# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mof_amb_0023
_database_code_depnum_ccdc_archive 'CCDC 2480007'
loop_
_audit_author_name
_audit_author_address
'Tomasz Poreba'
;Ecole polytechnique federale de Lausanne
Switzerland
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_mof_amb_0023        
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=        249 Ang**3
RESPONSE: It is a porous material (MOF) after thermal solvent removal
;
# Added during the CSD deposition process: Tuesday 12 August 2025 09:27 AM
# end Validation Reply Form

_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
tomasz.poreba@esrf.fr
_chemical_name_common            ESRF-1
_chemical_name_systematic        
catena-[(m4-5,10,15,20-tetrakis(4-Pyridyl)porphyrin-N,N',N'',N''')-bis(chloro)-cadmium(ii)]
_chemical_formula_moiety         'C40 H26 Cd Cl2 N8'
_chemical_formula_sum            'C40 H26 Cd Cl2 N8'
_chemical_formula_weight         801.99
_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 -0.0011 0.0005 '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'
Cd Cd -1.2875 2.9277 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0374 0.0521 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0016 0.0010 '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           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   12.8121(2)
_cell_length_b                   15.6630(2)
_cell_length_c                   20.3134(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4076.41(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4398
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      21.3600
_cell_measurement_theta_min      1.8450
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15493
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        14.237
_diffrn_reflns_theta_max         14.843
_diffrn_reflns_theta_min         1.655
_diffrn_ambient_temperature      298(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.50  80.00   0.50    0.50    --    0.00   0.00   0.00  209
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0086777000
_diffrn_orient_matrix_UB_12      0.0098008000
_diffrn_orient_matrix_UB_13      0.0178860000
_diffrn_orient_matrix_UB_21      0.0196099000
_diffrn_orient_matrix_UB_22      -0.0203471000
_diffrn_orient_matrix_UB_23      0.0028355000
_diffrn_orient_matrix_UB_31      0.0237376000
_diffrn_orient_matrix_UB_32      0.0132239000
_diffrn_orient_matrix_UB_33      -0.0088977000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40988
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3415
_reflns_number_total             4070
_reflns_odcompleteness_completeness 75.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     21.61
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1204P)²+7.0131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: H1(0.5) H2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C19(H19), C22(H22), C3(H3), C21(H21), C9(H9),
 C18(H18), C8(H8), C17(H17), C16(H16), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cd1 Cd 0.250000 0.500000 0.07508(2) 0.0429(3) Uani 1 2 d S T P . .
Cl2 Cl 0.41088(12) 0.59910(10) 0.08174(8) 0.0637(4) Uani 1 1 d . . . . .
N5 N 0.250000 0.500000 0.9565(4) 0.0476(15) Uani 1 2 d S T P . .
N1 N 0.3310(3) 0.5632(3) 0.6462(2) 0.0486(10) Uani 1 1 d . . . . .
H1 H 0.298941 0.534245 0.616439 0.058 Uiso 0.5 1 calc R U P A -1
N2 N 0.3311(3) 0.5643(3) 0.5014(2) 0.0493(10) Uani 1 1 d . . . . .
H2 H 0.300231 0.534226 0.530961 0.059 Uiso 0.5 1 calc R U P B -1
N3 N 0.250000 0.500000 0.1926(4) 0.0557(17) Uani 1 2 d S T P . .
N4 N 0.6393(4) 0.8742(3) 0.5737(2) 0.0523(11) Uani 1 1 d . . . . .
C11 C 0.250000 0.500000 0.4029(4) 0.0489(18) Uani 1 2 d S T P . .
C15 C 0.5067(4) 0.7325(3) 0.5744(2) 0.0494(12) Uani 1 1 d . . . . .
C10 C 0.3181(5) 0.5563(3) 0.4358(3) 0.0505(12) Uani 1 1 d . . . . .
C2 C 0.3198(4) 0.5546(3) 0.7134(3) 0.0493(12) Uani 1 1 d . . . . .
C1 C 0.250000 0.500000 0.7452(4) 0.0484(18) Uani 1 2 d S T P . .
C12 C 0.250000 0.500000 0.3296(4) 0.0475(17) Uani 1 2 d S T P . .
C6 C 0.4343(5) 0.6576(3) 0.5741(2) 0.0524(13) Uani 1 1 d . . . . .
C4 C 0.4391(5) 0.6577(4) 0.6977(3) 0.0578(14) Uani 1 1 d . . . . .
H4 H 0.489082 0.699965 0.704022 0.069 Uiso 1 1 calc R U . . .
C20 C 0.250000 0.500000 0.8185(4) 0.0481(17) Uani 1 2 d S T P . .
C19 C 0.4691(5) 0.8140(4) 0.5785(3) 0.0642(16) Uani 1 1 d . . . . .
H19 H 0.397626 0.823533 0.581590 0.077 Uiso 1 1 calc R U . . .
C22 C 0.3276(5) 0.4658(5) 0.9224(3) 0.0610(15) Uani 1 1 d . . . . .
H22 H 0.382824 0.441544 0.945406 0.073 Uiso 1 1 calc R U . . .
C3 C 0.3886(5) 0.6150(4) 0.7455(3) 0.0591(14) Uani 1 1 d . . . . .
H3 H 0.396302 0.622759 0.790620 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4028(4) 0.6267(3) 0.6357(2) 0.0494(12) Uani 1 1 d . . . . .
C7 C 0.4008(4) 0.6274(3) 0.5129(3) 0.0531(12) Uani 1 1 d . . . . .
C21 C 0.3309(5) 0.4642(5) 0.8550(3) 0.0630(15) Uani 1 1 d . . . . .
H21 H 0.387279 0.439229 0.833535 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3824(6) 0.6197(4) 0.4032(3) 0.0705(18) Uani 1 1 d . . . . .
H9 H 0.388146 0.628529 0.358032 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5375(5) 0.8821(4) 0.5779(3) 0.0622(15) Uani 1 1 d . . . . .
H18 H 0.509822 0.936828 0.580665 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4325(6) 0.6636(4) 0.4510(3) 0.0720(19) Uani 1 1 d . . . . .
H8 H 0.478762 0.708710 0.445031 0.086 Uiso 1 1 calc R U . . .
C17 C 0.6757(6) 0.7956(5) 0.5662(4) 0.084(2) Uani 1 1 d . . . . .
H17 H 0.746843 0.788808 0.558741 0.101 Uiso 1 1 calc R U . . .
C16 C 0.6144(6) 0.7233(5) 0.5689(5) 0.095(3) Uani 1 1 d . . . . .
H16 H 0.644525 0.669357 0.566985 0.115 Uiso 1 1 calc R U . . .
C13 C 0.3397(6) 0.4855(5) 0.2953(4) 0.0713(17) Uani 1 1 d . . . . .
H13 H 0.402261 0.476367 0.317455 0.086 Uiso 1 1 calc R U . . .
C14 C 0.3367(6) 0.4845(5) 0.2273(4) 0.0715(18) Uani 1 1 d . . . . .
H14 H 0.397948 0.472533 0.204511 0.086 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
Cd1 Cl2 2.5838(17) 2_565 ?
Cd1 Cl2 2.5838(17) . ?
Cd1 N5 2.408(7) 1_554 ?
Cd1 N3 2.387(8) . ?
Cd1 N4 2.428(4) 8_655 ?
Cd1 N4 2.428(4) 7_575 ?
N5 C22 1.325(7) 2_565 ?
N5 C22 1.325(7) . ?
N1 H1 0.8600 . ?
N1 C2 1.381(6) . ?
N1 C5 1.371(6) . ?
N2 H2 0.8600 . ?
N2 C10 1.349(7) . ?
N2 C7 1.352(6) . ?
N3 C14 1.337(8) . ?
N3 C14 1.337(8) 2_565 ?
N4 C18 1.313(9) . ?
N4 C17 1.325(9) . ?
C11 C10 1.408(7) 2_565 ?
C11 C10 1.408(7) . ?
C11 C12 1.490(12) . ?
C15 C6 1.496(7) . ?
C15 C19 1.367(9) . ?
C15 C16 1.392(10) . ?
C10 C9 1.451(7) . ?
C2 C1 1.395(6) . ?
C2 C3 1.447(7) . ?
C1 C20 1.489(12) . ?
C12 C13 1.363(9) 2_565 ?
C12 C13 1.363(9) . ?
C6 C5 1.402(7) . ?
C6 C7 1.398(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.345(8) . ?
C4 C5 1.429(7) . ?
C20 C21 1.392(7) . ?
C20 C21 1.392(7) 2_565 ?
C19 H19 0.9300 . ?
C19 C18 1.380(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.370(8) . ?
C3 H3 0.9300 . ?
C7 C8 1.437(7) . ?
C21 H21 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.352(9) . ?
C18 H18 0.9300 . ?
C8 H8 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.379(10) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.383(10) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cd1 Cl2 174.00(8) 2_565 . ?
N5 Cd1 Cl2 93.00(4) 1_554 2_565 ?
N5 Cd1 Cl2 93.00(4) 1_554 . ?
N5 Cd1 N4 89.36(10) 1_554 8_655 ?
N5 Cd1 N4 89.36(10) 1_554 7_575 ?
N3 Cd1 Cl2 87.00(4) . 2_565 ?
N3 Cd1 Cl2 87.00(4) . . ?
N3 Cd1 N5 180.0 . 1_554 ?
N3 Cd1 N4 90.64(10) . 7_575 ?
N3 Cd1 N4 90.64(10) . 8_655 ?
N4 Cd1 Cl2 91.28(12) 8_655 . ?
N4 Cd1 Cl2 88.79(12) 8_655 2_565 ?
N4 Cd1 Cl2 91.28(12) 7_575 2_565 ?
N4 Cd1 Cl2 88.79(12) 7_575 . ?
N4 Cd1 N4 178.7(2) 8_655 7_575 ?
C22 N5 Cd1 121.6(4) . 1_556 ?
C22 N5 Cd1 121.6(4) 2_565 1_556 ?
C22 N5 C22 116.8(7) . 2_565 ?
C2 N1 H1 126.4 . . ?
C5 N1 H1 126.5 . . ?
C5 N1 C2 107.1(4) . . ?
C10 N2 H2 125.7 . . ?
C10 N2 C7 108.7(4) . . ?
C7 N2 H2 125.7 . . ?
C14 N3 Cd1 121.8(4) 2_565 . ?
C14 N3 Cd1 121.8(4) . . ?
C14 N3 C14 116.4(9) . 2_565 ?
C18 N4 Cd1 120.2(4) . 7_676 ?
C18 N4 C17 116.4(5) . . ?
C17 N4 Cd1 123.4(4) . 7_676 ?
C10 C11 C10 123.5(8) 2_565 . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 C12 118.3(4) 2_565 . ?
C19 C15 C6 120.9(5) . . ?
C19 C15 C16 116.8(5) . . ?
C16 C15 C6 122.2(6) . . ?
N2 C10 C11 127.1(5) . . ?
N2 C10 C9 108.5(5) . . ?
C11 C10 C9 124.4(6) . . ?
N1 C2 C1 125.7(5) . . ?
N1 C2 C3 108.6(4) . . ?
C1 C2 C3 125.7(6) . . ?
C2 C1 C2 125.0(8) 2_565 . ?
C2 C1 C20 117.5(4) . . ?
C2 C1 C20 117.5(4) 2_565 . ?
C13 C12 C11 120.7(4) 2_565 . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 C13 118.6(9) 2_565 . ?
C5 C6 C15 116.5(4) . . ?
C7 C6 C15 117.4(4) . . ?
C7 C6 C5 126.1(5) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.1(5) . . ?
C5 C4 H4 126.0 . . ?
C21 C20 C1 122.2(4) . . ?
C21 C20 C1 122.2(4) 2_565 . ?
C21 C20 C21 115.7(8) . 2_565 ?
C15 C19 H19 120.1 . . ?
C15 C19 C18 119.8(6) . . ?
C18 C19 H19 120.1 . . ?
N5 C22 H22 118.2 . . ?
N5 C22 C21 123.6(6) . . ?
C21 C22 H22 118.2 . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 107.1(5) . . ?
C4 C3 H3 126.5 . . ?
N1 C5 C6 125.6(4) . . ?
N1 C5 C4 109.1(4) . . ?
C6 C5 C4 125.2(5) . . ?
N2 C7 C6 127.2(4) . . ?
N2 C7 C8 108.9(5) . . ?
C6 C7 C8 123.8(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 119.9 . . ?
C10 C9 H9 126.6 . . ?
C8 C9 C10 106.8(5) . . ?
C8 C9 H9 126.6 . . ?
N4 C18 C19 124.0(6) . . ?
N4 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
C7 C8 H8 126.5 . . ?
C9 C8 C7 107.1(5) . . ?
C9 C8 H8 126.5 . . ?
N4 C17 H17 118.0 . . ?
N4 C17 C16 123.9(7) . . ?
C16 C17 H17 118.0 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(7) . . ?
C17 C16 H16 120.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(7) . . ?
C14 C13 H13 120.4 . . ?
N3 C14 C13 123.2(7) . . ?
N3 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?

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
Cd1 N5 C22 C21 179.9(6) 1_556 . . . ?
Cd1 N3 C14 C13 178.9(5) . . . . ?
Cd1 N4 C18 C19 -179.0(5) 7_676 . . . ?
Cd1 N4 C17 C16 176.4(7) 7_676 . . . ?
N5 C22 C21 C20 0.2(11) . . . . ?
N1 C2 C1 C2 -0.1(4) . . . 2_565 ?
N1 C2 C1 C20 179.9(4) . . . . ?
N1 C2 C3 C4 -0.2(7) . . . . ?
N2 C10 C9 C8 0.3(9) . . . . ?
N2 C7 C8 C9 -1.3(9) . . . . ?
N4 C17 C16 C15 5.4(13) . . . . ?
C11 C10 C9 C8 177.1(6) . . . . ?
C11 C12 C13 C14 178.9(5) . . . . ?
C15 C6 C5 N1 174.8(5) . . . . ?
C15 C6 C5 C4 -4.0(9) . . . . ?
C15 C6 C7 N2 -175.8(6) . . . . ?
C15 C6 C7 C8 0.5(10) . . . . ?
C15 C19 C18 N4 -0.1(10) . . . . ?
C10 N2 C7 C6 178.3(6) . . . . ?
C10 N2 C7 C8 1.5(7) . . . . ?
C10 C11 C10 N2 1.6(5) 2_565 . . . ?
C10 C11 C10 C9 -174.6(7) 2_565 . . . ?
C10 C11 C12 C13 -123.5(5) . . . 2_565 ?
C10 C11 C12 C13 -123.5(5) 2_565 . . . ?
C10 C11 C12 C13 56.5(5) 2_565 . . 2_565 ?
C10 C11 C12 C13 56.5(5) . . . . ?
C10 C9 C8 C7 0.6(9) . . . . ?
C2 N1 C5 C6 -177.8(6) . . . . ?
C2 N1 C5 C4 1.1(6) . . . . ?
C2 C1 C20 C21 107.9(4) 2_565 . . . ?
C2 C1 C20 C21 -72.1(4) 2_565 . . 2_565 ?
C2 C1 C20 C21 107.9(4) . . . 2_565 ?
C2 C1 C20 C21 -72.1(4) . . . . ?
C1 C2 C3 C4 -177.2(5) . . . . ?
C1 C20 C21 C22 179.9(5) . . . . ?
C12 C11 C10 N2 -178.4(5) . . . . ?
C12 C11 C10 C9 5.4(7) . . . . ?
C12 C13 C14 N3 2.3(11) . . . . ?
C6 C15 C19 C18 -179.3(5) . . . . ?
C6 C15 C16 C17 176.8(7) . . . . ?
C6 C7 C8 C9 -178.3(7) . . . . ?
C19 C15 C6 C5 -85.3(7) . . . . ?
C19 C15 C6 C7 91.9(7) . . . . ?
C19 C15 C16 C17 -1.6(11) . . . . ?
C22 N5 C22 C21 -0.1(6) 2_565 . . . ?
C3 C2 C1 C2 176.4(6) . . . 2_565 ?
C3 C2 C1 C20 -3.6(6) . . . . ?
C3 C4 C5 N1 -1.3(7) . . . . ?
C3 C4 C5 C6 177.6(6) . . . . ?
C5 N1 C2 C1 176.4(5) . . . . ?
C5 N1 C2 C3 -0.6(6) . . . . ?
C5 C6 C7 N2 1.1(11) . . . . ?
C5 C6 C7 C8 177.5(6) . . . . ?
C5 C4 C3 C2 0.9(7) . . . . ?
C7 N2 C10 C11 -177.8(5) . . . . ?
C7 N2 C10 C9 -1.1(7) . . . . ?
C7 C6 C5 N1 -2.2(11) . . . . ?
C7 C6 C5 C4 179.0(6) . . . . ?
C21 C20 C21 C22 -0.1(5) 2_565 . . . ?
C18 N4 C17 C16 -6.3(11) . . . . ?
C17 N4 C18 C19 3.6(9) . . . . ?
C16 C15 C6 C5 96.4(8) . . . . ?
C16 C15 C6 C7 -86.4(8) . . . . ?
C16 C15 C19 C18 -0.9(9) . . . . ?
C13 C12 C13 C14 -1.1(5) 2_565 . . . ?
C14 N3 C14 C13 -1.1(5) 2_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 18.488
_oxdiff_exptl_absorpt_empirical_full_min 0.298
_exptl_crystal_recrystallization_method 
'thermal desolvation of AGISUI at 393 K for 1.5h'
