Fusing of Seven HBCs toward a Green Nanographene Propeller.
Zhu, Yanpeng; Guo, Xiaoyu; Li, Yang; Wang, Jiaobing; Journal of the American Chemical Society 141 (2019) 5511–5517; doi:10.1021/jacs.9b01266

data_4128379
_publ_section_title
;
 Fusing of Seven HBCs toward a Green Nanographene Propeller.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5511
_journal_page_last               5517
_journal_paper_doi               10.1021/jacs.9b01266
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C258 H90'
_chemical_formula_sum            'C258 H90'
_chemical_formula_weight         3189.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-10-25
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 122.171(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   45.7488(13)
_cell_length_b                   31.7238(13)
_cell_length_c                   31.6653(8)
_cell_measurement_reflns_used    31524
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.4700
_cell_measurement_theta_min      1.9440
_cell_volume                     38901(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_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     58.00  86.00   1.00   25.33    --    0.55 178.00-180.00   28
  2  \w    -39.00 -12.00   1.00   25.33    --    0.55  57.00  60.00   27
  3  \w     21.00  58.00   1.00   25.33    --    0.55  57.00  60.00   37
  4  \w   -141.00 -85.00   1.00   75.00    --  -46.96 -99.00-180.00   56
  5  \w   -135.00 -91.00   1.00   75.00    --  -46.96 -99.00-150.00   44
  6  \w   -139.00 -73.00   1.00   75.00    --  -46.96-125.00 -60.00   66
  7  \w     14.00 132.00   1.00   75.00    --   48.05  38.00-150.00  118
  8  \w     94.00 119.00   1.00   75.00    --   48.05 125.00-120.00   25
  9  \w     95.00 128.00   1.00   75.00    --   48.05 125.00  30.00   33
 10  \w   -107.00 -81.00   1.00   75.00    --  -33.03 -99.00 -60.00   26
 11  \w   -121.00 -84.00   1.00   75.00    --  -33.03 -99.00  30.00   37
 12  \w    102.00 131.00   1.00  150.00    --   98.56 111.00 -60.00   29
 13  \w    100.00 168.00   1.00  150.00    --   98.56  38.00-150.00   68
 14  \w     46.00 138.00   1.00  150.00    --   98.56 -38.00-150.00   92
 15  \w     19.00 107.00   1.00  150.00    --   98.56-111.00  90.00   88
 16  \w     15.00 133.00   1.00   50.00    --   98.56 -50.00  60.00  118
 17  \w     24.00 118.00   1.00   50.00    --   98.56 -63.00-150.00   94
 18  \w    126.00 151.00   1.00   50.00    --   98.56 178.00-150.00   25
 19  \w    -35.00  -9.00   1.00   25.33    --    0.47  57.00-150.00   26
 20  \w     63.00  91.00   1.00   25.33    --    0.47  57.00-150.00   28
 21  \w      2.00  45.00   1.00   25.33    --    0.47 -99.00 -90.00   43
 22  \w      1.00  36.00   1.00   25.33    --    0.47  57.00-150.00   35
 23  \w     -9.00  18.00   1.00   50.00    --  -46.80  77.00-120.00   27
 24  \w    -72.00 -14.00   1.00   50.00    --  -46.80  77.00-120.00   58
 25  \w   -109.00 -83.00   1.00   50.00    --  -46.80 -99.00  30.00   26
 26  \w     44.00  88.00   1.00   50.00    --   47.74-125.00   0.00   44
 27  \w     11.00 120.00   1.00   50.00    --   47.74  57.00  90.00  109
 28  \w     69.00 131.00   1.00   50.00    --  110.07  38.00  30.00   62
 29  \w     18.00  92.00   1.00   50.00    --  110.07-111.00-120.00   74
 30  \w     85.00 175.00   1.00   50.00    --  110.07  38.00 -60.00   90
 31  \w    126.00 161.00   1.00   50.00    --  110.07 111.00 120.00   35
 32  \w     82.00 123.00   1.00   50.00    --  110.07 178.00 -90.00   41
 33  \w     73.00 153.00   1.00   50.00    --  110.07  63.00 -30.00   80
 34  \w     44.00 138.00   1.00   50.00    --  110.07 -91.00 -90.00   94
 35  \w     68.00 136.00   1.00   50.00    --  110.07 178.00-150.00   68
 36  \w     33.00  64.00   1.00   50.00    --  110.07-111.00  60.00   31
 37  \w     84.00 112.00   1.00   50.00    --  110.07-111.00  60.00   28
 38  \w     98.00 178.00   1.00   50.00    --  110.07  50.00  30.00   80
 39  \w     38.00 112.00   1.00   50.00    --  110.07-111.00-180.00   74
 40  \w     35.00  65.00   1.00   50.00    --  110.07-111.00 -90.00   30
 41  \w     84.00 111.00   1.00   50.00    --  110.07-111.00 -90.00   27
 42  \w     51.00  95.00   1.00   50.00    --  110.07 -63.00  30.00   44
 43  \w    -75.00 -38.00   1.00   25.33    --  -33.28  89.00 175.00   37
 44  \w    -46.00  -2.00   1.00   25.33    --  -33.28 -77.00-120.00   44
 45  \w   -118.00 -74.00   1.00   25.33    --  -33.28 -77.00-120.00   44
 46  \w   -114.00  10.00   1.00   25.33    --  -33.28 -77.00 -30.00  124
 47  \w      4.00  30.00   1.00   25.33    --  -33.28  89.00 175.00   26
 48  \w    -71.00   7.00   1.00   25.33    --  -33.28 -77.00 120.00   78
 49  \w   -120.00 -94.00   1.00   25.33    --  -33.28 -77.00 120.00   26
 50  \w     36.00  98.00   1.00   50.00    --   79.19  77.00 -60.00   62
 51  \w     75.00 126.00   1.00   50.00    --   79.19  77.00  90.00   51
 52  \w     36.00  63.00   1.00   50.00    --   79.19  77.00-180.00   27
 53  \w     36.00  62.00   1.00   50.00    --   79.19  77.00 150.00   26
 54  \w     76.00 156.00   1.00   50.00    --   79.19  77.00 150.00   80
 55  \w     36.00  81.00   1.00   50.00    --   79.19  77.00 -90.00   45
 56  \w     36.00  61.00   1.00   50.00    --   79.19  77.00 120.00   25
 57  \w     75.00 122.00   1.00   50.00    --   79.19  77.00 120.00   47
 58  \w     77.00 104.00   1.00   50.00    --   79.19  77.00-150.00   27
 59  \w     36.00  61.00   1.00   50.00    --   79.19  77.00  90.00   25
 60  \w     79.00 134.00   1.00   50.00    --   79.19  77.00-120.00   55
 61  \w     36.00  62.00   1.00   50.00    --   79.19  77.00-150.00   26
 62  \w     36.00  63.00   1.00   50.00    --   79.19  77.00-120.00   27
 63  \w     36.00  42.00   1.00   50.00    --   79.19  77.00  60.00    6
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0445187000
_diffrn_orient_matrix_UB_12      0.0249999000
_diffrn_orient_matrix_UB_13      -0.0243257000
_diffrn_orient_matrix_UB_21      -0.0404872000
_diffrn_orient_matrix_UB_22      0.0162290000
_diffrn_orient_matrix_UB_23      0.0459557000
_diffrn_orient_matrix_UB_31      0.0179595000
_diffrn_orient_matrix_UB_32      0.0552555000
_diffrn_orient_matrix_UB_33      -0.0245008000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            171204
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.847
_diffrn_reflns_theta_min         1.800
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.545
_exptl_crystal_description       block
_exptl_crystal_F_000             6552
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 8980 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2035
_refine_ls_number_reflns         73000
_refine_ls_number_restraints     1572
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2254
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                35048
_reflns_number_total             73000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b01266_si_002.cif
_cod_data_source_block           7hbc
_cod_database_code               4128379
_chemical_oxdiff_formula         'C H Fe'
_chemical_oxdiff_usercomment     SH-Fc
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C35-C36
 1.5 with sigma of 0.02
 C41-C40 = C46-C45 = C59-C58 = C109-C108 = C141-C140 = C192-C191
 1.5 with sigma of 0.02
 C197-C196
 1.5 with sigma of 0.02
 C198-C195
 2.95 with sigma of 0.02
 C115-C112
 2.95 with sigma of 0.02
 C37-C34
 2.95 with sigma of 0.02
 C120-C117
 2.95 with sigma of 0.02
 C175-C153 \\sim C154-C153 \\sim C155-C154 \\sim C156-C155 \\sim C157-C156
\\sim C175-C157
 with sigma of 0.02
 C159-C158 \\sim C160-C159 \\sim C161-C160 \\sim C162-C161 \\sim C177-C162
\\sim C177-C158
 with sigma of 0.02
 C179-C163 \\sim C179-C167 \\sim C167-C166 \\sim C166-C165 \\sim C165-C164
\\sim C164-C163
 with sigma of 0.02
 C174-C172 \\sim C176-C174 \\sim C178-C176 \\sim C180-C178 \\sim C180-C170
\\sim C172-C170
 with sigma of 0.02
 C3-C2 \\sim C4-C3 \\sim C5-C4 \\sim C6-C5 \\sim C6-C1 \\sim C2-C1
 with sigma of 0.02
 C223-C222 \\sim C224-C223 \\sim C225-C224
 with sigma of 0.02
 C227-C226 \\sim C251-C226 \\sim C230-C229 \\sim C251-C230 \\sim C229-C228
\\sim C228-C227
 with sigma of 0.02
 C253-C235 \\sim C253-C231 \\sim C232-C231 \\sim C233-C232 \\sim C234-C233
\\sim C235-C234
 with sigma of 0.02
 C254-C252 \\sim C252-C250 \\sim C250-C248 \\sim C258-C248 \\sim C258-C256
\\sim C256-C254
 with sigma of 0.02
 C237-C236 \\sim C238-C237 \\sim C239-C238 \\sim C240-C239 \\sim C255-C240
\\sim C255-C236
 with sigma of 0.02
 C243-C242 \\sim C242-C241 \\sim C257-C241 \\sim C257-C245 \\sim C245-C244
\\sim C244-C243
 with sigma of 0.02
 C190-C189 \\sim C191-C190 \\sim C212-C191 \\sim C212-C187 \\sim C188-C187
\\sim C189-C188
 with sigma of 0.02
 C215-C213 \\sim C217-C215 \\sim C219-C217 \\sim C219-C209 \\sim C211-C209
\\sim C213-C211
 with sigma of 0.02
 C206-C205 \\sim C205-C204 \\sim C204-C203 \\sim C203-C202 \\sim C218-C202
\\sim C218-C206
 with sigma of 0.02
 C30-C29 \\sim C29-C28 \\sim C28-C27 \\sim C27-C26 \\sim C55-C26 \\sim C55-C30
 with sigma of 0.02
 C32-C31 \\sim C33-C32 \\sim C34-C33 \\sim C35-C34 \\sim C57-C35 \\sim C57-C31
 with sigma of 0.02
 C42-C41 \\sim C43-C42 \\sim C44-C43 \\sim C45-C44 \\sim C61-C45 \\sim C61-C41
 with sigma of 0.02
 C47-C46 \\sim C48-C47 \\sim C49-C48 \\sim C50-C49 \\sim C63-C50 \\sim C63-C46
 with sigma of 0.02
 C62-C60 \\sim C62-C53 \\sim C54-C53 \\sim C56-C54 \\sim C58-C56 \\sim C60-C58
 with sigma of 0.02
 C60-C58 \\sim C62-C60 \\sim C62-C53 \\sim C54-C53 \\sim C56-C54 \\sim C58-C56
 with sigma of 0.02
 C69-C68 \\sim C94-C69 \\sim C94-C65 \\sim C66-C65 \\sim C67-C66 \\sim C68-C67
 with sigma of 0.02
 C71-C70 \\sim C72-C71 \\sim C73-C72 \\sim C74-C73 \\sim C96-C74 \\sim C96-C70
 with sigma of 0.02
 C77-C76 \\sim C76-C75 \\sim C98-C75 \\sim C98-C79 \\sim C79-C78 \\sim C78-C77
 with sigma of 0.02
 C82-C81 \\sim C83-C82 \\sim C84-C83 \\sim C84-C100 \\sim C80-C100 \\sim C81-C80
 with sigma of 0.02
 C89-C102 \\sim C89-C86 \\sim C87-C86 \\sim C88-C87 \\sim C88-C85 \\sim C85-C102
 with sigma of 0.02
 C99-C97 \\sim C99-C101 \\sim C92-C101 \\sim C93-C92 \\sim C95-C93 \\sim C97-C95
 with sigma of 0.02
 C133-C104 \\sim C133-C108 \\sim C108-C107 \\sim C107-C106 \\sim C106-C105
\\sim C105-C104
 with sigma of 0.02
 C125-C124 \\sim C141-C124 \\sim C141-C128 \\sim C128-C127 \\sim C127-C126
\\sim C126-C125
 with sigma of 0.02
 C140-C138 \\sim C138-C136 \\sim C136-C134 \\sim C134-C132 \\sim C132-C131
\\sim C140-C131
 with sigma of 0.02
 C147-C146 \\sim C146-C145 \\sim C145-C144 \\sim C144-C143 \\sim C171-C143
\\sim C171-C147
 with sigma of 0.02
 C149-C148 \\sim C150-C149 \\sim C151-C150 \\sim C152-C151 \\sim C173-C152
\\sim C173-C148
 with sigma of 0.02
 C210-C182 \\sim C210-C186 \\sim C186-C185 \\sim C185-C184 \\sim C184-C183
\\sim C183-C182
 with sigma of 0.02
 C198-C197 \\sim C216-C197 \\sim C216-C201 \\sim C201-C200 \\sim C200-C199
\\sim C199-C198
 with sigma of 0.02
 C120-C119 \\sim C121-C120 \\sim C122-C121 \\sim C123-C122 \\sim C139-C123
\\sim C139-C119
 with sigma of 0.02
 C137-C136 \\sim C139-C138 \\sim C141-C140 \\sim C131-C130 \\sim C133-C132
\\sim C135-C134
 with sigma of 0.02
 C114-C113 \\sim C119-C118
 with sigma of 0.02
 C211-C210 \\sim C213-C212
 with sigma of 0.02
 C213-C212 \\sim C215-C214 \\sim C217-C216 \\sim C219-C218
 with sigma of 0.02
 C207-C206 \\sim C182-C181
 with sigma of 0.02
3. Restrained planarity
 C38, C39, C40, C59, C36, C37
 with sigma of 0.1
 C157, C153, C175, C154, C155, C156
 with sigma of 0.1
 C158, C159, C161, C162, C177, C160
 with sigma of 0.1
 C163, C164, C165, C166, C167, C179
 with sigma of 0.1
 C174, C176, C178, C180, C170, C172
 with sigma of 0.1
 C2, C3, C4, C5, C6, C1
 with sigma of 0.1
 C189, C190, C191, C212, C187, C188
 with sigma of 0.1
 C215, C217, C219, C209, C211, C213
 with sigma of 0.1
 C36, C57, C35, C34
 with sigma of 0.1
 C57, C35, C34, C33, C32, C31
 with sigma of 0.1
 C47, C46, C63, C50, C49, C48
 with sigma of 0.1
 C62, C53, C54, C56, C58, C60
 with sigma of 0.1
 C62, C53, C54, C56, C58, C60
 with sigma of 0.1
 C85, C102, C102, C89
 with sigma of 0.1
 C108, C133, C104, C105, C106, C107
 with sigma of 0.1
 C132, C131, C140, C138, C136, C134
 with sigma of 0.1
 C151, C150, C149, C148, C173, C152
 with sigma of 0.1
 C198, C197, C216, C201, C200, C199
 with sigma of 0.1
 C121, C122, C123, C139, C119, C120
 with sigma of 0.1
4. Rigid bond restraints
 C122, C1, C6, C2, C10, C5, C7, C3, C13, C9, C11, C4, C22, C8, C24, C16, C12,
 C14, C64, C90, C19, C21, C23, C51, C25, C15, C17, C103, C129, C65, C91, C85,
 C18, C20, C220, C246, C50, C52, C26, C142, C168, C130, C104, C128, C66, C94,
 C92, C102, C88, C181, C207, C221, C247, C245, C63, C49, C53, C27, C55, C143,
 C169, C167, C131, C133, C105, C141, C127, C67, C69, C93, C101, C89, C87, C182,
 C208, C206, C222, C249, C248, C244, C257, C46, C62, C48, C54, C28, C30, C144,
 C171, C170, C166, C179, C132, C140, C108, C106, C124, C126, C68, C70, C95, C99,
  C84, C86, C183, C210, C209, C205, C218, C223, C225, C250, C258, C243, C241,
 C45, C47, C60, C56, C29, C31, C145, C147, C172, C180, C165, C163, C134, C138,
 C109, C107, C123, C125, C71, C96, C97, C100, C83, C184, C186, C211, C219, C204,
  C202, C224, C226, C252, C256, C242, C240, C44, C61, C58, C57, C32, C146, C148,
  C174, C178, C164, C162, C135, C136, C139, C110, C72, C74, C98, C80, C82, C185,
  C187, C213, C217, C203, C201, C227, C251, C254, C255, C239, C43, C41, C59,
 C35, C33, C173, C149, C176, C177, C161, C113, C137, C119, C111, C121, C73, C75,
  C79, C81, C212, C188, C215, C216, C200, C228, C230, C253, C236, C238, C42,
 C40, C36, C34, C152, C150, C175, C158, C160, C112, C114, C118, C120, C76, C78,
 C191, C189, C214, C197, C199, C229, C231, C235, C237, C39, C37, C151, C153,
 C157, C159, C115, C117, C77, C190, C192, C196, C198, C232, C234, C38, C154,
 C156, C116, C193, C195, C233, C155, C194
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C239) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C237) \\sim Ueq, Uanis(C161) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C233)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C195) = Uanis(C194) = Uanis(C193) = Uanis(C192) = Uanis(C214)
Uanis(C195) = Uanis(C196)
Uanis(C37) = Uanis(C36) = Uanis(C59) = Uanis(C40) = Uanis(C39) = Uanis(C38)
Uanis(C191) = Uanis(C190) = Uanis(C189) = Uanis(C188) = Uanis(C187) =
Uanis(C212)
Uanis(C139) = Uanis(C138)
Uanis(C113) = Uanis(C135) = Uanis(C109) = Uanis(C110) = Uanis(C111) =
Uanis(C112)
Uanis(C115) = Uanis(C114) = Uanis(C137) = Uanis(C118) = Uanis(C117) =
Uanis(C116)
Uanis(C122) = Uanis(C123) = Uanis(C139) = Uanis(C119) = Uanis(C120) =
Uanis(C121)
Uanis(C57) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35)
6.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C29(H29), C38(H38), C39(H39), C37(H37), C44(H44),
 C43(H43), C42(H42), C47(H47), C49(H49), C48(H48), C34(H34), C33(H33), C32(H32),
  C66(H66), C67(H67), C68(H68), C71(H71), C72(H72), C73(H73), C76(H76),
 C77(H77), C78(H78), C81(H81), C82(H82), C83(H83), C86(H86), C87(H87), C88(H88),
  C111(H111), C112(H112), C110(H110), C122(H122), C121(H121), C120(H120),
 C107(H107), C106(H106), C105(H105), C117(H117), C116(H116), C115(H115),
 C125(H125), C126(H126), C127(H127), C146(H146), C145(H145), C144(H144),
 C150(H150), C151(H151), C149(H149), C156(H156), C155(H155), C154(H154),
 C161(H161), C160(H160), C159(H159), C164(H164), C165(H165), C166(H166),
 C185(H185), C184(H184), C183(H183), C189(H189), C190(H190), C188(H188),
 C200(H200), C199(H199), C198(H198), C205(H205), C204(H204), C203(H203),
 C195(H195), C194(H194), C193(H193), C222(H222), C223(H223), C224(H224),
 C227(H227), C228(H228), C229(H229), C232(H232), C233(H233), C234(H234),
 C237(H237), C238(H238), C239(H239), C242(H242), C243(H243), C244(H244)
6.b Fitted hexagon refined as free rotating group:
 C38(C39,C40,C59,C36,C37), C111(C112,C113,C135,C109,C110), C119(C139,C123,C122,
 C121,C120), C137(C118,C117,C116,C115,C114), C197(C216,C201,C200,C199,C198),
 C214(C196,C195,C194,C193,C192)
;
_shelx_res_checksum              35051
_shelx_hkl_checksum              50946
_shelx_shelxl_version_number     2014/7
_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 2.412
_oxdiff_exptl_absorpt_empirical_full_min 0.457