Rotaxane synthesis exploiting the M( <scp>i</scp> )/M( <scp>iii</scp> ) redox couple
Emerson-King, Jack; Knighton, Richard C.; Gyton, Matthew R.; Chaplin, Adrian B.; Dalton Transactions 46 (2017) 11645–11655; doi:10.1039/C7DT02648J

data_1546830
_publ_section_title
;
 Rotaxane synthesis exploiting the M( <scp>i</scp> )/M( <scp>iii</scp> )
 redox couple
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              11645
_journal_page_last               11655
_journal_paper_doi               10.1039/C7DT02648J
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C62 H66 Ir N3 P2, 2(C32 H12 B F24), C24 H32 O8'
_chemical_formula_sum            'C150 H122 B2 F48 Ir N3 O8 P2'
_chemical_formula_weight         3282.26
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-07-19 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                75.5500(15)
_cell_angle_beta                 84.8989(15)
_cell_angle_gamma                65.815(2)
_cell_formula_units_Z            2
_cell_length_a                   16.6021(4)
_cell_length_b                   18.6428(4)
_cell_length_c                   28.5944(4)
_cell_measurement_reflns_used    54575
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2370
_cell_measurement_theta_min      3.6310
_cell_volume                     7817.1(3)
_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_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_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    -64.00  57.00   1.00   12.50    --  -23.16  19.00-180.00  121
  2  \w   -110.00 -55.00   1.00   12.50    --  -23.16 178.00 120.00   55
  3  \w     -8.00 100.00   1.00   12.50    --   24.25  77.00   0.00  108
  4  \w     -8.00 100.00   1.00   12.50    --   24.25  77.00-180.00  108
  5  \w     -4.00  97.00   1.00   12.50    --   24.25  57.00 120.00  101
  6  \w    -48.00  52.00   1.00   12.50    --   24.25 -57.00-120.00  100
  7  \w    -74.00 -16.00   1.00   12.50    --  -23.16 116.00  92.00   58
  8  \w   -112.00 -57.00   1.00   12.50    --  -23.16-178.00 -90.00   55
  9  \w     -4.00  97.00   1.00   12.50    --   24.25  57.00 -90.00  101
 10  \w    -20.00  65.00   1.00   12.50    --   24.25 -99.00 -30.00   85
 11  \w    -20.00  65.00   1.00   12.50    --   24.25 -99.00  60.00   85
 12  \w    -20.00  41.00   1.00   12.50    --   24.25 -99.00-120.00   61
 13  \w     34.00 111.00   1.00   12.50    --   24.25-178.00  90.00   77
;
_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      -0.0310655000
_diffrn_orient_matrix_UB_12      0.0318654000
_diffrn_orient_matrix_UB_13      -0.0169306000
_diffrn_orient_matrix_UB_21      0.0208947000
_diffrn_orient_matrix_UB_22      -0.0195822000
_diffrn_orient_matrix_UB_23      -0.0187851000
_diffrn_orient_matrix_UB_31      -0.0281478000
_diffrn_orient_matrix_UB_32      -0.0210219000
_diffrn_orient_matrix_UB_33      0.0040983000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            199269
_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         3.195
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87719
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_recrystallization_method
'Crystals grown from CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2274
_refine_ls_number_reflns         34434
_refine_ls_number_restraints     1807
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+6.3438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30904
_reflns_number_total             34434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02648j2.cif
_cod_data_source_block           0286abc17s
_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 
;
_cod_original_cell_volume        7817.2(3)
_cod_database_code               1546830
_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, All N(H,H) groups, All Ir(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28A-C27 \\sim C29-C27 \\sim C30-C27 \\sim C29A-C27 \\sim C30A-C27 \\sim
C28-C27
 with sigma of 0.01
 C28A-C21 \\sim C29-C21 \\sim C30-C21 \\sim C29A-C21 \\sim C30A-C21 \\sim
C28-C21
 with sigma of 0.01
 C28-C29 \\sim C29-C30 \\sim C30-C28 \\sim C28A-C29A \\sim C29A-C30A \\sim
C30A-C28A
 with sigma of 0.01
 C207-F101 \\sim C207-F102 \\sim C207-F103 \\sim C207-F201 \\sim C207-F202
\\sim C207-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
 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
 C231-F119 \\sim C231-F120 \\sim C231-F121 \\sim C231-F219 \\sim C231-F220
\\sim C231-F221
 with sigma of 0.01
 F119-F120 \\sim F120-F121 \\sim F121-F119 \\sim F219-F220 \\sim F220-F221
\\sim F221-F219
 with sigma of 0.01
 C227-F119 \\sim C227-F120 \\sim C227-F121 \\sim C227-F219 \\sim C227-F220
\\sim C227-F221
 with sigma of 0.01
 C223-F113 \\sim C223-F114 \\sim C223-F115 \\sim C323-F213 \\sim C323-F214
\\sim C323-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
 C219-C223 \\sim C219-C323
 with sigma of 0.01
 C423-F313 \\sim C423-F314 \\sim C423-F315 \\sim C423-F413 \\sim C423-F414
\\sim C423-F415
 with sigma of 0.01
 F313-F314 \\sim F314-F315 \\sim F315-F313 \\sim F413-F414 \\sim F414-F415
\\sim F415-F413
 with sigma of 0.01
 C419-F313 \\sim C419-F314 \\sim C419-F315 \\sim C419-F413 \\sim C419-F414
\\sim C419-F415
 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
 C432-F322 \\sim C432-F323 \\sim C432-F324 \\sim C432-F422 \\sim C432-F423
\\sim C432-F424
 with sigma of 0.01
 F322-F323 \\sim F323-F324 \\sim F324-F322 \\sim F422-F423 \\sim F423-F424
\\sim F424-F422
 with sigma of 0.01
 C429-F322 \\sim C429-F323 \\sim C429-F324 \\sim C429-F422 \\sim C429-F423
\\sim C429-F424
 with sigma of 0.01
 C408-F304 \\sim C408-F305 \\sim C408-F306 \\sim C508-F404 \\sim C508-F405
\\sim C508-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
 C405-C408 \\sim C405-C508
 with sigma of 0.01
 O93-C92 \\sim O93-C92A \\sim O90A-C91A \\sim O90-C91 \\sim O90-C89 \\sim
O90A-C89A \\sim O87-C88 ~
 O87-C88A
 with sigma of 0.01
 C92A-C91A \\sim C92-C91 \\sim C89-C88 \\sim C89A-C88A
 with sigma of 0.01
 C216-F210 \\sim C216-F211 \\sim C216-F212 \\sim C216-F110 \\sim C216-F111
\\sim C216-F112
 with sigma of 0.01
 F210-F211 \\sim F211-F212 \\sim F212-F210 \\sim F110-F111 \\sim F111-F112
\\sim F112-F110
 with sigma of 0.01
 C213-F210 \\sim C213-F211 \\sim C213-F212 \\sim C213-F110 \\sim C213-F111
\\sim C213-F112
 with sigma of 0.01
 Ir1-H1A \\sim Ir1-H1B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C28A \\sim C29 \\sim C30A \\sim C28 \\sim C29A \\sim C30 \\sim O93 \\sim O87
\\sim C92 \\sim C88 \\sim C89 \\sim O90A \\sim O90 \\sim C89A \\sim C91A \\sim
C91 \\sim C92A \\sim C88A \\sim C81 \\sim C86 \\sim C85 \\sim C84 \\sim C83
\\sim C82 \\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 F207 \\sim F208 \\sim F209 \\sim F210 \\sim F211 \\sim F212 \\sim F213
\\sim F214 \\sim F215 \\sim F219 \\sim F220 \\sim F221 \\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 F404 \\sim F405 \\sim F406 \\sim F413 \\sim F414 \\sim F415
\\sim F419 \\sim F420 \\sim F421 \\sim F422 \\sim F423 \\sim F424 \\sim C223
\\sim C323 \\sim C408 \\sim C508: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C28A) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(O93) \\sim Ueq,
Uanis(O87) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(O90A) \\sim Ueq, Uanis(O90) \\sim Ueq, Uanis(C89A) \\sim Ueq,
Uanis(C91A) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C88A)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq,
Uanis(C84) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C82) \\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(F207) \\sim Ueq,
Uanis(F208) \\sim Ueq, Uanis(F209) \\sim Ueq, Uanis(F210) \\sim Ueq,
Uanis(F211) \\sim Ueq, Uanis(F212) \\sim Ueq, Uanis(F213) \\sim Ueq,
Uanis(F214) \\sim Ueq, Uanis(F215) \\sim Ueq, Uanis(F219) \\sim Ueq,
Uanis(F220) \\sim Ueq, Uanis(F221) \\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(F404) \\sim Ueq,
Uanis(F405) \\sim Ueq, Uanis(F406) \\sim Ueq, Uanis(F413) \\sim Ueq,
Uanis(F414) \\sim Ueq, Uanis(F415) \\sim Ueq, Uanis(F419) \\sim Ueq,
Uanis(F420) \\sim Ueq, Uanis(F421) \\sim Ueq, Uanis(F422) \\sim Ueq,
Uanis(F423) \\sim Ueq, Uanis(F424) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C323) \\sim Ueq, Uanis(C408) \\sim Ueq, Uanis(C508) \\sim Ueq: with sigma
of 0.007 and sigma for terminal atoms of 0.02
Uanis(C408) = Uanis(C508)
Uanis(C223) = Uanis(C323)
4. Others
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(O90A)=Sof(C88A)=Sof(H88C)=Sof(H88D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=
 Sof(C91A)=Sof(H91C)=Sof(H91D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=1-FVAR(2)
 Sof(O90)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C91)=
 Sof(H91A)=Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=FVAR(2)
 Sof(F201)=Sof(F202)=Sof(F203)=1-FVAR(3)
 Sof(F101)=Sof(F102)=Sof(F103)=FVAR(3)
 Sof(F207)=Sof(F208)=Sof(F209)=1-FVAR(4)
 Sof(F107)=Sof(F108)=Sof(F109)=FVAR(4)
 Sof(F210)=Sof(F211)=Sof(F212)=1-FVAR(5)
 Sof(F110)=Sof(F111)=Sof(F112)=FVAR(5)
 Sof(F219)=Sof(F220)=Sof(F221)=1-FVAR(6)
 Sof(F119)=Sof(F120)=Sof(F121)=FVAR(6)
 Sof(F213)=Sof(F214)=Sof(F215)=Sof(C323)=1-FVAR(7)
 Sof(F113)=Sof(F114)=Sof(F115)=Sof(C223)=FVAR(7)
 Sof(F413)=Sof(F414)=Sof(F415)=1-FVAR(8)
 Sof(F313)=Sof(F314)=Sof(F315)=FVAR(8)
 Sof(F419)=Sof(F420)=Sof(F421)=1-FVAR(9)
 Sof(F319)=Sof(F320)=Sof(F321)=FVAR(9)
 Sof(F422)=Sof(F423)=Sof(F424)=1-FVAR(10)
 Sof(F322)=Sof(F323)=Sof(F324)=FVAR(10)
 Sof(F404)=Sof(F405)=Sof(F406)=Sof(C508)=1-FVAR(11)
 Sof(F304)=Sof(F305)=Sof(F306)=Sof(C408)=FVAR(11)
5.a Secondary CH2 refined with riding coordinates:
 N15(H15A,H15B), C14(H14A,H14B), C16(H16A,H16B), C72(H72A,H72B), C73(H73A,
 H73B), C75(H75A,H75B), C76(H76A,H76B), C78(H78A,H78B), C79(H79A,H79B),
 C88(H88A,H88B), C88A(H88C,H88D), C89(H89A,H89B), C89A(H89C,H89D), C91(H91A,
 H91B), C91A(H91C,H91D), C92(H92A,H92B), C92A(H92C,H92D), C94(H94A,H94B),
 C95(H95A,H95B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C18(H18),
 C20(H20), C22(H22), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
  C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), 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), C82(H82), C83(H83), C84(H84), C85(H85), C98(H98), C99(H99),
 C100(H100), C101(H101)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C28A(H28D,H28E,H28F), C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F),
 C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F)
;
_shelx_res_checksum              54330
_shelx_fab_checksum              52205
_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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.712