# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_form_I
_database_code_depnum_ccdc_archive 'CCDC 1881026'
loop_
_audit_author_name
_audit_author_address
'Alina Sonina'
;Novosibirk State University
Russia
;
_audit_update_record             
;
2018-11-24 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
; 
 '2,5-bis(4-((9H-fluoren-9-ylidene)methyl)phenyl)thiophene' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 S'
_chemical_formula_sum            'C44 H28 S'
_chemical_formula_weight         588.72

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7394(3)
_cell_length_b                   9.8279(3)
_cell_length_c                   16.0542(5)
_cell_angle_alpha                96.6610(10)
_cell_angle_beta                 100.0970(10)
_cell_angle_gamma                92.1780(10)
_cell_volume                     1499.98(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.15

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.668
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.141
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8435
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43942
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_full        25.102
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5296
_reflns_number_gt                4021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+0.3727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5296
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.62555(5) 0.84140(4) 0.18113(3) 0.05011(14) Uani 1 1 d . . . . .
C4 C 0.76745(17) 0.74074(17) 0.18987(10) 0.0430(4) Uani 1 1 d . . . . .
C3 C 0.72452(19) 0.60947(18) 0.15663(13) 0.0598(5) Uani 1 1 d . . . . .
H3 H 0.785074 0.538611 0.155667 0.072 Uiso 1 1 calc R U . . .
C2 C 0.58091(19) 0.59008(18) 0.12388(13) 0.0601(5) Uani 1 1 d . . . . .
H2 H 0.537890 0.505297 0.099290 0.072 Uiso 1 1 calc R U . . .
C1 C 0.51050(17) 0.70573(17) 0.13123(10) 0.0446(4) Uani 1 1 d . . . . .
C11 C 0.90824(17) 0.79854(16) 0.22938(10) 0.0419(4) Uani 1 1 d . . . . .
C16 C 1.01999(17) 0.71361(17) 0.24345(11) 0.0462(4) Uani 1 1 d . . . . .
H16 H 1.005174 0.619715 0.226367 0.055 Uiso 1 1 calc R U . . .
C15 C 1.15125(18) 0.76679(18) 0.28211(11) 0.0486(4) Uani 1 1 d . . . . .
H15 H 1.223711 0.708023 0.290248 0.058 Uiso 1 1 calc R U . . .
C14 C 1.17843(17) 0.90636(17) 0.30937(10) 0.0435(4) Uani 1 1 d . . . . .
C13 C 1.06850(18) 0.99136(17) 0.29266(11) 0.0483(4) Uani 1 1 d . . . . .
H13 H 1.084293 1.085560 0.308150 0.058 Uiso 1 1 calc R U . . .
C12 C 0.93681(18) 0.93895(17) 0.25366(11) 0.0475(4) Uani 1 1 d . . . . .
H12 H 0.865501 0.998455 0.243329 0.057 Uiso 1 1 calc R U . . .
C5 C 0.36366(17) 0.72658(17) 0.09861(10) 0.0431(4) Uani 1 1 d . . . . .
C10 C 0.27791(18) 0.61976(18) 0.04830(12) 0.0524(5) Uani 1 1 d . . . . .
H10 H 0.313328 0.533947 0.038635 0.063 Uiso 1 1 calc R U . . .
C9 C 0.14230(18) 0.63919(19) 0.01288(12) 0.0534(5) Uani 1 1 d . . . . .
H9 H 0.088538 0.567049 -0.021808 0.064 Uiso 1 1 calc R U . . .
C8 C 0.08374(17) 0.76447(18) 0.02779(10) 0.0469(4) Uani 1 1 d . . . . .
C7 C 0.16733(18) 0.86942(19) 0.08013(11) 0.0506(4) Uani 1 1 d . . . . .
H7 H 0.129757 0.953221 0.093019 0.061 Uiso 1 1 calc R U . . .
C6 C 0.30470(18) 0.85177(18) 0.11328(11) 0.0490(4) Uani 1 1 d . . . . .
H6 H 0.359253 0.925100 0.146185 0.059 Uiso 1 1 calc R U . . .
C17B C 1.32092(17) 0.96130(18) 0.34675(11) 0.0473(4) Uani 1 1 d . . . . .
H17B H 1.391523 0.916746 0.324502 0.057 Uiso 1 1 calc R U . . .
C18B C 1.36469(17) 1.06620(17) 0.40824(10) 0.0433(4) Uani 1 1 d . . . . .
C30B C 1.28943(17) 1.14700(17) 0.46802(10) 0.0446(4) Uani 1 1 d . . . . .
C29B C 1.15769(19) 1.1284(2) 0.48798(11) 0.0536(5) Uani 1 1 d . . . . .
H29B H 1.096403 1.056886 0.458597 0.064 Uiso 1 1 calc R U . . .
C28B C 1.1181(2) 1.2163(2) 0.55155(12) 0.0634(5) Uani 1 1 d . . . . .
H28B H 1.030142 1.203100 0.565354 0.076 Uiso 1 1 calc R U . . .
C27B C 1.2074(2) 1.3238(2) 0.59507(13) 0.0700(6) Uani 1 1 d . . . . .
H27B H 1.177782 1.383877 0.636586 0.084 Uiso 1 1 calc R U . . .
C26B C 1.3398(2) 1.3432(2) 0.57772(12) 0.0644(5) Uani 1 1 d . . . . .
H26B H 1.400112 1.414979 0.607730 0.077 Uiso 1 1 calc R U . . .
C25B C 1.38198(19) 1.25390(18) 0.51472(11) 0.0491(4) Uani 1 1 d . . . . .
C24B C 1.51695(18) 1.24483(18) 0.48698(11) 0.0494(4) Uani 1 1 d . . . . .
C23B C 1.6389(2) 1.3278(2) 0.51003(14) 0.0661(5) Uani 1 1 d . . . . .
H23B H 1.643364 1.406472 0.548887 0.079 Uiso 1 1 calc R U . . .
C22B C 1.7539(2) 1.2923(2) 0.47465(15) 0.0744(6) Uani 1 1 d . . . . .
H22B H 1.835929 1.348018 0.489543 0.089 Uiso 1 1 calc R U . . .
C21B C 1.7485(2) 1.1758(2) 0.41769(14) 0.0649(5) Uani 1 1 d . . . . .
H21B H 1.827642 1.152340 0.395500 0.078 Uiso 1 1 calc R U . . .
C20B C 1.62651(18) 1.0926(2) 0.39286(12) 0.0545(5) Uani 1 1 d . . . . .
H20B H 1.623186 1.014208 0.353934 0.065 Uiso 1 1 calc R U . . .
C19B C 1.50953(17) 1.12814(17) 0.42695(10) 0.0445(4) Uani 1 1 d . . . . .
C17A C -0.06395(18) 0.78350(19) -0.00499(11) 0.0507(4) Uani 1 1 d . . . . .
H17A H -0.112869 0.825560 0.034731 0.061 Uiso 1 1 calc R U . . .
C18A C -0.13880(17) 0.74926(17) -0.08370(10) 0.0430(4) Uani 1 1 d . . . . .
C19A C -0.29173(17) 0.76219(17) -0.10567(11) 0.0460(4) Uani 1 1 d . . . . .
C20A C -0.38662(19) 0.8097(2) -0.05576(13) 0.0583(5) Uani 1 1 d . . . . .
H20A H -0.357589 0.837420 0.002266 0.070 Uiso 1 1 calc R U . . .
C21A C -0.5252(2) 0.8153(2) -0.09335(15) 0.0672(6) Uani 1 1 d . . . . .
H21A H -0.589389 0.847608 -0.060354 0.081 Uiso 1 1 calc R U . . .
C22A C -0.5687(2) 0.7736(2) -0.17880(15) 0.0673(6) Uani 1 1 d . . . . .
H22A H -0.661966 0.779327 -0.203075 0.081 Uiso 1 1 calc R U . . .
C23A C -0.47670(19) 0.7236(2) -0.22930(13) 0.0603(5) Uani 1 1 d . . . . .
H23A H -0.507385 0.693886 -0.286954 0.072 Uiso 1 1 calc R U . . .
C24A C -0.33759(17) 0.71823(17) -0.19252(11) 0.0475(4) Uani 1 1 d . . . . .
C25A C -0.21534(18) 0.67882(16) -0.22985(11) 0.0453(4) Uani 1 1 d . . . . .
C26A C -0.2052(2) 0.63687(18) -0.31357(12) 0.0564(5) Uani 1 1 d . . . . .
H26A H -0.285119 0.620768 -0.355452 0.068 Uiso 1 1 calc R U . . .
C27A C -0.0748(2) 0.61922(19) -0.33408(12) 0.0609(5) Uani 1 1 d . . . . .
H27A H -0.066720 0.589721 -0.390092 0.073 Uiso 1 1 calc R U . . .
C28A C 0.0441(2) 0.64504(18) -0.27201(12) 0.0570(5) Uani 1 1 d . . . . .
H28A H 0.131522 0.635259 -0.287075 0.068 Uiso 1 1 calc R U . . .
C29A C 0.03479(18) 0.68523(17) -0.18778(11) 0.0483(4) Uani 1 1 d . . . . .
H29A H 0.115302 0.702303 -0.146452 0.058 Uiso 1 1 calc R U . . .
C30A C -0.09569(17) 0.69986(16) -0.16549(10) 0.0420(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.7252(17) . ?
S1 C1 1.7317(16) . ?
C4 C3 1.358(2) . ?
C4 C11 1.469(2) . ?
C3 C2 1.403(2) . ?
C3 H3 0.9300 . ?
C2 C1 1.354(2) . ?
C2 H2 0.9300 . ?
C1 C5 1.465(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.400(2) . ?
C16 C15 1.374(2) . ?
C16 H16 0.9300 . ?
C15 C14 1.391(2) . ?
C15 H15 0.9300 . ?
C14 C13 1.391(2) . ?
C14 C17B 1.468(2) . ?
C13 C12 1.377(2) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C5 C6 1.390(2) . ?
C5 C10 1.397(2) . ?
C10 C9 1.373(2) . ?
C10 H10 0.9300 . ?
C9 C8 1.390(2) . ?
C9 H9 0.9300 . ?
C8 C7 1.389(2) . ?
C8 C17A 1.469(2) . ?
C7 C6 1.376(2) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C17B C18B 1.342(2) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.481(2) . ?
C18B C30B 1.484(2) . ?
C30B C29B 1.387(2) . ?
C30B C25B 1.409(2) . ?
C29B C28B 1.377(3) . ?
C29B H29B 0.9300 . ?
C28B C27B 1.381(3) . ?
C28B H28B 0.9300 . ?
C27B C26B 1.377(3) . ?
C27B H27B 0.9300 . ?
C26B C25B 1.389(3) . ?
C26B H26B 0.9300 . ?
C25B C24B 1.463(3) . ?
C24B C23B 1.384(3) . ?
C24B C19B 1.401(2) . ?
C23B C22B 1.380(3) . ?
C23B H23B 0.9300 . ?
C22B C21B 1.374(3) . ?
C22B H22B 0.9300 . ?
C21B C20B 1.387(3) . ?
C21B H21B 0.9300 . ?
C20B C19B 1.387(2) . ?
C20B H20B 0.9300 . ?
C17A C18A 1.342(2) . ?
C17A H17A 0.9300 . ?
C18A C30A 1.482(2) . ?
C18A C19A 1.483(2) . ?
C19A C20A 1.385(2) . ?
C19A C24A 1.399(2) . ?
C20A C21A 1.384(3) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.372(3) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.378(3) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.385(2) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.469(2) . ?
C25A C26A 1.381(2) . ?
C25A C30A 1.407(2) . ?
C26A C27A 1.380(3) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.383(3) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.384(2) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.388(2) . ?
C29A H29A 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
C4 S1 C1 93.12(8) . . ?
C3 C4 C11 129.29(16) . . ?
C3 C4 S1 109.31(13) . . ?
C11 C4 S1 121.39(12) . . ?
C4 C3 C2 114.15(16) . . ?
C4 C3 H3 122.9 . . ?
C2 C3 H3 122.9 . . ?
C1 C2 C3 114.05(16) . . ?
C1 C2 H2 123.0 . . ?
C3 C2 H2 123.0 . . ?
C2 C1 C5 129.14(15) . . ?
C2 C1 S1 109.36(13) . . ?
C5 C1 S1 121.34(13) . . ?
C12 C11 C16 117.25(15) . . ?
C12 C11 C4 121.94(15) . . ?
C16 C11 C4 120.80(15) . . ?
C15 C16 C11 121.03(15) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C16 C15 C14 121.64(16) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C13 C14 C15 117.29(15) . . ?
C13 C14 C17B 121.98(15) . . ?
C15 C14 C17B 120.48(15) . . ?
C12 C13 C14 121.38(16) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C12 C11 121.32(16) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C6 C5 C10 117.24(15) . . ?
C6 C5 C1 122.58(15) . . ?
C10 C5 C1 120.14(15) . . ?
C9 C10 C5 121.19(17) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C10 C9 C8 121.35(16) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C7 C8 C9 117.54(16) . . ?
C7 C8 C17A 120.58(16) . . ?
C9 C8 C17A 121.72(16) . . ?
C6 C7 C8 121.23(17) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C6 C5 121.37(16) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C18B C17B C14 129.73(16) . . ?
C18B C17B H17B 115.1 . . ?
C14 C17B H17B 115.1 . . ?
C17B C18B C19B 123.17(15) . . ?
C17B C18B C30B 131.45(16) . . ?
C19B C18B C30B 105.35(14) . . ?
C29B C30B C25B 119.29(16) . . ?
C29B C30B C18B 132.27(16) . . ?
C25B C30B C18B 108.21(15) . . ?
C28B C29B C30B 119.63(18) . . ?
C28B C29B H29B 120.2 . . ?
C30B C29B H29B 120.2 . . ?
C29B C28B C27B 120.83(19) . . ?
C29B C28B H28B 119.6 . . ?
C27B C28B H28B 119.6 . . ?
C26B C27B C28B 120.78(19) . . ?
C26B C27B H27B 119.6 . . ?
C28B C27B H27B 119.6 . . ?
C27B C26B C25B 118.98(19) . . ?
C27B C26B H26B 120.5 . . ?
C25B C26B H26B 120.5 . . ?
C26B C25B C30B 120.42(17) . . ?
C26B C25B C24B 130.63(17) . . ?
C30B C25B C24B 108.89(15) . . ?
C23B C24B C19B 120.30(18) . . ?
C23B C24B C25B 131.48(17) . . ?
C19B C24B C25B 108.22(15) . . ?
C22B C23B C24B 119.17(19) . . ?
C22B C23B H23B 120.4 . . ?
C24B C23B H23B 120.4 . . ?
C21B C22B C23B 120.78(19) . . ?
C21B C22B H22B 119.6 . . ?
C23B C22B H22B 119.6 . . ?
C22B C21B C20B 120.81(19) . . ?
C22B C21B H21B 119.6 . . ?
C20B C21B H21B 119.6 . . ?
C21B C20B C19B 119.02(18) . . ?
C21B C20B H20B 120.5 . . ?
C19B C20B H20B 120.5 . . ?
C20B C19B C24B 119.87(16) . . ?
C20B C19B C18B 131.03(16) . . ?
C24B C19B C18B 109.02(15) . . ?
C18A C17A C8 129.66(16) . . ?
C18A C17A H17A 115.2 . . ?
C8 C17A H17A 115.2 . . ?
C17A C18A C30A 131.23(16) . . ?
C17A C18A C19A 123.66(16) . . ?
C30A C18A C19A 105.05(14) . . ?
C20A C19A C24A 119.72(16) . . ?
C20A C19A C18A 130.82(16) . . ?
C24A C19A C18A 109.45(15) . . ?
C21A C20A C19A 119.16(19) . . ?
C21A C20A H20A 120.4 . . ?
C19A C20A H20A 120.4 . . ?
C22A C21A C20A 120.65(19) . . ?
C22A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
C21A C22A C23A 121.17(18) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A C24A 118.71(19) . . ?
C22A C23A H23A 120.6 . . ?
C24A C23A H23A 120.6 . . ?
C23A C24A C19A 120.57(17) . . ?
C23A C24A C25A 131.32(17) . . ?
C19A C24A C25A 108.02(14) . . ?
C26A C25A C30A 121.11(17) . . ?
C26A C25A C24A 130.01(16) . . ?
C30A C25A C24A 108.72(14) . . ?
C27A C26A C25A 118.94(17) . . ?
C27A C26A H26A 120.5 . . ?
C25A C26A H26A 120.5 . . ?
C26A C27A C28A 120.54(18) . . ?
C26A C27A H27A 119.7 . . ?
C28A C27A H27A 119.7 . . ?
C27A C28A C29A 120.85(18) . . ?
C27A C28A H28A 119.6 . . ?
C29A C28A H28A 119.6 . . ?
C28A C29A C30A 119.45(17) . . ?
C28A C29A H29A 120.3 . . ?
C30A C29A H29A 120.3 . . ?
C29A C30A C25A 119.01(15) . . ?
C29A C30A C18A 131.99(15) . . ?
C25A C30A C18A 108.68(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 S1 C4 C3 -0.88(15) . . . . ?
C1 S1 C4 C11 179.84(14) . . . . ?
C11 C4 C3 C2 179.88(17) . . . . ?
S1 C4 C3 C2 0.7(2) . . . . ?
C4 C3 C2 C1 0.0(3) . . . . ?
C3 C2 C1 C5 174.71(18) . . . . ?
C3 C2 C1 S1 -0.6(2) . . . . ?
C4 S1 C1 C2 0.87(15) . . . . ?
C4 S1 C1 C5 -174.91(14) . . . . ?
C3 C4 C11 C12 174.17(18) . . . . ?
S1 C4 C11 C12 -6.7(2) . . . . ?
C3 C4 C11 C16 -5.3(3) . . . . ?
S1 C4 C11 C16 173.85(13) . . . . ?
C12 C11 C16 C15 2.0(2) . . . . ?
C4 C11 C16 C15 -178.54(16) . . . . ?
C11 C16 C15 C14 0.5(3) . . . . ?
C16 C15 C14 C13 -2.7(3) . . . . ?
C16 C15 C14 C17B -177.07(16) . . . . ?
C15 C14 C13 C12 2.4(3) . . . . ?
C17B C14 C13 C12 176.71(16) . . . . ?
C14 C13 C12 C11 0.0(3) . . . . ?
C16 C11 C12 C13 -2.3(3) . . . . ?
C4 C11 C12 C13 178.29(16) . . . . ?
C2 C1 C5 C6 178.27(19) . . . . ?
S1 C1 C5 C6 -6.9(2) . . . . ?
C2 C1 C5 C10 -3.9(3) . . . . ?
S1 C1 C5 C10 171.01(13) . . . . ?
C6 C5 C10 C9 1.9(3) . . . . ?
C1 C5 C10 C9 -176.13(17) . . . . ?
C5 C10 C9 C8 -2.0(3) . . . . ?
C10 C9 C8 C7 -0.2(3) . . . . ?
C10 C9 C8 C17A -175.75(17) . . . . ?
C9 C8 C7 C6 2.5(3) . . . . ?
C17A C8 C7 C6 178.12(16) . . . . ?
C8 C7 C6 C5 -2.7(3) . . . . ?
C10 C5 C6 C7 0.5(3) . . . . ?
C1 C5 C6 C7 178.39(16) . . . . ?
C13 C14 C17B C18B 39.3(3) . . . . ?
C15 C14 C17B C18B -146.56(19) . . . . ?
C14 C17B C18B C19B -166.83(16) . . . . ?
C14 C17B C18B C30B 11.0(3) . . . . ?
C17B C18B C30B C29B 10.8(3) . . . . ?
C19B C18B C30B C29B -171.05(17) . . . . ?
C17B C18B C30B C25B -174.84(18) . . . . ?
C19B C18B C30B C25B 3.30(18) . . . . ?
C25B C30B C29B C28B 1.5(3) . . . . ?
C18B C30B C29B C28B 175.39(18) . . . . ?
C30B C29B C28B C27B 0.7(3) . . . . ?
C29B C28B C27B C26B -2.0(3) . . . . ?
C28B C27B C26B C25B 0.9(3) . . . . ?
C27B C26B C25B C30B 1.4(3) . . . . ?
C27B C26B C25B C24B -175.73(19) . . . . ?
C29B C30B C25B C26B -2.6(3) . . . . ?
C18B C30B C25B C26B -177.84(16) . . . . ?
C29B C30B C25B C24B 175.07(15) . . . . ?
C18B C30B C25B C24B -0.15(19) . . . . ?
C26B C25B C24B C23B -5.8(3) . . . . ?
C30B C25B C24B C23B 176.86(19) . . . . ?
C26B C25B C24B C19B 174.07(19) . . . . ?
C30B C25B C24B C19B -3.30(19) . . . . ?
C19B C24B C23B C22B -1.5(3) . . . . ?
C25B C24B C23B C22B 178.33(19) . . . . ?
C24B C23B C22B C21B -0.5(3) . . . . ?
C23B C22B C21B C20B 1.5(3) . . . . ?
C22B C21B C20B C19B -0.5(3) . . . . ?
C21B C20B C19B C24B -1.4(3) . . . . ?
C21B C20B C19B C18B 175.04(17) . . . . ?
C23B C24B C19B C20B 2.5(3) . . . . ?
C25B C24B C19B C20B -177.40(15) . . . . ?
C23B C24B C19B C18B -174.73(16) . . . . ?
C25B C24B C19B C18B 5.41(19) . . . . ?
C17B C18B C19B C20B -3.8(3) . . . . ?
C30B C18B C19B C20B 177.83(17) . . . . ?
C17B C18B C19B C24B 172.94(16) . . . . ?
C30B C18B C19B C24B -5.40(18) . . . . ?
C7 C8 C17A C18A 135.9(2) . . . . ?
C9 C8 C17A C18A -48.7(3) . . . . ?
C8 C17A C18A C30A -9.7(3) . . . . ?
C8 C17A C18A C19A 173.57(17) . . . . ?
C17A C18A C19A C20A 0.8(3) . . . . ?
C30A C18A C19A C20A -176.66(18) . . . . ?
C17A C18A C19A C24A 179.97(17) . . . . ?
C30A C18A C19A C24A 2.51(18) . . . . ?
C24A C19A C20A C21A -1.3(3) . . . . ?
C18A C19A C20A C21A 177.83(18) . . . . ?
C19A C20A C21A C22A 0.4(3) . . . . ?
C20A C21A C22A C23A 0.9(3) . . . . ?
C21A C22A C23A C24A -1.2(3) . . . . ?
C22A C23A C24A C19A 0.4(3) . . . . ?
C22A C23A C24A C25A -175.82(18) . . . . ?
C20A C19A C24A C23A 0.9(3) . . . . ?
C18A C19A C24A C23A -178.39(16) . . . . ?
C20A C19A C24A C25A 177.88(15) . . . . ?
C18A C19A C24A C25A -1.40(19) . . . . ?
C23A C24A C25A C26A 0.8(3) . . . . ?
C19A C24A C25A C26A -175.76(17) . . . . ?
C23A C24A C25A C30A 176.20(18) . . . . ?
C19A C24A C25A C30A -0.34(19) . . . . ?
C30A C25A C26A C27A -1.8(3) . . . . ?
C24A C25A C26A C27A 173.15(17) . . . . ?
C25A C26A C27A C28A -0.9(3) . . . . ?
C26A C27A C28A C29A 1.9(3) . . . . ?
C27A C28A C29A C30A -0.1(3) . . . . ?
C28A C29A C30A C25A -2.6(2) . . . . ?
C28A C29A C30A C18A -175.31(17) . . . . ?
C26A C25A C30A C29A 3.5(2) . . . . ?
C24A C25A C30A C29A -172.36(14) . . . . ?
C26A C25A C30A C18A 177.85(15) . . . . ?
C24A C25A C30A C18A 1.94(18) . . . . ?
C17A C18A C30A C29A -6.6(3) . . . . ?
C19A C18A C30A C29A 170.59(17) . . . . ?
C17A C18A C30A C25A -179.88(18) . . . . ?
C19A C18A C30A C25A -2.71(18) . . . . ?

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.028


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

data_form_II
_database_code_depnum_ccdc_archive 'CCDC 1881027'
loop_
_audit_author_name
_audit_author_address
'Alina Sonina'
;Novosibirk State University
Russia
;
_audit_update_record             
;
2018-11-24 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
; 
 '2,5-bis(4-((9H-fluoren-9-ylidene)methyl)phenyl)thiophene' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H28 S'
_chemical_formula_weight         588.72

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4125(9)
_cell_length_b                   9.8016(5)
_cell_length_c                   20.9249(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.660(2)
_cell_angle_gamma                90
_cell_volume                     3043.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35165
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.937
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5367
_reflns_number_gt                3983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+1.3240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5367
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.63918(4) 0.79309(5) 0.81318(3) 0.04961(16) Uani 1 1 d . . . . .
C1 C 0.59842(13) 0.6649(2) 0.75596(10) 0.0466(5) Uani 1 1 d . . . . .
C2 C 0.60289(16) 0.5436(2) 0.78800(11) 0.0625(6) Uani 1 1 d . . . . .
H2 H 0.583896 0.461935 0.766083 0.075 Uiso 1 1 calc R U . . .
C3 C 0.63865(16) 0.5522(2) 0.85704(11) 0.0609(6) Uani 1 1 d . . . . .
H3 H 0.645816 0.476687 0.884875 0.073 Uiso 1 1 calc R U . . .
C4 C 0.66192(13) 0.6809(2) 0.87967(10) 0.0465(5) Uani 1 1 d . . . . .
C5 C 0.56485(13) 0.6930(2) 0.68477(10) 0.0457(5) Uani 1 1 d . . . . .
C10 C 0.5260(2) 0.5917(3) 0.64099(12) 0.0780(8) Uani 1 1 d . . . . .
H10 H 0.521788 0.504226 0.657068 0.094 Uiso 1 1 calc R U . . .
C9 C 0.4932(2) 0.6160(3) 0.57411(12) 0.0837(9) Uani 1 1 d . . . . .
H9 H 0.466727 0.544813 0.546244 0.100 Uiso 1 1 calc R U . . .
C8 C 0.49843(14) 0.7424(2) 0.54744(10) 0.0543(6) Uani 1 1 d . . . . .
C7 C 0.53867(18) 0.8444(3) 0.59062(12) 0.0710(7) Uani 1 1 d . . . . .
H7 H 0.544790 0.930871 0.574112 0.085 Uiso 1 1 calc R U . . .
C6 C 0.57018(18) 0.8204(2) 0.65821(11) 0.0682(7) Uani 1 1 d . . . . .
H6 H 0.595501 0.891940 0.686277 0.082 Uiso 1 1 calc R U . . .
C11 C 0.69935(13) 0.72689(19) 0.94832(10) 0.0440(5) Uani 1 1 d . . . . .
C16 C 0.71710(17) 0.6336(2) 0.99999(11) 0.0637(7) Uani 1 1 d . . . . .
H16 H 0.707388 0.541319 0.990391 0.076 Uiso 1 1 calc R U . . .
C15 C 0.74861(16) 0.6738(2) 1.06487(11) 0.0615(6) Uani 1 1 d . . . . .
H15 H 0.758321 0.608399 1.098238 0.074 Uiso 1 1 calc R U . . .
C14 C 0.76629(13) 0.8090(2) 1.08194(10) 0.0467(5) Uani 1 1 d . . . . .
C13 C 0.75048(16) 0.9018(2) 1.03037(11) 0.0610(6) Uani 1 1 d . . . . .
H13 H 0.762538 0.993655 1.039944 0.073 Uiso 1 1 calc R U . . .
C12 C 0.71739(16) 0.8621(2) 0.96524(11) 0.0575(6) Uani 1 1 d . . . . .
H12 H 0.706969 0.927728 0.931930 0.069 Uiso 1 1 calc R U . . .
C17A C 0.46421(16) 0.7674(3) 0.47515(11) 0.0620(6) Uani 1 1 d . . . . .
H17A H 0.507330 0.780688 0.452081 0.074 Uiso 1 1 calc R U . . .
C18A C 0.37810(14) 0.7728(2) 0.43950(10) 0.0460(5) Uani 1 1 d . . . . .
C19A C 0.34797(15) 0.7935(2) 0.36673(10) 0.0480(5) Uani 1 1 d . . . . .
C20A C 0.39659(17) 0.8058(2) 0.32052(11) 0.0616(6) Uani 1 1 d . . . . .
H20A H 0.459190 0.801782 0.333661 0.074 Uiso 1 1 calc R U . . .
C21A C 0.3512(2) 0.8241(3) 0.25441(12) 0.0738(7) Uani 1 1 d . . . . .
H21A H 0.383338 0.831960 0.222844 0.089 Uiso 1 1 calc R U . . .
C22A C 0.2587(2) 0.8307(3) 0.23519(12) 0.0800(8) Uani 1 1 d . . . . .
H22A H 0.229123 0.843173 0.190573 0.096 Uiso 1 1 calc R U . . .
C23A C 0.20901(19) 0.8193(3) 0.28057(12) 0.0738(7) Uani 1 1 d . . . . .
H23A H 0.146442 0.823965 0.266930 0.089 Uiso 1 1 calc R U . . .
C24A C 0.25387(15) 0.8007(2) 0.34703(10) 0.0532(5) Uani 1 1 d . . . . .
C25A C 0.22096(15) 0.7863(2) 0.40594(11) 0.0538(5) Uani 1 1 d . . . . .
C26A C 0.13420(17) 0.7894(3) 0.41305(14) 0.0726(7) Uani 1 1 d . . . . .
H26A H 0.085155 0.801661 0.376232 0.087 Uiso 1 1 calc R U . . .
C27A C 0.12149(19) 0.7742(3) 0.47528(15) 0.0798(8) Uani 1 1 d . . . . .
H27A H 0.063436 0.777041 0.480417 0.096 Uiso 1 1 calc R U . . .
C28A C 0.19339(19) 0.7549(3) 0.52989(13) 0.0685(7) Uani 1 1 d . . . . .
H28A H 0.183227 0.744113 0.571431 0.082 Uiso 1 1 calc R U . . .
C29A C 0.28075(16) 0.7512(2) 0.52410(11) 0.0546(6) Uani 1 1 d . . . . .
H29A H 0.329100 0.738081 0.561313 0.066 Uiso 1 1 calc R U . . .
C30A C 0.29495(14) 0.76752(19) 0.46169(10) 0.0477(5) Uani 1 1 d . . . . .
C17B C 0.79670(14) 0.8515(2) 1.15207(10) 0.0513(5) Uani 1 1 d . . . . .
H17B H 0.760441 0.824022 1.178749 0.062 Uiso 1 1 calc R U . . .
C18B C 0.86980(14) 0.9247(2) 1.18246(10) 0.0483(5) Uani 1 1 d . . . . .
C30B C 0.94588(14) 0.9728(2) 1.15792(10) 0.0499(5) Uani 1 1 d . . . . .
C29B C 0.96834(16) 0.9513(3) 1.09886(11) 0.0606(6) Uani 1 1 d . . . . .
H29B H 0.931153 0.899358 1.065234 0.073 Uiso 1 1 calc R U . . .
C28B C 1.04699(16) 1.0082(3) 1.09056(12) 0.0680(7) Uani 1 1 d . . . . .
H28B H 1.062735 0.993464 1.051228 0.082 Uiso 1 1 calc R U . . .
C27B C 1.10187(17) 1.0860(3) 1.13970(13) 0.0757(8) Uani 1 1 d . . . . .
H27B H 1.153006 1.126461 1.132532 0.091 Uiso 1 1 calc R U . . .
C26B C 1.08212(16) 1.1048(3) 1.19950(13) 0.0694(7) Uani 1 1 d . . . . .
H26B H 1.120325 1.155701 1.233018 0.083 Uiso 1 1 calc R U . . .
C25B C 1.00498(14) 1.0471(2) 1.20901(11) 0.0541(5) Uani 1 1 d . . . . .
C24B C 0.97118(15) 1.0442(2) 1.26778(11) 0.0542(5) Uani 1 1 d . . . . .
C23B C 1.00542(17) 1.0973(3) 1.33089(12) 0.0713(7) Uani 1 1 d . . . . .
H23B H 1.058264 1.148273 1.341054 0.086 Uiso 1 1 calc R U . . .
C22B C 0.9607(2) 1.0739(3) 1.37823(13) 0.0833(8) Uani 1 1 d . . . . .
H22B H 0.984061 1.108177 1.420867 0.100 Uiso 1 1 calc R U . . .
C21B C 0.8816(2) 1.0005(3) 1.36355(13) 0.0772(8) Uani 1 1 d . . . . .
H21B H 0.852087 0.985792 1.396251 0.093 Uiso 1 1 calc R U . . .
C20B C 0.84598(17) 0.9486(3) 1.30065(12) 0.0659(7) Uani 1 1 d . . . . .
H20B H 0.792229 0.899816 1.290687 0.079 Uiso 1 1 calc R U . . .
C19B C 0.89089(14) 0.9697(2) 1.25258(10) 0.0512(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.732(2) . ?
S1 C4 1.733(2) . ?
C1 C2 1.357(3) . ?
C1 C5 1.465(3) . ?
C2 C3 1.403(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(3) . ?
C3 H3 0.9300 . ?
C4 C11 1.467(3) . ?
C5 C10 1.374(3) . ?
C5 C6 1.379(3) . ?
C10 C9 1.374(3) . ?
C10 H10 0.9300 . ?
C9 C8 1.370(3) . ?
C9 H9 0.9300 . ?
C8 C7 1.377(3) . ?
C8 C17A 1.482(3) . ?
C7 C6 1.386(3) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C11 C12 1.381(3) . ?
C11 C16 1.386(3) . ?
C16 C15 1.371(3) . ?
C16 H16 0.9300 . ?
C15 C14 1.380(3) . ?
C15 H15 0.9300 . ?
C14 C13 1.382(3) . ?
C14 C17B 1.475(3) . ?
C13 C12 1.376(3) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C17A C18A 1.337(3) . ?
C17A H17A 0.9300 . ?
C18A C30A 1.477(3) . ?
C18A C19A 1.481(3) . ?
C19A C20A 1.379(3) . ?
C19A C24A 1.398(3) . ?
C20A C21A 1.383(3) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.373(4) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.376(4) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.388(3) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.461(3) . ?
C25A C26A 1.385(3) . ?
C25A C30A 1.406(3) . ?
C26A C27A 1.376(4) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.373(4) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.385(3) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.390(3) . ?
C29A H29A 0.9300 . ?
C17B C18B 1.342(3) . ?
C17B H17B 0.9300 . ?
C18B C30B 1.478(3) . ?
C18B C19B 1.482(3) . ?
C30B C29B 1.387(3) . ?
C30B C25B 1.406(3) . ?
C29B C28B 1.387(3) . ?
C29B H29B 0.9300 . ?
C28B C27B 1.373(4) . ?
C28B H28B 0.9300 . ?
C27B C26B 1.378(3) . ?
C27B H27B 0.9300 . ?
C26B C25B 1.379(3) . ?
C26B H26B 0.9300 . ?
C25B C24B 1.460(3) . ?
C24B C23B 1.385(3) . ?
C24B C19B 1.397(3) . ?
C23B C22B 1.370(4) . ?
C23B H23B 0.9300 . ?
C22B C21B 1.376(4) . ?
C22B H22B 0.9300 . ?
C21B C20B 1.379(3) . ?
C21B H21B 0.9300 . ?
C20B C19B 1.382(3) . ?
C20B H20B 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 C4 92.97(10) . . ?
C2 C1 C5 128.60(19) . . ?
C2 C1 S1 109.47(16) . . ?
C5 C1 S1 121.93(15) . . ?
C1 C2 C3 114.2(2) . . ?
C1 C2 H2 122.9 . . ?
C3 C2 H2 122.9 . . ?
C4 C3 C2 114.0(2) . . ?
C4 C3 H3 123.0 . . ?
C2 C3 H3 123.0 . . ?
C3 C4 C11 128.48(19) . . ?
C3 C4 S1 109.35(15) . . ?
C11 C4 S1 122.16(15) . . ?
C10 C5 C6 116.6(2) . . ?
C10 C5 C1 120.86(19) . . ?
C6 C5 C1 122.50(19) . . ?
C5 C10 C9 121.9(2) . . ?
C5 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C8 C7 117.0(2) . . ?
C9 C8 C17A 121.4(2) . . ?
C7 C8 C17A 121.5(2) . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C12 C11 C16 116.72(19) . . ?
C12 C11 C4 122.99(18) . . ?
C16 C11 C4 120.28(18) . . ?
C15 C16 C11 121.7(2) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C14 C13 116.67(19) . . ?
C15 C14 C17B 121.07(19) . . ?
C13 C14 C17B 122.21(19) . . ?
C12 C13 C14 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C18A C17A C8 127.1(2) . . ?
C18A C17A H17A 116.5 . . ?
C8 C17A H17A 116.5 . . ?
C17A C18A C30A 129.67(19) . . ?
C17A C18A C19A 124.6(2) . . ?
C30A C18A C19A 105.67(17) . . ?
C20A C19A C24A 120.4(2) . . ?
C20A C19A C18A 130.8(2) . . ?
C24A C19A C18A 108.81(18) . . ?
C19A C20A C21A 119.2(2) . . ?
C19A C20A H20A 120.4 . . ?
C21A C20A H20A 120.4 . . ?
C22A C21A C20A 120.3(2) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22A C23A 121.4(2) . . ?
C21A C22A H22A 119.3 . . ?
C23A C22A H22A 119.3 . . ?
C22A C23A C24A 118.8(3) . . ?
C22A C23A H23A 120.6 . . ?
C24A C23A H23A 120.6 . . ?
C23A C24A C19A 119.9(2) . . ?
C23A C24A C25A 131.7(2) . . ?
C19A C24A C25A 108.36(18) . . ?
C26A C25A C30A 120.3(2) . . ?
C26A C25A C24A 130.8(2) . . ?
C30A C25A C24A 108.9(2) . . ?
C27A C26A C25A 119.2(2) . . ?
C27A C26A H26A 120.4 . . ?
C25A C26A H26A 120.4 . . ?
C28A C27A C26A 120.9(3) . . ?
C28A C27A H27A 119.6 . . ?
C26A C27A H27A 119.6 . . ?
C27A C28A C29A 121.1(2) . . ?
C27A C28A H28A 119.5 . . ?
C29A C28A H28A 119.5 . . ?
C28A C29A C30A 118.8(2) . . ?
C28A C29A H29A 120.6 . . ?
C30A C29A H29A 120.6 . . ?
C29A C30A C25A 119.8(2) . . ?
C29A C30A C18A 132.0(2) . . ?
C25A C30A C18A 108.23(18) . . ?
C18B C17B C14 128.5(2) . . ?
C18B C17B H17B 115.7 . . ?
C14 C17B H17B 115.7 . . ?
C17B C18B C30B 130.47(19) . . ?
C17B C18B C19B 124.05(19) . . ?
C30B C18B C19B 105.44(17) . . ?
C29B C30B C25B 119.3(2) . . ?
C29B C30B C18B 132.3(2) . . ?
C25B C30B C18B 108.24(18) . . ?
C30B C29B C28B 119.2(2) . . ?
C30B C29B H29B 120.4 . . ?
C28B C29B H29B 120.4 . . ?
C27B C28B C29B 120.8(2) . . ?
C27B C28B H28B 119.6 . . ?
C29B C28B H28B 119.6 . . ?
C28B C27B C26B 120.8(2) . . ?
C28B C27B H27B 119.6 . . ?
C26B C27B H27B 119.6 . . ?
C27B C26B C25B 119.1(2) . . ?
C27B C26B H26B 120.4 . . ?
C25B C26B H26B 120.4 . . ?
C26B C25B C30B 120.6(2) . . ?
C26B C25B C24B 130.3(2) . . ?
C30B C25B C24B 108.98(19) . . ?
C23B C24B C19B 120.0(2) . . ?
C23B C24B C25B 131.7(2) . . ?
C19B C24B C25B 108.30(19) . . ?
C22B C23B C24B 119.4(2) . . ?
C22B C23B H23B 120.3 . . ?
C24B C23B H23B 120.3 . . ?
C23B C22B C21B 120.9(2) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C22B C21B C20B 120.4(2) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C21B C20B C19B 119.4(2) . . ?
C21B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C20B C19B C24B 120.0(2) . . ?
C20B C19B C18B 131.1(2) . . ?
C24B C19B C18B 108.96(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 0.10(18) . . . . ?
C4 S1 C1 C5 179.62(17) . . . . ?
C5 C1 C2 C3 -179.8(2) . . . . ?
S1 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C11 178.8(2) . . . . ?
C2 C3 C4 S1 -0.3(3) . . . . ?
C1 S1 C4 C3 0.14(18) . . . . ?
C1 S1 C4 C11 -179.09(18) . . . . ?
C2 C1 C5 C10 4.9(4) . . . . ?
S1 C1 C5 C10 -174.6(2) . . . . ?
C2 C1 C5 C6 -175.2(2) . . . . ?
S1 C1 C5 C6 5.4(3) . . . . ?
C6 C5 C10 C9 -0.6(4) . . . . ?
C1 C5 C10 C9 179.3(3) . . . . ?
C5 C10 C9 C8 0.8(5) . . . . ?
C10 C9 C8 C7 0.4(4) . . . . ?
C10 C9 C8 C17A 179.0(3) . . . . ?
C9 C8 C7 C6 -1.6(4) . . . . ?
C17A C8 C7 C6 179.7(2) . . . . ?
C10 C5 C6 C7 -0.6(4) . . . . ?
C1 C5 C6 C7 179.4(2) . . . . ?
C8 C7 C6 C5 1.8(4) . . . . ?
C3 C4 C11 C12 -177.7(2) . . . . ?
S1 C4 C11 C12 1.4(3) . . . . ?
C3 C4 C11 C16 1.4(4) . . . . ?
S1 C4 C11 C16 -179.55(18) . . . . ?
C12 C11 C16 C15 1.8(4) . . . . ?
C4 C11 C16 C15 -177.3(2) . . . . ?
C11 C16 C15 C14 -1.6(4) . . . . ?
C16 C15 C14 C13 0.1(4) . . . . ?
C16 C15 C14 C17B 177.5(2) . . . . ?
C15 C14 C13 C12 1.0(4) . . . . ?
C17B C14 C13 C12 -176.4(2) . . . . ?
C14 C13 C12 C11 -0.7(4) . . . . ?
C16 C11 C12 C13 -0.7(3) . . . . ?
C4 C11 C12 C13 178.4(2) . . . . ?
C9 C8 C17A C18A 72.1(4) . . . . ?
C7 C8 C17A C18A -109.4(3) . . . . ?
C8 C17A C18A C30A 5.7(4) . . . . ?
C8 C17A C18A C19A -177.8(2) . . . . ?
C17A C18A C19A C20A 2.9(4) . . . . ?
C30A C18A C19A C20A -179.9(2) . . . . ?
C17A C18A C19A C24A -176.9(2) . . . . ?
C30A C18A C19A C24A 0.3(2) . . . . ?
C24A C19A C20A C21A -0.6(3) . . . . ?
C18A C19A C20A C21A 179.7(2) . . . . ?
C19A C20A C21A C22A 0.4(4) . . . . ?
C20A C21A C22A C23A -0.1(4) . . . . ?
C21A C22A C23A C24A 0.0(4) . . . . ?
C22A C23A C24A C19A -0.2(4) . . . . ?
C22A C23A C24A C25A 179.6(2) . . . . ?
C20A C19A C24A C23A 0.5(3) . . . . ?
C18A C19A C24A C23A -179.7(2) . . . . ?
C20A C19A C24A C25A -179.3(2) . . . . ?
C18A C19A C24A C25A 0.5(2) . . . . ?
C23A C24A C25A C26A -1.4(4) . . . . ?
C19A C24A C25A C26A 178.4(2) . . . . ?
C23A C24A C25A C30A 179.1(2) . . . . ?
C19A C24A C25A C30A -1.1(2) . . . . ?
C30A C25A C26A C27A 0.1(4) . . . . ?
C24A C25A C26A C27A -179.4(2) . . . . ?
C25A C26A C27A C28A -0.6(4) . . . . ?
C26A C27A C28A C29A 0.5(4) . . . . ?
C27A C28A C29A C30A 0.0(4) . . . . ?
C28A C29A C30A C25A -0.5(3) . . . . ?
C28A C29A C30A C18A 177.9(2) . . . . ?
C26A C25A C30A C29A 0.4(3) . . . . ?
C24A C25A C30A C29A 179.99(18) . . . . ?
C26A C25A C30A C18A -178.3(2) . . . . ?
C24A C25A C30A C18A 1.3(2) . . . . ?
C17A C18A C30A C29A -2.4(4) . . . . ?
C19A C18A C30A C29A -179.5(2) . . . . ?
C17A C18A C30A C25A 176.1(2) . . . . ?
C19A C18A C30A C25A -1.0(2) . . . . ?
C15 C14 C17B C18B 126.2(3) . . . . ?
C13 C14 C17B C18B -56.5(3) . . . . ?
C14 C17B C18B C30B -6.9(4) . . . . ?
C14 C17B C18B C19B 175.7(2) . . . . ?
C17B C18B C30B C29B -4.6(4) . . . . ?
C19B C18B C30B C29B 173.2(2) . . . . ?
C17B C18B C30B C25B 179.3(2) . . . . ?
C19B C18B C30B C25B -2.9(2) . . . . ?
C25B C30B C29B C28B -2.5(3) . . . . ?
C18B C30B C29B C28B -178.3(2) . . . . ?
C30B C29B C28B C27B -0.6(4) . . . . ?
C29B C28B C27B C26B 2.7(4) . . . . ?
C28B C27B C26B C25B -1.6(4) . . . . ?
C27B C26B C25B C30B -1.6(4) . . . . ?
C27B C26B C25B C24B 176.0(2) . . . . ?
C29B C30B C25B C26B 3.6(3) . . . . ?
C18B C30B C25B C26B -179.7(2) . . . . ?
C29B C30B C25B C24B -174.4(2) . . . . ?
C18B C30B C25B C24B 2.3(2) . . . . ?
C26B C25B C24B C23B -0.1(4) . . . . ?
C30B C25B C24B C23B 177.7(3) . . . . ?
C26B C25B C24B C19B -178.5(2) . . . . ?
C30B C25B C24B C19B -0.7(3) . . . . ?
C19B C24B C23B C22B 1.1(4) . . . . ?
C25B C24B C23B C22B -177.2(3) . . . . ?
C24B C23B C22B C21B -1.1(5) . . . . ?
C23B C22B C21B C20B 0.1(5) . . . . ?
C22B C21B C20B C19B 0.7(4) . . . . ?
C21B C20B C19B C24B -0.6(4) . . . . ?
C21B C20B C19B C18B 178.8(2) . . . . ?
C23B C24B C19B C20B -0.3(4) . . . . ?
C25B C24B C19B C20B 178.4(2) . . . . ?
C23B C24B C19B C18B -179.8(2) . . . . ?
C25B C24B C19B C18B -1.2(3) . . . . ?
C17B C18B C19B C20B 1.0(4) . . . . ?
C30B C18B C19B C20B -177.0(2) . . . . ?
C17B C18B C19B C24B -179.6(2) . . . . ?
C30B C18B C19B C24B 2.5(2) . . . . ?

_refine_diff_density_max         0.224
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.033



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_exptl_crystal_preparation       Luminescent
