# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_dg462
_database_code_depnum_ccdc_archive 'CCDC 1826670'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 N2 S'
_chemical_formula_sum            'C50 H36 N2 O2 S'
_chemical_formula_weight         728.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.4729(6)
_cell_length_b                   11.6041(5)
_cell_length_c                   24.7449(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.034(2)
_cell_angle_gamma                90
_cell_volume                     3839.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            87810
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         1.658
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9076
_reflns_number_total             11714
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         11714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.016
_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)+(0.0500P)²+1.3979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1140
_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:
 C005(H005), C006(H006), C009(H009), C00A(H00A), C00D(H00D), C00F(H00F),
 C00H(H00H), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 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), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.76303(3) 0.87618(3) 0.53536(2) 0.02673(8) Uani 1 1 d . . . . .
N002 N 0.23123(7) 0.76426(9) 0.33597(4) 0.0186(2) Uani 1 1 d . . . . .
N003 N 0.86192(8) 0.38208(9) 0.30563(4) 0.0209(2) Uani 1 1 d . . . . .
C004 C 0.51293(8) 0.65243(10) 0.41221(4) 0.0137(2) Uani 1 1 d . . . . .
C005 C 0.33495(8) 0.62214(10) 0.38859(4) 0.0167(2) Uani 1 1 d . . . . .
H005 H 0.277119 0.576133 0.390403 0.020 Uiso 1 1 calc R . . . .
C006 C 0.77001(8) 0.59973(10) 0.39680(4) 0.0166(2) Uani 1 1 d . . . . .
H006 H 0.791746 0.671191 0.412834 0.020 Uiso 1 1 calc R . . . .
C007 C 0.64744(8) 0.66406(10) 0.49060(4) 0.0150(2) Uani 1 1 d . . . . .
C008 C 0.21759(8) 0.79160(10) 0.27967(4) 0.0160(2) Uani 1 1 d . . . . .
C009 C 0.41287(9) 0.79056(10) 0.35533(4) 0.0175(2) Uani 1 1 d . . . . .
H009 H 0.408310 0.859912 0.334776 0.021 Uiso 1 1 calc R . . . .
C00A C 0.42703(8) 0.58590(10) 0.41478(4) 0.0160(2) Uani 1 1 d . . . . .
H00A H 0.431565 0.515505 0.434533 0.019 Uiso 1 1 calc R . . . .
C00B C 0.67779(8) 0.55401(10) 0.40699(4) 0.0142(2) Uani 1 1 d . . . . .
C00C C 0.92278(9) 0.45255(10) 0.27520(5) 0.0179(2) Uani 1 1 d . . . . .
C00D C 0.64705(8) 0.45007(10) 0.38175(4) 0.0163(2) Uani 1 1 d . . . . .
H00D H 0.583919 0.418627 0.387157 0.020 Uiso 1 1 calc R . . . .
C00E C 0.61335(8) 0.62022(10) 0.44094(4) 0.0136(2) Uani 1 1 d . . . . .
C00F C 0.83009(8) 0.54280(10) 0.36380(5) 0.0175(2) Uani 1 1 d . . . . .
H00F H 0.892274 0.575571 0.357532 0.021 Uiso 1 1 calc R . . . .
C00G C 0.75019(8) 0.64092(10) 0.51795(4) 0.0167(2) Uani 1 1 d . . . . .
C00H C 0.27127(8) 0.73043(11) 0.24404(5) 0.0183(2) Uani 1 1 d . . . . .
H00H H 0.316554 0.671607 0.257750 0.022 Uiso 1 1 calc R . . . .
C00I C 0.58834(9) 0.74813(10) 0.51943(4) 0.0172(2) Uani 1 1 d . . . . .
C00J C 0.32721(8) 0.72518(10) 0.35985(4) 0.0158(2) Uani 1 1 d . . . . .
C00K C 0.87283(8) 0.26102(10) 0.30349(5) 0.0182(2) Uani 1 1 d . . . . .
C00L C 0.70714(9) 0.39163(10) 0.34880(5) 0.0181(2) Uani 1 1 d . . . . .
H00L H 0.685201 0.320504 0.332482 0.022 Uiso 1 1 calc R . . . .
C00M C 0.79996(8) 0.43756(10) 0.33968(4) 0.0164(2) Uani 1 1 d . . . . .
C00N C 0.50490(8) 0.75351(10) 0.38113(4) 0.0164(2) Uani 1 1 d . . . . .
H00N H 0.563211 0.797527 0.377587 0.020 Uiso 1 1 calc R . . . .
C00O C 1.08528(9) 0.51239(11) 0.25456(5) 0.0209(2) Uani 1 1 d . . . . .
H00O H 1.156092 0.506614 0.260783 0.025 Uiso 1 1 calc R . . . .
C00P C 0.79151(9) 0.52991(11) 0.52242(5) 0.0196(2) Uani 1 1 d . . . . .
H00P H 0.751985 0.465740 0.509194 0.024 Uiso 1 1 calc R . . . .
C00Q C 0.15228(8) 0.87919(11) 0.25906(5) 0.0187(2) Uani 1 1 d . . . . .
H00Q H 0.116921 0.922763 0.283000 0.022 Uiso 1 1 calc R . . . .
C00R C 0.15612(9) 0.78182(10) 0.37053(5) 0.0172(2) Uani 1 1 d . . . . .
C00S C 1.04066(9) 0.58920(11) 0.21579(5) 0.0216(2) Uani 1 1 d . . . . .
H00S H 1.080686 0.635703 0.195426 0.026 Uiso 1 1 calc R . . . .
C00T C 1.02675(9) 0.44406(11) 0.28423(5) 0.0203(2) Uani 1 1 d . . . . .
H00T H 1.057526 0.391622 0.310627 0.024 Uiso 1 1 calc R . . . .
C00U C 0.19196(10) 0.84098(12) 0.16801(5) 0.0233(3) Uani 1 1 d . . . . .
H00U H 0.182561 0.857316 0.130106 0.028 Uiso 1 1 calc R . . . .
C00V C 0.13918(9) 0.90242(11) 0.20355(5) 0.0218(2) Uani 1 1 d . . . . .
H00V H 0.093678 0.960887 0.189674 0.026 Uiso 1 1 calc R . . . .
C00W C 0.80919(9) 0.73349(11) 0.53984(5) 0.0204(2) Uani 1 1 d . . . . .
C00X C 0.25853(9) 0.75552(11) 0.18850(5) 0.0212(2) Uani 1 1 d . . . . .
H00X H 0.295493 0.714051 0.164571 0.025 Uiso 1 1 calc R . . . .
C00Y C -0.01758(10) 0.78767(11) 0.38582(6) 0.0246(3) Uani 1 1 d . . . . .
H00Y H -0.086274 0.779597 0.372213 0.030 Uiso 1 1 calc R . . . .
C00Z C 0.05489(9) 0.76608(10) 0.35146(5) 0.0195(2) Uani 1 1 d . . . . .
H00Z H 0.035612 0.740748 0.315182 0.023 Uiso 1 1 calc R . . . .
C010 C 0.89650(10) 0.20989(11) 0.25531(5) 0.0238(3) Uani 1 1 d . . . . .
H010 H 0.902015 0.256350 0.224208 0.029 Uiso 1 1 calc R . . . .
C011 C 0.48789(9) 0.73090(11) 0.52728(5) 0.0203(2) Uani 1 1 d . . . . .
H011 H 0.456138 0.660047 0.516474 0.024 Uiso 1 1 calc R . . . .
C012 C 0.18289(10) 0.81471(11) 0.42482(5) 0.0228(2) Uani 1 1 d . . . . .
H012 H 0.251376 0.824729 0.438468 0.027 Uiso 1 1 calc R . . . .
C013 C 0.87755(9) 0.52980(12) 0.23681(5) 0.0225(2) Uani 1 1 d . . . . .
H013 H 0.806763 0.536369 0.230951 0.027 Uiso 1 1 calc R . . . .
C014 C 0.93670(10) 0.59735(12) 0.20708(5) 0.0245(3) Uani 1 1 d . . . . .
H014 H 0.905950 0.649557 0.180568 0.029 Uiso 1 1 calc R . . . .
C015 C 0.88971(10) 0.51230(13) 0.54598(5) 0.0265(3) Uani 1 1 d . . . . .
H015 H 0.917112 0.436774 0.548311 0.032 Uiso 1 1 calc R . . . .
C016 C 0.86371(9) 0.19091(11) 0.34860(5) 0.0216(2) Uani 1 1 d . . . . .
H016 H 0.846962 0.223998 0.381416 0.026 Uiso 1 1 calc R . . . .
C017 C 0.63487(10) 0.85036(11) 0.53970(5) 0.0211(2) Uani 1 1 d . . . . .
C018 C 0.87921(10) 0.07251(12) 0.34538(6) 0.0272(3) Uani 1 1 d . . . . .
H018 H 0.873097 0.025292 0.376166 0.033 Uiso 1 1 calc R . . . .
C019 C 0.43416(10) 0.81608(12) 0.55067(5) 0.0263(3) Uani 1 1 d . . . . .
H019 H 0.365940 0.803547 0.555085 0.032 Uiso 1 1 calc R . . . .
C01A C 0.91191(10) 0.09186(12) 0.25279(6) 0.0281(3) Uani 1 1 d . . . . .
H01A H 0.928336 0.058263 0.220022 0.034 Uiso 1 1 calc R . . . .
C01B C 0.90752(10) 0.71576(13) 0.56385(5) 0.0270(3) Uani 1 1 d . . . . .
H01B H 0.946699 0.779005 0.578552 0.032 Uiso 1 1 calc R . . . .
C01C C 0.48013(12) 0.91951(13) 0.56759(5) 0.0310(3) Uani 1 1 d . . . . .
H01C H 0.442685 0.978752 0.582202 0.037 Uiso 1 1 calc R . . . .
C01D C 0.94744(10) 0.60593(14) 0.56608(5) 0.0302(3) Uani 1 1 d . . . . .
H01D H 1.014813 0.594227 0.581460 0.036 Uiso 1 1 calc R . . . .
C01E C 0.58059(11) 0.93590(12) 0.56308(5) 0.0289(3) Uani 1 1 d . . . . .
H01E H 0.612707 1.005306 0.575868 0.035 Uiso 1 1 calc R . . . .
C01F C 0.10930(11) 0.83275(13) 0.45885(5) 0.0295(3) Uani 1 1 d . . . . .
H01F H 0.128162 0.853585 0.495808 0.035 Uiso 1 1 calc R . . . .
C01G C 0.90358(10) 0.02262(12) 0.29753(6) 0.0300(3) Uani 1 1 d . . . . .
H01G H 0.914366 -0.058104 0.295639 0.036 Uiso 1 1 calc R . . . .
C01H C 0.00873(11) 0.82065(12) 0.43943(6) 0.0300(3) Uani 1 1 d . . . . .
H01H H -0.041253 0.834791 0.462559 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00W 1.7674(14) . ?
S001 C017 1.7687(13) . ?
N002 C008 1.4186(14) . ?
N002 C00J 1.4283(14) . ?
N002 C00R 1.4172(14) . ?
N003 C00C 1.4350(15) . ?
N003 C00K 1.4141(15) . ?
N003 C00M 1.4119(14) . ?
C004 C00A 1.3991(15) . ?
C004 C00E 1.4967(15) . ?
C004 C00N 1.3995(16) . ?
C005 H005 0.9500 . ?
C005 C00A 1.3925(15) . ?
C005 C00J 1.3887(16) . ?
C006 H006 0.9500 . ?
C006 C00B 1.4020(15) . ?
C006 C00F 1.3856(15) . ?
C007 C00E 1.3570(15) . ?
C007 C00G 1.4890(15) . ?
C007 C00I 1.4946(15) . ?
C008 C00H 1.4002(16) . ?
C008 C00Q 1.3992(16) . ?
C009 H009 0.9500 . ?
C009 C00J 1.3970(16) . ?
C009 C00N 1.3913(16) . ?
C00A H00A 0.9500 . ?
C00B C00D 1.3975(16) . ?
C00B C00E 1.4928(15) . ?
C00C C00T 1.3947(16) . ?
C00C C013 1.3912(17) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.3933(15) . ?
C00F H00F 0.9500 . ?
C00F C00M 1.3975(16) . ?
C00G C00P 1.4023(17) . ?
C00G C00W 1.4049(17) . ?
C00H H00H 0.9500 . ?
C00H C00X 1.3947(16) . ?
C00I C011 1.4050(17) . ?
C00I C017 1.4053(17) . ?
C00K C010 1.4029(16) . ?
C00K C016 1.3989(17) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.4029(16) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00S 1.3910(18) . ?
C00O C00T 1.3897(17) . ?
C00P H00P 0.9500 . ?
C00P C015 1.3940(17) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.3897(16) . ?
C00R C00Z 1.3995(16) . ?
C00R C012 1.4008(16) . ?
C00S H00S 0.9500 . ?
C00S C014 1.3940(18) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00V 1.3931(18) . ?
C00U C00X 1.3905(18) . ?
C00V H00V 0.9500 . ?
C00W C01B 1.3992(17) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.3936(16) . ?
C00Y C01H 1.384(2) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C01A 1.3878(19) . ?
C011 H011 0.9500 . ?
C011 C019 1.3922(17) . ?
C012 H012 0.9500 . ?
C012 C01F 1.3930(17) . ?
C013 H013 0.9500 . ?
C013 C014 1.3909(18) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01D 1.392(2) . ?
C016 H016 0.9500 . ?
C016 C018 1.3935(18) . ?
C017 C01E 1.3994(18) . ?
C018 H018 0.9500 . ?
C018 C01G 1.393(2) . ?
C019 H019 0.9500 . ?
C019 C01C 1.391(2) . ?
C01A H01A 0.9500 . ?
C01A C01G 1.384(2) . ?
C01B H01B 0.9500 . ?
C01B C01D 1.382(2) . ?
C01C H01C 0.9500 . ?
C01C C01E 1.385(2) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01H 1.388(2) . ?
C01G H01G 0.9500 . ?
C01H H01H 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
C00W S001 C017 100.14(6) . . ?
C008 N002 C00J 118.62(9) . . ?
C00R N002 C008 122.97(9) . . ?
C00R N002 C00J 118.25(9) . . ?
C00K N003 C00C 118.54(9) . . ?
C00M N003 C00C 118.09(10) . . ?
C00M N003 C00K 123.17(10) . . ?
C00A C004 C00E 123.04(10) . . ?
C00A C004 C00N 118.61(10) . . ?
C00N C004 C00E 118.35(10) . . ?
C00A C005 H005 119.8 . . ?
C00J C005 H005 119.8 . . ?
C00J C005 C00A 120.34(11) . . ?
C00B C006 H006 119.3 . . ?
C00F C006 H006 119.3 . . ?
C00F C006 C00B 121.34(11) . . ?
C00E C007 C00G 122.46(10) . . ?
C00E C007 C00I 122.41(10) . . ?
C00G C007 C00I 114.88(9) . . ?
C00H C008 N002 119.36(10) . . ?
C00Q C008 N002 121.36(10) . . ?
C00Q C008 C00H 119.28(10) . . ?
C00J C009 H009 120.2 . . ?
C00N C009 H009 120.2 . . ?
C00N C009 C00J 119.61(11) . . ?
C004 C00A H00A 119.8 . . ?
C005 C00A C004 120.46(10) . . ?
C005 C00A H00A 119.8 . . ?
C006 C00B C00E 119.72(10) . . ?
C00D C00B C006 117.83(10) . . ?
C00D C00B C00E 122.33(10) . . ?
C00T C00C N003 120.19(11) . . ?
C013 C00C N003 119.66(11) . . ?
C013 C00C C00T 120.15(11) . . ?
C00B C00D H00D 119.3 . . ?
C00L C00D C00B 121.33(10) . . ?
C00L C00D H00D 119.3 . . ?
C007 C00E C004 121.50(10) . . ?
C007 C00E C00B 123.15(10) . . ?
C00B C00E C004 114.55(9) . . ?
C006 C00F H00F 119.7 . . ?
C006 C00F C00M 120.54(10) . . ?
C00M C00F H00F 119.7 . . ?
C00P C00G C007 122.65(11) . . ?
C00P C00G C00W 118.14(11) . . ?
C00W C00G C007 119.21(11) . . ?
C008 C00H H00H 119.9 . . ?
C00X C00H C008 120.26(11) . . ?
C00X C00H H00H 119.9 . . ?
C011 C00I C007 123.48(11) . . ?
C011 C00I C017 117.77(11) . . ?
C017 C00I C007 118.75(10) . . ?
C005 C00J N002 119.51(10) . . ?
C005 C00J C009 119.85(10) . . ?
C009 C00J N002 120.63(10) . . ?
C010 C00K N003 119.18(11) . . ?
C016 C00K N003 121.88(11) . . ?
C016 C00K C010 118.91(11) . . ?
C00D C00L H00L 119.9 . . ?
C00D C00L C00M 120.17(11) . . ?
C00M C00L H00L 119.9 . . ?
C00F C00M N003 119.43(10) . . ?
C00F C00M C00L 118.77(10) . . ?
C00L C00M N003 121.78(10) . . ?
C004 C00N H00N 119.5 . . ?
C009 C00N C004 121.04(10) . . ?
C009 C00N H00N 119.5 . . ?
C00S C00O H00O 119.8 . . ?
C00T C00O H00O 119.8 . . ?
C00T C00O C00S 120.31(11) . . ?
C00G C00P H00P 119.5 . . ?
C015 C00P C00G 120.99(12) . . ?
C015 C00P H00P 119.5 . . ?
C008 C00Q H00Q 120.0 . . ?
C00V C00Q C008 119.95(11) . . ?
C00V C00Q H00Q 120.0 . . ?
C00Z C00R N002 121.08(10) . . ?
C00Z C00R C012 119.00(10) . . ?
C012 C00R N002 119.92(11) . . ?
C00O C00S H00S 120.3 . . ?
C00O C00S C014 119.42(11) . . ?
C014 C00S H00S 120.3 . . ?
C00C C00T H00T 120.0 . . ?
C00O C00T C00C 119.92(11) . . ?
C00O C00T H00T 120.0 . . ?
C00V C00U H00U 120.3 . . ?
C00X C00U H00U 120.3 . . ?
C00X C00U C00V 119.41(11) . . ?
C00Q C00V C00U 120.79(11) . . ?
C00Q C00V H00V 119.6 . . ?
C00U C00V H00V 119.6 . . ?
C00G C00W S001 120.93(9) . . ?
C01B C00W S001 118.16(10) . . ?
C01B C00W C00G 120.86(12) . . ?
C00H C00X H00X 119.9 . . ?
C00U C00X C00H 120.29(11) . . ?
C00U C00X H00X 119.9 . . ?
C00Z C00Y H00Y 119.4 . . ?
C01H C00Y H00Y 119.4 . . ?
C01H C00Y C00Z 121.20(12) . . ?
C00R C00Z H00Z 120.1 . . ?
C00Y C00Z C00R 119.83(12) . . ?
C00Y C00Z H00Z 120.1 . . ?
C00K C010 H010 119.8 . . ?
C01A C010 C00K 120.42(12) . . ?
C01A C010 H010 119.8 . . ?
C00I C011 H011 119.5 . . ?
C019 C011 C00I 121.00(12) . . ?
C019 C011 H011 119.5 . . ?
C00R C012 H012 119.9 . . ?
C01F C012 C00R 120.13(12) . . ?
C01F C012 H012 119.9 . . ?
C00C C013 H013 120.2 . . ?
C014 C013 C00C 119.53(11) . . ?
C014 C013 H013 120.2 . . ?
C00S C014 H014 119.7 . . ?
C013 C014 C00S 120.66(12) . . ?
C013 C014 H014 119.7 . . ?
C00P C015 H015 120.2 . . ?
C01D C015 C00P 119.68(13) . . ?
C01D C015 H015 120.2 . . ?
C00K C016 H016 120.0 . . ?
C018 C016 C00K 119.96(12) . . ?
C018 C016 H016 120.0 . . ?
C00I C017 S001 121.16(9) . . ?
C01E C017 S001 117.93(10) . . ?
C01E C017 C00I 120.89(12) . . ?
C016 C018 H018 119.6 . . ?
C01G C018 C016 120.73(13) . . ?
C01G C018 H018 119.6 . . ?
C011 C019 H019 119.9 . . ?
C01C C019 C011 120.17(13) . . ?
C01C C019 H019 119.9 . . ?
C010 C01A H01A 119.7 . . ?
C01G C01A C010 120.66(12) . . ?
C01G C01A H01A 119.7 . . ?
C00W C01B H01B 120.1 . . ?
C01D C01B C00W 119.75(13) . . ?
C01D C01B H01B 120.1 . . ?
C019 C01C H01C 120.1 . . ?
C01E C01C C019 119.84(12) . . ?
C01E C01C H01C 120.1 . . ?
C015 C01D H01D 119.7 . . ?
C01B C01D C015 120.52(12) . . ?
C01B C01D H01D 119.7 . . ?
C017 C01E H01E 120.0 . . ?
C01C C01E C017 120.09(13) . . ?
C01C C01E H01E 120.0 . . ?
C012 C01F H01F 119.6 . . ?
C01H C01F C012 120.82(13) . . ?
C01H C01F H01F 119.6 . . ?
C018 C01G H01G 120.3 . . ?
C01A C01G C018 119.31(13) . . ?
C01A C01G H01G 120.3 . . ?
C00Y C01H C01F 118.96(12) . . ?
C00Y C01H H01H 120.5 . . ?
C01F C01H H01H 120.5 . . ?


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

data_cming8cult
_database_code_depnum_ccdc_archive 'CCDC 1826998'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_audit_creation_date             2017-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H36 N2 O2 S, C H Cl3'
_chemical_formula_sum            'C51 H37 Cl3 N2 O2 S'
_chemical_formula_weight         848.23
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9689(4)
_cell_length_b                   28.4291(4)
_cell_length_c                   9.49878(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.722(2)
_cell_angle_gamma                90
_cell_volume                     4129.93(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4977
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      75.9360
_cell_measurement_theta_min      4.2350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12935
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         3.281
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 115.75   0.85    4.00    --  110.57-111.00  30.00   95
  2  ω     23.00  97.80   0.85    2.00    --   40.57-125.00 -90.00   88
  3  ω   -112.00 -71.20   0.85    2.00    --  -40.57-142.00 163.00   48
  4  ω   -114.00 -13.70   0.85    2.00    --  -40.57 -37.00  30.00  118
  5  ω     36.00 134.60   0.85    4.00    --  110.57 -45.00  60.00  116
  6  ω     80.00 178.60   0.85    4.00    --  110.57  30.00-120.00  116
  7  ω     62.00 146.15   0.85    4.00    --  110.57 178.00   0.00   99
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0211948000
_diffrn_orient_matrix_UB_12      -0.0529632000
_diffrn_orient_matrix_UB_13      0.0050530000
_diffrn_orient_matrix_UB_21      -0.0980850000
_diffrn_orient_matrix_UB_22      -0.0111460000
_diffrn_orient_matrix_UB_23      -0.0632632000
_diffrn_orient_matrix_UB_31      0.0090340000
_diffrn_orient_matrix_UB_32      0.0028440000
_diffrn_orient_matrix_UB_33      -0.1569125000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6000
_reflns_number_total             7349
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.022
_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)+(0.0800P)²+1.2980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42),
 C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.43672(4) 0.63592(2) -0.00355(6) 0.02326(15) Uani 1 1 d . . . . .
O1 O 0.34467(12) 0.64149(7) -0.0743(2) 0.0344(4) Uani 1 1 d . . . . .
O2 O 0.49596(12) 0.64343(6) -0.09180(18) 0.0289(4) Uani 1 1 d . . . . .
N1 N 0.85941(13) 0.79290(7) 0.3344(2) 0.0204(4) Uani 1 1 d . . . . .
N2 N 0.88757(14) 0.46611(7) 0.1535(2) 0.0225(4) Uani 1 1 d . . . . .
C1 C 0.46768(16) 0.67267(8) 0.1518(3) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.41869(17) 0.71252(9) 0.1602(3) 0.0267(5) Uani 1 1 d . . . . .
H2 H 0.3673 0.7197 0.0835 0.032 Uiso 1 1 calc R . . . .
C3 C 0.44585(18) 0.74130(9) 0.2811(3) 0.0304(6) Uani 1 1 d . . . . .
H3 H 0.4139 0.7690 0.2876 0.036 Uiso 1 1 calc R . . . .
C4 C 0.52027(17) 0.72968(9) 0.3940(3) 0.0280(5) Uani 1 1 d . . . . .
H4 H 0.5385 0.7494 0.4781 0.034 Uiso 1 1 calc R . . . .
C5 C 0.56827(16) 0.68949(8) 0.3848(3) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.6186 0.6818 0.4632 0.026 Uiso 1 1 calc R . . . .
C6 C 0.54324(15) 0.66041(8) 0.2619(2) 0.0189(4) Uani 1 1 d . . . . .
C7 C 0.59108(15) 0.61630(8) 0.2479(2) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.53331(15) 0.57464(8) 0.1994(2) 0.0192(5) Uani 1 1 d . . . . .
C9 C 0.54627(16) 0.53077(8) 0.2676(3) 0.0237(5) Uani 1 1 d . . . . .
H9 H 0.5951 0.5261 0.3514 0.028 Uiso 1 1 calc R . . . .
C10 C 0.48901(16) 0.49384(9) 0.2150(3) 0.0274(5) Uani 1 1 d . . . . .
H10 H 0.4994 0.4642 0.2633 0.033 Uiso 1 1 calc R . . . .
C11 C 0.41718(17) 0.49936(9) 0.0936(3) 0.0292(6) Uani 1 1 d . . . . .
H11 H 0.3796 0.4735 0.0566 0.035 Uiso 1 1 calc R . . . .
C12 C 0.40047(16) 0.54337(9) 0.0258(3) 0.0269(5) Uani 1 1 d . . . . .
H12 H 0.3505 0.5481 -0.0560 0.032 Uiso 1 1 calc R . . . .
C13 C 0.45793(15) 0.57999(8) 0.0798(2) 0.0209(5) Uani 1 1 d . . . . .
C20 C 0.67764(14) 0.61705(7) 0.2624(2) 0.0163(4) Uani 1 1 d . . . . .
C21 C 0.72540(15) 0.66288(8) 0.2800(2) 0.0170(4) Uani 1 1 d . . . . .
C22 C 0.70305(15) 0.69712(8) 0.1703(2) 0.0188(4) Uani 1 1 d . . . . .
H22 H 0.6566 0.6913 0.0837 0.023 Uiso 1 1 calc R . . . .
C23 C 0.74765(15) 0.73933(8) 0.1860(2) 0.0187(4) Uani 1 1 d . . . . .
H23 H 0.7327 0.7619 0.1092 0.022 Uiso 1 1 calc R . . . .
C24 C 0.81467(14) 0.74899(8) 0.3144(2) 0.0183(4) Uani 1 1 d . . . . .
C25 C 0.83829(15) 0.71465(8) 0.4229(2) 0.0193(5) Uani 1 1 d . . . . .
H25 H 0.8842 0.7206 0.5101 0.023 Uiso 1 1 calc R . . . .
C26 C 0.79518(14) 0.67161(8) 0.4046(2) 0.0174(4) Uani 1 1 d . . . . .
H26 H 0.8134 0.6479 0.4777 0.021 Uiso 1 1 calc R . . . .
C27 C 0.81326(15) 0.83565(8) 0.2976(2) 0.0182(4) Uani 1 1 d . . . . .
C28 C 0.72411(16) 0.83866(8) 0.2906(2) 0.0211(5) Uani 1 1 d . . . . .
H28 H 0.6949 0.8120 0.3145 0.025 Uiso 1 1 calc R . . . .
C29 C 0.67871(16) 0.88050(9) 0.2488(3) 0.0245(5) Uani 1 1 d . . . . .
H29 H 0.6184 0.8821 0.2430 0.029 Uiso 1 1 calc R . . . .
C30 C 0.72030(17) 0.92003(8) 0.2154(2) 0.0239(5) Uani 1 1 d . . . . .
H30 H 0.6888 0.9485 0.1863 0.029 Uiso 1 1 calc R . . . .
C31 C 0.80827(17) 0.91736(8) 0.2252(2) 0.0221(5) Uani 1 1 d . . . . .
H31 H 0.8375 0.9445 0.2044 0.027 Uiso 1 1 calc R . . . .
C32 C 0.85481(16) 0.87568(8) 0.2651(2) 0.0203(5) Uani 1 1 d . . . . .
H32 H 0.9151 0.8745 0.2702 0.024 Uiso 1 1 calc R . . . .
C33 C 0.95182(15) 0.79233(8) 0.4020(3) 0.0223(5) Uani 1 1 d . . . . .
C34 C 0.98989(18) 0.82183(9) 0.5194(3) 0.0298(6) Uani 1 1 d . . . . .
H34 H 0.9548 0.8428 0.5560 0.036 Uiso 1 1 calc R . . . .
C35 C 1.08022(18) 0.82035(10) 0.5832(3) 0.0371(7) Uani 1 1 d . . . . .
H35 H 1.1068 0.8410 0.6619 0.045 Uiso 1 1 calc R . . . .
C36 C 1.13175(18) 0.78894(10) 0.5327(4) 0.0397(7) Uani 1 1 d . . . . .
H36 H 1.1931 0.7878 0.5778 0.048 Uiso 1 1 calc R . . . .
C37 C 1.09336(18) 0.75958(10) 0.4171(3) 0.0357(6) Uani 1 1 d . . . . .
H37 H 1.1282 0.7379 0.3827 0.043 Uiso 1 1 calc R . . . .
C38 C 1.00398(17) 0.76156(9) 0.3506(3) 0.0269(5) Uani 1 1 d . . . . .
H38 H 0.9781 0.7417 0.2692 0.032 Uiso 1 1 calc R . . . .
C41 C 0.73174(14) 0.57629(8) 0.2418(2) 0.0168(4) Uani 1 1 d . . . . .
C42 C 0.75765(15) 0.53906(8) 0.3390(2) 0.0183(4) Uani 1 1 d . . . . .
H42 H 0.7394 0.5383 0.4257 0.022 Uiso 1 1 calc R . . . .
C43 C 0.80972(15) 0.50291(8) 0.3124(2) 0.0195(5) Uani 1 1 d . . . . .
H43 H 0.8270 0.4781 0.3816 0.023 Uiso 1 1 calc R . . . .
C44 C 0.83702(14) 0.50270(8) 0.1848(2) 0.0188(4) Uani 1 1 d . . . . .
C45 C 0.81513(15) 0.54152(8) 0.0912(2) 0.0205(5) Uani 1 1 d . . . . .
H45 H 0.8355 0.5431 0.0067 0.025 Uiso 1 1 calc R . . . .
C46 C 0.76438(15) 0.57763(8) 0.1195(2) 0.0192(5) Uani 1 1 d . . . . .
H46 H 0.7513 0.6039 0.0550 0.023 Uiso 1 1 calc R . . . .
C47 C 0.92294(15) 0.43100(8) 0.2630(2) 0.0203(5) Uani 1 1 d . . . . .
C48 C 0.99165(15) 0.44279(8) 0.3858(2) 0.0210(5) Uani 1 1 d . . . . .
H48 H 1.0166 0.4734 0.3944 0.025 Uiso 1 1 calc R . . . .
C49 C 1.02365(16) 0.40967(9) 0.4958(3) 0.0241(5) Uani 1 1 d . . . . .
H49 H 1.0705 0.4176 0.5796 0.029 Uiso 1 1 calc R . . . .
C50 C 0.98684(17) 0.36492(9) 0.4827(3) 0.0259(5) Uani 1 1 d . . . . .
H50 H 1.0080 0.3424 0.5586 0.031 Uiso 1 1 calc R . . . .
C51 C 0.91906(17) 0.35312(9) 0.3586(3) 0.0284(5) Uani 1 1 d . . . . .
H51 H 0.8947 0.3224 0.3490 0.034 Uiso 1 1 calc R . . . .
C52 C 0.88703(16) 0.38621(9) 0.2488(3) 0.0251(5) Uani 1 1 d . . . . .
H52 H 0.8407 0.3782 0.1643 0.030 Uiso 1 1 calc R . . . .
C53 C 0.88395(16) 0.45561(8) 0.0042(2) 0.0208(5) Uani 1 1 d . . . . .
C54 C 0.80535(17) 0.45511(10) -0.1061(3) 0.0299(6) Uani 1 1 d . . . . .
H54 H 0.7523 0.4612 -0.0830 0.036 Uiso 1 1 calc R . . . .
C55 C 0.80371(17) 0.44579(10) -0.2499(3) 0.0330(6) Uani 1 1 d . . . . .
H55 H 0.7496 0.4459 -0.3251 0.040 Uiso 1 1 calc R . . . .
C56 C 0.88001(17) 0.43627(9) -0.2849(3) 0.0264(5) Uani 1 1 d . . . . .
H56 H 0.8787 0.4297 -0.3836 0.032 Uiso 1 1 calc R . . . .
C57 C 0.95855(16) 0.43635(8) -0.1745(3) 0.0239(5) Uani 1 1 d . . . . .
H57 H 1.0113 0.4298 -0.1980 0.029 Uiso 1 1 calc R . . . .
C58 C 0.96117(16) 0.44590(8) -0.0301(3) 0.0216(5) Uani 1 1 d . . . . .
H58 H 1.0154 0.4458 0.0449 0.026 Uiso 1 1 calc R . . . .
Cl1 Cl 0.68995(5) 0.41814(2) 0.37462(7) 0.03448(17) Uani 1 1 d . . . . .
Cl2 Cl 0.56901(6) 0.39678(4) 0.53720(9) 0.0651(3) Uani 1 1 d . . . . .
Cl3 Cl 0.70168(8) 0.32847(3) 0.52141(12) 0.0782(4) Uani 1 1 d . . . . .
C1S C 0.6304(2) 0.37274(11) 0.4281(3) 0.0393(7) Uani 1 1 d . . . . .
H1S H 0.5893 0.3588 0.3379 0.047 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 O1 1.4383(19) . ?
S1 O2 1.4490(18) . ?
S1 C1 1.759(2) . ?
S1 C13 1.765(2) . ?
N1 C24 1.424(3) . ?
N1 C27 1.412(3) . ?
N1 C33 1.430(3) . ?
N2 C44 1.400(3) . ?
N2 C47 1.435(3) . ?
N2 C53 1.434(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.375(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.392(3) . ?
C5 C6 1.393(3) . ?
C6 C7 1.494(3) . ?
C7 C8 1.491(3) . ?
C7 C20 1.349(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.405(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.382(4) . ?
C11 C12 1.397(4) . ?
C12 C13 1.385(3) . ?
C20 C21 1.494(3) . ?
C20 C41 1.492(3) . ?
C21 C22 1.395(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.399(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.390(3) . ?
C27 C28 1.409(3) . ?
C27 C32 1.396(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.388(4) . ?
C30 C31 1.383(4) . ?
C31 C32 1.392(3) . ?
C33 C34 1.388(4) . ?
C33 C38 1.390(4) . ?
C34 C35 1.395(4) . ?
C35 C36 1.390(5) . ?
C36 C37 1.375(4) . ?
C37 C38 1.386(4) . ?
C41 C42 1.387(3) . ?
C41 C46 1.404(3) . ?
C42 C43 1.390(3) . ?
C43 C44 1.401(3) . ?
C44 C45 1.397(3) . ?
C45 C46 1.381(3) . ?
C47 C48 1.393(3) . ?
C47 C52 1.387(3) . ?
C48 C49 1.390(3) . ?
C49 C50 1.392(4) . ?
C50 C51 1.393(4) . ?
C51 C52 1.388(4) . ?
C53 C54 1.384(3) . ?
C53 C58 1.391(3) . ?
C54 C55 1.385(4) . ?
C55 C56 1.379(4) . ?
C56 C57 1.384(4) . ?
C57 C58 1.387(3) . ?
Cl1 C1S 1.762(3) . ?
Cl2 C1S 1.757(3) . ?
Cl3 C1S 1.756(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
O1 S1 O2 117.58(11) . . ?
O1 S1 C1 109.24(11) . . ?
O1 S1 C13 110.31(11) . . ?
O2 S1 C1 108.97(11) . . ?
O2 S1 C13 108.62(11) . . ?
C1 S1 C13 100.80(11) . . ?
C24 N1 C33 117.62(18) . . ?
C27 N1 C24 121.03(19) . . ?
C27 N1 C33 121.23(19) . . ?
C44 N2 C47 119.57(18) . . ?
C44 N2 C53 120.21(19) . . ?
C53 N2 C47 117.87(18) . . ?
C2 C1 S1 120.30(19) . . ?
C2 C1 C6 122.7(2) . . ?
C6 C1 S1 117.02(18) . . ?
C3 C2 C1 119.0(2) . . ?
C2 C3 C4 119.8(2) . . ?
C3 C4 C5 120.7(2) . . ?
C4 C5 C6 120.6(2) . . ?
C1 C6 C7 119.8(2) . . ?
C5 C6 C1 117.3(2) . . ?
C5 C6 C7 122.8(2) . . ?
C8 C7 C6 114.06(19) . . ?
C20 C7 C6 120.8(2) . . ?
C20 C7 C8 124.7(2) . . ?
C9 C8 C7 124.9(2) . . ?
C9 C8 C13 116.8(2) . . ?
C13 C8 C7 118.3(2) . . ?
C10 C9 C8 121.0(2) . . ?
C11 C10 C9 121.2(2) . . ?
C10 C11 C12 119.3(2) . . ?
C13 C12 C11 119.0(2) . . ?
C8 C13 S1 117.99(17) . . ?
C12 C13 S1 119.33(19) . . ?
C12 C13 C8 122.7(2) . . ?
C7 C20 C21 120.0(2) . . ?
C7 C20 C41 126.1(2) . . ?
C41 C20 C21 113.32(18) . . ?
C22 C21 C20 120.8(2) . . ?
C26 C21 C20 120.50(19) . . ?
C26 C21 C22 118.7(2) . . ?
C23 C22 C21 120.8(2) . . ?
C22 C23 C24 120.4(2) . . ?
C23 C24 N1 121.1(2) . . ?
C25 C24 N1 119.9(2) . . ?
C25 C24 C23 119.0(2) . . ?
C26 C25 C24 120.4(2) . . ?
C25 C26 C21 120.6(2) . . ?
C28 C27 N1 120.8(2) . . ?
C32 C27 N1 120.6(2) . . ?
C32 C27 C28 118.6(2) . . ?
C29 C28 C27 120.2(2) . . ?
C30 C29 C28 120.9(2) . . ?
C31 C30 C29 118.9(2) . . ?
C30 C31 C32 121.2(2) . . ?
C31 C32 C27 120.2(2) . . ?
C34 C33 N1 120.7(2) . . ?
C34 C33 C38 119.6(2) . . ?
C38 C33 N1 119.7(2) . . ?
C33 C34 C35 119.3(3) . . ?
C36 C35 C34 120.7(3) . . ?
C37 C36 C35 119.6(3) . . ?
C36 C37 C38 120.2(3) . . ?
C37 C38 C33 120.5(3) . . ?
C42 C41 C20 125.36(19) . . ?
C42 C41 C46 117.4(2) . . ?
C46 C41 C20 117.02(19) . . ?
C41 C42 C43 121.5(2) . . ?
C42 C43 C44 120.7(2) . . ?
N2 C44 C43 121.9(2) . . ?
C45 C44 N2 120.4(2) . . ?
C45 C44 C43 117.7(2) . . ?
C46 C45 C44 121.1(2) . . ?
C45 C46 C41 121.3(2) . . ?
C48 C47 N2 119.4(2) . . ?
C52 C47 N2 120.2(2) . . ?
C52 C47 C48 120.4(2) . . ?
C49 C48 C47 119.8(2) . . ?
C48 C49 C50 119.9(2) . . ?
C49 C50 C51 120.1(2) . . ?
C52 C51 C50 120.1(2) . . ?
C47 C52 C51 119.8(2) . . ?
C54 C53 N2 121.4(2) . . ?
C54 C53 C58 119.5(2) . . ?
C58 C53 N2 119.1(2) . . ?
C53 C54 C55 120.3(2) . . ?
C56 C55 C54 120.6(2) . . ?
C55 C56 C57 119.2(2) . . ?
C56 C57 C58 120.8(2) . . ?
C57 C58 C53 119.6(2) . . ?
Cl2 C1S Cl1 108.91(17) . . ?
Cl3 C1S Cl1 110.23(17) . . ?
Cl3 C1S Cl2 111.82(17) . . ?

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 C1 C2 C3 -178.21(19) . . . . ?
S1 C1 C6 C5 179.74(17) . . . . ?
S1 C1 C6 C7 -3.2(3) . . . . ?
O1 S1 C1 C2 -24.0(2) . . . . ?
O1 S1 C1 C6 157.23(18) . . . . ?
O1 S1 C13 C8 -154.77(18) . . . . ?
O1 S1 C13 C12 25.2(2) . . . . ?
O2 S1 C1 C2 105.7(2) . . . . ?
O2 S1 C1 C6 -73.1(2) . . . . ?
O2 S1 C13 C8 75.0(2) . . . . ?
O2 S1 C13 C12 -105.0(2) . . . . ?
N1 C24 C25 C26 -179.9(2) . . . . ?
N1 C27 C28 C29 -177.5(2) . . . . ?
N1 C27 C32 C31 178.3(2) . . . . ?
N1 C33 C34 C35 179.8(2) . . . . ?
N1 C33 C38 C37 -178.3(2) . . . . ?
N2 C44 C45 C46 179.2(2) . . . . ?
N2 C47 C48 C49 177.0(2) . . . . ?
N2 C47 C52 C51 -177.1(2) . . . . ?
N2 C53 C54 C55 178.7(3) . . . . ?
N2 C53 C58 C57 -179.1(2) . . . . ?
C1 S1 C13 C8 -39.4(2) . . . . ?
C1 S1 C13 C12 140.6(2) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C1 C6 C7 C8 -44.9(3) . . . . ?
C1 C6 C7 C20 127.9(2) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C1 C6 C7 178.1(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 -1.6(3) . . . . ?
C4 C5 C6 C7 -178.5(2) . . . . ?
C5 C6 C7 C8 131.9(2) . . . . ?
C5 C6 C7 C20 -55.3(3) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C6 C7 C8 C9 -130.7(2) . . . . ?
C6 C7 C8 C13 46.5(3) . . . . ?
C6 C7 C20 C21 -5.2(3) . . . . ?
C6 C7 C20 C41 -175.94(19) . . . . ?
C7 C8 C9 C10 179.9(2) . . . . ?
C7 C8 C13 S1 -0.4(3) . . . . ?
C7 C8 C13 C12 179.5(2) . . . . ?
C7 C20 C21 C22 -61.5(3) . . . . ?
C7 C20 C21 C26 120.6(2) . . . . ?
C7 C20 C41 C42 -73.7(3) . . . . ?
C7 C20 C41 C46 111.3(3) . . . . ?
C8 C7 C20 C21 166.8(2) . . . . ?
C8 C7 C20 C41 -3.9(3) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C8 C13 S1 176.99(17) . . . . ?
C9 C8 C13 C12 -3.0(3) . . . . ?
C9 C10 C11 C12 -2.1(4) . . . . ?
C10 C11 C12 C13 1.8(4) . . . . ?
C11 C12 C13 S1 -179.22(18) . . . . ?
C11 C12 C13 C8 0.8(4) . . . . ?
C13 S1 C1 C2 -140.2(2) . . . . ?
C13 S1 C1 C6 41.1(2) . . . . ?
C13 C8 C9 C10 2.7(3) . . . . ?
C20 C7 C8 C9 56.8(3) . . . . ?
C20 C7 C8 C13 -126.0(2) . . . . ?
C20 C21 C22 C23 -179.5(2) . . . . ?
C20 C21 C26 C25 -178.4(2) . . . . ?
C20 C41 C42 C43 -178.7(2) . . . . ?
C20 C41 C46 C45 180.0(2) . . . . ?
C21 C20 C41 C42 115.0(2) . . . . ?
C21 C20 C41 C46 -59.9(3) . . . . ?
C21 C22 C23 C24 -1.8(3) . . . . ?
C22 C21 C26 C25 3.6(3) . . . . ?
C22 C23 C24 N1 -178.0(2) . . . . ?
C22 C23 C24 C25 2.9(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 N1 C27 C28 22.7(3) . . . . ?
C24 N1 C27 C32 -156.3(2) . . . . ?
C24 N1 C33 C34 -129.7(2) . . . . ?
C24 N1 C33 C38 49.5(3) . . . . ?
C24 C25 C26 C21 -2.5(3) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
C27 N1 C24 C23 44.1(3) . . . . ?
C27 N1 C24 C25 -136.8(2) . . . . ?
C27 N1 C33 C34 46.2(3) . . . . ?
C27 N1 C33 C38 -134.5(2) . . . . ?
C27 C28 C29 C30 -0.9(3) . . . . ?
C28 C27 C32 C31 -0.6(3) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C32 1.2(3) . . . . ?
C30 C31 C32 C27 -0.7(3) . . . . ?
C32 C27 C28 C29 1.4(3) . . . . ?
C33 N1 C24 C23 -140.0(2) . . . . ?
C33 N1 C24 C25 39.1(3) . . . . ?
C33 N1 C27 C28 -153.1(2) . . . . ?
C33 N1 C27 C32 28.0(3) . . . . ?
C33 C34 C35 C36 -1.6(4) . . . . ?
C34 C33 C38 C37 1.0(4) . . . . ?
C34 C35 C36 C37 1.1(4) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C36 C37 C38 C33 -1.6(4) . . . . ?
C38 C33 C34 C35 0.5(4) . . . . ?
C41 C20 C21 C22 110.4(2) . . . . ?
C41 C20 C21 C26 -67.5(3) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C42 C41 C46 C45 4.6(3) . . . . ?
C42 C43 C44 N2 -178.3(2) . . . . ?
C42 C43 C44 C45 4.3(3) . . . . ?
C43 C44 C45 C46 -3.4(3) . . . . ?
C44 N2 C47 C48 -71.9(3) . . . . ?
C44 N2 C47 C52 106.0(3) . . . . ?
C44 N2 C53 C54 -42.3(3) . . . . ?
C44 N2 C53 C58 137.5(2) . . . . ?
C44 C45 C46 C41 -1.1(3) . . . . ?
C46 C41 C42 C43 -3.7(3) . . . . ?
C47 N2 C44 C43 -8.8(3) . . . . ?
C47 N2 C44 C45 168.6(2) . . . . ?
C47 N2 C53 C54 120.3(3) . . . . ?
C47 N2 C53 C58 -60.0(3) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C48 C47 C52 C51 0.8(4) . . . . ?
C48 C49 C50 C51 1.1(4) . . . . ?
C49 C50 C51 C52 -1.1(4) . . . . ?
C50 C51 C52 C47 0.2(4) . . . . ?
C52 C47 C48 C49 -0.9(3) . . . . ?
C53 N2 C44 C43 153.5(2) . . . . ?
C53 N2 C44 C45 -29.2(3) . . . . ?
C53 N2 C47 C48 125.5(2) . . . . ?
C53 N2 C47 C52 -56.7(3) . . . . ?
C53 C54 C55 C56 0.9(4) . . . . ?
C54 C53 C58 C57 0.7(4) . . . . ?
C54 C55 C56 C57 -0.3(4) . . . . ?
C55 C56 C57 C58 -0.1(4) . . . . ?
C56 C57 C58 C53 -0.1(4) . . . . ?
C58 C53 C54 C55 -1.1(4) . . . . ?

_olex2_date_sample_data_collection 2017-07-12
_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 1.654
_oxdiff_exptl_absorpt_empirical_full_min 0.549
####################################################################### 
# 
# 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_cai52a
_database_code_depnum_ccdc_archive 'CCDC 1826997'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_audit_creation_date             2017-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H32 N2 S'
_chemical_formula_sum            'C50 H32 N2 S'
_chemical_formula_weight         692.83
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H40 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2848(6)
_cell_length_b                   9.0120(5)
_cell_length_c                   19.3052(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.856(5)
_cell_angle_gamma                90
_cell_volume                     1788.41(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2590
_cell_measurement_theta_min      4.3150
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5324
_diffrn_reflns_point_group_measured_fraction_full 0.624
_diffrn_reflns_point_group_measured_fraction_max 0.622
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         4.301
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 140.00   1.00    5.00    --  110.57 -77.00  30.00   96
  2  ω   -110.00 -11.00   1.00    2.00    --  -40.45 -57.00-150.00   99
  3  ω   -114.00 -15.00   1.00    2.00    --  -40.45 -57.00 150.00   99
  4  ω     37.00 138.00   1.00    5.00    --  110.57 -30.00 -30.00  101
  5  ω     39.00 125.00   1.00    5.00    --  110.57 -30.00-120.00   86
  6  ω     37.00 100.00   1.00    5.00    --  110.57-111.00-150.00   63
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0418894000
_diffrn_orient_matrix_UB_12      -0.0163520000
_diffrn_orient_matrix_UB_13      -0.0770004000
_diffrn_orient_matrix_UB_21      -0.1436778000
_diffrn_orient_matrix_UB_22      -0.0061146000
_diffrn_orient_matrix_UB_23      0.0201834000
_diffrn_orient_matrix_UB_31      -0.0088126000
_diffrn_orient_matrix_UB_32      0.1699474000
_diffrn_orient_matrix_UB_33      -0.0064835000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3366
_reflns_number_total             4010
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.001
_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)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1409
_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), C9(H9), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35),
  C38(H38), C39(H39), C40(H40), C41(H41), C52(H52), C53(H53), C55(H55),
 C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C70(H70),
  C71(H71)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.07247(13) 0.50117(16) 0.20659(6) 0.0353(3) Uani 1 1 d . . . . .
N1 N 0.6278(4) 0.1062(5) 0.0733(2) 0.0264(9) Uani 1 1 d . . . . .
N2 N 0.5231(4) 0.9959(5) 0.3688(2) 0.0280(9) Uani 1 1 d . . . . .
C1 C -0.0077(5) 0.5702(6) 0.2865(2) 0.0326(11) Uani 1 1 d . . . . .
C2 C -0.0867(6) 0.6647(7) 0.3236(3) 0.0396(13) Uani 1 1 d . . . . .
H2 H -0.1712 0.6900 0.3061 0.048 Uiso 1 1 calc R . . . .
C3 C -0.0400(6) 0.7217(7) 0.3868(3) 0.0441(15) Uani 1 1 d . . . . .
H3 H -0.0922 0.7874 0.4124 0.053 Uiso 1 1 calc R . . . .
C4 C 0.0832(6) 0.6822(7) 0.4121(3) 0.0391(13) Uani 1 1 d . . . . .
H4 H 0.1148 0.7203 0.4553 0.047 Uiso 1 1 calc R . . . .
C5 C 0.1602(6) 0.5871(6) 0.3744(2) 0.0317(11) Uani 1 1 d . . . . .
H5 H 0.2433 0.5587 0.3928 0.038 Uiso 1 1 calc R . . . .
C6 C 0.1176(5) 0.5326(6) 0.3100(2) 0.0283(11) Uani 1 1 d . . . . .
C7 C 0.1970(5) 0.4309(6) 0.2685(2) 0.0251(10) Uani 1 1 d . . . . .
C8 C 0.1232(5) 0.3026(6) 0.2394(2) 0.0255(10) Uani 1 1 d . . . . .
C9 C 0.1690(5) 0.1570(6) 0.2440(3) 0.0307(11) Uani 1 1 d . . . . .
H9 H 0.2490 0.1380 0.2684 0.037 Uiso 1 1 calc R . . . .
C10 C 0.1012(6) 0.0399(7) 0.2142(3) 0.0406(14) Uani 1 1 d . . . . .
H10 H 0.1337 -0.0584 0.2190 0.049 Uiso 1 1 calc R . . . .
C11 C -0.0148(6) 0.0661(8) 0.1771(3) 0.0470(16) Uani 1 1 d . . . . .
H11 H -0.0594 -0.0131 0.1542 0.056 Uiso 1 1 calc R . . . .
C12 C -0.0641(5) 0.2077(8) 0.1740(3) 0.0399(14) Uani 1 1 d . . . . .
H12 H -0.1434 0.2262 0.1489 0.048 Uiso 1 1 calc R . . . .
C13 C 0.0012(5) 0.3246(6) 0.2072(2) 0.0308(11) Uani 1 1 d . . . . .
C20 C 0.3241(5) 0.4539(5) 0.2556(2) 0.0255(10) Uani 1 1 d . . . . .
C21 C 0.4013(5) 0.3560(5) 0.2100(2) 0.0231(9) Uani 1 1 d . . . . .
C22 C 0.3689(5) 0.3510(6) 0.1391(2) 0.0302(11) Uani 1 1 d . . . . .
H22 H 0.2961 0.4055 0.1214 0.036 Uiso 1 1 calc R . . . .
C23 C 0.4426(5) 0.2665(6) 0.0943(3) 0.0297(11) Uani 1 1 d . . . . .
H23 H 0.4199 0.2634 0.0462 0.036 Uiso 1 1 calc R . . . .
C24 C 0.5488(5) 0.1871(5) 0.1200(2) 0.0234(10) Uani 1 1 d . . . . .
C25 C 0.5805(5) 0.1894(6) 0.1906(2) 0.0258(10) Uani 1 1 d . . . . .
H25 H 0.6523 0.1335 0.2084 0.031 Uiso 1 1 calc R . . . .
C26 C 0.5065(5) 0.2737(6) 0.2348(2) 0.0257(10) Uani 1 1 d . . . . .
H26 H 0.5285 0.2749 0.2830 0.031 Uiso 1 1 calc R . . . .
C31 C 0.6663(5) -0.0400(6) 0.0810(2) 0.0254(10) Uani 1 1 d . . . . .
C32 C 0.6185(5) -0.1499(6) 0.1231(3) 0.0326(11) Uani 1 1 d . . . . .
H32 H 0.5524 -0.1291 0.1549 0.039 Uiso 1 1 calc R . . . .
C33 C 0.6697(5) -0.2909(6) 0.1175(3) 0.0342(12) Uani 1 1 d . . . . .
H33 H 0.6385 -0.3681 0.1460 0.041 Uiso 1 1 calc R . . . .
C34 C 0.7678(5) -0.3222(6) 0.0701(3) 0.0346(12) Uani 1 1 d . . . . .
H34 H 0.8013 -0.4201 0.0669 0.042 Uiso 1 1 calc R . . . .
C35 C 0.8150(5) -0.2128(6) 0.0286(3) 0.0301(11) Uani 1 1 d . . . . .
H35 H 0.8818 -0.2345 -0.0028 0.036 Uiso 1 1 calc R . . . .
C36 C 0.7650(5) -0.0699(6) 0.0325(2) 0.0244(10) Uani 1 1 d . . . . .
C37 C 0.7864(5) 0.0662(6) -0.0038(2) 0.0276(10) Uani 1 1 d . . . . .
C38 C 0.8699(5) 0.1064(6) -0.0570(2) 0.0287(11) Uani 1 1 d . . . . .
H38 H 0.9288 0.0362 -0.0751 0.034 Uiso 1 1 calc R . . . .
C39 C 0.8649(5) 0.2491(7) -0.0824(2) 0.0334(12) Uani 1 1 d . . . . .
H39 H 0.9206 0.2765 -0.1186 0.040 Uiso 1 1 calc R . . . .
C40 C 0.7796(5) 0.3549(7) -0.0561(3) 0.0339(12) Uani 1 1 d . . . . .
H40 H 0.7792 0.4529 -0.0743 0.041 Uiso 1 1 calc R . . . .
C41 C 0.6946(5) 0.3178(6) -0.0033(3) 0.0311(11) Uani 1 1 d . . . . .
H41 H 0.6359 0.3884 0.0146 0.037 Uiso 1 1 calc R . . . .
C42 C 0.7006(5) 0.1734(6) 0.0215(2) 0.0258(10) Uani 1 1 d . . . . .
C51 C 0.3914(5) 0.5919(6) 0.2803(2) 0.0253(10) Uani 1 1 d . . . . .
C52 C 0.4912(5) 0.5917(6) 0.3320(2) 0.0276(10) Uani 1 1 d . . . . .
H52 H 0.5263 0.5001 0.3482 0.033 Uiso 1 1 calc R . . . .
C53 C 0.5385(5) 0.7234(6) 0.3593(3) 0.0286(10) Uani 1 1 d . . . . .
H53 H 0.6041 0.7212 0.3951 0.034 Uiso 1 1 calc R . . . .
C54 C 0.4913(5) 0.8593(6) 0.3352(2) 0.0278(11) Uani 1 1 d . . . . .
C55 C 0.4038(5) 0.8603(6) 0.2782(2) 0.0300(11) Uani 1 1 d . . . . .
H55 H 0.3787 0.9517 0.2572 0.036 Uiso 1 1 calc R . . . .
C56 C 0.3538(5) 0.7280(6) 0.2523(3) 0.0303(11) Uani 1 1 d . . . . .
H56 H 0.2922 0.7303 0.2145 0.036 Uiso 1 1 calc R . . . .
C61 C 0.6416(5) 1.0700(6) 0.3731(2) 0.0275(10) Uani 1 1 d . . . . .
C62 C 0.7603(5) 1.0309(6) 0.3436(3) 0.0314(11) Uani 1 1 d . . . . .
H62 H 0.7699 0.9410 0.3186 0.038 Uiso 1 1 calc R . . . .
C63 C 0.8618(5) 1.1295(6) 0.3529(3) 0.0349(12) Uani 1 1 d . . . . .
H63 H 0.9433 1.1065 0.3337 0.042 Uiso 1 1 calc R . . . .
C64 C 0.8491(5) 1.2623(6) 0.3898(3) 0.0342(12) Uani 1 1 d . . . . .
H64 H 0.9216 1.3272 0.3951 0.041 Uiso 1 1 calc R . . . .
C65 C 0.7320(5) 1.3001(6) 0.4184(3) 0.0331(11) Uani 1 1 d . . . . .
H65 H 0.7232 1.3901 0.4434 0.040 Uiso 1 1 calc R . . . .
C66 C 0.6277(5) 1.2037(6) 0.4099(2) 0.0269(10) Uani 1 1 d . . . . .
C67 C 0.4918(5) 1.2103(5) 0.4285(2) 0.0268(10) Uani 1 1 d . . . . .
C68 C 0.4178(5) 1.3164(6) 0.4634(2) 0.0303(11) Uani 1 1 d . . . . .
H68 H 0.4568 1.4050 0.4807 0.036 Uiso 1 1 calc R . . . .
C69 C 0.2861(5) 1.2886(6) 0.4719(2) 0.0324(12) Uani 1 1 d . . . . .
H69 H 0.2343 1.3600 0.4944 0.039 Uiso 1 1 calc R . . . .
C70 C 0.2297(5) 1.1577(6) 0.4477(3) 0.0327(12) Uani 1 1 d . . . . .
H70 H 0.1402 1.1403 0.4553 0.039 Uiso 1 1 calc R . . . .
C71 C 0.3006(5) 1.0511(6) 0.4127(3) 0.0333(12) Uani 1 1 d . . . . .
H71 H 0.2614 0.9618 0.3963 0.040 Uiso 1 1 calc R . . . .
C72 C 0.4309(5) 1.0813(6) 0.4027(2) 0.0265(10) 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 C1 1.773(6) . ?
S1 C13 1.763(6) . ?
N1 C24 1.431(6) . ?
N1 C31 1.383(7) . ?
N1 C42 1.407(6) . ?
N2 C54 1.425(7) . ?
N2 C61 1.389(7) . ?
N2 C72 1.399(6) . ?
C1 C2 1.391(7) . ?
C1 C6 1.394(7) . ?
C2 C3 1.395(9) . ?
C3 C4 1.389(9) . ?
C4 C5 1.389(8) . ?
C5 C6 1.393(7) . ?
C6 C7 1.481(7) . ?
C7 C8 1.484(7) . ?
C7 C20 1.355(7) . ?
C8 C9 1.396(8) . ?
C8 C13 1.396(7) . ?
C9 C10 1.380(8) . ?
C10 C11 1.391(9) . ?
C11 C12 1.374(10) . ?
C12 C13 1.395(8) . ?
C20 C21 1.493(6) . ?
C20 C51 1.494(7) . ?
C21 C22 1.398(7) . ?
C21 C26 1.384(7) . ?
C22 C23 1.395(7) . ?
C23 C24 1.385(7) . ?
C24 C25 1.391(7) . ?
C25 C26 1.388(7) . ?
C31 C32 1.381(7) . ?
C31 C36 1.429(7) . ?
C32 C33 1.381(8) . ?
C33 C34 1.412(8) . ?
C34 C35 1.369(8) . ?
C35 C36 1.390(7) . ?
C36 C37 1.433(7) . ?
C37 C38 1.407(7) . ?
C37 C42 1.406(7) . ?
C38 C39 1.377(8) . ?
C39 C40 1.402(8) . ?
C40 C41 1.404(7) . ?
C41 C42 1.388(8) . ?
C51 C52 1.407(7) . ?
C51 C56 1.390(8) . ?
C52 C53 1.381(8) . ?
C53 C54 1.393(7) . ?
C54 C55 1.399(7) . ?
C55 C56 1.386(8) . ?
C61 C62 1.409(7) . ?
C61 C66 1.408(7) . ?
C62 C63 1.378(8) . ?
C63 C64 1.401(8) . ?
C64 C65 1.385(8) . ?
C65 C66 1.386(8) . ?
C66 C67 1.455(7) . ?
C67 C68 1.406(7) . ?
C67 C72 1.404(7) . ?
C68 C69 1.392(8) . ?
C69 C70 1.388(8) . ?
C70 C71 1.394(8) . ?
C71 C72 1.387(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
C13 S1 C1 99.3(2) . . ?
C31 N1 C24 125.8(4) . . ?
C31 N1 C42 109.2(4) . . ?
C42 N1 C24 123.7(4) . . ?
C61 N2 C54 129.0(4) . . ?
C61 N2 C72 108.3(4) . . ?
C72 N2 C54 122.6(4) . . ?
C2 C1 S1 116.9(4) . . ?
C2 C1 C6 122.0(5) . . ?
C6 C1 S1 121.0(4) . . ?
C1 C2 C3 119.0(5) . . ?
C4 C3 C2 119.9(5) . . ?
C3 C4 C5 120.2(6) . . ?
C4 C5 C6 121.1(5) . . ?
C1 C6 C7 119.6(4) . . ?
C5 C6 C1 117.8(5) . . ?
C5 C6 C7 122.5(5) . . ?
C6 C7 C8 113.8(4) . . ?
C20 C7 C6 123.9(5) . . ?
C20 C7 C8 122.3(4) . . ?
C9 C8 C7 122.7(4) . . ?
C13 C8 C7 120.0(5) . . ?
C13 C8 C9 117.3(5) . . ?
C10 C9 C8 121.8(5) . . ?
C9 C10 C11 119.9(6) . . ?
C12 C11 C10 119.3(6) . . ?
C11 C12 C13 120.6(5) . . ?
C8 C13 S1 120.7(4) . . ?
C12 C13 S1 118.6(4) . . ?
C12 C13 C8 120.7(5) . . ?
C7 C20 C21 123.5(5) . . ?
C7 C20 C51 120.6(4) . . ?
C21 C20 C51 115.5(4) . . ?
C22 C21 C20 118.8(4) . . ?
C26 C21 C20 122.5(4) . . ?
C26 C21 C22 118.7(4) . . ?
C23 C22 C21 120.5(5) . . ?
C24 C23 C22 119.9(5) . . ?
C23 C24 N1 119.7(4) . . ?
C23 C24 C25 120.0(4) . . ?
C25 C24 N1 120.3(4) . . ?
C26 C25 C24 119.7(5) . . ?
C21 C26 C25 121.2(4) . . ?
N1 C31 C36 108.4(4) . . ?
C32 C31 N1 129.8(5) . . ?
C32 C31 C36 121.6(5) . . ?
C33 C32 C31 118.0(5) . . ?
C32 C33 C34 121.1(5) . . ?
C35 C34 C33 120.6(5) . . ?
C34 C35 C36 119.8(5) . . ?
C31 C36 C37 106.4(5) . . ?
C35 C36 C31 118.8(5) . . ?
C35 C36 C37 134.7(5) . . ?
C38 C37 C36 133.2(5) . . ?
C42 C37 C36 108.1(4) . . ?
C42 C37 C38 118.8(5) . . ?
C39 C38 C37 119.0(5) . . ?
C38 C39 C40 121.5(5) . . ?
C39 C40 C41 120.8(5) . . ?
C42 C41 C40 116.9(5) . . ?
C37 C42 N1 107.8(4) . . ?
C41 C42 N1 129.1(5) . . ?
C41 C42 C37 123.1(5) . . ?
C52 C51 C20 123.0(5) . . ?
C56 C51 C20 119.3(4) . . ?
C56 C51 C52 117.7(5) . . ?
C53 C52 C51 120.6(5) . . ?
C52 C53 C54 120.9(4) . . ?
C53 C54 N2 122.4(4) . . ?
C53 C54 C55 118.5(5) . . ?
C55 C54 N2 119.0(5) . . ?
C56 C55 C54 120.0(5) . . ?
C55 C56 C51 121.5(5) . . ?
N2 C61 C62 128.7(5) . . ?
N2 C61 C66 109.8(4) . . ?
C66 C61 C62 121.4(5) . . ?
C63 C62 C61 116.7(5) . . ?
C62 C63 C64 122.3(5) . . ?
C65 C64 C63 120.6(5) . . ?
C64 C65 C66 118.6(5) . . ?
C61 C66 C67 105.9(4) . . ?
C65 C66 C61 120.3(5) . . ?
C65 C66 C67 133.7(5) . . ?
C68 C67 C66 133.2(5) . . ?
C72 C67 C66 107.4(4) . . ?
C72 C67 C68 119.4(5) . . ?
C69 C68 C67 118.5(5) . . ?
C70 C69 C68 120.7(5) . . ?
C69 C70 C71 122.0(5) . . ?
C72 C71 C70 117.1(5) . . ?
N2 C72 C67 108.7(4) . . ?
C71 C72 N2 129.0(5) . . ?
C71 C72 C67 122.3(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 C1 C2 C3 179.9(4) . . . . ?
S1 C1 C6 C5 -177.9(4) . . . . ?
S1 C1 C6 C7 -1.4(7) . . . . ?
N1 C24 C25 C26 177.1(4) . . . . ?
N1 C31 C32 C33 176.0(5) . . . . ?
N1 C31 C36 C35 -177.3(4) . . . . ?
N1 C31 C36 C37 1.3(5) . . . . ?
N2 C54 C55 C56 -168.6(5) . . . . ?
N2 C61 C62 C63 176.4(5) . . . . ?
N2 C61 C66 C65 -177.3(4) . . . . ?
N2 C61 C66 C67 -0.3(5) . . . . ?
C1 S1 C13 C8 -31.0(4) . . . . ?
C1 S1 C13 C12 150.0(4) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C1 C6 C7 C8 -42.1(6) . . . . ?
C1 C6 C7 C20 135.5(5) . . . . ?
C2 C1 C6 C5 3.2(8) . . . . ?
C2 C1 C6 C7 179.7(5) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C3 C4 C5 C6 1.7(9) . . . . ?
C4 C5 C6 C1 -3.5(8) . . . . ?
C4 C5 C6 C7 -179.9(5) . . . . ?
C5 C6 C7 C8 134.2(5) . . . . ?
C5 C6 C7 C20 -48.2(7) . . . . ?
C6 C1 C2 C3 -1.1(9) . . . . ?
C6 C7 C8 C9 -132.6(5) . . . . ?
C6 C7 C8 C13 45.9(6) . . . . ?
C6 C7 C20 C21 -176.0(4) . . . . ?
C6 C7 C20 C51 -3.3(7) . . . . ?
C7 C8 C9 C10 -177.4(5) . . . . ?
C7 C8 C13 S1 -5.0(6) . . . . ?
C7 C8 C13 C12 174.0(4) . . . . ?
C7 C20 C21 C22 66.5(7) . . . . ?
C7 C20 C21 C26 -115.7(6) . . . . ?
C7 C20 C51 C52 112.6(5) . . . . ?
C7 C20 C51 C56 -66.4(6) . . . . ?
C8 C7 C20 C21 1.4(7) . . . . ?
C8 C7 C20 C51 174.1(4) . . . . ?
C8 C9 C10 C11 1.3(8) . . . . ?
C9 C8 C13 S1 173.5(4) . . . . ?
C9 C8 C13 C12 -7.5(7) . . . . ?
C9 C10 C11 C12 -3.6(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C11 C12 C13 S1 -175.5(4) . . . . ?
C11 C12 C13 C8 5.5(8) . . . . ?
C13 S1 C1 C2 -146.5(5) . . . . ?
C13 S1 C1 C6 34.5(5) . . . . ?
C13 C8 C9 C10 4.2(7) . . . . ?
C20 C7 C8 C9 49.8(7) . . . . ?
C20 C7 C8 C13 -131.8(5) . . . . ?
C20 C21 C22 C23 176.9(5) . . . . ?
C20 C21 C26 C25 -176.7(5) . . . . ?
C20 C51 C52 C53 -171.5(4) . . . . ?
C20 C51 C56 C55 173.5(5) . . . . ?
C21 C20 C51 C52 -74.1(5) . . . . ?
C21 C20 C51 C56 106.8(5) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C22 C21 C26 C25 1.1(7) . . . . ?
C22 C23 C24 N1 -177.0(5) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
C23 C24 C25 C26 -1.2(7) . . . . ?
C24 N1 C31 C32 16.1(8) . . . . ?
C24 N1 C31 C36 -168.0(4) . . . . ?
C24 N1 C42 C37 167.5(4) . . . . ?
C24 N1 C42 C41 -12.6(8) . . . . ?
C24 C25 C26 C21 0.0(7) . . . . ?
C26 C21 C22 C23 -1.0(8) . . . . ?
C31 N1 C24 C23 -130.9(5) . . . . ?
C31 N1 C24 C25 50.9(7) . . . . ?
C31 N1 C42 C37 0.1(5) . . . . ?
C31 N1 C42 C41 180.0(5) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C31 C36 C37 C38 -179.8(5) . . . . ?
C31 C36 C37 C42 -1.2(5) . . . . ?
C32 C31 C36 C35 -1.0(7) . . . . ?
C32 C31 C36 C37 177.6(5) . . . . ?
C32 C33 C34 C35 0.3(8) . . . . ?
C33 C34 C35 C36 -0.8(8) . . . . ?
C34 C35 C36 C31 1.1(7) . . . . ?
C34 C35 C36 C37 -176.9(5) . . . . ?
C35 C36 C37 C38 -1.6(10) . . . . ?
C35 C36 C37 C42 177.0(5) . . . . ?
C36 C31 C32 C33 0.5(8) . . . . ?
C36 C37 C38 C39 178.5(5) . . . . ?
C36 C37 C42 N1 0.7(5) . . . . ?
C36 C37 C42 C41 -179.2(5) . . . . ?
C37 C38 C39 C40 0.5(8) . . . . ?
C38 C37 C42 N1 179.6(4) . . . . ?
C38 C37 C42 C41 -0.3(8) . . . . ?
C38 C39 C40 C41 -0.9(8) . . . . ?
C39 C40 C41 C42 0.6(8) . . . . ?
C40 C41 C42 N1 -179.8(5) . . . . ?
C40 C41 C42 C37 0.0(8) . . . . ?
C42 N1 C24 C23 63.7(7) . . . . ?
C42 N1 C24 C25 -114.5(5) . . . . ?
C42 N1 C31 C32 -176.8(5) . . . . ?
C42 N1 C31 C36 -0.8(5) . . . . ?
C42 C37 C38 C39 0.0(7) . . . . ?
C51 C20 C21 C22 -106.6(5) . . . . ?
C51 C20 C21 C26 71.3(6) . . . . ?
C51 C52 C53 C54 -1.8(7) . . . . ?
C52 C51 C56 C55 -5.6(7) . . . . ?
C52 C53 C54 N2 170.3(5) . . . . ?
C52 C53 C54 C55 -5.9(7) . . . . ?
C53 C54 C55 C56 7.8(7) . . . . ?
C54 N2 C61 C62 1.9(8) . . . . ?
C54 N2 C61 C66 178.4(4) . . . . ?
C54 N2 C72 C67 -178.3(4) . . . . ?
C54 N2 C72 C71 2.8(8) . . . . ?
C54 C55 C56 C51 -2.0(8) . . . . ?
C56 C51 C52 C53 7.5(7) . . . . ?
C61 N2 C54 C53 69.5(7) . . . . ?
C61 N2 C54 C55 -114.3(6) . . . . ?
C61 N2 C72 C67 0.1(5) . . . . ?
C61 N2 C72 C71 -178.8(5) . . . . ?
C61 C62 C63 C64 0.0(8) . . . . ?
C61 C66 C67 C68 -178.0(5) . . . . ?
C61 C66 C67 C72 0.4(5) . . . . ?
C62 C61 C66 C65 -0.5(7) . . . . ?
C62 C61 C66 C67 176.5(4) . . . . ?
C62 C63 C64 C65 -0.2(8) . . . . ?
C63 C64 C65 C66 0.0(8) . . . . ?
C64 C65 C66 C61 0.3(7) . . . . ?
C64 C65 C66 C67 -175.6(5) . . . . ?
C65 C66 C67 C68 -1.6(10) . . . . ?
C65 C66 C67 C72 176.7(5) . . . . ?
C66 C61 C62 C63 0.3(7) . . . . ?
C66 C67 C68 C69 179.0(5) . . . . ?
C66 C67 C72 N2 -0.3(5) . . . . ?
C66 C67 C72 C71 178.7(4) . . . . ?
C67 C68 C69 C70 1.3(7) . . . . ?
C68 C67 C72 N2 178.4(4) . . . . ?
C68 C67 C72 C71 -2.6(7) . . . . ?
C68 C69 C70 C71 -1.7(8) . . . . ?
C69 C70 C71 C72 0.0(8) . . . . ?
C70 C71 C72 N2 -179.0(5) . . . . ?
C70 C71 C72 C67 2.2(7) . . . . ?
C72 N2 C54 C53 -112.5(6) . . . . ?
C72 N2 C54 C55 63.7(6) . . . . ?
C72 N2 C61 C62 -176.3(5) . . . . ?
C72 N2 C61 C66 0.1(5) . . . . ?
C72 C67 C68 C69 0.8(7) . . . . ?

_olex2_date_sample_data_collection 2017-08-04
_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 1.749
_oxdiff_exptl_absorpt_empirical_full_min 0.591

