# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_PKM_200B9A_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2130713'
loop_
_audit_author_name
_audit_author_address
'SUVENDU MAITY'
;Jadavpur University
India
;
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 N4 O4 S'
_chemical_formula_sum            'C25 H32 N4 O4 S'
_chemical_formula_weight         484.60

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3204(8)
_cell_length_b                   15.1349(11)
_cell_length_c                   20.1462(15)
_cell_angle_alpha                68.822(2)
_cell_angle_beta                 88.431(3)
_cell_angle_gamma                81.237(3)
_cell_volume                     2617.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.09

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   0.629
_exptl_transmission_factor_max   0.964
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.160
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72684
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9201
_reflns_number_gt                6404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+2.6747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9201
_refine_ls_number_parameters     629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S2 S -0.29063(10) 0.08633(6) 0.50516(4) 0.0407(2) Uani 1 1 d . . . . .
S1 S 0.31170(10) 0.34094(6) 0.47025(4) 0.0409(2) Uani 1 1 d . . . . .
O2 O -0.2258(3) -0.01029(16) 0.51895(12) 0.0487(6) Uani 1 1 d . . . . .
O6 O 0.1932(3) 0.41802(16) 0.43922(12) 0.0510(6) Uani 1 1 d . . . . .
O5 O 0.4263(3) 0.33255(18) 0.42164(11) 0.0519(7) Uani 1 1 d . . . . .
O3 O -0.3271(3) 0.11643(18) 0.56371(12) 0.0529(7) Uani 1 1 d . . . . .
O1 O 0.3503(3) 0.40424(18) 0.27834(12) 0.0543(7) Uani 1 1 d . . . . .
H1 H 0.342213 0.369676 0.319893 0.081 Uiso 1 1 calc R U . . .
O4 O 0.9011(3) 0.4397(2) 0.68756(13) 0.0587(7) Uani 1 1 d . . . . .
H4 H 0.834046 0.469384 0.658926 0.088 Uiso 1 1 calc R U . . .
N6 N 0.2641(3) 0.23822(19) 0.50185(14) 0.0402(7) Uani 1 1 d . . . . .
H6 H 0.310228 0.192599 0.490117 0.048 Uiso 1 1 calc R U . A -1
O8 O -0.1507(3) 0.1257(2) 0.69152(14) 0.0642(8) Uani 1 1 d . . . . .
N2 N 0.6078(3) 0.4235(2) 0.69177(14) 0.0467(8) Uani 1 1 d . . . . .
H2 H 0.595538 0.482715 0.687753 0.056 Uiso 1 1 calc R U . . .
N7 N 0.1348(3) 0.1287(2) 0.57447(15) 0.0455(7) Uani 1 1 d . . . . .
N3 N -0.4464(3) 0.1066(2) 0.46233(14) 0.0421(7) Uani 1 1 d . . . B -1
H3 H -0.523221 0.126215 0.480780 0.051 Uiso 1 1 calc R U . B -1
N8 N 0.0336(3) 0.0933(2) 0.62276(16) 0.0500(8) Uani 1 1 d . . . . .
N1 N 0.0871(3) 0.3448(2) 0.31450(15) 0.0488(8) Uani 1 1 d . . . . .
H1A H 0.106204 0.389661 0.328044 0.059 Uiso 1 1 calc R U . . .
N4 N -0.3578(3) 0.0382(2) 0.38075(16) 0.0537(8) Uani 1 1 d . . . . .
O7 O -0.4877(4) 0.0606(2) 0.21163(15) 0.0854(10) Uani 1 1 d . . . . .
C40 C 0.5307(3) 0.4001(2) 0.64464(15) 0.0330(7) Uani 1 1 d . . . . .
C43 C 0.3860(3) 0.3626(2) 0.54134(15) 0.0342(7) Uani 1 1 d . . . . .
C41 C 0.5564(4) 0.3100(2) 0.63978(17) 0.0406(8) Uani 1 1 d . . . . .
H41 H 0.622493 0.261737 0.671234 0.049 Uiso 1 1 calc R U . . .
C31 C 0.7064(4) 0.3576(2) 0.74678(17) 0.0398(8) Uani 1 1 d . . . . .
C46 C 0.1543(4) 0.2204(2) 0.54622(16) 0.0371(8) Uani 1 1 d . . . . .
C15 C -0.0040(4) 0.2842(2) 0.35666(17) 0.0401(8) Uani 1 1 d . . . . .
N5 N -0.3663(4) 0.0264(2) 0.31718(17) 0.0613(9) Uani 1 1 d . . . . .
C26 C 0.8510(4) 0.3695(2) 0.74362(17) 0.0410(8) Uani 1 1 d . . . . .
C45 C 0.4261(3) 0.4701(2) 0.59891(16) 0.0361(8) Uani 1 1 d . . . . .
H45 H 0.403863 0.529631 0.603425 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4843(4) 0.2919(2) 0.58860(17) 0.0417(8) Uani 1 1 d . . . . .
H42 H 0.501934 0.231171 0.585784 0.050 Uiso 1 1 calc R U . . .
C1 C 0.2863(4) 0.3697(2) 0.23410(17) 0.0419(8) Uani 1 1 d . . . . .
C44 C 0.3559(4) 0.4518(2) 0.54739(16) 0.0371(8) Uani 1 1 d . . . . .
H44 H 0.287983 0.499377 0.516501 0.045 Uiso 1 1 calc R U . . .
C18 C -0.1802(3) 0.1625(2) 0.44807(17) 0.0377(8) Uani 1 1 d . . . . .
C21 C -0.4618(4) 0.0940(2) 0.39796(17) 0.0396(8) Uani 1 1 d . . . . .
C17 C -0.1926(4) 0.2575(3) 0.44259(18) 0.0465(9) Uani 1 1 d . . . . .
H17 H -0.260456 0.280848 0.469298 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1519(4) 0.3400(2) 0.25110(17) 0.0425(8) Uani 1 1 d . . . . .
C19 C -0.0797(4) 0.1290(2) 0.40751(18) 0.0432(8) Uani 1 1 d . . . . .
H19 H -0.070626 0.065510 0.410846 0.052 Uiso 1 1 calc R U . . .
C16 C -0.1053(4) 0.3170(3) 0.39798(18) 0.0451(9) Uani 1 1 d . . . . .
H16 H -0.113815 0.380289 0.395250 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6581(4) 0.2861(2) 0.80317(18) 0.0445(9) Uani 1 1 d . . . . .
H30 H 0.560392 0.279398 0.804748 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7530(4) 0.2237(3) 0.85778(18) 0.0477(9) Uani 1 1 d . . . . .
C20 C 0.0068(4) 0.1890(3) 0.36236(18) 0.0451(9) Uani 1 1 d . . . . .
H20 H 0.073509 0.165578 0.335214 0.054 Uiso 1 1 calc R U . . .
C49 C -0.0515(4) 0.1553(3) 0.64203(18) 0.0469(9) Uani 1 1 d . . . . .
C27 C 0.9511(4) 0.3097(3) 0.79794(18) 0.0455(9) Uani 1 1 d . . . . .
C2 C 0.3547(4) 0.3675(3) 0.17211(18) 0.0477(9) Uani 1 1 d . . . . .
C22 C -0.5858(4) 0.1407(2) 0.35482(19) 0.0476(9) Uani 1 1 d . . . . .
H22 H -0.659578 0.178265 0.368967 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0833(4) 0.3069(3) 0.20618(18) 0.0497(9) Uani 1 1 d . . . . .
H5 H -0.007589 0.288164 0.217312 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1495(4) 0.3017(3) 0.14490(18) 0.0508(10) Uani 1 1 d . . . . .
C23 C -0.5942(4) 0.1290(3) 0.2920(2) 0.0554(10) Uani 1 1 d . . . . .
H23 H -0.673612 0.158676 0.260862 0.066 Uiso 1 1 calc R U . . .
C28 C 0.8961(4) 0.2385(3) 0.85309(18) 0.0514(10) Uani 1 1 d . . . . .
H28 H 0.960442 0.197820 0.889611 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2822(4) 0.3332(3) 0.12938(18) 0.0528(10) Uani 1 1 d . . . . .
H3A H 0.325786 0.331426 0.087710 0.063 Uiso 1 1 calc R U . . .
C47 C 0.0562(4) 0.2865(3) 0.5674(2) 0.0538(10) Uani 1 1 d . . . . .
H47 H 0.062101 0.351706 0.548657 0.065 Uiso 1 1 calc R U . . .
C24 C -0.4796(5) 0.0709(3) 0.2755(2) 0.0566(10) Uani 1 1 d . . . . .
C48 C -0.0441(5) 0.2536(3) 0.6146(2) 0.0592(11) Uani 1 1 d . . . . .
H48 H -0.108891 0.295710 0.629136 0.071 Uiso 1 1 calc R U . . .
C36 C 0.6984(5) 0.1460(3) 0.9213(2) 0.0667(12) Uani 1 1 d . . . . .
C32 C 1.1114(4) 0.3217(4) 0.7973(2) 0.0685(13) Uani 1 1 d . . . . .
C11 C 0.0770(5) 0.2656(3) 0.0939(2) 0.0670(12) Uani 1 1 d . . . . .
C7 C 0.5018(5) 0.4015(3) 0.1523(2) 0.0637(11) Uani 1 1 d . . . . .
C50 C -0.1592(5) 0.0249(3) 0.7186(2) 0.0858(15) Uani 1 1 d . . . . .
H50A H -0.179068 0.005210 0.680022 0.129 Uiso 1 1 calc R U . . .
H50B H -0.235640 0.012464 0.752156 0.129 Uiso 1 1 calc R U . . .
H50C H -0.068511 -0.010229 0.741914 0.129 Uiso 1 1 calc R U . . .
C10 C 0.5599(5) 0.3841(4) 0.0849(2) 0.0886(16) Uani 1 1 d . . . . .
H10A H 0.575742 0.316522 0.093898 0.133 Uiso 1 1 calc R U . . .
H10B H 0.649904 0.408805 0.072618 0.133 Uiso 1 1 calc R U . . .
H10C H 0.490339 0.416092 0.046227 0.133 Uiso 1 1 calc R U . . .
C9 C 0.6170(5) 0.3474(4) 0.2122(3) 0.0922(16) Uani 1 1 d . . . . .
H9A H 0.587588 0.359537 0.254536 0.138 Uiso 1 1 calc R U . . .
H9B H 0.708442 0.369146 0.197756 0.138 Uiso 1 1 calc R U . . .
H9C H 0.626865 0.279896 0.221593 0.138 Uiso 1 1 calc R U . . .
C14 C 0.1854(6) 0.1921(4) 0.0754(3) 0.1032(19) Uani 1 1 d . . . . .
H14A H 0.136410 0.164453 0.048137 0.155 Uiso 1 1 calc R U . . .
H14B H 0.226234 0.142486 0.118445 0.155 Uiso 1 1 calc R U . . .
H14C H 0.261482 0.223051 0.047934 0.155 Uiso 1 1 calc R U . . .
C34 C 1.1954(5) 0.2470(5) 0.8633(3) 0.119(2) Uani 1 1 d . . . . .
H34A H 1.295004 0.256787 0.861788 0.178 Uiso 1 1 calc R U . . .
H34B H 1.190815 0.183727 0.863954 0.178 Uiso 1 1 calc R U . . .
H34C H 1.152925 0.253670 0.905533 0.178 Uiso 1 1 calc R U . . .
C8 C 0.4842(6) 0.5102(3) 0.1362(3) 0.0915(16) Uani 1 1 d . . . . .
H8A H 0.412398 0.542947 0.098658 0.137 Uiso 1 1 calc R U . . .
H8B H 0.575335 0.532345 0.121675 0.137 Uiso 1 1 calc R U . . .
H8C H 0.453983 0.522980 0.178195 0.137 Uiso 1 1 calc R U . . .
C12 C -0.0518(6) 0.2150(4) 0.1274(3) 0.0967(17) Uani 1 1 d . . . . .
H12A H -0.124743 0.259331 0.138400 0.145 Uiso 1 1 calc R U . . .
H12B H -0.019456 0.161958 0.170327 0.145 Uiso 1 1 calc R U . . .
H12C H -0.091992 0.191913 0.094525 0.145 Uiso 1 1 calc R U . . .
C35 C 1.1836(5) 0.3059(5) 0.7333(3) 0.123(2) Uani 1 1 d . . . . .
H35A H 1.140303 0.354643 0.690383 0.185 Uiso 1 1 calc R U . . .
H35B H 1.170805 0.243995 0.733534 0.185 Uiso 1 1 calc R U . . .
H35C H 1.285429 0.308964 0.735340 0.185 Uiso 1 1 calc R U . . .
C39 C 0.6050(7) 0.0902(4) 0.8953(3) 0.122(2) Uani 1 1 d . . . . .
H39A H 0.663111 0.057561 0.868608 0.183 Uiso 1 1 calc R U . . .
H39B H 0.526542 0.133737 0.865436 0.183 Uiso 1 1 calc R U . . .
H39C H 0.566447 0.044209 0.935436 0.183 Uiso 1 1 calc R U . . .
C33 C 1.1255(6) 0.4188(5) 0.7993(3) 0.128(2) Uani 1 1 d . . . . .
H33A H 1.091496 0.467788 0.754678 0.192 Uiso 1 1 calc R U . . .
H33B H 1.225546 0.421237 0.807644 0.192 Uiso 1 1 calc R U . . .
H33C H 1.068498 0.429168 0.837020 0.192 Uiso 1 1 calc R U . . .
C38 C 0.8186(7) 0.0776(5) 0.9697(3) 0.147(3) Uani 1 1 d . . . . .
H38A H 0.777996 0.030024 1.008003 0.221 Uiso 1 1 calc R U . . .
H38B H 0.873440 0.112171 0.988864 0.221 Uiso 1 1 calc R U . . .
H38C H 0.881353 0.046770 0.943316 0.221 Uiso 1 1 calc R U . . .
C13 C 0.0227(7) 0.3504(4) 0.0272(3) 0.119(2) Uani 1 1 d . . . . .
H13A H -0.026291 0.328805 -0.004046 0.178 Uiso 1 1 calc R U . . .
H13B H 0.103515 0.379703 0.003431 0.178 Uiso 1 1 calc R U . . .
H13C H -0.043492 0.396396 0.039997 0.178 Uiso 1 1 calc R U . . .
C37 C 0.6025(7) 0.1940(4) 0.9657(3) 0.128(2) Uani 1 1 d . . . . .
H37A H 0.558408 0.146510 1.002380 0.192 Uiso 1 1 calc R U . . .
H37B H 0.528162 0.241398 0.935473 0.192 Uiso 1 1 calc R U . . .
H37C H 0.661031 0.224220 0.987038 0.192 Uiso 1 1 calc R U . . .
C25 C -0.3644(6) 0.0054(5) 0.1937(3) 0.127(2) Uani 1 1 d . . . . .
H25A H -0.278110 0.030797 0.197779 0.191 Uiso 1 1 calc R U . . .
H25B H -0.376532 0.008494 0.145733 0.191 Uiso 1 1 calc R U . . .
H25C H -0.355845 -0.060137 0.225684 0.191 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
S2 O2 1.424(2) . ?
S2 O3 1.426(2) . ?
S2 N3 1.639(3) . ?
S2 C18 1.746(3) . ?
S1 O6 1.446(2) . ?
S1 O5 1.451(2) . ?
S1 N6 1.581(3) . ?
S1 C43 1.761(3) . ?
O1 C1 1.373(4) . ?
O1 H1 0.8200 . ?
O4 C26 1.371(4) . ?
O4 H4 0.8200 . ?
N6 C46 1.334(4) . ?
N6 H6 0.8600 . ?
O8 C49 1.343(4) . ?
O8 C50 1.436(5) . ?
N2 C40 1.379(4) . ?
N2 C31 1.431(4) . ?
N2 H2 0.8600 . ?
N7 C46 1.336(4) . ?
N7 N8 1.360(4) . ?
N3 C21 1.391(4) . ?
N3 H3 0.8600 . ?
N8 C49 1.297(4) . ?
N1 C15 1.385(4) . ?
N1 C6 1.419(4) . ?
N1 H1A 0.8600 . ?
N4 C21 1.310(4) . ?
N4 N5 1.361(4) . ?
O7 C24 1.357(4) . ?
O7 C25 1.432(6) . ?
C40 C41 1.386(4) . ?
C40 C45 1.396(4) . ?
C43 C42 1.380(4) . ?
C43 C44 1.385(4) . ?
C41 C42 1.374(4) . ?
C41 H41 0.9300 . ?
C31 C30 1.377(5) . ?
C31 C26 1.383(5) . ?
C46 C47 1.424(5) . ?
C15 C20 1.393(5) . ?
C15 C16 1.394(4) . ?
N5 C24 1.303(5) . ?
C26 C27 1.403(5) . ?
C45 C44 1.372(4) . ?
C45 H45 0.9300 . ?
C42 H42 0.9300 . ?
C1 C6 1.387(5) . ?
C1 C2 1.395(5) . ?
C44 H44 0.9300 . ?
C18 C19 1.384(4) . ?
C18 C17 1.389(5) . ?
C21 C22 1.398(5) . ?
C17 C16 1.371(5) . ?
C17 H17 0.9300 . ?
C6 C5 1.392(5) . ?
C19 C20 1.373(5) . ?
C19 H19 0.9300 . ?
C16 H16 0.9300 . ?
C30 C29 1.390(5) . ?
C30 H30 0.9300 . ?
C29 C28 1.380(5) . ?
C29 C36 1.530(5) . ?
C20 H20 0.9300 . ?
C49 C48 1.399(5) . ?
C27 C28 1.390(5) . ?
C27 C32 1.531(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.529(5) . ?
C22 C23 1.345(5) . ?
C22 H22 0.9300 . ?
C5 C4 1.387(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.381(5) . ?
C4 C11 1.538(5) . ?
C23 C24 1.389(5) . ?
C23 H23 0.9300 . ?
C28 H28 0.9300 . ?
C3 H3A 0.9300 . ?
C47 C48 1.333(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C36 C38 1.502(6) . ?
C36 C39 1.520(6) . ?
C36 C37 1.534(7) . ?
C32 C33 1.511(7) . ?
C32 C35 1.516(6) . ?
C32 C34 1.537(6) . ?
C11 C13 1.517(6) . ?
C11 C14 1.528(6) . ?
C11 C12 1.532(6) . ?
C7 C9 1.538(6) . ?
C7 C8 1.540(6) . ?
C7 C10 1.544(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O2 S2 O3 119.08(14) . . ?
O2 S2 N3 108.82(15) . . ?
O3 S2 N3 103.65(15) . . ?
O2 S2 C18 108.63(15) . . ?
O3 S2 C18 109.32(15) . . ?
N3 S2 C18 106.63(15) . . ?
O6 S1 O5 114.70(15) . . ?
O6 S1 N6 114.04(15) . . ?
O5 S1 N6 104.98(15) . . ?
O6 S1 C43 106.80(15) . . ?
O5 S1 C43 108.78(15) . . ?
N6 S1 C43 107.26(14) . . ?
C1 O1 H1 109.5 . . ?
C26 O4 H4 109.5 . . ?
C46 N6 S1 121.8(2) . . ?
C46 N6 H6 119.1 . . ?
S1 N6 H6 119.1 . . ?
C49 O8 C50 116.8(3) . . ?
C40 N2 C31 125.5(3) . . ?
C40 N2 H2 117.3 . . ?
C31 N2 H2 117.3 . . ?
C46 N7 N8 125.9(3) . . ?
C21 N3 S2 124.0(2) . . ?
C21 N3 H3 118.0 . . ?
S2 N3 H3 118.0 . . ?
C49 N8 N7 116.1(3) . . ?
C15 N1 C6 126.2(3) . . ?
C15 N1 H1A 116.9 . . ?
C6 N1 H1A 116.9 . . ?
C21 N4 N5 119.7(3) . . ?
C24 O7 C25 116.3(4) . . ?
N2 C40 C41 122.1(3) . . ?
N2 C40 C45 119.0(3) . . ?
C41 C40 C45 118.8(3) . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 S1 119.4(2) . . ?
C44 C43 S1 121.0(2) . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 N2 121.0(3) . . ?
C26 C31 N2 118.5(3) . . ?
N6 C46 N7 115.6(3) . . ?
N6 C46 C47 128.2(3) . . ?
N7 C46 C47 116.2(3) . . ?
N1 C15 C20 122.1(3) . . ?
N1 C15 C16 119.7(3) . . ?
C20 C15 C16 118.1(3) . . ?
C24 N5 N4 118.2(3) . . ?
O4 C26 C31 121.2(3) . . ?
O4 C26 C27 117.9(3) . . ?
C31 C26 C27 120.9(3) . . ?
C44 C45 C40 120.6(3) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
O1 C1 C6 119.0(3) . . ?
O1 C1 C2 119.8(3) . . ?
C6 C1 C2 121.2(3) . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 S2 120.4(3) . . ?
C17 C18 S2 120.4(3) . . ?
N4 C21 N3 117.8(3) . . ?
N4 C21 C22 123.0(3) . . ?
N3 C21 C22 119.3(3) . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 N1 118.6(3) . . ?
C5 C6 N1 121.4(3) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C28 C29 C30 116.7(3) . . ?
C28 C29 C36 122.3(3) . . ?
C30 C29 C36 121.0(3) . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
N8 C49 O8 119.8(3) . . ?
N8 C49 C48 123.1(3) . . ?
O8 C49 C48 117.1(3) . . ?
C28 C27 C26 115.9(3) . . ?
C28 C27 C32 121.5(3) . . ?
C26 C27 C32 122.5(3) . . ?
C3 C2 C1 116.6(3) . . ?
C3 C2 C7 121.9(3) . . ?
C1 C2 C7 121.6(3) . . ?
C23 C22 C21 117.3(4) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C11 120.3(3) . . ?
C5 C4 C11 122.0(4) . . ?
C22 C23 C24 117.4(4) . . ?
C22 C23 H23 121.3 . . ?
C24 C23 H23 121.3 . . ?
C29 C28 C27 124.9(3) . . ?
C29 C28 H28 117.5 . . ?
C27 C28 H28 117.5 . . ?
C4 C3 C2 124.1(3) . . ?
C4 C3 H3A 118.0 . . ?
C2 C3 H3A 118.0 . . ?
C48 C47 C46 119.0(3) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
N5 C24 O7 118.5(4) . . ?
N5 C24 C23 124.3(3) . . ?
O7 C24 C23 117.2(4) . . ?
C47 C48 C49 119.6(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C38 C36 C39 109.4(5) . . ?
C38 C36 C29 113.2(4) . . ?
C39 C36 C29 110.0(4) . . ?
C38 C36 C37 107.5(5) . . ?
C39 C36 C37 107.6(5) . . ?
C29 C36 C37 108.9(4) . . ?
C33 C32 C35 112.1(5) . . ?
C33 C32 C27 110.2(4) . . ?
C35 C32 C27 110.3(4) . . ?
C33 C32 C34 106.4(4) . . ?
C35 C32 C34 106.3(4) . . ?
C27 C32 C34 111.4(4) . . ?
C13 C11 C14 110.7(4) . . ?
C13 C11 C12 108.5(4) . . ?
C14 C11 C12 106.4(4) . . ?
C13 C11 C4 109.0(4) . . ?
C14 C11 C4 110.0(4) . . ?
C12 C11 C4 112.1(3) . . ?
C2 C7 C9 111.4(3) . . ?
C2 C7 C8 109.2(4) . . ?
C9 C7 C8 110.4(4) . . ?
C2 C7 C10 111.5(4) . . ?
C9 C7 C10 106.8(4) . . ?
C8 C7 C10 107.4(4) . . ?
O8 C50 H50A 109.5 . . ?
O8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O6 S1 N6 C46 -50.0(3) . . . . ?
O5 S1 N6 C46 -176.4(2) . . . . ?
C43 S1 N6 C46 68.0(3) . . . . ?
O2 S2 N3 C21 -57.0(3) . . . . ?
O3 S2 N3 C21 175.3(3) . . . . ?
C18 S2 N3 C21 60.0(3) . . . . ?
C46 N7 N8 C49 0.6(5) . . . . ?
C31 N2 C40 C41 -8.9(5) . . . . ?
C31 N2 C40 C45 172.9(3) . . . . ?
O6 S1 C43 C42 168.6(3) . . . . ?
O5 S1 C43 C42 -67.1(3) . . . . ?
N6 S1 C43 C42 46.0(3) . . . . ?
O6 S1 C43 C44 -16.3(3) . . . . ?
O5 S1 C43 C44 108.0(3) . . . . ?
N6 S1 C43 C44 -138.9(3) . . . . ?
N2 C40 C41 C42 -175.3(3) . . . . ?
C45 C40 C41 C42 2.9(5) . . . . ?
C40 N2 C31 C30 -65.3(5) . . . . ?
C40 N2 C31 C26 117.2(4) . . . . ?
S1 N6 C46 N7 -173.6(2) . . . . ?
S1 N6 C46 C47 6.1(5) . . . . ?
N8 N7 C46 N6 177.5(3) . . . . ?
N8 N7 C46 C47 -2.2(5) . . . . ?
C6 N1 C15 C20 30.1(5) . . . . ?
C6 N1 C15 C16 -153.3(3) . . . . ?
C21 N4 N5 C24 -0.7(5) . . . . ?
C30 C31 C26 O4 179.4(3) . . . . ?
N2 C31 C26 O4 -3.1(5) . . . . ?
C30 C31 C26 C27 -0.6(5) . . . . ?
N2 C31 C26 C27 176.9(3) . . . . ?
N2 C40 C45 C44 174.6(3) . . . . ?
C41 C40 C45 C44 -3.7(5) . . . . ?
C40 C41 C42 C43 0.2(5) . . . . ?
C44 C43 C42 C41 -2.4(5) . . . . ?
S1 C43 C42 C41 172.7(3) . . . . ?
C40 C45 C44 C43 1.4(5) . . . . ?
C42 C43 C44 C45 1.6(5) . . . . ?
S1 C43 C44 C45 -173.5(3) . . . . ?
O2 S2 C18 C19 19.5(3) . . . . ?
O3 S2 C18 C19 150.9(3) . . . . ?
N3 S2 C18 C19 -97.6(3) . . . . ?
O2 S2 C18 C17 -160.7(3) . . . . ?
O3 S2 C18 C17 -29.3(3) . . . . ?
N3 S2 C18 C17 82.1(3) . . . . ?
N5 N4 C21 N3 -177.9(3) . . . . ?
N5 N4 C21 C22 2.2(5) . . . . ?
S2 N3 C21 N4 20.4(4) . . . . ?
S2 N3 C21 C22 -159.7(3) . . . . ?
C19 C18 C17 C16 -0.6(5) . . . . ?
S2 C18 C17 C16 179.7(3) . . . . ?
O1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
O1 C1 C6 N1 -1.2(5) . . . . ?
C2 C1 C6 N1 -179.3(3) . . . . ?
C15 N1 C6 C1 -149.1(3) . . . . ?
C15 N1 C6 C5 31.2(5) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
S2 C18 C19 C20 179.7(3) . . . . ?
C18 C17 C16 C15 0.8(5) . . . . ?
N1 C15 C16 C17 -177.1(3) . . . . ?
C20 C15 C16 C17 -0.5(5) . . . . ?
C26 C31 C30 C29 -0.6(5) . . . . ?
N2 C31 C30 C29 -178.1(3) . . . . ?
C31 C30 C29 C28 1.3(5) . . . . ?
C31 C30 C29 C36 178.4(3) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
N1 C15 C20 C19 176.5(3) . . . . ?
C16 C15 C20 C19 -0.1(5) . . . . ?
N7 N8 C49 O8 -177.5(3) . . . . ?
N7 N8 C49 C48 1.3(5) . . . . ?
C50 O8 C49 N8 -2.1(5) . . . . ?
C50 O8 C49 C48 179.1(4) . . . . ?
O4 C26 C27 C28 -179.0(3) . . . . ?
C31 C26 C27 C28 1.0(5) . . . . ?
O4 C26 C27 C32 1.3(5) . . . . ?
C31 C26 C27 C32 -178.8(4) . . . . ?
O1 C1 C2 C3 -178.9(3) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
O1 C1 C2 C7 1.0(5) . . . . ?
C6 C1 C2 C7 179.1(3) . . . . ?
N4 C21 C22 C23 -2.2(5) . . . . ?
N3 C21 C22 C23 177.9(3) . . . . ?
C1 C6 C5 C4 1.1(5) . . . . ?
N1 C6 C5 C4 -179.2(3) . . . . ?
C6 C5 C4 C3 -2.1(5) . . . . ?
C6 C5 C4 C11 -179.9(3) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C30 C29 C28 C27 -0.8(6) . . . . ?
C36 C29 C28 C27 -177.9(4) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C32 C27 C28 C29 179.5(4) . . . . ?
C5 C4 C3 C2 1.6(6) . . . . ?
C11 C4 C3 C2 179.5(4) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C7 C2 C3 C4 179.9(4) . . . . ?
N6 C46 C47 C48 -177.8(3) . . . . ?
N7 C46 C47 C48 1.9(5) . . . . ?
N4 N5 C24 O7 179.0(3) . . . . ?
N4 N5 C24 C23 -0.9(6) . . . . ?
C25 O7 C24 N5 -3.8(6) . . . . ?
C25 O7 C24 C23 176.2(4) . . . . ?
C22 C23 C24 N5 0.9(6) . . . . ?
C22 C23 C24 O7 -179.0(4) . . . . ?
C46 C47 C48 C49 -0.2(6) . . . . ?
N8 C49 C48 C47 -1.5(6) . . . . ?
O8 C49 C48 C47 177.3(4) . . . . ?
C28 C29 C36 C38 -10.7(6) . . . . ?
C30 C29 C36 C38 172.3(5) . . . . ?
C28 C29 C36 C39 -133.5(5) . . . . ?
C30 C29 C36 C39 49.5(6) . . . . ?
C28 C29 C36 C37 108.8(5) . . . . ?
C30 C29 C36 C37 -68.2(5) . . . . ?
C28 C27 C32 C33 -117.9(4) . . . . ?
C26 C27 C32 C33 61.9(5) . . . . ?
C28 C27 C32 C35 117.8(5) . . . . ?
C26 C27 C32 C35 -62.5(6) . . . . ?
C28 C27 C32 C34 -0.1(6) . . . . ?
C26 C27 C32 C34 179.7(4) . . . . ?
C3 C4 C11 C13 -71.7(5) . . . . ?
C5 C4 C11 C13 106.1(5) . . . . ?
C3 C4 C11 C14 49.9(5) . . . . ?
C5 C4 C11 C14 -132.3(4) . . . . ?
C3 C4 C11 C12 168.2(4) . . . . ?
C5 C4 C11 C12 -14.1(6) . . . . ?
C3 C2 C7 C9 -124.1(4) . . . . ?
C1 C2 C7 C9 56.1(5) . . . . ?
C3 C2 C7 C8 113.7(4) . . . . ?
C1 C2 C7 C8 -66.2(5) . . . . ?
C3 C2 C7 C10 -4.9(5) . . . . ?
C1 C2 C7 C10 175.3(4) . . . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.047

