# Supplementary Information (SI) for Materials Horizons.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2368805'
loop_
_audit_author_name
_audit_author_address
'Chengyuan Wang'
;Anhui University
China
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_audit_creation_date             2024-10-12
_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         'C20 H21 N O3'
_chemical_formula_sum            'C20 H21 N O3'
_chemical_formula_weight         323.38
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.4917(18)
_cell_length_b                   19.911(6)
_cell_length_c                   12.759(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.73(2)
_cell_angle_gamma                90
_cell_volume                     1649.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1362
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      4.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3133
_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            Yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14629
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.292
_diffrn_reflns_theta_min         4.116
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
 1827 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                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2248
_reflns_number_total             2958
_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 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.017
_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)+(0.0469P)²+0.1531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0857
_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:
 C00K(H00D,H00F), C00L(H00K,H00L)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J)
2.c Idealised Me refined as rotating group:
 C00M(H00M,H00N,H00O), C00N(H00P,H00Q,H00R), C00O(H00S,H00T,H00U)
;
_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
O001 O 0.40456(14) 0.60754(4) 0.52052(7) 0.0251(2) Uani 1 1 d . . . . .
O002 O 0.26458(15) 0.56490(5) 0.66031(7) 0.0326(2) Uani 1 1 d . . . . .
O003 O 0.76106(16) 0.40796(5) 1.02438(7) 0.0355(3) Uani 1 1 d . . . . .
N004 N 0.66151(18) 0.72354(6) 0.22392(9) 0.0294(3) Uani 1 1 d . . . . .
C005 C 0.6220(2) 0.54054(6) 0.63744(10) 0.0228(3) Uani 1 1 d . . . . .
C006 C 0.5686(2) 0.62204(6) 0.45775(10) 0.0230(3) Uani 1 1 d . . . . .
C007 C 0.4215(2) 0.56932(6) 0.61089(10) 0.0236(3) Uani 1 1 d . . . . .
C008 C 0.6496(2) 0.50327(6) 0.73735(10) 0.0235(3) Uani 1 1 d . . . . .
C009 C 0.7612(2) 0.59498(6) 0.48208(10) 0.0242(3) Uani 1 1 d . . . . .
C00A C 0.7807(2) 0.55362(6) 0.57237(10) 0.0245(3) Uani 1 1 d . . . . .
H00A H 0.911181 0.534177 0.587939 0.029 Uiso 1 1 calc R U . . .
C00B C 0.5309(2) 0.66423(6) 0.37441(10) 0.0253(3) Uani 1 1 d . . . . .
H00B H 0.396024 0.681084 0.361684 0.030 Uiso 1 1 calc R U . . .
C00C C 0.4908(2) 0.46858(6) 0.78620(10) 0.0262(3) Uani 1 1 d . . . . .
H00C H 0.358377 0.467302 0.753744 0.031 Uiso 1 1 calc R U . . .
C00D C 0.6925(2) 0.68224(6) 0.30835(10) 0.0256(3) Uani 1 1 d . . . . .
C00E C 0.8430(2) 0.50281(7) 0.78764(10) 0.0263(3) Uani 1 1 d . . . . .
H00E H 0.954789 0.525607 0.756025 0.032 Uiso 1 1 calc R U . . .
C00F C 0.7137(2) 0.43691(6) 0.92973(10) 0.0272(3) Uani 1 1 d . . . . .
C00G C 0.8753(2) 0.47017(7) 0.88167(10) 0.0285(3) Uani 1 1 d . . . . .
H00G H 1.008179 0.470416 0.913705 0.034 Uiso 1 1 calc R U . . .
C00H C 0.5219(2) 0.43584(6) 0.88126(10) 0.0276(3) Uani 1 1 d . . . . .
H00H H 0.411108 0.412657 0.913059 0.033 Uiso 1 1 calc R U . . .
C00I C 0.9217(2) 0.61293(7) 0.41522(10) 0.0292(3) Uani 1 1 d . . . . .
H00I H 1.055901 0.595540 0.428216 0.035 Uiso 1 1 calc R U . . .
C00J C 0.8898(2) 0.65494(7) 0.33157(11) 0.0295(3) Uani 1 1 d . . . . .
H00J H 1.002406 0.666075 0.288050 0.035 Uiso 1 1 calc R U . . .
C00K C 0.8336(2) 0.75310(7) 0.16807(11) 0.0331(3) Uani 1 1 d . . . . .
H00D H 0.949883 0.759892 0.217914 0.040 Uiso 1 1 calc R U . . .
H00F H 0.791749 0.797744 0.141073 0.040 Uiso 1 1 calc R U . . .
C00L C 0.4581(2) 0.74859(7) 0.19527(11) 0.0323(3) Uani 1 1 d . . . . .
H00K H 0.355267 0.712902 0.208024 0.039 Uiso 1 1 calc R U . . .
H00L H 0.455009 0.758957 0.119372 0.039 Uiso 1 1 calc R U . . .
C00M C 0.6007(3) 0.37446(8) 1.07781(11) 0.0390(4) Uani 1 1 d . . . . .
H00M H 0.552613 0.336198 1.035815 0.058 Uiso 1 1 calc R U . . .
H00N H 0.486126 0.405640 1.088724 0.058 Uiso 1 1 calc R U . . .
H00O H 0.652451 0.358389 1.145798 0.058 Uiso 1 1 calc R U . . .
C00N C 0.9063(3) 0.71058(8) 0.07757(12) 0.0418(4) Uani 1 1 d . . . . .
H00P H 0.794148 0.705489 0.026065 0.063 Uiso 1 1 calc R U . . .
H00Q H 0.948001 0.666242 0.103580 0.063 Uiso 1 1 calc R U . . .
H00R H 1.024015 0.732461 0.044421 0.063 Uiso 1 1 calc R U . . .
C00O C 0.3975(3) 0.81119(7) 0.25597(13) 0.0406(4) Uani 1 1 d . . . . .
H00S H 0.260019 0.825863 0.233126 0.061 Uiso 1 1 calc R U . . .
H00T H 0.497315 0.847038 0.242777 0.061 Uiso 1 1 calc R U . . .
H00U H 0.396173 0.800968 0.331095 0.061 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
O001 C006 1.3712(16) . ?
O001 C007 1.3846(16) . ?
O002 C007 1.2080(16) . ?
O003 C00F 1.3695(17) . ?
O003 C00M 1.4184(18) . ?
N004 C00D 1.3680(17) . ?
N004 C00K 1.4570(18) . ?
N004 C00L 1.4537(19) . ?
C005 C007 1.4583(19) . ?
C005 C008 1.4838(18) . ?
C005 C00A 1.3565(19) . ?
C006 C009 1.3930(19) . ?
C006 C00B 1.3745(19) . ?
C008 C00C 1.3941(19) . ?
C008 C00E 1.403(2) . ?
C009 C00A 1.4204(19) . ?
C009 C00I 1.4013(19) . ?
C00A H00A 0.9500 . ?
C00B H00B 0.9500 . ?
C00B C00D 1.4007(19) . ?
C00C H00C 0.9500 . ?
C00C C00H 1.3893(19) . ?
C00D C00J 1.419(2) . ?
C00E H00E 0.9500 . ?
C00E C00G 1.3780(19) . ?
C00F C00G 1.390(2) . ?
C00F C00H 1.383(2) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00J 1.370(2) . ?
C00J H00J 0.9500 . ?
C00K H00D 0.9900 . ?
C00K H00F 0.9900 . ?
C00K C00N 1.512(2) . ?
C00L H00K 0.9900 . ?
C00L H00L 0.9900 . ?
C00L C00O 1.522(2) . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00O H00S 0.9800 . ?
C00O H00T 0.9800 . ?
C00O H00U 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
C006 O001 C007 123.23(10) . . ?
C00F O003 C00M 117.63(12) . . ?
C00D N004 C00K 121.46(12) . . ?
C00D N004 C00L 121.90(11) . . ?
C00L N004 C00K 115.98(11) . . ?
C007 C005 C008 119.57(12) . . ?
C00A C005 C007 117.71(12) . . ?
C00A C005 C008 122.53(13) . . ?
O001 C006 C009 119.35(11) . . ?
O001 C006 C00B 116.66(12) . . ?
C00B C006 C009 123.98(12) . . ?
O001 C007 C005 118.07(11) . . ?
O002 C007 O001 114.60(12) . . ?
O002 C007 C005 127.32(12) . . ?
C00C C008 C005 123.38(12) . . ?
C00C C008 C00E 117.05(12) . . ?
C00E C008 C005 119.57(12) . . ?
C006 C009 C00A 118.38(12) . . ?
C006 C009 C00I 115.98(12) . . ?
C00I C009 C00A 125.62(12) . . ?
C005 C00A C009 123.18(13) . . ?
C005 C00A H00A 118.4 . . ?
C009 C00A H00A 118.4 . . ?
C006 C00B H00B 120.2 . . ?
C006 C00B C00D 119.66(13) . . ?
C00D C00B H00B 120.2 . . ?
C008 C00C H00C 119.2 . . ?
C00H C00C C008 121.52(13) . . ?
C00H C00C H00C 119.2 . . ?
N004 C00D C00B 121.59(13) . . ?
N004 C00D C00J 121.20(12) . . ?
C00B C00D C00J 117.19(12) . . ?
C008 C00E H00E 119.1 . . ?
C00G C00E C008 121.76(13) . . ?
C00G C00E H00E 119.1 . . ?
O003 C00F C00G 115.30(13) . . ?
O003 C00F C00H 125.34(13) . . ?
C00H C00F C00G 119.35(12) . . ?
C00E C00G C00F 120.12(14) . . ?
C00E C00G H00G 119.9 . . ?
C00F C00G H00G 119.9 . . ?
C00C C00H H00H 119.9 . . ?
C00F C00H C00C 120.19(13) . . ?
C00F C00H H00H 119.9 . . ?
C009 C00I H00I 119.2 . . ?
C00J C00I C009 121.58(13) . . ?
C00J C00I H00I 119.2 . . ?
C00D C00J H00J 119.2 . . ?
C00I C00J C00D 121.60(13) . . ?
C00I C00J H00J 119.2 . . ?
N004 C00K H00D 108.9 . . ?
N004 C00K H00F 108.9 . . ?
N004 C00K C00N 113.33(12) . . ?
H00D C00K H00F 107.7 . . ?
C00N C00K H00D 108.9 . . ?
C00N C00K H00F 108.9 . . ?
N004 C00L H00K 109.0 . . ?
N004 C00L H00L 109.0 . . ?
N004 C00L C00O 113.14(13) . . ?
H00K C00L H00L 107.8 . . ?
C00O C00L H00K 109.0 . . ?
C00O C00L H00L 109.0 . . ?
O003 C00M H00M 109.5 . . ?
O003 C00M H00N 109.5 . . ?
O003 C00M H00O 109.5 . . ?
H00M C00M H00N 109.5 . . ?
H00M C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C00K C00N H00P 109.5 . . ?
C00K C00N H00Q 109.5 . . ?
C00K C00N H00R 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
H00P C00N H00R 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
C00L C00O H00S 109.5 . . ?
C00L C00O H00T 109.5 . . ?
C00L C00O H00U 109.5 . . ?
H00S C00O H00T 109.5 . . ?
H00S C00O H00U 109.5 . . ?
H00T C00O H00U 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
O001 C006 C009 C00A -0.63(18) . . . . ?
O001 C006 C009 C00I -179.05(11) . . . . ?
O001 C006 C00B C00D 178.70(11) . . . . ?
O003 C00F C00G C00E -178.06(12) . . . . ?
O003 C00F C00H C00C 178.31(12) . . . . ?
N004 C00D C00J C00I -179.23(13) . . . . ?
C005 C008 C00C C00H -178.21(12) . . . . ?
C005 C008 C00E C00G 178.56(12) . . . . ?
C006 O001 C007 O002 175.62(11) . . . . ?
C006 O001 C007 C005 -3.05(17) . . . . ?
C006 C009 C00A C005 -1.67(19) . . . . ?
C006 C009 C00I C00J 0.4(2) . . . . ?
C006 C00B C00D N004 179.33(12) . . . . ?
C006 C00B C00D C00J 0.35(18) . . . . ?
C007 O001 C006 C009 3.02(17) . . . . ?
C007 O001 C006 C00B -175.81(11) . . . . ?
C007 C005 C008 C00C 28.92(18) . . . . ?
C007 C005 C008 C00E -150.21(12) . . . . ?
C007 C005 C00A C009 1.59(19) . . . . ?
C008 C005 C007 O001 175.81(10) . . . . ?
C008 C005 C007 O002 -2.7(2) . . . . ?
C008 C005 C00A C009 -173.36(12) . . . . ?
C008 C00C C00H C00F -0.18(19) . . . . ?
C008 C00E C00G C00F -0.5(2) . . . . ?
C009 C006 C00B C00D -0.07(19) . . . . ?
C009 C00I C00J C00D -0.1(2) . . . . ?
C00A C005 C007 O001 0.70(17) . . . . ?
C00A C005 C007 O002 -177.78(13) . . . . ?
C00A C005 C008 C00C -156.22(13) . . . . ?
C00A C005 C008 C00E 24.65(18) . . . . ?
C00A C009 C00I C00J -177.87(13) . . . . ?
C00B C006 C009 C00A 178.11(12) . . . . ?
C00B C006 C009 C00I -0.31(19) . . . . ?
C00B C00D C00J C00I -0.2(2) . . . . ?
C00C C008 C00E C00G -0.62(19) . . . . ?
C00D N004 C00K C00N 91.00(17) . . . . ?
C00D N004 C00L C00O 84.15(16) . . . . ?
C00E C008 C00C C00H 0.94(19) . . . . ?
C00G C00F C00H C00C -0.93(19) . . . . ?
C00H C00F C00G C00E 1.2(2) . . . . ?
C00I C009 C00A C005 176.58(13) . . . . ?
C00K N004 C00D C00B 167.43(12) . . . . ?
C00K N004 C00D C00J -13.63(19) . . . . ?
C00K N004 C00L C00O -86.59(15) . . . . ?
C00L N004 C00D C00B -2.80(19) . . . . ?
C00L N004 C00D C00J 176.13(13) . . . . ?
C00L N004 C00K C00N -98.22(15) . . . . ?
C00M O003 C00F C00G 178.80(12) . . . . ?
C00M O003 C00F C00H -0.46(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '50.0 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   0.5
_STOE_evaluation_integration_EMS 0.020
_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 94.9
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 137.1
_STOE_evaluation_LANA_max_2theta_desired 137.1
_STOE_evaluation_LANA_mean_redundancy 2.4
_STOE_evaluation_LANA_number_refls_after_OR 13590
_STOE_evaluation_LANA_number_refls_outliers 1742
_STOE_evaluation_LANA_number_refls_total 15332
_STOE_evaluation_LANA_number_refls_unique 5776
_STOE_evaluation_LANA_number_refls_written 13590
_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          15.1   29.5   43.9   58.3   72.7   87.1  101.5  115.9  130.3
#----------------------------------------------------------------------------
<Resolution>    5.11   2.90   2.03   1.54   1.29   1.12   1.00   0.91   0.86
N(total)         111    347    673   1662   3455   2850   2725   2325   1184
<Redundancy>     2.0    1.8    1.7    2.5    3.4    2.6    2.3    2.0    1.7
Complet. [%%]   100.0   96.8   97.9   99.1  100.0   99.9   99.3   97.8   72.6
<I/sigma>      151.8   89.0   40.0   19.3   14.2   13.6    9.7    6.9    7.2
R(int)         0.007  0.009  0.016  0.020  0.021  0.021  0.030  0.047  0.048
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     2
_STOE_measurement_max_exposure_per_frame '3.0 s'
_STOE_measurement_mean_exposure_per_frame '2.5 s'
_STOE_measurement_min_exposure_per_frame '1.0 s'
_STOE_measurement_total_exposure_time '74 min'
_STOE_measurement_total_frame_number 1760
_STOE_measurement_total_run_number 27
_STOE_measurement_tube_power     '30.0 W'
