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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sx1228_auto
_database_code_depnum_ccdc_archive 'CCDC 2445903'
_audit_update_record             
;
2025-04-22 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_audit_creation_date             2025-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
guillermo.minguez@uv.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 Mn3 N16'
_chemical_formula_sum            'C24 H26 Mn3 N16'
_chemical_formula_weight         703.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         Mn3C10H10N10
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'
Mn Mn -0.5299 2.8052 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7686(5)
_cell_length_b                   12.9029(6)
_cell_length_c                   10.6640(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.158(4)
_cell_angle_gamma                90
_cell_volume                     1481.42(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.1960
_cell_measurement_theta_min      4.0580
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    10.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.738
_diffrn_reflns_theta_min         4.106
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  23.00   0.50   10.00    --  -48.92   7.00 -62.00  162
  2  ω   -120.00 -40.00   0.50   10.00    --  -48.92  -7.00 122.00  160
  3  ω     40.00 120.00   0.50   10.00    --   48.92   7.00 -62.00  160
  4  ω    -22.00  58.00   0.50   10.00    --   48.92  -7.00 122.00  160
  5  ω   -112.00 -31.00   0.50   40.00    -- -103.00   7.00 -62.00  162
  6  ω   -174.00 -94.00   0.50   40.00    -- -103.00  -7.00 122.00  160
  7  ω     32.00 113.00   0.50   40.00    --  103.32  -7.00 122.00  162
  8  ω     94.00 175.00   0.50   40.00    --  103.32   7.00 -62.00  162
  9  ω     19.00  92.00   0.50   10.00    --   48.92-125.00 -60.00  146
 10  ω     19.00  92.00   0.50   10.00    --   48.92-125.00-180.00  146
 11  ω     34.00 106.00   0.50   40.00    --  103.32 -99.00 -60.00  144
 12  ω     32.00 111.00   0.50   40.00    --  103.32 -38.00 -60.00  158
 13  ω     35.00 112.00   0.50   40.00    --  103.32-125.00 120.00  154
 14  ω     35.00 112.00   0.50   40.00    --  103.32-125.00 120.00  154
 15  ω     32.00 124.00   0.50   40.00    --  103.32 -77.00 120.00  184
 16  ω     34.00 106.00   0.50   40.00    --  103.32 -99.00 -60.00  144
 17  ω     40.00 104.00   0.50   40.00    --  103.32 -99.00  30.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1051394000
_diffrn_orient_matrix_UB_12      -0.0092544000
_diffrn_orient_matrix_UB_13      -0.0995378000
_diffrn_orient_matrix_UB_21      0.0969801000
_diffrn_orient_matrix_UB_22      -0.0060356000
_diffrn_orient_matrix_UB_23      -0.1039062000
_diffrn_orient_matrix_UB_31      0.0032021000
_diffrn_orient_matrix_UB_32      -0.1189071000
_diffrn_orient_matrix_UB_33      0.0131062000
_diffrn_oxdiff_ac3_digest_hkl    019384e56727bc2012541cc7c14307c4e8d486
_diffrn_oxdiff_digest_hkl        
;
0128f7d79ccd51e7389cfee4bee32265fe1d2b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2269
_reflns_number_total             2999
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.024
_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)+(0.0827P)²+1.2333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C15(H15), C22(H22), C24(H24), C25(H25), C32(H32),
 C34(H34), C35(H35), C42(H42), N43(H43), C44(H44), C45(H45)
;
_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
Mn1 Mn 0.50564(5) 0.37559(5) 0.27108(5) 0.0398(2) Uani 1 1 d . . . . .
Mn2 Mn 0.000000 0.500000 0.000000 0.0387(2) Uani 1 2 d S . P . .
N11 N 0.3192(3) 0.4151(3) 0.2444(3) 0.0412(7) Uani 1 1 d . . . . .
C12 C 0.2616(3) 0.4522(3) 0.1410(4) 0.0427(9) Uani 1 1 d . . . . .
H12 H 0.304747 0.469329 0.066942 0.051 Uiso 1 1 calc R U . . .
N13 N 0.1390(3) 0.4631(3) 0.1506(3) 0.0438(8) Uani 1 1 d . . . . .
C14 C 0.1159(4) 0.4295(4) 0.2707(4) 0.0487(10) Uani 1 1 d . . . . .
H14 H 0.036539 0.427010 0.307937 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2246(4) 0.4005(3) 0.3274(4) 0.0453(10) Uani 1 1 d . . . . .
H15 H 0.233743 0.374551 0.410402 0.054 Uiso 1 1 calc R U . . .
N21 N 0.5302(3) 0.3331(3) 0.4614(3) 0.0416(7) Uani 1 1 d . . . . .
C22 C 0.4954(4) 0.2492(3) 0.5220(3) 0.0425(9) Uani 1 1 d . . . . .
H22 H 0.448810 0.194897 0.483499 0.051 Uiso 1 1 calc R U . . .
N23 N 0.5319(3) 0.2478(3) 0.6433(3) 0.0420(7) Uani 1 1 d . . . . .
C24 C 0.5935(4) 0.3392(4) 0.6594(3) 0.0432(9) Uani 1 1 d . . . . .
H24 H 0.630838 0.362377 0.735854 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5932(4) 0.3921(3) 0.5492(3) 0.0413(9) Uani 1 1 d . . . . .
H25 H 0.630005 0.457882 0.535352 0.050 Uiso 1 1 calc R U . . .
N31 N 0.6636(3) 0.4657(3) 0.2301(3) 0.0423(7) Uani 1 1 d . . . . .
C32 C 0.7553(3) 0.4335(3) 0.1545(3) 0.0395(9) Uani 1 1 d . . . . .
H32 H 0.755639 0.367135 0.115962 0.047 Uiso 1 1 calc R U . . .
N33 N 0.8448(3) 0.5028(3) 0.1387(3) 0.0405(7) Uani 1 1 d . . . . .
C34 C 0.8099(4) 0.5861(4) 0.2096(4) 0.0501(10) Uani 1 1 d . . . . .
H34 H 0.854492 0.649252 0.218204 0.060 Uiso 1 1 calc R U . . .
C35 C 0.6999(4) 0.5632(4) 0.2661(4) 0.0513(11) Uani 1 1 d . . . . .
H35 H 0.656182 0.607492 0.320936 0.062 Uiso 1 1 calc R U . . .
N41 N 0.0382(3) 0.6742(3) 0.0281(3) 0.0472(8) Uani 1 1 d . . . . .
C42 C 0.1197(4) 0.7179(4) 0.1076(4) 0.0517(11) Uani 1 1 d . . . . .
H42 H 0.156444 0.683033 0.177487 0.062 Uiso 1 1 calc R U . . .
N43 N 0.1437(4) 0.8159(4) 0.0776(4) 0.0633(11) Uani 1 1 d . . . . .
H43 H 0.195180 0.858332 0.117072 0.076 Uiso 1 1 calc R U . . .
C44 C 0.0720(5) 0.8379(4) -0.0276(4) 0.0592(12) Uani 1 1 d . . . . .
H44 H 0.068339 0.901703 -0.071985 0.071 Uiso 1 1 calc R U . . .
C45 C 0.0084(4) 0.7510(4) -0.0548(4) 0.0551(11) Uani 1 1 d . . . . .
H45 H -0.049463 0.744030 -0.122713 0.066 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
Mn1 N11 2.086(3) . ?
Mn1 N21 2.114(3) . ?
Mn1 N23 2.118(3) 4_565 ?
Mn1 N31 2.113(3) . ?
Mn2 N13 2.224(3) 3_565 ?
Mn2 N13 2.224(3) . ?
Mn2 N33 2.255(3) 3_665 ?
Mn2 N33 2.255(3) 1_455 ?
Mn2 N41 2.304(4) 3_565 ?
Mn2 N41 2.304(4) . ?
N11 C12 1.342(5) . ?
N11 C15 1.375(5) . ?
C12 H12 0.9500 . ?
C12 N13 1.334(5) . ?
N13 C14 1.380(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.359(6) . ?
C15 H15 0.9500 . ?
N21 C22 1.318(5) . ?
N21 C25 1.376(5) . ?
C22 H22 0.9500 . ?
C22 N23 1.345(4) . ?
N23 C24 1.362(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.358(6) . ?
C25 H25 0.9500 . ?
N31 C32 1.353(5) . ?
N31 C35 1.370(6) . ?
C32 H32 0.9500 . ?
C32 N33 1.327(5) . ?
N33 C34 1.370(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(6) . ?
C35 H35 0.9500 . ?
N41 C42 1.332(5) . ?
N41 C45 1.362(6) . ?
C42 H42 0.9500 . ?
C42 N43 1.332(7) . ?
N43 H43 0.8800 . ?
N43 C44 1.378(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.342(7) . ?
C45 H45 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
N11 Mn1 N21 107.21(12) . . ?
N11 Mn1 N23 103.68(13) . 4_565 ?
N11 Mn1 N31 127.89(14) . . ?
N21 Mn1 N23 114.02(14) . 4_565 ?
N31 Mn1 N21 104.82(12) . . ?
N31 Mn1 N23 99.31(13) . 4_565 ?
N13 Mn2 N13 180.0(2) 3_565 . ?
N13 Mn2 N33 88.45(11) 3_565 1_455 ?
N13 Mn2 N33 91.55(11) . 1_455 ?
N13 Mn2 N33 88.45(11) . 3_665 ?
N13 Mn2 N33 91.55(11) 3_565 3_665 ?
N13 Mn2 N41 89.94(13) 3_565 3_565 ?
N13 Mn2 N41 90.06(13) 3_565 . ?
N13 Mn2 N41 89.94(13) . . ?
N13 Mn2 N41 90.06(13) . 3_565 ?
N33 Mn2 N33 180.00(18) 3_665 1_455 ?
N33 Mn2 N41 88.20(12) 3_665 . ?
N33 Mn2 N41 91.80(12) 3_665 3_565 ?
N33 Mn2 N41 88.20(12) 1_455 3_565 ?
N33 Mn2 N41 91.80(12) 1_455 . ?
N41 Mn2 N41 180.0 3_565 . ?
C12 N11 Mn1 128.8(3) . . ?
C12 N11 C15 104.0(3) . . ?
C15 N11 Mn1 127.0(3) . . ?
N11 C12 H12 122.7 . . ?
N13 C12 N11 114.6(3) . . ?
N13 C12 H12 122.7 . . ?
C12 N13 Mn2 128.3(3) . . ?
C12 N13 C14 103.6(3) . . ?
C14 N13 Mn2 127.3(3) . . ?
N13 C14 H14 125.4 . . ?
C15 C14 N13 109.2(3) . . ?
C15 C14 H14 125.4 . . ?
N11 C15 H15 125.7 . . ?
C14 C15 N11 108.6(3) . . ?
C14 C15 H15 125.7 . . ?
C22 N21 Mn1 130.7(3) . . ?
C22 N21 C25 105.2(3) . . ?
C25 N21 Mn1 124.1(3) . . ?
N21 C22 H22 123.1 . . ?
N21 C22 N23 113.7(4) . . ?
N23 C22 H22 123.1 . . ?
C22 N23 Mn1 126.1(3) . 4_566 ?
C22 N23 C24 104.0(3) . . ?
C24 N23 Mn1 129.8(2) . 4_566 ?
N23 C24 H24 125.3 . . ?
C25 C24 N23 109.5(3) . . ?
C25 C24 H24 125.3 . . ?
N21 C25 H25 126.2 . . ?
C24 C25 N21 107.7(4) . . ?
C24 C25 H25 126.2 . . ?
C32 N31 Mn1 123.7(3) . . ?
C32 N31 C35 103.9(3) . . ?
C35 N31 Mn1 132.3(3) . . ?
N31 C32 H32 122.9 . . ?
N33 C32 N31 114.2(4) . . ?
N33 C32 H32 122.9 . . ?
C32 N33 Mn2 128.5(3) . 1_655 ?
C32 N33 C34 104.5(3) . . ?
C34 N33 Mn2 126.1(3) . 1_655 ?
N33 C34 H34 125.6 . . ?
N33 C34 C35 108.8(4) . . ?
C35 C34 H34 125.6 . . ?
N31 C35 C34 108.6(4) . . ?
N31 C35 H35 125.7 . . ?
C34 C35 H35 125.7 . . ?
C42 N41 Mn2 127.5(3) . . ?
C42 N41 C45 104.4(4) . . ?
C45 N41 Mn2 125.9(3) . . ?
N41 C42 H42 123.9 . . ?
N43 C42 N41 112.2(4) . . ?
N43 C42 H42 123.9 . . ?
C42 N43 H43 126.8 . . ?
C42 N43 C44 106.4(4) . . ?
C44 N43 H43 126.8 . . ?
N43 C44 H44 126.9 . . ?
C45 C44 N43 106.2(4) . . ?
C45 C44 H44 126.9 . . ?
N41 C45 H45 124.6 . . ?
C44 C45 N41 110.8(4) . . ?
C44 C45 H45 124.6 . . ?

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
Mn1 N11 C12 N13 175.5(3) . . . . ?
Mn1 N11 C15 C14 -175.4(3) . . . . ?
Mn1 N21 C22 N23 177.7(3) . . . . ?
Mn1 N21 C25 C24 -178.1(3) . . . . ?
Mn1 N23 C24 C25 176.1(3) 4_566 . . . ?
Mn1 N31 C32 N33 178.5(2) . . . . ?
Mn1 N31 C35 C34 -178.4(3) . . . . ?
Mn2 N13 C14 C15 170.7(3) . . . . ?
Mn2 N33 C34 C35 169.9(3) 1_655 . . . ?
Mn2 N41 C42 N43 162.6(3) . . . . ?
Mn2 N41 C45 C44 -162.9(3) . . . . ?
N11 C12 N13 Mn2 -170.7(3) . . . . ?
N11 C12 N13 C14 -0.3(5) . . . . ?
C12 N11 C15 C14 -0.2(5) . . . . ?
C12 N13 C14 C15 0.2(5) . . . . ?
N13 C14 C15 N11 0.0(5) . . . . ?
C15 N11 C12 N13 0.3(5) . . . . ?
N21 C22 N23 Mn1 -176.0(3) . . . 4_566 ?
N21 C22 N23 C24 0.7(5) . . . . ?
C22 N21 C25 C24 0.4(4) . . . . ?
C22 N23 C24 C25 -0.4(4) . . . . ?
N23 C24 C25 N21 0.0(5) . . . . ?
C25 N21 C22 N23 -0.7(5) . . . . ?
N31 C32 N33 Mn2 -169.0(2) . . . 1_655 ?
N31 C32 N33 C34 0.4(4) . . . . ?
C32 N31 C35 C34 0.9(5) . . . . ?
C32 N33 C34 C35 0.2(5) . . . . ?
N33 C34 C35 N31 -0.7(5) . . . . ?
C35 N31 C32 N33 -0.8(4) . . . . ?
N41 C42 N43 C44 0.7(5) . . . . ?
C42 N41 C45 C44 1.1(5) . . . . ?
C42 N43 C44 C45 0.1(5) . . . . ?
N43 C44 C45 N41 -0.8(6) . . . . ?
C45 N41 C42 N43 -1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.266
_oxdiff_exptl_absorpt_empirical_full_min 0.560
