# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_m_1974_1975_1976_more
_database_code_depnum_ccdc_archive 'CCDC 2494920'
loop_
_audit_author_name
_audit_author_address
'Yann Lie'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2025-10-13 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_m_1974_1975_1976_more 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.850 Why?
RESPONSE: The measured completeness (0.850) is lower than typical X-ray datasets because these data were collected by electron diffraction (ED) from flat crystals. The sample geometry limited measurable reflections at high \q, so even after merging five independent datasets full coverage could not be achieved.
;
_vrf_PLAT082_m_1974_1975_1976_more 
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: The R1 value of 0.17 is considered acceptable given that these data were collected by electron diffraction (ED). Higher R1 values are common for ED datasets because dynamical scattering and limited angular coverage increase intensity uncertainties.
;
_vrf_PLAT084_m_1974_1975_1976_more 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: The wR2 value of 0.44 is considered acceptable given the electron diffraction (ED) data quality. Higher residuals are typical for ED datasets due to dynamical scattering and limited angular coverage, which increase intensity uncertainties.
;
_vrf_PLAT911_m_1974_1975_1976_more 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        621 Report
RESPONSE: The flatness of the molecule and the diffraction method employed here could not allow a higher completeness, even after merging 5 datasets. During merging, reflections with clear scaling artefacts (e.g., abrupt scaling-factor drops to zero) were excluded to ensure data consistency.
;
# Added during the CSD deposition process: Monday 13 October 2025 10:49 AM
# end Validation Reply Form

_audit_creation_date             2025-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
yl@chem.ku.dk
_chemical_name_common            ?
_chemical_name_systematic        'diazadioxa[8]circulene SbCl6'
_chemical_formula_moiety         'Cl6 Sb, C46 H54 N2 O2'
_chemical_formula_sum            'C46 H54 Cl6 N2 O2 Sb'
_chemical_formula_weight         1001.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C43H43NO3SbCl6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_diffrn_oxdiff_scatteringfactors_ed 'Peng, L.M. (1999) Micron 30, 625-648'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2398(6)
_cell_length_b                   9.9107(10)
_cell_length_c                   15.8890(7)
_cell_angle_alpha                78.883(6)
_cell_angle_beta                 76.898(5)
_cell_angle_gamma                65.511(8)
_cell_volume                     1142.89(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    173
_cell_measurement_reflns_used    8260
_cell_measurement_theta_max      0.9020
_cell_measurement_theta_min      0.0460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             192
_exptl_crystal_preparation       'oxidation with magic blue'
_exptl_crystal_recrystallization_method 'evporation from CH2Cl2/n-heptane'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.850
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25568
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.903
_diffrn_reflns_theta_min         0.047
_diffrn_ambient_environment      vacuum
_diffrn_ambient_temperature      173(5)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku HyPix-ED'
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  50.00   0.15    0.60    --    0.00   0.00   0.00  600
  2  ω    -55.00  56.00   0.15    0.60    --    0.00   0.00   0.00  740
  3  ω    -42.00  58.95   0.15    0.60    --    0.00   0.00   0.00  673
  4  ω    -61.65  52.05   0.15    0.60    --    0.00   0.00   0.00  758
  5  ω    -60.80  61.00   0.15    0.60    --    0.00   0.00   0.00  812
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-ED'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_orient_matrix_type       
;
CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0033934000
_diffrn_orient_matrix_UB_12      -0.0010878000
_diffrn_orient_matrix_UB_13      -0.0002674000
_diffrn_orient_matrix_UB_21      0.0000017000
_diffrn_orient_matrix_UB_22      0.0025805000
_diffrn_orient_matrix_UB_23      -0.0003111000
_diffrn_orient_matrix_UB_31      -0.0000014000
_diffrn_orient_matrix_UB_32      0.0000014000
_diffrn_orient_matrix_UB_33      0.0015797000
_diffrn_oxdiff_digest_creation   'CAP 1.171.44.122a, AC 1.5-ac7-018'
_diffrn_oxdiff_digest_hkl        43bf84143c4a719aff6e575788a07153d6920b
_diffrn_oxdiff_digest_hkl_ed     53151cd1073c192e99040e8fa8ca064cbf874c
_diffrn_oxdiff_digest_od_ed      ?
_diffrn_oxdiff_measurement_exp_name m_1974_1975_1976_more.par
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'electron gun'
_diffrn_source_type              'JEOL JSM-2300ED, LaB6'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3309
_reflns_number_total             4004
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_data_collection       
;
CrysAlisPro system (CCD 44.122a 64-bit (release 14-09-2025))
;
_computing_data_reduction        'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       1700(20)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.1653
_refine_ls_restrained_S_all      1.117
_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)+(0.2103P)²+0.6700P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4231
_refine_ls_wR_factor_ref         0.4370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C6 \\sim C7 \\sim C5 \\sim C2 \\sim O1: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
C13 \\sim C10 \\sim C11 \\sim C12: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
3. Rigid body (RIGU) restrains
 C19, C23, C22
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1, C6, C7, O1, C2, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C12, C10, C11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C3(H3)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C)
;
_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
Sb1 Sb -0.500000 1.000000 1.000000 0.0351(8) Uani 1 2 d S . P . .
Cl2 Cl -0.5827(7) 1.2269(6) 0.9064(4) 0.0574(17) Uani 1 1 d . . . . .
Cl1 Cl -0.1992(7) 0.9158(8) 0.9210(4) 0.0646(19) Uani 1 1 d . . . . .
Cl3 Cl -0.5894(8) 0.8904(7) 0.9104(3) 0.0580(17) Uani 1 1 d . . . . .
C10 C 0.3419(12) 0.9171(12) 0.3833(6) 0.033(2) Uani 1 1 d . U . . .
N1 N -0.0168(10) 0.3259(9) 0.7400(4) 0.0263(19) Uani 1 1 d . . . . .
C16 C 0.5044(13) 0.6234(14) 0.6859(8) 0.052(3) Uani 1 1 d . . . . .
H16A H 0.569271 0.503583 0.690162 0.078 Uiso 1 1 calc R U . . .
H16B H 0.574614 0.665789 0.716735 0.078 Uiso 1 1 calc R U . . .
H16C H 0.507563 0.669092 0.618604 0.078 Uiso 1 1 calc R U . . .
O1 O 0.2524(9) 0.7270(9) 0.5433(4) 0.0319(19) Uani 1 1 d . U . . .
C9 C 0.2397(10) 0.8176(10) 0.3877(5) 0.025(2) Uani 1 1 d . . . . .
C22 C -0.0146(13) 0.2514(14) 0.8281(5) 0.043(3) Uani 1 1 d . . . . .
H22A H 0.102802 0.247470 0.850859 0.052 Uiso 1 1 calc R U . . .
H22B H 0.002517 0.136540 0.826751 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2128(11) 0.5973(11) 0.6920(5) 0.027(2) Uani 1 1 d . U . . .
C20 C -0.0871(11) 0.2959(11) 0.6769(5) 0.027(2) Uani 1 1 d . . . . .
C18 C 0.2047(13) 0.8426(12) 0.7219(6) 0.036(3) Uani 1 1 d . . . . .
H18A H 0.268457 0.891426 0.752368 0.053 Uiso 1 1 calc R U . . .
H18B H 0.065381 0.872723 0.752227 0.053 Uiso 1 1 calc R U . . .
H18C H 0.211446 0.883310 0.653802 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3045(12) 0.6694(12) 0.7326(6) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.2078(11) 0.7277(11) 0.4657(5) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.2334(15) 1.0358(14) 0.4496(7) 0.047(2) Uani 1 1 d . U . . .
H11A H 0.101045 1.102380 0.433027 0.070 Uiso 1 1 calc R U . . .
H11B H 0.304508 1.106905 0.446820 0.070 Uiso 1 1 calc R U . . .
H11C H 0.220197 0.979573 0.514361 0.070 Uiso 1 1 calc R U . . .
C1 C 0.1911(11) 0.6294(11) 0.6044(5) 0.028(2) Uani 1 1 d . U . . .
C14 C 0.0531(11) 0.6195(11) 0.4037(5) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.5287(13) 0.8274(15) 0.4049(9) 0.055(3) Uani 1 1 d . U . . .
H13A H 0.518841 0.774617 0.470734 0.083 Uiso 1 1 calc R U . . .
H13B H 0.599433 0.899998 0.398399 0.083 Uiso 1 1 calc R U . . .
H13C H 0.601509 0.743300 0.361037 0.083 Uiso 1 1 calc R U . . .
C5 C 0.0397(11) 0.4641(12) 0.6128(5) 0.033(2) Uani 1 1 d . U . . .
C21 C -0.1790(12) 0.1985(11) 0.6850(5) 0.032(2) Uani 1 1 d . . . . .
H21 H -0.202623 0.136308 0.747255 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1431(12) 0.4938(12) 0.7412(5) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.154876 0.462745 0.809380 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0556(12) 0.4282(11) 0.7013(5) 0.031(2) Uani 1 1 d . . . . .
C19 C -0.204(2) 0.480(2) 0.9110(9) 0.092(4) Uani 1 1 d . . . . .
H19A H -0.217217 0.554942 0.851775 0.138 Uiso 1 1 calc R U . . .
H19B H -0.088999 0.470424 0.936213 0.138 Uiso 1 1 calc R U . . .
H19C H -0.324742 0.522271 0.958126 0.138 Uiso 1 1 calc R U . . .
C7 C 0.1175(11) 0.6276(11) 0.4744(5) 0.029(2) Uani 1 1 d . U . . .
C6 C 0.1090(11) 0.5653(11) 0.5622(5) 0.027(2) Uani 1 1 d . U . . .
C23 C -0.1788(16) 0.3220(18) 0.8917(7) 0.061(3) Uani 1 1 d . . . . .
H23A H -0.171901 0.248425 0.952611 0.073 Uiso 1 1 calc R U . . .
H23B H -0.297358 0.332881 0.866983 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3041(15) 0.6184(13) 0.8299(6) 0.050(3) Uani 1 1 d . . . . .
H17A H 0.380092 0.499895 0.839385 0.075 Uiso 1 1 calc R U . . .
H17B H 0.166974 0.644116 0.862829 0.075 Uiso 1 1 calc R U . . .
H17C H 0.364864 0.675503 0.855880 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3541(15) 1.0102(13) 0.2942(6) 0.047(3) Uani 1 1 d . U . . .
H12A H 0.426085 0.936628 0.244461 0.071 Uiso 1 1 calc R U . . .
H12B H 0.424939 1.079869 0.295236 0.071 Uiso 1 1 calc R U . . .
H12C H 0.219943 1.079117 0.280760 0.071 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
Sb1 Cl2 2.374(4) 2_477 ?
Sb1 Cl2 2.374(4) . ?
Sb1 Cl1 2.386(6) . ?
Sb1 Cl1 2.386(6) 2_477 ?
Sb1 Cl3 2.343(5) 2_477 ?
Sb1 Cl3 2.343(5) . ?
C10 C9 1.524(11) . ?
C10 C11 1.572(16) . ?
C10 C13 1.505(13) . ?
C10 C12 1.540(11) . ?
N1 C22 1.451(10) . ?
N1 C20 1.396(11) . ?
N1 C4 1.363(11) . ?
C16 H16A 1.0770 . ?
C16 H16B 1.0770 . ?
C16 H16C 1.0770 . ?
C16 C15 1.557(14) . ?
O1 C8 1.362(11) . ?
O1 C1 1.397(10) . ?
C9 C8 1.422(10) . ?
C9 C21 1.417(12) 2_566 ?
C22 H22A 1.0910 . ?
C22 H22B 1.0910 . ?
C22 C23 1.487(17) . ?
C2 C15 1.531(13) . ?
C2 C1 1.402(11) . ?
C2 C3 1.403(11) . ?
C20 C14 1.429(10) 2_566 ?
C20 C21 1.427(12) . ?
C18 H18A 1.0770 . ?
C18 H18B 1.0770 . ?
C18 H18C 1.0770 . ?
C18 C15 1.560(14) . ?
C15 C17 1.531(12) . ?
C8 C7 1.439(12) . ?
C11 H11A 1.0770 . ?
C11 H11B 1.0770 . ?
C11 H11C 1.0770 . ?
C1 C6 1.427(11) . ?
C14 C5 1.428(12) 2_566 ?
C14 C7 1.375(11) . ?
C13 H13A 1.0770 . ?
C13 H13B 1.0770 . ?
C13 H13C 1.0770 . ?
C5 C4 1.405(11) . ?
C5 C6 1.391(11) . ?
C21 H21 1.0830 . ?
C3 H3 1.0830 . ?
C3 C4 1.448(12) . ?
C19 H19A 1.0770 . ?
C19 H19B 1.0770 . ?
C19 H19C 1.0770 . ?
C19 C23 1.57(2) . ?
C7 C6 1.411(10) . ?
C23 H23A 1.0910 . ?
C23 H23B 1.0910 . ?
C17 H17A 1.0770 . ?
C17 H17B 1.0770 . ?
C17 H17C 1.0770 . ?
C12 H12A 1.0770 . ?
C12 H12B 1.0770 . ?
C12 H12C 1.0770 . ?

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
Cl2 Sb1 Cl2 180.0(2) 2_477 . ?
Cl2 Sb1 Cl1 89.0(2) . 2_477 ?
Cl2 Sb1 Cl1 91.0(2) . . ?
Cl2 Sb1 Cl1 91.0(2) 2_477 2_477 ?
Cl2 Sb1 Cl1 89.0(2) 2_477 . ?
Cl1 Sb1 Cl1 180.0 2_477 . ?
Cl3 Sb1 Cl2 90.42(19) . . ?
Cl3 Sb1 Cl2 89.58(19) . 2_477 ?
Cl3 Sb1 Cl2 89.58(19) 2_477 . ?
Cl3 Sb1 Cl2 90.42(19) 2_477 2_477 ?
Cl3 Sb1 Cl1 89.1(2) . 2_477 ?
Cl3 Sb1 Cl1 89.1(2) 2_477 . ?
Cl3 Sb1 Cl1 90.9(2) 2_477 2_477 ?
Cl3 Sb1 Cl1 90.9(2) . . ?
Cl3 Sb1 Cl3 180.0 . 2_477 ?
C9 C10 C11 109.0(7) . . ?
C9 C10 C12 112.6(7) . . ?
C13 C10 C9 111.3(8) . . ?
C13 C10 C11 109.4(9) . . ?
C13 C10 C12 109.7(8) . . ?
C12 C10 C11 104.6(8) . . ?
C20 N1 C22 124.3(7) . . ?
C4 N1 C22 128.3(7) . . ?
C4 N1 C20 107.2(6) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C8 O1 C1 107.7(6) . . ?
C8 C9 C10 121.0(7) . . ?
C21 C9 C10 123.4(6) 2_566 . ?
C21 C9 C8 115.5(7) 2_566 . ?
N1 C22 H22A 108.5 . . ?
N1 C22 H22B 108.5 . . ?
N1 C22 C23 115.0(9) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C1 C2 C15 123.2(7) . . ?
C1 C2 C3 115.3(7) . . ?
C3 C2 C15 121.6(7) . . ?
N1 C20 C14 109.1(7) . 2_566 ?
N1 C20 C21 129.1(7) . . ?
C21 C20 C14 121.8(7) . 2_566 ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
C16 C15 C18 110.2(7) . . ?
C2 C15 C16 108.1(9) . . ?
C2 C15 C18 110.4(7) . . ?
C2 C15 C17 112.3(7) . . ?
C17 C15 C16 108.4(7) . . ?
C17 C15 C18 107.4(9) . . ?
O1 C8 C9 125.3(7) . . ?
O1 C8 C7 110.3(6) . . ?
C9 C8 C7 124.4(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C1 C2 125.0(7) . . ?
O1 C1 C6 108.9(7) . . ?
C2 C1 C6 126.1(7) . . ?
C5 C14 C20 106.1(7) 2_566 2_566 ?
C7 C14 C20 118.9(7) . 2_566 ?
C7 C14 C5 134.8(7) . 2_566 ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C5 C14 106.4(7) . 2_566 ?
C6 C5 C14 134.3(7) . 2_566 ?
C6 C5 C4 119.3(8) . . ?
C9 C21 C20 120.6(7) 2_566 . ?
C9 C21 H21 119.7 2_566 . ?
C20 C21 H21 119.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
N1 C4 C5 111.1(7) . . ?
N1 C4 C3 127.3(7) . . ?
C5 C4 C3 121.6(7) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C19 H19A 109.5 . . ?
C23 C19 H19B 109.5 . . ?
C23 C19 H19C 109.5 . . ?
C14 C7 C8 118.7(7) . . ?
C14 C7 C6 135.4(7) . . ?
C6 C7 C8 105.8(7) . . ?
C5 C6 C1 117.3(7) . . ?
C5 C6 C7 135.4(7) . . ?
C7 C6 C1 107.3(6) . . ?
C22 C23 C19 114.2(10) . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C19 C23 H23A 108.7 . . ?
C19 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C10 C9 C8 O1 4.2(15) . . . . ?
C10 C9 C8 C7 -178.0(9) . . . . ?
N1 C22 C23 C19 -67.0(12) . . . . ?
N1 C20 C21 C9 -179.6(9) . . . 2_566 ?
O1 C8 C7 C14 176.5(9) . . . . ?
O1 C8 C7 C6 0.1(11) . . . . ?
O1 C1 C6 C5 179.8(9) . . . . ?
O1 C1 C6 C7 -1.2(11) . . . . ?
C9 C8 C7 C14 -1.6(15) . . . . ?
C9 C8 C7 C6 -178.0(9) . . . . ?
C22 N1 C20 C14 -175.2(9) . . . 2_566 ?
C22 N1 C20 C21 4.6(16) . . . . ?
C22 N1 C4 C5 174.5(9) . . . . ?
C22 N1 C4 C3 -4.1(17) . . . . ?
C2 C1 C6 C5 1.7(15) . . . . ?
C2 C1 C6 C7 -179.3(9) . . . . ?
C2 C3 C4 N1 179.4(10) . . . . ?
C2 C3 C4 C5 0.8(16) . . . . ?
C20 N1 C22 C23 -88.6(12) . . . . ?
C20 N1 C4 C5 -1.7(11) . . . . ?
C20 N1 C4 C3 179.6(10) . . . . ?
C20 C14 C7 C8 3.5(14) 2_566 . . . ?
C20 C14 C7 C6 178.6(10) 2_566 . . . ?
C15 C2 C1 O1 1.4(15) . . . . ?
C15 C2 C1 C6 179.3(9) . . . . ?
C15 C2 C3 C4 179.5(10) . . . . ?
C8 O1 C1 C2 179.4(9) . . . . ?
C8 O1 C1 C6 1.3(11) . . . . ?
C8 C7 C6 C1 0.7(11) . . . . ?
C8 C7 C6 C5 179.4(11) . . . . ?
C11 C10 C9 C8 -61.8(11) . . . . ?
C11 C10 C9 C21 121.7(10) . . . 2_566 ?
C1 O1 C8 C9 177.2(9) . . . . ?
C1 O1 C8 C7 -0.8(11) . . . . ?
C1 C2 C15 C16 -62.5(11) . . . . ?
C1 C2 C15 C18 58.1(12) . . . . ?
C1 C2 C15 C17 178.0(9) . . . . ?
C1 C2 C3 C4 -0.2(14) . . . . ?
C14 C20 C21 C9 0.1(15) 2_566 . . 2_566 ?
C14 C5 C4 N1 1.5(12) 2_566 . . . ?
C14 C5 C4 C3 -179.8(9) 2_566 . . . ?
C14 C5 C6 C1 178.4(11) 2_566 . . . ?
C14 C5 C6 C7 0(2) 2_566 . . . ?
C14 C7 C6 C1 -174.8(11) . . . . ?
C14 C7 C6 C5 4(2) . . . . ?
C13 C10 C9 C8 58.9(12) . . . . ?
C13 C10 C9 C21 -117.7(10) . . . 2_566 ?
C5 C14 C7 C8 179.6(11) 2_566 . . . ?
C5 C14 C7 C6 -5(2) 2_566 . . . ?
C21 C9 C8 O1 -179.0(9) 2_566 . . . ?
C21 C9 C8 C7 -1.2(14) 2_566 . . . ?
C3 C2 C15 C16 117.9(10) . . . . ?
C3 C2 C15 C18 -121.5(9) . . . . ?
C3 C2 C15 C17 -1.6(13) . . . . ?
C3 C2 C1 O1 -178.9(9) . . . . ?
C3 C2 C1 C6 -1.1(14) . . . . ?
C4 N1 C22 C23 95.7(12) . . . . ?
C4 N1 C20 C14 1.2(11) . . . 2_566 ?
C4 N1 C20 C21 -179.0(10) . . . . ?
C4 C5 C6 C1 -1.0(14) . . . . ?
C4 C5 C6 C7 -179.5(11) . . . . ?
C6 C5 C4 N1 -179.0(9) . . . . ?
C6 C5 C4 C3 -0.2(15) . . . . ?
C12 C10 C9 C8 -177.4(9) . . . . ?
C12 C10 C9 C21 6.0(14) . . . 2_566 ?

_olex2_exptl_crystal_mounting_method 'TEM grid'
_olex2_submission_original_sample_id 'diazadioxa[8]circulene SbCl6'
_olex2_submission_special_instructions 
;
No special instructions were received
;
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.872
_oxdiff_exptl_absorpt_empirical_full_min 0.389
_diffrn_source_make              'JEOL JSM-2300ED, LaB6'
_diffrn_source_voltage           200
_diffrn_measurement_specimen_support 'EMS carbon copper grid, 300 mesh'
_exptl_special_details           
;
Gatan Elsa cryo-transfer holder model 698. Temperature controller model 1905
;
_exptl_crystals_number           5
_diffrn_source_ed_diffracting_area_selection SAED
_diffrn_measurement_rotation_mode rotation
_refine_diffraction_theory       kinematical
_refine_diffraction_theory_details ?
_diffrn_measurement_sample_tracking no
_diffrn_measurement_sample_tracking_method .
_computing_sample_tracking       .
_diffrn_radiation_illumination_mode parallel
_diffrn_source_size              
;
SAED nominal aperture diameter 100 um, corresponding to a diameter of about 2 um
at the image plane.
;
_diffrn_measurement_method_precession no
_diffrn_precession_semi_angle    .
_refine_diff_potential_max       ?
_refine_diff_potential_min       ?
_refine_diff_potential_RMS       ?
_exptl_crystal_mosaicity         ?
_exptl_crystal_mosaic_method     ?
_exptl_crystal_mosaic_block_size ?
_diffrn_source_convergence_angle ?
_refine_ls_sample_thickness      .
_refine_ls_sample_shape_expression .
_refine_ls_sample_shape_details  .
_diffrn_flux_density             ?
_diffrn_total_dose               ?
_diffrn_total_exposure_time      ?
