A single-component white-light-emitting hybrid copper(I) halide constructed using a supramolecular cation for WLEDs.
Zhang, Rong-Yan; Zhu, Ting; Zhang, Jin; Shao, Dong-Sheng; Ma, Ying-Zhao; Peng, Guo; Ren, Xiao-Ming; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14359–14366; doi:10.1039/d5dt01801c

data_7719309
_publ_section_title
;
 A single-component white-light-emitting hybrid copper(I) halide
 constructed using a supramolecular cation for WLEDs.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14359
_journal_page_last               14366
_journal_paper_doi               10.1039/d5dt01801c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'Cu2 I4, 1.717(C12 H24 O6), 0.283(C12 H23 O6), 2(C10 H18 N)'
_chemical_formula_sum            'C44 H83.72 Cu2 I4 N2 O12'
_chemical_formula_weight         1467.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-07 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.77
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.0514(9)
_cell_length_b                   15.4788(3)
_cell_length_c                   25.5006(6)
_cell_measurement_reflns_used    39738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5100
_cell_measurement_theta_min      2.0540
_cell_volume                     11673.8(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            113737
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.666
_diffrn_reflns_theta_min         2.065
_exptl_absorpt_coefficient_mu    2.896
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       cube
_exptl_crystal_F_000             5822
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         14344
_refine_ls_number_restraints     3753
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0622P)^2^+43.4301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8784
_reflns_number_total             14344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01801c1.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7719309.cif.'
_cod_original_cell_volume        11674.2(4)
_cod_database_code               7719309
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H,H,H,H) groups
2. Restrained distances
 C1-C3 = C1-C4 = C2-C5 = C5-C10 = C5-C6 = C10-C9 = C8-C7
 1.53 with sigma of 0.02
 C1-C2 = C3-C7 = C4-C9 = C7-C6
 1.54 with sigma of 0.02
 C9-C8
 1.52 with sigma of 0.02
 C1A-C3A = C1A-C4A = C2A-C6A = C6A-C5A = C6A-C7A = C5A-C10A = C9A-C8A
 1.53 with sigma of 0.02
 C1A-C2A = C3A-C8A = C4A-C10A = C8A-C7A
 1.54 with sigma of 0.02
 C10A-C9A
 1.52 with sigma of 0.02
 C29A-C28A = C29A-C26A = C30A-C31A = C31A-C25A = C31A-C32A = C25A-C23A = C24A-
 C27A
 1.53 with sigma of 0.02
 C29A-C30A = C28A-C27A = C26A-C23A = C27A-C32A
 1.54 with sigma of 0.02
 C23A-C24A
 1.52 with sigma of 0.02
 O6-C11 = O6-C22 = O1-C12 = O1-C13 = O2-C14 = O3-C16 = O3-C17 = O4-C19 = O4-
 C18 = O5-C21
 1.43 with sigma of 0.02
 O2-C15 = O5-C20
 1.42 with sigma of 0.02
 C11-C12 = C13-C14 = C15-C16 = C17-C18 = C19-C20 = C21-C22
 1.49 with sigma of 0.02
 C1-C7 = C1-C9
 2.52 with sigma of 0.04
 C1-C5
 2.54 with sigma of 0.04
 C3-C8 = C3-C6 = C4-C10 = C5-C7
 2.51 with sigma of 0.04
 C4-C8 = C2-C10 = C2-C6 = C5-C9 = C10-C8 = C8-C6
 2.5 with sigma of 0.04
 C9-C7
 2.49 with sigma of 0.04
 C1A-C8A = C1A-C10A
 2.52 with sigma of 0.04
 C1A-C6A
 2.54 with sigma of 0.04
 C3A-C9A = C3A-C7A = C4A-C5A = C6A-C8A
 2.51 with sigma of 0.04
 C4A-C9A = C2A-C5A = C2A-C7A = C6A-C10A = C5A-C9A = C9A-C7A
 2.5 with sigma of 0.04
 C10A-C8A
 2.49 with sigma of 0.04
 C29A-C27A = C29A-C23A
 2.52 with sigma of 0.04
 C29A-C31A
 2.54 with sigma of 0.04
 C28A-C24A = C28A-C32A = C26A-C25A = C31A-C27A
 2.51 with sigma of 0.04
 C26A-C24A = C30A-C25A = C30A-C32A = C31A-C23A = C25A-C24A = C24A-C32A
 2.5 with sigma of 0.04
 C23A-C27A
 2.49 with sigma of 0.04
 O6-C12 = O6-C21 = O1-C11 = O1-C14 = O3-C15 = O4-C20 = O5-C22 = O5-C19
 2.37 with sigma of 0.04
 O2-C13 = O2-C16 = O3-C18
 2.38 with sigma of 0.04
 O4-C17
 2.36 with sigma of 0.04
 C1-C3 \\sim C1-C4 \\sim C1-C2 \\sim C5-C10 \\sim C10-C9 \\sim C9-C8 \\sim
C8-C7 \\sim C7-C6 \\sim C6-C5 \\sim C3-
 C7 \\sim C4-C9 \\sim C2-C5
 with sigma of 0.02
 C3-C4 \\sim C4-C2 \\sim C2-C3 \\sim C5-C7 \\sim C7-C9 \\sim C9-C5 \\sim C10-C6
\\sim C10-C8 \\sim C8-C6
 with sigma of 0.04
 C5-C8 \\sim C9-C6 \\sim C7-C10
 with sigma of 0.05
 C1A-C3A \\sim C1A-C4A \\sim C1A-C2A \\sim C6A-C5A \\sim C5A-C10A \\sim
C10A-C9A \\sim C9A-C8A \\sim C8A-
 C7A \\sim C7A-C6A \\sim C3A-C8A \\sim C4A-C10A \\sim C2A-C6A
 with sigma of 0.02
 C3A-C4A \\sim C4A-C2A \\sim C2A-C3A \\sim C6A-C8A \\sim C8A-C10A \\sim
C10A-C6A \\sim C5A-C7A \\sim C5A-
 C9A \\sim C9A-C7A
 with sigma of 0.04
 C6A-C9A \\sim C10A-C7A \\sim C8A-C5A
 with sigma of 0.05
 N1-C1A \\sim N1-C1
 with sigma of 0.02
 C29A-C28A \\sim C29A-C26A \\sim C29A-C30A \\sim C31A-C25A \\sim C25A-C23A
\\sim C23A-C24A \\sim C24A-
 C27A \\sim C27A-C32A \\sim C32A-C31A \\sim C28A-C27A \\sim C26A-C23A \\sim
C30A-C31A
 with sigma of 0.02
 C28A-C26A \\sim C26A-C30A \\sim C30A-C28A \\sim C31A-C27A \\sim C27A-C23A
\\sim C23A-C31A \\sim C25A-
 C32A \\sim C25A-C24A \\sim C24A-C32A
 with sigma of 0.04
 C31A-C24A \\sim C23A-C32A \\sim C27A-C25A
 with sigma of 0.05
 N2-C23A \\sim N2-C23
 with sigma of 0.02
 O6-C11 \\sim O6-C22 \\sim O1-C12 \\sim O1-C13 \\sim O2-C14 \\sim O2-C15 \\sim
O3-C16 \\sim O3-C17 \\sim O4-
 C18 \\sim O4-C19 \\sim O5-C20 \\sim O5-C21
 with sigma of 0.02
 C11-C12 \\sim C13-C14 \\sim C15-C16 \\sim C17-C18 \\sim C19-C20 \\sim C21-C22
 with sigma of 0.02
 C12-C13 \\sim C14-C15 \\sim C16-C17 \\sim C18-C19 \\sim C20-C21 \\sim C22-C11
 with sigma of 0.04
 O6-C12 \\sim O1-C14 \\sim O2-C16 \\sim O3-C18 \\sim O4-C20 \\sim O5-C22 \\sim
O1-C11 \\sim O2-C13 \\sim O3-
 C15 \\sim O4-C17 \\sim O5-C19 \\sim O6-C21
 with sigma of 0.04
 O6-C11 \\sim O6A-C11A
 with sigma of 0.02
 O6-C22 \\sim O6A-C22A
 with sigma of 0.02
 O1-C12 \\sim O1A-C12A
 with sigma of 0.02
 O1-C13 \\sim O1A-C13A
 with sigma of 0.02
 O2-C14 \\sim O2A-C14A
 with sigma of 0.02
 O2-C15 \\sim O2A-C15A
 with sigma of 0.02
 O3-C16 \\sim O3A-C16A
 with sigma of 0.02
 O3-C17 \\sim O3A-C17A
 with sigma of 0.02
 O4-C18 \\sim O4A-C18A
 with sigma of 0.02
 O4-C19 \\sim O4A-C19A
 with sigma of 0.02
 O5-C20 \\sim O5A-C20A
 with sigma of 0.02
 O5-C21 \\sim O5A-C21A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 O6-C12 \\sim O6A-C12A
 with sigma of 0.04
 O6-C21 \\sim O6A-C21A
 with sigma of 0.04
 O1-C11 \\sim O1A-C11A
 with sigma of 0.04
 O1-C14 \\sim O1A-C14A
 with sigma of 0.04
 O2-C13 \\sim O2A-C13A
 with sigma of 0.04
 O2-C16 \\sim O2A-C16A
 with sigma of 0.04
 O3-C15 \\sim O3A-C15A
 with sigma of 0.04
 O3-C18 \\sim O3A-C18A
 with sigma of 0.04
 O4-C17 \\sim O4A-C17A
 with sigma of 0.04
 O4-C20 \\sim O4A-C20A
 with sigma of 0.04
 O5-C19 \\sim O5A-C19A
 with sigma of 0.04
 O5-C22 \\sim O5A-C22A
 with sigma of 0.04
 C11-C22 \\sim C11A-C22A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.04
 O11-C42 \\sim O11A-C42A
 with sigma of 0.02
 O11-C43 \\sim O11A-C43A
 with sigma of 0.02
 O7-C35 \\sim O7A-C35A
 with sigma of 0.02
 O7-C34 \\sim O7A-C34A
 with sigma of 0.02
 O12-C44 \\sim O12A-C44A
 with sigma of 0.02
 O12-C33 \\sim O12A-C33A
 with sigma of 0.02
 O8-C36 \\sim O8A-C36A
 with sigma of 0.02
 O8-C37 \\sim O8A-C37A
 with sigma of 0.02
 O9-C38 \\sim O9A-C38A
 with sigma of 0.02
 O9-C39 \\sim O9A-C39A
 with sigma of 0.02
 O10-C41 \\sim O10A-C41A
 with sigma of 0.02
 O10-C40 \\sim O10A-C40A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 O11-C44 \\sim O11A-C44A
 with sigma of 0.04
 O11-C41 \\sim O11A-C41A
 with sigma of 0.04
 O7-C36 \\sim O7A-C36A
 with sigma of 0.04
 O7-C33 \\sim O7A-C33A
 with sigma of 0.04
 O12-C43 \\sim O12A-C43A
 with sigma of 0.04
 O12-C34 \\sim O12A-C34A
 with sigma of 0.04
 O8-C38 \\sim O8A-C38A
 with sigma of 0.04
 O8-C35 \\sim O8A-C35A
 with sigma of 0.04
 O9-C37 \\sim O9A-C37A
 with sigma of 0.04
 O9-C40 \\sim O9A-C40A
 with sigma of 0.04
 O10-C42 \\sim O10A-C42A
 with sigma of 0.04
 O10-C39 \\sim O10A-C39A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.04
 C44-C33 \\sim C44A-C33A
 with sigma of 0.04
 C41-C40 \\sim C41A-C40A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C35-C34 \\sim C35A-C34A
 with sigma of 0.04
 C36-C37 \\sim C36A-C37A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A \\sim C39-C40 \\sim C39A-C40A \\sim C38-C37 \\sim
C38A-C37A \\sim C35-C36 ~
 C35A-C36A \\sim C33-C34 \\sim C33A-C34A \\sim C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 O11-C43 \\sim O11-C42 \\sim O11A-C43A \\sim O11A-C42A \\sim O10-C41 \\sim
O10-C40 \\sim O10A-C41A ~
 O10A-C40A \\sim O9-C39 \\sim O9-C38 \\sim O9A-C39A \\sim O9A-C38A \\sim O8-C37
\\sim O8A-C37A \\sim O8-C36
 \\sim O8A-C36A \\sim O7-C35 \\sim O7-C34 \\sim O7A-C34A \\sim O12-C33 \\sim
O12A-C33A
 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: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C1 \\sim C1A \\sim C2 \\sim C2A \\sim C3 \\sim C3A \\sim C4 \\sim C4A \\sim C5
\\sim C5A \\sim C6 \\sim C6A \\sim C7 \\sim C7A \\sim C8 \\sim C8A \\sim C9
\\sim C9A \\sim C10 \\sim C10A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C23 \\sim C23A \\sim C24 \\sim C24A \\sim C25 \\sim C25A \\sim C26 \\sim C26A
\\sim C27 \\sim C27A \\sim C28 \\sim C28A \\sim C29 \\sim C29A \\sim C30 \\sim
C30A \\sim C31 \\sim C31A \\sim C32 \\sim C32A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim C11 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21
\\sim C22: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O1 \\sim O1A \\sim O2 \\sim O2A \\sim O3 \\sim O3A \\sim O4 \\sim O4A \\sim O5
\\sim O5A \\sim O6 \\sim O6A \\sim C11 \\sim C11A \\sim C12 \\sim C12A \\sim
C13 \\sim C13A \\sim C14 \\sim C14A \\sim C15 \\sim C15A \\sim C16 \\sim C16A
\\sim C17 \\sim C17A \\sim C18 \\sim C18A \\sim C19 \\sim C19A \\sim C20 \\sim
C20A \\sim C21 \\sim C21A \\sim C22 \\sim C22A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim C44 \\sim O7A \\sim O8A \\sim O9A \\sim O10A \\sim O11A \\sim O12A
\\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A
\\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A: 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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, O2, O3, O4, O5, O6, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21,
  C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(C1A)=Sof(C2A)=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(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(H2BF)=Sof(H2BG)=Sof(H2BH)=Sof(C23A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=
 Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29C)=Sof(C30A)=
 Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=1-FVAR(2)
 Sof(H2AC)=Sof(H2AD)=Sof(H2AE)=Sof(C23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32)=FVAR(2)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(C11A)=Sof(H11C)=
 Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=
 Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=
 Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=1-FVAR(3)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=FVAR(3)
 Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=Sof(C33A)=Sof(H33C)=
 Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=
 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=
 Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=
 Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(4)
 Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=
 Sof(H44A)=Sof(H44B)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C6A(H6AA), C7(H7), C8A(H8AA), C9(H9), C10A(H10C), C27A(H27C),
 C28(H28), C29A(H29C), C30(H30), C31A(H31C), C32(H32)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11A(H11C,H11D), C12(H12A,H12B), C12A(H12C,H12D), C13(H13A,
 H13B), C13A(H13C,H13D), C14(H14A,H14B), C14A(H14C,H14D), C15(H15A,H15B),
 C15A(H15C,H15D), C16(H16A,H16B), C16A(H16C,H16D), C17(H17A,H17B), C17A(H17C,
 H17D), C18(H18A,H18B), C19(H19A,H19B), C19A(H19C,H19D), C20(H20A,H20B),
 C20A(H20C,H20D), C21(H21A,H21B), C21A(H21C,H21D), C22(H22A,H22B), C22A(H22C,
 H22D), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C33A(H33C,H33D), C34A(H34C,
 H34D), C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D),
 C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,
 H43D), C44A(H44C,H44D), C2(H2A,H2B), C2A(H2AA,H2AB), C3(H3A,H3B), C3A(H3AA,
 H3AB), C4(H4A,H4B), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6(H6A,H6B), C7A(H7AA,
 H7AB), C8(H8A,H8B), C9A(H9AA,H9AB), C10(H10A,H10B), C24(H24A,H24B), C24A(H24C,
 H24D), C25(H25A,H25B), C25A(H25C,H25D), C26(H26A,H26B), C26A(H26C,H26D),
 C27(H27A,H27B), C28A(H28A,H28B), C29(H29A,H29B), C30A(H30A,H30B), C31(H31A,
 H31B), C32A(H32A,H32B)
6.c Aromatic/amide H refined with riding coordinates:
 C18A(H18C)
6.d Idealised Me refined as rotating group:
 N1(H1AA,H1AB,H1AC), N1(H1BD,H1BE,H1BF), N2(H2AC,H2AD,H2AE), N2(H2BF,H2BG,H2BH)
;
_shelx_res_checksum              6541
_shelx_hkl_checksum              34983
_olex2_submission_special_instructions 'No special instructions were received'