# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

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

data_ov_vp-32_auto
_database_code_depnum_ccdc_archive 'CCDC 2219084'
loop_
_audit_author_name
_audit_author_address
'Vipin Kumar'
;Banaras Hindu University
India
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_audit_creation_date             2022-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 N8 O6 S'
_chemical_formula_sum            'C44 H32 N8 O6 S'
_chemical_formula_weight         800.83
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   19.1248(2)
_cell_length_b                   9.62740(10)
_cell_length_c                   25.5382(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.5220(10)
_cell_angle_gamma                90
_cell_volume                     4590.30(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32525
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0180
_cell_measurement_theta_min      2.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colouless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53634
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.142
_diffrn_reflns_theta_min         3.546
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7073
_reflns_number_total             8360
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.088
_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)+(0.0606P)²+0.4152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1109
_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 Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00P(H00C,H00D), C00Q(H00E,H00F), C00X(H00G,H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C016(H016), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L)
;
_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
S001 S 0.72476(2) 0.60756(4) 0.66000(2) 0.05754(11) Uani 1 1 d . . . . .
O002 O 0.60843(5) 0.93161(10) 0.53662(4) 0.0597(2) Uani 1 1 d . . . . .
N003 N 0.55798(6) 0.72033(10) 0.54393(4) 0.0458(2) Uani 1 1 d . . . . .
N004 N 0.50928(6) 0.63669(10) 0.55868(4) 0.0468(2) Uani 1 1 d . . . . .
O005 O 0.72702(6) 0.50034(12) 0.69882(4) 0.0744(3) Uani 1 1 d . . . . .
O006 O 0.78969(5) 0.66738(14) 0.65146(5) 0.0786(3) Uani 1 1 d . . . . .
N007 N 0.67890(6) 0.54985(11) 0.60330(4) 0.0529(3) Uani 1 1 d . . . . .
N008 N 0.76117(6) 0.28402(12) 0.59977(5) 0.0546(3) Uani 1 1 d . . . . .
N009 N 0.76660(6) 0.21420(11) 0.64612(5) 0.0525(3) Uani 1 1 d . . . . .
O00A O 0.80847(7) 0.39556(16) 0.53702(5) 0.0975(5) Uani 1 1 d . . . . .
C00B C 0.50409(7) 0.91957(12) 0.57264(5) 0.0448(3) Uani 1 1 d . . . . .
C00C C 0.45934(7) 0.69066(12) 0.58029(5) 0.0450(3) Uani 1 1 d . . . . .
C00D C 0.56121(7) 0.86290(13) 0.54997(5) 0.0461(3) Uani 1 1 d . . . . .
C00E C 0.45354(7) 0.83845(12) 0.58780(5) 0.0443(3) Uani 1 1 d . . . . .
N00F N 0.51193(7) 1.18541(13) 0.58277(6) 0.0727(4) Uani 1 1 d . . . . .
C00G C 0.40898(8) 0.58806(13) 0.59471(5) 0.0489(3) Uani 1 1 d . . . . .
N00H N 0.55762(10) 1.07401(17) 0.72653(6) 0.0812(4) Uani 1 1 d . . . . .
C00I C 0.39491(7) 0.89719(12) 0.61062(6) 0.0505(3) Uani 1 1 d . . . . .
C00J C 0.60908(7) 0.64945(14) 0.51788(5) 0.0514(3) Uani 1 1 d . . . . .
H00A H 0.614753 0.703226 0.486948 0.062 Uiso 1 1 calc R U . . .
H00B H 0.589706 0.559508 0.505117 0.062 Uiso 1 1 calc R U . . .
C00K C 0.83001(7) 0.17726(13) 0.67354(5) 0.0517(3) Uani 1 1 d . . . . .
C00L C 0.50642(7) 1.06811(14) 0.57886(5) 0.0515(3) Uani 1 1 d . . . . .
C00M C 0.67407(7) 0.74599(14) 0.67829(5) 0.0513(3) Uani 1 1 d . . . . .
C00N C 0.83045(7) 0.10817(14) 0.72537(6) 0.0540(3) Uani 1 1 d . . . . .
O00O O 0.50911(10) 1.04549(18) 0.74844(8) 0.1155(5) Uani 1 1 d . . . . .
C00P C 0.64757(7) 0.41026(14) 0.59857(6) 0.0532(3) Uani 1 1 d . . . . .
H00C H 0.598226 0.416259 0.578884 0.064 Uiso 1 1 calc R U . . .
H00D H 0.647269 0.375713 0.634204 0.064 Uiso 1 1 calc R U . . .
C00Q C 0.68168(7) 0.62895(14) 0.55454(5) 0.0530(3) Uani 1 1 d . . . . .
H00E H 0.712533 0.580559 0.535028 0.064 Uiso 1 1 calc R U . . .
H00F H 0.702833 0.719167 0.564818 0.064 Uiso 1 1 calc R U . . .
O00R O 0.57488(10) 1.19247(15) 0.71792(7) 0.1191(6) Uani 1 1 d . . . . .
C00S C 0.68967(8) 0.88199(15) 0.66696(6) 0.0603(4) Uani 1 1 d . . . . .
H00S H 0.725866 0.900376 0.648798 0.072 Uiso 1 1 calc R U . . .
C00T C 0.33537(8) 0.60408(15) 0.57778(6) 0.0572(3) Uani 1 1 d . . . . .
H00T H 0.316862 0.683516 0.559082 0.069 Uiso 1 1 calc R U . . .
C00U C 0.59877(8) 0.95863(15) 0.70957(6) 0.0597(4) Uani 1 1 d . . . . .
C00V C 0.89442(7) 0.20611(16) 0.65501(6) 0.0598(3) Uani 1 1 d . . . . .
C00W C 0.62001(8) 0.71727(15) 0.70512(6) 0.0595(3) Uani 1 1 d . . . . .
H00W H 0.609504 0.625805 0.712259 0.071 Uiso 1 1 calc R U . . .
C00X C 0.68688(7) 0.30767(15) 0.57071(6) 0.0568(3) Uani 1 1 d . . . . .
H00G H 0.661356 0.219919 0.566913 0.068 Uiso 1 1 calc R U . . .
H00H H 0.687115 0.341780 0.535014 0.068 Uiso 1 1 calc R U . . .
C00Y C 0.43575(9) 0.46859(14) 0.62275(6) 0.0626(4) Uani 1 1 d . . . . .
H00Y H 0.484921 0.455850 0.634015 0.075 Uiso 1 1 calc R U . . .
C00Z C 0.58187(8) 0.82475(17) 0.72118(6) 0.0640(4) Uani 1 1 d . . . . .
H00Z H 0.545636 0.807250 0.739406 0.077 Uiso 1 1 calc R U . . .
C010 C 0.38879(9) 0.86191(16) 0.66228(6) 0.0634(4) Uani 1 1 d . . . . .
H010 H 0.422080 0.802518 0.682936 0.076 Uiso 1 1 calc R U . . .
C011 C 0.86145(9) -0.02182(15) 0.73793(7) 0.0656(4) Uani 1 1 d . . . . .
H011 H 0.881722 -0.069051 0.713124 0.079 Uiso 1 1 calc R U . . .
C012 C 0.65144(9) 0.98986(15) 0.68264(6) 0.0635(4) Uani 1 1 d . . . . .
H012 H 0.661138 1.081497 0.675139 0.076 Uiso 1 1 calc R U . . .
C013 C 0.34432(9) 0.98372(15) 0.57992(7) 0.0681(4) Uani 1 1 d . . . . .
H013 H 0.348534 1.009574 0.545649 0.082 Uiso 1 1 calc R U . . .
C014 C 0.96493(8) 0.15055(17) 0.68328(7) 0.0653(4) Uani 1 1 d . . . . .
C015 C 0.81748(8) 0.32778(18) 0.57859(7) 0.0686(4) Uani 1 1 d . . . . .
C016 C 0.79915(9) 0.17535(17) 0.76204(7) 0.0705(4) Uani 1 1 d . . . . .
H016 H 0.777269 0.261124 0.753512 0.085 Uiso 1 1 calc R U . . .
C017 C 0.88673(8) 0.28363(18) 0.60947(7) 0.0702(4) Uani 1 1 d . . . . .
C018 C 0.28964(10) 0.50262(18) 0.58861(7) 0.0757(5) Uani 1 1 d . . . . .
H018 H 0.240417 0.513129 0.576651 0.091 Uiso 1 1 calc R U . . .
C019 C 0.33369(11) 0.9147(2) 0.68274(8) 0.0836(6) Uani 1 1 d . . . . .
H019 H 0.330831 0.894168 0.717799 0.100 Uiso 1 1 calc R U . . .
C01A C 0.99247(9) 0.17889(18) 0.73697(8) 0.0749(4) Uani 1 1 d . . . . .
H01A H 0.967776 0.237151 0.755714 0.090 Uiso 1 1 calc R U . . .
C01B C 0.31635(12) 0.38661(19) 0.61685(9) 0.0900(6) Uani 1 1 d . . . . .
H01B H 0.285176 0.319368 0.624599 0.108 Uiso 1 1 calc R U . . .
C01C C 1.00248(9) 0.0645(2) 0.65630(9) 0.0837(5) Uani 1 1 d . . . . .
H01C H 0.984886 0.045655 0.620124 0.100 Uiso 1 1 calc R U . . .
C01D C 0.86195(11) -0.0800(2) 0.78710(8) 0.0845(5) Uani 1 1 d . . . . .
H01D H 0.882599 -0.166860 0.795489 0.101 Uiso 1 1 calc R U . . .
C01E C 0.38882(12) 0.36889(16) 0.63379(8) 0.0820(5) Uani 1 1 d . . . . .
H01E H 0.406585 0.289433 0.652811 0.098 Uiso 1 1 calc R U . . .
C01F C 1.05670(10) 0.1203(2) 0.76255(9) 0.0911(6) Uani 1 1 d . . . . .
H01F H 1.075402 0.140249 0.798495 0.109 Uiso 1 1 calc R U . . .
C01G C 0.28765(10) 1.03145(19) 0.60029(10) 0.0895(6) Uani 1 1 d . . . . .
H01G H 0.252631 1.086670 0.579200 0.107 Uiso 1 1 calc R U . . .
C01H C 0.28275(12) 0.9977(2) 0.65163(11) 0.0971(7) Uani 1 1 d . . . . .
H01H H 0.244778 1.031251 0.665363 0.117 Uiso 1 1 calc R U . . .
C01I C 0.80009(13) 0.1163(2) 0.81116(9) 0.1000(7) Uani 1 1 d . . . . .
H01I H 0.779018 0.162136 0.835844 0.120 Uiso 1 1 calc R U . . .
C01J C 1.09290(10) 0.0337(2) 0.73564(11) 0.0991(7) Uani 1 1 d . . . . .
H01J H 1.135754 -0.006346 0.753392 0.119 Uiso 1 1 calc R U . . .
C01K C 0.83235(13) -0.0112(2) 0.82380(9) 0.1029(7) Uani 1 1 d . . . . .
H01K H 0.833948 -0.050314 0.857338 0.123 Uiso 1 1 calc R U . . .
C01L C 1.06660(10) 0.0058(2) 0.68301(11) 0.0997(7) Uani 1 1 d . . . . .
H01L H 1.091663 -0.052940 0.664729 0.120 Uiso 1 1 calc R U . . .
C01M C 0.94730(10) 0.3279(3) 0.58897(9) 0.1019(7) Uani 1 1 d . . . . .
N01N N 0.99409(11) 0.3676(3) 0.57216(11) 0.1530(11) 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
S001 O005 1.4255(11) . ?
S001 O006 1.4278(12) . ?
S001 N007 1.6198(12) . ?
S001 C00M 1.7694(14) . ?
O002 C00D 1.2259(15) . ?
N003 N004 1.3454(14) . ?
N003 C00D 1.3811(16) . ?
N003 C00J 1.4647(16) . ?
N004 C00C 1.3096(16) . ?
N007 C00P 1.4656(17) . ?
N007 C00Q 1.4705(17) . ?
N008 N009 1.3457(15) . ?
N008 C00X 1.4710(17) . ?
N008 C015 1.3719(19) . ?
N009 C00K 1.3111(17) . ?
O00A C015 1.2261(18) . ?
C00B C00D 1.4494(18) . ?
C00B C00E 1.3626(18) . ?
C00B C00L 1.4385(17) . ?
C00C C00E 1.4431(17) . ?
C00C C00G 1.4808(18) . ?
C00E C00I 1.4832(18) . ?
N00F C00L 1.1366(17) . ?
C00G C00T 1.389(2) . ?
C00G C00Y 1.3925(19) . ?
N00H O00O 1.214(2) . ?
N00H O00R 1.221(2) . ?
N00H C00U 1.479(2) . ?
C00I C010 1.392(2) . ?
C00I C013 1.384(2) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00J C00Q 1.5099(19) . ?
C00K C00N 1.4798(19) . ?
C00K C00V 1.4390(19) . ?
C00M C00S 1.387(2) . ?
C00M C00W 1.3865(19) . ?
C00N C011 1.3921(19) . ?
C00N C016 1.377(2) . ?
C00P H00C 0.9700 . ?
C00P H00D 0.9700 . ?
C00P C00X 1.5096(19) . ?
C00Q H00E 0.9700 . ?
C00Q H00F 0.9700 . ?
C00S H00S 0.9300 . ?
C00S C012 1.379(2) . ?
C00T H00T 0.9300 . ?
C00T C018 1.379(2) . ?
C00U C00Z 1.377(2) . ?
C00U C012 1.370(2) . ?
C00V C014 1.484(2) . ?
C00V C017 1.363(2) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.379(2) . ?
C00X H00G 0.9700 . ?
C00X H00H 0.9700 . ?
C00Y H00Y 0.9300 . ?
C00Y C01E 1.384(2) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C019 1.371(2) . ?
C011 H011 0.9300 . ?
C011 C01D 1.373(2) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01G 1.379(2) . ?
C014 C01A 1.385(2) . ?
C014 C01C 1.375(2) . ?
C015 C017 1.451(2) . ?
C016 H016 0.9300 . ?
C016 C01I 1.374(2) . ?
C017 C01M 1.435(2) . ?
C018 H018 0.9300 . ?
C018 C01B 1.367(3) . ?
C019 H019 0.9300 . ?
C019 C01H 1.372(3) . ?
C01A H01A 0.9300 . ?
C01A C01F 1.380(2) . ?
C01B H01B 0.9300 . ?
C01B C01E 1.370(3) . ?
C01C H01C 0.9300 . ?
C01C C01L 1.388(3) . ?
C01D H01D 0.9300 . ?
C01D C01K 1.367(3) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01J 1.361(3) . ?
C01G H01G 0.9300 . ?
C01G C01H 1.374(3) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01K 1.380(3) . ?
C01J H01J 0.9300 . ?
C01J C01L 1.356(3) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M N01N 1.139(2) . ?

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
O005 S001 O006 120.15(7) . . ?
O005 S001 N007 107.59(7) . . ?
O005 S001 C00M 107.31(7) . . ?
O006 S001 N007 108.79(7) . . ?
O006 S001 C00M 106.32(7) . . ?
N007 S001 C00M 105.83(6) . . ?
N004 N003 C00D 125.48(10) . . ?
N004 N003 C00J 114.77(10) . . ?
C00D N003 C00J 119.71(11) . . ?
C00C N004 N003 119.53(10) . . ?
C00P N007 S001 121.38(9) . . ?
C00P N007 C00Q 119.62(11) . . ?
C00Q N007 S001 117.86(9) . . ?
N009 N008 C00X 113.76(11) . . ?
N009 N008 C015 125.64(12) . . ?
C015 N008 C00X 120.56(12) . . ?
C00K N009 N008 119.42(11) . . ?
C00E C00B C00D 122.71(11) . . ?
C00E C00B C00L 123.05(12) . . ?
C00L C00B C00D 114.23(11) . . ?
N004 C00C C00E 122.09(11) . . ?
N004 C00C C00G 114.41(10) . . ?
C00E C00C C00G 123.48(11) . . ?
O002 C00D N003 121.54(12) . . ?
O002 C00D C00B 124.92(12) . . ?
N003 C00D C00B 113.54(11) . . ?
C00B C00E C00C 116.59(11) . . ?
C00B C00E C00I 122.44(11) . . ?
C00C C00E C00I 120.97(11) . . ?
C00T C00G C00C 121.24(12) . . ?
C00T C00G C00Y 119.12(13) . . ?
C00Y C00G C00C 119.50(13) . . ?
O00O N00H O00R 123.91(17) . . ?
O00O N00H C00U 118.25(17) . . ?
O00R N00H C00U 117.83(18) . . ?
C010 C00I C00E 120.36(13) . . ?
C013 C00I C00E 120.14(13) . . ?
C013 C00I C010 119.46(14) . . ?
N003 C00J H00A 108.9 . . ?
N003 C00J H00B 108.9 . . ?
N003 C00J C00Q 113.19(10) . . ?
H00A C00J H00B 107.8 . . ?
C00Q C00J H00A 108.9 . . ?
C00Q C00J H00B 108.9 . . ?
N009 C00K C00N 115.13(12) . . ?
N009 C00K C00V 122.05(12) . . ?
C00V C00K C00N 122.79(12) . . ?
N00F C00L C00B 175.97(16) . . ?
C00S C00M S001 120.07(11) . . ?
C00W C00M S001 119.36(11) . . ?
C00W C00M C00S 120.56(13) . . ?
C011 C00N C00K 121.99(13) . . ?
C016 C00N C00K 118.57(12) . . ?
C016 C00N C011 119.45(14) . . ?
N007 C00P H00C 108.8 . . ?
N007 C00P H00D 108.8 . . ?
N007 C00P C00X 113.72(11) . . ?
H00C C00P H00D 107.7 . . ?
C00X C00P H00C 108.8 . . ?
C00X C00P H00D 108.8 . . ?
N007 C00Q C00J 113.30(11) . . ?
N007 C00Q H00E 108.9 . . ?
N007 C00Q H00F 108.9 . . ?
C00J C00Q H00E 108.9 . . ?
C00J C00Q H00F 108.9 . . ?
H00E C00Q H00F 107.7 . . ?
C00M C00S H00S 120.0 . . ?
C012 C00S C00M 119.92(14) . . ?
C012 C00S H00S 120.0 . . ?
C00G C00T H00T 119.9 . . ?
C018 C00T C00G 120.22(15) . . ?
C018 C00T H00T 119.9 . . ?
C00Z C00U N00H 118.37(15) . . ?
C012 C00U N00H 118.54(15) . . ?
C012 C00U C00Z 123.09(14) . . ?
C00K C00V C014 121.51(13) . . ?
C017 C00V C00K 116.40(13) . . ?
C017 C00V C014 122.06(13) . . ?
C00M C00W H00W 120.1 . . ?
C00Z C00W C00M 119.79(14) . . ?
C00Z C00W H00W 120.1 . . ?
N008 C00X C00P 112.88(12) . . ?
N008 C00X H00G 109.0 . . ?
N008 C00X H00H 109.0 . . ?
C00P C00X H00G 109.0 . . ?
C00P C00X H00H 109.0 . . ?
H00G C00X H00H 107.8 . . ?
C00G C00Y H00Y 120.2 . . ?
C01E C00Y C00G 119.69(16) . . ?
C01E C00Y H00Y 120.2 . . ?
C00U C00Z C00W 118.33(14) . . ?
C00U C00Z H00Z 120.8 . . ?
C00W C00Z H00Z 120.8 . . ?
C00I C010 H010 120.0 . . ?
C019 C010 C00I 120.02(17) . . ?
C019 C010 H010 120.0 . . ?
C00N C011 H011 120.1 . . ?
C01D C011 C00N 119.71(15) . . ?
C01D C011 H011 120.1 . . ?
C00S C012 H012 120.8 . . ?
C00U C012 C00S 118.32(14) . . ?
C00U C012 H012 120.8 . . ?
C00I C013 H013 120.1 . . ?
C01G C013 C00I 119.80(17) . . ?
C01G C013 H013 120.1 . . ?
C01A C014 C00V 121.38(15) . . ?
C01C C014 C00V 119.44(16) . . ?
C01C C014 C01A 119.13(15) . . ?
N008 C015 C017 113.45(13) . . ?
O00A C015 N008 122.00(14) . . ?
O00A C015 C017 124.55(15) . . ?
C00N C016 H016 119.8 . . ?
C01I C016 C00N 120.33(15) . . ?
C01I C016 H016 119.8 . . ?
C00V C017 C015 122.78(14) . . ?
C00V C017 C01M 121.84(15) . . ?
C01M C017 C015 115.38(15) . . ?
C00T C018 H018 119.9 . . ?
C01B C018 C00T 120.26(18) . . ?
C01B C018 H018 119.9 . . ?
C010 C019 H019 119.9 . . ?
C010 C019 C01H 120.20(18) . . ?
C01H C019 H019 119.9 . . ?
C014 C01A H01A 120.1 . . ?
C01F C01A C014 119.77(19) . . ?
C01F C01A H01A 120.1 . . ?
C018 C01B H01B 119.8 . . ?
C018 C01B C01E 120.34(16) . . ?
C01E C01B H01B 119.8 . . ?
C014 C01C H01C 120.0 . . ?
C014 C01C C01L 120.1(2) . . ?
C01L C01C H01C 120.0 . . ?
C011 C01D H01D 119.7 . . ?
C01K C01D C011 120.52(16) . . ?
C01K C01D H01D 119.7 . . ?
C00Y C01E H01E 119.8 . . ?
C01B C01E C00Y 120.36(16) . . ?
C01B C01E H01E 119.8 . . ?
C01A C01F H01F 119.7 . . ?
C01J C01F C01A 120.6(2) . . ?
C01J C01F H01F 119.7 . . ?
C013 C01G H01G 119.9 . . ?
C01H C01G C013 120.22(19) . . ?
C01H C01G H01G 119.9 . . ?
C019 C01H C01G 120.22(17) . . ?
C019 C01H H01H 119.9 . . ?
C01G C01H H01H 119.9 . . ?
C016 C01I H01I 120.1 . . ?
C016 C01I C01K 119.90(18) . . ?
C01K C01I H01I 120.1 . . ?
C01F C01J H01J 119.9 . . ?
C01L C01J C01F 120.12(19) . . ?
C01L C01J H01J 119.9 . . ?
C01D C01K C01I 120.06(17) . . ?
C01D C01K H01K 120.0 . . ?
C01I C01K H01K 120.0 . . ?
C01C C01L H01L 119.8 . . ?
C01J C01L C01C 120.3(2) . . ?
C01J C01L H01L 119.8 . . ?
N01N C01M C017 177.4(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
S001 N007 C00P C00X -105.41(13) . . . . ?
S001 N007 C00Q C00J -134.74(10) . . . . ?
S001 C00M C00S C012 -178.12(11) . . . . ?
S001 C00M C00W C00Z 177.76(11) . . . . ?
N003 N004 C00C C00E 1.50(17) . . . . ?
N003 N004 C00C C00G 179.92(10) . . . . ?
N003 C00J C00Q N007 57.84(15) . . . . ?
N004 N003 C00D O002 178.23(11) . . . . ?
N004 N003 C00D C00B -2.23(17) . . . . ?
N004 N003 C00J C00Q -102.63(13) . . . . ?
N004 C00C C00E C00B -1.83(18) . . . . ?
N004 C00C C00E C00I 177.81(11) . . . . ?
N004 C00C C00G C00T -128.17(13) . . . . ?
N004 C00C C00G C00Y 47.56(16) . . . . ?
O005 S001 N007 C00P 0.57(12) . . . . ?
O005 S001 N007 C00Q -167.16(10) . . . . ?
O005 S001 C00M C00S 148.45(12) . . . . ?
O005 S001 C00M C00W -29.99(13) . . . . ?
O006 S001 N007 C00P 132.21(11) . . . . ?
O006 S001 N007 C00Q -35.52(12) . . . . ?
O006 S001 C00M C00S 18.70(13) . . . . ?
O006 S001 C00M C00W -159.73(11) . . . . ?
N007 S001 C00M C00S -96.89(12) . . . . ?
N007 S001 C00M C00W 84.68(12) . . . . ?
N007 C00P C00X N008 62.54(15) . . . . ?
N008 N009 C00K C00N 176.65(11) . . . . ?
N008 N009 C00K C00V -1.5(2) . . . . ?
N008 C015 C017 C00V 0.1(3) . . . . ?
N008 C015 C017 C01M -179.62(18) . . . . ?
N009 N008 C00X C00P 69.66(15) . . . . ?
N009 N008 C015 O00A -177.24(16) . . . . ?
N009 N008 C015 C017 3.9(2) . . . . ?
N009 C00K C00N C011 124.98(15) . . . . ?
N009 C00K C00N C016 -55.05(19) . . . . ?
N009 C00K C00V C014 -173.24(14) . . . . ?
N009 C00K C00V C017 5.0(2) . . . . ?
O00A C015 C017 C00V -178.75(19) . . . . ?
O00A C015 C017 C01M 1.6(3) . . . . ?
C00B C00E C00I C010 -118.61(14) . . . . ?
C00B C00E C00I C013 63.71(18) . . . . ?
C00C C00E C00I C010 61.76(17) . . . . ?
C00C C00E C00I C013 -115.92(14) . . . . ?
C00C C00G C00T C018 175.62(13) . . . . ?
C00C C00G C00Y C01E -176.54(13) . . . . ?
C00D N003 N004 C00C 0.69(17) . . . . ?
C00D N003 C00J C00Q 79.36(14) . . . . ?
C00D C00B C00E C00C 0.10(17) . . . . ?
C00D C00B C00E C00I -179.54(11) . . . . ?
C00E C00B C00D O002 -178.73(12) . . . . ?
C00E C00B C00D N003 1.75(17) . . . . ?
C00E C00C C00G C00T 50.23(18) . . . . ?
C00E C00C C00G C00Y -134.04(13) . . . . ?
C00E C00I C010 C019 -178.83(14) . . . . ?
C00E C00I C013 C01G 176.25(15) . . . . ?
C00G C00C C00E C00B 179.89(11) . . . . ?
C00G C00C C00E C00I -0.46(18) . . . . ?
C00G C00T C018 C01B 1.1(2) . . . . ?
C00G C00Y C01E C01B 0.6(2) . . . . ?
N00H C00U C00Z C00W 179.68(14) . . . . ?
N00H C00U C012 C00S 179.95(13) . . . . ?
C00I C010 C019 C01H 2.7(3) . . . . ?
C00I C013 C01G C01H 2.5(3) . . . . ?
C00J N003 N004 C00C -177.19(10) . . . . ?
C00J N003 C00D O002 -4.00(18) . . . . ?
C00J N003 C00D C00B 175.54(10) . . . . ?
C00K C00N C011 C01D 178.44(16) . . . . ?
C00K C00N C016 C01I -178.31(18) . . . . ?
C00K C00V C014 C01A -57.5(2) . . . . ?
C00K C00V C014 C01C 119.78(18) . . . . ?
C00K C00V C017 C015 -4.1(3) . . . . ?
C00K C00V C017 C01M 175.52(19) . . . . ?
C00L C00B C00D O002 -0.08(18) . . . . ?
C00L C00B C00D N003 -179.60(11) . . . . ?
C00L C00B C00E C00C -178.43(11) . . . . ?
C00L C00B C00E C00I 1.93(19) . . . . ?
C00M S001 N007 C00P -113.90(11) . . . . ?
C00M S001 N007 C00Q 78.37(11) . . . . ?
C00M C00S C012 C00U 0.4(2) . . . . ?
C00M C00W C00Z C00U 0.4(2) . . . . ?
C00N C00K C00V C014 8.7(2) . . . . ?
C00N C00K C00V C017 -173.02(15) . . . . ?
C00N C011 C01D C01K -0.1(3) . . . . ?
C00N C016 C01I C01K -0.2(4) . . . . ?
O00O N00H C00U C00Z -2.4(2) . . . . ?
O00O N00H C00U C012 177.07(16) . . . . ?
C00P N007 C00Q C00J 57.30(15) . . . . ?
C00Q N007 C00P C00X 62.11(15) . . . . ?
O00R N00H C00U C00Z 177.18(16) . . . . ?
O00R N00H C00U C012 -3.4(2) . . . . ?
C00S C00M C00W C00Z -0.7(2) . . . . ?
C00T C00G C00Y C01E -0.7(2) . . . . ?
C00T C018 C01B C01E -1.2(3) . . . . ?
C00V C00K C00N C011 -56.9(2) . . . . ?
C00V C00K C00N C016 123.10(16) . . . . ?
C00V C014 C01A C01F 177.09(16) . . . . ?
C00V C014 C01C C01L -176.52(18) . . . . ?
C00W C00M C00S C012 0.3(2) . . . . ?
C00X N008 N009 C00K 174.68(12) . . . . ?
C00X N008 C015 O00A 4.9(3) . . . . ?
C00X N008 C015 C017 -173.91(14) . . . . ?
C00Y C00G C00T C018 -0.1(2) . . . . ?
C00Z C00U C012 C00S -0.7(2) . . . . ?
C010 C00I C013 C01G -1.4(2) . . . . ?
C010 C019 C01H C01G -1.7(3) . . . . ?
C011 C00N C016 C01I 1.7(3) . . . . ?
C011 C01D C01K C01I 1.6(4) . . . . ?
C012 C00U C00Z C00W 0.3(2) . . . . ?
C013 C00I C010 C019 -1.1(2) . . . . ?
C013 C01G C01H C019 -0.9(3) . . . . ?
C014 C00V C017 C015 174.08(16) . . . . ?
C014 C00V C017 C01M -6.3(3) . . . . ?
C014 C01A C01F C01J -0.7(3) . . . . ?
C014 C01C C01L C01J -0.5(3) . . . . ?
C015 N008 N009 C00K -3.3(2) . . . . ?
C015 N008 C00X C00P -112.29(15) . . . . ?
C016 C00N C011 C01D -1.5(2) . . . . ?
C016 C01I C01K C01D -1.4(4) . . . . ?
C017 C00V C014 C01A 124.33(19) . . . . ?
C017 C00V C014 C01C -58.4(2) . . . . ?
C018 C01B C01E C00Y 0.4(3) . . . . ?
C01A C014 C01C C01L 0.9(3) . . . . ?
C01A C01F C01J C01L 1.0(3) . . . . ?
C01C C014 C01A C01F -0.2(3) . . . . ?
C01F C01J C01L C01C -0.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.421 0.000 492.9 102.6 ?
2 0.000 -0.172 0.500 492.9 102.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 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_ov_vp-36again_auto
_database_code_depnum_ccdc_archive 'CCDC 2300051'
loop_
_audit_author_name
_audit_author_address
'Vipin Kumar'
;Banaras Hindu University
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_audit_creation_date             2023-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H40 N8 O10 S'
_chemical_formula_sum            'C48 H40 N8 O10 S'
_chemical_formula_weight         920.94
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4679(3)
_cell_length_b                   13.6068(4)
_cell_length_c                   19.0674(7)
_cell_angle_alpha                69.406(3)
_cell_angle_beta                 81.975(3)
_cell_angle_gamma                67.586(3)
_cell_volume                     2350.19(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             960
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27432
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.967
_diffrn_reflns_theta_min         2.476
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5315
_reflns_number_total             8605
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.037
_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)+(0.0907P)²+0.0821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C26(H26A,H26B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C36(H36), C38(H38), C40(H40), C44(H44), C46(H46), C50(H50),
 C25(H25), C13(H13), C7(H7), C15(H15), C31(H31), C2(H2), C35(H35), C9(H9),
 C19(H19), C39(H39), C41(H41), C21(H21), C43(H43)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C45(H45A,H45B,H45C), C23(H23A,H23B,H23C), C47(H47A,H47B,
 H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S 0.49173(8) 0.34897(6) 0.44373(4) 0.0519(2) Uani 1 1 d . . . . .
O1 O 0.5616(2) 0.42266(17) 0.44080(13) 0.0628(6) Uani 1 1 d . . . . .
O4 O 0.5263(2) 0.28976(17) 0.39138(12) 0.0631(6) Uani 1 1 d . . . . .
O6 O 0.8717(2) 0.21251(19) 0.69790(14) 0.0669(6) Uani 1 1 d . . . . .
O8 O 0.8604(2) 0.1131(2) 0.53199(14) 0.0710(6) Uani 1 1 d . . . . .
N1 N 0.5154(2) 0.25673(18) 0.52672(13) 0.0504(6) Uani 1 1 d . . . . .
N4 N 0.6371(3) 0.2908(2) 0.68981(14) 0.0518(6) Uani 1 1 d . . . . .
N6 N 0.7163(3) 0.06301(19) 0.48402(15) 0.0549(6) Uani 1 1 d . . . . .
N8 N 0.6744(3) 0.04097(19) 0.42915(14) 0.0539(6) Uani 1 1 d . . . . .
N9 N 0.5126(3) 0.3477(2) 0.71273(14) 0.0551(6) Uani 1 1 d . . . . .
O10 O -0.0374(3) 0.5872(2) 0.85970(18) 0.0901(8) Uani 1 1 d . . . . .
O5 O 0.5691(4) 0.6661(2) 0.96700(15) 0.0931(9) Uani 1 1 d . . . . .
O3 O 0.5026(3) -0.0710(3) 0.17932(18) 0.0979(9) Uani 1 1 d . . . . .
O7 O -0.1508(3) 0.7122(3) 0.4264(2) 0.1192(13) Uani 1 1 d . . . . .
C1 C 0.7505(3) 0.3378(2) 0.76597(17) 0.0531(7) Uani 1 1 d . . . . .
C4 C 0.5042(3) 0.4011(2) 0.75932(17) 0.0520(7) Uani 1 1 d . . . . .
C6 C 0.6253(3) 0.4028(2) 0.78668(16) 0.0532(7) Uani 1 1 d . . . . .
C8 C 0.8542(3) 0.0940(2) 0.34935(18) 0.0514(7) Uani 1 1 d . . . . .
C10 C 0.7397(3) 0.0546(2) 0.36498(17) 0.0510(7) Uani 1 1 d . . . . .
C12 C 0.6114(3) 0.4734(3) 0.83318(17) 0.0552(8) Uani 1 1 d . . . . .
C14 C 0.7634(3) 0.2739(2) 0.71684(17) 0.0546(8) Uani 1 1 d . . . . .
C16 C 0.6847(3) 0.0260(2) 0.31052(17) 0.0526(7) Uani 1 1 d . . . . .
C18 C 0.9206(3) 0.1140(2) 0.27441(18) 0.0541(7) Uani 1 1 d . . . . .
C20 C 0.5035(3) 0.2947(2) 0.59153(17) 0.0538(7) Uani 1 1 d . . . . .
H20A H 0.427130 0.280548 0.623146 0.065 Uiso 1 1 calc R U . . .
H20B H 0.483824 0.375122 0.574121 0.065 Uiso 1 1 calc R U . . .
O2 O 1.1172(4) 0.1697(3) 0.06763(19) 0.1152(11) Uani 1 1 d . . . . .
C22 C 0.6357(3) 0.2344(3) 0.63709(18) 0.0569(8) Uani 1 1 d . . . . .
H22A H 0.643411 0.157341 0.664667 0.068 Uiso 1 1 calc R U . . .
H22B H 0.714651 0.232624 0.603534 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8931(3) 0.1139(2) 0.40643(19) 0.0549(8) Uani 1 1 d . . . . .
N5 N -0.1046(4) 0.6408(4) 0.3973(2) 0.1000(13) Uani 1 1 d . . . . .
C26 C 0.4937(3) 0.1503(2) 0.54063(18) 0.0537(7) Uani 1 1 d . . . . .
H26A H 0.445018 0.156720 0.498562 0.064 Uiso 1 1 calc R U . . .
H26B H 0.436466 0.136910 0.584993 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8266(3) 0.0978(2) 0.47906(19) 0.0578(8) Uani 1 1 d . . . . .
C30 C 0.6292(3) 0.0514(2) 0.55145(18) 0.0578(8) Uani 1 1 d . . . . .
H30A H 0.678481 0.045570 0.593038 0.069 Uiso 1 1 calc R U . . .
H30B H 0.610383 -0.017388 0.563916 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5347(3) 0.5871(3) 0.80823(18) 0.0570(8) Uani 1 1 d . . . . .
H32 H 0.493651 0.619127 0.761334 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3139(3) 0.4328(2) 0.43271(17) 0.0553(8) Uani 1 1 d . . . . .
C36 C 0.2615(3) 0.5222(3) 0.45974(19) 0.0611(9) Uani 1 1 d . . . . .
H36 H 0.318246 0.536463 0.485375 0.073 Uiso 1 1 calc R U . . .
C38 C 0.2561(3) 0.5188(3) 0.7321(2) 0.0623(8) Uani 1 1 d . . . . .
H38 H 0.275775 0.530169 0.681425 0.075 Uiso 1 1 calc R U . . .
N3 N 1.0909(4) 0.1900(3) 0.3909(2) 0.0859(10) Uani 1 1 d . . . . .
C40 C 0.5428(3) 0.0721(3) 0.29634(17) 0.0575(8) Uani 1 1 d . . . . .
H40 H 0.485755 0.126550 0.317082 0.069 Uiso 1 1 calc R U . . .
C42 C 0.3616(3) 0.4561(3) 0.78438(18) 0.0547(7) Uani 1 1 d . . . . .
C44 C 0.1212(3) 0.5646(3) 0.7556(2) 0.0670(9) Uani 1 1 d . . . . .
H44 H 0.051160 0.608102 0.720426 0.080 Uiso 1 1 calc R U . . .
C46 C 0.7661(4) -0.0537(3) 0.2781(2) 0.0637(9) Uani 1 1 d . . . . .
H46 H 0.860963 -0.084760 0.286243 0.076 Uiso 1 1 calc R U . . .
C48 C 1.0034(4) 0.1569(3) 0.3971(2) 0.0645(9) Uani 1 1 d . . . . .
C50 C 0.5176(3) 0.6544(3) 0.85127(18) 0.0616(8) Uani 1 1 d . . . . .
H50 H 0.465315 0.730795 0.833607 0.074 Uiso 1 1 calc R U . . .
C25 C 0.8489(4) 0.1982(3) 0.2128(2) 0.0682(9) Uani 1 1 d . . . . .
H25 H 0.757193 0.241565 0.218267 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1963(4) 0.4813(3) 0.8834(2) 0.0682(9) Uani 1 1 d . . . . .
H13 H 0.176395 0.468010 0.934200 0.082 Uiso 1 1 calc R U . . .
C27 C 0.0910(4) 0.5458(3) 0.8306(2) 0.0676(9) Uani 1 1 d . . . . .
C7 C 0.6718(4) 0.4278(3) 0.90316(19) 0.0644(9) Uani 1 1 d . . . . .
H7 H 0.724891 0.351538 0.920803 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5692(4) -0.0422(3) 0.2213(2) 0.0690(10) Uani 1 1 d . . . . .
C15 C 0.4866(4) 0.0383(3) 0.2524(2) 0.0649(9) Uani 1 1 d . . . . .
H15 H 0.392042 0.069967 0.243474 0.078 Uiso 1 1 calc R U . . .
C31 C 1.0568(4) 0.0500(3) 0.2645(2) 0.0664(9) Uani 1 1 d . . . . .
H31 H 1.106941 -0.007177 0.305404 0.080 Uiso 1 1 calc R U . . .
C2 C 0.3301(4) 0.4375(3) 0.85942(19) 0.0634(8) Uani 1 1 d . . . . .
H2 H 0.400270 0.394580 0.894563 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5786(4) 0.6073(3) 0.92053(18) 0.0650(9) Uani 1 1 d . . . . .
C17 C 0.8784(4) 0.3304(3) 0.7898(2) 0.0678(9) Uani 1 1 d . . . . .
C35 C 0.6545(4) 0.4933(3) 0.94666(19) 0.0727(10) Uani 1 1 d . . . . .
H35 H 0.693970 0.461089 0.993999 0.087 Uiso 1 1 calc R U . . .
C9 C 0.7097(4) -0.0887(3) 0.2337(2) 0.0740(10) Uani 1 1 d . . . . .
H9 H 0.766089 -0.142844 0.212598 0.089 Uiso 1 1 calc R U . . .
C37 C 0.0431(4) 0.5662(3) 0.4103(2) 0.0742(11) Uani 1 1 d . . . . .
C19 C 0.1229(4) 0.5909(3) 0.4483(2) 0.0704(10) Uani 1 1 d . . . . .
H19 H 0.085291 0.651881 0.465914 0.084 Uiso 1 1 calc R U . . .
C39 C 0.2299(4) 0.4095(3) 0.3953(2) 0.0726(10) Uani 1 1 d . . . . .
H39 H 0.265890 0.348260 0.377986 0.087 Uiso 1 1 calc R U . . .
N7 N 0.9824(4) 0.3211(4) 0.8087(2) 0.0975(11) Uani 1 1 d . . . . .
O9 O -0.1703(3) 0.6233(4) 0.3583(2) 0.1421(16) Uani 1 1 d . . . . .
C5 C 1.0463(4) 0.1555(3) 0.1349(2) 0.0791(11) Uani 1 1 d . . . . .
C41 C 0.9113(4) 0.2191(3) 0.1428(2) 0.0771(11) Uani 1 1 d . . . . .
H41 H 0.861840 0.276015 0.101602 0.092 Uiso 1 1 calc R U . . .
C21 C 1.1184(4) 0.0697(4) 0.1957(2) 0.0799(11) Uani 1 1 d . . . . .
H21 H 1.209395 0.025157 0.189793 0.096 Uiso 1 1 calc R U . . .
C43 C 0.0926(4) 0.4779(4) 0.3841(2) 0.0840(12) Uani 1 1 d . . . . .
H43 H 0.035082 0.463715 0.358939 0.101 Uiso 1 1 calc R U . . .
C11 C -0.1462(4) 0.6600(4) 0.8072(3) 0.1108(17) Uani 1 1 d . . . . .
H11A H -0.119332 0.719251 0.771847 0.166 Uiso 1 1 calc R U . . .
H11B H -0.228283 0.691763 0.833305 0.166 Uiso 1 1 calc R U . . .
H11C H -0.164226 0.617811 0.781081 0.166 Uiso 1 1 calc R U . . .
C45 C 0.4907(7) 0.7822(4) 0.9440(3) 0.129(2) Uani 1 1 d . . . . .
H45A H 0.535142 0.820662 0.901783 0.193 Uiso 1 1 calc R U . . .
H45B H 0.483795 0.810567 0.984411 0.193 Uiso 1 1 calc R U . . .
H45C H 0.399881 0.794502 0.929970 0.193 Uiso 1 1 calc R U . . .
C23 C 0.5843(6) -0.1474(5) 0.1419(3) 0.127(2) Uani 1 1 d . . . . .
H23A H 0.646884 -0.116720 0.108012 0.190 Uiso 1 1 calc R U . . .
H23B H 0.525526 -0.160137 0.114256 0.190 Uiso 1 1 calc R U . . .
H23C H 0.635977 -0.217342 0.177932 0.190 Uiso 1 1 calc R U . . .
C47 C 1.0553(7) 0.2625(5) 0.0061(3) 0.149(2) Uani 1 1 d . . . . .
H47A H 1.116805 0.262113 -0.036224 0.224 Uiso 1 1 calc R U . . .
H47B H 1.035501 0.330201 0.017556 0.224 Uiso 1 1 calc R U . . .
H47C H 0.970897 0.259297 -0.005417 0.224 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.433(2) . ?
S1 O4 1.421(2) . ?
S1 N1 1.617(2) . ?
S1 C34 1.770(3) . ?
O6 C14 1.220(4) . ?
O8 C28 1.221(4) . ?
N1 C20 1.472(4) . ?
N1 C26 1.478(4) . ?
N4 N9 1.342(4) . ?
N4 C14 1.393(4) . ?
N4 C22 1.469(4) . ?
N6 N8 1.351(3) . ?
N6 C28 1.385(4) . ?
N6 C30 1.466(4) . ?
N8 C10 1.304(4) . ?
N9 C4 1.307(4) . ?
O10 C27 1.367(4) . ?
O10 C11 1.429(5) . ?
O5 C33 1.360(4) . ?
O5 C45 1.409(5) . ?
O3 C29 1.365(4) . ?
O3 C23 1.413(6) . ?
O7 N5 1.197(6) . ?
C1 C6 1.369(4) . ?
C1 C14 1.449(5) . ?
C1 C17 1.429(4) . ?
C4 C6 1.448(4) . ?
C4 C42 1.489(4) . ?
C6 C12 1.479(5) . ?
C8 C10 1.446(4) . ?
C8 C18 1.481(5) . ?
C8 C24 1.356(4) . ?
C10 C16 1.477(4) . ?
C12 C32 1.380(4) . ?
C12 C7 1.386(4) . ?
C16 C40 1.398(4) . ?
C16 C46 1.379(5) . ?
C18 C25 1.378(4) . ?
C18 C31 1.386(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C22 1.520(4) . ?
O2 C5 1.380(5) . ?
O2 C47 1.392(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C28 1.444(5) . ?
C24 C48 1.446(5) . ?
N5 C37 1.488(5) . ?
N5 O9 1.215(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C30 1.515(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C50 1.381(5) . ?
C34 C36 1.378(5) . ?
C34 C39 1.389(5) . ?
C36 H36 0.9300 . ?
C36 C19 1.392(5) . ?
C38 H38 0.9300 . ?
C38 C42 1.390(4) . ?
C38 C44 1.389(5) . ?
N3 C48 1.141(4) . ?
C40 H40 0.9300 . ?
C40 C15 1.370(5) . ?
C42 C2 1.377(5) . ?
C44 H44 0.9300 . ?
C44 C27 1.374(5) . ?
C46 H46 0.9300 . ?
C46 C9 1.389(5) . ?
C50 H50 0.9300 . ?
C50 C33 1.375(4) . ?
C25 H25 0.9300 . ?
C25 C41 1.385(5) . ?
C13 H13 0.9300 . ?
C13 C27 1.395(5) . ?
C13 C2 1.379(5) . ?
C7 H7 0.9300 . ?
C7 C35 1.368(5) . ?
C29 C15 1.375(5) . ?
C29 C9 1.379(5) . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C31 C21 1.363(5) . ?
C2 H2 0.9300 . ?
C33 C35 1.383(5) . ?
C17 N7 1.142(4) . ?
C35 H35 0.9300 . ?
C9 H9 0.9300 . ?
C37 C19 1.376(6) . ?
C37 C43 1.355(6) . ?
C19 H19 0.9300 . ?
C39 H39 0.9300 . ?
C39 C43 1.379(5) . ?
C5 C41 1.367(6) . ?
C5 C21 1.377(6) . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C43 H43 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

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
O1 S1 N1 107.02(13) . . ?
O1 S1 C34 106.12(14) . . ?
O4 S1 O1 119.91(15) . . ?
O4 S1 N1 107.48(12) . . ?
O4 S1 C34 107.24(15) . . ?
N1 S1 C34 108.70(14) . . ?
C20 N1 S1 118.65(18) . . ?
C20 N1 C26 117.2(2) . . ?
C26 N1 S1 119.8(2) . . ?
N9 N4 C14 125.3(3) . . ?
N9 N4 C22 115.4(2) . . ?
C14 N4 C22 119.0(3) . . ?
N8 N6 C28 125.5(3) . . ?
N8 N6 C30 113.5(3) . . ?
C28 N6 C30 121.0(3) . . ?
C10 N8 N6 118.9(3) . . ?
C4 N9 N4 119.5(3) . . ?
C27 O10 C11 116.7(3) . . ?
C33 O5 C45 118.7(3) . . ?
C29 O3 C23 117.7(4) . . ?
C6 C1 C14 122.7(3) . . ?
C6 C1 C17 122.2(3) . . ?
C17 C1 C14 115.1(3) . . ?
N9 C4 C6 122.3(3) . . ?
N9 C4 C42 115.1(3) . . ?
C6 C4 C42 122.6(3) . . ?
C1 C6 C4 116.3(3) . . ?
C1 C6 C12 123.0(3) . . ?
C4 C6 C12 120.7(3) . . ?
C10 C8 C18 121.1(3) . . ?
C24 C8 C10 116.0(3) . . ?
C24 C8 C18 122.9(3) . . ?
N8 C10 C8 122.9(3) . . ?
N8 C10 C16 113.3(3) . . ?
C8 C10 C16 123.8(3) . . ?
C32 C12 C6 120.4(3) . . ?
C32 C12 C7 118.1(3) . . ?
C7 C12 C6 121.4(3) . . ?
O6 C14 N4 121.1(3) . . ?
O6 C14 C1 125.6(3) . . ?
N4 C14 C1 113.3(3) . . ?
C40 C16 C10 119.6(3) . . ?
C46 C16 C10 122.4(3) . . ?
C46 C16 C40 117.8(3) . . ?
C25 C18 C8 120.7(3) . . ?
C25 C18 C31 118.2(3) . . ?
C31 C18 C8 121.1(3) . . ?
N1 C20 H20A 109.4 . . ?
N1 C20 H20B 109.4 . . ?
N1 C20 C22 111.3(2) . . ?
H20A C20 H20B 108.0 . . ?
C22 C20 H20A 109.4 . . ?
C22 C20 H20B 109.4 . . ?
C5 O2 C47 118.7(4) . . ?
N4 C22 C20 111.1(2) . . ?
N4 C22 H22A 109.4 . . ?
N4 C22 H22B 109.4 . . ?
C20 C22 H22A 109.4 . . ?
C20 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C8 C24 C28 123.4(3) . . ?
C8 C24 C48 121.2(3) . . ?
C28 C24 C48 115.3(3) . . ?
O7 N5 C37 118.5(5) . . ?
O7 N5 O9 124.6(4) . . ?
O9 N5 C37 116.9(5) . . ?
N1 C26 H26A 109.3 . . ?
N1 C26 H26B 109.3 . . ?
N1 C26 C30 111.8(2) . . ?
H26A C26 H26B 107.9 . . ?
C30 C26 H26A 109.3 . . ?
C30 C26 H26B 109.3 . . ?
O8 C28 N6 121.6(3) . . ?
O8 C28 C24 125.1(3) . . ?
N6 C28 C24 113.3(3) . . ?
N6 C30 C26 111.8(2) . . ?
N6 C30 H30A 109.3 . . ?
N6 C30 H30B 109.3 . . ?
C26 C30 H30A 109.3 . . ?
C26 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C12 C32 H32 119.2 . . ?
C12 C32 C50 121.5(3) . . ?
C50 C32 H32 119.2 . . ?
C36 C34 S1 119.4(2) . . ?
C36 C34 C39 121.0(3) . . ?
C39 C34 S1 119.6(3) . . ?
C34 C36 H36 120.3 . . ?
C34 C36 C19 119.4(3) . . ?
C19 C36 H36 120.3 . . ?
C42 C38 H38 120.0 . . ?
C44 C38 H38 120.0 . . ?
C44 C38 C42 120.1(3) . . ?
C16 C40 H40 119.5 . . ?
C15 C40 C16 121.0(3) . . ?
C15 C40 H40 119.5 . . ?
C38 C42 C4 119.7(3) . . ?
C2 C42 C4 120.8(3) . . ?
C2 C42 C38 119.2(3) . . ?
C38 C44 H44 119.9 . . ?
C27 C44 C38 120.2(3) . . ?
C27 C44 H44 119.9 . . ?
C16 C46 H46 119.2 . . ?
C16 C46 C9 121.5(3) . . ?
C9 C46 H46 119.2 . . ?
N3 C48 C24 178.9(4) . . ?
C32 C50 H50 120.3 . . ?
C33 C50 C32 119.3(3) . . ?
C33 C50 H50 120.3 . . ?
C18 C25 H25 119.5 . . ?
C18 C25 C41 121.1(3) . . ?
C41 C25 H25 119.5 . . ?
C27 C13 H13 120.3 . . ?
C2 C13 H13 120.3 . . ?
C2 C13 C27 119.4(3) . . ?
O10 C27 C44 125.0(3) . . ?
O10 C27 C13 115.0(4) . . ?
C44 C27 C13 119.9(3) . . ?
C12 C7 H7 119.6 . . ?
C35 C7 C12 120.9(3) . . ?
C35 C7 H7 119.6 . . ?
O3 C29 C15 115.7(4) . . ?
O3 C29 C9 124.3(4) . . ?
C15 C29 C9 120.0(3) . . ?
C40 C15 C29 120.4(3) . . ?
C40 C15 H15 119.8 . . ?
C29 C15 H15 119.8 . . ?
C18 C31 H31 119.5 . . ?
C21 C31 C18 121.0(3) . . ?
C21 C31 H31 119.5 . . ?
C42 C2 C13 121.2(3) . . ?
C42 C2 H2 119.4 . . ?
C13 C2 H2 119.4 . . ?
O5 C33 C50 124.0(3) . . ?
O5 C33 C35 116.2(3) . . ?
C50 C33 C35 119.8(3) . . ?
N7 C17 C1 177.9(4) . . ?
C7 C35 C33 120.3(3) . . ?
C7 C35 H35 119.9 . . ?
C33 C35 H35 119.9 . . ?
C46 C9 H9 120.3 . . ?
C29 C9 C46 119.3(4) . . ?
C29 C9 H9 120.3 . . ?
C19 C37 N5 117.9(4) . . ?
C43 C37 N5 118.9(4) . . ?
C43 C37 C19 123.2(3) . . ?
C36 C19 H19 120.9 . . ?
C37 C19 C36 118.1(4) . . ?
C37 C19 H19 120.9 . . ?
C34 C39 H39 120.3 . . ?
C43 C39 C34 119.4(4) . . ?
C43 C39 H39 120.3 . . ?
C41 C5 O2 123.7(4) . . ?
C41 C5 C21 120.2(4) . . ?
C21 C5 O2 116.1(4) . . ?
C25 C41 H41 120.3 . . ?
C5 C41 C25 119.4(3) . . ?
C5 C41 H41 120.3 . . ?
C31 C21 C5 120.1(4) . . ?
C31 C21 H21 119.9 . . ?
C5 C21 H21 119.9 . . ?
C37 C43 C39 118.9(4) . . ?
C37 C43 H43 120.6 . . ?
C39 C43 H43 120.6 . . ?
O10 C11 H11A 109.5 . . ?
O10 C11 H11B 109.5 . . ?
O10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
O2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C20 C22 -122.4(2) . . . . ?
S1 N1 C26 C30 107.4(3) . . . . ?
S1 C34 C36 C19 177.3(2) . . . . ?
S1 C34 C39 C43 -177.3(3) . . . . ?
O1 S1 N1 C20 42.6(3) . . . . ?
O1 S1 N1 C26 -161.5(2) . . . . ?
O1 S1 C34 C36 -31.9(3) . . . . ?
O1 S1 C34 C39 146.4(3) . . . . ?
O4 S1 N1 C20 172.6(2) . . . . ?
O4 S1 N1 C26 -31.4(3) . . . . ?
O4 S1 C34 C36 -161.2(2) . . . . ?
O4 S1 C34 C39 17.1(3) . . . . ?
N1 S1 C34 C36 82.9(3) . . . . ?
N1 S1 C34 C39 -98.8(3) . . . . ?
N1 C20 C22 N4 165.9(3) . . . . ?
N1 C26 C30 N6 -63.0(4) . . . . ?
N4 N9 C4 C6 1.0(4) . . . . ?
N4 N9 C4 C42 -176.7(2) . . . . ?
N6 N8 C10 C8 -1.0(4) . . . . ?
N6 N8 C10 C16 179.2(2) . . . . ?
N8 N6 C28 O8 -178.0(3) . . . . ?
N8 N6 C28 C24 2.5(4) . . . . ?
N8 N6 C30 C26 -76.0(3) . . . . ?
N8 C10 C16 C40 50.6(3) . . . . ?
N8 C10 C16 C46 -122.8(3) . . . . ?
N9 N4 C14 O6 173.3(3) . . . . ?
N9 N4 C14 C1 -8.4(4) . . . . ?
N9 N4 C22 C20 27.6(4) . . . . ?
N9 C4 C6 C1 -5.2(4) . . . . ?
N9 C4 C6 C12 173.8(3) . . . . ?
N9 C4 C42 C38 -45.8(4) . . . . ?
N9 C4 C42 C2 128.4(3) . . . . ?
O5 C33 C35 C7 -178.8(4) . . . . ?
O3 C29 C15 C40 179.1(3) . . . . ?
O3 C29 C9 C46 -179.3(3) . . . . ?
O7 N5 C37 C19 -7.0(6) . . . . ?
O7 N5 C37 C43 173.2(4) . . . . ?
C1 C6 C12 C32 124.7(3) . . . . ?
C1 C6 C12 C7 -56.6(5) . . . . ?
C4 C6 C12 C32 -54.1(4) . . . . ?
C4 C6 C12 C7 124.5(3) . . . . ?
C4 C42 C2 C13 -175.1(3) . . . . ?
C6 C1 C14 O6 -178.2(3) . . . . ?
C6 C1 C14 N4 3.6(4) . . . . ?
C6 C4 C42 C38 136.5(3) . . . . ?
C6 C4 C42 C2 -49.3(4) . . . . ?
C6 C12 C32 C50 178.5(3) . . . . ?
C6 C12 C7 C35 -177.9(3) . . . . ?
C8 C10 C16 C40 -129.3(3) . . . . ?
C8 C10 C16 C46 57.4(4) . . . . ?
C8 C18 C25 C41 178.5(3) . . . . ?
C8 C18 C31 C21 -179.0(3) . . . . ?
C8 C24 C28 O8 178.8(3) . . . . ?
C8 C24 C28 N6 -1.8(4) . . . . ?
C10 C8 C18 C25 66.0(4) . . . . ?
C10 C8 C18 C31 -115.1(3) . . . . ?
C10 C8 C24 C28 0.0(4) . . . . ?
C10 C8 C24 C48 -178.0(3) . . . . ?
C10 C16 C40 C15 -173.0(3) . . . . ?
C10 C16 C46 C9 172.6(3) . . . . ?
C12 C32 C50 C33 0.2(5) . . . . ?
C12 C7 C35 C33 -1.5(6) . . . . ?
C14 N4 N9 C4 6.3(4) . . . . ?
C14 N4 C22 C20 -157.9(3) . . . . ?
C14 C1 C6 C4 2.6(4) . . . . ?
C14 C1 C6 C12 -176.3(3) . . . . ?
C16 C40 C15 C29 0.1(5) . . . . ?
C16 C46 C9 C29 0.4(5) . . . . ?
C18 C8 C10 N8 -176.7(3) . . . . ?
C18 C8 C10 C16 3.1(4) . . . . ?
C18 C8 C24 C28 178.2(3) . . . . ?
C18 C8 C24 C48 0.2(4) . . . . ?
C18 C25 C41 C5 -0.2(6) . . . . ?
C18 C31 C21 C5 1.2(6) . . . . ?
C20 N1 C26 C30 -96.3(3) . . . . ?
O2 C5 C41 C25 179.8(4) . . . . ?
O2 C5 C21 C31 179.6(4) . . . . ?
C22 N4 N9 C4 -179.6(3) . . . . ?
C22 N4 C14 O6 -0.6(4) . . . . ?
C22 N4 C14 C1 177.7(3) . . . . ?
C24 C8 C10 N8 1.5(4) . . . . ?
C24 C8 C10 C16 -178.6(3) . . . . ?
C24 C8 C18 C25 -112.2(4) . . . . ?
C24 C8 C18 C31 66.8(4) . . . . ?
N5 C37 C19 C36 -179.2(3) . . . . ?
N5 C37 C43 C39 179.3(3) . . . . ?
C26 N1 C20 C22 81.1(3) . . . . ?
C28 N6 N8 C10 -1.2(4) . . . . ?
C28 N6 C30 C26 101.6(3) . . . . ?
C30 N6 N8 C10 176.3(2) . . . . ?
C30 N6 C28 O8 4.6(4) . . . . ?
C30 N6 C28 C24 -174.9(2) . . . . ?
C32 C12 C7 C35 0.8(5) . . . . ?
C32 C50 C33 O5 179.5(3) . . . . ?
C32 C50 C33 C35 -0.9(5) . . . . ?
C34 S1 N1 C20 -71.6(2) . . . . ?
C34 S1 N1 C26 84.3(3) . . . . ?
C34 C36 C19 C37 0.2(5) . . . . ?
C34 C39 C43 C37 -0.3(6) . . . . ?
C36 C34 C39 C43 1.0(5) . . . . ?
C38 C42 C2 C13 -0.9(5) . . . . ?
C38 C44 C27 O10 179.6(3) . . . . ?
C38 C44 C27 C13 0.5(5) . . . . ?
C40 C16 C46 C9 -0.9(5) . . . . ?
C42 C4 C6 C1 172.4(3) . . . . ?
C42 C4 C6 C12 -8.7(4) . . . . ?
C42 C38 C44 C27 -1.6(5) . . . . ?
C44 C38 C42 C4 176.0(3) . . . . ?
C44 C38 C42 C2 1.8(5) . . . . ?
C46 C16 C40 C15 0.6(5) . . . . ?
C48 C24 C28 O8 -3.1(4) . . . . ?
C48 C24 C28 N6 176.3(3) . . . . ?
C50 C33 C35 C7 1.5(6) . . . . ?
C25 C18 C31 C21 0.0(5) . . . . ?
C27 C13 C2 C42 -0.1(5) . . . . ?
C7 C12 C32 C50 -0.1(5) . . . . ?
C15 C29 C9 C46 0.4(5) . . . . ?
C31 C18 C25 C41 -0.5(5) . . . . ?
C2 C13 C27 O10 -178.8(3) . . . . ?
C2 C13 C27 C44 0.3(5) . . . . ?
C17 C1 C6 C4 -179.1(3) . . . . ?
C17 C1 C6 C12 2.0(5) . . . . ?
C17 C1 C14 O6 3.4(5) . . . . ?
C17 C1 C14 N4 -174.8(3) . . . . ?
C9 C29 C15 C40 -0.6(5) . . . . ?
C19 C37 C43 C39 -0.5(6) . . . . ?
C39 C34 C36 C19 -1.0(5) . . . . ?
O9 N5 C37 C19 174.0(4) . . . . ?
O9 N5 C37 C43 -5.7(6) . . . . ?
C41 C5 C21 C31 -1.9(6) . . . . ?
C21 C5 C41 C25 1.4(6) . . . . ?
C43 C37 C19 C36 0.6(6) . . . . ?
C11 O10 C27 C44 -3.2(5) . . . . ?
C11 O10 C27 C13 175.9(4) . . . . ?
C45 O5 C33 C50 0.9(6) . . . . ?
C45 O5 C33 C35 -178.8(5) . . . . ?
C23 O3 C29 C15 175.6(4) . . . . ?
C23 O3 C29 C9 -4.7(6) . . . . ?
C47 O2 C5 C41 8.7(7) . . . . ?
C47 O2 C5 C21 -172.9(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.223 0.000 0.000 205.8 33.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 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_ov_vp-37_auto
_database_code_depnum_ccdc_archive 'CCDC 2298730'
loop_
_audit_author_name
_audit_author_address
'Vipin Kumar'
;Banaras Hindu University
India
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_audit_creation_date             2023-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H40 N8 O10 S'
_chemical_formula_sum            'C46 H42.50 N8 O10.50 S'
_chemical_formula_weight         907.44
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.29667(11)
_cell_length_b                   12.50697(11)
_cell_length_c                   16.65629(15)
_cell_angle_alpha                82.1895(7)
_cell_angle_beta                 74.1486(8)
_cell_angle_gamma                78.7063(8)
_cell_volume                     2211.51(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             949
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51679
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.152
_diffrn_reflns_theta_min         2.768
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6607
_reflns_number_total             8038
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.456
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0044(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0938
_refine_ls_restrained_S_all      1.889
_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)+(0.1170P)²+0.5626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3174
_refine_ls_wR_factor_ref         0.3238
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C30(H30A,H30B), C44(H44A,H44B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C32(H32), C36(H36), C38(H38), C42(H42), C11(H11), C3(H3),
 C13(H13), C27(H27), C29(H29), C15(H15), C2(H2), C33(H33), C17(H17), C35(H35),
 C9(H9), C37(H37), C19(H19), C5(H5)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
S10 S 0.49599(10) 0.63278(8) 0.24342(7) 0.0603(4) Uani 1 1 d . . . . .
O11 O 0.2106(3) 0.6554(3) 0.49943(19) 0.0705(8) Uani 1 1 d . . . . .
N1 N 0.3855(3) 0.7371(3) 0.2453(2) 0.0540(8) Uani 1 1 d . . . . .
O4 O 0.1658(4) -0.0005(2) 0.4580(2) 0.0750(9) Uani 1 1 d . . . . .
N4 N 0.1253(3) 0.6254(3) 0.31805(19) 0.0514(8) Uani 1 1 d . . . . .
O6 O 0.5548(3) 0.8769(3) 0.0255(2) 0.0757(9) Uani 1 1 d . . . . .
N6 N 0.4489(3) 0.9441(3) 0.1483(2) 0.0551(8) Uani 1 1 d . . . . .
N8 N 0.1677(3) 0.6654(3) 0.3735(2) 0.0517(8) Uani 1 1 d . . . . .
N2 N 0.1707(3) 0.5003(3) 0.4600(2) 0.0550(8) Uani 1 1 d . . . . .
O8 O 0.4508(4) 1.2746(3) 0.4976(2) 0.0805(10) Uani 1 1 d . . . . .
O10 O 0.4780(4) 0.5784(3) 0.3261(2) 0.0815(10) Uani 1 1 d . . . . .
O5 O 0.5043(3) 0.5741(3) 0.1743(2) 0.0796(10) Uani 1 1 d . . . . .
N5 N 0.6577(4) 0.9670(3) 0.0887(2) 0.0622(9) Uani 1 1 d . . . . .
N3 N 0.4379(3) 1.0033(3) 0.2122(2) 0.0559(8) Uani 1 1 d . . . . .
O3 O 1.0970(3) 1.1441(4) 0.1706(2) 0.0887(11) Uani 1 1 d . . . . .
O7 O -0.1011(4) 0.4115(3) 0.0902(3) 0.0968(12) Uani 1 1 d . . . . .
C45 C 0.1057(4) 0.5240(3) 0.3324(2) 0.0497(9) Uani 1 1 d . . . . .
C4 C 0.1374(3) 0.3374(3) 0.4186(2) 0.0499(9) Uani 1 1 d . . . . .
C6 C 0.1372(3) 0.4568(3) 0.4049(2) 0.0486(8) Uani 1 1 d . . . . .
C8 C 0.1837(4) 0.6096(3) 0.4492(2) 0.0543(9) Uani 1 1 d . . . . .
C10 C 0.1528(4) 0.1105(3) 0.4501(3) 0.0565(9) Uani 1 1 d . . . . .
C12 C 0.0495(4) 0.4901(3) 0.2713(2) 0.0520(9) Uani 1 1 d . . . . .
C14 C 0.1220(4) 0.2871(3) 0.4999(2) 0.0523(9) Uani 1 1 d . . . . .
H14 H 0.106975 0.329780 0.544393 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5134(4) 1.1072(3) 0.2889(3) 0.0559(9) Uani 1 1 d . . . . .
C18 C 0.4722(4) 1.2254(3) 0.4266(3) 0.0610(10) Uani 1 1 d . . . . .
C20 C 0.5347(4) 1.0427(3) 0.2158(2) 0.0551(10) Uani 1 1 d . . . . .
C22 C 0.6511(4) 1.0212(3) 0.1525(3) 0.0572(10) Uani 1 1 d . . . . .
C24 C 0.5546(4) 0.9276(3) 0.0829(3) 0.0575(10) Uani 1 1 d . . . . .
C26 C 0.1286(4) 0.1751(3) 0.5156(3) 0.0573(10) Uani 1 1 d . . . . .
H26 H 0.116846 0.143128 0.570384 0.069 Uiso 1 1 calc R U . . .
C28 C 0.1872(4) 0.7788(3) 0.3540(3) 0.0560(10) Uani 1 1 d . . . . .
H28A H 0.150068 0.818020 0.403657 0.067 Uiso 1 1 calc R U . . .
H28B H 0.145179 0.812978 0.311086 0.067 Uiso 1 1 calc R U . . .
C30 C 0.3242(4) 0.7886(3) 0.3237(3) 0.0567(10) Uani 1 1 d . . . . .
H30A H 0.332161 0.865360 0.315047 0.068 Uiso 1 1 calc R U . . .
H30B H 0.366181 0.754329 0.366521 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4541(4) 1.1172(3) 0.4373(3) 0.0605(10) Uani 1 1 d . . . . .
H32 H 0.428240 1.083622 0.490991 0.073 Uiso 1 1 calc R U . . .
C34 C 0.7670(4) 1.0556(3) 0.1567(3) 0.0595(10) Uani 1 1 d . . . . .
C36 C 0.1029(4) 0.5079(3) 0.1855(3) 0.0591(10) Uani 1 1 d . . . . .
H36 H 0.175316 0.538663 0.167139 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4742(4) 1.0595(3) 0.3689(3) 0.0579(10) Uani 1 1 d . . . . .
H38 H 0.461183 0.987286 0.376819 0.069 Uiso 1 1 calc R U . . .
C40 C 0.6376(4) 0.6850(3) 0.2225(3) 0.0593(10) Uani 1 1 d . . . . .
C42 C -0.0587(4) 0.4449(4) 0.2966(3) 0.0605(10) Uani 1 1 d . . . . .
H42 H -0.095861 0.432567 0.353424 0.073 Uiso 1 1 calc R U . . .
N7 N 0.9778(6) 0.7993(5) 0.1776(6) 0.112(2) Uani 1 1 d . . . . .
C44 C 0.3465(4) 0.7796(3) 0.1681(2) 0.0567(10) Uani 1 1 d . . . . .
H44A H 0.266057 0.759583 0.172692 0.068 Uiso 1 1 calc R U . . .
H44B H 0.405930 0.744336 0.121475 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1602(4) 0.2702(3) 0.3529(3) 0.0581(10) Uani 1 1 d . . . . .
H11 H 0.169741 0.302122 0.298197 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3366(4) 0.9019(3) 0.1490(3) 0.0588(10) Uani 1 1 d . . . . .
H23A H 0.318534 0.921648 0.094703 0.071 Uiso 1 1 calc R U . . .
H23B H 0.266892 0.937169 0.190428 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8560(4) 1.0771(4) 0.0838(3) 0.0653(11) Uani 1 1 d . . . . .
H3 H 0.841155 1.071365 0.032395 0.078 Uiso 1 1 calc R U . . .
C25 C 0.9911(5) 1.1147(4) 0.1603(3) 0.0702(12) Uani 1 1 d . . . . .
C13 C 0.0500(5) 0.4805(4) 0.1285(3) 0.0688(12) Uani 1 1 d . . . . .
H13 H 0.086962 0.492405 0.071568 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5084(5) 1.2755(4) 0.3460(3) 0.0712(12) Uani 1 1 d . . . . .
H27 H 0.518831 1.348492 0.337862 0.085 Uiso 1 1 calc R U . . .
C7 C -0.0567(5) 0.4359(4) 0.1540(3) 0.0670(12) Uani 1 1 d . . . . .
O2 O 0.9950(5) 0.8437(4) 0.2341(5) 0.139(2) Uani 1 1 d . . . . .
C29 C 0.1686(4) 0.1593(3) 0.3678(3) 0.0622(10) Uani 1 1 d . . . . .
H29 H 0.184801 0.116203 0.323446 0.075 Uiso 1 1 calc R U . . .
O9 O 1.0520(6) 0.7876(6) 0.1107(5) 0.149(3) Uani 1 1 d . . . . .
C15 C -0.1121(4) 0.4179(4) 0.2380(3) 0.0663(11) Uani 1 1 d . . . . .
H15 H -0.184997 0.387722 0.255412 0.080 Uiso 1 1 calc R U . . .
C31 C 0.8580(5) 0.7596(4) 0.1930(4) 0.0818(16) Uani 1 1 d . . . . .
C2 C 0.7197(5) 0.6792(4) 0.1453(3) 0.0690(12) Uani 1 1 d . . . . .
H2 H 0.700042 0.650682 0.102720 0.083 Uiso 1 1 calc R U . . .
C33 C 0.9680(5) 1.1073(4) 0.0857(3) 0.0702(12) Uani 1 1 d . . . . .
H33 H 1.026397 1.122305 0.035942 0.084 Uiso 1 1 calc R U . . .
C17 C 0.5286(5) 1.2162(4) 0.2788(3) 0.0696(12) Uani 1 1 d . . . . .
H17 H 0.553156 1.249753 0.224925 0.084 Uiso 1 1 calc R U . . .
C35 C 0.7942(5) 1.0641(4) 0.2320(3) 0.0749(13) Uani 1 1 d . . . . .
H35 H 0.736513 1.049126 0.282116 0.090 Uiso 1 1 calc R U . . .
C9 C 0.9034(5) 1.0941(5) 0.2342(3) 0.0796(14) Uani 1 1 d . . . . .
H9 H 0.918657 1.100445 0.285372 0.096 Uiso 1 1 calc R U . . .
C37 C 0.8323(5) 0.7158(4) 0.1305(4) 0.0805(15) Uani 1 1 d . . . . .
H37 H 0.889654 0.710567 0.078605 0.097 Uiso 1 1 calc R U . . .
C19 C 0.6647(5) 0.7302(5) 0.2865(4) 0.0796(14) Uani 1 1 d . . . . .
H19 H 0.608290 0.734817 0.338792 0.096 Uiso 1 1 calc R U . . .
C39 C 0.1636(12) -0.0560(6) 0.5387(5) 0.090(2) Uani 1 1 d . . . . .
C5 C 0.7761(6) 0.7677(5) 0.2706(4) 0.0921(18) Uani 1 1 d . . . . .
H5 H 0.795828 0.798312 0.312195 0.111 Uiso 1 1 calc R U . . .
C41 C 0.4686(7) 1.3848(4) 0.4894(4) 0.0880(17) Uani 1 1 d . . . . .
H41A H 0.416710 1.428586 0.456042 0.132 Uiso 1 1 calc R U . . .
H41B H 0.554530 1.389286 0.462698 0.132 Uiso 1 1 calc R U . . .
H41C H 0.446708 1.411326 0.543866 0.132 Uiso 1 1 calc R U . . .
C21 C 1.1850(6) 1.1781(6) 0.0997(4) 0.0967(18) Uani 1 1 d . . . . .
H21A H 1.210094 1.122853 0.060831 0.145 Uiso 1 1 calc R U . . .
H21B H 1.256464 1.189760 0.115870 0.145 Uiso 1 1 calc R U . . .
H21C H 1.148867 1.245165 0.073623 0.145 Uiso 1 1 calc R U . . .
C43 C -0.2164(6) 0.3702(5) 0.1127(5) 0.0966(18) Uani 1 1 d . . . . .
H43A H -0.238377 0.360036 0.062783 0.145 Uiso 1 1 calc R U . . .
H43B H -0.280911 0.421412 0.144559 0.145 Uiso 1 1 calc R U . . .
H43C H -0.207313 0.301372 0.145704 0.145 Uiso 1 1 calc R U . . .
H39A H 0.241(6) -0.041(5) 0.547(4) 0.093(19) Uiso 1 1 d . . . . .
H39B H 0.186(6) -0.135(5) 0.542(4) 0.093(17) Uiso 1 1 d . . . . .
H39C H 0.106(9) -0.050(8) 0.560(6) 0.13(4) Uiso 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
S10 N1 1.617(4) . ?
S10 O10 1.430(4) . ?
S10 O5 1.419(3) . ?
S10 C40 1.775(5) . ?
O11 C8 1.208(5) . ?
N1 C30 1.469(5) . ?
N1 C44 1.469(5) . ?
O4 C10 1.358(5) . ?
O4 C39 1.422(7) . ?
N4 N8 1.340(4) . ?
N4 C45 1.308(5) . ?
O6 C24 1.215(5) . ?
N6 N3 1.343(5) . ?
N6 C24 1.382(5) . ?
N6 C23 1.463(5) . ?
N8 C8 1.394(5) . ?
N8 C28 1.458(5) . ?
N2 C6 1.299(5) . ?
N2 C8 1.385(5) . ?
O8 C18 1.348(5) . ?
O8 C41 1.415(6) . ?
N5 C22 1.313(5) . ?
N5 C24 1.382(6) . ?
N3 C20 1.303(5) . ?
O3 C25 1.376(6) . ?
O3 C21 1.397(7) . ?
O7 C7 1.383(5) . ?
O7 C43 1.431(7) . ?
C45 C6 1.462(5) . ?
C45 C12 1.481(5) . ?
C4 C6 1.480(5) . ?
C4 C14 1.394(5) . ?
C4 C11 1.407(6) . ?
C10 C26 1.382(6) . ?
C10 C29 1.402(6) . ?
C12 C36 1.397(6) . ?
C12 C42 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C26 1.381(6) . ?
C16 C20 1.490(6) . ?
C16 C38 1.376(6) . ?
C16 C17 1.389(6) . ?
C18 C32 1.388(6) . ?
C18 C27 1.391(6) . ?
C20 C22 1.448(6) . ?
C22 C34 1.478(6) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C30 1.514(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C38 1.374(6) . ?
C34 C3 1.381(6) . ?
C34 C35 1.392(7) . ?
C36 H36 0.9300 . ?
C36 C13 1.362(6) . ?
C38 H38 0.9300 . ?
C40 C2 1.367(7) . ?
C40 C19 1.399(6) . ?
C42 H42 0.9300 . ?
C42 C15 1.387(6) . ?
N7 O2 1.231(9) . ?
N7 O9 1.205(10) . ?
N7 C31 1.477(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C23 1.508(6) . ?
C11 H11 0.9300 . ?
C11 C29 1.365(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C33 1.399(7) . ?
C25 C33 1.356(7) . ?
C25 C9 1.383(7) . ?
C13 H13 0.9300 . ?
C13 C7 1.365(7) . ?
C27 H27 0.9300 . ?
C27 C17 1.370(6) . ?
C7 C15 1.375(7) . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C31 C37 1.359(8) . ?
C31 C5 1.372(9) . ?
C2 H2 0.9300 . ?
C2 C37 1.384(7) . ?
C33 H33 0.9300 . ?
C17 H17 0.9300 . ?
C35 H35 0.9300 . ?
C35 C9 1.370(7) . ?
C9 H9 0.9300 . ?
C37 H37 0.9300 . ?
C19 H19 0.9300 . ?
C19 C5 1.375(8) . ?
C39 H39A 0.97(7) . ?
C39 H39B 0.97(7) . ?
C39 H39C 0.65(9) . ?
C5 H5 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S10 C40 106.86(18) . . ?
O10 S10 N1 107.8(2) . . ?
O10 S10 C40 106.3(2) . . ?
O5 S10 N1 108.30(19) . . ?
O5 S10 O10 120.1(2) . . ?
O5 S10 C40 106.7(2) . . ?
C30 N1 S10 120.2(3) . . ?
C30 N1 C44 120.3(3) . . ?
C44 N1 S10 119.5(3) . . ?
C10 O4 C39 118.1(4) . . ?
C45 N4 N8 118.2(3) . . ?
N3 N6 C24 124.0(3) . . ?
N3 N6 C23 115.2(3) . . ?
C24 N6 C23 120.7(3) . . ?
N4 N8 C8 124.6(3) . . ?
N4 N8 C28 115.4(3) . . ?
C8 N8 C28 119.7(3) . . ?
C6 N2 C8 121.0(3) . . ?
C18 O8 C41 117.5(4) . . ?
C22 N5 C24 120.2(4) . . ?
C20 N3 N6 118.4(3) . . ?
C25 O3 C21 118.8(5) . . ?
C7 O7 C43 118.0(5) . . ?
N4 C45 C6 119.4(3) . . ?
N4 C45 C12 114.2(3) . . ?
C6 C45 C12 126.4(3) . . ?
C14 C4 C6 118.8(3) . . ?
C14 C4 C11 117.9(3) . . ?
C11 C4 C6 123.2(3) . . ?
N2 C6 C45 120.4(3) . . ?
N2 C6 C4 116.6(3) . . ?
C45 C6 C4 123.0(3) . . ?
O11 C8 N8 120.4(4) . . ?
O11 C8 N2 124.0(4) . . ?
N2 C8 N8 115.6(3) . . ?
O4 C10 C26 125.1(4) . . ?
O4 C10 C29 115.2(4) . . ?
C26 C10 C29 119.7(4) . . ?
C36 C12 C45 119.9(4) . . ?
C42 C12 C45 121.8(4) . . ?
C42 C12 C36 118.3(4) . . ?
C4 C14 H14 119.4 . . ?
C26 C14 C4 121.1(4) . . ?
C26 C14 H14 119.4 . . ?
C38 C16 C20 119.8(3) . . ?
C17 C16 C20 121.8(4) . . ?
C17 C16 C38 118.4(4) . . ?
O8 C18 C32 115.8(4) . . ?
O8 C18 C27 124.8(4) . . ?
C32 C18 C27 119.4(4) . . ?
N3 C20 C16 114.5(3) . . ?
N3 C20 C22 120.0(4) . . ?
C22 C20 C16 125.5(4) . . ?
N5 C22 C20 120.2(4) . . ?
N5 C22 C34 117.1(4) . . ?
C20 C22 C34 122.7(4) . . ?
O6 C24 N6 119.8(4) . . ?
O6 C24 N5 123.3(4) . . ?
N6 C24 N5 116.8(4) . . ?
C10 C26 C14 120.1(4) . . ?
C10 C26 H26 119.9 . . ?
C14 C26 H26 119.9 . . ?
N8 C28 H28A 109.1 . . ?
N8 C28 H28B 109.1 . . ?
N8 C28 C30 112.4(3) . . ?
H28A C28 H28B 107.9 . . ?
C30 C28 H28A 109.1 . . ?
C30 C28 H28B 109.1 . . ?
N1 C30 C28 112.4(3) . . ?
N1 C30 H30A 109.1 . . ?
N1 C30 H30B 109.1 . . ?
C28 C30 H30A 109.1 . . ?
C28 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C18 C32 H32 119.8 . . ?
C38 C32 C18 120.3(4) . . ?
C38 C32 H32 119.8 . . ?
C3 C34 C22 119.9(4) . . ?
C3 C34 C35 117.2(4) . . ?
C35 C34 C22 122.9(4) . . ?
C12 C36 H36 119.7 . . ?
C13 C36 C12 120.6(4) . . ?
C13 C36 H36 119.7 . . ?
C16 C38 H38 119.5 . . ?
C32 C38 C16 120.9(4) . . ?
C32 C38 H38 119.5 . . ?
C2 C40 S10 120.2(4) . . ?
C2 C40 C19 120.7(5) . . ?
C19 C40 S10 119.1(4) . . ?
C12 C42 H42 119.7 . . ?
C12 C42 C15 120.6(4) . . ?
C15 C42 H42 119.7 . . ?
O2 N7 O9 123.9(7) . . ?
O2 N7 C31 117.6(8) . . ?
O9 N7 C31 118.5(8) . . ?
N1 C44 H44A 108.7 . . ?
N1 C44 H44B 108.7 . . ?
N1 C44 C23 114.4(3) . . ?
H44A C44 H44B 107.6 . . ?
C23 C44 H44A 108.7 . . ?
C23 C44 H44B 108.7 . . ?
C4 C11 H11 119.3 . . ?
C29 C11 C4 121.3(4) . . ?
C29 C11 H11 119.3 . . ?
N6 C23 C44 114.1(3) . . ?
N6 C23 H23A 108.7 . . ?
N6 C23 H23B 108.7 . . ?
C44 C23 H23A 108.7 . . ?
C44 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C34 C3 H3 119.4 . . ?
C34 C3 C33 121.3(4) . . ?
C33 C3 H3 119.4 . . ?
O3 C25 C33 125.4(4) . . ?
O3 C25 C9 114.5(5) . . ?
C9 C25 C33 120.1(5) . . ?
C36 C13 H13 119.7 . . ?
C36 C13 C7 120.7(4) . . ?
C7 C13 H13 119.7 . . ?
C18 C27 H27 120.4 . . ?
C17 C27 C18 119.3(4) . . ?
C17 C27 H27 120.4 . . ?
O7 C7 C13 115.2(4) . . ?
O7 C7 C15 124.5(5) . . ?
C15 C7 C13 120.2(4) . . ?
C10 C29 H29 120.1 . . ?
C11 C29 C10 119.8(4) . . ?
C11 C29 H29 120.1 . . ?
C42 C15 H15 120.2 . . ?
C7 C15 C42 119.5(4) . . ?
C7 C15 H15 120.2 . . ?
C37 C31 N7 119.4(7) . . ?
C5 C31 N7 118.6(7) . . ?
C5 C31 C37 122.0(5) . . ?
C40 C2 H2 120.1 . . ?
C40 C2 C37 119.8(5) . . ?
C37 C2 H2 120.1 . . ?
C3 C33 H33 120.1 . . ?
C25 C33 C3 119.8(4) . . ?
C25 C33 H33 120.1 . . ?
C16 C17 H17 119.1 . . ?
C27 C17 C16 121.7(4) . . ?
C27 C17 H17 119.1 . . ?
C34 C35 H35 119.1 . . ?
C9 C35 C34 121.8(4) . . ?
C9 C35 H35 119.1 . . ?
C25 C9 H9 120.1 . . ?
C35 C9 C25 119.8(5) . . ?
C35 C9 H9 120.1 . . ?
C31 C37 C2 119.1(5) . . ?
C31 C37 H37 120.4 . . ?
C2 C37 H37 120.4 . . ?
C40 C19 H19 120.6 . . ?
C40 C19 C5 118.9(5) . . ?
C5 C19 H19 120.6 . . ?
O4 C39 H39A 100(4) . . ?
O4 C39 H39B 117(4) . . ?
O4 C39 H39C 106(9) . . ?
H39A C39 H39B 97(5) . . ?
H39A C39 H39C 135(10) . . ?
H39B C39 H39C 102(9) . . ?
C31 C5 C19 119.4(5) . . ?
C31 C5 H5 120.3 . . ?
C19 C5 H5 120.3 . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
O7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S10 N1 C30 C28 -116.0(4) . . . . ?
S10 N1 C44 C23 -131.7(3) . . . . ?
S10 C40 C2 C37 -177.2(3) . . . . ?
S10 C40 C19 C5 178.1(4) . . . . ?
N1 S10 C40 C2 -105.8(4) . . . . ?
N1 S10 C40 C19 75.4(4) . . . . ?
N1 C44 C23 N6 53.0(5) . . . . ?
O4 C10 C26 C14 177.4(4) . . . . ?
O4 C10 C29 C11 -178.5(4) . . . . ?
N4 N8 C8 O11 -172.6(4) . . . . ?
N4 N8 C8 N2 9.4(6) . . . . ?
N4 N8 C28 C30 -106.2(4) . . . . ?
N4 C45 C6 N2 7.9(5) . . . . ?
N4 C45 C6 C4 -169.9(3) . . . . ?
N4 C45 C12 C36 51.0(5) . . . . ?
N4 C45 C12 C42 -126.2(4) . . . . ?
N6 N3 C20 C16 -180.0(3) . . . . ?
N6 N3 C20 C22 -0.7(6) . . . . ?
N8 N4 C45 C6 -3.5(5) . . . . ?
N8 N4 C45 C12 175.4(3) . . . . ?
N8 C28 C30 N1 62.5(5) . . . . ?
O8 C18 C32 C38 -179.6(4) . . . . ?
O8 C18 C27 C17 179.3(5) . . . . ?
O10 S10 N1 C30 25.9(3) . . . . ?
O10 S10 N1 C44 -153.8(3) . . . . ?
O10 S10 C40 C2 139.2(4) . . . . ?
O10 S10 C40 C19 -39.5(4) . . . . ?
O5 S10 N1 C30 157.3(3) . . . . ?
O5 S10 N1 C44 -22.4(4) . . . . ?
O5 S10 C40 C2 9.9(4) . . . . ?
O5 S10 C40 C19 -168.9(4) . . . . ?
N5 C22 C34 C3 29.4(6) . . . . ?
N5 C22 C34 C35 -148.3(4) . . . . ?
N3 N6 C24 O6 -176.7(4) . . . . ?
N3 N6 C24 N5 6.0(6) . . . . ?
N3 N6 C23 C44 -109.9(4) . . . . ?
N3 C20 C22 N5 3.7(6) . . . . ?
N3 C20 C22 C34 -174.8(4) . . . . ?
O3 C25 C33 C3 -179.6(5) . . . . ?
O3 C25 C9 C35 180.0(5) . . . . ?
O7 C7 C15 C42 179.6(4) . . . . ?
C45 N4 N8 C8 -5.2(5) . . . . ?
C45 N4 N8 C28 -179.8(3) . . . . ?
C45 C12 C36 C13 -177.7(4) . . . . ?
C45 C12 C42 C15 177.4(4) . . . . ?
C4 C14 C26 C10 1.0(6) . . . . ?
C4 C11 C29 C10 0.8(7) . . . . ?
C6 N2 C8 O11 177.5(4) . . . . ?
C6 N2 C8 N8 -4.6(5) . . . . ?
C6 C45 C12 C36 -130.2(4) . . . . ?
C6 C45 C12 C42 52.6(6) . . . . ?
C6 C4 C14 C26 -176.3(4) . . . . ?
C6 C4 C11 C29 175.2(4) . . . . ?
C8 N8 C28 C30 78.9(4) . . . . ?
C8 N2 C6 C45 -3.4(6) . . . . ?
C8 N2 C6 C4 174.5(3) . . . . ?
C12 C45 C6 N2 -170.9(4) . . . . ?
C12 C45 C6 C4 11.4(6) . . . . ?
C12 C36 C13 C7 0.4(7) . . . . ?
C12 C42 C15 C7 0.2(7) . . . . ?
C14 C4 C6 N2 25.9(5) . . . . ?
C14 C4 C6 C45 -156.2(4) . . . . ?
C14 C4 C11 C29 -0.8(6) . . . . ?
C16 C20 C22 N5 -177.1(4) . . . . ?
C16 C20 C22 C34 4.4(6) . . . . ?
C18 C32 C38 C16 0.5(7) . . . . ?
C18 C27 C17 C16 0.3(8) . . . . ?
C20 C16 C38 C32 179.9(4) . . . . ?
C20 C16 C17 C27 179.7(5) . . . . ?
C20 C22 C34 C3 -152.1(4) . . . . ?
C20 C22 C34 C35 30.2(6) . . . . ?
C22 N5 C24 O6 -180.0(4) . . . . ?
C22 N5 C24 N6 -2.7(6) . . . . ?
C22 C34 C3 C33 -178.5(4) . . . . ?
C22 C34 C35 C9 178.6(5) . . . . ?
C24 N6 N3 C20 -4.2(6) . . . . ?
C24 N6 C23 C44 73.6(5) . . . . ?
C24 N5 C22 C20 -1.8(6) . . . . ?
C24 N5 C22 C34 176.8(4) . . . . ?
C26 C10 C29 C11 0.0(7) . . . . ?
C28 N8 C8 O11 1.8(6) . . . . ?
C28 N8 C8 N2 -176.2(3) . . . . ?
C30 N1 C44 C23 48.6(5) . . . . ?
C32 C18 C27 C17 -1.7(7) . . . . ?
C34 C3 C33 C25 0.7(7) . . . . ?
C34 C35 C9 C25 -1.2(9) . . . . ?
C36 C12 C42 C15 0.2(6) . . . . ?
C36 C13 C7 O7 -179.9(4) . . . . ?
C36 C13 C7 C15 -0.1(7) . . . . ?
C38 C16 C20 N3 57.5(5) . . . . ?
C38 C16 C20 C22 -121.7(5) . . . . ?
C38 C16 C17 C27 1.5(7) . . . . ?
C40 S10 N1 C30 -88.1(3) . . . . ?
C40 S10 N1 C44 92.2(3) . . . . ?
C40 C2 C37 C31 -1.5(7) . . . . ?
C40 C19 C5 C31 -0.3(8) . . . . ?
C42 C12 C36 C13 -0.5(6) . . . . ?
N7 C31 C37 C2 -179.7(4) . . . . ?
N7 C31 C5 C19 -179.4(5) . . . . ?
C44 N1 C30 C28 63.7(5) . . . . ?
C11 C4 C6 N2 -150.0(4) . . . . ?
C11 C4 C6 C45 27.8(6) . . . . ?
C11 C4 C14 C26 -0.1(6) . . . . ?
C23 N6 N3 C20 179.5(3) . . . . ?
C23 N6 C24 O6 -0.5(6) . . . . ?
C23 N6 C24 N5 -177.9(3) . . . . ?
C3 C34 C35 C9 0.9(7) . . . . ?
C13 C7 C15 C42 -0.3(7) . . . . ?
C27 C18 C32 C38 1.3(7) . . . . ?
O2 N7 C31 C37 176.2(5) . . . . ?
O2 N7 C31 C5 -4.1(7) . . . . ?
C29 C10 C26 C14 -0.9(6) . . . . ?
O9 N7 C31 C37 -3.1(8) . . . . ?
O9 N7 C31 C5 176.7(6) . . . . ?
C2 C40 C19 C5 -0.7(8) . . . . ?
C33 C25 C9 C35 1.2(8) . . . . ?
C17 C16 C20 N3 -120.7(5) . . . . ?
C17 C16 C20 C22 60.0(6) . . . . ?
C17 C16 C38 C32 -1.9(7) . . . . ?
C35 C34 C3 C33 -0.7(7) . . . . ?
C9 C25 C33 C3 -1.0(8) . . . . ?
C37 C31 C5 C19 0.3(9) . . . . ?
C19 C40 C2 C37 1.6(7) . . . . ?
C39 O4 C10 C26 -4.7(9) . . . . ?
C39 O4 C10 C29 173.7(7) . . . . ?
C5 C31 C37 C2 0.6(8) . . . . ?
C41 O8 C18 C32 179.8(5) . . . . ?
C41 O8 C18 C27 -1.2(7) . . . . ?
C21 O3 C25 C33 5.6(8) . . . . ?
C21 O3 C25 C9 -173.1(5) . . . . ?
C43 O7 C7 C13 -176.6(5) . . . . ?
C43 O7 C7 C15 3.6(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_VP-35_auto
_database_code_depnum_ccdc_archive 'CCDC 2300044'
loop_
_audit_author_name
_audit_author_address
'Vipin Kumar' 'Banaras Hindu University'
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_chemical_formula_moiety         '2(C40 H32 N8 O6 S)'
_chemical_formula_sum            'C80 H64 N16 O12 S2'
_chemical_formula_weight         1505.632
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   19.8963(9)
_cell_length_b                   23.786(1)
_cell_length_c                   17.7301(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.279(5)
_cell_angle_gamma                90
_cell_volume                     8094.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16186
_cell_measurement_theta_max      54.1640
_cell_measurement_theta_min      3.4700
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             3149.505
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9422
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            109009
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9422
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.17
_diffrn_reflns_theta_min         2.96
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9422
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  30.00   0.50    2.14    --  -40.58  19.00 -38.00  106
  2  ω    -68.00 -22.00   0.50    2.14    --  -40.58 -19.00 153.00   92
  3  ω   -110.00 -72.00   0.50    2.14    --  -40.58 -19.00 153.00   76
  4  ω     22.00  93.00   0.50    2.14    --   40.58  19.00 -38.00  142
  5  ω   -133.00-107.00   0.50    8.55    --  -82.50 -19.00 153.00   52
  6  ω    101.00 126.00   0.50    8.55    --   96.35  19.00 -38.00   50
  7  ω    -30.00  27.00   0.50    2.14    --  -40.58  25.00-150.00  114
  8  ω   -106.00 -61.00   0.50    2.14    --  -40.58-138.00 -90.00   90
  9  ω    -51.00 -22.00   0.50    2.14    --  -40.58 -50.00  30.00   58
 10  ω    -58.00 -17.00   0.50    2.14    --  -40.58 -64.00  30.00   82
 11  ω    -39.00 -14.00   0.50    2.14    --  -40.58 -77.00  60.00   50
 12  ω    -22.00  10.00   0.50    2.14    --  -40.58  12.00 -60.00   64
 13  ω   -105.00 -80.00   0.50    2.14    --  -40.58 -38.00  60.00   50
 14  ω   -101.00 -74.00   0.50    2.14    --  -40.58 -77.00  30.00   54
 15  ω    -43.00 -17.00   0.50    2.14    --  -40.58 -64.00  60.00   52
 16  ω    -50.00 -15.00   0.50    2.14    --  -40.58 -77.00 -30.00   70
 17  ω    -52.00 -25.00   0.50    2.14    --  -40.58 -38.00  60.00   54
 18  ω   -108.00 -72.00   0.50    2.14    --  -40.58 -77.00 -30.00   72
 19  ω    -51.00 -25.00   0.50    2.14    --  -40.58 -77.00  30.00   52
 20  ω   -106.00 -68.00   0.50    2.14    --  -40.58-138.00 -30.00   76
 21  ω    -22.00  15.00   0.50    2.14    --   40.58 -19.00 153.00   74
 22  ω     46.00 102.00   0.50    2.14    --   40.58  38.00 150.00  112
 23  ω     17.00  76.00   0.50    2.14    --   40.58-104.00 -60.00  118
 24  ω     23.00  60.00   0.50    2.14    --   40.58  50.00  60.00   74
 25  ω     15.00  40.00   0.50    2.14    --   40.58  77.00  60.00   50
 26  ω     15.00  62.00   0.50    2.14    --   40.58-104.00 150.00   94
 27  ω     16.00  49.00   0.50    2.14    --   40.58  77.00   0.00   66
 28  ω     79.00 104.00   0.50    2.14    --   40.58  77.00   0.00   50
 29  ω     71.00 103.00   0.50    2.14    --   40.58  77.00  30.00   64
 30  ω     29.00  55.00   0.50    2.14    --   40.58  64.00  90.00   52
 31  ω     26.00  53.00   0.50    2.14    --   40.58  38.00  30.00   54
 32  ω     13.00  39.00   0.50    2.14    --   40.58  85.00 100.12   52
 33  ω     10.00  36.00   0.50    2.14    --   40.58  88.00  52.65   52
 34  ω     40.00  85.00   0.50    2.14    --   40.58-138.00 -60.00   90
 35  ω     12.00  38.00   0.50    2.14    --   40.58  85.00  80.00   52
 36  ω     17.00  42.00   0.50    2.14    --   40.58  77.00  30.00   50
 37  ω    -79.00 -53.00   0.50    8.55    --  -82.50 -83.00  41.22   52
 38  ω    -81.00 -55.00   0.50    8.55    --  -82.50 -77.00 120.00   52
 39  ω    -85.00 -54.00   0.50    8.55    --  -82.50 -82.00 116.25   62
 40  ω   -144.00-117.00   0.50    8.55    --  -82.50 -82.00 116.25   54
 41  ω    -81.00 -55.00   0.50    8.55    --  -82.50 -79.00  55.57   52
 42  ω    -82.00 -56.00   0.50    8.55    --  -82.50 -76.00  62.76   52
 43  ω    -81.00 -55.00   0.50    8.55    --  -82.50 -80.00  -0.18   52
 44  ω    -79.00 -53.00   0.50    8.55    --  -82.50 -83.00  29.02   52
 45  ω    -81.00 -54.00   0.50    8.55    --  -82.50 -81.00  25.42   54
 46  ω    -81.00 -55.00   0.50    8.55    --  -82.50 -77.00  60.00   52
 47  ω    -50.00 -15.00   0.50    8.55    --  -82.50  68.00  60.00   70
 48  ω    -83.00 -55.00   0.50    8.55    --  -82.50 -77.00  90.00   56
 49  ω    -80.00 -54.00   0.50    8.55    --  -82.50 -80.00  79.77   52
 50  ω    -46.00 -16.00   0.50    8.55    --  -82.50  42.00 -30.00   60
 51  ω    -81.00 -54.00   0.50    8.55    --  -82.50 -81.00  44.69   54
 52  ω    -84.00 -58.00   0.50    8.55    --  -82.50 -68.00 120.00   52
 53  ω   -141.00-116.00   0.50    8.55    --  -82.50 -77.00  90.00   50
 54  ω    -84.00 -54.00   0.50    8.55    --  -82.50 -82.00 104.74   60
 55  ω    -78.00 -53.00   0.50    8.55    --  -82.50 -83.00  -0.81   50
 56  ω    -81.00 -56.00   0.50    8.55    --  -82.50 -77.00   0.00   50
 57  ω   -143.00-116.00   0.50    8.55    --  -82.50 -77.00   0.00   54
 58  ω    -80.00 -54.00   0.50    8.55    --  -82.50 -80.00  74.08   52
 59  ω   -139.00-113.00   0.50    8.55    --  -82.50 -64.00 122.48   52
 60  ω   -138.00-113.00   0.50    8.55    --  -82.50 -80.00  74.08   50
 61  ω    -91.00 -54.00   0.50    8.55    --  -82.50 -81.00  21.37   74
 62  ω    -81.00 -56.00   0.50    8.55    --  -82.50 -75.00  42.29   50
 63  ω    -81.00 -56.00   0.50    8.55    --  -82.50 -75.00   5.64   50
 64  ω    -89.00 -55.00   0.50    8.55    --  -82.50 -77.00  25.57   68
 65  ω    -81.00 -55.00   0.50    8.55    --  -82.50 -77.00  30.00   52
 66  ω    -80.00 -54.00   0.50    8.55    --  -82.50 -82.00  86.69   52
 67  ω   -105.00 -54.00   0.50    8.55    --  -82.50 -80.00   8.19  102
 68  ω    -78.00 -53.00   0.50    8.55    --  -82.50 -83.00  91.24   50
 69  ω    -79.00 -54.00   0.50    8.55    --  -82.50 -82.00 109.62   50
 70  ω    -82.00 -57.00   0.50    8.55    --  -82.50  68.00  60.00   50
 71  ω    -85.00 -56.00   0.50    8.55    --  -82.50 -76.00 112.56   58
 72  ω    -78.00 -53.00   0.50    8.55    --  -82.50 -83.00 -13.72   50
 73  ω     31.00  56.00   0.50    8.55    --   96.35 -50.00-180.00   50
 74  ω     88.00 113.00   0.50    8.55    --   96.35-117.00   0.00   50
 75  ω     40.00  66.00   0.50    8.55    --   96.35-117.00   0.00   52
 76  ω     33.00 108.00   0.50    8.55    --   96.35-117.00  90.00  150
 77  ω     43.00  69.00   0.50    8.55    --   96.35-117.00 -30.00   52
 78  ω     72.00 113.00   0.50    8.55    --   96.35  68.00 120.00   82
 79  ω    140.00 165.00   0.50    8.55    --   96.35  77.00  30.00   50
 80  ω     70.00 133.00   0.50    8.55    --   96.35  77.00  30.00  126
 81  ω     30.00  55.00   0.50    8.55    --   96.35 -50.00   0.00   50
 82  ω     33.00  64.00   0.50    8.55    --   96.35 -59.00-180.00   62
 83  ω    128.00 154.00   0.50    8.55    --   96.35  77.00  60.00   52
 84  ω     71.00  97.00   0.50    8.55    --   96.35  77.00  60.00   52
 85  ω     77.00 112.00   0.50    8.55    --   96.35  59.00  30.00   70
 86  ω     51.00  83.00   0.50    8.55    --   96.35 -68.00-120.00   64
 87  ω    110.00 157.00   0.50    8.55    --   96.35  50.00 120.00   94
 88  ω    113.00 139.00   0.50    8.55    --   96.35 117.00  30.00   52
 89  ω     76.00 102.00   0.50    8.55    --   96.35-117.00-150.00   52
 90  ω    121.00 164.00   0.50    8.55    --   96.35  77.00   0.00   86
 91  ω     70.00  96.00   0.50    8.55    --   96.35  77.00   0.00   52
 92  ω     40.00  66.00   0.50    8.55    --   96.35 -59.00 -30.00   52
 93  ω     89.00 164.00   0.50    8.55    --   96.35  33.00   0.00  150
 94  ω     72.00  98.00   0.50    8.55    --   96.35  68.00  30.00   52
 95  ω     72.00 164.00   0.50    8.55    --   96.35  68.00  90.00  184
 96  ω     28.00  99.00   0.50    8.55    --   96.35 -77.00 -60.00  142
 97  ω     73.00  98.00   0.50    8.55    --   96.35 -77.00 -30.00   50
 98  ω     73.00 123.00   0.50    8.55    --   96.35  68.00   0.00  100
 99  ω     29.00  70.00   0.50    8.55    --   96.35 -77.00 -30.00   82
100  ω    114.00 162.00   0.50    8.55    --   96.35  50.00  30.00   96
101  ω     70.00 163.00   0.50    8.55    --   96.35  77.00 120.00  186
102  ω     29.00  54.00   0.50    8.55    --   96.35 -68.00  60.00   50
103  ω     72.00 162.00   0.50    8.55    --   96.35  68.00  60.00  180
104  ω    128.00 160.00   0.50    8.55    --   96.35  77.00 -30.00   64
105  ω     31.00  56.00   0.50    8.55    --   96.35 -50.00  30.00   50
106  ω     72.00  98.00   0.50    8.55    --   96.35  77.00  90.00   52
107  ω     85.00 110.00   0.50    8.55    --   96.35  77.00 -30.00   50
108  ω     97.00 156.00   0.50    8.55    --   96.35 117.00 -60.00  118
109  ω     30.00  55.00   0.50    8.55    --   96.35 -50.00-120.00   50
110  ω     75.00 102.00   0.50    8.55    --   96.35-117.00 -30.00   54
111  ω     39.00  68.00   0.50    8.55    --   96.35 -59.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0745443000
_diffrn_orient_matrix_UB_12      -0.0093276000
_diffrn_orient_matrix_UB_13      0.0517369000
_diffrn_orient_matrix_UB_21      -0.0292786000
_diffrn_orient_matrix_UB_22      -0.0133785000
_diffrn_orient_matrix_UB_23      0.0701994000
_diffrn_orient_matrix_UB_31      -0.0048343000
_diffrn_orient_matrix_UB_32      -0.0626891000
_diffrn_orient_matrix_UB_33      -0.0227013000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                9138
_reflns_number_total             14776
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.9184
_refine_diff_density_min         -0.5539
_refine_diff_density_rms         0.1406
_refine_ls_d_res_high            0.8145
_refine_ls_d_res_low             14.9368
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.5913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     992
_refine_ls_number_reflns         14776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1913
_refine_ls_R_factor_gt           0.1535
_refine_ls_restrained_S_all      1.5913
_refine_ls_shift/su_max          0.0774
_refine_ls_shift/su_mean         0.0103
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4204
_refine_ls_wR_factor_ref         0.4493
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C57(H57a,H57b), C16(H16a,H16b), C25(H25a,H25b), C58(H58a,H58b), C24(H24a,
 H24b), C56(H56a,H56b), C17(H17a,H17b), C59(H59a,H59b)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C20(H20), C19(H19), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C5(H5),
 C4(H4), C3(H3), C2(H2), C1(H1), C34(H34), C33(H33), C32(H32), C31(H31),
 C30(H30), C61(H61), C62(H62), C64(H64), C65(H65), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C76(H76), C77(H77), C78(H78),
  C79(H79), C80(H80)
;
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_refinement_flags_posn
S2 S 0.64876(11) 0.15307(8) 0.25968(12) 0.0753(6) Uani 1.000000 .
S1 S 0.34993(11) 0.34770(8) 0.17237(11) 0.0749(6) Uani 1.000000 .
N3 N 0.4801(3) 0.3772(2) 0.0034(3) 0.0610(13) Uani 1.000000 .
O10 O 0.5709(3) 0.0079(2) 0.1359(3) 0.0816(14) Uani 1.000000 .
O1 O 0.4284(3) 0.4936(2) 0.0932(3) 0.0861(15) Uani 1.000000 .
N2 N 0.4399(3) 0.4180(2) 0.0197(3) 0.0630(13) Uani 1.000000 .
N14 N 0.5604(3) 0.0835(2) 0.0537(3) 0.0594(13) Uani 1.000000 .
N16 N 0.4619(3) 0.0346(2) 0.0674(3) 0.0594(13) Uani 1.000000 .
N12 N 0.6776(3) 0.1119(2) 0.2040(3) 0.0690(15) Uani 1.000000 .
N7 N 0.1690(3) 0.3329(2) 0.0800(3) 0.0688(15) Uani 1.000000 .
O8 O 0.6813(3) 0.1373(3) 0.3391(3) 0.0967(18) Uani 1.000000 .
O2 O 0.3172(3) 0.3639(3) 0.2321(3) 0.0917(16) Uani 1.000000 .
N6 N 0.1768(3) 0.3823(3) 0.1154(4) 0.0755(16) Uani 1.000000 .
N15 N 0.5215(3) 0.1230(2) 0.0130(3) 0.0653(14) Uani 1.000000 .
N1 N 0.5381(3) 0.4670(2) 0.0930(3) 0.0648(14) Uani 1.000000 .
N11 N 0.8319(3) 0.1668(2) 0.2797(3) 0.0682(14) Uani 1.000000 .
N10 N 0.8215(3) 0.1172(2) 0.3078(3) 0.0694(15) Uani 1.000000 .
N4 N 0.3218(3) 0.3886(2) 0.0982(3) 0.0684(15) Uani 1.000000 .
O9 O 0.6536(3) 0.2090(2) 0.2348(4) 0.0969(18) Uani 1.000000 .
O11 O 0.3060(4) 0.1449(4) 0.1682(5) 0.129(3) Uani 1.000000 .
C68 C 0.4535(4) 0.1202(3) -0.0025(4) 0.0624(16) Uani 1.000000 .
C8 C 0.5469(4) 0.3803(2) 0.0288(3) 0.0556(15) Uani 1.000000 .
N13 N 0.3455(4) 0.1173(3) 0.2183(5) 0.094(2) Uani 1.000000 .
C47 C 0.8474(4) 0.2090(3) 0.3280(4) 0.0672(17) Uani 1.000000 .
C66 C 0.5327(4) 0.0395(3) 0.0905(4) 0.0605(16) Uani 1.000000 .
C62 C 0.4663(4) 0.0885(3) 0.2717(4) 0.0714(18) Uani 1.000000 .
N5 N 0.6523(4) 0.3830(3) 0.3132(4) 0.0845(18) Uani 1.000000 .
C67 C 0.4224(4) 0.0711(3) 0.0227(4) 0.0642(17) Uani 1.000000 .
C9 C 0.5859(4) 0.3322(3) 0.0081(4) 0.0668(18) Uani 1.000000 .
C18 C 0.4393(4) 0.3614(3) 0.2096(4) 0.073(2) Uani 1.000000 .
C60 C 0.5604(4) 0.1393(3) 0.2419(4) 0.0657(17) Uani 1.000000 .
C22 C 0.5313(4) 0.4146(3) 0.2941(4) 0.0700(18) Uani 1.000000 .
C35 C 0.1366(4) 0.2363(3) 0.0740(4) 0.0681(17) Uani 1.000000 .
C7 C 0.5777(4) 0.4287(3) 0.0720(3) 0.0613(16) Uani 1.000000 .
C63 C 0.4206(4) 0.1232(3) 0.2253(4) 0.0693(18) Uani 1.000000 .
C57 C 0.7205(4) 0.0629(3) 0.2357(4) 0.0692(18) Uani 1.000000 .
C65 C 0.5122(4) 0.1735(3) 0.1939(4) 0.0715(19) Uani 1.000000 .
C27 C 0.1526(4) 0.2902(3) 0.1179(4) 0.0677(17) Uani 1.000000 .
C75 C 0.3480(4) 0.0585(3) -0.0032(4) 0.0659(17) Uani 1.000000 .
C21 C 0.5779(4) 0.3773(3) 0.2753(4) 0.0662(18) Uani 1.000000 .
C14 C 0.6458(4) 0.3105(3) 0.0600(4) 0.0702(18) Uani 1.000000 .
C15 C 0.4677(4) 0.4620(3) 0.0717(4) 0.0662(17) Uani 1.000000 .
C19 C 0.4874(4) 0.3267(3) 0.1915(4) 0.074(2) Uani 1.000000 .
C20 C 0.5576(4) 0.3334(3) 0.2228(4) 0.0707(19) Uani 1.000000 .
C23 C 0.4631(4) 0.4065(3) 0.2599(4) 0.0716(19) Uani 1.000000 .
C64 C 0.4420(4) 0.1668(3) 0.1841(4) 0.0685(18) Uani 1.000000 .
C69 C 0.4154(4) 0.1699(3) -0.0467(4) 0.0684(18) Uani 1.000000 .
C74 C 0.4393(4) 0.1958(3) -0.1043(4) 0.0720(18) Uani 1.000000 .
C16 C 0.3661(4) 0.4138(3) -0.0172(4) 0.0688(18) Uani 1.000000 .
C11 C 0.5977(5) 0.2618(3) -0.0863(5) 0.079(2) Uani 1.000000 .
C10 C 0.5628(4) 0.3068(3) -0.0649(4) 0.0683(17) Uani 1.000000 .
C46 C 0.8631(4) 0.2637(3) 0.2937(4) 0.0699(18) Uani 1.000000 .
C70 C 0.3555(4) 0.1906(3) -0.0299(4) 0.0754(19) Uani 1.000000 .
C49 C 0.8576(4) 0.2499(4) 0.4660(5) 0.085(2) Uani 1.000000 .
C25 C 0.2013(4) 0.4280(3) 0.0731(4) 0.075(2) Uani 1.000000 .
C61 C 0.5363(4) 0.0945(3) 0.2816(4) 0.074(2) Uani 1.000000 .
C42 C 0.8300(5) 0.3345(4) 0.1976(6) 0.105(3) Uani 1.000000 .
C73 C 0.4039(5) 0.2401(3) -0.1456(5) 0.082(2) Uani 1.000000 .
C58 C 0.6732(4) 0.1282(3) 0.1224(4) 0.0700(18) Uani 1.000000 .
C24 C 0.2789(4) 0.4377(3) 0.1049(4) 0.0714(19) Uani 1.000000 .
C6 C 0.6519(4) 0.4428(3) 0.0912(4) 0.0671(17) Uani 1.000000 .
C56 C 0.7970(4) 0.0720(3) 0.2526(4) 0.077(2) Uani 1.000000 .
C17 C 0.3276(4) 0.3726(3) 0.0198(4) 0.0690(18) Uani 1.000000 .
C59 C 0.6349(4) 0.0867(3) 0.0622(4) 0.0681(18) Uani 1.000000 .
C54 C 0.8274(4) 0.3013(4) 0.4424(6) 0.096(3) Uani 1.000000 .
O5 O 0.6714(4) 0.4169(4) 0.3646(6) 0.164(4) Uani 1.000000 .
C71 C 0.3207(5) 0.2343(3) -0.0736(5) 0.086(2) Uani 1.000000 .
C80 C 0.3160(4) 0.0317(3) 0.0462(5) 0.079(2) Uani 1.000000 .
C12 C 0.6572(5) 0.2431(3) -0.0375(5) 0.084(2) Uani 1.000000 .
C72 C 0.3431(5) 0.2594(3) -0.1322(5) 0.087(2) Uani 1.000000 .
C28 C 0.1480(4) 0.2980(4) 0.1984(4) 0.077(2) Uani 1.000000 .
C76 C 0.3087(4) 0.0680(3) -0.0800(5) 0.080(2) Uani 1.000000 .
C39 C 0.1676(6) 0.1650(4) -0.0065(7) 0.110(3) Uani 1.000000 .
C4 C 0.7516(5) 0.4868(4) 0.1804(6) 0.094(3) Uani 1.000000 .
C2 C 0.7613(5) 0.4515(4) 0.0585(7) 0.096(3) Uani 1.000000 .
C1 C 0.6933(5) 0.4339(3) 0.0385(5) 0.081(2) Uani 1.000000 .
C40 C 0.1829(5) 0.2143(3) 0.0380(6) 0.093(2) Uani 1.000000 .
C13 C 0.6809(4) 0.2668(4) 0.0374(5) 0.087(2) Uani 1.000000 .
C45 C 0.9264(4) 0.2884(4) 0.3218(6) 0.093(3) Uani 1.000000 .
C5 C 0.6844(4) 0.4705(3) 0.1620(5) 0.081(2) Uani 1.000000 .
C3 C 0.7892(5) 0.4789(4) 0.1262(8) 0.105(3) Uani 1.000000 .
C79 C 0.2483(5) 0.0137(4) 0.0222(8) 0.106(3) Uani 1.000000 .
C43 C 0.8923(6) 0.3599(4) 0.2251(8) 0.116(3) Uani 1.000000 .
C77 C 0.2401(5) 0.0498(4) -0.1039(6) 0.093(3) Uani 1.000000 .
C78 C 0.2099(5) 0.0225(4) -0.0523(8) 0.108(3) Uani 1.000000 .
N8 N 0.1510(4) 0.3475(3) 0.2286(4) 0.0857(19) Uani 1.000000 .
C26 C 0.1627(5) 0.3932(4) 0.1841(5) 0.094(3) Uani 1.000000 .
C36 C 0.0724(5) 0.2105(4) 0.0633(6) 0.099(3) Uani 1.000000 .
O3 O 0.3451(3) 0.2916(2) 0.1448(3) 0.0912(16) Uani 1.000000 .
C32 C 0.1390(7) 0.1612(7) 0.3515(8) 0.140(5) Uani 1.000000 .
C30 C 0.1736(4) 0.1990(4) 0.2423(5) 0.089(2) Uani 1.000000 .
C29 C 0.1425(4) 0.2489(4) 0.2483(5) 0.082(2) Uani 1.000000 .
C51 C 0.8957(6) 0.2837(6) 0.5992(6) 0.116(4) Uani 1.000000 .
C55 C 0.8325(5) 0.1041(4) 0.3871(5) 0.093(3) Uani 1.000000 .
N9 N 0.8445(4) 0.1500(3) 0.4377(4) 0.0883(19) Uani 1.000000 .
O6 O 0.1614(5) 0.4418(3) 0.2086(4) 0.122(2) Uani 1.000000 .
O7 O 0.8292(5) 0.0569(3) 0.4104(4) 0.126(3) Uani 1.000000 .
C41 C 0.8152(5) 0.2869(3) 0.2317(5) 0.088(2) Uani 1.000000 .
C48 C 0.8482(4) 0.2023(4) 0.4094(4) 0.079(2) Uani 1.000000 .
C53 C 0.8317(6) 0.3437(5) 0.4960(9) 0.129(4) Uani 1.000000 .
C33 C 0.1040(7) 0.2101(7) 0.3589(8) 0.142(5) Uani 1.000000 .
C34 C 0.1098(5) 0.2541(5) 0.3083(6) 0.110(3) Uani 1.000000 .
C44 C 0.9424(6) 0.3390(5) 0.2844(8) 0.118(4) Uani 1.000000 .
C38 C 0.1046(7) 0.1411(5) -0.0193(7) 0.118(3) Uani 1.000000 .
C37 C 0.0554(6) 0.1624(5) 0.0189(8) 0.126(4) Uani 1.000000 .
C31 C 0.1714(6) 0.1555(4) 0.2958(6) 0.105(3) Uani 1.000000 .
C50 C 0.8893(5) 0.2397(5) 0.5442(5) 0.111(3) Uani 1.000000 .
O4 O 0.6937(4) 0.3546(4) 0.2900(5) 0.130(3) Uani 1.000000 .
C52 C 0.8654(7) 0.3344(7) 0.5751(9) 0.142(5) Uani 1.000000 .
O12 O 0.3275(4) 0.0863(4) 0.2610(6) 0.161(4) Uani 1.000000 .
H23 H 0.4309(4) 0.4317(3) 0.2701(4) 0.086(2) Uiso 1.000000 R
H22 H 0.5465(4) 0.4441(3) 0.3289(4) 0.084(2) Uiso 1.000000 R
H20 H 0.5900(4) 0.3097(3) 0.2096(4) 0.085(2) Uiso 1.000000 R
H19 H 0.4719(4) 0.2973(3) 0.1565(4) 0.089(2) Uiso 1.000000 R
H10 H 0.5229(4) 0.3204(3) -0.1002(4) 0.082(2) Uiso 1.000000 R
H11 H 0.5800(5) 0.2444(3) -0.1345(5) 0.094(2) Uiso 1.000000 R
H12 H 0.6826(5) 0.2147(3) -0.0533(5) 0.100(3) Uiso 1.000000 R
H13 H 0.7208(4) 0.2527(4) 0.0720(5) 0.105(3) Uiso 1.000000 R
H14 H 0.6618(4) 0.3257(3) 0.1099(4) 0.084(2) Uiso 1.000000 R
H36 H 0.0400(5) 0.2259(4) 0.0867(6) 0.119(3) Uiso 1.000000 R
H37 H 0.0130(6) 0.1444(5) 0.0141(8) 0.151(5) Uiso 1.000000 R
H38 H 0.0931(7) 0.1106(5) -0.0532(7) 0.142(4) Uiso 1.000000 R
H39 H 0.2013(6) 0.1488(4) -0.0272(7) 0.132(4) Uiso 1.000000 R
H40 H 0.2254(5) 0.2322(3) 0.0430(6) 0.112(3) Uiso 1.000000 R
H5 H 0.6583(4) 0.4778(3) 0.1973(5) 0.097(2) Uiso 1.000000 R
H4 H 0.7721(5) 0.5031(4) 0.2287(6) 0.113(3) Uiso 1.000000 R
H3 H 0.8345(5) 0.4926(4) 0.1364(8) 0.126(4) Uiso 1.000000 R
H2 H 0.7889(5) 0.4444(4) 0.0246(7) 0.115(3) Uiso 1.000000 R
H1 H 0.6746(5) 0.4163(3) -0.0092(5) 0.098(3) Uiso 1.000000 R
H34 H 0.0908(5) 0.2888(5) 0.3153(6) 0.132(4) Uiso 1.000000 R
H33 H 0.0780(7) 0.2137(7) 0.3953(8) 0.171(6) Uiso 1.000000 R
H32 H 0.1398(7) 0.1318(7) 0.3863(8) 0.169(6) Uiso 1.000000 R
H31 H 0.1936(6) 0.1216(4) 0.2918(6) 0.126(4) Uiso 1.000000 R
H30 H 0.1961(4) 0.1935(4) 0.2031(5) 0.106(3) Uiso 1.000000 R
H61 H 0.5676(4) 0.0700(3) 0.3135(4) 0.089(2) Uiso 1.000000 R
H62 H 0.4500(4) 0.0598(3) 0.2978(4) 0.086(2) Uiso 1.000000 R
H64 H 0.4098(4) 0.1903(3) 0.1513(4) 0.082(2) Uiso 1.000000 R
H65 H 0.5276(4) 0.2023(3) 0.1671(4) 0.086(2) Uiso 1.000000 R
H41 H 0.7721(5) 0.2697(3) 0.2128(5) 0.106(3) Uiso 1.000000 R
H42 H 0.7971(5) 0.3498(4) 0.1553(6) 0.126(4) Uiso 1.000000 R
H43 H 0.9009(6) 0.3932(4) 0.2019(8) 0.139(4) Uiso 1.000000 R
H44 H 0.9858(6) 0.3563(5) 0.3009(8) 0.142(4) Uiso 1.000000 R
H45 H 0.9589(4) 0.2731(4) 0.3645(6) 0.111(3) Uiso 1.000000 R
H70 H 0.3395(4) 0.1751(3) 0.0102(4) 0.090(2) Uiso 1.000000 R
H71 H 0.2801(5) 0.2474(3) -0.0631(5) 0.104(3) Uiso 1.000000 R
H72 H 0.3180(5) 0.2885(3) -0.1617(5) 0.105(3) Uiso 1.000000 R
H73 H 0.4214(5) 0.2574(3) -0.1835(5) 0.098(3) Uiso 1.000000 R
H74 H 0.4799(4) 0.1830(3) -0.1151(4) 0.086(2) Uiso 1.000000 R
H50 H 0.9064(5) 0.2040(5) 0.5604(5) 0.133(4) Uiso 1.000000 R
H51 H 0.9203(6) 0.2782(6) 0.6510(6) 0.139(4) Uiso 1.000000 R
H52 H 0.8670(7) 0.3629(7) 0.6115(9) 0.170(6) Uiso 1.000000 R
H53 H 0.8123(6) 0.3787(5) 0.4798(9) 0.155(5) Uiso 1.000000 R
H54 H 0.8041(4) 0.3072(4) 0.3902(6) 0.116(3) Uiso 1.000000 R
H76 H 0.3285(4) 0.0865(3) -0.1150(5) 0.097(3) Uiso 1.000000 R
H77 H 0.2142(5) 0.0560(4) -0.1552(6) 0.112(3) Uiso 1.000000 R
H78 H 0.1639(5) 0.0104(4) -0.0684(8) 0.130(4) Uiso 1.000000 R
H79 H 0.2285(5) -0.0047(4) 0.0573(8) 0.127(4) Uiso 1.000000 R
H80 H 0.3410(4) 0.0254(3) 0.0977(5) 0.095(2) Uiso 1.000000 R
H57a H 0.7096(4) 0.0515(3) 0.2836(4) 0.083(2) Uiso 1.000000 R
H57b H 0.7078(4) 0.0322(3) 0.1987(4) 0.083(2) Uiso 1.000000 R
H16a H 0.3453(4) 0.4507(3) -0.0166(4) 0.083(2) Uiso 1.000000 R
H16b H 0.3598(4) 0.4033(3) -0.0715(4) 0.083(2) Uiso 1.000000 R
H25a H 0.1764(4) 0.4623(3) 0.0780(4) 0.090(2) Uiso 1.000000 R
H25b H 0.1911(4) 0.4185(3) 0.0180(4) 0.090(2) Uiso 1.000000 R
H58a H 0.7201(4) 0.1327(3) 0.1167(4) 0.084(2) Uiso 1.000000 R
H58b H 0.6501(4) 0.1643(3) 0.1120(4) 0.084(2) Uiso 1.000000 R
H24a H 0.2926(4) 0.4689(3) 0.0770(4) 0.086(2) Uiso 1.000000 R
H24b H 0.2884(4) 0.4482(3) 0.1595(4) 0.086(2) Uiso 1.000000 R
H56a H 0.8208(4) 0.0375(3) 0.2735(4) 0.092(2) Uiso 1.000000 R
H56b H 0.8088(4) 0.0805(3) 0.2042(4) 0.092(2) Uiso 1.000000 R
H17a H 0.3511(4) 0.3365(3) 0.0237(4) 0.083(2) Uiso 1.000000 R
H17b H 0.2811(4) 0.3677(3) -0.0143(4) 0.083(2) Uiso 1.000000 R
H59a H 0.6424(4) 0.0967(3) 0.0120(4) 0.082(2) Uiso 1.000000 R
H59b H 0.6549(4) 0.0497(3) 0.0760(4) 0.082(2) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 N12 1.601(6) . ?
S2 O8 1.436(6) . ?
S2 O9 1.414(6) . ?
S2 C60 1.735(8) . ?
S1 O2 1.435(6) . ?
S1 N4 1.613(6) . ?
S1 C18 1.757(9) . ?
S1 O3 1.416(6) . ?
N3 N2 1.338(7) . ?
N3 C8 1.289(8) . ?
O10 C66 1.211(8) . ?
O1 C15 1.216(8) . ?
N2 C15 1.408(9) . ?
N2 C16 1.445(9) . ?
N14 N15 1.306(7) . ?
N14 C66 1.419(8) . ?
N14 C59 1.453(9) . ?
N16 C66 1.365(9) . ?
N16 C67 1.292(8) . ?
N12 C57 1.466(9) . ?
N12 C58 1.478(9) . ?
N7 N6 1.321(8) . ?
N7 C27 1.306(9) . ?
N6 C25 1.474(9) . ?
N6 C26 1.345(10) . ?
N15 C68 1.310(9) . ?
N1 C7 1.319(8) . ?
N1 C15 1.357(9) . ?
N11 N10 1.318(8) . ?
N11 C47 1.304(9) . ?
N10 C56 1.449(9) . ?
N10 C55 1.399(9) . ?
N4 C24 1.468(9) . ?
N4 C17 1.475(9) . ?
O11 N13 1.212(10) . ?
C68 C67 1.446(9) . ?
C68 C69 1.508(10) . ?
C8 C9 1.483(9) . ?
C8 C7 1.428(9) . ?
N13 C63 1.474(11) . ?
N13 O12 1.178(10) . ?
C47 C46 1.504(10) . ?
C47 C48 1.449(10) . ?
C62 C63 1.337(10) . ?
C62 C61 1.365(11) . ?
C62 H62 0.9300 . ?
N5 C21 1.462(10) . ?
N5 O5 1.201(9) . ?
N5 O4 1.218(9) . ?
C67 C75 1.460(10) . ?
C9 C14 1.399(10) . ?
C9 C10 1.392(10) . ?
C18 C19 1.365(10) . ?
C18 C23 1.395(10) . ?
C60 C65 1.369(10) . ?
C60 C61 1.427(10) . ?
C22 C21 1.385(10) . ?
C22 C23 1.346(10) . ?
C22 H22 0.9300 . ?
C35 C27 1.491(10) . ?
C35 C40 1.354(11) . ?
C35 C36 1.385(11) . ?
C7 C6 1.464(10) . ?
C63 C64 1.398(10) . ?
C57 C56 1.486(11) . ?
C57 H57a 0.9700 . ?
C57 H57b 0.9700 . ?
C65 C64 1.370(11) . ?
C65 H65 0.9300 . ?
C27 C28 1.466(10) . ?
C75 C80 1.370(11) . ?
C75 C76 1.398(11) . ?
C21 C20 1.387(10) . ?
C14 C13 1.369(11) . ?
C14 H14 0.9300 . ?
C19 C20 1.370(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C23 H23 0.9300 . ?
C64 H64 0.9300 . ?
C69 C74 1.379(10) . ?
C69 C70 1.392(10) . ?
C74 C73 1.367(10) . ?
C74 H74 0.9300 . ?
C16 C17 1.498(10) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C11 C10 1.381(10) . ?
C11 C12 1.345(12) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C46 C45 1.359(11) . ?
C46 C41 1.366(11) . ?
C70 C71 1.370(11) . ?
C70 H70 0.9300 . ?
C49 C54 1.376(13) . ?
C49 C48 1.492(11) . ?
C49 C50 1.385(13) . ?
C25 C24 1.517(11) . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C61 H61 0.9300 . ?
C42 C43 1.350(14) . ?
C42 C41 1.352(13) . ?
C42 H42 0.9300 . ?
C73 C72 1.373(12) . ?
C73 H73 0.9300 . ?
C58 C59 1.505(10) . ?
C58 H58a 0.9700 . ?
C58 H58b 0.9700 . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C6 C1 1.415(11) . ?
C6 C5 1.415(11) . ?
C56 H56a 0.9700 . ?
C56 H56b 0.9700 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C59 H59a 0.9700 . ?
C59 H59b 0.9700 . ?
C54 C53 1.374(14) . ?
C54 H54 0.9300 . ?
C71 C72 1.370(12) . ?
C71 H71 0.9300 . ?
C80 C79 1.370(12) . ?
C80 H80 0.9300 . ?
C12 C13 1.405(12) . ?
C12 H12 0.9300 . ?
C72 H72 0.9300 . ?
C28 N8 1.288(10) . ?
C28 C29 1.486(11) . ?
C76 C77 1.387(12) . ?
C76 H76 0.9300 . ?
C39 C40 1.402(13) . ?
C39 C38 1.339(15) . ?
C39 H39 0.9300 . ?
C4 C5 1.346(12) . ?
C4 C3 1.379(15) . ?
C4 H4 0.9300 . ?
C2 C1 1.370(12) . ?
C2 C3 1.350(15) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C40 H40 0.9300 . ?
C13 H13 0.9300 . ?
C45 C44 1.450(15) . ?
C45 H45 0.9300 . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C79 C78 1.356(15) . ?
C79 H79 0.9300 . ?
C43 C44 1.338(15) . ?
C43 H43 0.9300 . ?
C77 C78 1.382(15) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
N8 C26 1.398(11) . ?
C26 O6 1.237(10) . ?
C36 C37 1.379(14) . ?
C36 H36 0.9300 . ?
C32 C33 1.38(2) . ?
C32 C31 1.321(18) . ?
C32 H32 0.9300 . ?
C30 C29 1.354(12) . ?
C30 C31 1.414(12) . ?
C30 H30 0.9300 . ?
C29 C34 1.392(12) . ?
C51 C50 1.414(15) . ?
C51 C52 1.366(19) . ?
C51 H51 0.9300 . ?
C55 N9 1.393(11) . ?
C55 O7 1.205(10) . ?
N9 C48 1.352(11) . ?
C41 H41 0.9300 . ?
C53 C52 1.40(2) . ?
C53 H53 0.9300 . ?
C33 C34 1.404(16) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C44 H44 0.9300 . ?
C38 C37 1.423(17) . ?
C38 H38 0.9300 . ?
C37 H37 0.9300 . ?
C31 H31 0.9300 . ?
C50 H50 0.9300 . ?
C52 H52 0.9300 . ?

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
O8 S2 N12 107.6(3) . . ?
O9 S2 N12 108.6(3) . . ?
O9 S2 O8 120.1(4) . . ?
C60 S2 N12 106.4(3) . . ?
C60 S2 O8 107.6(4) . . ?
C60 S2 O9 105.7(3) . . ?
N4 S1 O2 108.1(3) . . ?
C18 S1 O2 106.5(3) . . ?
C18 S1 N4 107.1(3) . . ?
O3 S1 O2 120.4(4) . . ?
O3 S1 N4 108.0(3) . . ?
O3 S1 C18 105.9(3) . . ?
C8 N3 N2 120.2(5) . . ?
C15 N2 N3 121.9(6) . . ?
C16 N2 N3 116.5(5) . . ?
C16 N2 C15 121.6(6) . . ?
C66 N14 N15 122.7(6) . . ?
C59 N14 N15 117.3(5) . . ?
C59 N14 C66 120.0(5) . . ?
C67 N16 C66 122.6(6) . . ?
C57 N12 S2 121.1(5) . . ?
C58 N12 S2 120.3(5) . . ?
C58 N12 C57 117.5(5) . . ?
C27 N7 N6 117.5(6) . . ?
C25 N6 N7 115.3(6) . . ?
C26 N6 N7 125.1(7) . . ?
C26 N6 C25 119.6(7) . . ?
C68 N15 N14 120.5(6) . . ?
C15 N1 C7 120.7(6) . . ?
C47 N11 N10 118.3(6) . . ?
C56 N10 N11 117.8(6) . . ?
C55 N10 N11 125.5(6) . . ?
C55 N10 C56 116.7(6) . . ?
C24 N4 S1 119.9(5) . . ?
C17 N4 S1 121.0(4) . . ?
C17 N4 C24 118.2(5) . . ?
C67 C68 N15 118.5(6) . . ?
C69 C68 N15 114.8(6) . . ?
C69 C68 C67 126.7(7) . . ?
C9 C8 N3 115.3(6) . . ?
C7 C8 N3 119.4(6) . . ?
C7 C8 C9 125.3(7) . . ?
C63 N13 O11 117.3(8) . . ?
O12 N13 O11 124.2(9) . . ?
O12 N13 C63 118.5(8) . . ?
C46 C47 N11 116.1(6) . . ?
C48 C47 N11 120.5(7) . . ?
C48 C47 C46 123.4(7) . . ?
N14 C66 O10 120.8(7) . . ?
N16 C66 O10 124.3(6) . . ?
N16 C66 N14 114.8(6) . . ?
C61 C62 C63 121.3(7) . . ?
H62 C62 C63 119.3(5) . . ?
H62 C62 C61 119.3(4) . . ?
O5 N5 C21 119.3(8) . . ?
O4 N5 C21 119.1(7) . . ?
O4 N5 O5 121.5(9) . . ?
C68 C67 N16 119.5(7) . . ?
C75 C67 N16 117.2(6) . . ?
C75 C67 C68 123.2(6) . . ?
C14 C9 C8 122.2(6) . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 C14 117.9(6) . . ?
C19 C18 S1 120.1(6) . . ?
C23 C18 S1 121.5(6) . . ?
C23 C18 C19 118.4(8) . . ?
C65 C60 S2 120.8(6) . . ?
C61 C60 S2 120.5(5) . . ?
C61 C60 C65 118.6(7) . . ?
C23 C22 C21 117.3(7) . . ?
H22 C22 C21 121.4(4) . . ?
H22 C22 C23 121.4(4) . . ?
C40 C35 C27 120.1(7) . . ?
C36 C35 C27 120.9(7) . . ?
C36 C35 C40 118.8(8) . . ?
C8 C7 N1 120.3(6) . . ?
C6 C7 N1 114.7(6) . . ?
C6 C7 C8 124.9(6) . . ?
C62 C63 N13 120.2(7) . . ?
C64 C63 N13 117.9(7) . . ?
C64 C63 C62 121.9(7) . . ?
C56 C57 N12 115.2(6) . . ?
H57a C57 N12 108.5(4) . . ?
H57a C57 C56 108.5(4) . . ?
H57b C57 N12 108.5(4) . . ?
H57b C57 C56 108.5(4) . . ?
H57b C57 H57a 107.5 . . ?
C64 C65 C60 122.2(7) . . ?
H65 C65 C60 118.9(5) . . ?
H65 C65 C64 118.9(4) . . ?
C35 C27 N7 116.6(6) . . ?
C28 C27 N7 119.4(7) . . ?
C28 C27 C35 124.0(6) . . ?
C80 C75 C67 119.9(7) . . ?
C76 C75 C67 122.3(7) . . ?
C76 C75 C80 117.5(7) . . ?
C22 C21 N5 119.4(7) . . ?
C20 C21 N5 117.3(7) . . ?
C20 C21 C22 123.3(7) . . ?
C13 C14 C9 119.9(7) . . ?
H14 C14 C9 120.1(4) . . ?
H14 C14 C13 120.1(5) . . ?
N2 C15 O1 119.4(7) . . ?
N1 C15 O1 124.2(6) . . ?
N1 C15 N2 116.4(6) . . ?
C20 C19 C18 122.4(7) . . ?
H19 C19 C18 118.8(5) . . ?
H19 C19 C20 118.8(4) . . ?
C19 C20 C21 116.5(7) . . ?
H20 C20 C21 121.8(5) . . ?
H20 C20 C19 121.8(4) . . ?
C22 C23 C18 122.1(6) . . ?
H23 C23 C18 119.0(5) . . ?
H23 C23 C22 119.0(4) . . ?
C65 C64 C63 117.4(6) . . ?
H64 C64 C63 121.3(4) . . ?
H64 C64 C65 121.3(4) . . ?
C74 C69 C68 120.8(7) . . ?
C70 C69 C68 120.4(6) . . ?
C70 C69 C74 118.8(7) . . ?
C73 C74 C69 120.8(7) . . ?
H74 C74 C69 119.6(5) . . ?
H74 C74 C73 119.6(5) . . ?
C17 C16 N2 115.0(6) . . ?
H16a C16 N2 108.5(3) . . ?
H16a C16 C17 108.5(4) . . ?
H16b C16 N2 108.5(3) . . ?
H16b C16 C17 108.5(4) . . ?
H16b C16 H16a 107.5 . . ?
C12 C11 C10 120.0(7) . . ?
H11 C11 C10 120.0(5) . . ?
H11 C11 C12 120.0(5) . . ?
C11 C10 C9 121.7(7) . . ?
H10 C10 C9 119.2(4) . . ?
H10 C10 C11 119.2(5) . . ?
C45 C46 C47 119.8(7) . . ?
C41 C46 C47 119.9(7) . . ?
C41 C46 C45 120.2(8) . . ?
C71 C70 C69 118.7(7) . . ?
H70 C70 C69 120.6(4) . . ?
H70 C70 C71 120.6(5) . . ?
C48 C49 C54 120.1(8) . . ?
C50 C49 C54 120.5(9) . . ?
C50 C49 C48 118.8(9) . . ?
C24 C25 N6 111.4(6) . . ?
H25a C25 N6 109.4(4) . . ?
H25a C25 C24 109.4(4) . . ?
H25b C25 N6 109.4(4) . . ?
H25b C25 C24 109.4(4) . . ?
H25b C25 H25a 108.0 . . ?
C60 C61 C62 118.6(6) . . ?
H61 C61 C62 120.7(4) . . ?
H61 C61 C60 120.7(4) . . ?
C41 C42 C43 120.0(9) . . ?
H42 C42 C43 120.0(6) . . ?
H42 C42 C41 120.0(6) . . ?
C72 C73 C74 121.1(7) . . ?
H73 C73 C74 119.4(5) . . ?
H73 C73 C72 119.4(4) . . ?
C59 C58 N12 114.2(6) . . ?
H58a C58 N12 108.7(4) . . ?
H58a C58 C59 108.7(4) . . ?
H58b C58 N12 108.7(3) . . ?
H58b C58 C59 108.7(4) . . ?
H58b C58 H58a 107.6 . . ?
C25 C24 N4 113.9(6) . . ?
H24a C24 N4 108.8(3) . . ?
H24a C24 C25 108.8(3) . . ?
H24b C24 N4 108.8(4) . . ?
H24b C24 C25 108.8(4) . . ?
H24b C24 H24a 107.7 . . ?
C1 C6 C7 122.7(7) . . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 C1 116.4(7) . . ?
C57 C56 N10 112.9(6) . . ?
H56a C56 N10 109.0(4) . . ?
H56a C56 C57 109.0(4) . . ?
H56b C56 N10 109.0(4) . . ?
H56b C56 C57 109.0(4) . . ?
H56b C56 H56a 107.8 . . ?
C16 C17 N4 114.8(6) . . ?
H17a C17 N4 108.6(3) . . ?
H17a C17 C16 108.6(4) . . ?
H17b C17 N4 108.6(4) . . ?
H17b C17 C16 108.6(4) . . ?
H17b C17 H17a 107.5 . . ?
C58 C59 N14 114.9(6) . . ?
H59a C59 N14 108.6(3) . . ?
H59a C59 C58 108.6(4) . . ?
H59b C59 N14 108.6(3) . . ?
H59b C59 C58 108.6(4) . . ?
H59b C59 H59a 107.5 . . ?
C53 C54 C49 120.0(11) . . ?
H54 C54 C49 120.0(5) . . ?
H54 C54 C53 120.0(9) . . ?
C72 C71 C70 122.8(8) . . ?
H71 C71 C70 118.6(5) . . ?
H71 C71 C72 118.6(5) . . ?
C79 C80 C75 122.1(9) . . ?
H80 C80 C75 118.9(5) . . ?
H80 C80 C79 118.9(6) . . ?
C13 C12 C11 119.7(8) . . ?
H12 C12 C11 120.2(5) . . ?
H12 C12 C13 120.2(5) . . ?
C71 C72 C73 117.7(7) . . ?
H72 C72 C73 121.2(4) . . ?
H72 C72 C71 121.2(5) . . ?
N8 C28 C27 120.8(7) . . ?
C29 C28 C27 120.8(7) . . ?
C29 C28 N8 118.3(7) . . ?
C77 C76 C75 120.1(8) . . ?
H76 C76 C75 120.0(5) . . ?
H76 C76 C77 120.0(6) . . ?
C38 C39 C40 120.4(10) . . ?
H39 C39 C40 119.8(6) . . ?
H39 C39 C38 119.8(7) . . ?
C3 C4 C5 118.5(9) . . ?
H4 C4 C5 120.7(6) . . ?
H4 C4 C3 120.7(6) . . ?
C3 C2 C1 121.5(9) . . ?
H2 C2 C1 119.2(6) . . ?
H2 C2 C3 119.2(6) . . ?
C2 C1 C6 119.4(9) . . ?
H1 C1 C6 120.3(5) . . ?
H1 C1 C2 120.3(6) . . ?
C39 C40 C35 120.9(9) . . ?
H40 C40 C35 119.5(5) . . ?
H40 C40 C39 119.5(6) . . ?
C12 C13 C14 120.8(8) . . ?
H13 C13 C14 119.6(5) . . ?
H13 C13 C12 119.6(5) . . ?
C44 C45 C46 119.0(8) . . ?
H45 C45 C46 120.5(5) . . ?
H45 C45 C44 120.5(6) . . ?
C4 C5 C6 122.9(8) . . ?
H5 C5 C6 118.6(5) . . ?
H5 C5 C4 118.6(6) . . ?
C2 C3 C4 121.0(9) . . ?
H3 C3 C4 119.5(6) . . ?
H3 C3 C2 119.5(6) . . ?
C78 C79 C80 120.6(10) . . ?
H79 C79 C80 119.7(6) . . ?
H79 C79 C78 119.7(7) . . ?
C44 C43 C42 122.8(10) . . ?
H43 C43 C42 118.6(6) . . ?
H43 C43 C44 118.6(7) . . ?
C78 C77 C76 120.5(9) . . ?
H77 C77 C76 119.7(6) . . ?
H77 C77 C78 119.7(6) . . ?
C77 C78 C79 119.1(9) . . ?
H78 C78 C79 120.4(7) . . ?
H78 C78 C77 120.4(6) . . ?
C26 N8 C28 118.2(7) . . ?
N8 C26 N6 117.8(7) . . ?
O6 C26 N6 121.8(8) . . ?
O6 C26 N8 120.4(7) . . ?
C37 C36 C35 121.7(9) . . ?
H36 C36 C35 119.2(5) . . ?
H36 C36 C37 119.2(7) . . ?
C31 C32 C33 121.2(12) . . ?
H32 C32 C33 119.4(8) . . ?
H32 C32 C31 119.4(8) . . ?
C31 C30 C29 119.6(9) . . ?
H30 C30 C29 120.2(5) . . ?
H30 C30 C31 120.2(6) . . ?
C30 C29 C28 122.4(8) . . ?
C34 C29 C28 120.5(8) . . ?
C34 C29 C30 116.9(8) . . ?
C52 C51 C50 119.2(12) . . ?
H51 C51 C50 120.4(8) . . ?
H51 C51 C52 120.4(8) . . ?
N9 C55 N10 115.4(7) . . ?
O7 C55 N10 122.9(8) . . ?
O7 C55 N9 121.6(7) . . ?
C48 N9 C55 119.9(6) . . ?
C42 C41 C46 120.6(8) . . ?
H41 C41 C46 119.7(5) . . ?
H41 C41 C42 119.7(6) . . ?
C49 C48 C47 123.6(8) . . ?
N9 C48 C47 119.0(7) . . ?
N9 C48 C49 117.3(7) . . ?
C52 C53 C54 120.1(13) . . ?
H53 C53 C54 120.0(9) . . ?
H53 C53 C52 120.0(8) . . ?
C34 C33 C32 116.0(12) . . ?
H33 C33 C32 122.0(8) . . ?
H33 C33 C34 122.0(8) . . ?
C33 C34 C29 123.8(11) . . ?
H34 C34 C29 118.1(6) . . ?
H34 C34 C33 118.1(8) . . ?
C43 C44 C45 117.3(9) . . ?
H44 C44 C45 121.4(6) . . ?
H44 C44 C43 121.4(7) . . ?
C37 C38 C39 119.8(10) . . ?
H38 C38 C39 120.1(7) . . ?
H38 C38 C37 120.1(6) . . ?
C38 C37 C36 118.1(10) . . ?
H37 C37 C36 120.9(7) . . ?
H37 C37 C38 120.9(6) . . ?
C30 C31 C32 122.2(11) . . ?
H31 C31 C32 118.9(8) . . ?
H31 C31 C30 118.9(6) . . ?
C51 C50 C49 119.6(12) . . ?
H50 C50 C49 120.2(6) . . ?
H50 C50 C51 120.2(8) . . ?
C53 C52 C51 120.4(11) . . ?
H52 C52 C51 119.8(8) . . ?
H52 C52 C53 119.8(8) . . ?

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
S2 N12 C57 C56 -96.0(6) . . . . ?
S2 N12 C58 C59 -123.5(6) . . . . ?
S2 C60 C65 C64 -174.1(5) . . . . ?
S2 C60 C61 C62 173.7(6) . . . . ?
S1 N4 C24 C25 -98.0(5) . . . . ?
S1 N4 C17 C16 -123.4(5) . . . . ?
S1 C18 C19 C20 -175.7(5) . . . . ?
S1 C18 C23 C22 174.1(5) . . . . ?
N3 N2 C15 O1 -169.7(6) . . . . ?
N3 N2 C15 N1 11.9(6) . . . . ?
N3 N2 C16 C17 78.2(6) . . . . ?
N3 C8 C9 C14 -141.9(6) . . . . ?
N3 C8 C9 C10 37.5(6) . . . . ?
N3 C8 C7 N1 7.3(6) . . . . ?
N3 C8 C7 C6 -167.8(5) . . . . ?
O10 C66 N14 N15 -170.5(6) . . . . ?
O10 C66 N14 C59 8.0(7) . . . . ?
O10 C66 N16 C67 175.5(6) . . . . ?
O1 C15 N2 C16 8.7(8) . . . . ?
O1 C15 N1 C7 175.0(7) . . . . ?
N2 C15 N1 C7 -6.7(7) . . . . ?
N2 C16 C17 N4 68.7(6) . . . . ?
N14 N15 C68 C67 -3.2(6) . . . . ?
N14 N15 C68 C69 177.2(5) . . . . ?
N14 C66 N16 C67 -8.0(6) . . . . ?
N14 C59 C58 N12 69.4(6) . . . . ?
N16 C67 C68 N15 7.9(7) . . . . ?
N16 C67 C68 C69 -172.6(5) . . . . ?
N16 C67 C75 C80 36.2(7) . . . . ?
N16 C67 C75 C76 -137.5(6) . . . . ?
N12 C57 C56 N10 58.4(6) . . . . ?
N7 N6 C25 C24 -99.4(6) . . . . ?
N7 N6 C26 N8 12.2(8) . . . . ?
N7 N6 C26 O6 -169.3(9) . . . . ?
N7 C27 C35 C40 53.6(8) . . . . ?
N7 C27 C35 C36 -120.7(8) . . . . ?
N7 C27 C28 N8 9.1(8) . . . . ?
N7 C27 C28 C29 -168.5(7) . . . . ?
N6 C25 C24 N4 60.7(6) . . . . ?
N6 C26 N8 C28 -6.2(11) . . . . ?
N15 C68 C67 C75 -168.5(5) . . . . ?
N15 C68 C69 C74 37.5(7) . . . . ?
N15 C68 C69 C70 -142.4(6) . . . . ?
N1 C7 C8 C9 -174.2(5) . . . . ?
N1 C7 C6 C1 -136.9(6) . . . . ?
N1 C7 C6 C5 37.7(7) . . . . ?
N11 N10 C56 C57 -98.8(6) . . . . ?
N11 N10 C55 N9 10.7(8) . . . . ?
N11 N10 C55 O7 -172.1(9) . . . . ?
N11 C47 C46 C45 -120.2(8) . . . . ?
N11 C47 C46 C41 56.5(8) . . . . ?
N11 C47 C48 C49 -172.9(7) . . . . ?
N11 C47 C48 N9 11.2(8) . . . . ?
N10 C55 N9 C48 -3.1(10) . . . . ?
O11 N13 C63 C62 -170.8(8) . . . . ?
O11 N13 C63 C64 11.1(9) . . . . ?
C68 C67 C75 C80 -147.3(7) . . . . ?
C68 C67 C75 C76 38.9(7) . . . . ?
C68 C69 C74 C73 178.5(7) . . . . ?
C68 C69 C70 C71 -177.1(7) . . . . ?
C8 C9 C14 C13 -178.5(7) . . . . ?
C8 C9 C10 C11 -179.9(6) . . . . ?
C8 C7 C6 C1 38.4(8) . . . . ?
C8 C7 C6 C5 -146.9(6) . . . . ?
N13 C63 C62 C61 -177.4(7) . . . . ?
N13 C63 C64 C65 177.0(6) . . . . ?
C47 C46 C45 C44 175.7(8) . . . . ?
C47 C46 C41 C42 -176.6(8) . . . . ?
C47 C48 C49 C54 37.9(9) . . . . ?
C47 C48 C49 C50 -150.1(8) . . . . ?
C47 C48 N9 C55 -6.8(9) . . . . ?
C62 C63 C64 C65 -1.0(8) . . . . ?
C62 C61 C60 C65 -1.6(8) . . . . ?
N5 C21 C22 C23 -177.7(6) . . . . ?
N5 C21 C20 C19 176.2(6) . . . . ?
C67 C75 C80 C79 -173.1(7) . . . . ?
C67 C75 C76 C77 173.1(7) . . . . ?
C9 C14 C13 C12 -0.4(9) . . . . ?
C9 C10 C11 C12 -3.0(8) . . . . ?
C18 C19 C20 C21 0.8(8) . . . . ?
C18 C23 C22 C21 2.1(8) . . . . ?
C60 C65 C64 C63 0.1(8) . . . . ?
C22 C21 C20 C19 -2.5(8) . . . . ?
C35 C27 C28 N8 -168.3(8) . . . . ?
C35 C27 C28 C29 14.1(9) . . . . ?
C35 C40 C39 C38 5.2(12) . . . . ?
C35 C36 C37 C38 -3.0(12) . . . . ?
C7 C6 C1 C2 175.7(7) . . . . ?
C7 C6 C5 C4 -176.5(7) . . . . ?
C27 C28 N8 C26 -3.6(9) . . . . ?
C27 C28 C29 C30 32.9(9) . . . . ?
C27 C28 C29 C34 -152.7(8) . . . . ?
C75 C80 C79 C78 -0.7(10) . . . . ?
C75 C76 C77 C78 0.4(9) . . . . ?
C14 C13 C12 C11 -3.1(10) . . . . ?
C69 C74 C73 C72 -1.3(9) . . . . ?
C69 C70 C71 C72 -1.5(9) . . . . ?
C74 C73 C72 C71 2.7(9) . . . . ?
C46 C45 C44 C43 2.3(11) . . . . ?
C46 C41 C42 C43 -0.4(11) . . . . ?
C70 C71 C72 C73 -1.3(10) . . . . ?
C49 C54 C53 C52 -1.5(11) . . . . ?
C49 C48 N9 C55 177.0(8) . . . . ?
C49 C50 C51 C52 5.3(11) . . . . ?
C42 C43 C44 C45 -2.9(15) . . . . ?
C6 C1 C2 C3 -2.3(9) . . . . ?
C6 C5 C4 C3 3.6(9) . . . . ?
C54 C53 C52 C51 1.8(12) . . . . ?
C80 C79 C78 C77 0.2(11) . . . . ?
C28 N8 C26 O6 175.2(9) . . . . ?
C28 C29 C30 C31 174.6(9) . . . . ?
C28 C29 C34 C33 -178.6(10) . . . . ?
C76 C77 C78 C79 -0.1(10) . . . . ?
C39 C38 C37 C36 5.4(14) . . . . ?
C4 C3 C2 C1 4.5(11) . . . . ?
C32 C33 C34 C29 6.3(16) . . . . ?
C32 C31 C30 C29 1.1(13) . . . . ?
C30 C29 C34 C33 -3.9(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.185 772.9 155.4 ?
2 0.000 0.500 -0.464 772.9 155.4 ?
3 0.499 0.250 0.547 19.1 0.0 ?
4 0.499 0.250 0.047 19.1 0.0 ?
5 0.501 0.750 0.453 19.1 0.0 ?
6 0.501 0.750 0.953 19.1 0.0 ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.294
