# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_580_md-55
_database_code_depnum_ccdc_archive 'CCDC 2100035'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad
India
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-08-29 downloaded from the CCDC.
;
_audit_creation_date             2020-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H31 N O S'
_chemical_formula_sum            'C37 H31 N O S'
_chemical_formula_weight         537.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4072(2)
_cell_length_b                   12.0367(2)
_cell_length_c                   12.9302(2)
_cell_angle_alpha                75.1990(10)
_cell_angle_beta                 75.683(2)
_cell_angle_gamma                81.8250(10)
_cell_volume                     1366.68(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8678
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.4670
_cell_measurement_theta_min      4.8510
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_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  0.0370
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15187
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.658
_diffrn_reflns_theta_min         4.619
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  15.00   0.50    1.97    --    0.00 -37.00  60.00   60
  2  ω    -13.00  29.00   0.50    1.97    --    0.00 -77.00   0.00   84
  3  ω    -19.00   6.00   0.50    1.97    --    0.00  37.00 -60.00   50
  4  ω    -88.00 -32.00   0.50    1.97    --    0.00 -37.00  60.00  112
  5  ω     12.00  89.00   0.50    1.97    --    0.00  37.00 -60.00  154
  6  ω    -83.00 -17.00   0.50    1.97    --    0.00 -37.00 -30.00  132
  7  ω     24.00 133.00   0.50    7.87    --  107.20 -15.00 -90.00  218
  8  ω     18.00 132.00   0.50    7.87    --  107.20 -61.00-150.00  228
  9  ω    100.00 197.00   0.50    7.87    --  107.20  82.00 150.00  194
 10  ω     86.00 197.00   0.50    7.87    --  107.20  15.00 -60.00  222
 11  ω     18.00 138.00   0.50    7.87    --  107.20 -82.00-150.00  240
 12  ω     21.00 131.00   0.50    7.87    --  107.20 -61.00  60.00  220
 13  ω     93.00 118.00   0.50    7.87    --  107.20 -82.00 120.00   50
 14  ω     57.00 128.00   0.50    7.87    --  107.20 -77.00  90.00  142
 15  ω     18.00  48.00   0.50    7.87    --  107.20 -30.00   0.00   60
 16  ω     73.00 130.00   0.50    7.87    --  107.20 -82.00   0.00  114
 17  ω     86.00 140.00   0.50    7.87    --  107.20 -82.00 -60.00  108
 18  ω     55.00 101.00   0.50    7.87    --  107.20 -30.00   0.00   92
 19  ω     18.00  48.00   0.50    7.87    --  107.20 -30.00  90.00   60
 20  ω     25.00  50.00   0.50    7.87    --  107.20 -82.00   0.00   50
 21  ω    147.00 186.00   0.50    7.87    --  107.20  30.00 -30.00   78
 22  ω    108.00 134.00   0.50    7.87    --  107.20 -82.00-120.00   52
 23  ω     41.00  66.00   0.50    7.87    --  107.20 -82.00  60.00   50
 24  ω     95.00 121.00   0.50    7.87    --  107.20 -82.00  60.00   52
 25  ω     48.00 116.00   0.50    7.87    --  107.20 -30.00-180.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0378554000
_diffrn_orient_matrix_UB_12      0.0233367000
_diffrn_orient_matrix_UB_13      -0.1261475000
_diffrn_orient_matrix_UB_21      0.0512529000
_diffrn_orient_matrix_UB_22      -0.1285319000
_diffrn_orient_matrix_UB_23      0.0067399000
_diffrn_orient_matrix_UB_31      -0.1571956000
_diffrn_orient_matrix_UB_32      -0.0241950000
_diffrn_orient_matrix_UB_33      0.0018699000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5088
_reflns_number_total             5734
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.095
_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)+(0.0660P)²+0.5755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1356
_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:
 C00R(H00A,H00B), C00T(H00C,H00D), C010(H01A,H01B), C011(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C012(H012), C013(H013)
2.c Idealised Me refined as rotating group:
 C014(H01E,H01F,H01G)
;
_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
S01 S -0.12151(4) 0.88356(3) 0.54925(3) 0.02631(12) Uani 1 1 d . . . . .
N002 N -0.14555(15) 0.64254(12) 0.67309(11) 0.0257(3) Uani 1 1 d . . . . .
O003 O 1.00391(18) 0.76580(14) -0.14252(14) 0.0538(4) Uani 1 1 d . . . . .
C004 C 0.78387(17) 0.83872(13) -0.02152(13) 0.0228(3) Uani 1 1 d . . . . .
C005 C 0.13582(17) 0.78696(14) 0.44024(13) 0.0238(3) Uani 1 1 d . . . . .
H005 H 0.148102 0.861969 0.394359 0.029 Uiso 1 1 calc R . . . .
C006 C -0.27631(17) 0.69371(14) 0.63943(12) 0.0238(3) Uani 1 1 d . . . . .
C007 C 0.01155(18) 0.76827(14) 0.52474(13) 0.0228(3) Uani 1 1 d . . . . .
C008 C 0.51593(18) 0.84275(14) 0.04960(13) 0.0239(3) Uani 1 1 d . . . . .
C009 C 0.80492(18) 0.80890(13) 0.08680(13) 0.0235(3) Uani 1 1 d . . . . .
C00A C 0.64103(18) 0.85383(13) -0.04107(13) 0.0234(3) Uani 1 1 d . . . . .
C00B C 0.24333(18) 0.69656(15) 0.42182(13) 0.0246(3) Uani 1 1 d . . . . .
C00C C 0.53577(18) 0.81309(14) 0.15841(13) 0.0242(3) Uani 1 1 d . . . . .
C00D C -0.27804(18) 0.80709(14) 0.57549(13) 0.0246(3) Uani 1 1 d . . . . .
C00E C 0.91235(18) 0.85594(14) -0.11471(13) 0.0240(3) Uani 1 1 d . . . . .
C00F C 0.67986(18) 0.79545(14) 0.17774(13) 0.0240(3) Uani 1 1 d . . . . .
C00G C -0.01311(17) 0.65784(14) 0.59196(13) 0.0237(3) Uani 1 1 d . . . . .
C00H C 0.40375(18) 0.80307(15) 0.24978(13) 0.0264(3) Uani 1 1 d . . . . .
H00H H 0.333604 0.868166 0.250002 0.032 Uiso 1 1 calc R . . . .
C00I C 0.21999(18) 0.58794(15) 0.49157(14) 0.0268(3) Uani 1 1 d . . . . .
H00I H 0.292662 0.525721 0.482243 0.032 Uiso 1 1 calc R . . . .
C00J C 0.37511(18) 0.71059(15) 0.33158(13) 0.0265(3) Uani 1 1 d . . . . .
H00J H 0.447385 0.646841 0.331757 0.032 Uiso 1 1 calc R . . . .
C00K C 0.94898(19) 0.79031(15) 0.10870(14) 0.0273(3) Uani 1 1 d . . . . .
H00K H 1.032184 0.799793 0.049049 0.033 Uiso 1 1 calc R . . . .
C00L C 0.61633(19) 0.87775(15) -0.14994(13) 0.0273(3) Uani 1 1 d . . . . .
H00L H 0.698211 0.882875 -0.210611 0.033 Uiso 1 1 calc R . . . .
C00M C -0.40080(19) 0.85879(16) 0.53495(14) 0.0294(4) Uani 1 1 d . . . . .
H00M H -0.398569 0.934386 0.489208 0.035 Uiso 1 1 calc R . . . .
C00N C -0.40334(19) 0.63603(16) 0.66432(14) 0.0293(4) Uani 1 1 d . . . . .
H00N H -0.405253 0.559524 0.708139 0.035 Uiso 1 1 calc R . . . .
C00O C 0.09390(19) 0.56814(15) 0.57407(14) 0.0276(3) Uani 1 1 d . . . . .
H00O H 0.080536 0.492694 0.618708 0.033 Uiso 1 1 calc R . . . .
C00P C 0.70773(19) 0.76698(15) 0.28607(13) 0.0286(4) Uani 1 1 d . . . . .
H00P H 0.626825 0.760806 0.347488 0.034 Uiso 1 1 calc R . . . .
C00Q C 0.37264(19) 0.86057(16) 0.02629(14) 0.0288(4) Uani 1 1 d . . . . .
H00Q H 0.288657 0.854448 0.085373 0.035 Uiso 1 1 calc R . . . .
C00R C -0.2421(2) 0.55777(15) 0.87111(14) 0.0296(4) Uani 1 1 d . . . . .
H00A H -0.341546 0.593840 0.863697 0.036 Uiso 1 1 calc R . . . .
H00B H -0.192617 0.611467 0.894431 0.036 Uiso 1 1 calc R . . . .
C00S C 0.9699(2) 0.75928(16) 0.21319(15) 0.0302(4) Uani 1 1 d . . . . .
H00S H 1.066817 0.744795 0.225819 0.036 Uiso 1 1 calc R . . . .
C00T C -0.15396(19) 0.53691(15) 0.76067(14) 0.0289(4) Uani 1 1 d . . . . .
H00C H -0.053004 0.504769 0.767706 0.035 Uiso 1 1 calc R . . . .
H00D H -0.200250 0.479083 0.740294 0.035 Uiso 1 1 calc R . . . .
C00U C -0.52725(19) 0.68949(18) 0.62558(15) 0.0331(4) Uani 1 1 d . . . . .
H00U H -0.613192 0.649263 0.643726 0.040 Uiso 1 1 calc R . . . .
C00V C 0.3533(2) 0.88610(17) -0.07837(15) 0.0328(4) Uani 1 1 d . . . . .
H00V H 0.256668 0.899132 -0.091623 0.039 Uiso 1 1 calc R . . . .
C00W C -0.5269(2) 0.80078(18) 0.56079(15) 0.0342(4) Uani 1 1 d . . . . .
H00W H -0.611768 0.836821 0.534443 0.041 Uiso 1 1 calc R . . . .
C00X C 0.4774(2) 0.89326(17) -0.16782(14) 0.0323(4) Uani 1 1 d . . . . .
H00X H 0.463441 0.908982 -0.240622 0.039 Uiso 1 1 calc R . . . .
C00Y C 0.8467(2) 0.74865(16) 0.30298(14) 0.0311(4) Uani 1 1 d . . . . .
H00Y H 0.861564 0.728489 0.375748 0.037 Uiso 1 1 calc R . . . .
C00Z C 0.9540(3) 0.95588(17) -0.18251(16) 0.0415(5) Uani 1 1 d . . . . .
H00Z H 0.907576 1.031271 -0.182259 0.050 Uiso 1 1 calc R . . . .
C010 C -0.2557(2) 0.44448(16) 0.95781(15) 0.0340(4) Uani 1 1 d . . . . .
H01A H -0.315399 0.395103 0.937872 0.041 Uiso 1 1 calc R . . . .
H01B H -0.156309 0.403956 0.956976 0.041 Uiso 1 1 calc R . . . .
C011 C -0.3253(2) 0.45873(19) 1.07357(15) 0.0414(5) Uani 1 1 d . . . . .
H01C H -0.417670 0.509577 1.072518 0.050 Uiso 1 1 calc R . . . .
H01D H -0.351042 0.382527 1.121202 0.050 Uiso 1 1 calc R . . . .
C012 C 1.0882(3) 0.9216(3) -0.25716(17) 0.0647(9) Uani 1 1 d . . . . .
H012 H 1.148510 0.972129 -0.314596 0.078 Uiso 1 1 calc R . . . .
C013 C 1.1100(3) 0.8110(3) -0.2313(2) 0.0607(7) Uani 1 1 d . . . . .
H013 H 1.188611 0.766887 -0.268420 0.073 Uiso 1 1 calc R . . . .
C014 C -0.2255(4) 0.5092(2) 1.1221(2) 0.0593(7) Uani 1 1 d . . . . .
H01E H -0.199393 0.584664 1.075343 0.089 Uiso 1 1 calc GR . . . .
H01F H -0.135872 0.457428 1.126807 0.089 Uiso 1 1 calc GR . . . .
H01G H -0.276827 0.518261 1.195711 0.089 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
S01 C007 1.7685(17) . ?
S01 C00D 1.7633(17) . ?
N002 C006 1.412(2) . ?
N002 C00G 1.417(2) . ?
N002 C00T 1.468(2) . ?
O003 C00E 1.352(2) . ?
O003 C013 1.370(3) . ?
C004 C009 1.411(2) . ?
C004 C00A 1.406(2) . ?
C004 C00E 1.476(2) . ?
C005 H005 0.9500 . ?
C005 C007 1.389(2) . ?
C005 C00B 1.401(2) . ?
C006 C00D 1.404(2) . ?
C006 C00N 1.395(2) . ?
C007 C00G 1.405(2) . ?
C008 C00A 1.435(2) . ?
C008 C00C 1.413(2) . ?
C008 C00Q 1.428(2) . ?
C009 C00F 1.437(2) . ?
C009 C00K 1.428(2) . ?
C00A C00L 1.433(2) . ?
C00B C00I 1.397(2) . ?
C00B C00J 1.473(2) . ?
C00C C00F 1.415(2) . ?
C00C C00H 1.482(2) . ?
C00D C00M 1.387(2) . ?
C00E C00Z 1.340(2) . ?
C00F C00P 1.435(2) . ?
C00G C00O 1.391(2) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.332(2) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.388(2) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00S 1.362(2) . ?
C00L H00L 0.9500 . ?
C00L C00X 1.361(3) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.388(3) . ?
C00N H00N 0.9500 . ?
C00N C00U 1.391(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.356(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.361(3) . ?
C00R H00A 0.9900 . ?
C00R H00B 0.9900 . ?
C00R C00T 1.526(2) . ?
C00R C010 1.527(2) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.417(2) . ?
C00T H00C 0.9900 . ?
C00T H00D 0.9900 . ?
C00U H00U 0.9500 . ?
C00U C00W 1.387(3) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.421(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.466(4) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C011 1.521(3) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C014 1.514(3) . ?
C012 H012 0.9500 . ?
C012 C013 1.286(4) . ?
C013 H013 0.9500 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C014 H01G 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
C00D S01 C007 96.85(8) . . ?
C006 N002 C00G 116.29(13) . . ?
C006 N002 C00T 118.21(13) . . ?
C00G N002 C00T 118.27(13) . . ?
C00E O003 C013 106.60(19) . . ?
C009 C004 C00E 119.79(14) . . ?
C00A C004 C009 120.32(14) . . ?
C00A C004 C00E 119.89(14) . . ?
C007 C005 H005 119.6 . . ?
C007 C005 C00B 120.82(15) . . ?
C00B C005 H005 119.6 . . ?
C00D C006 N002 118.70(14) . . ?
C00N C006 N002 123.17(15) . . ?
C00N C006 C00D 118.12(15) . . ?
C005 C007 S01 120.49(12) . . ?
C005 C007 C00G 121.30(15) . . ?
C00G C007 S01 118.21(12) . . ?
C00C C008 C00A 120.31(15) . . ?
C00C C008 C00Q 121.57(15) . . ?
C00Q C008 C00A 118.11(15) . . ?
C004 C009 C00F 119.94(15) . . ?
C004 C009 C00K 121.33(15) . . ?
C00K C009 C00F 118.72(14) . . ?
C004 C00A C008 119.79(14) . . ?
C004 C00A C00L 121.66(15) . . ?
C00L C00A C008 118.54(15) . . ?
C005 C00B C00J 123.18(15) . . ?
C00I C00B C005 117.33(15) . . ?
C00I C00B C00J 119.47(15) . . ?
C008 C00C C00F 119.68(14) . . ?
C008 C00C C00H 118.67(15) . . ?
C00F C00C C00H 121.65(14) . . ?
C006 C00D S01 118.58(12) . . ?
C00M C00D S01 120.51(13) . . ?
C00M C00D C006 120.90(16) . . ?
O003 C00E C004 121.37(15) . . ?
C00Z C00E O003 111.18(17) . . ?
C00Z C00E C004 127.45(17) . . ?
C00C C00F C009 119.92(14) . . ?
C00C C00F C00P 122.53(15) . . ?
C00P C00F C009 117.53(15) . . ?
C007 C00G N002 118.91(15) . . ?
C00O C00G N002 123.19(15) . . ?
C00O C00G C007 117.89(15) . . ?
C00C C00H H00H 117.2 . . ?
C00J C00H C00C 125.55(16) . . ?
C00J C00H H00H 117.2 . . ?
C00B C00I H00I 119.0 . . ?
C00O C00I C00B 122.02(15) . . ?
C00O C00I H00I 119.0 . . ?
C00B C00J H00J 116.5 . . ?
C00H C00J C00B 126.95(16) . . ?
C00H C00J H00J 116.5 . . ?
C009 C00K H00K 119.2 . . ?
C00S C00K C009 121.52(16) . . ?
C00S C00K H00K 119.2 . . ?
C00A C00L H00L 119.5 . . ?
C00X C00L C00A 121.07(16) . . ?
C00X C00L H00L 119.5 . . ?
C00D C00M H00M 119.8 . . ?
C00D C00M C00W 120.41(17) . . ?
C00W C00M H00M 119.8 . . ?
C006 C00N H00N 119.7 . . ?
C00U C00N C006 120.61(17) . . ?
C00U C00N H00N 119.7 . . ?
C00G C00O H00O 119.7 . . ?
C00I C00O C00G 120.58(15) . . ?
C00I C00O H00O 119.7 . . ?
C00F C00P H00P 119.2 . . ?
C00Y C00P C00F 121.66(16) . . ?
C00Y C00P H00P 119.2 . . ?
C008 C00Q H00Q 119.1 . . ?
C00V C00Q C008 121.71(16) . . ?
C00V C00Q H00Q 119.1 . . ?
H00A C00R H00B 108.1 . . ?
C00T C00R H00A 109.5 . . ?
C00T C00R H00B 109.5 . . ?
C00T C00R C010 110.61(15) . . ?
C010 C00R H00A 109.5 . . ?
C010 C00R H00B 109.5 . . ?
C00K C00S H00S 120.1 . . ?
C00K C00S C00Y 119.84(16) . . ?
C00Y C00S H00S 120.1 . . ?
N002 C00T C00R 112.56(14) . . ?
N002 C00T H00C 109.1 . . ?
N002 C00T H00D 109.1 . . ?
C00R C00T H00C 109.1 . . ?
C00R C00T H00D 109.1 . . ?
H00C C00T H00D 107.8 . . ?
C00N C00U H00U 119.6 . . ?
C00W C00U C00N 120.80(17) . . ?
C00W C00U H00U 119.6 . . ?
C00Q C00V H00V 120.0 . . ?
C00Q C00V C00X 120.04(17) . . ?
C00X C00V H00V 120.0 . . ?
C00M C00W H00W 120.4 . . ?
C00U C00W C00M 119.10(17) . . ?
C00U C00W H00W 120.4 . . ?
C00L C00X C00V 120.47(16) . . ?
C00L C00X H00X 119.8 . . ?
C00V C00X H00X 119.8 . . ?
C00P C00Y C00S 120.65(16) . . ?
C00P C00Y H00Y 119.7 . . ?
C00S C00Y H00Y 119.7 . . ?
C00E C00Z H00Z 128.1 . . ?
C00E C00Z C012 103.7(2) . . ?
C012 C00Z H00Z 128.1 . . ?
C00R C010 H01A 108.7 . . ?
C00R C010 H01B 108.7 . . ?
H01A C010 H01B 107.6 . . ?
C011 C010 C00R 114.17(16) . . ?
C011 C010 H01A 108.7 . . ?
C011 C010 H01B 108.7 . . ?
C010 C011 H01C 109.0 . . ?
C010 C011 H01D 109.0 . . ?
H01C C011 H01D 107.8 . . ?
C014 C011 C010 113.05(18) . . ?
C014 C011 H01C 109.0 . . ?
C014 C011 H01D 109.0 . . ?
C00Z C012 H012 126.0 . . ?
C013 C012 C00Z 108.01(18) . . ?
C013 C012 H012 126.0 . . ?
O003 C013 H013 124.8 . . ?
C012 C013 O003 110.4(2) . . ?
C012 C013 H013 124.8 . . ?
C011 C014 H01E 109.5 . . ?
C011 C014 H01F 109.5 . . ?
C011 C014 H01G 109.5 . . ?
H01E C014 H01F 109.5 . . ?
H01E C014 H01G 109.5 . . ?
H01F C014 H01G 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.821
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# 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_exp_492_md-23
_database_code_depnum_ccdc_archive 'CCDC 2100036'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-08-29 downloaded from the CCDC.
;
_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H31 N S2'
_chemical_formula_sum            'C37 H31 N S2'
_chemical_formula_weight         553.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.73590(10)
_cell_length_b                   11.86650(10)
_cell_length_c                   13.24510(10)
_cell_angle_alpha                79.7130(10)
_cell_angle_beta                 69.4280(10)
_cell_angle_gamma                88.9690(10)
_cell_volume                     1407.95(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.4410
_cell_measurement_theta_min      4.8260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15102
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.937
_diffrn_reflns_theta_min         4.741
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  24.00   0.50    3.50    --    0.00 -19.00-120.00   62
  2  ω    -13.00  30.00   0.50    3.50    --    0.00 -77.00 -30.00   86
  3  ω    -84.00   5.00   0.50    3.50    --    0.00 -37.00-180.00  178
  4  ω    -85.00 -26.00   0.50    3.50    --    0.00 -19.00-120.00  118
  5  ω    -15.00  64.00   0.50    3.50    --    0.00  37.00-180.00  158
  6  ω    -50.00 -25.00   0.50    3.50    --    0.00 -77.00 -30.00   50
  7  ω     96.00 132.00   0.50    3.50    --  107.20 -61.00  30.00   72
  8  ω     35.00  89.00   0.50    3.50    --  107.20 -61.00  30.00  108
  9  ω     18.00  61.00   0.50    3.50    --  107.20 -30.00   0.00   86
 10  ω     19.00  68.00   0.50    3.50    --  107.20 -82.00   0.00   98
 11  ω     87.00 192.00   0.50    3.50    --  107.20  15.00 120.00  210
 12  ω     84.00 116.00   0.50    3.50    --  107.20 -30.00 120.00   64
 13  ω     49.00 135.00   0.50    3.50    --  107.20 -82.00 120.00  172
 14  ω     19.00 138.00   0.50    3.50    --  107.20 -82.00 -90.00  238
 15  ω    164.00 197.00   0.50    3.50    --  107.20  15.00  30.00   66
 16  ω     19.00 115.00   0.50    3.50    --  107.20 -61.00 -90.00  192
 17  ω     80.00 157.00   0.50    3.50    --  107.20  15.00  30.00  154
 18  ω     36.00 111.00   0.50    3.50    --  107.20 -82.00-180.00  150
 19  ω     19.00 133.00   0.50    3.50    --  107.20 -15.00  90.00  228
 20  ω     85.00 110.00   0.50    3.50    --  107.20 -82.00-150.00   50
 21  ω     72.00 123.00   0.50    3.50    --  107.20 -30.00   0.00  102
 22  ω     72.00 124.00   0.50    3.50    --  107.20 -82.00   0.00  104
 23  ω    125.00 150.00   0.50    3.50    --  107.20  82.00 -30.00   50
 24  ω     73.00  98.00   0.50    3.50    --  107.20 -30.00  90.00   50
 25  ω     94.00 124.00   0.50    3.50    --  107.20 -82.00  90.00   60
 26  ω     75.00 101.00   0.50    3.50    --  107.20  82.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5721
_reflns_number_total             5893
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+0.5146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0989
_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. Rigid bond restraints
 C2A, C1AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1AA \\sim C2A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C1AA) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(H2B)=Sof(S1B)=Sof(C1AA)=Sof(H1AA)=1-FVAR(1)
 Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(S1A)=Sof(C0AA)=Sof(H0AA)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C36(H36A,H36B), C35(H35A,H35B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C22(H22), C25(H25), C17(H17), C14(H14), C7(H7), C28(H28),
 C26(H26), C10(H10), C8(H8), C15(H15), C20(H20), C16(H16), C31(H31), C19(H19),
 C9(H9), C30(H30), C29(H29), C2B(H2B), C2A(H2A), C0AA(H0AA), C1AA(H1AA)
5.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_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
S2 S 0.80806(3) 0.40988(3) 0.29942(2) 0.02206(9) Uani 1 1 d . . . . .
C3A C 1.9179(13) -0.1517(10) -0.0214(9) 0.041(4) Uani 0.416(3) 1 d . . P A 1
H3A H 1.929881 -0.079498 -0.065334 0.049 Uiso 0.416(3) 1 calc R . P A 1
C3B C 1.8402(11) -0.3041(8) 0.1098(8) 0.059(4) Uani 0.584(3) 1 d . . P A 2
H3B H 1.786639 -0.356055 0.172414 0.071 Uiso 0.584(3) 1 calc R . P A 2
N1 N 0.73919(11) 0.35598(9) 0.53803(8) 0.0192(2) Uani 1 1 d . . . . .
C11 C 1.42062(13) -0.06845(10) 0.17770(10) 0.0192(2) Uani 1 1 d . . . . .
C22 C 1.02531(13) 0.25995(10) 0.30424(9) 0.0188(2) Uani 1 1 d . . . . .
H22 H 1.053218 0.272907 0.228233 0.023 Uiso 1 1 calc R . . . .
C23 C 0.90607(13) 0.31528(10) 0.36504(10) 0.0184(2) Uani 1 1 d . . . . .
C25 C 0.93654(13) 0.22040(10) 0.53106(10) 0.0208(2) Uani 1 1 d . . . . .
H25 H 0.906400 0.205282 0.607216 0.025 Uiso 1 1 calc R . . . .
C21 C 1.10397(13) 0.18533(10) 0.35501(10) 0.0187(2) Uani 1 1 d . . . . .
C13 C 1.56799(13) -0.00528(10) 0.27546(9) 0.0190(2) Uani 1 1 d . . . . .
C24 C 0.86077(12) 0.29760(10) 0.47965(9) 0.0181(2) Uani 1 1 d . . . . .
C6 C 1.54425(13) -0.12779(10) 0.11706(9) 0.0190(2) Uani 1 1 d . . . . .
C5 C 1.67593(13) -0.12710(10) 0.13776(9) 0.0189(2) Uani 1 1 d . . . . .
C17 C 1.82402(13) -0.06076(10) 0.23689(10) 0.0206(2) Uani 1 1 d . . . . .
H17 H 1.902987 -0.101212 0.200222 0.025 Uiso 1 1 calc R . . . .
C14 C 1.58821(14) 0.05914(10) 0.35130(10) 0.0223(2) Uani 1 1 d . . . . .
H14 H 1.510579 0.099232 0.390303 0.027 Uiso 1 1 calc R . . . .
C12 C 1.43376(13) -0.00779(10) 0.25689(9) 0.0193(2) Uani 1 1 d . . . . .
C18 C 1.69017(13) -0.06591(10) 0.21598(9) 0.0184(2) Uani 1 1 d . . . . .
C7 C 1.52882(14) -0.18647(10) 0.03557(10) 0.0218(2) Uani 1 1 d . . . . .
H7 H 1.607856 -0.224841 -0.004175 0.026 Uiso 1 1 calc R . . . .
C28 C 0.51090(14) 0.36368(11) 0.36463(11) 0.0240(3) Uani 1 1 d . . . . .
H28 H 0.524450 0.375231 0.290372 0.029 Uiso 1 1 calc R . . . .
C26 C 1.05602(13) 0.16611(10) 0.47001(10) 0.0212(2) Uani 1 1 d . . . . .
H26 H 1.105514 0.115847 0.506008 0.025 Uiso 1 1 calc R . . . .
C10 C 1.28751(14) -0.07598(10) 0.15557(10) 0.0219(2) Uani 1 1 d . . . . .
H10 H 1.204979 -0.041542 0.196179 0.026 Uiso 1 1 calc R . . . .
C8 C 1.40173(15) -0.18737(11) 0.01504(10) 0.0246(3) Uani 1 1 d . . . . .
H8 H 1.395484 -0.224272 -0.039627 0.030 Uiso 1 1 calc R . . . .
C15 C 1.71840(14) 0.06309(11) 0.36766(10) 0.0236(3) Uani 1 1 d . . . . .
H15 H 1.728823 0.105838 0.417162 0.028 Uiso 1 1 calc R . . . .
C20 C 1.22892(13) 0.12855(10) 0.28722(10) 0.0201(2) Uani 1 1 d . . . . .
H20 H 1.254393 0.148393 0.211536 0.024 Uiso 1 1 calc R . . . .
C16 C 1.83829(14) 0.00216(11) 0.30941(10) 0.0230(2) Uani 1 1 d . . . . .
H16 H 1.926973 0.005261 0.320854 0.028 Uiso 1 1 calc R . . . .
C31 C 0.47219(14) 0.32319(11) 0.58656(11) 0.0235(3) Uani 1 1 d . . . . .
H31 H 0.458525 0.307411 0.660888 0.028 Uiso 1 1 calc R . . . .
C27 C 0.63049(13) 0.37133(10) 0.39743(10) 0.0203(2) Uani 1 1 d . . . . .
C19 C 1.30917(13) 0.05107(11) 0.32442(10) 0.0212(2) Uani 1 1 d . . . . .
H19 H 1.284385 0.032254 0.400099 0.025 Uiso 1 1 calc R . . . .
C9 C 1.27831(14) -0.13208(11) 0.07685(11) 0.0248(3) Uani 1 1 d . . . . .
H9 H 1.190858 -0.134198 0.063510 0.030 Uiso 1 1 calc R . . . .
C33 C 0.71953(13) 0.36689(10) 0.65079(10) 0.0201(2) Uani 1 1 d . . . . .
H33A H 0.708495 0.290954 0.695360 0.024 Uiso 1 1 calc R . . . .
H33B H 0.630064 0.406075 0.680767 0.024 Uiso 1 1 calc R . . . .
C4 C 1.80312(13) -0.19023(10) 0.07761(10) 0.0204(2) Uani 1 1 d . . . . .
C30 C 0.35220(14) 0.31914(11) 0.55311(12) 0.0269(3) Uani 1 1 d . . . . .
H30 H 0.258389 0.303071 0.605414 0.032 Uiso 1 1 calc R . . . .
C32 C 0.61305(13) 0.35088(10) 0.50894(10) 0.0190(2) Uani 1 1 d . . . . .
C36 C 0.69689(14) 0.50912(11) 0.83171(10) 0.0246(3) Uani 1 1 d . . . . .
H36A H 0.701337 0.582989 0.785074 0.029 Uiso 1 1 calc R . . . .
H36B H 0.606537 0.468216 0.841218 0.029 Uiso 1 1 calc R . . . .
C35 C 0.82767(13) 0.44118(11) 0.77566(10) 0.0214(2) Uani 1 1 d . . . . .
H35A H 0.815675 0.364194 0.818358 0.026 Uiso 1 1 calc R . . . .
H35B H 0.916296 0.476663 0.776252 0.026 Uiso 1 1 calc R . . . .
C34 C 0.84839(13) 0.43284(11) 0.65739(10) 0.0216(2) Uani 1 1 d . . . . .
H34A H 0.858152 0.509454 0.614307 0.026 Uiso 1 1 calc R . . . .
H34B H 0.938273 0.394624 0.626163 0.026 Uiso 1 1 calc R . . . .
C37 C 0.69498(15) 0.52759(12) 0.94327(11) 0.0296(3) Uani 1 1 d . . . . .
H37A H 0.783395 0.569402 0.933989 0.044 Uiso 1 1 calc GR . . . .
H37B H 0.688825 0.454630 0.990077 0.044 Uiso 1 1 calc GR . . . .
H37C H 0.611504 0.570353 0.975928 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.37115(14) 0.33879(11) 0.44267(12) 0.0269(3) Uani 1 1 d . . . . .
H29 H 0.290529 0.335324 0.420937 0.032 Uiso 1 1 calc R . . . .
C2B C 1.9905(14) -0.3256(12) 0.0186(7) 0.0206(18) Uani 0.584(3) 1 d . . P A 2
H2B H 2.040103 -0.393342 0.017937 0.025 Uiso 0.584(3) 1 calc R . P A 2
C2A C 2.0247(7) -0.2553(6) -0.0448(7) 0.0160(13) Uiso 0.416(3) 1 d . U P A 1
H2A H 2.108828 -0.256942 -0.105913 0.019 Uiso 0.416(3) 1 calc R . P A 1
S1B S 1.92993(17) -0.12656(18) -0.04249(16) 0.0232(3) Uani 0.584(3) 1 d . . P A
2
S1A S 1.8278(3) -0.3220(2) 0.1286(3) 0.0286(4) Uani 0.416(3) 1 d . . P A 1
C0AA C 1.9671(18) -0.3400(18) 0.0429(10) 0.0156(17) Uani 0.416(3) 1 d . . P A 1
H0AA H 2.014336 -0.408267 0.049067 0.019 Uiso 0.416(3) 1 calc R . P A 1
C1AA C 2.0344(4) -0.2283(4) -0.0584(4) 0.0220(10) Uani 0.584(3) 1 d . U P A 2
H1AA H 2.122392 -0.222696 -0.117700 0.026 Uiso 0.584(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C23 1.7669(12) . ?
S2 C27 1.7670(12) . ?
C3A C4 1.397(10) . ?
C3A C2A 1.598(12) . ?
C3B C4 1.422(9) . ?
C3B C2B 1.588(13) . ?
N1 C24 1.4134(14) . ?
N1 C33 1.4667(14) . ?
N1 C32 1.4155(15) . ?
C11 C6 1.4428(16) . ?
C11 C12 1.4149(16) . ?
C11 C10 1.4331(17) . ?
C22 C23 1.3899(16) . ?
C22 C21 1.3956(17) . ?
C23 C24 1.4006(16) . ?
C25 C24 1.3975(17) . ?
C25 C26 1.3857(16) . ?
C21 C26 1.4036(16) . ?
C21 C20 1.4694(15) . ?
C13 C14 1.4320(16) . ?
C13 C12 1.4140(17) . ?
C13 C18 1.4375(16) . ?
C6 C5 1.4026(17) . ?
C6 C7 1.4347(16) . ?
C5 C18 1.4117(16) . ?
C5 C4 1.4886(15) . ?
C17 C18 1.4287(17) . ?
C17 C16 1.3613(17) . ?
C14 C15 1.3619(18) . ?
C12 C19 1.4797(15) . ?
C7 C8 1.3576(18) . ?
C28 C27 1.3879(17) . ?
C28 C29 1.3871(19) . ?
C10 C9 1.3616(18) . ?
C8 C9 1.4201(18) . ?
C15 C16 1.4200(18) . ?
C20 C19 1.3347(17) . ?
C31 C30 1.3917(18) . ?
C31 C32 1.3965(17) . ?
C27 C32 1.4023(17) . ?
C33 C34 1.5267(17) . ?
C4 S1B 1.688(2) . ?
C4 S1A 1.638(3) . ?
C30 C29 1.385(2) . ?
C36 C35 1.5280(16) . ?
C36 C37 1.5258(17) . ?
C35 C34 1.5288(16) . ?
C2B C1AA 1.359(10) . ?
C2A C0AA 1.348(12) . ?
S1B C1AA 1.560(4) . ?
S1A C0AA 1.473(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 S2 C27 97.45(6) . . ?
C4 C3A C2A 107.0(7) . . ?
C4 C3B C2B 107.0(9) . . ?
C24 N1 C33 118.70(9) . . ?
C24 N1 C32 115.79(9) . . ?
C32 N1 C33 118.62(9) . . ?
C12 C11 C6 119.62(11) . . ?
C12 C11 C10 122.84(11) . . ?
C10 C11 C6 117.53(10) . . ?
C23 C22 C21 121.29(11) . . ?
C22 C23 S2 120.71(9) . . ?
C22 C23 C24 120.90(11) . . ?
C24 C23 S2 118.39(9) . . ?
C26 C25 C24 120.83(11) . . ?
C22 C21 C26 117.50(11) . . ?
C22 C21 C20 119.27(11) . . ?
C26 C21 C20 123.21(11) . . ?
C14 C13 C18 117.95(11) . . ?
C12 C13 C14 121.65(11) . . ?
C12 C13 C18 120.38(10) . . ?
C23 C24 N1 118.91(10) . . ?
C25 C24 N1 123.06(10) . . ?
C25 C24 C23 118.01(10) . . ?
C5 C6 C11 120.25(10) . . ?
C5 C6 C7 121.34(11) . . ?
C7 C6 C11 118.40(11) . . ?
C6 C5 C18 120.39(10) . . ?
C6 C5 C4 120.77(10) . . ?
C18 C5 C4 118.84(11) . . ?
C16 C17 C18 121.32(11) . . ?
C15 C14 C13 121.57(11) . . ?
C11 C12 C19 122.04(11) . . ?
C13 C12 C11 119.78(10) . . ?
C13 C12 C19 118.15(10) . . ?
C5 C18 C13 119.55(11) . . ?
C5 C18 C17 121.84(11) . . ?
C17 C18 C13 118.60(10) . . ?
C8 C7 C6 121.64(11) . . ?
C29 C28 C27 119.96(12) . . ?
C25 C26 C21 121.43(11) . . ?
C9 C10 C11 121.94(11) . . ?
C7 C8 C9 120.15(11) . . ?
C14 C15 C16 120.23(11) . . ?
C19 C20 C21 125.91(11) . . ?
C17 C16 C15 120.31(11) . . ?
C30 C31 C32 120.25(12) . . ?
C28 C27 S2 120.65(10) . . ?
C28 C27 C32 120.92(11) . . ?
C32 C27 S2 118.42(9) . . ?
C20 C19 C12 126.30(11) . . ?
C10 C9 C8 120.26(12) . . ?
N1 C33 C34 112.46(10) . . ?
C3A C4 C5 129.0(5) . . ?
C3A C4 S1A 110.1(5) . . ?
C3B C4 C5 128.0(4) . . ?
C3B C4 S1B 110.8(4) . . ?
C5 C4 S1B 121.10(10) . . ?
C5 C4 S1A 120.87(13) . . ?
C29 C30 C31 120.63(12) . . ?
C31 C32 N1 122.78(11) . . ?
C31 C32 C27 118.48(11) . . ?
C27 C32 N1 118.72(10) . . ?
C37 C36 C35 111.85(11) . . ?
C36 C35 C34 114.79(10) . . ?
C33 C34 C35 111.77(10) . . ?
C30 C29 C28 119.71(12) . . ?
C1AA C2B C3B 108.5(11) . . ?
C0AA C2A C3A 105.3(12) . . ?
C1AA S1B C4 97.0(2) . . ?
C0AA S1A C4 98.8(9) . . ?
C2A C0AA S1A 118.7(17) . . ?
C2B C1AA S1B 116.7(8) . . ?

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