# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RDS_09_Rt_Cu
_database_code_depnum_ccdc_archive 'CCDC 2325794'
loop_
_audit_author_name
_audit_author_address
'Pradeep Parameswaran'
;Indian Institute of Technology Mandi
India
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
_audit_creation_date             2020-08-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_chemical_formula_moiety         'C33 H26 N2 O3 S'
_chemical_formula_sum            'C33 H26 N2 O3 S'
_chemical_formula_weight         530.65
_chemical_oxdiff_formula         'C132 H104 N8 O12 S4 '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_cell_length_a                   7.4377(3)
_cell_length_b                   14.7657(4)
_cell_length_c                   23.7592(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.154(3)
_cell_angle_gamma                90
_cell_volume                     2605.36(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7950
_cell_measurement_theta_min      3.5230
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             1268.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -4 -3 0.1083
4 4 3 0.1083
0 -2 -15 0.1187
0 2 15 0.1187
-2 8 5 0.0924
0 8 -7 0.0696
2 -9 -4 0.1132
0 -8 -9 0.1110
1 8 8 0.0807
-3 -7 4 0.1021
-4 -4 1 0.1048
4 4 8 0.0911
-5 1 -4 0.0948
4 -1 7 0.0904
2 -7 8 0.0799
0 -9 7 0.0654
2 8 -6 0.1057
-1 7 -9 0.0792

_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.138
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0000 -4.0000 -3.0001 0.2445 0.9145 -0.1503
4.0000 4.0000 3.0001 -0.2445 -0.9145 0.1503
0.0000 -2.0000 -15.0000 0.1180 0.4642 0.8737
-0.0000 2.0000 15.0000 -0.1180 -0.4642 -0.8737
-2.0000 8.0000 5.0000 -0.8635 0.0706 -0.4568
-0.0000 8.0000 -6.9999 -0.8591 0.0352 0.4047
2.0000 -9.0000 -4.0000 0.9716 -0.0785 0.3989
0.0000 -8.0000 -9.0000 0.7666 0.4166 0.5265
1.0000 8.0000 8.0001 -0.7355 -0.5755 -0.3867
-3.0000 -7.0000 3.9999 0.6288 0.5906 -0.4751
-4.0000 -4.0000 0.9999 0.2676 0.8016 -0.3831
4.0000 4.0000 8.0001 -0.2156 -1.0557 -0.1407
-5.0000 1.0000 -4.0001 -0.3098 1.0283 -0.1753
4.0000 -1.0000 7.0001 0.2902 -0.9259 -0.0808
2.0000 -7.0000 8.0000 0.8363 -0.4580 -0.3001
0.0000 -9.0000 6.9999 0.9614 -0.0149 -0.4044
2.0000 8.0000 -5.9999 -0.7796 -0.3673 0.5096
-1.0000 7.0000 -8.9999 -0.8052 0.2991 0.4399

_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8875
_diffrn_reflns_theta_full        66.7792
_diffrn_reflns_theta_max         66.78
_diffrn_reflns_theta_min         3.53
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9843
_diffrn_measured_fraction_theta_max 0.9892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  60.00   1.00    1.00    --   25.57  57.00 -30.00   64
  2  ω     62.00  94.00   1.00    1.00    --   25.57  57.00 -30.00   32
  3  ω     61.00 139.00   1.00    1.00    --   66.78  61.00 -30.00   78
  4  ω    100.00 146.00   1.00    1.00    --   66.78 111.00-120.00   46
  5  ω    113.00 178.00   1.00    2.00    --  108.00 138.00   0.00   65
  6  ω    119.00 162.00   1.00    2.00    --  108.00 138.00  60.00   43
  7  ω     87.00 112.00   1.00    2.00    --  108.00 138.00  60.00   25
  8  ω     75.00 160.00   1.00    2.00    --  108.00  65.00   0.00   85
  9  ω     78.00 142.00   1.00    1.00    --   66.78  61.00  60.00   64
 10  ω     75.00 165.00   1.00    2.00    --  108.00  54.00  60.00   90
 11  ω     76.00 175.00   1.00    2.00    --  108.00  65.00  30.00   99
 12  ω     64.00 108.00   1.00    2.00    --  108.00-104.00 150.00   44
 13  ω     65.00 126.00   1.00    2.00    --  108.00-135.00 158.00   61
 14  ω     84.00 112.00   1.00    1.00    --   66.78-111.00 -30.00   28
 15  ω     33.00 142.00   1.00    2.00    --  108.00 -65.00 -30.00  109
 16  ω     50.00 101.00   1.00    1.00    --   25.57  57.00  60.00   51
 17  ω     36.00  74.00   1.00    1.00    --   66.78  61.00  60.00   38
 18  ω      9.00  48.00   1.00    1.00    --   25.57  57.00  60.00   39
 19  ω     23.00  51.00   1.00    2.00    --  108.00-104.00 150.00   28
 20  ω     29.00  55.00   1.00    2.00    --  108.00-135.00 158.00   26
 21  ω     17.00  49.00   1.00    1.00    --   66.78-111.00 -30.00   32
 22  ω     12.00  85.00   1.00    1.00    --   66.78-111.00-120.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0368634000
_diffrn_orient_matrix_UB_12      -0.1023284000
_diffrn_orient_matrix_UB_13      0.0057799000
_diffrn_orient_matrix_UB_21      -0.1871393000
_diffrn_orient_matrix_UB_22      -0.0203102000
_diffrn_orient_matrix_UB_23      -0.0282397000
_diffrn_orient_matrix_UB_31      0.0815608000
_diffrn_orient_matrix_UB_32      -0.0003359000
_diffrn_orient_matrix_UB_33      -0.0582001000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -7
_reflns_number_gt                3729
_reflns_number_total             4575
_reflns_odcompleteness_completeness 98.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.2190
_refine_diff_density_min         -0.4061
_refine_diff_density_rms         0.0520
_refine_ls_d_res_high            0.8389
_refine_ls_d_res_low             12.5359
_refine_ls_goodness_of_fit_ref   1.0803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.0803
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+0.6988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1190
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H17 of C17, H16 of C16, H19 of C19, H20 of C20, H23 of C23, H25 of C25, H11
  of C11, H28 of C28, H14 of C14, H10 of C10, H30 of C30, H29 of C29, H2 of C2,
  H7 of C7, H24 of C24, H21 of C21, H3 of C3, H6 of C6, H5 of C5, H15 of C15
 At 1.5 times of:
  {H33a,H33b,H33c} of C33, {H32a,H32b,H32c} of C32
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C25(H25), C23(H23), C28(H28), C14(H14), C10(H10), C30(H30),
 C29(H29), C2(H2), C7(H7), C24(H24), C21(H21), C3(H3), C6(H6), C5(H5), C15(H15),
  C17(H17), C16(H16), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C32(H32a,H32b,H32c)
;
_atom_sites_solution_primary     direct
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S1 S 0.57951(8) 0.14309(3) 0.38172(2) 0.04676(16) Uani 1.000000 .
O1 O 0.73001(19) 0.17116(9) 0.42871(6) 0.0458(3) Uani 1.000000 .
O3 O 0.4576(2) 0.08131(10) 0.40525(7) 0.0579(4) Uani 1.000000 .
O2 O 0.6803(3) 0.11471(11) 0.33588(7) 0.0631(4) Uani 1.000000 .
N1 N 0.7342(2) 0.34785(11) 0.46369(7) 0.0439(4) Uani 1.000000 .
N2 N 0.3732(3) 0.53541(13) 0.27110(8) 0.0557(5) Uani 1.000000 .
C26 C 0.4279(3) 0.39240(13) 0.32062(8) 0.0408(4) Uani 1.000000 .
C27 C 0.4943(3) 0.46437(14) 0.28676(8) 0.0439(4) Uani 1.000000 .
C31 C 0.5397(3) 0.31617(13) 0.33397(8) 0.0400(4) Uani 1.000000 .
C9 C 0.6855(3) 0.28339(13) 0.50088(8) 0.0406(4) Uani 1.000000 .
C13 C 0.8833(3) 0.74771(13) 0.42017(8) 0.0409(4) Uani 1.000000 .
C22 C 0.4627(3) 0.24436(13) 0.36497(8) 0.0420(4) Uani 1.000000 .
C8 C 0.6785(3) 0.19155(13) 0.48397(8) 0.0415(4) Uani 1.000000 .
C1 C 0.7400(3) 0.43326(13) 0.48131(9) 0.0449(5) Uani 1.000000 .
C11 C 0.8282(3) 0.58578(14) 0.44869(9) 0.0486(5) Uani 1.000000 .
H11 H 0.8194(3) 0.60648(14) 0.48540(9) 0.0583(6) Uiso 1.000000 R
C4 C 0.6420(3) 0.30253(14) 0.55714(8) 0.0447(5) Uani 1.000000 .
C25 C 0.2550(3) 0.39701(15) 0.34266(8) 0.0477(5) Uani 1.000000 .
H25 H 0.1855(3) 0.44869(15) 0.33615(8) 0.0572(6) Uiso 1.000000 R
C18 C 0.9271(3) 0.81059(14) 0.37764(9) 0.0467(5) Uani 1.000000 .
C12 C 0.8788(3) 0.65280(13) 0.40699(9) 0.0435(4) Uani 1.000000 .
C23 C 0.2906(3) 0.24940(15) 0.38318(8) 0.0484(5) Uani 1.000000 .
H23 H 0.2424(3) 0.20082(15) 0.40219(8) 0.0580(6) Uiso 1.000000 R
C28 C 0.6690(3) 0.46164(15) 0.27139(9) 0.0495(5) Uani 1.000000 .
H28 H 0.7145(3) 0.50881(15) 0.25049(9) 0.0594(6) Uiso 1.000000 R
C14 C 0.8441(3) 0.78360(14) 0.47340(9) 0.0499(5) Uani 1.000000 .
H14 H 0.8163(3) 0.74425(14) 0.50222(9) 0.0598(6) Uiso 1.000000 R
C10 C 0.7938(3) 0.49950(14) 0.43979(9) 0.0514(5) Uani 1.000000 .
H10 H 0.8048(3) 0.47844(14) 0.40325(9) 0.0617(6) Uiso 1.000000 R
C30 C 0.7187(3) 0.31646(15) 0.31649(9) 0.0475(5) Uani 1.000000 .
H30 H 0.7945(3) 0.26774(15) 0.32517(9) 0.0570(6) Uiso 1.000000 R
C29 C 0.7795(3) 0.38776(15) 0.28712(10) 0.0525(5) Uani 1.000000 .
H29 H 0.8985(3) 0.38780(15) 0.27702(10) 0.0630(6) Uiso 1.000000 R
C2 C 0.6950(3) 0.45869(14) 0.53644(9) 0.0520(5) Uani 1.000000 .
H2 H 0.6975(3) 0.51933(14) 0.54703(9) 0.0624(6) Uiso 1.000000 R
C7 C 0.6364(3) 0.12364(14) 0.51968(9) 0.0500(5) Uani 1.000000 .
H7 H 0.6360(3) 0.06383(14) 0.50740(9) 0.0600(6) Uiso 1.000000 R
C24 C 0.1879(3) 0.32814(16) 0.37298(9) 0.0515(5) Uani 1.000000 .
H24 H 0.0741(3) 0.33307(16) 0.38700(9) 0.0618(6) Uiso 1.000000 R
C21 C 0.9231(3) 0.62615(15) 0.35364(10) 0.0561(6) Uani 1.000000 .
H21 H 0.9233(3) 0.56474(15) 0.34496(10) 0.0673(7) Uiso 1.000000 R
C3 C 0.6485(3) 0.39458(15) 0.57341(9) 0.0506(5) Uani 1.000000 .
H3 H 0.6206(3) 0.41101(15) 0.60970(9) 0.0608(6) Uiso 1.000000 R
C6 C 0.5936(3) 0.14402(15) 0.57507(10) 0.0551(5) Uani 1.000000 .
H6 H 0.5637(3) 0.09771(15) 0.59938(10) 0.0662(7) Uiso 1.000000 R
C5 C 0.5959(3) 0.23151(15) 0.59329(9) 0.0527(5) Uani 1.000000 .
H5 H 0.5666(3) 0.24454(15) 0.62997(9) 0.0632(6) Uiso 1.000000 R
C15 C 0.8462(3) 0.87433(15) 0.48331(10) 0.0579(6) Uani 1.000000 .
H15 H 0.8198(3) 0.89595(15) 0.51868(10) 0.0695(7) Uiso 1.000000 R
C17 C 0.9266(3) 0.90432(15) 0.38965(10) 0.0575(6) Uani 1.000000 .
H17 H 0.9537(3) 0.94533(15) 0.36165(10) 0.0690(7) Uiso 1.000000 R
C16 C 0.8875(3) 0.93552(15) 0.44098(10) 0.0587(6) Uani 1.000000 .
H16 H 0.8881(3) 0.99744(15) 0.44815(10) 0.0704(7) Uiso 1.000000 R
C19 C 0.9705(4) 0.77790(17) 0.32415(10) 0.0609(6) Uani 1.000000 .
H19 H 1.0019(4) 0.81871(17) 0.29653(10) 0.0731(7) Uiso 1.000000 R
C20 C 0.9673(4) 0.68841(17) 0.31249(10) 0.0644(6) Uani 1.000000 .
H20 H 0.9946(4) 0.66821(17) 0.27688(10) 0.0773(8) Uiso 1.000000 R
C33 C 0.2343(4) 0.5083(2) 0.22807(11) 0.0727(8) Uani 1.000000 .
H33a H 0.2830(9) 0.5108(14) 0.19151(13) 0.1091(11) Uiso 1.000000 GR
H33b H 0.196(2) 0.4476(6) 0.2354(5) 0.1091(11) Uiso 1.000000 GR
H33c H 0.1334(13) 0.5487(9) 0.2291(6) 0.1091(11) Uiso 1.000000 GR
C32 C 0.4563(4) 0.62127(17) 0.25656(15) 0.0825(9) Uani 1.000000 .
H32a H 0.548(2) 0.6368(8) 0.2850(5) 0.1238(14) Uiso 1.000000 GR
H32b H 0.509(3) 0.6155(5) 0.2208(5) 0.1238(14) Uiso 1.000000 GR
H32c H 0.3663(7) 0.6679(4) 0.2543(10) 0.1238(14) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.5918(15) .
S1 O3 1.4224(16) .
S1 O2 1.4190(16) .
S1 C22 1.764(2) .
O1 C8 1.420(2) .
N1 C9 1.361(2) .
N1 C1 1.329(2) .
N2 C27 1.419(3) .
N2 C33 1.469(3) .
N2 C32 1.460(3) .
C26 C27 1.436(3) .
C26 C31 1.425(3) .
C26 C25 1.417(3) .
C27 C28 1.370(3) .
C31 C22 1.429(3) .
C31 C30 1.417(3) .
C9 C8 1.415(3) .
C9 C4 1.421(3) .
C13 C18 1.423(3) .
C13 C12 1.436(3) .
C13 C14 1.416(3) .
C22 C23 1.375(3) .
C8 C7 1.361(3) .
C1 C10 1.461(3) .
C1 C2 1.420(3) .
C11 H11 0.9300 .
C11 C12 1.464(3) .
C11 C10 1.314(3) .
C4 C3 1.413(3) .
C4 C5 1.410(3) .
C25 H25 0.9300 .
C25 C24 1.357(3) .
C18 C17 1.413(3) .
C18 C19 1.413(3) .
C12 C21 1.384(3) .
C23 H23 0.9300 .
C23 C24 1.405(3) .
C28 H28 0.9300 .
C28 C29 1.404(3) .
C14 H14 0.9300 .
C14 C15 1.360(3) .
C10 H10 0.9300 .
C30 H30 0.9300 .
C30 C29 1.354(3) .
C29 H29 0.9300 .
C2 H2 0.9300 .
C2 C3 1.349(3) .
C7 H7 0.9300 .
C7 C6 1.403(3) .
C24 H24 0.9300 .
C21 H21 0.9300 .
C21 C20 1.395(3) .
C3 H3 0.9300 .
C6 H6 0.9300 .
C6 C5 1.362(3) .
C5 H5 0.9300 .
C15 H15 0.9300 .
C15 C16 1.399(3) .
C17 H17 0.9300 .
C17 C16 1.350(3) .
C16 H16 0.9300 .
C19 H19 0.9300 .
C19 C20 1.350(3) .
C20 H20 0.9300 .
C33 H33a 0.9600 .
C33 H33b 0.9600 .
C33 H33c 0.9600 .
C32 H32a 0.9600 .
C32 H32b 0.9600 .
C32 H32c 0.9600 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 S1 O1 109.28(9) . .
O2 S1 O1 103.55(9) . .
O2 S1 O3 119.18(10) . .
C22 S1 O1 104.84(8) . .
C22 S1 O3 108.40(10) . .
C22 S1 O2 110.59(10) . .
C8 O1 S1 119.24(12) . .
C1 N1 C9 117.67(17) . .
C33 N2 C27 113.13(19) . .
C32 N2 C27 115.7(2) . .
C32 N2 C33 111.3(2) . .
C31 C26 C27 119.67(18) . .
C25 C26 C27 121.21(18) . .
C25 C26 C31 119.09(18) . .
C26 C27 N2 117.46(18) . .
C28 C27 N2 123.35(19) . .
C28 C27 C26 119.19(19) . .
C22 C31 C26 117.11(18) . .
C30 C31 C26 118.61(18) . .
C30 C31 C22 124.28(18) . .
C8 C9 N1 119.53(17) . .
C4 C9 N1 123.64(18) . .
C4 C9 C8 116.82(18) . .
C12 C13 C18 119.04(18) . .
C14 C13 C18 117.15(18) . .
C14 C13 C12 123.81(18) . .
C31 C22 S1 122.62(15) . .
C23 C22 S1 115.48(16) . .
C23 C22 C31 121.89(19) . .
C9 C8 O1 117.27(17) . .
C7 C8 O1 120.22(18) . .
C7 C8 C9 122.37(19) . .
C10 C1 N1 115.36(18) . .
C2 C1 N1 122.42(19) . .
C2 C1 C10 122.22(18) . .
C12 C11 H11 116.51(11) . .
C10 C11 H11 116.51(14) . .
C10 C11 C12 127.0(2) . .
C3 C4 C9 116.27(19) . .
C5 C4 C9 120.05(19) . .
C5 C4 C3 123.68(19) . .
H25 C25 C26 119.07(12) . .
C24 C25 C26 121.9(2) . .
C24 C25 H25 119.07(13) . .
C17 C18 C13 119.5(2) . .
C19 C18 C13 119.22(19) . .
C19 C18 C17 121.3(2) . .
C11 C12 C13 121.06(18) . .
C21 C12 C13 118.25(19) . .
C21 C12 C11 120.69(19) . .
H23 C23 C22 120.10(12) . .
C24 C23 C22 119.8(2) . .
C24 C23 H23 120.10(12) . .
H28 C28 C27 119.93(12) . .
C29 C28 C27 120.1(2) . .
C29 C28 H28 119.93(12) . .
H14 C14 C13 119.26(12) . .
C15 C14 C13 121.5(2) . .
C15 C14 H14 119.26(14) . .
C11 C10 C1 126.8(2) . .
H10 C10 C1 116.62(11) . .
H10 C10 C11 116.62(14) . .
H30 C30 C31 120.04(12) . .
C29 C30 C31 119.92(19) . .
C29 C30 H30 120.04(13) . .
C30 C29 C28 122.3(2) . .
H29 C29 C28 118.85(12) . .
H29 C29 C30 118.85(13) . .
H2 C2 C1 120.11(12) . .
C3 C2 C1 119.79(19) . .
C3 C2 H2 120.11(13) . .
H7 C7 C8 120.05(12) . .
C6 C7 C8 119.9(2) . .
C6 C7 H7 120.05(12) . .
C23 C24 C25 120.0(2) . .
H24 C24 C25 120.01(13) . .
H24 C24 C23 120.01(12) . .
H21 C21 C12 118.94(13) . .
C20 C21 C12 122.1(2) . .
C20 C21 H21 118.94(14) . .
C2 C3 C4 120.2(2) . .
H3 C3 C4 119.91(12) . .
H3 C3 C2 119.91(13) . .
H6 C6 C7 119.94(12) . .
C5 C6 C7 120.1(2) . .
C5 C6 H6 119.94(13) . .
C6 C5 C4 120.7(2) . .
H5 C5 C4 119.63(12) . .
H5 C5 C6 119.63(13) . .
H15 C15 C14 119.58(14) . .
C16 C15 C14 120.8(2) . .
C16 C15 H15 119.58(13) . .
H17 C17 C18 119.34(13) . .
C16 C17 C18 121.3(2) . .
C16 C17 H17 119.34(13) . .
C17 C16 C15 119.7(2) . .
H16 C16 C15 120.14(13) . .
H16 C16 C17 120.14(13) . .
H19 C19 C18 119.46(13) . .
C20 C19 C18 121.1(2) . .
C20 C19 H19 119.46(14) . .
C19 C20 C21 120.2(2) . .
H20 C20 C21 119.88(14) . .
H20 C20 C19 119.88(14) . .
H33a C33 N2 109.5 . .
H33b C33 N2 109.5 . .
H33b C33 H33a 109.5 . .
H33c C33 N2 109.5 . .
H33c C33 H33a 109.5 . .
H33c C33 H33b 109.5 . .
H32a C32 N2 109.5 . .
H32b C32 N2 109.5 . .
H32b C32 H32a 109.5 . .
H32c C32 N2 109.5 . .
H32c C32 H32a 109.5 . .
H32c C32 H32b 109.5 . .

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.869
####################################################################### 
# 
# 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_RDS_14_Rt_Cu
_database_code_depnum_ccdc_archive 'CCDC 2325796'
loop_
_audit_author_name
_audit_author_address
'Pradeep Parameswaran'
;Indian Institute of Technology Mandi
India
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
_audit_creation_date             2020-08-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_chemical_formula_moiety         'C39 H28 N2 O3 S'
_chemical_formula_sum            'C39 H28 N2 O3 S'
_chemical_formula_weight         604.73
_chemical_oxdiff_formula         'C78 H56 N4 O6 S2 '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   8.0458(5)
_cell_length_b                   13.1703(9)
_cell_length_c                   14.8309(13)
_cell_angle_alpha                74.204(7)
_cell_angle_beta                 74.975(6)
_cell_angle_gamma                86.981(5)
_cell_volume                     1460.25(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0220
_cell_measurement_theta_min      3.1860
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             722.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -9 -3 0.0518
-4 4 -4 0.0712
0 -3 -9 0.0722
0 8 0 0.0572
0 -1 -9 0.0773
-2 6 -5 0.0667
0 8 6 0.0313
3 0 8 0.0214
5 1 6 0.0464
-4 4 3 0.0464
-1 -5 5 0.0223
1 1 9 0.0084
5 -1 0 0.0759
-2 2 8 0.0100

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0058 -8.9960 -3.0105 -0.1173 -0.5988 -0.8602
-4.0026 3.9972 -4.0019 -0.0990 -0.4057 0.9012
0.0040 -2.9926 -9.0017 -0.8916 -0.3790 -0.0897
-0.0045 7.9984 0.0099 -0.1799 0.4725 0.8303
0.0028 -0.9930 -8.9992 -0.9366 -0.2608 0.1179
-2.0028 6.0001 -4.9954 -0.4592 -0.0338 0.9397
-0.0060 7.9939 6.0086 0.4595 0.6070 0.6825
2.9990 -0.0023 8.0040 0.5396 0.5935 -0.4877
4.9996 1.0016 6.0096 0.0954 0.8839 -0.5284
-4.0043 3.9919 2.9965 0.6469 -0.2488 0.7287
-0.9988 -5.0040 4.9908 0.7496 -0.3213 -0.5453
0.9975 0.9943 9.0012 0.8323 0.3989 -0.2148
5.0022 -0.9935 0.0084 -0.4990 0.6313 -0.5881
-2.0038 1.9911 7.9968 1.0161 0.0213 0.2042

_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8600
_diffrn_reflns_theta_full        66.9150
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         4.05
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9753
_diffrn_measured_fraction_theta_max 0.9787
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  62.00   1.00    1.00    --   25.69 -57.00  60.00  104
  2  ω     17.00  99.00   1.00    1.00    --   25.69  57.00-150.00   82
  3  ω    -47.00  38.00   1.00    1.00    --   25.69 -57.00 -60.00   85
  4  ω     35.00 103.00   1.00   15.00    --   66.85  63.00  90.00   68
  5  ω     -6.00 100.00   1.00   15.00    --   66.85 -63.00-120.00  106
  6  ω     61.00 141.00   1.00   15.00    --   66.85 178.00-120.00   80
  7  ω    118.00 143.00   1.00   15.00    --   66.85  63.00  90.00   25
  8  ω    101.00 140.00   1.00   15.00    --   66.85 111.00 -60.00   39
  9  ω    105.00 150.00   1.00   15.00    --   66.85 111.00 150.00   45
 10  ω    -19.00 152.00   1.00   15.00    --   66.85   0.00  60.00  171
 11  ω     12.00 109.00   1.00   15.00    --   66.85-111.00-120.00   97
 12  ω     78.00 131.00   1.00   40.00    --  108.00  65.00 150.00   53
 13  ω     25.00 113.00   1.00   40.00    --  108.00-104.00  90.00   88
 14  ω    150.00 177.00   1.00   40.00    --  108.00  65.00 150.00   27
 15  ω    115.00 158.00   1.00   40.00    --  108.00  65.00  90.00   43
 16  ω     75.00 101.00   1.00   40.00    --  108.00-104.00-180.00   26
 17  ω     23.00  49.00   1.00   40.00    --  108.00-104.00-180.00   26
 18  ω    130.00 173.00   1.00   40.00    --  108.00 104.00  90.00   43
 19  ω     34.00  85.00   1.00   40.00    --  108.00 -89.00  30.00   51
 20  ω    118.00 163.00   1.00   40.00    --  108.00  43.00-120.00   45
 21  ω    106.00 132.00   1.00   40.00    --  108.00 -89.00  30.00   26
 22  ω     41.00 124.00   1.00   40.00    --  108.00 -65.00  90.00   83
 23  ω     74.00 173.00   1.00   40.00    --  108.00  54.00 120.00   99
 24  ω     76.00 102.00   1.00   40.00    --  108.00  43.00-120.00   26
 25  ω     88.00 165.00   1.00   40.00    --  108.00 138.00 120.00   77
 26  ω     96.00 170.00   1.00   40.00    --  108.00 138.00   0.00   74
 27  ω     86.00 159.00   1.00   40.00    --  108.00 138.00  30.00   73
 28  ω     79.00 168.00   1.00   40.00    --  108.00  65.00-180.00   89
 29  ω     87.00 123.00   1.00   40.00    --  108.00-130.00 -12.07   36
 30  ω     76.00 136.00   1.00   40.00    --  108.00  77.00-150.00   60
 31  ω    145.00 177.00   1.00   40.00    --  108.00  77.00-150.00   32
 32  ω     36.00  84.00   1.00   40.00    --  108.00-130.00 -12.07   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1044435000
_diffrn_orient_matrix_UB_12      -0.0226884000
_diffrn_orient_matrix_UB_13      0.1065470000
_diffrn_orient_matrix_UB_21      0.1379035000
_diffrn_orient_matrix_UB_22      0.0591266000
_diffrn_orient_matrix_UB_23      0.0225020000
_diffrn_orient_matrix_UB_31      -0.0969165000
_diffrn_orient_matrix_UB_32      0.1037895000
_diffrn_orient_matrix_UB_33      -0.0245881000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3374
_reflns_number_total             4393
_reflns_odcompleteness_completeness 97.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.3956
_refine_diff_density_min         -0.4025
_refine_diff_density_rms         0.0948
_refine_ls_d_res_high            0.8380
_refine_ls_d_res_low             10.9020
_refine_ls_goodness_of_fit_ref   0.9788
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      0.9788
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1360
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H13 of C13, H21 of C21, H23 of C23, H6 of C6, H7 of C7, H10 of C10, H31 of
  C31, H30 of C30, H34 of C34, H24 of C24, H29 of C29, H36 of C36, H35 of C35,
  H14 of C14, H11 of C11, H2 of C2, H20 of C20, H5 of C5, H16 of C16, H17 of
  C17, H19 of C19, H3 of C3
 At 1.5 times of:
  {H38a,H38b,H38c} of C38, {H39a,H39b,H39c} of C39
2.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C29(H29), C24(H24), C34(H34), C30(H30), C31(H31), C10(H10), C7(H7),
 C6(H6), C23(H23), C21(H21), C13(H13), C35(H35), C14(H14), C11(H11), C2(H2),
 C20(H20), C5(H5), C16(H16), C17(H17), C19(H19), C3(H3)
2.b Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C39(H39a,H39b,H39c)
;
_atom_sites_solution_primary     direct
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S1 S 0.70582(8) 0.87935(5) 0.63780(4) 0.04005(18) Uani 1.000000 .
O1 O 0.8621(2) 0.80340(14) 0.61124(12) 0.0399(4) Uani 1.000000 .
O2 O 0.7195(3) 0.96997(15) 0.55722(16) 0.0530(5) Uani 1.000000 .
N1 N 0.7614(3) 0.61486(17) 0.59516(15) 0.0417(5) Uani 1.000000 .
O3 O 0.7174(3) 0.89246(18) 0.72762(16) 0.0601(5) Uani 1.000000 .
N2 N 0.0893(3) 0.52263(18) 0.80412(16) 0.0451(5) Uani 1.000000 .
C28 C 0.5227(3) 0.80492(18) 0.64827(16) 0.0339(5) Uani 1.000000 .
C25 C 0.4211(3) 0.1802(2) 0.78613(18) 0.0411(5) Uani 1.000000 .
C26 C 0.3510(3) 0.1079(2) 0.87736(17) 0.0411(5) Uani 1.000000 .
C33 C 0.2353(3) 0.57562(19) 0.80838(16) 0.0370(5) Uani 1.000000 .
C8 C 0.9024(3) 0.7835(2) 0.51943(18) 0.0402(5) Uani 1.000000 .
C32 C 0.3110(3) 0.66171(18) 0.72772(15) 0.0325(4) Uani 1.000000 .
C37 C 0.4553(3) 0.71813(18) 0.73044(15) 0.0340(5) Uani 1.000000 .
C22 C 0.2498(3) -0.0091(2) 0.7969(2) 0.0446(6) Uani 1.000000 .
C36 C 0.5244(3) 0.6857(2) 0.81227(18) 0.0434(5) Uani 1.000000 .
H36 H 0.6176(3) 0.7222(2) 0.81545(18) 0.0521(7) Uiso 1.000000 R
C29 C 0.4559(3) 0.8322(2) 0.56940(16) 0.0402(5) Uani 1.000000 .
H29 H 0.5020(3) 0.8895(2) 0.51754(16) 0.0482(6) Uiso 1.000000 R
C12 C 0.5049(3) 0.2742(2) 0.7825(2) 0.0453(6) Uani 1.000000 .
C24 C 0.4021(4) 0.1545(2) 0.70077(18) 0.0461(6) Uani 1.000000 .
H24 H 0.4469(4) 0.2009(2) 0.64031(18) 0.0553(7) Uiso 1.000000 R
C34 C 0.3093(3) 0.5459(2) 0.88505(17) 0.0453(6) Uani 1.000000 .
H34 H 0.2631(3) 0.4886(2) 0.93695(17) 0.0544(7) Uiso 1.000000 R
C27 C 0.2671(3) 0.0130(2) 0.88231(18) 0.0419(5) Uani 1.000000 .
C30 C 0.3171(3) 0.7732(2) 0.56677(17) 0.0434(6) Uani 1.000000 .
H30 H 0.2721(3) 0.7908(2) 0.51281(17) 0.0521(7) Uiso 1.000000 R
C1 C 0.7125(4) 0.5238(2) 0.5869(2) 0.0474(6) Uani 1.000000 .
C31 C 0.2492(3) 0.6906(2) 0.64337(17) 0.0400(5) Uani 1.000000 .
H31 H 0.1588(3) 0.6516(2) 0.64031(17) 0.0480(6) Uiso 1.000000 R
C4 C 0.8985(4) 0.6650(2) 0.4206(2) 0.0502(6) Uani 1.000000 .
C9 C 0.8514(3) 0.6854(2) 0.51307(18) 0.0406(5) Uani 1.000000 .
C10 C 0.6235(4) 0.4503(2) 0.6770(2) 0.0500(6) Uani 1.000000 .
H10 H 0.5933(4) 0.4761(2) 0.7314(2) 0.0599(7) Uiso 1.000000 R
C7 C 0.9981(3) 0.8558(2) 0.4416(2) 0.0474(6) Uani 1.000000 .
H7 H 1.0303(3) 0.9196(2) 0.4482(2) 0.0569(7) Uiso 1.000000 R
C6 C 1.0481(4) 0.8333(3) 0.3510(2) 0.0580(7) Uani 1.000000 .
H6 H 1.1154(4) 0.8819(3) 0.2979(2) 0.0696(9) Uiso 1.000000 R
C15 C 0.3648(4) 0.1283(2) 0.96387(19) 0.0487(6) Uani 1.000000 .
C18 C 0.1984(4) -0.0596(2) 0.9734(2) 0.0532(6) Uani 1.000000 .
C23 C 0.3213(4) 0.0650(2) 0.70609(19) 0.0482(6) Uani 1.000000 .
H23 H 0.3119(4) 0.0513(2) 0.64929(19) 0.0579(7) Uiso 1.000000 R
C21 C 0.1632(4) -0.1020(3) 0.8040(2) 0.0569(7) Uani 1.000000 .
H21 H 0.1485(4) -0.1161(3) 0.7484(2) 0.0683(8) Uiso 1.000000 R
C13 C 0.5168(4) 0.2911(2) 0.8700(2) 0.0538(7) Uani 1.000000 .
H13 H 0.5722(4) 0.3522(2) 0.8682(2) 0.0645(8) Uiso 1.000000 R
C35 C 0.4533(4) 0.6005(2) 0.88646(18) 0.0485(6) Uani 1.000000 .
H35 H 0.5015(4) 0.5782(2) 0.93906(18) 0.0582(7) Uiso 1.000000 R
C14 C 0.4501(4) 0.2215(3) 0.9579(2) 0.0584(7) Uani 1.000000 .
H14 H 0.4612(4) 0.2357(3) 1.0142(2) 0.0701(9) Uiso 1.000000 R
C11 C 0.5806(4) 0.3504(2) 0.6903(2) 0.0509(6) Uani 1.000000 .
H11 H 0.6008(4) 0.3263(2) 0.6350(2) 0.0611(7) Uiso 1.000000 R
C2 C 0.7466(5) 0.5000(3) 0.4961(2) 0.0666(9) Uani 1.000000 .
H2 H 0.7051(5) 0.4372(3) 0.4922(2) 0.0800(10) Uiso 1.000000 R
C20 C 0.1004(5) -0.1719(3) 0.8928(3) 0.0675(9) Uani 1.000000 .
H20 H 0.0450(5) -0.2337(3) 0.8966(3) 0.0810(10) Uiso 1.000000 R
C38 C -0.0676(4) 0.5842(3) 0.8121(2) 0.0588(7) Uani 1.000000 .
H38a H -0.118(2) 0.5815(19) 0.8789(3) 0.0882(11) Uiso 1.000000 GR
H38b H -0.0402(7) 0.6561(6) 0.7755(17) 0.0882(11) Uiso 1.000000 GR
H38c H -0.1477(15) 0.5554(14) 0.7871(19) 0.0882(11) Uiso 1.000000 GR
C5 C 0.9988(4) 0.7408(3) 0.3405(2) 0.0591(7) Uani 1.000000 .
H5 H 1.0313(4) 0.7272(3) 0.2801(2) 0.0709(9) Uiso 1.000000 R
C16 C 0.2953(5) 0.0527(3) 1.0550(2) 0.0638(8) Uani 1.000000 .
H16 H 0.3042(5) 0.0660(3) 1.1121(2) 0.0765(10) Uiso 1.000000 R
C39 C 0.0561(5) 0.4158(3) 0.8654(3) 0.0627(8) Uani 1.000000 .
H39a H 0.1595(10) 0.3759(7) 0.8557(15) 0.0940(12) Uiso 1.000000 GR
H39b H 0.019(4) 0.4170(3) 0.9320(3) 0.0940(12) Uiso 1.000000 GR
H39c H -0.032(3) 0.3835(8) 0.8490(14) 0.0940(12) Uiso 1.000000 GR
C17 C 0.2176(5) -0.0370(3) 1.0590(2) 0.0654(8) Uani 1.000000 .
H17 H 0.1755(5) -0.0852(3) 1.1187(2) 0.0785(10) Uiso 1.000000 R
C19 C 0.1177(5) -0.1522(3) 0.9760(3) 0.0669(9) Uani 1.000000 .
H19 H 0.0750(5) -0.2012(3) 1.0353(3) 0.0803(10) Uiso 1.000000 R
C3 C 0.8397(5) 0.5687(3) 0.4152(2) 0.0661(8) Uani 1.000000 .
H3 H 0.8646(5) 0.5522(3) 0.3560(2) 0.0793(10) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.6005(18) .
S1 O2 1.426(2) .
S1 O3 1.416(2) .
S1 C28 1.763(2) .
O1 C8 1.408(3) .
N1 C1 1.328(4) .
N1 C9 1.367(3) .
N2 C33 1.421(3) .
N2 C38 1.460(4) .
N2 C39 1.447(4) .
C28 C37 1.432(3) .
C28 C29 1.365(3) .
C25 C26 1.420(3) .
C25 C12 1.423(4) .
C25 C24 1.442(4) .
C26 C27 1.427(4) .
C26 C15 1.413(4) .
C33 C32 1.430(3) .
C33 C34 1.373(4) .
C8 C9 1.410(4) .
C8 C7 1.360(4) .
C32 C37 1.425(3) .
C32 C31 1.415(3) .
C37 C36 1.417(3) .
C22 C27 1.416(4) .
C22 C23 1.428(4) .
C22 C21 1.405(4) .
C36 H36 0.9300 .
C36 C35 1.366(4) .
C29 H29 0.9300 .
C29 C30 1.408(4) .
C12 C13 1.402(4) .
C12 C11 1.461(4) .
C24 H24 0.9300 .
C24 C23 1.350(4) .
C34 H34 0.9300 .
C34 C35 1.404(4) .
C27 C18 1.417(4) .
C30 H30 0.9300 .
C30 C31 1.357(4) .
C1 C10 1.452(4) .
C1 C2 1.420(4) .
C31 H31 0.9300 .
C4 C9 1.420(4) .
C4 C5 1.414(4) .
C4 C3 1.407(5) .
C10 H10 0.9300 .
C10 C11 1.326(4) .
C7 H7 0.9300 .
C7 C6 1.407(4) .
C6 H6 0.9300 .
C6 C5 1.361(5) .
C15 C14 1.408(5) .
C15 C16 1.437(4) .
C18 C17 1.427(5) .
C18 C19 1.398(5) .
C23 H23 0.9300 .
C21 H21 0.9300 .
C21 C20 1.372(5) .
C13 H13 0.9300 .
C13 C14 1.366(5) .
C35 H35 0.9300 .
C14 H14 0.9300 .
C11 H11 0.9300 .
C2 H2 0.9300 .
C2 C3 1.354(5) .
C20 H20 0.9300 .
C20 C19 1.370(6) .
C38 H38a 0.9600 .
C38 H38b 0.9600 .
C38 H38c 0.9600 .
C5 H5 0.9300 .
C16 H16 0.9300 .
C16 C17 1.345(5) .
C39 H39a 0.9600 .
C39 H39b 0.9600 .
C39 H39c 0.9600 .
C17 H17 0.9300 .
C19 H19 0.9300 .
C3 H3 0.9300 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 S1 O1 108.24(11) . .
O3 S1 O1 103.55(12) . .
O3 S1 O2 119.14(13) . .
C28 S1 O1 103.45(10) . .
C28 S1 O2 108.22(12) . .
C28 S1 O3 112.90(12) . .
C8 O1 S1 119.03(15) . .
C9 N1 C1 117.8(2) . .
C38 N2 C33 114.3(2) . .
C39 N2 C33 116.4(2) . .
C39 N2 C38 111.2(2) . .
C37 C28 S1 122.74(17) . .
C29 C28 S1 114.83(17) . .
C29 C28 C37 122.3(2) . .
C12 C25 C26 119.3(2) . .
C24 C25 C26 117.7(2) . .
C24 C25 C12 123.0(2) . .
C27 C26 C25 120.1(2) . .
C15 C26 C25 120.6(3) . .
C15 C26 C27 119.3(2) . .
C32 C33 N2 118.3(2) . .
C34 C33 N2 122.9(2) . .
C34 C33 C32 118.8(2) . .
C9 C8 O1 118.2(2) . .
C7 C8 O1 119.3(2) . .
C7 C8 C9 122.3(2) . .
C37 C32 C33 119.8(2) . .
C31 C32 C33 121.4(2) . .
C31 C32 C37 118.8(2) . .
C32 C37 C28 116.99(19) . .
C36 C37 C28 123.9(2) . .
C36 C37 C32 119.2(2) . .
C23 C22 C27 118.2(2) . .
C21 C22 C27 119.4(3) . .
C21 C22 C23 122.4(3) . .
H36 C36 C37 120.17(15) . .
C35 C36 C37 119.7(2) . .
C35 C36 H36 120.17(15) . .
H29 C29 C28 120.09(14) . .
C30 C29 C28 119.8(2) . .
C30 C29 H29 120.09(13) . .
C13 C12 C25 118.3(3) . .
C11 C12 C25 121.2(2) . .
C11 C12 C13 120.5(3) . .
H24 C24 C25 119.04(15) . .
C23 C24 C25 121.9(2) . .
C23 C24 H24 119.04(15) . .
H34 C34 C33 119.44(15) . .
C35 C34 C33 121.1(2) . .
C35 C34 H34 119.44(14) . .
C22 C27 C26 120.6(2) . .
C18 C27 C26 120.0(2) . .
C18 C27 C22 119.4(3) . .
H30 C30 C29 120.18(13) . .
C31 C30 C29 119.6(2) . .
C31 C30 H30 120.18(14) . .
C10 C1 N1 115.4(2) . .
C2 C1 N1 122.1(3) . .
C2 C1 C10 122.5(3) . .
C30 C31 C32 122.4(2) . .
H31 C31 C32 118.82(14) . .
H31 C31 C30 118.82(14) . .
C5 C4 C9 119.4(3) . .
C3 C4 C9 116.5(3) . .
C3 C4 C5 124.0(3) . .
C8 C9 N1 119.1(2) . .
C4 C9 N1 123.4(2) . .
C4 C9 C8 117.6(2) . .
H10 C10 C1 116.40(15) . .
C11 C10 C1 127.2(3) . .
C11 C10 H10 116.40(17) . .
H7 C7 C8 120.24(17) . .
C6 C7 C8 119.5(3) . .
C6 C7 H7 120.24(17) . .
H6 C6 C7 119.76(17) . .
C5 C6 C7 120.5(3) . .
C5 C6 H6 119.76(17) . .
C14 C15 C26 118.8(3) . .
C16 C15 C26 119.4(3) . .
C16 C15 C14 121.9(3) . .
C17 C18 C27 118.9(3) . .
C19 C18 C27 118.8(3) . .
C19 C18 C17 122.3(3) . .
C24 C23 C22 121.5(2) . .
H23 C23 C22 119.23(16) . .
H23 C23 C24 119.23(15) . .
H21 C21 C22 119.96(18) . .
C20 C21 C22 120.1(3) . .
C20 C21 H21 120.0(2) . .
H13 C13 C12 118.71(17) . .
C14 C13 C12 122.6(3) . .
C14 C13 H13 118.71(18) . .
C34 C35 C36 121.4(2) . .
H35 C35 C36 119.28(15) . .
H35 C35 C34 119.28(14) . .
C13 C14 C15 120.5(3) . .
H14 C14 C15 119.77(16) . .
H14 C14 C13 119.77(18) . .
C10 C11 C12 126.8(3) . .
H11 C11 C12 116.58(15) . .
H11 C11 C10 116.58(18) . .
H2 C2 C1 119.97(18) . .
C3 C2 C1 120.1(3) . .
C3 C2 H2 119.97(19) . .
H20 C20 C21 119.4(2) . .
C19 C20 C21 121.2(3) . .
C19 C20 H20 119.41(19) . .
H38a C38 N2 109.5 . .
H38b C38 N2 109.5 . .
H38b C38 H38a 109.5 . .
H38c C38 N2 109.5 . .
H38c C38 H38a 109.5 . .
H38c C38 H38b 109.5 . .
C6 C5 C4 120.7(3) . .
H5 C5 C4 119.65(18) . .
H5 C5 C6 119.65(17) . .
H16 C16 C15 119.52(19) . .
C17 C16 C15 121.0(3) . .
C17 C16 H16 119.52(18) . .
H39a C39 N2 109.5 . .
H39b C39 N2 109.5 . .
H39b C39 H39a 109.5 . .
H39c C39 N2 109.5 . .
H39c C39 H39a 109.5 . .
H39c C39 H39b 109.5 . .
C16 C17 C18 121.4(3) . .
H17 C17 C18 119.30(18) . .
H17 C17 C16 119.30(18) . .
C20 C19 C18 121.1(3) . .
H19 C19 C18 119.45(19) . .
H19 C19 C20 119.45(19) . .
C2 C3 C4 120.0(3) . .
H3 C3 C4 120.01(17) . .
H3 C3 C2 120.01(19) . .

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.331
_oxdiff_exptl_absorpt_empirical_full_min 0.248
####################################################################### 
# 
# 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_RDS_11M_Rt_Mo
_database_code_depnum_ccdc_archive 'CCDC 2325797'
loop_
_audit_author_name
_audit_author_address
'Pradeep Parameswaran'
;Indian Institute of Technology Mandi
India
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
# start validation Reply From
_vrf_PLAT934_RDS_11M_Rt_Mo       
;
PROBLEM: Number of (Iobs-Icalc)/Sigma (W) > 10 Outliers.. Check 
RESPONSE: Consequence of bad crystal quality.   
;
# end Validation Reply Form
_audit_creation_date             2021-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H15 N O'
_chemical_formula_sum            'C21 H15 N O'
_chemical_formula_weight         297.359
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'c h n o Co'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           ' P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-y,z

_symmetry_Int_Tables_number      29
_cell_length_a                   15.9480(6)
_cell_length_b                   6.6074(3)
_cell_length_c                   14.6479(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1543.52(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4880
_cell_measurement_theta_min      2.7740
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orthorhombic
_exptl_crystal_F_000             624.268
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.093
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.9886
_diffrn_reflns_Laue_measured_fraction_max 0.8884
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3419
_diffrn_reflns_point_group_measured_fraction_full 0.7362
_diffrn_reflns_point_group_measured_fraction_max 0.6452
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.55
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9886
_diffrn_measured_fraction_theta_max 0.8884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00 -24.00   1.00   19.20    --   26.84 -57.00-120.00   26
  2  ω    -11.00  65.00   1.00   19.20    --   26.84 -57.00-120.00   76
  3  ω      4.00  58.00   1.00   19.20    --   26.84 -57.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0834363000
_diffrn_orient_matrix_UB_12      -0.0278993000
_diffrn_orient_matrix_UB_13      -0.0003231000
_diffrn_orient_matrix_UB_21      0.0598607000
_diffrn_orient_matrix_UB_22      -0.0308976000
_diffrn_orient_matrix_UB_23      0.0220339000
_diffrn_orient_matrix_UB_31      -0.0310789000
_diffrn_orient_matrix_UB_32      0.0156084000
_diffrn_orient_matrix_UB_33      0.0431694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.382
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              13
_reflns_limit_l_min              -18
_reflns_number_gt                2023
_reflns_number_total             2471
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.1386
_refine_diff_density_min         -0.1544
_refine_diff_density_rms         0.0387
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_d_res_high            0.7499
_refine_ls_d_res_low             7.9740
_refine_ls_goodness_of_fit_ref   1.0901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2471
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.0901
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.6229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1198
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C11(H11), C3(H3), C15(H15), C13(H13), C14(H14), C7(H7),
 C20(H20), C5(H5), C6(H6), C19(H19), C17(H17), C18(H18)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
O1 O 0.85447(17) 0.6397(4) 0.74667(18) 0.0685(8) Uani 1.000000 .
H1 H 0.822(2) 0.720(3) 0.7229(19) 0.1028(12) Uiso 1.000000 GR
N1 N 0.75386(15) 0.6143(4) 0.60162(18) 0.0418(6) Uani 1.000000 .
C12 C 0.53275(18) 0.9749(5) 0.4431(2) 0.0400(7) Uani 1.000000 .
C9 C 0.80534(18) 0.4539(5) 0.6176(2) 0.0395(7) Uani 1.000000 .
C4 C 0.80897(18) 0.2795(5) 0.5625(2) 0.0399(7) Uani 1.000000 .
C8 C 0.8574(2) 0.4659(5) 0.6961(2) 0.0491(8) Uani 1.000000 .
C2 C 0.70805(18) 0.4440(5) 0.4664(2) 0.0431(7) Uani 1.000000 .
H2 H 0.67545(18) 0.4460(5) 0.4137(2) 0.0517(9) Uiso 1.000000 R
C1 C 0.70487(18) 0.6096(5) 0.5280(2) 0.0405(7) Uani 1.000000 .
C10 C 0.6472(2) 0.7795(5) 0.5178(2) 0.0500(9) Uani 1.000000 .
H10 H 0.6497(2) 0.8794(5) 0.5625(2) 0.0600(10) Uiso 1.000000 R
C11 C 0.59198(18) 0.8066(5) 0.4522(2) 0.0433(7) Uani 1.000000 .
H11 H 0.59040(18) 0.7084(5) 0.4067(2) 0.0519(9) Uiso 1.000000 R
C3 C 0.7583(2) 0.2824(5) 0.4837(2) 0.0465(8) Uani 1.000000 .
H3 H 0.7594(2) 0.1736(5) 0.4434(2) 0.0558(10) Uiso 1.000000 R
C15 C 0.4209(2) 1.3028(5) 0.4277(3) 0.0573(10) Uani 1.000000 .
H15 H 0.3849(2) 1.4129(5) 0.4223(3) 0.0688(12) Uiso 1.000000 R
C13 C 0.5387(2) 1.1440(5) 0.4975(3) 0.0496(8) Uani 1.000000 .
H13 H 0.5812(2) 1.1496(5) 0.5410(3) 0.0595(10) Uiso 1.000000 R
C21 C 0.46563(18) 0.9656(5) 0.3777(2) 0.0423(8) Uani 1.000000 .
C14 C 0.4832(2) 1.3087(5) 0.4902(3) 0.0572(10) Uani 1.000000 .
H14 H 0.4894(2) 1.4207(5) 0.5280(3) 0.0686(12) Uiso 1.000000 R
C7 C 0.9083(2) 0.3101(6) 0.7194(3) 0.0599(10) Uani 1.000000 .
H7 H 0.9418(2) 0.3188(6) 0.7712(3) 0.0719(12) Uiso 1.000000 R
C16 C 0.4092(2) 1.1337(5) 0.3703(2) 0.0508(9) Uani 1.000000 .
C20 C 0.4500(2) 0.7959(6) 0.3208(2) 0.0512(9) Uani 1.000000 .
H20 H 0.4855(2) 0.6845(6) 0.3240(2) 0.0615(10) Uiso 1.000000 R
C5 C 0.8625(2) 0.1189(5) 0.5888(3) 0.0536(9) Uani 1.000000 .
H5 H 0.8648(2) 0.0016(5) 0.5539(3) 0.0643(11) Uiso 1.000000 R
C6 C 0.9103(2) 0.1358(6) 0.6651(3) 0.0635(10) Uani 1.000000 .
H6 H 0.9452(2) 0.0292(6) 0.6816(3) 0.0762(12) Uiso 1.000000 R
C19 C 0.3842(2) 0.7927(7) 0.2615(3) 0.0637(10) Uani 1.000000 .
H19 H 0.3757(2) 0.6799(7) 0.2247(3) 0.0765(13) Uiso 1.000000 R
C17 C 0.3423(2) 1.1230(7) 0.3076(3) 0.0676(12) Uani 1.000000 .
H17 H 0.3063(2) 1.2329(7) 0.3019(3) 0.0811(14) Uiso 1.000000 R
C18 C 0.3293(3) 0.9573(7) 0.2555(3) 0.0734(12) Uani 1.000000 .
H18 H 0.2839(3) 0.9525(7) 0.2158(3) 0.0881(14) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C8 1.367(4) . ?
N1 C9 1.361(4) . ?
N1 C1 1.332(4) . ?
C12 C11 1.465(4) . ?
C12 C13 1.376(5) . ?
C12 C21 1.438(4) . ?
C9 C4 1.408(4) . ?
C9 C8 1.420(4) . ?
C4 C3 1.409(5) . ?
C4 C5 1.415(4) . ?
C8 C7 1.355(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.420(4) . ?
C2 C3 1.359(4) . ?
C1 C10 1.459(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.316(4) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.352(5) . ?
C15 C16 1.410(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(4) . ?
C21 C16 1.434(4) . ?
C21 C20 1.419(5) . ?
C14 H14 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.399(5) . ?
C16 C17 1.410(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.363(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(5) . ?
C6 H6 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.399(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.351(6) . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 H1 109.5 . . ?
C1 N1 C9 118.3(3) . . ?
C13 C12 C11 121.3(3) . . ?
C21 C12 C11 120.5(3) . . ?
C21 C12 C13 118.2(3) . . ?
C4 C9 N1 124.3(3) . . ?
C8 C9 N1 116.6(3) . . ?
C8 C9 C4 119.1(3) . . ?
C3 C4 C9 115.8(3) . . ?
C5 C4 C9 118.8(3) . . ?
C5 C4 C3 125.4(3) . . ?
C9 C8 O1 117.8(3) . . ?
C7 C8 O1 121.5(3) . . ?
C7 C8 C9 120.8(3) . . ?
C1 C2 H2 119.73(17) . . ?
C3 C2 H2 119.7(2) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C1 N1 120.8(3) . . ?
C10 C1 N1 115.7(3) . . ?
C10 C1 C2 123.4(3) . . ?
H10 C10 C1 116.54(19) . . ?
C11 C10 C1 126.9(3) . . ?
C11 C10 H10 116.5(2) . . ?
C10 C11 C12 126.9(3) . . ?
H11 C11 C12 116.55(18) . . ?
H11 C11 C10 116.5(2) . . ?
C2 C3 C4 120.1(3) . . ?
H3 C3 C4 119.94(19) . . ?
H3 C3 C2 119.9(2) . . ?
C14 C15 H15 119.2(2) . . ?
C16 C15 H15 119.2(2) . . ?
C16 C15 C14 121.6(3) . . ?
H13 C13 C12 118.64(19) . . ?
C14 C13 C12 122.7(3) . . ?
C14 C13 H13 118.6(2) . . ?
C16 C21 C12 118.9(3) . . ?
C20 C21 C12 123.8(3) . . ?
C20 C21 C16 117.3(3) . . ?
C13 C14 C15 119.5(3) . . ?
H14 C14 C15 120.3(2) . . ?
H14 C14 C13 120.3(2) . . ?
H7 C7 C8 120.1(2) . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.1(2) . . ?
C21 C16 C15 119.1(3) . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 C21 119.0(4) . . ?
H20 C20 C21 119.28(18) . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3(3) . . ?
H5 C5 C4 120.0(2) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0(2) . . ?
C5 C6 C7 121.5(3) . . ?
H6 C6 C7 119.2(2) . . ?
H6 C6 C5 119.2(2) . . ?
H19 C19 C20 119.7(3) . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.7(3) . . ?
H17 C17 C16 119.1(2) . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1(2) . . ?
C17 C18 C19 119.9(4) . . ?
H18 C18 C19 120.1(3) . . ?
H18 C18 C17 120.1(2) . . ?

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
O1 C8 C9 N1 -2.8(4) . . . . ?
O1 C8 C9 C4 178.0(3) . . . . ?
O1 C8 C7 C6 -179.1(4) . . . . ?
N1 C9 C4 C3 3.6(4) . . . . ?
N1 C9 C4 C5 -177.1(3) . . . . ?
N1 C9 C8 C7 177.5(3) . . . . ?
N1 C1 C2 C3 3.1(4) . . . . ?
N1 C1 C10 C11 -178.7(3) . . . . ?
C12 C11 C10 C1 178.5(3) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C12 C21 C16 C15 -0.3(3) . . . . ?
C12 C21 C16 C17 -178.7(3) . . . . ?
C12 C21 C20 C19 178.3(3) . . . . ?
C9 C4 C3 C2 -2.1(3) . . . . ?
C9 C4 C5 C6 -1.2(4) . . . . ?
C9 C8 C7 C6 0.6(4) . . . . ?
C4 C3 C2 C1 -1.0(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C8 C7 C6 C5 0.3(4) . . . . ?
C2 C1 C10 C11 -0.9(4) . . . . ?
C15 C16 C21 C20 178.1(3) . . . . ?
C15 C16 C17 C18 -177.2(4) . . . . ?
C21 C16 C17 C18 1.2(4) . . . . ?
C21 C20 C19 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 -1.6(5) . . . . ?
C20 C19 C18 C17 1.3(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 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.909
####################################################################### 
# 
# 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_SY_Pyrene_Rt_Cu
_database_code_depnum_ccdc_archive 'CCDC 2325798'
loop_
_audit_author_name
_audit_author_address
'Pradeep Parameswaran'
;Indian Institute of Technology Mandi
India
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
_audit_creation_date             2021-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H17 N O'
_chemical_formula_sum            'C27 H17 N O'
_chemical_formula_weight         371.442
_chemical_oxdiff_formula         'C108  H68  N4  O4  '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.5838(15)
_cell_length_b                   6.6875(6)
_cell_length_c                   18.8389(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.494(11)
_cell_angle_gamma                90
_cell_volume                     1872.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.3570
_cell_measurement_theta_min      4.9090
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             778.300
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -4 0 0.1003
3 0 10 0.1075
10 0 -7 0.0738
0 -4 -3 0.1009
-6 0 -7 0.0993
-1 4 3 0.0850
6 -1 7 0.0900
-6 -1 11 0.0493
3 -2 8 0.0682
6 -3 -8 0.0732
10 -1 -5 0.0608
6 2 -10 0.0691
3 -1 -12 0.0735
-8 0 9 0.0445
7 1 -11 0.0575

_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0051 -4.0029 0.0008 -0.1247 -0.5598 -0.7303
2.9967 -0.0069 10.0070 -0.2159 -0.7126 0.6612
9.9954 -0.0041 -6.9964 0.9990 -0.2182 0.1177
-0.0052 -4.0022 -3.0000 0.0732 -0.4587 -0.8375
-5.9954 0.0077 -7.0076 -0.1221 0.7299 -0.6500
-0.9942 4.0030 2.9993 -0.1433 0.5179 0.7895
5.9940 -1.0087 7.0080 0.1085 -0.8847 0.4794
-5.9997 -1.0017 11.0016 -0.9028 -0.3875 0.1106
2.9941 -2.0078 8.0068 -0.1580 -0.9151 0.2166
5.9935 -3.0034 -7.9986 0.7203 -0.3920 -0.6377
9.9936 -1.0059 -4.9951 0.9001 -0.4800 0.0505
6.0010 2.0021 -10.0014 0.8739 0.4888 0.1117
2.9988 -0.9974 -12.0034 0.7079 0.3092 -0.6474
-7.9969 0.0016 8.9988 -0.9441 -0.0072 0.0818
6.9992 1.0010 -11.0009 0.9729 0.3282 -0.0626

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.9859
_diffrn_reflns_Laue_measured_fraction_max 0.9859
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5854
_diffrn_reflns_point_group_measured_fraction_full 0.9859
_diffrn_reflns_point_group_measured_fraction_max 0.9859
_diffrn_reflns_theta_full        66.8890
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_min         4.92
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9859
_diffrn_measured_fraction_theta_max 0.9859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00 118.00   1.00    1.00    --   25.57 178.00  30.00   61
  2  ω    -16.00 108.00   1.00    1.00    --   25.57  77.00   0.00  124
  3  ω     35.00 133.00   1.00    3.50    --   66.78  61.00   0.00   98
  4  ω    103.00 148.00   1.00    3.50    --   66.78 111.00-180.00   45
  5  ω    -13.00  76.00   1.00    3.50    --   66.78 -45.00-150.00   89
  6  ω     75.00 148.00   1.00    3.50    --   66.78 178.00 120.00   73
  7  ω     77.00 147.00   1.00    3.50    --   66.78 178.00 -90.00   70
  8  ω     28.00  99.00   1.00   10.00    --  108.00-104.00-180.00   71
  9  ω    100.00 134.00   1.00   10.00    --  108.00 138.00-150.00   34
 10  ω     98.00 124.00   1.00   10.00    --  108.00 -57.00-165.00   26
 11  ω     45.00  71.00   1.00   10.00    --  108.00 -57.00-165.00   26
 12  ω    109.00 137.00   1.00   10.00    --  108.00 -65.00-120.00   28
 13  ω     95.00 177.00   1.00   10.00    --  108.00 138.00-120.00   82
 14  ω     24.00 110.00   1.00   10.00    --  108.00-104.00-120.00   86
 15  ω     25.00  56.00   1.00   10.00    --  108.00 -11.00 120.00   31
 16  ω     36.00 107.00   1.00   10.00    --  108.00 -65.00-120.00   71
 17  ω     84.00 111.00   1.00   10.00    --  108.00 -11.00 120.00   27
 18  ω    128.00 178.00   1.00   10.00    --  108.00 -11.00 120.00   50
 19  ω     68.00 165.00   1.00   10.00    --  108.00  54.00   0.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0701482000
_diffrn_orient_matrix_UB_12      0.0135281000
_diffrn_orient_matrix_UB_13      -0.0425751000
_diffrn_orient_matrix_UB_21      -0.0591406000
_diffrn_orient_matrix_UB_22      0.1546947000
_diffrn_orient_matrix_UB_23      -0.0533883000
_diffrn_orient_matrix_UB_31      0.0480949000
_diffrn_orient_matrix_UB_32      0.1703778000
_diffrn_orient_matrix_UB_33      0.0517941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -18
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -11
_reflns_number_gt                2325
_reflns_number_total             3275
_reflns_odcompleteness_completeness 98.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.1510
_refine_diff_density_min         -0.1675
_refine_diff_density_rms         0.0393
_refine_ls_d_res_high            0.8382
_refine_ls_d_res_low             8.9838
_refine_ls_goodness_of_fit_ref   1.0493
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.0493
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+0.1382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1357
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C2(H2), C13(H13), C24(H24), C23(H23), C3(H3), C14(H14),
 C21(H21), C19(H19), C20(H20), C17(H17), C5(H5), C16(H16), C6(H6), C7(H7)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
N1 N 0.28075(10) 0.3168(2) 0.40510(9) 0.0591(4) Uani 1.000000 .
O1 O 0.16112(12) 0.3231(3) 0.48040(11) 0.0900(5) Uani 1.000000 .
H1 H 0.1993(16) 0.403(2) 0.4766(17) 0.1350(8) Uiso 1.000000 GR
C25 C 0.53655(11) 0.8347(3) 0.30541(10) 0.0533(4) Uani 1.000000 .
C27 C 0.60973(11) 1.1297(3) 0.26852(11) 0.0563(4) Uani 1.000000 .
C26 C 0.58615(10) 1.0164(3) 0.32386(10) 0.0535(4) Uani 1.000000 .
C12 C 0.51191(12) 0.7291(3) 0.36101(11) 0.0575(4) Uani 1.000000 .
C15 C 0.61214(12) 1.0881(3) 0.39871(11) 0.0601(5) Uani 1.000000 .
C9 C 0.22986(12) 0.1501(3) 0.40130(10) 0.0575(4) Uani 1.000000 .
C22 C 0.58509(11) 1.0594(3) 0.19403(11) 0.0613(5) Uani 1.000000 .
C1 C 0.34274(12) 0.3166(3) 0.36960(10) 0.0577(4) Uani 1.000000 .
C10 C 0.39751(13) 0.4969(3) 0.37912(12) 0.0623(5) Uani 1.000000 .
H10 H 0.38934(13) 0.5894(3) 0.41339(12) 0.0748(6) Uiso 1.000000 R
C11 C 0.45786(12) 0.5456(3) 0.34480(11) 0.0612(5) Uani 1.000000 .
H11 H 0.46617(12) 0.4590(3) 0.30878(11) 0.0734(6) Uiso 1.000000 R
C2 C 0.35464(13) 0.1499(3) 0.32742(11) 0.0630(5) Uani 1.000000 .
H2 H 0.39847(13) 0.1534(3) 0.30311(11) 0.0757(6) Uiso 1.000000 R
C4 C 0.23714(12) -0.0233(3) 0.36041(11) 0.0610(5) Uani 1.000000 .
C18 C 0.65815(12) 1.3115(3) 0.28748(13) 0.0644(5) Uani 1.000000 .
C13 C 0.53915(13) 0.8036(3) 0.43336(11) 0.0655(5) Uani 1.000000 .
H13 H 0.52406(13) 0.7331(3) 0.47045(11) 0.0786(6) Uiso 1.000000 R
C24 C 0.51173(13) 0.7718(3) 0.22903(11) 0.0622(5) Uani 1.000000 .
H24 H 0.47829(13) 0.6553(3) 0.21514(11) 0.0746(6) Uiso 1.000000 R
C23 C 0.53568(13) 0.8773(3) 0.17687(11) 0.0666(5) Uani 1.000000 .
H23 H 0.51943(13) 0.8296(3) 0.12826(11) 0.0799(6) Uiso 1.000000 R
C3 C 0.30233(14) -0.0156(3) 0.32219(12) 0.0659(5) Uani 1.000000 .
H3 H 0.30952(14) -0.1237(3) 0.29343(12) 0.0790(6) Uiso 1.000000 R
C14 C 0.58764(14) 0.9779(3) 0.45188(11) 0.0677(5) Uani 1.000000 .
H14 H 0.60426(14) 1.0225(3) 0.50089(11) 0.0812(6) Uiso 1.000000 R
C8 C 0.16731(14) 0.1536(3) 0.44260(12) 0.0685(5) Uani 1.000000 .
C21 C 0.61016(14) 1.1709(4) 0.14082(13) 0.0733(6) Uani 1.000000 .
H21 H 0.59530(14) 1.1252(4) 0.09200(13) 0.0879(7) Uiso 1.000000 R
C19 C 0.67980(14) 1.4185(4) 0.23185(15) 0.0763(6) Uani 1.000000 .
H19 H 0.71030(14) 1.5394(4) 0.24354(15) 0.0915(7) Uiso 1.000000 R
C20 C 0.65692(15) 1.3488(4) 0.15997(15) 0.0803(7) Uani 1.000000 .
H20 H 0.67297(15) 1.4216(4) 0.12387(15) 0.0963(8) Uiso 1.000000 R
C17 C 0.68307(14) 1.3771(3) 0.36325(14) 0.0745(6) Uani 1.000000 .
H17 H 0.71498(14) 1.4958(3) 0.37632(14) 0.0894(7) Uiso 1.000000 R
C5 C 0.18309(14) -0.1905(3) 0.36336(13) 0.0749(6) Uani 1.000000 .
H5 H 0.18739(14) -0.3064(3) 0.33737(13) 0.0899(7) Uiso 1.000000 R
C16 C 0.66151(14) 1.2714(4) 0.41569(13) 0.0731(6) Uani 1.000000 .
H16 H 0.67905(14) 1.3181(4) 0.46443(13) 0.0878(7) Uiso 1.000000 R
C6 C 0.12447(16) -0.1815(4) 0.40448(15) 0.0832(7) Uani 1.000000 .
H6 H 0.08936(16) -0.2928(4) 0.40625(15) 0.0999(8) Uiso 1.000000 R
C7 C 0.11583(15) -0.0106(4) 0.44377(14) 0.0811(6) Uani 1.000000 .
H7 H 0.07487(15) -0.0082(4) 0.47090(14) 0.0973(8) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.357(2) . ?
N1 C1 1.330(2) . ?
O1 H1 0.8200 . ?
O1 C8 1.358(3) . ?
C25 C26 1.426(3) . ?
C25 C12 1.409(3) . ?
C25 C24 1.436(3) . ?
C27 C26 1.424(3) . ?
C27 C22 1.419(3) . ?
C27 C18 1.419(3) . ?
C26 C15 1.428(3) . ?
C12 C11 1.468(3) . ?
C12 C13 1.392(3) . ?
C15 C14 1.386(3) . ?
C15 C16 1.431(3) . ?
C9 C4 1.415(3) . ?
C9 C8 1.418(3) . ?
C22 C23 1.426(3) . ?
C22 C21 1.396(3) . ?
C1 C10 1.457(3) . ?
C1 C2 1.413(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.332(3) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.360(3) . ?
C4 C3 1.412(3) . ?
C4 C5 1.411(3) . ?
C18 C19 1.391(3) . ?
C18 C17 1.431(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.350(3) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C8 C7 1.364(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(3) . ?
C20 H20 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.337(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(3) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.390(4) . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 118.29(17) . . ?
C8 O1 H1 109.5 . . ?
C12 C25 C26 119.65(17) . . ?
C24 C25 C26 117.21(16) . . ?
C24 C25 C12 123.11(17) . . ?
C22 C27 C26 119.69(17) . . ?
C18 C27 C26 120.43(18) . . ?
C18 C27 C22 119.88(18) . . ?
C27 C26 C25 121.02(17) . . ?
C15 C26 C25 119.93(17) . . ?
C15 C26 C27 119.05(17) . . ?
C11 C12 C25 122.14(17) . . ?
C13 C12 C25 118.53(18) . . ?
C13 C12 C11 119.33(17) . . ?
C14 C15 C26 118.49(18) . . ?
C16 C15 C26 118.81(19) . . ?
C16 C15 C14 122.69(19) . . ?
C4 C9 N1 124.07(17) . . ?
C8 C9 N1 116.40(18) . . ?
C8 C9 C4 119.52(18) . . ?
C23 C22 C27 118.33(17) . . ?
C21 C22 C27 118.8(2) . . ?
C21 C22 C23 122.8(2) . . ?
C10 C1 N1 115.12(18) . . ?
C2 C1 N1 121.43(18) . . ?
C2 C1 C10 123.44(17) . . ?
H10 C10 C1 116.00(11) . . ?
C11 C10 C1 128.0(2) . . ?
C11 C10 H10 116.00(13) . . ?
C10 C11 C12 123.2(2) . . ?
H11 C11 C12 118.38(11) . . ?
H11 C11 C10 118.38(13) . . ?
H2 C2 C1 119.82(11) . . ?
C3 C2 C1 120.36(18) . . ?
C3 C2 H2 119.82(12) . . ?
C3 C4 C9 115.81(18) . . ?
C5 C4 C9 118.78(19) . . ?
C5 C4 C3 125.3(2) . . ?
C19 C18 C27 118.8(2) . . ?
C17 C18 C27 118.55(19) . . ?
C17 C18 C19 122.6(2) . . ?
H13 C13 C12 118.87(12) . . ?
C14 C13 C12 122.27(19) . . ?
C14 C13 H13 118.87(12) . . ?
H24 C24 C25 119.14(11) . . ?
C23 C24 C25 121.72(19) . . ?
C23 C24 H24 119.14(13) . . ?
C24 C23 C22 122.0(2) . . ?
H23 C23 C22 118.99(11) . . ?
H23 C23 C24 118.99(13) . . ?
C4 C3 C2 120.00(19) . . ?
H3 C3 C2 120.00(12) . . ?
H3 C3 C4 120.00(12) . . ?
C13 C14 C15 121.11(19) . . ?
H14 C14 C15 119.44(12) . . ?
H14 C14 C13 119.44(12) . . ?
C9 C8 O1 118.05(18) . . ?
C7 C8 O1 121.9(2) . . ?
C7 C8 C9 120.0(2) . . ?
H21 C21 C22 119.65(14) . . ?
C20 C21 C22 120.7(2) . . ?
C20 C21 H21 119.65(14) . . ?
H19 C19 C18 119.40(14) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.40(14) . . ?
C19 C20 C21 120.6(2) . . ?
H20 C20 C21 119.72(14) . . ?
H20 C20 C19 119.72(14) . . ?
H17 C17 C18 119.27(12) . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.27(14) . . ?
H5 C5 C4 120.11(13) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.11(14) . . ?
C17 C16 C15 121.7(2) . . ?
H16 C16 C15 119.16(13) . . ?
H16 C16 C17 119.16(14) . . ?
H6 C6 C5 119.10(14) . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 H6 119.10(13) . . ?
C6 C7 C8 120.1(2) . . ?
H7 C7 C8 119.95(14) . . ?
H7 C7 C6 119.95(13) . . ?

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
N1 C9 C4 C3 0.1(2) . . . . ?
N1 C9 C4 C5 177.31(19) . . . . ?
N1 C9 C8 O1 2.0(2) . . . . ?
N1 C9 C8 C7 -177.75(19) . . . . ?
N1 C1 C10 C11 -172.91(17) . . . . ?
N1 C1 C2 C3 0.0(2) . . . . ?
O1 C8 C9 C4 -179.12(19) . . . . ?
O1 C8 C7 C6 -179.8(2) . . . . ?
C25 C26 C27 C22 -1.20(19) . . . . ?
C25 C26 C27 C18 179.22(16) . . . . ?
C25 C26 C15 C14 -0.32(19) . . . . ?
C25 C26 C15 C16 -179.69(17) . . . . ?
C25 C12 C11 C10 -145.24(19) . . . . ?
C25 C12 C13 C14 1.2(2) . . . . ?
C25 C24 C23 C22 -1.5(2) . . . . ?
C27 C26 C15 C14 179.07(17) . . . . ?
C27 C26 C15 C16 -0.31(19) . . . . ?
C27 C22 C23 C24 0.3(2) . . . . ?
C27 C22 C21 C20 -1.1(2) . . . . ?
C27 C18 C19 C20 -1.5(2) . . . . ?
C27 C18 C17 C16 -0.2(2) . . . . ?
C26 C15 C14 C13 -0.2(2) . . . . ?
C26 C15 C16 C17 0.5(2) . . . . ?
C12 C11 C10 C1 -177.60(17) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C9 C4 C3 C2 1.4(2) . . . . ?
C9 C4 C5 C6 0.8(2) . . . . ?
C9 C8 C7 C6 -0.0(3) . . . . ?
C22 C21 C20 C19 0.2(2) . . . . ?
C1 C2 C3 C4 -1.5(2) . . . . ?
C2 C3 C4 C5 -175.63(19) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C18 C19 C20 C21 1.1(2) . . . . ?
C8 C7 C6 C5 -0.7(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.870
####################################################################### 
# 
# 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_SY_278_Rt_Cu
_database_code_depnum_ccdc_archive 'CCDC 2325795'
loop_
_audit_author_name
_audit_author_address
'Pradeep Parameswaran'
;Indian Institute of Technology Mandi
India
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
_audit_creation_date             2021-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         'C37 H28 N2 O3 S'
_chemical_formula_sum            'C37 H28 N2 O3 S'
_chemical_formula_weight         580.712
_chemical_oxdiff_formula         'C74  H56  N4  O6  S2  '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.5913(7)
_cell_length_b                   11.8069(7)
_cell_length_c                   12.2854(7)
_cell_angle_alpha                103.279(5)
_cell_angle_beta                 103.085(5)
_cell_angle_gamma                96.474(5)
_cell_volume                     1434.23(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7430
_cell_measurement_theta_min      3.8970
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             610.468
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 7 0.0978
5 -3 3 0.0460
0 7 0 0.0701
-4 -4 6 0.0833
-2 -7 4 0.0777
1 -7 -1 0.1055
5 0 -7 0.0845
-3 7 -2 0.0594
7 -1 -4 0.0761
-6 5 -1 0.0501
5 1 3 0.0588
2 1 -8 0.0832
-4 -6 4 0.0755
-3 6 -5 0.0469
-5 3 -4 0.0262
-6 -2 1 0.0535
-5 -3 -2 0.0503

_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0000 -2.0001 6.9999 0.0279 0.1541 0.9581
5.0000 -2.9998 3.0000 0.8929 0.2598 -0.0421
-0.0000 6.9999 0.0000 -0.4308 0.8128 -0.2488
-4.0000 -4.0001 5.9999 0.1008 -0.1710 0.9475
-2.0000 -7.0000 3.9999 0.4083 -0.5732 0.7331
1.0000 -6.9999 -1.0000 0.4922 -0.8397 0.0883
5.0000 0.0001 -6.9999 0.2067 -0.3204 -0.9658
-3.0000 6.9998 -2.0000 -0.8658 0.4293 -0.1759
7.0000 -0.9998 -3.9999 0.6418 -0.0261 -0.8426
-6.0000 4.9998 -1.0000 -1.0272 0.0922 0.2132
5.0000 1.0001 3.0000 0.6467 0.7243 -0.1843
2.0000 1.0000 -7.9999 -0.2396 -0.4949 -0.8467
-4.0000 -6.0001 3.9999 0.1236 -0.5889 0.8551
-3.0000 5.9998 -5.0000 -0.9547 0.0346 -0.3855
-5.0000 2.9998 -4.0000 -0.9430 -0.3527 -0.0396
-6.0000 -2.0002 0.9999 -0.4961 -0.5349 0.6254
-5.0000 -3.0001 -2.0001 -0.4735 -0.8636 0.3371

_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.9886
_diffrn_reflns_Laue_measured_fraction_max 0.9886
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8716
_diffrn_reflns_point_group_measured_fraction_full 0.9886
_diffrn_reflns_point_group_measured_fraction_max 0.9886
_diffrn_reflns_theta_full        66.8459
_diffrn_reflns_theta_max         66.85
_diffrn_reflns_theta_min         3.91
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9886
_diffrn_measured_fraction_theta_max 0.9886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  58.00   1.00    1.00    --   25.57  70.00 -52.00   72
  2  ω      8.00 109.00   1.00    1.00    --   25.57  77.00  30.00  101
  3  ω     89.00 132.00   1.00    2.00    --   66.78  61.00  60.00   43
  4  ω    108.00 146.00   1.00    2.00    --   66.78 111.00 120.00   38
  5  ω     98.00 178.00   1.00    7.50    --  108.00 138.00  90.00   80
  6  ω     76.00 149.00   1.00    2.00    --   66.78  77.00  90.00   73
  7  ω    116.00 176.00   1.00    7.50    --  108.00 -11.00 120.00   60
  8  ω    115.00 177.00   1.00    7.50    --  108.00 -21.00   0.00   62
  9  ω     99.00 153.00   1.00    7.50    --  108.00 -43.00 120.00   54
 10  ω     87.00 113.00   1.00    7.50    --  108.00-104.00 120.00   26
 11  ω     72.00 143.00   1.00    7.50    --  108.00 -89.00  30.00   71
 12  ω     57.00  97.00   1.00    1.00    --   25.57-178.00 -60.00   40
 13  ω     14.00 114.00   1.00    2.00    --   66.78-111.00 -60.00  100
 14  ω     59.00 136.00   1.00    7.50    --  108.00 -83.00-172.70   77
 15  ω     57.00 105.00   1.00    7.50    --  108.00 -98.00-173.17   48
 16  ω     31.00 146.00   1.00    7.50    --  108.00 -54.00-180.00  115
 17  ω     68.00 128.00   1.00    7.50    --  108.00  43.00  30.00   60
 18  ω     55.00 102.00   1.00    1.00    --   25.57  57.00 150.00   47
 19  ω     41.00  80.00   1.00    2.00    --   66.78  61.00  60.00   39
 20  ω     32.00  72.00   1.00    2.00    --   66.78  77.00  90.00   40
 21  ω     32.00 142.00   1.00    2.00    --   66.78  61.00 150.00  110
 22  ω     57.00 150.00   1.00    2.00    --   66.78 178.00 -30.00   93
 23  ω     34.00 144.00   1.00    2.00    --   66.78  45.00-150.00  110
 24  ω     33.00 143.00   1.00    7.50    --  108.00 -54.00   0.00  110
 25  ω     47.00  73.00   1.00    7.50    --  108.00-104.00 120.00   26
 26  ω     27.00 113.00   1.00    7.50    --  108.00-104.00  30.00   86
 27  ω     31.00  65.00   1.00    7.50    --  108.00 -89.00  30.00   34
 28  ω     31.00  77.00   1.00    7.50    --  108.00 -43.00 120.00   46
 29  ω     32.00 106.00   1.00    7.50    --  108.00 -11.00 120.00   74
 30  ω     23.00 107.00   1.00    7.50    --  108.00 -21.00   0.00   84
 31  ω     27.00  52.00   1.00    7.50    --  108.00 -83.00-172.70   25
 32  ω      9.00  52.00   1.00    1.00    --   25.57  57.00 150.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1115610000
_diffrn_orient_matrix_UB_12      -0.0615406000
_diffrn_orient_matrix_UB_13      0.0501539000
_diffrn_orient_matrix_UB_21      0.0659143000
_diffrn_orient_matrix_UB_22      0.1161139000
_diffrn_orient_matrix_UB_23      0.0928552000
_diffrn_orient_matrix_UB_31      -0.0787682000
_diffrn_orient_matrix_UB_32      -0.0355419000
_diffrn_orient_matrix_UB_33      0.0817032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4152
_reflns_number_total             5036
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.2341
_refine_diff_density_min         -0.3936
_refine_diff_density_rms         0.0509
_refine_ls_d_res_high            0.8385
_refine_ls_d_res_low             11.3164
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.0575
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+0.2048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1172
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C24(H24), C33(H33), C34(H34), C2(H2), C32(H32), C19(H19),
 C7(H7), C14(H14), C3(H3), C23(H23), C5(H5), C27(H27), C21(H21), C22(H22),
 C29(H29), C6(H6), C17(H17), C15(H15), C28(H28), C16(H16)
2.b Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C37(H37a,H37b,H37c)
;
_atom_sites_solution_primary     direct
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S1 S 0.81229(4) 0.20685(4) 0.51998(4) 0.05036(14) Uani 1.000000 .
O1 O 0.69617(12) 0.11361(11) 0.52874(11) 0.0471(3) Uani 1.000000 .
N1 N 0.44145(14) 0.15355(12) 0.47402(12) 0.0395(3) Uani 1.000000 .
O3 O 0.89346(15) 0.26440(15) 0.63352(14) 0.0679(4) Uani 1.000000 .
O2 O 0.86818(15) 0.13892(15) 0.43748(15) 0.0662(4) Uani 1.000000 .
N2 N 0.44222(17) 0.43694(16) 0.15835(16) 0.0569(4) Uani 1.000000 .
C12 C 0.08691(16) 0.20163(16) 0.16758(15) 0.0415(4) Uani 1.000000 .
C25 C 0.11398(16) 0.14317(16) 0.06325(15) 0.0423(4) Uani 1.000000 .
C9 C 0.49810(17) 0.15475(14) 0.58541(14) 0.0401(4) Uani 1.000000 .
C30 C 0.58946(17) 0.37185(16) 0.30821(16) 0.0434(4) Uani 1.000000 .
C11 C 0.13818(17) 0.17421(16) 0.27898(15) 0.0436(4) Uani 1.000000 .
H11 H 0.07716(17) 0.15775(16) 0.31949(15) 0.0523(5) Uiso 1.000000 R
C10 C 0.26275(17) 0.17074(16) 0.32704(15) 0.0424(4) Uani 1.000000 .
H10 H 0.32175(17) 0.17383(16) 0.28164(15) 0.0509(4) Uiso 1.000000 R
C8 C 0.63157(18) 0.14178(15) 0.61794(15) 0.0437(4) Uani 1.000000 .
C35 C 0.64456(16) 0.27926(16) 0.34833(15) 0.0418(4) Uani 1.000000 .
C13 C 0.00912(16) 0.29163(17) 0.16791(16) 0.0444(4) Uani 1.000000 .
C1 C 0.31555(17) 0.16241(15) 0.44589(15) 0.0402(4) Uani 1.000000 .
C31 C 0.50014(17) 0.34461(17) 0.19432(16) 0.0461(4) Uani 1.000000 .
C20 C 0.06625(17) 0.17980(18) -0.04056(16) 0.0475(4) Uani 1.000000 .
C24 C 0.18252(18) 0.04531(17) 0.05398(16) 0.0473(4) Uani 1.000000 .
H24 H 0.21288(18) 0.01879(17) 0.11921(16) 0.0567(5) Uiso 1.000000 R
C4 C 0.4298(2) 0.16898(16) 0.67318(16) 0.0475(4) Uani 1.000000 .
C33 C 0.5338(2) 0.14237(18) 0.16484(17) 0.0516(4) Uani 1.000000 .
H33 H 0.5168(2) 0.06669(18) 0.11536(17) 0.0619(5) Uiso 1.000000 R
C34 C 0.61246(18) 0.16293(16) 0.27404(17) 0.0479(4) Uani 1.000000 .
H34 H 0.64497(18) 0.10112(16) 0.29982(17) 0.0575(5) Uiso 1.000000 R
C18 C -0.03612(18) 0.32771(18) 0.06401(17) 0.0503(4) Uani 1.000000 .
C26 C 0.73103(17) 0.31095(17) 0.46220(16) 0.0454(4) Uani 1.000000 .
C2 C 0.23747(19) 0.17085(18) 0.52677(17) 0.0505(4) Uani 1.000000 .
H2 H 0.14804(19) 0.17267(18) 0.50317(17) 0.0606(5) Uiso 1.000000 R
C32 C 0.47780(19) 0.23194(18) 0.12488(16) 0.0512(4) Uani 1.000000 .
H32 H 0.42439(19) 0.21448(18) 0.04972(16) 0.0614(5) Uiso 1.000000 R
C19 C -0.00554(19) 0.27135(19) -0.03698(17) 0.0539(5) Uani 1.000000 .
H19 H -0.03399(19) 0.29571(19) -0.10388(17) 0.0647(6) Uiso 1.000000 R
C7 C 0.6950(2) 0.14580(19) 0.72899(18) 0.0562(5) Uani 1.000000 .
H7 H 0.7823(2) 0.13554(19) 0.74736(18) 0.0675(6) Uiso 1.000000 R
C14 C -0.02352(19) 0.35328(19) 0.26979(18) 0.0542(5) Uani 1.000000 .
H14 H 0.00394(19) 0.33169(19) 0.33842(18) 0.0651(6) Uiso 1.000000 R
C3 C 0.2953(2) 0.17621(19) 0.63883(17) 0.0545(5) Uani 1.000000 .
H3 H 0.2460(2) 0.18468(19) 0.69306(17) 0.0654(6) Uiso 1.000000 R
C23 C 0.20414(19) -0.00971(19) -0.04847(18) 0.0541(5) Uani 1.000000 .
H23 H 0.24879(19) -0.07337(19) -0.05232(18) 0.0650(5) Uiso 1.000000 R
C5 C 0.4972(2) 0.1753(2) 0.78850(17) 0.0615(5) Uani 1.000000 .
H5 H 0.4527(2) 0.1860(2) 0.84623(17) 0.0738(6) Uiso 1.000000 R
C27 C 0.7614(2) 0.42442(18) 0.53062(17) 0.0554(5) Uani 1.000000 .
H27 H 0.8159(2) 0.44173(18) 0.60536(17) 0.0665(6) Uiso 1.000000 R
C21 C 0.0928(2) 0.1197(2) -0.14549(17) 0.0573(5) Uani 1.000000 .
H21 H 0.0636(2) 0.1436(2) -0.21250(17) 0.0688(6) Uiso 1.000000 R
C22 C 0.1597(2) 0.0285(2) -0.14930(18) 0.0598(5) Uani 1.000000 .
H22 H 0.1765(2) -0.0093(2) -0.21846(18) 0.0717(6) Uiso 1.000000 R
C29 C 0.6279(2) 0.48901(17) 0.37937(19) 0.0544(5) Uani 1.000000 .
H29 H 0.5963(2) 0.55005(17) 0.35152(19) 0.0653(5) Uiso 1.000000 R
C6 C 0.6265(2) 0.1657(2) 0.81527(18) 0.0650(6) Uani 1.000000 .
H6 H 0.6703(2) 0.1723(2) 0.89175(18) 0.0780(7) Uiso 1.000000 R
C17 C -0.1095(2) 0.4221(2) 0.0676(2) 0.0679(6) Uani 1.000000 .
H17 H -0.1390(2) 0.4459(2) 0.0006(2) 0.0815(7) Uiso 1.000000 R
C15 C -0.0935(2) 0.4424(2) 0.2684(2) 0.0661(6) Uani 1.000000 .
H15 H -0.1132(2) 0.4808(2) 0.3359(2) 0.0794(7) Uiso 1.000000 R
C28 C 0.7103(2) 0.51452(18) 0.48772(19) 0.0623(5) Uani 1.000000 .
H28 H 0.7326(2) 0.59209(18) 0.53343(19) 0.0748(6) Uiso 1.000000 R
C36 C 0.3846(3) 0.4135(3) 0.0341(2) 0.0760(7) Uani 1.000000 .
H36a H 0.4472(8) 0.3861(19) -0.0069(2) 0.1140(11) Uiso 1.000000 GR
H36b H 0.3070(13) 0.3540(14) 0.0110(4) 0.1140(11) Uiso 1.000000 GR
H36c H 0.362(2) 0.4847(5) 0.0162(3) 0.1140(11) Uiso 1.000000 GR
C16 C -0.1369(3) 0.4775(3) 0.1662(2) 0.0764(7) Uani 1.000000 .
H16 H -0.1845(3) 0.5390(3) 0.1667(2) 0.0917(8) Uiso 1.000000 R
C37 C 0.3514(2) 0.4848(2) 0.2230(3) 0.0768(7) Uani 1.000000 .
H37a H 0.2671(7) 0.4339(11) 0.1941(13) 0.1152(11) Uiso 1.000000 GR
H37b H 0.3855(11) 0.4899(19) 0.3036(4) 0.1152(11) Uiso 1.000000 GR
H37c H 0.3420(17) 0.5622(8) 0.2136(16) 0.1152(11) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.5954(14) . ?
S1 O3 1.4270(15) . ?
S1 O2 1.4234(16) . ?
S1 C26 1.7657(19) . ?
O1 C8 1.415(2) . ?
N1 C9 1.360(2) . ?
N1 C1 1.322(2) . ?
N2 C31 1.418(2) . ?
N2 C36 1.458(3) . ?
N2 C37 1.462(3) . ?
C12 C25 1.416(2) . ?
C12 C11 1.476(2) . ?
C12 C13 1.416(3) . ?
C25 C20 1.442(2) . ?
C25 C24 1.429(3) . ?
C9 C8 1.415(3) . ?
C9 C4 1.418(3) . ?
C30 C35 1.428(3) . ?
C30 C31 1.443(2) . ?
C30 C29 1.414(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.327(2) . ?
C10 H10 0.9300 . ?
C10 C1 1.471(2) . ?
C8 C7 1.365(3) . ?
C35 C34 1.419(2) . ?
C35 C26 1.428(2) . ?
C13 C18 1.435(3) . ?
C13 C14 1.432(3) . ?
C1 C2 1.423(2) . ?
C31 C32 1.367(3) . ?
C20 C19 1.388(3) . ?
C20 C21 1.426(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.359(3) . ?
C4 C3 1.410(3) . ?
C4 C5 1.416(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.361(3) . ?
C33 C32 1.400(3) . ?
C34 H34 0.9300 . ?
C18 C19 1.392(3) . ?
C18 C17 1.427(3) . ?
C26 C27 1.367(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(3) . ?
C32 H32 0.9300 . ?
C19 H19 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.406(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.354(3) . ?
C3 H3 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.414(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.351(3) . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.362(3) . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.348(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.407(4) . ?
C28 H28 0.9300 . ?
C36 H36a 0.9600 . ?
C36 H36b 0.9600 . ?
C36 H36c 0.9600 . ?
C16 H16 0.9300 . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O1 109.25(9) . . ?
O2 S1 O1 103.37(9) . . ?
O2 S1 O3 119.23(10) . . ?
C26 S1 O1 104.26(8) . . ?
C26 S1 O3 109.02(10) . . ?
C26 S1 O2 110.56(9) . . ?
C8 O1 S1 120.48(11) . . ?
C1 N1 C9 118.13(15) . . ?
C36 N2 C31 115.30(19) . . ?
C37 N2 C31 115.31(17) . . ?
C37 N2 C36 110.5(2) . . ?
C11 C12 C25 122.78(16) . . ?
C13 C12 C25 119.88(16) . . ?
C13 C12 C11 117.33(16) . . ?
C20 C25 C12 119.28(17) . . ?
C24 C25 C12 123.10(16) . . ?
C24 C25 C20 117.56(17) . . ?
C8 C9 N1 119.76(16) . . ?
C4 C9 N1 123.15(16) . . ?
C4 C9 C8 117.08(16) . . ?
C31 C30 C35 119.35(16) . . ?
C29 C30 C35 119.10(17) . . ?
C29 C30 C31 121.50(18) . . ?
H11 C11 C12 116.78(9) . . ?
C10 C11 C12 126.44(16) . . ?
C10 C11 H11 116.78(11) . . ?
H10 C10 C11 117.18(11) . . ?
C1 C10 C11 125.64(17) . . ?
C1 C10 H10 117.18(10) . . ?
C9 C8 O1 117.53(15) . . ?
C7 C8 O1 119.75(17) . . ?
C7 C8 C9 122.49(18) . . ?
C34 C35 C30 119.13(16) . . ?
C26 C35 C30 116.98(16) . . ?
C26 C35 C34 123.88(17) . . ?
C18 C13 C12 119.89(17) . . ?
C14 C13 C12 122.87(17) . . ?
C14 C13 C18 117.20(18) . . ?
C10 C1 N1 115.60(15) . . ?
C2 C1 N1 122.60(16) . . ?
C2 C1 C10 121.69(16) . . ?
C30 C31 N2 118.34(17) . . ?
C32 C31 N2 122.97(18) . . ?
C32 C31 C30 118.67(17) . . ?
C19 C20 C25 119.71(18) . . ?
C21 C20 C25 118.90(19) . . ?
C21 C20 C19 121.38(18) . . ?
H24 C24 C25 119.42(10) . . ?
C23 C24 C25 121.16(19) . . ?
C23 C24 H24 119.42(13) . . ?
C3 C4 C9 116.68(16) . . ?
C5 C4 C9 119.91(19) . . ?
C5 C4 C3 123.41(19) . . ?
C34 C33 H33 119.08(12) . . ?
C32 C33 H33 119.08(11) . . ?
C32 C33 C34 121.84(18) . . ?
C33 C34 C35 119.59(18) . . ?
H34 C34 C35 120.21(11) . . ?
H34 C34 C33 120.21(12) . . ?
C19 C18 C13 119.34(18) . . ?
C17 C18 C13 118.9(2) . . ?
C17 C18 C19 121.71(19) . . ?
C35 C26 S1 121.74(14) . . ?
C27 C26 S1 115.92(15) . . ?
C27 C26 C35 122.25(18) . . ?
H2 C2 C1 120.43(10) . . ?
C3 C2 C1 119.14(18) . . ?
C3 C2 H2 120.43(12) . . ?
C33 C32 C31 121.22(18) . . ?
H32 C32 C31 119.39(12) . . ?
H32 C32 C33 119.39(11) . . ?
C18 C19 C20 121.81(18) . . ?
H19 C19 C20 119.10(11) . . ?
H19 C19 C18 119.10(11) . . ?
H7 C7 C8 120.44(13) . . ?
C6 C7 C8 119.1(2) . . ?
C6 C7 H7 120.44(12) . . ?
H14 C14 C13 119.27(11) . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.27(14) . . ?
C2 C3 C4 120.17(18) . . ?
H3 C3 C4 119.92(11) . . ?
H3 C3 C2 119.92(12) . . ?
H23 C23 C24 119.53(13) . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H23 119.53(13) . . ?
H5 C5 C4 119.82(13) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.82(12) . . ?
H27 C27 C26 120.14(12) . . ?
C28 C27 C26 119.73(19) . . ?
C28 C27 H27 120.14(12) . . ?
H21 C21 C20 119.40(12) . . ?
C22 C21 C20 121.2(2) . . ?
C22 C21 H21 119.40(12) . . ?
C21 C22 C23 120.21(19) . . ?
H22 C22 C23 119.89(13) . . ?
H22 C22 C21 119.89(12) . . ?
H29 C29 C30 119.23(12) . . ?
C28 C29 C30 121.53(19) . . ?
C28 C29 H29 119.23(12) . . ?
C5 C6 C7 120.93(19) . . ?
H6 C6 C7 119.53(12) . . ?
H6 C6 C5 119.53(12) . . ?
H17 C17 C18 119.32(13) . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.32(14) . . ?
H15 C15 C14 119.54(14) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.54(14) . . ?
C29 C28 C27 120.27(19) . . ?
H28 C28 C27 119.86(12) . . ?
H28 C28 C29 119.86(12) . . ?
H36a C36 N2 109.5 . . ?
H36b C36 N2 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 N2 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
C15 C16 C17 120.1(2) . . ?
H16 C16 C17 119.93(14) . . ?
H16 C16 C15 119.93(14) . . ?
H37a C37 N2 109.5 . . ?
H37b C37 N2 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 N2 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 O1 C8 C9 112.55(13) . . . . ?
S1 O1 C8 C7 -72.79(15) . . . . ?
S1 C26 C35 C30 -176.85(14) . . . . ?
S1 C26 C35 C34 2.43(19) . . . . ?
S1 C26 C27 C28 174.57(16) . . . . ?
O1 C8 C9 N1 -7.51(18) . . . . ?
O1 C8 C9 C4 172.70(15) . . . . ?
O1 C8 C7 C6 -175.55(18) . . . . ?
N1 C9 C8 C7 177.99(16) . . . . ?
N1 C9 C4 C3 3.1(2) . . . . ?
N1 C9 C4 C5 -176.84(18) . . . . ?
N1 C1 C10 C11 176.39(16) . . . . ?
N1 C1 C2 C3 3.5(2) . . . . ?
N2 C31 C30 C35 177.28(16) . . . . ?
N2 C31 C30 C29 -5.3(2) . . . . ?
N2 C31 C32 C33 -178.09(18) . . . . ?
C12 C25 C20 C19 -0.13(19) . . . . ?
C12 C25 C20 C21 -179.37(16) . . . . ?
C12 C25 C24 C23 178.69(18) . . . . ?
C12 C11 C10 C1 169.45(17) . . . . ?
C12 C13 C18 C19 1.6(2) . . . . ?
C12 C13 C18 C17 -177.28(19) . . . . ?
C12 C13 C14 C15 177.2(2) . . . . ?
C25 C20 C19 C18 -1.6(2) . . . . ?
C25 C20 C21 C22 1.0(2) . . . . ?
C25 C24 C23 C22 0.2(2) . . . . ?
C9 C8 C7 C6 -1.2(2) . . . . ?
C9 C4 C3 C2 -0.7(2) . . . . ?
C9 C4 C5 C6 -1.2(2) . . . . ?
C30 C35 C34 C33 2.3(2) . . . . ?
C30 C35 C26 C27 -0.4(2) . . . . ?
C30 C31 C32 C33 3.7(2) . . . . ?
C30 C29 C28 C27 1.4(2) . . . . ?
C11 C10 C1 C2 -7.4(2) . . . . ?
C10 C1 C2 C3 -172.49(19) . . . . ?
C8 C7 C6 C5 3.1(2) . . . . ?
C35 C34 C33 C32 -3.2(2) . . . . ?
C35 C26 C27 C28 -2.1(2) . . . . ?
C13 C18 C19 C20 0.9(2) . . . . ?
C13 C18 C17 C16 -0.0(2) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C1 C2 C3 C4 -2.4(2) . . . . ?
C31 C32 C33 C34 0.1(2) . . . . ?
C20 C19 C18 C17 179.8(2) . . . . ?
C20 C21 C22 C23 0.4(2) . . . . ?
C24 C23 C22 C21 -1.1(2) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C18 C17 C16 C15 -0.3(3) . . . . ?
C26 C27 C28 C29 1.6(2) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.823
