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

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

data_aks71
_database_code_depnum_ccdc_archive 'CCDC 2045975'
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_audit_creation_date             2020-11-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H25 N1.75 O2 S'
_chemical_formula_sum            'C38 H25 N1.75 O2 S'
_chemical_formula_weight         570.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3410(2)
_cell_length_b                   11.8743(2)
_cell_length_c                   14.2000(2)
_cell_angle_alpha                103.8030(10)
_cell_angle_beta                 92.000(2)
_cell_angle_gamma                108.233(2)
_cell_volume                     1442.47(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    306.42(11)
_cell_measurement_theta_max      25.7320
_cell_measurement_theta_min      2.0520
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
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    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      306.42(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  12.00   0.50    4.53    --   16.22 -45.00 -30.00   88
  2  ω    -23.00  20.00   0.50    4.53    --  -14.97 -94.00 -60.00   86
  3  ω     21.00  48.00   0.50    4.53    --   16.22-142.00 -86.00   54
  4  ω     10.00  48.00   0.50    4.53    --   16.22 -94.00-120.00   76
  5  ω     21.00  63.00   0.50    4.53    --   16.22-125.00-150.00   84
  6  ω     -7.00  43.00   0.50    4.53    --   16.22 -61.00-120.00  100
  7  ω    -12.00  21.00   0.50    4.53    --  -14.97 -94.00-180.00   66
  8  ω    -37.00   0.00   0.50    4.53    --   16.22 -94.00-120.00   74
  9  ω    -36.00   1.00   0.50    4.53    --   16.22 -94.00 -90.00   74
 10  ω    -53.00 -25.00   0.50    4.53    --   16.22 -61.00-120.00   56
 11  ω    -88.00   7.00   0.50    4.53    --  -14.97 -30.00-120.00  190
 12  ω    -84.00  13.00   0.50    4.53    --  -14.97 -61.00   0.00  194
 13  ω    -33.00  -8.00   0.50    4.53    --  -14.97 -94.00  30.00   50
 14  ω    -18.00  20.00   0.50    4.53    --  -14.97 -94.00  60.00   76
 15  ω     45.00  70.00   0.50    4.53    --   16.22-128.00  84.00   50
 16  ω     16.00  54.00   0.50    4.53    --   16.22-125.00  30.00   76
 17  ω     37.00  95.00   0.50    4.53    --   16.22   0.00  60.00  116
 18  ω     34.00  59.00   0.50    4.53    --   16.22  45.00  60.00   50
 19  ω     48.00  85.00   0.50    4.53    --   16.22  61.00  60.00   74
 20  ω     -2.00  25.00   0.50    4.53    --   16.22   0.00  60.00   54
 21  ω    -56.00  18.00   0.50    4.53    --   16.22 -30.00 120.00  148
 22  ω    -63.00  10.00   0.50    4.53    --  -14.97 -45.00  90.00  146
 23  ω    -45.00 -14.00   0.50    4.53    --   16.22   0.00  60.00   62
 24  ω    -41.00 -10.00   0.50    4.53    --  -14.97 125.00  60.00   62
 25  ω    -74.00 -49.00   0.50    4.53    --  -14.97 142.00 -30.00   50
 26  ω    -38.00 -11.00   0.50    4.53    --  -14.97 125.00 -90.00   54
 27  ω    -66.00 -40.00   0.50    4.53    --  -14.97 128.00 159.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0731619000
_diffrn_orient_matrix_UB_12      0.0280255000
_diffrn_orient_matrix_UB_13      0.0269760000
_diffrn_orient_matrix_UB_21      0.0330908000
_diffrn_orient_matrix_UB_22      0.0011195000
_diffrn_orient_matrix_UB_23      -0.0441177000
_diffrn_orient_matrix_UB_31      -0.0059551000
_diffrn_orient_matrix_UB_32      0.0588405000
_diffrn_orient_matrix_UB_33      0.0030749000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3836
_reflns_number_total             5991
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.115
_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)+(0.1824P)²+0.4061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.3122
_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. Others
 Fixed Sof: N2(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016)
3.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O003 O 0.1863(3) 0.5772(2) 0.20898(17) 0.0688(7) Uani 1 1 d . . . . .
O004 O 0.4340(4) 0.4297(3) 0.7324(2) 0.0815(9) Uani 1 1 d . . . . .
C005 C 0.4019(3) 0.6390(3) 0.5106(2) 0.0427(7) Uani 1 1 d . . . . .
C006 C 0.3671(4) 0.5626(3) 0.5773(2) 0.0473(7) Uani 1 1 d . . . . .
C007 C 0.3034(3) 0.6090(3) 0.4236(2) 0.0461(7) Uani 1 1 d . . . . .
C008 C 0.3349(4) 0.6905(3) 0.3606(2) 0.0487(7) Uani 1 1 d . . . . .
C009 C 0.5119(4) 0.8641(3) 0.3043(2) 0.0504(8) Uani 1 1 d . . . . .
C00A C 0.4598(4) 0.6022(3) 0.6702(2) 0.0501(8) Uani 1 1 d . . . . .
C00B C 0.2120(4) 0.6658(3) 0.2782(2) 0.0519(8) Uani 1 1 d . . . . .
C00C C 0.4669(4) 0.7863(3) 0.3732(2) 0.0502(8) Uani 1 1 d . . . . .
C00D C 0.1183(4) 0.7468(3) 0.2888(2) 0.0527(8) Uani 1 1 d . . . . .
C00E C 0.5841(4) 0.7053(3) 0.6947(2) 0.0519(8) Uani 1 1 d . . . . .
C00F C 0.4117(4) 0.5281(3) 0.7430(2) 0.0538(8) Uani 1 1 d . . . . .
C00G C 0.3343(4) 0.5738(3) 0.8247(2) 0.0564(8) Uani 1 1 d . . . . .
C00H C 0.6751(4) 0.7552(3) 0.7915(3) 0.0570(8) Uani 1 1 d . . . . .
C00I C 0.5347(4) 0.7424(3) 0.5329(3) 0.0538(8) Uani 1 1 d . . . . .
C00J C 0.1473(4) 0.4241(3) 0.4647(3) 0.0585(9) Uani 1 1 d . . . . .
C00K C 0.2400(4) 0.4564(3) 0.5504(3) 0.0558(8) Uani 1 1 d . . . . .
H00K H 0.217449 0.405496 0.592288 0.067 Uiso 1 1 calc R . . . .
C00L C 0.1766(4) 0.5013(3) 0.4025(2) 0.0539(8) Uani 1 1 d . . . . .
H00L H 0.110820 0.481125 0.345839 0.065 Uiso 1 1 calc R . . . .
C00M C 0.4968(4) 0.8117(3) 0.2059(3) 0.0635(9) Uani 1 1 d . . . . .
H00M H 0.455637 0.726824 0.181850 0.076 Uiso 1 1 calc R . . . .
C00N C 0.5740(4) 0.9911(3) 0.3398(3) 0.0659(10) Uani 1 1 d . . . . .
H00N H 0.583942 1.027475 0.406436 0.079 Uiso 1 1 calc R . . . .
C00O C 0.7239(5) 0.6824(4) 0.8402(3) 0.0723(11) Uani 1 1 d . . . . .
H00O H 0.704275 0.599570 0.810153 0.087 Uiso 1 1 calc R . . . .
C00P C -0.0130(4) 0.7094(4) 0.2226(3) 0.0711(10) Uani 1 1 d . . . . .
H00P H -0.036333 0.637014 0.173030 0.085 Uiso 1 1 calc R . . . .
C00Q C 0.2497(5) 0.6483(4) 0.8159(3) 0.0739(11) Uani 1 1 d . . . . .
H00Q H 0.245566 0.673986 0.759240 0.089 Uiso 1 1 calc R . . . .
C00R C 0.1515(4) 0.8557(3) 0.3612(3) 0.0702(10) Uani 1 1 d . . . . .
H00R H 0.237294 0.882023 0.406525 0.084 Uiso 1 1 calc R . . . .
C00S C 0.7129(5) 0.8801(4) 0.8371(3) 0.0798(12) Uani 1 1 d . . . . .
H00S H 0.685628 0.931032 0.804594 0.096 Uiso 1 1 calc R . . . .
C00T C 0.3398(5) 0.5367(4) 0.9104(3) 0.0776(12) Uani 1 1 d . . . . .
H00T H 0.395620 0.485797 0.916821 0.093 Uiso 1 1 calc R . . . .
C00U C 0.5426(5) 0.8845(4) 0.1416(3) 0.0779(12) Uani 1 1 d . . . . .
H00U H 0.530624 0.848853 0.074670 0.093 Uiso 1 1 calc R . . . .
C00V C 0.6205(5) 1.0629(4) 0.2765(4) 0.0775(12) Uani 1 1 d . . . . .
H00V H 0.661971 1.147773 0.300724 0.093 Uiso 1 1 calc R . . . .
C00W C 0.0129(5) 0.3054(4) 0.4341(3) 0.0833(13) Uani 1 1 d . . . . .
H00A H 0.032232 0.251097 0.378020 0.125 Uiso 1 1 calc GR . . . .
H00B H -0.076861 0.323469 0.418243 0.125 Uiso 1 1 calc GR . . . .
H00C H -0.001619 0.266804 0.486877 0.125 Uiso 1 1 calc GR . . . .
C00X C 0.6066(5) 1.0114(4) 0.1787(4) 0.0848(13) Uani 1 1 d . . . . .
H00X H 0.639851 1.060908 0.136695 0.102 Uiso 1 1 calc R . . . .
C00Y C 0.8009(5) 0.7328(5) 0.9326(4) 0.0923(15) Uani 1 1 d . . . . .
H00Y H 0.831638 0.683342 0.965062 0.111 Uiso 1 1 calc R . . . .
C00Z C 0.8335(6) 0.8567(6) 0.9779(4) 0.1035(18) Uani 1 1 d . . . . .
H00Z H 0.884633 0.889945 1.040771 0.124 Uiso 1 1 calc R . . . .
C010 C 0.0560(5) 0.9252(4) 0.3656(4) 0.0961(16) Uani 1 1 d . . . . .
H010 H 0.078918 0.999005 0.413561 0.115 Uiso 1 1 calc R . . . .
C011 C 0.7903(6) 0.9292(5) 0.9302(4) 0.1008(16) Uani 1 1 d . . . . .
H011 H 0.812916 1.012437 0.960181 0.121 Uiso 1 1 calc R . . . .
C012 C 0.2628(8) 0.5753(5) 0.9852(3) 0.1045(19) Uani 1 1 d . . . . .
H012 H 0.267563 0.551217 1.042606 0.125 Uiso 1 1 calc R . . . .
C013 C -0.1058(5) 0.7775(5) 0.2299(4) 0.0966(15) Uani 1 1 d . . . . .
H013 H -0.194261 0.750475 0.186855 0.116 Uiso 1 1 calc R . . . .
C014 C -0.0700(5) 0.8870(5) 0.3009(5) 0.0989(16) Uani 1 1 d . . . . .
H014 H -0.132822 0.934727 0.304416 0.119 Uiso 1 1 calc R . . . .
C015 C 0.1795(8) 0.6488(5) 0.9758(4) 0.115(2) Uani 1 1 d . . . . .
H015 H 0.127950 0.674807 1.026943 0.138 Uiso 1 1 calc R . . . .
C016 C 0.1712(7) 0.6844(5) 0.8914(4) 0.1050(18) Uani 1 1 d . . . . .
H016 H 0.112503 0.733172 0.885015 0.126 Uiso 1 1 calc R . . . .
S1 S 0.60933(17) 0.82757(12) 0.46284(10) 0.0940(5) Uani 1 1 d . . . . .
N1 N 0.6645(8) 0.8041(7) 0.6267(6) 0.0378(10) Uani 1 1 d . . . . .
N2 N 0.6289(14) 0.7755(11) 0.6234(10) 0.071(3) Uani 0.75 1 d . . P . .


_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
O003 C00B 1.210(4) . ?
O004 C00F 1.226(4) . ?
C005 C006 1.439(4) . ?
C005 C007 1.416(4) . ?
C005 C00I 1.407(4) . ?
C006 C00A 1.443(5) . ?
C006 C00K 1.395(5) . ?
C007 C008 1.441(4) . ?
C007 C00L 1.404(4) . ?
C008 C00B 1.518(4) . ?
C008 C00C 1.362(4) . ?
C009 C00C 1.485(4) . ?
C009 C00M 1.370(5) . ?
C009 C00N 1.391(5) . ?
C00A C00E 1.359(5) . ?
C00A C00F 1.504(4) . ?
C00B C00D 1.476(5) . ?
C00C S1 1.676(4) . ?
C00D C00P 1.402(5) . ?
C00D C00R 1.385(5) . ?
C00E C00H 1.475(5) . ?
C00E N1 1.707(7) . ?
C00E N2 1.453(13) . ?
C00F C00G 1.473(5) . ?
C00G C00Q 1.380(5) . ?
C00G C00T 1.394(5) . ?
C00H C00O 1.395(5) . ?
C00H C00S 1.394(5) . ?
C00I S1 1.607(4) . ?
C00I N1 1.627(8) . ?
C00I N2 1.430(14) . ?
C00J C00K 1.369(5) . ?
C00J C00L 1.393(5) . ?
C00J C00W 1.522(5) . ?
C00M C00U 1.391(5) . ?
C00N C00V 1.372(5) . ?
C00O C00Y 1.373(6) . ?
C00P C013 1.350(6) . ?
C00Q C016 1.379(6) . ?
C00R C010 1.386(6) . ?
C00S C011 1.382(7) . ?
C00T C012 1.372(7) . ?
C00U C00X 1.394(6) . ?
C00V C00X 1.360(6) . ?
C00Y C00Z 1.389(8) . ?
C00Z C011 1.356(8) . ?
C010 C014 1.351(7) . ?
C012 C015 1.363(9) . ?
C013 C014 1.377(7) . ?
C015 C016 1.370(8) . ?

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
C007 C005 C006 119.8(3) . . ?
C00I C005 C006 119.2(3) . . ?
C00I C005 C007 120.9(3) . . ?
C005 C006 C00A 118.8(3) . . ?
C00K C006 C005 117.9(3) . . ?
C00K C006 C00A 123.2(3) . . ?
C005 C007 C008 119.2(3) . . ?
C00L C007 C005 118.6(3) . . ?
C00L C007 C008 122.2(3) . . ?
C007 C008 C00B 116.7(3) . . ?
C00C C008 C007 122.8(3) . . ?
C00C C008 C00B 120.5(3) . . ?
C00M C009 C00C 120.6(3) . . ?
C00M C009 C00N 119.4(3) . . ?
C00N C009 C00C 120.0(3) . . ?
C006 C00A C00F 117.9(3) . . ?
C00E C00A C006 122.3(3) . . ?
C00E C00A C00F 119.7(3) . . ?
O003 C00B C008 120.1(3) . . ?
O003 C00B C00D 121.5(3) . . ?
C00D C00B C008 118.3(3) . . ?
C008 C00C C009 124.8(3) . . ?
C008 C00C S1 125.8(3) . . ?
C009 C00C S1 109.3(2) . . ?
C00P C00D C00B 117.7(3) . . ?
C00R C00D C00B 123.7(3) . . ?
C00R C00D C00P 118.6(3) . . ?
C00A C00E C00H 124.4(3) . . ?
C00A C00E N1 129.4(4) . . ?
C00A C00E N2 118.9(5) . . ?
C00H C00E N1 106.1(3) . . ?
N2 C00E C00H 116.6(5) . . ?
N2 C00E N1 10.6(6) . . ?
O004 C00F C00A 119.9(3) . . ?
O004 C00F C00G 121.0(3) . . ?
C00G C00F C00A 119.1(3) . . ?
C00Q C00G C00F 120.8(3) . . ?
C00Q C00G C00T 119.3(4) . . ?
C00T C00G C00F 119.8(4) . . ?
C00O C00H C00E 122.8(3) . . ?
C00S C00H C00E 119.0(3) . . ?
C00S C00H C00O 118.2(4) . . ?
C005 C00I S1 127.7(3) . . ?
C005 C00I N1 132.8(4) . . ?
C005 C00I N2 120.4(5) . . ?
S1 C00I N1 99.2(3) . . ?
N2 C00I S1 111.7(5) . . ?
N2 C00I N1 12.5(6) . . ?
C00K C00J C00L 119.4(3) . . ?
C00K C00J C00W 122.1(3) . . ?
C00L C00J C00W 118.4(3) . . ?
C00J C00K C006 122.6(3) . . ?
C00J C00L C007 121.4(3) . . ?
C009 C00M C00U 120.6(4) . . ?
C00V C00N C009 120.1(4) . . ?
C00Y C00O C00H 120.2(4) . . ?
C013 C00P C00D 120.7(4) . . ?
C016 C00Q C00G 119.8(4) . . ?
C00D C00R C010 119.5(4) . . ?
C011 C00S C00H 120.8(4) . . ?
C012 C00T C00G 119.9(5) . . ?
C00M C00U C00X 119.1(4) . . ?
C00X C00V C00N 120.8(4) . . ?
C00V C00X C00U 120.0(4) . . ?
C00O C00Y C00Z 120.7(4) . . ?
C011 C00Z C00Y 119.7(5) . . ?
C014 C010 C00R 120.7(4) . . ?
C00Z C011 C00S 120.4(5) . . ?
C015 C012 C00T 120.4(5) . . ?
C00P C013 C014 120.3(4) . . ?
C010 C014 C013 120.2(4) . . ?
C012 C015 C016 120.3(5) . . ?
C015 C016 C00Q 120.3(5) . . ?
C00I S1 C00C 101.68(18) . . ?
C00I N1 C00E 96.9(4) . . ?
C00I N2 C00E 119.9(7) . . ?

_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 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.764
####################################################################### 
# 
# 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_aks
_database_code_depnum_ccdc_archive 'CCDC 2045976'
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H25 N O S'
_chemical_formula_weight         519.63

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5770(4)
_cell_length_b                   9.7186(3)
_cell_length_c                   21.3735(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9570(10)
_cell_angle_gamma                90.00
_cell_volume                     2748.41(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18167
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         28.33
_reflns_number_total             6620
_reflns_number_gt                3931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1009P)²+0.9145P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6620
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.55798(5) 1.09457(7) 0.86919(5) 0.0695(3) Uani 1 1 d . . .
N1 N 0.40767(13) 1.0117(2) 0.90942(11) 0.0482(5) Uani 1 1 d . . .
C2 C 0.50637(16) 0.8201(2) 0.87914(11) 0.0424(5) Uani 1 1 d . . .
C3 C 0.35242(16) 0.7739(2) 0.91905(12) 0.0461(5) Uani 1 1 d . . .
C4 C 0.59073(16) 0.7767(2) 0.85397(12) 0.0464(5) Uani 1 1 d . . .
C5 C 0.65729(17) 0.8752(2) 0.83127(12) 0.0468(6) Uani 1 1 d . . .
C6 C 0.48439(17) 0.9613(2) 0.88657(12) 0.0473(6) Uani 1 1 d . . .
O1 O 0.41458(15) 0.49807(19) 0.92939(12) 0.0776(7) Uani 1 1 d . . .
C7 C 0.44055(16) 0.7246(2) 0.89908(12) 0.0451(5) Uani 1 1 d . . .
C8 C 0.33872(16) 0.9140(2) 0.92256(12) 0.0457(5) Uani 1 1 d . . .
C9 C 0.73528(18) 0.8184(2) 0.79813(13) 0.0492(6) Uani 1 1 d . . .
C10 C 0.24967(17) 0.9810(2) 0.93999(13) 0.0483(6) Uani 1 1 d . . .
C11 C 0.27270(18) 0.6795(3) 0.93354(15) 0.0562(7) Uani 1 1 d . . .
C12 C 0.46850(19) 0.5833(2) 0.90002(14) 0.0536(6) Uani 1 1 d . . .
C13 C 0.71302(19) 1.1210(3) 0.81639(14) 0.0541(6) Uani 1 1 d . . .
C14 C 0.64821(17) 1.0126(3) 0.83607(13) 0.0505(6) Uani 1 1 d . . .
C15 C 0.5485(2) 0.5415(3) 0.87557(15) 0.0598(7) Uani 1 1 d . . .
H15 H 0.5639 0.4483 0.8749 0.072 Uiso 1 1 calc R . .
C16 C 0.2667(2) 1.0892(3) 0.98342(14) 0.0571(7) Uani 1 1 d . . .
H16 H 0.3326 1.1137 1.0030 0.069 Uiso 1 1 calc R . .
C17 C 0.60680(19) 0.6366(3) 0.85173(14) 0.0578(7) Uani 1 1 d . . .
H17 H 0.6587 0.6049 0.8335 0.069 Uiso 1 1 calc R . .
C18 C 0.15183(19) 0.9484(3) 0.91096(16) 0.0676(8) Uani 1 1 d . . .
H18 H 0.1388 0.8784 0.8806 0.081 Uiso 1 1 calc R . .
C19 C 0.2135(2) 0.6013(3) 0.8845(2) 0.0774(9) Uani 1 1 d . . .
H19 H 0.2259 0.6032 0.8435 0.093 Uiso 1 1 calc R . .
C20 C 0.8318(2) 0.7890(4) 0.83059(16) 0.0757(9) Uani 1 1 d . . .
H20 H 0.8507 0.8051 0.8745 0.091 Uiso 1 1 calc R . .
C21 C 0.8742(3) 0.7100(4) 0.7347(2) 0.0893(11) Uani 1 1 d . . .
H21 H 0.9209 0.6743 0.7131 0.107 Uiso 1 1 calc R . .
C22 C 0.1873(3) 1.1604(3) 0.99771(16) 0.0736(9) Uani 1 1 d . . .
H22 H 0.1995 1.2331 1.0267 0.088 Uiso 1 1 calc R . .
C1 C 0.4385(3) 0.3583(3) 0.93578(17) 0.0731(9) Uani 1 1 d . . .
H1A H 0.4269 0.3166 0.8940 0.110 Uiso 1 1 calc R . .
H1B H 0.3967 0.3144 0.9607 0.110 Uiso 1 1 calc R . .
H1C H 0.5083 0.3477 0.9570 0.110 Uiso 1 1 calc R . .
C23 C 0.0725(2) 1.0193(4) 0.9266(2) 0.0846(11) Uani 1 1 d . . .
H23 H 0.0063 0.9944 0.9077 0.102 Uiso 1 1 calc R . .
C24 C 0.0898(3) 1.1243(4) 0.9692(2) 0.0871(11) Uani 1 1 d . . .
H24 H 0.0359 1.1719 0.9791 0.105 Uiso 1 1 calc R . .
C25 C 0.2525(2) 0.6760(3) 0.99386(18) 0.0752(9) Uani 1 1 d . . .
H25 H 0.2911 0.7281 1.0270 0.090 Uiso 1 1 calc R . .
C26 C 0.6702(3) 1.2175(4) 0.77038(16) 0.0782(9) Uani 1 1 d . . .
H26 H 0.6023 1.2102 0.7498 0.094 Uiso 1 1 calc R . .
C27 C 0.7278(3) 1.3249(4) 0.75485(18) 0.0921(11) Uani 1 1 d . . .
H27 H 0.6986 1.3892 0.7240 0.111 Uiso 1 1 calc R . .
C28 C 0.7096(3) 0.7907(4) 0.73401(16) 0.0882(11) Uani 1 1 d . . .
H28 H 0.6442 0.8088 0.7111 0.106 Uiso 1 1 calc R . .
C29 C 0.1362(3) 0.5210(4) 0.8973(3) 0.1066(15) Uani 1 1 d . . .
H29 H 0.0970 0.4686 0.8645 0.128 Uiso 1 1 calc R . .
C30 C 0.8275(3) 1.3361(4) 0.7850(2) 0.0893(11) Uani 1 1 d . . .
H30 H 0.8666 1.4064 0.7737 0.107 Uiso 1 1 calc R . .
C31 C 0.9022(2) 0.7355(4) 0.7987(2) 0.0917(11) Uani 1 1 d . . .
H31 H 0.9679 0.7173 0.8211 0.110 Uiso 1 1 calc R . .
C32 C 0.8692(2) 1.2452(4) 0.8311(2) 0.0985(13) Uani 1 1 d . . .
H32 H 0.9368 1.2541 0.8520 0.118 Uiso 1 1 calc R . .
C33 C 0.1743(3) 0.5941(4) 1.0051(3) 0.1069(15) Uani 1 1 d . . .
H33 H 0.1607 0.5911 1.0458 0.128 Uiso 1 1 calc R . .
C34 C 0.1168(3) 0.5174(4) 0.9559(4) 0.1208(19) Uani 1 1 d . . .
H34 H 0.0644 0.4630 0.9636 0.145 Uiso 1 1 calc R . .
C35 C 0.8119(2) 1.1387(4) 0.8476(2) 0.0868(11) Uani 1 1 d . . .
H35 H 0.8410 1.0785 0.8803 0.104 Uiso 1 1 calc R . .
C36 C 0.7788(4) 0.7364(5) 0.7023(2) 0.1030(13) Uani 1 1 d . . .
H36 H 0.7596 0.7180 0.6586 0.124 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.727(2) . ?
S1 C14 1.739(2) . ?
N1 C6 1.338(3) . ?
N1 C8 1.405(3) . ?
C2 C7 1.418(3) . ?
C2 C6 1.421(3) . ?
C2 C4 1.434(3) . ?
C3 C8 1.378(3) . ?
C3 C7 1.440(3) . ?
C3 C11 1.503(3) . ?
C4 C17 1.382(3) . ?
C4 C5 1.472(3) . ?
C5 C14 1.347(3) . ?
C5 C9 1.505(3) . ?
O1 C12 1.350(3) . ?
O1 C1 1.396(3) . ?
C7 C12 1.424(3) . ?
C8 C10 1.492(3) . ?
C9 C28 1.363(4) . ?
C9 C20 1.369(4) . ?
C10 C18 1.371(4) . ?
C10 C16 1.387(4) . ?
C11 C25 1.377(4) . ?
C11 C19 1.394(4) . ?
C12 C15 1.369(4) . ?
C13 C35 1.369(4) . ?
C13 C26 1.389(4) . ?
C13 C14 1.493(3) . ?
C15 C17 1.386(4) . ?
C16 C22 1.372(4) . ?
C18 C23 1.382(4) . ?
C19 C29 1.384(5) . ?
C20 C31 1.392(4) . ?
C21 C36 1.349(6) . ?
C21 C31 1.360(5) . ?
C22 C24 1.373(5) . ?
C23 C24 1.352(5) . ?
C25 C33 1.390(5) . ?
C26 C27 1.389(5) . ?
C27 C30 1.366(5) . ?
C28 C36 1.380(5) . ?
C29 C34 1.338(7) . ?
C30 C32 1.351(5) . ?
C32 C35 1.387(4) . ?
C33 C34 1.379(7) . ?

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
C6 S1 C14 103.78(12) . . ?
C6 N1 C8 115.70(19) . . ?
C7 C2 C6 115.9(2) . . ?
C7 C2 C4 122.0(2) . . ?
C6 C2 C4 122.1(2) . . ?
C8 C3 C7 118.5(2) . . ?
C8 C3 C11 118.6(2) . . ?
C7 C3 C11 122.8(2) . . ?
C17 C4 C2 116.7(2) . . ?
C17 C4 C5 121.1(2) . . ?
C2 C4 C5 122.3(2) . . ?
C14 C5 C4 123.1(2) . . ?
C14 C5 C9 119.1(2) . . ?
C4 C5 C9 117.7(2) . . ?
N1 C6 C2 126.5(2) . . ?
N1 C6 S1 109.82(17) . . ?
C2 C6 S1 123.67(18) . . ?
C12 O1 C1 120.3(2) . . ?
C2 C7 C12 116.8(2) . . ?
C2 C7 C3 119.5(2) . . ?
C12 C7 C3 123.6(2) . . ?
C3 C8 N1 123.5(2) . . ?
C3 C8 C10 124.8(2) . . ?
N1 C8 C10 111.64(19) . . ?
C28 C9 C20 117.9(3) . . ?
C28 C9 C5 119.8(2) . . ?
C20 C9 C5 122.2(2) . . ?
C18 C10 C16 118.5(2) . . ?
C18 C10 C8 122.9(2) . . ?
C16 C10 C8 118.4(2) . . ?
C25 C11 C19 119.2(3) . . ?
C25 C11 C3 120.8(3) . . ?
C19 C11 C3 119.9(3) . . ?
O1 C12 C15 123.7(2) . . ?
O1 C12 C7 115.3(2) . . ?
C15 C12 C7 120.8(2) . . ?
C35 C13 C26 118.0(3) . . ?
C35 C13 C14 121.8(3) . . ?
C26 C13 C14 119.8(2) . . ?
C5 C14 C13 127.5(2) . . ?
C5 C14 S1 124.7(2) . . ?
C13 C14 S1 107.75(17) . . ?
C12 C15 C17 120.7(2) . . ?
C22 C16 C10 120.6(3) . . ?
C4 C17 C15 122.5(2) . . ?
C10 C18 C23 120.3(3) . . ?
C29 C19 C11 119.7(4) . . ?
C9 C20 C31 120.9(3) . . ?
C36 C21 C31 120.0(3) . . ?
C16 C22 C24 120.0(3) . . ?
C24 C23 C18 120.8(3) . . ?
C23 C24 C22 119.8(3) . . ?
C11 C25 C33 119.7(4) . . ?
C13 C26 C27 120.5(3) . . ?
C30 C27 C26 119.9(3) . . ?
C9 C28 C36 121.4(3) . . ?
C34 C29 C19 121.1(4) . . ?
C32 C30 C27 120.1(3) . . ?
C21 C31 C20 119.6(3) . . ?
C30 C32 C35 120.4(3) . . ?
C34 C33 C25 120.2(4) . . ?
C29 C34 C33 120.2(4) . . ?
C13 C35 C32 121.0(3) . . ?
C21 C36 C28 120.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full ACTA50
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_aks230_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2045977'
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_audit_creation_date             2020-11-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H21 Cl4 N O2 S'
_chemical_formula_sum            'C37 H21 Cl4 N O2 S'
_chemical_formula_weight         685.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0387(7)
_cell_length_b                   12.2872(11)
_cell_length_c                   15.4499(13)
_cell_angle_alpha                70.572(4)
_cell_angle_beta                 83.642(3)
_cell_angle_gamma                86.486(4)
_cell_volume                     1607.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0792 before and 0.0504 after correction. The Ratio of minimum to maximum transmission is 0.9340. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67192
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5708
_reflns_number_total             7393
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.030
_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)+(0.1180P)²+2.3646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2330
_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. Others
 Fixed Sof: N1(0.5) N2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00G(H00G), C00N(H00N), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010),
 C011(H011), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017)
3.b Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl01 Cl -0.11465(11) 0.56207(9) 0.74352(6) 0.0576(3) Uani 1 1 d . . . . .
Cl02 Cl 1.00396(12) 0.26164(11) -0.10445(8) 0.0700(3) Uani 1 1 d . . . . .
S1 S 0.48929(15) 0.29051(9) 0.37475(8) 0.0663(3) Uani 1 1 d . . . . .
Cl04 Cl 0.79410(16) -0.20025(9) 0.31835(12) 0.0885(4) Uani 1 1 d . . . . .
Cl05 Cl 0.1728(2) 1.13755(13) 0.32077(16) 0.1171(6) Uani 1 1 d . . . . .
O007 O 0.6508(3) 0.8986(2) 0.05114(18) 0.0620(8) Uani 1 1 d . . . . .
O008 O 0.6781(3) 0.7910(3) -0.04143(17) 0.0623(7) Uani 1 1 d . . . . .
C009 C 0.5881(3) 0.7036(3) 0.11555(19) 0.0355(6) Uani 1 1 d . . . . .
C00A C 0.5811(3) 0.4969(3) 0.1938(2) 0.0350(6) Uani 1 1 d . . . . .
C00B C 0.2109(3) 0.5699(3) 0.4980(2) 0.0355(6) Uani 1 1 d . . . . .
C00C C 0.6262(3) 0.5911(3) 0.1175(2) 0.0367(6) Uani 1 1 d . . . . .
H00C H 0.682485 0.578901 0.067256 0.044 Uiso 1 1 calc R . . . .
C00D C 0.4923(3) 0.5183(3) 0.26937(19) 0.0346(6) Uani 1 1 d . . . . .
C00E C 0.3135(3) 0.5615(3) 0.4179(2) 0.0361(6) Uani 1 1 d . . . . .
C00F C 0.5010(3) 0.7248(3) 0.1886(2) 0.0370(6) Uani 1 1 d . . . . .
H00F H 0.477342 0.800403 0.186237 0.044 Uiso 1 1 calc R . . . .
C00G C 0.2362(4) 0.4971(3) 0.5864(2) 0.0393(7) Uani 1 1 d . . . . .
H00G H 0.320313 0.448548 0.594434 0.047 Uiso 1 1 calc R . . . .
C00H C 0.4487(3) 0.6329(3) 0.26558(19) 0.0339(6) Uani 1 1 d . . . . .
C00I C 0.6431(4) 0.8005(3) 0.0327(2) 0.0437(7) Uani 1 1 d . . . . .
C00J C 0.6289(3) 0.3799(3) 0.1984(2) 0.0386(7) Uani 1 1 d . . . . .
C00K C 0.7246(4) 0.3604(3) 0.1193(2) 0.0379(6) Uani 1 1 d . . . . .
C00L C 0.3553(3) 0.6532(3) 0.3410(2) 0.0371(6) Uani 1 1 d . . . . .
C00M C 0.3115(4) 0.7743(3) 0.3351(2) 0.0393(7) Uani 1 1 d . . . . .
C00N C 0.1385(4) 0.4958(3) 0.6621(2) 0.0448(7) Uani 1 1 d . . . . .
H00N H 0.156825 0.447565 0.720798 0.054 Uiso 1 1 calc R . . . .
C00O C 0.6458(4) 0.1668(3) 0.2843(2) 0.0423(7) Uani 1 1 d . . . . .
C00P C 0.5958(4) 0.2872(3) 0.2748(2) 0.0393(7) Uani 1 1 d . . . . .
C00Q C 0.6662(4) 0.3696(3) 0.0380(2) 0.0456(7) Uani 1 1 d . . . . .
H00Q H 0.567715 0.394294 0.030239 0.055 Uiso 1 1 calc R . . . .
C00R C 0.0832(4) 0.6402(3) 0.4881(2) 0.0476(8) Uani 1 1 d . . . . .
H00R H 0.063859 0.688691 0.429660 0.057 Uiso 1 1 calc R . . . .
C00S C 0.7531(4) 0.3424(3) -0.0321(2) 0.0507(8) Uani 1 1 d . . . . .
H00S H 0.713955 0.349558 -0.086982 0.061 Uiso 1 1 calc R . . . .
C00T C 0.0131(4) 0.5674(3) 0.6492(2) 0.0402(7) Uani 1 1 d . . . . .
C00U C -0.0155(4) 0.6396(3) 0.5632(2) 0.0494(8) Uani 1 1 d . . . . .
H00U H -0.100280 0.687422 0.555496 0.059 Uiso 1 1 calc R . . . .
C00V C 0.2107(4) 0.8376(3) 0.2747(2) 0.0503(8) Uani 1 1 d . . . . .
H00V H 0.171511 0.804812 0.236199 0.060 Uiso 1 1 calc R . . . .
C00W C 0.8981(4) 0.3046(3) -0.0193(2) 0.0483(8) Uani 1 1 d . . . . .
C00X C 0.6064(5) 0.1130(3) 0.2248(3) 0.0524(9) Uani 1 1 d . . . . .
H00X H 0.547738 0.152828 0.177788 0.063 Uiso 1 1 calc R . . . .
C00Y C 0.4478(4) 0.4306(3) 0.3525(2) 0.0511(9) Uani 1 1 d . . . . .
C00Z C 0.8719(4) 0.3256(4) 0.1292(3) 0.0529(9) Uani 1 1 d . . . . .
H00Z H 0.912554 0.321146 0.183022 0.064 Uiso 1 1 calc R . . . .
C010 C 0.3700(4) 0.8253(3) 0.3910(2) 0.0501(8) Uani 1 1 d . . . . .
H010 H 0.438278 0.784350 0.431547 0.060 Uiso 1 1 calc R . . . .
C011 C 0.6534(5) 0.0005(3) 0.2347(3) 0.0588(10) Uani 1 1 d . . . . .
H011 H 0.627706 -0.035159 0.194201 0.071 Uiso 1 1 calc R . . . .
C012 C 0.7386(4) -0.0578(3) 0.3053(3) 0.0559(9) Uani 1 1 d . . . . .
C013 C 0.9600(4) 0.2972(4) 0.0600(3) 0.0594(10) Uani 1 1 d . . . . .
H013 H 1.058996 0.273570 0.067053 0.071 Uiso 1 1 calc R . . . .
C014 C 0.7309(5) 0.1057(3) 0.3548(3) 0.0590(10) Uani 1 1 d . . . . .
H014 H 0.757721 0.140694 0.395458 0.071 Uiso 1 1 calc R . . . .
C015 C 0.1675(5) 0.9494(4) 0.2710(3) 0.0615(10) Uani 1 1 d . . . . .
H015 H 0.099565 0.991394 0.230626 0.074 Uiso 1 1 calc R . . . .
C016 C 0.3272(5) 0.9372(4) 0.3866(3) 0.0641(11) Uani 1 1 d . . . . .
H016 H 0.366956 0.971576 0.423875 0.077 Uiso 1 1 calc R . . . .
C017 C 0.7767(5) -0.0081(4) 0.3654(3) 0.0676(11) Uani 1 1 d . . . . .
H017 H 0.832918 -0.049412 0.413248 0.081 Uiso 1 1 calc R . . . .
C018 C 0.2264(5) 0.9964(3) 0.3274(3) 0.0632(11) Uani 1 1 d . . . . .
C019 C 0.7131(7) 0.9946(4) -0.0235(4) 0.0955(19) Uani 1 1 d . . . . .
H01A H 0.659674 1.007656 -0.076516 0.143 Uiso 1 1 calc GR . . . .
H01B H 0.816045 0.977691 -0.038335 0.143 Uiso 1 1 calc GR . . . .
H01C H 0.705260 1.062379 -0.005334 0.143 Uiso 1 1 calc GR . . . .
N1 N 0.3689(4) 0.4097(4) 0.4438(2) 0.0062(7) Uiso 0.5 1 d . . P . .
N2 N 0.3609(4) 0.4524(4) 0.4251(3) 0.0177(8) Uiso 0.5 1 d . . P . .


_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
Cl01 C00T 1.741(3) . ?
Cl02 C00W 1.745(3) . ?
S1 C00P 1.738(3) . ?
S1 C00Y 1.667(4) . ?
Cl04 C012 1.742(4) . ?
Cl05 C018 1.744(4) . ?
O007 C00I 1.335(5) . ?
O007 C019 1.439(5) . ?
O008 C00I 1.195(4) . ?
C009 C00C 1.395(4) . ?
C009 C00F 1.391(4) . ?
C009 C00I 1.491(4) . ?
C00A C00C 1.393(4) . ?
C00A C00D 1.431(4) . ?
C00A C00J 1.456(4) . ?
C00B C00E 1.490(4) . ?
C00B C00G 1.396(4) . ?
C00B C00R 1.389(4) . ?
C00C H00C 0.9300 . ?
C00D C00H 1.423(4) . ?
C00D C00Y 1.410(4) . ?
C00E C00L 1.373(4) . ?
C00E N1 1.823(5) . ?
C00E N2 1.355(6) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.401(4) . ?
C00G H00G 0.9300 . ?
C00G C00N 1.382(4) . ?
C00H C00L 1.444(4) . ?
C00J C00K 1.495(4) . ?
C00J C00P 1.360(5) . ?
C00K C00Q 1.384(5) . ?
C00K C00Z 1.383(5) . ?
C00L C00M 1.491(4) . ?
C00M C00V 1.388(5) . ?
C00M C010 1.385(5) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.382(5) . ?
C00O C00P 1.484(4) . ?
C00O C00X 1.382(5) . ?
C00O C014 1.383(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.386(5) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.381(5) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.376(5) . ?
C00T C00U 1.373(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C015 1.388(5) . ?
C00W C013 1.376(5) . ?
C00X H00X 0.9300 . ?
C00X C011 1.385(5) . ?
C00Y N1 1.457(5) . ?
C00Y N2 1.388(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.387(5) . ?
C010 H010 0.9300 . ?
C010 C016 1.387(6) . ?
C011 H011 0.9300 . ?
C011 C012 1.376(6) . ?
C012 C017 1.352(6) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C017 1.395(5) . ?
C015 H015 0.9300 . ?
C015 C018 1.362(7) . ?
C016 H016 0.9300 . ?
C016 C018 1.362(7) . ?
C017 H017 0.9300 . ?
C019 H01A 0.9600 . ?
C019 H01B 0.9600 . ?
C019 H01C 0.9600 . ?
N1 N2 0.512(4) . ?

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
C00Y S1 C00P 102.96(17) . . ?
C00I O007 C019 115.8(3) . . ?
C00C C009 C00I 118.0(3) . . ?
C00F C009 C00C 121.1(3) . . ?
C00F C009 C00I 120.9(3) . . ?
C00C C00A C00D 118.3(3) . . ?
C00C C00A C00J 120.8(3) . . ?
C00D C00A C00J 120.8(3) . . ?
C00G C00B C00E 119.0(3) . . ?
C00R C00B C00E 122.8(3) . . ?
C00R C00B C00G 118.0(3) . . ?
C009 C00C H00C 119.6 . . ?
C00A C00C C009 120.8(3) . . ?
C00A C00C H00C 119.6 . . ?
C00H C00D C00A 120.7(3) . . ?
C00Y C00D C00A 123.5(3) . . ?
C00Y C00D C00H 115.8(3) . . ?
C00B C00E N1 106.7(2) . . ?
C00L C00E C00B 124.8(3) . . ?
C00L C00E N1 128.5(3) . . ?
N2 C00E C00B 114.0(3) . . ?
N2 C00E C00L 121.2(3) . . ?
N2 C00E N1 7.6(2) . . ?
C009 C00F H00F 119.8 . . ?
C009 C00F C00H 120.3(3) . . ?
C00H C00F H00F 119.8 . . ?
C00B C00G H00G 119.4 . . ?
C00N C00G C00B 121.2(3) . . ?
C00N C00G H00G 119.4 . . ?
C00D C00H C00L 120.2(3) . . ?
C00F C00H C00D 118.7(3) . . ?
C00F C00H C00L 121.1(3) . . ?
O007 C00I C009 112.2(3) . . ?
O008 C00I O007 124.0(3) . . ?
O008 C00I C009 123.8(3) . . ?
C00A C00J C00K 119.6(3) . . ?
C00P C00J C00A 122.1(3) . . ?
C00P C00J C00K 118.2(3) . . ?
C00Q C00K C00J 121.2(3) . . ?
C00Z C00K C00J 119.6(3) . . ?
C00Z C00K C00Q 119.1(3) . . ?
C00E C00L C00H 119.5(3) . . ?
C00E C00L C00M 121.4(3) . . ?
C00H C00L C00M 119.0(3) . . ?
C00V C00M C00L 121.0(3) . . ?
C010 C00M C00L 120.3(3) . . ?
C010 C00M C00V 118.7(3) . . ?
C00G C00N H00N 120.5 . . ?
C00T C00N C00G 118.9(3) . . ?
C00T C00N H00N 120.5 . . ?
C00X C00O C00P 121.2(3) . . ?
C00X C00O C014 119.0(3) . . ?
C014 C00O C00P 119.8(3) . . ?
C00J C00P S1 125.8(2) . . ?
C00J C00P C00O 124.3(3) . . ?
C00O C00P S1 109.9(2) . . ?
C00K C00Q H00Q 119.7 . . ?
C00K C00Q C00S 120.6(3) . . ?
C00S C00Q H00Q 119.7 . . ?
C00B C00R H00R 119.3 . . ?
C00U C00R C00B 121.4(3) . . ?
C00U C00R H00R 119.3 . . ?
C00Q C00S H00S 120.5 . . ?
C00W C00S C00Q 119.1(3) . . ?
C00W C00S H00S 120.5 . . ?
C00N C00T Cl01 119.3(2) . . ?
C00U C00T Cl01 119.3(3) . . ?
C00U C00T C00N 121.3(3) . . ?
C00R C00U H00U 120.4 . . ?
C00T C00U C00R 119.1(3) . . ?
C00T C00U H00U 120.4 . . ?
C00M C00V H00V 119.6 . . ?
C00M C00V C015 120.8(4) . . ?
C015 C00V H00V 119.6 . . ?
C00S C00W Cl02 119.1(3) . . ?
C013 C00W Cl02 119.4(3) . . ?
C013 C00W C00S 121.5(3) . . ?
C00O C00X H00X 119.7 . . ?
C00O C00X C011 120.6(4) . . ?
C011 C00X H00X 119.7 . . ?
C00D C00Y S1 124.8(3) . . ?
C00D C00Y N1 143.4(4) . . ?
N1 C00Y S1 91.8(2) . . ?
N2 C00Y S1 112.2(3) . . ?
N2 C00Y C00D 123.0(4) . . ?
N2 C00Y N1 20.56(19) . . ?
C00K C00Z H00Z 119.5 . . ?
C00K C00Z C013 121.0(3) . . ?
C013 C00Z H00Z 119.5 . . ?
C00M C010 H010 119.9 . . ?
C00M C010 C016 120.3(4) . . ?
C016 C010 H010 119.9 . . ?
C00X C011 H011 120.4 . . ?
C012 C011 C00X 119.1(4) . . ?
C012 C011 H011 120.4 . . ?
C011 C012 Cl04 118.7(3) . . ?
C017 C012 Cl04 119.7(3) . . ?
C017 C012 C011 121.6(3) . . ?
C00W C013 C00Z 118.7(3) . . ?
C00W C013 H013 120.7 . . ?
C00Z C013 H013 120.7 . . ?
C00O C014 H014 119.8 . . ?
C00O C014 C017 120.4(4) . . ?
C017 C014 H014 119.8 . . ?
C00V C015 H015 120.5 . . ?
C018 C015 C00V 118.9(4) . . ?
C018 C015 H015 120.5 . . ?
C010 C016 H016 120.2 . . ?
C018 C016 C010 119.6(4) . . ?
C018 C016 H016 120.2 . . ?
C012 C017 C014 119.3(4) . . ?
C012 C017 H017 120.3 . . ?
C014 C017 H017 120.3 . . ?
C015 C018 Cl05 118.3(4) . . ?
C015 C018 C016 121.8(4) . . ?
C016 C018 Cl05 119.9(4) . . ?
O007 C019 H01A 109.5 . . ?
O007 C019 H01B 109.5 . . ?
O007 C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C00Y N1 C00E 92.2(3) . . ?
N2 N1 C00E 20.4(6) . . ?
N2 N1 C00Y 72.1(7) . . ?
C00E N2 C00Y 120.2(4) . . ?
N1 N2 C00E 152.0(8) . . ?
N1 N2 C00Y 87.3(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
