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_7242320
_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         'C76 H92 S'
_chemical_formula_sum            'C76 H92 S'
_chemical_formula_weight         1037.55
_chemical_melting_point          362,15
_chemical_name_systematic
2,5-bis(4-((2,7-dioctyl-9H-fluoren-9-ylidene)methyl)phenyl)thiophene
_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             2021-01-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-28 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.756(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5891(11)
_cell_length_b                   56.499(12)
_cell_length_c                   19.860(4)
_cell_measurement_reflns_used    5628
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      19.26
_cell_measurement_theta_min      2.32
_cell_volume                     6268(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25860
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        18.670
_diffrn_reflns_theta_max         18.670
_diffrn_reflns_theta_min         1.442
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0816 after correction.
The Ratio of minimum to maximum transmission is 0.7953.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_description       needle
_exptl_crystal_F_000             2256
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Crystallization with additive (anthracene )'
_exptl_crystal_size_max          0.668
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     1413
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.1155
_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^)+(0.1565P)^2^+31.1144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3063
_refine_ls_wR_factor_ref         0.3391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3157
_reflns_number_total             4531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01794a2.cif
_cod_data_source_block           C8-BFMPT
_cod_depositor_comments
'Adding full bibliography for 7242319--7242322.cif.'
_cod_database_code               7242320
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.940
_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_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
 C17_111-C17_111 = C18_111-C18_111 = C19_111-C19_111 = C1A_111-C1A_111 =
 C1B_111-C1B_111 = C1C_111-C1C_111 = C1D_111-C1D_111 = C1E_111-?
 C17_112-C17_112 = C18_112-C18_112 = C19_112-C19_112 = C1A_112-C1A_112 =
 C1B_112-C1B_112 = C1C_112-C1C_112 = C1D_112-C1D_112 = C1E_112-?
 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_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_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
 C18_111-C17_111 = C19_111-C18_111 = C1A_111-C19_111 = C1B_111-C1A_111 =
 C1C_111-C1B_111 = C1D_111-C1C_111 = C1E_111-?
 C18_112-C17_112 = C19_112-C18_112 = C1A_112-C19_112 = C1B_112-C1A_112 =
 C1C_112-C1B_112 = C1D_112-C1C_112 = C1E_112-?
 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_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
 with sigma of 0.02
 C12_11-C22_11
 C12_21-C22_21
 C12_22-C22_22
 with sigma of 0.02
 C2'_10-C3'_10 \\sim C4'_10-C5'_10
 with sigma of 0.02
 C2_11-C11_11 \\sim C2_11-C21_11
 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_21-C12_21 \\sim C21_21-C22_21
 C11_22-C12_22 \\sim C21_22-C22_22
 with sigma of 0.02
 C3'_10-C4'_10
 with sigma of 0.02
 C13_11-C12_11 \\sim C23_11-C22_11
 C13_21-C12_21 \\sim C23_21-C22_21
 C13_22-C12_22 \\sim C23_22-C22_22
 with sigma of 0.02
 C21'_10-C22'_10
 C11'_101-C12'_101
 C11'_102-C12'_102
 with sigma of 0.02
 C23'_10-C22'_10
 C13'_101-C12'_101
 C13'_102-C12'_102
 with sigma of 0.02
 C13_11-C14_11 \\sim C23_11-C24_11
 C13_21-C14_21 \\sim C23_21-C24_21
 C13_22-C14_22 \\sim C23_22-C24_22
 with sigma of 0.02
 C23'_10-C24'_10
 C13'_101-C14'_101
 C13'_102-C14'_102
 with sigma of 0.02
 C15_11-C14_11 \\sim C25_11-C24_11
 C15_21-C14_21 \\sim C25_21-C24_21
 C15_22-C14_22 \\sim C25_22-C24_22
 with sigma of 0.02
 C25'_10-C24'_10
 C15'_101-C14'_101
 C15'_102-C14'_102
 with sigma of 0.02
 C15_11-C16_11 \\sim C25_11-C26_11
 C15_21-C16_21 \\sim C25_21-C26_21
 C15_22-C16_22 \\sim C25_22-C26_22
 with sigma of 0.02
 C25'_10-C26'_10
 C15'_101-C16'_101
 C15'_102-C16'_102
 with sigma of 0.02
 C11_11-C16_11 \\sim C21_11-C26_11
 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_21-C12_21 \\sim C2_21-C22_21
 C2_22-C12_22 \\sim C2_22-C22_22
 with sigma of 0.02
 C21'_10-C26'_10
 C11'_101-C16'_101
 C11'_102-C16'_102
 with sigma of 0.02
 C21'_10-C23'_10 \\sim C21'_10-C25'_10
 C11'_101-C13'_101 \\sim C11'_101-C15'_101
 C11'_102-C13'_102 \\sim C11'_102-C15'_102
 with sigma of 0.02
 C11_11-C22_11 \\sim C21_11-C12_11
 C11_21-C22_21 \\sim C21_21-C12_21
 C11_22-C22_22 \\sim C21_22-C12_22
 with sigma of 0.02
 C24'_10-C22'_10 \\sim C24'_10-C26'_10
 C14'_101-C12'_101 \\sim C14'_101-C16'_101
 C14'_102-C12'_102 \\sim C14'_102-C16'_102
 with sigma of 0.02
 C11_11-C21_11
 C11_21-C21_21
 C11_22-C21_22
 with sigma of 0.02
 C21'_10-C24'_10
 C11'_101-C14'_101
 C11'_102-C14'_102
 with sigma of 0.02
 C11_11-C13_11 \\sim C21_11-C23_11
 C11_21-C13_21 \\sim C21_21-C23_21
 C11_22-C13_22 \\sim C21_22-C23_22
 with sigma of 0.02
 C22'_10-C25'_10
 C12'_101-C15'_101
 C12'_102-C15'_102
 with sigma of 0.02
 C11_11-C14_11 \\sim C21_11-C24_11
 C11_21-C14_21 \\sim C21_21-C24_21
 C11_22-C14_22 \\sim C21_22-C24_22
 with sigma of 0.02
 C22'_10-C26'_10
 C12'_101-C16'_101
 C12'_102-C16'_102
 with sigma of 0.02
 C11_11-C15_11 \\sim C21_11-C25_11
 C11_21-C15_21 \\sim C21_21-C25_21
 C11_22-C15_22 \\sim C21_22-C25_22
 with sigma of 0.02
 C23'_10-C25'_10
 C13'_101-C15'_101
 C13'_102-C15'_102
 with sigma of 0.02
 C12_11-C14_11 \\sim C22_11-C24_11
 C12_21-C14_21 \\sim C22_21-C24_21
 C12_22-C14_22 \\sim C22_22-C24_22
 with sigma of 0.02
 C23'_10-C26'_10
 C13'_101-C16'_101
 C13'_102-C16'_102
 with sigma of 0.02
 C12_11-C15_11 \\sim C22_11-C25_11
 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_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_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_21-C16_21 \\sim C23_21-C26_21
 C13_22-C16_22 \\sim C23_22-C26_22
 with sigma of 0.02
 C1_11-C2_11
 C1_21-C2_21
 C1_22-C2_22
 with sigma of 0.02
 C14_11-C16_11 \\sim C24_11-C26_11
 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'_101, C12'_101, C13'_101, C14'_101, C15'_101, C16'_101, C1_21, C2'_10
 with sigma of 0.1
 C11'_102, C12'_102, C13'_102, C14'_102, C15'_102, C16'_102, C1_22, C2'_10
 with sigma of 0.1
 C21'_10, C22'_10, C23'_10, C24'_10, C25'_10, C26'_10, C1_11, C2'_10
 with sigma of 0.1
 S1'_10, C2'_10, C3'_10, C4'_10, C5'_10
 with sigma of 0.1
 C21_11, C22_11, C23_11, C24_11, C25_11, C26_11
 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
 C11_11, C12_11, C13_11, C14_11, C15_11, C16_11
 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
4. Uiso/Uaniso restraints and constraints
C19_111 \\sim C19_112: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Uanis(C16_21) = Uanis(C16_22)
Uanis(C1E_112) = Uanis(C1E_111)
Uanis(C23_21) = Uanis(C23_22)
Uanis(C17_112) = Uanis(C17_111)
Uanis(C12_21) = Uanis(C12_22)
Uanis(C2C_22) = Uanis(C2C_21)
Uanis(C2E_21) = Uanis(C2E_22)
Uanis(C14_21) = Uanis(C14_22)
Uanis(C22_21) = Uanis(C22_22)
Uanis(C11'_102) = Uanis(C11'_101)
Uanis(C13_21) = Uanis(C13_22)
Uanis(C14'_102) = Uanis(C14'_101)
Uanis(C15_21) = Uanis(C15_22)
Uanis(C1_21) = Uanis(C1_22)
Uanis(C11_21) = Uanis(C11_22)
Uanis(C2_21) = Uanis(C2_22)
Uanis(C19_112) = Uanis(C19_111)
Uanis(C21_21) = Uanis(C21_22)
Uanis(C18_21) = Uanis(C18_22)
Uanis(C26_22) = Uanis(C26_21)
Uanis(C2D_21) = Uanis(C2D_22)
Uanis(C25_21) = Uanis(C25_22)
Uanis(C24_21) = Uanis(C24_22)
Uanis(C19_22) = Uanis(C1A_21)
Uanis(C1D_22) = Uanis(C1D_21)
Uanis(C19_21) = Uanis(C19_22)
Uanis(C1A_22) = Uanis(C1B_21)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 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(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)=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(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)=Sof(C11')=Sof(C12')=
 Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=Sof(C16')=
 Sof(H16')=1-FVAR(1)
 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(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)=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(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)=Sof(C11')=Sof(C12')=
 Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=Sof(C16')=
 Sof(H16')=FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=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(C17)=Sof(H17A)=Sof(H17B)=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)
7.a Secondary CH2 refined with riding coordinates:
 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),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB)
7.b Me refined with riding coordinates:
 C2E(H2EA,H2EB,H2EC), C1E(H1EA,H1EB,H1EC), C2E(H2EA,H2EB,H2EC), C1E(H1EA,H1EB,
 H1EC), C2E(H2EA,H2EB,H2EC), C1E(H1EA,H1EB,H1EC), C1E(H1EA,H1EB,H1EC)
7.c Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C4'(H4'), 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), C1(H1), C13(H13), C14(H14),
 C16(H16), C23(H23), C24(H24), C26(H26), C12'(H12'), C13'(H13'), C15'(H15'),
 C16'(H16'), C12'(H12'), C13'(H13'), C15'(H15'), C16'(H16')
;
_shelx_res_checksum              85202
_shelx_hkl_checksum              28367
_olex2_submission_special_instructions 'No special instructions were received'