data_yb049nua

_publ_section_related_literature ?

_publ_contact_author_name 'Yassine Beldjoudi'

_publ_contact_letter 
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;


_publ_requested_category ?

_publ_requested_journal 'Acta Cryst. E'

_publ_contact_author_fax ?

_publ_contact_author_phone ?

_publ_contact_author_address

;
2145 Sheridan Rd, Evanston, IL 60208
;


_publ_section_title
;
Supramolecular Tessellations by a Rigid Naphthalene Diimide Triangle
;

# Loop of author details

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Beldjoudi, Yassine'
;
2145 Sheridan Rd, Evanston, IL 60208
;
.
;
yassine.beldjoudi@northwestern.edu
;
'Stoddart, Fraser'
;
2145 Sheridan Rd, Evanston, IL 60208
;
.
;
stoddart@northwestern.edu
;




_publ_section_abstract
;
(type here to add)
;



_publ_contact_author_email
'yassine.beldjoudi@northwestern.edu'
#Added by publCIF



_audit_update_record
;
2019-07-19 # Formatted by publCIF

;
_publcif_datablock.id '{dc568474-b2ec-43f0-b635-f51e792d4c3b}'

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Chemical context
; 
;

;
 section 
;
Structural commentary
; 
;

;
 section 
;
Supramolecular features
; 
;

;
 section 
;
Database survey
; 
;

;
 section 
;
Synthesis and crystallization
; 
;

;
 section 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

# publcif _publ_body_element loop end
_audit_creation_date               2019-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann,
H. (2009). J. Appl. Cryst. 42, 339--341.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.

Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '1.5(C6 H4 S4), 7(C H Cl3), 1(C60 H42 N6 O12)'
_chemical_formula_sum              'C76 H55 Cl21 N6 O12 S6'
_chemical_formula_weight           2181.02
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        trigonal
_space_group_IT_number             150
_space_group_name_H-M_alt          'P 3 2 1'
_space_group_name_Hall             'P 3 2"'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'

_cell_length_a                     19.1592(4)
_cell_length_b                     19.1592(4)
_cell_length_c                     15.4941(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       4925.5(2)
_cell_formula_units_Z              2.00004
_cell_measurement_reflns_used      9797
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        24.12
_cell_measurement_theta_min        2.45
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.765
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.6700
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1048 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.8985.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              Green
_exptl_crystal_density_diffrn      1.471
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'needle'
_exptl_crystal_F_000               2204
_exptl_crystal_size_max            0.31
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.11
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0797
_diffrn_reflns_av_unetI/netI       0.0353
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         25
_diffrn_reflns_limit_h_min         -25
_diffrn_reflns_limit_k_max         25
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              134478
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.360
_diffrn_reflns_theta_min           1.314
_diffrn_ambient_temperature        100.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.840
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.998
_reflns_number_gt                  6653
_reflns_number_total               8219
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.38A (?, 2016)'
_computing_data_collection         'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           0.910
_refine_diff_density_min           -0.811
_refine_diff_density_rms           0.094
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.09(14)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.018
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       392
_refine_ls_number_reflns           8219
_refine_ls_number_restraints       61
_refine_ls_R_factor_all            0.0926
_refine_ls_R_factor_gt             0.0741
_refine_ls_restrained_S_all        1.038
_refine_ls_shift/su_max            0.004
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1183P)²+6.9084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1917
_refine_ls_wR_factor_ref           0.2084
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.91(14)
 0.09(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C26-Cl5
 1.76 with sigma of 0.02
 C26-Cl2A
 1.76 with sigma of 0.02
 C26-Cl4
 1.76 with sigma of 0.02
 C26-Cl0A
 1.76 with sigma of 0.02
 C26-Cl1A
 1.76 with sigma of 0.02
 C26-Cl3A
 1.76 with sigma of 0.02
 C24-Cl7
 1.76 with sigma of 0.02
4. Restrained angles
 H25-C25-Cl1
 fixed at 109.3 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.03
Uanis(Cl2A) \\sim Ueq, Uanis(Cl0A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq,
Uanis(Cl3A) \\sim Ueq, Uanis(Cl5) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.03
Uanis(Cl1A) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.03
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
6. Rigid body (RIGU) restrains
 C26, Cl2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, Cl4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, Cl7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: Cl4(0.5) Cl1A(0.5) Cl5(0.5) H26(0.5) H26A(0.5) Cl0A(0.5) Cl2A(0.5)
 Cl3A(0.5)
8.a Ternary CH refined with riding coordinates:
 C18(H18), C8(H8), C25(H25), C26(H26), C26(H26A), C24(H24)
8.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C9(H9A,H9B), C10(H10A,H10B)
8.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C6(H6), C16(H16), C7(H7), C23(H23), C22(H22)
;
_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
 S2 S 1.08012(15) 0.66339(11) 0.38677(12) 0.0547(5) Uani 1 1 d . . . . .
 S1 S 0.90324(15) 0.57606(11) 0.40470(13) 0.0597(6) Uani 1 1 d . . . . .
 Cl1 Cl 0.69983(14) 0.54330(15) 0.90430(15) 0.0671(6) Uani 1 1 d . . . . .
 Cl2 Cl 0.76764(17) 0.47873(15) 0.78350(15) 0.0707(6) Uani 1 1 d . . . . .
 Cl3 Cl 0.63170(18) 0.4955(2) 0.7339(2) 0.1172(15) Uani 1 1 d . . . . .
 O3 O 0.7979(2) 0.6904(2) 0.6598(2) 0.0248(7) Uani 1 1 d . . . . .
 O4 O 0.7807(2) 0.6951(2) 0.3667(2) 0.0267(8) Uani 1 1 d . . . . .
 O2 O 0.8900(3) 0.6879(3) -0.1593(2) 0.0312(9) Uani 1 1 d . . . . .
 Cl4 Cl 0.5789(3) 0.4778(3) 0.2611(3) 0.0710(13) Uani 0.5 1 d D U . A 1
 N2 N 0.7876(2) 0.7006(2) 0.5138(2) 0.0162(7) Uani 1 1 d . . . . .
 O1 O 0.9138(3) 0.6940(3) 0.1328(2) 0.0373(10) Uani 1 1 d . . . . .
 N1 N 0.9122(3) 0.6995(3) -0.0140(3) 0.0235(9) Uani 1 1 d . . . . .
 C12 C 0.8232(3) 0.7167(3) 0.4317(3) 0.0179(9) Uani 1 1 d . . . . .
 C14 C 0.9578(3) 0.7842(3) 0.5024(3) 0.0157(8) Uani 1 1 d . . . . .
 C11 C 0.8322(3) 0.7159(3) 0.5908(3) 0.0176(8) Uani 1 1 d . . . . .
 C15 C 0.9199(3) 0.7631(3) 0.5842(3) 0.0171(8) Uani 1 1 d . . . . .
 C13 C 0.9114(3) 0.7605(3) 0.4274(3) 0.0201(9) Uani 1 1 d . . . . .
 C19 C 0.6592(3) 0.5699(3) 0.4983(3) 0.0224(9) Uani 1 1 d . . . . .
 H19A H 0.685227 0.543925 0.529610 0.027 Uiso 1 1 calc R . . . .
 H19B H 0.665918 0.565200 0.435578 0.027 Uiso 1 1 calc R . . . .
 C2 C 0.8813(3) 0.7125(3) -0.0905(3) 0.0248(10) Uani 1 1 d . . . . .
 C18 C 0.6984(3) 0.6582(3) 0.5236(3) 0.0186(9) Uani 1 1 d . . . . .
 H18 H 0.687292 0.659495 0.586446 0.022 Uiso 1 1 calc R . . . .
 C4 C 0.8201(3) 0.7774(3) -0.0025(3) 0.0248(10) Uani 1 1 d . . . . .
 C3 C 0.8359(4) 0.7567(3) -0.0842(3) 0.0261(11) Uani 1 1 d . . . . .
 C20 C 0.5693(3) 0.5282(3) 0.5211(4) 0.0281(11) Uani 1 1 d . . . . .
 H20A H 0.542781 0.471274 0.501939 0.034 Uiso 1 1 calc R . . . .
 H20B H 0.563238 0.528567 0.584480 0.034 Uiso 1 1 calc R . . . .
 C1 C 0.8908(3) 0.7126(4) 0.0683(3) 0.0266(10) Uani 1 1 d . . . . .
 C5 C 0.8427(3) 0.7530(4) 0.0732(3) 0.0278(11) Uani 1 1 d . . . . .
 C8 C 0.9598(3) 0.6580(3) -0.0242(3) 0.0222(9) Uani 1 1 d . . . . .
 H8 H 0.972660 0.659842 -0.087010 0.027 Uiso 1 1 calc R . . . .
 C17 C 0.9671(3) 0.7842(4) 0.6580(3) 0.0316(12) Uani 1 1 d . . . . .
 H17 H 0.941989 0.768806 0.712962 0.038 Uiso 1 1 calc R . . . .
 C6 C 0.8174(4) 0.7667(4) 0.1520(3) 0.0362(13) Uani 1 1 d . U . . .
 H6 H 0.829251 0.747171 0.203069 0.043 Uiso 1 1 calc R . . . .
 C16 C 0.9493(3) 0.7767(4) 0.3474(3) 0.0313(12) Uani 1 1 d . . . . .
 H16 H 0.917831 0.760141 0.296175 0.038 Uiso 1 1 calc R . . . .
 C9 C 0.9123(4) 0.5692(3) 0.0013(4) 0.0321(11) Uani 1 1 d . . . . .
 H9A H 0.901461 0.564719 0.064084 0.038 Uiso 1 1 calc R . . . .
 H9B H 0.859811 0.542825 -0.029201 0.038 Uiso 1 1 calc R . . . .
 C7 C 0.7752(4) 0.8080(4) 0.1584(3) 0.0344(13) Uani 1 1 d . U . . .
 H7 H 0.759198 0.817147 0.213321 0.041 Uiso 1 1 calc R . . . .
 C10 C 0.9587(4) 0.5263(4) -0.0213(4) 0.0388(14) Uani 1 1 d . . . . .
 H10A H 0.965104 0.526337 -0.084740 0.047 Uiso 1 1 calc R . . . .
 H10B H 0.927793 0.469515 -0.001840 0.047 Uiso 1 1 calc R . . . .
 C21 C 0.9965(5) 0.6242(4) 0.4562(4) 0.0416(15) Uani 1 1 d . . . . .
 C25 C 0.7206(5) 0.5375(5) 0.7931(5) 0.0534(19) Uani 1 1 d . . . . .
 H25 H 0.758005 0.593033 0.771004 0.064 Uiso 1 1 calc R . . . .
 Cl1A Cl 0.6648(6) 0.5761(6) 0.1200(3) 0.198(7) Uani 0.5 1 d D U . A 1
 C23 C 0.9431(9) 0.6081(6) 0.3018(5) 0.089(4) Uani 1 1 d . . . . .
 H23 H 0.909215 0.598331 0.253165 0.107 Uiso 1 1 calc R . . . .
 Cl5 Cl 0.7342(8) 0.5055(11) 0.2500(13) 0.219(8) Uani 0.5 1 d D U . A 1
 C22 C 1.0236(9) 0.6472(6) 0.2938(5) 0.083(4) Uani 1 1 d . . . . .
 H22 H 1.048754 0.665460 0.239216 0.100 Uiso 1 1 calc R . . . .
 Cl7 Cl 0.7449(7) 0.4079(8) 0.5203(14) 0.485(15) Uani 1 1 d D U . . .
 C26 C 0.6727(9) 0.5484(8) 0.2251(7) 0.147(9) Uani 1 1 d D U . . .
 H26 H 0.691523 0.597253 0.262202 0.176 Uiso 0.5 1 calc R . . A 1
 H26A H 0.709626 0.588699 0.268398 0.176 Uiso 0.5 1 calc R . . A 2
 C24 C 0.666667 0.333333 0.454(4) 0.89(5) Uani 1 3 d DS TU P . .
 H24 H 0.666667 0.333333 0.389862 1.074 Uiso 1 3 calc RS T P . .
 Cl0A Cl 0.613(5) 0.582(6) 0.176(5) 0.86(7) Uani 0.5 1 d D U . A 2
 Cl2A Cl 0.619(7) 0.452(3) 0.273(6) 1.12(10) Uani 0.5 1 d D U . A 2
 Cl3A Cl 0.7268(12) 0.5244(16) 0.156(2) 0.313(13) Uani 0.5 1 d D U . A 2


_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
 S2 C21 1.757(8) . ?
 S2 C22 1.734(11) . ?
 S1 C21 1.742(8) . ?
 S1 C23 1.742(11) . ?
 Cl1 C25 1.785(8) . ?
 Cl2 C25 1.765(9) . ?
 Cl3 C25 1.737(8) . ?
 O3 C11 1.221(6) . ?
 O4 C12 1.228(6) . ?
 O2 C2 1.211(6) . ?
 Cl4 C26 1.715(14) . ?
 N2 C12 1.403(6) . ?
 N2 C11 1.411(5) . ?
 N2 C18 1.488(5) . ?
 O1 C1 1.217(6) . ?
 N1 C2 1.402(6) . ?
 N1 C1 1.399(6) . ?
 N1 C8 1.489(6) . ?
 C12 C13 1.466(6) . ?
 C14 C14 1.402(9) 6_766 ?
 C14 C15 1.414(6) . ?
 C14 C13 1.394(6) . ?
 C11 C15 1.462(6) . ?
 C15 C17 1.387(6) . ?
 C13 C16 1.391(7) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C18 1.519(7) . ?
 C19 C20 1.534(7) . ?
 C2 C3 1.490(7) . ?
 C18 C18 1.522(9) 4_556 ?
 C18 H18 1.0000 . ?
 C4 C4 1.419(11) 4 ?
 C4 C3 1.404(7) . ?
 C4 C5 1.409(7) . ?
 C3 C7 1.386(7) 4 ?
 C20 C20 1.513(11) 4_556 ?
 C20 H20A 0.9900 . ?
 C20 H20B 0.9900 . ?
 C1 C5 1.471(7) . ?
 C5 C6 1.385(7) . ?
 C8 C8 1.531(10) 6_765 ?
 C8 H8 1.0000 . ?
 C8 C9 1.526(7) . ?
 C17 H17 0.9500 . ?
 C17 C16 1.390(7) 6_766 ?
 C6 H6 0.9500 . ?
 C6 C7 1.390(8) . ?
 C16 H16 0.9500 . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 C10 1.523(9) . ?
 C7 H7 0.9500 . ?
 C10 C10 1.523(13) 6_765 ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C21 C21 1.361(12) 6_766 ?
 C25 H25 1.0000 . ?
 Cl1A C26 1.744(14) . ?
 C23 H23 0.9500 . ?
 C23 C22 1.341(19) . ?
 Cl5 C26 1.781(19) . ?
 C22 H22 0.9500 . ?
 Cl7 C24 1.79(3) . ?
 C26 H26 1.0000 . ?
 C26 H26A 1.0000 . ?
 C26 Cl0A 1.75(3) . ?
 C26 Cl2A 1.77(3) . ?
 C26 Cl3A 1.71(2) . ?
 C24 H24 1.0000 . ?

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
 C22 S2 C21 94.5(5) . . ?
 C21 S1 C23 94.6(5) . . ?
 C12 N2 C11 123.0(4) . . ?
 C12 N2 C18 120.8(4) . . ?
 C11 N2 C18 115.9(4) . . ?
 C2 N1 C8 115.5(4) . . ?
 C1 N1 C2 123.4(4) . . ?
 C1 N1 C8 120.4(4) . . ?
 O4 C12 N2 120.1(4) . . ?
 O4 C12 C13 122.4(4) . . ?
 N2 C12 C13 117.5(4) . . ?
 C14 C14 C15 119.5(5) 6_766 . ?
 C13 C14 C14 120.4(5) . 6_766 ?
 C13 C14 C15 120.1(4) . . ?
 O3 C11 N2 120.6(4) . . ?
 O3 C11 C15 122.1(4) . . ?
 N2 C11 C15 117.3(4) . . ?
 C14 C15 C11 120.5(4) . . ?
 C17 C15 C14 119.2(4) . . ?
 C17 C15 C11 120.2(4) . . ?
 C14 C13 C12 121.0(4) . . ?
 C16 C13 C12 119.4(4) . . ?
 C16 C13 C14 119.6(4) . . ?
 H19A C19 H19B 108.3 . . ?
 C18 C19 H19A 109.9 . . ?
 C18 C19 H19B 109.9 . . ?
 C18 C19 C20 108.8(4) . . ?
 C20 C19 H19A 109.9 . . ?
 C20 C19 H19B 109.9 . . ?
 O2 C2 N1 121.6(5) . . ?
 O2 C2 C3 120.8(5) . . ?
 N1 C2 C3 117.6(4) . . ?
 N2 C18 C19 112.0(4) . . ?
 N2 C18 C18 114.1(3) . 4_556 ?
 N2 C18 H18 106.7 . . ?
 C19 C18 C18 110.3(3) . 4_556 ?
 C19 C18 H18 106.7 . . ?
 C18 C18 H18 106.7 4_556 . ?
 C3 C4 C4 118.6(6) . 4 ?
 C3 C4 C5 120.8(5) . . ?
 C5 C4 C4 120.5(5) . 4 ?
 C4 C3 C2 119.2(4) . . ?
 C7 C3 C2 120.0(5) 4 . ?
 C7 C3 C4 120.7(5) 4 . ?
 C19 C20 H20A 109.3 . . ?
 C19 C20 H20B 109.3 . . ?
 C20 C20 C19 111.8(4) 4_556 . ?
 C20 C20 H20A 109.3 4_556 . ?
 C20 C20 H20B 109.3 4_556 . ?
 H20A C20 H20B 107.9 . . ?
 O1 C1 N1 121.0(5) . . ?
 O1 C1 C5 121.7(5) . . ?
 N1 C1 C5 117.3(4) . . ?
 C4 C5 C1 120.5(4) . . ?
 C6 C5 C4 118.4(5) . . ?
 C6 C5 C1 121.0(5) . . ?
 N1 C8 C8 114.2(3) . 6_765 ?
 N1 C8 H8 106.9 . . ?
 N1 C8 C9 112.6(4) . . ?
 C8 C8 H8 106.9 6_765 . ?
 C9 C8 C8 108.9(4) . 6_765 ?
 C9 C8 H8 106.9 . . ?
 C15 C17 H17 119.6 . . ?
 C15 C17 C16 120.9(5) . 6_766 ?
 C16 C17 H17 119.6 6_766 . ?
 C5 C6 H6 119.0 . . ?
 C5 C6 C7 121.9(5) . . ?
 C7 C6 H6 119.0 . . ?
 C13 C16 H16 119.8 . . ?
 C17 C16 C13 120.3(5) 6_766 . ?
 C17 C16 H16 119.8 6_766 . ?
 C8 C9 H9A 109.4 . . ?
 C8 C9 H9B 109.4 . . ?
 H9A C9 H9B 108.0 . . ?
 C10 C9 C8 111.0(5) . . ?
 C10 C9 H9A 109.4 . . ?
 C10 C9 H9B 109.4 . . ?
 C3 C7 C6 119.6(5) 4 . ?
 C3 C7 H7 120.2 4 . ?
 C6 C7 H7 120.2 . . ?
 C9 C10 C10 110.8(4) . 6_765 ?
 C9 C10 H10A 109.5 . . ?
 C9 C10 H10B 109.5 . . ?
 C10 C10 H10A 109.5 6_765 . ?
 C10 C10 H10B 109.5 6_765 . ?
 H10A C10 H10B 108.1 . . ?
 S1 C21 S2 114.9(3) . . ?
 C21 C21 S2 122.9(8) 6_766 . ?
 C21 C21 S1 122.2(9) 6_766 . ?
 Cl1 C25 H25 109.1 . . ?
 Cl2 C25 Cl1 108.8(4) . . ?
 Cl2 C25 H25 109.1 . . ?
 Cl3 C25 Cl1 109.9(5) . . ?
 Cl3 C25 Cl2 110.8(5) . . ?
 Cl3 C25 H25 109.1 . . ?
 S1 C23 H23 121.3 . . ?
 C22 C23 S1 117.4(7) . . ?
 C22 C23 H23 121.3 . . ?
 S2 C22 H22 121.2 . . ?
 C23 C22 S2 117.7(7) . . ?
 C23 C22 H22 121.2 . . ?
 Cl4 C26 Cl1A 109.1(8) . . ?
 Cl4 C26 Cl5 103.9(10) . . ?
 Cl4 C26 H26 107.3 . . ?
 Cl1A C26 Cl5 121.4(12) . . ?
 Cl1A C26 H26 107.3 . . ?
 Cl5 C26 H26 107.3 . . ?
 Cl0A C26 H26A 110.0 . . ?
 Cl0A C26 Cl2A 115(5) . . ?
 Cl2A C26 H26A 110.0 . . ?
 Cl3A C26 H26A 110.0 . . ?
 Cl3A C26 Cl0A 115(3) . . ?
 Cl3A C26 Cl2A 96(3) . . ?
 Cl7 C24 Cl7 91(2) 3_665 . ?
 Cl7 C24 Cl7 91(2) 3_665 2_655 ?
 Cl7 C24 Cl7 91(2) . 2_655 ?
 Cl7 C24 H24 124.9 3_665 . ?
 Cl7 C24 H24 124.9 2_655 . ?
 Cl7 C24 H24 124.9 . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 -0.713 374.2 91.6 ?
 2 0.333 0.667 0.968 106.6 25.1 ?
 3 0.667 0.333 0.032 106.6 24.9 ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.91(14)
 2 0.09(14)

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n

loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{dc568474-b2ec-43f0-b635-f51e792d4c3b}' y y y

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{dc568474-b2ec-43f0-b635-f51e792d4c3b}" "_publcif_info_datablock.publ_exptl"

loop_
_publcif_info_cif.paper_type
 EE



_publcif_funding_html
;
;
