Molecular cylinders with donor-acceptor structure and swinging motion.
Li, Ke; Yoshida, Satoshi; Yakushiji, Ryo; Liu, Xingchi; Ge, Chang; Xu, Zhuofan; Ni, Yong; Ma, Xiaonan; Wu, Jishan; Sato, Sota; Sun, Zhe; Chemical science 15 (2024) 18832–18839; doi:10.1039/d4sc05849f

data_1572925
_publ_section_title
;
 Molecular cylinders with donor-acceptor structure and swinging motion.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              18832
_journal_page_last               18839
_journal_paper_doi               10.1039/d4sc05849f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C249.824 H256.256 N8 Si4, 6(C6 H14)'
_chemical_formula_sum            'C285.82 H340.26 N8 Si4'
_chemical_formula_weight         4000.16
_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
_audit_creation_date             2024-10-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-16 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.117(16)
_cell_length_b                   19.984(10)
_cell_length_c                   32.685(17)
_cell_measurement_reflns_used    15887
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      27.800
_cell_measurement_theta_min      1.382
_cell_volume                     12189(14)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'KEK UGUIS'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      95.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PAD EIGER X 16M(Dectris)'
_diffrn_measurement_method       'oscillation method \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.900
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            147481
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.377
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_min         1.382
_diffrn_source                   'KEK PF BL-17A'
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       plate
_exptl_crystal_F_000             4334
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1822
_refine_ls_number_reflns         11009
_refine_ls_number_restraints     1343
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.006
_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          0.2595
_refine_ls_wR_factor_ref         0.3038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6677
_reflns_number_total             11009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05849f2.cif
_cod_data_source_block           sy202_1_plate_a
_cod_depositor_comments          'Adding full bibliography for 1572925.cif.'
_cod_original_cell_volume        12189(13)
_cod_database_code               1572925
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.999
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C2A = C2A-C3A = C3A-C4A = C4A-C5A = C5A-C6A
 1.52 with sigma of 0.02
 C2A-C13A = C13A-C14A = C14A-C15A = C15A-C16A
 1.52 with sigma of 0.02
 C3B-C4B = C4B-C5B = C5B-C6B
 1.52 with sigma of 0.02
 C3B-C14B = C14B-C15B = C15B-C16B
 1.52 with sigma of 0.02
 C2C-C3C = C3C-C4C = C4C-C5C = C5C-C6C
 1.52 with sigma of 0.02
 C2C-C13C = C13C-C14C = C14C-C15C = C15C-C16C
 1.52 with sigma of 0.02
 C3D-C4D = C4D-C5D = C5D-C6D
 1.52 with sigma of 0.02
 C3D-C14D = C14D-C15D = C15D-C16D
 1.52 with sigma of 0.02
 C1E-C2E = C2E-C3E = C3E-C4E = C4E-C5E = C5E-C6E
 1.52 with sigma of 0.02
 C1E-C12E = C12E-C13E = C13E-C14E = C14E-C15E = C15E-C16E
 1.52 with sigma of 0.02
 C2F-C3F = C3F-C4F = C4F-C5F = C5F-C6F
 1.52 with sigma of 0.02
 C2F-C13F = C13F-C14F = C14F-C15F = C15F-C16F
 1.52 with sigma of 0.02
 C1H-C2H = C2H-C3H = C3H-C4H = C4H-C5H = C5H-C6H
 1.52 with sigma of 0.02
 C1I-C2I = C2I-C3I = C3I-C4I = C4I-C5I = C5I-C6I
 1.52 with sigma of 0.02
 C1J-C2J = C2J-C3J = C3J-C4J = C4J-C5J = C5J-C6J
 1.52 with sigma of 0.02
 C1K-C2K = C2K-C3K = C3K-C4K = C4K-C5K = C5K-C6K
 1.52 with sigma of 0.02
 C1L-C2L = C2L-C3L = C3L-C4L = C4L-C5L = C5L-C6L
 1.52 with sigma of 0.02
 C1M-C2M = C2M-C3M = C3M-C4M = C4M-C5M = C5M-C6M
 1.52 with sigma of 0.02
 C1N-C2N = C2N-C3N = C3N-C4N = C4N-C5N = C5N-C6N
 1.52 with sigma of 0.02
 C1O-C2O = C2O-C3O = C3O-C4O = C4O-C5O = C5O-C6O
 1.52 with sigma of 0.02
 C1A-C13A
 2.6 with sigma of 0.04
 C2B-C4B
 2.6 with sigma of 0.04
 C14C-C16C
 2.6 with sigma of 0.04
 C14D-C16D
 2.6 with sigma of 0.01
 C1E-C13E = C12E-C14E = C13E-C15E = C14E-C16E
 2.6 with sigma of 0.01
 C4F-C6F
 2.6 with sigma of 0.04
 C14F-C16F
 2.6 with sigma of 0.04
 C1H-C3H = C2H-C4H = C3H-C5H = C4H-C6H
 2.6 with sigma of 0.04
 C1I-C3I = C2I-C4I = C3I-C5I = C4I-C6I
 2.6 with sigma of 0.04
 C1J-C3J = C2J-C4J = C3J-C5J = C4J-C6J
 2.6 with sigma of 0.04
 C1K-C3K = C2K-C4K = C3K-C5K = C4K-C6K
 2.6 with sigma of 0.04
 C1L-C3L = C2L-C4L = C3L-C5L = C4L-C6L
 2.6 with sigma of 0.04
 C1M-C3M = C2M-C4M = C3M-C5M = C4M-C6M
 2.6 with sigma of 0.04
 C1N-C3N = C2N-C4N = C3N-C5N = C4N-C6N
 2.6 with sigma of 0.04
 C1O-C3O = C2O-C4O = C3O-C5O = C4O-C6O
 2.6 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C13A \\sim C14A
\\sim C15A \\sim C16A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C14B \\sim C15B
\\sim C16B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C1C \\sim C2C \\sim C3C \\sim C4C \\sim C5C \\sim C6C \\sim C13C \\sim C14C
\\sim C15C \\sim C16C: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1D \\sim C2D \\sim C3D \\sim C4D \\sim C5D \\sim C6D \\sim C14D \\sim C15D
\\sim C16D: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C1E \\sim C2E \\sim C3E \\sim C4E \\sim C5E \\sim C6E \\sim C12E \\sim C13E
\\sim C14E \\sim C15E \\sim C16E \\sim C1H \\sim C2H \\sim C3H \\sim C4H \\sim
C5H \\sim C6H \\sim C1I \\sim C2I \\sim C3I \\sim C4I \\sim C5I \\sim C6I \\sim
C1J \\sim C2J \\sim C3J \\sim C4J \\sim C5J \\sim C6J \\sim C1K \\sim C2K \\sim
C3K \\sim C4K \\sim C5K \\sim C6K \\sim C1L \\sim C2L \\sim C3L \\sim C4L \\sim
C5L \\sim C6L \\sim C1M \\sim C2M \\sim C3M \\sim C4M \\sim C5M \\sim C6M \\sim
C1N \\sim C2N \\sim C3N \\sim C4N \\sim C5N \\sim C6N \\sim C1O \\sim C2O \\sim
C3O \\sim C4O \\sim C5O \\sim C6O: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C1F \\sim C2F \\sim C3F \\sim C4F \\sim C5F \\sim C6F \\sim C13F \\sim C14F
\\sim C15F \\sim C16F: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Others
 1*[Sof(H1EC)+Sof(H1ED)+Sof(H1EA)+Sof(H1EB)+Sof(C2E)+Sof(H2EA)+Sof(H2EB)+
 Sof(C3E)+Sof(H3EA)+Sof(H3EB)+Sof(C4E)+Sof(H4EA)+Sof(H4EB)+Sof(C5E)+Sof(H5EA)+
 Sof(H5EB)+Sof(C6E)+Sof(H6EA)+Sof(H6EB)+Sof(H6EC)+Sof(C12E)+Sof(H12A)+Sof(H12B)+
 Sof(C13E)+Sof(H13E)+Sof(H13F)+Sof(C14E)+Sof(H14I)+Sof(H14J)+Sof(C15E)+
 Sof(H15I)+Sof(H15J)+Sof(C16E)+Sof(H16M)+Sof(H16N)+Sof(H16O)+Sof(C1H)+Sof(H1HA)+
 Sof(H1HB)+Sof(H1HC)+Sof(C2H)+Sof(H2HA)+Sof(H2HB)+Sof(C3H)+Sof(H3HA)+Sof(H3HB)+
 Sof(C4H)+Sof(H4HA)+Sof(H4HB)+Sof(C5H)+Sof(H5HA)+Sof(H5HB)+Sof(C6H)+Sof(H6HA)+
 Sof(H6HB)+Sof(H6HC)+Sof(C1I)+Sof(H1IA)+Sof(H1IB)+Sof(H1IC)+Sof(C2I)+Sof(H2IA)+
 Sof(H2IB)+Sof(C3I)+Sof(H3IA)+Sof(H3IB)+Sof(C4I)+Sof(H4IA)+Sof(H4IB)+Sof(C5I)+
 Sof(H5IA)+Sof(H5IB)+Sof(C6I)+Sof(H6IA)+Sof(H6IB)+Sof(H6IC)+Sof(C1J)+Sof(H1JA)+
 Sof(H1JB)+Sof(H1JC)+Sof(C2J)+Sof(H2JA)+Sof(H2JB)+Sof(C3J)+Sof(H3JA)+Sof(H3JB)+
 Sof(C4J)+Sof(H4JA)+Sof(H4JB)+Sof(C5J)+Sof(H5JA)+Sof(H5JB)+Sof(C6J)+Sof(H6JA)+
 Sof(H6JB)+Sof(H6JC)+Sof(C1N)+Sof(H1NA)+Sof(H1NB)+Sof(H1NC)+Sof(C2N)+Sof(H2NA)+
 Sof(H2NB)+Sof(C3N)+Sof(H3NA)+Sof(H3NB)+Sof(C4N)+Sof(H4NA)+Sof(H4NB)+Sof(C5N)+
 Sof(H5NA)+Sof(H5NB)+Sof(C6N)+Sof(H6NA)+Sof(H6NB)+Sof(H6NC)+Sof(C1O)+Sof(H1OA)+
 Sof(H1OB)+Sof(H1OC)+Sof(C2O)+Sof(H2OA)+Sof(H2OB)+Sof(C3O)+Sof(H3OA)+Sof(H3OB)+
 Sof(C4O)+Sof(H4OA)+Sof(H4OB)+Sof(C5O)+Sof(H5OA)+Sof(H5OB)+Sof(C6O)+Sof(H6OA)+
 Sof(H6OB)+Sof(H6OC)]+1*[Sof(C1K)+Sof(H1KA)+Sof(H1KB)+Sof(H1KC)+Sof(C2K)+
 Sof(H2KA)+Sof(H2KB)+Sof(C3K)+Sof(H3KA)+Sof(H3KB)+Sof(C4K)+Sof(H4KA)+Sof(H4KB)+
 Sof(C5K)+Sof(H5KA)+Sof(H5KB)+Sof(C6K)+Sof(H6KA)+Sof(H6KB)+Sof(H6KC)]-1*
 [Sof(H2AA)+Sof(H2AB)+Sof(H2AC)+Sof(H2AD)+Sof(C3A)+Sof(H3AA)+Sof(H3AB)+Sof(C4A)+
 Sof(H4AA)+Sof(H4AB)+Sof(C5A)+Sof(H5AA)+Sof(H5AB)+Sof(C6A)+Sof(H6AA)+Sof(H6AB)+
 Sof(H6AC)+Sof(C13A)+Sof(H13A)+Sof(H13B)+Sof(C14A)+Sof(H14A)+Sof(H14B)+
 Sof(C15A)+Sof(H15A)+Sof(H15B)+Sof(C16A)+Sof(H16A)+Sof(H16B)+Sof(H16C)]=0 with
 esd of 0
 -1*[Sof(H1EC)+Sof(H1ED)+Sof(H1EA)+Sof(H1EB)+Sof(C2E)+Sof(H2EA)+Sof(H2EB)+
 Sof(C3E)+Sof(H3EA)+Sof(H3EB)+Sof(C4E)+Sof(H4EA)+Sof(H4EB)+Sof(C5E)+Sof(H5EA)+
 Sof(H5EB)+Sof(C6E)+Sof(H6EA)+Sof(H6EB)+Sof(H6EC)+Sof(C12E)+Sof(H12A)+Sof(H12B)+
 Sof(C13E)+Sof(H13E)+Sof(H13F)+Sof(C14E)+Sof(H14I)+Sof(H14J)+Sof(C15E)+
 Sof(H15I)+Sof(H15J)+Sof(C16E)+Sof(H16M)+Sof(H16N)+Sof(H16O)+Sof(C1H)+Sof(H1HA)+
 Sof(H1HB)+Sof(H1HC)+Sof(C2H)+Sof(H2HA)+Sof(H2HB)+Sof(C3H)+Sof(H3HA)+Sof(H3HB)+
 Sof(C4H)+Sof(H4HA)+Sof(H4HB)+Sof(C5H)+Sof(H5HA)+Sof(H5HB)+Sof(C6H)+Sof(H6HA)+
 Sof(H6HB)+Sof(H6HC)+Sof(C1I)+Sof(H1IA)+Sof(H1IB)+Sof(H1IC)+Sof(C2I)+Sof(H2IA)+
 Sof(H2IB)+Sof(C3I)+Sof(H3IA)+Sof(H3IB)+Sof(C4I)+Sof(H4IA)+Sof(H4IB)+Sof(C5I)+
 Sof(H5IA)+Sof(H5IB)+Sof(C6I)+Sof(H6IA)+Sof(H6IB)+Sof(H6IC)+Sof(C1J)+Sof(H1JA)+
 Sof(H1JB)+Sof(H1JC)+Sof(C2J)+Sof(H2JA)+Sof(H2JB)+Sof(C3J)+Sof(H3JA)+Sof(H3JB)+
 Sof(C4J)+Sof(H4JA)+Sof(H4JB)+Sof(C5J)+Sof(H5JA)+Sof(H5JB)+Sof(C6J)+Sof(H6JA)+
 Sof(H6JB)+Sof(H6JC)+Sof(C1N)+Sof(H1NA)+Sof(H1NB)+Sof(H1NC)+Sof(C2N)+Sof(H2NA)+
 Sof(H2NB)+Sof(C3N)+Sof(H3NA)+Sof(H3NB)+Sof(C4N)+Sof(H4NA)+Sof(H4NB)+Sof(C5N)+
 Sof(H5NA)+Sof(H5NB)+Sof(C6N)+Sof(H6NA)+Sof(H6NB)+Sof(H6NC)+Sof(C1O)+Sof(H1OA)+
 Sof(H1OB)+Sof(H1OC)+Sof(C2O)+Sof(H2OA)+Sof(H2OB)+Sof(C3O)+Sof(H3OA)+Sof(H3OB)+
 Sof(C4O)+Sof(H4OA)+Sof(H4OB)+Sof(C5O)+Sof(H5OA)+Sof(H5OB)+Sof(C6O)+Sof(H6OA)+
 Sof(H6OB)+Sof(H6OC)]+1*[Sof(C1L)+Sof(H1LA)+Sof(H1LB)+Sof(H1LC)+Sof(C2L)+
 Sof(H2LA)+Sof(H2LB)+Sof(C3L)+Sof(H3LA)+Sof(H3LB)+Sof(C4L)+Sof(H4LA)+Sof(H4LB)+
 Sof(C5L)+Sof(H5LA)+Sof(H5LB)+Sof(C6L)+Sof(H6LA)+Sof(H6LB)+Sof(H6LC)]+1*
 [Sof(C1M)+Sof(H1MA)+Sof(H1MB)+Sof(H1MC)+Sof(C2M)+Sof(H2MA)+Sof(H2MB)+Sof(C3M)+
 Sof(H3MA)+Sof(H3MB)+Sof(C4M)+Sof(H4MA)+Sof(H4MB)+Sof(C5M)+Sof(H5MA)+Sof(H5MB)+
 Sof(C6M)+Sof(H6MA)+Sof(H6MB)+Sof(H6MC)]=0 with esd of 0
 Sof(H3DC)=Sof(H3DD)=Sof(C14D)=Sof(H14G)=Sof(H14H)=Sof(C15D)=Sof(H15G)=
 Sof(H15H)=Sof(C16D)=Sof(H16J)=Sof(H16K)=Sof(H16L)=1-FVAR(1)
 Sof(H3DA)=Sof(H3DB)=Sof(C4D)=Sof(H4DA)=Sof(H4DB)=Sof(C5D)=Sof(H5DA)=Sof(H5DB)=
 Sof(C6D)=Sof(H6DA)=Sof(H6DB)=Sof(H6DC)=FVAR(1)
 Sof(H2FC)=Sof(H2FD)=Sof(C13F)=Sof(H13G)=Sof(H13H)=Sof(C14F)=Sof(H14K)=
 Sof(H14L)=Sof(C15F)=Sof(H15K)=Sof(H15L)=Sof(C16F)=Sof(H16P)=Sof(H16Q)=
 Sof(H16R)=1-FVAR(2)
 Sof(H2FA)=Sof(H2FB)=Sof(C3F)=Sof(H3FA)=Sof(H3FB)=Sof(C4F)=Sof(H4FA)=Sof(H4FB)=
 Sof(C5F)=Sof(H5FA)=Sof(H5FB)=Sof(C6F)=Sof(H6FA)=Sof(H6FB)=Sof(H6FC)=FVAR(2)
 Sof(H1EA)=Sof(H1EB)=Sof(C12E)=Sof(H12A)=Sof(H12B)=Sof(C13E)=Sof(H13E)=
 Sof(H13F)=Sof(C14E)=Sof(H14I)=Sof(H14J)=Sof(C15E)=Sof(H15I)=Sof(H15J)=
 Sof(C16E)=Sof(H16M)=Sof(H16N)=Sof(H16O)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=
 Sof(C2H)=Sof(H2HA)=Sof(H2HB)=Sof(C3H)=Sof(H3HA)=Sof(H3HB)=Sof(C4H)=Sof(H4HA)=
 Sof(H4HB)=Sof(C5H)=Sof(H5HA)=Sof(H5HB)=Sof(C6H)=Sof(H6HA)=Sof(H6HB)=Sof(H6HC)=
 Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=Sof(C2J)=Sof(H2JA)=Sof(H2JB)=Sof(C3J)=
 Sof(H3JA)=Sof(H3JB)=Sof(C4J)=Sof(H4JA)=Sof(H4JB)=Sof(C5J)=Sof(H5JA)=Sof(H5JB)=
 Sof(C6J)=Sof(H6JA)=Sof(H6JB)=Sof(H6JC)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(H1NC)=
 Sof(C2N)=Sof(H2NA)=Sof(H2NB)=Sof(C3N)=Sof(H3NA)=Sof(H3NB)=Sof(C4N)=Sof(H4NA)=
 Sof(H4NB)=Sof(C5N)=Sof(H5NA)=Sof(H5NB)=Sof(C6N)=Sof(H6NA)=Sof(H6NB)=Sof(H6NC)=
 1-FVAR(3)
 Sof(H1EC)=Sof(H1ED)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(C3E)=Sof(H3EA)=Sof(H3EB)=
 Sof(C4E)=Sof(H4EA)=Sof(H4EB)=Sof(C5E)=Sof(H5EA)=Sof(H5EB)=Sof(C6E)=Sof(H6EA)=
 Sof(H6EB)=Sof(H6EC)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=Sof(C2I)=Sof(H2IA)=
 Sof(H2IB)=Sof(C3I)=Sof(H3IA)=Sof(H3IB)=Sof(C4I)=Sof(H4IA)=Sof(H4IB)=Sof(C5I)=
 Sof(H5IA)=Sof(H5IB)=Sof(C6I)=Sof(H6IA)=Sof(H6IB)=Sof(H6IC)=Sof(C1O)=Sof(H1OA)=
 Sof(H1OB)=Sof(H1OC)=Sof(C2O)=Sof(H2OA)=Sof(H2OB)=Sof(C3O)=Sof(H3OA)=Sof(H3OB)=
 Sof(C4O)=Sof(H4OA)=Sof(H4OB)=Sof(C5O)=Sof(H5OA)=Sof(H5OB)=Sof(C6O)=Sof(H6OA)=
 Sof(H6OB)=Sof(H6OC)=FVAR(3)
 Sof(H2CC)=Sof(H2CD)=Sof(C13C)=Sof(H13C)=Sof(H13D)=Sof(C14C)=Sof(H14E)=
 Sof(H14F)=Sof(C15C)=Sof(H15E)=Sof(H15F)=Sof(C16C)=Sof(H16G)=Sof(H16H)=
 Sof(H16I)=1-FVAR(4)
 Sof(H2CA)=Sof(H2CB)=Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(C4C)=Sof(H4CA)=Sof(H4CB)=
 Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(C6C)=Sof(H6CA)=Sof(H6CB)=Sof(H6CC)=FVAR(4)
 Sof(H3BC)=Sof(H3BD)=Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=
 Sof(H15D)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(5)
 Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=FVAR(5)
 Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=Sof(C2K)=Sof(H2KA)=Sof(H2KB)=Sof(C3K)=
 Sof(H3KA)=Sof(H3KB)=Sof(C4K)=Sof(H4KA)=Sof(H4KB)=Sof(C5K)=Sof(H5KA)=Sof(H5KB)=
 Sof(C6K)=Sof(H6KA)=Sof(H6KB)=Sof(H6KC)=FVAR(6)
 Sof(H2AC)=Sof(H2AD)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)=
 Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=1-FVAR(7)
 Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=FVAR(7)
 Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=Sof(C2L)=Sof(H2LA)=Sof(H2LB)=Sof(C3L)=
 Sof(H3LA)=Sof(H3LB)=Sof(C4L)=Sof(H4LA)=Sof(H4LB)=Sof(C5L)=Sof(H5LA)=Sof(H5LB)=
 Sof(C6L)=Sof(H6LA)=Sof(H6LB)=Sof(H6LC)=FVAR(8)
 Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=Sof(C2M)=Sof(H2MA)=Sof(H2MB)=Sof(C3M)=
 Sof(H3MA)=Sof(H3MB)=Sof(C4M)=Sof(H4MA)=Sof(H4MB)=Sof(C5M)=Sof(H5MA)=Sof(H5MB)=
 Sof(C6M)=Sof(H6MA)=Sof(H6MB)=Sof(H6MC)=FVAR(9)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C2A(H2AC,H2AD), C3A(H3AA,H3AB), C4A(H4AA,
 H4AB), C5A(H5AA,H5AB), C13A(H13A,H13B), C14A(H14A,H14B), C15A(H15A,H15B),
 C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C3B(H3BC,H3BD), C4B(H4BA,H4BB),
  C5B(H5BA,H5BB), C14B(H14C,H14D), C15B(H15C,H15D), C1C(H1CA,H1CB), C2C(H2CA,
 H2CB), C2C(H2CC,H2CD), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB),
 C13C(H13C,H13D), C14C(H14E,H14F), C15C(H15E,H15F), C1D(H1DA,H1DB), C2D(H2DA,
 H2DB), C3D(H3DA,H3DB), C3D(H3DC,H3DD), C4D(H4DA,H4DB), C5D(H5DA,H5DB),
 C14D(H14G,H14H), C15D(H15G,H15H), C1E(H1EC,H1ED), C1E(H1EA,H1EB), C2E(H2EA,
 H2EB), C3E(H3EA,H3EB), C4E(H4EA,H4EB), C5E(H5EA,H5EB), C12E(H12A,H12B),
 C13E(H13E,H13F), C14E(H14I,H14J), C15E(H15I,H15J), C1F(H1FA,H1FB), C2F(H2FA,
 H2FB), C2F(H2FC,H2FD), C3F(H3FA,H3FB), C4F(H4FA,H4FB), C5F(H5FA,H5FB),
 C13F(H13G,H13H), C14F(H14K,H14L), C15F(H15K,H15L), C2H(H2HA,H2HB), C3H(H3HA,
 H3HB), C4H(H4HA,H4HB), C5H(H5HA,H5HB), C2I(H2IA,H2IB), C3I(H3IA,H3IB),
 C4I(H4IA,H4IB), C5I(H5IA,H5IB), C2J(H2JA,H2JB), C3J(H3JA,H3JB), C4J(H4JA,H4JB),
  C5J(H5JA,H5JB), C2K(H2KA,H2KB), C3K(H3KA,H3KB), C4K(H4KA,H4KB), C5K(H5KA,
 H5KB), C2L(H2LA,H2LB), C3L(H3LA,H3LB), C4L(H4LA,H4LB), C5L(H5LA,H5LB),
 C2M(H2MA,H2MB), C3M(H3MA,H3MB), C4M(H4MA,H4MB), C5M(H5MA,H5MB), C2N(H2NA,H2NB),
  C3N(H3NA,H3NB), C4N(H4NA,H4NB), C5N(H5NA,H5NB), C2O(H2OA,H2OB), C3O(H3OA,
 H3OB), C4O(H4OA,H4OB), C5O(H5OA,H5OB)
5.b Me refined with riding coordinates:
 C6A(H6AA,H6AB,H6AC), C16A(H16A,H16B,H16C), C6B(H6BA,H6BB,H6BC), C16B(H16D,
 H16E,H16F), C6C(H6CA,H6CB,H6CC), C16C(H16G,H16H,H16I), C6D(H6DA,H6DB,H6DC),
 C16D(H16J,H16K,H16L), C16E(H16M,H16N,H16O), C6F(H6FA,H6FB,H6FC), C16F(H16P,
 H16Q,H16R), C1H(H1HA,H1HB,H1HC), C6H(H6HA,H6HB,H6HC), C1I(H1IA,H1IB,H1IC),
 C6I(H6IA,H6IB,H6IC), C1J(H1JA,H1JB,H1JC), C6J(H6JA,H6JB,H6JC), C1K(H1KA,H1KB,
 H1KC), C6K(H6KA,H6KB,H6KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C6M(H6MA,
 H6MB,H6MC), C1N(H1NA,H1NB,H1NC), C6N(H6NA,H6NB,H6NC), C1O(H1OA,H1OB,H1OC)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C8(H8), C9(H9), C14(H14), C16(H16), C21(H21), C22(H22),
 C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40),
  C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51),
 C52(H52), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63),
  C64(H64), C66(H66), C67(H67), C69(H69), C70(H70), C72(H72), C73(H73),
 C75(H75), C76(H76), C78(H78), C79(H79), C81(H81), C82(H82), C84(H84), C85(H85),
  C87(H87), C88(H88)
5.d Idealised Me refined as rotating group:
 C6E(H6EA,H6EB,H6EC), C6L(H6LA,H6LB,H6LC), C6O(H6OA,H6OB,H6OC)
;
_shelx_res_checksum              50881
_olex2_submission_special_instructions 'No special instructions were received'