A d<sup>10</sup> Ag(i) amine-borane σ-complex and comparison with a d<sup>8</sup> Rh(i) analogue: structures on the η<sup>1</sup> to η<sup>2</sup>:η<sup>2</sup> continuum.
Johnson, Alice; Martínez-Martínez, Antonio J; Macgregor, Stuart A.; Weller, Andrew S.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9776–9781; doi:10.1039/c9dt00971j

data_7049792
_publ_section_title
;
 A d<sup>10</sup> Ag(i) amine-borane \s-complex and comparison with a
 d<sup>8</sup> Rh(i) analogue: structures on the \h<sup>1</sup> to
 \h<sup>2</sup>:\h<sup>2</sup> continuum.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9776
_journal_page_last               9781
_journal_paper_doi               10.1039/c9dt00971j
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety
'2(C66 H86 Ag2 N6), 4(C32 H12 B F24), 0.5(C6 H14)'
_chemical_formula_sum            'C263 H227 Ag4 B4 F96 N12'
_chemical_formula_weight         5854.27
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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_creation_date             2019-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-04 deposited with the CCDC.    2019-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                88.484(2)
_cell_angle_beta                 87.353(2)
_cell_angle_gamma                80.481(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0498(3)
_cell_length_b                   19.1965(4)
_cell_length_c                   29.6386(7)
_cell_measurement_reflns_used    18038
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      75.9490
_cell_measurement_theta_min      4.0580
_cell_volume                     6753.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_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    -84.00 -35.00   1.00    5.00    --    0.00 178.00  30.00   49
  2  \w    -87.00 -55.00   1.00    5.00    --    0.00-178.00-150.00   32
  3  \w     18.00  88.00   1.00    5.00    --    0.00  57.00 -60.00   70
  4  \w    -41.00  12.00   1.00    5.00    --    0.00  57.00 -60.00   53
  5  \w    -55.00  13.00   1.00   17.50    --  -59.95  45.00 -90.00   68
  6  \w     25.00 118.00   1.00   17.50    --   59.95-125.00  30.00   93
  7  \w    105.00 148.00   1.00   17.50    --   59.95 125.00 -90.00   43
  8  \w    113.00 151.00   1.00   17.50    --   59.95 125.00-150.00   38
  9  \w     94.00 141.00   1.00   17.50    --   59.95 125.00  60.00   47
 10  \w     99.00 151.00   1.00   17.50    --   59.95 125.00 -60.00   52
 11  \w    -32.00 150.00   1.00   17.50    --   59.95  15.00 150.00  182
 12  \w     48.00  79.00   1.00   17.50    --   59.95-125.00 -60.00   31
 13  \w    111.00 142.00   1.00   17.50    --   59.95 125.00 150.00   31
 14  \w     68.00 112.00   1.00   20.00    --  119.91-111.00 -60.00   44
 15  \w     27.00  93.00   1.00   20.00    --  119.91 -25.00 -60.00   66
 16  \w     46.00 176.00   1.00   20.00    --  119.91  25.00 -30.00  130
 17  \w     68.00  94.00   1.00   20.00    --  119.91 -97.00 118.00   26
 18  \w     84.00 173.00   1.00   20.00    --  119.91  37.00-120.00   89
 19  \w     36.00 101.00   1.00   20.00    --  119.91 -50.00  90.00   65
 20  \w     71.00 110.00   1.00   20.00    --  119.91-111.00-150.00   39
 21  \w     31.00  60.00   1.00   20.00    --  119.91 -97.00 118.00   29
 22  \w     40.00  67.00   1.00   20.00    --  119.91-111.00-150.00   27
 23  \w     29.00  91.00   1.00   20.00    --  119.91 -25.00  60.00   62
 24  \w     27.00  72.00   1.00   20.00    --  119.91 -25.00   0.00   45
 25  \w    139.00 168.00   1.00   20.00    --  119.91 111.00 120.00   29
 26  \w     33.00 104.00   1.00   20.00    --  119.91 -50.00-120.00   71
 27  \w     94.00 155.00   1.00   20.00    --  119.91 -91.00 -90.00   61
 28  \w    105.00 177.00   1.00   20.00    --  119.91 111.00 -30.00   72
 29  \w     32.00  84.00   1.00   20.00    --  119.91-111.00 -90.00   52
 30  \w     66.00 112.00   1.00   20.00    --  119.91-111.00 120.00   46
 31  \w     49.00 111.00   1.00   20.00    --  119.91-111.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0154532000
_diffrn_orient_matrix_UB_12      0.0217156000
_diffrn_orient_matrix_UB_13      0.0486902000
_diffrn_orient_matrix_UB_21      -0.0890766000
_diffrn_orient_matrix_UB_22      0.0665802000
_diffrn_orient_matrix_UB_23      -0.0063560000
_diffrn_orient_matrix_UB_31      -0.0930688000
_diffrn_orient_matrix_UB_32      -0.0414665000
_diffrn_orient_matrix_UB_33      0.0172446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            49227
_diffrn_reflns_point_group_measured_fraction_full 0.568
_diffrn_reflns_point_group_measured_fraction_max 0.554
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.197
_diffrn_reflns_theta_min         2.334
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       plate
_exptl_crystal_F_000             2961
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.012(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3860
_refine_ls_number_reflns         31300
_refine_ls_number_restraints     2670
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0710P)^2^+1.7210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.137
_reflns_Friedel_fraction_full    0.138
_reflns_Friedel_fraction_max     0.133
_reflns_number_gt                27967
_reflns_number_total             31300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00971j2.cif
_cod_data_source_block           142amm18
_cod_depositor_comments
'Adding full bibliography for 7049789--7049794.cif.'
_cod_database_code               7049792
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C54 H45 N4 Ag1 B1 F24'
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.583
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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
 C263-C262 = C264-C263 = C264-C265 = C266-C265 = C266-C267
 1.51 with sigma of 0.01
 C65-C66
 2.5 with sigma of 0.01
 C65-C66 = C65A-C66A
 2.5 with sigma of 0.01
 C99-C97 \\sim C99A-C97 \\sim C98A-C97 \\sim C98-C97
 with sigma of 0.02
 C98-C99 \\sim C98A-C99A
 with sigma of 0.01
 C20A-C19 \\sim C20-C19 \\sim C21-C19 \\sim C21A-C19
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C53-C52 \\sim C53A-C52 \\sim C54A-C52 \\sim C54-C52
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C59-C55 \\sim C59-C55
 with sigma of 0.02
 F31-F32 \\sim F31-F33 \\sim F32-F33 \\sim F31A-F32A \\sim F31A-F33A \\sim
F32A-F33A
 with sigma of 0.04
 C179-F31 \\sim C179-F32 \\sim C179-F33 \\sim C179-F31A \\sim C179-F32A \\sim
C179-F33A
 with sigma of 0.02
 F25-F26 \\sim F25-F27 \\sim F26-F27 \\sim F25A-F26A \\sim F25A-F27A \\sim
F26A-F27A
 with sigma of 0.04
 C171-F25 \\sim C171-F26 \\sim C171-F27 \\sim C171-F25A \\sim C171-F26A \\sim
C171-F27A
 with sigma of 0.02
 F37-F38 \\sim F37-F39 \\sim F38-F39 \\sim F37A-F38A \\sim F37A-F39A \\sim
F38A-F39A
 with sigma of 0.04
 C187-F37 \\sim C187-F38 \\sim C187-F39 \\sim C187-F37A \\sim C187-F38A \\sim
C187-F39A
 with sigma of 0.02
 F53-F54 \\sim F53-F52 \\sim F53A-F54A \\sim F53A-F52A \\sim F54A-F52A \\sim
F54-F52
 with sigma of 0.04
 C236-F53 \\sim C236-F53A \\sim C236-F54A \\sim C236-F54 \\sim C236-F52 \\sim
C236-F52A
 with sigma of 0.02
 F55-F56 \\sim F55-F57 \\sim F56-F57 \\sim F55A-F56A \\sim F55A-F57A \\sim
F56A-F57A
 with sigma of 0.04
 C252-F55 \\sim C252-F56 \\sim C252-F57 \\sim C252-F55A \\sim C252-F56A \\sim
C252-F57A
 with sigma of 0.02
 F70-F71 \\sim F70-F72 \\sim F71-F72 \\sim F70A-F71A \\sim F70A-F72A \\sim
F71A-F72A
 with sigma of 0.04
 C260-F70 \\sim C260-F71 \\sim C260-F72 \\sim C260-F70A \\sim C260-F71A \\sim
C260-F72A
 with sigma of 0.02
 F14-F15 \\sim F14A-F15A \\sim F13A-F15A \\sim F13-F15
 with sigma of 0.04
 C155-F14 \\sim C155-F14A \\sim C155-F13A \\sim C155-F13 \\sim C155-F15 \\sim
C155-F15A
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.04
 C139-F1 \\sim C139-F2 \\sim C139-F3 \\sim C139-F1A \\sim C139-F2A \\sim
C139-F3A
 with sigma of 0.02
 F88-F89 \\sim F88-F90 \\sim F89-F90 \\sim F88A-F90A \\sim F88A-F89A \\sim
F90A-F89A
 with sigma of 0.04
 C220-F88 \\sim C220-F89 \\sim C220-F90 \\sim C220-F88A \\sim C220-F90A \\sim
C220-F89A
 with sigma of 0.02
 F85-F86 \\sim F85-F87 \\sim F86-F87 \\sim F85A-F86A \\sim F85A-F87A \\sim
F86A-F87A
 with sigma of 0.04
 C221-F85 \\sim C221-F86 \\sim C221-F87 \\sim C221-F85A \\sim C221-F86A \\sim
C221-F87A
 with sigma of 0.02
 C64-C65 \\sim C64-C66
 with sigma of 0.02
 C66-C64 \\sim C66A-C64 \\sim C65A-C64 \\sim C65-C64
 with sigma of 0.02
 C62-C61 \\sim C62A-C61 \\sim C63-C61 \\sim C63A-C61
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
3. Restrained planarity
 C55, C56, C57, C58, C59, C60
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C262 \\sim C263 \\sim C264 \\sim C265 \\sim C266 \\sim C267: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C97 \\sim C98 \\sim C99 \\sim C98A \\sim C99A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C19 \\sim C20 \\sim C21 \\sim C20A \\sim C21A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C52 \\sim C53 \\sim C54 \\sim C53A \\sim C54A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C179 \\sim F31 \\sim F32 \\sim F33 \\sim F31A \\sim F32A \\sim F33A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C171 \\sim F25 \\sim F26 \\sim F27 \\sim F25A \\sim F26A \\sim F27A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C187 \\sim F37 \\sim F38 \\sim F39 \\sim F37A \\sim F38A \\sim F39A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C236 \\sim F52 \\sim F53 \\sim F54 \\sim F52A \\sim F53A \\sim F54A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C252 \\sim F55 \\sim F56 \\sim F57 \\sim F55A \\sim F56A \\sim F57A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C260 \\sim F70 \\sim F71 \\sim F72 \\sim F70A \\sim F71A \\sim F72A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C155 \\sim F13 \\sim F14 \\sim F15 \\sim F13A \\sim F14A \\sim F15A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C139 \\sim F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C220 \\sim F88 \\sim F89 \\sim F90 \\sim F88A \\sim F89A \\sim F90A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C221 \\sim F85 \\sim F86 \\sim F87 \\sim F85A \\sim F86A \\sim F87A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C64 \\sim C65 \\sim C66: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C64 \\sim C65 \\sim C66 \\sim C65A \\sim C66A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C61 \\sim C62 \\sim C63 \\sim C62A \\sim C63A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C262) \\sim Ueq, Uanis(C265) \\sim Ueq, Uanis(C264) \\sim Ueq,
Uanis(C266) \\sim Ueq, Uanis(C263) \\sim Ueq, Uanis(C267) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C262, C263, C264, C265, C266, C267
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, C98, C99, C98A, C99A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C20, C21, C20A, C21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C53, C54, C53A, C54A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C179, F31, F32, F33, F31A, F32A, F33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C171, F25, F26, F27, F25A, F26A, F27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F28, F29, F30, F34, F35, F36, F40, F41, F42, F43, F44, F45, F46, F47, F48,
 C165, C166, C167, C168, C169, C170, C171, C172, C173, C174, C175, C176, C177,
 C178, C179, C180, C181, C182, C183, C184, C185, C186, C187, C188, C189, C190,
 C191, C192, C193, C194, C195, C196, B2, F25, F26, F27, F31, F32, F33, F37, F38,
  F39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C187, F37, F38, F39, F37A, F38A, F39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C236, F52, F53, F54, F52A, F53A, F54A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C252, F55, F56, F57, F55A, F56A, F57A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C260, F70, F71, F72, F70A, F71A, F72A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C155, F13, F14, F15, F13A, F14A, F15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F16, F4, F5, F6, F7, F8, F9, F10, F11, F12, F17, F18, F19, F20, F21, F22, F23,
  F24, C133, C134, C135, C136, C137, C138, C139, C140, C141, C142, C143, C144,
 C145, C146, C147, C148, C149, C150, C151, C152, C153, C154, C155, C156, C157,
 C158, C159, C160, C161, C162, C163, C164, B1, F1, F2, F3, F13, F14, F15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C139, F1, F2, F3, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C220, F88, F89, F90, F88A, F89A, F90A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C221, F85, F86, F87, F85A, F86A, F87A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C64, C65, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C64, C65, C66, C65A, C66A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C61, C62, C63, C62A, C63A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=FVAR(1)
 Sof(H61A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63A)=Sof(H63D)=
 Sof(H63E)=Sof(H63F)=1-FVAR(2)
 Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(H63C)=FVAR(2)
 Sof(H52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=1-FVAR(3)
 Sof(H52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=FVAR(3)
 Sof(H97A)=Sof(C98A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=Sof(C99A)=Sof(H99D)=
 Sof(H99E)=Sof(H99F)=1-FVAR(4)
 Sof(H97)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C99)=Sof(H99A)=Sof(H99B)=
 Sof(H99C)=FVAR(4)
 Sof(H64A)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=Sof(H66D)=
 Sof(H66E)=Sof(H66F)=1-FVAR(5)
 Sof(H64)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=
 Sof(H66C)=FVAR(5)
 Sof(F31A)=Sof(F32A)=Sof(F33A)=1-FVAR(6)
 Sof(F31)=Sof(F32)=Sof(F33)=FVAR(6)
 Sof(F25A)=Sof(F26A)=Sof(F27A)=1-FVAR(7)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(7)
 Sof(F37A)=Sof(F38A)=Sof(F39A)=1-FVAR(8)
 Sof(F37)=Sof(F38)=Sof(F39)=FVAR(8)
 Sof(F52A)=Sof(F53A)=Sof(F54A)=1-FVAR(9)
 Sof(F52)=Sof(F53)=Sof(F54)=FVAR(9)
 Sof(F55A)=Sof(F56A)=Sof(F57A)=1-FVAR(10)
 Sof(F55)=Sof(F56)=Sof(F57)=FVAR(10)
 Sof(F70A)=Sof(F71A)=Sof(F72A)=1-FVAR(11)
 Sof(F70)=Sof(F71)=Sof(F72)=FVAR(11)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(12)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(12)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(13)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(13)
 Sof(F88A)=Sof(F89A)=Sof(F90A)=1-FVAR(14)
 Sof(F88)=Sof(F89)=Sof(F90)=FVAR(14)
 Sof(F85A)=Sof(F86A)=Sof(F87A)=1-FVAR(15)
 Sof(F85)=Sof(F86)=Sof(F87)=FVAR(15)
 Fixed Sof: C262(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C263(0.5) H26D(0.5)
 H26E(0.5) C264(0.5) H26F(0.5) H26G(0.5) C265(0.5) H26H(0.5) H26I(0.5)
 C266(0.5) H26J(0.5) H26K(0.5) C267(0.5) H26L(0.5) H26M(0.5) H26N(0.5)
7.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C19(H19A), C28(H28), C31(H31), C49(H49), C52(H52),
 C52(H52A), C61(H61), C61(H61A), C64(H64), C64(H64A), C82(H82), C85(H85),
 C94(H94), C97(H97), C97(H97A), C115(H115), C118(H118), C127(H127), C130(H130)
7.b Secondary CH2 refined with riding coordinates:
 C263(H26D,H26E), C264(H26F,H26G), C265(H26H,H26I), C266(H26J,H26K)
7.c Me refined with riding coordinates:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C62A(H62D,H62E,
 H62F), C63A(H63D,H63E,H63F), C66A(H66D,H66E,H66F)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C24(H24), C25(H25),
 C26(H26), C35(H35), C36(H36), C37(H37), C45(H45), C46(H46), C47(H47), C57(H57),
  C58(H58), C59(H59), C68(H68), C69(H69), C70(H70), C78(H78), C79(H79),
 C80(H80), C90(H90), C91(H91), C92(H92), C101(H101), C102(H102), C103(H103),
 C111(H111), C112(H112), C113(H113), C123(H123), C124(H124), C125(H125),
 C134(H134), C136(H136), C138(H138), C142(H142), C144(H144), C146(H146),
 C150(H150), C152(H152), C154(H154), C158(H158), C160(H160), C162(H162),
 C166(H166), C168(H168), C170(H170), C174(H174), C176(H176), C178(H178),
 C182(H182), C184(H184), C186(H186), C190(H190), C192(H192), C194(H194),
 C198(H198), C200(H200), C202(H202), C207(H207), C209(H209), C211(H211),
 C215(H215), C217(H217), C219(H219), C223(H223), C225(H225), C227(H227),
 C231(H231), C233(H233), C235(H235), C239(H239), C241(H241), C243(H243),
 C247(H247), C249(H249), C251(H251), C255(H255), C257(H257), C259(H259)
7.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C65(H65A,H65B,H65C), C20A(H20D,H20E,H20F), C21A(H21D,H21E,
 H21F), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F), C65A(H65D,H65E,H65F),
 C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C95(H95A,H95B,H95C), C96(H96A,
 H96B,H96C), C106(H10A,H10B,H10C), C108(H10D,H10E,H10F), C116(H11A,H11B,H11C),
 C117(H11D,H11E,H11F), C119(H11G,H11H,H11I), C120(H12A,H12B,H12C), C128(H12D,
 H12E,H12F), C129(H12G,H12H,H12I), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F),
 C262(H26A,H26B,H26C), C267(H26L,H26M,H26N), C98(H98A,H98B,H98C), C99(H99A,H99B,
 H99C), C98A(H98D,H98E,H98F), C99A(H99D,H99E,H99F)
;
_shelx_res_checksum              76568
_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 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.757