# 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_tx804d
_database_code_depnum_ccdc_archive 'CCDC 1981349'
loop_
_audit_author_name
_audit_author_address
'jianghong liu'
;bjtu
China
;
_audit_update_record             
;
2020-02-02 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-27
_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        ?
_chemical_formula_moiety         'C34 H38 N4 S3'
_chemical_formula_sum            'C34 H38 N4 S3'
_chemical_formula_weight         598.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.67420(10)
_cell_length_b                   13.5073(2)
_cell_length_c                   16.8983(2)
_cell_angle_alpha                98.6460(10)
_cell_angle_beta                 99.5300(10)
_cell_angle_gamma                97.3210(10)
_cell_volume                     1686.86(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11455
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      74.8530
_cell_measurement_theta_min      2.6960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.175035
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20227
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.496
_diffrn_reflns_theta_min         2.693
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00 116.00   0.50    0.30    --   47.20  60.00-109.00  138
  2  ω     93.00 129.00   0.50    1.50    --  103.25  60.00-109.00   72
  3  ω     92.00 164.00   0.50    1.50    --  103.25  45.00-120.00  144
  4  ω     60.00  85.00   0.50    1.50    --  103.25 -94.00  30.00   50
  5  ω     48.00  83.00   0.50    1.50    --  103.25 -60.00 111.00   70
  6  ω     46.00  73.00   0.50    1.50    --  103.25 -94.00  60.00   54
  7  ω     33.00 115.00   0.50    1.50    --  103.25-125.00   0.00  164
  8  ω     34.00 115.00   0.50    1.50    --  103.25 -30.00 -60.00  162
  9  ω     56.00 105.00   0.50    1.50    --  103.25 -94.00-180.00   98
 10  ω     28.00 117.00   0.50    1.50    --  103.25 -15.00 -90.00  178
 11  ω     28.00 115.00   0.50    1.50    --  103.25 -30.00  90.00  174
 12  ω     31.00 114.00   0.50    1.50    --  103.25-125.00 150.00  166
 13  ω     16.00  95.00   0.50    0.30    --   47.20-125.00   0.00  158
 14  ω     31.00 124.00   0.50    1.50    --  103.25 -77.00-180.00  186
 15  ω    -23.00  30.00   0.50    0.30    --   47.20 -60.00 111.00  106
 16  ω    -25.00  38.00   0.50    0.30    --   47.20 -38.00 150.00  126
 17  ω    -62.00   1.00   0.50    0.30    --  -47.20  60.00-109.00  126
 18  ω    -64.00 -28.00   0.50    1.50    --  -99.00  60.00-109.00   72
 19  ω   -106.00 -33.00   0.50    1.50    --  -99.00 125.00-120.00  146
 20  ω   -117.00 -27.00   0.50    1.50    --  -99.00 125.00  30.00  180
 21  ω   -112.00 -48.00   0.50    1.50    --  -99.00  45.00  90.00  128
 22  ω   -109.00 -31.00   0.50    0.30    --  -47.20 -60.00 111.00  156
 23  ω   -126.00 -87.00   0.50    1.50    --  -99.00 -60.00 111.00   78
 24  ω   -119.00 -72.00   0.50    0.30    --  -47.20-125.00  60.00   94
 25  ω   -165.00-106.00   0.50    1.50    --  -99.00 -45.00 -30.00  118
 26  ω   -146.00 -85.00   0.50    1.50    --  -99.00 -15.00-120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0896195000
_diffrn_orient_matrix_UB_12      0.0531982000
_diffrn_orient_matrix_UB_13      0.0660306000
_diffrn_orient_matrix_UB_21      -0.1078499000
_diffrn_orient_matrix_UB_22      -0.1026130000
_diffrn_orient_matrix_UB_23      0.0045911000
_diffrn_orient_matrix_UB_31      0.1510241000
_diffrn_orient_matrix_UB_32      -0.0168104000
_diffrn_orient_matrix_UB_33      0.0665980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5529
_reflns_number_total             6710
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.068
_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)+(0.1123P)²+0.3711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C11(H11)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C34(H34A,H34B,H34C)
;
_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 0.58575(9) 0.88113(5) 0.60657(4) 0.0732(2) Uani 1 1 d . . . . .
S2 S 0.42271(9) 0.56408(4) 0.62642(4) 0.0725(2) Uani 1 1 d . . . . .
S3 S 0.07942(8) 0.36434(5) 0.41485(4) 0.0716(2) Uani 1 1 d . . . . .
N1 N 0.7451(5) 1.1503(2) 0.5945(2) 0.1236(11) Uani 1 1 d . . . . .
N2 N 1.0407(5) 1.1222(3) 0.8326(2) 0.1352(12) Uani 1 1 d . . . . .
N3 N -0.2137(5) 0.2085(3) 0.2425(2) 0.1311(12) Uani 1 1 d . . . . .
N4 N -0.1492(4) -0.0109(2) 0.4114(2) 0.1179(10) Uani 1 1 d . . . . .
C1 C 0.7306(3) 0.94253(18) 0.69405(16) 0.0720(6) Uani 1 1 d . . . . .
C2 C 0.7532(4) 0.87721(19) 0.75290(16) 0.0759(6) Uani 1 1 d . . . . .
H2 H 0.826976 0.897774 0.803825 0.091 Uiso 1 1 calc R . . . .
C3 C 0.6577(4) 0.78244(19) 0.72811(15) 0.0724(6) Uani 1 1 d . . . . .
C4 C 0.5586(3) 0.76816(18) 0.64616(15) 0.0676(5) Uani 1 1 d . . . . .
C5 C 0.4553(3) 0.68284(18) 0.59713(15) 0.0667(5) Uani 1 1 d . . . . .
C6 C 0.3626(3) 0.67599(19) 0.51620(15) 0.0717(6) Uani 1 1 d . . . . .
H6 H 0.363028 0.731261 0.489354 0.086 Uiso 1 1 calc R . . . .
C7 C 0.2737(3) 0.58305(19) 0.48123(15) 0.0711(6) Uani 1 1 d . . . . .
H7 H 0.206945 0.568808 0.428521 0.085 Uiso 1 1 calc R . . . .
C8 C 0.2911(3) 0.50844(18) 0.53233(15) 0.0672(5) Uani 1 1 d . . . . .
C9 C 0.2137(3) 0.40752(18) 0.51188(15) 0.0666(5) Uani 1 1 d . . . . .
C10 C 0.2223(4) 0.32625(18) 0.55776(15) 0.0708(6) Uani 1 1 d . . . . .
C11 C 0.1224(3) 0.23803(19) 0.51557(16) 0.0736(6) Uani 1 1 d . . . . .
H11 H 0.113795 0.178442 0.536969 0.088 Uiso 1 1 calc R . . . .
C12 C 0.0316(3) 0.24375(19) 0.43594(16) 0.0709(6) Uani 1 1 d . . . . .
C13 C 0.8125(4) 1.0415(2) 0.70315(18) 0.0794(7) Uani 1 1 d . . . . .
C14 C 0.7756(4) 1.1021(2) 0.6422(2) 0.0895(8) Uani 1 1 d . . . . .
C15 C 0.9397(5) 1.0871(2) 0.7751(2) 0.0974(9) Uani 1 1 d . . . . .
C16 C -0.0789(3) 0.1674(2) 0.38041(17) 0.0771(6) Uani 1 1 d . . . . .
C17 C -0.1571(4) 0.1865(3) 0.3027(2) 0.0909(8) Uani 1 1 d . . . . .
C18 C -0.1187(4) 0.0681(2) 0.3980(2) 0.0875(8) Uani 1 1 d . . . . .
C19 C 0.6483(5) 0.7006(2) 0.77918(17) 0.0872(8) Uani 1 1 d . . . . .
H19A H 0.523457 0.679107 0.780573 0.105 Uiso 1 1 calc R . . . .
H19B H 0.691901 0.642895 0.751979 0.105 Uiso 1 1 calc R . . . .
C20 C 0.7478(5) 0.7265(2) 0.86388(19) 0.1012(9) Uani 1 1 d . . . . .
H20A H 0.714958 0.788245 0.890591 0.121 Uiso 1 1 calc R . . . .
H20B H 0.875049 0.738781 0.863773 0.121 Uiso 1 1 calc R . . . .
C21 C 0.7075(6) 0.6405(3) 0.9117(2) 0.1124(11) Uani 1 1 d . . . . .
H21A H 0.584516 0.636217 0.919465 0.135 Uiso 1 1 calc R . . . .
H21B H 0.719900 0.576711 0.879798 0.135 Uiso 1 1 calc R . . . .
C22 C 0.8280(6) 0.6553(3) 0.9930(2) 0.1185(12) Uani 1 1 d . . . . .
H22A H 0.818239 0.720082 1.024236 0.142 Uiso 1 1 calc R . . . .
H22B H 0.950673 0.657638 0.985080 0.142 Uiso 1 1 calc R . . . .
C23 C 0.7850(6) 0.5717(3) 1.0417(2) 0.1176(12) Uani 1 1 d . . . . .
H23A H 0.665541 0.572581 1.053416 0.141 Uiso 1 1 calc R . . . .
H23B H 0.786401 0.506351 1.009149 0.141 Uiso 1 1 calc R . . . .
C24 C 0.9169(7) 0.5844(3) 1.1208(2) 0.1268(13) Uani 1 1 d . . . . .
H24A H 1.035602 0.582093 1.108610 0.152 Uiso 1 1 calc R . . . .
H24B H 0.917844 0.650881 1.152212 0.152 Uiso 1 1 calc R . . . .
C25 C 0.8785(7) 0.5072(4) 1.1713(3) 0.1390(16) Uani 1 1 d . . . . .
H25A H 0.880438 0.440580 1.140863 0.167 Uiso 1 1 calc R . . . .
H25B H 0.759515 0.508578 1.183377 0.167 Uiso 1 1 calc R . . . .
C26 C 1.0146(9) 0.5248(5) 1.2514(3) 0.183(3) Uani 1 1 d . . . . .
H26A H 1.131397 0.518804 1.239776 0.275 Uiso 1 1 calc GR . . . .
H26B H 0.981684 0.475258 1.283679 0.275 Uiso 1 1 calc GR . . . .
H26C H 1.015759 0.591519 1.280957 0.275 Uiso 1 1 calc GR . . . .
C27 C 0.3366(5) 0.3401(2) 0.64174(17) 0.0887(8) Uani 1 1 d . . . . .
H27A H 0.457028 0.369001 0.638496 0.106 Uiso 1 1 calc R . . . .
H27B H 0.291705 0.389706 0.677617 0.106 Uiso 1 1 calc R . . . .
C28 C 0.3481(5) 0.2500(2) 0.6804(2) 0.0964(9) Uani 1 1 d . . . . .
H28A H 0.393666 0.199739 0.645405 0.116 Uiso 1 1 calc R . . . .
H28B H 0.228925 0.221151 0.685395 0.116 Uiso 1 1 calc R . . . .
C29 C 0.4689(6) 0.2731(3) 0.7648(2) 0.1151(11) Uani 1 1 d . . . . .
H29A H 0.587502 0.302621 0.759438 0.138 Uiso 1 1 calc R . . . .
H29B H 0.422885 0.323614 0.799392 0.138 Uiso 1 1 calc R . . . .
C30 C 0.4847(6) 0.1864(4) 0.8051(3) 0.1284(14) Uani 1 1 d . . . . .
H30A H 0.539260 0.138172 0.772513 0.154 Uiso 1 1 calc R . . . .
H30B H 0.365454 0.153829 0.806679 0.154 Uiso 1 1 calc R . . . .
C31 C 0.5941(7) 0.2102(4) 0.8921(3) 0.1481(17) Uani 1 1 d . . . . .
H31A H 0.708617 0.249455 0.891396 0.178 Uiso 1 1 calc R . . . .
H31B H 0.532247 0.252602 0.926016 0.178 Uiso 1 1 calc R . . . .
C32 C 0.6267(10) 0.1228(6) 0.9301(4) 0.203(3) Uani 1 1 d . . . . .
H32A H 0.511703 0.083296 0.929796 0.244 Uiso 1 1 calc R . . . .
H32B H 0.688872 0.080884 0.896027 0.244 Uiso 1 1 calc R . . . .
C33 C 0.7276(12) 0.1416(6) 1.0123(4) 0.229(4) Uani 1 1 d . . . . .
H33A H 0.827723 0.194886 1.016216 0.275 Uiso 1 1 calc R . . . .
H33B H 0.651827 0.167102 1.048695 0.275 Uiso 1 1 calc R . . . .
C34 C 0.7954(12) 0.0575(8) 1.0409(5) 0.271(5) Uani 1 1 d . . . . .
H34A H 0.744991 -0.003416 1.002571 0.406 Uiso 1 1 calc GR . . . .
H34B H 0.763638 0.051690 1.092777 0.406 Uiso 1 1 calc GR . . . .
H34C H 0.923257 0.067560 1.046531 0.406 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.721(3) . ?
S1 C4 1.758(2) . ?
S2 C5 1.749(2) . ?
S2 C8 1.740(3) . ?
S3 C9 1.758(3) . ?
S3 C12 1.726(3) . ?
N1 C14 1.124(4) . ?
N2 C15 1.135(5) . ?
N3 C17 1.135(4) . ?
N4 C18 1.127(4) . ?
C1 C2 1.429(3) . ?
C1 C13 1.378(4) . ?
C2 C3 1.360(4) . ?
C3 C4 1.438(3) . ?
C3 C19 1.503(3) . ?
C4 C5 1.380(4) . ?
C5 C6 1.417(3) . ?
C6 C7 1.347(4) . ?
C7 C8 1.427(3) . ?
C8 C9 1.384(4) . ?
C9 C10 1.438(3) . ?
C10 C11 1.359(4) . ?
C10 C27 1.511(4) . ?
C11 C12 1.427(4) . ?
C12 C16 1.373(4) . ?
C13 C14 1.423(4) . ?
C13 C15 1.428(5) . ?
C16 C17 1.424(4) . ?
C16 C18 1.424(4) . ?
C19 C20 1.474(4) . ?
C20 C21 1.540(4) . ?
C21 C22 1.493(5) . ?
C22 C23 1.529(4) . ?
C23 C24 1.510(5) . ?
C24 C25 1.475(5) . ?
C25 C26 1.533(6) . ?
C27 C28 1.470(4) . ?
C28 C29 1.533(4) . ?
C29 C30 1.449(5) . ?
C30 C31 1.533(6) . ?
C31 C32 1.456(7) . ?
C32 C33 1.442(8) . ?
C33 C34 1.423(10) . ?

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 C4 91.64(12) . . ?
C8 S2 C5 92.45(11) . . ?
C12 S3 C9 91.77(12) . . ?
C2 C1 S1 111.07(19) . . ?
C13 C1 S1 122.7(2) . . ?
C13 C1 C2 126.2(3) . . ?
C3 C2 C1 114.3(2) . . ?
C2 C3 C4 112.3(2) . . ?
C2 C3 C19 125.5(2) . . ?
C4 C3 C19 122.1(2) . . ?
C3 C4 S1 110.57(18) . . ?
C5 C4 S1 118.82(18) . . ?
C5 C4 C3 130.6(2) . . ?
C4 C5 S2 124.14(18) . . ?
C4 C5 C6 126.5(2) . . ?
C6 C5 S2 109.33(18) . . ?
C7 C6 C5 114.7(2) . . ?
C6 C7 C8 114.0(2) . . ?
C7 C8 S2 109.55(18) . . ?
C9 C8 S2 124.45(18) . . ?
C9 C8 C7 126.0(2) . . ?
C8 C9 S3 118.59(18) . . ?
C8 C9 C10 130.8(2) . . ?
C10 C9 S3 110.63(18) . . ?
C9 C10 C27 122.2(2) . . ?
C11 C10 C9 112.1(2) . . ?
C11 C10 C27 125.7(2) . . ?
C10 C11 C12 114.9(2) . . ?
C11 C12 S3 110.55(19) . . ?
C16 C12 S3 121.8(2) . . ?
C16 C12 C11 127.6(2) . . ?
C1 C13 C14 122.1(3) . . ?
C1 C13 C15 120.5(3) . . ?
C14 C13 C15 117.4(3) . . ?
N1 C14 C13 179.3(4) . . ?
N2 C15 C13 179.2(4) . . ?
C12 C16 C17 120.1(3) . . ?
C12 C16 C18 121.7(3) . . ?
C18 C16 C17 118.2(3) . . ?
N3 C17 C16 175.2(4) . . ?
N4 C18 C16 179.3(4) . . ?
C20 C19 C3 117.0(2) . . ?
C19 C20 C21 111.2(3) . . ?
C22 C21 C20 113.0(3) . . ?
C21 C22 C23 113.2(3) . . ?
C24 C23 C22 112.0(4) . . ?
C25 C24 C23 114.2(4) . . ?
C24 C25 C26 112.0(5) . . ?
C28 C27 C10 117.8(2) . . ?
C27 C28 C29 113.1(3) . . ?
C30 C29 C28 115.0(3) . . ?
C29 C30 C31 115.3(4) . . ?
C32 C31 C30 115.7(5) . . ?
C33 C32 C31 117.7(7) . . ?
C34 C33 C32 116.5(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.704
