Interconversion and reactivity of manganese silyl, silylene, and silene complexes
Price, Jeffrey S.; Emslie, David J. H.; Chemical Science  (2019) –; doi:10.1039/C9SC04513A

data_1552519
_publ_section_title
;
 Interconversion and reactivity of manganese silyl, silylene, and silene
 complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC04513A
_journal_year                    2019
_chemical_formula_moiety         '1(C21 H52 Mn N P4 Si)'
_chemical_formula_sum            'C21 H52 Mn N P4 Si'
_chemical_formula_weight         525.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-09 deposited with the CCDC.    2019-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                75.4180(10)
_cell_angle_beta                 88.2420(10)
_cell_angle_gamma                80.5880(10)
_cell_formula_units_Z            4
_cell_length_a                   10.3845(2)
_cell_length_b                   16.9686(4)
_cell_length_c                   17.6016(4)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.159
_cell_measurement_theta_min      2.331
_cell_volume                     2961.09(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            112844
_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         30.459
_diffrn_reflns_theta_min         1.195
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0442 before and 0.0367 after correction.
The Ratio of minimum to maximum transmission is 0.9373.
The \l/2 correction factor is 0.00150.'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         17938
_refine_ls_number_restraints     1908
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0410P)^2^+2.4815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14281
_reflns_number_total             17938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04513a3.cif
_cod_data_source_block           MnHSinBu_tBuNC
_cod_database_code               1552519
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.764
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3C-C17D \\sim P3C-C16C
 with sigma of 0.02
 C6C-C7C \\sim C6D-C7D \\sim C6-C7 \\sim C8C-C7C \\sim C8D-C7D \\sim C8-C7
 with sigma of 0.005
 C8C-C9C \\sim C8D-C9D \\sim C8-C9
 with sigma of 0.005
 P2C-Mn1C \\sim Mn1C-P4D
 with sigma of 0.005
 P1C-Mn1C \\sim Mn1C-P1D
 with sigma of 0.005
 Mn1C-P2E \\sim Mn1C-P4C \\sim Mn1C-P2D
 with sigma of 0.005
 Mn1C-P3D \\sim Mn1C-P1E \\sim Mn1C-P3C
 with sigma of 0.005
 P1A-Mn1 \\sim Mn1-P1
 with sigma of 0.005
 P3-Mn1 \\sim Mn1-P2A
 with sigma of 0.005
 Mn1-P4 \\sim Mn1-P4A \\sim Mn1-P1B
 with sigma of 0.005
 Mn1-P3A \\sim Mn1-P2B \\sim Mn1-P2
 with sigma of 0.005
 Mn1C-C6D \\sim Mn1C-C6C
 with sigma of 0.005
 Si1C-C6D \\sim Si1C-C6C
 with sigma of 0.005
 C5E-C3E \\sim C3E-C4E \\sim C4E-C5E
 with sigma of 0.02
 C2C-C4E \\sim C2C-C5D
 with sigma of 0.02
 C2C-C3E \\sim C2C-C4D
 with sigma of 0.02
 C2C-C5E \\sim C2C-C3D
 with sigma of 0.02
 C2C-C4E \\sim C2C-C5C
 with sigma of 0.02
 C2C-C3E \\sim C2C-C4C
 with sigma of 0.02
 C2C-C5E \\sim C2C-C3C
 with sigma of 0.02
 C2C-C4E \\sim C2C-C5E \\sim C2C-C3E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(P4D) = Uanis(P2C)
Uanis(C17C) = Uanis(C18D)
Uanis(C19D) = Uanis(C18D)
Uanis(C17D) = Uanis(C18C)
Uanis(C13C) = Uanis(C12C)
Uanis(C21C) = Uanis(C15D)
Uanis(C13D) = Uanis(C12D)
Uanis(C19C) = Uanis(C18C)
Uanis(P2D) = Uanis(P4C)
Uanis(C11C) = Uanis(C12D)
Uanis(C21D) = Uanis(C15C)
Uanis(C11D) = Uanis(C12C)
Uanis(P2A) = Uanis(P3)
Uanis(C13A) = Uanis(C12A)
Uanis(C17) = Uanis(C14A)
Uanis(C15A) = Uanis(C17)
Uanis(C15A) = Uanis(C16)
Uanis(C13B) = Uanis(C12B) = Uanis(C20)
Uanis(C15) = Uanis(C13B)
Uanis(P3A) = Uanis(P2)
Uanis(C16A) = Uanis(C14)
Uanis(C12) = Uanis(C13)
Uanis(C11A) = Uanis(C12)
Uanis(C15) = Uanis(C17A)
Uanis(C20D) = Uanis(C14C)
Uanis(C11) = Uanis(C13A) = Uanis(C12A)
Uanis(P1A) = Uanis(P1)
Uanis(C10) = Uanis(C10A)
Uanis(C13E) = Uanis(C19C)
Uanis(C12E) = Uanis(C18C)
Uanis(P2E) = Uanis(P4C)
Uanis(C7C) = Uanis(C7D)
Uanis(C8C) = Uanis(C8D)
Uanis(C9D) = Uanis(C9C)
Uanis(C6C) = Uanis(C6D)
Uanis(C19A) = Uanis(C12B)
Uanis(C13B) = Uanis(C18A)
Uanis(P4A) = Uanis(P4)
Uanis(C21) = Uanis(C20A)
Uanis(C10C) = Uanis(C10D)
Uanis(P1D) = Uanis(P1C)
Uanis(C14D) = Uanis(C20C)
Uanis(C16D) = Uanis(C16C)
Uanis(P3D) = Uanis(P3C)
Uanis(C14E) = Uanis(C21C)
Uanis(C20C) = Uanis(C15E)
Uanis(C16C) = Uanis(C11E)
Uanis(P3C) = Uanis(P1E)
Uanis(C17C) = Uanis(C10E)
Uanis(C19) = Uanis(C21A)
Uanis(P4A) = Uanis(P1B)
Uanis(C21A) = Uanis(C11B)
Uanis(C20A) = Uanis(C10B)
Uanis(P3A) = Uanis(P2B)
Uanis(C17A) = Uanis(C15B)
Uanis(C16A) = Uanis(C14B)
Uanis(C3C) = Uanis(C4D) = Uanis(C3E)
Uanis(C5E) = Uanis(C5C)
Uanis(C3D) = Uanis(C4E)
Uanis(C4C) = Uanis(C5D)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{P4C, P3C, C21C, C20C, C19C, C18C, C17C, C16C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1, P2, C10, C11, C12, C13, C14, C15}
{P3C, P4C, C16C, C17C, C18C, C19C, C20C, C21C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3, P4, C16, C17, C18, C19, C20, C21}
{P4C, P3C, C21C, C20C, C19C, C18C, C17C, C16C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1A, P2A, C10A, C11A, C12A, C13A, C14A, C15A}
{P3C, P4C, C16C, C17C, C18C, C19C, C20C, C21C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3A, P4A, C16A, C17A, C18A, C19A, C20A, C21A}
{P3C, P4C, C16C, C17C, C18C, C19C, C20C, C21C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1B, P2B, C10B, C11B, C12B, C13B, C14B, C15B}
{P4C, P3C, C21C, C20C, C19C, C18C, C17C, C16C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1C, P2C, C10C, C11C, C12C, C13C, C14C, C15C}
{P3C, P4C, C16C, C17C, C18C, C19C, C20C, C21C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1D, P2D, C10D, C11D, C12D, C13D, C14D, C15D}
{P3C, P4C, C16C, C17C, C18C, C19C, C20C, C21C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3D, P4D, C16D, C17D, C18D, C19D, C20D, C21D}
{P4C, P3C, C21C, C20C, C19C, C18C, C17C, C16C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1E, P2E, C10E, C11E, C12E, C13E, C14E, C15E}
6. Others
 1*[Sof(P3C)+Sof(P4C)+Sof(C16C)+Sof(H16A)+Sof(H16B)+Sof(H16C)+Sof(C17C)+
 Sof(H17A)+Sof(H17B)+Sof(H17C)+Sof(C18C)+Sof(H18A)+Sof(H18B)+Sof(C19C)+
 Sof(H19A)+Sof(H19B)+Sof(C20C)+Sof(H20A)+Sof(H20B)+Sof(H20C)+Sof(C21C)+
 Sof(H21A)+Sof(H21B)+Sof(H21C)]+1*[Sof(P1E)+Sof(P2E)+Sof(C10E)+Sof(H10G)+
 Sof(H10H)+Sof(H10I)+Sof(C11E)+Sof(H11G)+Sof(H11H)+Sof(H11I)+Sof(C12E)+
 Sof(H12E)+Sof(H12F)+Sof(C13E)+Sof(H13E)+Sof(H13F)+Sof(C14E)+Sof(H14G)+
 Sof(H14H)+Sof(H14I)+Sof(C15E)+Sof(H15G)+Sof(H15H)+Sof(H15I)]+1*[Sof(P1C)+
 Sof(P2C)+Sof(C10C)+Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11C)+Sof(H11A)+Sof(H11B)+
 Sof(H11C)+Sof(C12C)+Sof(H12A)+Sof(H12B)+Sof(C13C)+Sof(H13A)+Sof(H13B)+
 Sof(C14C)+Sof(H14A)+Sof(H14B)+Sof(H14C)+Sof(C15C)+Sof(H15A)+Sof(H15B)+
 Sof(H15C)+Sof(P1D)+Sof(P2D)+Sof(C10D)+Sof(H10D)+Sof(H10E)+Sof(H10F)+Sof(C11D)+
 Sof(H11D)+Sof(H11E)+Sof(H11F)+Sof(C12D)+Sof(H12C)+Sof(H12D)+Sof(C13D)+
 Sof(H13C)+Sof(H13D)+Sof(C14D)+Sof(H14D)+Sof(H14E)+Sof(H14F)+Sof(C15D)+
 Sof(H15D)+Sof(H15E)+Sof(H15F)+Sof(P3D)+Sof(P4D)+Sof(C16D)+Sof(H16D)+Sof(H16E)+
 Sof(H16F)+Sof(C17D)+Sof(H17D)+Sof(H17E)+Sof(H17F)+Sof(C18D)+Sof(H18C)+
 Sof(H18D)+Sof(C19D)+Sof(H19C)+Sof(H19D)+Sof(C20D)+Sof(H20D)+Sof(H20E)+
 Sof(H20F)+Sof(C21D)+Sof(H21D)+Sof(H21E)+Sof(H21F)]=1 with esd of 0.00001
 1*[Sof(P1)+Sof(P2)+Sof(C10)+Sof(H10J)+Sof(H10K)+Sof(H10L)+Sof(C11)+Sof(H11J)+
 Sof(H11K)+Sof(H11L)+Sof(C12)+Sof(H12G)+Sof(H12H)+Sof(C13)+Sof(H13G)+Sof(H13H)+
 Sof(C14)+Sof(H14J)+Sof(H14K)+Sof(H14L)+Sof(C15)+Sof(H15J)+Sof(H15K)+Sof(H15L)+
 Sof(P3)+Sof(P4)+Sof(C16)+Sof(H16G)+Sof(H16H)+Sof(H16I)+Sof(C17)+Sof(H17G)+
 Sof(H17H)+Sof(H17I)+Sof(C18)+Sof(H18E)+Sof(H18F)+Sof(C19)+Sof(H19E)+Sof(H19F)+
 Sof(C20)+Sof(H20G)+Sof(H20H)+Sof(H20I)+Sof(C21)+Sof(H21G)+Sof(H21H)+Sof(H21I)+
 Sof(P1A)+Sof(P2A)+Sof(C10A)+Sof(H10M)+Sof(H10N)+Sof(H10O)+Sof(C11A)+Sof(H11M)+
 Sof(H11N)+Sof(H11O)+Sof(C12A)+Sof(H12I)+Sof(H12J)+Sof(C13A)+Sof(H13I)+
 Sof(H13J)+Sof(C14A)+Sof(H14M)+Sof(H14N)+Sof(H14O)+Sof(C15A)+Sof(H15M)+
 Sof(H15N)+Sof(H15O)]+1*[Sof(P3A)+Sof(P4A)+Sof(C16A)+Sof(H16J)+Sof(H16K)+
 Sof(H16L)+Sof(C17A)+Sof(H17J)+Sof(H17K)+Sof(H17L)+Sof(C18A)+Sof(H18G)+
 Sof(H18H)+Sof(C19A)+Sof(H19G)+Sof(H19H)+Sof(C20A)+Sof(H20J)+Sof(H20K)+
 Sof(H20L)+Sof(C21A)+Sof(H21J)+Sof(H21K)+Sof(H21L)]+1*[Sof(P1B)+Sof(P2B)+
 Sof(C10B)+Sof(H10P)+Sof(H10Q)+Sof(H10R)+Sof(C11B)+Sof(H11P)+Sof(H11Q)+
 Sof(H11R)+Sof(C12B)+Sof(H12K)+Sof(H12L)+Sof(C13B)+Sof(H13K)+Sof(H13L)+
 Sof(C14B)+Sof(H14P)+Sof(H14Q)+Sof(H14R)+Sof(C15B)+Sof(H15P)+Sof(H15Q)+
 Sof(H15R)]=1 with esd of 0.00001
 1*[Sof(C3D)+Sof(H3DA)+Sof(H3DB)+Sof(H3DC)+Sof(C4D)+Sof(H4DA)+Sof(H4DB)+
 Sof(H4DC)+Sof(C5D)+Sof(H5DA)+Sof(H5DB)+Sof(H5DC)]+1*[Sof(C3E)+Sof(H3EA)+
 Sof(H3EB)+Sof(H3EC)+Sof(C4E)+Sof(H4EA)+Sof(H4EB)+Sof(H4EC)+Sof(C5E)+Sof(H5EA)+
 Sof(H5EB)+Sof(H5EC)]+1*[Sof(C3C)+Sof(H3CA)+Sof(H3CB)+Sof(H3CC)+Sof(C4C)+
 Sof(H4CA)+Sof(H4CC)+Sof(H4CB)+Sof(C5C)+Sof(H5CA)+Sof(H5CB)+Sof(H5CC)]=1 with
 esd of 0.00001
 Sof(P1A)=Sof(P2A)=Sof(C10A)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C11A)=Sof(H11M)=
 Sof(H11N)=Sof(H11O)=Sof(C12A)=Sof(H12I)=Sof(H12J)=Sof(C13A)=Sof(H13I)=
 Sof(H13J)=Sof(C14A)=Sof(H14M)=Sof(H14N)=Sof(H14O)=Sof(C15A)=Sof(H15M)=
 Sof(H15N)=Sof(H15O)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(C10)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C11)=Sof(H11J)=
 Sof(H11K)=Sof(H11L)=Sof(C12)=Sof(H12G)=Sof(H12H)=Sof(C13)=Sof(H13G)=Sof(H13H)=
 Sof(C14)=Sof(H14J)=Sof(H14K)=Sof(H14L)=Sof(C15)=Sof(H15J)=Sof(H15K)=Sof(H15L)=
 Sof(P3)=Sof(P4)=Sof(C16)=Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C17)=Sof(H17G)=
 Sof(H17H)=Sof(H17I)=Sof(C18)=Sof(H18E)=Sof(H18F)=Sof(C19)=Sof(H19E)=Sof(H19F)=
 Sof(C20)=Sof(H20G)=Sof(H20H)=Sof(H20I)=Sof(C21)=Sof(H21G)=Sof(H21H)=Sof(H21I)=
 FVAR(1)
 Sof(C6D)=Sof(H6DA)=Sof(H6DB)=Sof(C7D)=Sof(H7DA)=Sof(H7DB)=Sof(C8D)=Sof(H8DA)=
 Sof(H8DB)=Sof(C9D)=Sof(H9DA)=Sof(H9DB)=Sof(H9DC)=1-FVAR(2)
 Sof(C6C)=Sof(H6CA)=Sof(H6CB)=Sof(C7C)=Sof(H7CA)=Sof(H7CB)=Sof(C8C)=Sof(H8CA)=
 Sof(H8CB)=Sof(C9C)=Sof(H9CA)=Sof(H9CB)=Sof(H9CC)=FVAR(2)
 Sof(P3C)=Sof(P4C)=Sof(C16C)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17C)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C18C)=Sof(H18A)=Sof(H18B)=Sof(C19C)=Sof(H19A)=
 Sof(H19B)=Sof(C20C)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21C)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=FVAR(3)
 Sof(P1E)=Sof(P2E)=Sof(C10E)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C11E)=Sof(H11G)=
 Sof(H11H)=Sof(H11I)=Sof(C12E)=Sof(H12E)=Sof(H12F)=Sof(C13E)=Sof(H13E)=
 Sof(H13F)=Sof(C14E)=Sof(H14G)=Sof(H14H)=Sof(H14I)=Sof(C15E)=Sof(H15G)=
 Sof(H15H)=Sof(H15I)=FVAR(4)
 Sof(P1C)=Sof(P2C)=Sof(C10C)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11C)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C12C)=Sof(H12A)=Sof(H12B)=Sof(C13C)=Sof(H13A)=
 Sof(H13B)=Sof(C14C)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15C)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=1-FVAR(5)
 Sof(P1D)=Sof(P2D)=Sof(C10D)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11D)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12D)=Sof(H12C)=Sof(H12D)=Sof(C13D)=Sof(H13C)=
 Sof(H13D)=Sof(C14D)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15D)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=Sof(P3D)=Sof(P4D)=Sof(C16D)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17D)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18D)=Sof(H18C)=Sof(H18D)=
 Sof(C19D)=Sof(H19C)=Sof(H19D)=Sof(C20D)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21D)=Sof(H21D)=Sof(H21E)=Sof(H21F)=FVAR(5)
 Sof(P3A)=Sof(P4A)=Sof(C16A)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C17A)=Sof(H17J)=
 Sof(H17K)=Sof(H17L)=Sof(C18A)=Sof(H18G)=Sof(H18H)=Sof(C19A)=Sof(H19G)=
 Sof(H19H)=Sof(C20A)=Sof(H20J)=Sof(H20K)=Sof(H20L)=Sof(C21A)=Sof(H21J)=
 Sof(H21K)=Sof(H21L)=FVAR(6)
 Sof(P1B)=Sof(P2B)=Sof(C10B)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C11B)=Sof(H11P)=
 Sof(H11Q)=Sof(H11R)=Sof(C12B)=Sof(H12K)=Sof(H12L)=Sof(C13B)=Sof(H13K)=
 Sof(H13L)=Sof(C14B)=Sof(H14P)=Sof(H14Q)=Sof(H14R)=Sof(C15B)=Sof(H15P)=
 Sof(H15Q)=Sof(H15R)=FVAR(7)
 Sof(C3D)=Sof(H3DA)=Sof(H3DB)=Sof(H3DC)=Sof(C4D)=Sof(H4DA)=Sof(H4DB)=Sof(H4DC)=
 Sof(C5D)=Sof(H5DA)=Sof(H5DB)=Sof(H5DC)=FVAR(8)
 Sof(C3E)=Sof(H3EA)=Sof(H3EB)=Sof(H3EC)=Sof(C4E)=Sof(H4EA)=Sof(H4EB)=Sof(H4EC)=
 Sof(C5E)=Sof(H5EA)=Sof(H5EB)=Sof(H5EC)=FVAR(9)
 Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(H3CC)=Sof(C4C)=Sof(H4CA)=Sof(H4CC)=Sof(H4CB)=
 Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(H5CC)=FVAR(10)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C12(H12G,H12H), C13(H13G,H13H),
 C18(H18E,H18F), C19(H19E,H19F), C12A(H12I,H12J), C13A(H13I,H13J), C18A(H18G,
 H18H), C19A(H19G,H19H), C12B(H12K,H12L), C13B(H13K,H13L), C12C(H12A,H12B),
 C13C(H13A,H13B), C6C(H6CA,H6CB), C7C(H7CA,H7CB), C8C(H8CA,H8CB), C18C(H18A,
 H18B), C19C(H19A,H19B), C12D(H12C,H12D), C13D(H13C,H13D), C18D(H18C,H18D),
 C19D(H19C,H19D), C6D(H6DA,H6DB), C7D(H7DA,H7DB), C8D(H8DA,H8DB), C12E(H12E,
 H12F), C13E(H13E,H13F)
7.b Me refined with riding coordinates:
 C3E(H3EA,H3EB,H3EC), C4E(H4EA,H4EB,H4EC), C5E(H5EA,H5EB,H5EC)
7.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10J,
 H10K,H10L), C11(H11J,H11K,H11L), C14(H14J,H14K,H14L), C15(H15J,H15K,H15L),
 C16(H16G,H16H,H16I), C17(H17G,H17H,H17I), C20(H20G,H20H,H20I), C21(H21G,H21H,
 H21I), C10A(H10M,H10N,H10O), C11A(H11M,H11N,H11O), C14A(H14M,H14N,H14O),
 C15A(H15M,H15N,H15O), C16A(H16J,H16K,H16L), C17A(H17J,H17K,H17L), C20A(H20J,
 H20K,H20L), C21A(H21J,H21K,H21L), C10B(H10P,H10Q,H10R), C11B(H11P,H11Q,H11R),
 C14B(H14P,H14Q,H14R), C15B(H15P,H15Q,H15R), C10C(H10A,H10B,H10C), C11C(H11A,
 H11B,H11C), C14C(H14A,H14B,H14C), C15C(H15A,H15B,H15C), C9C(H9CA,H9CB,H9CC),
 C16C(H16A,H16B,H16C), C17C(H17A,H17B,H17C), C20C(H20A,H20B,H20C), C21C(H21A,
 H21B,H21C), C10D(H10D,H10E,H10F), C11D(H11D,H11E,H11F), C14D(H14D,H14E,H14F),
 C15D(H15D,H15E,H15F), C16D(H16D,H16E,H16F), C17D(H17D,H17E,H17F), C20D(H20D,
 H20E,H20F), C21D(H21D,H21E,H21F), C3D(H3DA,H3DB,H3DC), C4D(H4DA,H4DB,H4DC),
 C5D(H5DA,H5DB,H5DC), C9D(H9DA,H9DB,H9DC), C3C(H3CA,H3CB,H3CC), C4C(H4CA,H4CC,
 H4CB), C5C(H5CA,H5CB,H5CC), C10E(H10G,H10H,H10I), C11E(H11G,H11H,H11I),
 C14E(H14G,H14H,H14I), C15E(H15G,H15H,H15I)
;
_shelx_res_checksum              76955
_olex2_submission_special_instructions 'No special instructions were received'