7(3) . . . . ?
C20 C1 C4 C21 -0.6(3) . . . . ?
C20 C1 C4 S1 128.0(2) . . . . ?
C20 C1 S2 C5 -89.4(2) . . . . ?
C20 C23 C27 C26 -167.9(3) . . . . ?
C20 C29 C30 C31 177.4(3) . . . . ?
C21 C4 S1 C8 89.1(2) . . . . ?
C21 C22 C23 C20 -0.7(4) . . . . ?
C21 C22 C23 C27 -170.6(3) . . . . ?
C21 C22 C24 C25 168.9(3) . . . . ?
C21 C28 C29 C20 -0.4(4) . . . . ?
C21 C28 C29 C30 176.7(3) . . . . ?
C21 C28 C33 C32 -177.5(3) . . . . ?
C22 C21 C28 C29 52.9(3) . . . . ?
C22 C21 C28 C33 -130.0(3) . . . . ?
C22 C23 C27 C26 0.7(5) . . . . ?
C22 C24 C25 C26 0.7(5) . . . . ?
C23 C20 C29 C28 -53.3(4) . . . . ?
C23 C20 C29 C30 129.7(3) . . . . ?
C23 C22 C24 C25 -0.9(5) . . . . ?
C24 C22 C23 C20 170.2(3) . . . . ?
C24 C22 C23 C27 0.3(5) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 C23 -0.9(5) . . . . ?
C28 C21 C22 C23 -52.5(4) . . . . ?
C28 C21 C22 C24 137.1(3) . . . . ?
C28 C29 C30 C31 0.7(5) . . . . ?
C29 C20 C23 C22 53.6(4) . . . . ?
C29 C20 C23 C27 -137.1(3) . . . . ?
C29 C28 C33 C32 -0.7(5) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C30 C31 C32 C33 -1.7(5) . . . . ?
C31 C32 C33 C28 1.8(5) . . . . ?
C33 C28 C29 C20 -177.7(3) . . . . ?
C33 C28 C29 C30 -0.6(5) . . . . ?
C40 C41 C42 C55 -73.9(3) . . . . ?
C40 C44 C45 C46 -60.6(4) . . . . ?
C41 C40 C44 C45 160.9(3) . . . . ?
C41 C40 N2 C6 -136.6(3) . . . . ?
C41 C40 N2 C7 41.9(4) . . . . ?
C41 C42 C55 C54 160.3(3) . . . . ?
C44 C40 C41 C42 -78.1(3) . . . . ?
C44 C40 N2 C6 97.3(3) . . . . ?
C44 C40 N2 C7 -84.3(3) . . . . ?
C44 C45 C46 C50 -63.4(4) . . . . ?
C45 C46 C50 C51 158.2(3) . . . . ?
C46 C50 C51 C52 -72.2(4) . . . . ?
C50 C51 C52 C53 -75.5(4) . . . . ?
C51 C52 C53 C54 161.8(3) . . . . ?
C52 C53 C54 C55 -63.2(4) . . . . ?
C53 C54 C55 C42 -61.6(4) . . . . ?
N1 C3 C4 C1 3.9(3) . . . . ?
N1 C3 C4 C21 -111.7(3) . . . . ?
N1 C3 C4 S1 130.9(2) . . . . ?
N1 C9 C10 C11 175.5(3) . . . . ?
N1 C9 C14 C13 -176.0(3) . . . . ?
N2 C7 C8 C5 -0.1(4) . . . . ?
N2 C7 C8 S1 177.3(2) . . . . ?
N2 C40 C41 C42 156.7(3) . . . . ?
N2 C40 C44 C45 -72.7(3) . . . . ?
N3 C12 C13 C14 178.1(3) . . . . ?
O1 C3 C4 C1 -178.5(3) . . . . ?
O1 C3 C4 C21 65.9(4) . . . . ?
O1 C3 C4 S1 -51.6(4) . . . . ?
O1 C3 N1 C2 175.7(3) . . . . ?
O1 C3 N1 C9 -14.0(5) . . . . ?
O2 C2 N1 C3 -176.5(3) . . . . ?
O2 C2 N1 C9 13.2(5) . . . . ?
O3 C7 C8 C5 177.7(3) . . . . ?
O3 C7 C8 S1 -4.9(5) . . . . ?
O3 C7 N2 C6 -179.8(3) . . . . ?
O3 C7 N2 C40 1.6(5) . . . . ?
O4 C6 N2 C7 -176.4(3) . . . . ?
O4 C6 N2 C40 2.3(5) . . . . ?
S1 C4 C21 C22 168.97(19) . . . . ?
S1 C4 C21 C28 -75.6(3) . . . . ?
S2 C1 C2 N1 -132.3(2) . . . . ?
S2 C1 C2 O2 51.0(4) . . . . ?
S2 C1 C4 C3 119.4(3) . . . . ?
S2 C1 C4 C21 -126.4(2) . . . . ?
S2 C1 C4 S1 2.1(4) . . . . ?
S2 C1 C20 C23 -168.4(2) . . . . ?
S2 C1 C20 C29 75.6(3) . . . . ?
S2 C5 C6 N2 179.0(2) . . . . ?
S2 C5 C6 O4 -1.7(5) . . . . ?
S2 C5 C8 C7 179.9(2) . . . . ?
S2 C5 C8 S1 2.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
