Synthesis of a rhodium(III) dinitrogen complex using a calix[4]arene-based diphosphine ligand.
Emerson-King, Jack; Pan, Sudip; Gyton, Matthew R.; Tonner-Zech, Ralf; Chaplin, Adrian B.; Chemical communications (Cambridge, England) 59 (2023) 2150–2152; doi:10.1039/d2cc06837k

data_7131274
_publ_section_title
;
 Synthesis of a rhodium(III) dinitrogen complex using a
 calix[4]arene-based diphosphine ligand.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2150
_journal_page_last               2152
_journal_paper_doi               10.1039/d2cc06837k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C78 H80 O5 P2 Rh, Al C16 F36 O4, 1.5(C6 H14)'
_chemical_formula_sum            'C103 H101 Al F36 O9 P2 Rh'
_chemical_formula_weight         2358.66
_chemical_melting_point          ?
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-08 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                68.8958(17)
_cell_angle_beta                 81.7243(14)
_cell_angle_gamma                69.6826(19)
_cell_formula_units_Z            2
_cell_length_a                   15.5193(3)
_cell_length_b                   18.9980(4)
_cell_length_c                   20.2822(3)
_cell_measurement_reflns_used    68161
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.1640
_cell_measurement_theta_min      3.3640
_cell_volume                     5230.51(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6093
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -91.00 -32.00   1.00   22.50    --  -24.05 141.00 -68.00   59
  2  \w     -1.00 101.00   1.00   22.50    --   25.30  37.00 -90.00  102
  3  \w    -20.00  67.00   1.00   22.50    --   25.30 -99.00-180.00   87
  4  \w     -1.00 101.00   1.00   22.50    --   25.30  37.00   0.00  102
  5  \w     34.00 114.00   1.00   22.50    --   25.30-178.00 150.00   80
  6  \w     -8.00 104.00   1.00   22.50    --   25.30  77.00 -90.00  112
  7  \w     34.00 114.00   1.00   22.50    --   25.30-178.00  90.00   80
  8  \w     -8.00 104.00   1.00   22.50    --   25.30  77.00 120.00  112
  9  \w   -114.00 -57.00   1.00   22.50    --  -24.05-178.00 -30.00   57
 10  \w   -114.00 -57.00   1.00   22.50    --  -24.05-178.00-180.00   57
 11  \w     -4.00  71.00   1.00   22.50    --   25.30  57.00  30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0007924000
_diffrn_orient_matrix_UB_12      0.0355553000
_diffrn_orient_matrix_UB_13      0.0045036000
_diffrn_orient_matrix_UB_21      0.0013999000
_diffrn_orient_matrix_UB_22      -0.0191429000
_diffrn_orient_matrix_UB_23      0.0371793000
_diffrn_orient_matrix_UB_31      0.0487214000
_diffrn_orient_matrix_UB_32      -0.0123945000
_diffrn_orient_matrix_UB_33      -0.0018061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            160824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.575
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         3.228
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
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    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2406
_exptl_crystal_recrystallization_method
'Crystals grown from CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1842
_refine_ls_number_reflns         29303
_refine_ls_number_restraints     2896
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0625P)^2^+5.0305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25056
_reflns_number_total             29303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06837k3.cif
_cod_data_source_block           1-OH2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7131274--7131275.cif.
;
_cod_database_code               7131274
_shelx_shelxl_version_number     2014/7
_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, All O(H,H) groups
2. Restrained distances
 C101-C102 \\sim C102-C103 \\sim C103-C104 \\sim C104-C105 \\sim C105-C106
\\sim C201-C202 \\sim C202-
 C203 \\sim C203-C204 \\sim C204-C205 \\sim C205-C206 \\sim C107-C108 \\sim
C108-C109 \\sim C109-
 C109_$1 \\sim C207-C208 \\sim C208-C209 \\sim C209-C209_$1
 with sigma of 0.01
 C107-C109 \\sim C108-C109_$1 \\sim C207-C209 \\sim C208-C209_$1 \\sim
C101-C103 \\sim C102-C104 ~
 C103-C105 \\sim C104-C106 \\sim C201-C203 \\sim C202-C204 \\sim C203-C205
\\sim C204-C206
 with sigma of 0.01
 C78-C77 \\sim C78A-C77A \\sim C79-C78 \\sim C79A-C78A \\sim C99-C98 \\sim
C99A-C98A \\sim C98-C97 ~
 C98A-C97A
 with sigma of 0.01
 O96-C97A \\sim O96-C97 \\sim O76-C77A \\sim O76-C77
 with sigma of 0.01
 C418-F28 \\sim C418-F29 \\sim C418-F30 \\sim C518-F28A \\sim C518-F29A \\sim
C518-F30A
 with sigma of 0.01
 F28-F29 \\sim F29-F30 \\sim F30-F28 \\sim F28A-F29A \\sim F29A-F30A \\sim
F30A-F28A
 with sigma of 0.01
 C417-F28 \\sim C417-F29 \\sim C417-F30 \\sim C417-F28A \\sim C417-F29A \\sim
C417-F30A
 with sigma of 0.01
 C419-F31 \\sim C419-F32 \\sim C419-F33 \\sim C519-F31A \\sim C519-F32A \\sim
C519-F33A
 with sigma of 0.01
 F31-F32 \\sim F32-F33 \\sim F33-F31 \\sim F31A-F32A \\sim F32A-F33A \\sim
F33A-F31A
 with sigma of 0.01
 C417-F31 \\sim C417-F32 \\sim C417-F33 \\sim C417-F31A \\sim C417-F32A \\sim
C417-F33A
 with sigma of 0.01
 C420-F34 \\sim C420-F35 \\sim C420-F36 \\sim C520-F34A \\sim C520-F35A \\sim
C520-F36A
 with sigma of 0.01
 F34-F35 \\sim F35-F36 \\sim F36-F34 \\sim F34A-F35A \\sim F35A-F36A \\sim
F36A-F34A
 with sigma of 0.01
 C417-F34 \\sim C417-F35 \\sim C417-F36 \\sim C417-F34A \\sim C417-F35A \\sim
C417-F36A
 with sigma of 0.01
 C417-C418 \\sim C417-C518 \\sim C417-C419 \\sim C417-C519 \\sim C417-C420
\\sim C417-C520
 with sigma of 0.01
 C418-C419 \\sim C419-C420 \\sim C420-C418 \\sim C518-C519 \\sim C519-C520
\\sim C520-C518
 with sigma of 0.01
 O416-C418 \\sim O416-C419 \\sim O416-C420 \\sim O416-C518 \\sim O416-C519
\\sim O416-C520
 with sigma of 0.01
 C413-F19 \\sim C413-F20 \\sim C413-F21 \\sim C513-F19A \\sim C513-F20A \\sim
C513-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C412-F19 \\sim C412-F20 \\sim C412-F21 \\sim C412-F19A \\sim C412-F20A \\sim
C412-F21A
 with sigma of 0.01
 C414-F22 \\sim C414-F23 \\sim C414-F24 \\sim C514-F22A \\sim C514-F23A \\sim
C514-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C412-F22 \\sim C412-F23 \\sim C412-F24 \\sim C412-F22A \\sim C412-F23A \\sim
C412-F24A
 with sigma of 0.01
 C415-F25 \\sim C415-F26 \\sim C415-F27 \\sim C515-F25A \\sim C515-F26A \\sim
C515-F27A
 with sigma of 0.01
 F25-F26 \\sim F26-F27 \\sim F27-F25 \\sim F25A-F26A \\sim F26A-F27A \\sim
F27A-F25A
 with sigma of 0.01
 C412-F25 \\sim C412-F26 \\sim C412-F27 \\sim C412-F25A \\sim C412-F26A \\sim
C412-F27A
 with sigma of 0.01
 C412-C413 \\sim C412-C513 \\sim C412-C414 \\sim C412-C514 \\sim C412-C415
\\sim C412-C515
 with sigma of 0.01
 C413-C414 \\sim C414-C415 \\sim C415-C413 \\sim C513-C514 \\sim C514-C515
\\sim C515-C513
 with sigma of 0.01
 O411-C413 \\sim O411-C414 \\sim O411-C415 \\sim O411-C513 \\sim O411-C514
\\sim O411-C515
 with sigma of 0.01
 C408-F10 \\sim C408-F11 \\sim C408-F12 \\sim C508-F10A \\sim C508-F11A \\sim
C508-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C407-F10 \\sim C407-F11 \\sim C407-F12 \\sim C407-F10A \\sim C407-F11A \\sim
C407-F12A
 with sigma of 0.01
 C409-F13 \\sim C409-F14 \\sim C409-F15 \\sim C509-F13A \\sim C509-F14A \\sim
C509-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C407-F13 \\sim C407-F14 \\sim C407-F15 \\sim C407-F13A \\sim C407-F14A \\sim
C407-F15A
 with sigma of 0.01
 C410-F16 \\sim C410-F17 \\sim C410-F18 \\sim C510-F16A \\sim C510-F17A \\sim
C510-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C407-F16 \\sim C407-F17 \\sim C407-F18 \\sim C407-F16A \\sim C407-F17A \\sim
C407-F18A
 with sigma of 0.01
 C407-C408 \\sim C407-C508 \\sim C407-C409 \\sim C407-C509 \\sim C407-C410
\\sim C407-C510
 with sigma of 0.01
 C408-C409 \\sim C409-C410 \\sim C410-C408 \\sim C508-C509 \\sim C509-C510
\\sim C510-C508
 with sigma of 0.01
 O406-C408 \\sim O406-C409 \\sim O406-C410 \\sim O406-C508 \\sim O406-C509
\\sim O406-C510
 with sigma of 0.01
3. Restrained planarity
 C101, C102, C103, C104, C105, C106
 with sigma of 0.01
 C201, C202, C203, C204, C205, C206
 with sigma of 0.01
 C107, C107_$1, C108, C108_$1, C109, C109_$1
 with sigma of 0.01
 C207, C207_$1, C208, C208_$1, C209, C209_$1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C201 \\sim
C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C107 \\sim C108 \\sim
C109 \\sim C207 \\sim C208 \\sim C209 \\sim C77 \\sim C79 \\sim C78 \\sim C77A
\\sim C78A \\sim C79A \\sim C97 \\sim C98 \\sim C99 \\sim C97A \\sim C98A \\sim
C99A \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8
\\sim F9 \\sim F10 \\sim F10A \\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim
F13 \\sim F13A \\sim F14 \\sim F14A \\sim F15 \\sim F15A \\sim F16 \\sim F16A
\\sim F17 \\sim F17A \\sim F18 \\sim F18A \\sim F19 \\sim F19A \\sim F20 \\sim
F20A \\sim F21 \\sim F21A \\sim F22 \\sim F22A \\sim F23 \\sim F23A \\sim F24
\\sim F24A \\sim F25 \\sim F25A \\sim F26 \\sim F26A \\sim F27 \\sim F27A \\sim
F28 \\sim F28A \\sim F29 \\sim F29A \\sim F30 \\sim F30A \\sim F31 \\sim F31A
\\sim F32 \\sim F32A \\sim F33 \\sim F33A \\sim F34 \\sim F34A \\sim F35 \\sim
F35A \\sim F36 \\sim F36A \\sim C417 \\sim C418 \\sim C419 \\sim C420 \\sim
C518 \\sim C519 \\sim C520 \\sim C412 \\sim C413 \\sim C414 \\sim C415 \\sim
C513 \\sim C514 \\sim C515 \\sim C407 \\sim C408 \\sim C409 \\sim C410 \\sim
C508 \\sim C509 \\sim C510: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq, Uanis(C203) \\sim Ueq,
Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq, Uanis(C206) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77A) \\sim Ueq,
Uanis(C78A) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C97A) \\sim Ueq, Uanis(C98A) \\sim Ueq,
Uanis(C99A) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3)
\\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq,
Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim
Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F11A) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F13A)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F15) \\sim Ueq,
Uanis(F15A) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F18A) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq,
Uanis(F22A) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24)
\\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F25A) \\sim Ueq,
Uanis(F26) \\sim Ueq, Uanis(F26A) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F27A)
\\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F28A) \\sim Ueq, Uanis(F29) \\sim Ueq,
Uanis(F29A) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F30A) \\sim Ueq, Uanis(F31)
\\sim Ueq, Uanis(F31A) \\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F32A) \\sim Ueq,
Uanis(F33) \\sim Ueq, Uanis(F33A) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F34A)
\\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(F35A) \\sim Ueq, Uanis(F36) \\sim Ueq,
Uanis(F36A) \\sim Ueq, Uanis(C417) \\sim Ueq, Uanis(C418) \\sim Ueq,
Uanis(C419) \\sim Ueq, Uanis(C420) \\sim Ueq, Uanis(C518) \\sim Ueq,
Uanis(C519) \\sim Ueq, Uanis(C520) \\sim Ueq, Uanis(C412) \\sim Ueq,
Uanis(C413) \\sim Ueq, Uanis(C414) \\sim Ueq, Uanis(C415) \\sim Ueq,
Uanis(C513) \\sim Ueq, Uanis(C514) \\sim Ueq, Uanis(C515) \\sim Ueq,
Uanis(C407) \\sim Ueq, Uanis(C408) \\sim Ueq, Uanis(C409) \\sim Ueq,
Uanis(C410) \\sim Ueq, Uanis(C508) \\sim Ueq, Uanis(C509) \\sim Ueq,
Uanis(C510) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
Uanis(F31A) = Uanis(F31)
5. Others
 Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98C)=Sof(H98D)=Sof(C99A)=
 Sof(H99D)=Sof(H99E)=Sof(H99F)=1-FVAR(1)
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=
 Sof(H99B)=Sof(H99C)=FVAR(1)
 Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=Sof(C79A)=
 Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(2)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=
 Sof(H79B)=Sof(H79C)=FVAR(2)
 Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=
 Sof(F35A)=Sof(F36A)=Sof(C518)=Sof(C519)=Sof(C520)=1-FVAR(3)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=
 Sof(F36)=Sof(C418)=Sof(C419)=Sof(C420)=FVAR(3)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=
 Sof(F26A)=Sof(F27A)=Sof(C513)=Sof(C514)=Sof(C515)=1-FVAR(4)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=
 Sof(F27)=Sof(C413)=Sof(C414)=Sof(C415)=FVAR(4)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=
 Sof(F17A)=Sof(F18A)=Sof(C508)=Sof(C509)=Sof(C510)=1-FVAR(5)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(C408)=Sof(C409)=Sof(C410)=FVAR(5)
 Sof(C207)=Sof(H8AA)=Sof(H9AA)=Sof(H0BA)=Sof(C208)=Sof(H1BA)=Sof(H2BA)=
 Sof(C209)=Sof(H3BA)=Sof(H4BA)=1-FVAR(6)
 Sof(C107)=Sof(HN)=Sof(HO)=Sof(HP)=Sof(C108)=Sof(HQ)=Sof(HR)=Sof(C109)=Sof(HS)=
 Sof(HT)=FVAR(6)
 Sof(C201)=Sof(H)=Sof(HA)=Sof(HB)=Sof(C202)=Sof(HC)=Sof(HD)=Sof(C203)=Sof(HE)=
 Sof(HF)=Sof(C204)=Sof(HG)=Sof(HH)=Sof(C205)=Sof(HI)=Sof(HJ)=Sof(C206)=Sof(HK)=
 Sof(HL)=Sof(HM)=1-FVAR(7)
 Sof(C101)=Sof(HU)=Sof(HV)=Sof(HW)=Sof(C102)=Sof(HX)=Sof(HY)=Sof(C103)=Sof(HZ)=
 Sof(H0AA)=Sof(C104)=Sof(H1AA)=Sof(H2AA)=Sof(C105)=Sof(H3AA)=Sof(H4AA)=
 Sof(C106)=Sof(H5AA)=Sof(H6AA)=Sof(H7AA)=FVAR(7)
6.a Rotating group:
 O1(H2A,H2B)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C53(H53A,H53B), C67(H67A,H67B), C68(H68A,H68B), C77(H77A,
 H77B), C77A(H77C,H77D), C78(H78A,H78B), C78A(H78C,H78D), C87(H87A,H87B),
 C88(H88A,H88B), C97(H97A,H97B), C97A(H97C,H97D), C98(H98A,H98B), C98A(H98C,
 H98D), C607(H60A,H60B), C708(H70A,H70B), C809(H80A,H80B), C906(H90A,H90B),
 C202(HC,HD), C203(HE,HF), C204(HG,HH), C205(HI,HJ), C108(HQ,HR), C109(HS,HT),
 C102(HX,HY), C103(HZ,H0AA), C104(H1AA,H2AA), C105(H3AA,H4AA), C208(H1BA,H2BA),
 C209(H3BA,H4BA)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C61(H61), C65(H65), C70(H70),
  C71(H71), C75(H75), C81(H81), C85(H85), C90(H90), C91(H91), C95(H95)
6.d Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C79(H79A,H79B,H79C), C79A(H79D,H79E,H79F), C89(H89A,H89B,
 H89C), C99(H99A,H99B,H99C), C99A(H99D,H99E,H99F), C201(H,HA,HB), C206(HK,HL,
 HM), C107(HN,HO,HP), C101(HU,HV,HW), C106(H5AA,H6AA,H7AA), C207(H8AA,H9AA,H0BA)
;
_shelx_res_checksum              3627
_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 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.640