Bis(amidophenolate)-supported pnictoranides: Lewis acid-induced electromerism in a bismuth complex.
Karnbrock, Simon B. H.; Köster, Jan F; Becker, Isabelle; Golz, Christopher; Meyer, Franc; Gimferrer, Martí; Alcarazo, Manuel; Chemical science 16 (2025) 14178–14185; doi:10.1039/d5sc03374h

data_1575604
_publ_section_title
;
 Bis(amidophenolate)-supported pnictoranides: Lewis acid-induced
 electromerism in a bismuth complex.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14178
_journal_page_last               14185
_journal_paper_doi               10.1039/d5sc03374h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C18 H36 K N2 O6, 1(C34 H44 N2 O2 P)'
_chemical_formula_sum            'C52 H80 K N4 O8 P'
_chemical_formula_weight         959.27
_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             2024-12-02
_audit_creation_method
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.203(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9091(6)
_cell_length_b                   16.9235(8)
_cell_length_c                   21.9544(9)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      2.253
_cell_volume                     5393.0(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            189301
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         1.927
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0320 after correction.
The Ratio of minimum to maximum transmission is 0.9526.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         13376
_refine_ls_number_restraints     1801
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+5.9136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12136
_reflns_number_total             13376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03374h3.cif
_cod_data_source_block           mo_2460_cg_0m
_cod_database_code               1575604
_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
 N3A-C35A \\sim N3A-C37A \\sim N3A-C39A \\sim N4A-C50A \\sim N4A-C48A \\sim
N4A-C52A
 with sigma of 0.02
 C34A-C33A \\sim C34B-C33B
 with sigma of 0.04
 N1A-C15A \\sim N1B-C15B
 with sigma of 0.02
 C31A-C34A \\sim C31B-C34B
 with sigma of 0.02
 C23A-C34A \\sim C23B-C34B
 with sigma of 0.04
 C31A-C33A \\sim C31B-C33B
 with sigma of 0.02
 C16A-C15A \\sim C16B-C15B
 with sigma of 0.02
 C32A-C34A \\sim C32B-C34B
 with sigma of 0.04
 C28A-C27A \\sim C28B-C27B
 with sigma of 0.02
 C16A-C17A \\sim C16B-C17B
 with sigma of 0.02
 C15A-C20A \\sim C15B-C20B
 with sigma of 0.02
 C32A-C33A \\sim C32B-C33B
 with sigma of 0.04
 C17A-C18A \\sim C17B-C18B
 with sigma of 0.02
 C31A-C32A \\sim C31B-C32B
 with sigma of 0.02
 C18A-C19A \\sim C18B-C19B
 with sigma of 0.02
 C25A-C27A \\sim C25B-C27B
 with sigma of 0.02
 C20A-C19A \\sim C20B-C19B
 with sigma of 0.02
 P1A-C15A \\sim P1B-C15B
 with sigma of 0.04
 C27A-C30A \\sim C27B-C30B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.04
 C23A-C33A \\sim C23B-C33B
 with sigma of 0.04
 N2A-C17A \\sim N2B-C17B
 with sigma of 0.04
 C23A-C32A \\sim C23B-C32B
 with sigma of 0.04
 N1A-C20A \\sim N1B-C20B
 with sigma of 0.04
 C6A-C15A \\sim C6B-C15B
 with sigma of 0.04
 C4A-C7A \\sim C4B-C7B
 with sigma of 0.02
 C16A-C18A \\sim C16B-C18B
 with sigma of 0.04
 C16A-C20A \\sim C16B-C20B
 with sigma of 0.04
 C27A-C29A \\sim C27B-C29B
 with sigma of 0.02
 C15A-C17A \\sim C15B-C17B
 with sigma of 0.04
 C15A-C19A \\sim C15B-C19B
 with sigma of 0.04
 C17A-C19A \\sim C17B-C19B
 with sigma of 0.04
 C24A-C27A \\sim C24B-C27B
 with sigma of 0.04
 C18A-C20A \\sim C18B-C20B
 with sigma of 0.04
 C7A-C8A \\sim C7B-C8B
 with sigma of 0.02
 C7A-C10A \\sim C7B-C10B
 with sigma of 0.02
 C28A-C25A \\sim C28B-C25B
 with sigma of 0.04
 C28A-C30A \\sim C28B-C30B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C9B
 with sigma of 0.02
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.04
 C23A-C31A \\sim C23B-C31B
 with sigma of 0.02
 C25A-C30A \\sim C25B-C30B
 with sigma of 0.04
 C25A-C29A \\sim C25B-C29B
 with sigma of 0.04
 C3A-C7A \\sim C3B-C7B
 with sigma of 0.04
 C22A-C31A \\sim C22B-C31B
 with sigma of 0.04
 C5A-C7A \\sim C5B-C7B
 with sigma of 0.04
 C26A-C27A \\sim C26B-C27B
 with sigma of 0.04
 C30A-C29A \\sim C30B-C29B
 with sigma of 0.04
 C4A-C8A \\sim C4B-C8B
 with sigma of 0.04
 C31A-C24A \\sim C31B-C24B
 with sigma of 0.04
 C4A-C10A \\sim C4B-C10B
 with sigma of 0.04
 C4A-C9A \\sim C4B-C9B
 with sigma of 0.04
 C8A-C10A \\sim C8B-C10B
 with sigma of 0.04
 C8A-C9A \\sim C8B-C9B
 with sigma of 0.04
 C38A-C37A \\sim C39A-C40A \\sim C36A-C35A \\sim C52A-C51A \\sim C48A-C47A
\\sim C50A-C49A
 with sigma of 0.02
 C10A-C9A \\sim C10B-C9B
 with sigma of 0.04
 O7A-C45A \\sim O7A-C40A \\sim O5A-C38A \\sim O5A-C43A \\sim O3A-C36A \\sim
O3A-C41A \\sim O4A-C42A ~
 O4A-C47A \\sim O8A-C46A \\sim O8A-C51A \\sim O6A-C44A \\sim O6A-C49A
 with sigma of 0.02
 K1A-O3A \\sim K1A-O4A \\sim K1A-O5A \\sim K1A-O6A \\sim K1A-O7A \\sim K1A-O8A
 with sigma of 0.02
 K1A-N3A \\sim K1A-N4A
 with sigma of 0.02
 K1B-O3B \\sim K1B-O4B \\sim K1B-O8B \\sim K1B-O7B \\sim K1B-O6B \\sim K1B-O5B
 with sigma of 0.02
 P1A-O2A \\sim P1B-O2B
 with sigma of 0.02
 N3B-C35B \\sim N3B-C39B \\sim N3B-C37B \\sim N4B-C48B \\sim N4B-C50B \\sim
N4B-C52B
 with sigma of 0.02
 P1A-O1A \\sim P1B-O1B
 with sigma of 0.02
 C47B-C48B \\sim C51B-C52B \\sim C50B-C49B \\sim C35B-C36B \\sim C39B-C40B
\\sim C38B-C37B
 with sigma of 0.02
 P1A-N2A \\sim P1B-N2B
 with sigma of 0.02
 C43B-C44B \\sim C45B-C46B \\sim C41B-C42B
 with sigma of 0.02
 P1A-N1A \\sim P1B-N1B
 with sigma of 0.02
 O2A-C22A \\sim O2B-C22B
 with sigma of 0.02
 O1A-C1A \\sim O1B-C1B
 with sigma of 0.02
 N2A-C21A \\sim N2B-C21B
 with sigma of 0.02
 N2A-C16A \\sim N2B-C16B
 with sigma of 0.02
 N1A-C6A \\sim N1B-C6B
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 C1A-C6A \\sim C1B-C6B
 with sigma of 0.02
 C22A-C21A \\sim C22B-C21B
 with sigma of 0.02
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.02
 C2A-C11A \\sim C2B-C11B
 with sigma of 0.02
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C21A-C26A \\sim C21B-C26B
 with sigma of 0.02
 C11A-C12A \\sim C11B-C12B
 with sigma of 0.02
 C11A-C14A \\sim C11B-C14B
 with sigma of 0.02
 C11A-C13A \\sim C11B-C13B
 with sigma of 0.02
 C23A-C24A \\sim C23B-C24B
 with sigma of 0.02
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C24A-C25A \\sim C24B-C25B
 with sigma of 0.02
 C25A-C26A \\sim C25B-C26B
 with sigma of 0.02
 P1A-C1A \\sim P1B-C1B
 with sigma of 0.04
 P1A-C22A \\sim P1B-C22B
 with sigma of 0.04
 P1A-C6A \\sim P1B-C6B
 with sigma of 0.04
 P1A-C21A \\sim P1B-C21B
 with sigma of 0.04
 P1A-C16A \\sim P1B-C16B
 with sigma of 0.04
 O2A-O1A \\sim O2B-O1B
 with sigma of 0.04
 O2A-N2A \\sim O2B-N2B
 with sigma of 0.04
 O2A-N1A \\sim O2B-N1B
 with sigma of 0.04
 O2A-C21A \\sim O2B-C21B
 with sigma of 0.04
 O2A-C23A \\sim O2B-C23B
 with sigma of 0.04
 O1A-N2A \\sim O1B-N2B
 with sigma of 0.04
 O1A-N1A \\sim O1B-N1B
 with sigma of 0.04
 O1A-C2A \\sim O1B-C2B
 with sigma of 0.04
 O1A-C6A \\sim O1B-C6B
 with sigma of 0.04
 N2A-N1A \\sim N2B-N1B
 with sigma of 0.04
 N2A-C22A \\sim N2B-C22B
 with sigma of 0.04
 N2A-C26A \\sim N2B-C26B
 with sigma of 0.04
 N1A-C1A \\sim N1B-C1B
 with sigma of 0.04
 N1A-C5A \\sim N1B-C5B
 with sigma of 0.04
 N1A-C16A \\sim N1B-C16B
 with sigma of 0.04
 C1A-C11A \\sim C1B-C11B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C3B
 with sigma of 0.04
 C1A-C5A \\sim C1B-C5B
 with sigma of 0.04
 C22A-C24A \\sim C22B-C24B
 with sigma of 0.04
 C22A-C26A \\sim C22B-C26B
 with sigma of 0.04
 C2A-C6A \\sim C2B-C6B
 with sigma of 0.04
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 C2A-C12A \\sim C2B-C12B
 with sigma of 0.04
 C2A-C14A \\sim C2B-C14B
 with sigma of 0.04
 C2A-C13A \\sim C2B-C13B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 C21A-C23A \\sim C21B-C23B
 with sigma of 0.04
 C21A-C16A \\sim C21B-C16B
 with sigma of 0.04
 C21A-C25A \\sim C21B-C25B
 with sigma of 0.04
 C11A-C3A \\sim C11B-C3B
 with sigma of 0.04
 C23A-C25A \\sim C23B-C25B
 with sigma of 0.04
 C3A-C5A \\sim C3B-C5B
 with sigma of 0.04
 C12A-C14A \\sim C12B-C14B
 with sigma of 0.04
 C12A-C13A \\sim C12B-C13B
 with sigma of 0.04
 C14A-C13A \\sim C14B-C13B
 with sigma of 0.04
 C24A-C26A \\sim C24B-C26B
 with sigma of 0.04
 K1A-O3A \\sim K1B-O5B \\sim K1A-O4A \\sim K1B-O6B \\sim K1A-O6A \\sim K1A-O8A
\\sim K1B-O8B \\sim K1A-O5A
 \\sim K1B-O7B \\sim K1A-O7A \\sim K1B-O3B \\sim K1B-O4B
 with sigma of 0.02
 K1B-N3B \\sim K1A-N3A \\sim K1B-N4B \\sim K1A-N4A
 with sigma of 0.02
 O6B-C44B \\sim O6B-C49B \\sim O5B-C43B \\sim O5B-C38B \\sim O4B-C47B \\sim
O4B-C42B \\sim O3B-C41B ~
 O3B-C36B \\sim O7B-C40B \\sim O7B-C45B \\sim O8B-C51B \\sim O8B-C46B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34A \\sim C34B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.04 within 2A
C33A \\sim C33B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C32A \\sim C32B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C31A \\sim C31B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
P1A \\sim P1B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C7A \\sim C7B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C27A \\sim C27B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C20B \\sim C20A: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C19A \\sim C19B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C18A \\sim C18B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C17A \\sim C17B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C15A \\sim C15B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
Uanis(C45A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.009
Uanis(C44B) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.009
Uanis(C50B) \\sim Ueq, Uanis(C52A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.009
Uanis(C16A) = Uanis(C16B)
Uanis(N2B) = Uanis(N2A)
Uanis(N1B) = Uanis(N1A)
Uanis(O2B) = Uanis(O2A)
Uanis(O1A) = Uanis(O1B)
Uanis(C21B) = Uanis(C21A)
Uanis(C22B) = Uanis(C22A)
Uanis(C26A) = Uanis(C26B)
Uanis(C25B) = Uanis(C25A)
Uanis(C24B) = Uanis(C24A)
Uanis(C23B) = Uanis(C23A)
Uanis(C6B) = Uanis(C6A)
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C11B) = Uanis(C11A)
Uanis(C13A) = Uanis(C13B)
Uanis(C14B) = Uanis(C14A)
Uanis(C12A) = Uanis(C12B)
4. Rigid body (RIGU) restrains
 P1B, O1B, O2B, N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B,
 C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B, C21B, C22B, C23B,
 C24B, C25B, C26B, C27B, C28B, C29B, C30B, C31B, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P1A, O1A, O2A, N1A, N2A, 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, C28A, C29A, C30A, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 K1A, O3A, O4A, O5A, O6A, O7A, O8A, N3A, N4A, C35A, C36A, C37A, C38A, C39A,
 C40A, C41A, C42A, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 K1B, O3B, O4B, O5B, O6B, O7B, O8B, N3B, N4B, C35B, C36B, C37B, C38B, C39B,
 C40B, C41B, C42B, C43B, C44B, C45B, C46B, C47B, C48B, C49B, C50B, C51B, C52B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(K1B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=Sof(N3B)=
 Sof(N4B)=Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=
 Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39C)=
 Sof(H39D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=
 Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=
 Sof(H44C)=Sof(H44D)=Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=
 Sof(H46D)=Sof(C47B)=Sof(H47C)=Sof(H47D)=Sof(C48B)=Sof(H48C)=Sof(H48D)=
 Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=
 Sof(H51C)=Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(K1A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(N3A)=
 Sof(N4A)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=
 Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=
 Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=
 Sof(H44A)=Sof(H44B)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(H46A)=
 Sof(H46B)=Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(C48A)=Sof(H48A)=Sof(H48B)=
 Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=
 Sof(H51A)=Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(P1B)=Sof(O1B)=Sof(O2B)=Sof(N1B)=Sof(N2B)=Sof(C1B)=Sof(C2B)=Sof(C3B)=
 Sof(H3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=Sof(H8BA)=
 Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=
 Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15B)=Sof(C16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=
 Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(C22B)=Sof(C23B)=
 Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(C28B)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31B)=Sof(C32B)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34B)=
 Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(P1A)=Sof(O1A)=Sof(O2A)=Sof(N1A)=Sof(N2A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=
 Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31A)=Sof(C32A)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34A)=
 Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C35A(H35A,H35B), C36A(H36A,H36B), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,
 H39B), C40A(H40A,H40B), C41A(H41A,H41B), C42A(H42A,H42B), C43A(H43A,H43B),
 C44A(H44A,H44B), C45A(H45A,H45B), C46A(H46A,H46B), C47A(H47A,H47B), C48A(H48A,
 H48B), C49A(H49A,H49B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B),
 C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,H37D), C38B(H38C,H38D), C39B(H39C,
 H39D), C40B(H40C,H40D), C41B(H41C,H41D), C42B(H42C,H42D), C43B(H43C,H43D),
 C44B(H44C,H44D), C45B(H45C,H45D), C46B(H46C,H46D), C47B(H47C,H47D), C48B(H48C,
 H48D), C49B(H49C,H49D), C50B(H50C,H50D), C51B(H51C,H51D), C52B(H52C,H52D)
6.b Me refined with riding coordinates:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C12A(H12A,
 H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C28A(H28A,H28B,H28C),
 C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C32A(H32A,H32B,H32C), C33A(H33A,
 H33B,H33C), C34A(H34A,H34B,H34C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC),
 C10B(H10D,H10E,H10F), C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C14B(H14D,
 H14E,H14F), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F),
 C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F), C34B(H34D,H34E,H34F)
6.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A),
 C24A(H24A), C26A(H26A), C3B(H3B), C5B(H5B), C17B(H17B), C18B(H18B), C19B(H19B),
  C20B(H20B), C24B(H24B), C26B(H26B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.962
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              67443