The ambiguous behaviour of diphosphines towards the quasilinear iron(i) complex [Fe(N(SiMe<sub>3</sub>)<sub>2</sub>)<sub>2</sub>]<sup>-</sup> - between inertness, P-C bond cleavage and C-C double bond isomerisation.
Werncke, Christian Gunnar; Müller, Igor; Chemical communications (Cambridge, England) 56 (2020) 2268–2271; doi:10.1039/c9cc08968c

data_7125834
_publ_section_title
;
 The ambiguous behaviour of diphosphines towards the quasilinear iron(i)
 complex [Fe(N(SiMe<sub>3</sub>)<sub>2</sub>)<sub>2</sub>]<sup>-</sup> -
 between inertness, P-C bond cleavage and C-C double bond isomerisation.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2268
_journal_page_last               2271
_journal_paper_doi               10.1039/c9cc08968c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C38 H58 Fe N2 P2 Si4, C12 H24 K O6'
_chemical_formula_sum            'C50 H82 Fe K N2 O6 P2 Si4'
_chemical_formula_weight         1076.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-06
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-11-08 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                73.368(5)
_cell_angle_beta                 74.116(6)
_cell_angle_gamma                75.985(5)
_cell_formula_units_Z            2
_cell_length_a                   11.660(2)
_cell_length_b                   13.061(2)
_cell_length_c                   20.875(4)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.25
_cell_volume                     2883.1(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Quest D8'
_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  0.1130
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1268 before and 0.0798 after correction. The Ratio of minimum to maximum transmission is 0.8288. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.117
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         10137
_refine_ls_number_restraints     2499
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1199
_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^)+(0.0785P)^2^+27.4867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2716
_refine_ls_wR_factor_ref         0.2856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7258
_reflns_number_total             10137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08968c2.cif
_cod_data_source_block           k18c6_fe_hmds2_cis_dppee
_cod_depositor_comments
'Adding full bibliography for 7125833--7125836.cif.'
_cod_database_code               7125834
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.892
_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
 P2-C22 \\sim P07A-C1CA
 with sigma of 0.02
 P2-C20 \\sim P07A-C4CA
 with sigma of 0.02
 P2-C1 \\sim P07A-C5AA
 with sigma of 0.02
 P1-C8 \\sim P08A-C7CA
 with sigma of 0.02
 P1-C2 \\sim P08A-C01F
 with sigma of 0.02
 C17-C18 \\sim C0AA-C4AA
 with sigma of 0.02
 C17-C16 \\sim C0AA-C8AA
 with sigma of 0.02
 C4-C3 \\sim C1AA-C3AA
 with sigma of 0.02
 C4-C5 \\sim C1AA-C00U
 with sigma of 0.02
 C6-C5 \\sim C2AA-C00U
 with sigma of 0.02
 C6-C7 \\sim C2AA-C0CA
 with sigma of 0.02
 C3-C8 \\sim C3AA-C7CA
 with sigma of 0.02
 C18-C19 \\sim C4AA-C0
 with sigma of 0.02
 C19-C20 \\sim C0-C4CA
 with sigma of 0.02
 C7-C8 \\sim C0CA-C7CA
 with sigma of 0.02
 C22-C23 \\sim C1CA-C6AA
 with sigma of 0.02
 C22-C21 \\sim C1CA-C01W
 with sigma of 0.02
 C24-C25 \\sim C3CA-C6CA
 with sigma of 0.02
 C24-C23 \\sim C3CA-C6AA
 with sigma of 0.02
 C20-C15 \\sim C4CA-C9AA
 with sigma of 0.02
 C25-C26 \\sim C6CA-C13A
 with sigma of 0.02
 C1-C2 \\sim C5AA-C01F
 with sigma of 0.02
 C16-C15 \\sim C8AA-C9AA
 with sigma of 0.02
 C21-C26 \\sim C01W-C13A
 with sigma of 0.02
 Fe1-P2 \\sim Fe1-P07A
 with sigma of 0.04
 Fe1-P1 \\sim Fe1-P08A
 with sigma of 0.04
 Fe1-C1 \\sim Fe1-C5AA
 with sigma of 0.04
 Fe1-C2 \\sim Fe1-C01F
 with sigma of 0.04
 P2-C19 \\sim P07A-C0
 with sigma of 0.04
 P2-C23 \\sim P07A-C6AA
 with sigma of 0.04
 P2-C2 \\sim P07A-C01F
 with sigma of 0.04
 P2-C15 \\sim P07A-C9AA
 with sigma of 0.04
 P2-C21 \\sim P07A-C01W
 with sigma of 0.04
 P1-C3 \\sim P08A-C3AA
 with sigma of 0.04
 P1-C7 \\sim P08A-C0CA
 with sigma of 0.04
 P1-C1 \\sim P08A-C5AA
 with sigma of 0.04
 C17-C19 \\sim C0AA-C0
 with sigma of 0.04
 C17-C15 \\sim C0AA-C9AA
 with sigma of 0.04
 C4-C6 \\sim C1AA-C2AA
 with sigma of 0.04
 C4-C8 \\sim C1AA-C7CA
 with sigma of 0.04
 C6-C8 \\sim C2AA-C7CA
 with sigma of 0.04
 C3-C5 \\sim C3AA-C00U
 with sigma of 0.04
 C3-C7 \\sim C3AA-C0CA
 with sigma of 0.04
 C5-C7 \\sim C00U-C0CA
 with sigma of 0.04
 C18-C20 \\sim C4AA-C4CA
 with sigma of 0.04
 C18-C16 \\sim C4AA-C8AA
 with sigma of 0.04
 C19-C15 \\sim C0-C9AA
 with sigma of 0.04
 C22-C24 \\sim C1CA-C3CA
 with sigma of 0.04
 C22-C20 \\sim C1CA-C4CA
 with sigma of 0.04
 C22-C1 \\sim C1CA-C5AA
 with sigma of 0.04
 C22-C26 \\sim C1CA-C13A
 with sigma of 0.04
 C24-C26 \\sim C3CA-C13A
 with sigma of 0.04
 C20-C1 \\sim C4CA-C5AA
 with sigma of 0.04
 C20-C16 \\sim C4CA-C8AA
 with sigma of 0.04
 C25-C23 \\sim C6CA-C6AA
 with sigma of 0.04
 C25-C21 \\sim C6CA-C01W
 with sigma of 0.04
 C8-C2 \\sim C7CA-C01F
 with sigma of 0.04
 C23-C21 \\sim C6AA-C01W
 with sigma of 0.04
 K002-O00K \\sim K002-O00L
 with sigma of 0.02
 K002-O00S \\sim K002-O00T
 with sigma of 0.02
 K002-O00U \\sim K002-O00V
 with sigma of 0.02
 K002-O00Y \\sim K002-O00Z
 with sigma of 0.02
 K002-O011 \\sim K002-O0
 with sigma of 0.02
 K002-O01T \\sim K002-O01U
 with sigma of 0.02
 O00K-C01K \\sim O00L-C2BA
 with sigma of 0.02
 O00K-C01O \\sim O00L-C3BA
 with sigma of 0.02
 O00S-C01L \\sim O00T-C01M
 with sigma of 0.02
 O00S-C01R \\sim O00T-C4BA
 with sigma of 0.02
 O00U-C018 \\sim O00V-C8CA
 with sigma of 0.02
 O00U-C01D \\sim O00V-C1BA
 with sigma of 0.02
 O00Y-C01J \\sim O00Z-C0BA
 with sigma of 0.02
 O00Y-C01P \\sim O00Z-C01Q
 with sigma of 0.02
 O011-C01H \\sim O0-C5BA
 with sigma of 0.02
 O011-C01N \\sim O0-C7AA
 with sigma of 0.02
 C018-C01N \\sim C8CA-C7AA
 with sigma of 0.02
 C01D-C01R \\sim C1BA-C4BA
 with sigma of 0.02
 C01H-C5CA \\sim C5BA-C6A
 with sigma of 0.02
 C01J-C01K \\sim C0BA-C2BA
 with sigma of 0.02
 C01L-C01O \\sim C01M-C3BA
 with sigma of 0.02
 C01P-C2CA \\sim C01Q-C3A
 with sigma of 0.02
 O01T-C2CA \\sim O01U-C3A
 with sigma of 0.02
 O01T-C5CA \\sim O01U-C6A
 with sigma of 0.02
 K002-C018 \\sim K002-C8CA
 with sigma of 0.04
 K002-C01D \\sim K002-C1BA
 with sigma of 0.04
 K002-C01H \\sim K002-C5BA
 with sigma of 0.04
 K002-C01J \\sim K002-C0BA
 with sigma of 0.04
 K002-C01K \\sim K002-C2BA
 with sigma of 0.04
 K002-C01L \\sim K002-C01M
 with sigma of 0.04
 K002-C01N \\sim K002-C7AA
 with sigma of 0.04
 K002-C01O \\sim K002-C3BA
 with sigma of 0.04
 K002-C01P \\sim K002-C01Q
 with sigma of 0.04
 K002-C01R \\sim K002-C4BA
 with sigma of 0.04
 K002-C2CA \\sim K002-C3A
 with sigma of 0.04
 K002-C5CA \\sim K002-C6A
 with sigma of 0.04
 O00K-C01J \\sim O00L-C0BA
 with sigma of 0.04
 O00K-C01L \\sim O00L-C01M
 with sigma of 0.04
 O00S-C01D \\sim O00T-C1BA
 with sigma of 0.04
 O00S-C01O \\sim O00T-C3BA
 with sigma of 0.04
 O00U-C01N \\sim O00V-C7AA
 with sigma of 0.04
 O00U-C01R \\sim O00V-C4BA
 with sigma of 0.04
 O00Y-C01K \\sim O00Z-C2BA
 with sigma of 0.04
 O00Y-C2CA \\sim O00Z-C3A
 with sigma of 0.04
 O011-C018 \\sim O0-C8CA
 with sigma of 0.04
 O011-C5CA \\sim O0-C6A
 with sigma of 0.04
 C018-C01D \\sim C8CA-C1BA
 with sigma of 0.04
 C01H-C01N \\sim C5BA-C7AA
 with sigma of 0.04
 C01H-O01T \\sim C5BA-O01U
 with sigma of 0.04
 C01J-C01P \\sim C0BA-C01Q
 with sigma of 0.04
 C01K-C01O \\sim C2BA-C3BA
 with sigma of 0.04
 C01L-C01R \\sim C01M-C4BA
 with sigma of 0.04
 C01P-O01T \\sim C01Q-O01U
 with sigma of 0.04
 C2CA-C5CA \\sim C3A-C6A
 with sigma of 0.04
 P2-C20 \\sim P2-C9CA
 with sigma of 0.02
 C17-C18 \\sim C8BA-C9BA
 with sigma of 0.02
 C17-C16 \\sim C8BA-C7BA
 with sigma of 0.02
 C18-C19 \\sim C9BA-C0DA
 with sigma of 0.02
 C19-C20 \\sim C0DA-C9CA
 with sigma of 0.02
 C20-C15 \\sim C9CA-C6BA
 with sigma of 0.02
 C20-P08A \\sim C9CA-P08A
 with sigma of 0.02
 C16-C15 \\sim C7BA-C6BA
 with sigma of 0.02
 P2-C19 \\sim P2-C0DA
 with sigma of 0.04
 P2-C15 \\sim P2-C6BA
 with sigma of 0.04
 C17-C19 \\sim C8BA-C0DA
 with sigma of 0.04
 C17-C15 \\sim C8BA-C6BA
 with sigma of 0.04
 C18-C20 \\sim C9BA-C9CA
 with sigma of 0.04
 C18-C16 \\sim C9BA-C7BA
 with sigma of 0.04
 C19-C15 \\sim C0DA-C6BA
 with sigma of 0.04
 C19-P08A \\sim C0DA-P08A
 with sigma of 0.04
 C20-C16 \\sim C9CA-C7BA
 with sigma of 0.04
 C15-P08A \\sim C6BA-P08A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
H5CA \\sim H01Q \\sim H01I \\sim O00K \\sim O00S \\sim O00U \\sim O00Y \\sim
O01T \\sim O011 \\sim C01D \\sim H01J \\sim C01H \\sim H01K \\sim H01L \\sim
C01J \\sim H01M \\sim H01N \\sim C01K \\sim H01O \\sim H01P \\sim C01L \\sim
H01R \\sim C01N \\sim H01S \\sim H01T \\sim C01O \\sim H01U \\sim H01V \\sim
C01P \\sim H01X \\sim H01Y \\sim C01R \\sim H01Z \\sim HF \\sim C2CA \\sim H2CA
\\sim H2CB \\sim C5CA \\sim H5CB \\sim C018 \\sim H01 \\sim HG: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
H4BA \\sim H8CA \\sim O0 \\sim O00L \\sim O00T \\sim O00V \\sim O00Z \\sim O01U
\\sim C0BA \\sim H0BA \\sim H0BB \\sim C1BA \\sim H1BA \\sim H1BB \\sim C01M
\\sim H01D \\sim H01E \\sim C01Q \\sim H01G \\sim H01H \\sim C2BA \\sim H2BA
\\sim H2BB \\sim C3A \\sim H3AB \\sim H3AC \\sim C3BA \\sim H3BA \\sim H3BB
\\sim C4BA \\sim H4BB \\sim C5BA \\sim H5BA \\sim H5BB \\sim C6A \\sim H6AB
\\sim H6AC \\sim C7AA \\sim H7AA \\sim H7AB \\sim C8CA \\sim H8CB: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
P1 \\sim P2 \\sim 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: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
P07A \\sim P08A \\sim C0 \\sim C0AA \\sim C0CA \\sim C0DA \\sim C00U \\sim C1AA
\\sim C1CA \\sim C01F \\sim C01W \\sim C2AA \\sim C3AA \\sim C3CA \\sim C4AA
\\sim C4CA \\sim C5AA \\sim C6AA \\sim C6BA \\sim C6CA \\sim C7BA \\sim C7CA
\\sim C8AA \\sim C8BA \\sim C9AA \\sim C9BA \\sim C9CA \\sim C13A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O00K) \\sim Ueq, Uanis(O00S) \\sim Ueq, Uanis(O00U) \\sim Ueq,
Uanis(O00Y) \\sim Ueq, Uanis(O011) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01J) \\sim Ueq,
Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01N) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(O01T) \\sim Ueq, Uanis(C2CA) \\sim Ueq, Uanis(C5CA) \\sim Ueq, : with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7AA) \\sim Ueq, Uanis(O00Z) \\sim Ueq, Uanis(O00V) \\sim Ueq,
Uanis(O00L) \\sim Ueq, Uanis(O00T) \\sim Ueq, Uanis(O0) \\sim Ueq, Uanis(O01U)
\\sim Ueq, Uanis(C0BA) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C8CA) \\sim Ueq,
Uanis(C1BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq, Uanis(C3BA) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C4BA) \\sim Ueq, Uanis(C5BA) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, : with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(P2) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C26) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(P07A) \\sim Ueq, Uanis(P08A) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C4CA) \\sim Ueq, Uanis(C9AA)
\\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C00U) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C0CA) \\sim Ueq, Uanis(C7CA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C1CA) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C3CA) \\sim Ueq, Uanis(C6CA) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C01W) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C9CA) \\sim Ueq, Uanis(C0DA) \\sim Ueq, Uanis(C9BA) \\sim Ueq,
Uanis(C8BA) \\sim Ueq, Uanis(C7BA) \\sim Ueq, Uanis(C6BA) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C19) = Uanis(C13) = Uanis(C14) = Uanis(C9)
Uanis(C0DA) = Uanis(C4AA) = Uanis(C0AA)
Uanis(C9CA) = Uanis(C0DA) = Uanis(C6BA)
Uanis(C20) = Uanis(C19) = Uanis(C15)
4. Rigid body (RIGU) restrains
 H5CA, H01Q, H01I, O00K, O00S, O00U, O00Y, O01T, O011, C01D, H01J, C01H, H01K,
 H01L, C01J, H01M, H01N, C01K, H01O, H01P, C01L, H01R, C01N, H01S, H01T, C01O,
 H01U, H01V, C01P, H01X, H01Y, C01R, H01Z, HF, C2CA, H2CA, H2CB, C5CA, H5CB,
 C018, H01, HG
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H4BA, H8CA, O0, O00L, O00T, O00V, O00Z, O01U, C0BA, H0BA, H0BB, C1BA, H1BA,
 H1BB, C01M, H01D, H01E, C01Q, H01G, H01H, C2BA, H2BA, H2BB, C3A, H3AB, H3AC,
 C3BA, H3BA, H3BB, C4BA, H4BB, C5BA, H5BA, H5BB, C6A, H6AB, H6AC, C7AA, H7AA,
 H7AB, C8CA, H8CB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, P2, 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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P07A, P08A, C0, C0AA, C0CA, C0DA, C00U, C1AA, C1CA, C01F, C01W, C2AA, C3AA,
 C3CA, C4AA, C4CA, C5AA, C6AA, C6BA, C6CA, C7BA, C7CA, C8AA, C8BA, C9AA, C9BA,
 C9CA, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: P1(0.5) P2(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5)
 C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5)
 C9(0.5) H9(0.5) C10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5)
 C14(0.5) H14(0.5) C17(0.5) H17(0.5) C16(0.5) H16(0.5) C15(0.5) H15(0.5)
 C20(0.5) C19(0.5) H19(0.5) C18(0.5) H18(0.5) C21(0.5) H21(0.5) C22(0.5)
 C23(0.5) H23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5)
 P07A(0.5) P08A(0.5) C0AA(0.5) H0AA(0.5) C4AA(0.5) H4AA(0.5) C0(0.5) H0(0.5)
 C4CA(0.5) C9AA(0.5) H9AA(0.5) C8AA(0.5) H8AA(0.5) C1AA(0.5) H1AA(0.5)
 C00U(0.5) H2AA(0.5) C2AA(0.5) H2AB(0.5) C0CA(0.5) H0CA(0.5) C7CA(0.5)
 C3AA(0.5) H3AA(0.5) C1CA(0.5) C6AA(0.5) H6AA(0.5) C3CA(0.5) H3CA(0.5)
 C6CA(0.5) H6CA(0.5) C13A(0.5) H13A(0.5) C01W(0.5) H01W(0.5) C01F(0.5)
 H01F(0.5) C5AA(0.5) H5AA(0.5) C9CA(0.5) C0DA(0.5) H0DA(0.5) C9BA(0.5)
 H9BA(0.5) C8BA(0.5) H8BA(0.5) C7BA(0.5) H7BA(0.5) C6BA(0.5) H6BA(0.5)
 O0(0.33333) O00L(0.33333) O00T(0.33333) O00V(0.33333) O00Z(0.33333)
 O01U(0.33333) C0BA(0.33333) H0BA(0.33333) H0BB(0.33333) C1BA(0.33333)
 H1BA(0.33333) H1BB(0.33333) C01M(0.33333) H01D(0.33333) H01E(0.33333)
 C01Q(0.33333) H01G(0.33333) H01H(0.33333) C2BA(0.33333) H2BA(0.33333)
 H2BB(0.33333) C3A(0.33333) H3AB(0.33333) H3AC(0.33333) C3BA(0.33333)
 H3BA(0.33333) H3BB(0.33333) C4BA(0.33333) H4BA(0.33333) H4BB(0.33333)
 C5BA(0.33333) H5BA(0.33333) H5BB(0.33333) C6A(0.33333) H6AB(0.33333)
 H6AC(0.33333) C7AA(0.33333) H7AA(0.33333) H7AB(0.33333) C8CA(0.33333)
 H8CA(0.33333) H8CB(0.33333) O00K(0.66667) O00S(0.66667) O00U(0.66667)
 O00Y(0.66667) O01T(0.66667) O011(0.66667) C01D(0.66667) H01I(0.66667)
 H01J(0.66667) C01H(0.66667) H01K(0.66667) H01L(0.66667) C01J(0.66667)
 H01M(0.66667) H01N(0.66667) C01K(0.66667) H01O(0.66667) H01P(0.66667)
 C01L(0.66667) H01Q(0.66667) H01R(0.66667) C01N(0.66667) H01S(0.66667)
 H01T(0.66667) C01O(0.66667) H01U(0.66667) H01V(0.66667) C01P(0.66667)
 H01X(0.66667) H01Y(0.66667) C01R(0.66667) H01Z(0.66667) HF(0.66667)
 C2CA(0.66667) H2CA(0.66667) H2CB(0.66667) C5CA(0.66667) H5CA(0.66667)
 H5CB(0.66667) C018(0.66667) H01(0.66667) HG(0.66667)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C01F(H01F), C5AA(H5AA)
6.b Secondary CH2 refined with riding coordinates:
 C0BA(H0BA,H0BB), C1BA(H1BA,H1BB), C01M(H01D,H01E), C01Q(H01G,H01H), C2BA(H2BA,
 H2BB), C3A(H3AB,H3AC), C3BA(H3BA,H3BB), C4BA(H4BA,H4BB), C5BA(H5BA,H5BB),
 C6A(H6AB,H6AC), C7AA(H7AA,H7AB), C8CA(H8CA,H8CB), C01D(H01I,H01J), C01H(H01K,
 H01L), C01J(H01M,H01N), C01K(H01O,H01P), C01L(H01Q,H01R), C01N(H01S,H01T),
 C01O(H01U,H01V), C01P(H01X,H01Y), C01R(H01Z,HF), C2CA(H2CA,H2CB), C5CA(H5CA,
 H5CB), C018(H01,HG)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C16(H16), C15(H15), C19(H19), C18(H18), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C0AA(H0AA), C4AA(H4AA), C0(H0), C9AA(H9AA),
 C8AA(H8AA), C1AA(H1AA), C00U(H2AA), C2AA(H2AB), C0CA(H0CA), C3AA(H3AA),
 C6AA(H6AA), C3CA(H3CA), C6CA(H6CA), C13A(H13A), C01W(H01W), C0DA(H0DA),
 C9BA(H9BA), C8BA(H8BA), C7BA(H7BA), C6BA(H6BA)
6.d Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), C17(C16,C15,C20,C19,C18), C0AA(C4AA,C0,C4CA,C9AA,
 C8AA), C1AA(C00U,C2AA,C0CA,C7CA,C3AA), C1CA(C6AA,C3CA,C6CA,C13A,C01W),
 C9CA(C0DA,C9BA,C8BA,C7BA,C6BA)
6.e Idealised Me refined as rotating group:
 C00D(H00A,H00B,H00C), C00E(H00D,H00E,H00F), C00F(H00G,H00H,H00I), C00G(H00J,
 H00K,H00L), C00M(H00M,H00N,H00O), C00N(H00P,H00Q,H00R), C00O(H00S,H00T,H00U),
 C00P(H00V,H00W,H00X), C00R(H00Y,H,HA), C00W(H00Z,HB,HC), C00Z(H00,HD,HE),
 C015(H01A,H01B,H01C)
;
_shelx_res_checksum              79573
_olex2_submission_special_instructions 'No special instructions were received'