General One-step Synthesis of Symmetrical or Unsymmetrical 1,4-Di(organo)fullerenes from Organo(hydro)fullerenes through Direct Oxidative Arylation.
Wu, Yin-Fu; Wang, Shan-Shan; Yao, Chun-Rui; Chen, Zuo-Chang; Li, Shu-Hui; Yao, Yang-Rong; Zhang, Xue-Peng; Su, Yin; Deng, Shun-Liu; Zhang, Qianyan; Gao, Fei; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun; The Journal of organic chemistry 84 (2019) 12259–12267; doi:10.1021/acs.joc.9b01272

data_4033988
_publ_section_title
;
 General One-step Synthesis of Symmetrical or Unsymmetrical
 1,4-Di(organo)fullerenes from Organo(hydro)fullerenes through Direct
 Oxidative Arylation.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12259
_journal_page_last               12267
_journal_paper_doi               10.1021/acs.joc.9b01272
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         '1(C70 H12 O3), C S2'
_chemical_formula_sum            'C71 H12 O3 S2'
_chemical_formula_weight         976.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 89.999(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1156(2)
_cell_length_b                   13.4679(3)
_cell_length_c                   28.2219(5)
_cell_measurement_reflns_used    7824
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.6840
_cell_measurement_theta_min      5.3690
_cell_volume                     3844.84(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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     65.00 145.00   1.00   15.00    --   91.16  45.00  30.00   80
  2  \w    130.00 166.00   1.00   15.00    --   91.16  45.00 -90.00   36
  3  \w    127.00 163.00   1.00   15.00    --   91.16 125.00-150.00   36
  4  \w     79.00 117.00   1.00   15.00    --   91.16  45.00 -90.00   38
  5  \w     72.00  98.00   1.00    5.00    --   40.57 160.00  74.00   26
  6  \w     61.00 140.00   1.00   15.00    --   91.16  61.00 150.00   79
  7  \w     39.00  92.00   1.00   15.00    --   91.16 -45.00 150.00   53
  8  \w     31.00 117.00   1.00   15.00    --   91.16-125.00  90.00   86
  9  \w     37.00 117.00   1.00   15.00    --   91.16 -77.00 -90.00   80
 10  \w     61.00 100.00   1.00   15.00    --   91.16 -94.00-150.00   39
 11  \w     39.00  95.00   1.00   15.00    --   91.16-118.00-164.00   56
 12  \w     14.00  90.00   1.00   15.00    --   91.16 -30.00-120.00   76
 13  \w     14.00  58.00   1.00   15.00    --   91.16 -30.00  30.00   44
 14  \w     11.00  37.00   1.00   15.00    --   91.16 -94.00-150.00   26
 15  \w    -48.00  34.00   1.00    5.00    --  -40.57  37.00-180.00   82
 16  \w    -93.00  -8.00   1.00    5.00    --  -40.57 125.00-180.00   85
 17  \w   -113.00 -12.00   1.00    5.00    --  -40.57 -57.00  30.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0130777000
_diffrn_orient_matrix_UB_12      -0.0976354000
_diffrn_orient_matrix_UB_13      -0.0280525000
_diffrn_orient_matrix_UB_21      -0.0340042000
_diffrn_orient_matrix_UB_22      0.0556382000
_diffrn_orient_matrix_UB_23      -0.0461362000
_diffrn_orient_matrix_UB_31      0.1478105000
_diffrn_orient_matrix_UB_32      0.0214172000
_diffrn_orient_matrix_UB_33      -0.0081261000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23162
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        65.729
_diffrn_reflns_theta_max         65.729
_diffrn_reflns_theta_min         3.636
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1349
_refine_ls_number_reflns         6405
_refine_ls_number_restraints     1963
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.1343
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1980P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3397
_refine_ls_wR_factor_ref         0.3519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5448
_reflns_number_total             6405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b01272_si_002.cif
_cod_data_source_block           1
_cod_database_code               4033988
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C80O4
_shelx_estimated_absorpt_t_max   0.814
_shelx_estimated_absorpt_t_min   0.775
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7B-C8B = C14B-C15B = C16B-C34B = C17B-C18B = C19B-C20B = C21B-C22B = C23B-
 C24B = C25B-C43B = C26B-C27B = C29B-C30B = C32B-C33B = C35B-C36B = C37B-C53B =
 C38B-C39B = C41B-C42B = C44B-C45B
 1.38 with sigma of 0.01
 C7A-C8A = C14A-C15A = C16A-C34A = C17A-C18A = C19A-C20A = C21A-C22A = C23A-
 C24A = C25A-C43A = C26A-C27A = C29A-C30A = C32A-C33A = C35A-C36A = C37A-C53A =
 C38A-C39A = C41A-C42A = C44A-C45A
 1.38 with sigma of 0.01
 C68A-O1A
 1.2 with sigma of 0.02
 C6B-C5B \\sim C5B-C20B \\sim C20B-C21B \\sim C21B-C7B \\sim C7B-C6B
 with sigma of 0.02
 C6B-C20B \\sim C6B-C21B \\sim C5B-C21B \\sim C5B-C7B \\sim C20B-C7B
 with sigma of 0.02
 C22B-C39B \\sim C39B-C40B \\sim C40B-C41B \\sim C41B-C23B \\sim C23B-C22B
 with sigma of 0.02
 C22B-C40B \\sim C22B-C41B \\sim C39B-C41B \\sim C39B-C23B \\sim C40B-C23B
 with sigma of 0.02
 C53B-C52B \\sim C52B-C60B \\sim C60B-C55B \\sim C55B-C54B \\sim C54B-C53B
 with sigma of 0.02
 C53B-C60B \\sim C53B-C55B \\sim C52B-C55B \\sim C52B-C54B \\sim C60B-C54B
 with sigma of 0.02
 C35B-C34B \\sim C34B-C33B \\sim C33B-C50B \\sim C50B-C51B \\sim C51B-C35B
 with sigma of 0.02
 C35B-C33B \\sim C35B-C50B \\sim C34B-C50B \\sim C34B-C51B \\sim C33B-C51B
 with sigma of 0.02
 C14B-C13B \\sim C13B-C30B \\sim C30B-C31B \\sim C31B-C32B \\sim C32B-C14B
 with sigma of 0.02
 C14B-C30B \\sim C14B-C31B \\sim C13B-C31B \\sim C13B-C32B \\sim C30B-C32B
 with sigma of 0.02
 C48B-C47B \\sim C47B-C58B \\sim C58B-C59B \\sim C59B-C49B \\sim C49B-C48B
 with sigma of 0.02
 C48B-C58B \\sim C48B-C59B \\sim C47B-C59B \\sim C47B-C49B \\sim C58B-C49B
 with sigma of 0.02
 C57B-C44B \\sim C44B-C43B \\sim C43B-C42B \\sim C42B-C56B \\sim C56B-C57B
 with sigma of 0.02
 C57B-C43B \\sim C57B-C42B \\sim C44B-C42B \\sim C44B-C56B \\sim C43B-C56B
 with sigma of 0.02
 C26B-C9B \\sim C9B-C8B \\sim C8B-C24B \\sim C24B-C25B \\sim C25B-C26B
 with sigma of 0.02
 C26B-C8B \\sim C26B-C24B \\sim C9B-C24B \\sim C9B-C25B \\sim C8B-C25B
 with sigma of 0.02
 C27B-C45B \\sim C45B-C46B \\sim C46B-C29B \\sim C29B-C28B \\sim C28B-C27B
 with sigma of 0.02
 C27B-C46B \\sim C27B-C29B \\sim C45B-C29B \\sim C45B-C28B \\sim C46B-C28B
 with sigma of 0.02
 C18B-C36B \\sim C36B-C37B \\sim C37B-C38B \\sim C38B-C19B \\sim C19B-C18B
 with sigma of 0.02
 C18B-C37B \\sim C18B-C38B \\sim C19B-C36B \\sim C19B-C37B \\sim C38B-C36B
 with sigma of 0.02
 C1B-C2B \\sim C1B-C6B \\sim C1B-C10B
 with sigma of 0.02
 C4B-C3B \\sim C4B-C5B \\sim C4B-C17B
 with sigma of 0.02
 C2B-C12B \\sim C12B-C11B \\sim C11B-C10B
 with sigma of 0.02
 C2B-C11B \\sim C10B-C12B
 with sigma of 0.02
 C3B-C15B \\sim C15B-C16B \\sim C16B-C17B
 with sigma of 0.02
 C3B-C16B \\sim C15B-C17B
 with sigma of 0.02
 C2B-C3B \\sim C5B-C6B
 with sigma of 0.02
 C7B-C9B \\sim C7B-C24B \\sim C8B-C6B \\sim C8B-C21B
 with sigma of 0.02
 C12B-C14B \\sim C12B-C30B \\sim C13B-C2B \\sim C13B-C11B
 with sigma of 0.02
 C14B-C3B \\sim C14B-C16B \\sim C15B-C13B \\sim C15B-C32B
 with sigma of 0.02
 C16B-C33B \\sim C16B-C35B \\sim C34B-C17B \\sim C34B-C15B
 with sigma of 0.02
 C21B-C23B \\sim C21B-C39B \\sim C22B-C7B \\sim C22B-C20B
 with sigma of 0.02
 C62B-C65B \\sim C63B-C66B \\sim C64B-C67B
 with sigma of 0.02
 C62B-C63B \\sim C63B-C64B \\sim C64B-C65B \\sim C65B-C66B \\sim C66B-C67B
\\sim C67B-C62B
 with sigma of 0.02
 C6A-C5A \\sim C5A-C20A \\sim C20A-C21A \\sim C21A-C7A \\sim C7A-C6A
 with sigma of 0.02
 C6A-C20A \\sim C6A-C21A \\sim C5A-C21A \\sim C5A-C7A \\sim C20A-C7A
 with sigma of 0.02
 C22A-C39A \\sim C39A-C40A \\sim C40A-C41A \\sim C41A-C23A \\sim C23A-C22A
 with sigma of 0.02
 C22A-C40A \\sim C22A-C41A \\sim C39A-C41A \\sim C39A-C23A \\sim C40A-C23A
 with sigma of 0.02
 C53A-C52A \\sim C52A-C60A \\sim C60A-C55A \\sim C55A-C54A \\sim C54A-C53A
 with sigma of 0.02
 C53A-C60A \\sim C53A-C55A \\sim C52A-C55A \\sim C52A-C54A \\sim C60A-C54A
 with sigma of 0.02
 C35A-C34A \\sim C34A-C33A \\sim C33A-C50A \\sim C50A-C51A \\sim C51A-C35A
 with sigma of 0.02
 C35A-C33A \\sim C35A-C50A \\sim C34A-C50A \\sim C34A-C51A \\sim C33A-C51A
 with sigma of 0.02
 C14A-C13A \\sim C13A-C30A \\sim C30A-C31A \\sim C31A-C32A \\sim C32A-C14A
 with sigma of 0.02
 C14A-C30A \\sim C14A-C31A \\sim C13A-C31A \\sim C13A-C32A \\sim C30A-C32A
 with sigma of 0.02
 C48A-C47A \\sim C47A-C58A \\sim C58A-C59A \\sim C59A-C49A \\sim C49A-C48A
 with sigma of 0.02
 C48A-C58A \\sim C48A-C59A \\sim C47A-C59A \\sim C47A-C49A \\sim C58A-C49A
 with sigma of 0.02
 C57A-C44A \\sim C44A-C43A \\sim C43A-C42A \\sim C42A-C56A \\sim C56A-C57A
 with sigma of 0.02
 C57A-C43A \\sim C57A-C42A \\sim C44A-C42A \\sim C44A-C56A \\sim C43A-C56A
 with sigma of 0.02
 C26A-C9A \\sim C9A-C8A \\sim C8A-C24A \\sim C24A-C25A \\sim C25A-C26A
 with sigma of 0.02
 C26A-C8A \\sim C26A-C24A \\sim C9A-C24A \\sim C9A-C25A \\sim C8A-C25A
 with sigma of 0.02
 C27A-C45A \\sim C45A-C46A \\sim C46A-C29A \\sim C29A-C28A \\sim C28A-C27A
 with sigma of 0.02
 C27A-C46A \\sim C27A-C29A \\sim C45A-C29A \\sim C45A-C28A \\sim C46A-C28A
 with sigma of 0.02
 C18A-C36A \\sim C36A-C37A \\sim C37A-C38A \\sim C38A-C19A \\sim C19A-C18A
 with sigma of 0.02
 C18A-C37A \\sim C18A-C38A \\sim C19A-C36A \\sim C19A-C37A \\sim C38A-C36A
 with sigma of 0.02
 C1A-C2A \\sim C1A-C6A \\sim C1A-C10A
 with sigma of 0.02
 C4A-C3A \\sim C4A-C5A \\sim C4A-C17A
 with sigma of 0.02
 C2A-C12A \\sim C12A-C11A \\sim C11A-C10A
 with sigma of 0.02
 C2A-C11A \\sim C10A-C12A
 with sigma of 0.02
 C3A-C15A \\sim C15A-C16A \\sim C16A-C17A
 with sigma of 0.02
 C3A-C16A \\sim C15A-C17A
 with sigma of 0.02
 C2A-C3A \\sim C5A-C6A
 with sigma of 0.02
 C7A-C9A \\sim C7A-C24A \\sim C8A-C6A \\sim C8A-C21A
 with sigma of 0.02
 C12A-C14A \\sim C12A-C30A \\sim C13A-C2A \\sim C13A-C11A
 with sigma of 0.02
 C14A-C3A \\sim C14A-C16A \\sim C15A-C13A \\sim C15A-C32A
 with sigma of 0.02
 C16A-C33A \\sim C16A-C35A \\sim C34A-C17A \\sim C34A-C15A
 with sigma of 0.02
 C21A-C23A \\sim C21A-C39A \\sim C22A-C7A \\sim C22A-C20A
 with sigma of 0.02
 C62A-C65A \\sim C63A-C66A \\sim C64A-C67A
 with sigma of 0.02
 C62A-C63A \\sim C63A-C64A \\sim C64A-C65A \\sim C65A-C66A \\sim C66A-C67A
\\sim C67A-C62A
 with sigma of 0.02
3. Restrained planarity
 C5B, C6B, C7B, C20B, C21B
 with sigma of 0.1
 C22B, C23B, C39B, C40B, C41B
 with sigma of 0.1
 C52B, C53B, C54B, C55B, C60B
 with sigma of 0.1
 C33B, C34B, C35B, C50B, C51B
 with sigma of 0.1
 C13B, C14B, C30B, C31B, C32B
 with sigma of 0.1
 C47B, C48B, C49B, C58B, C59B
 with sigma of 0.1
 C42B, C43B, C44B, C56B, C57B
 with sigma of 0.1
 C8B, C9B, C24B, C25B, C26B
 with sigma of 0.1
 C27B, C28B, C29B, C45B, C46B
 with sigma of 0.1
 C18B, C19B, C36B, C37B, C38B
 with sigma of 0.1
 C5A, C6A, C7A, C20A, C21A
 with sigma of 0.1
 C22A, C23A, C39A, C40A, C41A
 with sigma of 0.1
 C52A, C53A, C54A, C55A, C60A
 with sigma of 0.1
 C33A, C34A, C35A, C50A, C51A
 with sigma of 0.1
 C13A, C14A, C30A, C31A, C32A
 with sigma of 0.1
 C47A, C48A, C49A, C58A, C59A
 with sigma of 0.1
 C42A, C43A, C44A, C56A, C57A
 with sigma of 0.1
 C8A, C9A, C24A, C25A, C26A
 with sigma of 0.1
 C27A, C28A, C29A, C45A, C46A
 with sigma of 0.1
 C18A, C19A, C36A, C37A, C38A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1B \\sim O2B \\sim O3B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim
C6B \\sim C7B \\sim C8B \\sim C9B \\sim C10B \\sim C11B \\sim C12B \\sim C13B
\\sim C14B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim C19B \\sim C20B
\\sim C21B \\sim C22B \\sim C23B \\sim C24B \\sim C25B \\sim C26B \\sim C27B
\\sim C28B \\sim C29B \\sim C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B
\\sim C35B \\sim C36B \\sim C37B \\sim C38B \\sim C39B \\sim C40B \\sim C41B
\\sim C42B \\sim C43B \\sim C44B \\sim C45B \\sim C46B \\sim C47B \\sim C48B
\\sim C49B \\sim C50B \\sim C51B \\sim C52B \\sim C53B \\sim C54B \\sim C55B
\\sim C56B \\sim C57B \\sim C58B \\sim C59B \\sim C60B \\sim C61B \\sim C62B
\\sim C63B \\sim C64B \\sim C65B \\sim C66B \\sim C67B \\sim C68B \\sim C69B
\\sim C70B: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
O1A \\sim O2A \\sim O3A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim
C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A
\\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A
\\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A
\\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A
\\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A
\\sim C42A \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A
\\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A
\\sim C56A \\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A
\\sim C63A \\sim C64A \\sim C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A
\\sim C70A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C21B) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C60B) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(C55B) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C49A) \\sim Ueq,
Uanis(C58A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C65A) \\sim Ueq, Uanis(C65B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C32B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C47B) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
5. Others
 Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=
 Sof(C6B)=Sof(C7B)=Sof(C8B)=Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(C13B)=
 Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(C17B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=
 Sof(C21B)=Sof(C22B)=Sof(C23B)=Sof(C24B)=Sof(C25B)=Sof(C26B)=Sof(C27B)=
 Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(C31B)=Sof(C32B)=Sof(C33B)=Sof(C34B)=
 Sof(C35B)=Sof(C36B)=Sof(C37B)=Sof(C38B)=Sof(C39B)=Sof(C40B)=Sof(C41B)=
 Sof(C42B)=Sof(C43B)=Sof(C44B)=Sof(C45B)=Sof(C46B)=Sof(C47B)=Sof(C48B)=
 Sof(C49B)=Sof(C50B)=Sof(C51B)=Sof(C52B)=Sof(C53B)=Sof(C54B)=Sof(C55B)=
 Sof(C56B)=Sof(C57B)=Sof(C58B)=Sof(C59B)=Sof(C60B)=Sof(C61B)=Sof(H61D)=
 Sof(H61E)=Sof(H61F)=Sof(C62B)=Sof(C63B)=Sof(H63B)=Sof(C64B)=Sof(C65B)=
 Sof(C66B)=Sof(H66B)=Sof(C67B)=Sof(H67B)=Sof(C68B)=Sof(C69B)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C70B)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=
 Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=
 Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=
 Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=
 Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(C33A)=Sof(C34A)=
 Sof(C35A)=Sof(C36A)=Sof(C37A)=Sof(C38A)=Sof(C39A)=Sof(C40A)=Sof(C41A)=
 Sof(C42A)=Sof(C43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=
 Sof(C49A)=Sof(C50A)=Sof(C51A)=Sof(C52A)=Sof(C53A)=Sof(C54A)=Sof(C55A)=
 Sof(C56A)=Sof(C57A)=Sof(C58A)=Sof(C59A)=Sof(C60A)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=Sof(C62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(C65A)=
 Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(C69A)=Sof(H69A)=
 Sof(H69B)=Sof(H69C)=Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C63A(H63A), C66A(H66A), C67A(H67A), C63B(H63B), C66B(H66B), C67B(H67B)
6.b Idealised Me refined as rotating group:
 C61A(H61A,H61B,H61C), C69A(H69A,H69B,H69C), C70A(H70A,H70B,H70C), C61B(H61D,
 H61E,H61F), C69B(H69D,H69E,H69F), C70B(H70D,H70E,H70F)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.738