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_7715641
_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         'C44 H66 K2 N6 Ni'
_chemical_formula_sum            'C44 H66 K2 N6 Ni'
_chemical_formula_weight         815.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-13T14:40:17-00:00
_audit_update_record
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.3960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.97570(10)
_cell_length_b                   11.46590(10)
_cell_length_c                   21.46230(10)
_cell_measurement_reflns_used    64931
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.238
_cell_measurement_theta_min      3.853
_cell_volume                     4544.93(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.101a 64-bit (release 31-08-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_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   -113.00 -88.00   0.50    2.00    --  -50.24-150.00-160.00   50
  2  \w    -77.00 -44.00   0.50    2.00    --  -50.24 150.00-114.00   66
  3  \w    -75.00 -11.00   0.50    2.00    --  -50.24 123.00  83.00  128
  4  \w     33.00  92.00   0.50    2.00    --   50.24-123.00   2.00  118
  5  \w     55.00  80.00   0.50    2.00    --   50.24-150.00-160.00   50
  6  \w    -77.00 -52.00   0.50   10.00    --  -90.00 123.00  83.00   50
  7  \w    -89.00 -64.00   0.50   10.00    --  -90.00 150.00-114.00   50
  8  \w   -141.00-116.00   0.50   10.00    --  -90.00-123.00   2.00   50
  9  \w   -127.00-102.00   0.50   10.00    --  -90.00-150.00-160.00   50
 10  \w     52.00  77.00   0.50   10.00    --  111.50-123.00   2.00   50
 11  \w    101.00 134.00   0.50   10.00    --  111.50 123.00  83.00   66
 12  \w     99.00 125.00   0.50   10.00    --  111.50 150.00-114.00   52
 13  \w     91.00 128.00   0.50   10.00    --  111.50-150.00-160.00   74
 14  \w   -120.00 -39.00   0.50    2.00    --  -50.24 -57.00 150.00  162
 15  \w    -25.00  16.00   0.50    2.00    --  -50.24  19.00  60.00   82
 16  \w   -121.00 -53.00   0.50    2.00    --  -50.24 -77.00  90.00  136
 17  \w    -93.00 -39.00   0.50    2.00    --  -50.24 -77.00 120.00  108
 18  \w      9.00  55.00   0.50    2.00    --   50.24   0.00-150.00   92
 19  \w     34.00  77.00   0.50    2.00    --   50.24  77.00  90.00   86
 20  \w     67.00 118.00   0.50    2.00    --   50.24  38.00-180.00  102
 21  \w    -98.00 -72.00   0.50   10.00    --  -90.00 -73.00 157.06   52
 22  \w   -160.00 -74.00   0.50   10.00    --  -90.00 -72.00  60.71  172
 23  \w   -100.00 -74.00   0.50   10.00    --  -90.00 -70.00 118.44   52
 24  \w    -96.00 -70.00   0.50   10.00    --  -90.00 -77.00-180.00   52
 25  \w    -96.00 -71.00   0.50   10.00    --  -90.00 -76.00 115.65   50
 26  \w   -148.00-122.00   0.50   10.00    --  -90.00 -77.00  90.00   52
 27  \w   -100.00 -75.00   0.50   10.00    --  -90.00 -66.00 124.45   50
 28  \w    -97.00 -71.00   0.50   10.00    --  -90.00 -75.00  81.30   52
 29  \w    -98.00 -71.00   0.50   10.00    --  -90.00 -77.00 150.00   54
 30  \w    -95.00 -70.00   0.50   10.00    --  -90.00 -77.00  90.00   50
 31  \w    -99.00 -74.00   0.50   10.00    --  -90.00 -69.00 158.55   50
 32  \w   -152.00-126.00   0.50   10.00    --  -90.00 -77.00 150.00   52
 33  \w   -100.00 -74.00   0.50   10.00    --  -90.00 -72.00  96.68   52
 34  \w   -144.00-119.00   0.50   10.00    --  -90.00 -71.00 100.17   50
 35  \w   -100.00 -74.00   0.50   10.00    --  -90.00 -67.00 159.44   52
 36  \w   -100.00 -74.00   0.50   10.00    --  -90.00 -69.00 122.32   52
 37  \w    -99.00 -73.00   0.50   10.00    --  -90.00 -70.00 148.27   52
 38  \w    -99.00 -73.00   0.50   10.00    --  -90.00 -72.00-176.77   52
 39  \w    -96.00 -70.00   0.50   10.00    --  -90.00 -77.00 120.00   52
 40  \w   -104.00 -77.00   0.50   10.00    --  -90.00 -59.00 110.92   54
 41  \w   -103.00 -77.00   0.50   10.00    --  -90.00 -61.00 120.00   52
 42  \w   -100.00 -73.00   0.50   10.00    --  -90.00 -71.00 148.08   54
 43  \w   -146.00-120.00   0.50   10.00    --  -90.00 -66.00 124.45   52
 44  \w    -99.00 -72.00   0.50   10.00    --  -90.00 -72.00  91.81   54
 45  \w    -99.00 -73.00   0.50   10.00    --  -90.00 -71.00 100.17   52
 46  \w    133.00 158.00   0.50   10.00    --  111.50  61.00-180.00   50
 47  \w    101.00 128.00   0.50   10.00    --  111.50  61.00-180.00   54
 48  \w     98.00 151.00   0.50   10.00    --  111.50  61.00  90.00  106
 49  \w     41.00  98.00   0.50   10.00    --  111.50 -77.00 120.00  114
 50  \w    102.00 160.00   0.50   10.00    --  111.50  61.00 150.00  116
 51  \w     66.00 118.00   0.50   10.00    --  111.50   0.00  30.00  104
 52  \w     41.00  92.00   0.50   10.00    --  111.50 -77.00 150.00  102
 53  \w    122.00 167.00   0.50   10.00    --  111.50  77.00  60.00   90
 54  \w     94.00 120.00   0.50   10.00    --  111.50  77.00  60.00   52
 55  \w     42.00 108.00   0.50   10.00    --  111.50-128.00 -39.64  132
 56  \w    132.00 174.00   0.50   10.00    --  111.50  15.00-150.00   84
 57  \w     46.00  92.00   0.50   10.00    --  111.50 -77.00  60.00   92
 58  \w    123.00 149.00   0.50   10.00    --  111.50  45.00-180.00   52
 59  \w     41.00  66.00   0.50   10.00    --  111.50 -61.00  60.00   50
 60  \w     45.00  84.00   0.50   10.00    --  111.50-125.00-120.00   78
 61  \w     76.00 108.00   0.50   10.00    --  111.50-120.00 -19.86   64
 62  \w    100.00 176.00   0.50   10.00    --  111.50  61.00 120.00  152
 63  \w     43.00  69.00   0.50   10.00    --  111.50 -61.00   0.00   52
 64  \w    100.00 143.00   0.50   10.00    --  111.50  61.00  60.00   86
 65  \w     43.00 107.00   0.50   10.00    --  111.50-106.00-111.25  128
 66  \w     41.00  86.00   0.50   10.00    --  111.50 -77.00 -30.00   90
 67  \w     44.00  98.00   0.50   10.00    --  111.50-125.00 -60.00  108
 68  \w     85.00 111.00   0.50   10.00    --  111.50-125.00 150.00   52
 69  \w    153.00 178.00   0.50   10.00    --  111.50  77.00 120.00   50
 70  \w     96.00 130.00   0.50   10.00    --  111.50  67.00 141.16   68
 71  \w     92.00 122.00   0.50   10.00    --  111.50  77.00 120.00   60
 72  \w     63.00  88.00   0.50   10.00    --  111.50   0.00-180.00   50
 73  \w     41.00  86.00   0.50   10.00    --  111.50 -77.00   0.00   90
 74  \w     63.00 104.00   0.50   10.00    --  111.50 -77.00  90.00   82
 75  \w     99.00 144.00   0.50   10.00    --  111.50  61.00 -60.00   90
 76  \w     94.00 174.00   0.50   10.00    --  111.50  77.00 150.00  160
 77  \w     42.00  68.00   0.50   10.00    --  111.50 -61.00 -90.00   52
 78  \w     60.00  86.00   0.50   10.00    --  111.50-125.00  30.00   52
 79  \w     92.00 176.00   0.50   10.00    --  111.50  77.00-180.00  168
 80  \w     93.00 173.00   0.50   10.00    --  111.50  77.00  90.00  160
 81  \w    110.00 174.00   0.50   10.00    --  111.50  30.00-120.00  128
 82  \w    141.00 178.00   0.50   10.00    --  111.50  30.00  60.00   74
 83  \w     41.00  66.00   0.50   10.00    --  111.50 -61.00-150.00   50
;
_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      -0.0735496
_diffrn_orient_matrix_UB_12      0.0270223
_diffrn_orient_matrix_UB_13      -0.0567361
_diffrn_orient_matrix_UB_21      0.0285741
_diffrn_orient_matrix_UB_22      -0.0469534
_diffrn_orient_matrix_UB_23      -0.0524812
_diffrn_orient_matrix_UB_31      -0.0270155
_diffrn_orient_matrix_UB_32      -0.122942
_diffrn_orient_matrix_UB_33      0.007579
_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  0.024
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            102150
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         2.573
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.43.95a (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            red
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         9294
_refine_ls_number_restraints     1134
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0681P)^2^+3.9172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0
_reflns_number_gt                8669
_reflns_number_total             9294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00889h2.cif
_cod_data_source_block           23EH352_AMB-1230-R
_cod_depositor_comments
'Adding full bibliography for 7715639--7715655.cif.'
_cod_database_code               7715641
_shelx_estimated_absorpt_t_min   0.614
_shelx_estimated_absorpt_t_max   0.792
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.775
_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
 At 1.5 times of:
  All C(H,H,H) groups
        2. Restrained distances
 N4A-C22A \\sim N4-C22 \\sim N4A-C44A \\sim N4-C44 \\sim N4A-C23A \\sim N4-C23
        \\sim N5-C24 \\sim N5A-C24A
 \\sim N5A-C26A \\sim N5-C26 \\sim N6-C29 \\sim N6-C29A \\sim N6-C28 \\sim
        N6-C28A \\sim N6-C27 \\sim N6-C27A
 with sigma of 0.002
 C33-C32 \\sim C33A-C32A \\sim C32A-C31A \\sim C31A-C30A \\sim C32-C31 \\sim
        C43A-C30A \\sim C31-C30 ~
 C43-C30 \\sim C43-C42 \\sim C43A-C42A \\sim C42A-C33A \\sim C42-C33 \\sim
        C35A-C33A \\sim C34-C33 ~
 C35-C34 \\sim C40A-C35A \\sim C40A-C37A \\sim C36-C35 \\sim C40-C35 \\sim
        C41A-C36A \\sim C41-C40 ~
 C42-C41 \\sim C42A-C41A \\sim C40A-C36A \\sim C40-C39 \\sim C39A-C36A \\sim
        C39A-C34A \\sim C39-C38 ~
 C37-C36 \\sim C38A-C37A \\sim C38A-C34A \\sim C38-C37
 with sigma of 0.002
 N4A-C44A \\sim N4-C44 \\sim N4-C23 \\sim N4A-C22A \\sim N4-C22
 with sigma of 0.002
 C24A-C23A \\sim C24-C23 \\sim C27-C26 \\sim C27A-C26A
 with sigma of 0.002
 N1-C3 \\sim N1-C3A \\sim N1-C1 \\sim N1-C2 \\sim N2-C4A \\sim N2-C4 \\sim
        N2-C5 \\sim N2-C6
 with sigma of 0.002
        3. Rigid bond restraints
 C30A, C31A, C43A, C42A, C33A, C32A, C35A, C40A, C36A, C41A, C39A, C38A, C34A,
 C37A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, N6, C28, C27, C26, N5, C24, C25, C23, N4, C44, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6, C29A, C28A, C27A, C26A, N5A, C24A, C25A, C23A, N4A, C22A, C44A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C30, C43, C42, C33, C32, C34, C35, C40, C41, C39, C38, C37, C36
 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(C17A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C16)
        \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq,
        Uanis(C17) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C20A)
        \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
        Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C28A)
        \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
        Uanis(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C31A)
        \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq,
        Uanis(C33) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
        \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C41A) \\sim Ueq,
        Uanis(C40) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34)
        \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C36) \\sim Ueq,
        Uanis(C38A) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C38)
        \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and
        sigma for terminal atoms of 0.02
        Uanis(C35A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
        Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
        0.01 and sigma for terminal atoms of 0.02
        Uanis(C44) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C22)
        \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and
        sigma for terminal atoms of 0.02
        Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        Uanis(N5) \\sim Ueq, Uanis(N5A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        Uanis(C4A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C3)
        \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        5. Others
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(N4A)=Sof(N5A)=1-FVAR(1)
 Sof(N4)=Sof(N5)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(C16A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(H20A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C17A)=Sof(H17A)=1-FVAR(2)
 Sof(C16)=Sof(C21)=Sof(H21)=Sof(C20)=Sof(H20)=Sof(C19)=Sof(H19)=Sof(C18)=
 Sof(H18)=Sof(C17)=Sof(H17)=FVAR(2)
 Sof(C43A)=Sof(H43A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(C36A)=Sof(C39A)=Sof(H39A)=Sof(C34A)=Sof(H34A)=Sof(C38A)=
 Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=
 Sof(C33A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C31)=Sof(H31)=Sof(C40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=Sof(C37)=
 Sof(H37)=Sof(C36)=Sof(H36)=Sof(C35)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(C34)=
 Sof(H34)=Sof(C33)=Sof(C32)=Sof(H32)=Sof(C43)=Sof(H43)=Sof(C30)=Sof(H30)=FVAR(3)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(4)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(4)
        6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C4(H4A,H4B), C3(H3A,H3B), C26(H26A,H26B), C23(H23A,
 H23B), C24(H24A,H24B), C27(H27A,H27B), C27A(H27C,H27D), C24A(H24C,H24D),
 C26A(H26C,H26D), C23A(H23C,H23D), C3A(H3AA,H3AB), C4A(H4AA,H4AB)
        6.b Me refined with riding coordinates:
 C1(H1C,H1B,H1A), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C29A(H29D,H29E,H29F),
 C28A(H28D,H28E,H28F), C25A(H25D,H25E,H25F), C44A(H44D,H44E,H44F), C22A(H22D,
 H22E,H22F)
        6.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C11(H11), C15(H15), C39(H39), C38(H38), C37(H37), C36(H36),
 C41(H41), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17), C34(H34), C14(H14),
  C12(H12), C32(H32), C13(H13), C43(H43), C30(H30), C21A(H21A), C20A(H20A),
 C18A(H18A), C19A(H19A), C17A(H17A), C43A(H43A), C30A(H30A), C31A(H31A),
 C32A(H32A), C39A(H39A), C34A(H34A), C38A(H38A), C37A(H37A), C41A(H41A),
 C35A(H35A)
        6.d Fitted hexagon refined as free rotating group:
 C40(C39,C38,C37,C36,C35), C16(C21,C20,C19,C18,C17), C16A(C21A,C20A,C18A,C19A,
 C17A), C36A(C39A,C34A,C38A,C37A,C40A)
        6.e Idealised Me refined as rotating group:
 C8(H8B,H8C,H8A), C5(H5C,H5B,H5A), C9(H9A,H9B,H9C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              21065