Stepwise deprotonation of truxene: structures, metal complexation, and charge-dependent optical properties.
Guo, Yumeng; Torchon, Herdya S.; Zhu, Yikun; Wei, Zheng; Zhang, Zhenyi; Han, Haixiang; Petrukhina, Marina A.; Zhou, Zheng; Chemical science 14 (2023) 13219–13227; doi:10.1039/d3sc04885c

data_1570224
_publ_section_title
;
 Stepwise deprotonation of truxene: structures, metal complexation, and
 charge-dependent optical properties.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              13219
_journal_page_last               13227
_journal_paper_doi               10.1039/d3sc04885c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C51 H64 Cs2 O12'
_chemical_formula_sum            'C51 H64 Cs2 O12'
_chemical_formula_weight         1134.84
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-06-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-08-18 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.744(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0136(10)
_cell_length_b                   12.7649(6)
_cell_length_c                   21.1357(10)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.97
_cell_volume                     4970.8(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_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_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            137974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.897
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.6987
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.0728 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8828.
The \l/2 correction factor is not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         12308
_refine_ls_number_restraints     3277
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0410
_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^)+10.7241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10973
_reflns_number_total             12308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04885c2.cif
_cod_data_source_block           str2973
_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 1570220--1570225.cif.
;
_cod_database_code               1570224
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C8-C26 \\sim C8A-C26A
 with sigma of 0.04
 C7-C10 \\sim C7A-C10A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C21 \\sim C1A-C21A
 with sigma of 0.02
 C9-C21 \\sim C9A-C21A
 with sigma of 0.04
 C2-C18 \\sim C2A-C18A
 with sigma of 0.02
 C13-C22 \\sim C13A-C22A
 with sigma of 0.04
 C3-C11 \\sim C3A-C11A
 with sigma of 0.02
 C3-C22 \\sim C3A-C22A
 with sigma of 0.02
 C16-C23 \\sim C16A-C23A
 with sigma of 0.04
 C4-C9 \\sim C4A-C9A
 with sigma of 0.02
 C4-C15 \\sim C4A-C15A
 with sigma of 0.02
 C4-C25 \\sim C4A-C25A
 with sigma of 0.02
 C6-C20 \\sim C6A-C20A
 with sigma of 0.04
 C5-C14 \\sim C5A-C14A
 with sigma of 0.02
 C5-C18 \\sim C5A-C18A
 with sigma of 0.02
 C5-C24 \\sim C5A-C24A
 with sigma of 0.02
 C11-C25 \\sim C11A-C25A
 with sigma of 0.04
 C12-C20 \\sim C12A-C20A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.02
 C6-C16 \\sim C6A-C16A
 with sigma of 0.02
 C15-C25 \\sim C15A-C25A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.02
 C7-C12 \\sim C7A-C12A
 with sigma of 0.02
 C7-C24 \\sim C7A-C24A
 with sigma of 0.02
 C8-C17 \\sim C8A-C17A
 with sigma of 0.02
 C9-C14 \\sim C9A-C14A
 with sigma of 0.02
 C7-C23 \\sim C7A-C23A
 with sigma of 0.04
 C8-C16 \\sim C8A-C16A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.02
 C10-C15 \\sim C10A-C15A
 with sigma of 0.02
 C9-C12 \\sim C9A-C12A
 with sigma of 0.04
 C10-C26 \\sim C10A-C26A
 with sigma of 0.02
 C9-C25 \\sim C9A-C25A
 with sigma of 0.04
 C10-C17 \\sim C10A-C17A
 with sigma of 0.04
 C11-C19 \\sim C11A-C19A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C12-C23 \\sim C12A-C23A
 with sigma of 0.02
 C12-C15 \\sim C12A-C15A
 with sigma of 0.04
 C12-C26 \\sim C12A-C26A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.02
 C14-C18 \\sim C14A-C18A
 with sigma of 0.04
 C13-C19 \\sim C13A-C19A
 with sigma of 0.02
 C13-C27 \\sim C13A-C27A
 with sigma of 0.02
 C15-C27 \\sim C15A-C27A
 with sigma of 0.04
 C14-C21 \\sim C14A-C21A
 with sigma of 0.02
 C16-C20 \\sim C16A-C20A
 with sigma of 0.02
 C17-C23 \\sim C17A-C23A
 with sigma of 0.02
 C17-C26 \\sim C17A-C26A
 with sigma of 0.02
 C6-C17 \\sim C6A-C17A
 with sigma of 0.04
 C19-C25 \\sim C19A-C25A
 with sigma of 0.02
 C7-C14 \\sim C7A-C14A
 with sigma of 0.04
 C20-C23 \\sim C20A-C23A
 with sigma of 0.02
 C8-C23 \\sim C8A-C23A
 with sigma of 0.04
 C22-C27 \\sim C22A-C27A
 with sigma of 0.02
 C9-C15 \\sim C9A-C15A
 with sigma of 0.04
 C9-C24 \\sim C9A-C24A
 with sigma of 0.04
 C10-C13 \\sim C10A-C13A
 with sigma of 0.04
 C10-C23 \\sim C10A-C23A
 with sigma of 0.04
 C11-C22 \\sim C11A-C22A
 with sigma of 0.04
 C12-C17 \\sim C12A-C17A
 with sigma of 0.04
 C12-C24 \\sim C12A-C24A
 with sigma of 0.04
 C13-C25 \\sim C13A-C25A
 with sigma of 0.04
 C14-C24 \\sim C14A-C24A
 with sigma of 0.04
 C15-C19 \\sim C15A-C19A
 with sigma of 0.04
 C15-C26 \\sim C15A-C26A
 with sigma of 0.04
 C17-C20 \\sim C17A-C20A
 with sigma of 0.04
 C1-C14 \\sim C1A-C14A
 with sigma of 0.04
 C18-C24 \\sim C18A-C24A
 with sigma of 0.04
 C1-C18 \\sim C1A-C18A
 with sigma of 0.04
 C19-C27 \\sim C19A-C27A
 with sigma of 0.04
 C2-C5 \\sim C2A-C5A
 with sigma of 0.04
 C2-C21 \\sim C2A-C21A
 with sigma of 0.04
 C3-C19 \\sim C3A-C19A
 with sigma of 0.04
 C3-C27 \\sim C3A-C27A
 with sigma of 0.04
 C23-C26 \\sim C23A-C26A
 with sigma of 0.04
 C4-C7 \\sim C4A-C7A
 with sigma of 0.04
 C4-C10 \\sim C4A-C10A
 with sigma of 0.04
 C4-C13 \\sim C4A-C13A
 with sigma of 0.04
 C4-C14 \\sim C4A-C14A
 with sigma of 0.04
 C4-C19 \\sim C4A-C19A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C5-C21 \\sim C5A-C21A
 with sigma of 0.04
 O005-C00J \\sim O0-C00K
 with sigma of 0.02
 O005-C00Y \\sim O0-C1B
 with sigma of 0.02
 C00J-C00Y \\sim C00K-C1B
 with sigma of 0.04
 C00W-C016 \\sim C00X-C1D
 with sigma of 0.04
 O005-C00W \\sim O0-C00X
 with sigma of 0.04
 O008-C00J \\sim O1-C00K
 with sigma of 0.04
 Cs2-O005 \\sim Cs2-O0
 with sigma of 0.02
 O00B-C01I \\sim O2-C01J
 with sigma of 0.04
 O00C-C00Y \\sim O3-C1B
 with sigma of 0.04
 O00D-C015 \\sim O4-C1C
 with sigma of 0.04
 C01I-C01T \\sim C01J-C01U
 with sigma of 0.04
 O00E-C01O \\sim O00F-C01P
 with sigma of 0.04
 C00F-C015 \\sim C28-C1C
 with sigma of 0.04
 O008-C00F \\sim O1-C28
 with sigma of 0.02
 O008-C015 \\sim O1-C1C
 with sigma of 0.02
 O00B-C011 \\sim O2-C0
 with sigma of 0.02
 O00B-C01B \\sim O2-C01C
 with sigma of 0.02
 O005-C00F \\sim O0-C28
 with sigma of 0.04
 O00C-C00W \\sim O3-C00X
 with sigma of 0.02
 O00C-C016 \\sim O3-C1D
 with sigma of 0.02
 O008-C01E \\sim O1-C01F
 with sigma of 0.04
 O00B-C016 \\sim O2-C1D
 with sigma of 0.04
 O00D-C01E \\sim O4-C01F
 with sigma of 0.02
 O00D-C01O \\sim O4-C01P
 with sigma of 0.02
 O00C-C011 \\sim O3-C0
 with sigma of 0.04
 O00E-C01I \\sim O00F-C01J
 with sigma of 0.02
 O00E-C01T \\sim O00F-C01U
 with sigma of 0.02
 O00D-C01T \\sim O4-C01U
 with sigma of 0.04
 C00F-C00J \\sim C28-C00K
 with sigma of 0.02
 O00E-C01B \\sim O00F-C01C
 with sigma of 0.04
 C00W-C00Y \\sim C00X-C1B
 with sigma of 0.02
 C011-C016 \\sim C0-C1D
 with sigma of 0.02
 C011-C01B \\sim C0-C01C
 with sigma of 0.04
 C015-C01E \\sim C1C-C01F
 with sigma of 0.02
 C01B-C01I \\sim C01C-C01J
 with sigma of 0.02
 C01E-C01O \\sim C01F-C01P
 with sigma of 0.04
 C01O-C01T \\sim C01P-C01U
 with sigma of 0.02
 O003-C00H \\sim O5-C1E
 with sigma of 0.02
 O003-C00I \\sim O5-C1F
 with sigma of 0.02
 O004-C00G \\sim O6-C29
 with sigma of 0.02
 O004-C00P \\sim O6-C00Q
 with sigma of 0.02
 O006-C00M \\sim O7-C1G
 with sigma of 0.02
 O006-C013 \\sim O7-C1J
 with sigma of 0.02
 O00A-C013 \\sim O10-C1J
 with sigma of 0.04
 O004-C00N \\sim O6-C1H
 with sigma of 0.04
 O006-C01D \\sim O7-C1L
 with sigma of 0.04
 C00H-C00I \\sim C1E-C1F
 with sigma of 0.04
 C013-C01D \\sim C1J-C1L
 with sigma of 0.02
 C00M-C013 \\sim C1G-C1J
 with sigma of 0.04
 O003-C00S \\sim O5-C00T
 with sigma of 0.04
 C00O-C014 \\sim C1I-C1K
 with sigma of 0.04
 O007-C00P \\sim O8-C00Q
 with sigma of 0.04
 O009-C00Z \\sim O9-C00{
 with sigma of 0.04
 O003-C00G \\sim O5-C29
 with sigma of 0.04
 O004-C00I \\sim O6-C1F
 with sigma of 0.04
 O006-C00O \\sim O7-C1I
 with sigma of 0.04
 O007-C014 \\sim O8-C1K
 with sigma of 0.04
 O009-C00M \\sim O9-C1G
 with sigma of 0.04
 C00Z-C014 \\sim C00{-C1K
 with sigma of 0.02
 O00A-C00H \\sim O10-C1E
 with sigma of 0.04
 O007-C00N \\sim O8-C1H
 with sigma of 0.02
 O007-C00Z \\sim O8-C00{
 with sigma of 0.02
 C00G-C00P \\sim C29-C00Q
 with sigma of 0.04
 O009-C00O \\sim O9-C1I
 with sigma of 0.02
 O009-C014 \\sim O9-C1K
 with sigma of 0.02
 C00N-C00Z \\sim C1H-C00{
 with sigma of 0.04
 O00A-C00S \\sim O10-C00T
 with sigma of 0.02
 O00A-C01D \\sim O10-C1L
 with sigma of 0.02
 C00G-C00I \\sim C29-C1F
 with sigma of 0.02
 C00H-C00S \\sim C1E-C00T
 with sigma of 0.02
 C00S-C01D \\sim C00T-C1L
 with sigma of 0.04
 C00M-C00O \\sim C1G-C1I
 with sigma of 0.02
 C00N-C00P \\sim C1H-C00Q
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A
\\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim
C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim
C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O005 \\sim O008 \\sim O00B \\sim O00C \\sim O00D \\sim O00E \\sim C00F \\sim
C00J \\sim C00W \\sim C00Y \\sim C011 \\sim C015 \\sim C016 \\sim C01B \\sim
C01E \\sim C01I \\sim C01O \\sim C01T \\sim O0 \\sim O1 \\sim O2 \\sim O3 \\sim
O4 \\sim O00F \\sim C28 \\sim C00K \\sim C00X \\sim C1B \\sim C0 \\sim C1C
\\sim C1D \\sim C01C \\sim C01F \\sim C01J \\sim C01P \\sim C01U: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O003 \\sim O004 \\sim O006 \\sim O007 \\sim O009 \\sim O00A \\sim C00G \\sim
C00H \\sim C00I \\sim C00M \\sim C00N \\sim C00O \\sim C00P \\sim C00S \\sim
C00Z \\sim C013 \\sim C014 \\sim C01D \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim
O9 \\sim O10 \\sim C29 \\sim C1E \\sim C1F \\sim C1G \\sim C1H \\sim C1I \\sim
C00Q \\sim C00T \\sim C00{ \\sim C1J \\sim C1K \\sim C1L: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C1A, C2A, C3A, C4A, C5A, C6A,
  C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A,
 C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O005, O008, O00B, O00C, O00D, O00E, C00F, C00J, C00W, C00Y, C011, C015, C016,
 C01B, C01E, C01I, C01O, C01T, O0, O1, O2, O3, O4, O00F, C28, C00K, C00X, C1B,
 C0, C1C, C1D, C01C, C01F, C01J, C01P, C01U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O003, O004, O006, O007, O009, O00A, C00G, C00H, C00I, C00M, C00N, C00O, C00P,
 C00S, C00Z, C013, C014, C01D, O5, O6, O7, O8, O9, O10, C29, C1E, C1F, C1G, C1H,
  C1I, C00Q, C00T, C00{, C1J, C1K, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(C6)=
 Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=
 Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=FVAR(1)
 Sof(O0)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O00F)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(C00K)=Sof(H5)=Sof(HD)=Sof(C00X)=Sof(H7)=Sof(HE)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C01C)=Sof(H01W)=Sof(H01X)=Sof(C01F)=Sof(H01Y)=
 Sof(HF)=Sof(C01J)=Sof(H01Z)=Sof(HG)=Sof(C01P)=Sof(H01)=Sof(HH)=Sof(C01U)=
 Sof(H9)=Sof(HI)=1-FVAR(2)
 Sof(O005)=Sof(O008)=Sof(O00B)=Sof(O00C)=Sof(O00D)=Sof(O00E)=Sof(C00F)=
 Sof(H00Y)=Sof(H)=Sof(C00J)=Sof(H00Z)=Sof(HA)=Sof(C00W)=Sof(H00)=Sof(HB)=
 Sof(C00Y)=Sof(H4)=Sof(HC)=Sof(C011)=Sof(H01G)=Sof(H01H)=Sof(C015)=Sof(H01I)=
 Sof(H01J)=Sof(C016)=Sof(H01K)=Sof(H01L)=Sof(C01B)=Sof(H01M)=Sof(H01N)=
 Sof(C01E)=Sof(H01O)=Sof(H01P)=Sof(C01I)=Sof(H01Q)=Sof(H01R)=Sof(C01O)=
 Sof(H01S)=Sof(H01T)=Sof(C01T)=Sof(H01U)=Sof(H01V)=FVAR(2)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 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)=Sof(C00Q)=
 Sof(H00S)=Sof(H00T)=Sof(C00T)=Sof(H00U)=Sof(H00V)=Sof(C00{)=Sof(H00W)=
 Sof(H00X)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C1L)=
 Sof(H1LA)=Sof(H1LB)=1-FVAR(3)
 Sof(O003)=Sof(O004)=Sof(O006)=Sof(O007)=Sof(O009)=Sof(O00A)=Sof(C00G)=
 Sof(H00A)=Sof(H00B)=Sof(C00H)=Sof(H00C)=Sof(H00D)=Sof(C00I)=Sof(H00E)=
 Sof(H00F)=Sof(C00M)=Sof(H00G)=Sof(H00H)=Sof(C00N)=Sof(H00I)=Sof(H00J)=
 Sof(C00O)=Sof(H00K)=Sof(H00L)=Sof(C00P)=Sof(H00M)=Sof(H00N)=Sof(C00S)=
 Sof(H00O)=Sof(H00P)=Sof(C00Z)=Sof(H00Q)=Sof(H00R)=Sof(C013)=Sof(H01A)=
 Sof(H01B)=Sof(C014)=Sof(H01C)=Sof(H01D)=Sof(C01D)=Sof(H01E)=Sof(H01F)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C00F(H00Y,H), C00G(H00A,H00B), C00H(H00C,H00D), C00I(H00E,H00F), C00J(H00Z,
 HA), C00M(H00G,H00H), C00N(H00I,H00J), C00O(H00K,H00L), C00P(H00M,H00N),
 C00S(H00O,H00P), C00W(H00,HB), C00Y(H4,HC), C00Z(H00Q,H00R), C011(H01G,H01H),
 C013(H01A,H01B), C014(H01C,H01D), C015(H01I,H01J), C016(H01K,H01L), C01B(H01M,
 H01N), C01D(H01E,H01F), C01E(H01O,H01P), C01I(H01Q,H01R), C01O(H01S,H01T),
 C25(H25A,H25B), C01T(H01U,H01V), C25A(H25C,H25D), C28(H28A,H28B), C00K(H5,HD),
 C00X(H7,HE), C1B(H1BA,H1BB), C0(H0A,H0B), C1C(H1CA,H1CB), C1D(H1DA,H1DB),
 C01C(H01W,H01X), C01F(H01Y,HF), C01J(H01Z,HG), C01P(H01,HH), C01U(H9,HI),
 C29(H29A,H29B), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1H(H1HA,H1HB),
  C1I(H1IA,H1IB), C00Q(H00S,H00T), C00T(H00U,H00V), C00{(H00W,H00X), C1J(H1JA,
 H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C11(H11), C16(H16), C18(H18),
 C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27), C1A(H1A), C2A(H2A),
  C3A(H3A), C6A(H6A), C8A(H8A), C11A(H11A), C16A(H16A), C18A(H18A), C20A(H20A),
 C21A(H21A), C22A(H22A), C24A(H24A), C26A(H26A), C27A(H27A)
;
_shelx_res_checksum              31858
_shelx_hkl_checksum              71079
_olex2_submission_special_instructions 'No special instructions were received'