# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_23-2
_database_code_depnum_ccdc_archive 'CCDC 2302860'
loop_
_audit_author_name
_audit_author_address
'Wucheng Xie'
;Foshan University
China
;
_audit_update_record             
;
2023-10-23 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 N2 O'
_chemical_formula_sum            'C10 H10 N2 O'
_chemical_formula_weight         174.20
_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.4933(3)
_cell_length_b                   9.0418(3)
_cell_length_c                   21.8135(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.356(4)
_cell_angle_gamma                90
_cell_volume                     1835.74(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1996
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      73.0010
_cell_measurement_theta_min      4.1070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3227
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.295
_diffrn_reflns_theta_min         4.134
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  64.00   1.00    1.00    --   40.73 -38.00  60.00   83
  2  ω     94.00 171.00   1.00    2.82    --  106.95  30.00 120.00   77
  3  ω    151.00 177.00   1.00    2.82    --  106.95 125.00  30.00   26
  4  ω     93.00 161.00   1.00    2.82    --  106.95  30.00-120.00   68
  5  ω     64.00 119.00   1.00    2.82    --  106.95-125.00-180.00   55
  6  ω     32.00 139.00   1.00    2.82    --  106.95 -77.00 -30.00  107
  7  ω     31.00  77.00   1.00    2.82    --  106.95 -30.00 120.00   46
  8  ω    -65.00  10.00   1.00    1.00    --  -40.73  57.00 -30.00   75
  9  ω   -108.00 -21.00   1.00    1.00    --  -40.73 -38.00-180.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1043407000
_diffrn_orient_matrix_UB_12      0.0168474000
_diffrn_orient_matrix_UB_13      0.0633899000
_diffrn_orient_matrix_UB_21      0.1271018000
_diffrn_orient_matrix_UB_22      -0.0383922000
_diffrn_orient_matrix_UB_23      -0.0314138000
_diffrn_orient_matrix_UB_31      0.0191294000
_diffrn_orient_matrix_UB_32      0.1649843000
_diffrn_orient_matrix_UB_33      -0.0138771000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1574
_reflns_number_total             1793
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1793
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.075
_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)+(0.0809P)²+0.6792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C4(H4), C7(H7), C8(H8)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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 0.47710(10) 0.43697(13) 0.62454(5) 0.0463(3) Uani 1 1 d . . . . .
N1 N 0.60457(13) 0.67720(15) 0.58704(6) 0.0429(3) Uani 1 1 d . . . . .
N2 N 0.67879(13) 0.55318(16) 0.61202(7) 0.0483(4) Uani 1 1 d . . . . .
H2 H 0.770526 0.549149 0.615486 0.058 Uiso 1 1 calc R U . . .
C1 C 0.3971(2) 0.9975(2) 0.60313(10) 0.0567(5) Uani 1 1 d . . . . .
H1 H 0.337506 1.061005 0.576169 0.068 Uiso 1 1 calc R U . . .
C2 C 0.4224(2) 1.0203(2) 0.66630(10) 0.0631(5) Uani 1 1 d . U . . .
H2A H 0.379600 1.100402 0.682149 0.076 Uiso 1 1 calc R U . . .
C3 C 0.5113(2) 0.9256(2) 0.70765(9) 0.0618(5) Uani 1 1 d . U . . .
H3 H 0.526246 0.944085 0.750379 0.074 Uiso 1 1 calc R U . . .
C4 C 0.57766(17) 0.8048(2) 0.68622(8) 0.0522(5) Uani 1 1 d . . . . .
H4 H 0.635882 0.740892 0.713566 0.063 Uiso 1 1 calc R U . . .
C5 C 0.55284(15) 0.78396(18) 0.62201(7) 0.0403(4) Uani 1 1 d . . . . .
C6 C 0.46280(16) 0.87654(17) 0.57965(7) 0.0435(4) Uani 1 1 d . . . . .
C7 C 0.46077(19) 0.81874(19) 0.51850(7) 0.0486(4) Uani 1 1 d . . . . .
H7 H 0.410068 0.857524 0.481121 0.058 Uiso 1 1 calc R U . . .
C8 C 0.54595(18) 0.69733(19) 0.52476(7) 0.0457(4) Uani 1 1 d . . . . .
H8 H 0.562160 0.637317 0.492226 0.055 Uiso 1 1 calc R U . . .
C9 C 0.60783(14) 0.43828(18) 0.63100(7) 0.0393(4) Uani 1 1 d . . . . .
C10 C 0.70164(18) 0.3153(2) 0.66093(9) 0.0528(4) Uani 1 1 d . . . . .
H10A H 0.709440 0.319558 0.705446 0.079 Uiso 1 1 calc R U . . .
H10B H 0.795371 0.325040 0.651041 0.079 Uiso 1 1 calc R U . . .
H10C H 0.660467 0.222268 0.645554 0.079 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0258(5) 0.0596(7) 0.0549(7) 0.0022(5) 0.0113(4) 0.0016(4)
N1 0.0366(6) 0.0507(8) 0.0421(7) 0.0061(5) 0.0095(5) 0.0017(5)
N2 0.0253(6) 0.0591(9) 0.0617(8) 0.0152(6) 0.0116(5) 0.0052(5)
C1 0.0582(11) 0.0472(10) 0.0694(11) 0.0007(8) 0.0244(9) -0.0022(8)
C2 0.0627(10) 0.0656(11) 0.0679(10) -0.0185(9) 0.0299(8) -0.0167(8)
C3 0.0592(10) 0.0793(12) 0.0527(9) -0.0211(8) 0.0252(7) -0.0286(8)
C4 0.0390(8) 0.0772(12) 0.0405(8) 0.0009(7) 0.0082(6) -0.0184(7)
C5 0.0320(7) 0.0498(9) 0.0409(8) 0.0012(6) 0.0117(6) -0.0090(6)
C6 0.0425(8) 0.0443(8) 0.0454(8) 0.0037(6) 0.0130(6) -0.0048(6)
C7 0.0552(10) 0.0503(9) 0.0401(8) 0.0085(7) 0.0086(7) 0.0006(7)
C8 0.0496(9) 0.0523(9) 0.0371(8) 0.0004(6) 0.0134(6) -0.0046(7)
C9 0.0269(7) 0.0539(9) 0.0386(7) 0.0009(6) 0.0100(5) 0.0036(6)
C10 0.0397(8) 0.0591(10) 0.0608(10) 0.0101(8) 0.0126(7) 0.0110(7)

_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 C9 1.2212(17) . ?
N1 N2 1.3783(19) . ?
N1 C5 1.379(2) . ?
N1 C8 1.375(2) . ?
N2 H2 0.8600 . ?
N2 C9 1.347(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(3) . ?
C1 C6 1.405(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.400(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(2) . ?
C5 C6 1.405(2) . ?
C6 C7 1.429(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.492(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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 C5 124.10(13) . . ?
C8 N1 N2 125.05(14) . . ?
C8 N1 C5 109.57(13) . . ?
N1 N2 H2 120.0 . . ?
C9 N2 N1 120.09(12) . . ?
C9 N2 H2 120.0 . . ?
C2 C1 H1 120.6 . . ?
C2 C1 C6 118.85(19) . . ?
C6 C1 H1 120.6 . . ?
C1 C2 H2A 119.3 . . ?
C1 C2 C3 121.42(18) . . ?
C3 C2 H2A 119.3 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.39(17) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 121.7 . . ?
C5 C4 C3 116.68(18) . . ?
C5 C4 H4 121.7 . . ?
N1 C5 C4 130.20(16) . . ?
N1 C5 C6 106.85(13) . . ?
C4 C5 C6 122.95(16) . . ?
C1 C6 C5 118.70(16) . . ?
C1 C6 C7 134.40(17) . . ?
C5 C6 C7 106.89(14) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 C6 107.71(15) . . ?
C8 C7 H7 126.1 . . ?
N1 C8 H8 125.5 . . ?
C7 C8 N1 108.93(14) . . ?
C7 C8 H8 125.5 . . ?
O1 C9 N2 122.03(14) . . ?
O1 C9 C10 123.28(14) . . ?
N2 C9 C10 114.69(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 C9 O1 3.1(2) . . . . ?
N1 N2 C9 C10 -176.18(14) . . . . ?
N1 C5 C6 C1 -178.93(14) . . . . ?
N1 C5 C6 C7 1.22(16) . . . . ?
N2 N1 C5 C4 10.0(2) . . . . ?
N2 N1 C5 C6 -169.67(13) . . . . ?
N2 N1 C8 C7 169.60(13) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C7 C8 -179.77(17) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
C2 C1 C6 C7 179.38(17) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C3 C4 C5 N1 178.84(14) . . . . ?
C3 C4 C5 C6 -1.5(2) . . . . ?
C4 C5 C6 C1 1.4(2) . . . . ?
C4 C5 C6 C7 -178.48(14) . . . . ?
C5 N1 N2 C9 76.6(2) . . . . ?
C5 N1 C8 C7 2.13(18) . . . . ?
C5 C6 C7 C8 0.04(18) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C6 C7 C8 N1 -1.31(19) . . . . ?
C8 N1 N2 C9 -89.06(19) . . . . ?
C8 N1 C5 C4 177.62(15) . . . . ?
C8 N1 C5 C6 -2.06(16) . . . . ?

_shelx_res_file                  
;
TITL 23-2_a.res in I2/a
    23-2.res
    created by SHELXL-2017/1 at 15:16:38 on 15-Jun-2022
REM Old TITL 23-2 in I2/a
REM SHELXT solution in I2/a
REM R1 0.161, Rweak 0.193, Alpha 0.017, Orientation as input
REM Formula found by SHELXT: C10 N2 O
CELL 1.54184 9.4933 9.0418 21.8135 90 101.356 90
ZERR 8 0.0003 0.0003 0.0009 0 0.004 0
LATT 2
SYMM 0.5-X,+Y,-Z
SFAC C H N O
UNIT 80 80 16 8
DELU C2 C3
SIMU 0.002 0.004 2 C2 C3

L.S. 10
PLAN  5
CONF
BOND $H
list 4
fmap 2 53
MORE -1
ACTA
OMIT 1 10 5
REM <olex2.extras>
REM <HklSrc "%.\\23-2.hkl">
REM </olex2.extras>

WGHT    0.080900    0.679200
FVAR       0.45278
O1    4    0.477095    0.436966    0.624543    11.00000    0.02581    0.05960 =
         0.05489    0.00222    0.01133    0.00161
N1    3    0.604566    0.677204    0.587035    11.00000    0.03658    0.05067 =
         0.04209    0.00615    0.00951    0.00174
N2    3    0.678786    0.553183    0.612017    11.00000    0.02528    0.05911 =
         0.06172    0.01523    0.01163    0.00516
AFIX  43
H2    2    0.770526    0.549149    0.615486    11.00000   -1.20000
AFIX   0
C1    1    0.397138    0.997507    0.603131    11.00000    0.05818    0.04724 =
         0.06940    0.00073    0.02442   -0.00219
AFIX  43
H1    2    0.337506    1.061005    0.576169    11.00000   -1.20000
AFIX   0
C2    1    0.422410    1.020274    0.666302    11.00000    0.06268    0.06560 =
         0.06790   -0.01855    0.02990   -0.01671
AFIX  43
H2A   2    0.379600    1.100402    0.682149    11.00000   -1.20000
AFIX   0
C3    1    0.511323    0.925601    0.707646    11.00000    0.05916    0.07932 =
         0.05274   -0.02108    0.02524   -0.02858
AFIX  43
H3    2    0.526246    0.944085    0.750379    11.00000   -1.20000
AFIX   0
C4    1    0.577664    0.804763    0.686223    11.00000    0.03897    0.07719 =
         0.04054    0.00085    0.00823   -0.01843
AFIX  43
H4    2    0.635882    0.740892    0.713566    11.00000   -1.20000
AFIX   0
C5    1    0.552845    0.783961    0.622014    11.00000    0.03204    0.04981 =
         0.04090    0.00119    0.01167   -0.00902
C6    1    0.462799    0.876544    0.579651    11.00000    0.04250    0.04428 =
         0.04544    0.00373    0.01297   -0.00480
C7    1    0.460771    0.818736    0.518498    11.00000    0.05523    0.05032 =
         0.04005    0.00846    0.00856    0.00062
AFIX  43
H7    2    0.410068    0.857524    0.481121    11.00000   -1.20000
AFIX   0
C8    1    0.545949    0.697331    0.524763    11.00000    0.04960    0.05229 =
         0.03710    0.00039    0.01345   -0.00461
AFIX  43
H8    2    0.562160    0.637317    0.492226    11.00000   -1.20000
AFIX   0
C9    1    0.607828    0.438281    0.631005    11.00000    0.02691    0.05393 =
         0.03858    0.00088    0.00997    0.00363
C10   1    0.701640    0.315325    0.660929    11.00000    0.03972    0.05913 =
         0.06077    0.01011    0.01256    0.01104
AFIX 137
H10A  2    0.709440    0.319558    0.705446    11.00000   -1.50000
H10B  2    0.795371    0.325040    0.651041    11.00000   -1.50000
H10C  2    0.660467    0.222268    0.645554    11.00000   -1.50000
AFIX   0
HKLF 4




REM  23-2_a.res in I2/a
REM R1 =  0.0490 for    1574 Fo > 4sig(Fo)  and  0.0542 for all    1793 data
REM    119 parameters refined using      7 restraints

END

WGHT      0.0821      0.5897

REM Highest difference peak  0.222,  deepest hole -0.250,  1-sigma level  0.054
Q1    1   0.6441  0.2373  0.6849  11.00000  0.05    0.22
Q2    1   0.6011  0.6001  0.4994  11.00000  0.05    0.17
Q3    1   0.5569  0.8612  0.7165  11.00000  0.05    0.17
Q4    1   0.8148  0.3978  0.6954  11.00000  0.05    0.15
Q5    1   0.5245  0.9006  0.7655  11.00000  0.05    0.15
;
_shelx_res_checksum              45976
_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 1.780
_oxdiff_exptl_absorpt_empirical_full_min 0.609
