Unmasking the constitution and bonding of the proposed lithium nickelate “Li3NiPh3(solv)3”: Revealing the hidden C6H4 ligand
Somerville, Rosie J.; Campos, Jesús; Carmona, Ernesto; Grabowsky, Simon; Malaspina, Lorraine A.; Balcells, David; Hevia, Eva; Nova, Ainara; Pérez-Jiménez, Marina; Borys, Andryj M.; Chemical Science  (2022) –; doi:10.1039/D2SC01244H

data_1566780
_publ_section_title
;
 Unmasking the constitution and bonding of the proposed lithium nickelate
 &#x201C;Li3NiPh3(solv)3&#x201D;: Revealing the hidden C6H4 ligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01244H
_journal_year                    2022
_chemical_formula_moiety         '2(C32 H46 Na2 Ni O3)'
_chemical_formula_sum            'C64 H92 Na4 Ni2 O6'
_chemical_formula_weight         1166.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2021-12-08 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.1210(10)
_cell_angle_beta                 90.4700(10)
_cell_angle_gamma                109.7120(10)
_cell_formula_units_Z            2
_cell_length_a                   11.66550(10)
_cell_length_b                   12.7905(2)
_cell_length_c                   22.7870(2)
_cell_measurement_reflns_used    69243
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.036
_cell_measurement_theta_min      3.792
_cell_volume                     3088.75(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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    -62.00  -4.00   0.50    0.60    --  -21.00 113.00  57.00  116
  2  \w     26.00  89.00   0.50    0.60    --   47.78-113.00 -34.00  126
  3  \w     42.00 109.00   0.50    3.00    --  113.25-113.00 -34.00  134
  4  \w    102.00 177.00   0.50    3.00    --  113.25 113.00  57.00  150
  5  \w    -36.00  52.00   0.50    0.60    --  -21.00  57.00  30.00  176
  6  \w    -93.00  -8.00   0.50    0.60    --  -21.00 -45.00  90.00  170
  7  \w     -4.00  28.00   0.50    0.60    --   28.00  97.00  99.55   64
  8  \w     -3.00  31.00   0.50    0.60    --   28.00  95.00-164.03   68
  9  \w      0.00  43.00   0.50    0.60    --   28.00  89.00 -78.71   86
 10  \w      5.00  34.00   0.50    0.60    --   36.00  94.00  96.18   58
 11  \w     13.00  43.00   0.50    0.60    --   40.00  86.00-148.92   60
 12  \w     10.00  41.00   0.50    0.60    --   40.00  92.00 -40.98   62
 13  \w    -24.00  63.00   0.50    0.60    --   47.78 -57.00  30.00  174
 14  \w     34.00  96.00   0.50    0.60    --   47.78-125.00 -90.00  124
 15  \w     26.00 121.00   0.50    0.60    --   48.00  76.00-120.52  190
 16  \w     30.00 125.00   0.50    0.60    --   52.00  76.00  14.54  190
 17  \w     30.00 125.00   0.50    0.60    --   52.00  76.00  94.04  190
 18  \w     34.00 129.00   0.50    0.60    --   56.00  76.00 -18.69  190
 19  \w     33.00 129.00   0.50    0.60    --   56.00  77.00 124.61  192
 20  \w     37.00 132.00   0.50    0.60    --   60.00  77.00  47.49  190
 21  \w     37.00 132.00   0.50    0.60    --   60.00  77.00-103.74  190
 22  \w     39.00 132.00   0.50    0.60    --   60.00  73.00 -40.54  186
 23  \w     41.00 137.00   0.50    0.60    --   64.00  77.00 152.01  192
 24  \w     42.00 137.00   0.50    0.60    --   64.00  76.00  75.08  190
 25  \w     45.00 140.00   0.50    0.60    --   68.00  77.00 -78.63  190
 26  \w     46.00 140.00   0.50    0.60    --   68.00  76.00-166.81  188
 27  \w     46.00 140.00   0.50    0.60    --   68.00  75.00  -0.41  188
 28  \w     45.00 140.00   0.50    0.60    --   68.00  77.00 106.04  190
 29  \w     46.00 140.00   0.50    0.60    --   68.00  75.00 163.64  188
 30  \w     46.00 140.00   0.50    0.60    --   68.00  76.00 -98.24  188
 31  \w     54.00 145.00   0.50    0.60    --   72.00  65.00  91.61  182
 32  \w     49.00 145.00   0.50    0.60    --   72.00  77.00-152.32  192
 33  \w     54.00 149.00   0.50    0.60    --   76.00  76.00  23.92  190
 34  \w     53.00 149.00   0.50    0.60    --   76.00  77.00 -46.99  192
 35  \w     60.00 153.00   0.50    0.60    --   80.00  70.00 156.75  186
 36  \w     71.00 161.00   0.50    3.00    --   88.00  62.00 -90.11  180
 37  \w     78.00 165.00   0.50    3.00    --   92.00  51.00-110.30  174
 38  \w     76.00 164.00   0.50    3.00    --   92.00  60.00 -23.56  176
 39  \w     78.00 169.00   0.50    3.00    --   96.00  65.00 -81.12  182
 40  \w    139.00 169.00   0.50    3.00    --   96.00  63.00  29.81   60
 41  \w     79.00 114.00   0.50    3.00    --   96.00  63.00  29.81   70
 42  \w    139.00 169.00   0.50    3.00    --   96.00  69.00  50.21   60
 43  \w     77.00 107.00   0.50    3.00    --   96.00  69.00  50.21   60
 44  \w     84.00 130.00   0.50    3.00    --  100.00  66.00 -31.70   92
 45  \w     44.00 100.00   0.50    3.00    --  113.25 -94.00  60.00  112
 46  \w     42.00  99.00   0.50    3.00    --  113.25-125.00 -90.00  114
 47  \w     77.00 106.00   0.50    3.00    --  113.25 -94.00   0.00   58
 48  \w     42.00  86.00   0.50    3.00    --  113.25 -77.00 -60.00   88
 49  \w    128.00 164.00   0.50    3.00    --  113.25  61.00-180.00   72
 50  \w     97.00 123.00   0.50    3.00    --  113.25  61.00-180.00   52
 51  \w     43.00  95.00   0.50    3.00    --  113.25 -77.00   0.00  104
 52  \w     81.00 106.00   0.50    3.00    --  113.25 -94.00-180.00   50
 53  \w     91.00 129.00   0.50    3.00    --  113.25  77.00 -90.00   76
 54  \w    133.00 165.00   0.50    3.00    --  113.25  77.00 -90.00   64
 55  \w     43.00  98.00   0.50    3.00    --  113.25 -94.00 150.00  110
 56  \w     97.00 175.00   0.50    3.00    --  113.25  61.00  60.00  156
 57  \w    139.00 176.00   0.50    3.00    --  113.25  77.00  60.00   74
 58  \w     91.00 130.00   0.50    3.00    --  113.25  77.00  60.00   78
 59  \w     98.00 137.00   0.50    3.00    --  113.25  61.00-150.00   78
 60  \w     44.00  70.00   0.50    3.00    --  113.25 -94.00-180.00   52
 61  \w     97.00 155.00   0.50    3.00    --  113.25  61.00 120.00  116
 62  \w    145.00 175.00   0.50    3.00    --  113.25  77.00 150.00   60
 63  \w    149.00 177.00   0.50    3.00    --  113.25  77.00 -30.00   56
 64  \w     91.00 136.00   0.50    3.00    --  113.25  77.00 150.00   90
 65  \w     91.00 172.00   0.50    3.00    --  113.25  77.00   0.00  162
 66  \w     91.00 126.00   0.50    3.00    --  113.25  77.00 -30.00   70
 67  \w    139.00 177.00   0.50    3.00    --  113.25  77.00 120.00   76
 68  \w     42.00 106.00   0.50    3.00    --  113.25 -94.00 120.00  128
 69  \w     91.00 119.00   0.50    3.00    --  113.25  77.00 120.00   56
 70  \w    126.00 177.00   0.50    3.00    --  113.25  77.00  90.00  102
 71  \w     42.00 103.00   0.50    3.00    --  113.25-125.00  30.00  122
 72  \w    102.00 149.00   0.50    3.00    --  113.25 125.00-180.00   94
 73  \w     91.00 122.00   0.50    3.00    --  113.25  77.00  90.00   62
 74  \w     42.00 108.00   0.50    3.00    --  113.25-106.00 -78.64  132
 75  \w     43.00 106.00   0.50    3.00    --  113.25 -94.00  90.00  126
 76  \w     92.00 176.00   0.50    3.00    --  113.25  77.00 -60.00  168
 77  \w     42.00 106.00   0.50    3.00    --  113.25 -94.00 -60.00  128
 78  \w     44.00 106.00   0.50    3.00    --  113.25 -94.00-150.00  124
 79  \w     97.00 174.00   0.50    3.00    --  113.25  61.00-120.00  154
 80  \w     97.00 163.00   0.50    3.00    --  113.25  61.00 150.00  132
 81  \w     92.00 147.00   0.50    3.00    --  113.25  77.00  30.00  110
 82  \w     98.00 155.00   0.50    3.00    --  113.25  61.00   0.00  114
 83  \w    130.00 156.00   0.50    3.00    --  113.25  77.00-150.00   52
 84  \w     98.00 156.00   0.50    3.00    --  113.25  61.00 -90.00  116
 85  \w    103.00 167.00   0.50    3.00    --  113.25 125.00 -60.00  128
 86  \w     94.00 136.00   0.50    3.00    --  113.25  77.00-120.00   84
 87  \w     91.00 122.00   0.50    3.00    --  113.25  77.00-150.00   62
 88  \w     97.00 159.00   0.50    3.00    --  113.25  61.00 -60.00  124
 89  \w    127.00 169.00   0.50    3.00    --  113.25  61.00  30.00   84
 90  \w    135.00 173.00   0.50    3.00    --  113.25  77.00-180.00   76
 91  \w     97.00 124.00   0.50    3.00    --  113.25  61.00  30.00   54
 92  \w     91.00 130.00   0.50    3.00    --  113.25  77.00-180.00   78
 93  \w     97.00 156.00   0.50    3.00    --  113.25  61.00  90.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0420428
_diffrn_orient_matrix_UB_12      0.0217002
_diffrn_orient_matrix_UB_13      0.0675366
_diffrn_orient_matrix_UB_21      -0.134514
_diffrn_orient_matrix_UB_22      -0.0450769
_diffrn_orient_matrix_UB_23      0.0134913
_diffrn_orient_matrix_UB_31      0.0035545
_diffrn_orient_matrix_UB_32      -0.122777
_diffrn_orient_matrix_UB_33      -0.0128447
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            112942
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        65.529
_diffrn_reflns_theta_max         65.529
_diffrn_reflns_theta_min         3.804
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.64435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         10643
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+1.7745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0
_reflns_number_gt                9836
_reflns_number_total             10643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01244h5.cif
_cod_data_source_block           21EH072_AMB-438
_cod_database_code               1566780
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.854
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.756
_shelx_shelxl_version_number     2018/3
_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. Rigid bond restraints
 C43A, C42A, C44A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C29, C30, C30A, O3
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C27A, C28, C26A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
        3. Uiso/Uaniso restraints and constraints
Uanis(C59) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.2
Uanis(C29) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C59A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C43A) \\sim Ueq: with sigma
        of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35A) \\sim Ueq, Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C61A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        4. Others
 Sof(Ni2A)=Sof(H53C)=Sof(H53D)=Sof(H60D)=Sof(H60C)=Sof(H64C)=Sof(H64D)=
 Sof(H62C)=Sof(H62D)=Sof(H58C)=Sof(H58D)=Sof(C45A)=Sof(H45A)=Sof(C50A)=
 Sof(H50A)=Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=
 Sof(C49A)=Sof(H49A)=Sof(C46A)=Sof(H46A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=
 Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C59A)=
 Sof(H59C)=Sof(H59D)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=
 Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C39A)=Sof(Na4A)=
 Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(C38A)=
 Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C63A)=
 Sof(H63D)=Sof(H63C)=Sof(O6A)=1-FVAR(1)
 Sof(Ni2)=Sof(Na4)=Sof(O6)=Sof(C39)=Sof(C43)=Sof(H43)=Sof(C42)=Sof(H42)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C34)=Sof(H34)=Sof(C40)=Sof(H40)=Sof(C46)=
 Sof(H46)=Sof(C44)=Sof(H44)=Sof(C35)=Sof(H35)=Sof(C33)=Sof(C45)=Sof(H45)=
 Sof(H53A)=Sof(H53B)=Sof(C41)=Sof(H41)=Sof(C38)=Sof(H38)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H60A)=Sof(H60B)=Sof(C37)=Sof(H37)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H64B)=Sof(H64A)=
 Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(C36)=Sof(H36)=Sof(H62A)=Sof(H62B)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=FVAR(1)
 Sof(H25C)=Sof(H25D)=Sof(H28D)=Sof(H28C)=Sof(C26A)=Sof(H26C)=Sof(H26D)=
 Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(2)
 Sof(H25A)=Sof(H25B)=Sof(H28B)=Sof(H28A)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=FVAR(2)
 Sof(H32C)=Sof(H32D)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=
 Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(3)
 Sof(H32A)=Sof(H32B)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=FVAR(3)
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C24A)=
 Sof(H24C)=Sof(H24D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(O1A)=1-FVAR(4)
 Sof(O1)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23C)=Sof(H23D)=FVAR(4)
 Sof(H8B)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=1-FVAR(5)
 Sof(H8A)=Sof(C12)=Sof(H12)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11)=Sof(C10)=
 Sof(H10)=FVAR(5)
        5.a Ternary CH refined with riding coordinates:
 C14(H14), C13(H13), C8(H8A), C8(H8B), C46(H46), C45(H45), C45A(H45A),
 C46A(H46A)
        5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C15(H15A,H15B), C16(H16A,H16B), C56(H56A,
 H56B), C25(H25A,H25B), C25(H25C,H25D), C57(H57A,H57B), C53(H53A,H53B),
 C53(H53C,H53D), C47(H47A,H47B), C51(H51A,H51B), C60(H60A,H60B), C60(H60D,H60C),
  C48(H48A,H48B), C52(H52A,H52B), C64(H64B,H64A), C64(H64C,H64D), C32(H32A,
 H32B), C32(H32C,H32D), C63(H63A,H63B), C55(H55A,H55B), C62(H62A,H62B),
 C62(H62C,H62D), C61(H61A,H61B), C29(H29A,H29B), C29(H29C,H29D), C54(H54A,H54B),
  C28(H28D,H28C), C28(H28B,H28A), C58(H58A,H58B), C58(H58C,H58D), C30(H30A,
 H30B), C27(H27A,H27B), C21(H21A,H21B), C59(H59A,H59B), C26(H26A,H26B),
 C24(H24A,H24B), C22(H22A,H22B), C23A(H23A,H23B), C31(H31A,H31B), C47A(H47C,
 H47D), C52A(H52C,H52D), C48A(H48C,H48D), C55A(H55C,H55D), C54A(H54C,H54D),
 C26A(H26C,H26D), C59A(H59C,H59D), C30A(H30C,H30D), C31A(H31C,H31D), C23(H23C,
 H23D), C22A(H22C,H22D), C24A(H24C,H24D), C21A(H21C,H21D), C27A(H27C,H27D),
 C56A(H56C,H56D), C51A(H51C,H51D), C61A(H61C,H61D), C63A(H63D,H63C)
        5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C18(H18), C43(H43), C17(H17), C42(H42), C5(H5), C3(H3),
 C12(H12), C4(H4), C34(H34), C40(H40), C9(H9), C44(H44), C35(H35), C41(H41),
 C38(H38), C11(H11), C10(H10), C37(H37), C50(H50), C49(H49), C36(H36),
 C50A(H50A), C49A(H49A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A), C34A(H34A),
 C38A(H38A), C37A(H37A), C36A(H36A), C35A(H35A)
;
_shelx_res_checksum              70677
_shelx_hkl_checksum              70098