# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_932
_database_code_depnum_ccdc_archive 'CCDC 1854222'
loop_
_audit_author_name
_audit_author_address
'Taemin Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2018-07-06 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_exp_932             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.597          7 Report
RESPONSE:  
;
_vrf_PLAT918_exp_932             
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          1 Check
RESPONSE:  
;
# Added during the CSD deposition process: Friday 06 July 2018 09:28 AM
# end Validation Reply Form

_audit_creation_date             2018-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
2,2'-(3,3''-dihexyl-[2,2':5',2''-terthiophene]-5,5''-diyl)bis(1-octyl-1H-phenanthro[9,10-d]imidazole
_chemical_name_systematic        
2,2'-(3,3''-dihexyl-[2,2':5',2''-terthiophene]-5,5''-diyl)bis(1-octyl-1H-phenanthro[9,10-d]imidazole
_chemical_formula_moiety         'C70 H78 N4 S3'
_chemical_formula_sum            'C70 H78 N4 S3'
_chemical_formula_weight         1071.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C70H80N4S3
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.5231(13)
_cell_length_b                   18.8440(5)
_cell_length_c                   12.4455(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5985.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7264
_cell_measurement_temperature    292.9(8)
_cell_measurement_theta_max      73.8220
_cell_measurement_theta_min      4.5890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2296
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'slow vaporization'
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         2.915
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -19.00   1.00    9.30    --  -41.82 -38.00 150.00   97
  2  ω    -24.00  69.00   1.00    9.30    --   41.82 -57.00 -30.00   93
  3  ω    108.00 171.00   1.00   37.21    --  105.87 125.00   0.00   63
  4  ω     28.00  83.00   1.00   37.21    --  105.87 -94.00   0.00   55
  5  ω     95.00 166.00   1.00   37.21    --  105.87 125.00 -30.00   71
  6  ω     80.00 169.00   1.00   37.21    --  105.87  45.00 120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0381802000
_diffrn_orient_matrix_UB_12      0.0275659000
_diffrn_orient_matrix_UB_13      -0.0862429000
_diffrn_orient_matrix_UB_21      -0.0421069000
_diffrn_orient_matrix_UB_22      -0.0116526000
_diffrn_orient_matrix_UB_23      -0.0869183000
_diffrn_orient_matrix_UB_31      -0.0203996000
_diffrn_orient_matrix_UB_32      0.0760436000
_diffrn_orient_matrix_UB_33      0.0179732000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4349
_reflns_number_total             5342
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         0.158
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.036
_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)+(0.0522P)²+2.0641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1203
_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. Others
 Sof(H34A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Sof(C30)=Sof(H30A)=Sof(H30B)=1-FVAR(2)
 Sof(C30A)=Sof(H30C)=Sof(H30D)=FVAR(2)
 Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(3)
 Sof(C32)=Sof(H32A)=Sof(H32B)=1-FVAR(4)
 Sof(C32A)=Sof(H32C)=Sof(H32D)=FVAR(4)
 Sof(C33)=Sof(H33A)=Sof(H33B)=1-FVAR(5)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=FVAR(5)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C30(H30A,H30B), C30A(H30C,H30D),
 C31(H31A,H31B), C31A(H31C,H31D), C32(H32A,H32B), C32A(H32C,H32D), C33(H33A,
 H33B), C33A(H33C,H33D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C25(H25), C29(H29), C34(H34A)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.73696(8) 0.73512(9) 0.09098(15) 0.0512(4) Uani 1 1 d . . . . .
C2 C 0.74629(9) 0.79843(10) 0.03347(16) 0.0608(5) Uani 1 1 d . . . . .
H2 H 0.772236 0.799269 -0.018982 0.073 Uiso 1 1 calc R . . . .
C3 C 0.71797(10) 0.85840(10) 0.05337(18) 0.0664(6) Uani 1 1 d . . . . .
H3 H 0.724851 0.899457 0.014372 0.080 Uiso 1 1 calc R . . . .
C4 C 0.67895(10) 0.85884(10) 0.13131(19) 0.0665(6) Uani 1 1 d . . . . .
H4 H 0.659611 0.899867 0.143675 0.080 Uiso 1 1 calc R . . . .
C5 C 0.66898(8) 0.79854(10) 0.19008(17) 0.0580(5) Uani 1 1 d . . . . .
H5 H 0.643091 0.798871 0.242663 0.070 Uiso 1 1 calc R . . . .
C6 C 0.69782(8) 0.73662(9) 0.17074(15) 0.0500(4) Uani 1 1 d . . . . .
C7 C 0.68896(8) 0.67277(9) 0.23099(14) 0.0486(4) Uani 1 1 d . . . . .
C8 C 0.71618(7) 0.61109(9) 0.21069(14) 0.0479(4) Uani 1 1 d . . . . .
C9 C 0.75480(8) 0.60597(9) 0.12668(15) 0.0494(4) Uani 1 1 d . . . . .
C10 C 0.76573(8) 0.66967(9) 0.06890(15) 0.0519(4) Uani 1 1 d . . . . .
C11 C 0.80452(9) 0.66736(11) -0.01092(17) 0.0635(5) Uani 1 1 d . . . . .
H11 H 0.812515 0.708615 -0.048517 0.076 Uiso 1 1 calc R . . . .
C12 C 0.83099(10) 0.60608(11) -0.03513(18) 0.0697(6) Uani 1 1 d . . . . .
H12 H 0.856835 0.606296 -0.087807 0.084 Uiso 1 1 calc R . . . .
C13 C 0.81916(10) 0.54375(11) 0.01907(18) 0.0679(6) Uani 1 1 d . . . . .
H13 H 0.836684 0.501970 0.002013 0.081 Uiso 1 1 calc R . . . .
C14 C 0.78164(9) 0.54387(10) 0.09770(17) 0.0613(5) Uani 1 1 d . . . . .
H14 H 0.773724 0.501653 0.132837 0.074 Uiso 1 1 calc R . . . .
C15 C 0.71575(8) 0.48994(9) 0.30889(15) 0.0523(4) Uani 1 1 d . . . . .
H15A H 0.713817 0.481866 0.385761 0.063 Uiso 1 1 calc R . . . .
H15B H 0.752203 0.485905 0.287711 0.063 Uiso 1 1 calc R . . . .
C16 C 0.68425(8) 0.43272(9) 0.25162(15) 0.0529(5) Uani 1 1 d . . . . .
H16A H 0.693855 0.432093 0.176213 0.063 Uiso 1 1 calc R . . . .
H16B H 0.647267 0.444178 0.256303 0.063 Uiso 1 1 calc R . . . .
C17 C 0.69346(8) 0.35901(9) 0.29965(17) 0.0552(5) Uani 1 1 d . . . . .
H17A H 0.728814 0.343786 0.282743 0.066 Uiso 1 1 calc R . . . .
H17B H 0.690438 0.361844 0.377222 0.066 Uiso 1 1 calc R . . . .
C18 C 0.65501(8) 0.30423(10) 0.25797(18) 0.0607(5) Uani 1 1 d . . . . .
H18A H 0.659459 0.299942 0.180840 0.073 Uiso 1 1 calc R . . . .
H18B H 0.619700 0.321202 0.271034 0.073 Uiso 1 1 calc R . . . .
C19 C 0.66072(9) 0.23123(10) 0.30800(18) 0.0610(5) Uani 1 1 d . . . . .
H19A H 0.656442 0.235331 0.385195 0.073 Uiso 1 1 calc R . . . .
H19B H 0.695861 0.213829 0.294356 0.073 Uiso 1 1 calc R . . . .
C20 C 0.62145(10) 0.17749(11) 0.2655(2) 0.0718(6) Uani 1 1 d . . . . .
H20A H 0.626352 0.172622 0.188564 0.086 Uiso 1 1 calc R . . . .
H20B H 0.586351 0.195592 0.277410 0.086 Uiso 1 1 calc R . . . .
C21 C 0.62584(11) 0.10460(12) 0.3170(2) 0.0833(7) Uani 1 1 d . . . . .
H21A H 0.661116 0.086762 0.306417 0.100 Uiso 1 1 calc R . . . .
H21B H 0.620105 0.109156 0.393756 0.100 Uiso 1 1 calc R . . . .
C22 C 0.58712(14) 0.05120(16) 0.2719(3) 0.1237(13) Uani 1 1 d . . . . .
H22A H 0.592296 0.046720 0.195846 0.186 Uiso 1 1 calc GR . . . .
H22B H 0.552046 0.067127 0.285835 0.186 Uiso 1 1 calc GR . . . .
H22C H 0.592544 0.005966 0.305658 0.186 Uiso 1 1 calc GR . . . .
C23 C 0.65980(8) 0.59745(9) 0.34440(15) 0.0510(4) Uani 1 1 d . . . . .
C24 C 0.62835(8) 0.56779(10) 0.43119(15) 0.0532(4) Uani 1 1 d . . . . .
C25 C 0.61804(9) 0.50016(11) 0.46504(17) 0.0647(5) Uani 1 1 d . . . . .
H25 H 0.633362 0.460495 0.433586 0.078 Uiso 1 1 calc R . . . .
C26 C 0.58234(9) 0.49520(11) 0.55139(17) 0.0622(5) Uani 1 1 d . . . . .
C27 C 0.56572(7) 0.56114(10) 0.58383(15) 0.0521(4) Uani 1 1 d . . . . .
C28 C 0.53078(7) 0.58116(10) 0.67133(16) 0.0529(4) Uani 1 1 d . . . . .
C29 C 0.51730(7) 0.64749(11) 0.70611(16) 0.0561(5) Uani 1 1 d . . . . .
H29 H 0.529894 0.688845 0.674541 0.067 Uiso 1 1 calc R . . . .
C30 C 0.5902(11) 0.4278(8) 0.6210(13) 0.051(5) Uani 0.162(15) 1 d . . . A 2
H30A H 0.624916 0.407878 0.611478 0.061 Uiso 0.162(15) 1 calc R . . A 2
H30B H 0.584344 0.437529 0.696553 0.061 Uiso 0.162(15) 1 calc R . . A 2
C30A C 0.5615(3) 0.42541(18) 0.5973(3) 0.0673(14) Uani 0.838(15) 1 d . . . A 1
H30C H 0.575113 0.420452 0.669695 0.081 Uiso 0.838(15) 1 calc R . . A 1
H30D H 0.523699 0.429580 0.603240 0.081 Uiso 0.838(15) 1 calc R . . A 1
C31 C 0.57315(15) 0.35848(17) 0.5383(3) 0.0647(12) Uani 0.850(9) 1 d . . . A 1
H31A H 0.610696 0.350527 0.537705 0.078 Uiso 0.850(9) 1 calc R . . A 1
H31B H 0.561524 0.363020 0.464375 0.078 Uiso 0.850(9) 1 calc R . . A 1
C31A C 0.5507(10) 0.3822(10) 0.578(2) 0.115(10) Uani 0.150(9) 1 d . . . A 2
H31C H 0.554798 0.380162 0.500707 0.139 Uiso 0.150(9) 1 calc R . . A 2
H31D H 0.516659 0.403038 0.592874 0.139 Uiso 0.150(9) 1 calc R . . A 2
C32 C 0.5513(12) 0.3049(16) 0.623(4) 0.165(15) Uani 0.25(3) 1 d . . . A 2
H32A H 0.587518 0.289914 0.630076 0.198 Uiso 0.25(3) 1 calc R . . A 2
H32B H 0.536334 0.305619 0.694861 0.198 Uiso 0.25(3) 1 calc R . . A 2
C32A C 0.5461(2) 0.2954(4) 0.5900(5) 0.0652(16) Uani 0.75(3) 1 d . . . A 1
H32C H 0.509401 0.307148 0.600239 0.078 Uiso 0.75(3) 1 calc R . . A 1
H32D H 0.561258 0.287878 0.660535 0.078 Uiso 0.75(3) 1 calc R . . A 1
C33 C 0.5223(17) 0.2499(17) 0.557(3) 0.155(12) Uani 0.27(2) 1 d . . . A 2
H33A H 0.536245 0.253102 0.485024 0.186 Uiso 0.27(2) 1 calc R . . A 2
H33B H 0.486200 0.265833 0.553391 0.186 Uiso 0.27(2) 1 calc R . . A 2
C33A C 0.5493(4) 0.2263(3) 0.5275(4) 0.083(2) Uani 0.73(2) 1 d . . . A 1
H33C H 0.534418 0.232868 0.456546 0.100 Uiso 0.73(2) 1 calc R . . A 1
H33D H 0.585756 0.212678 0.519060 0.100 Uiso 0.73(2) 1 calc R . . A 1
C34 C 0.5201(2) 0.1684(2) 0.5855(5) 0.1536(18) Uani 1 1 d . . . . .
H34A H 0.545187 0.135857 0.608164 0.184 Uiso 0.507(12) 1 calc R . . A 2
H34 H 0.530(4) 0.174(5) 0.674(7) 0.184 Uiso 0.493(12) 1 d R . . A 1
C35 C 0.5069(6) 0.1044(6) 0.5295(9) 0.183(7) Uani 0.493(12) 1 d . . . A 1
H35A H 0.484330 0.075938 0.573753 0.274 Uiso 0.493(12) 1 calc GR . . A 1
H35B H 0.538263 0.078382 0.513592 0.274 Uiso 0.493(12) 1 calc GR . . A 1
H35C H 0.489158 0.116023 0.463822 0.274 Uiso 0.493(12) 1 calc GR . . A 1
C35A C 0.4731(4) 0.1640(8) 0.5665(13) 0.206(8) Uani 0.507(12) 1 d . . . A 2
H35D H 0.467304 0.169487 0.490686 0.309 Uiso 0.507(12) 1 calc GR . . A 2
H35E H 0.454740 0.200713 0.604560 0.309 Uiso 0.507(12) 1 calc GR . . A 2
H35F H 0.460404 0.118499 0.589206 0.309 Uiso 0.507(12) 1 calc GR . . A 2
N1 N 0.65396(6) 0.66440(8) 0.31363(13) 0.0531(4) Uani 1 1 d . . . . .
N2 N 0.69747(6) 0.56225(8) 0.28562(12) 0.0496(4) Uani 1 1 d . . . . .
S1 S 0.59328(2) 0.62775(2) 0.50662(4) 0.05655(16) Uani 1 1 d . . . . .
S2 S 0.500000 0.51823(4) 0.750000 0.0656(2) Uani 1 2 d S T P . .


_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
C1 C2 1.411(2) . ?
C1 C6 1.409(3) . ?
C1 C10 1.461(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(3) . ?
C6 C7 1.436(2) . ?
C7 C8 1.378(3) . ?
C7 N1 1.371(2) . ?
C8 C9 1.440(3) . ?
C8 N2 1.395(2) . ?
C9 C10 1.427(2) . ?
C9 C14 1.403(3) . ?
C10 C11 1.403(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.522(3) . ?
C15 N2 1.469(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.530(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.516(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.517(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.520(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.520(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.518(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.457(3) . ?
C23 N1 1.327(2) . ?
C23 N2 1.378(2) . ?
C24 C25 1.368(3) . ?
C24 S1 1.720(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.412(3) . ?
C26 C27 1.374(3) . ?
C26 C30 1.550(15) . ?
C26 C30A 1.530(4) . ?
C27 C28 1.457(3) . ?
C27 S1 1.7302(19) . ?
C28 C29 1.367(3) . ?
C28 S2 1.7269(19) . ?
C29 C29 1.405(4) 3_656 ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31A 1.43(4) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31 1.490(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32A 1.518(7) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C32 1.56(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.52(6) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.519(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.58(2) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34 1.505(7) . ?
C34 H34A 0.9300 . ?
C34 H34 1.13(9) . ?
C34 C35 1.434(10) . ?
C34 C35A 1.227(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?

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
C2 C1 C10 122.22(19) . . ?
C6 C1 C2 117.39(18) . . ?
C6 C1 C10 120.38(16) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.74(19) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 117.58(16) . . ?
C5 C6 C1 120.71(17) . . ?
C5 C6 C7 121.71(18) . . ?
C8 C7 C6 122.13(17) . . ?
N1 C7 C6 126.21(17) . . ?
N1 C7 C8 111.66(16) . . ?
C7 C8 C9 122.34(16) . . ?
C7 C8 N2 105.15(16) . . ?
N2 C8 C9 132.51(16) . . ?
C10 C9 C8 116.32(16) . . ?
C14 C9 C8 125.21(17) . . ?
C14 C9 C10 118.47(18) . . ?
C9 C10 C1 121.13(17) . . ?
C11 C10 C1 120.91(17) . . ?
C11 C10 C9 117.95(18) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.95(19) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.77(19) . . ?
C13 C14 H14 119.1 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
N2 C15 C16 113.39(15) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.27(16) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.65(16) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C17 C18 C19 114.52(17) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C18 C19 C20 113.46(18) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C19 C20 C21 114.0(2) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.3(2) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 121.12(17) . . ?
N1 C23 N2 112.51(16) . . ?
N2 C23 C24 126.37(16) . . ?
C23 C24 S1 116.05(14) . . ?
C25 C24 C23 133.76(18) . . ?
C25 C24 S1 110.11(15) . . ?
C24 C25 H25 122.6 . . ?
C24 C25 C26 114.85(19) . . ?
C26 C25 H25 122.6 . . ?
C25 C26 C30 113.3(7) . . ?
C25 C26 C30A 124.5(2) . . ?
C27 C26 C25 111.28(18) . . ?
C27 C26 C30 128.1(5) . . ?
C27 C26 C30A 124.1(2) . . ?
C26 C27 C28 130.00(18) . . ?
C26 C27 S1 111.56(15) . . ?
C28 C27 S1 118.43(14) . . ?
C27 C28 S2 121.62(14) . . ?
C29 C28 C27 128.86(18) . . ?
C29 C28 S2 109.51(15) . . ?
C28 C29 C29 113.86(12) . 3_656 ?
C28 C29 H29 123.1 . . ?
C29 C29 H29 123.1 3_656 . ?
C26 C30 H30A 111.5 . . ?
C26 C30 H30B 111.5 . . ?
H30A C30 H30B 109.4 . . ?
C31A C30 C26 101.1(18) . . ?
C31A C30 H30A 111.5 . . ?
C31A C30 H30B 111.5 . . ?
C26 C30A H30C 107.7 . . ?
C26 C30A H30D 107.7 . . ?
H30C C30A H30D 107.1 . . ?
C31 C30A C26 118.3(3) . . ?
C31 C30A H30C 107.7 . . ?
C31 C30A H30D 107.7 . . ?
C30A C31 H31A 109.4 . . ?
C30A C31 H31B 109.4 . . ?
C30A C31 C32A 111.2(4) . . ?
H31A C31 H31B 108.0 . . ?
C32A C31 H31A 109.4 . . ?
C32A C31 H31B 109.4 . . ?
C30 C31A H31C 108.6 . . ?
C30 C31A H31D 108.6 . . ?
C30 C31A C32 115(3) . . ?
H31C C31A H31D 107.5 . . ?
C32 C31A H31C 108.6 . . ?
C32 C31A H31D 108.6 . . ?
C31A C32 H32A 108.3 . . ?
C31A C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 C31A 116(3) . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C31 C32A H32C 108.4 . . ?
C31 C32A H32D 108.4 . . ?
C31 C32A C33A 115.4(4) . . ?
H32C C32A H32D 107.5 . . ?
C33A C32A H32C 108.4 . . ?
C33A C32A H32D 108.4 . . ?
C32 C33 H33A 106.3 . . ?
C32 C33 H33B 106.3 . . ?
C32 C33 C34 124.3(18) . . ?
H33A C33 H33B 106.4 . . ?
C34 C33 H33A 106.3 . . ?
C34 C33 H33B 106.3 . . ?
C32A C33A H33C 109.6 . . ?
C32A C33A H33D 109.6 . . ?
H33C C33A H33D 108.1 . . ?
C34 C33A C32A 110.4(5) . . ?
C34 C33A H33C 109.6 . . ?
C34 C33A H33D 109.6 . . ?
C33 C34 H34A 133.4 . . ?
C33A C34 H34 107(5) . . ?
C35 C34 C33A 119.6(6) . . ?
C35 C34 H34 127(5) . . ?
C35A C34 C33 93.2(15) . . ?
C35A C34 H34A 133.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C23 N1 C7 104.63(15) . . ?
C8 N2 C15 129.43(16) . . ?
C23 N2 C8 106.03(14) . . ?
C23 N2 C15 124.29(15) . . ?
C24 S1 C27 92.19(9) . . ?
C28 S2 C28 93.25(13) 3_656 . ?

_olex2_date_sample_data_collection 2017-09-07
_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 2.249
_oxdiff_exptl_absorpt_empirical_full_min 0.622
