# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_Compound_2c
_database_code_depnum_ccdc_archive 'CCDC 2175344'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N2 O4 S4'
_chemical_formula_sum            'C30 H28 N2 O4 S4'
_chemical_formula_weight         608.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H28 N2 O4 S4'
_chemical_oxdiff_usercomment     JCS_86
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5740(6)
_cell_length_b                   9.6486(6)
_cell_length_c                   11.1360(5)
_cell_angle_alpha                68.656(5)
_cell_angle_beta                 89.217(5)
_cell_angle_gamma                64.833(6)
_cell_volume                     765.65(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9503
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7650
_cell_measurement_theta_min      2.0720
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17250
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  35.00   0.50    1.00    --    5.00 -38.00 150.00  238
  2  ω    -95.00  25.00   0.50    1.00    --   -5.80 -38.00 -30.00  240
  3  ω    -95.00  24.00   0.50    1.00    --   -5.80 -57.00  90.00  238
  4  ω    -95.00  25.00   0.50    1.00    --   -5.80 -60.00-120.00  240
  5  ω    -84.00  53.00   0.50    1.00    --    5.00 -19.00 -30.00  274
  6  ω    -36.00  13.00   0.50    1.00    --   -5.80  38.00 -90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ diffractometer equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271160000
_diffrn_orient_matrix_UB_12      0.0694376000
_diffrn_orient_matrix_UB_13      -0.0608156000
_diffrn_orient_matrix_UB_21      -0.0618817000
_diffrn_orient_matrix_UB_22      0.0506889000
_diffrn_orient_matrix_UB_23      0.0279436000
_diffrn_orient_matrix_UB_31      0.0634895000
_diffrn_orient_matrix_UB_32      0.0207762000
_diffrn_orient_matrix_UB_33      0.0182184000
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku FRE+'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3236
_reflns_number_total             3512
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.796
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+0.8541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1287
_refine_special_details          
;
Two small areas of residual electron density remained in the asymmetric 
unit after all atoms had been assigned. These were too small to 
correspond to any realistic solvent molecule (only 8 electrons per unit 
cell). Use of the solvent mask feature in Olex-2 did result in slightly 
better metrics (lower R1 and wR2) but led to fractional values of F000 
hence the mask was not used. No twin laws were detected.
;
_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:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.45196(6) 0.47244(5) 0.08777(4) 0.01759(14) Uani 1 1 d . . . . .
S2 S 0.35722(6) 0.32443(5) -0.08178(4) 0.01931(14) Uani 1 1 d . . . . .
O1 O -0.03919(18) -0.10559(18) 0.17332(15) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.3268(3) 0.4408(2) 0.59330(16) 0.0440(5) Uani 1 1 d . . . . .
N1 N 0.2884(2) 0.29044(19) 0.15927(15) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.3580(2) 0.3529(2) 0.05631(18) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.2908(3) 0.3302(2) 0.27243(18) 0.0205(4) Uani 1 1 d . . . . .
C3 C 0.1708(3) 0.4840(2) 0.26967(19) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.083690 0.561774 0.194690 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1784(3) 0.5241(3) 0.3765(2) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.096322 0.629184 0.374748 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3057(3) 0.4107(3) 0.4858(2) 0.0303(5) Uani 1 1 d . . . . .
C6 C 0.4235(3) 0.2547(3) 0.4896(2) 0.0343(5) Uani 1 1 d . . . . .
H6 H 0.509013 0.175984 0.565338 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4161(3) 0.2142(3) 0.3828(2) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.496144 0.108100 0.385227 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2241(4) 0.6060(3) 0.5860(2) 0.0424(6) Uani 1 1 d . . . . .
H8A H 0.242294 0.685449 0.509520 0.064 Uiso 1 1 calc R U . . .
H8B H 0.259066 0.614435 0.665413 0.064 Uiso 1 1 calc R U . . .
H8C H 0.100239 0.631413 0.577912 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2025(2) 0.1900(2) 0.15912(18) 0.0179(4) Uani 1 1 d . . . . .
C10 C 0.0247(3) 0.2539(2) 0.1587(2) 0.0235(4) Uani 1 1 d . . . . .
H10 H -0.039283 0.363812 0.155216 0.028 Uiso 1 1 calc R U . . .
C11 C -0.0618(2) 0.1588(2) 0.1635(2) 0.0237(4) Uani 1 1 d . . . . .
H11 H -0.184264 0.203451 0.163120 0.028 Uiso 1 1 calc R U . . .
C12 C 0.0324(2) -0.0020(2) 0.16873(18) 0.0190(4) Uani 1 1 d . . . . .
C13 C 0.2121(3) -0.0668(2) 0.1693(2) 0.0220(4) Uani 1 1 d . . . . .
H13 H 0.276487 -0.176739 0.173096 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2969(2) 0.0290(2) 0.1645(2) 0.0216(4) Uani 1 1 d . . . . .
H14 H 0.419345 -0.015162 0.164799 0.026 Uiso 1 1 calc R U . . .
C15 C -0.2209(3) -0.0476(3) 0.1799(3) 0.0351(5) Uani 1 1 d . . . . .
H15A H -0.288549 0.051405 0.100338 0.053 Uiso 1 1 calc R U . . .
H15B H -0.244730 -0.018973 0.256300 0.053 Uiso 1 1 calc R U . . .
H15C H -0.254435 -0.135345 0.187538 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 S1 2.0867(8) 2_665 ?
S1 C1 1.7868(18) . ?
S2 C1 1.6584(18) . ?
O1 C12 1.365(2) . ?
O1 C15 1.425(3) . ?
O2 C5 1.362(3) . ?
O2 C8 1.426(3) . ?
N1 C1 1.348(2) . ?
N1 C2 1.447(2) . ?
N1 C9 1.446(2) . ?
C2 C3 1.390(3) . ?
C2 C7 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 C6 1.396(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.379(3) . ?
C9 C14 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 C13 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 S1 96.28(6) . 2_665 ?
C12 O1 C15 117.53(16) . . ?
C5 O2 C8 117.29(19) . . ?
C1 N1 C2 119.91(15) . . ?
C1 N1 C9 122.28(15) . . ?
C9 N1 C2 117.74(15) . . ?
S2 C1 S1 123.98(11) . . ?
N1 C1 S1 110.90(13) . . ?
N1 C1 S2 125.12(14) . . ?
C3 C2 N1 120.26(17) . . ?
C7 C2 N1 119.32(17) . . ?
C7 C2 C3 120.41(19) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.99(19) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
O2 C5 C4 124.2(2) . . ?
O2 C5 C6 115.9(2) . . ?
C4 C5 C6 120.0(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.5(2) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 118.82(17) . . ?
C10 C9 C14 119.98(17) . . ?
C14 C9 N1 121.15(17) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.57(18) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.51(18) . . ?
C12 C11 H11 120.2 . . ?
O1 C12 C11 124.34(17) . . ?
O1 C12 C13 115.71(17) . . ?
C11 C12 C13 119.95(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.08(17) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.91(17) . . ?
C13 C14 H14 120.0 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 S1 C1 S2 -2.86(12) 2_665 . . . ?
S1 S1 C1 N1 177.29(12) 2_665 . . . ?
O1 C12 C13 C14 179.79(18) . . . . ?
O2 C5 C6 C7 -177.9(2) . . . . ?
N1 C2 C3 C4 -177.31(17) . . . . ?
N1 C2 C7 C6 177.26(19) . . . . ?
N1 C9 C10 C11 -177.61(18) . . . . ?
N1 C9 C14 C13 177.49(18) . . . . ?
C1 N1 C2 C3 78.1(2) . . . . ?
C1 N1 C2 C7 -100.7(2) . . . . ?
C1 N1 C9 C10 -112.3(2) . . . . ?
C1 N1 C9 C14 70.2(2) . . . . ?
C2 N1 C1 S1 2.5(2) . . . . ?
C2 N1 C1 S2 -177.35(14) . . . . ?
C2 N1 C9 C10 64.7(2) . . . . ?
C2 N1 C9 C14 -112.8(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C2 C7 C6 -1.5(3) . . . . ?
C3 C4 C5 O2 177.8(2) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
C5 C6 C7 C2 0.1(4) . . . . ?
C7 C2 C3 C4 1.5(3) . . . . ?
C8 O2 C5 C4 -7.3(4) . . . . ?
C8 O2 C5 C6 172.0(2) . . . . ?
C9 N1 C1 S1 179.44(13) . . . . ?
C9 N1 C1 S2 -0.4(3) . . . . ?
C9 N1 C2 C3 -99.0(2) . . . . ?
C9 N1 C2 C7 82.2(2) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C9 C14 C13 0.0(3) . . . . ?
C10 C11 C12 O1 -179.84(18) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C9 0.1(3) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C15 O1 C12 C11 -3.4(3) . . . . ?
C15 O1 C12 C13 176.75(19) . . . . ?

_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 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.742
####################################################################### 
# 
# 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_Compound_3e
_database_code_depnum_ccdc_archive 'CCDC 2175348'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H36 Co1 N3 O3 S6'
_chemical_formula_sum            'C42 H36 Co N3 O3 S6'
_chemical_formula_weight         882.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H39 N3 O3 CoS6'
_chemical_oxdiff_usercomment     JCS_117
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.9005(7)
_cell_length_b                   13.9005(7)
_cell_length_c                   37.791(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6323.8(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3651
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2130
_cell_measurement_theta_min      2.7340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'brown, opaque blade'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            29688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.741
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  -7.00   0.50   50.00    --   -9.10 -60.00 150.00  144
  2  ω    -43.00  79.00   0.50   50.00    --   -9.10  57.00 120.00  244
  3  ω    -27.00   0.00   0.50   50.00    --   -9.10 -60.00 -30.00   54
  4  ω     55.00  80.00   0.50   50.00    --   -9.10  60.00  30.00   50
  5  ω    -18.00  20.00   0.50   50.00    --   -9.10 -57.00 150.00   76
  6  ω    -98.00  24.00   0.50   50.00    --   -9.10 -60.00 -60.00  244
  7  ω    -98.00  52.00   0.50   50.00    --   -9.10 -19.00 -30.00  300
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173121000
_diffrn_orient_matrix_UB_12      0.0384230000
_diffrn_orient_matrix_UB_13      -0.0046673000
_diffrn_orient_matrix_UB_21      -0.0221796000
_diffrn_orient_matrix_UB_22      -0.0045908000
_diffrn_orient_matrix_UB_23      0.0172274000
_diffrn_orient_matrix_UB_31      0.0517685000
_diffrn_orient_matrix_UB_32      0.0443827000
_diffrn_orient_matrix_UB_33      0.0058395000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2145
_reflns_number_total             3225
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3225
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+21.1956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1671
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.01
Uanis(O1A) = Uanis(O1B)
3. Others
 Sof(O1B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(1)
 Sof(O1A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C3B(H3B), C4B(H4B), C5B(H5B),
 C7B(H7B), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
4.b Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.333333 0.666667 0.74513(2) 0.0310(3) Uani 1 3 d S T P . .
S1 S 0.33163(9) 0.52209(9) 0.77475(3) 0.0403(3) Uani 1 1 d . . . . .
S2 S 0.22187(8) 0.51815(8) 0.71188(3) 0.0393(3) Uani 1 1 d . . . . .
O1A O 0.3867(8) 0.1204(9) 0.76560(19) 0.105(3) Uani 0.642(7) 1 d . . P A 1
O1B O 0.4569(15) 0.2172(16) 0.7758(4) 0.105(3) Uani 0.358(7) 1 d . U P A 2
N1 N 0.2123(3) 0.3334(3) 0.73660(8) 0.0368(7) Uani 1 1 d . . . . .
C1 C 0.2496(3) 0.4424(3) 0.74091(10) 0.0333(8) Uani 1 1 d . . . . .
C2 C 0.2351(3) 0.2699(3) 0.76202(10) 0.0383(9) Uani 1 1 d . . . . .
C3A C 0.1911(9) 0.2532(9) 0.7957(3) 0.055(2) Uani 0.642(7) 1 d . . P A 1
H3A H 0.148389 0.286247 0.802478 0.066 Uiso 0.642(7) 1 calc R U P A 1
C4A C 0.2090(10) 0.1882(9) 0.8195(3) 0.061(3) Uani 0.642(7) 1 d . . P A 1
H4A H 0.176239 0.171109 0.842396 0.073 Uiso 0.642(7) 1 calc R U P A 1
C5A C 0.283(2) 0.147(2) 0.8069(7) 0.058(7) Uani 0.642(7) 1 d . . P A 1
H5A H 0.300914 0.106182 0.823200 0.069 Uiso 0.642(7) 1 calc R U P A 1
C6A C 0.3222(12) 0.1613(9) 0.7775(3) 0.046(3) Uani 0.642(7) 1 d . . P A 1
C7A C 0.3034(9) 0.2244(8) 0.7536(3) 0.042(2) Uani 0.642(7) 1 d . . P A 1
H7A H 0.336987 0.237726 0.730866 0.050 Uiso 0.642(7) 1 calc R U P A 1
C8A C 0.4062(12) 0.0499(12) 0.7901(3) 0.100(4) Uani 0.642(7) 1 d . U P A 1
H8AA H 0.451408 0.023380 0.778383 0.150 Uiso 0.642(7) 1 calc R U P A 1
H8AB H 0.334811 -0.013718 0.797170 0.150 Uiso 0.642(7) 1 calc R U P A 1
H8AC H 0.445264 0.093145 0.811119 0.150 Uiso 0.642(7) 1 calc R U P A 1
C3B C 0.1503(14) 0.1944(16) 0.7846(5) 0.062(5) Uani 0.358(7) 1 d . . P A 2
H3B H 0.078694 0.187285 0.784691 0.074 Uiso 0.358(7) 1 calc R U P A 2
C4B C 0.1756(18) 0.1324(16) 0.8061(5) 0.060(5) Uani 0.358(7) 1 d . . P A 2
H4B H 0.115719 0.082113 0.820670 0.073 Uiso 0.358(7) 1 calc R U P A 2
C5B C 0.261(4) 0.129(4) 0.8103(10) 0.037(6) Uani 0.358(7) 1 d . . P A 2
H5B H 0.272200 0.086702 0.827831 0.044 Uiso 0.358(7) 1 calc R U P A 2
C6B C 0.353(2) 0.2103(17) 0.7807(8) 0.059(6) Uani 0.358(7) 1 d . . P A 2
C7B C 0.3292(17) 0.2759(13) 0.7589(5) 0.049(5) Uani 0.358(7) 1 d . . P A 2
H7B H 0.381764 0.324156 0.741950 0.059 Uiso 0.358(7) 1 calc R U P A 2
C8B C 0.486(2) 0.141(2) 0.7938(7) 0.117(9) Uani 0.358(7) 1 d . . P A 2
H8BA H 0.513360 0.108360 0.776341 0.176 Uiso 0.358(7) 1 calc R U P A 2
H8BB H 0.419470 0.081584 0.805388 0.176 Uiso 0.358(7) 1 calc R U P A 2
H8BC H 0.543303 0.181903 0.811528 0.176 Uiso 0.358(7) 1 calc R U P A 2
C9 C 0.1522(3) 0.2780(3) 0.70477(11) 0.0406(9) Uani 1 1 d . . . . .
C10 C 0.0413(4) 0.1991(4) 0.70696(15) 0.0653(14) Uani 1 1 d . . . . .
H10 H 0.003934 0.181828 0.729097 0.078 Uiso 1 1 calc R U . . .
C11 C -0.0149(5) 0.1453(5) 0.67648(18) 0.0767(17) Uani 1 1 d . . . . .
H11 H -0.091216 0.090010 0.677615 0.092 Uiso 1 1 calc R U . . .
C12 C 0.0392(5) 0.1716(4) 0.64481(16) 0.0714(17) Uani 1 1 d . . . . .
H12 H -0.000465 0.134744 0.624002 0.086 Uiso 1 1 calc R U . . .
C13 C 0.1501(5) 0.2505(4) 0.64230(13) 0.0642(14) Uani 1 1 d . . . . .
H13 H 0.186663 0.268105 0.620027 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2077(4) 0.3041(3) 0.67290(11) 0.0470(10) Uani 1 1 d . . . . .
H14 H 0.284469 0.358027 0.671826 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S1 2.2901(11) 3_565 ?
Co1 S1 2.2901(11) 2_665 ?
Co1 S1 2.2901(11) . ?
Co1 S2 2.2457(11) 3_565 ?
Co1 S2 2.2458(11) . ?
Co1 S2 2.2457(11) 2_665 ?
S1 C1 1.703(4) . ?
S2 C1 1.693(4) . ?
O1A C6A 1.357(15) . ?
O1A C8A 1.468(12) . ?
O1B C6B 1.41(3) . ?
O1B C8B 1.47(2) . ?
N1 C1 1.344(5) . ?
N1 C2 1.443(5) . ?
N1 C9 1.447(5) . ?
C2 C3A 1.380(10) . ?
C2 C7A 1.416(11) . ?
C2 C3B 1.408(16) . ?
C2 C7B 1.27(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.385(14) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.48(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.21(3) . ?
C6A C7A 1.373(17) . ?
C7A H7A 0.9500 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.35(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.22(5) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.65(5) . ?
C6B C7B 1.39(3) . ?
C7B H7B 0.9500 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9 C10 1.377(6) . ?
C9 C14 1.377(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(7) . ?
C14 H14 0.9500 . ?

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
S1 Co1 S1 98.14(4) 2_665 . ?
S1 Co1 S1 98.14(4) 3_565 2_665 ?
S1 Co1 S1 98.14(4) 3_565 . ?
S2 Co1 S1 76.54(4) . . ?
S2 Co1 S1 166.82(4) 3_565 . ?
S2 Co1 S1 76.53(4) 3_565 3_565 ?
S2 Co1 S1 94.58(4) . 3_565 ?
S2 Co1 S1 94.57(4) 3_565 2_665 ?
S2 Co1 S1 76.53(4) 2_665 2_665 ?
S2 Co1 S1 94.57(4) 2_665 . ?
S2 Co1 S1 166.82(4) 2_665 3_565 ?
S2 Co1 S1 166.82(4) . 2_665 ?
S2 Co1 S2 91.74(4) 2_665 . ?
S2 Co1 S2 91.74(4) 3_565 2_665 ?
S2 Co1 S2 91.74(4) 3_565 . ?
C1 S1 Co1 85.04(13) . . ?
C1 S2 Co1 86.67(13) . . ?
C6A O1A C8A 116.8(9) . . ?
C6B O1B C8B 121.8(18) . . ?
C1 N1 C2 122.0(3) . . ?
C1 N1 C9 119.7(3) . . ?
C2 N1 C9 118.2(3) . . ?
S2 C1 S1 111.6(2) . . ?
N1 C1 S1 125.5(3) . . ?
N1 C1 S2 122.9(3) . . ?
C3A C2 N1 120.1(5) . . ?
C3A C2 C7A 118.2(6) . . ?
C7A C2 N1 121.7(5) . . ?
C3B C2 N1 120.1(8) . . ?
C7B C2 N1 115.5(8) . . ?
C7B C2 C3B 123.7(10) . . ?
C2 C3A H3A 120.0 . . ?
C2 C3A C4A 120.0(8) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 122.3 . . ?
C3A C4A C5A 115.4(12) . . ?
C5A C4A H4A 122.3 . . ?
C4A C5A H5A 117.5 . . ?
C6A C5A C4A 125(2) . . ?
C6A C5A H5A 117.5 . . ?
O1A C6A C7A 115.1(10) . . ?
C5A C6A O1A 125.0(15) . . ?
C5A C6A C7A 119.8(16) . . ?
C2 C7A H7A 119.3 . . ?
C6A C7A C2 121.4(9) . . ?
C6A C7A H7A 119.3 . . ?
O1A C8A H8AA 109.5 . . ?
O1A C8A H8AB 109.5 . . ?
O1A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C2 C3B H3B 121.6 . . ?
C4B C3B C2 116.9(15) . . ?
C4B C3B H3B 121.6 . . ?
C3B C4B H4B 114.0 . . ?
C5B C4B C3B 132(3) . . ?
C5B C4B H4B 114.0 . . ?
C4B C5B H5B 125.6 . . ?
C4B C5B C6B 109(3) . . ?
C6B C5B H5B 125.6 . . ?
O1B C6B C5B 124(3) . . ?
C7B C6B O1B 117(2) . . ?
C7B C6B C5B 120(3) . . ?
C2 C7B C6B 118.5(18) . . ?
C2 C7B H7B 120.8 . . ?
C6B C7B H7B 120.8 . . ?
O1B C8B H8BA 109.5 . . ?
O1B C8B H8BB 109.5 . . ?
O1B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C10 C9 N1 119.5(4) . . ?
C10 C9 C14 121.3(4) . . ?
C14 C9 N1 119.2(4) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(5) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(5) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 119.3(5) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?

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
Co1 S1 C1 S2 -2.93(18) . . . . ?
Co1 S1 C1 N1 175.7(3) . . . . ?
Co1 S2 C1 S1 2.98(18) . . . . ?
Co1 S2 C1 N1 -175.7(3) . . . . ?
O1A C6A C7A C2 178.2(9) . . . . ?
O1B C6B C7B C2 178.5(17) . . . . ?
N1 C2 C3A C4A 177.2(8) . . . . ?
N1 C2 C7A C6A -178.1(8) . . . . ?
N1 C2 C3B C4B 175.8(14) . . . . ?
N1 C2 C7B C6B -175.2(15) . . . . ?
N1 C9 C10 C11 -179.0(5) . . . . ?
N1 C9 C14 C13 179.8(4) . . . . ?
C1 N1 C2 C3A 65.9(7) . . . . ?
C1 N1 C2 C7A -113.3(6) . . . . ?
C1 N1 C2 C3B 106.5(12) . . . . ?
C1 N1 C2 C7B -82.8(11) . . . . ?
C1 N1 C9 C10 -112.9(5) . . . . ?
C1 N1 C9 C14 68.1(5) . . . . ?
C2 N1 C1 S1 2.8(5) . . . . ?
C2 N1 C1 S2 -178.8(3) . . . . ?
C2 N1 C9 C10 70.3(5) . . . . ?
C2 N1 C9 C14 -108.7(4) . . . . ?
C2 C3A C4A C5A 4.0(18) . . . . ?
C2 C3B C4B C5B 1(4) . . . . ?
C3A C2 C7A C6A 2.6(13) . . . . ?
C3A C4A C5A C6A -4(3) . . . . ?
C4A C5A C6A O1A -177.5(16) . . . . ?
C4A C5A C6A C7A 3(3) . . . . ?
C5A C6A C7A C2 -3(2) . . . . ?
C7A C2 C3A C4A -3.5(13) . . . . ?
C8A O1A C6A C5A 2(2) . . . . ?
C8A O1A C6A C7A -178.3(11) . . . . ?
C3B C2 C7B C6B -5(3) . . . . ?
C3B C4B C5B C6B -6(5) . . . . ?
C4B C5B C6B O1B -173(2) . . . . ?
C4B C5B C6B C7B 6(4) . . . . ?
C5B C6B C7B C2 -1(3) . . . . ?
C7B C2 C3B C4B 6(3) . . . . ?
C8B O1B C6B C5B 8(4) . . . . ?
C8B O1B C6B C7B -171(2) . . . . ?
C9 N1 C1 S1 -173.9(3) . . . . ?
C9 N1 C1 S2 4.5(5) . . . . ?
C9 N1 C2 C3A -117.3(7) . . . . ?
C9 N1 C2 C7A 63.4(7) . . . . ?
C9 N1 C2 C3B -76.7(12) . . . . ?
C9 N1 C2 C7B 93.9(11) . . . . ?
C9 C10 C11 C12 -0.8(9) . . . . ?
C10 C9 C14 C13 0.8(7) . . . . ?
C10 C11 C12 C13 0.7(9) . . . . ?
C11 C12 C13 C14 0.1(8) . . . . ?
C12 C13 C14 C9 -0.8(7) . . . . ?
C14 C9 C10 C11 0.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.403
_oxdiff_exptl_absorpt_empirical_full_min 0.354
####################################################################### 
# 
# 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_Compound_3b
_database_code_depnum_ccdc_archive 'CCDC 2175346'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H42 Co1 N3 S6'
_chemical_formula_sum            'C45 H42 Co N3 S6'
_chemical_formula_weight         876.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H42 N3 S6 Co'
_chemical_oxdiff_usercomment     JCS_5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   15.6733(3)
_cell_length_b                   15.6733(3)
_cell_length_c                   32.6686(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6950.0(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    22529
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7720
_cell_measurement_theta_min      1.9430
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            63142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         1.625
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  23.00   0.50    6.00    --  -14.40 -57.00 112.00  254
  2  ω    -12.00  13.00   0.50    6.00    --  -14.40  58.00 -78.00   50
  3  ω    -50.00  73.00   0.50    6.00    --  -14.40  60.00 -60.00  246
  4  ω    -50.00  38.00   0.50    6.00    --  -14.40  57.00-105.00  176
  5  ω     40.00  68.00   0.50    6.00    --  -14.40  57.00-120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112094000
_diffrn_orient_matrix_UB_12      -0.0353699000
_diffrn_orient_matrix_UB_13      0.0156797000
_diffrn_orient_matrix_UB_21      -0.0456229000
_diffrn_orient_matrix_UB_22      -0.0018983000
_diffrn_orient_matrix_UB_23      0.0034862000
_diffrn_orient_matrix_UB_31      -0.0228535000
_diffrn_orient_matrix_UB_32      -0.0383482000
_diffrn_orient_matrix_UB_33      -0.0146159000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4541
_reflns_number_total             5336
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+5.6179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          ?
_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:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.666667 0.333333 0.46170(2) 0.03076(13) Uani 1 3 d S T P . .
S1 S 0.53134(4) 0.27236(5) 0.50037(2) 0.04411(16) Uani 1 1 d . . . . .
N1 N 0.39476(14) 0.30310(15) 0.46606(6) 0.0388(4) Uani 1 1 d . . . . .
C1 C 0.48485(16) 0.31311(16) 0.46377(7) 0.0357(5) Uani 1 1 d . . . . .
S2 S 0.56622(4) 0.36991(4) 0.42503(2) 0.03810(15) Uani 1 1 d . . . . .
C2 C 0.33792(17) 0.26729(19) 0.50338(7) 0.0389(5) Uani 1 1 d . . . . .
C3 C 0.35484(19) 0.3315(2) 0.53525(7) 0.0484(6) Uani 1 1 d . . . . .
H3 H 0.404684 0.398753 0.533184 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2978(2) 0.2963(2) 0.57051(7) 0.0522(7) Uani 1 1 d . . . . .
H4 H 0.309391 0.339925 0.592705 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2250(2) 0.1995(2) 0.57371(7) 0.0472(6) Uani 1 1 d . . . . .
C6 C 0.2097(2) 0.1357(2) 0.54141(7) 0.0449(6) Uani 1 1 d . . . . .
H6 H 0.160080 0.068327 0.543501 0.054 Uiso 1 1 calc R U . . .
C7 C 0.26629(18) 0.16949(18) 0.50608(7) 0.0395(5) Uani 1 1 d . . . . .
H7 H 0.255730 0.125702 0.484060 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1611(3) 0.1620(3) 0.61180(8) 0.0636(9) Uani 1 1 d . . . . .
H8A H 0.190164 0.211432 0.633571 0.095 Uiso 1 1 calc R U . . .
H8B H 0.157206 0.100555 0.620879 0.095 Uiso 1 1 calc R U . . .
H8C H 0.094845 0.149896 0.605519 0.095 Uiso 1 1 calc R U . . .
C9 C 0.34880(16) 0.32117(19) 0.43165(7) 0.0390(5) Uani 1 1 d . . . . .
C10 C 0.32266(17) 0.26093(18) 0.39768(7) 0.0422(5) Uani 1 1 d . . . . .
H10 H 0.338698 0.210033 0.396199 0.051 Uiso 1 1 calc R U . . .
C11 C 0.27304(18) 0.27507(19) 0.36583(8) 0.0457(6) Uani 1 1 d . . . . .
H11 H 0.255094 0.233429 0.342493 0.055 Uiso 1 1 calc R U . . .
C12 C 0.24897(18) 0.3489(2) 0.36731(8) 0.0469(6) Uani 1 1 d . . . . .
C13 C 0.2756(2) 0.4082(2) 0.40178(8) 0.0506(6) Uani 1 1 d . . . . .
H13 H 0.259322 0.458920 0.403464 0.061 Uiso 1 1 calc R U . . .
C14 C 0.32577(19) 0.3949(2) 0.43392(8) 0.0466(6) Uani 1 1 d . . . . .
H14 H 0.344009 0.436380 0.457301 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1952(2) 0.3652(3) 0.33276(9) 0.0614(8) Uani 1 1 d . . . . .
H15A H 0.242913 0.416265 0.314430 0.092 Uiso 1 1 calc R U . . .
H15B H 0.150578 0.386237 0.343891 0.092 Uiso 1 1 calc R U . . .
H15C H 0.157032 0.303656 0.317476 0.092 Uiso 1 1 calc R U . . .
Co2 Co 0.000000 0.000000 0.250000 0.03185(17) Uani 1 6 d S T P . .
N2 N 0.2987(2) 0.14935(11) 0.250000 0.0436(7) Uani 1 2 d S T P . .
S3 S 0.12953(4) 0.01478(5) 0.28557(2) 0.04087(16) Uani 1 1 d . . . . .
C16 C 0.1997(2) 0.09987(12) 0.250000 0.0371(7) Uani 1 2 d S T P . .
C17 C 0.35253(17) 0.11386(19) 0.27318(7) 0.0408(5) Uani 1 1 d . . . . .
C18 C 0.34044(19) 0.0225(2) 0.26399(7) 0.0455(6) Uani 1 1 d . . . . .
H18 H 0.296261 -0.016383 0.242923 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3923(2) -0.0120(2) 0.28532(8) 0.0500(6) Uani 1 1 d . . . . .
H19 H 0.384020 -0.074773 0.278729 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4562(2) 0.0429(2) 0.31620(9) 0.0558(7) Uani 1 1 d . . . . .
C21 C 0.4675(2) 0.1348(2) 0.32520(9) 0.0604(8) Uani 1 1 d . . . . .
H21 H 0.511291 0.173522 0.346390 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4160(2) 0.1706(2) 0.30384(8) 0.0500(6) Uani 1 1 d . . . . .
H22 H 0.424132 0.233371 0.310190 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5126(3) 0.0036(3) 0.33940(13) 0.0906(13) Uani 1 1 d . . . . .
H23A H 0.482057 -0.020488 0.366241 0.136 Uiso 1 1 calc R U . . .
H23B H 0.580988 0.056408 0.343070 0.136 Uiso 1 1 calc R U . . .
H23C H 0.511468 -0.050540 0.323941 0.136 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S1 2.2318(7) 2_655 ?
Co1 S1 2.2318(7) 3_665 ?
Co1 S1 2.2319(7) . ?
Co1 S2 2.2682(6) . ?
Co1 S2 2.2681(6) 2_655 ?
Co1 S2 2.2681(6) 3_665 ?
S1 C1 1.684(2) . ?
N1 C1 1.342(3) . ?
N1 C2 1.448(3) . ?
N1 C9 1.438(3) . ?
C1 S2 1.699(2) . ?
C2 C3 1.378(3) . ?
C2 C7 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(4) . ?
C5 C6 1.390(4) . ?
C5 C8 1.519(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.380(3) . ?
C9 C14 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 C13 1.385(4) . ?
C12 C15 1.505(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Co2 S3 2.2484(6) . ?
Co2 S3 2.2485(6) 4 ?
Co2 S3 2.2485(6) 6 ?
Co2 S3 2.2484(6) 5 ?
Co2 S3 2.2484(6) 2 ?
Co2 S3 2.2485(6) 3 ?
N2 C16 1.343(4) . ?
N2 C17 1.437(3) . ?
N2 C17 1.437(3) 6 ?
S3 C16 1.6948(19) . ?
C17 C18 1.380(4) . ?
C17 C22 1.378(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C20 C21 1.393(4) . ?
C20 C23 1.509(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Co1 S1 91.11(3) 2_655 3_665 ?
S1 Co1 S1 91.11(3) 2_655 . ?
S1 Co1 S1 91.11(3) 3_665 . ?
S1 Co1 S2 77.06(2) 2_655 2_655 ?
S1 Co1 S2 77.06(2) . . ?
S1 Co1 S2 164.46(2) 3_665 2_655 ?
S1 Co1 S2 164.46(2) 2_655 . ?
S1 Co1 S2 99.05(2) 2_655 3_665 ?
S1 Co1 S2 99.05(2) . 2_655 ?
S1 Co1 S2 99.05(2) 3_665 . ?
S1 Co1 S2 164.46(2) . 3_665 ?
S1 Co1 S2 77.06(2) 3_665 3_665 ?
S2 Co1 S2 94.68(2) 2_655 . ?
S2 Co1 S2 94.68(2) 3_665 . ?
S2 Co1 S2 94.68(2) 2_655 3_665 ?
C1 S1 Co1 86.24(8) . . ?
C1 N1 C2 119.99(19) . . ?
C1 N1 C9 122.32(19) . . ?
C9 N1 C2 117.59(18) . . ?
S1 C1 S2 111.96(13) . . ?
N1 C1 S1 123.05(17) . . ?
N1 C1 S2 124.97(17) . . ?
C1 S2 Co1 84.73(8) . . ?
C3 C2 N1 119.8(2) . . ?
C7 C2 N1 119.1(2) . . ?
C7 C2 C3 121.1(2) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 C8 120.8(3) . . ?
C6 C5 C8 120.0(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 119.2(2) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 120.0(2) . . ?
C14 C9 N1 119.5(2) . . ?
C14 C9 C10 120.4(2) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C15 121.7(3) . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 C15 120.2(3) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 119.5(2) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S3 Co2 S3 77.13(3) 5 2 ?
S3 Co2 S3 92.32(3) 5 3 ?
S3 Co2 S3 77.12(3) . 6 ?
S3 Co2 S3 95.69(2) . 3 ?
S3 Co2 S3 77.12(3) 3 4 ?
S3 Co2 S3 95.69(2) 5 6 ?
S3 Co2 S3 169.76(3) 2 4 ?
S3 Co2 S3 92.31(3) . 4 ?
S3 Co2 S3 95.69(2) 6 4 ?
S3 Co2 S3 92.32(3) 2 6 ?
S3 Co2 S3 95.69(2) 2 3 ?
S3 Co2 S3 169.76(3) 6 3 ?
S3 Co2 S3 169.76(3) 5 . ?
S3 Co2 S3 95.69(2) 2 . ?
S3 Co2 S3 95.69(2) 5 4 ?
C16 N2 C17 120.57(14) . 6 ?
C16 N2 C17 120.57(14) . . ?
C17 N2 C17 118.9(3) . 6 ?
C16 S3 Co2 85.65(9) . . ?
N2 C16 S3 124.21(9) . 6 ?
N2 C16 S3 124.21(9) . . ?
S3 C16 S3 111.58(19) 6 . ?
C18 C17 N2 119.0(2) . . ?
C22 C17 N2 120.5(2) . . ?
C22 C17 C18 120.5(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 C23 120.3(3) . . ?
C21 C20 C23 121.2(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 119.1(3) . . ?
C17 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Co1 S1 C1 N1 -179.0(2) . . . . ?
Co1 S1 C1 S2 -0.45(11) . . . . ?
S1 C1 S2 Co1 0.45(11) . . . . ?
N1 C1 S2 Co1 179.0(2) . . . . ?
N1 C2 C3 C4 178.4(2) . . . . ?
N1 C2 C7 C6 -178.1(2) . . . . ?
N1 C9 C10 C11 176.0(2) . . . . ?
N1 C9 C14 C13 -175.8(2) . . . . ?
C1 N1 C2 C3 82.5(3) . . . . ?
C1 N1 C2 C7 -98.7(3) . . . . ?
C1 N1 C9 C10 66.0(3) . . . . ?
C1 N1 C9 C14 -118.0(3) . . . . ?
C2 N1 C1 S1 8.1(3) . . . . ?
C2 N1 C1 S2 -170.28(18) . . . . ?
C2 N1 C9 C10 -110.3(2) . . . . ?
C2 N1 C9 C14 65.8(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C2 C7 C6 0.7(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C3 C4 C5 C8 -178.4(2) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C8 C5 C6 C7 178.7(2) . . . . ?
C9 N1 C1 S1 -168.11(19) . . . . ?
C9 N1 C1 S2 13.5(3) . . . . ?
C9 N1 C2 C3 -101.2(3) . . . . ?
C9 N1 C2 C7 77.6(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C10 C11 C12 C15 179.8(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C14 C9 C10 C11 0.0(4) . . . . ?
C15 C12 C13 C14 -179.6(2) . . . . ?
Co2 S3 C16 N2 180.000(0) . . . . ?
Co2 S3 C16 S3 -0.004(0) . . . 6 ?
N2 C17 C18 C19 179.0(2) . . . . ?
N2 C17 C22 C21 -179.2(3) . . . . ?
C16 N2 C17 C18 61.0(2) . . . . ?
C16 N2 C17 C22 -119.6(2) . . . . ?
C17 N2 C16 S3 -161.73(12) 6 . . . ?
C17 N2 C16 S3 18.28(12) 6 . . 6 ?
C17 N2 C16 S3 -161.73(12) . . . 6 ?
C17 N2 C16 S3 18.27(12) . . . . ?
C17 N2 C17 C18 -119.0(2) 6 . . . ?
C17 N2 C17 C22 60.4(2) 6 . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C17 C22 C21 0.1(4) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C18 C19 C20 C23 179.9(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C22 C17 C18 C19 -0.4(4) . . . . ?
C23 C20 C21 C22 179.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 27.7 0.0 ?
2 0.000 0.000 0.500 27.7 0.0 ?
3 0.333 0.667 0.250 339.1 23.6 '0.5 CH2Cl2'
4 0.333 0.667 0.750 113.1 0.0 ?
5 0.667 0.333 0.750 339.1 24.6 '0.5 CH2Cl2'
6 0.667 0.333 0.250 113.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# 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_Compound_2h
_database_code_depnum_ccdc_archive 'CCDC 2175345'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2020-08-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11 N S2'
_chemical_formula_sum            'C17 H11 N S2'
_chemical_formula_weight         293.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H36 N4 S2'
_chemical_oxdiff_usercomment     JCS_121
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5301(2)
_cell_length_b                   15.3915(3)
_cell_length_c                   25.5188(5)
_cell_angle_alpha                72.472(2)
_cell_angle_beta                 81.6840(10)
_cell_angle_gamma                74.729(2)
_cell_volume                     4155.45(15)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    22365
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.9670
_cell_measurement_theta_min      2.0010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.509
_diffrn_reflns_theta_min         1.963
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00   9.00   0.50    5.00    --  -13.40 -60.00 -90.00  186
  2  ω    -17.00  11.00   0.50    5.00    --  -13.40  57.00 -30.00   56
  3  ω     43.00  76.00   0.50    5.00    --  -13.40  57.00 -30.00   66
  4  ω    -81.00 -55.00   0.50    5.00    --  -13.40 -60.00 -30.00   52
  5  ω    -17.00  10.00   0.50    5.00    --  -13.40 -60.00 -30.00   54
  6  ω    -89.00  11.00   0.50    5.00    --  -13.40 -60.00 150.00  200
  7  ω    -88.00 -39.00   0.50    5.00    --  -13.40 -60.00  90.00   98
  8  ω    -38.00 -13.00   0.50    5.00    --  -13.40 -60.00  90.00   50
  9  ω    -80.00   9.00   0.50    5.00    --  -13.40 -60.00-150.00  178
 10  ω    -41.00 -16.00   0.50    5.00    --  -13.40 -60.00 -60.00   50
 11  ω   -103.00   7.00   0.50    5.00    --  -13.40 -57.00  30.00  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0038666000
_diffrn_orient_matrix_UB_12      0.0298744000
_diffrn_orient_matrix_UB_13      0.0157805000
_diffrn_orient_matrix_UB_21      0.0383590000
_diffrn_orient_matrix_UB_22      0.0218128000
_diffrn_orient_matrix_UB_23      -0.0213294000
_diffrn_orient_matrix_UB_31      -0.0509974000
_diffrn_orient_matrix_UB_32      0.0331861000
_diffrn_orient_matrix_UB_33      -0.0122462000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18288
_reflns_number_total             25303
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         25303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+1.3853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47),
  C49(H49), C50(H50), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
 C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C70(H70), C71(H71),
  C72(H72), C73(H73), C74(H74), C77(H77), C78(H78), C80(H80), C81(H81),
 C82(H82), C83(H83), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C95(H95),
  C96(H96), C97(H97), C98(H98), C100(H100), C101(H101)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.04736(4) 0.83679(4) -0.01620(2) 0.01649(10) Uani 1 1 d . . . . .
S2 S 0.30104(4) 0.86217(3) -0.03259(2) 0.01461(10) Uani 1 1 d . . . . .
N1 N 0.17269(13) 0.86269(11) 0.05745(6) 0.0123(3) Uani 1 1 d . . . . .
C1 C 0.07962(16) 0.84399(13) 0.10067(8) 0.0117(3) Uani 1 1 d . . . . .
C2 C -0.02285(17) 0.91388(14) 0.10457(8) 0.0155(4) Uani 1 1 d . . . . .
H2 H -0.030673 0.974031 0.080917 0.019 Uiso 1 1 calc R U . . .
C3 C -0.11353(18) 0.89151(16) 0.14483(9) 0.0210(4) Uani 1 1 d . . . . .
H3 H -0.183381 0.937074 0.148013 0.025 Uiso 1 1 calc R U . . .
C4 C -0.1008(2) 0.80234(17) 0.18009(9) 0.0258(5) Uani 1 1 d . . . . .
H4 H -0.162307 0.788249 0.206753 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0024(2) 0.73385(16) 0.17614(9) 0.0243(5) Uani 1 1 d . . . . .
H5 H 0.010434 0.674046 0.200254 0.029 Uiso 1 1 calc R U . . .
C6 C 0.09387(18) 0.75419(13) 0.13624(8) 0.0166(4) Uani 1 1 d . . . . .
H6 H 0.163712 0.708471 0.133324 0.020 Uiso 1 1 calc R U . . .
C7 C 0.16463(16) 0.85391(13) 0.00657(8) 0.0130(4) Uani 1 1 d . . . . .
C8 C 0.36546(16) 0.87433(13) 0.02161(8) 0.0123(4) Uani 1 1 d . . . . .
C9 C 0.48581(16) 0.87970(12) 0.02379(8) 0.0130(4) Uani 1 1 d . . . . .
C10 C 0.57555(17) 0.87428(13) -0.02003(8) 0.0162(4) Uani 1 1 d . . . . .
H10 H 0.556508 0.868109 -0.052723 0.019 Uiso 1 1 calc R U . . .
C11 C 0.69080(17) 0.87810(14) -0.01440(9) 0.0196(4) Uani 1 1 d . . . . .
H11 H 0.749438 0.873918 -0.043245 0.023 Uiso 1 1 calc R U . . .
C12 C 0.72073(18) 0.88827(14) 0.03449(9) 0.0195(4) Uani 1 1 d . . . . .
H12 H 0.798947 0.890810 0.037831 0.023 Uiso 1 1 calc R U . . .
C13 C 0.63483(18) 0.89449(14) 0.07746(9) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.655325 0.902044 0.109491 0.022 Uiso 1 1 calc R U . . .
C14 C 0.51570(16) 0.88954(13) 0.07357(8) 0.0140(4) Uani 1 1 d . . . . .
C15 C 0.42656(17) 0.89439(14) 0.11827(8) 0.0164(4) Uani 1 1 d . . . . .
H15 H 0.446698 0.902999 0.150056 0.020 Uiso 1 1 calc R U . . .
C16 C 0.31186(17) 0.88669(13) 0.11553(8) 0.0159(4) Uani 1 1 d . . . . .
H16 H 0.254540 0.889343 0.145012 0.019 Uiso 1 1 calc R U . . .
C17 C 0.28377(16) 0.87467(13) 0.06679(8) 0.0126(4) Uani 1 1 d . . . . .
S3 S 0.45644(4) 0.32997(3) 0.08520(2) 0.01651(10) Uani 1 1 d . . . . .
S4 S 0.20347(4) 0.32485(3) 0.07340(2) 0.01324(10) Uani 1 1 d . . . . .
N2 N 0.25682(13) 0.47165(11) 0.08006(6) 0.0120(3) Uani 1 1 d . . . . .
C18 C 0.32087(16) 0.53092(12) 0.09243(8) 0.0127(4) Uani 1 1 d . . . . .
C19 C 0.38144(16) 0.58673(13) 0.05018(8) 0.0145(4) Uani 1 1 d . . . . .
H19 H 0.380337 0.586729 0.013809 0.017 Uiso 1 1 calc R U . . .
C20 C 0.44373(17) 0.64259(13) 0.06318(9) 0.0177(4) Uani 1 1 d . . . . .
H20 H 0.483823 0.680959 0.035273 0.021 Uiso 1 1 calc R U . . .
C21 C 0.44644(17) 0.64145(14) 0.11744(9) 0.0198(4) Uani 1 1 d . . . . .
H21 H 0.488854 0.678706 0.125795 0.024 Uiso 1 1 calc R U . . .
C22 C 0.38606(18) 0.58488(14) 0.15956(9) 0.0202(4) Uani 1 1 d . . . . .
H22 H 0.388150 0.584188 0.195981 0.024 Uiso 1 1 calc R U . . .
C23 C 0.32266(17) 0.52946(14) 0.14689(8) 0.0168(4) Uani 1 1 d . . . . .
H23 H 0.281718 0.491662 0.174742 0.020 Uiso 1 1 calc R U . . .
C24 C 0.31080(16) 0.38162(13) 0.07978(8) 0.0131(4) Uani 1 1 d . . . . .
C25 C 0.13202(16) 0.49716(12) 0.07475(7) 0.0114(3) Uani 1 1 d . . . . .
C26 C 0.05684(16) 0.58715(13) 0.07163(8) 0.0143(4) Uani 1 1 d . . . . .
H26 H 0.088545 0.636633 0.071941 0.017 Uiso 1 1 calc R U . . .
C27 C -0.06381(16) 0.59930(13) 0.06814(8) 0.0143(4) Uani 1 1 d . . . . .
H27 H -0.114133 0.658470 0.065225 0.017 Uiso 1 1 calc R U . . .
C28 C -0.11470(16) 0.52442(13) 0.06881(7) 0.0122(4) Uani 1 1 d . . . . .
C29 C -0.24077(16) 0.53567(13) 0.06810(8) 0.0151(4) Uani 1 1 d . . . . .
H29 H -0.291886 0.594419 0.065659 0.018 Uiso 1 1 calc R U . . .
C30 C -0.28849(17) 0.46169(14) 0.07095(8) 0.0173(4) Uani 1 1 d . . . . .
H30 H -0.371468 0.470238 0.071242 0.021 Uiso 1 1 calc R U . . .
C31 C -0.21207(18) 0.37242(14) 0.07344(8) 0.0188(4) Uani 1 1 d . . . . .
H31 H -0.245130 0.322433 0.075452 0.023 Uiso 1 1 calc R U . . .
C32 C -0.08929(17) 0.35877(13) 0.07292(8) 0.0144(4) Uani 1 1 d . . . . .
H32 H -0.039668 0.299928 0.073996 0.017 Uiso 1 1 calc R U . . .
C33 C -0.03823(16) 0.43380(13) 0.07076(7) 0.0119(4) Uani 1 1 d . . . . .
C34 C 0.08725(16) 0.42439(12) 0.07231(7) 0.0110(3) Uani 1 1 d . . . . .
S5 S 0.16960(4) 0.12464(4) 0.37536(2) 0.01884(11) Uani 1 1 d . . . . .
S6 S 0.43760(4) 0.09676(3) 0.37449(2) 0.01687(10) Uani 1 1 d . . . . .
N3 N 0.31308(14) 0.22369(11) 0.30111(6) 0.0133(3) Uani 1 1 d . . . . .
C35 C 0.21236(16) 0.28722(13) 0.27143(8) 0.0141(4) Uani 1 1 d . . . . .
C36 C 0.17064(18) 0.37465(14) 0.28043(8) 0.0185(4) Uani 1 1 d . . . . .
H36 H 0.206823 0.392066 0.304739 0.022 Uiso 1 1 calc R U . . .
C37 C 0.07256(18) 0.43647(15) 0.25209(9) 0.0222(5) Uani 1 1 d . . . . .
H37 H 0.042085 0.495315 0.257942 0.027 Uiso 1 1 calc R U . . .
C38 C 0.02099(18) 0.41001(15) 0.21539(9) 0.0232(5) Uani 1 1 d . . . . .
H38 H -0.043510 0.451452 0.196306 0.028 Uiso 1 1 calc R U . . .
C39 C 0.06504(17) 0.32207(15) 0.20695(8) 0.0204(4) Uani 1 1 d . . . . .
H39 H 0.029753 0.304698 0.182310 0.024 Uiso 1 1 calc R U . . .
C40 C 0.16142(17) 0.25976(14) 0.23500(8) 0.0177(4) Uani 1 1 d . . . . .
H40 H 0.191231 0.200656 0.229440 0.021 Uiso 1 1 calc R U . . .
C41 C 0.29764(16) 0.15356(13) 0.34709(8) 0.0142(4) Uani 1 1 d . . . . .
C42 C 0.51202(17) 0.17016(13) 0.32281(8) 0.0142(4) Uani 1 1 d . . . . .
C43 C 0.63643(16) 0.16964(13) 0.31626(8) 0.0143(4) Uani 1 1 d . . . . .
C44 C 0.72197(17) 0.10652(14) 0.35290(8) 0.0174(4) Uani 1 1 d . . . . .
H44 H 0.697802 0.061029 0.382619 0.021 Uiso 1 1 calc R U . . .
C45 C 0.83989(17) 0.11213(15) 0.34478(9) 0.0204(4) Uani 1 1 d . . . . .
H45 H 0.895447 0.070271 0.369006 0.024 Uiso 1 1 calc R U . . .
C46 C 0.87799(18) 0.18072(15) 0.30009(9) 0.0213(4) Uani 1 1 d . . . . .
H46 H 0.958056 0.184849 0.295398 0.026 Uiso 1 1 calc R U . . .
C47 C 0.79744(18) 0.24130(14) 0.26354(9) 0.0199(4) Uani 1 1 d . . . . .
H47 H 0.824056 0.285430 0.233743 0.024 Uiso 1 1 calc R U . . .
C48 C 0.67450(17) 0.23821(13) 0.27014(8) 0.0155(4) Uani 1 1 d . . . . .
C49 C 0.58919(18) 0.30074(14) 0.23257(8) 0.0182(4) Uani 1 1 d . . . . .
H49 H 0.615479 0.343849 0.202051 0.022 Uiso 1 1 calc R U . . .
C50 C 0.46991(17) 0.29919(14) 0.24008(8) 0.0169(4) Uani 1 1 d . . . . .
H50 H 0.415329 0.340300 0.215146 0.020 Uiso 1 1 calc R U . . .
C51 C 0.43200(16) 0.23364(13) 0.28662(8) 0.0139(4) Uani 1 1 d . . . . .
S7 S 0.11061(4) 0.10362(3) 0.15970(2) 0.01675(10) Uani 1 1 d . . . . .
S8 S -0.15692(4) 0.12743(3) 0.16265(2) 0.01302(10) Uani 1 1 d . . . . .
N4 N -0.02757(13) -0.00110(11) 0.23379(6) 0.0114(3) Uani 1 1 d . . . . .
C52 C 0.07482(16) -0.06324(13) 0.26293(8) 0.0131(4) Uani 1 1 d . . . . .
C53 C 0.12095(16) -0.03732(14) 0.30150(8) 0.0162(4) Uani 1 1 d . . . . .
H53 H 0.088046 0.020718 0.308158 0.019 Uiso 1 1 calc R U . . .
C54 C 0.21742(17) -0.09929(15) 0.33028(8) 0.0193(4) Uani 1 1 d . . . . .
H54 H 0.248559 -0.083156 0.356746 0.023 Uiso 1 1 calc R U . . .
C55 C 0.26681(17) -0.18482(15) 0.31944(9) 0.0214(5) Uani 1 1 d . . . . .
H55 H 0.331447 -0.225874 0.338593 0.026 Uiso 1 1 calc R U . . .
C56 C 0.22092(19) -0.20989(15) 0.28034(9) 0.0229(5) Uani 1 1 d . . . . .
H56 H 0.255054 -0.267276 0.273014 0.027 Uiso 1 1 calc R U . . .
C57 C 0.12321(17) -0.14867(14) 0.25197(9) 0.0186(4) Uani 1 1 d . . . . .
H57 H 0.091030 -0.165191 0.225975 0.022 Uiso 1 1 calc R U . . .
C58 C -0.01517(16) 0.07154(13) 0.18823(8) 0.0128(4) Uani 1 1 d . . . . .
C59 C -0.14460(16) -0.01477(13) 0.24823(7) 0.0116(4) Uani 1 1 d . . . . .
C60 C -0.17834(17) -0.08907(13) 0.29028(8) 0.0149(4) Uani 1 1 d . . . . .
H60 H -0.121901 -0.132986 0.313285 0.018 Uiso 1 1 calc R U . . .
C61 C -0.29604(17) -0.09510(14) 0.29648(8) 0.0165(4) Uani 1 1 d . . . . .
H61 H -0.319253 -0.143564 0.324364 0.020 Uiso 1 1 calc R U . . .
C62 C -0.38429(16) -0.02922(13) 0.26143(8) 0.0138(4) Uani 1 1 d . . . . .
C63 C -0.50532(17) -0.03674(14) 0.26669(8) 0.0177(4) Uani 1 1 d . . . . .
H63 H -0.529531 -0.084538 0.294752 0.021 Uiso 1 1 calc R U . . .
C64 C -0.58767(17) 0.02512(14) 0.23120(9) 0.0188(4) Uani 1 1 d . . . . .
H64 H -0.666616 0.018563 0.235052 0.023 Uiso 1 1 calc R U . . .
C65 C -0.55274(17) 0.09854(14) 0.18893(8) 0.0181(4) Uani 1 1 d . . . . .
H65 H -0.608898 0.140326 0.164979 0.022 Uiso 1 1 calc R U . . .
C66 C -0.43697(16) 0.10891(13) 0.18282(8) 0.0150(4) Uani 1 1 d . . . . .
H66 H -0.415392 0.158055 0.154896 0.018 Uiso 1 1 calc R U . . .
C67 C -0.34944(16) 0.04575(13) 0.21847(8) 0.0119(4) Uani 1 1 d . . . . .
C68 C -0.22757(16) 0.05064(12) 0.21367(7) 0.0109(3) Uani 1 1 d . . . . .
S9 S -0.66812(5) 0.52777(4) 0.32455(3) 0.02682(13) Uani 1 1 d . . . . .
S10 S -0.54347(5) 0.35282(4) 0.40316(2) 0.02240(12) Uani 1 1 d . . . . .
N5 N -0.42651(14) 0.46480(11) 0.33602(7) 0.0155(3) Uani 1 1 d . . . . .
C69 C -0.39599(17) 0.53964(13) 0.29055(8) 0.0148(4) Uani 1 1 d . . . . .
C70 C -0.32859(18) 0.51715(15) 0.24493(8) 0.0193(4) Uani 1 1 d . . . . .
H70 H -0.303800 0.455130 0.243753 0.023 Uiso 1 1 calc R U . . .
C71 C -0.29861(19) 0.58820(16) 0.20109(9) 0.0229(5) Uani 1 1 d . . . . .
H71 H -0.251814 0.573724 0.170618 0.027 Uiso 1 1 calc R U . . .
C72 C -0.33786(19) 0.68045(16) 0.20238(9) 0.0249(5) Uani 1 1 d . . . . .
H72 H -0.318830 0.728032 0.172531 0.030 Uiso 1 1 calc R U . . .
C73 C -0.4056(2) 0.70206(15) 0.24815(10) 0.0271(5) Uani 1 1 d . . . . .
H73 H -0.432003 0.764239 0.248904 0.032 Uiso 1 1 calc R U . . .
C74 C -0.4341(2) 0.63166(15) 0.29278(9) 0.0231(5) Uani 1 1 d . . . . .
H74 H -0.478242 0.645978 0.323828 0.028 Uiso 1 1 calc R U . . .
C75 C -0.54247(18) 0.45587(14) 0.35043(9) 0.0184(4) Uani 1 1 d . . . . .
C76 C -0.33827(17) 0.39188(13) 0.36568(8) 0.0152(4) Uani 1 1 d . . . . .
C77 C -0.21332(18) 0.38606(14) 0.35973(8) 0.0166(4) Uani 1 1 d . . . . .
H77 H -0.180944 0.432140 0.333828 0.020 Uiso 1 1 calc R U . . .
C78 C -0.14074(18) 0.31034(14) 0.39329(8) 0.0172(4) Uani 1 1 d . . . . .
H78 H -0.058106 0.305788 0.390002 0.021 Uiso 1 1 calc R U . . .
C79 C -0.18805(18) 0.23856(14) 0.43298(8) 0.0177(4) Uani 1 1 d . . . . .
C80 C -0.1112(2) 0.16015(15) 0.46698(9) 0.0239(5) Uani 1 1 d . . . . .
H80 H -0.028934 0.156640 0.464673 0.029 Uiso 1 1 calc R U . . .
C81 C -0.1581(2) 0.08952(15) 0.50325(9) 0.0275(5) Uani 1 1 d . . . . .
H81 H -0.107373 0.038531 0.525421 0.033 Uiso 1 1 calc R U . . .
C82 C -0.2823(2) 0.09378(16) 0.50709(9) 0.0283(5) Uani 1 1 d . . . . .
H82 H -0.312804 0.045050 0.531321 0.034 Uiso 1 1 calc R U . . .
C83 C -0.3591(2) 0.16930(15) 0.47535(9) 0.0234(5) Uani 1 1 d . . . . .
H83 H -0.441082 0.171601 0.478281 0.028 Uiso 1 1 calc R U . . .
C84 C -0.31343(18) 0.24354(14) 0.43822(8) 0.0173(4) Uani 1 1 d . . . . .
C85 C -0.38704(18) 0.32367(14) 0.40400(8) 0.0171(4) Uani 1 1 d . . . . .
S11 S -0.11337(6) 0.64679(4) 0.32467(2) 0.03110(14) Uani 1 1 d . . . . .
S12 S 0.03979(5) 0.47113(4) 0.39060(2) 0.02239(12) Uani 1 1 d . . . . .
N6 N -0.16436(15) 0.54792(12) 0.42969(7) 0.0183(4) Uani 1 1 d . . . . .
C86 C -0.28675(18) 0.60137(14) 0.43250(8) 0.0186(4) Uani 1 1 d . . . . .
C87 C -0.3109(2) 0.69695(15) 0.42607(9) 0.0237(5) Uani 1 1 d . . . . .
H87 H -0.248339 0.727162 0.420496 0.028 Uiso 1 1 calc R U . . .
C88 C -0.4301(2) 0.74694(17) 0.42807(9) 0.0293(5) Uani 1 1 d . . . . .
H88 H -0.447411 0.811110 0.423799 0.035 Uiso 1 1 calc R U . . .
C89 C -0.5233(2) 0.70203(17) 0.43638(9) 0.0297(5) Uani 1 1 d . . . . .
H89 H -0.602855 0.736088 0.437599 0.036 Uiso 1 1 calc R U . . .
C90 C -0.4984(2) 0.60639(17) 0.44290(9) 0.0260(5) Uani 1 1 d . . . . .
H90 H -0.561094 0.576216 0.448740 0.031 Uiso 1 1 calc R U . . .
C91 C -0.3794(2) 0.55555(16) 0.44069(8) 0.0225(4) Uani 1 1 d . . . . .
H91 H -0.362149 0.491465 0.444668 0.027 Uiso 1 1 calc R U . . .
C92 C -0.08947(19) 0.56153(15) 0.38238(9) 0.0214(4) Uani 1 1 d . . . . .
C93 C -0.01155(18) 0.41535(15) 0.45628(8) 0.0189(4) Uani 1 1 d . . . . .
C94 C 0.04352(18) 0.32627(15) 0.49066(9) 0.0199(4) Uani 1 1 d . . . . .
C95 C 0.1492(2) 0.26703(16) 0.47437(10) 0.0262(5) Uani 1 1 d . . . . .
H95 H 0.190436 0.287730 0.440639 0.031 Uiso 1 1 calc R U . . .
C96 C 0.1916(2) 0.17904(18) 0.50794(11) 0.0325(6) Uani 1 1 d . . . . .
H96 H 0.260255 0.139815 0.496414 0.039 Uiso 1 1 calc R U . . .
C97 C 0.1323(2) 0.14800(17) 0.55941(11) 0.0346(6) Uani 1 1 d . . . . .
H97 H 0.162207 0.088368 0.581953 0.042 Uiso 1 1 calc R U . . .
C98 C 0.0308(2) 0.20429(16) 0.57698(10) 0.0288(5) Uani 1 1 d . . . . .
H98 H -0.007047 0.182858 0.611503 0.035 Uiso 1 1 calc R U . . .
C99 C -0.01736(19) 0.29507(15) 0.54304(9) 0.0223(4) Uani 1 1 d . . . . .
C100 C -0.12504(19) 0.35436(15) 0.55934(9) 0.0227(5) Uani 1 1 d . . . . .
H100 H -0.160935 0.335247 0.594615 0.027 Uiso 1 1 calc R U . . .
C101 C -0.17717(19) 0.43815(15) 0.52496(8) 0.0205(4) Uani 1 1 d . . . . .
H101 H -0.248190 0.475435 0.536153 0.025 Uiso 1 1 calc R U . . .
C102 C -0.12029(18) 0.46686(14) 0.47178(8) 0.0179(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.656(2) . ?
S2 C7 1.7501(19) . ?
S2 C8 1.7395(19) . ?
N1 C1 1.442(2) . ?
N1 C7 1.364(2) . ?
N1 C17 1.404(2) . ?
C1 C2 1.387(3) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9300 . ?
C8 C9 1.422(3) . ?
C8 C17 1.380(3) . ?
C9 C10 1.416(3) . ?
C9 C14 1.423(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.415(3) . ?
C14 C15 1.426(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.405(3) . ?
S3 C24 1.6639(18) . ?
S4 C24 1.742(2) . ?
S4 C34 1.7457(17) . ?
N2 C18 1.440(2) . ?
N2 C24 1.363(2) . ?
N2 C25 1.404(2) . ?
C18 C19 1.389(3) . ?
C18 C23 1.386(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9300 . ?
C25 C26 1.413(2) . ?
C25 C34 1.371(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.419(3) . ?
C28 C29 1.420(3) . ?
C28 C33 1.431(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.412(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.412(3) . ?
C33 C34 1.421(2) . ?
S5 C41 1.656(2) . ?
S6 C41 1.7528(19) . ?
S6 C42 1.743(2) . ?
N3 C35 1.445(2) . ?
N3 C41 1.361(2) . ?
N3 C51 1.404(2) . ?
C35 C36 1.381(3) . ?
C35 C40 1.383(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.401(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(3) . ?
C40 H40 0.9300 . ?
C42 C43 1.418(3) . ?
C42 C51 1.374(3) . ?
C43 C44 1.416(3) . ?
C43 C48 1.428(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.367(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.408(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.368(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.415(3) . ?
C48 C49 1.425(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.366(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.407(3) . ?
S7 C58 1.6529(19) . ?
S8 C58 1.7514(18) . ?
S8 C68 1.7404(18) . ?
N4 C52 1.446(2) . ?
N4 C58 1.369(2) . ?
N4 C59 1.400(2) . ?
C52 C53 1.382(3) . ?
C52 C57 1.381(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.383(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.395(3) . ?
C57 H57 0.9300 . ?
C59 C60 1.409(3) . ?
C59 C68 1.381(2) . ?
C60 H60 0.9300 . ?
C60 C61 1.368(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.427(3) . ?
C62 C63 1.414(3) . ?
C62 C67 1.432(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.372(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.408(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.367(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.417(2) . ?
C67 C68 1.413(2) . ?
S9 C75 1.659(2) . ?
S10 C75 1.745(2) . ?
S10 C85 1.742(2) . ?
N5 C69 1.445(2) . ?
N5 C75 1.366(2) . ?
N5 C76 1.406(2) . ?
C69 C70 1.385(3) . ?
C69 C74 1.384(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.385(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.381(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.385(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.384(3) . ?
C74 H74 0.9300 . ?
C76 C77 1.408(3) . ?
C76 C85 1.381(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.373(3) . ?
C78 H78 0.9300 . ?
C78 C79 1.424(3) . ?
C79 C80 1.422(3) . ?
C79 C84 1.416(3) . ?
C80 H80 0.9300 . ?
C80 C81 1.375(3) . ?
C81 H81 0.9300 . ?
C81 C82 1.407(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.374(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.414(3) . ?
C84 C85 1.421(3) . ?
S11 C92 1.652(2) . ?
S12 C92 1.739(2) . ?
S12 C93 1.735(2) . ?
N6 C86 1.438(3) . ?
N6 C92 1.374(3) . ?
N6 C102 1.409(3) . ?
C86 C87 1.386(3) . ?
C86 C91 1.388(3) . ?
C87 H87 0.9300 . ?
C87 C88 1.389(3) . ?
C88 H88 0.9300 . ?
C88 C89 1.384(4) . ?
C89 H89 0.9300 . ?
C89 C90 1.386(3) . ?
C90 H90 0.9300 . ?
C90 C91 1.391(3) . ?
C91 H91 0.9300 . ?
C93 C94 1.425(3) . ?
C93 C102 1.371(3) . ?
C94 C95 1.409(3) . ?
C94 C99 1.425(3) . ?
C95 H95 0.9300 . ?
C95 C96 1.371(3) . ?
C96 H96 0.9300 . ?
C96 C97 1.399(4) . ?
C97 H97 0.9300 . ?
C97 C98 1.367(4) . ?
C98 H98 0.9300 . ?
C98 C99 1.418(3) . ?
C99 C100 1.425(3) . ?
C100 H100 0.9300 . ?
C100 C101 1.363(3) . ?
C101 H101 0.9300 . ?
C101 C102 1.415(3) . ?

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 S2 C7 92.19(9) . . ?
C7 N1 C1 120.35(15) . . ?
C7 N1 C17 115.67(15) . . ?
C17 N1 C1 123.10(15) . . ?
C2 C1 N1 119.94(16) . . ?
C2 C1 C6 121.76(17) . . ?
C6 C1 N1 118.26(16) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.16(18) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.59(19) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.56(19) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 118.92(19) . . ?
C5 C6 H6 120.5 . . ?
S1 C7 S2 123.84(12) . . ?
N1 C7 S1 126.99(14) . . ?
N1 C7 S2 109.17(13) . . ?
C9 C8 S2 128.19(14) . . ?
C17 C8 S2 110.83(14) . . ?
C17 C8 C9 120.93(17) . . ?
C8 C9 C14 116.93(17) . . ?
C10 C9 C8 123.58(18) . . ?
C10 C9 C14 119.48(17) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.20(19) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.61(19) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.25(18) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.85(19) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C15 120.18(17) . . ?
C13 C14 C9 118.60(17) . . ?
C13 C14 C15 121.22(18) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.65(18) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 121.1 . . ?
C15 C16 C17 117.88(17) . . ?
C17 C16 H16 121.1 . . ?
N1 C17 C16 125.60(16) . . ?
C8 C17 N1 112.11(17) . . ?
C8 C17 C16 122.29(17) . . ?
C24 S4 C34 91.92(9) . . ?
C24 N2 C18 121.75(15) . . ?
C24 N2 C25 114.86(16) . . ?
C25 N2 C18 122.87(15) . . ?
C19 C18 N2 119.88(17) . . ?
C23 C18 N2 118.85(17) . . ?
C23 C18 C19 121.25(18) . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.85(19) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.38(19) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.38(19) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.63(19) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 119.50(19) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
S3 C24 S4 123.39(11) . . ?
N2 C24 S3 126.76(15) . . ?
N2 C24 S4 109.86(13) . . ?
N2 C25 C26 125.61(17) . . ?
C34 C25 N2 112.74(15) . . ?
C34 C25 C26 121.64(17) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.03(18) . . ?
C27 C26 H26 121.0 . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.03(17) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 122.16(17) . . ?
C27 C28 C33 119.89(16) . . ?
C29 C28 C33 117.94(17) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.26(17) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.17(18) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.57(19) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.20(18) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 119.82(16) . . ?
C32 C33 C34 123.53(17) . . ?
C34 C33 C28 116.62(17) . . ?
C25 C34 S4 110.56(13) . . ?
C25 C34 C33 121.60(16) . . ?
C33 C34 S4 127.82(15) . . ?
C42 S6 C41 92.28(9) . . ?
C41 N3 C35 121.89(15) . . ?
C41 N3 C51 115.55(15) . . ?
C51 N3 C35 122.44(15) . . ?
C36 C35 N3 118.09(18) . . ?
C36 C35 C40 122.09(18) . . ?
C40 C35 N3 119.82(17) . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.5(2) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.03(19) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.28(19) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 118.71(19) . . ?
C35 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
S5 C41 S6 123.51(11) . . ?
N3 C41 S5 127.42(14) . . ?
N3 C41 S6 109.05(13) . . ?
C43 C42 S6 127.93(15) . . ?
C51 C42 S6 110.42(14) . . ?
C51 C42 C43 121.64(17) . . ?
C42 C43 C48 116.74(17) . . ?
C44 C43 C42 123.69(18) . . ?
C44 C43 C48 119.57(17) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.32(19) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.61(19) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.12(19) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(2) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C43 118.00(18) . . ?
C47 C48 C49 122.21(18) . . ?
C49 C48 C43 119.79(17) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 121.91(18) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 H50 120.9 . . ?
C49 C50 C51 118.11(18) . . ?
C51 C50 H50 120.9 . . ?
N3 C51 C50 125.57(17) . . ?
C42 C51 N3 112.68(16) . . ?
C42 C51 C50 121.74(17) . . ?
C68 S8 C58 92.40(9) . . ?
C58 N4 C52 122.05(15) . . ?
C58 N4 C59 115.64(15) . . ?
C59 N4 C52 122.19(15) . . ?
C53 C52 N4 119.99(17) . . ?
C57 C52 N4 118.63(17) . . ?
C57 C52 C53 121.37(17) . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.12(18) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 119.9(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.61(18) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.69(19) . . ?
C57 C56 H56 120.2 . . ?
C52 C57 C56 119.3(2) . . ?
C52 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
S7 C58 S8 123.66(11) . . ?
N4 C58 S7 127.39(14) . . ?
N4 C58 S8 108.94(13) . . ?
N4 C59 C60 126.16(16) . . ?
C68 C59 N4 112.43(16) . . ?
C68 C59 C60 121.27(16) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 C59 118.45(17) . . ?
C61 C60 H60 120.8 . . ?
C60 C61 H61 119.0 . . ?
C60 C61 C62 121.96(17) . . ?
C62 C61 H61 119.0 . . ?
C61 C62 C67 119.41(16) . . ?
C63 C62 C61 122.14(17) . . ?
C63 C62 C67 118.43(17) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.26(18) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.03(18) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.55(18) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.6 . . ?
C65 C66 C67 120.84(18) . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C62 118.89(17) . . ?
C68 C67 C62 117.16(16) . . ?
C68 C67 C66 123.94(17) . . ?
C59 C68 S8 110.57(13) . . ?
C59 C68 C67 121.73(16) . . ?
C67 C68 S8 127.44(14) . . ?
C85 S10 C75 92.38(9) . . ?
C75 N5 C69 122.31(16) . . ?
C75 N5 C76 115.19(16) . . ?
C76 N5 C69 122.30(15) . . ?
C70 C69 N5 118.56(17) . . ?
C74 C69 N5 120.34(18) . . ?
C74 C69 C70 121.09(19) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.2(2) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.3(2) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0(2) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(2) . . ?
C74 C73 H73 119.8 . . ?
C69 C74 H74 120.5 . . ?
C73 C74 C69 119.1(2) . . ?
C73 C74 H74 120.5 . . ?
S9 C75 S10 122.19(12) . . ?
N5 C75 S9 128.34(15) . . ?
N5 C75 S10 109.47(14) . . ?
N5 C76 C77 126.14(17) . . ?
C85 C76 N5 112.51(17) . . ?
C85 C76 C77 121.34(18) . . ?
C76 C77 H77 121.0 . . ?
C78 C77 C76 118.02(18) . . ?
C78 C77 H77 121.0 . . ?
C77 C78 H78 119.0 . . ?
C77 C78 C79 122.04(19) . . ?
C79 C78 H78 119.0 . . ?
C80 C79 C78 121.20(19) . . ?
C84 C79 C78 119.91(18) . . ?
C84 C79 C80 118.88(19) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.2(2) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 120.5(2) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.6(2) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.1(2) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 C85 117.01(18) . . ?
C83 C84 C79 119.67(18) . . ?
C83 C84 C85 123.30(19) . . ?
C76 C85 S10 110.44(15) . . ?
C76 C85 C84 121.63(18) . . ?
C84 C85 S10 127.93(15) . . ?
C93 S12 C92 92.47(10) . . ?
C92 N6 C86 122.53(17) . . ?
C92 N6 C102 114.67(17) . . ?
C102 N6 C86 121.79(16) . . ?
C87 C86 N6 120.34(19) . . ?
C87 C86 C91 121.0(2) . . ?
C91 C86 N6 118.62(19) . . ?
C86 C87 H87 120.5 . . ?
C86 C87 C88 119.0(2) . . ?
C88 C87 H87 120.5 . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.5(2) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 H89 119.9 . . ?
C88 C89 C90 120.1(2) . . ?
C90 C89 H89 119.9 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 119.9(2) . . ?
C91 C90 H90 120.0 . . ?
C86 C91 C90 119.4(2) . . ?
C86 C91 H91 120.3 . . ?
C90 C91 H91 120.3 . . ?
S11 C92 S12 122.77(12) . . ?
N6 C92 S11 127.82(16) . . ?
N6 C92 S12 109.39(15) . . ?
C94 C93 S12 127.40(16) . . ?
C102 C93 S12 110.81(15) . . ?
C102 C93 C94 121.73(19) . . ?
C95 C94 C93 123.7(2) . . ?
C95 C94 C99 119.5(2) . . ?
C99 C94 C93 116.74(19) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 C94 120.4(2) . . ?
C96 C95 H95 119.8 . . ?
C95 C96 H96 119.8 . . ?
C95 C96 C97 120.3(2) . . ?
C97 C96 H96 119.8 . . ?
C96 C97 H97 119.6 . . ?
C98 C97 C96 120.8(2) . . ?
C98 C97 H97 119.6 . . ?
C97 C98 H98 119.7 . . ?
C97 C98 C99 120.6(2) . . ?
C99 C98 H98 119.7 . . ?
C94 C99 C100 119.60(19) . . ?
C98 C99 C94 118.3(2) . . ?
C98 C99 C100 122.1(2) . . ?
C99 C100 H100 118.9 . . ?
C101 C100 C99 122.2(2) . . ?
C101 C100 H100 118.9 . . ?
C100 C101 H101 120.9 . . ?
C100 C101 C102 118.2(2) . . ?
C102 C101 H101 120.9 . . ?
N6 C102 C101 126.20(18) . . ?
C93 C102 N6 112.56(17) . . ?
C93 C102 C101 121.24(19) . . ?

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
S2 C8 C9 C10 -1.0(3) . . . . ?
S2 C8 C9 C14 -179.93(14) . . . . ?
S2 C8 C17 N1 1.6(2) . . . . ?
S2 C8 C17 C16 -177.87(15) . . . . ?
N1 C1 C2 C3 176.35(17) . . . . ?
N1 C1 C6 C5 -176.64(18) . . . . ?
C1 N1 C7 S1 9.0(3) . . . . ?
C1 N1 C7 S2 -170.33(13) . . . . ?
C1 N1 C17 C8 168.73(16) . . . . ?
C1 N1 C17 C16 -11.8(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C7 S2 C8 C9 175.76(18) . . . . ?
C7 S2 C8 C17 -1.70(15) . . . . ?
C7 N1 C1 C2 -85.0(2) . . . . ?
C7 N1 C1 C6 92.6(2) . . . . ?
C7 N1 C17 C8 -0.6(2) . . . . ?
C7 N1 C17 C16 178.87(17) . . . . ?
C8 S2 C7 S1 -177.97(13) . . . . ?
C8 S2 C7 N1 1.35(14) . . . . ?
C8 C9 C10 C11 -178.66(18) . . . . ?
C8 C9 C14 C13 179.58(17) . . . . ?
C8 C9 C14 C15 -0.5(3) . . . . ?
C9 C8 C17 N1 -176.09(16) . . . . ?
C9 C8 C17 C16 4.5(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C9 C14 C15 C16 2.2(3) . . . . ?
C10 C9 C14 C13 0.6(3) . . . . ?
C10 C9 C14 C15 -179.53(17) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C9 -1.1(3) . . . . ?
C12 C13 C14 C15 178.97(18) . . . . ?
C13 C14 C15 C16 -177.91(18) . . . . ?
C14 C9 C10 C11 0.3(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 N1 177.90(17) . . . . ?
C15 C16 C17 C8 -2.7(3) . . . . ?
C17 N1 C1 C2 106.2(2) . . . . ?
C17 N1 C1 C6 -76.2(2) . . . . ?
C17 N1 C7 S1 178.58(14) . . . . ?
C17 N1 C7 S2 -0.71(19) . . . . ?
C17 C8 C9 C10 176.26(17) . . . . ?
C17 C8 C9 C14 -2.7(3) . . . . ?
N2 C18 C19 C20 -179.30(16) . . . . ?
N2 C18 C23 C22 178.74(16) . . . . ?
N2 C25 C26 C27 -178.11(18) . . . . ?
N2 C25 C34 S4 -2.8(2) . . . . ?
N2 C25 C34 C33 175.59(16) . . . . ?
C18 N2 C24 S3 -8.1(3) . . . . ?
C18 N2 C24 S4 171.31(13) . . . . ?
C18 N2 C25 C26 10.9(3) . . . . ?
C18 N2 C25 C34 -169.54(16) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C18 C23 C22 0.1(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C18 0.3(3) . . . . ?
C23 C18 C19 C20 -0.6(3) . . . . ?
C24 S4 C34 C25 2.11(15) . . . . ?
C24 S4 C34 C33 -176.18(17) . . . . ?
C24 N2 C18 C19 90.6(2) . . . . ?
C24 N2 C18 C23 -88.1(2) . . . . ?
C24 N2 C25 C26 -177.23(18) . . . . ?
C24 N2 C25 C34 2.3(2) . . . . ?
C25 N2 C18 C19 -98.1(2) . . . . ?
C25 N2 C18 C23 83.2(2) . . . . ?
C25 N2 C24 S3 179.93(14) . . . . ?
C25 N2 C24 S4 -0.6(2) . . . . ?
C25 C26 C27 C28 1.4(3) . . . . ?
C26 C25 C34 S4 176.71(15) . . . . ?
C26 C25 C34 C33 -4.9(3) . . . . ?
C26 C27 C28 C29 176.62(18) . . . . ?
C26 C27 C28 C33 -2.8(3) . . . . ?
C27 C28 C29 C30 -177.41(18) . . . . ?
C27 C28 C33 C32 178.31(17) . . . . ?
C27 C28 C33 C34 0.4(3) . . . . ?
C28 C29 C30 C31 -1.4(3) . . . . ?
C28 C33 C34 S4 -178.56(14) . . . . ?
C28 C33 C34 C25 3.3(3) . . . . ?
C29 C28 C33 C32 -1.2(3) . . . . ?
C29 C28 C33 C34 -179.02(17) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C30 C31 C32 C33 1.0(3) . . . . ?
C31 C32 C33 C28 -0.3(3) . . . . ?
C31 C32 C33 C34 177.39(18) . . . . ?
C32 C33 C34 S4 3.7(3) . . . . ?
C32 C33 C34 C25 -174.47(18) . . . . ?
C33 C28 C29 C30 2.0(3) . . . . ?
C34 S4 C24 S3 178.62(13) . . . . ?
C34 S4 C24 N2 -0.85(14) . . . . ?
C34 C25 C26 C27 2.4(3) . . . . ?
S6 C42 C43 C44 -0.4(3) . . . . ?
S6 C42 C43 C48 -179.62(15) . . . . ?
S6 C42 C51 N3 0.9(2) . . . . ?
S6 C42 C51 C50 -178.06(16) . . . . ?
N3 C35 C36 C37 -179.61(17) . . . . ?
N3 C35 C40 C39 -179.87(17) . . . . ?
C35 N3 C41 S5 3.0(3) . . . . ?
C35 N3 C41 S6 -175.79(14) . . . . ?
C35 N3 C51 C42 175.28(17) . . . . ?
C35 N3 C51 C50 -5.8(3) . . . . ?
C35 C36 C37 C38 -1.0(3) . . . . ?
C36 C35 C40 C39 -0.3(3) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C35 0.0(3) . . . . ?
C40 C35 C36 C37 0.8(3) . . . . ?
C41 S6 C42 C43 178.94(19) . . . . ?
C41 S6 C42 C51 -0.61(16) . . . . ?
C41 N3 C35 C36 99.9(2) . . . . ?
C41 N3 C35 C40 -80.5(2) . . . . ?
C41 N3 C51 C42 -0.9(2) . . . . ?
C41 N3 C51 C50 178.07(19) . . . . ?
C42 S6 C41 S5 -178.68(14) . . . . ?
C42 S6 C41 N3 0.13(15) . . . . ?
C42 C43 C44 C45 -178.0(2) . . . . ?
C42 C43 C48 C47 178.03(18) . . . . ?
C42 C43 C48 C49 -2.0(3) . . . . ?
C43 C42 C51 N3 -178.66(18) . . . . ?
C43 C42 C51 C50 2.4(3) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C43 C48 C49 C50 2.0(3) . . . . ?
C44 C43 C48 C47 -1.2(3) . . . . ?
C44 C43 C48 C49 178.82(18) . . . . ?
C44 C45 C46 C47 -1.4(3) . . . . ?
C45 C46 C47 C48 1.4(3) . . . . ?
C46 C47 C48 C43 -0.1(3) . . . . ?
C46 C47 C48 C49 179.9(2) . . . . ?
C47 C48 C49 C50 -178.0(2) . . . . ?
C48 C43 C44 C45 1.1(3) . . . . ?
C48 C49 C50 C51 0.2(3) . . . . ?
C49 C50 C51 N3 178.77(19) . . . . ?
C49 C50 C51 C42 -2.4(3) . . . . ?
C51 N3 C35 C36 -76.0(2) . . . . ?
C51 N3 C35 C40 103.6(2) . . . . ?
C51 N3 C41 S5 179.13(15) . . . . ?
C51 N3 C41 S6 0.4(2) . . . . ?
C51 C42 C43 C44 179.05(19) . . . . ?
C51 C42 C43 C48 -0.1(3) . . . . ?
N4 C52 C53 C54 178.17(16) . . . . ?
N4 C52 C57 C56 -179.10(17) . . . . ?
N4 C59 C60 C61 -175.73(19) . . . . ?
N4 C59 C68 S8 1.0(2) . . . . ?
N4 C59 C68 C67 175.45(17) . . . . ?
C52 N4 C58 S7 -1.8(3) . . . . ?
C52 N4 C58 S8 177.40(14) . . . . ?
C52 N4 C59 C60 -1.9(3) . . . . ?
C52 N4 C59 C68 -177.68(16) . . . . ?
C52 C53 C54 C55 1.0(3) . . . . ?
C53 C52 C57 C56 -0.2(3) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C54 C55 C56 C57 -0.6(3) . . . . ?
C55 C56 C57 C52 0.9(3) . . . . ?
C57 C52 C53 C54 -0.7(3) . . . . ?
C58 S8 C68 C59 -0.30(15) . . . . ?
C58 S8 C68 C67 -174.34(18) . . . . ?
C58 N4 C52 C53 82.8(2) . . . . ?
C58 N4 C52 C57 -98.3(2) . . . . ?
C58 N4 C59 C60 174.32(18) . . . . ?
C58 N4 C59 C68 -1.5(2) . . . . ?
C59 N4 C52 C53 -101.3(2) . . . . ?
C59 N4 C52 C57 77.7(2) . . . . ?
C59 N4 C58 S7 -178.02(15) . . . . ?
C59 N4 C58 S8 1.2(2) . . . . ?
C59 C60 C61 C62 0.6(3) . . . . ?
C60 C59 C68 S8 -175.02(15) . . . . ?
C60 C59 C68 C67 -0.6(3) . . . . ?
C60 C61 C62 C63 178.2(2) . . . . ?
C60 C61 C62 C67 -0.1(3) . . . . ?
C61 C62 C63 C64 -177.4(2) . . . . ?
C61 C62 C67 C66 177.97(18) . . . . ?
C61 C62 C67 C68 -0.7(3) . . . . ?
C62 C63 C64 C65 -0.8(3) . . . . ?
C62 C67 C68 S8 174.47(15) . . . . ?
C62 C67 C68 C59 1.0(3) . . . . ?
C63 C62 C67 C66 -0.4(3) . . . . ?
C63 C62 C67 C68 -179.04(18) . . . . ?
C63 C64 C65 C66 0.0(3) . . . . ?
C64 C65 C66 C67 0.5(3) . . . . ?
C65 C66 C67 C62 -0.3(3) . . . . ?
C65 C66 C67 C68 178.21(19) . . . . ?
C66 C67 C68 S8 -4.1(3) . . . . ?
C66 C67 C68 C59 -177.53(18) . . . . ?
C67 C62 C63 C64 1.0(3) . . . . ?
C68 S8 C58 S7 178.77(13) . . . . ?
C68 S8 C58 N4 -0.49(15) . . . . ?
C68 C59 C60 C61 -0.3(3) . . . . ?
N5 C69 C70 C71 -179.93(18) . . . . ?
N5 C69 C74 C73 -178.71(19) . . . . ?
N5 C76 C77 C78 178.50(19) . . . . ?
N5 C76 C85 S10 -1.0(2) . . . . ?
N5 C76 C85 C84 179.73(18) . . . . ?
C69 N5 C75 S9 -5.0(3) . . . . ?
C69 N5 C75 S10 175.19(15) . . . . ?
C69 N5 C76 C77 6.8(3) . . . . ?
C69 N5 C76 C85 -174.50(18) . . . . ?
C69 C70 C71 C72 -1.5(3) . . . . ?
C70 C69 C74 C73 1.0(3) . . . . ?
C70 C71 C72 C73 1.3(3) . . . . ?
C71 C72 C73 C74 0.1(3) . . . . ?
C72 C73 C74 C69 -1.2(3) . . . . ?
C74 C69 C70 C71 0.3(3) . . . . ?
C75 S10 C85 C76 0.89(16) . . . . ?
C75 S10 C85 C84 -179.9(2) . . . . ?
C75 N5 C69 C70 -113.8(2) . . . . ?
C75 N5 C69 C74 66.0(3) . . . . ?
C75 N5 C76 C77 -178.1(2) . . . . ?
C75 N5 C76 C85 0.6(2) . . . . ?
C76 N5 C69 C70 61.0(3) . . . . ?
C76 N5 C69 C74 -119.3(2) . . . . ?
C76 N5 C75 S9 179.92(16) . . . . ?
C76 N5 C75 S10 0.1(2) . . . . ?
C76 C77 C78 C79 0.4(3) . . . . ?
C77 C76 C85 S10 177.78(16) . . . . ?
C77 C76 C85 C84 -1.5(3) . . . . ?
C77 C78 C79 C80 179.3(2) . . . . ?
C77 C78 C79 C84 0.8(3) . . . . ?
C78 C79 C80 C81 -177.0(2) . . . . ?
C78 C79 C84 C83 176.19(19) . . . . ?
C78 C79 C84 C85 -2.2(3) . . . . ?
C79 C80 C81 C82 0.2(3) . . . . ?
C79 C84 C85 S10 -176.53(16) . . . . ?
C79 C84 C85 C76 2.6(3) . . . . ?
C80 C79 C84 C83 -2.4(3) . . . . ?
C80 C79 C84 C85 179.17(19) . . . . ?
C80 C81 C82 C83 -1.1(4) . . . . ?
C81 C82 C83 C84 0.3(3) . . . . ?
C82 C83 C84 C79 1.5(3) . . . . ?
C82 C83 C84 C85 179.8(2) . . . . ?
C83 C84 C85 S10 5.1(3) . . . . ?
C83 C84 C85 C76 -175.7(2) . . . . ?
C84 C79 C80 C81 1.6(3) . . . . ?
C85 S10 C75 S9 179.61(15) . . . . ?
C85 S10 C75 N5 -0.57(16) . . . . ?
C85 C76 C77 C78 -0.1(3) . . . . ?
S12 C93 C94 C95 -2.9(3) . . . . ?
S12 C93 C94 C99 -179.34(16) . . . . ?
S12 C93 C102 N6 3.2(2) . . . . ?
S12 C93 C102 C101 -176.51(17) . . . . ?
N6 C86 C87 C88 178.94(19) . . . . ?
N6 C86 C91 C90 -179.29(18) . . . . ?
C86 N6 C92 S11 9.6(3) . . . . ?
C86 N6 C92 S12 -168.94(16) . . . . ?
C86 N6 C102 C93 166.81(19) . . . . ?
C86 N6 C102 C101 -13.4(3) . . . . ?
C86 C87 C88 C89 0.0(3) . . . . ?
C87 C86 C91 C90 -0.5(3) . . . . ?
C87 C88 C89 C90 0.1(3) . . . . ?
C88 C89 C90 C91 -0.5(3) . . . . ?
C89 C90 C91 C86 0.6(3) . . . . ?
C91 C86 C87 C88 0.2(3) . . . . ?
C92 S12 C93 C94 174.1(2) . . . . ?
C92 S12 C93 C102 -2.90(17) . . . . ?
C92 N6 C86 C87 -65.0(3) . . . . ?
C92 N6 C86 C91 113.8(2) . . . . ?
C92 N6 C102 C93 -2.0(3) . . . . ?
C92 N6 C102 C101 177.8(2) . . . . ?
C93 S12 C92 S11 -176.86(15) . . . . ?
C93 S12 C92 N6 1.77(17) . . . . ?
C93 C94 C95 C96 -174.7(2) . . . . ?
C93 C94 C99 C98 176.2(2) . . . . ?
C93 C94 C99 C100 -2.6(3) . . . . ?
C94 C93 C102 N6 -173.95(19) . . . . ?
C94 C93 C102 C101 6.3(3) . . . . ?
C94 C95 C96 C97 -1.7(4) . . . . ?
C94 C99 C100 C101 4.5(3) . . . . ?
C95 C94 C99 C98 -0.5(3) . . . . ?
C95 C94 C99 C100 -179.2(2) . . . . ?
C95 C96 C97 C98 0.5(4) . . . . ?
C96 C97 C98 C99 0.8(4) . . . . ?
C97 C98 C99 C94 -0.8(3) . . . . ?
C97 C98 C99 C100 178.0(2) . . . . ?
C98 C99 C100 C101 -174.2(2) . . . . ?
C99 C94 C95 C96 1.7(3) . . . . ?
C99 C100 C101 C102 -1.0(3) . . . . ?
C100 C101 C102 N6 175.9(2) . . . . ?
C100 C101 C102 C93 -4.4(3) . . . . ?
C102 N6 C86 C87 127.1(2) . . . . ?
C102 N6 C86 C91 -54.1(3) . . . . ?
C102 N6 C92 S11 178.30(17) . . . . ?
C102 N6 C92 S12 -0.2(2) . . . . ?
C102 C93 C94 C95 173.8(2) . . . . ?
C102 C93 C94 C99 -2.6(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 3.181
_oxdiff_exptl_absorpt_empirical_full_min 0.327
####################################################################### 
# 
# 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_Compound_2b
_database_code_depnum_ccdc_archive 'CCDC 2175347'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N2 S4'
_chemical_formula_sum            'C30 H28 N2 S4'
_chemical_formula_weight         544.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H28 N2 S4'
_chemical_oxdiff_usercomment     JCS_09
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8983(3)
_cell_length_b                   12.7382(3)
_cell_length_c                   18.6419(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.692(3)
_cell_angle_gamma                90
_cell_volume                     2733.04(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27858
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.8950
_cell_measurement_theta_min      2.2660
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.305
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  69.00   0.50    5.00    --  -20.40  60.00 -90.00  254
  2  ω    -58.00  69.00   0.50    5.00    --  -20.40  60.00-150.00  254
  3  ω    -58.00  69.00   0.50    5.00    --  -20.40  60.00 -30.00  254
  4  ω    -58.00  69.00   0.50    5.00    --  -20.40  60.00 120.00  254
  5  ω   -110.00  17.00   0.50    5.00    --  -20.40 -60.00-180.00  254
  6  ω   -110.00  17.00   0.50    5.00    --  -20.40 -60.00   0.00  254
  7  ω   -110.00  17.00   0.50    5.00    --  -20.40 -60.00 120.00  254
  8  ω   -110.00  17.00   0.50    5.00    --  -20.40 -60.00 -60.00  254
  9  ω   -110.00  17.00   0.50    5.00    --  -20.40 -60.00-150.00  254
 10  ω   -110.00  17.00   0.50    5.00    --  -20.40 -60.00-120.00  254
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083283000
_diffrn_orient_matrix_UB_12      -0.0219200000
_diffrn_orient_matrix_UB_13      -0.0359326000
_diffrn_orient_matrix_UB_21      0.0316004000
_diffrn_orient_matrix_UB_22      -0.0452875000
_diffrn_orient_matrix_UB_23      0.0156316000
_diffrn_orient_matrix_UB_31      -0.0522645000
_diffrn_orient_matrix_UB_32      -0.0238455000
_diffrn_orient_matrix_UB_33      0.0034020000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8119
_reflns_number_total             9857
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9857
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+0.6631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_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. Restrained distances
 C8A-C13A = C12A-C13A = C24A-C25A = C26A-C27A = C28A-C29A
 1.36 with sigma of 0.01
 C25A-C26A = C27A-C28A = C29A-C24A
 1.36 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C14A) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.01
Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C6A) = Uanis(C10A) = Uanis(C13A) = Uanis(C24A)
4. Others
 Sof(S1A)=Sof(S2A)=Sof(S3A)=Sof(S4A)=Sof(N1A)=Sof(N2A)=Sof(C1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=
 Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=
 Sof(H29A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(S3)=Sof(S4)=Sof(N1)=Sof(N2)=Sof(C1)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=
 Sof(C16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=
 Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
5.a Me refined with riding coordinates:
 C14A(H14D,H14E,H14F), C30A(H30D,H30E,H30F)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29),
  C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C9A(H9A), C10A(H10A), C12A(H12A),
 C13A(H13A), C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A), C25A(H25A),
 C26A(H26A), C28A(H28A), C29A(H29A)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C30(H30A,H30B,
 H30C), C7A(H7AA,H7AB,H7AC), C23A(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.44332(7) 0.27404(6) 0.62094(4) 0.02547(11) Uani 0.8448(9) 1 d . . P A 1
S2 S 0.46571(3) 0.50929(2) 0.65325(2) 0.02207(8) Uani 0.8448(9) 1 d . . P A 1
S3 S 0.29432(3) 0.47909(3) 0.63245(2) 0.02184(8) Uani 0.8448(9) 1 d . . P A 1
S4 S 0.36292(3) 0.47693(3) 0.80131(2) 0.02894(9) Uani 0.8448(9) 1 d . . P A 1
N1 N 0.63174(13) 0.39113(12) 0.62531(9) 0.0206(3) Uani 0.8448(9) 1 d . . P A 1
N2 N 0.16148(14) 0.40833(14) 0.71318(10) 0.0221(3) Uani 0.8448(9) 1 d . . P A 1
C1 C 0.69445(14) 0.48957(16) 0.63699(12) 0.0203(3) Uani 0.8448(9) 1 d . . P A 1
C2 C 0.75211(15) 0.52144(12) 0.70800(9) 0.0232(3) Uani 0.8448(9) 1 d . . P A 1
H2 H 0.749538 0.479423 0.749652 0.028 Uiso 0.8448(9) 1 calc R U P A 1
C3 C 0.81399(15) 0.61587(14) 0.71771(10) 0.0239(3) Uani 0.8448(9) 1 d . . P A 1
H3 H 0.853558 0.637587 0.766306 0.029 Uiso 0.8448(9) 1 calc R U P A 1
C4 C 0.8186(2) 0.6784(2) 0.65756(14) 0.0215(4) Uani 0.8448(9) 1 d . . P A 1
C5 C 0.7607(3) 0.6451(3) 0.5858(3) 0.0227(5) Uani 0.8448(9) 1 d . . P A 1
H5 H 0.763662 0.686956 0.544147 0.027 Uiso 0.8448(9) 1 calc R U P A 1
C6 C 0.69896(16) 0.5506(2) 0.57543(14) 0.0228(4) Uani 0.8448(9) 1 d . . P A 1
H6 H 0.660275 0.528021 0.526878 0.027 Uiso 0.8448(9) 1 calc R U P A 1
C7 C 0.8836(3) 0.7805(2) 0.6703(3) 0.0304(6) Uani 0.8448(9) 1 d . . P A 1
H7A H 0.842817 0.829753 0.695282 0.046 Uiso 0.8448(9) 1 calc R U P A 1
H7B H 0.888094 0.809978 0.622576 0.046 Uiso 0.8448(9) 1 calc R U P A 1
H7C H 0.962207 0.768323 0.701400 0.046 Uiso 0.8448(9) 1 calc R U P A 1
C8 C 0.6908(3) 0.3016(3) 0.60411(16) 0.0212(5) Uani 0.8448(9) 1 d . . P A 1
C9 C 0.7848(2) 0.2577(3) 0.65501(19) 0.0254(4) Uani 0.8448(9) 1 d . . P A 1
H9 H 0.810190 0.285440 0.703750 0.030 Uiso 0.8448(9) 1 calc R U P A 1
C10 C 0.84174(18) 0.17154(16) 0.63306(13) 0.0280(4) Uani 0.8448(9) 1 d . . P A
1
H10 H 0.906036 0.140395 0.667306 0.034 Uiso 0.8448(9) 1 calc R U P A 1
C11 C 0.8041(4) 0.1308(4) 0.5603(2) 0.0261(8) Uani 0.8448(9) 1 d . . P A 1
C12 C 0.7140(4) 0.1772(4) 0.5115(3) 0.0297(9) Uani 0.8448(9) 1 d . . P A 1
H12 H 0.689686 0.150828 0.462322 0.036 Uiso 0.8448(9) 1 calc R U P A 1
C13 C 0.65593(19) 0.2632(2) 0.53185(16) 0.0264(5) Uani 0.8448(9) 1 d . . P A 1
H13 H 0.593273 0.295174 0.496759 0.032 Uiso 0.8448(9) 1 calc R U P A 1
C14 C 0.8674(3) 0.0384(3) 0.5384(3) 0.0371(8) Uani 0.8448(9) 1 d . . P A 1
H14A H 0.915828 0.062424 0.506286 0.056 Uiso 0.8448(9) 1 calc R U P A 1
H14B H 0.810780 -0.013060 0.511706 0.056 Uiso 0.8448(9) 1 calc R U P A 1
H14C H 0.916613 0.005727 0.583018 0.056 Uiso 0.8448(9) 1 calc R U P A 1
C15 C 0.52087(15) 0.38313(12) 0.63124(9) 0.0195(3) Uani 0.8448(9) 1 d . . P A 1
C16 C 0.26908(11) 0.44917(10) 0.72245(8) 0.0210(2) Uani 0.8448(9) 1 d . . P A 1
C17 C 0.09200(16) 0.37430(14) 0.64100(11) 0.0211(3) Uani 0.8448(9) 1 d . . P A
1
C18 C -0.0055(2) 0.43210(18) 0.60582(13) 0.0223(4) Uani 0.8448(9) 1 d . . P A 1
H18 H -0.028701 0.491471 0.629367 0.027 Uiso 0.8448(9) 1 calc R U P A 1
C19 C -0.06852(17) 0.40133(16) 0.53533(13) 0.0240(4) Uani 0.8448(9) 1 d . . P A
1
H19 H -0.134906 0.440744 0.510739 0.029 Uiso 0.8448(9) 1 calc R U P A 1
C20 C -0.03614(17) 0.31362(14) 0.50000(10) 0.0237(3) Uani 0.8448(9) 1 d . . P A
1
C21 C 0.05977(14) 0.25541(12) 0.53835(10) 0.0239(3) Uani 0.8448(9) 1 d . . P A
1
H21 H 0.081692 0.194518 0.515780 0.029 Uiso 0.8448(9) 1 calc R U P A 1
C22 C 0.12388(15) 0.28425(14) 0.60859(13) 0.0229(3) Uani 0.8448(9) 1 d . . P A
1
H22 H 0.188385 0.243312 0.634146 0.028 Uiso 0.8448(9) 1 calc R U P A 1
C23 C -0.10217(18) 0.28518(13) 0.42265(10) 0.0317(3) Uani 0.8448(9) 1 d . . P A
1
H23A H -0.183957 0.304817 0.415212 0.048 Uiso 0.8448(9) 1 calc R U P A 1
H23B H -0.096445 0.209369 0.415354 0.048 Uiso 0.8448(9) 1 calc R U P A 1
H23C H -0.069205 0.322783 0.386887 0.048 Uiso 0.8448(9) 1 calc R U P A 1
C24 C 0.10362(16) 0.40362(13) 0.77300(9) 0.0205(3) Uani 0.8448(9) 1 d . . P A 1
C25 C 0.0842(2) 0.4956(2) 0.80848(16) 0.0245(4) Uani 0.8448(9) 1 d . . P A 1
H25 H 0.115857 0.560161 0.797285 0.029 Uiso 0.8448(9) 1 calc R U P A 1
C26 C 0.0182(2) 0.49262(15) 0.86046(15) 0.0237(4) Uani 0.8448(9) 1 d . . P A 1
H26 H 0.005366 0.555286 0.884866 0.028 Uiso 0.8448(9) 1 calc R U P A 1
C27 C -0.0292(3) 0.3982(3) 0.8768(2) 0.0221(5) Uani 0.8448(9) 1 d . . P A 1
C28 C -0.0089(5) 0.3050(4) 0.8417(3) 0.0238(6) Uani 0.8448(9) 1 d . . P A 1
H28 H -0.040066 0.240381 0.853195 0.029 Uiso 0.8448(9) 1 calc R U P A 1
C29 C 0.0578(3) 0.3081(2) 0.78944(15) 0.0225(4) Uani 0.8448(9) 1 d . . P A 1
H29 H 0.071665 0.245521 0.765333 0.027 Uiso 0.8448(9) 1 calc R U P A 1
C30 C -0.1002(3) 0.3960(2) 0.93466(19) 0.0298(5) Uani 0.8448(9) 1 d . . P A 1
H30A H -0.171172 0.354905 0.915604 0.045 Uiso 0.8448(9) 1 calc R U P A 1
H30B H -0.121023 0.467872 0.944991 0.045 Uiso 0.8448(9) 1 calc R U P A 1
H30C H -0.054059 0.363824 0.980438 0.045 Uiso 0.8448(9) 1 calc R U P A 1
S1A S 0.4270(6) 0.2479(4) 0.6209(4) 0.0638(19) Uani 0.1552(9) 1 d . . P A 2
S2A S 0.38235(19) 0.47901(16) 0.61637(12) 0.0308(5) Uani 0.1552(9) 1 d . . P A
2
S3A S 0.39872(19) 0.49914(16) 0.72904(12) 0.0315(5) Uani 0.1552(9) 1 d . . P A
2
S4A S 0.3431(2) 0.4927(2) 0.85975(14) 0.0416(6) Uani 0.1552(9) 1 d . . P A 2
N1A N 0.5854(7) 0.3897(6) 0.6104(5) 0.0229(16) Uani 0.1552(9) 1 d . . P A 2
N2A N 0.1713(11) 0.4243(8) 0.7414(6) 0.034(2) Uani 0.1552(9) 1 d . . P A 2
C1A C 0.6496(11) 0.4903(9) 0.6241(6) 0.027(2) Uani 0.1552(9) 1 d . . P A 2
C2A C 0.6919(11) 0.5197(7) 0.6941(6) 0.0343(19) Uani 0.1552(9) 1 d . . P A 2
H2A H 0.672326 0.480977 0.732763 0.041 Uiso 0.1552(9) 1 calc R U P A 2
C3A C 0.7633(10) 0.6052(8) 0.7111(5) 0.030(2) Uani 0.1552(9) 1 d . . P A 2
H3A H 0.797370 0.623605 0.761276 0.036 Uiso 0.1552(9) 1 calc R U P A 2
C4A C 0.7861(11) 0.6674(14) 0.6508(11) 0.033(4) Uani 0.1552(9) 1 d . U P A 2
C5A C 0.738(2) 0.6270(17) 0.5830(17) 0.035(5) Uani 0.1552(9) 1 d . U P A 2
H5A H 0.757837 0.661383 0.542489 0.042 Uiso 0.1552(9) 1 calc R U P A 2
C6A C 0.6695(12) 0.5472(15) 0.5664(10) 0.0283(16) Uani 0.1552(9) 1 d . . P A 2
H6A H 0.634377 0.528851 0.516338 0.034 Uiso 0.1552(9) 1 calc R U P A 2
C7A C 0.859(2) 0.765(2) 0.6712(17) 0.057(8) Uani 0.1552(9) 1 d . . P A 2
H7AA H 0.808271 0.825577 0.670418 0.086 Uiso 0.1552(9) 1 calc R U P A 2
H7AB H 0.905752 0.775546 0.635417 0.086 Uiso 0.1552(9) 1 calc R U P A 2
H7AC H 0.910566 0.756578 0.721006 0.086 Uiso 0.1552(9) 1 calc R U P A 2
C8A C 0.6634(17) 0.3067(18) 0.5909(10) 0.035(5) Uani 0.1552(9) 1 d D U P A 2
C9A C 0.7487(13) 0.2694(14) 0.6430(10) 0.031(3) Uani 0.1552(9) 1 d . . P A 2
H9A H 0.761960 0.302718 0.689952 0.037 Uiso 0.1552(9) 1 calc R U P A 2
C10A C 0.8192(12) 0.1905(11) 0.6383(8) 0.0283(16) Uani 0.1552(9) 1 d . . P A 2
H10A H 0.876192 0.170112 0.681675 0.034 Uiso 0.1552(9) 1 calc R U P A 2
C11A C 0.814(2) 0.1403(17) 0.5775(12) 0.023(4) Uani 0.1552(9) 1 d . . P A 2
C12A C 0.702(2) 0.185(2) 0.5121(14) 0.035(6) Uani 0.1552(9) 1 d D U P A 2
H12A H 0.685927 0.152558 0.464632 0.043 Uiso 0.1552(9) 1 calc R U P A 2
C13A C 0.6320(14) 0.2641(15) 0.5224(9) 0.0283(16) Uani 0.1552(9) 1 d D . P A 2
H13A H 0.567062 0.287751 0.484857 0.034 Uiso 0.1552(9) 1 calc R U P A 2
C14A C 0.876(2) 0.052(2) 0.5489(15) 0.050(6) Uani 0.1552(9) 1 d . U P A 2
H14D H 0.839454 0.040280 0.496148 0.075 Uiso 0.1552(9) 1 calc R U P A 2
H14E H 0.957798 0.070627 0.555319 0.075 Uiso 0.1552(9) 1 calc R U P A 2
H14F H 0.870758 -0.012472 0.576691 0.075 Uiso 0.1552(9) 1 calc R U P A 2
C15A C 0.4763(10) 0.3618(7) 0.6165(6) 0.029(2) Uani 0.1552(9) 1 d . . P A 2
C16A C 0.2868(7) 0.4628(6) 0.7707(4) 0.0287(16) Uani 0.1552(9) 1 d . . P A 2
C17A C 0.1222(10) 0.3938(8) 0.6666(6) 0.0219(19) Uani 0.1552(9) 1 d . . P A 2
C18A C 0.0279(12) 0.4498(13) 0.6252(10) 0.037(3) Uani 0.1552(9) 1 d . . P A 2
H18A H 0.004400 0.511888 0.645579 0.044 Uiso 0.1552(9) 1 calc R U P A 2
C19A C -0.0315(11) 0.4185(9) 0.5568(7) 0.028(2) Uani 0.1552(9) 1 d . . P A 2
H19A H -0.098317 0.456458 0.531124 0.034 Uiso 0.1552(9) 1 calc R U P A 2
C20A C 0.0051(12) 0.3300(9) 0.5234(7) 0.038(3) Uani 0.1552(9) 1 d . . P A 2
C21A C 0.0993(10) 0.2760(7) 0.5680(7) 0.0268(17) Uani 0.1552(9) 1 d . . P A 2
H21A H 0.124587 0.213289 0.549312 0.032 Uiso 0.1552(9) 1 calc R U P A 2
C22A C 0.1560(11) 0.3087(8) 0.6362(7) 0.034(2) Uani 0.1552(9) 1 d . . P A 2
H22A H 0.221547 0.270306 0.663278 0.041 Uiso 0.1552(9) 1 calc R U P A 2
C23A C -0.0559(10) 0.2982(8) 0.4509(7) 0.036(2) Uani 0.1552(9) 1 d . . P A 2
H23D H -0.136335 0.323186 0.440549 0.054 Uiso 0.1552(9) 1 calc R U P A 2
H23E H -0.055296 0.221475 0.447668 0.054 Uiso 0.1552(9) 1 calc R U P A 2
H23F H -0.018155 0.328162 0.414575 0.054 Uiso 0.1552(9) 1 calc R U P A 2
C24A C 0.0974(11) 0.4241(9) 0.7905(7) 0.0283(16) Uani 0.1552(9) 1 d D . P A 2
C25A C 0.0600(14) 0.5057(12) 0.8235(9) 0.033(4) Uani 0.1552(9) 1 d D . P A 2
H25A H 0.082904 0.575381 0.815656 0.039 Uiso 0.1552(9) 1 calc R U P A 2
C26A C -0.0110(14) 0.4864(16) 0.8681(11) 0.052(5) Uani 0.1552(9) 1 d D . P A 2
H26A H -0.038695 0.547069 0.887796 0.062 Uiso 0.1552(9) 1 calc R U P A 2
C27A C -0.0486(16) 0.3944(14) 0.8889(11) 0.022(3) Uani 0.1552(9) 1 d D U P A 2
C28A C -0.013(3) 0.3213(19) 0.8464(16) 0.035(6) Uani 0.1552(9) 1 d D U P A 2
H28A H -0.046869 0.254041 0.848248 0.042 Uiso 0.1552(9) 1 calc R U P A 2
C29A C 0.0611(19) 0.3259(11) 0.8017(11) 0.048(6) Uani 0.1552(9) 1 d D U P A 2
H29A H 0.085486 0.265257 0.780069 0.058 Uiso 0.1552(9) 1 calc R U P A 2
C30A C -0.114(3) 0.383(2) 0.9378(17) 0.072(9) Uani 0.1552(9) 1 d . U P A 2
H30D H -0.129918 0.308695 0.943472 0.108 Uiso 0.1552(9) 1 calc R U P A 2
H30E H -0.072373 0.412279 0.985918 0.108 Uiso 0.1552(9) 1 calc R U P A 2
H30F H -0.187699 0.420991 0.919662 0.108 Uiso 0.1552(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C15 1.6521(19) . ?
S2 S3 2.0139(4) . ?
S2 C15 1.8216(15) . ?
S3 C16 1.8183(14) . ?
S4 C16 1.6432(14) . ?
N1 C1 1.447(2) . ?
N1 C8 1.447(3) . ?
N1 C15 1.355(2) . ?
N2 C16 1.352(2) . ?
N2 C17 1.455(2) . ?
N2 C24 1.453(2) . ?
C1 C2 1.388(2) . ?
C1 C6 1.398(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.406(5) . ?
C4 C7 1.500(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.387(3) . ?
C8 C13 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.414(4) . ?
C11 C12 1.354(7) . ?
C11 C14 1.509(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.390(3) . ?
C17 C22 1.393(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(3) . ?
C20 C21 1.396(2) . ?
C20 C23 1.501(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.393(3) . ?
C24 C29 1.399(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(3) . ?
C27 C28 1.406(4) . ?
C27 C30 1.529(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(3) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S1A C15A 1.574(11) . ?
S2A S3A 2.076(3) . ?
S2A C15A 1.865(10) . ?
S3A C16A 1.765(9) . ?
S4A C16A 1.669(8) . ?
N1A C1A 1.481(15) . ?
N1A C8A 1.51(2) . ?
N1A C15A 1.378(12) . ?
N2A C16A 1.431(16) . ?
N2A C17A 1.423(14) . ?
N2A C24A 1.421(14) . ?
C1A C2A 1.328(15) . ?
C1A C6A 1.37(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.368(15) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.46(2) . ?
C4A C5A 1.35(3) . ?
C4A C7A 1.51(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.29(2) . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.303(19) . ?
C8A C13A 1.351(10) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.326(18) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.29(2) . ?
C11A C12A 1.66(3) . ?
C11A C14A 1.52(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.353(10) . ?
C13A H13A 0.9500 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C17A C18A 1.386(17) . ?
C17A C22A 1.331(14) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.352(17) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.409(16) . ?
C20A C21A 1.396(18) . ?
C20A C23A 1.421(15) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.346(15) . ?
C22A H22A 0.9500 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A C25A 1.340(9) . ?
C24A C29A 1.357(10) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.350(9) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.346(10) . ?
C27A C28A 1.355(10) . ?
C27A C30A 1.35(4) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.363(10) . ?
C29A H29A 0.9500 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 S2 S3 101.14(6) . . ?
C16 S3 S2 104.98(5) . . ?
C8 N1 C1 117.18(19) . . ?
C15 N1 C1 121.89(15) . . ?
C15 N1 C8 120.89(19) . . ?
C16 N2 C17 122.04(15) . . ?
C16 N2 C24 122.38(15) . . ?
C24 N2 C17 115.39(15) . . ?
C2 C1 N1 120.54(17) . . ?
C2 C1 C6 120.48(18) . . ?
C6 C1 N1 118.94(18) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.47(15) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.12(17) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 C7 119.6(2) . . ?
C5 C4 C7 121.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N1 119.6(2) . . ?
C9 C8 C13 120.7(2) . . ?
C13 C8 N1 119.6(2) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C14 119.2(4) . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 C14 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S1 C15 S2 123.08(10) . . ?
N1 C15 S1 125.47(13) . . ?
N1 C15 S2 111.46(12) . . ?
S4 C16 S3 123.14(7) . . ?
N2 C16 S3 109.60(11) . . ?
N2 C16 S4 127.15(12) . . ?
C18 C17 N2 119.27(17) . . ?
C18 C17 C22 121.20(19) . . ?
C22 C17 N2 119.53(18) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.75(19) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.44(19) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C23 120.35(17) . . ?
C21 C20 C19 118.01(18) . . ?
C21 C20 C23 121.63(15) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.67(15) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.84(16) . . ?
C21 C22 H22 120.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 119.86(18) . . ?
C25 C24 C29 120.41(19) . . ?
C29 C24 N2 119.42(17) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 C30 119.8(3) . . ?
C28 C27 C30 120.3(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 119.8(3) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15A S2A S3A 101.2(4) . . ?
C16A S3A S2A 121.7(3) . . ?
C1A N1A C8A 109.0(11) . . ?
C15A N1A C1A 131.7(8) . . ?
C15A N1A C8A 119.2(11) . . ?
C17A N2A C16A 125.7(9) . . ?
C24A N2A C16A 116.5(10) . . ?
C24A N2A C17A 117.7(11) . . ?
C2A C1A N1A 117.6(10) . . ?
C2A C1A C6A 121.7(13) . . ?
C6A C1A N1A 120.6(12) . . ?
C1A C2A H2A 119.7 . . ?
C1A C2A C3A 120.7(10) . . ?
C3A C2A H2A 119.7 . . ?
C2A C3A H3A 120.6 . . ?
C2A C3A C4A 118.8(10) . . ?
C4A C3A H3A 120.6 . . ?
C3A C4A C7A 117.5(17) . . ?
C5A C4A C3A 113.5(15) . . ?
C5A C4A C7A 129(2) . . ?
C4A C5A H5A 116.1 . . ?
C6A C5A C4A 128(2) . . ?
C6A C5A H5A 116.1 . . ?
C1A C6A H6A 121.5 . . ?
C5A C6A C1A 117.1(19) . . ?
C5A C6A H6A 121.5 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C9A C8A N1A 119.1(15) . . ?
C9A C8A C13A 122.3(18) . . ?
C13A C8A N1A 118.0(14) . . ?
C8A C9A H9A 116.1 . . ?
C8A C9A C10A 127.9(17) . . ?
C10A C9A H9A 116.1 . . ?
C9A C10A H10A 118.6 . . ?
C11A C10A C9A 122.9(17) . . ?
C11A C10A H10A 118.6 . . ?
C10A C11A C12A 109.1(17) . . ?
C10A C11A C14A 139(2) . . ?
C14A C11A C12A 111.5(18) . . ?
C11A C12A H12A 118.0 . . ?
C13A C12A C11A 124.0(19) . . ?
C13A C12A H12A 118.0 . . ?
C8A C13A C12A 113.7(18) . . ?
C8A C13A H13A 123.2 . . ?
C12A C13A H13A 123.2 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
S1A C15A S2A 120.5(7) . . ?
N1A C15A S1A 127.8(8) . . ?
N1A C15A S2A 111.7(7) . . ?
S4A C16A S3A 102.8(4) . . ?
N2A C16A S3A 132.9(7) . . ?
N2A C16A S4A 124.2(7) . . ?
C18A C17A N2A 118.5(11) . . ?
C22A C17A N2A 123.1(9) . . ?
C22A C17A C18A 118.1(14) . . ?
C17A C18A H18A 119.0 . . ?
C19A C18A C17A 121.9(15) . . ?
C19A C18A H18A 119.0 . . ?
C18A C19A H19A 119.8 . . ?
C18A C19A C20A 120.4(13) . . ?
C20A C19A H19A 119.8 . . ?
C19A C20A C23A 120.5(12) . . ?
C21A C20A C19A 115.0(11) . . ?
C21A C20A C23A 124.4(11) . . ?
C20A C21A H21A 118.5 . . ?
C22A C21A C20A 123.0(10) . . ?
C22A C21A H21A 118.5 . . ?
C17A C22A C21A 121.4(11) . . ?
C17A C22A H22A 119.3 . . ?
C21A C22A H22A 119.3 . . ?
C20A C23A H23D 109.5 . . ?
C20A C23A H23E 109.5 . . ?
C20A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C25A C24A N2A 128.7(11) . . ?
C25A C24A C29A 119.3(13) . . ?
C29A C24A N2A 111.9(11) . . ?
C24A C25A H25A 120.9 . . ?
C24A C25A C26A 118.2(15) . . ?
C26A C25A H25A 120.9 . . ?
C25A C26A H26A 115.0 . . ?
C27A C26A C25A 129.9(18) . . ?
C27A C26A H26A 115.0 . . ?
C26A C27A C28A 104.8(17) . . ?
C26A C27A C30A 125.3(19) . . ?
C30A C27A C28A 130(2) . . ?
C27A C28A H28A 113.8 . . ?
C27A C28A C29A 132(2) . . ?
C29A C28A H28A 113.8 . . ?
C24A C29A C28A 114.5(17) . . ?
C24A C29A H29A 122.8 . . ?
C28A C29A H29A 122.8 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
S2 S3 C16 S4 15.42(9) . . . . ?
S2 S3 C16 N2 -168.36(10) . . . . ?
S3 S2 C15 S1 -14.25(11) . . . . ?
S3 S2 C15 N1 166.25(11) . . . . ?
N1 C1 C2 C3 178.74(16) . . . . ?
N1 C1 C6 C5 -179.0(2) . . . . ?
N1 C8 C9 C10 -179.3(3) . . . . ?
N1 C8 C13 C12 179.4(4) . . . . ?
N2 C17 C18 C19 177.30(19) . . . . ?
N2 C17 C22 C21 -177.19(14) . . . . ?
N2 C24 C25 C26 173.3(2) . . . . ?
N2 C24 C29 C28 -173.3(3) . . . . ?
C1 N1 C8 C9 69.2(3) . . . . ?
C1 N1 C8 C13 -108.0(3) . . . . ?
C1 N1 C15 S1 -178.46(14) . . . . ?
C1 N1 C15 S2 1.0(2) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C2 C3 C4 C7 178.6(2) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C7 C4 C5 C6 -178.8(3) . . . . ?
C8 N1 C1 C2 -97.7(2) . . . . ?
C8 N1 C1 C6 80.5(2) . . . . ?
C8 N1 C15 S1 3.9(3) . . . . ?
C8 N1 C15 S2 -176.60(17) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C8 C13 C12 2.3(5) . . . . ?
C9 C10 C11 C12 1.5(6) . . . . ?
C9 C10 C11 C14 179.8(3) . . . . ?
C10 C11 C12 C13 -1.4(7) . . . . ?
C11 C12 C13 C8 -0.5(7) . . . . ?
C13 C8 C9 C10 -2.1(5) . . . . ?
C14 C11 C12 C13 -179.6(4) . . . . ?
C15 N1 C1 C2 84.6(2) . . . . ?
C15 N1 C1 C6 -97.3(2) . . . . ?
C15 N1 C8 C9 -113.1(3) . . . . ?
C15 N1 C8 C13 69.7(4) . . . . ?
C16 N2 C17 C18 -109.5(2) . . . . ?
C16 N2 C17 C22 70.8(2) . . . . ?
C16 N2 C24 C25 58.3(3) . . . . ?
C16 N2 C24 C29 -128.0(2) . . . . ?
C17 N2 C16 S3 12.2(2) . . . . ?
C17 N2 C16 S4 -171.78(13) . . . . ?
C17 N2 C24 C25 -116.7(2) . . . . ?
C17 N2 C24 C29 57.0(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C17 C22 C21 3.2(3) . . . . ?
C18 C19 C20 C21 1.8(3) . . . . ?
C18 C19 C20 C23 -177.09(19) . . . . ?
C19 C20 C21 C22 -1.7(2) . . . . ?
C20 C21 C22 C17 -0.7(2) . . . . ?
C22 C17 C18 C19 -3.0(3) . . . . ?
C23 C20 C21 C22 177.18(15) . . . . ?
C24 N2 C16 S3 -162.48(14) . . . . ?
C24 N2 C16 S4 13.5(2) . . . . ?
C24 N2 C17 C18 65.5(2) . . . . ?
C24 N2 C17 C22 -114.16(18) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C24 C29 C28 0.4(5) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C25 C26 C27 C30 179.3(3) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C27 C28 C29 C24 0.2(6) . . . . ?
C29 C24 C25 C26 -0.3(4) . . . . ?
C30 C27 C28 C29 -179.2(4) . . . . ?
S2A S3A C16A S4A 179.2(2) . . . . ?
S2A S3A C16A N2A -5.2(11) . . . . ?
S3A S2A C15A S1A 83.5(8) . . . . ?
S3A S2A C15A N1A -98.2(8) . . . . ?
N1A C1A C2A C3A 172.4(10) . . . . ?
N1A C1A C6A C5A -171.5(16) . . . . ?
N1A C8A C9A C10A 173.4(18) . . . . ?
N1A C8A C13A C12A -175(2) . . . . ?
N2A C17A C18A C19A -172.4(13) . . . . ?
N2A C17A C22A C21A 172.7(10) . . . . ?
N2A C24A C25A C26A 179.6(16) . . . . ?
N2A C24A C29A C28A -178(2) . . . . ?
C1A N1A C8A C9A 73(2) . . . . ?
C1A N1A C8A C13A -115.8(19) . . . . ?
C1A N1A C15A S1A -162.8(10) . . . . ?
C1A N1A C15A S2A 19.0(15) . . . . ?
C1A C2A C3A C4A 3.9(18) . . . . ?
C2A C1A C6A C5A 5(2) . . . . ?
C2A C3A C4A C5A -5(2) . . . . ?
C2A C3A C4A C7A 176.3(15) . . . . ?
C3A C4A C5A C6A 6(3) . . . . ?
C4A C5A C6A C1A -6(3) . . . . ?
C6A C1A C2A C3A -4.0(18) . . . . ?
C7A C4A C5A C6A -175(2) . . . . ?
C8A N1A C1A C2A -102.4(13) . . . . ?
C8A N1A C1A C6A 74.0(15) . . . . ?
C8A N1A C15A S1A 12.9(17) . . . . ?
C8A N1A C15A S2A -165.2(10) . . . . ?
C8A C9A C10A C11A 2(3) . . . . ?
C9A C8A C13A C12A -4(4) . . . . ?
C9A C10A C11A C12A -4(3) . . . . ?
C9A C10A C11A C14A 178(3) . . . . ?
C10A C11A C12A C13A 2(4) . . . . ?
C11A C12A C13A C8A 2(4) . . . . ?
C13A C8A C9A C10A 3(4) . . . . ?
C14A C11A C12A C13A -179(3) . . . . ?
C15A N1A C1A C2A 73.7(16) . . . . ?
C15A N1A C1A C6A -109.9(15) . . . . ?
C15A N1A C8A C9A -103.6(19) . . . . ?
C15A N1A C8A C13A 68(2) . . . . ?
C16A N2A C17A C18A -116.7(13) . . . . ?
C16A N2A C17A C22A 69.2(15) . . . . ?
C16A N2A C24A C25A 63(2) . . . . ?
C16A N2A C24A C29A -119.1(15) . . . . ?
C17A N2A C16A S3A 7.9(16) . . . . ?
C17A N2A C16A S4A -177.2(8) . . . . ?
C17A N2A C24A C25A -112.9(17) . . . . ?
C17A N2A C24A C29A 65.4(17) . . . . ?
C17A C18A C19A C20A -4(2) . . . . ?
C18A C17A C22A C21A -1.4(17) . . . . ?
C18A C19A C20A C21A 4.2(17) . . . . ?
C18A C19A C20A C23A -178.8(12) . . . . ?
C19A C20A C21A C22A -3.8(15) . . . . ?
C20A C21A C22A C17A 2.5(16) . . . . ?
C22A C17A C18A C19A 2(2) . . . . ?
C23A C20A C21A C22A 179.4(10) . . . . ?
C24A N2A C16A S3A -167.2(8) . . . . ?
C24A N2A C16A S4A 7.7(13) . . . . ?
C24A N2A C17A C18A 58.4(15) . . . . ?
C24A N2A C17A C22A -115.7(12) . . . . ?
C24A C25A C26A C27A 3(3) . . . . ?
C25A C24A C29A C28A 1(3) . . . . ?
C25A C26A C27A C28A -9(3) . . . . ?
C25A C26A C27A C30A 175(2) . . . . ?
C26A C27A C28A C29A 12(5) . . . . ?
C27A C28A C29A C24A -9(5) . . . . ?
C29A C24A C25A C26A 1(3) . . . . ?
C30A C27A C28A C29A -173(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 2.104
_oxdiff_exptl_absorpt_empirical_full_min 0.571
