The coordination of alkali-metal nickelates to organic π-systems: synthetic, structural and spectroscopic insights.
Borys, Andryj M.; Vedani, Luca; Hevia, Eva; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8382–8390; doi:10.1039/d4dt00889h

data_7715654
_publ_section_title
;
 The coordination of alkali-metal nickelates to organic &#x3c0;-systems:
 synthetic, structural and spectroscopic insights.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8382
_journal_page_last               8390
_journal_paper_doi               10.1039/d4dt00889h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '1(C74 H88 Li4 Ni2 O8)'
_chemical_formula_sum            'C74 H88 Li4 Ni2 O8'
_chemical_formula_weight         1250.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                80.1410(10)
_cell_angle_beta                 87.6060(10)
_cell_angle_gamma                89.5510(10)
_cell_formula_units_Z            4
_cell_length_a                   18.8977(2)
_cell_length_b                   19.4534(2)
_cell_length_c                   22.3454(4)
_cell_measurement_reflns_used    125037
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.1210
_cell_measurement_theta_min      2.1210
_cell_volume                     8086.34(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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    -88.00 -27.00   0.50   17.00    --  -13.54 151.00 100.00  122
  2  \w    -68.00 -12.00   0.50   17.00    --  -13.54 122.00 -60.00  112
  3  \w    -56.00  42.00   0.50   17.00    --   13.07 -77.00-120.00  196
  4  \w     -8.00  90.00   0.50   17.00    --   13.07  57.00   0.00  196
  5  \w    -94.00   7.00   0.50   17.00    --  -13.54 -38.00-180.00  202
  6  \w    -25.00  67.00   0.50   17.00    --  -13.54  19.00   0.00  184
  7  \w    -80.00 -21.00   0.50   17.00    --  -13.54 139.00-169.78  118
  8  \w    -25.00  67.00   0.50   17.00    --  -13.54  19.00 150.00  184
  9  \w    -19.00  29.00   0.50   17.00    --  -13.54 -99.00   0.00   96
 10  \w    -82.00 -23.00   0.50   17.00    --  -13.54 142.00  51.85  118
 11  \w    -78.00 -20.00   0.50   17.00    --  -13.54 136.00 -40.06  116
 12  \w    -94.00   7.00   0.50   17.00    --  -13.54 -38.00  60.00  202
 13  \w    -87.00 -42.00   0.50   17.00    --  -13.54-178.00 -60.00   90
 14  \w    -25.00  67.00   0.50   17.00    --  -13.54  19.00-150.00  184
 15  \w    -74.00 -17.00   0.50   17.00    --  -13.54 130.00 -98.40  114
 16  \w    -19.00  29.00   0.50   17.00    --  -13.54 -99.00 120.00   96
 17  \w    -82.00 -23.00   0.50   17.00    --  -13.54 142.00   6.83  118
 18  \w    -88.00 -27.00   0.50   17.00    --  -13.54 151.00 148.12  122
 19  \w    -74.00 -17.00   0.50   17.00    --  -13.54 130.00  91.50  114
 20  \w    -78.00 -20.00   0.50   17.00    --  -13.54 136.00 -69.52  116
 21  \w    -82.00 -23.00   0.50   17.00    --  -13.54 142.00  29.35  118
 22  \w    -19.00  29.00   0.50   17.00    --  -13.54 -99.00 -30.00   96
 23  \w    -62.00  11.00   0.50   17.00    --   13.07   0.00-180.00  146
 24  \w    -25.00  67.00   0.50   17.00    --  -13.54  19.00  30.00  184
 25  \w    -77.00 -19.00   0.50   17.00    --  -13.54 135.00-146.42  116
 26  \w    -74.00 -17.00   0.50   17.00    --  -13.54 130.00   6.27  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0344132000
_diffrn_orient_matrix_UB_12      -0.0143768000
_diffrn_orient_matrix_UB_13      0.0064406000
_diffrn_orient_matrix_UB_21      0.0068800000
_diffrn_orient_matrix_UB_22      -0.0070554000
_diffrn_orient_matrix_UB_23      0.0314228000
_diffrn_orient_matrix_UB_31      -0.0134030000
_diffrn_orient_matrix_UB_32      0.0333636000
_diffrn_orient_matrix_UB_33      0.0033019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            486489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.104
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.056
_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     1816
_refine_ls_number_reflns         47321
_refine_ls_number_restraints     461
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+3.1260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31691
_reflns_number_total             47321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00889h2.cif
_cod_data_source_block           23eh099_amb-1074
_cod_depositor_comments
'Adding full bibliography for 7715639--7715655.cif.'
_cod_database_code               7715654
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C296  H350  Li16  Ni8  O32  '
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.906
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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
 C68-C67 \\sim C68A-C67A \\sim C70A-C69A \\sim C70-C69
 with sigma of 0.002
 C68-C69 \\sim C68A-C69A
 with sigma of 0.002
 O8-C67 \\sim O8-C70A \\sim O8-C70 \\sim O8-C67A
 with sigma of 0.002
 C1G-C152 \\sim C138-C137 \\sim C1F-C1E \\sim C140-C139
 with sigma of 0.002
 C139-C138 \\sim C1G-C1F
 with sigma of 0.002
 O16A-C152 \\sim O16-C137 \\sim O16A-C1E \\sim O16-C140
 with sigma of 0.002
 C1E-C1F \\sim C140-C139
 with sigma of 0.02
 O8-C70A \\sim O8-C70
 with sigma of 0.02
 C1G-C1F \\sim C139-C138
 with sigma of 0.002
 C1A-C151 \\sim C144-C143 \\sim C1C-C1B \\sim C142-C141
 with sigma of 0.002
 C142-C141 \\sim C1C-C1B
 with sigma of 0.02
 C143-C142 \\sim C1B-C1A
 with sigma of 0.002
 O15-C141 \\sim O15-C1C \\sim O15-C144 \\sim O15-C151
 with sigma of 0.002
 O15-C144 \\sim O15-C151
 with sigma of 0.02
 C109-C108 \\sim C149-C108 \\sim C150-C111 \\sim C111-C110
 with sigma of 0.002
 O15-C1C \\sim O15-C141
 with sigma of 0.02
 C110-C109 \\sim C150-C149
 with sigma of 0.002
3. Rigid bond restraints
 O16A, C152, C1G, C1E, C1F
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 O16, C137, C138, C139, C140
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C20, C19A, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20, C19, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O15, C144, C143, C141, C142
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O15, C151, C1A, C1B, C1C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O14, C108, C149, C150, C111
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C109, C108, O14, C111, C110
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O7, C66, C65, C64, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C67A, C68A, C69A, C70A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C51, C56, C55A, C54A, C53A, C52A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O16) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C139)
\\sim Ueq, Uanis(C140) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.02
Uanis(C70A) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67A) \\sim Ueq,
Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C19A) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O16A) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1G)
\\sim Ueq, Uanis(C1F) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C144) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C151) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C108) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C111) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1H) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C147)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C89) \\sim Ueq, Uanis(C89A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54A)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55A) \\sim Ueq,
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 1*[Sof(C67)+Sof(H67C)+Sof(H67D)]+1*[Sof(C70)+Sof(H70A)+Sof(H70B)]+1*[Sof(C68)+
 Sof(H68C)+Sof(H68D)]+1*[Sof(C69)+Sof(H69A)+Sof(H69B)]+1*[Sof(C67A)+Sof(H67A)+
 Sof(H67B)]+1*[Sof(C68A)+Sof(H68A)+Sof(H68B)]+1*[Sof(C70A)+Sof(H70C)+Sof(H70D)]+
 1*[Sof(C69A)+Sof(H69C)+Sof(H69D)]=4 with esd of 0.0001
 Sof(H10K)=Sof(H10L)=Sof(H11C)=Sof(H11D)=1-FVAR(1)
 Sof(H10I)=Sof(H10J)=Sof(H11A)=Sof(H11B)=FVAR(1)
 Sof(H14Q)=Sof(H14R)=Sof(H14U)=Sof(H14V)=Sof(C153)=Sof(H15I)=Sof(H15J)=
 Sof(C1H)=Sof(H1HA)=Sof(H1HB)=1-FVAR(2)
 Sof(H14O)=Sof(H14P)=Sof(H14S)=Sof(H14T)=Sof(C146)=Sof(H14W)=Sof(H14X)=
 Sof(C147)=Sof(H14Y)=Sof(H)=FVAR(2)
 Sof(H20C)=Sof(H20D)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=1-FVAR(3)
 Sof(H20A)=Sof(H20B)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=FVAR(3)
 Sof(H90C)=Sof(H90D)=Sof(H88C)=Sof(H88D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=1-FVAR(4)
 Sof(H90A)=Sof(H90B)=Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=Sof(H89B)=FVAR(4)
 Sof(C67)=Sof(H67C)=Sof(H67D)=FVAR(5)
 Sof(C70)=Sof(H70A)=Sof(H70B)=FVAR(6)
 Sof(C68)=Sof(H68C)=Sof(H68D)=FVAR(7)
 Sof(O16A)=1-FVAR(8)
 Sof(O16)=FVAR(8)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(9)
 Sof(C143)=Sof(H14G)=Sof(H14H)=FVAR(9)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=1-FVAR(10)
 Sof(C142)=Sof(H14I)=Sof(H14J)=FVAR(10)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=1-FVAR(11)
 Sof(C141)=Sof(H14E)=Sof(H14F)=FVAR(11)
 Sof(C151)=Sof(H15E)=Sof(H15F)=1-FVAR(12)
 Sof(C144)=Sof(H14C)=Sof(H14D)=FVAR(12)
 Sof(C149)=Sof(H14K)=Sof(H14L)=1-FVAR(13)
 Sof(C109)=Sof(H10M)=Sof(H10N)=FVAR(13)
 Sof(C150)=Sof(H15A)=Sof(H15B)=1-FVAR(14)
 Sof(C110)=Sof(H11E)=Sof(H11F)=FVAR(14)
 Sof(C69)=Sof(H69A)=Sof(H69B)=FVAR(15)
 Sof(C67A)=Sof(H67A)=Sof(H67B)=FVAR(16)
 Sof(C68A)=Sof(H68A)=Sof(H68B)=FVAR(17)
 Sof(C70A)=Sof(H70C)=Sof(H70D)=FVAR(18)
 Sof(C69A)=Sof(H69C)=Sof(H69D)=FVAR(19)
 Sof(C1E)=Sof(H1EB)=Sof(H1EA)=1-FVAR(20)
 Sof(C140)=Sof(H14A)=Sof(H14B)=FVAR(20)
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=1-FVAR(21)
 Sof(C139)=Sof(H13A)=Sof(H13B)=FVAR(21)
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=1-FVAR(22)
 Sof(C138)=Sof(H13C)=Sof(H13D)=FVAR(22)
 Sof(C152)=Sof(H15C)=Sof(H15D)=1-FVAR(23)
 Sof(C137)=Sof(H13E)=Sof(H13F)=FVAR(23)
 Sof(H56A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=
 Sof(C55A)=Sof(H55A)=1-FVAR(24)
 Sof(H56)=Sof(C52)=Sof(H52)=Sof(C55)=Sof(H55)=Sof(C53)=Sof(H53)=Sof(C54)=
 Sof(H54)=FVAR(24)
6.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C37(H37A,H37B), C107(H10A,H10B), C36(H36A,H36B), C13(H13G,
 H13H), C105(H10C,H10D), C87(H87A,H87B), C104(H10E,H10F), C90(H90A,H90B),
 C90(H90C,H90D), C17(H17A,H17B), C20(H20A,H20B), C20(H20C,H20D), C106(H10G,
 H10H), C83(H83A,H83B), C16(H16A,H16B), C85(H85A,H85B), C14(H14M,H14N),
 C35(H35A,H35B), C86(H86A,H86B), C84(H84A,H84B), C15(H15G,H15H), C63(H63A,H63B),
  C140(H14A,H14B), C145(H14O,H14P), C145(H14Q,H14R), C64(H64A,H64B), C88(H88A,
 H88B), C88(H88C,H88D), C148(H14S,H14T), C148(H14U,H14V), C18(H18A,H18B),
 C18(H18C,H18D), C108(H10I,H10J), C108(H10K,H10L), C111(H11A,H11B), C111(H11C,
 H11D), C139(H13A,H13B), C89(H89A,H89B), C19(H19A,H19B), C66(H66A,H66B),
 C144(H14C,H14D), C65(H65A,H65B), C146(H14W,H14X), C138(H13C,H13D), C147(H14Y,
 H), C137(H13E,H13F), C70(H70A,H70B), C141(H14E,H14F), C143(H14G,H14H),
 C67A(H67A,H67B), C142(H14I,H14J), C110(H11E,H11F), C69(H69A,H69B), C68A(H68A,
 H68B), C109(H10M,H10N), C70A(H70C,H70D), C69A(H69C,H69D), C68(H68C,H68D),
 C67(H67C,H67D), C149(H14K,H14L), C150(H15A,H15B), C152(H15C,H15D), C1E(H1EB,
 H1EA), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C153(H15I,H15J), C1H(H1HA,H1HB),
 C19A(H19C,H19D), C89A(H89C,H89D), C151(H15E,H15F), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C4(H4), C5(H5), C97(H97), C6(H6), C79(H79), C80(H80),
 C12(H12), C78(H78), C76(H76), C82(H82), C27(H27), C33(H33), C93(H93), C32(H32),
  C75(H75), C29(H29), C26(H26), C9(H9), C11(H11), C74(H74), C23(H23),
 C100(H100), C103(H103), C99(H99), C44(H44), C81(H81), C50(H50), C73(H73),
 C3(H3), C120(H120), C31(H31), C96(H96), C10(H10), C72(H72), C24(H24), C47(H47),
  C48(H48), C43(H43), C94(H94), C25(H25), C46(H46), C118(H118), C40(H40),
 C102(H102), C30(H30), C101(H101), C95(H95), C62(H62), C124(H124), C117(H117),
 C136(H136), C49(H49), C114(H114), C121(H121), C115(H115), C41(H41), C130(H130),
  C56(H56), C56(H56A), C58(H58), C116(H116), C42(H42), C52(H52), C123(H123),
 C132(H132), C122(H122), C59(H59), C128(H128), C61(H61), C133(H133), C134(H134),
  C129(H129), C135(H135), C60(H60), C55(H55), C126(H126), C53(H53), C127(H127),
 C54(H54), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              30607
_shelx_fab_checksum              65278
_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 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.872