Low-coordinate iridium NHC complexes derived from selective and reversible C-H bond activation of fluoroarenes
Simone A. Hauser; Ivan Prokes; Adrian B. Chaplin; Chem.Commun. 51 (2015) 4425–; doi:10.1039/C5cc00529A

data_7116657
_publ_section_title
;
 Low-coordinate iridium NHC complexes derived from selective and
 reversible C-H bond activation of fluoroarenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              4425
_journal_paper_doi               10.1039/C5cc00529A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C39 H50 F3 Ir N6 O6, C32 H12 B F24'
_chemical_formula_sum            'C71 H63 B F27 Ir N6 O6'
_chemical_formula_weight         1812.28
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-12-04 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                95.9306(10)
_cell_angle_beta                 91.1596(11)
_cell_angle_gamma                106.1582(12)
_cell_formula_units_Z            4
_cell_length_a                   14.3353(2)
_cell_length_b                   17.5209(2)
_cell_length_c                   30.9758(4)
_cell_measurement_reflns_used    39407
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1100
_cell_measurement_theta_min      3.3480
_cell_volume                     7423.00(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   32.00  109.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.2639 -178.0000    0.0000 77

  2 omega  -10.00   98.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.2639   77.0000   60.0000 108

  3 omega   35.00  111.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.2639  178.0000 -120.0000 76

  4 omega -111.00  -53.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576  178.0000 -150.0000 58

  5 omega  -57.00   29.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576   80.0000 -147.0000 86

  6 omega -100.00  -12.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576  -77.0000   90.0000 88

  7 omega -112.00  -87.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576 -178.0000  -90.0000 25

  8 omega  -33.00    2.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576  -80.0000   89.0000 35

  9 omega  -64.00   48.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576   19.0000 -150.0000 112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0052121000
_diffrn_orient_matrix_UB_12      -0.0223429000
_diffrn_orient_matrix_UB_13      0.0172747000
_diffrn_orient_matrix_UB_21      0.0417191000
_diffrn_orient_matrix_UB_22      -0.0076617000
_diffrn_orient_matrix_UB_23      -0.0093428000
_diffrn_orient_matrix_UB_31      0.0298841000
_diffrn_orient_matrix_UB_32      0.0352380000
_diffrn_orient_matrix_UB_33      0.0120704000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            173726
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.878
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         3.263
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2313
_refine_ls_number_reflns         35340
_refine_ls_number_restraints     1830
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0438P)^2^+4.1469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27615
_reflns_number_total             35340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc00529a2.cif
_cod_data_source_block           0088abc14
_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.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        7423.00(18)
_cod_database_code               7116657
_shelxl_version_number           2013-4
_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
 C20B-C24B \\sim C20B-C25B \\sim C120-C124 \\sim C120-C125 \\sim C150-C154
\\sim C150-C155 \\sim C50B-
 C54B \\sim C50B-C55B \\sim C147-C152 \\sim C147-C153 \\sim C47B-C52B \\sim
C47B-C53B
 with sigma of 0.01
 N145-C141 \\sim N45B-C141 \\sim N142-C141 \\sim N42B-C141
 with sigma of 0.01
 N145-C144 \\sim N45B-C44B \\sim N142-C143 \\sim N42B-C43B
 with sigma of 0.01
 C144-C143 \\sim C44B-C43B
 with sigma of 0.01
 O151-C144 \\sim O51B-C44B \\sim O148-C143 \\sim O48B-C43B \\sim O21B-C114
\\sim O121-C114
 with sigma of 0.01
 O148-C147 \\sim O48B-C47B \\sim O151-C150 \\sim O51B-C50B \\sim O121-C120
\\sim O21B-C20B
 with sigma of 0.01
 C147-C146 \\sim C47B-C46B \\sim C50B-C49B \\sim C150-C149 \\sim C120-C119
\\sim C20B-C119
 with sigma of 0.01
 C24B-C119 \\sim C124-C119 \\sim C25B-C119 \\sim C125-C119 \\sim C152-C146
\\sim C52B-C46B \\sim C53B-
 C46B \\sim C153-C146 \\sim C154-C149 \\sim C55B-C49B \\sim C155-C149 \\sim
C54B-C49B
 with sigma of 0.01
 N145-C149 \\sim N45B-C49B \\sim N142-C146 \\sim N42B-C46B
 with sigma of 0.01
 C208-F204 \\sim C208-F205 \\sim C208-F206 \\sim C208-F304 \\sim C208-F305
\\sim C208-F306
 with sigma of 0.01
 F204-F205 \\sim F205-F206 \\sim F206-F204 \\sim F304-F305 \\sim F305-F306
\\sim F306-F304
 with sigma of 0.01
 C205-F204 \\sim C205-F205 \\sim C205-F206 \\sim C205-F304 \\sim C205-F305
\\sim C205-F306
 with sigma of 0.01
 C223-F213 \\sim C223-F214 \\sim C223-F215 \\sim C223-F313 \\sim C223-F314
\\sim C223-F315
 with sigma of 0.01
 F213-F214 \\sim F214-F215 \\sim F215-F213 \\sim F313-F314 \\sim F314-F315
\\sim F315-F313
 with sigma of 0.01
 C219-F213 \\sim C219-F214 \\sim C219-F215 \\sim C219-F313 \\sim C219-F314
\\sim C219-F315
 with sigma of 0.01
 C407-F401 \\sim C407-F402 \\sim C407-F403 \\sim C407-F501 \\sim C407-F502
\\sim C407-F503
 with sigma of 0.01
 F401-F402 \\sim F402-F403 \\sim F403-F401 \\sim F501-F502 \\sim F502-F503
\\sim F503-F501
 with sigma of 0.01
 C403-F401 \\sim C403-F402 \\sim C403-F403 \\sim C403-F501 \\sim C403-F502
\\sim C403-F503
 with sigma of 0.01
 C415-F407 \\sim C415-F408 \\sim C415-F409 \\sim C415-F507 \\sim C415-F508
\\sim C415-F509
 with sigma of 0.01
 F407-F408 \\sim F408-F409 \\sim F409-F407 \\sim F507-F508 \\sim F508-F509
\\sim F509-F507
 with sigma of 0.01
 C411-F407 \\sim C411-F408 \\sim C411-F409 \\sim C411-F507 \\sim C411-F508
\\sim C411-F509
 with sigma of 0.01
 C416-F410 \\sim C416-F411 \\sim C416-F412 \\sim C416-F510 \\sim C416-F511
\\sim C416-F512
 with sigma of 0.01
 F410-F411 \\sim F411-F412 \\sim F412-F410 \\sim F510-F511 \\sim F511-F512
\\sim F512-F510
 with sigma of 0.01
 C413-F410 \\sim C413-F411 \\sim C413-F412 \\sim C413-F510 \\sim C413-F511
\\sim C413-F512
 with sigma of 0.01
 C423-F413 \\sim C423-F414 \\sim C423-F415 \\sim C423-F513 \\sim C423-F514
\\sim C423-F515
 with sigma of 0.01
 F413-F414 \\sim F414-F415 \\sim F415-F413 \\sim F513-F514 \\sim F514-F515
\\sim F515-F513
 with sigma of 0.01
 C419-F413 \\sim C419-F414 \\sim C419-F415 \\sim C419-F513 \\sim C419-F514
\\sim C419-F515
 with sigma of 0.01
3. Restrained planarity
 C144, N145, C149, C143, N142, C141, C146
 with sigma of 0.01
 C141, N45B, C44B, C43B, N42B, C46B, C49B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C141 \\sim C146 \\sim C49B \\sim C44B \\sim C144 \\sim O48B \\sim O148 \\sim
O151 \\sim O51B \\sim C150 \\sim C50B \\sim N45B \\sim N42B \\sim N145 \\sim
N142 \\sim C47B \\sim C147 \\sim C43B \\sim C143 \\sim C149 \\sim C46B \\sim
C152 \\sim C153 \\sim C155 \\sim C55B \\sim C154 \\sim C54B \\sim C52B \\sim
C53B \\sim C25B \\sim C119 \\sim C114 \\sim C20B \\sim O21B \\sim C24B \\sim
O121 \\sim C120 \\sim C125 \\sim C124 \\sim F8 \\sim F9 \\sim F10 \\sim F108
\\sim F109 \\sim F110 \\sim F201 \\sim F202 \\sim F203 \\sim F204 \\sim F205
\\sim F206 \\sim F207 \\sim F208 \\sim F209 \\sim F210 \\sim F211 \\sim F212
\\sim F213 \\sim F214 \\sim F215 \\sim F216 \\sim F217 \\sim F218 \\sim F219
\\sim F220 \\sim F221 \\sim F222 \\sim F223 \\sim F224 \\sim F304 \\sim F305
\\sim F306 \\sim F313 \\sim F314 \\sim F315 \\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 F413 \\sim F414 \\sim F415 \\sim F416 \\sim F417
\\sim F418 \\sim F419 \\sim F420 \\sim F421 \\sim F422 \\sim F423 \\sim F424
\\sim F501 \\sim F502 \\sim F503 \\sim F507 \\sim F508 \\sim F509 \\sim F510
\\sim F511 \\sim F512 \\sim F513 \\sim F514 \\sim F515: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C141) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C49B) \\sim Ueq,
Uanis(C44B) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(O48B) \\sim Ueq,
Uanis(O148) \\sim Ueq, Uanis(O151) \\sim Ueq, Uanis(O51B) \\sim Ueq,
Uanis(C150) \\sim Ueq, Uanis(C50B) \\sim Ueq, Uanis(N45B) \\sim Ueq,
Uanis(N42B) \\sim Ueq, Uanis(N145) \\sim Ueq, Uanis(N142) \\sim Ueq,
Uanis(C47B) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C43B) \\sim Ueq,
Uanis(C143) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C46B) \\sim Ueq,
Uanis(C152) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C155) \\sim Ueq,
Uanis(C55B) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C54B) \\sim Ueq,
Uanis(C52B) \\sim Ueq, Uanis(C53B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(O21B) \\sim Ueq, Uanis(C24B) \\sim Ueq, Uanis(O121) \\sim Ueq,
Uanis(C120) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C124) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.014
Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F108)
\\sim Ueq, Uanis(F109) \\sim Ueq, Uanis(F110) \\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(F210) \\sim Ueq,
Uanis(F211) \\sim Ueq, Uanis(F212) \\sim Ueq, Uanis(F213) \\sim Ueq,
Uanis(F214) \\sim Ueq, Uanis(F215) \\sim Ueq, Uanis(F216) \\sim Ueq,
Uanis(F217) \\sim Ueq, Uanis(F218) \\sim Ueq, Uanis(F219) \\sim Ueq,
Uanis(F220) \\sim Ueq, Uanis(F221) \\sim Ueq, Uanis(F222) \\sim Ueq,
Uanis(F223) \\sim Ueq, Uanis(F224) \\sim Ueq, Uanis(F304) \\sim Ueq,
Uanis(F305) \\sim Ueq, Uanis(F306) \\sim Ueq, Uanis(F313) \\sim Ueq,
Uanis(F314) \\sim Ueq, Uanis(F315) \\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(F413) \\sim Ueq,
Uanis(F414) \\sim Ueq, Uanis(F415) \\sim Ueq, Uanis(F416) \\sim Ueq,
Uanis(F417) \\sim Ueq, Uanis(F418) \\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(F501) \\sim Ueq,
Uanis(F502) \\sim Ueq, Uanis(F503) \\sim Ueq, Uanis(F507) \\sim Ueq,
Uanis(F508) \\sim Ueq, Uanis(F509) \\sim Ueq, Uanis(F510) \\sim Ueq,
Uanis(F511) \\sim Ueq, Uanis(F512) \\sim Ueq, Uanis(F513) \\sim Ueq,
Uanis(F514) \\sim Ueq, Uanis(F515) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
Uanis(O121) = Uanis(O21B)
Uanis(C120) = Uanis(C20B)
Uanis(C24B) = Uanis(C124) = Uanis(C125) = Uanis(C25B)
Uanis(N145) = Uanis(N45B)
Uanis(N142) = Uanis(N42B)
Uanis(C46B) = Uanis(C146)
Uanis(C152) = Uanis(C52B)
Uanis(C53B) = Uanis(C153)
Uanis(C149) = Uanis(C49B)
5. Others
 Sof(O48B)=Sof(O51B)=Sof(N42B)=Sof(N45B)=Sof(C43B)=Sof(C44B)=Sof(C46B)=
 Sof(C47B)=Sof(H47A)=Sof(H47B)=Sof(C49B)=Sof(C50B)=Sof(H50A)=Sof(H50B)=
 Sof(C52B)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53B)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=Sof(C54B)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55B)=Sof(H55A)=
 Sof(H55B)=Sof(H55C)=1-FVAR(1)
 Sof(O148)=Sof(O151)=Sof(N142)=Sof(N145)=Sof(C143)=Sof(C144)=Sof(C146)=
 Sof(C147)=Sof(H14D)=Sof(H14E)=Sof(C149)=Sof(C150)=Sof(H15A)=Sof(H15B)=
 Sof(C152)=Sof(H15C)=Sof(H15D)=Sof(H15E)=Sof(C153)=Sof(H15F)=Sof(H15G)=
 Sof(H15H)=Sof(C154)=Sof(H15L)=Sof(H15M)=Sof(H15N)=Sof(C155)=Sof(H15I)=
 Sof(H15J)=Sof(H15K)=FVAR(1)
 Sof(O121)=Sof(C120)=Sof(H12G)=Sof(H12H)=Sof(C124)=Sof(H12L)=Sof(H12M)=
 Sof(H12N)=Sof(C125)=Sof(H12I)=Sof(H12J)=Sof(H12K)=1-FVAR(2)
 Sof(O21B)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(C24B)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C25B)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
 Sof(F304)=Sof(F305)=Sof(F306)=1-FVAR(3)
 Sof(F204)=Sof(F205)=Sof(F206)=FVAR(3)
 Sof(F313)=Sof(F314)=Sof(F315)=1-FVAR(4)
 Sof(F213)=Sof(F214)=Sof(F215)=FVAR(4)
 Sof(F507)=Sof(F508)=Sof(F509)=1-FVAR(5)
 Sof(F407)=Sof(F408)=Sof(F409)=FVAR(5)
 Sof(F510)=Sof(F511)=Sof(F512)=1-FVAR(6)
 Sof(F410)=Sof(F411)=Sof(F412)=FVAR(6)
 Sof(F513)=Sof(F514)=Sof(F515)=1-FVAR(7)
 Sof(F413)=Sof(F414)=Sof(F415)=FVAR(7)
 Sof(F501)=Sof(F502)=Sof(F503)=1-FVAR(8)
 Sof(F401)=Sof(F402)=Sof(F403)=FVAR(8)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20C,H20D), C32(H32A,H32B), C35(H35A,H35B), C47(H47C,
 H47D), C50(H50C,H50D), C20B(H20A,H20B), C47B(H47A,H47B), C50B(H50A,H50B),
 C117(H11A,H11B), C120(H12G,H12H), C132(H13J,H13K), C135(H13L,H13M), C147(H14D,
 H14E), C150(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C104(H104), C106(H106), 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)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24D,H24E,H24F), C25(H25D,H25E,
 H25F), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C52(H52D,H52E,H52F), C53(H53D,H53E,H53F), C54(H54D,H54E,H54F),
 C55(H55D,H55E,H55F), C24B(H24A,H24B,H24C), C25B(H25A,H25B,H25C), C52B(H52A,
 H52B,H52C), C53B(H53A,H53B,H53C), C54B(H54A,H54B,H54C), C55B(H55A,H55B,H55C),
 C122(H12D,H12E,H12F), C123(H12A,H12B,H12C), C124(H12L,H12M,H12N), C125(H12I,
 H12J,H12K), C137(H13D,H13E,H13F), C138(H13A,H13B,H13C), C139(H13G,H13H,H13I),
 C140(H14A,H14B,H14C), C152(H15C,H15D,H15E), C153(H15F,H15G,H15H), C154(H15L,
 H15M,H15N), C155(H15I,H15J,H15K)
;
_shelx_fab_checksum              82481
_olex2_submission_special_instructions 'No special instructions were received'