# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_111a
_database_code_depnum_ccdc_archive 'CCDC 1942790'
loop_
_audit_author_name
_audit_author_address
'Wenpeng Ye'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 N2 O2'
_chemical_formula_sum            'C28 H18 N2 O2'
_chemical_formula_weight         414.44
_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'
O O 0.0106 0.0060 '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                   3.921(4)
_cell_length_b                   23.22(2)
_cell_length_c                   10.935(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.07(2)
_cell_angle_gamma                90
_cell_volume                     994.4(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    69
_cell_measurement_temperature    300.34
_cell_measurement_theta_max      0.996
_cell_measurement_theta_min      0.995
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5200
_diffrn_reflns_point_group_measured_fraction_full 0.563
_diffrn_reflns_point_group_measured_fraction_max 0.532
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.661
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      300.34
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.128
_reflns_Friedel_fraction_full    0.151
_reflns_Friedel_fraction_max     0.123
_reflns_number_gt                1432
_reflns_number_total             2729
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 132 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -10.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2729
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      1.038
_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)+(0.1164P)²+0.2805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2523
_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:
 C11(H11), C00F(H00F), C00G(H00G), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C10(H10)
;
_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
O001 O 0.5299(13) 0.5686(2) 0.6346(5) 0.0412(14) Uani 1 1 d . . . . .
O002 O -0.0075(15) 0.4314(2) 0.6210(6) 0.0453(15) Uani 1 1 d . . . . .
N2 N 0.123(2) 0.4536(3) 1.0229(7) 0.058(2) Uani 1 1 d . . . . .
C004 C -0.113(2) 0.4059(3) 0.5103(9) 0.043(2) Uani 1 1 d . . . . .
C005 C 0.775(2) 0.6500(3) 0.5514(8) 0.039(2) Uani 1 1 d . . . . .
N1 N 0.389(2) 0.5477(3) 1.0303(8) 0.061(3) Uani 1 1 d . . . . .
C007 C 0.753(2) 0.6595(3) 0.6829(9) 0.043(2) Uani 1 1 d . . . . .
C008 C 0.602(2) 0.6086(3) 0.7271(8) 0.041(2) Uani 1 1 d . . . . .
C009 C 0.635(2) 0.5940(3) 0.5257(7) 0.037(2) Uani 1 1 d . . . . .
C00A C -0.087(2) 0.3928(3) 0.7138(8) 0.038(2) Uani 1 1 d . . . . .
C00B C -0.034(2) 0.4011(3) 0.8375(8) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.257(2) 0.5007(4) 0.8371(8) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.2571 0.5007 0.7520 0.051 Uiso 1 1 calc R . . . .
C00D C -0.2630(19) 0.3509(3) 0.5285(10) 0.048(3) Uani 1 1 d . . . . .
C00E C 0.123(2) 0.4531(3) 0.9019(8) 0.041(2) Uani 1 1 d . . . . .
C00F C 0.894(2) 0.6805(4) 0.4497(9) 0.046(2) Uani 1 1 d . . . . .
H00F H 0.9915 0.7167 0.4613 0.055 Uiso 1 1 calc R . . . .
C00G C 0.843(2) 0.7036(3) 0.7625(9) 0.043(2) Uani 1 1 d . . . . .
H00G H 0.9424 0.7371 0.7340 0.052 Uiso 1 1 calc R . . . .
C00H C -0.251(2) 0.3425(3) 0.6603(9) 0.041(2) Uani 1 1 d . . . . .
C00I C 0.540(2) 0.6005(4) 0.8541(8) 0.042(2) Uani 1 1 d . . . . .
C00J C -0.072(2) 0.4288(4) 0.3950(8) 0.046(2) Uani 1 1 d . . . . .
H00J H 0.0367 0.4639 0.3851 0.055 Uiso 1 1 calc R . . . .
C00K C 0.606(2) 0.5703(4) 0.4117(8) 0.047(2) Uani 1 1 d . . . . .
H00K H 0.5093 0.5341 0.3986 0.056 Uiso 1 1 calc R . . . .
C00L C -0.290(2) 0.3047(4) 0.8633(10) 0.048(3) Uani 1 1 d . . . . .
H00L H -0.3596 0.2757 0.9150 0.058 Uiso 1 1 calc R . . . .
C00M C -0.385(2) 0.3204(3) 0.4252(11) 0.055(3) Uani 1 1 d . . . . .
H00M H -0.4908 0.2850 0.4349 0.066 Uiso 1 1 calc R . . . .
C00N C 0.783(2) 0.6973(4) 0.8870(10) 0.057(3) Uani 1 1 d . . . . .
H00N H 0.8391 0.7270 0.9414 0.069 Uiso 1 1 calc R . . . .
C00O C -0.196(2) 0.3983(4) 0.2979(10) 0.055(3) Uani 1 1 d . . . . .
H00O H -0.1793 0.4142 0.2203 0.066 Uiso 1 1 calc R . . . .
C00P C 0.387(2) 0.5464(3) 0.9040(9) 0.039(2) Uani 1 1 d . . . . .
C00Q C -0.134(2) 0.3536(4) 0.9144(9) 0.051(3) Uani 1 1 d . . . . .
H00Q H -0.0930 0.3558 0.9988 0.062 Uiso 1 1 calc R . . . .
C00R C 0.637(2) 0.6463(4) 0.9300(10) 0.054(3) Uani 1 1 d . . . . .
H00R H 0.6034 0.6431 1.0133 0.065 Uiso 1 1 calc R . . . .
C00S C -0.352(2) 0.3425(4) 0.3072(10) 0.055(3) Uani 1 1 d . . . . .
H00S H -0.4268 0.3219 0.2380 0.066 Uiso 1 1 calc R . . . .
C00T C -0.346(2) 0.2979(3) 0.7385(11) 0.056(3) Uani 1 1 d . . . . .
H00T H -0.4456 0.2644 0.7066 0.067 Uiso 1 1 calc R . . . .
C00U C 0.865(2) 0.6569(4) 0.3329(9) 0.051(2) Uani 1 1 d . . . . .
H00U H 0.9385 0.6779 0.2669 0.061 Uiso 1 1 calc R . . . .
C00V C 0.729(2) 0.6030(4) 0.3136(9) 0.057(3) Uani 1 1 d . . . . .
H00V H 0.7182 0.5877 0.2350 0.069 Uiso 1 1 calc R . . . .
C10 C 0.266(3) 0.4991(6) 1.0816(9) 0.068(3) Uani 1 1 d . . . . .
H10 H 0.2828 0.4971 1.1666 0.081 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
O001 C008 1.391(10) . ?
O001 C009 1.410(9) . ?
O002 C004 1.391(10) . ?
O002 C00A 1.402(9) . ?
N2 C00E 1.324(10) . ?
N2 C10 1.343(14) . ?
C004 C00D 1.424(10) . ?
C004 C00J 1.387(12) . ?
C005 C007 1.462(12) . ?
C005 C009 1.432(11) . ?
C005 C00F 1.418(11) . ?
N1 C00P 1.381(11) . ?
N1 C10 1.361(14) . ?
C007 C008 1.419(11) . ?
C007 C00G 1.377(12) . ?
C008 C00I 1.435(12) . ?
C009 C00K 1.362(12) . ?
C00A C00B 1.371(12) . ?
C00A C00H 1.443(12) . ?
C00B C00E 1.513(12) . ?
C00B C00Q 1.455(10) . ?
C11 H11 0.9300 . ?
C11 C00E 1.429(11) . ?
C11 C00P 1.370(13) . ?
C00D C00H 1.452(13) . ?
C00D C00M 1.396(14) . ?
C00F H00F 0.9300 . ?
C00F C00U 1.389(14) . ?
C00G H00G 0.9300 . ?
C00G C00N 1.402(13) . ?
C00H C00T 1.405(12) . ?
C00I C00P 1.507(11) . ?
C00I C00R 1.390(13) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.344(13) . ?
C00K H00K 0.9300 . ?
C00K C00V 1.421(13) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.393(13) . ?
C00L C00T 1.380(14) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.401(15) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.407(12) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.441(12) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00V 1.371(14) . ?
C00V H00V 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C008 O001 C009 106.1(6) . . ?
C004 O002 C00A 106.8(6) . . ?
C00E N2 C10 117.5(8) . . ?
O002 C004 C00D 111.6(8) . . ?
C00J C004 O002 125.7(7) . . ?
C00J C004 C00D 122.7(9) . . ?
C009 C005 C007 106.8(6) . . ?
C00F C005 C007 137.3(8) . . ?
C00F C005 C009 116.0(8) . . ?
C10 N1 C00P 114.2(8) . . ?
C008 C007 C005 104.9(7) . . ?
C00G C007 C005 135.0(8) . . ?
C00G C007 C008 120.1(8) . . ?
O001 C008 C007 112.4(7) . . ?
O001 C008 C00I 125.3(7) . . ?
C007 C008 C00I 122.3(8) . . ?
O001 C009 C005 109.9(7) . . ?
C00K C009 O001 126.1(7) . . ?
C00K C009 C005 124.0(8) . . ?
O002 C00A C00H 109.7(7) . . ?
C00B C00A O002 126.6(7) . . ?
C00B C00A C00H 123.7(7) . . ?
C00A C00B C00E 127.5(7) . . ?
C00A C00B C00Q 115.6(8) . . ?
C00Q C00B C00E 116.9(8) . . ?
C00E C11 H11 121.0 . . ?
C00P C11 H11 121.0 . . ?
C00P C11 C00E 118.0(7) . . ?
C004 C00D C00H 105.5(9) . . ?
C00M C00D C004 117.9(9) . . ?
C00M C00D C00H 136.5(8) . . ?
N2 C00E C00B 116.8(7) . . ?
N2 C00E C11 120.6(8) . . ?
C11 C00E C00B 122.6(7) . . ?
C005 C00F H00F 119.7 . . ?
C00U C00F C005 120.6(8) . . ?
C00U C00F H00F 119.7 . . ?
C007 C00G H00G 120.5 . . ?
C007 C00G C00N 119.0(8) . . ?
C00N C00G H00G 120.5 . . ?
C00A C00H C00D 106.4(7) . . ?
C00T C00H C00A 118.5(9) . . ?
C00T C00H C00D 135.0(9) . . ?
C008 C00I C00P 123.5(8) . . ?
C00R C00I C008 115.0(8) . . ?
C00R C00I C00P 121.6(8) . . ?
C004 C00J H00J 121.2 . . ?
C00O C00J C004 117.5(8) . . ?
C00O C00J H00J 121.2 . . ?
C009 C00K H00K 121.4 . . ?
C009 C00K C00V 117.3(9) . . ?
C00V C00K H00K 121.4 . . ?
C00Q C00L H00L 118.9 . . ?
C00T C00L H00L 118.9 . . ?
C00T C00L C00Q 122.3(8) . . ?
C00D C00M H00M 119.5 . . ?
C00D C00M C00S 121.0(8) . . ?
C00S C00M H00M 119.5 . . ?
C00G C00N H00N 119.8 . . ?
C00G C00N C00R 120.4(8) . . ?
C00R C00N H00N 119.8 . . ?
C00J C00O H00O 118.2 . . ?
C00J C00O C00S 123.7(10) . . ?
C00S C00O H00O 118.2 . . ?
N1 C00P C00I 111.2(7) . . ?
C11 C00P N1 122.2(7) . . ?
C11 C00P C00I 126.5(8) . . ?
C00B C00Q H00Q 119.6 . . ?
C00L C00Q C00B 120.8(9) . . ?
C00L C00Q H00Q 119.6 . . ?
C00I C00R C00N 123.2(9) . . ?
C00I C00R H00R 118.4 . . ?
C00N C00R H00R 118.4 . . ?
C00M C00S C00O 117.1(9) . . ?
C00M C00S H00S 121.4 . . ?
C00O C00S H00S 121.4 . . ?
C00H C00T H00T 120.5 . . ?
C00L C00T C00H 119.0(9) . . ?
C00L C00T H00T 120.5 . . ?
C00F C00U H00U 119.5 . . ?
C00V C00U C00F 120.9(9) . . ?
C00V C00U H00U 119.5 . . ?
C00K C00V H00V 119.4 . . ?
C00U C00V C00K 121.1(9) . . ?
C00U C00V H00V 119.4 . . ?
N2 C10 N1 127.2(9) . . ?
N2 C10 H10 116.4 . . ?
N1 C10 H10 116.4 . . ?

_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_1111
_database_code_depnum_ccdc_archive 'CCDC 1942791'
loop_
_audit_author_name
_audit_author_address
'Wenpeng Ye'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 N2 S2'
_chemical_formula_sum            'C28 H16 N2 S2'
_chemical_formula_weight         444.55
_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      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                   22.596(11)
_cell_length_b                   8.272(4)
_cell_length_c                   23.381(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.048(16)
_cell_angle_gamma                90
_cell_volume                     4240(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    112
_cell_measurement_temperature    290.99
_cell_measurement_theta_max      0.973
_cell_measurement_theta_min      0.973
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.1
_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  0.1317
_diffrn_reflns_av_unetI/netI     0.1503
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35960
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.075
_diffrn_reflns_theta_min         1.124
_diffrn_ambient_temperature      290.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4244
_reflns_number_total             10142
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      0.942
_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)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1431
_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:
 C00G(H00G), C00U(H00U), C00W(H00W), C00Y(H00Y), C010(H010), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S)
;
_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
S4 S 0.01178(3) 0.17198(10) 0.54675(4) 0.0422(2) Uani 1 1 d . . . . .
S3 S 0.24599(4) 0.57166(10) 0.39070(4) 0.0435(2) Uani 1 1 d . . . . .
S1 S 0.71590(4) -0.03402(10) 0.39507(4) 0.0461(3) Uani 1 1 d . . . . .
S2 S 0.48058(4) 0.36442(10) 0.55684(5) 0.0498(3) Uani 1 1 d . . . . .
N005 N 0.07595(11) 0.3312(3) 0.47750(13) 0.0434(7) Uani 1 1 d . . . . .
N006 N 0.14795(11) 0.4563(3) 0.43039(13) 0.0427(7) Uani 1 1 d . . . . .
N007 N 0.61910(11) 0.0905(3) 0.43628(14) 0.0470(8) Uani 1 1 d . . . . .
N008 N 0.54745(11) 0.2066(3) 0.48699(14) 0.0483(8) Uani 1 1 d . . . . .
C009 C 0.02939(13) 0.3907(4) 0.43485(16) 0.0380(8) Uani 1 1 d . . . . .
C00A C 0.18080(13) 0.6358(3) 0.33788(15) 0.0354(8) Uani 1 1 d . . . . .
C00B C 0.72730(14) -0.2075(4) 0.30240(16) 0.0407(9) Uani 1 1 d . . . . .
C00C C -0.03316(13) 0.3485(3) 0.43990(16) 0.0380(8) Uani 1 1 d . . . . .
C00D C 0.26169(14) 0.7293(4) 0.29574(16) 0.0405(9) Uani 1 1 d . . . . .
C00E C 0.66215(14) -0.1839(4) 0.29559(16) 0.0426(9) Uani 1 1 d . . . . .
C00F C 0.11892(14) 0.6085(3) 0.33906(16) 0.0393(9) Uani 1 1 d . . . . .
C00G C 0.04140(13) 0.4838(4) 0.38914(16) 0.0414(9) Uani 1 1 d . . . . .
H00G H 0.0093 0.5248 0.3600 0.050 Uiso 1 1 calc R . . . .
C00H C -0.04309(13) 0.2538(3) 0.48701(15) 0.0362(8) Uani 1 1 d . . . . .
C00I C 0.64942(13) -0.0925(4) 0.34262(16) 0.0409(9) Uani 1 1 d . . . . .
C00J C 0.10175(13) 0.5154(3) 0.38719(15) 0.0365(8) Uani 1 1 d . . . . .
C00K C 0.19583(14) 0.7189(4) 0.28985(16) 0.0401(9) Uani 1 1 d . . . . .
C00L C 0.42629(13) 0.2767(4) 0.49773(17) 0.0441(10) Uani 1 1 d . . . . .
C00M C -0.10352(14) 0.2135(4) 0.49073(17) 0.0411(9) Uani 1 1 d . . . . .
C00N C 0.29351(14) 0.6535(4) 0.34830(15) 0.0415(9) Uani 1 1 d . . . . .
C00O C 0.57208(14) 0.0346(4) 0.39290(17) 0.0443(9) Uani 1 1 d . . . . .
C00P C 0.43779(13) 0.1841(4) 0.45061(17) 0.0437(9) Uani 1 1 d . . . . .
C00Q C -0.10420(14) 0.1159(4) 0.54275(17) 0.0424(9) Uani 1 1 d . . . . .
C00R C 0.58818(14) -0.0555(4) 0.34365(16) 0.0428(9) Uani 1 1 d . . . . .
C00S C 0.76172(14) -0.1309(4) 0.35355(16) 0.0414(9) Uani 1 1 d . . . . .
C00T C 0.50074(14) 0.1494(4) 0.44401(18) 0.0451(9) Uani 1 1 d . . . . .
C00U C 0.13205(14) 0.3690(4) 0.47280(16) 0.0449(9) Uani 1 1 d . . . . .
H00U H 0.1640 0.3302 0.5025 0.054 Uiso 1 1 calc R . . . .
C00V C 0.36395(14) 0.4082(4) 0.55464(18) 0.0481(10) Uani 1 1 d . . . . .
C00W C 0.07435(15) 0.6719(4) 0.29113(17) 0.0502(10) Uani 1 1 d . . . . .
H00W H 0.0334 0.6580 0.2905 0.060 Uiso 1 1 calc R . . . .
C00X C -0.04502(14) 0.0849(3) 0.57665(17) 0.0422(9) Uani 1 1 d . . . . .
C00Y C -0.15314(14) 0.2738(4) 0.44761(17) 0.0506(10) Uani 1 1 d . . . . .
H00Y H -0.1927 0.2503 0.4499 0.061 Uiso 1 1 calc R . . . .
C00Z C 0.36568(13) 0.3089(4) 0.50301(17) 0.0464(10) Uani 1 1 d . . . . .
C010 C 0.35808(14) 0.6450(4) 0.36242(17) 0.0511(10) Uani 1 1 d . . . . .
H010 H 0.3796 0.5953 0.3969 0.061 Uiso 1 1 calc R . . . .
C011 C 0.42299(15) 0.4436(4) 0.58812(18) 0.0502(10) Uani 1 1 d . . . . .
C012 C 0.51218(14) 0.0632(4) 0.39632(17) 0.0508(10) Uani 1 1 d . . . . .
H012 H 0.4798 0.0250 0.3669 0.061 Uiso 1 1 calc R . . . .
C013 C 0.82588(14) -0.1338(4) 0.36757(18) 0.0523(10) Uani 1 1 d . . . . .
H013 H 0.8488 -0.0829 0.4012 0.063 Uiso 1 1 calc R . . . .
C014 C -0.03480(16) -0.0038(4) 0.62918(18) 0.0545(10) Uani 1 1 d . . . . .
H014 H 0.0047 -0.0227 0.6514 0.065 Uiso 1 1 calc R . . . .
C015 C -0.08436(14) 0.4040(4) 0.39775(17) 0.0491(10) Uani 1 1 d . . . . .
H015 H -0.0787 0.4664 0.3664 0.059 Uiso 1 1 calc R . . . .
C016 C 0.38819(15) 0.7135(4) 0.32296(18) 0.0561(11) Uani 1 1 d . . . . .
H016 H 0.4306 0.7085 0.3316 0.067 Uiso 1 1 calc R . . . .
C017 C 0.29411(15) 0.7979(4) 0.25695(17) 0.0510(10) Uani 1 1 d . . . . .
H017 H 0.2732 0.8482 0.2224 0.061 Uiso 1 1 calc R . . . .
C018 C 0.75696(16) -0.2897(4) 0.26478(17) 0.0535(10) Uani 1 1 d . . . . .
H018 H 0.7344 -0.3407 0.2310 0.064 Uiso 1 1 calc R . . . .
C019 C 0.35707(16) 0.7894(4) 0.27081(18) 0.0566(11) Uani 1 1 d . . . . .
H019 H 0.3787 0.8341 0.2456 0.068 Uiso 1 1 calc R . . . .
C01A C 0.60373(14) 0.1721(4) 0.48003(18) 0.0525(10) Uani 1 1 d . . . . .
H01A H 0.6361 0.2100 0.5095 0.063 Uiso 1 1 calc R . . . .
C01B C 0.61472(16) -0.2385(4) 0.24907(17) 0.0553(10) Uani 1 1 d . . . . .
H01B H 0.6233 -0.3001 0.2188 0.066 Uiso 1 1 calc R . . . .
C01C C -0.14364(14) 0.3682(4) 0.40154(18) 0.0552(11) Uani 1 1 d . . . . .
H01C H -0.1768 0.4076 0.3732 0.066 Uiso 1 1 calc R . . . .
C01D C 0.14995(15) 0.7788(4) 0.24369(16) 0.0523(10) Uani 1 1 d . . . . .
H01D H 0.1598 0.8344 0.2127 0.063 Uiso 1 1 calc R . . . .
C01E C 0.08953(16) 0.7544(4) 0.24466(18) 0.0571(11) Uani 1 1 d . . . . .
H01E H 0.0587 0.7936 0.2139 0.069 Uiso 1 1 calc R . . . .
C01F C -0.15427(15) 0.0548(4) 0.56208(19) 0.0547(11) Uani 1 1 d . . . . .
H01F H -0.1939 0.0735 0.5401 0.066 Uiso 1 1 calc R . . . .
C01G C 0.85367(16) -0.2159(4) 0.32912(19) 0.0601(11) Uani 1 1 d . . . . .
H01G H 0.8960 -0.2188 0.3374 0.072 Uiso 1 1 calc R . . . .
C01H C 0.54287(15) -0.1112(4) 0.29489(18) 0.0556(11) Uani 1 1 d . . . . .
H01H H 0.5023 -0.0872 0.2935 0.067 Uiso 1 1 calc R . . . .
C01I C 0.31678(15) 0.2419(4) 0.46137(19) 0.0588(11) Uani 1 1 d . . . . .
H01I H 0.2770 0.2597 0.4644 0.071 Uiso 1 1 calc R . . . .
C01J C 0.31348(15) 0.4680(4) 0.5742(2) 0.0585(12) Uani 1 1 d . . . . .
H01J H 0.2740 0.4476 0.5523 0.070 Uiso 1 1 calc R . . . .
C01K C 0.55556(16) -0.2001(5) 0.24878(18) 0.0619(11) Uani 1 1 d . . . . .
H01K H 0.5239 -0.2336 0.2177 0.074 Uiso 1 1 calc R . . . .
C01L C 0.32732(15) 0.1491(5) 0.41561(19) 0.0637(12) Uani 1 1 d . . . . .
H01L H 0.2944 0.1047 0.3883 0.076 Uiso 1 1 calc R . . . .
C01M C 0.38685(15) 0.1210(4) 0.40973(18) 0.0602(11) Uani 1 1 d . . . . .
H01M H 0.3927 0.0595 0.3782 0.072 Uiso 1 1 calc R . . . .
C01N C -0.14415(17) -0.0333(4) 0.6141(2) 0.0642(12) Uani 1 1 d . . . . .
H01N H -0.1773 -0.0730 0.6269 0.077 Uiso 1 1 calc R . . . .
C01O C 0.43194(16) 0.5316(4) 0.6406(2) 0.0620(12) Uani 1 1 d . . . . .
H01O H 0.4712 0.5529 0.6628 0.074 Uiso 1 1 calc R . . . .
C01P C 0.82010(18) -0.2942(4) 0.27837(18) 0.0597(11) Uani 1 1 d . . . . .
H01P H 0.8402 -0.3491 0.2539 0.072 Uiso 1 1 calc R . . . .
C01Q C -0.08486(18) -0.0634(4) 0.6475(2) 0.0644(12) Uani 1 1 d . . . . .
H01Q H -0.0789 -0.1234 0.6821 0.077 Uiso 1 1 calc R . . . .
C01R C 0.38146(18) 0.5872(4) 0.6595(2) 0.0702(13) Uani 1 1 d . . . . .
H01R H 0.3870 0.6447 0.6946 0.084 Uiso 1 1 calc R . . . .
C01S C 0.32278(17) 0.5562(5) 0.6255(2) 0.0696(13) Uani 1 1 d . . . . .
H01S H 0.2893 0.5959 0.6377 0.083 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
S4 C00H 1.762(3) . ?
S4 C00X 1.758(3) . ?
S3 C00A 1.759(3) . ?
S3 C00N 1.764(3) . ?
S1 C00I 1.761(3) . ?
S1 C00S 1.773(3) . ?
S2 C00L 1.766(4) . ?
S2 C011 1.766(4) . ?
N005 C009 1.354(4) . ?
N005 C00U 1.336(4) . ?
N006 C00J 1.355(4) . ?
N006 C00U 1.344(4) . ?
N007 C00O 1.359(4) . ?
N007 C01A 1.340(4) . ?
N008 C00T 1.354(4) . ?
N008 C01A 1.351(4) . ?
C009 C00C 1.488(4) . ?
C009 C00G 1.397(5) . ?
C00A C00F 1.423(4) . ?
C00A C00K 1.426(4) . ?
C00B C00E 1.455(4) . ?
C00B C00S 1.409(4) . ?
C00B C018 1.404(5) . ?
C00C C00H 1.413(4) . ?
C00C C015 1.403(4) . ?
C00D C00K 1.464(4) . ?
C00D C00N 1.411(4) . ?
C00D C017 1.415(5) . ?
C00E C00I 1.420(5) . ?
C00E C01B 1.404(4) . ?
C00F C00J 1.491(5) . ?
C00F C00W 1.413(4) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.400(4) . ?
C00H C00M 1.429(4) . ?
C00I C00R 1.423(4) . ?
C00K C01D 1.393(4) . ?
C00L C00P 1.417(5) . ?
C00L C00Z 1.430(4) . ?
C00M C00Q 1.463(5) . ?
C00M C00Y 1.405(4) . ?
C00N C010 1.417(4) . ?
C00O C00R 1.489(5) . ?
C00O C012 1.395(4) . ?
C00P C00T 1.495(4) . ?
C00P C01M 1.406(4) . ?
C00Q C00X 1.403(4) . ?
C00Q C01F 1.410(4) . ?
C00R C01H 1.412(5) . ?
C00S C013 1.407(4) . ?
C00T C012 1.399(5) . ?
C00U H00U 0.9300 . ?
C00V C00Z 1.468(5) . ?
C00V C011 1.404(4) . ?
C00V C01J 1.417(5) . ?
C00W H00W 0.9300 . ?
C00W C01E 1.394(5) . ?
C00X C014 1.401(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C01C 1.389(5) . ?
C00Z C01I 1.398(5) . ?
C010 H010 0.9300 . ?
C010 C016 1.393(5) . ?
C011 C01O 1.399(5) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01G 1.392(5) . ?
C014 H014 0.9300 . ?
C014 C01Q 1.394(5) . ?
C015 H015 0.9300 . ?
C015 C01C 1.395(4) . ?
C016 H016 0.9300 . ?
C016 C019 1.400(5) . ?
C017 H017 0.9300 . ?
C017 C019 1.382(4) . ?
C018 H018 0.9300 . ?
C018 C01P 1.385(4) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01K 1.372(5) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01E 1.386(4) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01N 1.388(5) . ?
C01G H01G 0.9300 . ?
C01G C01P 1.402(5) . ?
C01H H01H 0.9300 . ?
C01H C01K 1.391(5) . ?
C01I H01I 0.9300 . ?
C01I C01L 1.384(5) . ?
C01J H01J 0.9300 . ?
C01J C01S 1.375(5) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01M 1.404(4) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01Q 1.400(5) . ?
C01O H01O 0.9300 . ?
C01O C01R 1.397(5) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01S 1.395(5) . ?
C01S H01S 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00X S4 C00H 91.80(16) . . ?
C00A S3 C00N 90.57(16) . . ?
C00I S1 C00S 90.41(17) . . ?
C00L S2 C011 92.00(18) . . ?
C00U N005 C009 115.9(3) . . ?
C00U N006 C00J 116.6(3) . . ?
C01A N007 C00O 116.1(3) . . ?
C01A N008 C00T 115.1(3) . . ?
N005 C009 C00C 116.1(3) . . ?
N005 C009 C00G 120.2(3) . . ?
C00G C009 C00C 123.7(3) . . ?
C00F C00A S3 126.7(3) . . ?
C00F C00A C00K 121.0(3) . . ?
C00K C00A S3 112.3(2) . . ?
C00S C00B C00E 111.6(3) . . ?
C018 C00B C00E 128.4(3) . . ?
C018 C00B C00S 120.0(3) . . ?
C00H C00C C009 121.7(3) . . ?
C015 C00C C009 120.3(3) . . ?
C015 C00C C00H 118.0(3) . . ?
C00N C00D C00K 110.3(3) . . ?
C00N C00D C017 120.2(3) . . ?
C017 C00D C00K 129.5(3) . . ?
C00I C00E C00B 112.1(3) . . ?
C01B C00E C00B 127.1(4) . . ?
C01B C00E C00I 120.7(3) . . ?
C00A C00F C00J 122.2(3) . . ?
C00W C00F C00A 116.1(3) . . ?
C00W C00F C00J 121.6(3) . . ?
C009 C00G H00G 120.0 . . ?
C009 C00G C00J 120.0(3) . . ?
C00J C00G H00G 120.0 . . ?
C00C C00H S4 128.1(2) . . ?
C00C C00H C00M 120.8(3) . . ?
C00M C00H S4 111.2(3) . . ?
C00E C00I S1 112.7(2) . . ?
C00E C00I C00R 120.5(3) . . ?
C00R C00I S1 126.7(3) . . ?
N006 C00J C00F 117.0(3) . . ?
N006 C00J C00G 119.3(3) . . ?
C00G C00J C00F 123.7(3) . . ?
C00A C00K C00D 112.7(3) . . ?
C01D C00K C00A 120.4(3) . . ?
C01D C00K C00D 126.9(3) . . ?
C00P C00L S2 127.4(2) . . ?
C00P C00L C00Z 121.9(3) . . ?
C00Z C00L S2 110.7(3) . . ?
C00H C00M C00Q 112.5(3) . . ?
C00Y C00M C00H 118.8(3) . . ?
C00Y C00M C00Q 128.7(3) . . ?
C00D C00N S3 114.1(2) . . ?
C00D C00N C010 120.2(3) . . ?
C010 C00N S3 125.6(3) . . ?
N007 C00O C00R 117.0(3) . . ?
N007 C00O C012 119.5(3) . . ?
C012 C00O C00R 123.5(3) . . ?
C00L C00P C00T 122.9(3) . . ?
C01M C00P C00L 117.1(3) . . ?
C01M C00P C00T 120.1(3) . . ?
C00X C00Q C00M 111.7(3) . . ?
C00X C00Q C01F 118.9(4) . . ?
C01F C00Q C00M 129.5(3) . . ?
C00I C00R C00O 122.8(3) . . ?
C01H C00R C00I 115.7(3) . . ?
C01H C00R C00O 121.5(3) . . ?
C00B C00S S1 113.1(2) . . ?
C013 C00S S1 125.8(3) . . ?
C013 C00S C00B 121.0(3) . . ?
N008 C00T C00P 116.5(3) . . ?
N008 C00T C012 120.5(3) . . ?
C012 C00T C00P 123.0(3) . . ?
N005 C00U N006 128.0(3) . . ?
N005 C00U H00U 116.0 . . ?
N006 C00U H00U 116.0 . . ?
C011 C00V C00Z 111.3(3) . . ?
C011 C00V C01J 118.5(4) . . ?
C01J C00V C00Z 130.1(3) . . ?
C00F C00W H00W 118.8 . . ?
C01E C00W C00F 122.5(3) . . ?
C01E C00W H00W 118.8 . . ?
C00Q C00X S4 112.9(3) . . ?
C014 C00X S4 125.6(3) . . ?
C014 C00X C00Q 121.5(3) . . ?
C00M C00Y H00Y 119.7 . . ?
C01C C00Y C00M 120.6(3) . . ?
C01C C00Y H00Y 119.7 . . ?
C00L C00Z C00V 113.1(3) . . ?
C01I C00Z C00L 118.5(4) . . ?
C01I C00Z C00V 128.3(3) . . ?
C00N C010 H010 121.1 . . ?
C016 C010 C00N 117.8(3) . . ?
C016 C010 H010 121.1 . . ?
C00V C011 S2 112.8(3) . . ?
C01O C011 S2 126.3(3) . . ?
C01O C011 C00V 120.9(3) . . ?
C00O C012 C00T 120.1(3) . . ?
C00O C012 H012 119.9 . . ?
C00T C012 H012 119.9 . . ?
C00S C013 H013 121.4 . . ?
C01G C013 C00S 117.3(3) . . ?
C01G C013 H013 121.4 . . ?
C00X C014 H014 120.6 . . ?
C01Q C014 C00X 118.8(3) . . ?
C01Q C014 H014 120.6 . . ?
C00C C015 H015 119.1 . . ?
C01C C015 C00C 121.8(3) . . ?
C01C C015 H015 119.1 . . ?
C010 C016 H016 118.8 . . ?
C010 C016 C019 122.5(3) . . ?
C019 C016 H016 118.8 . . ?
C00D C017 H017 120.2 . . ?
C019 C017 C00D 119.5(3) . . ?
C019 C017 H017 120.2 . . ?
C00B C018 H018 120.3 . . ?
C01P C018 C00B 119.4(4) . . ?
C01P C018 H018 120.3 . . ?
C016 C019 H019 120.1 . . ?
C017 C019 C016 119.9(4) . . ?
C017 C019 H019 120.1 . . ?
N007 C01A N008 128.6(3) . . ?
N007 C01A H01A 115.7 . . ?
N008 C01A H01A 115.7 . . ?
C00E C01B H01B 120.4 . . ?
C01K C01B C00E 119.3(4) . . ?
C01K C01B H01B 120.4 . . ?
C00Y C01C C015 120.0(3) . . ?
C00Y C01C H01C 120.0 . . ?
C015 C01C H01C 120.0 . . ?
C00K C01D H01D 120.5 . . ?
C01E C01D C00K 119.1(3) . . ?
C01E C01D H01D 120.5 . . ?
C00W C01E H01E 119.6 . . ?
C01D C01E C00W 120.9(3) . . ?
C01D C01E H01E 119.6 . . ?
C00Q C01F H01F 120.2 . . ?
C01N C01F C00Q 119.6(3) . . ?
C01N C01F H01F 120.2 . . ?
C013 C01G H01G 118.8 . . ?
C013 C01G C01P 122.4(3) . . ?
C01P C01G H01G 118.8 . . ?
C00R C01H H01H 118.2 . . ?
C01K C01H C00R 123.5(3) . . ?
C01K C01H H01H 118.2 . . ?
C00Z C01I H01I 119.9 . . ?
C01L C01I C00Z 120.2(3) . . ?
C01L C01I H01I 119.9 . . ?
C00V C01J H01J 119.9 . . ?
C01S C01J C00V 120.1(4) . . ?
C01S C01J H01J 119.9 . . ?
C01B C01K C01H 120.2(3) . . ?
C01B C01K H01K 119.9 . . ?
C01H C01K H01K 119.9 . . ?
C01I C01L H01L 119.5 . . ?
C01I C01L C01M 121.1(4) . . ?
C01M C01L H01L 119.5 . . ?
C00P C01M H01M 119.4 . . ?
C01L C01M C00P 121.2(4) . . ?
C01L C01M H01M 119.4 . . ?
C01F C01N H01N 119.5 . . ?
C01F C01N C01Q 121.0(4) . . ?
C01Q C01N H01N 119.5 . . ?
C011 C01O H01O 120.2 . . ?
C01R C01O C011 119.6(4) . . ?
C01R C01O H01O 120.2 . . ?
C018 C01P C01G 119.8(4) . . ?
C018 C01P H01P 120.1 . . ?
C01G C01P H01P 120.1 . . ?
C014 C01Q C01N 120.2(4) . . ?
C014 C01Q H01Q 119.9 . . ?
C01N C01Q H01Q 119.9 . . ?
C01O C01R H01R 120.2 . . ?
C01S C01R C01O 119.7(4) . . ?
C01S C01R H01R 120.2 . . ?
C01J C01S C01R 121.2(4) . . ?
C01J C01S H01S 119.4 . . ?
C01R C01S H01S 119.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
