Flavanthrone ‒ a new ligand with accessible radical anion and dianion states: preparation of zwitterionic {(Cp2V)2(flavanthrone)} and {(Cp2V)2(chloranil)} complexes
Konarev, Dmitri V.; Andronov, Mikhail G.; Batov, Mikhail S.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Shestakov, Alexander F.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.; New Journal of Chemistry 44 (2020) 10849–10858; doi:10.1039/D0NJ01208D

data_7059654
_publ_section_title
;
 Flavanthrone -- a new ligand with accessible radical anion and dianion
 states: preparation of zwitterionic {(Cp2V)2(flavanthrone)} and
 {(Cp2V)2(chloranil)} complexes
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10849
_journal_page_last               10858
_journal_paper_doi               10.1039/D0NJ01208D
_journal_volume                  44
_journal_year                    2020
_chemical_compound_source        no
_chemical_formula_moiety
'(C18 H36 N2 Na O6), (C28 H12 N2 O2), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C58 H56 Cl4 N4 Na O8'
_chemical_formula_weight         1101.86
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'radical anion salt of flavanthrone with cryptand sodium cation, o-dichlorobenzene solvate'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-01-15
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-02-22 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.835(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   33.6385(6)
_cell_length_b                   20.9981(3)
_cell_length_c                   23.2161(5)
_cell_measurement_reflns_used    27147
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      27.4890
_cell_measurement_theta_min      3.5790
_cell_volume                     15695.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -25.00  26.00   0.75  100.00    --  -12.20 -99.00-150.00   68
  2  \w    -86.00 -41.00   0.75  100.00    --  -12.20 -57.00-150.00   60
  3  \w    -11.00  15.25   0.75  100.00    --  -12.20 -57.00-150.00   35
  4  \w   -102.00 -76.50   0.75  100.00    --  -12.20-178.00 -90.00   34
  5  \w    -39.00  50.25   0.75  100.00    --  -12.20  57.00  90.00  119
  6  \w    -69.00 -33.00   0.75  100.00    --  -12.20 -57.00 150.00   48
  7  \w    -83.00  -8.00   0.75  100.00    --  -12.20 -19.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0131450000
_diffrn_orient_matrix_UB_12      -0.0067095000
_diffrn_orient_matrix_UB_13      -0.0292576000
_diffrn_orient_matrix_UB_21      -0.0080548000
_diffrn_orient_matrix_UB_22      0.0314103000
_diffrn_orient_matrix_UB_23      -0.0020655000
_diffrn_orient_matrix_UB_31      0.0157372000
_diffrn_orient_matrix_UB_32      0.0104692000
_diffrn_orient_matrix_UB_33      -0.0125581000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            145609
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.709
_diffrn_reflns_theta_min         3.366
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             6897
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane'
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2373
_refine_ls_number_reflns         39279
_refine_ls_number_restraints     3097
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0885
_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/[\s^2^(Fo^2^)+(0.0862P)^2^+40.7336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22637
_reflns_number_total             39279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01208d2.cif
_cod_data_source_block           FlavanthroneCryptNaDCB
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059654--7059658.cif.

 Adding full bibliography for 7059654--7059658.cif.
;
_cod_original_cell_volume        15695.7(5)
_cod_database_code               7059654
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C696  H672  Cl48  N48  Na12  O96  '
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C306-C305 = C304-C303 = C318-C317 = C312-C311 = C310-C309 = C302-C301 = C314-
 C313 = C316-C315 = C308-C307
 1.5 with sigma of 0.01
 N301-C307 = N301-C313 = N301-C301 = N302-C312 = N302-C318 = N302-C306
 1.47 with sigma of 0.01
 O302-C304 = O302-C305 = O306-C316 = O306-C317 = O305-C314 = O305-C315 = O303-
 C308 = O303-C309 = O301-C302 = O301-C303 = O304-C310 = O304-C311
 1.43 with sigma of 0.01
 O4-C8 = O4-C3BA = O2AA-C2BA = O2AA-C9 = O3-C11 = O3-C15 = O5-C13 = O5-C1AA =
 O1AA-C1BA = O1AA-C0BA = O0AA-C9AA = O0AA-C8AA
 1.43 with sigma of 0.02
 N7-C18 = N7-C17 = N7-C19 = N8-C6AA = N8-C2AA = N8-C3AA
 1.47 with sigma of 0.01
 C19-C11 = C15-C13 = C2AA-C1AA = C1BA-C18 = C8-C17 = C9AA-C0BA = C8AA-C6AA =
 C9-C3AA = C3BA-C2BA
 1.5 with sigma of 0.01
 O303-C309 \\sim O304-C310 \\sim O304-C311
 with sigma of 0.02
 O303-C310 \\sim O304-C309
 with sigma of 0.04
 O305-C314 \\sim O305-C315 \\sim O301-C302 \\sim O301-C303 \\sim O302-C304
 with sigma of 0.02
 N301-C301 \\sim N301-C307 \\sim N302-C306 \\sim N302-C312
 with sigma of 0.02
 C315-C316 \\sim C301-C302 \\sim C303-C304 \\sim C307-C308
 with sigma of 0.02
 C314-C315 \\sim C302-C303
 with sigma of 0.04
 O305-C316 \\sim O301-C301 \\sim O301-C304 \\sim O302-C303 \\sim O302-C306
 with sigma of 0.04
 N301-C314 \\sim N301-C308 \\sim N301-C302
 with sigma of 0.04
 Cl1-C401 \\sim Cl3-C407
 with sigma of 0.02
 Cl2-C406 \\sim Cl4-C412
 with sigma of 0.02
 C401-C402 \\sim C407-C408
 with sigma of 0.02
 C401-C406 \\sim C407-C412
 with sigma of 0.02
 C402-C403 \\sim C408-C409
 with sigma of 0.02
 C403-C404 \\sim C409-C410
 with sigma of 0.02
 C404-C405 \\sim C410-C411
 with sigma of 0.02
 C405-C406 \\sim C411-C412
 with sigma of 0.02
 Cl1-C402 \\sim Cl3-C408
 with sigma of 0.04
 Cl1-C406 \\sim Cl3-C412
 with sigma of 0.04
 Cl2-C401 \\sim Cl4-C407
 with sigma of 0.04
 Cl2-C405 \\sim Cl4-C411
 with sigma of 0.04
 C401-C403 \\sim C407-C409
 with sigma of 0.04
 C401-C405 \\sim C407-C411
 with sigma of 0.04
 C402-C404 \\sim C408-C410
 with sigma of 0.04
 C402-C406 \\sim C408-C412
 with sigma of 0.04
 C403-C405 \\sim C409-C411
 with sigma of 0.04
 C404-C406 \\sim C410-C412
 with sigma of 0.04
 C101-C102 \\sim C1-C102
 with sigma of 0.02
 C101-C108 \\sim C1-C16
 with sigma of 0.02
 C108-C112 \\sim C16-C1A
 with sigma of 0.02
 C109-C112 \\sim C109-C1A
 with sigma of 0.02
 C101-C112 \\sim C1-C1A
 with sigma of 0.04
 C102-C108 \\sim C102-C16
 with sigma of 0.04
 C108-C109 \\sim C16-C109
 with sigma of 0.04
 C129-C132 \\sim C129-C1H
 with sigma of 0.02
 C132-C136 \\sim C1H-C1I
 with sigma of 0.02
 C136-C140 \\sim C1I-C1J
 with sigma of 0.02
 C137-C140 \\sim C137-C1J
 with sigma of 0.02
 C129-C136 \\sim C129-C1I
 with sigma of 0.04
 C132-C140 \\sim C1H-C1J
 with sigma of 0.04
 C136-C137 \\sim C1I-C137
 with sigma of 0.04
 O29B-C226 \\sim O29A-C226
 with sigma of 0.02
 Na1-C27B \\sim Na1-C27A
 with sigma of 0.04
 O29B-C228 \\sim O29A-C228
 with sigma of 0.04
 Na1-O29B \\sim Na1-O29A
 with sigma of 0.02
 O29B-C27B \\sim O29A-C27A
 with sigma of 0.02
 C226-C27B \\sim C226-C27A
 with sigma of 0.04
 C27B-C228 \\sim C27A-C228
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C401 \\sim C402 \\sim C403 \\sim C404 \\sim C405 \\sim C406 \\sim C407 \\sim
C408 \\sim C409 \\sim C410 \\sim C411 \\sim C412: within 5A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 5A
Cl2 \\sim Cl4: within 5A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 5A
O301 \\sim O302 \\sim O303 \\sim O304 \\sim O305 \\sim O306 \\sim N301 \\sim
N302 \\sim C301 \\sim C302 \\sim C303 \\sim C304 \\sim C305 \\sim C306 \\sim
C307 \\sim C308 \\sim C309 \\sim C310 \\sim C311 \\sim C312 \\sim C313 \\sim
C314 \\sim C315 \\sim C316 \\sim C317 \\sim C318: within 5A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 5A
O0AA \\sim O1AA \\sim O2AA \\sim O3 \\sim O4 \\sim O5 \\sim N7 \\sim N8 \\sim
C0BA \\sim C1AA \\sim C1BA \\sim C2AA \\sim C2BA \\sim C3AA \\sim C3BA \\sim
C6AA \\sim C8 \\sim C8AA \\sim C9 \\sim C9AA \\sim C11 \\sim C13 \\sim C15
\\sim C17 \\sim C18 \\sim C19: within 5A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 5A
C118 \\sim C114: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(Cl2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C409) = Uanis(C410)
Uanis(C9) = Uanis(C3AA)
Uanis(O29A) = Uanis(O29B)
Uanis(C27B) = Uanis(C27A)
4. Others
 Sof(O0AA)=Sof(O1AA)=Sof(O2AA)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(N7)=Sof(N8)=
 Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C1BA)=
 Sof(H1BA)=Sof(H1BB)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(C2BA)=Sof(H2BA)=
 Sof(H2BB)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(C3BA)=Sof(H3BA)=Sof(H3BB)=
 Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C8AA)=Sof(H8AA)=
 Sof(H8AB)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=1-FVAR(1)
 Sof(O301)=Sof(O302)=Sof(O303)=Sof(O304)=Sof(O305)=Sof(O306)=Sof(N301)=
 Sof(N302)=Sof(C301)=Sof(H30A)=Sof(H30B)=Sof(C302)=Sof(H30C)=Sof(H30D)=
 Sof(C303)=Sof(H30E)=Sof(H30F)=Sof(C304)=Sof(H30G)=Sof(H30H)=Sof(C305)=
 Sof(H30I)=Sof(H30J)=Sof(C306)=Sof(H30K)=Sof(H30L)=Sof(C307)=Sof(H30M)=
 Sof(H30N)=Sof(C308)=Sof(H30O)=Sof(H30P)=Sof(C309)=Sof(H30Q)=Sof(H30R)=
 Sof(C310)=Sof(H31A)=Sof(H31B)=Sof(C311)=Sof(H31C)=Sof(H31D)=Sof(C312)=
 Sof(H31E)=Sof(H31F)=Sof(C313)=Sof(H31G)=Sof(H31H)=Sof(C314)=Sof(H31I)=
 Sof(H31J)=Sof(C315)=Sof(H31K)=Sof(H31L)=Sof(C316)=Sof(H31M)=Sof(H31N)=
 Sof(C317)=Sof(H31O)=Sof(H31P)=Sof(C318)=Sof(H31Q)=Sof(H31R)=FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C407)=Sof(C408)=Sof(H408)=Sof(C409)=Sof(H409)=Sof(C410)=
 Sof(H410)=Sof(C411)=Sof(H411)=Sof(C412)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=Sof(C401)=Sof(C402)=Sof(H402)=Sof(C403)=Sof(H403)=Sof(C404)=
 Sof(H404)=Sof(C405)=Sof(H405)=Sof(C406)=FVAR(2)
 Sof(H10A)=Sof(C1)=Sof(H1)=Sof(C1A)=Sof(H1A)=Sof(C16)=Sof(H16)=1-FVAR(3)
 Sof(H102)=Sof(C101)=Sof(H101)=Sof(C108)=Sof(H108)=Sof(C112)=Sof(H112)=FVAR(3)
 Sof(H12A)=Sof(C1H)=Sof(H1H)=Sof(C1I)=Sof(H1I)=Sof(C1J)=Sof(H1J)=1-FVAR(4)
 Sof(H129)=Sof(C132)=Sof(H132)=Sof(C136)=Sof(H136)=Sof(C140)=Sof(H140)=FVAR(4)
 Sof(H22O)=Sof(H22P)=Sof(H22S)=Sof(H22T)=Sof(O29A)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=1-FVAR(5)
 Sof(O29B)=Sof(H22M)=Sof(H22N)=Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(H22Q)=
 Sof(H22R)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C219(H21A,H21B), C220(H22A,H22B), C221(H22C,H22D), C222(H22E,H22F), C223(H22G,
 H22H), C224(H22I,H22J), C225(H22K,H22L), C226(H22O,H22P), C226(H22M,H22N),
 C27B(H27A,H27B), C228(H22Q,H22R), C228(H22S,H22T), C229(H22U,H22V), C230(H23A,
 H23B), C231(H23C,H23D), C232(H23E,H23F), C233(H23G,H23H), C234(H23I,H23J),
 C235(H23K,H23L), C236(H23M,H23N), C201(H20A,H20B), C202(H20C,H20D), C203(H20E,
 H20F), C204(H20G,H20H), C205(H20I,H20J), C206(H20K,H20L), C207(H20M,H20N),
 C208(H20O,H20P), C209(H20Q,H20R), C210(H21C,H21D), C211(H21E,H21F), C212(H21G,
 H21H), C213(H21I,H21J), C214(H21K,H21L), C215(H21M,H21N), C216(H21O,H21P),
 C217(H21Q,H21R), C218(H21S,H21T), C301(H30A,H30B), C302(H30C,H30D), C303(H30E,
 H30F), C304(H30G,H30H), C305(H30I,H30J), C306(H30K,H30L), C307(H30M,H30N),
 C308(H30O,H30P), C309(H30Q,H30R), C310(H31A,H31B), C311(H31C,H31D), C312(H31E,
 H31F), C313(H31G,H31H), C314(H31I,H31J), C315(H31K,H31L), C316(H31M,H31N),
 C317(H31O,H31P), C318(H31Q,H31R), C0BA(H0BA,H0BB), C1AA(H1AA,H1AB), C1BA(H1BA,
 H1BB), C2AA(H2AA,H2AB), C2BA(H2BA,H2BB), C3AA(H3AA,H3AB), C3BA(H3BA,H3BB),
 C6AA(H6AA,H6AB), C8(H8A,H8B), C8AA(H8AA,H8AB), C9(H9A,H9B), C9AA(H9AA,H9AB),
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C27A(H27C,H27D)
5.b Aromatic/amide H refined with riding coordinates:
 C502(H502), C503(H503), C504(H504), C505(H505), C508(H508), C509(H509),
 C510(H510), C511(H511), C514(H514), C515(H515), C516(H516), C517(H517),
 C520(H520), C521(H521), C522(H522), C523(H523), C526(H526), C527(H527),
 C528(H528), C529(H529), C102(H102), C102(H10A), C106(H106), C107(H107),
 C117(H117), C121(H121), C122(H122), C125(H125), C126(H126), C128(H128),
 C101(H101), C108(H108), C112(H112), C1(H1), C1A(H1A), C16(H16), C129(H129),
 C129(H12A), C131(H131), C135(H135), C147(H147), C149(H149), C150(H150),
 C153(H153), C154(H154), C156(H156), C132(H132), C136(H136), C140(H140),
 C1H(H1H), C1I(H1I), C1J(H1J), C157(H157), C159(H159), C160(H160), C163(H163),
 C164(H164), C168(H168), C177(H177), C178(H178), C179(H179), C182(H182),
 C183(H183), C185(H185), C402(H402), C403(H403), C404(H404), C405(H405),
 C408(H408), C409(H409), C410(H410), C411(H411)
5.c Fitted hexagon refined as free rotating group:
 C401(C402,C403,C404,C405,C406)
;
_shelx_res_checksum              92222
_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 1.067
_oxdiff_exptl_absorpt_empirical_full_min 0.929