# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2294222'
loop_
_audit_author_name
_audit_author_address
'Xiao Xiao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-09-11 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2023-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        NIS-NHAc
_chemical_formula_moiety         'C18 H18 N2 O S2'
_chemical_formula_sum            'C18 H18 N2 O S2'
_chemical_formula_weight         342.46
_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                   9.2114(4)
_cell_length_b                   13.4808(6)
_cell_length_c                   14.5200(7)
_cell_angle_alpha                76.969(2)
_cell_angle_beta                 75.0350(10)
_cell_angle_gamma                72.6480(10)
_cell_volume                     1640.93(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5255
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1168 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.9237.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.344
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                4116
_reflns_number_total             5766
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+1.9559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C013(H01C,H01D), C015(H01H,H01I), C016(H01P,H01Q), C017(H01R,
 H01S), C01A(H01W,H01X)
2.b Aromatic/amide H refined with riding coordinates:
 N007(H007), N009(H009), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
2.c Idealised Me refined as rotating group:
 C010(H01M,H01N,H01O), C014(H01E,H01F,H01G), C018(H01J,H01K,H01L), C019(H01T,
 H01U,H01V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.18164(11) 0.49614(8) -0.04308(7) 0.0397(3) Uani 1 1 d . . . . .
S002 S 0.04274(12) 0.22785(7) 0.34132(7) 0.0442(3) Uani 1 1 d . . . . .
S003 S 0.51978(12) 0.19624(7) 0.17538(8) 0.0454(3) Uani 1 1 d . . . . .
S004 S 0.42472(12) 0.28231(8) 0.52924(8) 0.0500(3) Uani 1 1 d . . . . .
O005 O -0.3077(2) 0.76410(17) 0.22147(17) 0.0333(6) Uani 1 1 d . . . . .
O006 O 0.1387(2) 0.87673(17) 0.23158(18) 0.0364(6) Uani 1 1 d . . . . .
N007 N -0.0726(3) 0.75012(19) 0.25263(19) 0.0260(6) Uani 1 1 d . . . . .
H007 H -0.007873 0.786465 0.253152 0.031 Uiso 1 1 calc R . . . .
N008 N 0.3602(3) 0.3576(2) 0.06902(18) 0.0279(6) Uani 1 1 d . . . . .
N009 N 0.3879(3) 0.77632(19) 0.20424(19) 0.0275(6) Uani 1 1 d . . . . .
H009 H 0.482449 0.768997 0.211852 0.033 Uiso 1 1 calc R . . . .
N00A N 0.2439(3) 0.2711(2) 0.41831(19) 0.0315(7) Uani 1 1 d . . . . .
C00B C 0.0706(3) 0.6011(2) 0.3504(2) 0.0233(7) Uani 1 1 d . . . . .
C00C C 0.4085(3) 0.5113(2) 0.1530(2) 0.0231(7) Uani 1 1 d . . . . .
C00D C 0.3622(3) 0.6970(2) 0.1652(2) 0.0247(7) Uani 1 1 d . . . . .
C00E C 0.0783(3) 0.4215(2) 0.3350(2) 0.0244(7) Uani 1 1 d . . . . .
C00F C 0.3146(3) 0.5424(2) 0.0828(2) 0.0255(7) Uani 1 1 d . . . . .
C00G C 0.4339(3) 0.5896(2) 0.1950(2) 0.0249(7) Uani 1 1 d . . . . .
C00H C -0.0263(3) 0.6411(2) 0.2811(2) 0.0249(7) Uani 1 1 d . . . . .
C00I C 0.4771(3) 0.4037(2) 0.1810(2) 0.0256(7) Uani 1 1 d . . . . .
C00J C 0.2285(3) 0.4481(2) 0.4403(2) 0.0266(7) Uani 1 1 d . . . . .
C00K C 0.1266(3) 0.4901(2) 0.3749(2) 0.0233(7) Uani 1 1 d . . . . .
C00L C 0.2760(4) 0.8630(2) 0.2307(3) 0.0314(8) Uani 1 1 d . . . . .
C00M C 0.5285(3) 0.5566(2) 0.2645(2) 0.0262(7) Uani 1 1 d . . . . .
H00M H 0.545654 0.607340 0.293684 0.031 Uiso 1 1 calc R . . . .
C00N C 0.1136(3) 0.6664(3) 0.3970(2) 0.0281(7) Uani 1 1 d . . . . .
H00N H 0.074935 0.740688 0.383403 0.034 Uiso 1 1 calc R . . . .
C00O C -0.2077(4) 0.8056(2) 0.2242(2) 0.0278(7) Uani 1 1 d . . . . .
C00P C -0.0677(4) 0.5726(2) 0.2410(2) 0.0294(7) Uani 1 1 d . . . . .
H00P H -0.131338 0.599551 0.194296 0.035 Uiso 1 1 calc R . . . .
C00Q C 0.5707(4) 0.3753(3) 0.2492(2) 0.0296(7) Uani 1 1 d . . . . .
H00Q H 0.618038 0.303024 0.268126 0.035 Uiso 1 1 calc R . . . .
C00R C 0.2101(4) 0.6242(3) 0.4614(2) 0.0301(8) Uani 1 1 d . . . . .
H00R H 0.237495 0.669466 0.491830 0.036 Uiso 1 1 calc R . . . .
C00S C 0.2900(3) 0.4627(3) 0.0385(2) 0.0283(7) Uani 1 1 d . . . . .
C00T C 0.1266(4) 0.3084(3) 0.3655(2) 0.0295(8) Uani 1 1 d . . . . .
C00U C 0.2481(4) 0.6478(3) 0.0563(2) 0.0303(8) Uani 1 1 d . . . . .
H00U H 0.184657 0.668454 0.009529 0.036 Uiso 1 1 calc R . . . .
C00V C 0.2718(4) 0.7242(3) 0.0965(2) 0.0301(8) Uani 1 1 d . . . . .
H00V H 0.225184 0.796302 0.076504 0.036 Uiso 1 1 calc R . . . .
C00W C -0.0168(4) 0.4646(3) 0.2683(2) 0.0290(7) Uani 1 1 d . . . . .
H00W H -0.048063 0.418886 0.240587 0.035 Uiso 1 1 calc R . . . .
C00X C 0.5959(4) 0.4515(3) 0.2902(2) 0.0306(8) Uani 1 1 d . . . . .
H00X H 0.660424 0.430449 0.336357 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.2683(4) 0.5161(3) 0.4825(2) 0.0320(8) Uani 1 1 d . . . . .
H00Y H 0.336417 0.488314 0.526548 0.038 Uiso 1 1 calc R . . . .
C00Z C 0.2945(4) 0.3341(3) 0.4599(2) 0.0336(8) Uani 1 1 d . . . . .
C010 C -0.2261(4) 0.9222(2) 0.1969(3) 0.0347(8) Uani 1 1 d . . . . .
H01M H -0.256368 0.946318 0.134012 0.052 Uiso 1 1 calc GR . . . .
H01N H -0.127372 0.938034 0.192992 0.052 Uiso 1 1 calc GR . . . .
H01O H -0.306639 0.958267 0.245818 0.052 Uiso 1 1 calc GR . . . .
C011 C 0.3306(4) 0.2772(3) 0.0264(2) 0.0330(8) Uani 1 1 d . . . . .
H01A H 0.420490 0.214634 0.025393 0.040 Uiso 1 1 calc R . . . .
H01B H 0.319018 0.306058 -0.041090 0.040 Uiso 1 1 calc R . . . .
C012 C 0.4497(4) 0.3226(3) 0.1400(2) 0.0307(8) Uani 1 1 d . . . . .
C013 C 0.1835(4) 0.2444(3) 0.0843(3) 0.0373(9) Uani 1 1 d . . . . .
H01C H 0.200240 0.207916 0.149407 0.045 Uiso 1 1 calc R . . . .
H01D H 0.096573 0.308208 0.092213 0.045 Uiso 1 1 calc R . . . .
C014 C 0.3349(4) 0.9424(3) 0.2589(3) 0.0477(10) Uani 1 1 d . . . . .
H01E H 0.386003 0.981883 0.200714 0.072 Uiso 1 1 calc GR . . . .
H01F H 0.409475 0.905887 0.300640 0.072 Uiso 1 1 calc GR . . . .
H01G H 0.247439 0.991170 0.293780 0.072 Uiso 1 1 calc GR . . . .
C015 C 0.1399(5) 0.1724(3) 0.0355(3) 0.0471(10) Uani 1 1 d . . . . .
H01H H 0.230353 0.111756 0.022485 0.056 Uiso 1 1 calc R . . . .
H01I H 0.114891 0.211124 -0.027320 0.056 Uiso 1 1 calc R . . . .
C016 C 0.3112(4) 0.1562(3) 0.4345(3) 0.0433(9) Uani 1 1 d . . . . .
H01P H 0.421520 0.142110 0.438224 0.052 Uiso 1 1 calc R . . . .
H01Q H 0.308205 0.126932 0.378505 0.052 Uiso 1 1 calc R . . . .
C017 C 0.2272(5) 0.1006(3) 0.5254(3) 0.0526(11) Uani 1 1 d . . . . .
H01R H 0.113664 0.128762 0.530455 0.063 Uiso 1 1 calc R . . . .
H01S H 0.254251 0.114212 0.582291 0.063 Uiso 1 1 calc R . . . .
C018 C 0.0021(5) 0.1317(3) 0.0958(3) 0.0598(12) Uani 1 1 d . . . . .
H01J H -0.025281 0.089397 0.059261 0.090 Uiso 1 1 calc GR . . . .
H01K H -0.086750 0.191330 0.111229 0.090 Uiso 1 1 calc GR . . . .
H01L H 0.029241 0.088052 0.155731 0.090 Uiso 1 1 calc GR . . . .
C019 C 0.2160(6) -0.0787(4) 0.6135(3) 0.0670(13) Uani 1 1 d . . . . .
H01T H 0.228086 -0.150139 0.602547 0.100 Uiso 1 1 calc GR . . . .
H01U H 0.106054 -0.046589 0.637657 0.100 Uiso 1 1 calc GR . . . .
H01V H 0.276286 -0.081925 0.661231 0.100 Uiso 1 1 calc GR . . . .
C01A C 0.2708(6) -0.0172(3) 0.5252(4) 0.0780(16) Uani 1 1 d . . . . .
H01W H 0.229724 -0.030028 0.473540 0.094 Uiso 1 1 calc R . . . .
H01X H 0.385493 -0.041948 0.508684 0.094 Uiso 1 1 calc R . . . .


_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 C00S 1.644(3) . ?
S002 C00T 1.647(3) . ?
S003 C012 1.644(3) . ?
S004 C00Z 1.657(4) . ?
O005 C00O 1.225(4) . ?
O006 C00L 1.219(4) . ?
N007 H007 0.8800 . ?
N007 C00H 1.399(4) . ?
N007 C00O 1.359(4) . ?
N008 C00S 1.393(4) . ?
N008 C011 1.482(4) . ?
N008 C012 1.397(4) . ?
N009 H009 0.8800 . ?
N009 C00D 1.419(4) . ?
N009 C00L 1.362(4) . ?
N00A C00T 1.392(4) . ?
N00A C00Z 1.385(4) . ?
N00A C016 1.475(4) . ?
C00B C00H 1.425(4) . ?
C00B C00K 1.423(4) . ?
C00B C00N 1.417(4) . ?
C00C C00F 1.417(4) . ?
C00C C00G 1.432(4) . ?
C00C C00I 1.410(4) . ?
C00D C00G 1.420(4) . ?
C00D C00V 1.380(5) . ?
C00E C00K 1.418(4) . ?
C00E C00T 1.453(4) . ?
C00E C00W 1.386(4) . ?
C00F C00S 1.468(4) . ?
C00F C00U 1.377(4) . ?
C00G C00M 1.413(4) . ?
C00H C00P 1.380(4) . ?
C00I C00Q 1.394(4) . ?
C00I C012 1.466(4) . ?
C00J C00K 1.416(4) . ?
C00J C00Y 1.386(5) . ?
C00J C00Z 1.465(5) . ?
C00L C014 1.505(5) . ?
C00M H00M 0.9500 . ?
C00M C00X 1.373(4) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.369(5) . ?
C00O C010 1.500(4) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.388(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.398(4) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.386(5) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.386(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C010 H01M 0.9800 . ?
C010 H01N 0.9800 . ?
C010 H01O 0.9800 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C013 1.529(5) . ?
C013 H01C 0.9900 . ?
C013 H01D 0.9900 . ?
C013 C015 1.516(5) . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C015 H01H 0.9900 . ?
C015 H01I 0.9900 . ?
C015 C018 1.518(5) . ?
C016 H01P 0.9900 . ?
C016 H01Q 0.9900 . ?
C016 C017 1.508(5) . ?
C017 H01R 0.9900 . ?
C017 H01S 0.9900 . ?
C017 C01A 1.518(6) . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 H01T 0.9800 . ?
C019 H01U 0.9800 . ?
C019 H01V 0.9800 . ?
C019 C01A 1.423(6) . ?
C01A H01W 0.9900 . ?
C01A H01X 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00H N007 H007 116.7 . . ?
C00O N007 H007 116.7 . . ?
C00O N007 C00H 126.5(3) . . ?
C00S N008 C011 117.3(3) . . ?
C00S N008 C012 124.7(3) . . ?
C012 N008 C011 117.9(3) . . ?
C00D N009 H009 117.8 . . ?
C00L N009 H009 117.8 . . ?
C00L N009 C00D 124.4(3) . . ?
C00T N00A C016 117.0(3) . . ?
C00Z N00A C00T 124.1(3) . . ?
C00Z N00A C016 118.8(3) . . ?
C00K C00B C00H 118.8(3) . . ?
C00N C00B C00H 123.2(3) . . ?
C00N C00B C00K 118.0(3) . . ?
C00F C00C C00G 119.7(3) . . ?
C00I C00C C00F 120.0(3) . . ?
C00I C00C C00G 120.2(3) . . ?
N009 C00D C00G 119.6(3) . . ?
C00V C00D N009 120.3(3) . . ?
C00V C00D C00G 120.1(3) . . ?
C00K C00E C00T 119.8(3) . . ?
C00W C00E C00K 118.7(3) . . ?
C00W C00E C00T 121.4(3) . . ?
C00C C00F C00S 120.0(3) . . ?
C00U C00F C00C 119.5(3) . . ?
C00U C00F C00S 120.5(3) . . ?
C00D C00G C00C 118.5(3) . . ?
C00M C00G C00C 118.7(3) . . ?
C00M C00G C00D 122.9(3) . . ?
N007 C00H C00B 118.6(3) . . ?
C00P C00H N007 121.4(3) . . ?
C00P C00H C00B 120.0(3) . . ?
C00C C00I C012 120.8(3) . . ?
C00Q C00I C00C 118.9(3) . . ?
C00Q C00I C012 120.3(3) . . ?
C00K C00J C00Z 119.8(3) . . ?
C00Y C00J C00K 119.2(3) . . ?
C00Y C00J C00Z 121.0(3) . . ?
C00E C00K C00B 120.0(3) . . ?
C00J C00K C00B 120.0(3) . . ?
C00J C00K C00E 120.0(3) . . ?
O006 C00L N009 123.5(3) . . ?
O006 C00L C014 121.9(3) . . ?
N009 C00L C014 114.6(3) . . ?
C00G C00M H00M 119.8 . . ?
C00X C00M C00G 120.4(3) . . ?
C00X C00M H00M 119.8 . . ?
C00B C00N H00N 119.5 . . ?
C00R C00N C00B 121.0(3) . . ?
C00R C00N H00N 119.5 . . ?
O005 C00O N007 122.8(3) . . ?
O005 C00O C010 122.2(3) . . ?
N007 C00O C010 115.0(3) . . ?
C00H C00P H00P 119.8 . . ?
C00H C00P C00W 120.4(3) . . ?
C00W C00P H00P 119.8 . . ?
C00I C00Q H00Q 119.5 . . ?
C00I C00Q C00X 121.0(3) . . ?
C00X C00Q H00Q 119.5 . . ?
C00N C00R H00R 119.7 . . ?
C00N C00R C00Y 120.7(3) . . ?
C00Y C00R H00R 119.7 . . ?
N008 C00S S001 121.3(2) . . ?
N008 C00S C00F 117.5(3) . . ?
C00F C00S S001 121.2(2) . . ?
N00A C00T S002 121.3(2) . . ?
N00A C00T C00E 117.3(3) . . ?
C00E C00T S002 121.4(3) . . ?
C00F C00U H00U 119.4 . . ?
C00F C00U C00V 121.3(3) . . ?
C00V C00U H00U 119.4 . . ?
C00D C00V C00U 121.0(3) . . ?
C00D C00V H00V 119.5 . . ?
C00U C00V H00V 119.5 . . ?
C00E C00W C00P 121.9(3) . . ?
C00E C00W H00W 119.0 . . ?
C00P C00W H00W 119.0 . . ?
C00M C00X C00Q 120.8(3) . . ?
C00M C00X H00X 119.6 . . ?
C00Q C00X H00X 119.6 . . ?
C00J C00Y C00R 121.0(3) . . ?
C00J C00Y H00Y 119.5 . . ?
C00R C00Y H00Y 119.5 . . ?
N00A C00Z S004 121.1(3) . . ?
N00A C00Z C00J 117.5(3) . . ?
C00J C00Z S004 121.4(3) . . ?
C00O C010 H01M 109.5 . . ?
C00O C010 H01N 109.5 . . ?
C00O C010 H01O 109.5 . . ?
H01M C010 H01N 109.5 . . ?
H01M C010 H01O 109.5 . . ?
H01N C010 H01O 109.5 . . ?
N008 C011 H01A 109.4 . . ?
N008 C011 H01B 109.4 . . ?
N008 C011 C013 111.1(3) . . ?
H01A C011 H01B 108.0 . . ?
C013 C011 H01A 109.4 . . ?
C013 C011 H01B 109.4 . . ?
N008 C012 S003 121.1(2) . . ?
N008 C012 C00I 116.8(3) . . ?
C00I C012 S003 122.1(3) . . ?
C011 C013 H01C 109.2 . . ?
C011 C013 H01D 109.2 . . ?
H01C C013 H01D 107.9 . . ?
C015 C013 C011 112.1(3) . . ?
C015 C013 H01C 109.2 . . ?
C015 C013 H01D 109.2 . . ?
C00L C014 H01E 109.5 . . ?
C00L C014 H01F 109.5 . . ?
C00L C014 H01G 109.5 . . ?
H01E C014 H01F 109.5 . . ?
H01E C014 H01G 109.5 . . ?
H01F C014 H01G 109.5 . . ?
C013 C015 H01H 109.0 . . ?
C013 C015 H01I 109.0 . . ?
C013 C015 C018 112.9(3) . . ?
H01H C015 H01I 107.8 . . ?
C018 C015 H01H 109.0 . . ?
C018 C015 H01I 109.0 . . ?
N00A C016 H01P 109.0 . . ?
N00A C016 H01Q 109.0 . . ?
N00A C016 C017 113.1(3) . . ?
H01P C016 H01Q 107.8 . . ?
C017 C016 H01P 109.0 . . ?
C017 C016 H01Q 109.0 . . ?
C016 C017 H01R 109.4 . . ?
C016 C017 H01S 109.4 . . ?
C016 C017 C01A 111.0(3) . . ?
H01R C017 H01S 108.0 . . ?
C01A C017 H01R 109.4 . . ?
C01A C017 H01S 109.4 . . ?
C015 C018 H01J 109.5 . . ?
C015 C018 H01K 109.5 . . ?
C015 C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
H01T C019 H01U 109.5 . . ?
H01T C019 H01V 109.5 . . ?
H01U C019 H01V 109.5 . . ?
C01A C019 H01T 109.5 . . ?
C01A C019 H01U 109.5 . . ?
C01A C019 H01V 109.5 . . ?
C017 C01A H01W 108.4 . . ?
C017 C01A H01X 108.4 . . ?
C019 C01A C017 115.4(4) . . ?
C019 C01A H01W 108.4 . . ?
C019 C01A H01X 108.4 . . ?
H01W C01A H01X 107.5 . . ?

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2294224'
loop_
_audit_author_name
_audit_author_address
'Xiao Xiao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-09-11 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2023-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Rho-NIS
_chemical_formula_moiety         'C44 H44 N4 O2 S2'
_chemical_formula_sum            'C44 H44 N4 O2 S2'
_chemical_formula_weight         724.95
_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                   10.1465(4)
_cell_length_b                   12.0918(6)
_cell_length_c                   16.0775(6)
_cell_angle_alpha                71.1680(10)
_cell_angle_beta                 85.3990(10)
_cell_angle_gamma                83.566(2)
_cell_volume                     1853.15(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1283 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.9197.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64155
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.526
_diffrn_reflns_theta_min         2.373
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6298
_reflns_number_total             10304
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         10304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.014
_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)+(0.0615P)²+2.6740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1831
_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:
 C00U(H00A,H00B), C00Y(H00C,H00D), C013(H01A,H01B), C017(H01F,H01G), C019(H01H,
 H01I), C01B(H01K,H01L), C01F(H01V,H01W)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010), C011(H011), C014(H014),
 C016(H016), C018(H018), C01A(H01J)
2.c Idealised Me refined as rotating group:
 C015(H01C,H01D,H01E), C01C(H01M,H01N,H01O), C01D(H01P,H01Q,H01R), C01E(H01S,
 H01T,H01U), C01G(H01X,H01Y,H)
;
_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 0.89597(8) 0.82333(7) -0.14312(5) 0.0366(2) Uani 1 1 d . . . . .
S002 S 1.21205(8) 0.57449(8) 0.11043(5) 0.0408(2) Uani 1 1 d . . . . .
O003 O 0.72809(18) 0.53309(15) 0.41225(12) 0.0248(4) Uani 1 1 d . . . . .
O004 O 0.5631(2) 0.26037(17) 0.17432(12) 0.0274(4) Uani 1 1 d . . . . .
N005 N 1.0371(2) 0.6889(2) -0.00973(14) 0.0237(5) Uani 1 1 d . . . . .
N006 N 0.6241(2) 0.36141(19) 0.26317(13) 0.0212(5) Uani 1 1 d . . . . .
N007 N 0.9503(2) 0.2010(2) 0.61598(15) 0.0288(5) Uani 1 1 d . . . . .
N008 N 0.4783(3) 0.8885(2) 0.26305(16) 0.0320(6) Uani 1 1 d . . . . .
C009 C 0.6715(3) 0.3408(2) 0.41760(17) 0.0220(5) Uani 1 1 d . . . . .
C00A C 0.4457(3) 0.3295(2) 0.36520(17) 0.0231(5) Uani 1 1 d . . . . .
C00B C 0.4285(3) 0.2771(2) 0.30262(17) 0.0225(5) Uani 1 1 d . . . . .
C00C C 0.7429(3) 0.4120(2) 0.44617(16) 0.0213(5) Uani 1 1 d . . . . .
C00D C 0.8610(3) 0.2465(2) 0.55062(17) 0.0238(6) Uani 1 1 d . . . . .
C00E C 0.5736(3) 0.3903(2) 0.34587(16) 0.0219(5) Uani 1 1 d . . . . .
C00F C 0.8229(3) 0.5655(2) 0.08155(18) 0.0234(5) Uani 1 1 d . . . . .
C00G C 0.6035(3) 0.7054(2) 0.33799(17) 0.0240(6) Uani 1 1 d . . . . .
H00G H 0.659364 0.745398 0.360950 0.029 Uiso 1 1 calc R . . . .
C00H C 0.8028(3) 0.6563(2) 0.00134(18) 0.0256(6) Uani 1 1 d . . . . .
C00I C 0.9509(3) 0.5346(2) 0.11649(17) 0.0248(6) Uani 1 1 d . . . . .
C00J C 0.5457(3) 0.5206(2) 0.32722(16) 0.0223(5) Uani 1 1 d . . . . .
C00K C 0.7129(3) 0.5053(2) 0.12971(17) 0.0237(6) Uani 1 1 d . . . . .
C00L C 0.5435(3) 0.2952(2) 0.23765(17) 0.0231(5) Uani 1 1 d . . . . .
C00M C 0.6245(3) 0.5843(2) 0.35771(17) 0.0228(5) Uani 1 1 d . . . . .
C00N C 0.7000(3) 0.2199(2) 0.45698(18) 0.0265(6) Uani 1 1 d . . . . .
H00N H 0.654072 0.167915 0.438835 0.032 Uiso 1 1 calc R . . . .
C00O C 0.7350(3) 0.4155(2) 0.21130(17) 0.0244(6) Uani 1 1 d . . . . .
C00P C 0.8349(3) 0.3680(2) 0.51103(17) 0.0240(6) Uani 1 1 d . . . . .
H00P H 0.880633 0.420489 0.528714 0.029 Uiso 1 1 calc R . . . .
C00Q C 0.8617(3) 0.3849(2) 0.24250(18) 0.0262(6) Uani 1 1 d . . . . .
H00Q H 0.876191 0.323049 0.296075 0.031 Uiso 1 1 calc R . . . .
C00R C 0.4998(3) 0.7691(2) 0.28418(18) 0.0264(6) Uani 1 1 d . . . . .
C00S C 0.7909(3) 0.1730(2) 0.52046(18) 0.0272(6) Uani 1 1 d . . . . .
H00S H 0.807226 0.090242 0.544555 0.033 Uiso 1 1 calc R . . . .
C00T C 0.5868(3) 0.5383(2) 0.09494(18) 0.0264(6) Uani 1 1 d . . . . .
H00T H 0.512971 0.499146 0.126063 0.032 Uiso 1 1 calc R . . . .
C00U C 0.9645(3) 0.0767(2) 0.66616(18) 0.0283(6) Uani 1 1 d . . . . .
H00A H 0.878142 0.044218 0.669528 0.034 Uiso 1 1 calc R . . . .
H00B H 0.986927 0.067893 0.726897 0.034 Uiso 1 1 calc R . . . .
C00V C 0.9686(3) 0.4448(2) 0.19526(18) 0.0275(6) Uani 1 1 d . . . . .
H00V H 1.054830 0.423398 0.217719 0.033 Uiso 1 1 calc R . . . .
C00W C 0.4415(3) 0.5845(2) 0.27584(18) 0.0282(6) Uani 1 1 d . . . . .
H00W H 0.384171 0.543423 0.254844 0.034 Uiso 1 1 calc R . . . .
C00X C 0.9142(3) 0.7185(2) -0.04670(18) 0.0269(6) Uani 1 1 d . . . . .
C00Y C 0.5629(3) 0.9550(2) 0.29430(18) 0.0278(6) Uani 1 1 d . . . . .
H00C H 0.556990 1.037092 0.254663 0.033 Uiso 1 1 calc R . . . .
H00D H 0.656177 0.921659 0.291131 0.033 Uiso 1 1 calc R . . . .
C00Z C 0.4181(3) 0.7041(3) 0.25429(19) 0.0306(6) Uani 1 1 d . . . . .
H00Z H 0.345957 0.743618 0.218799 0.037 Uiso 1 1 calc R . . . .
C010 C 0.3138(3) 0.2248(3) 0.30249(19) 0.0301(6) Uani 1 1 d . . . . .
H010 H 0.302036 0.190614 0.258328 0.036 Uiso 1 1 calc R . . . .
C011 C 0.3492(3) 0.3299(3) 0.43098(18) 0.0301(6) Uani 1 1 d . . . . .
H011 H 0.360869 0.365782 0.474158 0.036 Uiso 1 1 calc R . . . .
C012 C 1.0641(3) 0.6015(2) 0.06995(17) 0.0252(6) Uani 1 1 d . . . . .
C013 C 1.0270(3) 0.2759(3) 0.64427(19) 0.0298(6) Uani 1 1 d . . . . .
H01A H 1.051799 0.341852 0.592196 0.036 Uiso 1 1 calc R . . . .
H01B H 1.110067 0.230197 0.668792 0.036 Uiso 1 1 calc R . . . .
C014 C 0.6764(3) 0.6856(3) -0.03045(19) 0.0309(6) Uani 1 1 d . . . . .
H014 H 0.662759 0.746435 -0.084664 0.037 Uiso 1 1 calc R . . . .
C015 C 0.5268(3) 0.9547(3) 0.38784(19) 0.0338(7) Uani 1 1 d . . . . .
H01C H 0.436138 0.991344 0.390962 0.051 Uiso 1 1 calc GR . . . .
H01D H 0.588699 0.998934 0.405346 0.051 Uiso 1 1 calc GR . . . .
H01E H 0.532218 0.873709 0.427599 0.051 Uiso 1 1 calc GR . . . .
C016 C 0.5684(3) 0.6270(3) 0.01605(19) 0.0311(7) Uani 1 1 d . . . . .
H016 H 0.482358 0.648276 -0.006714 0.037 Uiso 1 1 calc R . . . .
C017 C 1.1461(3) 0.7586(3) -0.0587(2) 0.0338(7) Uani 1 1 d . . . . .
H01F H 1.140412 0.772157 -0.122443 0.041 Uiso 1 1 calc R . . . .
H01G H 1.232590 0.714166 -0.040203 0.041 Uiso 1 1 calc R . . . .
C018 C 0.2339(3) 0.2759(3) 0.4319(2) 0.0359(7) Uani 1 1 d . . . . .
H018 H 0.166341 0.274906 0.476563 0.043 Uiso 1 1 calc R . . . .
C019 C 0.3744(3) 0.9532(3) 0.2050(2) 0.0355(7) Uani 1 1 d . . . . .
H01H H 0.352863 1.030750 0.213615 0.043 Uiso 1 1 calc R . . . .
H01I H 0.293656 0.910491 0.221578 0.043 Uiso 1 1 calc R . . . .
C01A C 0.2166(3) 0.2235(3) 0.3685(2) 0.0364(7) Uani 1 1 d . . . . .
H01J H 0.137878 0.186790 0.370474 0.044 Uiso 1 1 calc R . . . .
C01B C 1.1380(3) 0.8776(3) -0.0415(2) 0.0375(7) Uani 1 1 d . . . . .
H01K H 1.043919 0.909016 -0.039068 0.045 Uiso 1 1 calc R . . . .
H01L H 1.175254 0.866255 0.016032 0.045 Uiso 1 1 calc R . . . .
C01C C 1.0695(3) 0.0060(3) 0.6276(2) 0.0407(8) Uani 1 1 d . . . . .
H01M H 1.045374 0.010161 0.568739 0.061 Uiso 1 1 calc GR . . . .
H01N H 1.076065 -0.075998 0.665498 0.061 Uiso 1 1 calc GR . . . .
H01O H 1.155320 0.037914 0.623402 0.061 Uiso 1 1 calc GR . . . .
C01D C 1.1951(4) 1.0886(3) -0.1081(2) 0.0469(9) Uani 1 1 d . . . . .
H01P H 1.249560 1.139300 -0.154995 0.070 Uiso 1 1 calc GR . . . .
H01Q H 1.222108 1.088148 -0.050804 0.070 Uiso 1 1 calc GR . . . .
H01R H 1.101420 1.118257 -0.115106 0.070 Uiso 1 1 calc GR . . . .
C01E C 0.9553(4) 0.3255(3) 0.7124(2) 0.0455(8) Uani 1 1 d . . . . .
H01S H 0.877869 0.377877 0.686679 0.068 Uiso 1 1 calc GR . . . .
H01T H 1.015416 0.369544 0.731536 0.068 Uiso 1 1 calc GR . . . .
H01U H 0.926049 0.261138 0.763019 0.068 Uiso 1 1 calc GR . . . .
C01F C 1.2142(4) 0.9650(3) -0.1133(2) 0.0450(8) Uani 1 1 d . . . . .
H01V H 1.309916 0.937870 -0.109966 0.054 Uiso 1 1 calc R . . . .
H01W H 1.185837 0.966428 -0.171165 0.054 Uiso 1 1 calc R . . . .
C01G C 0.4107(4) 0.9716(3) 0.1081(2) 0.0502(9) Uani 1 1 d . . . . .
H01X H 0.334748 1.012527 0.073052 0.075 Uiso 1 1 calc GR . . . .
H01Y H 0.433936 0.895335 0.099022 0.075 Uiso 1 1 calc GR . . . .
H H 0.486648 1.018788 0.089911 0.075 Uiso 1 1 calc GR . . . .


_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 C00X 1.664(3) . ?
S002 C012 1.642(3) . ?
O003 C00C 1.383(3) . ?
O003 C00M 1.381(3) . ?
O004 C00L 1.216(3) . ?
N005 C00X 1.385(3) . ?
N005 C012 1.396(3) . ?
N005 C017 1.481(3) . ?
N006 C00E 1.517(3) . ?
N006 C00L 1.375(3) . ?
N006 C00O 1.433(3) . ?
N007 C00D 1.377(3) . ?
N007 C00U 1.456(3) . ?
N007 C013 1.454(3) . ?
N008 C00R 1.368(3) . ?
N008 C00Y 1.456(4) . ?
N008 C019 1.448(4) . ?
C009 C00C 1.388(3) . ?
C009 C00E 1.510(3) . ?
C009 C00N 1.400(4) . ?
C00A C00B 1.382(4) . ?
C00A C00E 1.524(4) . ?
C00A C011 1.383(4) . ?
C00B C00L 1.488(4) . ?
C00B C010 1.387(4) . ?
C00C C00P 1.389(4) . ?
C00D C00P 1.403(4) . ?
C00D C00S 1.416(4) . ?
C00E C00J 1.504(4) . ?
C00F C00H 1.410(4) . ?
C00F C00I 1.420(4) . ?
C00F C00K 1.433(4) . ?
C00G H00G 0.9500 . ?
C00G C00M 1.389(4) . ?
C00G C00R 1.408(4) . ?
C00H C00X 1.455(4) . ?
C00H C014 1.384(4) . ?
C00I C00V 1.386(4) . ?
C00I C012 1.487(4) . ?
C00J C00M 1.386(3) . ?
C00J C00W 1.394(4) . ?
C00K C00O 1.422(4) . ?
C00K C00T 1.402(4) . ?
C00N H00N 0.9500 . ?
C00N C00S 1.369(4) . ?
C00O C00Q 1.385(4) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.403(4) . ?
C00R C00Z 1.411(4) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C016 1.382(4) . ?
C00U H00A 0.9900 . ?
C00U H00B 0.9900 . ?
C00U C01C 1.512(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.371(4) . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Y C015 1.518(4) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C01A 1.387(4) . ?
C011 H011 0.9500 . ?
C011 C018 1.399(4) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C01E 1.511(4) . ?
C014 H014 0.9500 . ?
C014 C016 1.401(4) . ?
C015 H01C 0.9800 . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C016 H016 0.9500 . ?
C017 H01F 0.9900 . ?
C017 H01G 0.9900 . ?
C017 C01B 1.543(5) . ?
C018 H018 0.9500 . ?
C018 C01A 1.394(4) . ?
C019 H01H 0.9900 . ?
C019 H01I 0.9900 . ?
C019 C01G 1.520(5) . ?
C01A H01J 0.9500 . ?
C01B H01K 0.9900 . ?
C01B H01L 0.9900 . ?
C01B C01F 1.516(4) . ?
C01C H01M 0.9800 . ?
C01C H01N 0.9800 . ?
C01C H01O 0.9800 . ?
C01D H01P 0.9800 . ?
C01D H01Q 0.9800 . ?
C01D H01R 0.9800 . ?
C01D C01F 1.513(5) . ?
C01E H01S 0.9800 . ?
C01E H01T 0.9800 . ?
C01E H01U 0.9800 . ?
C01F H01V 0.9900 . ?
C01F H01W 0.9900 . ?
C01G H01X 0.9800 . ?
C01G H01Y 0.9800 . ?
C01G H 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
C00M O003 C00C 117.88(19) . . ?
C00X N005 C012 125.1(2) . . ?
C00X N005 C017 116.3(2) . . ?
C012 N005 C017 118.6(2) . . ?
C00L N006 C00E 114.1(2) . . ?
C00L N006 C00O 124.5(2) . . ?
C00O N006 C00E 120.7(2) . . ?
C00D N007 C00U 121.9(2) . . ?
C00D N007 C013 121.8(2) . . ?
C013 N007 C00U 116.0(2) . . ?
C00R N008 C00Y 121.3(2) . . ?
C00R N008 C019 120.7(2) . . ?
C019 N008 C00Y 117.9(2) . . ?
C00C C009 C00E 122.2(2) . . ?
C00C C009 C00N 115.7(2) . . ?
C00N C009 C00E 122.0(2) . . ?
C00B C00A C00E 111.2(2) . . ?
C00B C00A C011 120.9(3) . . ?
C011 C00A C00E 127.8(2) . . ?
C00A C00B C00L 109.5(2) . . ?
C00A C00B C010 121.5(3) . . ?
C010 C00B C00L 128.9(2) . . ?
O003 C00C C009 122.6(2) . . ?
O003 C00C C00P 114.4(2) . . ?
C009 C00C C00P 123.0(2) . . ?
N007 C00D C00P 121.4(2) . . ?
N007 C00D C00S 121.6(2) . . ?
C00P C00D C00S 116.9(2) . . ?
N006 C00E C00A 99.50(19) . . ?
C009 C00E N006 111.0(2) . . ?
C009 C00E C00A 113.4(2) . . ?
C00J C00E N006 111.0(2) . . ?
C00J C00E C009 110.1(2) . . ?
C00J C00E C00A 111.4(2) . . ?
C00H C00F C00I 120.7(2) . . ?
C00H C00F C00K 120.0(2) . . ?
C00I C00F C00K 119.3(2) . . ?
C00M C00G H00G 119.8 . . ?
C00M C00G C00R 120.4(2) . . ?
C00R C00G H00G 119.8 . . ?
C00F C00H C00X 119.9(2) . . ?
C014 C00H C00F 119.4(2) . . ?
C014 C00H C00X 120.8(2) . . ?
C00F C00I C012 119.8(2) . . ?
C00V C00I C00F 119.7(2) . . ?
C00V C00I C012 120.5(2) . . ?
C00M C00J C00E 121.9(2) . . ?
C00M C00J C00W 116.3(2) . . ?
C00W C00J C00E 121.7(2) . . ?
C00O C00K C00F 119.1(2) . . ?
C00T C00K C00F 118.6(2) . . ?
C00T C00K C00O 122.4(2) . . ?
O004 C00L N006 126.4(3) . . ?
O004 C00L C00B 127.9(2) . . ?
N006 C00L C00B 105.7(2) . . ?
O003 C00M C00G 114.2(2) . . ?
O003 C00M C00J 123.1(2) . . ?
C00J C00M C00G 122.7(2) . . ?
C009 C00N H00N 118.5 . . ?
C00S C00N C009 123.0(2) . . ?
C00S C00N H00N 118.5 . . ?
C00K C00O N006 119.4(2) . . ?
C00Q C00O N006 120.2(2) . . ?
C00Q C00O C00K 120.3(2) . . ?
C00C C00P C00D 120.5(2) . . ?
C00C C00P H00P 119.8 . . ?
C00D C00P H00P 119.8 . . ?
C00O C00Q H00Q 119.9 . . ?
C00O C00Q C00V 120.2(3) . . ?
C00V C00Q H00Q 119.9 . . ?
N008 C00R C00G 121.4(2) . . ?
N008 C00R C00Z 121.6(2) . . ?
C00G C00R C00Z 116.9(2) . . ?
C00D C00S H00S 119.6 . . ?
C00N C00S C00D 120.8(2) . . ?
C00N C00S H00S 119.6 . . ?
C00K C00T H00T 119.5 . . ?
C016 C00T C00K 120.9(3) . . ?
C016 C00T H00T 119.5 . . ?
N007 C00U H00A 108.8 . . ?
N007 C00U H00B 108.8 . . ?
N007 C00U C01C 113.7(3) . . ?
H00A C00U H00B 107.7 . . ?
C01C C00U H00A 108.8 . . ?
C01C C00U H00B 108.8 . . ?
C00I C00V C00Q 121.3(3) . . ?
C00I C00V H00V 119.4 . . ?
C00Q C00V H00V 119.4 . . ?
C00J C00W H00W 118.6 . . ?
C00Z C00W C00J 122.8(2) . . ?
C00Z C00W H00W 118.6 . . ?
N005 C00X S001 120.3(2) . . ?
N005 C00X C00H 118.2(2) . . ?
C00H C00X S001 121.5(2) . . ?
N008 C00Y H00C 108.9 . . ?
N008 C00Y H00D 108.9 . . ?
N008 C00Y C015 113.6(2) . . ?
H00C C00Y H00D 107.7 . . ?
C015 C00Y H00C 108.9 . . ?
C015 C00Y H00D 108.9 . . ?
C00R C00Z H00Z 119.6 . . ?
C00W C00Z C00R 120.8(3) . . ?
C00W C00Z H00Z 119.6 . . ?
C00B C010 H010 120.9 . . ?
C00B C010 C01A 118.3(3) . . ?
C01A C010 H010 120.9 . . ?
C00A C011 H011 121.0 . . ?
C00A C011 C018 117.9(3) . . ?
C018 C011 H011 121.0 . . ?
N005 C012 S002 121.9(2) . . ?
N005 C012 C00I 116.3(2) . . ?
C00I C012 S002 121.8(2) . . ?
N007 C013 H01A 108.7 . . ?
N007 C013 H01B 108.7 . . ?
N007 C013 C01E 114.3(3) . . ?
H01A C013 H01B 107.6 . . ?
C01E C013 H01A 108.7 . . ?
C01E C013 H01B 108.7 . . ?
C00H C014 H014 119.5 . . ?
C00H C014 C016 121.0(3) . . ?
C016 C014 H014 119.5 . . ?
C00Y C015 H01C 109.5 . . ?
C00Y C015 H01D 109.5 . . ?
C00Y C015 H01E 109.5 . . ?
H01C C015 H01D 109.5 . . ?
H01C C015 H01E 109.5 . . ?
H01D C015 H01E 109.5 . . ?
C00T C016 C014 120.1(3) . . ?
C00T C016 H016 119.9 . . ?
C014 C016 H016 119.9 . . ?
N005 C017 H01F 109.5 . . ?
N005 C017 H01G 109.5 . . ?
N005 C017 C01B 110.9(2) . . ?
H01F C017 H01G 108.0 . . ?
C01B C017 H01F 109.5 . . ?
C01B C017 H01G 109.5 . . ?
C011 C018 H018 119.5 . . ?
C01A C018 C011 121.1(3) . . ?
C01A C018 H018 119.5 . . ?
N008 C019 H01H 108.8 . . ?
N008 C019 H01I 108.8 . . ?
N008 C019 C01G 113.9(3) . . ?
H01H C019 H01I 107.7 . . ?
C01G C019 H01H 108.8 . . ?
C01G C019 H01I 108.8 . . ?
C010 C01A C018 120.3(3) . . ?
C010 C01A H01J 119.9 . . ?
C018 C01A H01J 119.9 . . ?
C017 C01B H01K 109.4 . . ?
C017 C01B H01L 109.4 . . ?
H01K C01B H01L 108.0 . . ?
C01F C01B C017 111.0(3) . . ?
C01F C01B H01K 109.4 . . ?
C01F C01B H01L 109.4 . . ?
C00U C01C H01M 109.5 . . ?
C00U C01C H01N 109.5 . . ?
C00U C01C H01O 109.5 . . ?
H01M C01C H01N 109.5 . . ?
H01M C01C H01O 109.5 . . ?
H01N C01C H01O 109.5 . . ?
H01P C01D H01Q 109.5 . . ?
H01P C01D H01R 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
C01F C01D H01P 109.5 . . ?
C01F C01D H01Q 109.5 . . ?
C01F C01D H01R 109.5 . . ?
C013 C01E H01S 109.5 . . ?
C013 C01E H01T 109.5 . . ?
C013 C01E H01U 109.5 . . ?
H01S C01E H01T 109.5 . . ?
H01S C01E H01U 109.5 . . ?
H01T C01E H01U 109.5 . . ?
C01B C01F H01V 108.7 . . ?
C01B C01F H01W 108.7 . . ?
C01D C01F C01B 114.0(3) . . ?
C01D C01F H01V 108.7 . . ?
C01D C01F H01W 108.7 . . ?
H01V C01F H01W 107.6 . . ?
C019 C01G H01X 109.5 . . ?
C019 C01G H01Y 109.5 . . ?
C019 C01G H 109.5 . . ?
H01X C01G H01Y 109.5 . . ?
H01X C01G H 109.5 . . ?
H01Y C01G H 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
