# 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_220208-nbt-15-asahiligand-co(otf)2-eg
_database_code_depnum_ccdc_archive 'CCDC 2300847'
loop_
_audit_author_name
_audit_author_address
'Makoto Moriya'
;Shizuoka University
Japan
;
_audit_update_record             
;
2023-10-12 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Co(H2HAM)(OTf)2]'
_chemical_formula_moiety         'C24 H14 Co N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C26 H14 Co F6 N6 O6 S2'
_chemical_formula_weight         743.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40N10H20CoO6S4F6
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5555(3)
_cell_length_b                   18.4245(6)
_cell_length_c                   8.8580(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.596(4)
_cell_angle_gamma                90
_cell_volume                     1338.13(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0500
_cell_measurement_theta_min      3.1220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18782
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.085
_diffrn_reflns_theta_min         3.122
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  94.00   0.50    7.91    --    5.00  45.00 120.00  134
  2  ω    -75.00 -44.00   0.50    7.91    --    5.00  45.00 120.00   62
  3  ω     -1.00  25.00   0.50    7.91    --    5.00  45.00 120.00   52
  4  ω    -28.00  70.00   0.50    7.91    --   -6.90  45.00  90.00  196
  5  ω    -96.00 -50.00   0.50    7.91    --   -6.90  45.00 150.00   92
  6  ω    -95.00 -49.00   0.50    7.91    --   -6.90  45.00   0.00   92
  7  ω     15.00  59.00   0.50    7.91    --   -6.90  45.00   0.00   88
  8  ω    -43.00 -13.00   0.50    7.91    --   -6.90  45.00   0.00   60
  9  ω    -95.00 -45.00   0.50    7.91    --   -6.90  45.00  90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0407955000
_diffrn_orient_matrix_UB_12      0.0267299000
_diffrn_orient_matrix_UB_13      -0.0322750000
_diffrn_orient_matrix_UB_21      0.0543801000
_diffrn_orient_matrix_UB_22      -0.0268244000
_diffrn_orient_matrix_UB_23      -0.0126301000
_diffrn_orient_matrix_UB_31      -0.0534843000
_diffrn_orient_matrix_UB_32      -0.0068751000
_diffrn_orient_matrix_UB_33      -0.0760573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3131
_reflns_number_total             3534
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.156
_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)+(0.0477P)²+2.4855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1269
_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:
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N)
;
_atom_sites_solution_hydrogens   mixed
_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
Co01 Co 0.500000 0.500000 0.500000 0.01743(14) Uani 1 2 d S . P . .
S002 S 0.32916(8) 0.36777(4) 0.20718(8) 0.02185(16) Uani 1 1 d . . . . .
O003 O 0.3354(2) 0.40144(12) 0.3564(2) 0.0269(4) Uani 1 1 d . . . . .
F004 F 0.5867(2) 0.29746(11) 0.3724(3) 0.0483(6) Uani 1 1 d . . . . .
F005 F 0.3673(3) 0.23809(12) 0.3310(3) 0.0581(7) Uani 1 1 d . . . . .
O006 O 0.4231(3) 0.40532(13) 0.1195(3) 0.0358(5) Uani 1 1 d . . . . .
N007 N 0.6654(3) 0.48534(12) 0.4032(3) 0.0178(4) Uani 1 1 d . . . . .
N008 N 0.5620(3) 0.56059(13) 0.1838(3) 0.0205(4) Uani 1 1 d . . . . .
O009 O 0.1712(3) 0.34353(16) 0.1162(3) 0.0460(7) Uani 1 1 d . . . . .
N00A N 0.3851(3) 0.56323(12) 0.3427(2) 0.0185(4) Uani 1 1 d . . . . .
F00B F 0.4722(4) 0.25063(15) 0.1453(3) 0.0785(10) Uani 1 1 d . . . . .
C00C C 0.1381(3) 0.63694(15) 0.2754(3) 0.0233(5) Uani 1 1 d . . . . .
C00D C 0.9131(3) 0.41424(15) 0.4379(3) 0.0236(5) Uani 1 1 d . . . . .
C00E C 0.4210(3) 0.58408(14) 0.2138(3) 0.0188(5) Uani 1 1 d . . . . .
C00F C 0.6779(3) 0.51284(14) 0.2690(3) 0.0196(5) Uani 1 1 d . . . . .
C00G C 0.2463(3) 0.58830(14) 0.3721(3) 0.0189(5) Uani 1 1 d . . . . .
C00H C 0.7802(3) 0.43747(14) 0.4865(3) 0.0193(5) Uani 1 1 d . . . . .
C00I C 0.9242(3) 0.44394(17) 0.2931(4) 0.0280(6) Uani 1 1 d . . . . .
H00I H 1.009624 0.430188 0.253815 0.034 Uiso 1 1 calc R U . . .
C00J C 0.0019(4) 0.66104(17) 0.3262(4) 0.0319(7) Uani 1 1 d . . . . .
H00J H -0.071887 0.693681 0.264021 0.038 Uiso 1 1 calc R U . . .
C00K C 0.8111(3) 0.49226(16) 0.2114(3) 0.0247(6) Uani 1 1 d . . . . .
H00K H 0.820708 0.511906 0.117697 0.030 Uiso 1 1 calc R U . . .
C00L C 0.1764(3) 0.65751(16) 0.1360(3) 0.0265(6) Uani 1 1 d . . . . .
H00L H 0.107572 0.688950 0.065245 0.032 Uiso 1 1 calc R U . . .
C00M C -0.0219(4) 0.63700(18) 0.4643(4) 0.0315(7) Uani 1 1 d . . . . .
H00M H -0.110277 0.654288 0.495034 0.038 Uiso 1 1 calc R U . . .
C00N C 0.3136(3) 0.63163(15) 0.1044(3) 0.0244(6) Uani 1 1 d . . . . .
H00N H 0.336922 0.644940 0.011873 0.029 Uiso 1 1 calc R U . . .
C00O C 0.4454(4) 0.28431(17) 0.2663(4) 0.0305(6) Uani 1 1 d . . . . .
H008 H 0.581(4) 0.5727(18) 0.106(4) 0.017(8) Uiso 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
Co01 N007 1.871(2) . ?
Co01 N007 1.871(2) 3_666 ?
Co01 N00A 1.866(2) . ?
Co01 N00A 1.866(2) 3_666 ?
S002 O003 1.447(2) . ?
S002 O006 1.444(2) . ?
S002 O009 1.433(2) . ?
S002 C00O 1.825(3) . ?
F004 C00O 1.325(4) . ?
F005 C00O 1.311(4) . ?
N007 C00F 1.324(3) . ?
N007 C00H 1.369(3) . ?
N008 C00E 1.377(3) . ?
N008 C00F 1.378(4) . ?
N00A C00E 1.321(3) . ?
N00A C00G 1.367(3) . ?
F00B C00O 1.315(4) . ?
C00C C00G 1.393(4) . ?
C00C C00J 1.434(4) . ?
C00C C00L 1.417(4) . ?
C00D C00H 1.393(4) . ?
C00D C00I 1.422(4) . ?
C00D C00M 1.431(4) 3_666 ?
C00E C00N 1.429(4) . ?
C00F C00K 1.427(4) . ?
C00G C00H 1.417(4) 3_666 ?
C00I C00K 1.361(4) . ?
C00J C00M 1.370(5) . ?
C00L C00N 1.368(4) . ?

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
N007 Co01 N007 180.00(6) . 3_666 ?
N00A Co01 N007 93.10(9) . . ?
N00A Co01 N007 93.10(9) 3_666 3_666 ?
N00A Co01 N007 86.90(9) . 3_666 ?
N00A Co01 N007 86.90(9) 3_666 . ?
N00A Co01 N00A 180.0 3_666 . ?
O003 S002 C00O 102.95(13) . . ?
O006 S002 O003 113.89(13) . . ?
O006 S002 C00O 102.53(15) . . ?
O009 S002 O003 115.48(14) . . ?
O009 S002 O006 115.29(16) . . ?
O009 S002 C00O 104.34(16) . . ?
C00F N007 Co01 128.42(18) . . ?
C00F N007 C00H 120.0(2) . . ?
C00H N007 Co01 111.50(17) . . ?
C00E N008 C00F 128.9(2) . . ?
C00E N00A Co01 128.59(18) . . ?
C00E N00A C00G 119.7(2) . . ?
C00G N00A Co01 111.69(17) . . ?
C00G C00C C00J 117.6(3) . . ?
C00G C00C C00L 115.4(2) . . ?
C00L C00C C00J 127.0(3) . . ?
C00H C00D C00I 115.5(3) . . ?
C00H C00D C00M 117.5(3) . 3_666 ?
C00I C00D C00M 126.9(3) . 3_666 ?
N008 C00E C00N 119.4(2) . . ?
N00A C00E N008 120.5(2) . . ?
N00A C00E C00N 120.1(2) . . ?
N007 C00F N008 120.4(2) . . ?
N007 C00F C00K 119.8(2) . . ?
N008 C00F C00K 119.8(2) . . ?
N00A C00G C00C 124.1(2) . . ?
N00A C00G C00H 115.0(2) . 3_666 ?
C00C C00G C00H 120.8(2) . 3_666 ?
N007 C00H C00D 123.7(2) . . ?
N007 C00H C00G 114.9(2) . 3_666 ?
C00D C00H C00G 121.4(2) . 3_666 ?
C00K C00I C00D 120.7(2) . . ?
C00M C00J C00C 121.4(3) . . ?
C00I C00K C00F 120.2(3) . . ?
C00N C00L C00C 120.7(3) . . ?
C00J C00M C00D 121.2(3) . 3_666 ?
C00L C00N C00E 119.9(3) . . ?
F004 C00O S002 111.2(2) . . ?
F005 C00O S002 111.7(2) . . ?
F005 C00O F004 106.5(3) . . ?
F005 C00O F00B 106.2(3) . . ?
F00B C00O S002 111.8(2) . . ?
F00B C00O F004 109.2(3) . . ?

_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 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.843
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethylene glycol'
####################################################################### 
# 
# 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_220319-iwm-n-15-ni(otf)2-asahiligand-ethyleneglycol
_database_code_depnum_ccdc_archive 'CCDC 2300849'
loop_
_audit_author_name
_audit_author_address
'Makoto Moriya'
;Shizuoka University
Japan
;
_audit_update_record             
;
2023-10-12 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ni(H2HAM)][OTf]2'
_chemical_formula_moiety         'C24 H14 N6 Ni, 2(C F3 O3 S)'
_chemical_formula_sum            'C26 H14 F6 N6 Ni O6 S2'
_chemical_formula_weight         743.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         NiC20H20N10S2F6O6
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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6317(5)
_cell_length_b                   18.0397(10)
_cell_length_c                   9.0167(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.391(6)
_cell_angle_gamma                90
_cell_volume                     1353.67(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6080
_cell_measurement_theta_min      2.5800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent pale yellow'
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29658
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.268
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  94.00   0.50  141.03    --    5.00  45.00 120.00  168
  2  ω     48.00  74.00   0.50  141.03    --    5.00  45.00 150.00   52
  3  ω     -8.00  18.00   0.50  141.03    --    5.00  45.00  60.00   52
  4  ω     40.00  94.00   0.50  141.03    --    5.00  45.00  60.00  108
  5  ω    -83.00  -4.00   0.50  141.03    --    5.00  45.00 150.00  158
  6  ω    -29.00  74.00   0.50  141.03    --   -6.80  45.00   0.00  206
  7  ω      5.00  31.00   0.50  141.03    --   -6.80  45.00  60.00   52
  8  ω      7.00  32.00   0.50  141.03    --   -6.80  45.00  30.00   50
  9  ω    -83.00 -32.00   0.50  141.03    --   -6.80  45.00  30.00  102
 10  ω    -61.00 -35.00   0.50  141.03    --   -6.80  45.00  60.00   52
 11  ω    -82.00 -55.00   0.50  141.03    --   -6.80  45.00   0.00   54
 12  ω    -96.00  63.00   0.50  141.03    --   -6.80  45.00 120.00  318
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0386426000
_diffrn_orient_matrix_UB_12      0.0331182000
_diffrn_orient_matrix_UB_13      0.0327447000
_diffrn_orient_matrix_UB_21      0.0663430000
_diffrn_orient_matrix_UB_22      -0.0209697000
_diffrn_orient_matrix_UB_23      0.0429029000
_diffrn_orient_matrix_UB_31      0.0370277000
_diffrn_orient_matrix_UB_32      0.0030405000
_diffrn_orient_matrix_UB_33      -0.0611868000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2797
_reflns_number_total             3596
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.064
_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)+(0.1192P)²+1.0294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1819
_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:
 C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni01 Ni 0.500000 0.500000 1.000000 0.0286(2) Uani 1 2 d S . P . .
S002 S 0.68856(8) 0.63794(4) 0.32384(8) 0.0252(2) Uani 1 1 d . . . . .
F003 F 0.4279(2) 0.69893(12) 0.1546(3) 0.0404(5) Uani 1 1 d . . . . .
F004 F 0.6329(3) 0.76957(12) 0.2010(3) 0.0441(5) Uani 1 1 d . . . . .
O005 O 0.5900(3) 0.59101(13) 0.3928(3) 0.0333(5) Uani 1 1 d . . . . .
F006 F 0.5133(4) 0.74863(14) 0.3764(3) 0.0568(7) Uani 1 1 d . . . . .
N007 N 0.3911(3) 0.56252(12) 0.8447(3) 0.0192(5) Uani 1 1 d . . . . .
N008 N 0.6612(3) 0.48473(13) 0.9025(3) 0.0198(5) Uani 1 1 d . . . . .
O009 O 0.7104(3) 0.60931(15) 0.1821(3) 0.0398(6) Uani 1 1 d . . . . .
N00A N 0.5650(3) 0.55917(14) 0.6850(3) 0.0233(5) Uani 1 1 d . . . . .
O00B O 0.8287(3) 0.66786(19) 0.4307(4) 0.0538(8) Uani 1 1 d . . . . .
C00C C 0.4253(3) 0.58280(15) 0.7165(3) 0.0198(5) Uani 1 1 d . . . . .
C00D C 0.7743(3) 0.43686(16) 0.9864(3) 0.0212(5) Uani 1 1 d . . . . .
C00E C 0.1459(3) 0.63664(16) 0.7788(3) 0.0242(6) Uani 1 1 d . . . . .
C00F C 0.6758(3) 0.51148(16) 0.7699(3) 0.0214(5) Uani 1 1 d . . . . .
C00G C 0.2532(3) 0.58831(15) 0.8752(3) 0.0209(5) Uani 1 1 d . . . . .
C00H C 0.9068(3) 0.41270(17) 0.9389(3) 0.0252(6) Uani 1 1 d . . . . .
C00I C 0.1829(3) 0.65630(17) 0.6387(3) 0.0261(6) Uani 1 1 d . . . . .
H00I H 0.113739 0.686801 0.567888 0.031 Uiso 1 1 calc R U . . .
C00J C 0.8106(4) 0.48965(18) 0.7143(4) 0.0275(6) Uani 1 1 d . . . . .
H00J H 0.821707 0.508654 0.621769 0.033 Uiso 1 1 calc R U . . .
C00K C 0.3196(3) 0.63032(16) 0.6091(3) 0.0248(6) Uani 1 1 d . . . . .
H00K H 0.344252 0.643597 0.518360 0.030 Uiso 1 1 calc R U . . .
C00L C 0.5594(4) 0.71793(17) 0.2611(3) 0.0261(6) Uani 1 1 d . . . . .
C00M C 0.0101(4) 0.66147(19) 0.8281(4) 0.0305(7) Uani 1 1 d . . . . .
H00M H -0.062704 0.694066 0.766340 0.037 Uiso 1 1 calc R U . . .
C00N C -0.0147(4) 0.63815(19) 0.9644(4) 0.0317(7) Uani 1 1 d . . . . .
H00N H -0.103043 0.655685 0.994412 0.038 Uiso 1 1 calc R U . . .
C00O C 0.9212(4) 0.44164(19) 0.7958(4) 0.0292(6) Uani 1 1 d . . . . .
H00O H 1.007221 0.427375 0.758358 0.035 Uiso 1 1 calc R U . . .
H00A H 0.582(4) 0.5704(18) 0.614(4) 0.008(7) Uiso 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
Ni01 N007 1.849(2) . ?
Ni01 N007 1.849(2) 3_667 ?
Ni01 N008 1.853(2) . ?
Ni01 N008 1.853(2) 3_667 ?
S002 O005 1.452(2) . ?
S002 O009 1.437(3) . ?
S002 O00B 1.437(3) . ?
S002 C00L 1.820(3) . ?
F003 C00L 1.322(3) . ?
F004 C00L 1.322(4) . ?
F006 C00L 1.329(4) . ?
N007 C00C 1.319(4) . ?
N007 C00G 1.372(3) . ?
N008 C00D 1.371(4) . ?
N008 C00F 1.325(4) . ?
N00A C00C 1.378(4) . ?
N00A C00F 1.361(4) . ?
C00C C00K 1.427(4) . ?
C00D C00G 1.406(4) 3_667 ?
C00D C00H 1.393(4) . ?
C00E C00G 1.395(4) . ?
C00E C00I 1.427(4) . ?
C00E C00M 1.432(4) . ?
C00F C00J 1.439(4) . ?
C00H C00N 1.427(4) 3_667 ?
C00H C00O 1.428(4) . ?
C00I C00K 1.360(4) . ?
C00J C00O 1.353(5) . ?
C00M C00N 1.368(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
N007 Ni01 N007 180.0 . 3_667 ?
N007 Ni01 N008 91.51(10) 3_667 3_667 ?
N007 Ni01 N008 88.49(10) . 3_667 ?
N007 Ni01 N008 91.51(10) . . ?
N007 Ni01 N008 88.49(10) 3_667 . ?
N008 Ni01 N008 180.0 3_667 . ?
O005 S002 C00L 102.42(14) . . ?
O009 S002 O005 113.67(16) . . ?
O009 S002 O00B 116.45(19) . . ?
O009 S002 C00L 102.88(15) . . ?
O00B S002 O005 114.64(17) . . ?
O00B S002 C00L 104.36(17) . . ?
C00C N007 Ni01 130.23(19) . . ?
C00C N007 C00G 119.3(2) . . ?
C00G N007 Ni01 110.42(18) . . ?
C00D N008 Ni01 110.26(19) . . ?
C00F N008 Ni01 129.5(2) . . ?
C00F N008 C00D 120.2(2) . . ?
C00F N00A C00C 127.1(3) . . ?
N007 C00C N00A 120.4(2) . . ?
N007 C00C C00K 120.6(3) . . ?
N00A C00C C00K 118.9(3) . . ?
N008 C00D C00G 115.5(2) . 3_667 ?
N008 C00D C00H 123.4(3) . . ?
C00H C00D C00G 121.1(3) . 3_667 ?
C00G C00E C00I 116.1(3) . . ?
C00G C00E C00M 117.7(3) . . ?
C00I C00E C00M 126.2(3) . . ?
N008 C00F N00A 121.1(3) . . ?
N008 C00F C00J 119.6(3) . . ?
N00A C00F C00J 119.3(3) . . ?
N007 C00G C00D 115.4(2) . 3_667 ?
N007 C00G C00E 123.7(3) . . ?
C00E C00G C00D 121.0(3) . 3_667 ?
C00D C00H C00N 118.0(3) . 3_667 ?
C00D C00H C00O 116.0(3) . . ?
C00N C00H C00O 126.0(3) 3_667 . ?
C00K C00I C00E 119.8(3) . . ?
C00O C00J C00F 120.3(3) . . ?
C00I C00K C00C 120.4(3) . . ?
F003 C00L S002 110.9(2) . . ?
F003 C00L F006 107.4(3) . . ?
F004 C00L S002 111.4(2) . . ?
F004 C00L F003 107.3(2) . . ?
F004 C00L F006 107.7(3) . . ?
F006 C00L S002 111.9(2) . . ?
C00N C00M C00E 121.3(3) . . ?
C00M C00N C00H 121.0(3) . 3_667 ?
C00J C00O C00H 120.5(3) . . ?

_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 1.162
_oxdiff_exptl_absorpt_empirical_full_min 0.841
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethylene glycol'
####################################################################### 
# 
# 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_201109-tkh-n-aza-cu-otf-meoh
_database_code_depnum_ccdc_archive 'CCDC 2300848'
loop_
_audit_author_name
_audit_author_address
'Makoto Moriya'
;Shizuoka University
Japan
;
_audit_update_record             
;
2023-10-12 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Cu(H2HAM)(OTf)2]'
_chemical_formula_moiety         'C24 H12 Cu N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C26 H12 Cu F6 N6 O6 S2'
_chemical_formula_weight         746.08
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5956(2)
_cell_length_b                   18.2474(4)
_cell_length_c                   8.9518(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.020(2)
_cell_angle_gamma                90
_cell_volume                     1349.54(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11340
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3040
_cell_measurement_theta_min      2.2230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17249
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.216
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -44.00   0.50   10.00    --    5.00  45.00 120.00   80
  2  ω     57.00  94.00   0.50   10.00    --    5.00  45.00 120.00   74
  3  ω     -9.00  16.00   0.50   10.00    --    5.00  45.00 120.00   50
  4  ω    -65.00 -38.00   0.50   10.00    --    5.00  45.00   0.00   54
  5  ω     58.00  92.00   0.50   10.00    --    5.00  45.00   0.00   68
  6  ω    -33.00   2.00   0.50   10.00    --    5.00  45.00  90.00   70
  7  ω     69.00  94.00   0.50   10.00    --    5.00  45.00  90.00   50
  8  ω    -96.00  82.00   0.50   10.00    --   -7.10  45.00  30.00  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3225
_reflns_number_total             3486
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.063
_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)+(0.0653P)²+0.8613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1102
_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:
 C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu Cu 0.500000 0.500000 0.500000 0.02206(12) Uani 1 2 d S . P . .
S002 S 0.68006(5) 0.63563(2) 0.80824(5) 0.02218(13) Uani 1 1 d . . . . .
F003 F 0.41880(15) 0.70078(7) 0.64344(17) 0.0394(3) Uani 1 1 d . . . . .
F004 F 0.63100(18) 0.76687(7) 0.68631(18) 0.0428(3) Uani 1 1 d . . . . .
O005 O 0.5848(2) 0.59261(8) 0.88686(17) 0.0325(3) Uani 1 1 d . . . . .
O006 O 0.68756(18) 0.60487(8) 0.66205(18) 0.0305(3) Uani 1 1 d . . . . .
F007 F 0.5190(2) 0.74886(9) 0.86813(18) 0.0580(5) Uani 1 1 d . . . . .
N008 N 0.33242(18) 0.51562(8) 0.59730(18) 0.0194(3) Uani 1 1 d . . . . .
N009 N 0.43466(19) 0.44034(9) 0.81468(18) 0.0213(3) Uani 1 1 d . . . . .
N00A N 0.61364(18) 0.43539(8) 0.65907(17) 0.0194(3) Uani 1 1 d . . . . .
O00B O 0.82972(19) 0.66287(11) 0.9064(2) 0.0450(4) Uani 1 1 d . . . . .
C00C C 0.5765(2) 0.41584(9) 0.7868(2) 0.0199(3) Uani 1 1 d . . . . .
C00D C 0.3196(2) 0.48869(10) 0.7303(2) 0.0201(3) Uani 1 1 d . . . . .
C00E C 0.7511(2) 0.41057(9) 0.6280(2) 0.0192(3) Uani 1 1 d . . . . .
C00F C 0.2204(2) 0.56370(9) 0.5131(2) 0.0193(3) Uani 1 1 d . . . . .
C00G C 0.8587(2) 0.36237(10) 0.7246(2) 0.0226(4) Uani 1 1 d . . . . .
C00H C 0.0877(2) 0.58801(10) 0.5595(2) 0.0229(4) Uani 1 1 d . . . . .
C00I C 0.6825(2) 0.36871(10) 0.8951(2) 0.0233(4) Uani 1 1 d . . . . .
H00I H 0.658572 0.355723 0.986789 0.028 Uiso 1 1 calc R U . . .
C00J C 0.8196(2) 0.34248(10) 0.8645(2) 0.0252(4) Uani 1 1 d . . . . .
H00J H 0.888121 0.311391 0.935415 0.030 Uiso 1 1 calc R U . . .
C00K C 0.0044(2) 0.66237(11) 0.3235(2) 0.0288(4) Uani 1 1 d . . . . .
C00L C 0.0747(2) 0.55886(11) 0.7040(2) 0.0267(4) Uani 1 1 d . . . . .
H00L H -0.010966 0.573198 0.742054 0.032 Uiso 1 1 calc R U . . .
C00M C 0.5560(2) 0.71730(11) 0.7494(2) 0.0250(4) Uani 1 1 d . . . . .
C00N C 0.1865(2) 0.51021(11) 0.7867(2) 0.0251(4) Uani 1 1 d . . . . .
H00N H 0.175903 0.491131 0.879729 0.030 Uiso 1 1 calc R U . . .
C00O C -0.0206(2) 0.63885(12) 0.4605(3) 0.0296(4) Uani 1 1 d . . . . .
H00O H -0.109611 0.656215 0.489855 0.036 Uiso 1 1 calc R U . . .
H009 H 0.416(3) 0.4288(14) 0.897(3) 0.025(6) Uiso 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
Cu N008 1.8992(15) 3_666 ?
Cu N008 1.8992(15) . ?
Cu N00A 1.8984(14) 3_666 ?
Cu N00A 1.8984(14) . ?
S002 O005 1.4489(15) . ?
S002 O006 1.4416(15) . ?
S002 O00B 1.4319(16) . ?
S002 C00M 1.824(2) . ?
F003 C00M 1.328(2) . ?
F004 C00M 1.325(2) . ?
F007 C00M 1.322(2) . ?
N008 C00D 1.320(2) . ?
N008 C00F 1.366(2) . ?
N009 C00C 1.384(2) . ?
N009 C00D 1.384(2) . ?
N00A C00C 1.318(2) . ?
N00A C00E 1.363(2) . ?
C00C C00I 1.422(2) . ?
C00D C00N 1.428(3) . ?
C00E C00F 1.431(2) 3_666 ?
C00E C00G 1.391(2) . ?
C00F C00H 1.390(2) . ?
C00G C00J 1.430(3) . ?
C00G C00K 1.433(3) 3_666 ?
C00H C00L 1.431(3) . ?
C00H C00O 1.434(3) . ?
C00I C00J 1.368(3) . ?
C00K C00O 1.372(3) . ?
C00L C00N 1.367(3) . ?

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
N008 Cu N008 180.0 3_666 . ?
N00A Cu N008 92.73(6) 3_666 3_666 ?
N00A Cu N008 92.73(6) . . ?
N00A Cu N008 87.27(6) 3_666 . ?
N00A Cu N008 87.27(6) . 3_666 ?
N00A Cu N00A 180.0 . 3_666 ?
O005 S002 C00M 102.66(9) . . ?
O006 S002 O005 113.75(9) . . ?
O006 S002 C00M 103.02(9) . . ?
O00B S002 O005 114.97(11) . . ?
O00B S002 O006 115.76(11) . . ?
O00B S002 C00M 104.38(10) . . ?
C00D N008 Cu 128.32(13) . . ?
C00D N008 C00F 121.02(15) . . ?
C00F N008 Cu 110.61(12) . . ?
C00D N009 C00C 129.75(15) . . ?
C00C N00A Cu 128.38(12) . . ?
C00C N00A C00E 121.18(15) . . ?
C00E N00A Cu 110.42(11) . . ?
N009 C00C C00I 120.17(16) . . ?
N00A C00C N009 120.35(16) . . ?
N00A C00C C00I 119.47(17) . . ?
N008 C00D N009 120.33(16) . . ?
N008 C00D C00N 119.41(17) . . ?
N009 C00D C00N 120.26(17) . . ?
N00A C00E C00F 116.12(15) . 3_666 ?
N00A C00E C00G 123.25(16) . . ?
C00G C00E C00F 120.62(16) . 3_666 ?
N008 C00F C00E 115.55(15) . 3_666 ?
N008 C00F C00H 123.51(17) . . ?
C00H C00F C00E 120.93(16) . 3_666 ?
C00E C00G C00J 115.35(17) . . ?
C00E C00G C00K 118.21(18) . 3_666 ?
C00J C00G C00K 126.43(17) . 3_666 ?
C00F C00H C00L 115.25(17) . . ?
C00F C00H C00O 117.92(18) . . ?
C00L C00H C00O 126.83(17) . . ?
C00J C00I C00C 120.02(17) . . ?
C00I C00J C00G 120.66(17) . . ?
C00O C00K C00G 120.98(17) . 3_666 ?
C00N C00L C00H 120.83(17) . . ?
F003 C00M S002 110.73(13) . . ?
F004 C00M S002 111.49(14) . . ?
F004 C00M F003 106.93(16) . . ?
F007 C00M S002 112.02(13) . . ?
F007 C00M F003 108.08(18) . . ?
F007 C00M F004 107.37(18) . . ?
C00L C00N C00D 119.98(18) . . ?
C00K C00O C00H 121.30(18) . . ?

_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
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
