# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_pna21
_database_code_depnum_ccdc_archive 'CCDC 2312146'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H11 Br O4'
_chemical_formula_sum            'C16 H11 Br O4'
_chemical_formula_weight         347.16
_chemical_absolute_configuration rm
_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 0.0148 0.0071 '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'
Br Br -0.9469 1.0438 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0413 0.0251 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.3243(10)
_cell_length_b                   11.4688(7)
_cell_length_c                   8.7762(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1441.78(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8701
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      64.02
_cell_measurement_theta_min      5.52
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.3579
_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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.015
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9338
_diffrn_reflns_point_group_measured_fraction_full 0.823
_diffrn_reflns_point_group_measured_fraction_max 0.779
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         63.992
_diffrn_reflns_theta_min         6.144
_diffrn_ambient_temperature      180.0
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            Dectris
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.972
_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 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Ga Metaljet D2'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.508
_reflns_Friedel_fraction_full    0.634
_reflns_Friedel_fraction_max     0.561
_reflns_number_gt                2277
_reflns_number_total             2842
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 712 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.031
_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)+(0.0622P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br1 Br 0.58834(4) -0.11050(3) 0.52280(12) 0.0681(2) Uani 1 1 d . . . . .
C1 C 0.6312(3) 0.0468(3) 0.5133(7) 0.0422(8) Uani 1 1 d . . . . .
C2 C 0.7173(3) 0.0688(3) 0.4539(5) 0.0382(9) Uani 1 1 d . . . . .
H2 H 0.7553 0.0069 0.4176 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7486(3) 0.1844(3) 0.4473(5) 0.0358(8) Uani 1 1 d . . . . .
C4 C 0.6935(3) 0.2753(3) 0.5020(5) 0.0344(8) Uani 1 1 d . . . . .
C5 C 0.6053(3) 0.2493(3) 0.5617(4) 0.0360(9) Uani 1 1 d . . . . .
C6 C 0.5745(3) 0.1347(4) 0.5680(5) 0.0406(10) Uani 1 1 d . . . . .
H6 H 0.5149 0.1169 0.6096 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7279(3) 0.3986(3) 0.4975(5) 0.0347(8) Uani 1 1 d . . . . .
C8 C 0.8024(3) 0.4320(3) 0.5892(5) 0.0362(8) Uani 1 1 d . . . . .
H8 H 0.8302 0.3769 0.6560 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8366(3) 0.5451(3) 0.5839(5) 0.0360(8) Uani 1 1 d . . . . .
H9 H 0.8871 0.5672 0.6479 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7974(3) 0.6262(3) 0.4858(4) 0.0333(9) Uani 1 1 d . . . . .
C11 C 0.7221(3) 0.5934(4) 0.3934(6) 0.0420(9) Uani 1 1 d . . . . .
H11 H 0.6949 0.6482 0.3255 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6873(3) 0.4803(4) 0.4012(5) 0.0417(9) Uani 1 1 d . . . . .
H12 H 0.6352 0.4588 0.3402 0.050 Uiso 1 1 calc R U . . .
C13 C 0.8400(3) 0.2040(4) 0.3729(6) 0.0454(10) Uani 1 1 d . . . . .
H13 H 0.8604 0.2821 0.3594 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5451(3) 0.3408(4) 0.6314(5) 0.0406(9) Uani 1 1 d . . . . .
H14 H 0.5702 0.4169 0.6437 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8347(3) 0.7465(3) 0.4697(4) 0.0340(8) Uani 1 1 d . . . . .
C16 C 0.9458(4) 0.8818(3) 0.5585(6) 0.0447(10) Uani 1 1 d . . . . .
H16A H 0.9790 0.8834 0.4609 0.067 Uiso 1 1 calc R U . . .
H16B H 0.9906 0.8916 0.6419 0.067 Uiso 1 1 calc R U . . .
H16C H 0.9000 0.9451 0.5615 0.067 Uiso 1 1 calc R U . . .
O1 O 0.8900(3) 0.1270(3) 0.3286(5) 0.0584(10) Uani 1 1 d . . . . .
O2 O 0.4664(3) 0.3232(3) 0.6727(4) 0.0541(8) Uani 1 1 d . . . . .
O3 O 0.8985(2) 0.7712(2) 0.5752(3) 0.0408(7) Uani 1 1 d . . . . .
O4 O 0.8117(2) 0.8132(2) 0.3710(4) 0.0413(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.907(3) . ?
C1 C2 1.362(6) . ?
C1 C6 1.382(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(5) . ?
C3 C4 1.393(6) . ?
C3 C13 1.481(6) . ?
C4 C5 1.400(6) . ?
C4 C7 1.499(5) . ?
C5 C6 1.387(6) . ?
C5 C14 1.490(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(6) . ?
C7 C12 1.390(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C10 C11 1.401(6) . ?
C10 C15 1.485(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 O1 1.201(6) . ?
C14 H14 0.9500 . ?
C14 O2 1.201(6) . ?
C15 O3 1.332(5) . ?
C15 O4 1.202(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 O3 1.445(5) . ?

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
C2 C1 Br1 118.9(3) . . ?
C2 C1 C6 122.0(3) . . ?
C6 C1 Br1 119.0(3) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C13 116.5(4) . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 C13 122.6(4) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C7 120.5(3) . . ?
C4 C5 C14 121.7(3) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 C14 117.8(4) . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C4 119.9(3) . . ?
C8 C7 C12 119.2(3) . . ?
C12 C7 C4 120.9(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 C15 122.4(4) . . ?
C11 C10 C15 118.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.5(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C3 C13 H13 118.0 . . ?
O1 C13 C3 123.9(4) . . ?
O1 C13 H13 118.0 . . ?
C5 C14 H14 118.4 . . ?
O2 C14 C5 123.3(4) . . ?
O2 C14 H14 118.4 . . ?
O3 C15 C10 112.2(3) . . ?
O4 C15 C10 124.1(4) . . ?
O4 C15 O3 123.6(3) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
C15 O3 C16 116.0(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
Br1 C1 C2 C3 -179.9(3) . . . . ?
Br1 C1 C6 C5 179.9(3) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C1 C2 C3 C13 -176.3(5) . . . . ?
C2 C1 C6 C5 0.5(8) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C2 C3 C4 C7 178.8(4) . . . . ?
C2 C3 C13 O1 -5.2(7) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C3 C4 C5 C14 176.0(4) . . . . ?
C3 C4 C7 C8 -67.6(6) . . . . ?
C3 C4 C7 C12 111.5(5) . . . . ?
C4 C3 C13 O1 177.9(5) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C4 C5 C14 O2 174.0(4) . . . . ?
C4 C7 C8 C9 178.5(4) . . . . ?
C4 C7 C12 C11 -177.4(4) . . . . ?
C5 C4 C7 C8 112.2(4) . . . . ?
C5 C4 C7 C12 -68.8(6) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
C6 C5 C14 O2 -10.8(6) . . . . ?
C7 C4 C5 C6 -178.9(4) . . . . ?
C7 C4 C5 C14 -3.8(6) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C7 C12 C11 1.7(7) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C8 C9 C10 C15 -176.6(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C9 C10 C15 O3 -9.8(5) . . . . ?
C9 C10 C15 O4 168.7(4) . . . . ?
C10 C11 C12 C7 -1.5(7) . . . . ?
C10 C15 O3 C16 173.6(3) . . . . ?
C11 C10 C15 O3 172.7(4) . . . . ?
C11 C10 C15 O4 -8.8(6) . . . . ?
C12 C7 C8 C9 -0.6(6) . . . . ?
C13 C3 C4 C5 175.9(4) . . . . ?
C13 C3 C4 C7 -4.3(6) . . . . ?
C14 C5 C6 C1 -175.9(4) . . . . ?
C15 C10 C11 C12 177.8(4) . . . . ?
O4 C15 O3 C16 -4.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_awi-51-1ster
_database_code_depnum_ccdc_archive 'CCDC 2312147'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2023-11-13
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N2 O2'
_chemical_formula_sum            'C28 H22 N2 O2'
_chemical_formula_weight         418.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.9945(16)
_cell_length_b                   10.1084(12)
_cell_length_c                   11.4916(15)
_cell_angle_alpha                82.539(10)
_cell_angle_beta                 73.454(11)
_cell_angle_gamma                76.360(11)
_cell_volume                     1079.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5367
_cell_measurement_temperature    180
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      1.85
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.1396
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8450
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      '667 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2078
_reflns_number_total             4194
_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 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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         0.548
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.1171
_refine_ls_restrained_S_all      0.973
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2769
_refine_ls_wR_factor_ref         0.3287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
O1 O 0.3208(3) 0.6759(3) -0.0045(3) 0.0498(9) Uani 1 1 d . . . . .
O2 O 0.3597(4) 0.8877(3) -0.0424(3) 0.0687(11) Uani 1 1 d . . . . .
N1 N 0.3324(4) 0.9518(3) 0.6316(3) 0.0439(9) Uani 1 1 d . . . . .
N2 N 0.8935(4) 0.4135(3) 0.3480(3) 0.0458(10) Uani 1 1 d . . . . .
C1 C 0.2531(5) 0.7000(5) -0.1039(4) 0.0528(13) Uani 1 1 d . . . . .
H1A H 0.318185 0.731338 -0.177969 0.079 Uiso 1 1 calc R U . . .
H1B H 0.165069 0.769861 -0.083095 0.079 Uiso 1 1 calc R U . . .
H1C H 0.230320 0.615119 -0.117512 0.079 Uiso 1 1 calc R U . . .
C2 C 0.3675(5) 0.7815(4) 0.0174(4) 0.0411(10) Uani 1 1 d . . . . .
C3 C 0.4275(5) 0.7539(4) 0.1253(3) 0.0376(10) Uani 1 1 d . . . . .
C4 C 0.4567(5) 0.8618(4) 0.1684(4) 0.0431(11) Uani 1 1 d . . . . .
H4 H 0.441787 0.949953 0.127795 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5080(5) 0.8423(4) 0.2708(4) 0.0396(10) Uani 1 1 d . . . . .
H5 H 0.527219 0.917711 0.300004 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5316(4) 0.7145(4) 0.3315(3) 0.0364(10) Uani 1 1 d . . . . .
C7 C 0.5015(5) 0.6053(4) 0.2869(4) 0.0400(10) Uani 1 1 d . . . . .
H7 H 0.516855 0.516925 0.326995 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4494(5) 0.6250(4) 0.1846(4) 0.0411(11) Uani 1 1 d . . . . .
H8 H 0.428827 0.550484 0.155212 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5880(5) 0.6945(4) 0.4405(3) 0.0379(10) Uani 1 1 d . . . . .
C10 C 0.5161(5) 0.7698(4) 0.5432(3) 0.0400(11) Uani 1 1 d . . . . .
C11 C 0.5723(5) 0.7536(4) 0.6435(4) 0.0414(11) Uani 1 1 d . . . . .
H11 H 0.523105 0.806365 0.711501 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6994(5) 0.6614(4) 0.6451(4) 0.0445(11) Uani 1 1 d . . . . .
H12 H 0.736492 0.650746 0.714008 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7714(5) 0.5851(4) 0.5457(4) 0.0457(11) Uani 1 1 d . . . . .
H13 H 0.857825 0.521470 0.546860 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7178(5) 0.6010(4) 0.4434(4) 0.0408(11) Uani 1 1 d . . . . .
C15 C 0.3754(5) 0.8650(4) 0.5518(3) 0.0415(11) Uani 1 1 d . . . . .
H15 H 0.319365 0.860663 0.498684 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1991(5) 1.0440(4) 0.6474(4) 0.0410(11) Uani 1 1 d . . . . .
C17 C 0.1293(5) 1.0939(4) 0.5563(4) 0.0496(12) Uani 1 1 d . . . . .
H17 H 0.168939 1.062735 0.476719 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0029(6) 1.1886(5) 0.5826(5) 0.0581(13) Uani 1 1 d . . . . .
H18 H -0.043889 1.222179 0.520096 0.070 Uiso 1 1 calc R U . . .
C19 C -0.0583(6) 1.2364(5) 0.6974(5) 0.0630(15) Uani 1 1 d . . . . .
H19 H -0.145964 1.301426 0.714114 0.076 Uiso 1 1 calc R U . . .
C20 C 0.0127(6) 1.1862(5) 0.7886(4) 0.0599(14) Uani 1 1 d . . . . .
H20 H -0.027627 1.217471 0.868086 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1403(5) 1.0919(4) 0.7640(4) 0.0492(12) Uani 1 1 d . . . . .
H21 H 0.188096 1.059678 0.825965 0.059 Uiso 1 1 calc R U . . .
C22 C 0.8063(5) 0.5261(4) 0.3365(4) 0.0431(11) Uani 1 1 d . . . . .
H22 H 0.798304 0.562169 0.257680 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9897(5) 0.3511(4) 0.2452(4) 0.0419(11) Uani 1 1 d . . . . .
C24 C 1.0641(5) 0.4235(4) 0.1459(4) 0.0482(12) Uani 1 1 d . . . . .
H24 H 1.045698 0.520264 0.142912 0.058 Uiso 1 1 calc R U . . .
C25 C 1.1647(6) 0.3545(5) 0.0518(4) 0.0594(14) Uani 1 1 d . . . . .
H25 H 1.214052 0.404438 -0.016134 0.071 Uiso 1 1 calc R U . . .
C26 C 1.1941(6) 0.2131(5) 0.0557(4) 0.0569(13) Uani 1 1 d . . . . .
H26 H 1.264430 0.165849 -0.008412 0.068 Uiso 1 1 calc R U . . .
C27 C 1.1201(5) 0.1423(5) 0.1536(4) 0.0551(13) Uani 1 1 d . . . . .
H27 H 1.137121 0.045649 0.155529 0.066 Uiso 1 1 calc R U . . .
C28 C 1.0217(5) 0.2097(4) 0.2487(4) 0.0502(12) Uani 1 1 d . . . . .
H28 H 0.975243 0.158923 0.317570 0.060 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 C1 1.453(5) . ?
O1 C2 1.339(5) . ?
O2 C2 1.196(5) . ?
N1 C15 1.265(5) . ?
N1 C16 1.414(6) . ?
N2 C22 1.277(5) . ?
N2 C23 1.406(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.494(6) . ?
C3 C4 1.376(5) . ?
C3 C8 1.389(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(5) . ?
C6 C7 1.401(5) . ?
C6 C9 1.487(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(5) . ?
C9 C14 1.420(6) . ?
C10 C11 1.395(6) . ?
C10 C15 1.490(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(6) . ?
C14 C22 1.474(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(6) . ?
C16 C21 1.400(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.405(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.395(6) . ?
C23 C28 1.387(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(6) . ?
C28 H28 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
C2 O1 C1 115.5(3) . . ?
C15 N1 C16 122.0(4) . . ?
C22 N2 C23 120.8(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 113.1(4) . . ?
O2 C2 O1 123.2(4) . . ?
O2 C2 C3 123.6(4) . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 C8 120.0(4) . . ?
C8 C3 C2 122.0(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 C9 120.6(3) . . ?
C7 C6 C9 121.1(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 119.9(4) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C6 121.1(4) . . ?
C10 C9 C14 117.8(4) . . ?
C14 C9 C6 121.1(3) . . ?
C9 C10 C15 121.9(4) . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 C15 117.3(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C22 121.6(4) . . ?
C13 C14 C9 120.6(4) . . ?
C13 C14 C22 117.7(4) . . ?
N1 C15 C10 118.5(4) . . ?
N1 C15 H15 120.8 . . ?
C10 C15 H15 120.8 . . ?
C17 C16 N1 125.4(4) . . ?
C17 C16 C21 119.6(4) . . ?
C21 C16 N1 114.8(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.9(5) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.3(5) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
N2 C22 C14 121.2(4) . . ?
N2 C22 H22 119.4 . . ?
C14 C22 H22 119.4 . . ?
C24 C23 N2 123.2(4) . . ?
C28 C23 N2 117.8(4) . . ?
C28 C23 C24 118.7(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(4) . . ?
C27 C28 H28 119.7 . . ?

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
O1 C2 C3 C4 -169.4(4) . . . . ?
O1 C2 C3 C8 8.3(6) . . . . ?
O2 C2 C3 C4 9.5(7) . . . . ?
O2 C2 C3 C8 -172.8(4) . . . . ?
N1 C16 C17 C18 -176.9(4) . . . . ?
N1 C16 C21 C20 177.8(4) . . . . ?
N2 C23 C24 C25 175.3(4) . . . . ?
N2 C23 C28 C27 -176.9(4) . . . . ?
C1 O1 C2 O2 -2.6(6) . . . . ?
C1 O1 C2 C3 176.3(3) . . . . ?
C2 C3 C4 C5 177.8(4) . . . . ?
C2 C3 C8 C7 -178.0(4) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C4 C3 C8 C7 -0.3(6) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C4 C5 C6 C9 179.3(4) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C5 C6 C9 C10 57.4(5) . . . . ?
C5 C6 C9 C14 -121.3(4) . . . . ?
C6 C7 C8 C3 0.3(6) . . . . ?
C6 C9 C10 C11 -177.9(3) . . . . ?
C6 C9 C10 C15 4.6(6) . . . . ?
C6 C9 C14 C13 178.7(4) . . . . ?
C6 C9 C14 C22 3.8(6) . . . . ?
C7 C6 C9 C10 -122.9(4) . . . . ?
C7 C6 C9 C14 58.4(5) . . . . ?
C8 C3 C4 C5 0.0(6) . . . . ?
C9 C6 C7 C8 -179.7(4) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C9 C10 C15 N1 -163.9(4) . . . . ?
C9 C14 C22 N2 -156.6(4) . . . . ?
C10 C9 C14 C13 0.0(6) . . . . ?
C10 C9 C14 C22 -175.0(4) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C11 C10 C15 N1 18.5(5) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 C9 -0.6(6) . . . . ?
C12 C13 C14 C22 174.5(4) . . . . ?
C13 C14 C22 N2 28.3(6) . . . . ?
C14 C9 C10 C11 0.8(6) . . . . ?
C14 C9 C10 C15 -176.7(3) . . . . ?
C15 N1 C16 C17 -28.9(6) . . . . ?
C15 N1 C16 C21 154.8(4) . . . . ?
C15 C10 C11 C12 176.6(4) . . . . ?
C16 N1 C15 C10 -178.8(3) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C17 C16 C21 C20 1.2(6) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C16 -0.9(7) . . . . ?
C21 C16 C17 C18 -0.7(6) . . . . ?
C22 N2 C23 C24 41.6(7) . . . . ?
C22 N2 C23 C28 -144.8(4) . . . . ?
C23 N2 C22 C14 -172.3(4) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C24 C23 C28 C27 -3.0(7) . . . . ?
C24 C25 C26 C27 1.1(8) . . . . ?
C25 C26 C27 C28 -2.3(8) . . . . ?
C26 C27 C28 C23 3.3(8) . . . . ?
C28 C23 C24 C25 1.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 86.2
_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 66.7
_STOE_evaluation_LANA_max_2theta_desired 66.7
_STOE_evaluation_LANA_mean_redundancy 1.8
_STOE_evaluation_LANA_number_refls_after_OR 13260
_STOE_evaluation_LANA_number_refls_outliers 1037
_STOE_evaluation_LANA_number_refls_total 14297
_STOE_evaluation_LANA_number_refls_unique 7225
_STOE_evaluation_LANA_number_refls_written 13260
_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           6.4   13.6   20.8   28.0   35.2   42.4   49.6   56.8   64.0
#----------------------------------------------------------------------------
<Resolution>    5.26   2.89   1.94   1.46   1.17   0.98   0.85   0.75   0.69
N(total)         110    373    712   1290   1963   2516   2943   3169   1221
<Redundancy>     2.6    2.2    2.0    2.1    2.1    2.0    1.9    1.7    1.3
Complet. [%%]   100.0   99.3   99.7   99.1   99.2   98.3   98.0   95.2   49.1
<I/sigma>      114.0   60.1   28.5   10.1    6.7    2.7    1.1    0.6    0.4
R(int)         0.057  0.086  0.090  0.126  0.166  0.208  0.324  0.426  0.527
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     Awi-51-1ster
_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 '3.7 h'
_STOE_measurement_total_frame_number 667
_STOE_measurement_total_run_number 9
_STOE_measurement_tube_power     '50.0 W'
