# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

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

data_DMAC-NZC
_database_code_depnum_ccdc_archive 'CCDC 2115526'
loop_
_audit_author_name
_audit_author_address
'Ying Gao'
;Jilin University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DMAC-NZC
_chemical_formula_moiety         '0.09(C38 H26 N4 S)'
_chemical_formula_sum            'C3.23 H2.21 N0.34 S0.09'
_chemical_formula_weight         48.57
_chemical_melting_point          553.15
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0909(15)
_cell_length_b                   18.295(2)
_cell_length_c                   14.7225(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.559(5)
_cell_angle_gamma                90
_cell_volume                     2848.2(7)
_cell_formula_units_Z            47
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       piece
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54288
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.751
_diffrn_reflns_theta_min         2.944
_diffrn_ambient_temperature      98.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4333
_reflns_number_total             6046
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.322
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.083
_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)+(0.0624P)²+3.0062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1889
_refine_special_details          nothing
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00G(H00G), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C010(H010), C011(H011), C012(H012), C013(H013),
 C015(H015), C016(H016)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00C,H00D), C014(H01A,H01B,H01C)
;
_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
S001 S 0.25054(10) 0.31861(5) 0.54214(6) 0.0733(3) Uani 1 1 d . . . . .
N002 N 0.7251(2) 0.38640(14) 1.04185(15) 0.0533(6) Uani 1 1 d . . . . .
N003 N 0.2038(3) 0.38884(15) 0.47508(17) 0.0620(7) Uani 1 1 d . . . . .
N004 N 0.3646(3) 0.35187(14) 0.62766(17) 0.0605(7) Uani 1 1 d . . . . .
C005 C 0.6440(3) 0.34887(15) 1.08307(18) 0.0478(6) Uani 1 1 d . . . . .
C006 C 0.3683(3) 0.56559(15) 0.53297(18) 0.0481(6) Uani 1 1 d . . . . .
C007 C 0.2745(3) 0.51640(16) 0.48401(18) 0.0493(6) Uani 1 1 d . . . . .
C008 C 0.5431(3) 0.45394(15) 0.75801(18) 0.0496(6) Uani 1 1 d . . . . .
C009 C 0.4637(3) 0.47462(15) 0.66040(17) 0.0463(6) Uani 1 1 d . . . . .
C00A C 0.2825(3) 0.44458(16) 0.51805(18) 0.0498(6) Uani 1 1 d . . . . .
C00B C 0.5493(3) 0.49984(17) 0.83516(19) 0.0547(7) Uani 1 1 d . . . . .
H00B H 0.508574 0.546098 0.824123 0.066 Uiso 1 1 calc R . . . .
C00C C 0.3754(3) 0.42374(15) 0.60529(18) 0.0486(6) Uani 1 1 d . . . . .
C00D C 0.6711(3) 0.41107(16) 0.94462(18) 0.0526(7) Uani 1 1 d . . . . .
C00E C 0.4642(3) 0.54416(15) 0.62035(18) 0.0466(6) Uani 1 1 d . . . . .
C00F C 0.1650(3) 0.53906(16) 0.40171(18) 0.0526(7) Uani 1 1 d . . . . .
C00G C 0.6143(3) 0.47889(17) 0.92786(19) 0.0555(7) Uani 1 1 d . . . . .
H00G H 0.619465 0.511164 0.979448 0.067 Uiso 1 1 calc R . . . .
C00H C 0.9080(3) 0.35011(16) 1.17245(18) 0.0514(7) Uani 1 1 d . . . . .
C00I C 0.8571(3) 0.37744(16) 1.07969(19) 0.0513(7) Uani 1 1 d . . . . .
C00J C 0.5582(3) 0.59747(17) 0.6624(2) 0.0554(7) Uani 1 1 d . . . . .
H00J H 0.622674 0.586374 0.719774 0.066 Uiso 1 1 calc R . . . .
C00K C 0.6052(3) 0.38693(16) 0.7763(2) 0.0568(7) Uani 1 1 d . . . . .
H00K H 0.604506 0.355482 0.724799 0.068 Uiso 1 1 calc R . . . .
C00L C 0.8252(3) 0.34208(17) 1.23695(19) 0.0543(7) Uani 1 1 d . . . . .
C00M C 0.6908(3) 0.32255(16) 1.17686(19) 0.0518(7) Uani 1 1 d . . . . .
C00N C 0.5169(3) 0.33680(17) 1.0315(2) 0.0568(7) Uani 1 1 d . . . . .
H00N H 0.485108 0.354702 0.968131 0.068 Uiso 1 1 calc R . . . .
C00O C 0.3736(3) 0.63792(17) 0.4983(2) 0.0597(8) Uani 1 1 d . . . . .
H00O H 0.309641 0.653378 0.442695 0.072 Uiso 1 1 calc R . . . .
C00P C 0.6679(3) 0.36560(17) 0.8688(2) 0.0589(8) Uani 1 1 d . . . . .
H00P H 0.709041 0.319468 0.880236 0.071 Uiso 1 1 calc R . . . .
C00Q C -0.0413(3) 0.57821(17) 0.2506(2) 0.0590(8) Uani 1 1 d . . . . .
C00R C 0.4380(3) 0.29964(19) 1.0709(2) 0.0656(8) Uani 1 1 d . . . . .
H00R H 0.352016 0.292142 1.035061 0.079 Uiso 1 1 calc R . . . .
C00S C 0.5562(3) 0.66444(18) 0.6208(3) 0.0677(9) Uani 1 1 d . . . . .
H00S H 0.621982 0.698131 0.649174 0.081 Uiso 1 1 calc R . . . .
C00T C 0.9368(3) 0.3960(2) 1.0265(2) 0.0649(8) Uani 1 1 d . . . . .
H00T H 0.901932 0.417156 0.965200 0.078 Uiso 1 1 calc R . . . .
C00U C 0.6079(3) 0.28493(19) 1.2137(2) 0.0659(8) Uani 1 1 d . . . . .
H00U H 0.638222 0.266470 1.276885 0.079 Uiso 1 1 calc R . . . .
C00V C 1.0379(3) 0.3375(2) 1.2041(2) 0.0676(9) Uani 1 1 d . . . . .
H00V H 1.074053 0.317346 1.265839 0.081 Uiso 1 1 calc R . . . .
C00W C 0.4828(3) 0.2731(2) 1.1624(3) 0.0728(9) Uani 1 1 d . . . . .
H00W H 0.428492 0.247027 1.189909 0.087 Uiso 1 1 calc R . . . .
C00X C 0.4656(4) 0.68466(19) 0.5416(3) 0.0734(10) Uani 1 1 d . . . . .
H00X H 0.466824 0.732306 0.516277 0.088 Uiso 1 1 calc R . . . .
C00Y C 0.8187(4) 0.4169(2) 1.2831(2) 0.0722(9) Uani 1 1 d . . . . .
H00A H 0.903813 0.431751 1.321200 0.108 Uiso 1 1 calc GR . . . .
H00C H 0.764009 0.413345 1.324213 0.108 Uiso 1 1 calc GR . . . .
H00D H 0.784058 0.453314 1.233159 0.108 Uiso 1 1 calc GR . . . .
C00Z C -0.1514(4) 0.5976(2) 0.1736(2) 0.0776(11) Uani 1 1 d . . . . .
C010 C 0.0657(3) 0.5756(2) 0.4172(2) 0.0744(10) Uani 1 1 d . . . . .
H010 H 0.067847 0.587505 0.480499 0.089 Uiso 1 1 calc R . . . .
C011 C 1.0661(3) 0.3844(2) 1.0610(3) 0.0765(10) Uani 1 1 d . . . . .
H011 H 1.119702 0.397655 1.024043 0.092 Uiso 1 1 calc R . . . .
C012 C 0.1575(3) 0.5197(2) 0.3094(2) 0.0757(10) Uani 1 1 d . . . . .
H012 H 0.224335 0.492514 0.297840 0.091 Uiso 1 1 calc R . . . .
C013 C 1.1158(3) 0.3532(2) 1.1497(3) 0.0761(10) Uani 1 1 d . . . . .
H013 H 1.203577 0.342558 1.173181 0.091 Uiso 1 1 calc R . . . .
C014 C 0.8789(4) 0.2861(2) 1.3166(2) 0.0808(11) Uani 1 1 d . . . . .
H01A H 0.881964 0.237794 1.288523 0.121 Uiso 1 1 calc GR . . . .
H01B H 0.824593 0.283904 1.358155 0.121 Uiso 1 1 calc GR . . . .
H01C H 0.964467 0.300716 1.354075 0.121 Uiso 1 1 calc GR . . . .
C015 C 0.0548(4) 0.5391(2) 0.2340(2) 0.0776(11) Uani 1 1 d . . . . .
H015 H 0.050792 0.525468 0.170895 0.093 Uiso 1 1 calc R . . . .
C016 C -0.0381(4) 0.5956(2) 0.3421(2) 0.0791(11) Uani 1 1 d . . . . .
H016 H -0.106568 0.621154 0.353641 0.095 Uiso 1 1 calc R . . . .
N017 N -0.2389(4) 0.6129(3) 0.1136(3) 0.1160(15) 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
S001 N003 1.608(3) . ?
S001 N004 1.611(3) . ?
N002 C005 1.406(4) . ?
N002 C00D 1.447(3) . ?
N002 C00I 1.410(4) . ?
N003 C00A 1.367(4) . ?
N004 C00C 1.370(4) . ?
C005 C00M 1.405(4) . ?
C005 C00N 1.402(4) . ?
C006 C007 1.400(4) . ?
C006 C00E 1.454(3) . ?
C006 C00O 1.426(4) . ?
C007 C00A 1.400(4) . ?
C007 C00F 1.492(4) . ?
C008 C009 1.490(3) . ?
C008 C00B 1.397(4) . ?
C008 C00K 1.392(4) . ?
C009 C00C 1.416(4) . ?
C009 C00E 1.403(4) . ?
C00A C00C 1.435(4) . ?
C00B C00G 1.391(4) . ?
C00D C00G 1.380(4) . ?
C00D C00P 1.384(4) . ?
C00E C00J 1.425(4) . ?
C00F C010 1.366(4) . ?
C00F C012 1.382(4) . ?
C00H C00I 1.403(4) . ?
C00H C00L 1.514(4) . ?
C00H C00V 1.393(4) . ?
C00I C00T 1.388(4) . ?
C00J C00S 1.367(4) . ?
C00K C00P 1.385(4) . ?
C00L C00M 1.529(4) . ?
C00L C00Y 1.540(4) . ?
C00L C014 1.536(4) . ?
C00M C00U 1.384(4) . ?
C00N C00R 1.369(5) . ?
C00O C00X 1.337(5) . ?
C00Q C00Z 1.438(4) . ?
C00Q C015 1.365(5) . ?
C00Q C016 1.374(4) . ?
C00R C00W 1.375(5) . ?
C00S C00X 1.341(5) . ?
C00T C011 1.386(5) . ?
C00U C00W 1.382(5) . ?
C00V C013 1.374(5) . ?
C00Z N017 1.133(4) . ?
C010 C016 1.383(4) . ?
C011 C013 1.379(5) . ?
C012 C015 1.376(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
N003 S001 N004 102.12(13) . . ?
C005 N002 C00D 116.8(2) . . ?
C005 N002 C00I 119.7(2) . . ?
C00I N002 C00D 119.8(2) . . ?
C00A N003 S001 105.62(19) . . ?
C00C N004 S001 106.23(19) . . ?
C00M C005 N002 119.8(2) . . ?
C00N C005 N002 120.8(2) . . ?
C00N C005 C00M 119.4(3) . . ?
C007 C006 C00E 120.9(2) . . ?
C007 C006 C00O 121.1(2) . . ?
C00O C006 C00E 118.0(3) . . ?
C006 C007 C00F 122.4(3) . . ?
C00A C007 C006 117.5(2) . . ?
C00A C007 C00F 120.0(3) . . ?
C00B C008 C009 120.1(2) . . ?
C00K C008 C009 121.6(2) . . ?
C00K C008 C00B 118.1(2) . . ?
C00C C009 C008 119.4(2) . . ?
C00E C009 C008 124.0(2) . . ?
C00E C009 C00C 116.4(2) . . ?
N003 C00A C007 124.9(2) . . ?
N003 C00A C00C 113.7(2) . . ?
C007 C00A C00C 121.4(2) . . ?
C00G C00B C008 121.1(3) . . ?
N004 C00C C009 126.1(2) . . ?
N004 C00C C00A 112.3(2) . . ?
C009 C00C C00A 121.6(2) . . ?
C00G C00D N002 119.2(3) . . ?
C00G C00D C00P 119.8(2) . . ?
C00P C00D N002 120.8(3) . . ?
C009 C00E C006 121.5(2) . . ?
C009 C00E C00J 122.2(2) . . ?
C00J C00E C006 116.3(2) . . ?
C010 C00F C007 120.0(3) . . ?
C010 C00F C012 118.5(3) . . ?
C012 C00F C007 121.3(3) . . ?
C00D C00G C00B 119.8(3) . . ?
C00I C00H C00L 120.2(3) . . ?
C00V C00H C00I 117.2(3) . . ?
C00V C00H C00L 122.4(3) . . ?
C00H C00I N002 119.4(3) . . ?
C00T C00I N002 120.7(2) . . ?
C00T C00I C00H 119.9(3) . . ?
C00S C00J C00E 120.6(3) . . ?
C00P C00K C008 120.7(3) . . ?
C00H C00L C00M 109.3(2) . . ?
C00H C00L C00Y 108.0(3) . . ?
C00H C00L C014 112.0(3) . . ?
C00M C00L C00Y 107.2(3) . . ?
C00M C00L C014 111.8(3) . . ?
C014 C00L C00Y 108.4(3) . . ?
C005 C00M C00L 119.7(3) . . ?
C00U C00M C005 117.6(3) . . ?
C00U C00M C00L 122.4(3) . . ?
C00R C00N C005 121.0(3) . . ?
C00X C00O C006 122.0(3) . . ?
C00D C00P C00K 120.4(3) . . ?
C015 C00Q C00Z 120.8(3) . . ?
C015 C00Q C016 120.4(3) . . ?
C016 C00Q C00Z 118.7(3) . . ?
C00N C00R C00W 120.1(3) . . ?
C00X C00S C00J 122.9(3) . . ?
C011 C00T C00I 121.3(3) . . ?
C00W C00U C00M 122.6(3) . . ?
C013 C00V C00H 122.6(3) . . ?
C00R C00W C00U 119.2(3) . . ?
C00O C00X C00S 120.2(3) . . ?
N017 C00Z C00Q 179.2(5) . . ?
C00F C010 C016 121.0(3) . . ?
C013 C011 C00T 118.9(3) . . ?
C015 C012 C00F 121.1(3) . . ?
C00V C013 C011 119.8(3) . . ?
C00Q C015 C012 119.5(3) . . ?
C00Q C016 C010 119.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
"Re-crystallisation from solvent: Dichloromethane ?Jiǎchún 2 / 5000 ???? Methanol"
_chemical_compound_source        'sun light'
_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DMAC-NZP
_database_code_depnum_ccdc_archive 'CCDC 2115527'
loop_
_audit_author_name
_audit_author_address
'Ying Gao'
;Jilin University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H27 N3 S'
_chemical_formula_sum            'C37 H27 N3 S'
_chemical_formula_weight         545.67
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.333(2)
_cell_length_b                   10.0872(14)
_cell_length_c                   31.773(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5555.3(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2257
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            132711
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_temperature      98.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5585
_reflns_number_total             9732
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2100 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.39(7)
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         9732
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.079
_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)+(0.0733P)²+1.0991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C45
 1.41 with sigma of 0.02
 C47-C46
 1.424 with sigma of 0.02
 C45-C46
 1.424 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C47(H47), C48(H48), C18(H18), C2(H2), C45(H45), C69(H69), C21(H21), C20(H20),
 C33(H33), C63(H63), C17(H17), C11(H11), C54(H54), C31(H31), C68(H68), C67(H67),
  C55(H55), C3(H3), C30(H30), C66(H66), C23(H23), C9(H9), C26(H26), C32(H32),
 C12(H12), C58(H58), C62(H62), C4(H4), C10(H10), C46(H46), C41(H41), C60(H60),
 C57(H57), C40(H40), C24(H24), C25(H25), C61(H61), C38(H38), C6(H6), C42(H42),
 C39(H39), C5(H5)
3.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C71(H71A,H71B,H71C), C72(H72A,H72B,
 H72C)
;
_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
S1 S 0.17691(13) 0.6895(3) 0.59910(8) 0.0646(7) Uani 1 1 d . . . . .
S2 S -0.06034(16) -0.1944(3) 0.40213(8) 0.0755(8) Uani 1 1 d . . . . .
N3 N 0.5313(3) 0.5702(6) 0.45431(17) 0.0397(15) Uani 1 1 d . . . . .
C1 C 0.2433(4) 0.5671(8) 0.7315(2) 0.0427(19) Uani 1 1 d . . . . .
C8 C 0.3666(5) 0.5189(8) 0.6903(3) 0.039(2) Uani 1 1 d . . . . .
C47 C 0.2767(4) 0.0649(8) 0.3036(2) 0.0358(18) Uani 1 1 d D . . . .
H47 H 0.3282 0.0965 0.3013 0.043 Uiso 1 1 calc R . . . .
C19 C 0.4949(4) 0.5624(9) 0.4954(2) 0.041(2) Uani 1 1 d . . . . .
N6 N 0.2880(4) 0.0537(7) 0.54382(19) 0.0487(17) Uani 1 1 d . . . . .
N2 N 0.2601(4) 0.6455(7) 0.58083(19) 0.0520(18) Uani 1 1 d . . . . .
C00A C 0.2586(4) 0.6105(8) 0.6537(2) 0.0389(18) Uani 1 1 d . . . . .
N1 N 0.1860(4) 0.6614(7) 0.6487(2) 0.0510(19) Uani 1 1 d . . . . .
C13 C 0.4107(5) 0.5151(8) 0.6520(3) 0.039(2) Uani 1 1 d . . . . .
C48 C 0.2498(5) 0.0264(8) 0.3431(3) 0.048(2) Uani 1 1 d . . . . .
H48 H 0.2825 0.0314 0.3671 0.058 Uiso 1 1 calc R . . . .
N4 N -0.0519(4) -0.1715(8) 0.3514(2) 0.058(2) Uani 1 1 d . . . . .
C7 C 0.2900(4) 0.5670(8) 0.6919(2) 0.0374(18) Uani 1 1 d . . . . .
C18 C 0.4881(5) 0.6746(8) 0.5195(2) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.5105 0.7551 0.5099 0.058 Uiso 1 1 calc R . . . .
C34 C 0.4963(4) 0.6545(7) 0.4240(2) 0.0368(17) Uani 1 1 d . . . . .
C2 C 0.2042(5) 0.4589(10) 0.7446(3) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.2060 0.3805 0.7281 0.066 Uiso 1 1 calc R . . . .
N5 N 0.0232(4) -0.1485(7) 0.4193(2) 0.0580(19) Uani 1 1 d . . . . .
C16 C 0.4198(4) 0.5534(9) 0.5726(2) 0.0405(19) Uani 1 1 d . . . . .
C15 C 0.3010(4) 0.6025(8) 0.6150(2) 0.0404(19) Uani 1 1 d . . . . .
C22 C 0.6121(4) 0.5481(8) 0.4518(2) 0.0396(18) Uani 1 1 d . . . . .
C51 C 0.0645(5) -0.1089(8) 0.3848(2) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.3769(4) 0.5557(8) 0.6138(2) 0.0404(19) Uani 1 1 d . . . . .
C50 C 0.1407(5) -0.0556(8) 0.3858(2) 0.0422(19) Uani 1 1 d . . . . .
C64 C 0.2838(4) 0.1610(8) 0.6118(2) 0.0419(19) Uani 1 1 d . . . . .
C49 C 0.1726(5) -0.0204(8) 0.3471(3) 0.042(2) Uani 1 1 d . . . . .
C29 C 0.5327(4) 0.6728(8) 0.3852(2) 0.0382(18) Uani 1 1 d . . . . .
C28 C 0.6008(5) 0.5852(8) 0.3734(2) 0.044(2) Uani 1 1 d . . . . .
C45 C 0.1634(6) 0.0137(9) 0.2704(3) 0.056(3) Uani 1 1 d D . . . .
H45 H 0.1349 0.0097 0.2449 0.067 Uiso 1 1 calc R . . . .
C43 C 0.0527(5) -0.0783(8) 0.3077(2) 0.045(2) Uani 1 1 d . . . . .
C69 C 0.4155(6) 0.0265(9) 0.5109(3) 0.060(3) Uani 1 1 d . . . . .
H69 H 0.3924 0.0113 0.4842 0.072 Uiso 1 1 calc R . . . .
C21 C 0.4291(5) 0.4402(9) 0.5490(2) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.4099 0.3580 0.5592 0.063 Uiso 1 1 calc R . . . .
C27 C 0.6483(5) 0.5614(8) 0.4124(2) 0.0406(19) Uani 1 1 d . . . . .
C20 C 0.4666(5) 0.4455(9) 0.5101(3) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.4725 0.3670 0.4939 0.065 Uiso 1 1 calc R . . . .
C65 C 0.4045(5) 0.0657(8) 0.5856(2) 0.044(2) Uani 1 1 d . . . . .
C53 C 0.1803(5) -0.0326(9) 0.4267(3) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.4266(5) 0.7181(9) 0.4321(3) 0.051(2) Uani 1 1 d . . . . .
H33 H 0.3998 0.7006 0.4575 0.061 Uiso 1 1 calc R . . . .
C70 C 0.3698(5) 0.0490(9) 0.5464(2) 0.046(2) Uani 1 1 d . . . . .
C014 C 0.3532(5) 0.0782(8) 0.6241(2) 0.045(2) Uani 1 1 d . . . . .
C63 C 0.2488(5) 0.2523(8) 0.6390(2) 0.049(2) Uani 1 1 d . . . . .
H63 H 0.2725 0.2707 0.6653 0.058 Uiso 1 1 calc R . . . .
C17 C 0.4495(5) 0.6726(9) 0.5572(2) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.4430 0.7522 0.5728 0.060 Uiso 1 1 calc R . . . .
C11 C 0.5194(4) 0.4279(9) 0.6915(3) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.5711 0.3965 0.6923 0.058 Uiso 1 1 calc R . . . .
C59 C 0.2490(5) 0.1403(8) 0.5724(2) 0.045(2) Uani 1 1 d . . . . .
C52 C 0.0220(5) -0.1206(8) 0.3463(2) 0.0442(19) Uani 1 1 d . . . . .
C54 C 0.1932(5) -0.1315(8) 0.4563(2) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.1772 -0.2198 0.4507 0.059 Uiso 1 1 calc R . . . .
C31 C 0.4333(5) 0.8314(9) 0.3665(3) 0.052(2) Uani 1 1 d . . . . .
H31 H 0.4130 0.8943 0.3472 0.062 Uiso 1 1 calc R . . . .
C68 C 0.4957(7) 0.0267(11) 0.5151(4) 0.073(3) Uani 1 1 d . . . . .
H68 H 0.5270 0.0113 0.4911 0.088 Uiso 1 1 calc R . . . .
C67 C 0.5297(6) 0.0483(11) 0.5526(4) 0.073(3) Uani 1 1 d . . . . .
H67 H 0.5843 0.0506 0.5549 0.087 Uiso 1 1 calc R . . . .
C55 C 0.2297(5) -0.1011(9) 0.4940(2) 0.049(2) Uani 1 1 d . . . . .
H55 H 0.2395 -0.1697 0.5138 0.059 Uiso 1 1 calc R . . . .
C3 C 0.1614(5) 0.4590(11) 0.7817(3) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.1341 0.3821 0.7904 0.071 Uiso 1 1 calc R . . . .
C30 C 0.5004(5) 0.7647(8) 0.3577(2) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.5258 0.7818 0.3317 0.056 Uiso 1 1 calc R . . . .
C66 C 0.4836(5) 0.0673(9) 0.5880(3) 0.057(2) Uani 1 1 d . . . . .
H66 H 0.5075 0.0817 0.6145 0.069 Uiso 1 1 calc R . . . .
C23 C 0.6552(6) 0.5150(8) 0.4870(3) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.6298 0.5030 0.5132 0.060 Uiso 1 1 calc R . . . .
C9 C 0.4037(5) 0.4733(9) 0.7277(3) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.3756 0.4737 0.7534 0.060 Uiso 1 1 calc R . . . .
C44 C 0.1283(5) -0.0295(8) 0.3078(3) 0.043(2) Uani 1 1 d . . . . .
C26 C 0.7283(5) 0.5452(9) 0.4110(3) 0.055(2) Uani 1 1 d . . . . .
H26 H 0.7542 0.5545 0.3848 0.066 Uiso 1 1 calc R . . . .
C32 C 0.3964(5) 0.8055(9) 0.4037(3) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.3491 0.8489 0.4098 0.063 Uiso 1 1 calc R . . . .
C12 C 0.4882(5) 0.4707(9) 0.6543(3) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.5191 0.4705 0.6296 0.056 Uiso 1 1 calc R . . . .
C36 C 0.5690(6) 0.4514(9) 0.3579(3) 0.062(3) Uani 1 1 d . . . . .
H36A H 0.5395 0.4649 0.3320 0.094 Uiso 1 1 calc GR . . . .
H36B H 0.5354 0.4132 0.3796 0.094 Uiso 1 1 calc GR . . . .
H36C H 0.6120 0.3908 0.3524 0.094 Uiso 1 1 calc GR . . . .
C37 C 0.0046(5) -0.0786(8) 0.2687(2) 0.048(2) Uani 1 1 d . . . . .
C58 C 0.2035(5) 0.0956(9) 0.4361(3) 0.059(2) Uani 1 1 d . . . . .
H58 H 0.1947 0.1645 0.4163 0.071 Uiso 1 1 calc R . . . .
C35 C 0.6488(5) 0.6461(9) 0.3376(2) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.6742 0.7268 0.3477 0.085 Uiso 1 1 calc GR . . . .
H35B H 0.6148 0.6681 0.3139 0.085 Uiso 1 1 calc GR . . . .
H35C H 0.6878 0.5822 0.3283 0.085 Uiso 1 1 calc GR . . . .
C71 C 0.3245(5) -0.0624(9) 0.6366(3) 0.059(2) Uani 1 1 d . . . . .
H71A H 0.2970 -0.1024 0.6128 0.089 Uiso 1 1 calc GR . . . .
H71B H 0.2897 -0.0555 0.6608 0.089 Uiso 1 1 calc GR . . . .
H71C H 0.3689 -0.1179 0.6441 0.089 Uiso 1 1 calc GR . . . .
C62 C 0.1815(5) 0.3158(9) 0.6288(3) 0.053(2) Uani 1 1 d . . . . .
H62 H 0.1596 0.3785 0.6476 0.063 Uiso 1 1 calc R . . . .
C4 C 0.1594(5) 0.5719(12) 0.8051(3) 0.067(3) Uani 1 1 d . . . . .
H4 H 0.1299 0.5741 0.8303 0.081 Uiso 1 1 calc R . . . .
C56 C 0.2517(6) 0.0268(9) 0.5033(2) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.4762(5) 0.4301(10) 0.7278(3) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.4986 0.4002 0.7534 0.070 Uiso 1 1 calc R . . . .
C46 C 0.2349(6) 0.0597(11) 0.2695(3) 0.073(3) Uani 1 1 d D . . . .
H46 H 0.2560 0.0895 0.2436 0.088 Uiso 1 1 calc R . . . .
C41 C -0.0787(5) 0.0305(11) 0.2186(3) 0.060(3) Uani 1 1 d . . . . .
H41 H -0.1062 0.1079 0.2107 0.072 Uiso 1 1 calc R . . . .
C60 C 0.1802(5) 0.2018(9) 0.5631(3) 0.056(2) Uani 1 1 d . . . . .
H60 H 0.1558 0.1845 0.5369 0.068 Uiso 1 1 calc R . . . .
C57 C 0.2397(6) 0.1251(9) 0.4743(3) 0.062(3) Uani 1 1 d . . . . .
H57 H 0.2559 0.2132 0.4801 0.074 Uiso 1 1 calc R . . . .
C40 C -0.0838(6) -0.0796(12) 0.1948(3) 0.069(3) Uani 1 1 d . . . . .
H40 H -0.1134 -0.0806 0.1696 0.083 Uiso 1 1 calc R . . . .
C24 C 0.7335(6) 0.4992(8) 0.4847(3) 0.055(3) Uani 1 1 d . . . . .
H24 H 0.7620 0.4769 0.5093 0.066 Uiso 1 1 calc R . . . .
C72 C 0.3957(5) 0.1355(10) 0.6623(3) 0.067(3) Uani 1 1 d . . . . .
H72A H 0.3598 0.1427 0.6860 0.100 Uiso 1 1 calc GR . . . .
H72B H 0.4159 0.2235 0.6553 0.100 Uiso 1 1 calc GR . . . .
H72C H 0.4385 0.0768 0.6700 0.100 Uiso 1 1 calc GR . . . .
C25 C 0.7710(6) 0.5159(10) 0.4469(3) 0.065(3) Uani 1 1 d . . . . .
H25 H 0.8255 0.5074 0.4453 0.078 Uiso 1 1 calc R . . . .
C61 C 0.1459(5) 0.2883(10) 0.5912(3) 0.063(3) Uani 1 1 d . . . . .
H61 H 0.0979 0.3285 0.5846 0.076 Uiso 1 1 calc R . . . .
C38 C -0.0016(7) -0.1916(11) 0.2439(3) 0.093(4) Uani 1 1 d . . . . .
H38 H 0.0244 -0.2707 0.2518 0.111 Uiso 1 1 calc R . . . .
C6 C 0.2401(7) 0.6791(10) 0.7559(3) 0.089(4) Uani 1 1 d . . . . .
H6 H 0.2666 0.7568 0.7471 0.106 Uiso 1 1 calc R . . . .
C42 C -0.0331(6) 0.0321(11) 0.2551(3) 0.060(3) Uani 1 1 d . . . . .
H42 H -0.0285 0.1120 0.2707 0.072 Uiso 1 1 calc R . . . .
C39 C -0.0452(8) -0.1886(12) 0.2079(4) 0.105(4) Uani 1 1 d . . . . .
H39 H -0.0486 -0.2669 0.1915 0.126 Uiso 1 1 calc R . . . .
C5 C 0.1988(8) 0.6805(12) 0.7931(3) 0.100(4) Uani 1 1 d . . . . .
H5 H 0.1982 0.7578 0.8102 0.120 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 N2 1.617(7) . ?
S1 N1 1.608(7) . ?
S2 N4 1.635(8) . ?
S2 N5 1.616(7) . ?
N3 C19 1.452(9) . ?
N3 C34 1.421(9) . ?
N3 C22 1.420(9) . ?
C1 C7 1.497(10) . ?
C1 C2 1.351(12) . ?
C1 C6 1.371(13) . ?
C8 C13 1.440(11) . ?
C8 C7 1.414(11) . ?
C8 C9 1.427(12) . ?
C47 C48 1.396(12) . ?
C47 C46 1.303(11) . ?
C19 C18 1.371(11) . ?
C19 C20 1.360(12) . ?
N6 C70 1.420(10) . ?
N6 C59 1.429(10) . ?
N6 C56 1.457(10) . ?
N2 C15 1.367(9) . ?
C00A N1 1.369(10) . ?
C00A C7 1.402(10) . ?
C00A C15 1.434(10) . ?
C13 C14 1.408(11) . ?
C13 C12 1.418(11) . ?
C48 C49 1.425(11) . ?
N4 C52 1.389(10) . ?
C18 C17 1.372(10) . ?
C34 C29 1.396(10) . ?
C34 C33 1.391(10) . ?
C2 C3 1.393(12) . ?
N5 C51 1.370(10) . ?
C16 C14 1.506(10) . ?
C16 C21 1.376(12) . ?
C16 C17 1.397(11) . ?
C15 C14 1.398(11) . ?
C22 C27 1.407(10) . ?
C22 C23 1.384(12) . ?
C51 C50 1.425(11) . ?
C51 C52 1.434(10) . ?
C50 C49 1.394(11) . ?
C50 C53 1.487(11) . ?
C64 C014 1.515(11) . ?
C64 C63 1.401(11) . ?
C64 C59 1.406(10) . ?
C49 C44 1.469(12) . ?
C29 C28 1.521(11) . ?
C29 C30 1.394(10) . ?
C28 C27 1.508(11) . ?
C28 C36 1.539(12) . ?
C28 C35 1.538(10) . ?
C45 C44 1.404(12) . ?
C45 C46 1.323(11) . ?
C43 C52 1.403(11) . ?
C43 C44 1.400(12) . ?
C43 C37 1.494(11) . ?
C69 C70 1.398(12) . ?
C69 C68 1.397(14) . ?
C21 C20 1.396(11) . ?
C27 C26 1.397(11) . ?
C65 C70 1.394(11) . ?
C65 C014 1.515(11) . ?
C65 C66 1.373(11) . ?
C53 C54 1.389(11) . ?
C53 C58 1.387(12) . ?
C33 C32 1.365(11) . ?
C014 C71 1.554(12) . ?
C014 C72 1.533(11) . ?
C63 C62 1.370(12) . ?
C11 C12 1.370(11) . ?
C11 C10 1.373(11) . ?
C59 C60 1.377(11) . ?
C54 C55 1.390(11) . ?
C31 C30 1.372(11) . ?
C31 C32 1.368(12) . ?
C68 C67 1.346(16) . ?
C67 C66 1.393(13) . ?
C55 C56 1.377(12) . ?
C3 C4 1.362(14) . ?
C23 C24 1.369(13) . ?
C9 C10 1.331(12) . ?
C26 C25 1.391(13) . ?
C37 C38 1.392(12) . ?
C37 C42 1.364(12) . ?
C58 C57 1.398(11) . ?
C62 C61 1.371(12) . ?
C4 C5 1.345(14) . ?
C56 C57 1.370(12) . ?
C41 C40 1.347(14) . ?
C41 C42 1.403(13) . ?
C60 C61 1.384(12) . ?
C40 C39 1.353(15) . ?
C24 C25 1.377(14) . ?
C38 C39 1.370(13) . ?
C6 C5 1.384(13) . ?

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
N1 S1 N2 102.5(4) . . ?
N5 S2 N4 102.3(4) . . ?
C34 N3 C19 117.2(6) . . ?
C22 N3 C19 118.0(6) . . ?
C22 N3 C34 118.5(6) . . ?
C2 C1 C7 122.0(8) . . ?
C2 C1 C6 118.2(8) . . ?
C6 C1 C7 119.8(8) . . ?
C7 C8 C13 122.5(8) . . ?
C7 C8 C9 120.3(7) . . ?
C9 C8 C13 117.2(8) . . ?
C46 C47 C48 123.4(8) . . ?
C18 C19 N3 119.6(7) . . ?
C20 C19 N3 120.9(7) . . ?
C20 C19 C18 119.5(7) . . ?
C70 N6 C59 117.1(6) . . ?
C70 N6 C56 118.4(7) . . ?
C59 N6 C56 118.1(7) . . ?
C15 N2 S1 105.3(5) . . ?
N1 C00A C7 125.1(7) . . ?
N1 C00A C15 113.2(7) . . ?
C7 C00A C15 121.7(7) . . ?
C00A N1 S1 105.6(5) . . ?
C14 C13 C8 120.0(7) . . ?
C14 C13 C12 122.1(7) . . ?
C12 C13 C8 117.9(8) . . ?
C47 C48 C49 119.1(8) . . ?
C52 N4 S2 104.4(6) . . ?
C8 C7 C1 122.5(7) . . ?
C00A C7 C1 121.2(7) . . ?
C00A C7 C8 116.2(7) . . ?
C19 C18 C17 121.1(8) . . ?
C29 C34 N3 118.9(6) . . ?
C33 C34 N3 121.5(7) . . ?
C33 C34 C29 119.6(7) . . ?
C1 C2 C3 121.8(9) . . ?
C51 N5 S2 106.3(5) . . ?
C21 C16 C14 123.0(8) . . ?
C21 C16 C17 118.7(7) . . ?
C17 C16 C14 118.3(8) . . ?
N2 C15 C00A 113.4(7) . . ?
N2 C15 C14 125.0(7) . . ?
C14 C15 C00A 121.6(7) . . ?
C27 C22 N3 118.3(7) . . ?
C23 C22 N3 121.7(7) . . ?
C23 C22 C27 120.0(7) . . ?
N5 C51 C50 125.2(7) . . ?
N5 C51 C52 113.0(7) . . ?
C50 C51 C52 121.8(7) . . ?
C13 C14 C16 122.6(7) . . ?
C15 C14 C13 117.9(7) . . ?
C15 C14 C16 119.5(7) . . ?
C51 C50 C53 120.5(7) . . ?
C49 C50 C51 116.3(7) . . ?
C49 C50 C53 123.1(7) . . ?
C63 C64 C014 123.2(7) . . ?
C63 C64 C59 117.5(8) . . ?
C59 C64 C014 119.2(7) . . ?
C48 C49 C44 115.8(8) . . ?
C50 C49 C48 122.4(8) . . ?
C50 C49 C44 121.8(8) . . ?
C34 C29 C28 119.5(7) . . ?
C30 C29 C34 117.4(7) . . ?
C30 C29 C28 122.9(7) . . ?
C29 C28 C36 108.1(7) . . ?
C29 C28 C35 111.8(7) . . ?
C27 C28 C29 108.2(6) . . ?
C27 C28 C36 108.6(7) . . ?
C27 C28 C35 112.1(7) . . ?
C35 C28 C36 107.9(7) . . ?
C46 C45 C44 122.2(10) . . ?
C52 C43 C37 120.8(8) . . ?
C44 C43 C52 117.5(7) . . ?
C44 C43 C37 121.6(7) . . ?
C68 C69 C70 119.1(10) . . ?
C16 C21 C20 120.4(8) . . ?
C22 C27 C28 120.3(7) . . ?
C26 C27 C22 117.4(7) . . ?
C26 C27 C28 122.3(7) . . ?
C19 C20 C21 120.3(8) . . ?
C70 C65 C014 118.5(7) . . ?
C66 C65 C70 118.7(8) . . ?
C66 C65 C014 122.7(7) . . ?
C54 C53 C50 123.6(8) . . ?
C58 C53 C50 117.9(8) . . ?
C58 C53 C54 118.5(7) . . ?
C32 C33 C34 120.6(8) . . ?
C69 C70 N6 121.6(8) . . ?
C65 C70 N6 118.6(7) . . ?
C65 C70 C69 119.8(8) . . ?
C64 C014 C65 107.7(6) . . ?
C64 C014 C71 108.4(7) . . ?
C64 C014 C72 112.1(7) . . ?
C65 C014 C71 108.6(7) . . ?
C65 C014 C72 112.8(7) . . ?
C72 C014 C71 107.1(7) . . ?
C62 C63 C64 122.1(8) . . ?
C18 C17 C16 119.9(8) . . ?
C12 C11 C10 120.2(8) . . ?
C64 C59 N6 117.0(7) . . ?
C60 C59 N6 123.3(7) . . ?
C60 C59 C64 119.7(8) . . ?
N4 C52 C51 113.9(7) . . ?
N4 C52 C43 124.4(7) . . ?
C43 C52 C51 121.7(7) . . ?
C53 C54 C55 119.9(8) . . ?
C32 C31 C30 118.6(8) . . ?
C67 C68 C69 121.4(11) . . ?
C68 C67 C66 119.0(10) . . ?
C56 C55 C54 121.2(7) . . ?
C4 C3 C2 118.5(10) . . ?
C31 C30 C29 122.6(8) . . ?
C65 C66 C67 121.8(9) . . ?
C24 C23 C22 121.4(9) . . ?
C10 C9 C8 122.1(8) . . ?
C45 C44 C49 118.3(8) . . ?
C43 C44 C49 120.8(8) . . ?
C43 C44 C45 120.9(8) . . ?
C25 C26 C27 121.7(8) . . ?
C33 C32 C31 121.0(8) . . ?
C11 C12 C13 121.2(8) . . ?
C38 C37 C43 121.1(8) . . ?
C42 C37 C43 121.9(8) . . ?
C42 C37 C38 117.0(9) . . ?
C53 C58 C57 121.1(8) . . ?
C63 C62 C61 119.6(8) . . ?
C5 C4 C3 120.9(9) . . ?
C55 C56 N6 118.9(8) . . ?
C57 C56 N6 121.7(8) . . ?
C57 C56 C55 119.4(8) . . ?
C9 C10 C11 121.3(8) . . ?
C47 C46 C45 121.1(9) . . ?
C40 C41 C42 120.8(10) . . ?
C59 C60 C61 121.2(8) . . ?
C56 C57 C58 119.9(8) . . ?
C41 C40 C39 117.6(10) . . ?
C23 C24 C25 119.9(9) . . ?
C24 C25 C26 119.4(9) . . ?
C62 C61 C60 119.8(8) . . ?
C39 C38 C37 119.9(10) . . ?
C1 C6 C5 120.8(10) . . ?
C37 C42 C41 121.5(10) . . ?
C40 C39 C38 123.3(10) . . ?
C4 C5 C6 119.8(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
