Dibenzannulated <i>peri</i>-acenoacenes from anthanthrene derivatives.
Lirette, Frédéric; Darvish, Ali; Zhou, Zheng; Wei, Zheng; Renn, Lukas; Petrukhina, Marina A.; Weitz, R. Thomas; Morin, Jean-François; Chemical science 14 (2023) 10184–10193; doi:10.1039/d3sc02898d

data_1569754
_publ_section_title
;
 Dibenzannulated <i>peri</i>-acenoacenes from anthanthrene derivatives.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              10184
_journal_page_last               10193
_journal_paper_doi               10.1039/d3sc02898d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C24 H48 Cs O12), C80 H98 Si4, C4H8O'
_chemical_formula_sum            'C132 H202 Cs2 O25 Si4'
_chemical_formula_weight         2567.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-07-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-06-01 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.906(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.770(3)
_cell_length_b                   19.188(4)
_cell_length_c                   25.019(5)
_cell_measurement_reflns_used    9347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.18
_cell_measurement_theta_min      2.30
_cell_volume                     6784(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2018.7-2 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Pilatus1M(CdTe) pixel array detector'
_diffrn_detector_area_resol_mean 30
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APS_15-ID-D xHuber Kappa'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            123258
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        17.254
_diffrn_reflns_theta_max         17.254
_diffrn_reflns_theta_min         0.949
_diffrn_source                   synchrotron
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_type
'Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab'
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.6725
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1232 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.8007.
The \l/2 correction factor is not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.003
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         12080
_refine_ls_number_restraints     2572
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1778
_refine_ls_R_factor_gt           0.1172
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3336
_refine_ls_wR_factor_ref         0.3795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6341
_reflns_number_total             12080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02898d2.cif
_cod_data_source_block           Morin-Cs2-dianion
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569754.cif.
;
_cod_database_code               1569754
_shelx_shelxl_version_number     2018/3
_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
 C50-C4 = C17-C4 = C58-C23 = C58-C38 = C42-C53 = C5-C42
 1.54 with sigma of 0.02
 C36-C61 = C25-C36 = C40-C11 = C46-C11 = C51-C47 = C27-C51
 1.54 with sigma of 0.02
 C61-C25
 2.6 with sigma of 0.02
 C50-C17
 2.6 with sigma of 0.02
 C46-C40
 2.6 with sigma of 0.02
 C53-C5
 2.6 with sigma of 0.02
 C27-C47
 2.6 with sigma of 0.02
 C23-C38
 2.6 with sigma of 0.02
 O13-C49 = O13-C29 = O11-C55 = O11-C60 = O12-C19 = O12-C3 = O10-C13 = O10-C34 =
  O7-C21 = O7-C56 = O9-C54 = O9-C63
 1.43 with sigma of 0.02
 C55-C49 = C29-C63 = C56-C54 = C21-C34 = C13-C3 = C60-C19
 1.54 with sigma of 0.02
 C60-C19 = C55-C49 = C13-C3 = C21-C34 = C56-C54 = C29-C63
 1.54 with sigma of 0.02
 O12-C3 = O12-C19 = O11-C60 = O11-C55 = O13-C49 = O13-C29 = O9-C63 = O9-C54 =
 O7-C56 = O7-C21 = O10-C34 = O10-C13
 1.43 with sigma of 0.02
 C40A-C25A
 4.2 with sigma of 0.02
 Cs2A-Cs2
 0.0005 with sigma of 1
 C63A-C54A
 2.4 with sigma of 0.02
 C51A-C43
 3.1 with sigma of 0.02
 Si2-C11A
 1.88 with sigma of 0.02
 C46A-C11A = C40A-C11A
 1.54 with sigma of 0.02
 C1P-C15A
 1.54 with sigma of 0.02
 O3A-C1P
 1.43 with sigma of 0.02
 C51A-C47A
 1.54 with sigma of 0.02
 C34-C13
 2.4 with sigma of 0.04
 O1-O6 \\sim O6-O5 \\sim O5-O4 \\sim O4-O3 \\sim O3-O2 \\sim O2-O1
 with sigma of 0.02
 O9-O13 \\sim O13-O11 \\sim O11-O12 \\sim O12-O10 \\sim O10-O7 \\sim O7-O9
 with sigma of 0.02
 O12-C60 \\sim O12A-C60A
 with sigma of 0.04
 O11-O10 \\sim O11A-O10A
 with sigma of 0.04
 O12-O9 \\sim O12A-O9A
 with sigma of 0.04
 C63-C54 \\sim C63A-C54A
 with sigma of 0.04
 O9-C29 \\sim O9A-C29A
 with sigma of 0.04
 C34-O7 \\sim C34A-O7A
 with sigma of 0.04
 O13-C49 \\sim O13A-C49A
 with sigma of 0.02
 O13-C29 \\sim O13A-C29A
 with sigma of 0.02
 O7-C54 \\sim O7A-C54A
 with sigma of 0.04
 O12-C3 \\sim O12A-C3A
 with sigma of 0.02
 O12-C19 \\sim O12A-C19A
 with sigma of 0.02
 O12-O7 \\sim O12A-O7A
 with sigma of 0.04
 O11-C55 \\sim O11A-C55A
 with sigma of 0.02
 O11-C49 \\sim O11A-C49A
 with sigma of 0.04
 O11-C60 \\sim O11A-C60A
 with sigma of 0.02
 O11-O7 \\sim O11A-O7A
 with sigma of 0.04
 C49-C55 \\sim C49A-C55A
 with sigma of 0.02
 O9-O10 \\sim O9A-O10A
 with sigma of 0.04
 O9-C63 \\sim O9A-C63A
 with sigma of 0.02
 O9-C54 \\sim O9A-C54A
 with sigma of 0.02
 O10-C21 \\sim O10A-C21A
 with sigma of 0.04
 O10-C34 \\sim O10A-C34A
 with sigma of 0.02
 O10-C13 \\sim O10A-C13A
 with sigma of 0.02
 C63-C29 \\sim C63A-C29A
 with sigma of 0.02
 C3-C13 \\sim C3A-C13A
 with sigma of 0.02
 C34-C21 \\sim C34A-C21A
 with sigma of 0.02
 C19-C60 \\sim C19A-C60A
 with sigma of 0.02
 O12-O11 \\sim O12A-O11A
 with sigma of 0.04
 O12-O10 \\sim O12A-O10A
 with sigma of 0.04
 O12-C13 \\sim O12A-C13A
 with sigma of 0.04
 C21-O7 \\sim C21A-O7A
 with sigma of 0.02
 O7-C56 \\sim O7A-C56A
 with sigma of 0.02
 O11-O9 \\sim O11A-O9A
 with sigma of 0.04
 O11-C19 \\sim O11A-C19A
 with sigma of 0.04
 C49-C29 \\sim C49A-C29A
 with sigma of 0.04
 C54-C56 \\sim C54A-C56A
 with sigma of 0.02
 O9-O7 \\sim O9A-O7A
 with sigma of 0.04
 O9-C56 \\sim O9A-C56A
 with sigma of 0.04
 C55-C60 \\sim C55A-C60A
 with sigma of 0.04
 O10-C3 \\sim O10A-C3A
 with sigma of 0.04
 O10-O7 \\sim O10A-O7A
 with sigma of 0.04
 C3-C19 \\sim C3A-C19A
 with sigma of 0.04
 C34-C13 \\sim C34A-C13A
 with sigma of 0.04
 C21-C56 \\sim C21A-C56A
 with sigma of 0.04
 O13-O12 \\sim O13A-O12A
 with sigma of 0.04
 O13-O11 \\sim O13A-O11A
 with sigma of 0.04
 O13-O9 \\sim O13A-O9A
 with sigma of 0.04
 O13-C55 \\sim O13A-C55A
 with sigma of 0.04
 O13-O10 \\sim O13A-O10A
 with sigma of 0.04
 O13-C63 \\sim O13A-C63A
 with sigma of 0.04
 O13-O7 \\sim O13A-O7A
 with sigma of 0.04
 Si2-C47 \\sim Si2-C47A
 with sigma of 0.04
 C40-C46 \\sim C40A-C46A
 with sigma of 0.04
 Si2-C40 \\sim Si2-C40A
 with sigma of 0.04
 Si2-C25 \\sim Si2-C25A
 with sigma of 0.04
 C47-C27 \\sim C47A-C27A
 with sigma of 0.04
 Si2-C11 \\sim Si2-C11A
 with sigma of 0.02
 C47-C51 \\sim C47A-C51A
 with sigma of 0.02
 Si2-C61 \\sim Si2-C61A
 with sigma of 0.04
 C51-C27 \\sim C51A-C27A
 with sigma of 0.02
 Si2-C46 \\sim Si2-C46A
 with sigma of 0.04
 Si2-C27 \\sim Si2-C27A
 with sigma of 0.04
 C61-C25 \\sim C61A-C25A
 with sigma of 0.04
 C61-C36 \\sim C61A-C36A
 with sigma of 0.02
 C36-C25 \\sim C36A-C25A
 with sigma of 0.02
 C11-C40 \\sim C11A-C40A
 with sigma of 0.02
 C11-C46 \\sim C11A-C46A
 with sigma of 0.02
 Si2-C51 \\sim Si2-C51A
 with sigma of 0.02
 Si2-C36 \\sim Si2-C36A
 with sigma of 0.02
 C4-C50 \\sim C4A-C50A
 with sigma of 0.02
 C4-C17 \\sim C4A-C17A
 with sigma of 0.02
 C50-C17 \\sim C50A-C17A
 with sigma of 0.04
 C38-C58 \\sim C38A-C58A
 with sigma of 0.02
 C42-C5 \\sim C42A-C5A
 with sigma of 0.02
 C23-C58 \\sim C23A-C58A
 with sigma of 0.02
 Si1-C42 \\sim Si1-C42A
 with sigma of 0.02
 Si1-C58 \\sim Si1-C58A
 with sigma of 0.02
 C53-C42 \\sim C53A-C42A
 with sigma of 0.02
 C38-C23 \\sim C38A-C23A
 with sigma of 0.04
 Si1-C53 \\sim Si1-C53A
 with sigma of 0.04
 Si1-C38 \\sim Si1-C38A
 with sigma of 0.04
 Si1-C23 \\sim Si1-C23A
 with sigma of 0.04
 Si1-C5 \\sim Si1-C5A
 with sigma of 0.04
 Si1-C50 \\sim Si1-C50A
 with sigma of 0.04
 Si1-C17 \\sim Si1-C17A
 with sigma of 0.04
 C53-C5 \\sim C53A-C5A
 with sigma of 0.04
 Si1-C4 \\sim Si1-C4A
 with sigma of 0.02
 O4-O6 \\sim O4A-O6A
 with sigma of 0.04
 Cs1-O2 \\sim Cs1A-O2A
 with sigma of 0.02
 Cs1-O5 \\sim Cs1A-O5A
 with sigma of 0.02
 O3-C15 \\sim O3A-C15A
 with sigma of 0.04
 Cs1-O6 \\sim Cs1A-O6A
 with sigma of 0.02
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O1-O6 \\sim O1A-O6A
 with sigma of 0.04
 O1-C1H \\sim O1A-C1J
 with sigma of 0.04
 C1C-C1D \\sim C1K-C1L
 with sigma of 0.04
 Cs1-O3 \\sim Cs1A-O3A
 with sigma of 0.02
 Cs1-O4 \\sim Cs1A-O4A
 with sigma of 0.02
 O2-C1A \\sim O2A-C1P
 with sigma of 0.04
 Cs1-O1 \\sim Cs1A-O1A
 with sigma of 0.02
 O2-C9 \\sim O2A-C9A
 with sigma of 0.02
 O1-O4 \\sim O1A-O4A
 with sigma of 0.04
 O2-C15 \\sim O2A-C15A
 with sigma of 0.02
 O2-O6 \\sim O2A-O6A
 with sigma of 0.04
 O2-O4 \\sim O2A-O4A
 with sigma of 0.04
 O3-O5 \\sim O3A-O5A
 with sigma of 0.04
 O4-C1C \\sim O4A-C1K
 with sigma of 0.02
 O4-C1D \\sim O4A-C1L
 with sigma of 0.02
 O5-C1E \\sim O5A-C1N
 with sigma of 0.02
 O6-C1G \\sim O6A-C31
 with sigma of 0.02
 O6-C1H \\sim O6A-C1J
 with sigma of 0.02
 C1E-C1F \\sim C1N-C1O
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.02
 O4-C1E \\sim O4A-C1N
 with sigma of 0.04
 O1-O3 \\sim O1A-O3A
 with sigma of 0.04
 O1-O5 \\sim O1A-O5A
 with sigma of 0.04
 O5-O6 \\sim O5A-O6A
 with sigma of 0.04
 O1-C9 \\sim O1A-C9A
 with sigma of 0.04
 O5-C1G \\sim O5A-C31
 with sigma of 0.04
 O3-C1A \\sim O3A-C1P
 with sigma of 0.02
 O2-O3 \\sim O2A-O3A
 with sigma of 0.04
 O2-O5 \\sim O2A-O5A
 with sigma of 0.04
 O3-C1B \\sim O3A-C1Q
 with sigma of 0.02
 O2-C7 \\sim O2A-C7A
 with sigma of 0.04
 O6-C1I \\sim O6A-C1M
 with sigma of 0.04
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O3-O6 \\sim O3A-O6A
 with sigma of 0.04
 C7-C1I \\sim C7A-C1M
 with sigma of 0.04
 O3-C1C \\sim O3A-C1K
 with sigma of 0.04
 O4-O5 \\sim O4A-O5A
 with sigma of 0.04
 O4-C1B \\sim O4A-C1Q
 with sigma of 0.04
 O5-C1F \\sim O5A-C1O
 with sigma of 0.02
 C1A-C1B \\sim C1P-C1Q
 with sigma of 0.04
 C15-C1A \\sim C15A-C1P
 with sigma of 0.02
 O5-C1D \\sim O5A-C1L
 with sigma of 0.04
 O6-C1F \\sim O6A-C1O
 with sigma of 0.04
 C1B-C1C \\sim C1Q-C1K
 with sigma of 0.02
 C1D-C1E \\sim C1L-C1N
 with sigma of 0.02
 C9-C15 \\sim C9A-C15A
 with sigma of 0.04
 C1F-C1G \\sim C1O-C31
 with sigma of 0.02
 C1H-C1I \\sim C1J-C1M
 with sigma of 0.02
 Cs1-C7 \\sim Cs1A-C7A
 with sigma of 0.04
 Cs1-C9 \\sim Cs1A-C9A
 with sigma of 0.04
 Cs1-C15 \\sim Cs1A-C15A
 with sigma of 0.04
 C1G-C1H \\sim C31-C1J
 with sigma of 0.04
 Cs1-C1A \\sim Cs1A-C1P
 with sigma of 0.04
 Cs1-C1B \\sim Cs1A-C1Q
 with sigma of 0.04
 Cs1-C1C \\sim Cs1A-C1K
 with sigma of 0.04
 Cs1-C1D \\sim Cs1A-C1L
 with sigma of 0.04
 Cs1-C1E \\sim Cs1A-C1N
 with sigma of 0.04
 Cs1-C1F \\sim Cs1A-C1O
 with sigma of 0.04
 Cs1-C1G \\sim Cs1A-C31
 with sigma of 0.04
 Cs1-C1H \\sim Cs1A-C1J
 with sigma of 0.04
 Cs1-C1I \\sim Cs1A-C1M
 with sigma of 0.04
 O1-C7 \\sim O1A-C7A
 with sigma of 0.02
 O1-C1I \\sim O1A-C1M
 with sigma of 0.02
 C11A-C36A \\sim C36A-C51A \\sim C51A-C11A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C60A \\sim O11A \\sim C19A \\sim C55A \\sim O12A \\sim O10A \\sim O7A \\sim O9A
\\sim C49A \\sim C3A \\sim C34A \\sim C13A \\sim C21A \\sim C56A \\sim C63A
\\sim C54A \\sim O13A \\sim C29A \\sim O12 \\sim O11 \\sim O10 \\sim O7 \\sim
O9 \\sim O13 \\sim C3 \\sim C19 \\sim C55 \\sim C60 \\sim C34 \\sim C13 \\sim
C21 \\sim C56 \\sim C63 \\sim C54 \\sim C49 \\sim C29: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim O6 \\sim O1 \\sim C9 \\sim C15 \\sim C1G \\sim C1H \\sim C7 \\sim C1I
\\sim C1A \\sim C1F \\sim O3 \\sim O5 \\sim C1B \\sim C1E \\sim C1C \\sim C1D
\\sim O4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Si2 \\sim C47 \\sim C51 \\sim C61 \\sim C36 \\sim C11 \\sim C40 \\sim C46 \\sim
C25 \\sim C27 \\sim C47A \\sim C51A \\sim C61A \\sim C36A \\sim C11A \\sim C40A
\\sim C46A \\sim C25A \\sim C27A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Si1 \\sim C53 \\sim C4 \\sim C38 \\sim C42 \\sim C23 \\sim C5 \\sim C50 \\sim
C58 \\sim C17 \\sim C53A \\sim C4A \\sim C38A \\sim C42A \\sim C23A \\sim C5A
\\sim C50A \\sim C58A \\sim C17A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim C7 \\sim C9 \\sim C15
\\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G \\sim C1H
\\sim C1I \\sim C7A \\sim O6A \\sim O4A \\sim O2A \\sim O1A \\sim O5A \\sim O3A
\\sim C31 \\sim C1J \\sim C1K \\sim C1L \\sim C9A \\sim C15A \\sim C1M \\sim
C1N \\sim C1O \\sim C1P \\sim C1Q: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C19A, C60A, O11A, C55A, O12A, O10A, O7A, O9A, C49A, C3A, C34A, C13A, C21A,
 C56A, C63A, C54A, O13A, C29A, O11, O12, O10, O7, O9, O13, C3, C19, C55, C60,
 C34, C13, C21, C56, C63, C54, C49, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, Cs1, O6, O1, C9, C15, C1G, C1H, C7, C1I, C1A, C1F, O3, O5, C1B, C1E, C1C,
 C1D, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si2, C47, C51, C61, C36, C11, C40, C46, C25, C27, C47A, C51A, C61A, C36A,
 C11A, C40A, C46A, C25A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si1, C53, C4, C38, C42, C23, C5, C50, C58, C17, C53A, C4A, C38A, C42A, C23A,
 C5A, C50A, C58A, C17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, O2, O3, O4, O5, O6, C7, C9, C15, C1A, C1B, C1C, C1D, C1E, C1F, C1G, C1H,
 C1I, C7A, O6A, O4A, O2A, O1A, O5A, O3A, C31, C1J, C1K, C1L, C9A, C15A, C1M,
 C1N, C1O, C1P, C1Q
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(O12A)=Sof(O11A)=Sof(O10A)=Sof(O7A)=Sof(O9A)=
 Sof(O13A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C55A)=
 Sof(H55C)=Sof(H55D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=
 Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C49A)=
 Sof(H49C)=Sof(H49D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=1-FVAR(1)
 Sof(Cs2A)=0.5*(1-FVAR(2))
 Sof(Cs2)=0.5*FVAR(2)
 Sof(O13)=Sof(O12)=Sof(O11)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(O9)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(O10)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(O7)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C60)=
 Sof(H60A)=Sof(H60B)=FVAR(1)
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C51A)=Sof(H51A)=Sof(C61A)=
 Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C36A)=Sof(H36A)=Sof(C11A)=Sof(H11A)=
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C27A)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=1-FVAR(2)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C51)=Sof(H51)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=Sof(C36)=Sof(H36)=Sof(C11)=Sof(H11)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C4A)=Sof(H4A)=Sof(C38A)=Sof(H38D)=
 Sof(H38E)=Sof(H38F)=Sof(C42A)=Sof(H42A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C50A)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=Sof(C58A)=Sof(H58A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(3)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C4)=Sof(H4)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=Sof(C42)=Sof(H42)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C58)=Sof(H58)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(3)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(O6A)=Sof(O4A)=Sof(O2A)=Sof(O1A)=Sof(O5A)=
 Sof(O3A)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(C1K)=
 Sof(H1KA)=Sof(H1KB)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(C1N)=Sof(H1NA)=
 Sof(H1NB)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(C1Q)=
 Sof(H1QA)=Sof(H1QB)=1-FVAR(4)
 Sof(Cs1A)=0.5*(1-FVAR(5))
 Sof(Cs1)=0.5*FVAR(5)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=
 Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(C1I)=Sof(H1IA)=
 Sof(H1IB)=FVAR(4)
6.a Free rotating group:
 O1(O2,O3,O4,O5,O6,C7,C9,C15,C1A,C1B,C1C,C1D,C1E,C1F,C1G,C1H,C1I)
6.b Ternary CH refined with riding coordinates:
 C51(H51), C4(H4), C36(H36), C11(H11), C42(H42), C58(H58), C51A(H51A),
 C36A(H36A), C11A(H11A), C4A(H4A), C42A(H42A), C58A(H58A)
6.c Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C55(H55A,H55B), C63(H63A,H63B), C3(H3A,H3B), C34(H34A,H34B),
 C19(H19A,H19B), C21(H21A,H21B), C13(H13A,H13B), C54(H54A,H54B), C29(H29A,H29B),
  C56(H56A,H56B), C60(H60A,H60B), C60A(H60C,H60D), C3A(H3AA,H3AB), C19A(H19C,
 H19D), C55A(H55C,H55D), C34A(H34C,H34D), C13A(H13C,H13D), C21A(H21C,H21D),
 C56A(H56C,H56D), C63A(H63C,H63D), C54A(H54C,H54D), C49A(H49C,H49D), C29A(H29C,
 H29D), C7(H7A,H7B), C9(H9A,H9B), C15(H15A,H15B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB), C1F(H1FA,H1FB),
 C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C7A(H7AA,H7AB), C31(H31A,H31B),
  C1J(H1JA,H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C9A(H9AA,H9AB), C15A(H15C,
 H15D), C1M(H1MA,H1MB), C1N(H1NA,H1NB), C1O(H1OA,H1OB), C1P(H1PA,H1PB),
 C1Q(H1QA,H1QB)
6.d Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C5(H5A,H5B,H5C), C47A(H47D,H47E,H47F), C61A(H61D,H61E,
 H61F), C40A(H40D,H40E,H40F), C46A(H46D,H46E,H46F), C25A(H25D,H25E,H25F),
 C27A(H27D,H27E,H27F)
6.e Aromatic/amide H refined with riding coordinates:
 C6(H6), C18(H18), C26(H26), C2(H2), C35(H35), C37(H37), C39(H39)
6.f Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C53(H53A,H53B,H53C), C61(H61A,H61B,H61C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C23(H23A,H23B,H23C), C46(H46A,H46B,H46C), C50(H50A,
 H50B,H50C), C27(H27A,H27B,H27C), C17(H17A,H17B,H17C), C53A(H53D,H53E,H53F),
 C38A(H38D,H38E,H38F), C23A(H23D,H23E,H23F), C5A(H5AA,H5AB,H5AC), C50A(H50D,
 H50E,H50F), C17A(H17D,H17E,H17F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              33996
_shelx_fab_checksum              85524
_olex2_submission_special_instructions 'No special instructions were received'