Reduction of hexaazatrinaphthylenes by divalent lanthanocenes leads to ligand-based multiconfigurational properties.
Temple, Siobhan R.; Tang, Jinkui; Tizzard, Graham J.; Mansikkamäki, Akseli; Layfield, Richard A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12460–12464; doi:10.1039/d4dt01835d

data_7716636
_publ_section_title
;
 Reduction of hexaazatrinaphthylenes by divalent lanthanocenes leads to
 ligand-based multiconfigurational properties.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12460
_journal_page_last               12464
_journal_paper_doi               10.1039/d4dt01835d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C90 H114 N6 Yb3, 2(C6 H6)'
_chemical_formula_sum            'C102 H126 N6 Yb3'
_chemical_formula_weight         1955.20
_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
_audit_creation_date             2024-05-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-01 deposited with the CCDC.	2024-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                89.4800(10)
_cell_angle_beta                 82.3410(10)
_cell_angle_gamma                60.0590(10)
_cell_formula_units_Z            4
_cell_length_a                   17.08530(10)
_cell_length_b                   17.11290(10)
_cell_length_c                   34.9475(3)
_cell_measurement_reflns_used    145952
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5670
_cell_measurement_theta_min      2.9680
_cell_volume                     8755.59(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.94a 64-bit (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_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    -15.00  46.00   0.50    0.75    --   54.07 -39.00  55.00  122
  2  \w     50.00 123.00   0.50    0.75    --   54.07  39.00-150.00  146
  3  \w    -42.00  12.00   0.50    0.75    --  -57.44  39.00-150.00  108
  4  \w   -126.00 -53.00   0.50    0.75    --  -57.44 -39.00  55.00  146
  5  \w   -148.00 -75.00   0.50    3.00    --  -78.86 -39.00  55.00  146
  6  \w    -42.00 -10.00   0.50    3.00    --  -78.86  39.00-150.00   64
  7  \w     79.00 152.00   0.50    3.00    --   82.96  39.00-150.00  146
  8  \w     14.00  46.00   0.50    3.00    --   82.96 -39.00  55.00   64
  9  \w      9.00  39.00   0.50    0.75    --   32.00  92.00 174.32   60
 10  \w     13.00  39.00   0.50    0.75    --   36.00  92.00 -73.81   52
 11  \w     14.00  42.00   0.50    0.75    --   36.00  90.00 106.60   56
 12  \w     50.00 123.00   0.50    0.75    --   53.80  39.00-150.00  146
 13  \w     23.00  97.00   0.50    0.75    --   53.80-125.00  60.00  148
 14  \w    -24.00  10.00   0.50    0.75    --  -57.44  19.00 -30.00   68
 15  \w    -40.00  -9.00   0.50    3.00    --  -78.86  37.00-180.00   62
 16  \w   -137.00 -85.00   0.50    3.00    --  -78.86 -99.00-180.00  104
 17  \w    -40.00  -9.00   0.50    3.00    --  -78.86  37.00  30.00   62
 18  \w    -40.00  -9.00   0.50    3.00    --  -78.86  37.00  60.00   62
 19  \w    -40.00  -9.00   0.50    3.00    --  -78.86  37.00 -60.00   62
 20  \w     79.00 153.00   0.50    3.00    --   82.96  37.00 150.00  148
 21  \w     23.00 112.00   0.50    3.00    --   82.96-125.00  90.00  178
 22  \w     25.00 105.00   0.50    3.00    --   82.96 -99.00-150.00  160
 23  \w     23.00  97.00   0.50    3.00    --   82.96 -77.00  60.00  148
 24  \w     25.00 105.00   0.50    3.00    --   82.96 -99.00 150.00  160
 25  \w     25.00 105.00   0.50    3.00    --   82.96 -99.00-120.00  160
 26  \w     25.00 105.00   0.50    3.00    --   82.96 -99.00 120.00  160
 27  \w     13.00  44.00   0.50    3.00    --   82.96 -37.00 -30.00   62
 28  \w     23.00 112.00   0.50    3.00    --   82.96-125.00 -30.00  178
 29  \w     25.00 105.00   0.50    3.00    --   82.96 -99.00  90.00  160
 30  \w     23.00 112.00   0.50    3.00    --   82.96-125.00-180.00  178
 31  \w     23.00  97.00   0.50    3.00    --   82.96 -77.00 -60.00  148
 32  \w     23.00 112.00   0.50    3.00    --   82.96-125.00  60.00  178
 33  \w     23.00 112.00   0.50    3.00    --   82.96-125.00   0.00  178
 34  \w     25.00 105.00   0.50    3.00    --   82.96 -99.00 -30.00  160
 35  \w     25.00 105.00   0.50    3.00    --   82.96 -99.00-180.00  160
 36  \w     17.00  68.00   0.50    3.00    --   82.96 -57.00-120.00  102
 37  \w     23.00 112.00   0.50    3.00    --   82.96-125.00 120.00  178
 38  \w   -152.00 -79.00   0.50    3.00    --  -88.00 -67.00 174.77  146
 39  \w   -148.00 -75.00   0.50    3.00    --  -88.00 -76.00 114.17  146
 40  \w   -149.00 -77.00   0.50    3.00    --  -88.00 -73.00 -15.44  144
 41  \w   -150.00 -78.00   0.50    3.00    --  -88.00 -71.00 133.54  144
 42  \w   -158.00 -81.00   0.50    3.00    --  -88.00 -31.00-148.60  154
 43  \w   -149.00 -75.00   0.50    3.00    --  -88.00 -75.00  29.48  148
 44  \w   -148.00 -75.00   0.50    3.00    --  -88.00 -76.00-152.72  146
 45  \w   -150.00 -78.00   0.50    3.00    --  -88.00 -71.00 -76.08  144
 46  \w   -148.00 -78.00   0.50    3.00    --  -88.00 -82.00 116.98  140
 47  \w   -152.00 -79.00   0.50    3.00    --  -88.00 -66.00 -43.93  146
 48  \w   -149.00 -76.00   0.50    3.00    --  -88.00 -74.00  46.04  146
 49  \w   -149.00 -76.00   0.50    3.00    --  -88.00 -74.00  85.77  146
 50  \w    -87.00 -26.00   0.50    3.00    --  -88.00  71.00  11.00  122
 51  \w     32.00 106.00   0.50    3.00    --   92.00 -77.00 145.07  148
 52  \w     32.00 106.00   0.50    3.00    --   92.00 -77.00-126.85  148
 53  \w     16.00  42.00   0.50    0.75    --   36.00  86.00 -16.59   52
 54  \w     16.00  42.00   0.50    0.75    --   36.00  88.00-121.21   52
 55  \w     16.00  42.00   0.50    0.75    --   36.00  88.00  22.01   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            265383
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.647
_diffrn_reflns_theta_min         2.557
_exptl_absorpt_coefficient_mu    6.089
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
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_colour_primary    red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       plate
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.499
_refine_diff_density_min         -2.362
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2358
_refine_ls_number_reflns         33773
_refine_ls_number_restraints     3690
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+84.0214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32152
_reflns_number_total             33773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01835d2.cif
_cod_data_source_block           2yb_2c6h6
_cod_depositor_comments
'Adding full bibliography for 7716633--7716636.cif.'
_cod_original_cell_volume        8755.59(13)
_cod_database_code               7716636
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.581
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.97914(19)
 0.02086(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C135-C145 \\sim C136-C146
 with sigma of 0.02
 C134-C143 \\sim C133-C144
 with sigma of 0.02
 Yb5-C145 \\sim Yb5-C146
 with sigma of 0.04
 C134-C145 \\sim C133-C146
 with sigma of 0.04
 Yb5-C143 \\sim Yb5-C144
 with sigma of 0.04
 C137-C145 \\sim C138-C146
 with sigma of 0.04
 C132-C143 \\sim C131-C144
 with sigma of 0.04
 C135-C143 \\sim C136-C144
 with sigma of 0.04
 C31-C35 \\sim C40-C39
 with sigma of 0.02
 C31-C32 \\sim C40-C36
 with sigma of 0.02
 C31-C45 \\sim C40-C50
 with sigma of 0.02
 C35-C34 \\sim C39-C38
 with sigma of 0.02
 C35-C44 \\sim C39-C49
 with sigma of 0.02
 C32-C33 \\sim C36-C37
 with sigma of 0.02
 C32-C46 \\sim C36-C41
 with sigma of 0.02
 C34-C33 \\sim C38-C37
 with sigma of 0.02
 C34-C43 \\sim C38-C48
 with sigma of 0.02
 C33-C42 \\sim C37-C47
 with sigma of 0.02
 Yb2-C31 \\sim Yb2-C40
 with sigma of 0.04
 Yb2-C35 \\sim Yb2-C39
 with sigma of 0.04
 Yb2-C32 \\sim Yb2-C36
 with sigma of 0.04
 Yb2-C34 \\sim Yb2-C38
 with sigma of 0.04
 Yb2-C33 \\sim Yb2-C37
 with sigma of 0.04
 Yb2-C45 \\sim Yb2-C50
 with sigma of 0.04
 Yb2-C44 \\sim Yb2-C49
 with sigma of 0.04
 Yb2-C46 \\sim Yb2-C41
 with sigma of 0.04
 Yb2-C43 \\sim Yb2-C48
 with sigma of 0.04
 Yb2-C42 \\sim Yb2-C47
 with sigma of 0.04
 C31-C34 \\sim C40-C38
 with sigma of 0.04
 C31-C33 \\sim C40-C37
 with sigma of 0.04
 C31-C44 \\sim C40-C49
 with sigma of 0.04
 C31-C46 \\sim C40-C41
 with sigma of 0.04
 C35-C32 \\sim C39-C36
 with sigma of 0.04
 C35-C33 \\sim C39-C37
 with sigma of 0.04
 C35-C45 \\sim C39-C50
 with sigma of 0.04
 C35-C43 \\sim C39-C48
 with sigma of 0.04
 C32-C34 \\sim C36-C38
 with sigma of 0.04
 C32-C45 \\sim C36-C50
 with sigma of 0.04
 C32-C42 \\sim C36-C47
 with sigma of 0.04
 C34-C44 \\sim C38-C49
 with sigma of 0.04
 C34-C42 \\sim C38-C47
 with sigma of 0.04
 C33-C46 \\sim C37-C41
 with sigma of 0.04
 C33-C43 \\sim C37-C48
 with sigma of 0.04
 C129-C151 \\sim C160-C152
 with sigma of 0.02
 C129-C154 \\sim C160-C153
 with sigma of 0.02
 C129-C162 \\sim C160-C161
 with sigma of 0.02
 C151-C169 \\sim C152-C170
 with sigma of 0.02
 C151-C158 \\sim C152-C157
 with sigma of 0.02
 C154-C156 \\sim C153-C155
 with sigma of 0.02
 C154-C164 \\sim C153-C163
 with sigma of 0.02
 C158-C156 \\sim C157-C155
 with sigma of 0.02
 C158-C168 \\sim C157-C167
 with sigma of 0.02
 C156-C166 \\sim C155-C165
 with sigma of 0.02
 Yb6-C129 \\sim Yb6-C160
 with sigma of 0.04
 Yb6-C151 \\sim Yb6-C152
 with sigma of 0.04
 Yb6-C154 \\sim Yb6-C153
 with sigma of 0.04
 Yb6-C169 \\sim Yb6-C170
 with sigma of 0.04
 Yb6-C158 \\sim Yb6-C157
 with sigma of 0.04
 Yb6-C156 \\sim Yb6-C155
 with sigma of 0.04
 Yb6-C162 \\sim Yb6-C161
 with sigma of 0.04
 Yb6-C164 \\sim Yb6-C163
 with sigma of 0.04
 Yb6-C168 \\sim Yb6-C167
 with sigma of 0.04
 Yb6-C166 \\sim Yb6-C165
 with sigma of 0.04
 C129-C169 \\sim C160-C170
 with sigma of 0.04
 C129-C158 \\sim C160-C157
 with sigma of 0.04
 C129-C156 \\sim C160-C155
 with sigma of 0.04
 C129-C164 \\sim C160-C163
 with sigma of 0.04
 C151-C154 \\sim C152-C153
 with sigma of 0.04
 C151-C156 \\sim C152-C155
 with sigma of 0.04
 C151-C162 \\sim C152-C161
 with sigma of 0.04
 C151-C168 \\sim C152-C167
 with sigma of 0.04
 C154-C158 \\sim C153-C157
 with sigma of 0.04
 C154-C162 \\sim C153-C161
 with sigma of 0.04
 C154-C166 \\sim C153-C165
 with sigma of 0.04
 C169-C158 \\sim C170-C157
 with sigma of 0.04
 C158-C166 \\sim C157-C165
 with sigma of 0.04
 C156-C164 \\sim C155-C163
 with sigma of 0.04
 C156-C168 \\sim C155-C167
 with sigma of 0.04
 C139-C132 \\sim C140-C131
 with sigma of 0.02
 C139-C137 \\sim C140-C138
 with sigma of 0.02
 C139-C149 \\sim C140-C150
 with sigma of 0.02
 C132-C134 \\sim C131-C133
 with sigma of 0.02
 C132-C141 \\sim C131-C142
 with sigma of 0.02
 C135-C134 \\sim C136-C133
 with sigma of 0.02
 C135-C137 \\sim C136-C138
 with sigma of 0.02
 C137-C148 \\sim C138-C147
 with sigma of 0.02
 Yb5-C139 \\sim Yb5-C140
 with sigma of 0.04
 Yb5-C132 \\sim Yb5-C131
 with sigma of 0.04
 Yb5-C135 \\sim Yb5-C136
 with sigma of 0.04
 Yb5-C134 \\sim Yb5-C133
 with sigma of 0.04
 Yb5-C137 \\sim Yb5-C138
 with sigma of 0.04
 Yb5-C149 \\sim Yb5-C150
 with sigma of 0.04
 Yb5-C148 \\sim Yb5-C147
 with sigma of 0.04
 Yb5-C141 \\sim Yb5-C142
 with sigma of 0.04
 C139-C135 \\sim C140-C136
 with sigma of 0.04
 C139-C134 \\sim C140-C133
 with sigma of 0.04
 C139-C148 \\sim C140-C147
 with sigma of 0.04
 C139-C141 \\sim C140-C142
 with sigma of 0.04
 C132-C135 \\sim C131-C136
 with sigma of 0.04
 C132-C137 \\sim C131-C138
 with sigma of 0.04
 C132-C149 \\sim C131-C150
 with sigma of 0.04
 C135-C148 \\sim C136-C147
 with sigma of 0.04
 C134-C137 \\sim C133-C138
 with sigma of 0.04
 C134-C141 \\sim C133-C142
 with sigma of 0.04
 C137-C149 \\sim C138-C150
 with sigma of 0.04
4. Rigid body (RIGU) restrains
 C139, C132, C135, C134, C137, C149, C148, C141, C143, C145, C150, C140, C131,
 C142, C133, C144, C136, C146, C138, C147
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73, Yb1, N1, N2, C14, C13, C1, C15, C5, C2, C4, C12, C3, C11, C72, C86, C94,
 C19, C18, C6, C20, C10, C7, C9, C17, C8, C16, C71, C85, C87, C74, C95, C93, N6,
  C76, C88, C90, N3, C75, C98, C96, Yb3, N5, C89, C91, Yb2, N4, C97, C99, C61,
 C55, C65, C62, C53, C63, C54, C51, C52, C64, C77, C92, C24, C25, C31, C22, C23,
  C35, C21, C32, C34, C33, C40, C39, C36, C37, C38, C78, C100, C66, C60, C67,
 C70, C58, C69, C59, C56, C57, C68, C79, C29, C30, C45, C27, C28, C44, C26, C46,
  C43, C42, C50, C49, C41, C47, C48, C80, C81, C82, C83, C84, C187, Yb4, N7, N8,
  C113, C114, C104, C105, C101, C115, C112, C111, C103, C102, C183, C204, C195,
 C182, C118, C119, C109, C110, C106, C120, C117, C116, C108, C107, C184, C203,
 C205, C196, C197, C181, N12, C185, C206, C208, N9, C198, C200, C186, Yb5, N11,
 C207, C209, Yb6, C199, C202, N10, C132, C134, C131, C122, C124, C133, C123,
 C135, C140, C121, C188, C210, C160, C154, C153, C157, C173, C174, C175, C152,
 C171, C155, C201, C139, C141, C143, C142, C127, C125, C159, C144, C136, C128,
 C137, C145, C150, C138, C126, C190, C161, C156, C164, C129, C163, C167, C172,
 C179, C178, C177, C170, C176, C165, C189, C149, C130, C146, C148, C147, C191,
 C158, C166, C151, C162, C180, C192, C194, C168, C169, C193
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C35, C32, C34, C33, C45, C44, C46, C43, C42, C50, C49, C40, C39, C36,
 C41, C37, C47, C38, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C129, C151, C154, C169, C158, C156, C162, C164, C168, C166, C163, C153, C160,
 C161, C152, C170, C157, C167, C155, C165
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C40)=Sof(C39)=Sof(C36)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C37)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C38)=Sof(C48)=Sof(H48A)=Sof(H48B)=
 Sof(H48C)=1-FVAR(1)
 Sof(C31)=Sof(C35)=Sof(C32)=Sof(C34)=Sof(C33)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=FVAR(1)
 Sof(C163)=Sof(H16P)=Sof(H16Q)=Sof(H16R)=Sof(C153)=Sof(C160)=Sof(C161)=
 Sof(H16S)=Sof(H16T)=Sof(H16U)=Sof(C152)=Sof(C170)=Sof(H17M)=Sof(H17N)=
 Sof(H17O)=Sof(C157)=Sof(C167)=Sof(H16V)=Sof(H16W)=Sof(H16X)=Sof(C155)=
 Sof(C165)=Sof(H16Y)=Sof(HB)=Sof(HC)=1-FVAR(2)
 Sof(C129)=Sof(C151)=Sof(C154)=Sof(C169)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C158)=Sof(C156)=Sof(C162)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C164)=
 Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C168)=Sof(H16J)=Sof(H16K)=Sof(H16L)=
 Sof(C166)=Sof(H16M)=Sof(H16N)=Sof(H16O)=FVAR(2)
 Sof(C150)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C140)=Sof(C131)=Sof(C142)=
 Sof(H14P)=Sof(H14Q)=Sof(H14R)=Sof(C133)=Sof(C144)=Sof(H14S)=Sof(H14T)=
 Sof(H14U)=Sof(C136)=Sof(C146)=Sof(H14V)=Sof(H14W)=Sof(H14X)=Sof(C138)=
 Sof(C147)=Sof(H14Y)=Sof(HD)=Sof(HE)=1-FVAR(3)
 Sof(C139)=Sof(C132)=Sof(C135)=Sof(C134)=Sof(C137)=Sof(C149)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C148)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C141)=
 Sof(H14G)=Sof(H14H)=Sof(H14I)=Sof(C143)=Sof(H14J)=Sof(H14K)=Sof(H14L)=
 Sof(C145)=Sof(H14M)=Sof(H14N)=Sof(H14O)=FVAR(3)
6.a Me refined with riding coordinates:
 C143(H14J,H14K,H14L), C145(H14M,H14N,H14O)
6.b Aromatic/amide H refined with riding coordinates:
 C190(H190), C79(H79), C96(H96), C80(H80), C95(H95), C189(H189), C88(H88),
 C197(H197), C198(H198), C205(H205), C206(H206), C87(H87), C213(H213),
 C226(H226), C212(H212), C225(H225), C233(H233), C211(H211), C216(H216),
 C234(H234), C217(H217), C219(H219), C215(H215), C214(H214), C224(H224),
 C220(H220), C232(H232), C223(H223), C227(H227), C231(H231), C218(H218),
 C229(H229), C230(H230), C228(H228), C222(H222), C221(H221)
6.c Idealised Me refined as rotating group:
 C10(H10M,H10N,H10O), C29(H29A,H29B,H29C), C16(H16Z,H,HA), C119(H11A,H11B,
 H11C), C126(H12A,H12B,H12C), C20(H20J,H20K,H20L), C19(H19G,H19H,H19I),
 C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C6(H6A,H6B,H6C), C194(H19A,H19B,
 H19C), C118(H11D,H11E,H11F), C178(H17A,H17B,H17C), C201(H20A,H20B,H20C),
 C210(H21A,H21B,H21C), C59(H59A,H59B,H59C), C66(H66A,H66B,H66C), C120(H12D,H12E,
 H12F), C159(H15A,H15B,H15C), C84(H84A,H84B,H84C), C179(H17D,H17E,H17F),
 C209(H20D,H20E,H20F), C9(H9A,H9B,H9C), C58(H58A,H58B,H58C), C18(H18D,H18E,
 H18F), C127(H12G,H12H,H12I), C106(H10A,H10B,H10C), C177(H17G,H17H,H17I),
 C91(H91A,H91B,H91C), C99(H99A,H99B,H99C), C17(H17P,H17Q,H17R), C193(H19D,H19E,
 H19F), C70(H70A,H70B,H70C), C128(H12J,H12K,H12L), C117(H11G,H11H,H11I),
 C110(H11J,H11K,H11L), C108(H10D,H10E,H10F), C100(H10P,H10Q,H10R), C67(H67A,
 H67B,H67C), C60(H60A,H60B,H60C), C130(H13A,H13B,H13C), C83(H83A,H83B,H83C),
 C56(H56A,H56B,H56C), C7(H7A,H7B,H7C), C109(H10G,H10H,H10I), C69(H69A,H69B,
 H69C), C180(H18A,H18B,H18C), C26(H26A,H26B,H26C), C68(H68A,H68B,H68C),
 C169(H16A,H16B,H16C), C176(H17J,H17K,H17L), C116(H11M,H11N,H11O), C8(H8A,H8B,
 H8C), C202(H20G,H20H,H20I), C27(H27A,H27B,H27C), C57(H57A,H57B,H57C),
 C107(H10J,H10K,H10L), C162(H16D,H16E,H16F), C92(H92A,H92B,H92C), C149(H14A,
 H14B,H14C), C148(H14D,H14E,H14F), C141(H14G,H14H,H14I), C45(H45A,H45B,H45C),
 C164(H16G,H16H,H16I), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C43(H43A,H43B,
 H43C), C168(H16J,H16K,H16L), C166(H16M,H16N,H16O), C42(H42A,H42B,H42C),
 C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C41(H41A,H41B,H41C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C163(H16P,H16Q,H16R), C161(H16S,H16T,H16U),
 C170(H17M,H17N,H17O), C167(H16V,H16W,H16X), C165(H16Y,HB,HC), C150(H15D,H15E,
 H15F), C142(H14P,H14Q,H14R), C144(H14S,H14T,H14U), C146(H14V,H14W,H14X),
 C147(H14Y,HD,HE)
;
_shelx_res_checksum              78063
_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
- Detector area scaling
;