# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_mo_siddharth_108502_0m_sx
_audit_block_doi                 10.5517/ccdc.csd.cc2jqfl9
_database_code_depnum_ccdc_archive 'CCDC 2345261'
loop_
_audit_author_name
_audit_author_address
'Siddharth Sharma'
;mohanlal sukhadia university
India
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        sidharth
_chemical_formula_moiety         'C23 H21 N O4 S, C23 H20 N O4 S'
_chemical_formula_sum            'C46 H41 N2 O8 S2'
_chemical_formula_weight         813.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.581(3)
_cell_length_b                   10.781(3)
_cell_length_c                   20.524(6)
_cell_angle_alpha                88.303(9)
_cell_angle_beta                 85.635(9)
_cell_angle_gamma                63.604(8)
_cell_volume                     2090.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7376
_cell_measurement_temperature    197.00
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Rigaku
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             854
_exptl_crystal_preparation       difussion
_exptl_crystal_recrystallization_method 'at RT'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7113
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      197.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  mo_siddharth_108502_0m_sx
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6750
_reflns_number_total             7113
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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         0.285
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.132
_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)+(0.1260P)²+1.2816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2217
_refine_special_details          'H refine freely'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.652(2)
 0.348(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(H,H) groups, All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C00D(H00E,H00F), C00H(H00A,H00B), C00U(H00C,H00D)
3.b Me refined with riding coordinates:
 C01D(H01D,H01E,H01F)
3.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01H), C01B(H01J), C01E(H01K), C01F(H01L),
 C01G(H01G), C01H(H01M), C01I(H01I), C01J(H01N), C01K(H01O)
3.d Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01L(H01P,H01Q,H01R), C01M(H01S,H01T,H01U)
;
_atom_sites_solution_hydrogens   geom
_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
S001 S 0.93341(12) 0.15822(10) 0.30948(5) 0.0582(3) Uani 1 1 d . . . . .
S002 S 0.40278(11) 0.94313(11) 0.32124(5) 0.0564(3) Uani 1 1 d . . . . .
O003 O 0.6273(3) 0.6963(3) 0.20460(16) 0.0564(7) Uani 1 1 d . . . . .
O004 O 0.3396(3) 0.6666(3) 0.15276(16) 0.0622(7) Uani 1 1 d . . . . .
N005 N 0.2502(3) 0.9173(3) 0.22500(15) 0.0458(7) Uani 1 1 d . . . . .
O006 O 0.1448(3) 0.6552(3) 0.19760(17) 0.0664(8) Uani 1 1 d . . . . .
O007 O 0.3310(4) 1.0797(3) 0.21108(17) 0.0702(9) Uani 1 1 d . . . . .
O008 O 0.3090(4) 0.7581(3) 0.30489(16) 0.0669(8) Uani 1 1 d . . . . .
O009 O 0.7986(4) 0.4296(3) 0.30887(17) 0.0710(9) Uani 1 1 d . . . . .
O00A O 0.8355(4) 0.1058(3) 0.20560(17) 0.0718(9) Uani 1 1 d . . . . .
N00B N 0.7377(3) 0.3349(3) 0.22768(16) 0.0475(7) Uani 1 1 d . . . . .
O00C O 0.8188(3) 0.5196(3) 0.15802(17) 0.0697(9) Uani 1 1 d . . . . .
C00D C 0.1526(4) 0.8634(4) 0.20846(19) 0.0447(8) Uani 1 1 d . . . . .
H00E H 0.091613 0.923380 0.174857 0.054 Uiso 1 1 calc R U . . .
H00F H 0.090824 0.866808 0.247781 0.054 Uiso 1 1 calc R U . . .
C00E C 0.9857(4) 0.2126(4) 0.3793(2) 0.0526(9) Uani 1 1 d . . . . .
C00F C 0.2276(4) 0.7168(4) 0.18313(18) 0.0462(8) Uani 1 1 d . . . . .
C00G C 0.7514(4) 0.2224(4) 0.19124(19) 0.0471(8) Uani 1 1 d . . . . .
C00H C 0.6348(4) 0.4775(4) 0.2147(2) 0.0473(8) Uani 1 1 d . . . . .
H00A H 0.576677 0.519656 0.255501 0.057 Uiso 1 1 calc R U . . .
H00B H 0.570836 0.476839 0.182098 0.057 Uiso 1 1 calc R U . . .
C00I C 0.7083(4) 0.5634(4) 0.18947(19) 0.0484(8) Uani 1 1 d . . . . .
C00J C 0.2622(4) 1.0256(4) 0.19115(19) 0.0490(8) Uani 1 1 d . . . . .
C00K C 0.3173(4) 0.8593(4) 0.2832(2) 0.0505(9) Uani 1 1 d . . . . .
C00L C 0.5902(4) 0.3266(4) 0.0277(2) 0.0554(9) Uani 1 1 d . . . . .
H00L H 0.599759 0.373183 -0.010998 0.067 Uiso 1 1 calc R U . . .
C00M C 0.6600(4) 0.2473(3) 0.13622(18) 0.0443(8) Uani 1 1 d . . . . .
C00N C 0.6719(4) 0.3159(4) 0.07935(19) 0.0511(9) Uani 1 1 d . . . . .
H00N H 0.736225 0.355727 0.075825 0.061 Uiso 1 1 calc R U . . .
C00O C 0.4956(5) 0.2707(5) 0.0317(2) 0.0586(10) Uani 1 1 d . . . . .
C00P C 0.3879(5) 0.9156(5) 0.4523(2) 0.0625(11) Uani 1 1 d . . . . .
H00P H 0.326447 1.011999 0.451393 0.075 Uiso 1 1 calc R U . . .
C00Q C 0.5670(5) 0.1888(4) 0.1396(2) 0.0554(9) Uani 1 1 d . . . . .
H00Q H 0.559827 0.138861 0.177461 0.066 Uiso 1 1 calc R U . . .
C00R C 0.4418(4) 0.8443(5) 0.3948(2) 0.0560(9) Uani 1 1 d . . . . .
C00S C 0.1026(4) 1.2132(4) 0.1220(2) 0.0577(10) Uani 1 1 d . . . . .
H00S H 0.080957 1.274317 0.158050 0.069 Uiso 1 1 calc R U . . .
C00T C 0.0446(5) 1.2636(5) 0.0633(2) 0.0625(11) Uani 1 1 d . . . . .
H00T H -0.015971 1.359616 0.059388 0.075 Uiso 1 1 calc R U . . .
C00U C 0.6823(5) 0.7945(4) 0.1845(3) 0.0637(11) Uani 1 1 d . . . . .
H00C H 0.602755 0.887648 0.179912 0.076 Uiso 1 1 calc R U . . .
H00D H 0.735906 0.766497 0.141460 0.076 Uiso 1 1 calc R U . . .
C00V C 0.1926(4) 1.0734(4) 0.1287(2) 0.0503(9) Uani 1 1 d . . . . .
C00W C 0.0730(5) 1.1767(5) 0.0095(2) 0.0642(11) Uani 1 1 d . . . . .
C00X C 0.9677(5) 0.2459(5) 0.4961(2) 0.0598(10) Uani 1 1 d . . . . .
C00Y C 1.0701(5) 0.2946(5) 0.4888(2) 0.0599(10) Uani 1 1 d . . . . .
C00Z C 0.4220(6) 0.8485(6) 0.5126(2) 0.0698(13) Uani 1 1 d . . . . .
C010 C 0.8159(4) 0.3248(4) 0.28231(19) 0.0495(9) Uani 1 1 d . . . . .
C011 C 0.5333(5) 0.7024(5) 0.3956(3) 0.0679(12) Uani 1 1 d . . . . .
H011 H 0.573265 0.653904 0.355550 0.081 Uiso 1 1 calc R U . . .
C012 C 0.4851(5) 0.2023(5) 0.0887(2) 0.0646(11) Uani 1 1 d . . . . .
H012 H 0.419546 0.163964 0.092615 0.078 Uiso 1 1 calc R U . . .
C013 C 0.2219(5) 0.9866(5) 0.0752(2) 0.0644(11) Uani 1 1 d . . . . .
H013 H 0.282438 0.890411 0.078817 0.077 Uiso 1 1 calc R U . . .
C014 C 1.0902(5) 0.2579(5) 0.3725(2) 0.0665(11) Uani 1 1 d . . . . .
H014 H 1.133032 0.260718 0.330394 0.080 Uiso 1 1 calc R U . . .
C015 C 0.9251(5) 0.2058(5) 0.4395(2) 0.0629(10) Uani 1 1 d . . . . .
H015 H 0.854215 0.174162 0.443708 0.075 Uiso 1 1 calc R U . . .
C016 C 1.1315(5) 0.2984(6) 0.4262(3) 0.0739(13) Uani 1 1 d . . . . .
H016 H 1.202709 0.329484 0.421098 0.089 Uiso 1 1 calc R U . . .
C017 C 1.1087(6) 0.3386(7) 0.5455(3) 0.0825(15) Uani 1 1 d . . . . .
H017 H 1.179342 0.370629 0.541615 0.099 Uiso 1 1 calc R U . . .
C018 C 1.0459(7) 0.3353(7) 0.6048(3) 0.0915(18) Uani 1 1 d . . . . .
H018 H 1.071438 0.366889 0.642059 0.110 Uiso 1 1 calc R U . . .
C019 C 0.7766(6) 0.8001(6) 0.2335(3) 0.0804(15) Uani 1 1 d . . . . .
H01A H 0.803154 0.874757 0.222182 0.121 Uiso 1 1 calc R U . . .
H01B H 0.862019 0.711559 0.233527 0.121 Uiso 1 1 calc R U . . .
H01C H 0.726790 0.817582 0.276980 0.121 Uiso 1 1 calc R U . . .
C01A C 0.3681(8) 0.9219(8) 0.5733(3) 0.0927(19) Uani 1 1 d . . . . .
H01H H 0.308290 1.018737 0.573346 0.111 Uiso 1 1 calc R U . . .
C01B C 0.5656(6) 0.6327(6) 0.4538(3) 0.0815(15) Uani 1 1 d . . . . .
H01J H 0.626322 0.536112 0.454098 0.098 Uiso 1 1 calc R U . . .
C01C C 0.5072(6) 0.7066(7) 0.5141(3) 0.0748(14) Uani 1 1 d . . . . .
C01D C 0.4052(7) 0.2857(8) -0.0242(3) 0.0951(19) Uani 1 1 d . . . . .
H01D H 0.344535 0.239961 -0.013042 0.143 Uiso 1 1 calc R U . . .
H01E H 0.346236 0.384169 -0.032309 0.143 Uiso 1 1 calc R U . . .
H01F H 0.466149 0.242699 -0.063573 0.143 Uiso 1 1 calc R U . . .
C01E C 0.2003(8) 0.5100(5) 0.1805(3) 0.0925(19) Uani 1 1 d . . . . .
H01K H 0.212517 0.476239 0.137046 0.111 Uiso 1 1 calc R U . . .
C01F C 0.5397(8) 0.6378(9) 0.5762(4) 0.106(2) Uani 1 1 d . . . . .
H01L H 0.597988 0.540905 0.578253 0.128 Uiso 1 1 calc R U . . .
C01G C 0.9459(9) 0.2873(8) 0.6120(3) 0.106(2) Uani 1 1 d . . . . .
H01G H 0.904827 0.283520 0.654410 0.127 Uiso 1 1 calc R U . . .
C01H C 0.1636(6) 1.0393(5) 0.0167(2) 0.0726(13) Uani 1 1 d . . . . .
H01M H 0.186936 0.978670 -0.019618 0.087 Uiso 1 1 calc R U . . .
C01I C 0.9044(8) 0.2448(8) 0.5594(3) 0.0939(19) Uani 1 1 d . . . . .
H01I H 0.832828 0.214246 0.565071 0.113 Uiso 1 1 calc R U . . .
C01J C 0.4022(10) 0.8536(11) 0.6306(3) 0.114(3) Uani 1 1 d . . . . .
H01N H 0.367525 0.903878 0.670533 0.137 Uiso 1 1 calc R U . . .
C01K C 0.4848(10) 0.7151(12) 0.6323(3) 0.111(3) Uani 1 1 d . . . . .
H01O H 0.505306 0.670350 0.673368 0.133 Uiso 1 1 calc R U . . .
C01L C 0.0058(7) 1.2324(9) -0.0541(3) 0.101(2) Uani 1 1 d . . . . .
H01P H 0.031562 1.155578 -0.084771 0.14(3) Uiso 1 1 calc R . . . .
H01Q H 0.039510 1.297871 -0.072779 0.212 Uiso 1 1 calc R U . . .
H01R H -0.097310 1.279745 -0.045943 0.212 Uiso 1 1 calc R U . . .
C01M C 0.2328(13) 0.4277(7) 0.2347(4) 0.145(4) Uani 1 1 d . . . . .
H01S H 0.243019 0.335708 0.223641 0.217 Uiso 1 1 calc R U . . .
H01T H 0.156906 0.469233 0.269217 0.217 Uiso 1 1 calc R U . . .
H01U H 0.321792 0.419155 0.250009 0.217 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
S001 C00E 1.778(4) . ?
S001 C010 1.773(4) . ?
S002 C00K 1.767(4) . ?
S002 C00R 1.787(5) . ?
O003 C00I 1.334(4) . ?
O003 C00U 1.455(5) . ?
O004 C00F 1.193(5) . ?
N005 C00D 1.456(5) . ?
N005 C00J 1.390(5) . ?
N005 C00K 1.418(5) . ?
O006 C00F 1.329(5) . ?
O006 C01E 1.450(5) . ?
O007 C00J 1.214(5) . ?
O008 C00K 1.202(5) . ?
O009 C010 1.202(5) . ?
O00A C00G 1.217(5) . ?
N00B C00G 1.389(5) . ?
N00B C00H 1.467(4) . ?
N00B C010 1.417(5) . ?
O00C C00I 1.192(5) . ?
C00D H00E 0.9900 . ?
C00D H00F 0.9900 . ?
C00D C00F 1.506(5) . ?
C00E C014 1.391(7) . ?
C00E C015 1.364(6) . ?
C00G C00M 1.483(5) . ?
C00H H00A 0.9900 . ?
C00H H00B 0.9900 . ?
C00H C00I 1.510(6) . ?
C00J C00V 1.489(6) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.389(6) . ?
C00L C00O 1.375(6) . ?
C00M C00N 1.391(6) . ?
C00M C00Q 1.382(5) . ?
C00N H00N 0.9500 . ?
C00O C012 1.390(7) . ?
C00O C01D 1.508(7) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.367(6) . ?
C00P C00Z 1.403(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C012 1.371(6) . ?
C00R C011 1.401(7) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.379(7) . ?
C00S C00V 1.388(6) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.395(7) . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00U C019 1.490(7) . ?
C00V C013 1.390(6) . ?
C00W C01H 1.372(7) . ?
C00W C01L 1.512(7) . ?
C00X C00Y 1.395(6) . ?
C00X C015 1.421(6) . ?
C00X C01I 1.418(7) . ?
C00Y C016 1.404(7) . ?
C00Y C017 1.423(7) . ?
C00Z C01A 1.433(7) . ?
C00Z C01C 1.388(8) . ?
C011 H011 0.9500 . ?
C011 C01B 1.375(8) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C01H 1.379(7) . ?
C014 H014 0.9500 . ?
C014 C016 1.367(7) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C018 1.348(9) . ?
C018 H018 0.9500 . ?
C018 C01G 1.367(10) . ?
C019 H01A 0.9800 . ?
C019 H01B 0.9800 . ?
C019 H01C 0.9800 . ?
C01A H01H 0.9500 . ?
C01A C01J 1.354(10) . ?
C01B H01J 0.9500 . ?
C01B C01C 1.432(8) . ?
C01C C01F 1.441(8) . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01E H01K 0.9500 . ?
C01E C01M 1.368(10) . ?
C01F H01L 0.9500 . ?
C01F C01K 1.371(11) . ?
C01G H01G 0.9500 . ?
C01G C01I 1.360(9) . ?
C01H H01M 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01N 0.9500 . ?
C01J C01K 1.355(12) . ?
C01K H01O 0.9500 . ?
C01L H01P 0.9800 . ?
C01L H01Q 0.9800 . ?
C01L H01R 0.9800 . ?
C01M H01S 0.9800 . ?
C01M H01T 0.9800 . ?
C01M H01U 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C010 S001 C00E 97.47(18) . . ?
C00K S002 C00R 98.6(2) . . ?
C00I O003 C00U 117.3(3) . . ?
C00J N005 C00D 122.6(3) . . ?
C00J N005 C00K 124.2(3) . . ?
C00K N005 C00D 112.7(3) . . ?
C00F O006 C01E 117.4(4) . . ?
C00G N00B C00H 122.8(3) . . ?
C00G N00B C010 124.4(3) . . ?
C010 N00B C00H 112.8(3) . . ?
N005 C00D H00E 109.1 . . ?
N005 C00D H00F 109.1 . . ?
N005 C00D C00F 112.5(3) . . ?
H00E C00D H00F 107.8 . . ?
C00F C00D H00E 109.1 . . ?
C00F C00D H00F 109.1 . . ?
C014 C00E S001 120.1(3) . . ?
C015 C00E S001 119.4(3) . . ?
C015 C00E C014 120.6(4) . . ?
O004 C00F O006 125.8(3) . . ?
O004 C00F C00D 125.8(4) . . ?
O006 C00F C00D 108.4(3) . . ?
O00A C00G N00B 119.8(4) . . ?
O00A C00G C00M 121.3(3) . . ?
N00B C00G C00M 118.9(3) . . ?
N00B C00H H00A 109.4 . . ?
N00B C00H H00B 109.4 . . ?
N00B C00H C00I 111.0(3) . . ?
H00A C00H H00B 108.0 . . ?
C00I C00H H00A 109.4 . . ?
C00I C00H H00B 109.4 . . ?
O003 C00I C00H 109.7(3) . . ?
O00C C00I O003 125.2(4) . . ?
O00C C00I C00H 124.9(3) . . ?
N005 C00J C00V 119.4(3) . . ?
O007 C00J N005 120.9(4) . . ?
O007 C00J C00V 119.7(4) . . ?
N005 C00K S002 118.2(3) . . ?
O008 C00K S002 123.7(3) . . ?
O008 C00K N005 118.1(3) . . ?
C00N C00L H00L 119.5 . . ?
C00O C00L H00L 119.5 . . ?
C00O C00L C00N 121.0(4) . . ?
C00N C00M C00G 123.3(3) . . ?
C00Q C00M C00G 117.9(3) . . ?
C00Q C00M C00N 118.6(4) . . ?
C00L C00N C00M 120.3(4) . . ?
C00L C00N H00N 119.8 . . ?
C00M C00N H00N 119.8 . . ?
C00L C00O C012 118.0(4) . . ?
C00L C00O C01D 120.5(5) . . ?
C012 C00O C01D 121.5(5) . . ?
C00R C00P H00P 119.5 . . ?
C00R C00P C00Z 120.9(5) . . ?
C00Z C00P H00P 119.5 . . ?
C00M C00Q H00Q 119.7 . . ?
C012 C00Q C00M 120.5(4) . . ?
C012 C00Q H00Q 119.7 . . ?
C00P C00R S002 116.9(4) . . ?
C00P C00R C011 120.0(4) . . ?
C011 C00R S002 122.8(3) . . ?
C00T C00S H00S 119.9 . . ?
C00T C00S C00V 120.3(4) . . ?
C00V C00S H00S 119.9 . . ?
C00S C00T H00T 119.3 . . ?
C00S C00T C00W 121.5(4) . . ?
C00W C00T H00T 119.3 . . ?
O003 C00U H00C 109.6 . . ?
O003 C00U H00D 109.6 . . ?
O003 C00U C019 110.5(4) . . ?
H00C C00U H00D 108.1 . . ?
C019 C00U H00C 109.6 . . ?
C019 C00U H00D 109.6 . . ?
C00S C00V C00J 118.4(3) . . ?
C00S C00V C013 118.5(4) . . ?
C013 C00V C00J 122.9(4) . . ?
C00T C00W C01L 121.1(5) . . ?
C01H C00W C00T 117.4(4) . . ?
C01H C00W C01L 121.5(5) . . ?
C00Y C00X C015 119.0(4) . . ?
C00Y C00X C01I 118.8(5) . . ?
C01I C00X C015 122.1(5) . . ?
C00X C00Y C016 119.2(4) . . ?
C00X C00Y C017 118.6(4) . . ?
C016 C00Y C017 122.2(5) . . ?
C00P C00Z C01A 121.7(6) . . ?
C01C C00Z C00P 119.6(5) . . ?
C01C C00Z C01A 118.7(5) . . ?
O009 C010 S001 122.6(3) . . ?
O009 C010 N00B 118.6(3) . . ?
N00B C010 S001 118.8(3) . . ?
C00R C011 H011 119.8 . . ?
C01B C011 C00R 120.5(5) . . ?
C01B C011 H011 119.8 . . ?
C00O C012 H012 119.2 . . ?
C00Q C012 C00O 121.5(4) . . ?
C00Q C012 H012 119.2 . . ?
C00V C013 H013 119.8 . . ?
C01H C013 C00V 120.3(4) . . ?
C01H C013 H013 119.8 . . ?
C00E C014 H014 120.0 . . ?
C016 C014 C00E 120.1(4) . . ?
C016 C014 H014 120.0 . . ?
C00E C015 C00X 120.2(4) . . ?
C00E C015 H015 119.9 . . ?
C00X C015 H015 119.9 . . ?
C00Y C016 H016 119.5 . . ?
C014 C016 C00Y 120.9(4) . . ?
C014 C016 H016 119.5 . . ?
C00Y C017 H017 119.7 . . ?
C018 C017 C00Y 120.5(5) . . ?
C018 C017 H017 119.7 . . ?
C017 C018 H018 119.5 . . ?
C017 C018 C01G 121.0(5) . . ?
C01G C018 H018 119.5 . . ?
C00U C019 H01A 109.5 . . ?
C00U C019 H01B 109.5 . . ?
C00U C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C00Z C01A H01H 119.9 . . ?
C01J C01A C00Z 120.1(8) . . ?
C01J C01A H01H 119.9 . . ?
C011 C01B H01J 120.2 . . ?
C011 C01B C01C 119.6(5) . . ?
C01C C01B H01J 120.2 . . ?
C00Z C01C C01B 119.2(5) . . ?
C00Z C01C C01F 119.4(6) . . ?
C01B C01C C01F 121.3(6) . . ?
C00O C01D H01D 109.5 . . ?
C00O C01D H01E 109.5 . . ?
C00O C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
O006 C01E H01K 124.3 . . ?
C01M C01E O006 111.5(5) . . ?
C01M C01E H01K 124.3 . . ?
C01C C01F H01L 120.7 . . ?
C01K C01F C01C 118.7(7) . . ?
C01K C01F H01L 120.7 . . ?
C018 C01G H01G 119.6 . . ?
C01I C01G C018 120.9(6) . . ?
C01I C01G H01G 119.6 . . ?
C00W C01H C013 122.0(4) . . ?
C00W C01H H01M 119.0 . . ?
C013 C01H H01M 119.0 . . ?
C00X C01I H01I 119.9 . . ?
C01G C01I C00X 120.3(6) . . ?
C01G C01I H01I 119.9 . . ?
C01A C01J H01N 119.3 . . ?
C01A C01J C01K 121.4(7) . . ?
C01K C01J H01N 119.3 . . ?
C01F C01K H01O 119.1 . . ?
C01J C01K C01F 121.8(7) . . ?
C01J C01K H01O 119.1 . . ?
C00W C01L H01P 109.5 . . ?
C00W C01L H01Q 109.5 . . ?
C00W C01L H01R 109.5 . . ?
H01P C01L H01Q 109.5 . . ?
H01P C01L H01R 109.5 . . ?
H01Q C01L H01R 109.5 . . ?
C01E C01M H01S 109.5 . . ?
C01E C01M H01T 109.5 . . ?
C01E C01M H01U 109.5 . . ?
H01S C01M H01T 109.5 . . ?
H01S C01M H01U 109.5 . . ?
H01T C01M H01U 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
S001 C00E C014 C016 -179.3(4) . . . . ?
S001 C00E C015 C00X 178.6(4) . . . . ?
S002 C00R C011 C01B 176.5(4) . . . . ?
N005 C00D C00F O004 -31.5(6) . . . . ?
N005 C00D C00F O006 151.5(3) . . . . ?
N005 C00J C00V C00S 126.9(4) . . . . ?
N005 C00J C00V C013 -58.2(5) . . . . ?
O007 C00J C00V C00S -54.6(5) . . . . ?
O007 C00J C00V C013 120.2(5) . . . . ?
O00A C00G C00M C00N -113.6(5) . . . . ?
O00A C00G C00M C00Q 60.7(5) . . . . ?
N00B C00G C00M C00N 67.9(5) . . . . ?
N00B C00G C00M C00Q -117.8(4) . . . . ?
N00B C00H C00I O003 -153.1(3) . . . . ?
N00B C00H C00I O00C 30.3(6) . . . . ?
C00D N005 C00J O007 170.6(4) . . . . ?
C00D N005 C00J C00V -11.0(5) . . . . ?
C00D N005 C00K S002 -164.2(2) . . . . ?
C00D N005 C00K O008 13.6(5) . . . . ?
C00E S001 C010 O009 3.2(4) . . . . ?
C00E S001 C010 N00B -175.9(3) . . . . ?
C00E C014 C016 C00Y 0.2(8) . . . . ?
C00F O006 C01E C01M 107.8(8) . . . . ?
C00G N00B C00H C00I -112.3(4) . . . . ?
C00G N00B C010 S001 -3.3(5) . . . . ?
C00G N00B C010 O009 177.6(4) . . . . ?
C00G C00M C00N C00L 175.1(4) . . . . ?
C00G C00M C00Q C012 -176.7(4) . . . . ?
C00H N00B C00G O00A -177.6(4) . . . . ?
C00H N00B C00G C00M 1.0(6) . . . . ?
C00H N00B C010 S001 174.3(3) . . . . ?
C00H N00B C010 O009 -4.9(5) . . . . ?
C00I O003 C00U C019 -84.4(5) . . . . ?
C00J N005 C00D C00F 113.9(4) . . . . ?
C00J N005 C00K S002 8.6(5) . . . . ?
C00J N005 C00K O008 -173.7(4) . . . . ?
C00J C00V C013 C01H -174.2(5) . . . . ?
C00K S002 C00R C00P -121.5(3) . . . . ?
C00K S002 C00R C011 64.1(4) . . . . ?
C00K N005 C00D C00F -73.2(4) . . . . ?
C00K N005 C00J O007 -1.5(6) . . . . ?
C00K N005 C00J C00V 177.0(3) . . . . ?
C00L C00O C012 C00Q -0.7(7) . . . . ?
C00M C00Q C012 C00O 2.1(7) . . . . ?
C00N C00L C00O C012 -0.5(6) . . . . ?
C00N C00L C00O C01D 178.7(4) . . . . ?
C00N C00M C00Q C012 -2.1(6) . . . . ?
C00O C00L C00N C00M 0.4(6) . . . . ?
C00P C00R C011 C01B 2.3(7) . . . . ?
C00P C00Z C01A C01J 179.4(6) . . . . ?
C00P C00Z C01C C01B 3.6(7) . . . . ?
C00P C00Z C01C C01F -178.9(5) . . . . ?
C00Q C00M C00N C00L 0.9(6) . . . . ?
C00R S002 C00K N005 171.9(3) . . . . ?
C00R S002 C00K O008 -5.7(4) . . . . ?
C00R C00P C00Z C01A 179.1(4) . . . . ?
C00R C00P C00Z C01C -2.5(7) . . . . ?
C00R C011 C01B C01C -1.2(7) . . . . ?
C00S C00T C00W C01H -1.5(7) . . . . ?
C00S C00T C00W C01L 178.4(5) . . . . ?
C00S C00V C013 C01H 0.6(7) . . . . ?
C00T C00S C00V C00J 174.9(4) . . . . ?
C00T C00S C00V C013 -0.1(6) . . . . ?
C00T C00W C01H C013 2.0(8) . . . . ?
C00U O003 C00I O00C -4.0(6) . . . . ?
C00U O003 C00I C00H 179.4(4) . . . . ?
C00V C00S C00T C00W 0.6(7) . . . . ?
C00V C013 C01H C00W -1.6(8) . . . . ?
C00X C00Y C016 C014 1.4(8) . . . . ?
C00X C00Y C017 C018 -1.0(8) . . . . ?
C00Y C00X C015 C00E 1.2(7) . . . . ?
C00Y C00X C01I C01G -1.6(10) . . . . ?
C00Y C017 C018 C01G 1.3(11) . . . . ?
C00Z C00P C00R S002 -175.0(3) . . . . ?
C00Z C00P C00R C011 -0.5(7) . . . . ?
C00Z C01A C01J C01K -1.4(11) . . . . ?
C00Z C01C C01F C01K 0.1(8) . . . . ?
C010 S001 C00E C014 -81.7(4) . . . . ?
C010 S001 C00E C015 100.0(4) . . . . ?
C010 N00B C00G O00A -0.2(6) . . . . ?
C010 N00B C00G C00M 178.3(3) . . . . ?
C010 N00B C00H C00I 70.1(4) . . . . ?
C011 C01B C01C C00Z -1.8(7) . . . . ?
C011 C01B C01C C01F -179.3(5) . . . . ?
C014 C00E C015 C00X 0.4(7) . . . . ?
C015 C00E C014 C016 -1.1(7) . . . . ?
C015 C00X C00Y C016 -2.0(7) . . . . ?
C015 C00X C00Y C017 178.0(5) . . . . ?
C015 C00X C01I C01G -178.4(6) . . . . ?
C016 C00Y C017 C018 179.0(6) . . . . ?
C017 C00Y C016 C014 -178.7(5) . . . . ?
C017 C018 C01G C01I -1.7(12) . . . . ?
C018 C01G C01I C00X 1.9(12) . . . . ?
C01A C00Z C01C C01B -177.9(5) . . . . ?
C01A C00Z C01C C01F -0.4(7) . . . . ?
C01A C01J C01K C01F 1.1(12) . . . . ?
C01B C01C C01F C01K 177.6(5) . . . . ?
C01C C00Z C01A C01J 1.1(8) . . . . ?
C01C C01F C01K C01J -0.4(10) . . . . ?
C01D C00O C012 C00Q -179.9(5) . . . . ?
C01E O006 C00F O004 6.2(7) . . . . ?
C01E O006 C00F C00D -176.9(4) . . . . ?
C01I C00X C00Y C016 -178.9(5) . . . . ?
C01I C00X C00Y C017 1.2(8) . . . . ?
C01I C00X C015 C00E 177.9(5) . . . . ?
C01L C00W C01H C013 -177.8(5) . . . . ?

_olex2_exptl_crystal_mounting_method nylon
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.652(2)
2 0.348(2)

