# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_exp_20872
_database_code_depnum_ccdc_archive 'CCDC 1878874'
loop_
_audit_author_name
_audit_author_address
'Yingxiao Mu'
;Sun Yat-sen University
China
;
_audit_update_record             
;
2018-11-14 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_audit_creation_date             2016-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        TXDM
_chemical_formula_moiety         '2(C27 H21 N O S)'
_chemical_formula_sum            'C54 H42 N2 O2 S2'
_chemical_formula_weight         815.08
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.3052(5)
_cell_length_b                   9.3988(6)
_cell_length_c                   15.8310(11)
_cell_angle_alpha                88.905(5)
_cell_angle_beta                 80.763(6)
_cell_angle_gamma                77.057(5)
_cell_volume                     1045.44(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.4080
_cell_measurement_theta_min      4.8220
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2945
_exptl_crystal_F_000             429.8236
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_diffrn_ambient_temperature      293(2)
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5676
_diffrn_reflns_theta_full        62.48
_diffrn_reflns_theta_max         62.48
_diffrn_reflns_theta_min         4.83
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.9786
_diffrn_measured_fraction_theta_max 0.9786
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   57.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       34.2729  -77.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   96.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       34.2729   77.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00  110.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       34.2729  178.0000   90.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   88.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       34.2729   57.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   67.00  155.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   45.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   86.00  159.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  7 omega   63.00  128.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  130.8417 65

#__ type_ start__ end____ width___ exp.time_
  8 omega   71.00  143.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
  9 omega   97.00  146.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 10 omega   60.00  131.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   77.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00  103.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
 12 omega   48.00   77.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   19.00   89.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -111.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   69.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   80.00  109.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  -70.3849 29

#__ type_ start__ end____ width___ exp.time_
 16 omega   19.00   77.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   25.00   59.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  130.8417 34

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   76.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 19 omega   57.00  108.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -90.0000   38.7958 51
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0330230000
_diffrn_orient_matrix_UB_12      -0.1615845000
_diffrn_orient_matrix_UB_13      0.0256529000
_diffrn_orient_matrix_UB_21      0.0720674000
_diffrn_orient_matrix_UB_22      -0.0466909000
_diffrn_orient_matrix_UB_23      -0.0944277000
_diffrn_orient_matrix_UB_31      0.2043839000
_diffrn_orient_matrix_UB_32      0.0021837000
_diffrn_orient_matrix_UB_33      0.0121925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2902
_reflns_number_total             3254
_reflns_odcompleteness_completeness 97.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.1906
_refine_diff_density_min         -0.2663
_refine_diff_density_rms         0.0490
_refine_ls_d_res_high            0.8693
_refine_ls_d_res_low             9.1586
_refine_ls_goodness_of_fit_ref   1.0740
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.0736
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+0.1143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1128
_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. Rigid bond restraints
 C22, C23
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C12(H12), C16(H16), C17(H17), C27(H27), C2(H2), C20(H20), C10(H10),
 C24(H24), C9(H9), C3(H3), C5(H5), C26(H26), C23(H23), C4(H4)
3.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.29344(6) 0.95263(5) 0.90468(3) 0.06262(18) Uani 1.000000 . .
O2 O 0.1751(2) 0.67146(15) 1.12538(8) 0.0852(5) Uani 1.000000 . .
C19 C 0.7794(2) 0.5531(2) 0.70000(11) 0.0635(5) Uani 1.000000 . .
H19 H 0.8088(2) 0.5218(2) 0.75330(11) 0.0762(5) Uiso 1.000000 R .
C13 C 0.3217(2) 0.76416(19) 0.90433(10) 0.0536(4) Uani 1.000000 . .
C12 C 0.3866(2) 0.6942(2) 0.82486(10) 0.0576(4) Uani 1.000000 . .
H12 H 0.4170(2) 0.7490(2) 0.77726(10) 0.0691(5) Uiso 1.000000 R .
N6 N 0.4796(2) 0.47628(18) 0.73519(9) 0.0649(4) Uani 1.000000 . .
C6 C 0.2228(2) 0.9005(2) 1.07880(11) 0.0580(4) Uani 1.000000 . .
C16 C 0.6988(3) 0.6415(2) 0.54088(11) 0.0687(5) Uani 1.000000 . .
H16 H 0.6713(3) 0.6696(2) 0.48684(11) 0.0825(6) Uiso 1.000000 R .
C8 C 0.2764(2) 0.68400(19) 0.97751(10) 0.0564(4) Uani 1.000000 . .
C1 C 0.2403(2) 1.0004(2) 1.01284(11) 0.0568(4) Uani 1.000000 . .
C17 C 0.5719(3) 0.5804(2) 0.59615(11) 0.0651(5) Uani 1.000000 . .
H17 H 0.4601(3) 0.5681(2) 0.57927(11) 0.0781(5) Uiso 1.000000 R .
C18 C 0.6116(2) 0.5375(2) 0.67650(10) 0.0581(4) Uani 1.000000 . .
C27 C 0.2033(3) 0.2002(2) 0.70860(14) 0.0772(5) Uani 1.000000 . .
H27 H 0.0797(3) 0.1882(2) 0.72511(14) 0.0926(7) Uiso 1.000000 R .
C2 C 0.2158(3) 1.1484(2) 1.03265(14) 0.0720(5) Uani 1.000000 . .
H2 H 0.2209(3) 1.2150(2) 0.98863(14) 0.0863(6) Uiso 1.000000 R .
C20 C 0.9045(3) 0.6153(2) 0.64451(11) 0.0640(5) Uani 1.000000 . .
H20 H 1.0169(3) 0.6263(2) 0.66131(11) 0.0768(5) Uiso 1.000000 R .
C10 C 0.3559(3) 0.4656(2) 0.88773(12) 0.0681(5) Uani 1.000000 . .
H10 H 0.3648(3) 0.3658(2) 0.88266(12) 0.0817(6) Uiso 1.000000 R .
C24 C 0.5667(3) 0.2383(2) 0.66246(12) 0.0716(5) Uani 1.000000 . .
H24 H 0.6909(3) 0.2495(2) 0.64675(12) 0.0860(6) Uiso 1.000000 R .
C15 C 0.8657(3) 0.66168(19) 0.56435(11) 0.0613(4) Uani 1.000000 . .
C9 C 0.2939(3) 0.5341(2) 0.96536(12) 0.0684(5) Uani 1.000000 . .
H9 H 0.2616(3) 0.4789(2) 1.01248(12) 0.0821(6) Uiso 1.000000 R .
C25 C 0.4324(2) 0.34650(19) 0.71102(10) 0.0576(4) Uani 1.000000 . .
C3 C 0.1847(3) 1.1966(3) 1.11555(15) 0.0815(6) Uani 1.000000 . .
H3 H 0.1671(3) 1.2956(3) 1.12777(15) 0.0979(7) Uiso 1.000000 R .
C11 C 0.4069(2) 0.5458(2) 0.81499(10) 0.0588(4) Uani 1.000000 . .
C5 C 0.1968(3) 0.9537(2) 1.16305(12) 0.0715(5) Uani 1.000000 . .
H5 H 0.1913(3) 0.8886(2) 1.20788(12) 0.0858(6) Uiso 1.000000 R .
C26 C 0.2494(3) 0.3249(2) 0.73393(12) 0.0653(5) Uani 1.000000 . .
H26 H 0.1571(3) 0.3955(2) 0.76675(12) 0.0783(5) Uiso 1.000000 R .
C14 C 1.0020(3) 0.7304(2) 0.50448(14) 0.0808(6) Uani 1.000000 . .
H14a H 0.9983(18) 0.7049(16) 0.44645(15) 0.1211(9) Uiso 1.000000 GR .
H14b H 0.9660(15) 0.8346(3) 0.5119(8) 0.1211(9) Uiso 1.000000 GR .
H14c H 1.1286(5) 0.6955(15) 0.5169(7) 0.1211(9) Uiso 1.000000 GR .
C7 C 0.2209(2) 0.7469(2) 1.06430(11) 0.0614(4) Uani 1.000000 . .
C23 C 0.5169(4) 0.1146(2) 0.63750(14) 0.0830(5) Uani 1.000000 . U
H23 H 0.6087(4) 0.0436(2) 0.60480(14) 0.0996(7) Uiso 1.000000 R .
C22 C 0.3335(4) 0.0926(2) 0.65966(13) 0.0824(5) Uani 1.000000 . U
C21 C 0.2787(6) -0.0417(3) 0.6305(2) 0.1226(11) Uani 1.000000 . .
H21a H 0.182(3) -0.0668(17) 0.6731(8) 0.1839(16) Uiso 1.000000 GR .
H21b H 0.230(4) -0.0225(10) 0.5775(9) 0.1839(16) Uiso 1.000000 GR .
H21c H 0.3884(10) -0.1214(8) 0.6223(17) 0.1839(16) Uiso 1.000000 GR .
C4 C 0.1792(3) 1.0981(3) 1.18139(14) 0.0829(6) Uani 1.000000 . .
H4 H 0.1637(3) 1.1300(3) 1.23789(14) 0.0995(7) Uiso 1.000000 R .


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 C13 1.7369(18) . ?
S1 C1 1.7382(18) . ?
O2 C7 1.235(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.376(2) . ?
C19 C20 1.382(2) . ?
C13 C12 1.393(2) . ?
C13 C8 1.405(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(3) . ?
N6 C18 1.437(2) . ?
N6 C25 1.415(2) . ?
N6 C11 1.402(2) . ?
C6 C1 1.400(2) . ?
C6 C5 1.402(3) . ?
C6 C7 1.470(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(3) . ?
C16 C15 1.383(3) . ?
C8 C9 1.400(3) . ?
C8 C7 1.465(2) . ?
C1 C2 1.398(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.374(3) . ?
C27 C22 1.375(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(3) . ?
C20 H20 0.9300 . ?
C20 C15 1.385(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.361(3) . ?
C10 C11 1.410(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(3) . ?
C24 C23 1.376(3) . ?
C15 C14 1.506(2) . ?
C9 H9 0.9300 . ?
C25 C26 1.386(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.367(3) . ?
C26 H26 0.9300 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.390(4) . ?
C22 C21 1.508(3) . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C4 H4 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
C1 S1 C13 103.62(8) . . ?
C18 C19 H19 119.96(10) . . ?
C20 C19 H19 119.96(11) . . ?
C20 C19 C18 120.09(16) . . ?
C12 C13 S1 115.77(12) . . ?
C8 C13 S1 123.74(13) . . ?
C8 C13 C12 120.44(16) . . ?
H12 C12 C13 119.17(10) . . ?
C11 C12 C13 121.65(15) . . ?
C11 C12 H12 119.17(9) . . ?
C25 N6 C18 118.71(13) . . ?
C11 N6 C18 118.50(14) . . ?
C11 N6 C25 122.77(14) . . ?
C5 C6 C1 117.31(18) . . ?
C7 C6 C1 123.60(15) . . ?
C7 C6 C5 119.02(16) . . ?
C17 C16 H16 119.32(11) . . ?
C15 C16 H16 119.32(10) . . ?
C15 C16 C17 121.36(17) . . ?
C9 C8 C13 116.72(15) . . ?
C7 C8 C13 123.96(16) . . ?
C7 C8 C9 119.27(15) . . ?
C6 C1 S1 124.06(14) . . ?
C2 C1 S1 116.17(14) . . ?
C2 C1 C6 119.77(17) . . ?
H17 C17 C16 120.07(11) . . ?
C18 C17 C16 119.87(17) . . ?
C18 C17 H17 120.07(10) . . ?
N6 C18 C19 119.95(15) . . ?
C17 C18 C19 119.51(16) . . ?
C17 C18 N6 120.53(16) . . ?
C26 C27 H27 118.87(12) . . ?
C22 C27 H27 118.87(14) . . ?
C22 C27 C26 122.3(2) . . ?
H2 C2 C1 119.49(11) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.49(14) . . ?
H20 C20 C19 119.35(11) . . ?
C15 C20 C19 121.31(17) . . ?
C15 C20 H20 119.35(10) . . ?
C9 C10 H10 119.98(11) . . ?
C11 C10 H10 119.98(11) . . ?
C11 C10 C9 120.05(18) . . ?
C25 C24 H24 119.86(12) . . ?
C23 C24 H24 119.86(13) . . ?
C23 C24 C25 120.3(2) . . ?
C20 C15 C16 117.82(16) . . ?
C14 C15 C16 121.18(18) . . ?
C14 C15 C20 121.00(18) . . ?
C10 C9 C8 122.98(16) . . ?
H9 C9 C8 118.51(9) . . ?
H9 C9 C10 118.51(11) . . ?
C24 C25 N6 121.09(16) . . ?
C26 C25 N6 120.82(16) . . ?
C26 C25 C24 118.08(18) . . ?
H3 C3 C2 120.04(14) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.04(13) . . ?
N6 C11 C12 120.86(15) . . ?
C10 C11 C12 118.11(16) . . ?
C10 C11 N6 121.02(17) . . ?
H5 C5 C6 118.95(12) . . ?
C4 C5 C6 122.11(19) . . ?
C4 C5 H5 118.95(12) . . ?
C25 C26 C27 120.58(18) . . ?
H26 C26 C27 119.71(12) . . ?
H26 C26 C25 119.71(11) . . ?
H14a C14 C15 109.5 . . ?
H14b C14 C15 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C15 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C6 C7 O2 119.86(16) . . ?
C8 C7 O2 120.56(17) . . ?
C8 C7 C6 119.57(14) . . ?
H23 C23 C24 118.99(13) . . ?
C22 C23 C24 122.0(2) . . ?
C22 C23 H23 118.99(13) . . ?
C23 C22 C27 116.8(2) . . ?
C21 C22 C27 121.5(3) . . ?
C21 C22 C23 121.8(2) . . ?
H21a C21 C22 109.5 . . ?
H21b C21 C22 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C22 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C5 C4 C3 119.67(19) . . ?
H4 C4 C3 120.17(13) . . ?
H4 C4 C5 120.17(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C23 C22 0.0200 0.1188 0.0015
C23 C22 0.0010 0.1188 0.0015
