# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_4DTP-IPN_20s178
_database_code_depnum_ccdc_archive 'CCDC 2095357'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;

_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
"2,4,5,6-tetrakis(4H-dithieno[3,2-b:2',3'-d]pyrrol-4-yl)isophthalonitrile,  acetonitrile tetrasolvate"
_chemical_formula_moiety         'C40 H16 N6 S8, 4(C2 H3 N)'
_chemical_formula_sum            'C48 H28 N10 S8'
_chemical_formula_weight         1001.28
_chemical_absolute_configuration unk
_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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6435(14)
_cell_length_b                   13.5768(15)
_cell_length_c                   16.7738(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.252(5)
_cell_angle_gamma                90
_cell_volume                     2314.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016) was used for absorption correction.
wR2(int) was 0.1663 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.8045.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -1.00 0.1160
0.00 1.00 0.00 0.1400
-1.00 -1.00 1.00 0.1280
0.00 0.00 1.00 0.0090
0.00 0.00 -1.00 0.0160
-1.00 0.00 -1.00 0.0430
1.00 0.00 -1.00 0.0690
1.00 -2.00 0.00 0.1370

_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.032
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 350 narrow-frame ω-scans (scan 
width 0.5°, 20s exposure), every run at a different φ angle.
One run of 358 φ-scans (scan width 1°, 1s exposure) was used for 
scaling overflowing intensities. Crystal to detector distance 3.47 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28550
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON III MM CPAD'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                6806
_reflns_number_total             8042
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.40A (Bruker AXS, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.40A (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         8042
_refine_ls_number_restraints     507
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.023
_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)+(0.0731P)²+8.9580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1813
_refine_special_details          
;Methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Other H atoms: 
 riding model.,Twin
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.820(4) ref 1 0 0 0 1 0 0 0 1
2 0.180(4) mt_II 1 0 0 0 1 0 -0.935 0 -1

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.820(4)
 0.180(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24),
 C25(H25), C26(H26), C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40)
4.b Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,
 H8SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.4674(3) 0.0153(2) 0.2413(2) 0.0315(8) Uani 1 1 d . . . . .
S2 S 0.7031(3) 0.1031(2) 0.09974(19) 0.0257(7) Uani 1 1 d . . . . .
S3 S 0.3595(4) 0.3236(3) -0.0009(2) 0.0384(9) Uani 1 1 d . . . . .
S4 S 0.6574(4) 0.5124(3) -0.0076(2) 0.0387(9) Uani 1 1 d . . . . .
S5 S 0.3857(3) 0.7403(2) 0.10076(19) 0.0248(7) Uani 1 1 d . . . . .
S6 S 0.7459(3) 0.8476(2) 0.2314(2) 0.0273(7) Uani 1 1 d . . . . .
S7 S 1.0244(3) 0.5304(2) 0.73667(19) 0.0280(7) Uani 1 1 d . . . . .
S8 S 0.7446(4) 0.3289(2) 0.7481(2) 0.0322(8) Uani 1 1 d . . . . .
N1 N 0.6738(9) 0.2473(7) 0.2870(6) 0.0184(16) Uani 1 1 d . . . . .
N2 N 0.6019(10) 0.4239(8) 0.1947(5) 0.0180(15) Uani 1 1 d . . . . .
N3 N 0.6148(9) 0.6037(7) 0.2830(6) 0.0174(16) Uani 1 1 d . . . . .
N4 N 0.6578(11) 0.6718(7) 0.4907(7) 0.024(2) Uani 1 1 d . . . . .
N5 N 0.7727(9) 0.4312(7) 0.5431(5) 0.0165(15) Uani 1 1 d . . . . .
N6 N 0.8329(11) 0.1897(7) 0.4969(7) 0.028(2) Uani 1 1 d . . . . .
C1 C 0.6806(10) 0.3399(8) 0.3270(7) 0.0157(17) Uani 1 1 d . . . . .
C2 C 0.6445(10) 0.4257(9) 0.2815(6) 0.0142(16) Uani 1 1 d . . . . .
C3 C 0.6501(10) 0.5144(8) 0.3244(7) 0.0133(16) Uani 1 1 d . . . . .
C4 C 0.6900(10) 0.5157(8) 0.4122(7) 0.0148(18) Uani 1 1 d . . . . .
C5 C 0.7307(10) 0.4304(8) 0.4567(6) 0.0111(15) Uani 1 1 d . . . . .
C6 C 0.7258(10) 0.3412(8) 0.4130(7) 0.0165(18) Uani 1 1 d . . . . .
C7 C 0.6734(11) 0.6030(8) 0.4553(7) 0.016(2) Uani 1 1 d . . . . .
C8 C 0.7844(11) 0.2558(8) 0.4599(7) 0.017(2) Uani 1 1 d . . . . .
C9 C 0.4380(14) 0.0734(9) 0.3259(8) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.378086 0.049045 0.353378 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5087(12) 0.1568(9) 0.3491(8) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.504353 0.198822 0.393459 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5906(11) 0.1720(8) 0.2968(7) 0.0170(18) Uani 1 1 d . . . . .
C12 C 0.5792(12) 0.1039(8) 0.2358(7) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.6560(11) 0.1364(8) 0.1860(7) 0.0188(19) Uani 1 1 d . . . . .
C14 C 0.7119(11) 0.2233(8) 0.2170(7) 0.0184(19) Uani 1 1 d . . . . .
C15 C 0.7969(11) 0.2643(8) 0.1754(7) 0.019(2) Uani 1 1 d . . . . .
H15 H 0.843799 0.324314 0.190758 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8027(12) 0.2064(9) 0.1105(7) 0.023(2) Uani 1 1 d . . . . .
H16 H 0.855213 0.220880 0.075060 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3197(13) 0.2783(10) 0.0844(8) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.247149 0.235512 0.079661 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4001(11) 0.3086(8) 0.1585(8) 0.023(2) Uani 1 1 d . . . . .
H18 H 0.392030 0.291536 0.211732 0.027 Uiso 1 1 calc R U . . .
C19 C 0.4978(12) 0.3695(8) 0.1441(7) 0.020(2) Uani 1 1 d . . . . .
C20 C 0.4903(12) 0.3864(9) 0.0629(7) 0.023(2) Uani 1 1 d . . . . .
C21 C 0.5901(12) 0.4527(9) 0.0598(8) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.6582(12) 0.4755(9) 0.1421(8) 0.0206(19) Uani 1 1 d . . . . .
C23 C 0.7650(12) 0.5388(9) 0.1494(8) 0.024(2) Uani 1 1 d . . . . .
H23 H 0.823122 0.560705 0.200938 0.028 Uiso 1 1 calc R U . . .
C24 C 0.7747(13) 0.5645(10) 0.0744(8) 0.031(3) Uani 1 1 d . . . . .
H24 H 0.840670 0.607814 0.067260 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3092(12) 0.6337(9) 0.1170(8) 0.025(2) Uani 1 1 d . . . . .
H25 H 0.222525 0.616362 0.084845 0.030 Uiso 1 1 calc R U . . .
C26 C 0.3835(11) 0.5766(8) 0.1797(7) 0.019(2) Uani 1 1 d . . . . .
H26 H 0.356361 0.516028 0.197571 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5060(11) 0.6208(8) 0.2138(7) 0.0150(19) Uani 1 1 d . . . . .
C28 C 0.5228(11) 0.7111(8) 0.1798(7) 0.017(2) Uani 1 1 d . . . . .
C29 C 0.6428(12) 0.7504(8) 0.2274(7) 0.020(2) Uani 1 1 d . . . . .
C30 C 0.6988(11) 0.6839(8) 0.2899(7) 0.018(2) Uani 1 1 d . . . . .
C31 C 0.8245(12) 0.7102(8) 0.3403(7) 0.021(2) Uani 1 1 d . . . . .
H31 H 0.876928 0.671934 0.385430 0.025 Uiso 1 1 calc R U . . .
C32 C 0.8605(13) 0.7980(8) 0.3155(8) 0.026(3) Uani 1 1 d . . . . .
H32 H 0.942032 0.829067 0.342491 0.031 Uiso 1 1 calc R U . . .
C33 C 1.0563(13) 0.5795(9) 0.6490(8) 0.027(3) Uani 1 1 d . . . . .
H33 H 1.128225 0.622215 0.651982 0.033 Uiso 1 1 calc R U . . .
C34 C 0.9697(12) 0.5515(8) 0.5769(8) 0.021(2) Uani 1 1 d . . . . .
H34 H 0.971677 0.572009 0.523106 0.026 Uiso 1 1 calc R U . . .
C35 C 0.8760(11) 0.4877(8) 0.5920(7) 0.019(2) Uani 1 1 d . . . . .
C36 C 0.8927(12) 0.4674(9) 0.6752(7) 0.021(2) Uani 1 1 d . . . . .
C37 C 0.8011(12) 0.3935(9) 0.6785(7) 0.0204(19) Uani 1 1 d . . . . .
C38 C 0.7281(12) 0.3736(8) 0.5994(7) 0.0187(19) Uani 1 1 d . . . . .
C39 C 0.6258(12) 0.3070(8) 0.5917(7) 0.022(2) Uani 1 1 d . . . . .
H39 H 0.566231 0.286091 0.540289 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6232(14) 0.2763(10) 0.6676(8) 0.030(3) Uani 1 1 d . . . . .
H40 H 0.560862 0.230411 0.675885 0.037 Uiso 1 1 calc R U . . .
N1S N 0.9870(14) 0.4680(12) 0.3713(10) 0.065(4) Uani 1 1 d . . . . .
C1S C 1.0488(15) 0.5227(13) 0.3449(10) 0.049(4) Uani 1 1 d . . . . .
C2S C 1.1246(17) 0.5917(13) 0.3087(13) 0.058(4) Uani 1 1 d . . . . .
H2SA H 1.218067 0.587606 0.340138 0.087 Uiso 1 1 calc R U . . .
H2SB H 1.093088 0.659034 0.311712 0.087 Uiso 1 1 calc R U . . .
H2SC H 1.112701 0.574180 0.250256 0.087 Uiso 1 1 calc R U . . .
N2S N 0.4038(14) 0.4421(13) 0.4237(11) 0.069(4) Uani 1 1 d . . . . .
C3S C 0.3563(16) 0.4377(13) 0.4742(12) 0.056(4) Uani 1 1 d . . . . .
C4S C 0.2926(17) 0.4303(14) 0.5423(10) 0.056(4) Uani 1 1 d . . . . .
H4SA H 0.286201 0.360910 0.556682 0.084 Uiso 1 1 calc R U . . .
H4SB H 0.204225 0.459064 0.523281 0.084 Uiso 1 1 calc R U . . .
H4SC H 0.345538 0.466089 0.591553 0.084 Uiso 1 1 calc R U . . .
N3S N 0.1043(18) 0.4048(16) 0.1823(12) 0.088(6) Uani 1 1 d . . . . .
C5S C 0.1291(17) 0.3440(15) 0.2371(14) 0.064(4) Uani 1 1 d . . . . .
C6S C 0.158(2) 0.2736(14) 0.3071(14) 0.074(5) Uani 1 1 d . . . . .
H6SA H 0.110757 0.293233 0.346524 0.111 Uiso 1 1 calc R U . . .
H6SB H 0.252905 0.273280 0.335569 0.111 Uiso 1 1 calc R U . . .
H6SC H 0.129947 0.207464 0.285732 0.111 Uiso 1 1 calc R U . . .
N4S N -0.0087(13) 0.2382(13) -0.0340(9) 0.059(4) Uani 1 1 d . . . . .
C7S C -0.0005(14) 0.3218(14) -0.0364(10) 0.051(4) Uani 1 1 d . . . . .
C8S C 0.010(2) 0.4278(16) -0.0348(12) 0.076(6) Uani 1 1 d . . . . .
H8SA H 0.025374 0.451338 0.022573 0.115 Uiso 1 1 calc R U . . .
H8SB H -0.072433 0.456234 -0.070492 0.115 Uiso 1 1 calc R U . . .
H8SC H 0.082870 0.447820 -0.055379 0.115 Uiso 1 1 calc R U . . .


_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 C9 1.733(14) . ?
S1 C12 1.714(12) . ?
S2 C13 1.726(12) . ?
S2 C16 1.735(13) . ?
S3 C17 1.723(15) . ?
S3 C20 1.710(12) . ?
S4 C21 1.712(13) . ?
S4 C24 1.712(15) . ?
S5 C25 1.721(13) . ?
S5 C28 1.701(12) . ?
S6 C29 1.705(12) . ?
S6 C32 1.706(12) . ?
S7 C33 1.737(14) . ?
S7 C36 1.704(12) . ?
S8 C37 1.707(13) . ?
S8 C40 1.723(14) . ?
N1 C1 1.416(14) . ?
N1 C11 1.393(15) . ?
N1 C14 1.391(15) . ?
N2 C2 1.391(13) . ?
N2 C19 1.391(15) . ?
N2 C22 1.393(16) . ?
N3 C3 1.393(14) . ?
N3 C27 1.394(14) . ?
N3 C30 1.392(14) . ?
N4 C7 1.145(15) . ?
N5 C5 1.384(12) . ?
N5 C35 1.391(14) . ?
N5 C38 1.413(15) . ?
N6 C8 1.126(15) . ?
C1 C2 1.383(16) . ?
C1 C6 1.379(16) . ?
C2 C3 1.396(16) . ?
C3 C4 1.407(16) . ?
C4 C5 1.376(15) . ?
C4 C7 1.426(15) . ?
C5 C6 1.409(15) . ?
C6 C8 1.435(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.351(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.423(17) . ?
C11 C12 1.357(16) . ?
C12 C13 1.401(17) . ?
C13 C14 1.354(16) . ?
C14 C15 1.410(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.359(17) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.347(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(17) . ?
C19 C20 1.361(17) . ?
C20 C21 1.405(16) . ?
C21 C22 1.391(17) . ?
C22 C23 1.401(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.339(18) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.356(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(16) . ?
C27 C28 1.387(15) . ?
C28 C29 1.396(16) . ?
C29 C30 1.378(16) . ?
C30 C31 1.400(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.355(16) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.341(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.400(17) . ?
C35 C36 1.381(16) . ?
C36 C37 1.410(16) . ?
C37 C38 1.351(16) . ?
C38 C39 1.392(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.347(17) . ?
C40 H40 0.9500 . ?
N1S C1S 1.16(2) . ?
C1S C2S 1.48(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.11(2) . ?
C3S C4S 1.50(3) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N3S C5S 1.21(3) . ?
C5S C6S 1.47(3) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N4S C7S 1.14(2) . ?
C7S C8S 1.44(3) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?

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
C12 S1 C9 91.2(6) . . ?
C13 S2 C16 91.2(6) . . ?
C20 S3 C17 90.8(6) . . ?
C21 S4 C24 90.8(6) . . ?
C28 S5 C25 91.0(6) . . ?
C29 S6 C32 91.2(6) . . ?
C36 S7 C33 90.7(6) . . ?
C37 S8 C40 90.6(6) . . ?
C11 N1 C1 122.7(9) . . ?
C14 N1 C1 128.4(10) . . ?
C14 N1 C11 106.4(9) . . ?
C2 N2 C19 126.9(10) . . ?
C2 N2 C22 125.9(10) . . ?
C19 N2 C22 107.2(8) . . ?
C3 N3 C27 126.4(9) . . ?
C30 N3 C3 124.6(9) . . ?
C30 N3 C27 107.1(9) . . ?
C5 N5 C35 125.1(10) . . ?
C5 N5 C38 128.9(10) . . ?
C35 N5 C38 105.9(8) . . ?
C2 C1 N1 121.3(10) . . ?
C6 C1 N1 117.3(10) . . ?
C6 C1 C2 121.4(10) . . ?
N2 C2 C3 120.4(10) . . ?
C1 C2 N2 121.0(11) . . ?
C1 C2 C3 118.6(9) . . ?
N3 C3 C2 122.0(10) . . ?
N3 C3 C4 117.7(10) . . ?
C2 C3 C4 120.3(10) . . ?
C3 C4 C7 119.7(10) . . ?
C5 C4 C3 120.4(10) . . ?
C5 C4 C7 119.4(10) . . ?
N5 C5 C6 120.1(10) . . ?
C4 C5 N5 120.9(10) . . ?
C4 C5 C6 118.9(9) . . ?
C1 C6 C5 120.1(10) . . ?
C1 C6 C8 121.6(10) . . ?
C5 C6 C8 117.8(10) . . ?
N4 C7 C4 178.2(12) . . ?
N6 C8 C6 178.5(13) . . ?
S1 C9 H9 123.3 . . ?
C10 C9 S1 113.4(10) . . ?
C10 C9 H9 123.3 . . ?
C9 C10 H10 125.2 . . ?
C9 C10 C11 109.6(11) . . ?
C11 C10 H10 125.2 . . ?
N1 C11 C10 134.9(11) . . ?
C12 C11 N1 109.2(10) . . ?
C12 C11 C10 115.5(11) . . ?
C11 C12 S1 110.3(9) . . ?
C11 C12 C13 107.3(10) . . ?
C13 C12 S1 142.1(10) . . ?
C12 C13 S2 141.5(9) . . ?
C14 C13 S2 110.3(9) . . ?
C14 C13 C12 108.2(11) . . ?
N1 C14 C15 135.7(11) . . ?
C13 C14 N1 108.9(10) . . ?
C13 C14 C15 115.4(11) . . ?
C14 C15 H15 124.6 . . ?
C16 C15 C14 110.8(10) . . ?
C16 C15 H15 124.6 . . ?
S2 C16 H16 123.8 . . ?
C15 C16 S2 112.3(9) . . ?
C15 C16 H16 123.8 . . ?
S3 C17 H17 122.8 . . ?
C18 C17 S3 114.3(10) . . ?
C18 C17 H17 122.8 . . ?
C17 C18 H18 125.6 . . ?
C17 C18 C19 108.7(12) . . ?
C19 C18 H18 125.6 . . ?
N2 C19 C18 134.8(11) . . ?
C20 C19 N2 108.7(11) . . ?
C20 C19 C18 116.4(11) . . ?
C19 C20 S3 109.8(10) . . ?
C19 C20 C21 108.9(11) . . ?
C21 C20 S3 141.3(11) . . ?
C20 C21 S4 142.8(11) . . ?
C22 C21 S4 110.7(10) . . ?
C22 C21 C20 106.5(12) . . ?
N2 C22 C23 138.1(11) . . ?
C21 C22 N2 108.7(10) . . ?
C21 C22 C23 113.1(11) . . ?
C22 C23 H23 124.3 . . ?
C24 C23 C22 111.4(12) . . ?
C24 C23 H23 124.3 . . ?
S4 C24 H24 123.0 . . ?
C23 C24 S4 113.9(11) . . ?
C23 C24 H24 123.0 . . ?
S5 C25 H25 123.0 . . ?
C26 C25 S5 114.1(9) . . ?
C26 C25 H25 123.0 . . ?
C25 C26 H26 125.3 . . ?
C25 C26 C27 109.4(11) . . ?
C27 C26 H26 125.3 . . ?
C26 C27 N3 135.7(10) . . ?
C28 C27 N3 108.2(9) . . ?
C28 C27 C26 115.4(10) . . ?
C27 C28 S5 110.0(9) . . ?
C27 C28 C29 108.0(10) . . ?
C29 C28 S5 141.7(9) . . ?
C28 C29 S6 141.9(9) . . ?
C30 C29 S6 110.4(9) . . ?
C30 C29 C28 107.6(10) . . ?
N3 C30 C31 136.4(10) . . ?
C29 C30 N3 109.0(10) . . ?
C29 C30 C31 114.4(10) . . ?
C30 C31 H31 124.9 . . ?
C32 C31 C30 110.2(11) . . ?
C32 C31 H31 124.9 . . ?
S6 C32 H32 123.1 . . ?
C31 C32 S6 113.8(10) . . ?
C31 C32 H32 123.1 . . ?
S7 C33 H33 123.2 . . ?
C34 C33 S7 113.6(10) . . ?
C34 C33 H33 123.2 . . ?
C33 C34 H34 124.8 . . ?
C33 C34 C35 110.3(11) . . ?
C35 C34 H34 124.8 . . ?
N5 C35 C34 135.7(11) . . ?
C36 C35 N5 109.1(10) . . ?
C36 C35 C34 115.0(11) . . ?
C35 C36 S7 110.3(9) . . ?
C35 C36 C37 107.4(11) . . ?
C37 C36 S7 141.9(11) . . ?
C36 C37 S8 141.3(11) . . ?
C38 C37 S8 110.6(9) . . ?
C38 C37 C36 107.9(11) . . ?
C37 C38 N5 109.6(10) . . ?
C37 C38 C39 115.3(11) . . ?
C39 C38 N5 135.0(11) . . ?
C38 C39 H39 124.8 . . ?
C40 C39 C38 110.3(11) . . ?
C40 C39 H39 124.8 . . ?
S8 C40 H40 123.5 . . ?
C39 C40 S8 113.1(10) . . ?
C39 C40 H40 123.5 . . ?
N1S C1S C2S 178.1(18) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 179(2) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C5S C6S 177(2) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N4S C7S C8S 177(2) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?

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
S1 C9 C10 C11 -1.1(14) . . . . ?
S1 C12 C13 S2 -8(3) . . . . ?
S1 C12 C13 C14 172.2(12) . . . . ?
S2 C13 C14 N1 -179.1(8) . . . . ?
S2 C13 C14 C15 -2.1(13) . . . . ?
S3 C17 C18 C19 -0.9(14) . . . . ?
S3 C20 C21 S4 -5(3) . . . . ?
S3 C20 C21 C22 176.6(12) . . . . ?
S4 C21 C22 N2 -178.8(8) . . . . ?
S4 C21 C22 C23 -1.4(13) . . . . ?
S5 C25 C26 C27 -1.0(13) . . . . ?
S5 C28 C29 S6 -12(3) . . . . ?
S5 C28 C29 C30 172.6(12) . . . . ?
S6 C29 C30 N3 -177.7(8) . . . . ?
S6 C29 C30 C31 -0.7(13) . . . . ?
S7 C33 C34 C35 -0.8(13) . . . . ?
S7 C36 C37 S8 13(2) . . . . ?
S7 C36 C37 C38 -173.9(12) . . . . ?
S8 C37 C38 N5 177.3(8) . . . . ?
S8 C37 C38 C39 0.0(13) . . . . ?
N1 C1 C2 N2 -0.9(16) . . . . ?
N1 C1 C2 C3 178.3(10) . . . . ?
N1 C1 C6 C5 -177.8(9) . . . . ?
N1 C1 C6 C8 10.3(16) . . . . ?
N1 C11 C12 S1 -175.3(7) . . . . ?
N1 C11 C12 C13 -0.2(13) . . . . ?
N1 C14 C15 C16 176.9(12) . . . . ?
N2 C2 C3 N3 -0.5(16) . . . . ?
N2 C2 C3 C4 178.4(10) . . . . ?
N2 C19 C20 S3 -177.9(8) . . . . ?
N2 C19 C20 C21 -0.2(13) . . . . ?
N2 C22 C23 C24 177.8(14) . . . . ?
N3 C3 C4 C5 -177.6(9) . . . . ?
N3 C3 C4 C7 10.0(15) . . . . ?
N3 C27 C28 S5 -174.6(7) . . . . ?
N3 C27 C28 C29 0.4(13) . . . . ?
N3 C30 C31 C32 177.0(13) . . . . ?
N5 C5 C6 C1 178.3(10) . . . . ?
N5 C5 C6 C8 -9.6(15) . . . . ?
N5 C35 C36 S7 176.7(8) . . . . ?
N5 C35 C36 C37 2.4(12) . . . . ?
N5 C38 C39 C40 -176.5(13) . . . . ?
C1 N1 C11 C10 -8.5(19) . . . . ?
C1 N1 C11 C12 164.1(10) . . . . ?
C1 N1 C14 C13 -163.0(11) . . . . ?
C1 N1 C14 C15 21(2) . . . . ?
C1 C2 C3 N3 -179.8(10) . . . . ?
C1 C2 C3 C4 -0.9(16) . . . . ?
C2 N2 C19 C18 5(2) . . . . ?
C2 N2 C19 C20 -178.5(11) . . . . ?
C2 N2 C22 C21 178.5(11) . . . . ?
C2 N2 C22 C23 2(2) . . . . ?
C2 C1 C6 C5 2.7(16) . . . . ?
C2 C1 C6 C8 -169.1(10) . . . . ?
C2 C3 C4 C5 3.5(16) . . . . ?
C2 C3 C4 C7 -169.0(10) . . . . ?
C3 N3 C27 C26 24(2) . . . . ?
C3 N3 C27 C28 -166.0(10) . . . . ?
C3 N3 C30 C29 166.4(10) . . . . ?
C3 N3 C30 C31 -10(2) . . . . ?
C3 C4 C5 N5 178.7(10) . . . . ?
C3 C4 C5 C6 -3.0(16) . . . . ?
C4 C5 C6 C1 -0.1(16) . . . . ?
C4 C5 C6 C8 172.1(10) . . . . ?
C5 N5 C35 C34 -4(2) . . . . ?
C5 N5 C35 C36 -178.1(10) . . . . ?
C5 N5 C38 C37 176.3(11) . . . . ?
C5 N5 C38 C39 -7(2) . . . . ?
C6 C1 C2 N2 178.5(11) . . . . ?
C6 C1 C2 C3 -2.2(16) . . . . ?
C7 C4 C5 N5 -8.8(16) . . . . ?
C7 C4 C5 C6 169.5(9) . . . . ?
C9 S1 C12 C11 0.4(10) . . . . ?
C9 S1 C12 C13 -171.9(15) . . . . ?
C9 C10 C11 N1 173.7(12) . . . . ?
C9 C10 C11 C12 1.4(15) . . . . ?
C10 C11 C12 S1 -1.1(13) . . . . ?
C10 C11 C12 C13 173.9(10) . . . . ?
C11 N1 C1 C2 -116.4(12) . . . . ?
C11 N1 C1 C6 64.2(14) . . . . ?
C11 N1 C14 C13 -0.8(12) . . . . ?
C11 N1 C14 C15 -177.0(13) . . . . ?
C11 C12 C13 S2 179.4(11) . . . . ?
C11 C12 C13 C14 -0.3(13) . . . . ?
C12 S1 C9 C10 0.4(11) . . . . ?
C12 C13 C14 N1 0.7(13) . . . . ?
C12 C13 C14 C15 177.7(10) . . . . ?
C13 S2 C16 C15 -1.6(9) . . . . ?
C13 C14 C15 C16 0.9(14) . . . . ?
C14 N1 C1 C2 43.2(16) . . . . ?
C14 N1 C1 C6 -136.3(12) . . . . ?
C14 N1 C11 C10 -171.9(12) . . . . ?
C14 N1 C11 C12 0.7(12) . . . . ?
C14 C15 C16 S2 0.7(13) . . . . ?
C16 S2 C13 C12 -177.6(15) . . . . ?
C16 S2 C13 C14 2.0(9) . . . . ?
C17 S3 C20 C19 0.5(10) . . . . ?
C17 S3 C20 C21 -176.1(14) . . . . ?
C17 C18 C19 N2 177.0(13) . . . . ?
C17 C18 C19 C20 1.3(15) . . . . ?
C18 C19 C20 S3 -1.1(14) . . . . ?
C18 C19 C20 C21 176.6(10) . . . . ?
C19 N2 C2 C1 56.5(17) . . . . ?
C19 N2 C2 C3 -122.7(13) . . . . ?
C19 N2 C22 C21 -0.4(13) . . . . ?
C19 N2 C22 C23 -176.9(13) . . . . ?
C19 C20 C21 S4 178.5(13) . . . . ?
C19 C20 C21 C22 -0.1(13) . . . . ?
C20 S3 C17 C18 0.2(11) . . . . ?
C20 C21 C22 N2 0.3(13) . . . . ?
C20 C21 C22 C23 177.7(10) . . . . ?
C21 S4 C24 C23 0.0(11) . . . . ?
C21 C22 C23 C24 1.4(15) . . . . ?
C22 N2 C2 C1 -122.2(13) . . . . ?
C22 N2 C2 C3 58.5(16) . . . . ?
C22 N2 C19 C18 -175.6(12) . . . . ?
C22 N2 C19 C20 0.4(13) . . . . ?
C22 C23 C24 S4 -0.8(14) . . . . ?
C24 S4 C21 C20 -177.8(15) . . . . ?
C24 S4 C21 C22 0.7(10) . . . . ?
C25 S5 C28 C27 1.4(9) . . . . ?
C25 S5 C28 C29 -170.9(15) . . . . ?
C25 C26 C27 N3 171.6(12) . . . . ?
C25 C26 C27 C28 2.1(15) . . . . ?
C26 C27 C28 S5 -2.3(13) . . . . ?
C26 C27 C28 C29 172.7(10) . . . . ?
C27 N3 C3 C2 43.0(16) . . . . ?
C27 N3 C3 C4 -135.9(11) . . . . ?
C27 N3 C30 C29 1.0(13) . . . . ?
C27 N3 C30 C31 -175.0(13) . . . . ?
C27 C28 C29 S6 175.5(12) . . . . ?
C27 C28 C29 C30 0.2(13) . . . . ?
C28 S5 C25 C26 -0.3(10) . . . . ?
C28 C29 C30 N3 -0.7(13) . . . . ?
C28 C29 C30 C31 176.2(10) . . . . ?
C29 S6 C32 C31 0.6(11) . . . . ?
C29 C30 C31 C32 1.1(15) . . . . ?
C30 N3 C3 C2 -119.6(12) . . . . ?
C30 N3 C3 C4 61.4(15) . . . . ?
C30 N3 C27 C26 -170.8(13) . . . . ?
C30 N3 C27 C28 -0.9(12) . . . . ?
C30 C31 C32 S6 -1.1(14) . . . . ?
C32 S6 C29 C28 -175.2(15) . . . . ?
C32 S6 C29 C30 0.1(10) . . . . ?
C33 S7 C36 C35 -1.6(9) . . . . ?
C33 S7 C36 C37 169.6(14) . . . . ?
C33 C34 C35 N5 -173.9(13) . . . . ?
C33 C34 C35 C36 -0.4(15) . . . . ?
C34 C35 C36 S7 1.5(13) . . . . ?
C34 C35 C36 C37 -172.8(9) . . . . ?
C35 N5 C5 C4 -58.0(15) . . . . ?
C35 N5 C5 C6 123.7(12) . . . . ?
C35 N5 C38 C37 -0.4(13) . . . . ?
C35 N5 C38 C39 176.1(12) . . . . ?
C35 C36 C37 S8 -175.8(12) . . . . ?
C35 C36 C37 C38 -2.6(12) . . . . ?
C36 S7 C33 C34 1.4(10) . . . . ?
C36 C37 C38 N5 1.8(13) . . . . ?
C36 C37 C38 C39 -175.4(9) . . . . ?
C37 S8 C40 C39 -0.2(11) . . . . ?
C37 C38 C39 C40 -0.2(15) . . . . ?
C38 N5 C5 C4 126.0(12) . . . . ?
C38 N5 C5 C6 -52.3(16) . . . . ?
C38 N5 C35 C34 172.5(12) . . . . ?
C38 N5 C35 C36 -1.3(13) . . . . ?
C38 C39 C40 S8 0.3(14) . . . . ?
C40 S8 C37 C36 173.2(13) . . . . ?
C40 S8 C37 C38 0.1(9) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
_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_4DTP-IPN_20s223
_database_code_depnum_ccdc_archive 'CCDC 2095358'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;

_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
"2,4,5,6-tetrakis(4H-dithieno[3,2-b:2',3'-d]pyrrol-4-yl)isophthalonitrile,  acetonitrile tetrasolvate"
_chemical_formula_moiety         'C40 H16 N6 S8, 4(C2 H3 N)'
_chemical_formula_sum            'C40 H16 N6 S8'
_chemical_formula_weight         837.07
_chemical_absolute_configuration ad
_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'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   32.319(4)
_cell_length_b                   10.7772(16)
_cell_length_c                   13.7517(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4789.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7014
_cell_measurement_temperature    220
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0929 after correction.
The Ratio of minimum to maximum transmission is 0.6475.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.0790
1.00 -1.00 0.00 0.0990
1.00 1.00 -1.00 0.0740
-1.00 -1.00 1.00 0.0660
-2.00 0.00 1.00 0.0670
2.00 0.00 -1.00 0.0830
0.00 0.00 -1.00 0.0070
0.00 0.00 1.00 0.0050

_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.014
_exptl_special_details           
; Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 3 runs of 350 and 1 run of 310 
narrow-frame ω-scans (scan width 0.5°, 10s exposure), every run at 
a different φ angle. One run of 358 φ-scans (scan width 1°, 1s 
exposure) were used for scaling overflowing intensities. 
Crystal to detector distance 3.49 cm. 
   A phase transition to monoclinic form occurs between 220 and 200K, 
giving rise to twinning. At 200 K, a=10.7914(15), b=13.755(2), 
c=16.983(2) Å, β=107.896(5)°, V=2398.9(9) Å³.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33408
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.397
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      220
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                3482
_reflns_number_total             4326
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 1046 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons et al., 2013). By classical fit to all intensities x = 0.16(26). 
 Hooft parameter y = 0.09(8).
;
_refine_ls_abs_structure_Flack   0.07(10)
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015a)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0886
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1021P)²+20.9996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2159
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C15(H15), C16(H16), C17(H17), C18(H18), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.38198(8) 0.1378(4) 0.91479(17) 0.0615(9) Uani 1 1 d . . . . .
S2 S 0.44914(6) -0.1571(3) 0.81809(18) 0.0501(8) Uani 1 1 d . . . . .
S3 S 0.50183(8) 0.1481(4) 0.5932(3) 0.0702(10) Uani 1 1 d . . . . .
S7 S 0.12933(7) 0.1430(4) 0.5991(2) 0.0601(9) Uani 1 1 d . . . . .
N1 N 0.35729(19) -0.0313(8) 0.6765(5) 0.0303(17) Uani 1 1 d . . . . .
N2 N 0.4021(3) 0.000000 0.500000 0.0205(19) Uani 1 2 d S T P . .
N4 N 0.2533(3) -0.0879(9) 0.7399(6) 0.043(2) Uani 1 1 d . . . . .
N5 N 0.2277(3) 0.000000 0.500000 0.037(3) Uani 1 2 d S T P . .
C1 C 0.3371(2) -0.0167(7) 0.5874(6) 0.0191(15) Uani 1 1 d . . . . .
C2 C 0.3598(3) 0.000000 0.500000 0.025(3) Uani 1 2 d S T P . .
C4 C 0.2945(2) -0.0161(8) 0.5854(6) 0.0258(18) Uani 1 1 d . . . . .
C5 C 0.2726(4) 0.000000 0.500000 0.037(3) Uani 1 2 d S T P . .
C7 C 0.2713(2) -0.0583(9) 0.6736(6) 0.0241(18) Uani 1 1 d . . . . .
C9 C 0.3397(3) 0.2108(14) 0.8623(9) 0.063(4) Uani 1 1 d . . . . .
H9 H 0.326151 0.279261 0.890134 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3282(2) 0.1574(11) 0.7751(6) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.306353 0.185659 0.735854 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3525(2) 0.0597(10) 0.7536(6) 0.0330(19) Uani 1 1 d . . . . .
C12 C 0.3843(2) 0.0305(11) 0.8206(5) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.4085(2) -0.0644(10) 0.7875(6) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.3923(2) -0.1011(10) 0.6980(6) 0.035(2) Uani 1 1 d . . . . .
C15 C 0.4114(3) -0.2055(11) 0.6571(7) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.403785 -0.241454 0.597473 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4417(3) -0.2471(11) 0.7141(7) 0.045(2) Uani 1 1 d . . . . .
H16 H 0.457522 -0.317955 0.699661 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4620(4) 0.2264(15) 0.6413(8) 0.068(4) Uani 1 1 d . . . . .
H17 H 0.465909 0.293758 0.683685 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4220(3) 0.1848(9) 0.6140(6) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.396672 0.219675 0.633295 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4275(2) 0.0824(8) 0.5533(7) 0.0283(19) Uani 1 1 d . . . . .
C20 C 0.4700(3) 0.0499(10) 0.5348(8) 0.042(2) Uani 1 1 d . . . . .
C33 C 0.1713(3) 0.2234(13) 0.6480(8) 0.058(3) Uani 1 1 d . . . . .
H33 H 0.169096 0.293009 0.688905 0.069 Uiso 1 1 calc R U . . .
C34 C 0.2079(3) 0.1718(11) 0.6191(7) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.233951 0.199374 0.640254 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2022(3) 0.0749(10) 0.5553(6) 0.035(2) Uani 1 1 d . . . . .
C36 C 0.1623(3) 0.0483(11) 0.5367(7) 0.043(2) 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 C9 1.733(12) . ?
S1 C12 1.738(10) . ?
S2 C13 1.703(9) . ?
S2 C16 1.745(11) . ?
S3 C17 1.675(16) . ?
S3 C20 1.680(10) . ?
S7 C33 1.746(13) . ?
S7 C36 1.708(10) . ?
N1 C1 1.397(10) . ?
N1 C11 1.453(12) . ?
N1 C14 1.390(11) . ?
N2 C2 1.367(14) . ?
N2 C19 1.414(10) 3_556 ?
N2 C19 1.414(10) . ?
N4 C7 1.128(11) . ?
N5 C5 1.450(15) . ?
N5 C35 1.383(11) . ?
N5 C35 1.383(11) 3_556 ?
C1 C2 1.420(9) . ?
C1 C4 1.376(10) . ?
C4 C5 1.382(10) . ?
C4 C7 1.497(11) . ?
C9 H9 0.9400 . ?
C9 C10 1.382(14) . ?
C10 H10 0.9400 . ?
C10 C11 1.345(13) . ?
C11 C12 1.417(11) . ?
C12 C13 1.366(14) . ?
C13 C14 1.394(11) . ?
C14 C15 1.401(15) . ?
C15 H15 0.9400 . ?
C15 C16 1.332(13) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.417(14) . ?
C18 H18 0.9400 . ?
C18 C19 1.395(13) . ?
C19 C20 1.441(12) . ?
C20 C20 1.44(2) 3_556 ?
C33 H33 0.9400 . ?
C33 C34 1.364(13) . ?
C34 H34 0.9400 . ?
C34 C35 1.376(15) . ?
C35 C36 1.343(12) . ?
C36 C36 1.45(2) 3_556 ?

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
C9 S1 C12 91.5(5) . . ?
C13 S2 C16 91.0(5) . . ?
C17 S3 C20 92.0(6) . . ?
C36 S7 C33 90.3(5) . . ?
C1 N1 C11 120.9(7) . . ?
C14 N1 C1 129.0(7) . . ?
C14 N1 C11 107.3(7) . . ?
C2 N2 C19 125.5(4) . 3_556 ?
C2 N2 C19 125.5(4) . . ?
C19 N2 C19 109.1(9) 3_556 . ?
C35 N5 C5 126.7(5) 3_556 . ?
C35 N5 C5 126.7(5) . . ?
C35 N5 C35 106.7(10) 3_556 . ?
N1 C1 C2 120.9(7) . . ?
C4 C1 N1 119.1(7) . . ?
C4 C1 C2 119.9(7) . . ?
N2 C2 C1 121.1(5) . 3_556 ?
N2 C2 C1 121.1(5) . . ?
C1 C2 C1 117.7(10) 3_556 . ?
C1 C4 C5 122.0(8) . . ?
C1 C4 C7 118.8(7) . . ?
C5 C4 C7 118.1(7) . . ?
C4 C5 N5 120.8(5) . . ?
C4 C5 N5 120.8(5) 3_556 . ?
C4 C5 C4 118.4(11) 3_556 . ?
N4 C7 C4 178.6(10) . . ?
S1 C9 H9 123.7 . . ?
C10 C9 S1 112.6(9) . . ?
C10 C9 H9 123.7 . . ?
C9 C10 H10 124.4 . . ?
C11 C10 C9 111.1(9) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 N1 138.7(8) . . ?
C10 C11 C12 117.0(8) . . ?
C12 C11 N1 104.3(8) . . ?
C11 C12 S1 107.8(7) . . ?
C13 C12 S1 140.5(6) . . ?
C13 C12 C11 111.4(8) . . ?
C12 C13 S2 143.0(7) . . ?
C12 C13 C14 106.9(7) . . ?
C14 C13 S2 110.0(7) . . ?
N1 C14 C13 110.0(8) . . ?
N1 C14 C15 135.0(8) . . ?
C13 C14 C15 114.6(8) . . ?
C14 C15 H15 124.5 . . ?
C16 C15 C14 111.0(10) . . ?
C16 C15 H15 124.5 . . ?
S2 C16 H16 123.3 . . ?
C15 C16 S2 113.3(9) . . ?
C15 C16 H16 123.3 . . ?
S3 C17 H17 122.0 . . ?
C18 C17 S3 115.9(10) . . ?
C18 C17 H17 122.0 . . ?
C17 C18 H18 126.5 . . ?
C19 C18 C17 107.1(10) . . ?
C19 C18 H18 126.5 . . ?
N2 C19 C20 108.0(8) . . ?
C18 C19 N2 137.2(8) . . ?
C18 C19 C20 114.7(8) . . ?
C19 C20 S3 110.3(8) . . ?
C20 C20 S3 142.0(4) 3_556 . ?
C20 C20 C19 107.4(5) 3_556 . ?
S7 C33 H33 124.5 . . ?
C34 C33 S7 111.0(9) . . ?
C34 C33 H33 124.5 . . ?
C33 C34 H34 123.9 . . ?
C33 C34 C35 112.3(9) . . ?
C35 C34 H34 123.9 . . ?
C34 C35 N5 135.5(9) . . ?
C36 C35 N5 110.0(9) . . ?
C36 C35 C34 114.4(9) . . ?
C35 C36 S7 112.0(8) . . ?
C35 C36 C36 106.6(6) . 3_556 ?
C36 C36 S7 141.2(4) 3_556 . ?

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
S1 C9 C10 C11 1.2(13) . . . . ?
S1 C12 C13 S2 11(2) . . . . ?
S1 C12 C13 C14 -173.9(10) . . . . ?
S2 C13 C14 N1 175.6(6) . . . . ?
S2 C13 C14 C15 2.4(10) . . . . ?
S3 C17 C18 C19 1.6(12) . . . . ?
S7 C33 C34 C35 3.2(13) . . . . ?
N1 C1 C2 N2 1.3(8) . . . . ?
N1 C1 C2 C1 -178.7(8) . . . 3_556 ?
N1 C1 C4 C5 178.9(7) . . . . ?
N1 C1 C4 C7 -13.2(12) . . . . ?
N1 C11 C12 S1 178.4(6) . . . . ?
N1 C11 C12 C13 3.2(10) . . . . ?
N1 C14 C15 C16 -171.3(10) . . . . ?
N2 C19 C20 S3 178.0(5) . . . . ?
N2 C19 C20 C20 2.9(13) . . . 3_556 ?
N5 C35 C36 S7 -177.3(5) . . . . ?
N5 C35 C36 C36 -1.2(13) . . . 3_556 ?
C1 N1 C11 C10 11.9(16) . . . . ?
C1 N1 C11 C12 -166.5(7) . . . . ?
C1 N1 C14 C13 164.1(8) . . . . ?
C1 N1 C14 C15 -24.7(17) . . . . ?
C1 C4 C5 N5 179.9(6) . . . . ?
C1 C4 C5 C4 -0.1(6) . . . 3_556 ?
C2 N2 C19 C18 -3.5(13) . . . . ?
C2 N2 C19 C20 178.9(5) . . . . ?
C2 C1 C4 C5 0.2(12) . . . . ?
C2 C1 C4 C7 168.2(6) . . . . ?
C4 C1 C2 N2 179.9(6) . . . . ?
C4 C1 C2 C1 -0.1(6) . . . 3_556 ?
C5 N5 C35 C34 4.7(13) . . . . ?
C5 N5 C35 C36 -179.5(5) . . . . ?
C7 C4 C5 N5 11.9(9) . . . . ?
C7 C4 C5 C4 -168.1(9) . . . 3_556 ?
C9 S1 C12 C11 0.9(8) . . . . ?
C9 S1 C12 C13 173.8(13) . . . . ?
C9 C10 C11 N1 -178.7(11) . . . . ?
C9 C10 C11 C12 -0.5(13) . . . . ?
C10 C11 C12 S1 -0.4(11) . . . . ?
C10 C11 C12 C13 -175.6(9) . . . . ?
C11 N1 C1 C2 116.1(8) . . . . ?
C11 N1 C1 C4 -62.5(11) . . . . ?
C11 N1 C14 C13 3.5(10) . . . . ?
C11 N1 C14 C15 174.8(11) . . . . ?
C11 C12 C13 S2 -176.7(10) . . . . ?
C11 C12 C13 C14 -1.2(11) . . . . ?
C12 S1 C9 C10 -1.3(10) . . . . ?
C12 C13 C14 N1 -1.5(11) . . . . ?
C12 C13 C14 C15 -174.7(9) . . . . ?
C13 S2 C16 C15 2.8(8) . . . . ?
C13 C14 C15 C16 -0.3(12) . . . . ?
C14 N1 C1 C2 -42.1(12) . . . . ?
C14 N1 C1 C4 139.2(9) . . . . ?
C14 N1 C11 C10 174.3(11) . . . . ?
C14 N1 C11 C12 -4.0(9) . . . . ?
C14 C15 C16 S2 -1.9(11) . . . . ?
C16 S2 C13 C12 172.6(13) . . . . ?
C16 S2 C13 C14 -2.9(7) . . . . ?
C17 S3 C20 C19 0.9(9) . . . . ?
C17 S3 C20 C20 173.4(18) . . . 3_556 ?
C17 C18 C19 N2 -178.3(10) . . . . ?
C17 C18 C19 C20 -0.8(12) . . . . ?
C18 C19 C20 S3 -0.2(11) . . . . ?
C18 C19 C20 C20 -175.4(10) . . . 3_556 ?
C19 N2 C2 C1 -59.0(6) 3_556 . . 3_556 ?
C19 N2 C2 C1 121.0(6) 3_556 . . . ?
C19 N2 C2 C1 -59.0(6) . . . . ?
C19 N2 C2 C1 121.0(6) . . . 3_556 ?
C19 N2 C19 C18 176.5(13) 3_556 . . . ?
C19 N2 C19 C20 -1.1(5) 3_556 . . . ?
C20 S3 C17 C18 -1.5(10) . . . . ?
C33 S7 C36 C35 1.9(9) . . . . ?
C33 S7 C36 C36 -172.1(17) . . . 3_556 ?
C33 C34 C35 N5 173.9(10) . . . . ?
C33 C34 C35 C36 -1.8(14) . . . . ?
C34 C35 C36 S7 -0.5(12) . . . . ?
C34 C35 C36 C36 175.6(10) . . . 3_556 ?
C35 N5 C5 C4 55.1(6) . . . . ?
C35 N5 C5 C4 -124.9(6) 3_556 . . . ?
C35 N5 C5 C4 55.1(6) 3_556 . . 3_556 ?
C35 N5 C5 C4 -124.9(6) . . . 3_556 ?
C35 N5 C35 C34 -175.3(13) 3_556 . . . ?
C35 N5 C35 C36 0.5(5) 3_556 . . . ?
C36 S7 C33 C34 -2.9(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated using the OLEX2 SMTBX 
program based on the algorithm of Rees et al. (2005) 
and 447 electrons were found in a volume of 1701 Å³ 
per unit cell (35.6% of the crystal space). However, 
the formula is calculated assuming 4 acetonitrile 
molecules per asymmetric (=formula) unit, which account 
for 176 electrons per unit cell), in accordance with the 
120 K study where these molecules were revealed and 
refined at atomic resolution.
;
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 -0.518 850.5 223.6 '8 molecules of MeCN'
2 0.500 0.500 -0.375 850.5 223.6 '8 molecules of MeCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Luminescent
