Alkyl-substituted bis(4-((9H-fluoren-9-ylidene)methyl)phenyl)thiophenes: weakening of intermolecular interactions and additive-assisted crystallization
Sonina, Alina A.; Becker, Christina S.; Kuimov, Anatoly D.; Shundrina, Inna K.; Komarov, Vladislav Yu.; Kazantsev, Maxim S.; CrystEngComm 23 (2021) 2654–2664; doi:10.1039/D0CE01794A

data_7242322
_publ_section_title
;
 Alkyl-substituted bis(4-((9H-fluoren-9-ylidene)methyl)phenyl)thiophenes:
 weakening of intermolecular interactions and additive-assisted
 crystallization
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2654
_journal_page_last               2664
_journal_paper_doi               10.1039/D0CE01794A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C38.827 H45.418 S0.533, C36.755 H45.686 S0.467'
_chemical_formula_sum            'C76 H92 S'
_chemical_formula_weight         1037.55
_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             2021-01-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-27 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.715(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6172(4)
_cell_length_b                   56.654(4)
_cell_length_c                   19.3396(13)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      38.05
_cell_measurement_theta_min      2.41
_cell_volume                     6151.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
 Data collection was performed in XRD Facility of NIIC SB RAS.
 Sample code k753antrcnc313tol_80k.
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, PHOTON-III CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30250
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        40.140
_diffrn_reflns_theta_max         40.140
_diffrn_reflns_theta_min         2.415
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8506.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       plank
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         3766
_refine_ls_number_restraints     881
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.1573
_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^)+(0.5500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4883
_refine_ls_wR_factor_ref         0.5528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2597
_reflns_number_total             3766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01794a2.cif
_cod_data_source_block           C8-BFMPT_80K
_cod_depositor_comments
'Adding full bibliography for 7242319--7242322.cif.'
_cod_database_code               7242322
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.902
_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
 C15_11-C17_11 = C17_11-C18_11 = C18_11-C19_11 = C19_11-C1A_11 = C1A_11-C1B_11
 = C1B_11-C1C_11 = C1C_11-C1D_11 = C1D_11-C1E_11
 C15_12-C17_12 = C17_12-C18_12 = C18_12-C19_12 = C19_12-C1A_12 = C1A_12-C1B_12
 = C1B_12-C1C_12 = C1C_12-C1D_12 = C1D_12-C1E_12
 C15_21-C17_21 = C17_21-C18_21 = C18_21-C19_21 = C19_21-C1A_21 = C1A_21-C1B_21
 = C1B_21-C1C_21 = C1C_21-C1D_21 = C1D_21-C1E_21
 C15_22-C17_22 = C17_22-C18_22 = C18_22-C19_22 = C19_22-C1A_22 = C1A_22-C1B_22
 = C1B_22-C1C_22 = C1C_22-C1D_22 = C1D_22-C1E_22
 1.54 with sigma of 0.001
 C25_11-C27_11 = C27_11-C28_11 = C28_11-C29_11 = C29_11-C2A_11 = C2A_11-C2B_11
 = C2B_11-C2C_11 = C2C_11-C2D_11 = C2D_11-C2E_11
 C25_12-C27_12 = C27_12-C28_12 = C28_12-C29_12 = C29_12-C2A_12 = C2A_12-C2B_12
 = C2B_12-C2C_12 = C2C_12-C2D_12 = C2D_12-C2E_12
 C25_21-C27_21 = C27_21-C28_21 = C28_21-C29_21 = C29_21-C2A_21 = C2A_21-C2B_21
 = C2B_21-C2C_21 = C2C_21-C2D_21 = C2D_21-C2E_21
 C25_22-C27_22 = C27_22-C28_22 = C28_22-C29_22 = C29_22-C2A_22 = C2A_22-C2B_22
 = C2B_22-C2C_22 = C2C_22-C2D_22 = C2D_22-C2E_22
 1.54 with sigma of 0.001
 C15_11-C18_11 = C17_11-C19_11 = C18_11-C1A_11 = C19_11-C1B_11 = C1A_11-C1C_11
 = C1B_11-C1D_11 = C1C_11-C1E_11
 C15_12-C18_12 = C17_12-C19_12 = C18_12-C1A_12 = C19_12-C1B_12 = C1A_12-C1C_12
 = C1B_12-C1D_12 = C1C_12-C1E_12
 C15_21-C18_21 = C17_21-C19_21 = C18_21-C1A_21 = C19_21-C1B_21 = C1A_21-C1C_21
 = C1B_21-C1D_21 = C1C_21-C1E_21
 C15_22-C18_22 = C17_22-C19_22 = C18_22-C1A_22 = C19_22-C1B_22 = C1A_22-C1C_22
 = C1B_22-C1D_22 = C1C_22-C1E_22
 2.52 with sigma of 0.002
 C25_11-C28_11 = C27_11-C29_11 = C28_11-C2A_11 = C29_11-C2B_11 = C2A_11-C2C_11
 = C2B_11-C2D_11 = C2C_11-C2E_11
 C25_12-C28_12 = C27_12-C29_12 = C28_12-C2A_12 = C29_12-C2B_12 = C2A_12-C2C_12
 = C2B_12-C2D_12 = C2C_12-C2E_12
 C25_21-C28_21 = C27_21-C29_21 = C28_21-C2A_21 = C29_21-C2B_21 = C2A_21-C2C_21
 = C2B_21-C2D_21 = C2C_21-C2E_21
 C25_22-C28_22 = C27_22-C29_22 = C28_22-C2A_22 = C29_22-C2B_22 = C2A_22-C2C_22
 = C2B_22-C2D_22 = C2C_22-C2E_22
 2.52 with sigma of 0.002
 S1'_10-C2'_10 \\sim S1'_10-C5'_10
 S1'_20-C2'_20 \\sim S1'_20-C5'_20
 with sigma of 0.02
 C2'_10-C3'_10 \\sim C4'_10-C5'_10
 C2'_20-C3'_20 \\sim C4'_20-C5'_20
 with sigma of 0.02
 C3'_10-C4'_10
 C3'_20-C4'_20
 with sigma of 0.02
 C11'_10-C12'_10 \\sim C21'_10-C22'_10
 C11'_20-C12'_20 \\sim C21'_20-C22'_20
 with sigma of 0.02
 C13'_10-C12'_10 \\sim C23'_10-C22'_10
 C13'_20-C12'_20 \\sim C23'_20-C22'_20
 with sigma of 0.02
 C13'_10-C14'_10 \\sim C23'_10-C24'_10
 C13'_20-C14'_20 \\sim C23'_20-C24'_20
 with sigma of 0.02
 C15'_10-C14'_10 \\sim C25'_10-C24'_10
 C15'_20-C14'_20 \\sim C25'_20-C24'_20
 with sigma of 0.02
 C15'_10-C16'_10 \\sim C25'_10-C26'_10
 C15'_20-C16'_20 \\sim C25'_20-C26'_20
 with sigma of 0.02
 C11'_10-C16'_10 \\sim C21'_10-C26'_10
 C11'_20-C16'_20 \\sim C21'_20-C26'_20
 with sigma of 0.02
 C11'_10-C13'_10 \\sim C11'_10-C15'_10 \\sim C21'_10-C23'_10 \\sim
C21'_10-C25'_10
 C11'_20-C13'_20 \\sim C11'_20-C15'_20 \\sim C21'_20-C23'_20 \\sim
C21'_20-C25'_20
 with sigma of 0.02
 C14'_10-C12'_10 \\sim C14'_10-C16'_10 \\sim C24'_10-C22'_10 \\sim
C24'_10-C26'_10
 C14'_20-C12'_20 \\sim C14'_20-C16'_20 \\sim C24'_20-C22'_20 \\sim
C24'_20-C26'_20
 with sigma of 0.02
 C11'_10-C14'_10 \\sim C21'_10-C24'_10
 C11'_20-C14'_20 \\sim C21'_20-C24'_20
 with sigma of 0.02
 C12'_10-C15'_10 \\sim C22'_10-C25'_10
 C12'_20-C15'_20 \\sim C22'_20-C25'_20
 with sigma of 0.02
 C12'_10-C16'_10 \\sim C22'_10-C26'_10
 C12'_20-C16'_20 \\sim C22'_20-C26'_20
 with sigma of 0.02
 C13'_10-C15'_10 \\sim C23'_10-C25'_10
 C13'_20-C15'_20 \\sim C23'_20-C25'_20
 with sigma of 0.02
 C13'_10-C16'_10 \\sim C23'_10-C26'_10
 C13'_20-C16'_20 \\sim C23'_20-C26'_20
 with sigma of 0.02
 C1_11-C2_11
 C1_12-C2_12
 C1_21-C2_21
 C1_22-C2_22
 with sigma of 0.02
 C12_11-C22_11
 C12_12-C22_12
 C12_21-C22_21
 C12_22-C22_22
 with sigma of 0.02
 C2_11-C11_11 \\sim C2_11-C21_11
 C2_12-C11_12 \\sim C2_12-C21_12
 C2_21-C11_21 \\sim C2_21-C21_21
 C2_22-C11_22 \\sim C2_22-C21_22
 with sigma of 0.02
 C11_11-C12_11 \\sim C21_11-C22_11
 C11_12-C12_12 \\sim C21_12-C22_12
 C11_21-C12_21 \\sim C21_21-C22_21
 C11_22-C12_22 \\sim C21_22-C22_22
 with sigma of 0.02
 C13_11-C12_11 \\sim C23_11-C22_11
 C13_12-C12_12 \\sim C23_12-C22_12
 C13_21-C12_21 \\sim C23_21-C22_21
 C13_22-C12_22 \\sim C23_22-C22_22
 with sigma of 0.02
 C13_11-C14_11 \\sim C23_11-C24_11
 C13_12-C14_12 \\sim C23_12-C24_12
 C13_21-C14_21 \\sim C23_21-C24_21
 C13_22-C14_22 \\sim C23_22-C24_22
 with sigma of 0.02
 C15_11-C14_11 \\sim C25_11-C24_11
 C15_12-C14_12 \\sim C25_12-C24_12
 C15_21-C14_21 \\sim C25_21-C24_21
 C15_22-C14_22 \\sim C25_22-C24_22
 with sigma of 0.02
 C15_11-C16_11 \\sim C25_11-C26_11
 C15_12-C16_12 \\sim C25_12-C26_12
 C15_21-C16_21 \\sim C25_21-C26_21
 C15_22-C16_22 \\sim C25_22-C26_22
 with sigma of 0.02
 C11_11-C16_11 \\sim C21_11-C26_11
 C11_12-C16_12 \\sim C21_12-C26_12
 C11_21-C16_21 \\sim C21_21-C26_21
 C11_22-C16_22 \\sim C21_22-C26_22
 with sigma of 0.02
 C2_11-C12_11 \\sim C2_11-C22_11
 C2_12-C12_12 \\sim C2_12-C22_12
 C2_21-C12_21 \\sim C2_21-C22_21
 C2_22-C12_22 \\sim C2_22-C22_22
 with sigma of 0.02
 C11_11-C22_11 \\sim C21_11-C12_11
 C11_12-C22_12 \\sim C21_12-C12_12
 C11_21-C22_21 \\sim C21_21-C12_21
 C11_22-C22_22 \\sim C21_22-C12_22
 with sigma of 0.02
 C11_11-C21_11
 C11_12-C21_12
 C11_21-C21_21
 C11_22-C21_22
 with sigma of 0.02
 C11_11-C13_11 \\sim C21_11-C23_11
 C11_12-C13_12 \\sim C21_12-C23_12
 C11_21-C13_21 \\sim C21_21-C23_21
 C11_22-C13_22 \\sim C21_22-C23_22
 with sigma of 0.02
 C11_11-C14_11 \\sim C21_11-C24_11
 C11_12-C14_12 \\sim C21_12-C24_12
 C11_21-C14_21 \\sim C21_21-C24_21
 C11_22-C14_22 \\sim C21_22-C24_22
 with sigma of 0.02
 C11_11-C15_11 \\sim C21_11-C25_11
 C11_12-C15_12 \\sim C21_12-C25_12
 C11_21-C15_21 \\sim C21_21-C25_21
 C11_22-C15_22 \\sim C21_22-C25_22
 with sigma of 0.02
 C12_11-C14_11 \\sim C22_11-C24_11
 C12_12-C14_12 \\sim C22_12-C24_12
 C12_21-C14_21 \\sim C22_21-C24_21
 C12_22-C14_22 \\sim C22_22-C24_22
 with sigma of 0.02
 C12_11-C15_11 \\sim C22_11-C25_11
 C12_12-C15_12 \\sim C22_12-C25_12
 C12_21-C15_21 \\sim C22_21-C25_21
 C12_22-C15_22 \\sim C22_22-C25_22
 with sigma of 0.02
 C12_11-C16_11 \\sim C22_11-C26_11
 C12_12-C16_12 \\sim C22_12-C26_12
 C12_21-C16_21 \\sim C22_21-C26_21
 C12_22-C16_22 \\sim C22_22-C26_22
 with sigma of 0.02
 C13_11-C15_11 \\sim C23_11-C25_11
 C13_12-C15_12 \\sim C23_12-C25_12
 C13_21-C15_21 \\sim C23_21-C25_21
 C13_22-C15_22 \\sim C23_22-C25_22
 with sigma of 0.02
 C13_11-C16_11 \\sim C23_11-C26_11
 C13_12-C16_12 \\sim C23_12-C26_12
 C13_21-C16_21 \\sim C23_21-C26_21
 C13_22-C16_22 \\sim C23_22-C26_22
 with sigma of 0.02
 C14_11-C16_11 \\sim C24_11-C26_11
 C14_12-C16_12 \\sim C24_12-C26_12
 C14_21-C16_21 \\sim C24_21-C26_21
 C14_22-C16_22 \\sim C24_22-C26_22
 with sigma of 0.02
3. Restrained planarity
 C11'_10, C12'_10, C13'_10, C14'_10, C15'_10, C16'_10
 C11'_20, C12'_20, C13'_20, C14'_20, C15'_20, C16'_20
 with sigma of 0.1
 C21'_10, C22'_10, C23'_10, C24'_10, C25'_10, C26'_10
 C21'_20, C22'_20, C23'_20, C24'_20, C25'_20, C26'_20
 with sigma of 0.1
 S1'_10, C2'_10, C3'_10, C4'_10, C5'_10
 S1'_20, C2'_20, C3'_20, C4'_20, C5'_20
 with sigma of 0.1
 C11_11, C12_11, C13_11, C14_11, C15_11, C16_11
 C11_12, C12_12, C13_12, C14_12, C15_12, C16_12
 C11_21, C12_21, C13_21, C14_21, C15_21, C16_21
 C11_22, C12_22, C13_22, C14_22, C15_22, C16_22
 with sigma of 0.1
 C21_11, C22_11, C23_11, C24_11, C25_11, C26_11
 C21_12, C22_12, C23_12, C24_12, C25_12, C26_12
 C21_21, C22_21, C23_21, C24_21, C25_21, C26_21
 C21_22, C22_22, C23_22, C24_22, C25_22, C26_22
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C15_11 \\sim C17_11 \\sim C18_11 \\sim C19_11 \\sim C1A_11 \\sim C1B_11 \\sim
C1C_11 \\sim C1D_11 \\sim C1E_11 \\sim C15_12 \\sim C17_12 \\sim C18_12 \\sim
C19_12 \\sim C1A_12 \\sim C1B_12 \\sim C1C_12 \\sim C1D_12 \\sim C1E_12 \\sim
C15_21 \\sim C17_21 \\sim C18_21 \\sim C19_21 \\sim C1A_21 \\sim C1B_21 \\sim
C1C_21 \\sim C1D_21 \\sim C1E_21 \\sim C15_22 \\sim C17_22 \\sim C18_22 \\sim
C19_22 \\sim C1A_22 \\sim C1B_22 \\sim C1C_22 \\sim C1D_22 \\sim C1E_22: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C25_11 \\sim C27_11 \\sim C28_11 \\sim C29_11 \\sim C2A_11 \\sim C2B_11 \\sim
C2C_11 \\sim C2D_11 \\sim C2E_11 \\sim C25_12 \\sim C27_12 \\sim C28_12 \\sim
C29_12 \\sim C2A_12 \\sim C2B_12 \\sim C2C_12 \\sim C2D_12 \\sim C2E_12 \\sim
C25_21 \\sim C27_21 \\sim C28_21 \\sim C29_21 \\sim C2A_21 \\sim C2B_21 \\sim
C2C_21 \\sim C2D_21 \\sim C2E_21 \\sim C25_22 \\sim C27_22 \\sim C28_22 \\sim
C29_22 \\sim C2A_22 \\sim C2B_22 \\sim C2C_22 \\sim C2D_22 \\sim C2E_22: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C19_11) = Uiso(C19_21)
Uiso(C27_11) = Uiso(C27_21)
Uiso(C28_11) = Uiso(C28_21)
Uiso(C29_11) = Uiso(C29_21)
Uiso(C2A_11) = Uiso(C2A_21)
Uiso(C2B_11) = Uiso(C2B_21)
Uiso(C2C_11) = Uiso(C2C_21)
Uiso(C2D_11) = Uiso(C2D_21)
Uiso(C2E_11) = Uiso(C2E_21)
Uiso(C1B_12) = Uiso(C1A_22)
Uiso(C1E_12) = Uiso(C1C_22)
Uiso(C2E_12) = Uiso(C2E_22)
5. Others
 Sof(S1')=Sof(C2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(C11')=
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=
 Sof(C16')=Sof(H16')=Sof(C21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=
 Sof(C24')=Sof(C25')=Sof(H25')=Sof(C26')=Sof(H26')=Sof(C1)=Sof(H1)=Sof(C2)=
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C21)=Sof(C22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=1-FVAR(1)
 Sof(S1')=Sof(C2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(C11')=
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=
 Sof(C16')=Sof(H16')=Sof(C21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=
 Sof(C24')=Sof(C25')=Sof(H25')=Sof(C26')=Sof(H26')=Sof(C1)=Sof(H1)=Sof(C2)=
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C21)=Sof(C22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=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(H1EC)=1-FVAR(2)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=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(H1EC)=FVAR(2)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=1-FVAR(3)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=FVAR(3)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=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(H1EC)=FVAR(4)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=FVAR(5)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=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(H1EC)=FVAR(6)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB)
6.b Me refined with riding coordinates:
 C1E(H1EA,H1EB,H1EC), C2E(H2EA,H2EB,H2EC), C1E(H1EA,H1EB,H1EC), C2E(H2EA,H2EB,
 H2EC), C1E(H1EA,H1EB,H1EC), C2E(H2EA,H2EB,H2EC), C1E(H1EA,H1EB,H1EC), C2E(H2EA,
 H2EB,H2EC)
6.c Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C4'(H4'), C12'(H12'), C13'(H13'), C15'(H15'), C16'(H16'),
 C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26'), C1(H1), C13(H13), C14(H14),
 C16(H16), C23(H23), C24(H24), C26(H26), C1(H1), C13(H13), C14(H14), C16(H16),
 C23(H23), C24(H24), C26(H26), C3'(H3'), C4'(H4'), C12'(H12'), C13'(H13'),
 C15'(H15'), C16'(H16'), C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26'), C1(H1),
  C13(H13), C14(H14), C16(H16), C23(H23), C24(H24), C26(H26), C1(H1), C13(H13),
 C14(H14), C16(H16), C23(H23), C24(H24), C26(H26)
;
_shelx_res_checksum              13597
_shelx_hkl_checksum              13531
_olex2_submission_special_instructions 'No special instructions were received'