A convenient method for the generation of {Rh(PNP)}<sup>+</sup> and {Rh(PONOP)}<sup>+</sup> fragments: reversible formation of vinylidene derivatives.
Gyton, Matthew R.; Hood, Thomas M.; Chaplin, Adrian B.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2877–2880; doi:10.1039/c8dt05049j

data_7048907
_publ_section_title
;
 A convenient method for the generation of {Rh(PNP)}<sup>+</sup> and
 {Rh(PONOP)}<sup>+</sup> fragments: reversible formation of vinylidene
 derivatives.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2877
_journal_page_last               2880
_journal_paper_doi               10.1039/c8dt05049j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C29 H53 N P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C61 H65 B F24 N P2 Rh'
_chemical_formula_weight         1443.80
_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'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-20 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                66.4962(17)
_cell_angle_beta                 85.2087(14)
_cell_angle_gamma                87.3998(14)
_cell_formula_units_Z            4
_cell_length_a                   13.0434(2)
_cell_length_b                   22.7664(4)
_cell_length_c                   23.6858(4)
_cell_measurement_reflns_used    46300
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6040
_cell_measurement_theta_min      3.4910
_cell_volume                     6426.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -99.00   9.00   1.00   12.50    --  -23.16 -77.00 -30.00  108
  2  \w     -8.00 100.00   1.00   12.50    --   24.25  77.00 -90.00  108
  3  \w    -20.00  65.00   1.00   12.50    --   24.25 -99.00  30.00   85
  4  \w    -20.00  65.00   1.00   12.50    --   24.25 -99.00 150.00   85
  5  \w     -4.00  97.00   1.00   12.50    --   24.25  57.00-180.00  101
  6  \w    -56.00  65.00   1.00   12.50    --   24.25 -19.00   0.00  121
  7  \w    -47.00  51.00   1.00   12.50    --  -23.16  37.00 -90.00   98
  8  \w   -110.00 -55.00   1.00   12.50    --  -23.16 178.00-180.00   55
  9  \w    -20.00  13.00   1.00   12.50    --   24.25 -99.00-150.00   33
 10  \w      0.00  99.00   1.00   12.50    --   24.25  37.00  90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'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      -0.0051081000
_diffrn_orient_matrix_UB_12      -0.0337822000
_diffrn_orient_matrix_UB_13      0.0129614000
_diffrn_orient_matrix_UB_21      -0.0372889000
_diffrn_orient_matrix_UB_22      0.0026736000
_diffrn_orient_matrix_UB_23      -0.0210761000
_diffrn_orient_matrix_UB_31      0.0395211000
_diffrn_orient_matrix_UB_32      -0.0024628000
_diffrn_orient_matrix_UB_33      -0.0214396000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            131074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.158
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_recrystallization_method
'Crystals grown from CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.372
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1992
_refine_ls_number_reflns         28326
_refine_ls_number_restraints     1966
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+9.5459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23191
_reflns_number_total             28326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05049j3.cif
_cod_data_source_block           0310abc17s
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048901--7048908.cif.
;
_cod_database_code               7048907
_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
2. Restrained distances
 C7-C6 \\sim C8A-C6A \\sim C9-C6 \\sim C9A-C6A \\sim C8-C6 \\sim C7A-C6A \\sim
C17-C16 \\sim C18A-C16A ~
 C19-C16 \\sim C19A-C16A \\sim C18-C16 \\sim C17A-C16A
 with sigma of 0.015
 C7-C8 \\sim C8-C9 \\sim C9-C7 \\sim C7A-C8A \\sim C8A-C9A \\sim C9A-C7A \\sim
C17-C18 \\sim C18-C19 \\sim C19-
 C17 \\sim C17A-C18A \\sim C18A-C19A \\sim C19A-C17A
 with sigma of 0.015
 C7-C5 \\sim C8A-C5A \\sim C9-C5 \\sim C9A-C5A \\sim C8-C5 \\sim C7A-C5A \\sim
C17-C15 \\sim C18A-C15A ~
 C19-C15 \\sim C19A-C15A \\sim C18-C15 \\sim C17A-C15A
 with sigma of 0.015
 Rh1-C4 \\sim Rh1-C4A \\sim Rh11-C14 \\sim Rh11-C14A
 with sigma of 0.005
 C4-C5 \\sim C4A-C5A \\sim C14-C15 \\sim C14A-C15A
 with sigma of 0.005
 C208-F104 \\sim C208-F105 \\sim C208-F106 \\sim C208-F204 \\sim C208-F205
\\sim C208-F206
 with sigma of 0.01
 F104-F105 \\sim F105-F106 \\sim F106-F104 \\sim F204-F205 \\sim F205-F206
\\sim F206-F204
 with sigma of 0.01
 C205-F104 \\sim C205-F105 \\sim C205-F106 \\sim C205-F204 \\sim C205-F205
\\sim C205-F206
 with sigma of 0.01
 C215-F107 \\sim C215-F108 \\sim C215-F109 \\sim C215-F207 \\sim C215-F208
\\sim C215-F209
 with sigma of 0.01
 F107-F108 \\sim F108-F109 \\sim F109-F107 \\sim F207-F208 \\sim F208-F209
\\sim F209-F207
 with sigma of 0.01
 C211-F107 \\sim C211-F108 \\sim C211-F109 \\sim C211-F207 \\sim C211-F208
\\sim C211-F209
 with sigma of 0.01
 C223-F113 \\sim C223-F114 \\sim C223-F115 \\sim C223-F213 \\sim C223-F214
\\sim C223-F215
 with sigma of 0.01
 F113-F114 \\sim F114-F115 \\sim F115-F113 \\sim F213-F214 \\sim F214-F215
\\sim F215-F213
 with sigma of 0.01
 C219-F113 \\sim C219-F114 \\sim C219-F115 \\sim C219-F213 \\sim C219-F214
\\sim C219-F215
 with sigma of 0.01
 C407-F301 \\sim C407-F302 \\sim C407-F303 \\sim C407-F401 \\sim C407-F402
\\sim C407-F403
 with sigma of 0.01
 F301-F302 \\sim F302-F303 \\sim F303-F301 \\sim F401-F402 \\sim F402-F403
\\sim F403-F401
 with sigma of 0.01
 C403-F301 \\sim C403-F302 \\sim C403-F303 \\sim C403-F401 \\sim C403-F402
\\sim C403-F403
 with sigma of 0.01
 C408-F304 \\sim C408-F305 \\sim C408-F306 \\sim C408-F404 \\sim C408-F405
\\sim C408-F406
 with sigma of 0.01
 F304-F305 \\sim F305-F306 \\sim F306-F304 \\sim F404-F405 \\sim F405-F406
\\sim F406-F404
 with sigma of 0.01
 C405-F304 \\sim C405-F305 \\sim C405-F306 \\sim C405-F404 \\sim C405-F405
\\sim C405-F406
 with sigma of 0.01
 C415-F307 \\sim C415-F308 \\sim C415-F309 \\sim C415-F407 \\sim C415-F408
\\sim C415-F409
 with sigma of 0.01
 F307-F308 \\sim F308-F309 \\sim F309-F307 \\sim F407-F408 \\sim F408-F409
\\sim F409-F407
 with sigma of 0.01
 C411-F307 \\sim C411-F308 \\sim C411-F309 \\sim C411-F407 \\sim C411-F408
\\sim C411-F409
 with sigma of 0.01
 C416-F310 \\sim C416-F311 \\sim C416-F312 \\sim C416-F410 \\sim C416-F411
\\sim C416-F412
 with sigma of 0.01
 F310-F311 \\sim F311-F312 \\sim F312-F310 \\sim F410-F411 \\sim F411-F412
\\sim F412-F410
 with sigma of 0.01
 C413-F310 \\sim C413-F311 \\sim C413-F312 \\sim C413-F410 \\sim C413-F411
\\sim C413-F412
 with sigma of 0.01
 C431-F319 \\sim C431-F320 \\sim C431-F321 \\sim C431-F419 \\sim C431-F420
\\sim C431-F421
 with sigma of 0.01
 F319-F320 \\sim F320-F321 \\sim F321-F319 \\sim F419-F420 \\sim F420-F421
\\sim F421-F419
 with sigma of 0.01
 C427-F319 \\sim C427-F320 \\sim C427-F321 \\sim C427-F419 \\sim C427-F420
\\sim C427-F421
 with sigma of 0.01
 C207-F101 \\sim C207-F102 \\sim C207-F103 \\sim C307-F201 \\sim C307-F202
\\sim C307-F203
 with sigma of 0.01
 F101-F102 \\sim F102-F103 \\sim F103-F101 \\sim F201-F202 \\sim F202-F203
\\sim F203-F201
 with sigma of 0.01
 C203-F101 \\sim C203-F102 \\sim C203-F103 \\sim C203-F201 \\sim C203-F202
\\sim C203-F203
 with sigma of 0.01
 C203-C207 \\sim C203-C307
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C9 \\sim C5 \\sim C7 \\sim C8 \\sim C4A \\sim C5A \\sim C6A
\\sim C8A \\sim C9A \\sim C7A \\sim C14 \\sim C15 \\sim C16 \\sim C18 \\sim C19
\\sim C17 \\sim C15A \\sim C14A \\sim C16A \\sim C18A \\sim C17A \\sim C19A
\\sim C207 \\sim C307 \\sim F101 \\sim F102 \\sim F103 \\sim F104 \\sim F105
\\sim F106 \\sim F107 \\sim F108 \\sim F109 \\sim F110 \\sim F111 \\sim F112
\\sim F113 \\sim F114 \\sim F115 \\sim F116 \\sim F117 \\sim F118 \\sim F119
\\sim F120 \\sim F121 \\sim F122 \\sim F123 \\sim F124 \\sim F201 \\sim F202
\\sim F203 \\sim F204 \\sim F205 \\sim F206 \\sim F207 \\sim F208 \\sim F209
\\sim F213 \\sim F214 \\sim F215 \\sim F301 \\sim F302 \\sim F303 \\sim F304
\\sim F305 \\sim F306 \\sim F307 \\sim F308 \\sim F309 \\sim F310 \\sim F311
\\sim F312 \\sim F313 \\sim F314 \\sim F315 \\sim F316 \\sim F317 \\sim F318
\\sim F319 \\sim F320 \\sim F321 \\sim F322 \\sim F323 \\sim F324 \\sim F401
\\sim F402 \\sim F403 \\sim F404 \\sim F405 \\sim F406 \\sim F407 \\sim F408
\\sim F409 \\sim F410 \\sim F411 \\sim F412 \\sim F419 \\sim F420 \\sim F421:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq,
Uanis(C7A) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C19A) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C307) \\sim Ueq, Uanis(F101) \\sim Ueq,
Uanis(F102) \\sim Ueq, Uanis(F103) \\sim Ueq, Uanis(F104) \\sim Ueq,
Uanis(F105) \\sim Ueq, Uanis(F106) \\sim Ueq, Uanis(F107) \\sim Ueq,
Uanis(F108) \\sim Ueq, Uanis(F109) \\sim Ueq, Uanis(F110) \\sim Ueq,
Uanis(F111) \\sim Ueq, Uanis(F112) \\sim Ueq, Uanis(F113) \\sim Ueq,
Uanis(F114) \\sim Ueq, Uanis(F115) \\sim Ueq, Uanis(F116) \\sim Ueq,
Uanis(F117) \\sim Ueq, Uanis(F118) \\sim Ueq, Uanis(F119) \\sim Ueq,
Uanis(F120) \\sim Ueq, Uanis(F121) \\sim Ueq, Uanis(F122) \\sim Ueq,
Uanis(F123) \\sim Ueq, Uanis(F124) \\sim Ueq, Uanis(F201) \\sim Ueq,
Uanis(F202) \\sim Ueq, Uanis(F203) \\sim Ueq, Uanis(F204) \\sim Ueq,
Uanis(F205) \\sim Ueq, Uanis(F206) \\sim Ueq, Uanis(F207) \\sim Ueq,
Uanis(F208) \\sim Ueq, Uanis(F209) \\sim Ueq, Uanis(F213) \\sim Ueq,
Uanis(F214) \\sim Ueq, Uanis(F215) \\sim Ueq, Uanis(F301) \\sim Ueq,
Uanis(F302) \\sim Ueq, Uanis(F303) \\sim Ueq, Uanis(F304) \\sim Ueq,
Uanis(F305) \\sim Ueq, Uanis(F306) \\sim Ueq, Uanis(F307) \\sim Ueq,
Uanis(F308) \\sim Ueq, Uanis(F309) \\sim Ueq, Uanis(F310) \\sim Ueq,
Uanis(F311) \\sim Ueq, Uanis(F312) \\sim Ueq, Uanis(F313) \\sim Ueq,
Uanis(F314) \\sim Ueq, Uanis(F315) \\sim Ueq, Uanis(F316) \\sim Ueq,
Uanis(F317) \\sim Ueq, Uanis(F318) \\sim Ueq, Uanis(F319) \\sim Ueq,
Uanis(F320) \\sim Ueq, Uanis(F321) \\sim Ueq, Uanis(F322) \\sim Ueq,
Uanis(F323) \\sim Ueq, Uanis(F324) \\sim Ueq, Uanis(F401) \\sim Ueq,
Uanis(F402) \\sim Ueq, Uanis(F403) \\sim Ueq, Uanis(F404) \\sim Ueq,
Uanis(F405) \\sim Ueq, Uanis(F406) \\sim Ueq, Uanis(F407) \\sim Ueq,
Uanis(F408) \\sim Ueq, Uanis(F409) \\sim Ueq, Uanis(F410) \\sim Ueq,
Uanis(F411) \\sim Ueq, Uanis(F412) \\sim Ueq, Uanis(F419) \\sim Ueq,
Uanis(F420) \\sim Ueq, Uanis(F421) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C6A) = Uanis(C6)
Uanis(C8A) = Uanis(C9)
Uanis(C16A) = Uanis(C16)
Uanis(C19A) = Uanis(C18)
Uanis(C19) = Uanis(C18A)
Uanis(C207) = Uanis(C307)
4. Others
 Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 1-FVAR(1)
 Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
 Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 FVAR(2)
 Sof(F213)=Sof(F214)=Sof(F215)=1-FVAR(3)
 Sof(F113)=Sof(F114)=Sof(F115)=FVAR(3)
 Sof(F201)=Sof(F202)=Sof(F203)=Sof(C307)=1-FVAR(4)
 Sof(F101)=Sof(F102)=Sof(F103)=Sof(C207)=FVAR(4)
 Sof(F207)=Sof(F208)=Sof(F209)=1-FVAR(5)
 Sof(F107)=Sof(F108)=Sof(F109)=FVAR(5)
 Sof(F204)=Sof(F205)=Sof(F206)=1-FVAR(6)
 Sof(F104)=Sof(F105)=Sof(F106)=FVAR(6)
 Sof(F401)=Sof(F402)=Sof(F403)=1-FVAR(7)
 Sof(F301)=Sof(F302)=Sof(F303)=FVAR(7)
 Sof(F404)=Sof(F405)=Sof(F406)=1-FVAR(8)
 Sof(F304)=Sof(F305)=Sof(F306)=FVAR(8)
 Sof(F419)=Sof(F420)=Sof(F421)=1-FVAR(9)
 Sof(F319)=Sof(F320)=Sof(F321)=FVAR(9)
 Sof(F407)=Sof(F408)=Sof(F409)=1-FVAR(10)
 Sof(F307)=Sof(F308)=Sof(F309)=FVAR(10)
 Sof(F410)=Sof(F411)=Sof(F412)=1-FVAR(11)
 Sof(F310)=Sof(F311)=Sof(F312)=FVAR(11)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C126(H12A,H12B), C127(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C5A(H5A), C22(H22), C23(H23), C24(H24), C15(H15), C15A(H15A),
 C122(H122), C123(H123), C124(H124), C202(H202), C204(H204), C206(H206),
 C210(H210), C212(H212), C214(H214), C218(H218), C220(H220), C222(H222),
 C226(H226), C228(H228), C230(H230), C402(H402), C404(H404), C406(H406),
 C410(H410), C412(H412), C414(H414), C418(H418), C420(H420), C422(H422),
 C426(H426), C428(H428), C430(H430)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC),
 C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
  C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C17(H17A,H17B,H17C),
 C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,
 H19C), C19A(H19D,H19E,H19F), C129(H12E,H12F,H12G), C130(H13A,H13B,H13C),
 C131(H13D,H13E,H13F), C133(H13G,H13H,H13I), C134(H13J,H13K,H13L), C135(H13M,
 H13N,H13O), C137(H13P,H13Q,H13R), C138(H13S,H13T,H13U), C139(H13V,H13W,H13X),
 C141(H14A,H14B,H14C), C142(H14D,H14E,H14F), C143(H14G,H14H,H14I)
;
_shelx_res_checksum              38842
_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 4.693
_oxdiff_exptl_absorpt_empirical_full_min 0.598