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_7242321
_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_absolute_configuration ad
_chemical_formula_moiety         '1(C52 H44 S)'
_chemical_formula_sum            'C52 H44 S'
_chemical_formula_weight         700.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                 90.6940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5329(4)
_cell_length_b                   9.1211(2)
_cell_length_c                   24.9977(6)
_cell_measurement_reflns_used    8862
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      46.12
_cell_measurement_theta_min      2.67
_cell_volume                     3769.33(15)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
 Data collection was performed in XRD Facility of NIIC SB RAS.
 Sample code k787c307_80k.
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_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  0.0880
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41901
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        42.079
_diffrn_reflns_theta_max         42.079
_diffrn_reflns_theta_min         1.767
_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    1.027
_exptl_absorpt_correction_T_max  0.7493
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8568.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       plank
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 1399 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         5183
_refine_ls_number_restraints     3015
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0710
_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^)+(0.1188P)^2^+3.8444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2066
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3898
_reflns_number_total             5183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01794a2.cif
_cod_data_source_block           C2-BFMPT_80K
_cod_depositor_comments
'Adding full bibliography for 7242319--7242322.cif.'
_cod_database_code               7242321
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.856
_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 = C25_11-C27_11 = C27_11-C28_11
 C15_12-C17_12 = C17_12-C18_12 = C25_12-C27_12 = C27_12-C28_12
 C15_21-C17_21 = C17_21-C18_21 = C25_21-C27_21 = C27_21-C28_21
 C15_22-C17_22 = C17_22-C18_22 = C25_22-C27_22 = C27_22-C28_22
 C15_31-C17_31 = C17_31-C18_31 = C25_31-C27_31 = C27_31-C28_31
 C15_32-C17_32 = C17_32-C18_32 = C25_32-C27_32 = C27_32-C28_32
 C15_41-C17_41 = C17_41-C18_41 = C25_41-C27_41 = C27_41-C28_41
 C15_42-C17_42 = C17_42-C18_42 = C25_42-C27_42 = C27_42-C28_42
 1.54 with sigma of 0.001
 C15_11-C18_11 = C25_11-C28_11
 C15_12-C18_12 = C25_12-C28_12
 C15_21-C18_21 = C25_21-C28_21
 C15_22-C18_22 = C25_22-C28_22
 C15_31-C18_31 = C25_31-C28_31
 C15_32-C18_32 = C25_32-C28_32
 C15_41-C18_41 = C25_41-C28_41
 C15_42-C18_42 = C25_42-C28_42
 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
 S1'_30-C2'_30 \\sim S1'_30-C5'_30
 S1'_40-C2'_40 \\sim S1'_40-C5'_40
 with sigma of 0.02
 C2'_10-C3'_10 \\sim C4'_10-C5'_10
 C2'_20-C3'_20 \\sim C4'_20-C5'_20
 C2'_30-C3'_30 \\sim C4'_30-C5'_30
 C2'_40-C3'_40 \\sim C4'_40-C5'_40
 with sigma of 0.02
 C3'_10-C4'_10
 C3'_20-C4'_20
 C3'_30-C4'_30
 C3'_40-C4'_40
 with sigma of 0.02
 C11'_10-C12'_10 \\sim C21'_10-C22'_10
 C11'_20-C12'_20 \\sim C21'_20-C22'_20
 C11'_30-C12'_30 \\sim C21'_30-C22'_30
 C11'_40-C12'_40 \\sim C21'_40-C22'_40
 with sigma of 0.02
 C13'_10-C12'_10 \\sim C23'_10-C22'_10
 C13'_20-C12'_20 \\sim C23'_20-C22'_20
 C13'_30-C12'_30 \\sim C23'_30-C22'_30
 C13'_40-C12'_40 \\sim C23'_40-C22'_40
 with sigma of 0.02
 C13'_10-C14'_10 \\sim C23'_10-C24'_10
 C13'_20-C14'_20 \\sim C23'_20-C24'_20
 C13'_30-C14'_30 \\sim C23'_30-C24'_30
 C13'_40-C14'_40 \\sim C23'_40-C24'_40
 with sigma of 0.02
 C15'_10-C14'_10 \\sim C25'_10-C24'_10
 C15'_20-C14'_20 \\sim C25'_20-C24'_20
 C15'_30-C14'_30 \\sim C25'_30-C24'_30
 C15'_40-C14'_40 \\sim C25'_40-C24'_40
 with sigma of 0.02
 C15'_10-C16'_10 \\sim C25'_10-C26'_10
 C15'_20-C16'_20 \\sim C25'_20-C26'_20
 C15'_30-C16'_30 \\sim C25'_30-C26'_30
 C15'_40-C16'_40 \\sim C25'_40-C26'_40
 with sigma of 0.02
 C11'_10-C16'_10 \\sim C21'_10-C26'_10
 C11'_20-C16'_20 \\sim C21'_20-C26'_20
 C11'_30-C16'_30 \\sim C21'_30-C26'_30
 C11'_40-C16'_40 \\sim C21'_40-C26'_40
 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
 C11'_30-C13'_30 \\sim C11'_30-C15'_30 \\sim C21'_30-C23'_30 \\sim
C21'_30-C25'_30
 C11'_40-C13'_40 \\sim C11'_40-C15'_40 \\sim C21'_40-C23'_40 \\sim
C21'_40-C25'_40
 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
 C14'_30-C12'_30 \\sim C14'_30-C16'_30 \\sim C24'_30-C22'_30 \\sim
C24'_30-C26'_30
 C14'_40-C12'_40 \\sim C14'_40-C16'_40 \\sim C24'_40-C22'_40 \\sim
C24'_40-C26'_40
 with sigma of 0.02
 C11'_10-C14'_10 \\sim C21'_10-C24'_10
 C11'_20-C14'_20 \\sim C21'_20-C24'_20
 C11'_30-C14'_30 \\sim C21'_30-C24'_30
 C11'_40-C14'_40 \\sim C21'_40-C24'_40
 with sigma of 0.02
 C12'_10-C15'_10 \\sim C22'_10-C25'_10
 C12'_20-C15'_20 \\sim C22'_20-C25'_20
 C12'_30-C15'_30 \\sim C22'_30-C25'_30
 C12'_40-C15'_40 \\sim C22'_40-C25'_40
 with sigma of 0.02
 C12'_10-C16'_10 \\sim C22'_10-C26'_10
 C12'_20-C16'_20 \\sim C22'_20-C26'_20
 C12'_30-C16'_30 \\sim C22'_30-C26'_30
 C12'_40-C16'_40 \\sim C22'_40-C26'_40
 with sigma of 0.02
 C13'_10-C15'_10 \\sim C23'_10-C25'_10
 C13'_20-C15'_20 \\sim C23'_20-C25'_20
 C13'_30-C15'_30 \\sim C23'_30-C25'_30
 C13'_40-C15'_40 \\sim C23'_40-C25'_40
 with sigma of 0.02
 C13'_10-C16'_10 \\sim C23'_10-C26'_10
 C13'_20-C16'_20 \\sim C23'_20-C26'_20
 C13'_30-C16'_30 \\sim C23'_30-C26'_30
 C13'_40-C16'_40 \\sim C23'_40-C26'_40
 with sigma of 0.02
 C1_11-C2_11
 C1_12-C2_12
 C1_21-C2_21
 C1_22-C2_22
 C1_31-C2_31
 C1_32-C2_32
 C1_41-C2_41
 C1_42-C2_42
 with sigma of 0.02
 C12_11-C22_11
 C12_12-C22_12
 C12_21-C22_21
 C12_22-C22_22
 C12_31-C22_31
 C12_32-C22_32
 C12_41-C22_41
 C12_42-C22_42
 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
 C2_31-C11_31 \\sim C2_31-C21_31
 C2_32-C11_32 \\sim C2_32-C21_32
 C2_41-C11_41 \\sim C2_41-C21_41
 C2_42-C11_42 \\sim C2_42-C21_42
 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
 C11_31-C12_31 \\sim C21_31-C22_31
 C11_32-C12_32 \\sim C21_32-C22_32
 C11_41-C12_41 \\sim C21_41-C22_41
 C11_42-C12_42 \\sim C21_42-C22_42
 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
 C13_31-C12_31 \\sim C23_31-C22_31
 C13_32-C12_32 \\sim C23_32-C22_32
 C13_41-C12_41 \\sim C23_41-C22_41
 C13_42-C12_42 \\sim C23_42-C22_42
 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
 C13_31-C14_31 \\sim C23_31-C24_31
 C13_32-C14_32 \\sim C23_32-C24_32
 C13_41-C14_41 \\sim C23_41-C24_41
 C13_42-C14_42 \\sim C23_42-C24_42
 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
 C15_31-C14_31 \\sim C25_31-C24_31
 C15_32-C14_32 \\sim C25_32-C24_32
 C15_41-C14_41 \\sim C25_41-C24_41
 C15_42-C14_42 \\sim C25_42-C24_42
 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
 C15_31-C16_31 \\sim C25_31-C26_31
 C15_32-C16_32 \\sim C25_32-C26_32
 C15_41-C16_41 \\sim C25_41-C26_41
 C15_42-C16_42 \\sim C25_42-C26_42
 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
 C11_31-C16_31 \\sim C21_31-C26_31
 C11_32-C16_32 \\sim C21_32-C26_32
 C11_41-C16_41 \\sim C21_41-C26_41
 C11_42-C16_42 \\sim C21_42-C26_42
 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
 C2_31-C12_31 \\sim C2_31-C22_31
 C2_32-C12_32 \\sim C2_32-C22_32
 C2_41-C12_41 \\sim C2_41-C22_41
 C2_42-C12_42 \\sim C2_42-C22_42
 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
 C11_31-C22_31 \\sim C21_31-C12_31
 C11_32-C22_32 \\sim C21_32-C12_32
 C11_41-C22_41 \\sim C21_41-C12_41
 C11_42-C22_42 \\sim C21_42-C12_42
 with sigma of 0.02
 C11_11-C21_11
 C11_12-C21_12
 C11_21-C21_21
 C11_22-C21_22
 C11_31-C21_31
 C11_32-C21_32
 C11_41-C21_41
 C11_42-C21_42
 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
 C11_31-C13_31 \\sim C21_31-C23_31
 C11_32-C13_32 \\sim C21_32-C23_32
 C11_41-C13_41 \\sim C21_41-C23_41
 C11_42-C13_42 \\sim C21_42-C23_42
 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
 C11_31-C14_31 \\sim C21_31-C24_31
 C11_32-C14_32 \\sim C21_32-C24_32
 C11_41-C14_41 \\sim C21_41-C24_41
 C11_42-C14_42 \\sim C21_42-C24_42
 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
 C11_31-C15_31 \\sim C21_31-C25_31
 C11_32-C15_32 \\sim C21_32-C25_32
 C11_41-C15_41 \\sim C21_41-C25_41
 C11_42-C15_42 \\sim C21_42-C25_42
 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
 C12_31-C14_31 \\sim C22_31-C24_31
 C12_32-C14_32 \\sim C22_32-C24_32
 C12_41-C14_41 \\sim C22_41-C24_41
 C12_42-C14_42 \\sim C22_42-C24_42
 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
 C12_31-C15_31 \\sim C22_31-C25_31
 C12_32-C15_32 \\sim C22_32-C25_32
 C12_41-C15_41 \\sim C22_41-C25_41
 C12_42-C15_42 \\sim C22_42-C25_42
 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
 C12_31-C16_31 \\sim C22_31-C26_31
 C12_32-C16_32 \\sim C22_32-C26_32
 C12_41-C16_41 \\sim C22_41-C26_41
 C12_42-C16_42 \\sim C22_42-C26_42
 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
 C13_31-C15_31 \\sim C23_31-C25_31
 C13_32-C15_32 \\sim C23_32-C25_32
 C13_41-C15_41 \\sim C23_41-C25_41
 C13_42-C15_42 \\sim C23_42-C25_42
 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
 C13_31-C16_31 \\sim C23_31-C26_31
 C13_32-C16_32 \\sim C23_32-C26_32
 C13_41-C16_41 \\sim C23_41-C26_41
 C13_42-C16_42 \\sim C23_42-C26_42
 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
 C14_31-C16_31 \\sim C24_31-C26_31
 C14_32-C16_32 \\sim C24_32-C26_32
 C14_41-C16_41 \\sim C24_41-C26_41
 C14_42-C16_42 \\sim C24_42-C26_42
 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
 C11'_30, C12'_30, C13'_30, C14'_30, C15'_30, C16'_30
 C11'_40, C12'_40, C13'_40, C14'_40, C15'_40, C16'_40
 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
 C21'_30, C22'_30, C23'_30, C24'_30, C25'_30, C26'_30
 C21'_40, C22'_40, C23'_40, C24'_40, C25'_40, C26'_40
 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
 S1'_30, C2'_30, C3'_30, C4'_30, C5'_30
 S1'_40, C2'_40, C3'_40, C4'_40, C5'_40
 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
 C11_31, C12_31, C13_31, C14_31, C15_31, C16_31
 C11_32, C12_32, C13_32, C14_32, C15_32, C16_32
 C11_41, C12_41, C13_41, C14_41, C15_41, C16_41
 C11_42, C12_42, C13_42, C14_42, C15_42, C16_42
 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
 C21_31, C22_31, C23_31, C24_31, C25_31, C26_31
 C21_32, C22_32, C23_32, C24_32, C25_32, C26_32
 C21_41, C22_41, C23_41, C24_41, C25_41, C26_41
 C21_42, C22_42, C23_42, C24_42, C25_42, C26_42
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C15_11 \\sim C17_11 \\sim C18_11 \\sim C15_12 \\sim C17_12 \\sim C18_12 \\sim
C15_21 \\sim C17_21 \\sim C18_21 \\sim C15_22 \\sim C17_22 \\sim C18_22 \\sim
C15_31 \\sim C17_31 \\sim C18_31 \\sim C15_32 \\sim C17_32 \\sim C18_32 \\sim
C15_41 \\sim C17_41 \\sim C18_41 \\sim C15_42 \\sim C17_42 \\sim C18_42: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C25_11 \\sim C27_11 \\sim C28_11 \\sim C25_12 \\sim C27_12 \\sim C28_12 \\sim
C25_21 \\sim C27_21 \\sim C28_21 \\sim C25_22 \\sim C27_22 \\sim C28_22 \\sim
C25_31 \\sim C27_31 \\sim C28_31 \\sim C25_32 \\sim C27_32 \\sim C28_32 \\sim
C25_41 \\sim C27_41 \\sim C28_41 \\sim C25_42 \\sim C27_42 \\sim C28_42: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uiso(C18_22) = Uiso(C18_12)
Uiso(C18_42) = Uiso(C18_32)
Uiso(C18_21) = Uiso(C18_11)
Uiso(C28_11) = Uiso(C28_21)
Uiso(C28_41) = Uiso(C28_31)
Uiso(C27_41) = Uiso(C27_31)
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(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 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(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 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(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=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(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=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(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 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(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 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(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=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(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=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(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C21)=Sof(C22)=
 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(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=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(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=1-FVAR(2)
 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(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C21)=Sof(C22)=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(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=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(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C27(H27A,H27B), C17(H17A,H17B), C27(H27A,H27B), C17(H17A,
 H17B), C27(H27A,H27B), C17(H17A,H17B), C27(H27A,H27B), C17(H17A,H17B),
 C27(H27A,H27B), C17(H17A,H17B), C27(H27A,H27B), C17(H17A,H17B), C27(H27A,H27B),
  C17(H17A,H17B), C27(H27A,H27B)
6.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C28(H28A,
 H28B,H28C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C),
 C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C18(H18A,H18B,
 H18C), C28(H28A,H28B,H28C)
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), 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              64408
_shelx_hkl_checksum              67106
_olex2_submission_special_instructions 'No special instructions were received'