Well-defined coinage metal transfer agents for the synthesis of NHC-based nickel, rhodium and palladium macrocycles.
Andrew, Rhiann E.; Storey, Caroline M.; Chaplin, Adrian B.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8937–8944; doi:10.1039/c6dt01263a

data_7039211
_publ_section_title
;
 Well-defined coinage metal transfer agents for the synthesis of NHC-based
 nickel, rhodium and palladium macrocycles.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8937
_journal_page_last               8944
_journal_paper_doi               10.1039/c6dt01263a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C25 H35 Cu N5, C32 H12 B F24'
_chemical_formula_sum            'C57 H47 B Cu F24 N5'
_chemical_formula_weight         1332.34
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.1858(17)
_cell_angle_beta                 106.2036(19)
_cell_angle_gamma                90.5067(17)
_cell_formula_units_Z            4
_cell_length_a                   17.1195(4)
_cell_length_b                   18.1157(4)
_cell_length_c                   20.2735(4)
_cell_measurement_reflns_used    19122
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5900
_cell_measurement_theta_min      2.6010
_cell_volume                     5997.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -56.00   48.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1593  -57.0000  -90.0000 104

  2 omega  -61.00   52.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1593  -77.0000   60.0000 113

  3 omega  -25.00   60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1593  -99.0000 -180.0000 85

  4 omega   -8.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1593   38.0000   60.0000 102

  5 omega  -25.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2530  -99.0000 -180.0000 48

  6 omega  -25.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2530  -99.0000   30.0000 48

  7 omega  -11.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1593   57.0000 -180.0000 101
;
_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      0.0429093000
_diffrn_orient_matrix_UB_12      0.0058773000
_diffrn_orient_matrix_UB_13      0.0097027000
_diffrn_orient_matrix_UB_21      -0.0018536000
_diffrn_orient_matrix_UB_22      0.0234641000
_diffrn_orient_matrix_UB_23      0.0298358000
_diffrn_orient_matrix_UB_31      0.0044769000
_diffrn_orient_matrix_UB_32      -0.0311209000
_diffrn_orient_matrix_UB_33      0.0189956000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0715
_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       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.910
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_recrystallization_method
'Crystals grown from diethylether-pentane at 293 K'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1777
_refine_ls_number_reflns         26397
_refine_ls_number_restraints     1974
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+2.0888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15908
_reflns_number_total             26397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01263a2.cif
_cod_data_source_block           0160abc15
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039209--7039212.cif.
;
_cod_database_code               7039211
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 N17A-C18A \\sim N17B-C18B \\sim N19A-C18A \\sim N19B-C18B
 with sigma of 0.01
 N17A-C21A \\sim N17B-C21B \\sim N19B-C20B \\sim N19A-C20A
 with sigma of 0.01
 C21A-C20A \\sim C21B-C20B
 with sigma of 0.01
 N19A-C28A \\sim N19B-C28B \\sim N25A-C39A
 with sigma of 0.01
 C29A-C28A \\sim C29B-C28B \\sim C30A-C29A \\sim C30B-C29B \\sim C31A-C30A
\\sim C31B-C30B \\sim C32A-
 C31A \\sim C32B-C31B \\sim C33B-C32B \\sim C33A-C32A \\sim C34A-C33A \\sim
C34B-C33B \\sim C35A-C34A ~
 C35B-C34B \\sim C36B-C35B \\sim C36A-C35A \\sim C37A-C36A \\sim C37B-C36B
\\sim C38B-C37B \\sim C38A-
 C37A \\sim C39A-C38B \\sim C39A-C38A
 with sigma of 0.01
 C28A-C30A \\sim C29A-C31A \\sim C30A-C32A \\sim C31A-C33A \\sim C32A-C34A
\\sim C33A-C35A \\sim C34A-
 C36A \\sim C35A-C37A \\sim C36A-C38A \\sim C37A-C39A \\sim C28B-C30B \\sim
C29B-C31B \\sim C30B-C32B ~
 C31B-C33B \\sim C32B-C34B \\sim C33B-C35B \\sim C34B-C36B \\sim C35B-C37B
\\sim C36B-C38B \\sim C37B-
 C39A
 with sigma of 0.01
 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
 C224-F116 \\sim C224-F117 \\sim C224-F118 \\sim C224-F216 \\sim C224-F217
\\sim C224-F218
 with sigma of 0.01
 F116-F117 \\sim F117-F118 \\sim F118-F116 \\sim F216-F217 \\sim F217-F218
\\sim F218-F216
 with sigma of 0.01
 C221-F116 \\sim C221-F117 \\sim C221-F118 \\sim C221-F216 \\sim C221-F217
\\sim C221-F218
 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
 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
 C424-F316 \\sim C424-F317 \\sim C424-F318 \\sim C424-F416 \\sim C424-F417
\\sim C424-F418
 with sigma of 0.01
 F316-F317 \\sim F317-F318 \\sim F318-F316 \\sim F416-F417 \\sim F417-F418
\\sim F418-F416
 with sigma of 0.01
 C421-F316 \\sim C421-F317 \\sim C421-F318 \\sim C421-F416 \\sim C421-F417
\\sim C421-F418
 with sigma of 0.01
3. Restrained planarity
 N17B, N19B, C18B, C20B, C21B
 with sigma of 0.01
 N17A, N19A, C18A, C20A, C21A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Cu1A \\sim Cu1B \\sim N17A \\sim N17B \\sim N19A \\sim N19B \\sim C16A \\sim
C18A \\sim C18B \\sim C20A \\sim C20B \\sim C21A \\sim C21B \\sim C28A \\sim
C28B \\sim C29A \\sim C29B \\sim C30A \\sim C30B \\sim C31A \\sim C31B \\sim
C32A \\sim C32B \\sim C33A \\sim C33B \\sim C34A \\sim C34B \\sim C35A \\sim
C35B \\sim C36A \\sim C36B \\sim C37A \\sim C37B \\sim C38A \\sim C38B \\sim
C39A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
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 F204 \\sim F205 \\sim F206 \\sim F216 \\sim
F217 \\sim F218 \\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 F407 \\sim F408 \\sim
F409 \\sim F413 \\sim F414 \\sim F415 \\sim F416 \\sim F417 \\sim F418: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(N19A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq,
Uanis(N17A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30B) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(N17B) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(N19B) \\sim Ueq,
Uanis(C20B) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C18B) \\sim Ueq,
Uanis(C31B) \\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(C33B) \\sim Ueq,
Uanis(C29B) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(Cu1A) \\sim Ueq,
Uanis(Cu1B) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C34A) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C37B) \\sim Ueq,
Uanis(C35B) \\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(C38B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
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(F204) \\sim Ueq, Uanis(F205) \\sim Ueq, Uanis(F206) \\sim Ueq,
Uanis(F216) \\sim Ueq, Uanis(F217) \\sim Ueq, Uanis(F218) \\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(F407) \\sim Ueq, Uanis(F408) \\sim Ueq, Uanis(F409) \\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: with sigma
of 0.007 and sigma for terminal atoms of 0.02
Uanis(Cu1A) = Uanis(Cu1B)
Uanis(C18A) = Uanis(C18B)
Uanis(N17A) = Uanis(N17B)
Uanis(N19A) = Uanis(N19B)
Uanis(C21A) = Uanis(C21B)
Uanis(C20A) = Uanis(C20B)
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30B) = Uanis(C30A)
Uanis(C31A) = Uanis(C31B)
Uanis(C32B) = Uanis(C32A)
Uanis(C33B) = Uanis(C33A)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(C36A) = Uanis(C36B)
Uanis(C37B) = Uanis(C37A)
Uanis(C38B) = Uanis(C38A)
5. Others
 Sof(Cu1B)=Sof(N17B)=Sof(N19B)=Sof(H16C)=Sof(H16D)=Sof(C18B)=Sof(C20B)=
 Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=
 Sof(H29C)=Sof(H29D)=Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=
 Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33C)=Sof(H33D)=
 Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C36B)=
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38C)=
 Sof(H38D)=Sof(H39C)=Sof(H39D)=1-FVAR(1)
 Sof(Cu1A)=Sof(N17A)=Sof(N19A)=Sof(H16A)=Sof(H16B)=Sof(C18A)=Sof(C20A)=
 Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=
 Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=
 Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=
 Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=
 Sof(H38B)=Sof(H39A)=Sof(H39B)=FVAR(1)
 Sof(F216)=Sof(F217)=Sof(F218)=1-FVAR(2)
 Sof(F116)=Sof(F117)=Sof(F118)=FVAR(2)
 Sof(F204)=Sof(F205)=Sof(F206)=1-FVAR(3)
 Sof(F104)=Sof(F105)=Sof(F106)=FVAR(3)
 Sof(F413)=Sof(F414)=Sof(F415)=1-FVAR(4)
 Sof(F313)=Sof(F314)=Sof(F315)=FVAR(4)
 Sof(F407)=Sof(F408)=Sof(F409)=1-FVAR(5)
 Sof(F307)=Sof(F308)=Sof(F309)=FVAR(5)
 Sof(F416)=Sof(F417)=Sof(F418)=1-FVAR(6)
 Sof(F316)=Sof(F317)=Sof(F318)=FVAR(6)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16E,H16F), C22(H22C,H22D), C28(H28E,H28F), C29(H29E,H29F), C30(H30E,
 H30F), C31(H31E,H31F), C32(H32E,H32F), C33(H33E,H33F), C34(H34E,H34F),
 C35(H35E,H35F), C36(H36E,H36F), C37(H37E,H37F), C38(H38E,H38F), C39(H39E,H39F),
  C16A(H16A,H16B), C16A(H16C,H16D), C22A(H22A,H22B), C28A(H28A,H28B), C28B(H28C,
 H28D), C29A(H29A,H29B), C29B(H29C,H29D), C30A(H30A,H30B), C30B(H30C,H30D),
 C31A(H31A,H31B), C31B(H31C,H31D), C32A(H32A,H32B), C32B(H32C,H32D), C33A(H33A,
 H33B), C33B(H33C,H33D), C34A(H34A,H34B), C34B(H34C,H34D), C35A(H35A,H35B),
 C35B(H35C,H35D), C36A(H36A,H36B), C36B(H36C,H36D), C37A(H37A,H37B), C37B(H37C,
 H37D), C38A(H38A,H38B), C38B(H38C,H38D), C39A(H39A,H39B), C39A(H39C,H39D)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C20(H20), C21(H21), C26(H26), C27(H27),
 C12A(H12A), C13A(H13A), C14A(H14A), C20A(H20A), C20B(H20B), C21A(H21A),
 C21B(H21B), C26A(H26A), C27A(H27A), 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)
;
_shelx_fab_checksum              16658
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'