Metal ligand cooperativity in the direct carboxylation and esterification of terminal alkynes by Cu-CNC complexes bearing 2,6-lutidine linkers.
Back, Nick; Guthrie, Emylie; Zhu, Chengxu; de Visser, Sam P.; Tahsini, Laleh; Chemical science 17 (2026) 2087–2101; doi:10.1039/d5sc08379f

data_1576743
_publ_section_title
;
 Metal ligand cooperativity in the direct carboxylation and esterification
 of terminal alkynes by Cu-CNC complexes bearing 2,6-lutidine linkers.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              2087
_journal_page_last               2101
_journal_paper_doi               10.1039/d5sc08379f
_journal_volume                  17
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H24 Cu N5'
_chemical_formula_sum            'C19 H24 Cu N5'
_chemical_formula_weight         385.97
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2025-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-09 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   10.6182(2)
_cell_length_b                   10.6182(2)
_cell_length_c                   43.2847(14)
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.186
_cell_measurement_theta_min      2.264
_cell_volume                     4226.36(18)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS Inc, 2024)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS Inc, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon 3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            70697
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_min         2.215
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0737 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.9465.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1818
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1346
_refine_ls_number_reflns         11553
_refine_ls_number_restraints     3981
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0196P)^2^+4.4951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10020
_reflns_number_total             11553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08379f2.cif
_cod_data_source_block           tah25_10
_cod_original_cell_volume        4226.4(2)
_cod_database_code               1576743
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.866
_shelx_estimated_absorpt_t_min   0.781
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.92(2)
 0.08(2)
2. 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
3. Restrained distances
 Cu1-C1 \\sim Cu1-C1A
 with sigma of 0.02
 Cu1-C11 \\sim Cu1-C11A
 with sigma of 0.02
 Cu1-N3 \\sim Cu1-N3A
 with sigma of 0.02
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.02
 N1-C14 \\sim N1A-C14A
 with sigma of 0.02
 N5-C11 \\sim N5A-C11A
 with sigma of 0.02
 N5-C12 \\sim N5A-C12A
 with sigma of 0.02
 N5-C17 \\sim N5A-C17A
 with sigma of 0.02
 C1-N2 \\sim C1A-N2A
 with sigma of 0.02
 C11-N4 \\sim C11A-N4A
 with sigma of 0.02
 N2-C3 \\sim N2A-C3A
 with sigma of 0.02
 N2-C4 \\sim N2A-C4A
 with sigma of 0.02
 N4-C13 \\sim N4A-C13A
 with sigma of 0.02
 N4-C10 \\sim N4A-C10A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 C5-C9 \\sim C5A-C9A
 with sigma of 0.02
 C5-N3 \\sim C5A-N3A
 with sigma of 0.02
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C6-C10 \\sim C6A-C10A
 with sigma of 0.02
 C6-N3 \\sim C6A-N3A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C16-C14 \\sim C16A-C14A
 with sigma of 0.02
 C9-C8 \\sim C9A-C8A
 with sigma of 0.02
 C19-C17 \\sim C18A-C17A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C17-C18 \\sim C17A-C19A
 with sigma of 0.02
 Cu1-N1 \\sim Cu1-N1A
 with sigma of 0.04
 Cu1-N5 \\sim Cu1-N5A
 with sigma of 0.04
 Cu1-N2 \\sim Cu1-N2A
 with sigma of 0.04
 Cu1-N4 \\sim Cu1-N4A
 with sigma of 0.04
 Cu1-C5 \\sim Cu1-C5A
 with sigma of 0.04
 Cu1-C6 \\sim Cu1-C6A
 with sigma of 0.04
 N1-N2 \\sim N1A-N2A
 with sigma of 0.04
 N1-C3 \\sim N1A-C3A
 with sigma of 0.04
 N1-C16 \\sim N1A-C16A
 with sigma of 0.04
 N1-C15 \\sim N1A-C15A
 with sigma of 0.04
 N5-N4 \\sim N5A-N4A
 with sigma of 0.04
 N5-C13 \\sim N5A-C13A
 with sigma of 0.04
 N5-C19 \\sim N5A-C18A
 with sigma of 0.04
 N5-C18 \\sim N5A-C19A
 with sigma of 0.04
 C1-C11 \\sim C1A-C11A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.04
 C1-C14 \\sim C1A-C14A
 with sigma of 0.04
 C1-N3 \\sim C1A-N3A
 with sigma of 0.04
 C1-C4 \\sim C1A-C4A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
 C11-C17 \\sim C11A-C17A
 with sigma of 0.04
 C11-C10 \\sim C11A-C10A
 with sigma of 0.04
 C11-N3 \\sim C11A-N3A
 with sigma of 0.04
 N2-C2 \\sim N2A-C2A
 with sigma of 0.04
 N2-C5 \\sim N2A-C5A
 with sigma of 0.04
 N4-C12 \\sim N4A-C12A
 with sigma of 0.04
 N4-C6 \\sim N4A-C6A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.04
 C13-C10 \\sim C13A-C10A
 with sigma of 0.04
 C2-C14 \\sim C2A-C14A
 with sigma of 0.04
 C12-C17 \\sim C12A-C17A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 C5-C8 \\sim C5A-C8A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C7-C10 \\sim C7A-C10A
 with sigma of 0.04
 C7-N3 \\sim C7A-N3A
 with sigma of 0.04
 C16-C15 \\sim C16A-C15A
 with sigma of 0.04
 C9-N3 \\sim C9A-N3A
 with sigma of 0.04
 C9-C4 \\sim C9A-C4A
 with sigma of 0.04
 C19-C18 \\sim C18A-C19A
 with sigma of 0.04
 C10-N3 \\sim C10A-N3A
 with sigma of 0.04
 N3-C4 \\sim N3A-C4A
 with sigma of 0.04
 Cu3-C49 \\sim Cu3A-C49A
 with sigma of 0.02
 Cu3-N13 \\sim Cu3A-N13A
 with sigma of 0.02
 Cu3-C39 \\sim Cu3A-C39A
 with sigma of 0.02
 N12-C42 \\sim N12A-C42A
 with sigma of 0.02
 N12-C39 \\sim N12A-C39A
 with sigma of 0.02
 N12-C41 \\sim N12A-C41A
 with sigma of 0.02
 N14-C49 \\sim N14A-C49A
 with sigma of 0.02
 N14-C48 \\sim N14A-C48A
 with sigma of 0.02
 N14-C51 \\sim N14A-C51A
 with sigma of 0.02
 N15-C49 \\sim N15A-C49A
 with sigma of 0.02
 N15-C50 \\sim N15A-C50A
 with sigma of 0.02
 N15-C55 \\sim N15A-C55A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C57-C55 \\sim C57A-C55A
 with sigma of 0.02
 C44-C48 \\sim C44A-C48A
 with sigma of 0.02
 C51-C50 \\sim C51A-C50A
 with sigma of 0.02
 N11-C39 \\sim N11A-C39A
 with sigma of 0.02
 N11-C40 \\sim N11A-C40A
 with sigma of 0.02
 N11-C52 \\sim N11A-C52A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 C52-C54 \\sim C52A-C54A
 with sigma of 0.02
 Cu3-N12 \\sim Cu3A-N12A
 with sigma of 0.04
 Cu3-N14 \\sim Cu3A-N14A
 with sigma of 0.04
 Cu3-N15 \\sim Cu3A-N15A
 with sigma of 0.04
 Cu3-N11 \\sim Cu3A-N11A
 with sigma of 0.04
 N12-N11 \\sim N12A-N11A
 with sigma of 0.04
 N12-C40 \\sim N12A-C40A
 with sigma of 0.04
 N14-N15 \\sim N14A-N15A
 with sigma of 0.04
 N14-C50 \\sim N14A-C50A
 with sigma of 0.04
 N15-C57 \\sim N15A-C57A
 with sigma of 0.04
 N15-C51 \\sim N15A-C51A
 with sigma of 0.04
 N15-C56 \\sim N15A-C56A
 with sigma of 0.04
 C42-C39 \\sim C42A-C39A
 with sigma of 0.04
 C42-C41 \\sim C42A-C41A
 with sigma of 0.04
 C49-C48 \\sim C49A-C48A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C49-C50 \\sim C49A-C50A
 with sigma of 0.04
 C49-C39 \\sim C49A-C39A
 with sigma of 0.04
 C49-C55 \\sim C49A-C55A
 with sigma of 0.04
 C57-C56 \\sim C57A-C56A
 with sigma of 0.04
 C48-C51 \\sim C48A-C51A
 with sigma of 0.04
 C50-C55 \\sim C50A-C55A
 with sigma of 0.04
 N11-C53 \\sim N11A-C53A
 with sigma of 0.04
 N11-C54 \\sim N11A-C54A
 with sigma of 0.04
 N11-C41 \\sim N11A-C41A
 with sigma of 0.04
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
 C39-C52 \\sim C39A-C52A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C40-C52 \\sim C40A-C52A
 with sigma of 0.04
 C53-C54 \\sim C53A-C54A
 with sigma of 0.04
 Cu2-C30 \\sim Cu2A-C30A
 with sigma of 0.02
 Cu2-N8 \\sim Cu2A-N8A
 with sigma of 0.02
 Cu2-C20 \\sim Cu2A-C20A
 with sigma of 0.02
 N7-C23 \\sim N7A-C23A
 with sigma of 0.02
 N7-C22 \\sim N7A-C22A
 with sigma of 0.02
 N7-C20 \\sim N7A-C20A
 with sigma of 0.02
 N9-C30 \\sim N9A-C30A
 with sigma of 0.02
 N9-C32 \\sim N9A-C32A
 with sigma of 0.02
 N9-C29 \\sim N9A-C29A
 with sigma of 0.02
 N10-C30 \\sim N10A-C30A
 with sigma of 0.02
 N10-C31 \\sim N10A-C31A
 with sigma of 0.02
 N10-C36 \\sim N10A-C36A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 N8-C25 \\sim N8A-C25A
 with sigma of 0.02
 N8-C24 \\sim N8A-C24A
 with sigma of 0.02
 C38-C36 \\sim C38A-C36A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 N6-C21 \\sim N6A-C21A
 with sigma of 0.02
 N6-C33 \\sim N6A-C33A
 with sigma of 0.02
 N6-C20 \\sim N6A-C20A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C25-C29 \\sim C25A-C29A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-C35 \\sim C33A-C35A
 with sigma of 0.02
 C28-C24 \\sim C28A-C24A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 Cu2-N7 \\sim Cu2A-N7A
 with sigma of 0.04
 Cu2-N9 \\sim Cu2A-N9A
 with sigma of 0.04
 Cu2-N10 \\sim Cu2A-N10A
 with sigma of 0.04
 Cu2-N6 \\sim Cu2A-N6A
 with sigma of 0.04
 Cu2-C25 \\sim Cu2A-C25A
 with sigma of 0.04
 Cu2-C24 \\sim Cu2A-C24A
 with sigma of 0.04
 N7-N6 \\sim N7A-N6A
 with sigma of 0.04
 N7-C21 \\sim N7A-C21A
 with sigma of 0.04
 N7-C24 \\sim N7A-C24A
 with sigma of 0.04
 N9-N10 \\sim N9A-N10A
 with sigma of 0.04
 N9-C31 \\sim N9A-C31A
 with sigma of 0.04
 N9-C25 \\sim N9A-C25A
 with sigma of 0.04
 N10-C37 \\sim N10A-C37A
 with sigma of 0.04
 N10-C38 \\sim N10A-C38A
 with sigma of 0.04
 N10-C32 \\sim N10A-C32A
 with sigma of 0.04
 C23-N8 \\sim C23A-N8A
 with sigma of 0.04
 C23-C22 \\sim C23A-C22A
 with sigma of 0.04
 C23-C28 \\sim C23A-C28A
 with sigma of 0.04
 C23-C20 \\sim C23A-C20A
 with sigma of 0.04
 C30-N8 \\sim C30A-N8A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C20 \\sim C30A-C20A
 with sigma of 0.04
 C30-C29 \\sim C30A-C29A
 with sigma of 0.04
 C30-C36 \\sim C30A-C36A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.04
 N8-C28 \\sim N8A-C28A
 with sigma of 0.04
 N8-C20 \\sim N8A-C20A
 with sigma of 0.04
 N8-C26 \\sim N8A-C26A
 with sigma of 0.04
 N8-C29 \\sim N8A-C29A
 with sigma of 0.04
 C31-C36 \\sim C31A-C36A
 with sigma of 0.04
 C32-C29 \\sim C32A-C29A
 with sigma of 0.04
 N6-C22 \\sim N6A-C22A
 with sigma of 0.04
 N6-C34 \\sim N6A-C34A
 with sigma of 0.04
 N6-C35 \\sim N6A-C35A
 with sigma of 0.04
 C22-C20 \\sim C22A-C20A
 with sigma of 0.04
 C21-C33 \\sim C21A-C33A
 with sigma of 0.04
 C21-C20 \\sim C21A-C20A
 with sigma of 0.04
 C25-C24 \\sim C25A-C24A
 with sigma of 0.04
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C33-C20 \\sim C33A-C20A
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C24-C27 \\sim C24A-C27A
 with sigma of 0.04
 C26-C29 \\sim C26A-C29A
 with sigma of 0.04
 C34-C35 \\sim C34A-C35A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Cu1 \\sim N1 \\sim N1A \\sim N2 \\sim N2A \\sim N3 \\sim N3A \\sim N4 \\sim N4A
\\sim N5 \\sim N5A \\sim 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 \\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: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Cu3 \\sim Cu3A \\sim N11 \\sim N11A \\sim N12 \\sim N12A \\sim N13 \\sim C43
\\sim C47 \\sim C46 \\sim C45 \\sim C44 \\sim N13A \\sim C43A \\sim C47A \\sim
C46A \\sim C45A \\sim C44A \\sim N14 \\sim N14A \\sim N15 \\sim N15A \\sim C39
\\sim C39A \\sim C40 \\sim C40A \\sim C41 \\sim C41A \\sim C42 \\sim C42A \\sim
C48 \\sim C48A \\sim C49 \\sim C49A \\sim C50 \\sim C50A \\sim C51 \\sim C51A
\\sim C52 \\sim C52A \\sim C53 \\sim C53A \\sim C54 \\sim C54A \\sim C55 \\sim
C55A \\sim C56 \\sim C56A \\sim C57 \\sim C57A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Cu2 \\sim Cu2A \\sim N6 \\sim N6A \\sim N7 \\sim N7A \\sim N8 \\sim N8A \\sim
N9 \\sim N9A \\sim N10 \\sim N10A \\sim C20 \\sim C20A \\sim C21 \\sim C21A
\\sim C22 \\sim C22A \\sim 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 \\sim
C33 \\sim C33A \\sim C34 \\sim C34A \\sim C35 \\sim C35A \\sim C36 \\sim C36A
\\sim C37 \\sim C37A \\sim C38 \\sim C38A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 Cu1, N1, N1A, N2, N2A, N3, N3A, N4, N4A, N5, N5A, C1, C1A, C2, C2A, C3, C3A,
 C4, C4A, C5, C5A, C6, C6A, C7, C7A, C8, C8A, C9, C9A, C10, C10A, C11, C11A,
 C12, C12A, C13, C13A, C14, C14A, C15, C15A, C16, C16A, C17, C17A, C18, C18A,
 C19, C19A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cu3, Cu3A, N11, N11A, N12, N12A, N13, C43, C47, C46, C45, C44, N13A, C43A,
 C47A, C46A, C45A, C44A, N14, N14A, N15, N15A, C39, C39A, C40, C40A, C41, C41A,
 C42, C42A, C48, C48A, C49, C49A, C50, C50A, C51, C51A, C52, C52A, C53, C53A,
 C54, C54A, C55, C55A, C56, C56A, C57, C57A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cu2, Cu2A, N6, N6A, N7, N7A, N8, N8A, N9, N9A, N10, N10A, C20, C20A, C21,
 C21A, C22, C22A, C23, C23A, C24, C24A, C25, C25A, C26, C26A, C27, C27A, C28,
 C28A, C29, C29A, C30, C30A, C31, C31A, C32, C32A, C33, C33A, C34, C34A, C35,
 C35A, C36, C36A, C37, C37A, C38, C38A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(N4A)=Sof(N5A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10c)=Sof(H10d)=Sof(C11A)=
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15d)=Sof(H15e)=Sof(H15f)=Sof(C16A)=Sof(H16d)=Sof(H16e)=Sof(H16f)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18d)=Sof(H18e)=Sof(H18f)=Sof(C19A)=
 Sof(H19d)=Sof(H19e)=Sof(H19f)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(N5)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(C11)=Sof(C12)=Sof(H12)=
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15a)=Sof(H15b)=Sof(H15c)=
 Sof(C16)=Sof(H16a)=Sof(H16b)=Sof(H16c)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18a)=
 Sof(H18b)=Sof(H18c)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=FVAR(1)
 Sof(Cu3A)=Sof(N11A)=Sof(N12A)=Sof(N13A)=Sof(C43A)=Sof(C47A)=Sof(H47A)=
 Sof(C46A)=Sof(H46A)=Sof(C45A)=Sof(H45A)=Sof(C44A)=Sof(N14A)=Sof(N15A)=
 Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=
 Sof(C48A)=Sof(H48c)=Sof(H48d)=Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=
 Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53d)=Sof(H53e)=Sof(H53f)=
 Sof(C54A)=Sof(H54d)=Sof(H54e)=Sof(H54f)=Sof(C55A)=Sof(H55A)=Sof(C56A)=
 Sof(H56d)=Sof(H56e)=Sof(H56f)=Sof(C57A)=Sof(H57d)=Sof(H57e)=Sof(H57f)=1-FVAR(2)
 Sof(Cu3)=Sof(N11)=Sof(N12)=Sof(N13)=Sof(C43)=Sof(C47)=Sof(H47)=Sof(C46)=
 Sof(H46)=Sof(C45)=Sof(H45)=Sof(C44)=Sof(N14)=Sof(N15)=Sof(C39)=Sof(C40)=
 Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C48)=Sof(H48a)=Sof(H48b)=
 Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53a)=Sof(H53b)=Sof(H53c)=Sof(C54)=Sof(H54a)=Sof(H54b)=Sof(H54c)=Sof(C55)=
 Sof(H55)=Sof(C56)=Sof(H56a)=Sof(H56b)=Sof(H56c)=Sof(C57)=Sof(H57a)=Sof(H57b)=
 Sof(H57c)=FVAR(2)
 Sof(Cu2A)=Sof(N6A)=Sof(N7A)=Sof(N8A)=Sof(N9A)=Sof(N10A)=Sof(C20A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(C25A)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=
 Sof(H29c)=Sof(H29d)=Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34d)=Sof(H34e)=Sof(H34f)=Sof(C35A)=
 Sof(H35d)=Sof(H35e)=Sof(H35f)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37d)=
 Sof(H37e)=Sof(H37f)=Sof(C38A)=Sof(H38d)=Sof(H38e)=Sof(H38f)=1-FVAR(3)
 Sof(Cu2)=Sof(N6)=Sof(N7)=Sof(N8)=Sof(N9)=Sof(N10)=Sof(C20)=Sof(C21)=Sof(H21)=
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(C25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29a)=Sof(H29b)=Sof(C30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34a)=
 Sof(H34b)=Sof(H34c)=Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(H37c)=Sof(C38)=Sof(H38a)=Sof(H38b)=Sof(H38c)=
 FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C14(H14), C14A(H14A), C17(H17), C17A(H17A), C33(H33), C33A(H33A), C36(H36),
 C36A(H36A), C52(H52), C52A(H52A), C55(H55), C55A(H55A)
7.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C10A(H10c,H10d), C29(H29a,H29b), C29A(H29c,H29d), C48(H48a,
 H48b), C48A(H48c,H48d)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C3(H3), C3A(H3A), C4(H4), C4A(H4A), C7(H7), C7A(H7A),
 C8(H8), C8A(H8A), C9(H9), C9A(H9A), C12(H12), C12A(H12A), C13(H13), C13A(H13A),
  C21(H21), C21A(H21A), C22(H22), C22A(H22A), C23(H23), C23A(H23A), C26(H26),
 C26A(H26A), C27(H27), C27A(H27A), C28(H28), C28A(H28A), C31(H31), C31A(H31A),
 C32(H32), C32A(H32A), C47(H47), C46(H46), C45(H45), C47A(H47A), C46A(H46A),
 C45A(H45A), C40(H40), C40A(H40A), C41(H41), C41A(H41A), C42(H42), C42A(H42A),
 C50(H50), C50A(H50A), C51(H51), C51A(H51A)
7.d Fitted hexagon refined as free rotating group:
 N13(C43,C47,C46,C45,C44), N13A(C43A,C47A,C46A,C45A,C44A)
7.e Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C15A(H15d,H15e,H15f), C16(H16a,H16b,H16c), C16A(H16d,
 H16e,H16f), C18(H18a,H18b,H18c), C18A(H18d,H18e,H18f), C19(H19a,H19b,H19c),
 C19A(H19d,H19e,H19f), C34(H34a,H34b,H34c), C34A(H34d,H34e,H34f), C35(H35a,H35b,
 H35c), C35A(H35d,H35e,H35f), C37(H37a,H37b,H37c), C37A(H37d,H37e,H37f),
 C38(H38a,H38b,H38c), C38A(H38d,H38e,H38f), C53(H53a,H53b,H53c), C53A(H53d,H53e,
 H53f), C54(H54a,H54b,H54c), C54A(H54d,H54e,H54f), C56(H56a,H56b,H56c),
 C56A(H56d,H56e,H56f), C57(H57a,H57b,H57c), C57A(H57d,H57e,H57f)
;
_shelx_res_checksum              79195
_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'