# Supplementary Information (SI) for Inorganic 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_1
_database_code_depnum_ccdc_archive 'CCDC 2427600'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H54 Fe N18, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C72 H60 Cl2 Fe N20 O8'
_chemical_formula_weight         1460.15
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      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                   10.2758(4)
_cell_length_b                   11.0058(4)
_cell_length_c                   15.2855(6)
_cell_angle_alpha                99.189(3)
_cell_angle_beta                 101.318(3)
_cell_angle_gamma                93.090(3)
_cell_volume                     1666.82(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    57376
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.64
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.173
_exptl_absorpt_correction_T_max  0.5511
_exptl_absorpt_correction_T_min  0.3720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.070
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31264
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.738
_diffrn_reflns_theta_min         2.994
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
 3874 frames, detector distance = 45 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5456
_reflns_number_total             5911
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.096
_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)+(0.0746P)²+3.4079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1655
_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.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C32(H32)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_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
Fe1 Fe 0.500000 0.500000 0.500000 0.0234(2) Uani 1 2 d S . P . .
N1 N 0.7672(3) 0.4833(3) 0.75160(19) 0.0274(6) Uani 1 1 d . . . . .
N2 N 0.8518(3) 0.4691(3) 0.6940(2) 0.0319(7) Uani 1 1 d . . . . .
N3 N 0.7868(3) 0.4824(3) 0.6153(2) 0.0309(6) Uani 1 1 d . . . . .
N4 N 0.6583(3) 0.5056(3) 0.62049(19) 0.0267(6) Uani 1 1 d . . . . .
N5 N 0.3932(3) 0.8676(3) 0.55103(19) 0.0262(6) Uani 1 1 d . . . . .
N6 N 0.5264(3) 0.8936(3) 0.5736(2) 0.0310(7) Uani 1 1 d . . . . .
N7 N 0.5782(3) 0.7898(3) 0.5613(2) 0.0314(7) Uani 1 1 d . . . . .
N8 N 0.4807(3) 0.6961(3) 0.53005(19) 0.0282(6) Uani 1 1 d . . . . .
N9 N 0.6487(3) 0.5232(3) 0.4222(2) 0.0324(7) Uani 1 1 d . . . . .
C1 C 0.9004(3) 0.5804(3) 0.9034(2) 0.0281(7) Uani 1 1 d . . . . .
C2 C 0.8449(3) 0.6792(3) 0.9482(2) 0.0298(7) Uani 1 1 d . . . . .
C3 C 0.7053(4) 0.6835(4) 0.9455(3) 0.0356(8) Uani 1 1 d . . . . .
H3 H 0.645099 0.617477 0.909618 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6561(4) 0.7795(4) 0.9931(3) 0.0415(9) Uani 1 1 d . . . . .
H4 H 0.562976 0.778475 0.990770 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7420(4) 0.8807(4) 1.0458(3) 0.0419(9) Uani 1 1 d . . . . .
H5 H 0.706604 0.947276 1.078557 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8754(4) 0.8826(4) 1.0497(3) 0.0392(9) Uani 1 1 d . . . . .
H6 H 0.932202 0.951791 1.084354 0.047 Uiso 1 1 calc R U . . .
C7 C 0.9318(4) 0.7831(3) 1.0028(2) 0.0312(8) Uani 1 1 d . . . . .
C8 C 1.0688(4) 0.7804(4) 1.0107(2) 0.0343(8) Uani 1 1 d . . . . .
H8 H 1.125929 0.848252 1.047043 0.041 Uiso 1 1 calc R U . . .
C9 C 1.1252(3) 0.6822(4) 0.9675(2) 0.0322(8) Uani 1 1 d . . . . .
C10 C 1.2667(4) 0.6794(4) 0.9786(3) 0.0411(9) Uani 1 1 d . . . . .
H10 H 1.323695 0.746523 1.015989 0.049 Uiso 1 1 calc R U . . .
C11 C 1.3204(4) 0.5826(4) 0.9368(3) 0.0443(10) Uani 1 1 d . . . . .
H11 H 1.414497 0.581994 0.945603 0.053 Uiso 1 1 calc R U . . .
C12 C 1.2368(4) 0.4816(4) 0.8798(3) 0.0407(9) Uani 1 1 d . . . . .
H12 H 1.275203 0.414543 0.849991 0.049 Uiso 1 1 calc R U . . .
C13 C 1.1021(4) 0.4811(4) 0.8678(3) 0.0353(8) Uani 1 1 d . . . . .
H13 H 1.047794 0.413211 0.829186 0.042 Uiso 1 1 calc R U . . .
C14 C 1.0394(3) 0.5798(3) 0.9117(2) 0.0301(7) Uani 1 1 d . . . . .
C15 C 0.8099(3) 0.4702(3) 0.8472(2) 0.0301(7) Uani 1 1 d . . . . .
H15A H 0.857398 0.394590 0.850273 0.036 Uiso 1 1 calc R U . . .
H15B H 0.730069 0.460059 0.873536 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6500(3) 0.5049(3) 0.7052(2) 0.0284(7) Uani 1 1 d . . . . .
H16 H 0.572378 0.517878 0.729323 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1586(3) 0.9002(3) 0.5428(2) 0.0303(7) Uani 1 1 d . . . . .
C18 C 0.1068(3) 0.8709(3) 0.6151(2) 0.0297(7) Uani 1 1 d . . . . .
C19 C 0.1825(4) 0.8854(3) 0.7052(3) 0.0329(8) Uani 1 1 d . . . . .
H19 H 0.272271 0.920147 0.718334 0.039 Uiso 1 1 calc R U . . .
C20 C 0.1286(4) 0.8505(4) 0.7736(3) 0.0374(8) Uani 1 1 d . . . . .
H20 H 0.182356 0.859287 0.832801 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0061(4) 0.8013(4) 0.7573(3) 0.0377(8) Uani 1 1 d . . . . .
H21 H -0.042886 0.779484 0.805639 0.045 Uiso 1 1 calc R U . . .
C22 C -0.0817(4) 0.7858(3) 0.6728(3) 0.0354(8) Uani 1 1 d . . . . .
H22 H -0.172060 0.753396 0.662447 0.042 Uiso 1 1 calc R U . . .
C23 C -0.0294(3) 0.8168(3) 0.5992(2) 0.0308(8) Uani 1 1 d . . . . .
C24 C -0.1051(3) 0.7940(3) 0.5111(2) 0.0306(8) Uani 1 1 d . . . . .
H24 H -0.194770 0.759709 0.500473 0.037 Uiso 1 1 calc R U . . .
C25 C -0.0523(3) 0.8203(3) 0.4377(2) 0.0307(8) Uani 1 1 d . . . . .
C26 C -0.1302(4) 0.7956(3) 0.3467(3) 0.0343(8) Uani 1 1 d . . . . .
H26 H -0.220591 0.763374 0.336331 0.041 Uiso 1 1 calc R U . . .
C27 C -0.0787(4) 0.8167(3) 0.2771(3) 0.0385(9) Uani 1 1 d . . . . .
H27 H -0.133307 0.801503 0.217978 0.046 Uiso 1 1 calc R U . . .
C28 C 0.0573(4) 0.8620(4) 0.2897(3) 0.0390(9) Uani 1 1 d . . . . .
H28 H 0.093504 0.873326 0.238626 0.047 Uiso 1 1 calc R U . . .
C29 C 0.1363(4) 0.8893(3) 0.3746(3) 0.0344(8) Uani 1 1 d . . . . .
H29 H 0.226742 0.919927 0.382202 0.041 Uiso 1 1 calc R U . . .
C30 C 0.0839(3) 0.8721(3) 0.4518(2) 0.0296(7) Uani 1 1 d . . . . .
C31 C 0.2991(3) 0.9627(3) 0.5589(3) 0.0301(7) Uani 1 1 d . . . . .
H31A H 0.304030 1.017101 0.513796 0.036 Uiso 1 1 calc R U . . .
H31B H 0.322415 1.014102 0.620110 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3676(3) 0.7468(3) 0.5240(2) 0.0292(7) Uani 1 1 d . . . . .
H32 H 0.281467 0.704017 0.503577 0.035 Uiso 1 1 calc R U . . .
C33 C 0.7407(4) 0.5001(4) 0.3905(3) 0.0366(8) Uani 1 1 d . . . . .
C34 C 0.8540(5) 0.4686(5) 0.3520(4) 0.0578(13) Uani 1 1 d . . . . .
H34A H 0.825236 0.405483 0.297432 0.087 Uiso 1 1 calc R U . . .
H34B H 0.919489 0.436334 0.396241 0.087 Uiso 1 1 calc R U . . .
H34C H 0.894508 0.542415 0.335960 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.51939(8) 0.22774(8) 0.76008(6) 0.0329(2) Uani 1 1 d . . . . .
O1 O 0.4934(3) 0.3439(3) 0.8095(2) 0.0467(7) Uani 1 1 d . . . . .
O2 O 0.6578(3) 0.2092(3) 0.7871(2) 0.0490(7) Uani 1 1 d . . . . .
O3 O 0.4382(3) 0.1283(3) 0.7780(2) 0.0467(7) Uani 1 1 d . . . . .
O4 O 0.4911(3) 0.2310(3) 0.6652(2) 0.0542(8) Uani 1 1 d . . . . .
N10 N 0.4691(4) 0.7380(4) 0.7521(3) 0.0497(9) Uani 1 1 d . . . . .
C35 C 0.5531(4) 0.8163(4) 0.7738(3) 0.0397(9) Uani 1 1 d . . . . .
C36 C 0.6607(4) 0.9147(4) 0.8014(3) 0.0466(10) Uani 1 1 d . . . . .
H36A H 0.708046 0.917643 0.751979 0.070 Uiso 1 1 calc R U . . .
H36B H 0.722729 0.898842 0.855031 0.070 Uiso 1 1 calc R U . . .
H36C H 0.623732 0.993889 0.815990 0.070 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
Fe1 N4 2.195(3) . ?
Fe1 N4 2.195(3) 2_666 ?
Fe1 N8 2.162(3) 2_666 ?
Fe1 N8 2.162(3) . ?
Fe1 N9 2.141(3) 2_666 ?
Fe1 N9 2.141(3) . ?
N1 N2 1.352(4) . ?
N1 C15 1.474(4) . ?
N1 C16 1.327(4) . ?
N2 N3 1.291(4) . ?
N3 N4 1.374(4) . ?
N4 C16 1.316(4) . ?
N5 N6 1.347(4) . ?
N5 C31 1.470(4) . ?
N5 C32 1.323(4) . ?
N6 N7 1.288(4) . ?
N7 N8 1.356(4) . ?
N8 C32 1.310(4) . ?
N9 C33 1.166(5) . ?
C1 C2 1.399(5) . ?
C1 C14 1.409(5) . ?
C1 C15 1.519(5) . ?
C2 C3 1.431(5) . ?
C2 C7 1.447(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.359(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.425(5) . ?
C7 C8 1.392(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C9 C10 1.433(5) . ?
C9 C14 1.437(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.354(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.423(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.435(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 C30 1.428(5) . ?
C17 C31 1.522(5) . ?
C18 C19 1.423(5) . ?
C18 C23 1.451(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.418(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.350(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.419(5) . ?
C23 C24 1.393(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(5) . ?
C25 C26 1.438(5) . ?
C25 C30 1.444(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.323(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.424(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.423(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 0.9500 . ?
C33 C34 1.438(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cl1 O1 1.443(3) . ?
Cl1 O2 1.436(3) . ?
Cl1 O3 1.434(3) . ?
Cl1 O4 1.429(3) . ?
N10 C35 1.146(6) . ?
C35 C36 1.454(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
N4 Fe1 N4 180.0 2_666 . ?
N8 Fe1 N4 92.96(10) . . ?
N8 Fe1 N4 92.96(10) 2_666 2_666 ?
N8 Fe1 N4 87.04(10) 2_666 . ?
N8 Fe1 N4 87.05(10) . 2_666 ?
N8 Fe1 N8 180.0 2_666 . ?
N9 Fe1 N4 89.42(11) 2_666 2_666 ?
N9 Fe1 N4 89.42(11) . . ?
N9 Fe1 N4 90.58(11) . 2_666 ?
N9 Fe1 N4 90.58(11) 2_666 . ?
N9 Fe1 N8 86.70(11) 2_666 . ?
N9 Fe1 N8 93.30(11) 2_666 2_666 ?
N9 Fe1 N8 86.70(11) . 2_666 ?
N9 Fe1 N8 93.30(11) . . ?
N9 Fe1 N9 180.0 . 2_666 ?
N2 N1 C15 121.1(3) . . ?
C16 N1 N2 108.0(3) . . ?
C16 N1 C15 130.9(3) . . ?
N3 N2 N1 107.5(3) . . ?
N2 N3 N4 109.4(3) . . ?
N3 N4 Fe1 122.7(2) . . ?
C16 N4 Fe1 129.9(2) . . ?
C16 N4 N3 106.0(3) . . ?
N6 N5 C31 122.9(3) . . ?
C32 N5 N6 108.3(3) . . ?
C32 N5 C31 128.8(3) . . ?
N7 N6 N5 106.7(3) . . ?
N6 N7 N8 110.0(3) . . ?
N7 N8 Fe1 128.6(2) . . ?
C32 N8 Fe1 125.0(2) . . ?
C32 N8 N7 106.3(3) . . ?
C33 N9 Fe1 157.2(3) . . ?
C2 C1 C14 121.1(3) . . ?
C2 C1 C15 119.6(3) . . ?
C14 C1 C15 119.3(3) . . ?
C1 C2 C3 123.9(3) . . ?
C1 C2 C7 119.3(3) . . ?
C3 C2 C7 116.8(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 119.3(3) . . ?
C8 C7 C2 118.8(3) . . ?
C8 C7 C6 121.9(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 C14 119.1(3) . . ?
C10 C9 C14 119.2(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C1 C14 C9 119.3(3) . . ?
C1 C14 C13 123.6(3) . . ?
C13 C14 C9 117.1(3) . . ?
N1 C15 C1 112.7(3) . . ?
N1 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C1 C15 H15A 109.1 . . ?
C1 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N1 C16 H16 125.4 . . ?
N4 C16 N1 109.1(3) . . ?
N4 C16 H16 125.4 . . ?
C18 C17 C30 121.8(3) . . ?
C18 C17 C31 120.3(3) . . ?
C30 C17 C31 117.9(3) . . ?
C17 C18 C19 123.5(3) . . ?
C17 C18 C23 119.6(3) . . ?
C19 C18 C23 116.8(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 119.6(3) . . ?
C24 C23 C18 118.9(3) . . ?
C24 C23 C22 121.5(3) . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 121.6(3) . . ?
C24 C25 C30 120.3(3) . . ?
C26 C25 C30 118.1(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C17 C30 C25 117.5(3) . . ?
C29 C30 C17 124.1(3) . . ?
C29 C30 C25 118.4(3) . . ?
N5 C31 C17 109.2(3) . . ?
N5 C31 H31A 109.8 . . ?
N5 C31 H31B 109.8 . . ?
C17 C31 H31A 109.8 . . ?
C17 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
N5 C32 H32 125.7 . . ?
N8 C32 N5 108.7(3) . . ?
N8 C32 H32 125.7 . . ?
N9 C33 C34 178.6(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 Cl1 O1 109.10(17) . . ?
O3 Cl1 O1 110.13(18) . . ?
O3 Cl1 O2 109.99(18) . . ?
O4 Cl1 O1 109.64(19) . . ?
O4 Cl1 O2 108.4(2) . . ?
O4 Cl1 O3 109.59(18) . . ?
N10 C35 C36 179.4(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Fe1 N4 C16 N1 167.0(2) . . . . ?
Fe1 N8 C32 N5 177.4(2) . . . . ?
N1 N2 N3 N4 0.1(4) . . . . ?
N2 N1 C15 C1 74.6(4) . . . . ?
N2 N1 C16 N4 -0.4(4) . . . . ?
N2 N3 N4 Fe1 -168.1(2) . . . . ?
N2 N3 N4 C16 -0.3(4) . . . . ?
N3 N4 C16 N1 0.4(4) . . . . ?
N5 N6 N7 N8 0.6(4) . . . . ?
N6 N5 C31 C17 -170.9(3) . . . . ?
N6 N5 C32 N8 0.8(4) . . . . ?
N6 N7 N8 Fe1 -177.8(2) . . . . ?
N6 N7 N8 C32 -0.1(4) . . . . ?
N7 N8 C32 N5 -0.4(4) . . . . ?
C1 C2 C3 C4 177.3(4) . . . . ?
C1 C2 C7 C6 -178.9(3) . . . . ?
C1 C2 C7 C8 -1.2(5) . . . . ?
C2 C1 C14 C9 0.4(5) . . . . ?
C2 C1 C14 C13 179.8(3) . . . . ?
C2 C1 C15 N1 91.3(4) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C2 C7 C8 C9 0.5(5) . . . . ?
C3 C2 C7 C6 -0.5(5) . . . . ?
C3 C2 C7 C8 177.1(3) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 C7 -1.3(6) . . . . ?
C5 C6 C7 C2 1.6(6) . . . . ?
C5 C6 C7 C8 -175.9(4) . . . . ?
C6 C7 C8 C9 178.1(3) . . . . ?
C7 C2 C3 C4 -0.9(5) . . . . ?
C7 C8 C9 C10 -178.1(3) . . . . ?
C7 C8 C9 C14 0.7(5) . . . . ?
C8 C9 C10 C11 179.4(4) . . . . ?
C8 C9 C14 C1 -1.1(5) . . . . ?
C8 C9 C14 C13 179.5(3) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C10 C9 C14 C1 177.6(3) . . . . ?
C10 C9 C14 C13 -1.8(5) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C1 -177.7(3) . . . . ?
C12 C13 C14 C9 1.7(5) . . . . ?
C14 C1 C2 C3 -177.5(3) . . . . ?
C14 C1 C2 C7 0.7(5) . . . . ?
C14 C1 C15 N1 -90.5(4) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
C15 N1 N2 N3 178.3(3) . . . . ?
C15 N1 C16 N4 -178.3(3) . . . . ?
C15 C1 C2 C3 0.8(5) . . . . ?
C15 C1 C2 C7 179.0(3) . . . . ?
C15 C1 C14 C9 -177.8(3) . . . . ?
C15 C1 C14 C13 1.5(5) . . . . ?
C16 N1 N2 N3 0.2(4) . . . . ?
C16 N1 C15 C1 -107.7(4) . . . . ?
C17 C18 C19 C20 -177.2(3) . . . . ?
C17 C18 C23 C22 179.4(3) . . . . ?
C17 C18 C23 C24 0.7(5) . . . . ?
C18 C17 C30 C25 4.6(5) . . . . ?
C18 C17 C30 C29 -173.8(3) . . . . ?
C18 C17 C31 N5 91.0(4) . . . . ?
C18 C19 C20 C21 -1.7(6) . . . . ?
C18 C23 C24 C25 0.9(5) . . . . ?
C19 C18 C23 C22 2.3(5) . . . . ?
C19 C18 C23 C24 -176.3(3) . . . . ?
C19 C20 C21 C22 1.7(6) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C18 -2.4(5) . . . . ?
C21 C22 C23 C24 176.2(3) . . . . ?
C22 C23 C24 C25 -177.7(3) . . . . ?
C23 C18 C19 C20 -0.3(5) . . . . ?
C23 C24 C25 C26 179.4(3) . . . . ?
C23 C24 C25 C30 0.2(5) . . . . ?
C24 C25 C26 C27 -177.7(3) . . . . ?
C24 C25 C30 C17 -2.9(5) . . . . ?
C24 C25 C30 C29 175.6(3) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C26 C25 C30 C17 177.9(3) . . . . ?
C26 C25 C30 C29 -3.6(5) . . . . ?
C26 C27 C28 C29 -2.6(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C17 -178.9(3) . . . . ?
C28 C29 C30 C25 2.7(5) . . . . ?
C30 C17 C18 C19 173.2(3) . . . . ?
C30 C17 C18 C23 -3.6(5) . . . . ?
C30 C17 C31 N5 -88.3(4) . . . . ?
C30 C25 C26 C27 1.5(5) . . . . ?
C31 N5 N6 N7 178.0(3) . . . . ?
C31 N5 C32 N8 -178.0(3) . . . . ?
C31 C17 C18 C19 -6.1(5) . . . . ?
C31 C17 C18 C23 177.1(3) . . . . ?
C31 C17 C30 C25 -176.0(3) . . . . ?
C31 C17 C30 C29 5.6(5) . . . . ?
C32 N5 N6 N7 -0.8(4) . . . . ?
C32 N5 C31 C17 7.7(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '45.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   18.0
_STOE_evaluation_integration_B   2.6
_STOE_evaluation_integration_EMS 0.037
_STOE_evaluation_LANA_BIS_l_even_max 4
_STOE_evaluation_LANA_BIS_l_odd_max 1
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 95.9
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 137.5
_STOE_evaluation_LANA_max_2theta_desired 137.5
_STOE_evaluation_LANA_mean_redundancy 5.3
_STOE_evaluation_LANA_number_refls_after_OR 31264
_STOE_evaluation_LANA_number_refls_outliers 686
_STOE_evaluation_LANA_number_refls_total 31950
_STOE_evaluation_LANA_number_refls_unique 5911
_STOE_evaluation_LANA_number_refls_written 31264
_STOE_evaluation_LANA_OR_c1      0.100
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      2.0
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.5   27.3   42.1   56.9   71.7   86.5  101.3  116.1  130.9
#----------------------------------------------------------------------------
<Resolution>    5.76   3.13   2.09   1.58   1.32   1.12   0.99   0.91   0.85
N(total)         151    486   1587   3658   6665   7122   4624   5247   2410
<Redundancy>     3.4    3.1    4.2    6.0    8.0    7.0    4.2    4.7    3.1
Complet. [%%]   100.0   97.4   99.7  100.0  100.0   99.7   97.4   97.3   80.4
<I/sigma>      523.7  355.8  120.3   67.0   38.3   25.7   17.8   13.2   11.8
R(int)         0.050  0.033  0.041  0.037  0.040  0.050  0.067  0.090  0.085
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     100K
_STOE_measurement_max_exposure_per_frame '15.0 s'
_STOE_measurement_mean_exposure_per_frame '15.0 s'
_STOE_measurement_min_exposure_per_frame '15.0 s'
_STOE_measurement_total_exposure_time '16.1 h'
_STOE_measurement_total_frame_number 3874
_STOE_measurement_total_run_number 51
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_L1_p2
_database_code_depnum_ccdc_archive 'CCDC 2427603'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2024-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Antimony antimony(V) oxide - beta'
_chemical_name_structure_type    HgMoO4
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 N4'
_chemical_formula_sum            'C16 H12 N4'
_chemical_formula_weight         260.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   15.8450(7)
_cell_length_b                   15.8450(7)
_cell_length_c                   4.2481(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     923.65(9)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    17062
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.48
_cell_measurement_theta_min      3.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.7800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            9409
_diffrn_reflns_point_group_measured_fraction_full 0.764
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        68.500
_diffrn_reflns_theta_max         68.949
_diffrn_reflns_theta_min         3.221
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 2434 frames, detector distance = 50 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.537
_reflns_Friedel_fraction_full    0.535
_reflns_Friedel_fraction_max     0.531
_reflns_number_gt                1700
_reflns_number_total             1729
_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       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 571 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(9)
_refine_ls_extinction_coef       0.0041(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1729
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.138
_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)+(0.0556P)²+1.0774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16)
;
_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
N1 N 0.4077(3) 0.5167(3) 0.4072(11) 0.0271(10) Uani 1 1 d . . . . .
N2 N 0.4924(3) 0.5402(3) 0.5514(11) 0.0313(10) Uani 1 1 d . . . . .
N3 N 0.5149(3) 0.6161(3) 0.7248(12) 0.0360(11) Uani 1 1 d . . . . .
N4 N 0.4459(3) 0.6439(3) 0.6974(12) 0.0354(11) Uani 1 1 d . . . . .
C1 C 0.3288(3) 0.3373(3) 0.3589(12) 0.0285(12) Uani 1 1 d . . . . .
C2 C 0.3873(3) 0.2930(3) 0.3210(13) 0.0288(12) Uani 1 1 d . . . . .
C3 C 0.4754(4) 0.3347(4) 0.1429(14) 0.0315(12) Uani 1 1 d . . . . .
H3 H 0.499388 0.397076 0.049652 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5259(4) 0.2861(4) 0.1042(14) 0.0363(13) Uani 1 1 d . . . . .
H4 H 0.583740 0.314679 -0.018685 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4932(4) 0.1942(4) 0.2445(15) 0.0378(14) Uani 1 1 d . . . . .
H5 H 0.528763 0.161108 0.214406 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4111(4) 0.1529(4) 0.4224(14) 0.0358(13) Uani 1 1 d . . . . .
H6 H 0.390105 0.091352 0.518011 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3562(3) 0.2003(3) 0.4678(13) 0.0291(11) Uani 1 1 d . . . . .
C8 C 0.2711(4) 0.1578(4) 0.6492(14) 0.0333(13) Uani 1 1 d . . . . .
H8 H 0.251981 0.097605 0.751766 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2137(4) 0.2004(4) 0.6847(13) 0.0304(11) Uani 1 1 d . . . . .
C10 C 0.1254(4) 0.1545(4) 0.8606(15) 0.0405(15) Uani 1 1 d . . . . .
H10 H 0.106387 0.093855 0.959793 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0680(4) 0.1941(4) 0.8911(16) 0.0477(16) Uani 1 1 d . . . . .
H11 H 0.009863 0.162420 1.012007 0.057 Uiso 1 1 calc R U . . .
C12 C 0.0957(4) 0.2833(4) 0.7405(15) 0.0412(15) Uani 1 1 d . . . . .
H12 H 0.054530 0.310616 0.758019 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1786(4) 0.3313(4) 0.5725(14) 0.0370(14) Uani 1 1 d . . . . .
H13 H 0.195396 0.392122 0.478510 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2424(3) 0.2913(4) 0.5336(13) 0.0305(12) Uani 1 1 d . . . . .
C15 C 0.3580(4) 0.4329(3) 0.1972(13) 0.0304(11) Uani 1 1 d . . . . .
H15A H 0.401396 0.441123 0.018027 0.036 Uiso 1 1 calc R U . . .
H15B H 0.298885 0.430899 0.111504 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3806(4) 0.5800(3) 0.5028(14) 0.0315(12) Uani 1 1 d . . . . .
H16 H 0.322580 0.578976 0.439356 0.038 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
N1 N2 1.346(6) . ?
N1 C15 1.461(6) . ?
N1 C16 1.337(6) . ?
N2 N3 1.299(6) . ?
N3 N4 1.373(6) . ?
N4 C16 1.316(7) . ?
C1 C2 1.423(7) . ?
C1 C14 1.399(7) . ?
C1 C15 1.510(7) . ?
C2 C3 1.427(7) . ?
C2 C7 1.437(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.356(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(7) . ?
C7 C8 1.399(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(7) . ?
C9 C10 1.424(7) . ?
C9 C14 1.428(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.344(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.347(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.446(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?

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
N2 N1 C15 122.7(4) . . ?
C16 N1 N2 107.7(4) . . ?
C16 N1 C15 129.6(4) . . ?
N3 N2 N1 106.8(4) . . ?
N2 N3 N4 110.8(4) . . ?
C16 N4 N3 104.6(4) . . ?
C2 C1 C15 119.7(4) . . ?
C14 C1 C2 120.8(5) . . ?
C14 C1 C15 119.5(4) . . ?
C1 C2 C3 124.0(5) . . ?
C1 C2 C7 118.7(4) . . ?
C3 C2 C7 117.3(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 119.7(5) . . ?
C8 C7 C2 119.1(4) . . ?
C8 C7 C6 121.3(5) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(5) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 121.7(5) . . ?
C8 C9 C14 119.1(5) . . ?
C10 C9 C14 119.1(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.3(6) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(5) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.3(5) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C1 C14 C9 119.9(4) . . ?
C1 C14 C13 123.3(5) . . ?
C9 C14 C13 116.8(5) . . ?
N1 C15 C1 112.9(4) . . ?
N1 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C1 C15 H15A 109.0 . . ?
C1 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N1 C16 H16 124.9 . . ?
N4 C16 N1 110.1(4) . . ?
N4 C16 H16 124.9 . . ?

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
N1 N2 N3 N4 -0.1(5) . . . . ?
N2 N1 C15 C1 60.9(6) . . . . ?
N2 N1 C16 N4 1.2(6) . . . . ?
N2 N3 N4 C16 0.8(6) . . . . ?
N3 N4 C16 N1 -1.3(6) . . . . ?
C1 C2 C3 C4 -177.1(5) . . . . ?
C1 C2 C7 C6 177.4(5) . . . . ?
C1 C2 C7 C8 -1.6(7) . . . . ?
C2 C1 C14 C9 2.0(8) . . . . ?
C2 C1 C14 C13 -178.1(5) . . . . ?
C2 C1 C15 N1 -99.8(5) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C2 C7 C8 C9 2.1(8) . . . . ?
C3 C2 C7 C6 -2.2(7) . . . . ?
C3 C2 C7 C8 178.9(5) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C7 0.7(9) . . . . ?
C5 C6 C7 C2 0.6(8) . . . . ?
C5 C6 C7 C8 179.5(5) . . . . ?
C6 C7 C8 C9 -176.8(5) . . . . ?
C7 C2 C3 C4 2.5(8) . . . . ?
C7 C8 C9 C10 177.7(5) . . . . ?
C7 C8 C9 C14 -0.6(8) . . . . ?
C8 C9 C10 C11 -178.6(6) . . . . ?
C8 C9 C14 C1 -1.5(7) . . . . ?
C8 C9 C14 C13 178.6(5) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C10 C9 C14 C1 -179.8(5) . . . . ?
C10 C9 C14 C13 0.3(7) . . . . ?
C10 C11 C12 C13 -1.4(9) . . . . ?
C11 C12 C13 C14 1.4(9) . . . . ?
C12 C13 C14 C1 179.3(5) . . . . ?
C12 C13 C14 C9 -0.9(8) . . . . ?
C14 C1 C2 C3 179.0(5) . . . . ?
C14 C1 C2 C7 -0.5(7) . . . . ?
C14 C1 C15 N1 82.9(6) . . . . ?
C14 C9 C10 C11 -0.3(8) . . . . ?
C15 N1 N2 N3 -178.4(4) . . . . ?
C15 N1 C16 N4 178.8(5) . . . . ?
C15 C1 C2 C3 1.8(8) . . . . ?
C15 C1 C2 C7 -177.8(4) . . . . ?
C15 C1 C14 C9 179.3(4) . . . . ?
C15 C1 C14 C13 -0.8(8) . . . . ?
C16 N1 N2 N3 -0.7(5) . . . . ?
C16 N1 C15 C1 -116.3(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '50.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   15.4
_STOE_evaluation_integration_B   0.4
_STOE_evaluation_integration_EMS 0.037
_STOE_evaluation_LANA_BIS_l_even_max 4
_STOE_evaluation_LANA_BIS_l_odd_max 1
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 76.0
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 138.0
_STOE_evaluation_LANA_max_2theta_desired 138.0
_STOE_evaluation_LANA_mean_redundancy 5.4
_STOE_evaluation_LANA_number_refls_after_OR 9419
_STOE_evaluation_LANA_number_refls_outliers 282
_STOE_evaluation_LANA_number_refls_total 9701
_STOE_evaluation_LANA_number_refls_unique 1736
_STOE_evaluation_LANA_number_refls_written 9419
_STOE_evaluation_LANA_OR_c1      0.100
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      2.0
_STOE_evaluation_LANA_point_group 3
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.0   27.8   42.6   57.4   72.2   87.0  101.8  116.6  131.4
#----------------------------------------------------------------------------
<Resolution>    6.26   3.20   2.08   1.60   1.32   1.12   0.99   0.91   0.85
N(total)          51    326    501    962   2241   1873   1334   1543    870
<Redundancy>     4.3    5.0    3.7    4.6    8.5    6.4    4.5    5.4    3.8
Complet. [%%]   100.0   97.0   97.1   93.9   82.4   77.5   67.5   69.3   63.1
<I/sigma>      449.7  370.0  114.7   74.8   36.7   38.0   24.3   18.6   16.2
R(int)         0.020  0.023  0.034  0.035  0.045  0.039  0.055  0.072  0.076
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     100K
_STOE_measurement_max_exposure_per_frame '5.0 s'
_STOE_measurement_mean_exposure_per_frame '5.0 s'
_STOE_measurement_min_exposure_per_frame '5.0 s'
_STOE_measurement_total_exposure_time '3.4 h'
_STOE_measurement_total_frame_number 2434
_STOE_measurement_total_run_number 29
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2427601'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H54 Fe N18, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C72 H60 Cl2 Fe N20 O8'
_chemical_formula_weight         1460.15
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      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                   10.4902(3)
_cell_length_b                   11.0975(3)
_cell_length_c                   14.7129(5)
_cell_angle_alpha                76.991(2)
_cell_angle_beta                 78.172(2)
_cell_angle_gamma                86.627(2)
_cell_volume                     1633.26(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    34093
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.16
_cell_measurement_theta_min      4.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  0.7124
_exptl_absorpt_correction_T_min  0.5270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.040
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21824
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         70.617
_diffrn_reflns_theta_min         3.145
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
 3330 frames, detector distance = 45 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5487
_reflns_number_total             6017
_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       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.054
_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)+(0.0626P)²+1.3345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1119
_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.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_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
Fe1 Fe 0.5000 0.5000 0.5000 0.01463(12) Uani 1 2 d S . P . .
Cl1 Cl 0.47457(5) 0.27331(5) 0.24188(4) 0.02383(14) Uani 1 1 d . . . . .
O1 O 0.5118(3) 0.1650(2) 0.20619(19) 0.0627(7) Uani 1 1 d . . . . .
O2 O 0.33604(16) 0.2796(2) 0.26918(15) 0.0433(5) Uani 1 1 d . . . . .
O3 O 0.53083(18) 0.27056(17) 0.32321(13) 0.0353(4) Uani 1 1 d . . . . .
O4 O 0.5161(2) 0.3813(2) 0.16948(13) 0.0465(5) Uani 1 1 d . . . . .
N1 N 0.38677(16) 0.87859(16) 0.44531(12) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.51767(16) 0.88994(17) 0.43073(13) 0.0196(4) Uani 1 1 d . . . . .
N3 N 0.56655(17) 0.77925(17) 0.44442(13) 0.0203(4) Uani 1 1 d . . . . .
N4 N 0.47021(16) 0.69540(16) 0.46802(12) 0.0178(4) Uani 1 1 d . . . . .
N5 N 0.76213(17) 0.50460(16) 0.23496(12) 0.0187(4) Uani 1 1 d . . . . .
N6 N 0.84615(18) 0.47943(18) 0.29586(13) 0.0238(4) Uani 1 1 d . . . . .
N7 N 0.77958(18) 0.48294(18) 0.37946(13) 0.0230(4) Uani 1 1 d . . . . .
N8 N 0.65161(17) 0.51009(16) 0.37420(13) 0.0192(4) Uani 1 1 d . . . . .
N9 N 0.35248(18) 0.48439(17) 0.42335(13) 0.0225(4) Uani 1 1 d . . . . .
N10 N 0.4683(2) -0.2166(2) 0.23431(16) 0.0367(5) Uani 1 1 d . . . . .
C1 C 0.15854(18) 0.97105(18) 0.47109(14) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.12515(19) 0.90574(18) 0.57580(15) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.2118(2) 0.88926(19) 0.63787(15) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.2988 0.9174 0.6150 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1717(2) 0.83173(19) 0.73329(15) 0.0203(4) Uani 1 1 d . . . . .
H4 H 0.2318 0.8187 0.7750 0.024 Uiso 1 1 calc R U . . .
C5 C 0.0444(2) 0.79359(19) 0.76725(15) 0.0202(4) Uani 1 1 d . . . . .
H5 H 0.0169 0.7550 0.8324 0.024 Uiso 1 1 calc R U . . .
C6 C -0.0436(2) 0.81144(19) 0.70633(15) 0.0185(4) Uani 1 1 d . . . . .
H6 H -0.1312 0.7858 0.7302 0.022 Uiso 1 1 calc R U . . .
C7 C -0.00408(19) 0.86642(18) 0.61108(14) 0.0161(4) Uani 1 1 d . . . . .
C8 C -0.09724(19) 0.88900(18) 0.54300(14) 0.0160(4) Uani 1 1 d . . . . .
H8 H -0.1710 0.8303 0.5708 0.019 Uiso 1 1 calc R U . . .
C9 C -0.02858(19) 0.85772(18) 0.44985(14) 0.0162(4) Uani 1 1 d . . . . .
C10 C -0.0887(2) 0.79228(19) 0.40069(15) 0.0193(4) Uani 1 1 d . . . . .
H10 H -0.1756 0.7652 0.4257 0.023 Uiso 1 1 calc R U . . .
C11 C -0.0229(2) 0.76596(19) 0.31519(16) 0.0214(4) Uani 1 1 d . . . . .
H11 H -0.0648 0.7213 0.2819 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1047(2) 0.8052(2) 0.27845(16) 0.0212(4) Uani 1 1 d . . . . .
H12 H 0.1503 0.7868 0.2203 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1648(2) 0.87136(19) 0.32712(15) 0.0190(4) Uani 1 1 d . . . . .
H13 H 0.2515 0.8990 0.3014 0.023 Uiso 1 1 calc R U . . .
C14 C 0.09996(19) 0.89779(18) 0.41311(14) 0.0159(4) Uani 1 1 d . . . . .
C15 C 0.30510(19) 0.99187(19) 0.43477(15) 0.0174(4) Uani 1 1 d . . . . .
H15A H 0.3197 1.0335 0.3666 0.021 Uiso 1 1 calc R U . . .
H15B H 0.3343 1.0486 0.4694 0.021 Uiso 1 1 calc R U . . .
C16 C 0.3599(2) 0.75878(19) 0.46816(14) 0.0176(4) Uani 1 1 d . . . . .
H16 H 0.2754 0.7245 0.4822 0.021 Uiso 1 1 calc R U . . .
C17 C 0.8806(2) 0.6228(2) 0.08019(15) 0.0191(4) Uani 1 1 d . . . . .
C18 C 0.8141(2) 0.7252(2) 0.03412(14) 0.0195(4) Uani 1 1 d . . . . .
C19 C 0.6786(2) 0.7248(2) 0.02971(16) 0.0246(5) Uani 1 1 d . . . . .
H19 H 0.6285 0.6535 0.0615 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6204(2) 0.8248(2) -0.01924(17) 0.0295(5) Uani 1 1 d . . . . .
H20 H 0.5307 0.8217 -0.0211 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6912(2) 0.9328(2) -0.06724(17) 0.0294(5) Uani 1 1 d . . . . .
H21 H 0.6495 1.0013 -0.1015 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8189(2) 0.9384(2) -0.06417(16) 0.0257(5) Uani 1 1 d . . . . .
H22 H 0.8657 1.0117 -0.0958 0.031 Uiso 1 1 calc R U . . .
C23 C 0.8843(2) 0.8361(2) -0.01426(15) 0.0202(4) Uani 1 1 d . . . . .
C24 C 1.0173(2) 0.8399(2) -0.01565(15) 0.0211(4) Uani 1 1 d . . . . .
H24 H 1.0627 0.9145 -0.0458 0.025 Uiso 1 1 calc R U . . .
C25 C 1.0856(2) 0.7378(2) 0.02582(15) 0.0204(4) Uani 1 1 d . . . . .
C26 C 1.2237(2) 0.7401(2) 0.01677(17) 0.0264(5) Uani 1 1 d . . . . .
H26 H 1.2696 0.8132 -0.0167 0.032 Uiso 1 1 calc R U . . .
C27 C 1.2902(2) 0.6397(2) 0.05508(18) 0.0307(5) Uani 1 1 d . . . . .
H27 H 1.3822 0.6426 0.0476 0.037 Uiso 1 1 calc R U . . .
C28 C 1.2231(2) 0.5303(2) 0.10628(17) 0.0278(5) Uani 1 1 d . . . . .
H28 H 1.2703 0.4604 0.1335 0.033 Uiso 1 1 calc R U . . .
C29 C 1.0917(2) 0.5246(2) 0.11670(16) 0.0238(5) Uani 1 1 d . . . . .
H29 H 1.0485 0.4507 0.1520 0.029 Uiso 1 1 calc R U . . .
C30 C 1.0163(2) 0.6271(2) 0.07594(15) 0.0196(4) Uani 1 1 d . . . . .
C31 C 0.8070(2) 0.5063(2) 0.13288(15) 0.0206(4) Uani 1 1 d . . . . .
H31A H 0.7308 0.5002 0.1042 0.025 Uiso 1 1 calc R U . . .
H31B H 0.8643 0.4335 0.1258 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6440(2) 0.52241(19) 0.28479(15) 0.0202(4) Uani 1 1 d . . . . .
H32 H 0.5669 0.5410 0.2596 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2570(2) 0.4748(2) 0.39997(15) 0.0222(5) Uani 1 1 d . . . . .
C34 C 0.1328(2) 0.4643(2) 0.37313(19) 0.0317(5) Uani 1 1 d . . . . .
H34A H 0.1482 0.4433 0.3105 0.048 Uiso 1 1 calc R U . . .
H34B H 0.0851 0.5432 0.3705 0.048 Uiso 1 1 calc R U . . .
H34C H 0.0814 0.3992 0.4203 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5593(2) -0.1584(2) 0.22068(17) 0.0277(5) Uani 1 1 d . . . . .
C36 C 0.6762(3) -0.0862(2) 0.20322(19) 0.0341(6) Uani 1 1 d . . . . .
H36A H 0.7241 -0.0831 0.1382 0.051 Uiso 1 1 calc R U . . .
H36B H 0.7313 -0.1247 0.2484 0.051 Uiso 1 1 calc R U . . .
H36C H 0.6521 -0.0020 0.2113 0.051 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
Fe1 N4 2.1313(18) . ?
Fe1 N4 2.1314(18) 2_666 ?
Fe1 N8 2.1653(18) . ?
Fe1 N8 2.1653(18) 2_666 ?
Fe1 N9 2.1288(19) . ?
Fe1 N9 2.1289(19) 2_666 ?
Cl1 O1 1.421(2) . ?
Cl1 O2 1.4281(18) . ?
Cl1 O3 1.4325(17) . ?
Cl1 O4 1.435(2) . ?
N1 N2 1.355(2) . ?
N1 C15 1.476(3) . ?
N1 C16 1.328(3) . ?
N2 N3 1.292(3) . ?
N3 N4 1.352(2) . ?
N4 C16 1.318(3) . ?
N5 N6 1.356(2) . ?
N5 C31 1.475(3) . ?
N5 C32 1.333(3) . ?
N6 N7 1.292(3) . ?
N7 N8 1.372(2) . ?
N8 C32 1.310(3) . ?
N9 C33 1.142(3) . ?
N10 C35 1.142(3) . ?
C1 C2 1.526(3) . ?
C1 C8 1.631(3) 2_576 ?
C1 C14 1.534(3) . ?
C1 C15 1.534(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.406(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C7 C8 1.510(3) . ?
C8 C1 1.631(3) 2_576 ?
C8 H8 1.0000 . ?
C8 C9 1.516(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.404(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 C18 1.411(3) . ?
C17 C30 1.415(3) . ?
C17 C31 1.513(3) . ?
C18 C19 1.436(3) . ?
C18 C23 1.435(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.413(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.354(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.428(3) . ?
C23 C24 1.394(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C25 C26 1.429(3) . ?
C25 C30 1.435(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.353(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.418(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.360(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.435(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 0.9500 . ?
C33 C34 1.455(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.451(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
N4 Fe1 N4 180.0 . 2_666 ?
N4 Fe1 N8 88.35(6) . 2_666 ?
N4 Fe1 N8 91.65(6) 2_666 2_666 ?
N4 Fe1 N8 91.65(6) . . ?
N4 Fe1 N8 88.35(6) 2_666 . ?
N8 Fe1 N8 180.0 . 2_666 ?
N9 Fe1 N4 91.69(7) 2_666 . ?
N9 Fe1 N4 91.69(7) . 2_666 ?
N9 Fe1 N4 88.31(7) 2_666 2_666 ?
N9 Fe1 N4 88.31(7) . . ?
N9 Fe1 N8 88.05(7) 2_666 . ?
N9 Fe1 N8 91.95(7) . . ?
N9 Fe1 N8 88.05(7) . 2_666 ?
N9 Fe1 N8 91.94(7) 2_666 2_666 ?
N9 Fe1 N9 180.00(7) . 2_666 ?
O1 Cl1 O2 109.79(14) . . ?
O1 Cl1 O3 109.86(12) . . ?
O1 Cl1 O4 110.11(16) . . ?
O2 Cl1 O3 108.99(12) . . ?
O2 Cl1 O4 107.99(12) . . ?
O3 Cl1 O4 110.07(11) . . ?
N2 N1 C15 118.72(16) . . ?
C16 N1 N2 107.99(17) . . ?
C16 N1 C15 133.29(17) . . ?
N3 N2 N1 106.94(16) . . ?
N2 N3 N4 109.95(16) . . ?
N3 N4 Fe1 124.53(13) . . ?
C16 N4 Fe1 128.87(14) . . ?
C16 N4 N3 106.60(17) . . ?
N6 N5 C31 120.95(17) . . ?
C32 N5 N6 108.10(17) . . ?
C32 N5 C31 130.94(18) . . ?
N7 N6 N5 107.05(17) . . ?
N6 N7 N8 109.58(17) . . ?
N7 N8 Fe1 122.17(13) . . ?
C32 N8 Fe1 130.60(15) . . ?
C32 N8 N7 106.48(17) . . ?
C33 N9 Fe1 165.94(18) . . ?
C2 C1 C8 109.73(16) . 2_576 ?
C2 C1 C14 108.49(16) . . ?
C2 C1 C15 112.85(16) . . ?
C14 C1 C8 109.56(15) . 2_576 ?
C15 C1 C8 103.40(15) . 2_576 ?
C15 C1 C14 112.68(17) . . ?
C3 C2 C1 124.22(18) . . ?
C3 C2 C7 119.21(19) . . ?
C7 C2 C1 116.48(17) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.34(19) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.95(19) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.27(19) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C8 118.18(18) . . ?
C6 C7 C2 119.99(19) . . ?
C6 C7 C8 121.82(18) . . ?
C1 C8 H8 107.6 2_576 . ?
C7 C8 C1 112.39(16) . 2_576 ?
C7 C8 H8 107.6 . . ?
C7 C8 C9 108.86(16) . . ?
C9 C8 C1 112.64(16) . 2_576 ?
C9 C8 H8 107.6 . . ?
C10 C9 C8 122.24(18) . . ?
C10 C9 C14 119.87(19) . . ?
C14 C9 C8 117.88(18) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.60(19) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.91(19) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C1 116.59(18) . . ?
C13 C14 C1 124.36(18) . . ?
C13 C14 C9 119.04(19) . . ?
N1 C15 C1 114.98(16) . . ?
N1 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C1 C15 H15A 108.5 . . ?
C1 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N1 C16 H16 125.7 . . ?
N4 C16 N1 108.52(18) . . ?
N4 C16 H16 125.7 . . ?
C18 C17 C30 120.60(19) . . ?
C18 C17 C31 119.84(19) . . ?
C30 C17 C31 119.55(19) . . ?
C17 C18 C19 123.8(2) . . ?
C17 C18 C23 119.42(19) . . ?
C23 C18 C19 116.8(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 119.8(2) . . ?
C24 C23 C18 119.3(2) . . ?
C24 C23 C22 120.9(2) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(2) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 121.2(2) . . ?
C24 C25 C30 119.3(2) . . ?
C26 C25 C30 119.4(2) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.9(2) . . ?
C30 C29 H29 119.1 . . ?
C17 C30 C25 119.3(2) . . ?
C17 C30 C29 123.8(2) . . ?
C25 C30 C29 116.9(2) . . ?
N5 C31 C17 112.01(17) . . ?
N5 C31 H31A 109.2 . . ?
N5 C31 H31B 109.2 . . ?
C17 C31 H31A 109.2 . . ?
C17 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N5 C32 H32 125.6 . . ?
N8 C32 N5 108.79(19) . . ?
N8 C32 H32 125.6 . . ?
N9 C33 C34 178.0(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N10 C35 C36 179.1(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Fe1 N4 C16 N1 179.01(13) . . . . ?
Fe1 N8 C32 N5 -170.35(14) . . . . ?
N1 N2 N3 N4 -0.2(2) . . . . ?
N2 N1 C15 C1 -168.63(17) . . . . ?
N2 N1 C16 N4 -0.1(2) . . . . ?
N2 N3 N4 Fe1 -178.94(13) . . . . ?
N2 N3 N4 C16 0.1(2) . . . . ?
N3 N4 C16 N1 0.0(2) . . . . ?
N5 N6 N7 N8 0.1(2) . . . . ?
N6 N5 C31 C17 -76.3(2) . . . . ?
N6 N5 C32 N8 0.4(2) . . . . ?
N6 N7 N8 Fe1 171.18(14) . . . . ?
N6 N7 N8 C32 0.1(2) . . . . ?
N7 N8 C32 N5 -0.3(2) . . . . ?
C1 C2 C3 C4 178.02(19) . . . . ?
C1 C2 C7 C6 -177.10(18) . . . . ?
C1 C2 C7 C8 1.4(3) . . . . ?
C1 C8 C9 C10 -97.6(2) 2_576 . . . ?
C1 C8 C9 C14 82.0(2) 2_576 . . . ?
C2 C1 C14 C9 44.7(2) . . . . ?
C2 C1 C14 C13 -136.5(2) . . . . ?
C2 C1 C15 N1 57.6(2) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C2 C7 C8 C1 -82.5(2) . . . 2_576 ?
C2 C7 C8 C9 43.0(2) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C3 C2 C7 C8 178.09(18) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C2 -0.7(3) . . . . ?
C5 C6 C7 C8 -179.13(18) . . . . ?
C6 C7 C8 C1 95.9(2) . . . 2_576 ?
C6 C7 C8 C9 -138.61(19) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
C7 C8 C9 C10 137.02(19) . . . . ?
C7 C8 C9 C14 -43.3(2) . . . . ?
C8 C1 C2 C3 -102.0(2) 2_576 . . . ?
C8 C1 C2 C7 74.5(2) 2_576 . . . ?
C8 C1 C14 C9 -75.1(2) 2_576 . . . ?
C8 C1 C14 C13 103.7(2) 2_576 . . . ?
C8 C1 C15 N1 176.12(16) 2_576 . . . ?
C8 C9 C10 C11 179.63(18) . . . . ?
C8 C9 C14 C1 -0.5(3) . . . . ?
C8 C9 C14 C13 -179.35(18) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C9 C14 C1 179.18(18) . . . . ?
C10 C9 C14 C13 0.3(3) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C1 -179.49(19) . . . . ?
C12 C13 C14 C9 -0.7(3) . . . . ?
C14 C1 C2 C3 138.3(2) . . . . ?
C14 C1 C2 C7 -45.1(2) . . . . ?
C14 C1 C15 N1 -65.7(2) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
C15 N1 N2 N3 179.75(17) . . . . ?
C15 N1 C16 N4 -179.6(2) . . . . ?
C15 C1 C2 C3 12.7(3) . . . . ?
C15 C1 C2 C7 -170.74(17) . . . . ?
C15 C1 C14 C9 170.40(17) . . . . ?
C15 C1 C14 C13 -10.8(3) . . . . ?
C16 N1 N2 N3 0.2(2) . . . . ?
C16 N1 C15 C1 10.8(3) . . . . ?
C17 C18 C19 C20 -177.2(2) . . . . ?
C17 C18 C23 C22 177.56(19) . . . . ?
C17 C18 C23 C24 0.7(3) . . . . ?
C18 C17 C30 C25 1.3(3) . . . . ?
C18 C17 C30 C29 -176.6(2) . . . . ?
C18 C17 C31 N5 -94.0(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C23 C24 C25 2.2(3) . . . . ?
C19 C18 C23 C22 -0.5(3) . . . . ?
C19 C18 C23 C24 -177.39(19) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C22 C23 C18 -0.3(3) . . . . ?
C21 C22 C23 C24 176.5(2) . . . . ?
C22 C23 C24 C25 -174.6(2) . . . . ?
C23 C18 C19 C20 0.8(3) . . . . ?
C23 C24 C25 C26 174.7(2) . . . . ?
C23 C24 C25 C30 -3.4(3) . . . . ?
C24 C25 C26 C27 -178.3(2) . . . . ?
C24 C25 C30 C17 1.6(3) . . . . ?
C24 C25 C30 C29 179.64(19) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C25 C30 C17 -176.5(2) . . . . ?
C26 C25 C30 C29 1.6(3) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C17 176.1(2) . . . . ?
C28 C29 C30 C25 -1.8(3) . . . . ?
C30 C17 C18 C19 175.5(2) . . . . ?
C30 C17 C18 C23 -2.4(3) . . . . ?
C30 C17 C31 N5 87.3(2) . . . . ?
C30 C25 C26 C27 -0.3(3) . . . . ?
C31 N5 N6 N7 -179.21(18) . . . . ?
C31 N5 C32 N8 179.15(19) . . . . ?
C31 C17 C18 C19 -3.1(3) . . . . ?
C31 C17 C18 C23 178.90(18) . . . . ?
C31 C17 C30 C25 179.96(18) . . . . ?
C31 C17 C30 C29 2.0(3) . . . . ?
C32 N5 N6 N7 -0.3(2) . . . . ?
C32 N5 C31 C17 105.1(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '45.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   15.4
_STOE_evaluation_integration_B   0.4
_STOE_evaluation_integration_EMS 0.037
_STOE_evaluation_LANA_BIS_l_even_max 4
_STOE_evaluation_LANA_BIS_l_odd_max 1
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 96.1
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 141.3
_STOE_evaluation_LANA_max_2theta_desired 141.3
_STOE_evaluation_LANA_mean_redundancy 3.6
_STOE_evaluation_LANA_number_refls_after_OR 21824
_STOE_evaluation_LANA_number_refls_outliers 6204
_STOE_evaluation_LANA_number_refls_total 28028
_STOE_evaluation_LANA_number_refls_unique 6017
_STOE_evaluation_LANA_number_refls_written 21824
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.0   28.2   43.4   58.6   73.8   89.0  104.2  119.4  134.6
#----------------------------------------------------------------------------
<Resolution>    5.64   3.00   2.03   1.53   1.28   1.09   0.97   0.90   0.84
N(total)         139    413   1298   3042   5905   6432   4276   4471   2052
<Redundancy>     2.4    2.1    2.7    3.7    5.3    4.8    3.1    3.3    2.2
Complet. [%%]    95.6   98.2  100.0   99.8  100.0   99.7   97.8   96.9   81.2
<I/sigma>      461.6  248.8   95.3   49.1   32.0   23.3   18.4   13.7   13.4
R(int)         0.039  0.021  0.019  0.018  0.021  0.025  0.030  0.041  0.057
#----------------------------------------------------------------------------
;
_STOE_measurement_max_exposure_per_frame '20.0 s'
_STOE_measurement_mean_exposure_per_frame '20.0 s'
_STOE_measurement_min_exposure_per_frame '20.0 s'
_STOE_measurement_total_exposure_time '18.5 h'
_STOE_measurement_total_frame_number 3330
_STOE_measurement_total_run_number 42
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_L2_s2_MeOH
_database_code_depnum_ccdc_archive 'CCDC 2427606'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_L2_s2_MeOH          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.957 Why?  
RESPONSE: It is difficult to reach full completeness with CuKalpha
and triclinic crystals on our diffractometer. A data:parameter ratio
of 12 is certainly adequate.
;
# end Validation Reply Form


_audit_creation_date             2024-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec141 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H4 O), C32 H24 N8'
_chemical_formula_sum            'C34 H32 N8 O2'
_chemical_formula_weight         584.67
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      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                   8.1947(8)
_cell_length_b                   9.5350(9)
_cell_length_c                   10.8960(11)
_cell_angle_alpha                114.584(7)
_cell_angle_beta                 107.805(7)
_cell_angle_gamma                93.255(8)
_cell_volume                     720.28(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11296
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      4.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8615
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.740
_diffrn_reflns_theta_min         4.790
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
 2472 frames, detector distance = 45 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1864
_reflns_number_total             2500
_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       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.067
_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)+(0.0804P)²+0.8234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1866
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
O1 O 0.0758(3) 0.4100(3) 0.2554(2) 0.0446(6) Uani 1 1 d . . . . .
H1 H 0.1823 0.4286 0.2670 0.067 Uiso 1 1 calc R U . . .
C17 C -0.0229(5) 0.3090(5) 0.1081(4) 0.0539(10) Uani 1 1 d . . . . .
H17A H -0.0130 0.3619 0.0498 0.081 Uiso 1 1 calc R U . . .
H17B H -0.1463 0.2829 0.0955 0.081 Uiso 1 1 calc R U . . .
H17C H 0.0219 0.2119 0.0769 0.081 Uiso 1 1 calc R U . . .
N1 N 0.7244(3) 0.5662(3) 0.4101(3) 0.0347(6) Uani 1 1 d . . . . .
N2 N 0.7006(4) 0.4085(3) 0.3620(3) 0.0420(7) Uani 1 1 d . . . . .
N3 N 0.5325(4) 0.3545(3) 0.3114(3) 0.0427(7) Uani 1 1 d . . . . .
N4 N 0.4454(4) 0.4736(3) 0.3256(3) 0.0396(7) Uani 1 1 d . . . . .
C1 C 0.9161(4) 0.8245(3) 0.4759(3) 0.0340(7) Uani 1 1 d . . . . .
C2 C 0.8276(4) 0.8170(3) 0.3266(3) 0.0334(7) Uani 1 1 d . . . . .
C3 C 0.7715(4) 0.6789(4) 0.1958(3) 0.0378(8) Uani 1 1 d . . . . .
H3 H 0.7883 0.5812 0.1958 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6914(4) 0.6832(4) 0.0656(4) 0.0428(8) Uani 1 1 d . . . . .
H4 H 0.6520 0.5880 -0.0226 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6683(4) 0.8252(4) 0.0631(4) 0.0426(8) Uani 1 1 d . . . . .
H5 H 0.6126 0.8275 -0.0262 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7274(4) 0.9637(4) 0.1923(3) 0.0384(8) Uani 1 1 d . . . . .
H6 H 0.7129 1.0615 0.1914 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8076(4) 0.9604(4) 0.3230(3) 0.0343(7) Uani 1 1 d . . . . .
C8 C 0.8741(4) 1.1094(4) 0.4661(3) 0.0343(7) Uani 1 1 d . . . . .
H8 H 0.8147 1.1924 0.4502 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8168(4) 1.0787(3) 0.5732(3) 0.0340(7) Uani 1 1 d . . . . .
C10 C 0.7473(4) 1.1855(4) 0.6640(3) 0.0384(8) Uani 1 1 d . . . . .
H10 H 0.7380 1.2834 0.6619 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6912(4) 1.1512(4) 0.7579(4) 0.0415(8) Uani 1 1 d . . . . .
H11 H 0.6403 1.2239 0.8177 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7093(4) 1.0107(4) 0.7645(4) 0.0389(8) Uani 1 1 d . . . . .
H12 H 0.6701 0.9864 0.8283 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7848(4) 0.9053(4) 0.6774(3) 0.0368(7) Uani 1 1 d . . . . .
H13 H 0.8012 0.8110 0.6852 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8367(4) 0.9353(3) 0.5793(3) 0.0338(7) Uani 1 1 d . . . . .
C15 C 0.9035(4) 0.6609(4) 0.4705(3) 0.0346(7) Uani 1 1 d . . . . .
H15A H 0.9705 0.6010 0.4121 0.042 Uiso 1 1 calc R U . . .
H15B H 0.9609 0.6744 0.5701 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5683(4) 0.6030(4) 0.3865(3) 0.0392(8) Uani 1 1 d . . . . .
H16 H 0.5478 0.7065 0.4097 0.047 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
O1 H1 0.8400 . ?
O1 C17 1.411(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1 N2 1.350(4) . ?
N1 C15 1.472(4) . ?
N1 C16 1.323(4) . ?
N2 N3 1.298(4) . ?
N3 N4 1.355(4) . ?
N4 C16 1.322(4) . ?
C1 C2 1.534(4) . ?
C1 C8 1.623(4) 2_776 ?
C1 C14 1.531(4) . ?
C1 C15 1.532(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.402(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(5) . ?
C7 C8 1.515(4) . ?
C8 C1 1.623(4) 2_776 ?
C8 H8 1.0000 . ?
C8 C9 1.506(4) . ?
C9 C10 1.383(5) . ?
C9 C14 1.412(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?

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
C17 O1 H1 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 N1 C15 119.2(3) . . ?
C16 N1 N2 108.0(3) . . ?
C16 N1 C15 132.7(3) . . ?
N3 N2 N1 106.5(3) . . ?
N2 N3 N4 110.6(2) . . ?
C16 N4 N3 105.4(3) . . ?
C2 C1 C8 109.8(2) . 2_776 ?
C14 C1 C2 107.8(3) . . ?
C14 C1 C8 110.2(2) . 2_776 ?
C14 C1 C15 113.0(3) . . ?
C15 C1 C2 112.6(2) . . ?
C15 C1 C8 103.2(2) . 2_776 ?
C3 C2 C1 124.5(3) . . ?
C3 C2 C7 118.5(3) . . ?
C7 C2 C1 117.0(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C8 117.5(3) . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 C8 121.9(3) . . ?
C1 C8 H8 107.4 2_776 . ?
C7 C8 C1 112.8(2) . 2_776 ?
C7 C8 H8 107.4 . . ?
C9 C8 C1 113.2(2) . 2_776 ?
C9 C8 C7 108.5(2) . . ?
C9 C8 H8 107.4 . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 C14 119.9(3) . . ?
C14 C9 C8 117.8(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C1 116.6(3) . . ?
C13 C14 C1 124.9(3) . . ?
C13 C14 C9 118.5(3) . . ?
N1 C15 C1 115.4(3) . . ?
N1 C15 H15A 108.4 . . ?
N1 C15 H15B 108.4 . . ?
C1 C15 H15A 108.4 . . ?
C1 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
N1 C16 H16 125.3 . . ?
N4 C16 N1 109.5(3) . . ?
N4 C16 H16 125.3 . . ?

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
N1 N2 N3 N4 -0.1(3) . . . . ?
N2 N1 C15 C1 160.8(3) . . . . ?
N2 N1 C16 N4 0.5(4) . . . . ?
N2 N3 N4 C16 0.4(4) . . . . ?
N3 N4 C16 N1 -0.5(4) . . . . ?
C1 C2 C3 C4 179.5(3) . . . . ?
C1 C2 C7 C6 -179.4(3) . . . . ?
C1 C2 C7 C8 -0.3(4) . . . . ?
C1 C8 C9 C10 98.5(3) 2_776 . . . ?
C1 C8 C9 C14 -81.3(3) 2_776 . . . ?
C2 C1 C14 C9 -44.8(3) . . . . ?
C2 C1 C14 C13 135.6(3) . . . . ?
C2 C1 C15 N1 -57.1(4) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C7 C8 C1 81.5(3) . . . 2_776 ?
C2 C7 C8 C9 -44.7(4) . . . . ?
C3 C2 C7 C6 2.6(4) . . . . ?
C3 C2 C7 C8 -178.3(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C2 -1.1(5) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C6 C7 C8 C1 -99.4(3) . . . 2_776 ?
C6 C7 C8 C9 134.4(3) . . . . ?
C7 C2 C3 C4 -2.6(5) . . . . ?
C7 C8 C9 C10 -135.6(3) . . . . ?
C7 C8 C9 C14 44.7(4) . . . . ?
C8 C1 C2 C3 102.6(3) 2_776 . . . ?
C8 C1 C2 C7 -75.3(3) 2_776 . . . ?
C8 C1 C14 C9 75.2(3) 2_776 . . . ?
C8 C1 C14 C13 -104.5(3) 2_776 . . . ?
C8 C1 C15 N1 -175.5(2) 2_776 . . . ?
C8 C9 C10 C11 178.0(3) . . . . ?
C8 C9 C14 C1 0.2(4) . . . . ?
C8 C9 C14 C13 179.9(3) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
C10 C9 C14 C1 -179.5(3) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C14 -2.5(5) . . . . ?
C12 C13 C14 C1 -178.1(3) . . . . ?
C12 C13 C14 C9 2.2(4) . . . . ?
C14 C1 C2 C3 -137.2(3) . . . . ?
C14 C1 C2 C7 44.9(3) . . . . ?
C14 C1 C15 N1 65.5(3) . . . . ?
C14 C9 C10 C11 -2.2(4) . . . . ?
C15 N1 N2 N3 -178.3(3) . . . . ?
C15 N1 C16 N4 178.1(3) . . . . ?
C15 C1 C2 C3 -11.8(4) . . . . ?
C15 C1 C2 C7 170.3(3) . . . . ?
C15 C1 C14 C9 -170.0(3) . . . . ?
C15 C1 C14 C13 10.4(4) . . . . ?
C16 N1 N2 N3 -0.2(3) . . . . ?
C16 N1 C15 C1 -16.7(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '45.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   19.3
_STOE_evaluation_integration_B   3.4
_STOE_evaluation_integration_EMS 0.037
_STOE_evaluation_LANA_BIS_l_even_max 4
_STOE_evaluation_LANA_BIS_l_odd_max 1
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 95.6
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 4
_STOE_evaluation_LANA_max_2theta_available 135.5
_STOE_evaluation_LANA_max_2theta_desired 135.5
_STOE_evaluation_LANA_mean_redundancy 3.4
_STOE_evaluation_LANA_number_refls_after_OR 8615
_STOE_evaluation_LANA_number_refls_outliers 341
_STOE_evaluation_LANA_number_refls_total 8956
_STOE_evaluation_LANA_number_refls_unique 2500
_STOE_evaluation_LANA_number_refls_written 8615
_STOE_evaluation_LANA_OR_c1      0.100
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      2.0
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          15.7   29.9   44.1   58.3   72.5   86.7  100.9  115.1  129.3
#----------------------------------------------------------------------------
<Resolution>    5.24   2.87   2.01   1.55   1.31   1.12   0.99   0.92   0.86
N(total)          40    125    478   1216   1717   1950   1341   1385    704
<Redundancy>     1.8    1.6    2.8    4.6    4.9    4.4    2.9    3.0    2.1
Complet. [%%]    95.7   91.6  100.0   99.2   99.7   99.8   97.2   97.0   81.3
<I/sigma>      390.0  207.9   85.9   33.1   21.1   16.5    8.3    5.5    4.5
R(int)         0.015  0.032  0.041  0.059  0.066  0.078  0.133  0.170  0.186
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     100K
_STOE_measurement_max_exposure_per_frame '30.0 s'
_STOE_measurement_mean_exposure_per_frame '30.0 s'
_STOE_measurement_min_exposure_per_frame '30.0 s'
_STOE_measurement_total_exposure_time '20.6 h'
_STOE_measurement_total_frame_number 2472
_STOE_measurement_total_run_number 33
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_L1_p1
_database_code_depnum_ccdc_archive 'CCDC 2427602'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c185 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 N4'
_chemical_formula_sum            'C16 H12 N4'
_chemical_formula_weight         260.30
_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 0.0181 0.0091 '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 0.0311 0.0180 '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      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                   5.3803(5)
_cell_length_b                   14.8209(13)
_cell_length_c                   16.6040(14)
_cell_angle_alpha                108.530(7)
_cell_angle_beta                 96.770(7)
_cell_angle_gamma                91.608(7)
_cell_volume                     1243.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.56
_cell_measurement_theta_min      22.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8027
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.050
_diffrn_reflns_theta_min         3.153
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
 3936 frames, detector distance = 65 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5553
_reflns_number_total             8027
_reflns_special_details          
;
 _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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.078
_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)+(0.1226P)²+2.8525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2761
_refine_ls_wR_factor_ref         0.3000
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.470(3)
 0.530(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C32(H32)
;
_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
N1 N 0.3181(8) 0.0527(3) 0.6037(3) 0.0317(11) Uani 1 1 d . . . . .
N2 N 0.5656(8) 0.0597(4) 0.6004(3) 0.0369(12) Uani 1 1 d . . . . .
N3 N 0.6015(8) 0.1226(4) 0.5630(3) 0.0359(11) Uani 1 1 d . . . . .
N4 N 0.3829(8) 0.1576(4) 0.5416(3) 0.0373(12) Uani 1 1 d . . . . .
C1 C 0.3174(10) 0.0102(4) 0.7357(4) 0.0332(13) Uani 1 1 d . . . . .
C2 C 0.5222(10) -0.0385(4) 0.7595(4) 0.0313(12) Uani 1 1 d . . . . .
C3 C 0.6449(10) -0.1077(4) 0.6994(4) 0.0358(13) Uani 1 1 d . . . . .
H3 H 0.5893 -0.1225 0.6412 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8411(11) -0.1528(4) 0.7246(4) 0.0403(14) Uani 1 1 d . . . . .
H4 H 0.9184 -0.1972 0.6837 0.048 Uiso 1 1 calc R U . . .
C5 C 0.9280(11) -0.1326(5) 0.8123(5) 0.0437(16) Uani 1 1 d . . . . .
H5 H 1.0601 -0.1647 0.8290 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8206(11) -0.0670(5) 0.8722(4) 0.0422(15) Uani 1 1 d . . . . .
H6 H 0.8809 -0.0538 0.9299 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6149(10) -0.0173(4) 0.8482(4) 0.0378(14) Uani 1 1 d . . . . .
C8 C 0.5055(11) 0.0519(4) 0.9092(4) 0.0391(14) Uani 1 1 d . . . . .
H8 H 0.5659 0.0649 0.9668 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3099(11) 0.1020(4) 0.8871(4) 0.0362(13) Uani 1 1 d . . . . .
C10 C 0.1991(13) 0.1728(5) 0.9505(4) 0.0459(16) Uani 1 1 d . . . . .
H10 H 0.2627 0.1874 1.0081 0.055 Uiso 1 1 calc R U . . .
C11 C 0.0005(13) 0.2191(5) 0.9274(5) 0.0481(17) Uani 1 1 d . . . . .
H11 H -0.0711 0.2646 0.9692 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0948(12) 0.1982(5) 0.8409(5) 0.0452(16) Uani 1 1 d . . . . .
H12 H -0.2298 0.2300 0.8257 0.054 Uiso 1 1 calc R U . . .
C13 C 0.0068(11) 0.1324(4) 0.7790(4) 0.0382(14) Uani 1 1 d . . . . .
H13 H -0.0592 0.1206 0.7220 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2125(10) 0.0802(4) 0.7984(4) 0.0341(13) Uani 1 1 d . . . . .
C15 C 0.2124(10) -0.0128(4) 0.6431(4) 0.0325(12) Uani 1 1 d . . . . .
H15A H 0.2474 -0.0776 0.6120 0.039 Uiso 1 1 calc R U . . .
H15B H 0.0316 -0.0097 0.6385 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2083(10) 0.1128(4) 0.5676(4) 0.0338(13) Uani 1 1 d . . . . .
H16 H 0.0375 0.1216 0.5616 0.041 Uiso 1 1 calc R U . . .
N5 N 0.8027(8) 0.4049(4) 0.5516(3) 0.0327(11) Uani 1 1 d . . . . .
N6 N 1.0468(8) 0.4098(4) 0.5389(3) 0.0370(12) Uani 1 1 d . . . . .
N7 N 1.0860(9) 0.3275(4) 0.4863(3) 0.0392(12) Uani 1 1 d . . . . .
N8 N 0.8775(9) 0.2680(4) 0.4643(4) 0.0429(13) Uani 1 1 d . . . . .
C17 C 0.7918(10) 0.5031(4) 0.7026(4) 0.0323(12) Uani 1 1 d . . . . .
C18 C 1.0048(10) 0.5676(4) 0.7412(4) 0.0322(12) Uani 1 1 d . . . . .
C19 C 1.1434(10) 0.6131(4) 0.6939(4) 0.0361(13) Uani 1 1 d . . . . .
H19 H 1.0906 0.6023 0.6361 0.043 Uiso 1 1 calc R U . . .
C20 C 1.3508(11) 0.6718(4) 0.7335(4) 0.0405(14) Uani 1 1 d . . . . .
H20 H 1.4375 0.7008 0.7019 0.049 Uiso 1 1 calc R U . . .
C21 C 1.4372(11) 0.6899(4) 0.8197(4) 0.0382(14) Uani 1 1 d . . . . .
H21 H 1.5807 0.7301 0.8448 0.046 Uiso 1 1 calc R U . . .
C22 C 1.3132(11) 0.6492(4) 0.8675(4) 0.0380(14) Uani 1 1 d . . . . .
H22 H 1.3723 0.6619 0.9253 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0929(10) 0.5869(4) 0.8300(4) 0.0343(13) Uani 1 1 d . . . . .
C24 C 0.9599(11) 0.5443(4) 0.8774(4) 0.0378(14) Uani 1 1 d . . . . .
H24 H 1.0133 0.5590 0.9358 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7543(10) 0.4818(4) 0.8414(4) 0.0336(13) Uani 1 1 d . . . . .
C26 C 0.6194(11) 0.4394(5) 0.8912(4) 0.0393(14) Uani 1 1 d . . . . .
H26 H 0.6721 0.4552 0.9497 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4188(11) 0.3772(5) 0.8558(4) 0.0407(15) Uani 1 1 d . . . . .
H27 H 0.3332 0.3513 0.8897 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3383(12) 0.3515(5) 0.7663(4) 0.0437(15) Uani 1 1 d . . . . .
H28 H 0.2024 0.3072 0.7417 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4563(11) 0.3905(4) 0.7163(4) 0.0381(14) Uani 1 1 d . . . . .
H29 H 0.3989 0.3731 0.6580 0.046 Uiso 1 1 calc R U . . .
C30 C 0.6683(11) 0.4581(4) 0.7518(4) 0.0353(13) Uani 1 1 d . . . . .
C31 C 0.6927(10) 0.4852(4) 0.6093(4) 0.0333(13) Uani 1 1 d . . . . .
H31A H 0.5120 0.4728 0.6011 0.040 Uiso 1 1 calc R U . . .
H31B H 0.7284 0.5422 0.5946 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7042(11) 0.3170(4) 0.5049(4) 0.0397(14) Uani 1 1 d . . . . .
H32 H 0.5393 0.2943 0.5019 0.048 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
N1 N2 1.342(6) . ?
N1 C15 1.469(7) . ?
N1 C16 1.337(7) . ?
N2 N3 1.295(7) . ?
N3 N4 1.354(6) . ?
N4 C16 1.324(7) . ?
C1 C2 1.419(8) . ?
C1 C14 1.401(8) . ?
C1 C15 1.500(9) . ?
C2 C3 1.424(8) . ?
C2 C7 1.427(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.433(9) . ?
C7 C8 1.392(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(9) . ?
C9 C10 1.429(9) . ?
C9 C14 1.433(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.353(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.431(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
N5 N6 1.358(6) . ?
N5 C31 1.461(7) . ?
N5 C32 1.342(8) . ?
N6 N7 1.295(7) . ?
N7 N8 1.346(7) . ?
N8 C32 1.314(8) . ?
C17 C18 1.419(8) . ?
C17 C30 1.415(8) . ?
C17 C31 1.515(8) . ?
C18 C19 1.439(8) . ?
C18 C23 1.428(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.358(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.430(8) . ?
C23 C24 1.399(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(9) . ?
C25 C26 1.433(8) . ?
C25 C30 1.431(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.345(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.421(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.354(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.434(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 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
N2 N1 C15 120.5(4) . . ?
C16 N1 N2 108.5(4) . . ?
C16 N1 C15 131.0(4) . . ?
N3 N2 N1 106.3(4) . . ?
N2 N3 N4 111.2(4) . . ?
C16 N4 N3 105.3(5) . . ?
C2 C1 C15 120.1(5) . . ?
C14 C1 C2 120.3(6) . . ?
C14 C1 C15 119.6(5) . . ?
C1 C2 C3 123.6(5) . . ?
C1 C2 C7 119.2(5) . . ?
C3 C2 C7 117.2(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.9(6) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(6) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.2(6) . . ?
C8 C7 C2 119.3(6) . . ?
C8 C7 C6 121.5(6) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(6) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 121.8(6) . . ?
C8 C9 C14 118.8(6) . . ?
C10 C9 C14 119.4(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(7) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.2(6) . . ?
C14 C13 H13 118.9 . . ?
C1 C14 C9 120.0(6) . . ?
C1 C14 C13 123.3(6) . . ?
C13 C14 C9 116.7(5) . . ?
N1 C15 C1 112.3(5) . . ?
N1 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C1 C15 H15A 109.1 . . ?
C1 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 H16 125.7 . . ?
N4 C16 N1 108.7(5) . . ?
N4 C16 H16 125.7 . . ?
N6 N5 C31 121.6(5) . . ?
C32 N5 N6 107.3(5) . . ?
C32 N5 C31 131.1(5) . . ?
N7 N6 N5 106.4(4) . . ?
N6 N7 N8 111.2(5) . . ?
C32 N8 N7 105.8(5) . . ?
C18 C17 C31 119.5(5) . . ?
C30 C17 C18 120.2(5) . . ?
C30 C17 C31 120.3(5) . . ?
C17 C18 C19 122.8(5) . . ?
C17 C18 C23 119.5(5) . . ?
C23 C18 C19 117.7(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 121.9(6) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.1(5) . . ?
C24 C23 C18 118.8(5) . . ?
C24 C23 C22 122.1(6) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.6(6) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 121.8(6) . . ?
C24 C25 C30 119.8(5) . . ?
C30 C25 C26 118.4(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.9(6) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(6) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.1(6) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(6) . . ?
C30 C29 H29 119.5 . . ?
C17 C30 C25 119.1(5) . . ?
C17 C30 C29 123.0(5) . . ?
C25 C30 C29 117.9(5) . . ?
N5 C31 C17 112.7(5) . . ?
N5 C31 H31A 109.1 . . ?
N5 C31 H31B 109.1 . . ?
C17 C31 H31A 109.1 . . ?
C17 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N5 C32 H32 125.4 . . ?
N8 C32 N5 109.3(5) . . ?
N8 C32 H32 125.4 . . ?

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
N1 N2 N3 N4 0.1(6) . . . . ?
N2 N1 C15 C1 60.3(6) . . . . ?
N2 N1 C16 N4 -0.1(7) . . . . ?
N2 N3 N4 C16 -0.1(7) . . . . ?
N3 N4 C16 N1 0.1(6) . . . . ?
C1 C2 C3 C4 179.8(5) . . . . ?
C1 C2 C7 C6 179.6(5) . . . . ?
C1 C2 C7 C8 -1.2(8) . . . . ?
C2 C1 C14 C9 -0.8(8) . . . . ?
C2 C1 C14 C13 179.7(5) . . . . ?
C2 C1 C15 N1 -95.8(6) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C2 C7 C8 C9 -0.6(8) . . . . ?
C3 C2 C7 C6 -1.1(7) . . . . ?
C3 C2 C7 C8 178.2(5) . . . . ?
C3 C4 C5 C6 -1.3(9) . . . . ?
C4 C5 C6 C7 0.7(9) . . . . ?
C5 C6 C7 C2 0.5(8) . . . . ?
C5 C6 C7 C8 -178.7(6) . . . . ?
C6 C7 C8 C9 178.6(5) . . . . ?
C7 C2 C3 C4 0.5(8) . . . . ?
C7 C8 C9 C10 179.9(5) . . . . ?
C7 C8 C9 C14 1.6(8) . . . . ?
C8 C9 C10 C11 -177.8(6) . . . . ?
C8 C9 C14 C1 -0.9(8) . . . . ?
C8 C9 C14 C13 178.6(5) . . . . ?
C9 C10 C11 C12 -0.6(9) . . . . ?
C10 C9 C14 C1 -179.2(5) . . . . ?
C10 C9 C14 C13 0.3(8) . . . . ?
C10 C11 C12 C13 0.0(9) . . . . ?
C11 C12 C13 C14 0.8(9) . . . . ?
C12 C13 C14 C1 178.5(5) . . . . ?
C12 C13 C14 C9 -0.9(8) . . . . ?
C14 C1 C2 C3 -177.4(5) . . . . ?
C14 C1 C2 C7 1.9(8) . . . . ?
C14 C1 C15 N1 84.0(6) . . . . ?
C14 C9 C10 C11 0.5(8) . . . . ?
C15 N1 N2 N3 -179.6(5) . . . . ?
C15 N1 C16 N4 179.5(5) . . . . ?
C15 C1 C2 C3 2.4(8) . . . . ?
C15 C1 C2 C7 -178.3(5) . . . . ?
C15 C1 C14 C9 179.4(5) . . . . ?
C15 C1 C14 C13 -0.1(8) . . . . ?
C16 N1 N2 N3 0.0(6) . . . . ?
C16 N1 C15 C1 -119.2(6) . . . . ?
N5 N6 N7 N8 -0.5(6) . . . . ?
N6 N5 C31 C17 -70.0(6) . . . . ?
N6 N5 C32 N8 0.0(7) . . . . ?
N6 N7 N8 C32 0.5(7) . . . . ?
N7 N8 C32 N5 -0.3(7) . . . . ?
C17 C18 C19 C20 -177.8(5) . . . . ?
C17 C18 C23 C22 177.7(5) . . . . ?
C17 C18 C23 C24 -2.5(8) . . . . ?
C18 C17 C30 C25 2.8(8) . . . . ?
C18 C17 C30 C29 -178.3(5) . . . . ?
C18 C17 C31 N5 91.3(6) . . . . ?
C18 C19 C20 C21 0.2(9) . . . . ?
C18 C23 C24 C25 2.7(8) . . . . ?
C19 C18 C23 C22 -0.5(8) . . . . ?
C19 C18 C23 C24 179.4(5) . . . . ?
C19 C20 C21 C22 -0.5(9) . . . . ?
C20 C21 C22 C23 0.2(9) . . . . ?
C21 C22 C23 C18 0.3(8) . . . . ?
C21 C22 C23 C24 -179.6(5) . . . . ?
C22 C23 C24 C25 -177.5(5) . . . . ?
C23 C18 C19 C20 0.3(8) . . . . ?
C23 C24 C25 C26 -179.6(5) . . . . ?
C23 C24 C25 C30 -0.1(9) . . . . ?
C24 C25 C26 C27 -179.4(6) . . . . ?
C24 C25 C30 C17 -2.7(8) . . . . ?
C24 C25 C30 C29 178.4(5) . . . . ?
C25 C26 C27 C28 0.8(9) . . . . ?
C26 C25 C30 C17 176.9(5) . . . . ?
C26 C25 C30 C29 -2.1(8) . . . . ?
C26 C27 C28 C29 -1.8(9) . . . . ?
C27 C28 C29 C30 0.8(9) . . . . ?
C28 C29 C30 C17 -177.7(6) . . . . ?
C28 C29 C30 C25 1.2(9) . . . . ?
C30 C17 C18 C19 177.9(5) . . . . ?
C30 C17 C18 C23 -0.2(8) . . . . ?
C30 C17 C31 N5 -90.6(6) . . . . ?
C30 C25 C26 C27 1.1(8) . . . . ?
C31 N5 N6 N7 178.8(5) . . . . ?
C31 N5 C32 N8 -178.3(6) . . . . ?
C31 C17 C18 C19 -4.1(8) . . . . ?
C31 C17 C18 C23 177.9(5) . . . . ?
C31 C17 C30 C25 -175.3(5) . . . . ?
C31 C17 C30 C29 3.6(8) . . . . ?
C32 N5 N6 N7 0.3(6) . . . . ?
C32 N5 C31 C17 108.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '65.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   17.5
_STOE_evaluation_integration_B   2.3
_STOE_evaluation_integration_EMS 0.037
_STOE_evaluation_LANA_BIS_l_even_max 4
_STOE_evaluation_LANA_BIS_l_odd_max 1
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.1
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 136.2
_STOE_evaluation_LANA_max_2theta_desired 136.2
_STOE_evaluation_LANA_mean_redundancy 3.0
_STOE_evaluation_LANA_number_refls_after_OR 24429
_STOE_evaluation_LANA_number_refls_outliers 457
_STOE_evaluation_LANA_number_refls_total 24886
_STOE_evaluation_LANA_number_refls_unique 8033
_STOE_evaluation_LANA_number_refls_written 9721
_STOE_evaluation_LANA_OR_c1      0.100
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      2.0
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.8   27.4   42.0   56.6   71.2   85.8  100.4  115.0  129.6
#----------------------------------------------------------------------------
<Resolution>    5.37   3.20   2.19   1.61   1.31   1.14   1.02   0.91   0.86
N(total)         132    630   1134   2182   3677   5586   4778   4484   2283
<Redundancy>     2.5    3.2    2.5    2.5    3.1    3.8    3.2    3.1    2.2
Complet. [%%]   100.0  100.0   99.2   99.6  100.0   99.9  100.0   99.9   89.2
<I/sigma>      267.1  247.3   57.2   32.6   13.3   17.7    9.5    5.7    5.2
R(int)         0.014  0.020  0.038  0.046  0.080  0.058  0.091  0.144  0.140
#----------------------------------------------------------------------------
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.470(3)
2 0.530(3)
####################################################################### 
# 
# 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_L2_s1_ACN
_database_code_depnum_ccdc_archive 'CCDC 2427605'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 N8, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H30 N10'
_chemical_formula_weight         602.70
_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 0.0181 0.0091 '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 0.0311 0.0180 '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      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                   8.3531(6)
_cell_length_b                   9.3239(6)
_cell_length_c                   9.6269(7)
_cell_angle_alpha                95.204(6)
_cell_angle_beta                 92.686(6)
_cell_angle_gamma                94.521(6)
_cell_volume                     743.26(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20074
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.85
_cell_measurement_theta_min      4.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.8629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.040
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10260
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         70.238
_diffrn_reflns_theta_min         4.619
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
 3354 frames, detector distance = 45 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2495
_reflns_number_total             2721
_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       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.044
_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)+(0.0566P)²+0.2808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1007
_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,H,H,H) groups
2. Others
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C18(H18D,H18E,H18F)
;
_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
N1 N 0.74398(12) 0.09796(10) 0.41895(10) 0.0158(2) Uani 1 1 d . . . . .
N2 N 0.73231(13) -0.04269(11) 0.37076(12) 0.0228(3) Uani 1 1 d . . . . .
N3 N 0.58650(13) -0.07246(12) 0.31770(12) 0.0251(3) Uani 1 1 d . . . . .
N4 N 0.50131(13) 0.04604(12) 0.32965(11) 0.0231(3) Uani 1 1 d . . . . .
N5 N 0.07685(16) -0.03576(14) 0.18657(13) 0.0344(3) Uani 1 1 d . . . . .
C1 C 0.91909(14) 0.33122(12) 0.47957(12) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.88768(13) 0.38499(13) 0.33534(12) 0.0153(3) Uani 1 1 d . . . . .
C3 C 0.87427(14) 0.29691(13) 0.21028(13) 0.0182(3) Uani 1 1 d . . . . .
H3 H 0.8864 0.1965 0.2106 0.022 Uiso 1 1 calc R U . . .
C4 C 0.84308(16) 0.35509(14) 0.08430(13) 0.0217(3) Uani 1 1 d . . . . .
H4 H 0.8326 0.2938 -0.0006 0.026 Uiso 1 1 calc R U . . .
C5 C 0.82727(15) 0.50127(14) 0.08205(13) 0.0220(3) Uani 1 1 d . . . . .
H5 H 0.8048 0.5402 -0.0039 0.026 Uiso 1 1 calc R U . . .
C6 C 0.84429(14) 0.59060(13) 0.20559(13) 0.0190(3) Uani 1 1 d . . . . .
H6 H 0.8351 0.6914 0.2043 0.023 Uiso 1 1 calc R U . . .
C7 C 0.87490(13) 0.53311(13) 0.33166(12) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.89414(14) 0.62781(12) 0.46769(12) 0.0152(3) Uani 1 1 d . . . . .
H8 H 0.8455 0.7201 0.4523 0.018 Uiso 1 1 calc R U . . .
C9 C 0.79625(14) 0.55344(12) 0.57312(12) 0.0152(3) Uani 1 1 d . . . . .
C10 C 0.69406(14) 0.62773(13) 0.65798(13) 0.0182(3) Uani 1 1 d . . . . .
H10 H 0.6897 0.7289 0.6547 0.022 Uiso 1 1 calc R U . . .
C11 C 0.59781(15) 0.55466(14) 0.74784(13) 0.0201(3) Uani 1 1 d . . . . .
H11 H 0.5253 0.6051 0.8033 0.024 Uiso 1 1 calc R U . . .
C12 C 0.60857(15) 0.40842(14) 0.75565(13) 0.0201(3) Uani 1 1 d . . . . .
H12 H 0.5434 0.3583 0.8169 0.024 Uiso 1 1 calc R U . . .
C13 C 0.71463(14) 0.33420(13) 0.67416(12) 0.0172(3) Uani 1 1 d . . . . .
H13 H 0.7241 0.2345 0.6827 0.021 Uiso 1 1 calc R U . . .
C14 C 0.80697(14) 0.40529(13) 0.58018(12) 0.0149(3) Uani 1 1 d . . . . .
C15 C 0.90089(14) 0.16621(12) 0.47697(13) 0.0157(3) Uani 1 1 d . . . . .
H15A H 0.9864 0.1261 0.4212 0.019 Uiso 1 1 calc R U . . .
H15B H 0.9179 0.1398 0.5736 0.019 Uiso 1 1 calc R U . . .
C16 C 0.60225(15) 0.14925(14) 0.39252(14) 0.0209(3) Uani 1 1 d . . . . .
H16 H 0.5780 0.2461 0.4157 0.025 Uiso 1 1 calc R U . . .
C17 C 0.16529(17) 0.01868(15) 0.11677(14) 0.0264(3) Uani 1 1 d . . . . .
C18 C 0.2758(2) 0.0892(2) 0.02736(18) 0.0465(4) Uani 1 1 d . . . . .
H18A H 0.3650 0.1422 0.0848 0.070 Uiso 0.48(3) 1 calc R U P A 1
H18B H 0.2191 0.1566 -0.0254 0.070 Uiso 0.48(3) 1 calc R U P A 1
H18C H 0.3179 0.0162 -0.0378 0.070 Uiso 0.48(3) 1 calc R U P A 1
H18D H 0.2760 0.1942 0.0463 0.070 Uiso 0.52(3) 1 calc R U P A 2
H18E H 0.2417 0.0607 -0.0707 0.070 Uiso 0.52(3) 1 calc R U P A 2
H18F H 0.3844 0.0602 0.0461 0.070 Uiso 0.52(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.3452(15) . ?
N1 C15 1.4731(15) . ?
N1 C16 1.3335(16) . ?
N2 N3 1.2977(16) . ?
N3 N4 1.3598(16) . ?
N4 C16 1.3122(16) . ?
N5 C17 1.1420(19) . ?
C1 C2 1.5366(16) . ?
C1 C8 1.6230(16) 2_766 ?
C1 C14 1.5355(16) . ?
C1 C15 1.5319(16) . ?
C2 C3 1.3893(17) . ?
C2 C7 1.3970(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3947(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3817(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3835(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.3914(17) . ?
C7 C8 1.5062(16) . ?
C8 C1 1.6230(16) 2_766 ?
C8 H8 1.0000 . ?
C8 C9 1.5151(16) . ?
C9 C10 1.3899(17) . ?
C9 C14 1.3988(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3945(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3820(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3938(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.3952(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 C18 1.451(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 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
N2 N1 C15 118.87(10) . . ?
C16 N1 N2 107.83(10) . . ?
C16 N1 C15 133.11(10) . . ?
N3 N2 N1 106.32(10) . . ?
N2 N3 N4 111.11(10) . . ?
C16 N4 N3 104.88(10) . . ?
C2 C1 C8 109.78(9) . 2_766 ?
C14 C1 C2 107.45(9) . . ?
C14 C1 C8 110.58(9) . 2_766 ?
C15 C1 C2 113.15(10) . . ?
C15 C1 C8 103.18(9) . 2_766 ?
C15 C1 C14 112.69(10) . . ?
C3 C2 C1 124.40(11) . . ?
C3 C2 C7 118.71(11) . . ?
C7 C2 C1 116.88(10) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.37(11) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.46(11) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.67(12) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.13(11) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C8 118.11(10) . . ?
C6 C7 C2 120.62(11) . . ?
C6 C7 C8 121.27(11) . . ?
C1 C8 H8 107.5 2_766 . ?
C7 C8 C1 112.97(9) . 2_766 ?
C7 C8 H8 107.5 . . ?
C7 C8 C9 107.72(9) . . ?
C9 C8 C1 113.32(9) . 2_766 ?
C9 C8 H8 107.5 . . ?
C10 C9 C8 121.63(10) . . ?
C10 C9 C14 120.21(11) . . ?
C14 C9 C8 118.13(10) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.39(11) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.57(11) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.31(12) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.49(11) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C1 116.64(10) . . ?
C13 C14 C1 124.40(10) . . ?
C13 C14 C9 118.95(11) . . ?
N1 C15 C1 114.64(9) . . ?
N1 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C1 C15 H15A 108.6 . . ?
C1 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
N1 C16 H16 125.1 . . ?
N4 C16 N1 109.86(11) . . ?
N4 C16 H16 125.1 . . ?
N5 C17 C18 179.14(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 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
N1 N2 N3 N4 0.10(14) . . . . ?
N2 N1 C15 C1 158.92(10) . . . . ?
N2 N1 C16 N4 0.14(14) . . . . ?
N2 N3 N4 C16 -0.01(14) . . . . ?
N3 N4 C16 N1 -0.08(14) . . . . ?
C1 C2 C3 C4 178.99(11) . . . . ?
C1 C2 C7 C6 -179.10(10) . . . . ?
C1 C2 C7 C8 0.52(15) . . . . ?
C1 C8 C9 C10 101.22(12) 2_766 . . . ?
C1 C8 C9 C14 -80.88(12) 2_766 . . . ?
C2 C1 C14 C9 -44.74(13) . . . . ?
C2 C1 C14 C13 133.89(11) . . . . ?
C2 C1 C15 N1 -55.81(13) . . . . ?
C2 C3 C4 C5 0.87(19) . . . . ?
C2 C7 C8 C1 80.70(13) . . . 2_766 ?
C2 C7 C8 C9 -45.23(13) . . . . ?
C3 C2 C7 C6 2.00(17) . . . . ?
C3 C2 C7 C8 -178.38(10) . . . . ?
C3 C4 C5 C6 0.71(19) . . . . ?
C4 C5 C6 C7 -0.91(19) . . . . ?
C5 C6 C7 C2 -0.45(18) . . . . ?
C5 C6 C7 C8 179.94(11) . . . . ?
C6 C7 C8 C1 -99.68(12) . . . 2_766 ?
C6 C7 C8 C9 134.39(11) . . . . ?
C7 C2 C3 C4 -2.20(18) . . . . ?
C7 C8 C9 C10 -133.06(11) . . . . ?
C7 C8 C9 C14 44.85(13) . . . . ?
C8 C1 C2 C3 103.01(13) 2_766 . . . ?
C8 C1 C2 C7 -75.82(12) 2_766 . . . ?
C8 C1 C14 C9 75.05(12) 2_766 . . . ?
C8 C1 C14 C13 -106.31(12) 2_766 . . . ?
C8 C1 C15 N1 -174.36(9) 2_766 . . . ?
C8 C9 C10 C11 175.95(11) . . . . ?
C8 C9 C14 C1 0.30(15) . . . . ?
C8 C9 C14 C13 -178.41(10) . . . . ?
C9 C10 C11 C12 2.20(18) . . . . ?
C10 C9 C14 C1 178.24(10) . . . . ?
C10 C9 C14 C13 -0.48(17) . . . . ?
C10 C11 C12 C13 -0.11(18) . . . . ?
C11 C12 C13 C14 -2.29(18) . . . . ?
C12 C13 C14 C1 -176.04(11) . . . . ?
C12 C13 C14 C9 2.57(17) . . . . ?
C14 C1 C2 C3 -136.68(11) . . . . ?
C14 C1 C2 C7 44.49(13) . . . . ?
C14 C1 C15 N1 66.35(13) . . . . ?
C14 C9 C10 C11 -1.91(18) . . . . ?
C15 N1 N2 N3 -175.79(10) . . . . ?
C15 N1 C16 N4 174.92(12) . . . . ?
C15 C1 C2 C3 -11.65(16) . . . . ?
C15 C1 C2 C7 169.52(10) . . . . ?
C15 C1 C14 C9 -170.05(10) . . . . ?
C15 C1 C14 C13 8.58(16) . . . . ?
C16 N1 N2 N3 -0.14(13) . . . . ?
C16 N1 C15 C1 -15.40(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '45.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   15.4
_STOE_evaluation_integration_B   0.4
_STOE_evaluation_integration_EMS 0.037
_STOE_evaluation_LANA_BIS_l_even_max 4
_STOE_evaluation_LANA_BIS_l_odd_max 1
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 96.1
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 140.5
_STOE_evaluation_LANA_max_2theta_desired 140.5
_STOE_evaluation_LANA_mean_redundancy 3.8
_STOE_evaluation_LANA_number_refls_after_OR 10260
_STOE_evaluation_LANA_number_refls_outliers 2713
_STOE_evaluation_LANA_number_refls_total 12973
_STOE_evaluation_LANA_number_refls_unique 2721
_STOE_evaluation_LANA_number_refls_written 10260
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          15.6   30.4   45.2   60.0   74.8   89.6  104.4  119.2  134.0
#----------------------------------------------------------------------------
<Resolution>    4.86   2.86   1.96   1.50   1.27   1.09   0.97   0.90   0.84
N(total)          74    204    610   1487   2779   2903   1825   2084   1007
<Redundancy>     2.1    2.0    2.6    4.1    5.6    4.9    3.2    3.4    2.5
Complet. [%%]    96.6   97.6   99.5  100.0  100.0   99.8   96.6   97.2   81.9
<I/sigma>      424.0  300.3  132.1   55.4   41.3   35.6   24.9   21.7   21.5
R(int)         0.034  0.015  0.023  0.022  0.021  0.018  0.026  0.029  0.034
#----------------------------------------------------------------------------
;
_STOE_measurement_max_exposure_per_frame '2.0 s'
_STOE_measurement_mean_exposure_per_frame '2.0 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '112 min'
_STOE_measurement_total_frame_number 3354
_STOE_measurement_total_run_number 41
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_L2_ns
_database_code_depnum_ccdc_archive 'CCDC 2427604'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2024-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_structure_type    ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 N8'
_chemical_formula_sum            'C32 H24 N8'
_chemical_formula_weight         520.59
_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 0.0181 0.0091 '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 0.0311 0.0180 '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      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                   8.9531(7)
_cell_length_b                   10.6297(9)
_cell_length_c                   15.4615(11)
_cell_angle_alpha                94.965(6)
_cell_angle_beta                 104.688(6)
_cell_angle_gamma                114.640(6)
_cell_volume                     1262.45(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22122
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.90
_cell_measurement_theta_min      4.69
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25734
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.538
_diffrn_reflns_theta_max         67.538
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
 6186 frames, detector distance = 45 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19209
_reflns_number_total             25734
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.4, Darmstadt 2024
;
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0041(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         25734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.029
_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)+(0.0843P)²+1.1511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1802
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8439(11)
 0.1561(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C8(H8), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28),
  C29(H29), C32(H32)
;
_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
N1 N 0.5928(4) 0.6535(3) 0.44072(18) 0.0263(6) Uani 1 1 d . . . . .
N2 N 0.6777(4) 0.5762(3) 0.4624(2) 0.0351(7) Uani 1 1 d . . . . .
N3 N 0.6478(4) 0.4942(3) 0.3864(2) 0.0372(8) Uani 1 1 d . . . . .
N4 N 0.5456(4) 0.5170(3) 0.3150(2) 0.0360(8) Uani 1 1 d . . . . .
N5 N 0.1221(4) 0.2086(3) 0.09184(19) 0.0283(7) Uani 1 1 d . . . . .
N6 N -0.0220(4) 0.0879(3) 0.0824(2) 0.0355(8) Uani 1 1 d . . . . .
N7 N -0.0113(4) 0.0621(3) 0.1638(2) 0.0401(8) Uani 1 1 d . . . . .
N8 N 0.1387(4) 0.1640(3) 0.2270(2) 0.0381(8) Uani 1 1 d . . . . .
C1 C 0.5424(4) 0.8637(4) 0.4896(2) 0.0288(8) Uani 1 1 d . . . . .
C2 C 0.6468(4) 0.9594(3) 0.4352(2) 0.0272(8) Uani 1 1 d . . . . .
C3 C 0.7970(4) 0.9626(4) 0.4236(2) 0.0294(8) Uani 1 1 d . . . . .
H3 H 0.839226 0.900673 0.448558 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8854(5) 1.0553(4) 0.3762(2) 0.0334(8) Uani 1 1 d . . . . .
H4 H 0.986634 1.055069 0.367601 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8283(5) 1.1490(4) 0.3407(3) 0.0342(9) Uani 1 1 d . . . . .
H5 H 0.891593 1.213910 0.309421 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6786(5) 1.1470(4) 0.3514(2) 0.0307(8) Uani 1 1 d . . . . .
H6 H 0.638199 1.210314 0.327144 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5871(4) 1.0519(4) 0.3979(2) 0.0286(8) Uani 1 1 d . . . . .
C8 C 0.4242(5) 1.0451(4) 0.4111(2) 0.0288(8) Uani 1 1 d . . . . .
H8 H 0.376188 1.087979 0.363248 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2932(4) 0.8920(4) 0.3932(2) 0.0290(8) Uani 1 1 d . . . . .
C10 C 0.1199(5) 0.8418(4) 0.3404(2) 0.0314(8) Uani 1 1 d . . . . .
H10 H 0.083691 0.903435 0.310443 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0010(5) 0.7034(4) 0.3316(2) 0.0344(9) Uani 1 1 d . . . . .
H11 H -0.117402 0.670278 0.296960 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0553(5) 0.6126(4) 0.3736(3) 0.0363(9) Uani 1 1 d . . . . .
H12 H -0.026313 0.517384 0.368223 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2278(5) 0.6605(4) 0.4233(2) 0.0315(8) Uani 1 1 d . . . . .
H13 H 0.263834 0.597262 0.451234 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3492(4) 0.7994(4) 0.4331(2) 0.0280(8) Uani 1 1 d . . . . .
C15 C 0.6005(5) 0.7534(4) 0.5162(2) 0.0301(8) Uani 1 1 d . . . . .
H15A H 0.721664 0.803664 0.557884 0.036 Uiso 1 1 calc R U . . .
H15B H 0.528240 0.697617 0.551304 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5149(5) 0.6167(4) 0.3510(2) 0.0357(9) Uani 1 1 d . . . . .
H16 H 0.447054 0.656250 0.317720 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3319(4) 0.3801(3) 0.0225(2) 0.0267(8) Uani 1 1 d . . . . .
C18 C 0.3658(4) 0.5191(3) 0.0813(2) 0.0251(8) Uani 1 1 d . . . . .
C19 C 0.2387(5) 0.5459(4) 0.1031(2) 0.0283(8) Uani 1 1 d . . . . .
H19 H 0.122968 0.472510 0.085067 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2792(5) 0.6785(4) 0.1508(2) 0.0324(8) Uani 1 1 d . . . . .
H20 H 0.190985 0.695500 0.164873 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4472(5) 0.7860(4) 0.1781(2) 0.0340(9) Uani 1 1 d . . . . .
H21 H 0.474870 0.876889 0.210772 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5753(5) 0.7604(4) 0.1574(2) 0.0309(8) Uani 1 1 d . . . . .
H22 H 0.690989 0.834066 0.176334 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5365(4) 0.6288(3) 0.1094(2) 0.0263(8) Uani 1 1 d . . . . .
C24 C 0.6711(4) 0.5986(4) 0.0820(2) 0.0259(8) Uani 1 1 d . . . . .
H24 H 0.787706 0.668664 0.124932 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6463(4) 0.4535(4) 0.0939(2) 0.0263(8) Uani 1 1 d . . . . .
C26 C 0.7859(5) 0.4261(4) 0.1294(2) 0.0306(8) Uani 1 1 d . . . . .
H26 H 0.900289 0.502041 0.151540 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7598(5) 0.2893(4) 0.1327(2) 0.0352(9) Uani 1 1 d . . . . .
H27 H 0.856006 0.271543 0.156989 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5942(5) 0.1784(4) 0.1009(3) 0.0356(9) Uani 1 1 d . . . . .
H28 H 0.576413 0.084139 0.102454 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4532(5) 0.2047(4) 0.0664(2) 0.0301(8) Uani 1 1 d . . . . .
H29 H 0.339330 0.128066 0.044334 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4775(4) 0.3420(3) 0.0639(2) 0.0258(8) Uani 1 1 d . . . . .
C31 C 0.1511(4) 0.2595(4) 0.0086(2) 0.0287(8) Uani 1 1 d . . . . .
H31A H 0.063816 0.292041 -0.017061 0.034 Uiso 1 1 calc R U . . .
H31B H 0.130488 0.178347 -0.037518 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2172(5) 0.2523(4) 0.1802(2) 0.0331(8) Uani 1 1 d . . . . .
H32 H 0.325512 0.334912 0.205498 0.040 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
N1 N2 1.343(4) . ?
N1 C15 1.476(4) . ?
N1 C16 1.323(5) . ?
N2 N3 1.297(4) . ?
N3 N4 1.353(4) . ?
N4 C16 1.314(5) . ?
N5 N6 1.351(4) . ?
N5 C31 1.480(4) . ?
N5 C32 1.333(5) . ?
N6 N7 1.299(4) . ?
N7 N8 1.367(4) . ?
N8 C32 1.313(5) . ?
C1 C2 1.540(5) . ?
C1 C8 1.629(5) 2_676 ?
C1 C14 1.538(5) . ?
C1 C15 1.516(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.401(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(5) . ?
C7 C8 1.497(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.506(5) . ?
C9 C10 1.397(5) . ?
C9 C14 1.400(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 C18 1.535(5) . ?
C17 C24 1.646(5) 2_665 ?
C17 C30 1.528(5) . ?
C17 C31 1.535(5) . ?
C18 C19 1.392(5) . ?
C18 C23 1.405(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 C24 1.514(5) . ?
C24 H24 1.0000 . ?
C24 C25 1.498(5) . ?
C25 C26 1.391(5) . ?
C25 C30 1.400(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 0.9500 . ?

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
N2 N1 C15 117.7(3) . . ?
C16 N1 N2 108.0(3) . . ?
C16 N1 C15 134.3(3) . . ?
N3 N2 N1 106.5(3) . . ?
N2 N3 N4 110.7(3) . . ?
C16 N4 N3 105.3(3) . . ?
N6 N5 C31 118.7(3) . . ?
C32 N5 N6 107.9(3) . . ?
C32 N5 C31 133.3(3) . . ?
N7 N6 N5 106.6(3) . . ?
N6 N7 N8 110.6(3) . . ?
C32 N8 N7 105.2(3) . . ?
C2 C1 C8 110.9(3) . 2_676 ?
C14 C1 C2 107.5(3) . . ?
C14 C1 C8 109.4(3) . 2_676 ?
C15 C1 C2 113.3(3) . . ?
C15 C1 C8 102.3(3) . 2_676 ?
C15 C1 C14 113.3(3) . . ?
C3 C2 C1 124.4(3) . . ?
C3 C2 C7 118.8(3) . . ?
C7 C2 C1 116.8(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C8 117.5(3) . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 C8 122.0(3) . . ?
C1 C8 H8 107.2 2_676 . ?
C7 C8 C1 112.9(3) . 2_676 ?
C7 C8 H8 107.2 . . ?
C7 C8 C9 108.9(3) . . ?
C9 C8 C1 113.0(3) . 2_676 ?
C9 C8 H8 107.2 . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 C14 120.0(3) . . ?
C14 C9 C8 117.8(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C1 116.4(3) . . ?
C13 C14 C1 124.9(3) . . ?
C13 C14 C9 118.7(3) . . ?
N1 C15 C1 116.8(3) . . ?
N1 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
C1 C15 H15A 108.1 . . ?
C1 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
N1 C16 H16 125.2 . . ?
N4 C16 N1 109.6(3) . . ?
N4 C16 H16 125.2 . . ?
C18 C17 C24 109.3(3) . 2_665 ?
C18 C17 C31 112.5(3) . . ?
C30 C17 C18 109.2(3) . . ?
C30 C17 C24 109.0(3) . 2_665 ?
C30 C17 C31 112.8(3) . . ?
C31 C17 C24 103.8(3) . 2_665 ?
C19 C18 C17 124.8(3) . . ?
C19 C18 C23 118.7(3) . . ?
C23 C18 C17 116.4(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C24 117.7(3) . . ?
C22 C23 C18 120.0(3) . . ?
C22 C23 C24 122.3(3) . . ?
C17 C24 H24 107.6 2_665 . ?
C23 C24 C17 111.6(3) . 2_665 ?
C23 C24 H24 107.6 . . ?
C25 C24 C17 112.6(3) . 2_665 ?
C25 C24 C23 109.6(3) . . ?
C25 C24 H24 107.6 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 C30 119.6(3) . . ?
C30 C25 C24 118.4(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C17 116.4(3) . . ?
C29 C30 C17 124.2(3) . . ?
C29 C30 C25 119.2(3) . . ?
N5 C31 C17 115.6(3) . . ?
N5 C31 H31A 108.4 . . ?
N5 C31 H31B 108.4 . . ?
C17 C31 H31A 108.4 . . ?
C17 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
N5 C32 H32 125.1 . . ?
N8 C32 N5 109.8(3) . . ?
N8 C32 H32 125.1 . . ?

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
N1 N2 N3 N4 0.5(4) . . . . ?
N2 N1 C15 C1 165.7(3) . . . . ?
N2 N1 C16 N4 0.9(4) . . . . ?
N2 N3 N4 C16 0.1(4) . . . . ?
N3 N4 C16 N1 -0.6(4) . . . . ?
N5 N6 N7 N8 -0.2(4) . . . . ?
N6 N5 C31 C17 -169.0(3) . . . . ?
N6 N5 C32 N8 0.0(4) . . . . ?
N6 N7 N8 C32 0.2(4) . . . . ?
N7 N8 C32 N5 -0.1(4) . . . . ?
C1 C2 C3 C4 -177.9(3) . . . . ?
C1 C2 C7 C6 176.9(3) . . . . ?
C1 C2 C7 C8 -2.4(4) . . . . ?
C1 C8 C9 C10 98.5(4) 2_676 . . . ?
C1 C8 C9 C14 -80.1(4) 2_676 . . . ?
C2 C1 C14 C9 -43.6(4) . . . . ?
C2 C1 C14 C13 139.8(3) . . . . ?
C2 C1 C15 N1 -58.6(4) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C2 C7 C8 C1 82.6(4) . . . 2_676 ?
C2 C7 C8 C9 -43.8(4) . . . . ?
C3 C2 C7 C6 -1.0(5) . . . . ?
C3 C2 C7 C8 179.7(3) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C2 0.9(5) . . . . ?
C5 C6 C7 C8 -179.8(3) . . . . ?
C6 C7 C8 C1 -96.7(4) . . . 2_676 ?
C6 C7 C8 C9 136.9(3) . . . . ?
C7 C2 C3 C4 -0.1(5) . . . . ?
C7 C8 C9 C10 -135.1(3) . . . . ?
C7 C8 C9 C14 46.2(4) . . . . ?
C8 C1 C2 C3 104.2(4) 2_676 . . . ?
C8 C1 C2 C7 -73.6(4) 2_676 . . . ?
C8 C1 C14 C9 76.9(4) 2_676 . . . ?
C8 C1 C14 C13 -99.6(4) 2_676 . . . ?
C8 C1 C15 N1 -178.0(3) 2_676 . . . ?
C8 C9 C10 C11 -174.9(3) . . . . ?
C8 C9 C14 C1 -1.7(4) . . . . ?
C8 C9 C14 C13 175.1(3) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
C10 C9 C14 C1 179.6(3) . . . . ?
C10 C9 C14 C13 -3.6(5) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C1 177.9(3) . . . . ?
C12 C13 C14 C9 1.4(5) . . . . ?
C14 C1 C2 C3 -136.1(3) . . . . ?
C14 C1 C2 C7 46.0(4) . . . . ?
C14 C1 C15 N1 64.3(4) . . . . ?
C14 C9 C10 C11 3.8(5) . . . . ?
C15 N1 N2 N3 178.0(3) . . . . ?
C15 N1 C16 N4 -177.7(3) . . . . ?
C15 C1 C2 C3 -10.1(5) . . . . ?
C15 C1 C2 C7 172.1(3) . . . . ?
C15 C1 C14 C9 -169.6(3) . . . . ?
C15 C1 C14 C13 13.8(5) . . . . ?
C16 N1 N2 N3 -0.8(4) . . . . ?
C16 N1 C15 C1 -15.9(5) . . . . ?
C17 C18 C19 C20 -175.0(3) . . . . ?
C17 C18 C23 C22 175.7(3) . . . . ?
C17 C18 C23 C24 -1.9(4) . . . . ?
C17 C24 C25 C26 95.7(4) 2_665 . . . ?
C17 C24 C25 C30 -81.0(4) 2_665 . . . ?
C18 C17 C30 C25 -43.1(4) . . . . ?
C18 C17 C30 C29 142.3(3) . . . . ?
C18 C17 C31 N5 -67.1(4) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C18 C23 C24 C17 83.3(3) . . . 2_665 ?
C18 C23 C24 C25 -42.1(4) . . . . ?
C19 C18 C23 C22 -0.3(5) . . . . ?
C19 C18 C23 C24 -177.9(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C18 -0.1(5) . . . . ?
C21 C22 C23 C24 177.3(3) . . . . ?
C22 C23 C24 C17 -94.2(4) . . . 2_665 ?
C22 C23 C24 C25 140.4(3) . . . . ?
C23 C18 C19 C20 0.6(5) . . . . ?
C23 C24 C25 C26 -139.4(3) . . . . ?
C23 C24 C25 C30 43.8(4) . . . . ?
C24 C17 C18 C19 101.0(3) 2_665 . . . ?
C24 C17 C18 C23 -74.8(4) 2_665 . . . ?
C24 C17 C30 C25 76.3(3) 2_665 . . . ?
C24 C17 C30 C29 -98.3(4) 2_665 . . . ?
C24 C17 C31 N5 174.8(3) 2_665 . . . ?
C24 C25 C26 C27 -174.8(3) . . . . ?
C24 C25 C30 C17 -0.9(4) . . . . ?
C24 C25 C30 C29 174.0(3) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C25 C30 C17 -177.7(3) . . . . ?
C26 C25 C30 C29 -2.9(5) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C17 176.4(3) . . . . ?
C28 C29 C30 C25 2.0(5) . . . . ?
C30 C17 C18 C19 -139.8(3) . . . . ?
C30 C17 C18 C23 44.4(4) . . . . ?
C30 C17 C31 N5 57.0(4) . . . . ?
C30 C25 C26 C27 1.9(5) . . . . ?
C31 N5 N6 N7 176.1(3) . . . . ?
C31 N5 C32 N8 -175.2(3) . . . . ?
C31 C17 C18 C19 -13.8(5) . . . . ?
C31 C17 C18 C23 170.5(3) . . . . ?
C31 C17 C30 C25 -169.0(3) . . . . ?
C31 C17 C30 C29 16.4(5) . . . . ?
C32 N5 N6 N7 0.2(4) . . . . ?
C32 N5 C31 C17 5.8(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '45.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   15.1
_STOE_evaluation_integration_B   -1.0
_STOE_evaluation_integration_EMS 0.037
_STOE_evaluation_LANA_BIS_l_even_max 4
_STOE_evaluation_LANA_BIS_l_odd_max 1
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.7
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 134.9
_STOE_evaluation_LANA_max_2theta_desired 134.9
_STOE_evaluation_LANA_mean_redundancy 3.7
_STOE_evaluation_LANA_number_refls_after_OR 25735
_STOE_evaluation_LANA_number_refls_outliers 601
_STOE_evaluation_LANA_number_refls_total 26336
_STOE_evaluation_LANA_number_refls_unique 7032
_STOE_evaluation_LANA_number_refls_written 37074
_STOE_evaluation_LANA_OR_c1      0.100
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      2.0
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.9   27.3   41.7   56.1   70.5   84.9   99.3  113.7  128.1
#----------------------------------------------------------------------------
<Resolution>    5.83   3.13   2.11   1.60   1.34   1.14   1.00   0.93   0.86
N(total)         103    429   1383   3453   5597   5419   3364   4185   2403
<Redundancy>     2.1    2.4    2.9    4.3    5.1    4.6    2.9    3.3    2.4
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0   99.6   99.9   93.0
<I/sigma>      499.6  208.0   80.3   32.6   23.3   21.1   11.0    7.4    6.6
R(int)         0.048  0.039  0.043  0.045  0.050  0.051  0.089  0.132  0.141
#----------------------------------------------------------------------------
;
_STOE_measurement_max_exposure_per_frame '30.0 s'
_STOE_measurement_mean_exposure_per_frame '30.0 s'
_STOE_measurement_min_exposure_per_frame '30.0 s'
_STOE_measurement_total_exposure_time '51.5 h'
_STOE_measurement_total_frame_number 6186
_STOE_measurement_total_run_number 43
_STOE_measurement_tube_power     '50.0 W'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8439(11)
2 0.1561(11)
