# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_[Cu(SCN)iqi]n
_audit_block_doi                 10.5517/ccdc.csd.cc2f9p5m
_database_code_depnum_ccdc_archive 'CCDC 2243630'
loop_
_audit_author_name
_audit_author_address
'Tomoki Nishiyama'
;Kindai University
Japan
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H7 Cu N2 S'
_chemical_formula_sum            'C10 H7 Cu N2 S'
_chemical_formula_weight         250.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H7 Cu1 S1 N2'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.8691(3)
_cell_length_b                   7.3775(4)
_cell_length_c                   11.0578(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.454(6)
_cell_angle_gamma                90
_cell_volume                     467.53(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.3640
_cell_measurement_theta_min      3.3330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5653
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.224
_diffrn_reflns_theta_min         3.344
_diffrn_ambient_temperature      100.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  14.00   0.50    0.50    --    0.00 -38.00  60.00  206
  2  ω    -20.00   8.00   0.50    0.50    --    0.00  57.00 150.00   56
  3  ω     56.00  82.00   0.50    0.50    --    0.00  57.00 150.00   52
  4  ω     -9.00  18.00   0.50    0.50    --    0.00  77.00  90.00   54
  5  ω    -86.00 -23.00   0.50    0.50    --    0.00 -19.00 150.00  126
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157332000
_diffrn_orient_matrix_UB_12      0.0554090000
_diffrn_orient_matrix_UB_13      -0.0500251000
_diffrn_orient_matrix_UB_21      -0.0261098000
_diffrn_orient_matrix_UB_22      -0.0750135000
_diffrn_orient_matrix_UB_23      -0.0407880000
_diffrn_orient_matrix_UB_31      -0.1199022000
_diffrn_orient_matrix_UB_32      0.0234302000
_diffrn_orient_matrix_UB_33      -0.0123132000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.786
_reflns_number_gt                2518
_reflns_number_total             2617
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 1031 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.038
_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)+(0.0256P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C4(H4), C9(H9), C5(H5)
;
_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
Cu1 Cu 0.21131(6) 0.53595(5) 0.08719(3) 0.01084(11) Uani 1 1 d . . . . .
S1 S 0.92452(14) 0.32158(12) 0.00536(8) 0.01289(17) Uani 1 1 d . . . . .
N2 N 0.5098(5) 0.4671(4) 0.0546(3) 0.0129(5) Uani 1 1 d . . . . .
N1 N 0.1891(5) 0.5731(4) 0.2679(3) 0.0108(6) Uani 1 1 d . . . . .
C1 C 0.3591(5) 0.5234(5) 0.3613(3) 0.0105(5) Uani 1 1 d . . . . .
H1 H 0.493764 0.468192 0.342746 0.013 Uiso 1 1 calc R U . . .
C3 C 0.5387(6) 0.4976(4) 0.5851(3) 0.0126(7) Uani 1 1 d . . . . .
H3 H 0.676443 0.447102 0.566997 0.015 Uiso 1 1 calc R U . . .
C6 C 0.1361(6) 0.6499(5) 0.6410(3) 0.0136(6) Uani 1 1 d . . . . .
H6 H 0.001043 0.702478 0.660906 0.016 Uiso 1 1 calc R U . . .
C8 C -0.0340(6) 0.6768(5) 0.4140(3) 0.0118(6) Uani 1 1 d . . . . .
H8 H -0.173633 0.729228 0.428333 0.014 Uiso 1 1 calc R U . . .
C2 C 0.3515(5) 0.5481(6) 0.4874(3) 0.0104(5) Uani 1 1 d . . . . .
C4 C 0.5218(6) 0.5214(6) 0.7061(3) 0.0163(6) Uani 1 1 d . . . . .
H4 H 0.647853 0.486606 0.771349 0.020 Uiso 1 1 calc R U . . .
C9 C -0.0073(6) 0.6495(5) 0.2949(3) 0.0122(6) Uani 1 1 d . . . . .
H9 H -0.130285 0.684999 0.228317 0.015 Uiso 1 1 calc R U . . .
C10 C 0.6806(6) 0.4093(5) 0.0341(3) 0.0105(6) Uani 1 1 d . . . . .
C5 C 0.3181(7) 0.5972(5) 0.7342(3) 0.0160(7) Uani 1 1 d . . . . .
H5 H 0.307326 0.611801 0.818156 0.019 Uiso 1 1 calc R U . . .
C7 C 0.1473(6) 0.6266(4) 0.5155(3) 0.0100(6) Uani 1 1 d . . . . .

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
Cu1 0.00904(17) 0.01305(18) 0.01096(17) -0.00063(16) 0.00334(12) 0.00030(17)
S1 0.0079(3) 0.0110(4) 0.0204(4) -0.0053(3) 0.0043(3) -0.0013(3)
N2 0.0123(13) 0.0120(12) 0.0145(13) 0.0001(10) 0.0032(10) 0.0001(11)
N1 0.0093(11) 0.0130(16) 0.0105(12) -0.0011(9) 0.0031(9) -0.0007(9)
C1 0.0096(12) 0.0081(13) 0.0142(13) -0.0004(14) 0.0031(10) 0.0002(14)
C3 0.0116(13) 0.0098(17) 0.0160(15) 0.0010(11) 0.0022(11) 0.0007(11)
C6 0.0165(16) 0.0129(15) 0.0128(15) -0.0019(12) 0.0061(13) -0.0014(12)
C8 0.0080(13) 0.0111(15) 0.0164(16) -0.0022(12) 0.0026(11) 0.0006(12)
C2 0.0115(12) 0.0085(13) 0.0115(12) 0.0002(13) 0.0028(10) 0.0000(14)
C4 0.0207(14) 0.0163(16) 0.0106(13) 0.0007(15) 0.0001(11) -0.0005(17)
C9 0.0103(14) 0.0128(14) 0.0132(15) -0.0011(12) 0.0019(12) -0.0008(11)
C10 0.0100(14) 0.0093(14) 0.0112(14) 0.0022(11) 0.0003(11) -0.0018(12)
C5 0.0237(17) 0.0161(15) 0.0089(14) -0.0014(12) 0.0051(13) -0.0008(14)
C7 0.0117(14) 0.0077(14) 0.0116(14) -0.0009(11) 0.0045(11) -0.0004(11)

_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
Cu1 S1 2.4024(9) 2_655 ?
Cu1 S1 2.3444(9) 1_455 ?
Cu1 N2 1.931(3) . ?
Cu1 N1 2.049(3) . ?
S1 C10 1.663(4) . ?
N2 C10 1.156(5) . ?
N1 C1 1.324(4) . ?
N1 C9 1.373(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.416(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.415(4) . ?
C3 C4 1.375(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(5) . ?
C6 C7 1.413(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(5) . ?
C8 C7 1.419(4) . ?
C2 C7 1.425(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(5) . ?
C9 H9 0.9500 . ?
C5 H5 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
S1 Cu1 S1 106.418(16) 1_455 2_655 ?
N2 Cu1 S1 112.48(10) . 2_655 ?
N2 Cu1 S1 110.82(10) . 1_455 ?
N2 Cu1 N1 117.91(12) . . ?
N1 Cu1 S1 102.30(8) . 2_655 ?
N1 Cu1 S1 105.98(8) . 1_455 ?
Cu1 S1 Cu1 154.26(4) 1_655 2_645 ?
C10 S1 Cu1 101.69(12) . 2_645 ?
C10 S1 Cu1 103.87(12) . 1_655 ?
C10 N2 Cu1 173.5(3) . . ?
C1 N1 Cu1 121.9(2) . . ?
C1 N1 C9 118.1(3) . . ?
C9 N1 Cu1 120.0(2) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(3) . . ?
C2 C1 H1 118.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C1 C2 C7 118.3(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
N1 C9 C8 122.9(3) . . ?
N1 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
N2 C10 S1 178.7(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C7 C8 124.0(3) . . ?
C6 C7 C2 118.9(3) . . ?
C8 C7 C2 117.1(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
Cu1 N1 C1 C2 179.4(3) . . . . ?
Cu1 N1 C9 C8 179.5(3) . . . . ?
N1 C1 C2 C3 -178.4(4) . . . . ?
N1 C1 C2 C7 1.6(5) . . . . ?
C1 N1 C9 C8 0.2(5) . . . . ?
C1 C2 C7 C6 179.2(3) . . . . ?
C1 C2 C7 C8 -0.8(5) . . . . ?
C3 C2 C7 C6 -0.8(5) . . . . ?
C3 C2 C7 C8 179.3(3) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C4 C3 C2 C1 -178.9(4) . . . . ?
C4 C3 C2 C7 1.1(5) . . . . ?
C9 N1 C1 C2 -1.3(5) . . . . ?
C9 C8 C7 C6 179.8(3) . . . . ?
C9 C8 C7 C2 -0.2(5) . . . . ?
C5 C6 C7 C8 179.7(4) . . . . ?
C5 C6 C7 C2 -0.3(5) . . . . ?
C7 C6 C5 C4 1.0(6) . . . . ?
C7 C8 C9 N1 0.5(5) . . . . ?

_shelx_res_file                  
;
TITL no.4_a.res in P2(1)
    no.4.res
    created by SHELXL-2018/3 at 21:08:48 on 10-Oct-2023
REM Old TITL no.4_a.res in P2(1)
REM SHELXT solution in P2(1): R1 0.042, Rweak 0.039, Alpha 0.007
REM <I/s> 0.310 for 5 systematic absences, Orientation as input
REM Flack x = -0.008 ( 0.013 ) from 785 Parsons' quotients
REM Formula found by SHELXT: C10 N2 S Cu
CELL 0.71073 5.8691 7.3775 11.0578 90 102.454 90
ZERR 2 0.0003 0.0004 0.0007 0 0.006 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H N S Cu
UNIT 20 14 4 2 2

L.S. 40
PLAN  5
TEMP -173
CONF
BOND
list 4
fmap 2 53
acta
MORE -1
BOND $H
REM <olex2.extras>
REM <HklSrc "%.\\No.4.hkl">
REM </olex2.extras>

WGHT    0.025600
FVAR       1.10900
CU1   5    0.211308    0.535950    0.087189    11.00000    0.00904    0.01305 =
         0.01096   -0.00063    0.00334    0.00030
S1    4    0.924520    0.321580    0.005360    11.00000    0.00790    0.01096 =
         0.02039   -0.00533    0.00429   -0.00128
N2    3    0.509791    0.467115    0.054644    11.00000    0.01229    0.01197 =
         0.01452    0.00007    0.00317    0.00010
N1    3    0.189089    0.573107    0.267902    11.00000    0.00925    0.01299 =
         0.01045   -0.00113    0.00310   -0.00067
C1    1    0.359148    0.523446    0.361313    11.00000    0.00965    0.00807 =
         0.01417   -0.00044    0.00309    0.00018
AFIX  43
H1    2    0.493764    0.468192    0.342746    11.00000   -1.20000
AFIX   0
C3    1    0.538673    0.497609    0.585096    11.00000    0.01156    0.00983 =
         0.01596    0.00102    0.00223    0.00073
AFIX  43
H3    2    0.676443    0.447102    0.566997    11.00000   -1.20000
AFIX   0
C6    1    0.136057    0.649859    0.640977    11.00000    0.01651    0.01286 =
         0.01283   -0.00185    0.00609   -0.00137
AFIX  43
H6    2    0.001043    0.702478    0.660906    11.00000   -1.20000
AFIX   0
C8    1   -0.034001    0.676794    0.413984    11.00000    0.00800    0.01106 =
         0.01637   -0.00217    0.00260    0.00062
AFIX  43
H8    2   -0.173633    0.729228    0.428333    11.00000   -1.20000
AFIX   0
C2    1    0.351494    0.548128    0.487359    11.00000    0.01145    0.00850 =
         0.01154    0.00019    0.00284    0.00004
C4    1    0.521846    0.521364    0.706149    11.00000    0.02066    0.01627 =
         0.01057    0.00074    0.00007   -0.00053
AFIX  43
H4    2    0.647853    0.486606    0.771349    11.00000   -1.20000
AFIX   0
C9    1   -0.007330    0.649468    0.294908    11.00000    0.01035    0.01282 =
         0.01324   -0.00106    0.00191   -0.00084
AFIX  43
H9    2   -0.130285    0.684999    0.228317    11.00000   -1.20000
AFIX   0
C10   1    0.680587    0.409336    0.034070    11.00000    0.01003    0.00929 =
         0.01123    0.00218    0.00028   -0.00176
C5    1    0.318133    0.597217    0.734217    11.00000    0.02367    0.01613 =
         0.00891   -0.00143    0.00514   -0.00083
AFIX  43
H5    2    0.307326    0.611801    0.818156    11.00000   -1.20000
AFIX   0
C7    1    0.147276    0.626607    0.515542    11.00000    0.01167    0.00775 =
         0.01161   -0.00086    0.00449   -0.00045
HKLF 4




REM  no.4_a.res in P2(1)
REM wR2 = 0.0751, GooF = S = 1.038, Restrained GooF = 1.038 for all data
REM R1 = 0.0312 for 2518 Fo > 4sig(Fo) and 0.0329 for all 2617 data
REM 127 parameters refined using 1 restraints

END

WGHT      0.0256      0.0000

REM Highest difference peak  0.409,  deepest hole -0.450,  1-sigma level  0.095
Q1    1   0.0351  0.5354  0.0971  11.00000  0.05    0.41
Q2    1   0.4160  0.5299  0.0887  11.00000  0.05    0.41
Q3    1   0.6917  0.5371  0.7465  11.00000  0.05    0.40
Q4    1   0.2653  0.7830  0.6231  11.00000  0.05    0.35
Q5    1   0.2439  0.5421  0.4970  11.00000  0.05    0.35
;
_shelx_res_checksum              50787
_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 1.612
_oxdiff_exptl_absorpt_empirical_full_min 0.775
