Helically chiral Pd(ii) complexes containing intramolecular PdPd metallophilicity as circularly polarized molecular phosphors.
Lin, Jinqiang; Xie, Mo; Zhang, Xiaobao; Gao, Qin; Chang, Xiaoyong; Zou, Chao; Lu, Wei; Chemical communications (Cambridge, England) 57 (2021) 1627–1630; doi:10.1039/d0cc08188d

data_7127831
_publ_section_title
;
 Helically chiral Pd(ii) complexes containing intramolecular PdPd
 metallophilicity as circularly polarized molecular phosphors.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1627
_journal_page_last               1630
_journal_paper_doi               10.1039/d0cc08188d
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C64 H50 N4 Pd2, 1.33(C H Cl3), 0.67(C4 H10 O)'
_chemical_formula_sum            'C68.02 H58.06 Cl3.98 N4 O0.67 Pd2'
_chemical_formula_weight         1296.14
_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     dual
_audit_creation_date             2019-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-14 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.5118(14)
_cell_length_b                   20.5118(14)
_cell_length_c                   13.0966(10)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.29
_cell_volume                     4772.0(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0782
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32825
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        23.265
_diffrn_reflns_theta_max         23.265
_diffrn_reflns_theta_min         2.522
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1829 before and 0.1080 after correction. The Ratio of minimum to maximum transmission is 0.5738. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             1978
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 3196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     2402
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+5.7954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                7714
_reflns_number_total             8818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc08188d3.cif
_cod_data_source_block           cxy0627_0m
_cod_depositor_comments
'Adding full bibliography for 7127830--7127831.cif.'
_cod_original_cell_volume        4772.0(7)
_cod_database_code               7127831
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.752
_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
 C53-C52 = C52-C51 = C51-C37 = C37-N4 = C54-N4 = C54-C53 = C2-N8 = C2-C16 =
 C17-C16 = C18-C17 = C19-C18 = C19-N8
 1.39 with sigma of 0.02
 C74-C73 = C72-C71 = C76-C75 = C78-C77
 1.54 with sigma of 0.02
 H74C-H73A
 2.82 with sigma of 0.02
 H75A-H76A
 2.32 with sigma of 0.02
 Pd1-Pd2 \\sim Pd1-Pd2A
 with sigma of 0.02
 Pd2-C35 \\sim Pd2A-C35
 with sigma of 0.02
 Pd2-N2 \\sim Pd2A-N1
 with sigma of 0.02
 Pd2-N4 \\sim Pd2A-N3
 with sigma of 0.02
 Pd2-C56 \\sim Pd2A-C56A
 with sigma of 0.02
 N2-C40 \\sim N1-C40A
 with sigma of 0.02
 N2-C38 \\sim N1-C38A
 with sigma of 0.02
 C48-C47 \\sim C48A-C47A
 with sigma of 0.02
 C48-C45 \\sim C48A-C45A
 with sigma of 0.02
 N4-C37 \\sim N3-C37A
 with sigma of 0.02
 N4-C54 \\sim N3-C54A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C42-C44 \\sim C42A-C44A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C51 \\sim C37A-C51A
 with sigma of 0.02
 C38-C43 \\sim C38A-C43A
 with sigma of 0.02
 C57-C56 \\sim C57A-C56A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C56-C55 \\sim C56A-C55A
 with sigma of 0.02
 C41-C47 \\sim C41A-C47A
 with sigma of 0.02
 C60-C59 \\sim C60A-C59A
 with sigma of 0.02
 C60-C55 \\sim C60A-C55A
 with sigma of 0.02
 C47-C46 \\sim C47A-C46A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C59-C58 \\sim C59A-C58A
 with sigma of 0.02
 C55-C54 \\sim C55A-C54A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C45-C44 \\sim C45A-C44A
 with sigma of 0.02
 C54-C53 \\sim C54A-C53A
 with sigma of 0.02
 C49-C46 \\sim C49A-C46A
 with sigma of 0.02
 C46-C50 \\sim C46A-C50A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 Pd1-N2 \\sim Pd1-N1
 with sigma of 0.04
 Pd1-N4 \\sim Pd1-N3
 with sigma of 0.04
 Pd1-C56 \\sim Pd1-C56A
 with sigma of 0.04
 Pd2-C40 \\sim Pd2A-C40A
 with sigma of 0.04
 Pd2-C37 \\sim Pd2A-C37A
 with sigma of 0.04
 Pd2-C38 \\sim Pd2A-C38A
 with sigma of 0.04
 Pd2-C57 \\sim Pd2A-C57A
 with sigma of 0.04
 Pd2-C55 \\sim Pd2A-C55A
 with sigma of 0.04
 Pd2-C54 \\sim Pd2A-C54A
 with sigma of 0.04
 C35-N2 \\sim C35-N1
 with sigma of 0.04
 C35-N4 \\sim C35-N3
 with sigma of 0.04
 C35-C56 \\sim C35-C56A
 with sigma of 0.04
 N2-N4 \\sim N1-N3
 with sigma of 0.04
 N2-C37 \\sim N1-C37A
 with sigma of 0.04
 N2-C56 \\sim N1-C56A
 with sigma of 0.04
 N2-C41 \\sim N1-C41A
 with sigma of 0.04
 N2-C43 \\sim N1-C43A
 with sigma of 0.04
 C48-C41 \\sim C48A-C41A
 with sigma of 0.04
 C48-C46 \\sim C48A-C46A
 with sigma of 0.04
 C48-C44 \\sim C48A-C44A
 with sigma of 0.04
 N4-C38 \\sim N3-C38A
 with sigma of 0.04
 N4-C56 \\sim N3-C56A
 with sigma of 0.04
 N4-C51 \\sim N3-C51A
 with sigma of 0.04
 N4-C55 \\sim N3-C55A
 with sigma of 0.04
 N4-C53 \\sim N3-C53A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C40-C38 \\sim C40A-C38A
 with sigma of 0.04
 C40-C47 \\sim C40A-C47A
 with sigma of 0.04
 C42-C38 \\sim C42A-C38A
 with sigma of 0.04
 C42-C47 \\sim C42A-C47A
 with sigma of 0.04
 C42-C45 \\sim C42A-C45A
 with sigma of 0.04
 C37-C54 \\sim C37A-C54A
 with sigma of 0.04
 C37-C52 \\sim C37A-C52A
 with sigma of 0.04
 C37-C43 \\sim C37A-C43A
 with sigma of 0.04
 C38-C51 \\sim C38A-C51A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C57-C55 \\sim C57A-C55A
 with sigma of 0.04
 C56-C60 \\sim C56A-C60A
 with sigma of 0.04
 C56-C54 \\sim C56A-C54A
 with sigma of 0.04
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
 C41-C46 \\sim C41A-C46A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C41-C44 \\sim C41A-C44A
 with sigma of 0.04
 C60-C54 \\sim C60A-C54A
 with sigma of 0.04
 C60-C58 \\sim C60A-C58A
 with sigma of 0.04
 C47-C45 \\sim C47A-C45A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C47-C50 \\sim C47A-C50A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C59-C55 \\sim C59A-C55A
 with sigma of 0.04
 C55-C53 \\sim C55A-C53A
 with sigma of 0.04
 C45-C49 \\sim C45A-C49A
 with sigma of 0.04
 C45-C50 \\sim C45A-C50A
 with sigma of 0.04
 C54-C52 \\sim C54A-C52A
 with sigma of 0.04
 C49-C50 \\sim C49A-C50A
 with sigma of 0.04
 C46-C44 \\sim C46A-C44A
 with sigma of 0.04
 C43-C44 \\sim C43A-C44A
 with sigma of 0.04
 Pd1-C26 \\sim Pd1A-C26
 with sigma of 0.02
 Pd1-N6 \\sim Pd1A-N5
 with sigma of 0.02
 Pd1-N8 \\sim Pd1A-N7
 with sigma of 0.02
 Pd1-C21 \\sim Pd1A-C21A
 with sigma of 0.02
 Pd1-Pd2A \\sim Pd1A-Pd2A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 N6-C5 \\sim N5-C5A
 with sigma of 0.02
 N6-C3 \\sim N5-C3A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C7-C9 \\sim C7A-C9A
 with sigma of 0.02
 N8-C2 \\sim N7-C2A
 with sigma of 0.02
 N8-C19 \\sim N7-C19A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C12 \\sim C6A-C12A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C3-C8 \\sim C3A-C8A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13
 with sigma of 0.02
 C25-C20 \\sim C25A-C20A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C2-C16 \\sim C2A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C10-C13 \\sim C10A-C13
 with sigma of 0.02
 C11-C14 \\sim C11A-C14A
 with sigma of 0.02
 C11-C15 \\sim C11A-C15A
 with sigma of 0.02
 C20-C19 \\sim C20A-C19A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 Pd1-C5 \\sim Pd1A-C5A
 with sigma of 0.04
 Pd1-C3 \\sim Pd1A-C3A
 with sigma of 0.04
 Pd1-C2 \\sim Pd1A-C2A
 with sigma of 0.04
 Pd1-C22 \\sim Pd1A-C22A
 with sigma of 0.04
 Pd1-C20 \\sim Pd1A-C20A
 with sigma of 0.04
 Pd1-C19 \\sim Pd1A-C19A
 with sigma of 0.04
 C18-N8 \\sim C18A-N7
 with sigma of 0.04
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C26-N6 \\sim C26-N5
 with sigma of 0.04
 C26-N8 \\sim C26-N7
 with sigma of 0.04
 C26-C21 \\sim C26-C21A
 with sigma of 0.04
 N6-N8 \\sim N5-N7
 with sigma of 0.04
 N6-C6 \\sim N5-C6A
 with sigma of 0.04
 N6-C2 \\sim N5-C2A
 with sigma of 0.04
 N6-C21 \\sim N5-C21A
 with sigma of 0.04
 N6-C8 \\sim N5-C8A
 with sigma of 0.04
 N6-Pd2A \\sim N5-Pd2A
 with sigma of 0.04
 C7-C5 \\sim C7A-C5A
 with sigma of 0.04
 C7-C3 \\sim C7A-C3A
 with sigma of 0.04
 C7-C12 \\sim C7A-C12A
 with sigma of 0.04
 C7-C10 \\sim C7A-C10A
 with sigma of 0.04
 N8-C3 \\sim N7-C3A
 with sigma of 0.04
 N8-C16 \\sim N7-C16A
 with sigma of 0.04
 N8-C21 \\sim N7-C21A
 with sigma of 0.04
 N8-C20 \\sim N7-C20A
 with sigma of 0.04
 N8-Pd2A \\sim N7-Pd2A
 with sigma of 0.04
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 C5-C12 \\sim C5A-C12A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C6-C11 \\sim C6A-C11A
 with sigma of 0.04
 C6-C9 \\sim C6A-C9A
 with sigma of 0.04
 C6-C13 \\sim C6A-C13
 with sigma of 0.04
 C3-C16 \\sim C3A-C16A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C12-C15 \\sim C12A-C15A
 with sigma of 0.04
 C25-C21 \\sim C25A-C21A
 with sigma of 0.04
 C25-C19 \\sim C25A-C19A
 with sigma of 0.04
 C25-C23 \\sim C25A-C23A
 with sigma of 0.04
 C2-C8 \\sim C2A-C8A
 with sigma of 0.04
 C2-C19 \\sim C2A-C19A
 with sigma of 0.04
 C2-C17 \\sim C2A-C17A
 with sigma of 0.04
 C21-C19 \\sim C21A-C19A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C21-Pd2A \\sim C21A-Pd2A
 with sigma of 0.04
 C22-C20 \\sim C22A-C20A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.04
 C10-C14 \\sim C10A-C14A
 with sigma of 0.04
 C10-C15 \\sim C10A-C15A
 with sigma of 0.04
 C11-C9 \\sim C11A-C9A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13
 with sigma of 0.04
 C20-C24 \\sim C20A-C24A
 with sigma of 0.04
 C19-C17 \\sim C19A-C17A
 with sigma of 0.04
 C9-C13 \\sim C9A-C13
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
 C13A-C12A \\sim C13-C12 \\sim C13A-C10A \\sim C13-C10
 with sigma of 0.02
 O1-C72 \\sim O1-C73 \\sim O2-C76 \\sim O2-C77
 with sigma of 0.02
 C71-O1 \\sim C75-O2 \\sim O1-C74 \\sim O2-C78
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C5A) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C71) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C57) = Uanis(C57A)
Uanis(C58) = Uanis(C58A)
Uanis(C59) = Uanis(C59A)
Uanis(C60) = Uanis(C60A)
Uanis(C55) = Uanis(C55A)
Uanis(C56) = Uanis(C56A)
Uanis(C54) = Uanis(C54A)
Uanis(C53) = Uanis(C53A)
Uanis(C52) = Uanis(C52A)
Uanis(C51) = Uanis(C51A)
Uanis(C37) = Uanis(C37A)
Uanis(N4) = Uanis(N3)
Uanis(N2) = Uanis(N1)
Uanis(C38) = Uanis(C38A)
Uanis(C43) = Uanis(C43A)
Uanis(C42) = Uanis(C42A)
Uanis(C41) = Uanis(C41A)
Uanis(C40) = Uanis(C40A)
Uanis(C47) = Uanis(C47A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
Uanis(C46) = Uanis(C46A)
Uanis(C49) = Uanis(C49A)
Uanis(C50) = Uanis(C50A)
Uanis(C48A) = Uanis(C48)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C19) = Uanis(C19A)
Uanis(C18) = Uanis(C18A)
Uanis(C17) = Uanis(C17A)
Uanis(C16) = Uanis(C16A)
Uanis(C2) = Uanis(C2A)
Uanis(N8) = Uanis(N7)
Uanis(N6) = Uanis(N5)
Uanis(C5A) = Uanis(C5)
Uanis(C3) = Uanis(C3A)
Uanis(C8) = Uanis(C8A)
Uanis(C7) = Uanis(C7A)
Uanis(C6) = Uanis(C6A)
Uanis(C12A) = Uanis(C12)
Uanis(C9A) = Uanis(C9)
Uanis(C10A) = Uanis(C10)
Uanis(C15A) = Uanis(C15)
Uanis(C11A) = Uanis(C11)
Uanis(C14A) = Uanis(C14)
Uanis(C13) = Uanis(C13A)
4. Others
 Sof(C57A)=Sof(H57A)=Sof(C56A)=Sof(C55A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=
 Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C54A)=Sof(C53A)=Sof(H53A)=Sof(C52A)=
 Sof(H52A)=Sof(C51A)=Sof(H51A)=Sof(C37A)=Sof(N3)=Sof(C38A)=Sof(C43A)=Sof(H43A)=
 Sof(C42A)=Sof(C41A)=Sof(C40A)=Sof(H40A)=Sof(N1)=Sof(C44A)=Sof(H44C)=Sof(H44D)=
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48C)=Sof(H48D)=Sof(Pd2A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=
 Sof(C11A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C10A)=Sof(H10A)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(C7A)=Sof(C6A)=Sof(C12A)=Sof(H12A)=Sof(C8A)=Sof(H8A)=
 Sof(C3A)=Sof(N5)=Sof(C5A)=Sof(H5A)=Sof(C2A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(N7)=Sof(Pd1A)=Sof(C21A)=Sof(C20A)=
 Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=
 Sof(H22A)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(O1)=Sof(O2)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=
 Sof(H75B)=Sof(H75C)=1-FVAR(1)
 Sof(Pd1)=Sof(Pd2)=Sof(C18)=Sof(H18)=Sof(N2)=Sof(C48)=Sof(H48A)=Sof(H48B)=
 Sof(N6)=Sof(N4)=Sof(C7)=Sof(N8)=Sof(C5)=Sof(H5)=Sof(C40)=Sof(H40)=Sof(C6)=
 Sof(C42)=Sof(C3)=Sof(C37)=Sof(C38)=Sof(C12)=Sof(H12)=Sof(C57)=Sof(H57)=
 Sof(C25)=Sof(H25)=Sof(C56)=Sof(C2)=Sof(C41)=Sof(C60)=Sof(H60)=Sof(C16)=
 Sof(H16)=Sof(C47)=Sof(H47)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C51)=Sof(H51)=
 Sof(C8)=Sof(H8)=Sof(C59)=Sof(H59)=Sof(C55)=Sof(C45)=Sof(H45)=Sof(C10)=Sof(H10)=
 Sof(C11)=Sof(C20)=Sof(C54)=Sof(C58)=Sof(H58)=Sof(C24)=Sof(H24)=Sof(C19)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C46)=
 Sof(C52)=Sof(H52)=Sof(C43)=Sof(H43)=Sof(C17)=Sof(H17)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C23)=Sof(H23)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C53)=Sof(H53)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C69)=
 Sof(H69)=Sof(Cl4)=Sof(Cl5)=Sof(C70)=Sof(H70)=Sof(Cl6)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C47(H47), C45(H45), C10(H10), C69(H69), C70(H70), C45A(H45A),
 C47A(H47A), C10A(H10A), C12A(H12A)
5.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C9(H9A,H9B), C44(H44A,H44B), C13(H13A,H13B), C44A(H44C,H44D),
 C48A(H48C,H48D), C9A(H9AA,H9AB), C13A(H13C,H13D), C72(H72A,H72B), C76(H76A,
 H76B), C77(H77A,H77B), C73(H73A,H73B)
5.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C61(H61), C68(H68), C62(H62), C5(H5), C40(H40), C67(H67), C63(H63),
 C64(H64), C65(H65), C66(H66), C57(H57), C25(H25), C60(H60), C16(H16), C22(H22),
  C51(H51), C8(H8), C59(H59), C58(H58), C24(H24), C52(H52), C43(H43), C17(H17),
 C23(H23), C53(H53), C57A(H57A), C58A(H58A), C59A(H59A), C60A(H60A), C53A(H53A),
  C52A(H52A), C51A(H51A), C43A(H43A), C40A(H40A), C8A(H8A), C5A(H5A),
 C16A(H16A), C17A(H17A), C18A(H18A), C25A(H25A), C24A(H24A), C23A(H23A),
 C22A(H22A)
5.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C14(H14A,H14B,H14C), C50(H50A,H50B,H50C), C15(H15A,H15B,
 H15C), C50A(H50D,H50E,H50F), C49A(H49D,H49E,H49F), C15A(H15D,H15E,H15F),
 C14A(H14D,H14E,H14F), C71(H71A,H71B,H71C), C78(H78A,H78B,H78C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C)
;
_olex2_submission_special_instructions 'No special instructions were received'