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_1552516
_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         'C23 H48 Mn N P4 Si'
_chemical_formula_sum            'C23 H48 Mn N P4 Si'
_chemical_formula_weight         545.53
_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                89.6480(10)
_cell_angle_beta                 74.8600(10)
_cell_angle_gamma                89.8840(10)
_cell_formula_units_Z            4
_cell_length_a                   12.3626(3)
_cell_length_b                   14.0448(3)
_cell_length_c                   17.4117(4)
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.456
_cell_measurement_theta_min      2.239
_cell_volume                     2918.21(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            153897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.498
_diffrn_reflns_theta_min         1.212
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;  
 'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0488 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.9374.
The \l/2 correction factor is 0.00150.'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         17747
_refine_ls_number_restraints     1818
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0139P)^2^+6.9604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15716
_reflns_number_total             17747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04513a3.cif
_cod_data_source_block           MnHSiPh_tBuNC
_cod_depositor_comments
;

2022-11-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C46 H96 Mn2 N2 P8 Si2'
_cod_original_formula_weight         1091.06
_cod_original_formula_moiety         '2(C23 H48 Mn N P4 Si)'
_cod_original_formula_units_Z            2
_cod_database_code               1552516
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.713
_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
 Mn1-P3A \\sim Mn1-P1
 with sigma of 0.005
 Mn1-P1A \\sim Mn1-P4 \\sim Mn1-P1B
 with sigma of 0.005
 Mn1-P4A \\sim Mn1-P3 \\sim Mn1-P2B
 with sigma of 0.005
 Mn1-P2 \\sim Mn1-P2A
 with sigma of 0.005
 P2C-Mn1C \\sim Mn1C-P4D
 with sigma of 0.005
 P1D-Mn1C \\sim Mn1C-P1C
 with sigma of 0.005
 Mn1C-P3D \\sim Mn1C-P1E \\sim Mn1C-P3C
 with sigma of 0.005
 Mn1C-P2D \\sim Mn1C-P2E \\sim Mn1C-P4C
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C17D) = Uanis(C23C)
Uanis(C16D) = Uanis(C22C)
Uanis(P4C) = Uanis(P2D)
Uanis(P1D) = Uanis(P1C)
Uanis(C13D) = Uanis(C14C)
Uanis(C12D) = Uanis(C12C)
Uanis(C14D) = Uanis(C13C)
Uanis(C16C) = Uanis(C22D)
Uanis(C17C) = Uanis(C23D)
Uanis(P4D) = Uanis(P2C)
Uanis(C19C) = Uanis(C20D)
Uanis(P3C) = Uanis(P3D)
Uanis(C20C) = Uanis(C19D)
Uanis(C18C) = Uanis(C18D)
Uanis(C12E) = Uanis(C19C) = Uanis(C20D)
Uanis(C13E) = Uanis(C18D) = Uanis(C18C)
Uanis(P3D) = Uanis(P3C) = Uanis(P1E)
Uanis(C20C) = Uanis(C19D) = Uanis(C14E)
Uanis(C15E) = Uanis(C21C)
Uanis(P2E) = Uanis(P2D) = Uanis(P4C)
Uanis(C17D) = Uanis(C16E) = Uanis(C23C)
Uanis(C16D) = Uanis(C17E) = Uanis(C22C)
Uanis(P3) = Uanis(P2B)
Uanis(C17B) = Uanis(C19)
Uanis(C16B) = Uanis(C18)
Uanis(C20) = Uanis(C15B)
Uanis(C14B) = Uanis(C21)
Uanis(C23) = Uanis(C13B)
Uanis(C12B) = Uanis(C22)
Uanis(P1B) = Uanis(P4)
Uanis(P2) = Uanis(P2A)
Uanis(C17A) = Uanis(C17)
Uanis(C16) = Uanis(C16A)
Uanis(C23) = Uanis(C14A) = Uanis(C13B)
Uanis(C13A) = Uanis(C21) = Uanis(C14B)
Uanis(C22) = Uanis(C12B) = Uanis(C12A)
Uanis(P4) = Uanis(P1B) = Uanis(P1A)
Uanis(P4A) = Uanis(P3) = Uanis(P2B)
Uanis(C17B) = Uanis(C19) = Uanis(C23A)
Uanis(C22A) = Uanis(C16B) = Uanis(C18)
Uanis(C13) = Uanis(C20A)
Uanis(P1) = Uanis(P3A)
Uanis(C12) = Uanis(C18A)
Uanis(C14) = Uanis(C19A)
Uanis(P3A) = Uanis(P1)
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
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3, P4, C18, C19, C20, C21, C22, C23}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1B, P2B, C12B, C13B, C14B, C15B, C16B, C17B}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1A, P2A, C12A, C13A, C14A, C15A, C16A, C17A}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3A, P4A, C18A, C19A, C20A, C21A, C22A, C23A}
{P2, P1, C17, C16, C15, C14, C13, C12} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1C, P2C, C12C, C13C, C14C, C15C, C16C, C17C}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3C, P4C, C18C, C19C, C20C, C21C, C22C, C23C}
{P2, P1, C17, C16, C15, C14, C13, C12} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1D, P2D, C12D, C13D, C14D, C15D, C16D, C17D}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3D, P4D, C18D, C19D, C20D, C21D, C22D, C23D}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1E, P2E, C12E, C13E, C14E, C15E, C16E, C17E}
6. Others
 1*[Sof(P1C)+Sof(P2C)+Sof(C12C)+Sof(H12K)+Sof(H12J)+Sof(H12L)+Sof(C13C)+
 Sof(H13K)+Sof(H13J)+Sof(H13L)+Sof(C14C)+Sof(H14G)+Sof(H14H)+Sof(C15C)+
 Sof(H15G)+Sof(H15H)+Sof(C16C)+Sof(H16J)+Sof(H16K)+Sof(H16L)+Sof(C17C)+
 Sof(H17J)+Sof(H17K)+Sof(H17L)+Sof(P1D)+Sof(P2D)+Sof(C12D)+Sof(H12M)+Sof(H12N)+
 Sof(H12O)+Sof(C13D)+Sof(H13M)+Sof(H13N)+Sof(H13O)+Sof(C14D)+Sof(H14I)+
 Sof(H14J)+Sof(C15D)+Sof(H15I)+Sof(H15J)+Sof(C16D)+Sof(H16M)+Sof(H16N)+
 Sof(H16O)+Sof(C17D)+Sof(H17M)+Sof(H17N)+Sof(H17O)+Sof(P3D)+Sof(P4D)+Sof(C18D)+
 Sof(H18J)+Sof(H18K)+Sof(H18L)+Sof(C19D)+Sof(H19J)+Sof(H19K)+Sof(H19L)+
 Sof(C20D)+Sof(H20G)+Sof(H20H)+Sof(C21D)+Sof(H21G)+Sof(H21H)+Sof(C22D)+
 Sof(H22J)+Sof(H22K)+Sof(H22L)+Sof(C23D)+Sof(H23J)+Sof(H23K)+Sof(H23L)]+1*
 [Sof(P3C)+Sof(P4C)+Sof(C18C)+Sof(H18G)+Sof(H18H)+Sof(H18I)+Sof(C19C)+Sof(H19G)+
 Sof(H19H)+Sof(H19I)+Sof(C20C)+Sof(H20E)+Sof(H20F)+Sof(C21C)+Sof(H21E)+
 Sof(H21F)+Sof(C22C)+Sof(H22G)+Sof(H22H)+Sof(H22I)+Sof(C23C)+Sof(H23G)+
 Sof(H23H)+Sof(H23I)]+1*[Sof(P1E)+Sof(P2E)+Sof(C12E)+Sof(H12P)+Sof(H12Q)+
 Sof(H12R)+Sof(C13E)+Sof(H13P)+Sof(H13Q)+Sof(H13R)+Sof(C14E)+Sof(H14K)+
 Sof(H14L)+Sof(C15E)+Sof(H15K)+Sof(H15L)+Sof(C16E)+Sof(H16P)+Sof(H16Q)+
 Sof(H16R)+Sof(C17E)+Sof(H17P)+Sof(H17Q)+Sof(H17R)]=1 with esd of 0.00001
 1*[Sof(P1)+Sof(P2)+Sof(C12)+Sof(H12A)+Sof(H12B)+Sof(H12C)+Sof(C13)+Sof(H13A)+
 Sof(H13B)+Sof(H13C)+Sof(C14)+Sof(H14A)+Sof(H14B)+Sof(C15)+Sof(H15A)+Sof(H15B)+
 Sof(C16)+Sof(H16A)+Sof(H16B)+Sof(H16C)+Sof(C17)+Sof(H17A)+Sof(H17B)+Sof(H17C)+
 Sof(P1A)+Sof(P2A)+Sof(C12A)+Sof(H12G)+Sof(H12H)+Sof(H12I)+Sof(C13A)+Sof(H13G)+
 Sof(H13H)+Sof(H13I)+Sof(C14A)+Sof(H14E)+Sof(H14F)+Sof(C15A)+Sof(H15E)+
 Sof(H15F)+Sof(C16A)+Sof(H16G)+Sof(H16H)+Sof(H16I)+Sof(C17A)+Sof(H17G)+
 Sof(H17H)+Sof(H17I)+Sof(P3A)+Sof(P4A)+Sof(C18A)+Sof(H18D)+Sof(H18E)+Sof(H18F)+
 Sof(C19A)+Sof(H19D)+Sof(H19E)+Sof(H19F)+Sof(C20A)+Sof(H20C)+Sof(H20D)+
 Sof(C21A)+Sof(H21C)+Sof(H21D)+Sof(C22A)+Sof(H22D)+Sof(H22E)+Sof(H22F)+
 Sof(C23A)+Sof(H23D)+Sof(H23E)+Sof(H23F)]+1*[Sof(P3)+Sof(P4)+Sof(C18)+Sof(H18A)+
 Sof(H18B)+Sof(H18C)+Sof(C19)+Sof(H19A)+Sof(H19B)+Sof(H19C)+Sof(C20)+Sof(H20A)+
 Sof(H20B)+Sof(C21)+Sof(H21A)+Sof(H21B)+Sof(C22)+Sof(H22A)+Sof(H22B)+Sof(H22C)+
 Sof(C23)+Sof(H23A)+Sof(H23B)+Sof(H23C)]+1*[Sof(P1B)+Sof(P2B)+Sof(C12B)+
 Sof(H12D)+Sof(H12E)+Sof(H12F)+Sof(C13B)+Sof(H13D)+Sof(H13E)+Sof(H13F)+
 Sof(C14B)+Sof(H14D)+Sof(H14C)+Sof(C15B)+Sof(H15C)+Sof(H15D)+Sof(C16B)+
 Sof(H16D)+Sof(H16E)+Sof(H16F)+Sof(C17B)+Sof(H17D)+Sof(H17E)+Sof(H17F)]=1 with
 esd of 0.00001
 Sof(P1C)=Sof(P2C)=Sof(C12C)=Sof(H12K)=Sof(H12J)=Sof(H12L)=Sof(C13C)=Sof(H13K)=
 Sof(H13J)=Sof(H13L)=Sof(C14C)=Sof(H14G)=Sof(H14H)=Sof(C15C)=Sof(H15G)=
 Sof(H15H)=Sof(C16C)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C17C)=Sof(H17J)=
 Sof(H17K)=Sof(H17L)=1-FVAR(1)
 Sof(P1D)=Sof(P2D)=Sof(C12D)=Sof(H12M)=Sof(H12N)=Sof(H12O)=Sof(C13D)=Sof(H13M)=
 Sof(H13N)=Sof(H13O)=Sof(C14D)=Sof(H14I)=Sof(H14J)=Sof(C15D)=Sof(H15I)=
 Sof(H15J)=Sof(C16D)=Sof(H16M)=Sof(H16N)=Sof(H16O)=Sof(C17D)=Sof(H17M)=
 Sof(H17N)=Sof(H17O)=Sof(P3D)=Sof(P4D)=Sof(C18D)=Sof(H18J)=Sof(H18K)=Sof(H18L)=
 Sof(C19D)=Sof(H19J)=Sof(H19K)=Sof(H19L)=Sof(C20D)=Sof(H20G)=Sof(H20H)=
 Sof(C21D)=Sof(H21G)=Sof(H21H)=Sof(C22D)=Sof(H22J)=Sof(H22K)=Sof(H22L)=
 Sof(C23D)=Sof(H23J)=Sof(H23K)=Sof(H23L)=FVAR(1)
 Sof(P3C)=Sof(P4C)=Sof(C18C)=Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C19C)=Sof(H19G)=
 Sof(H19H)=Sof(H19I)=Sof(C20C)=Sof(H20E)=Sof(H20F)=Sof(C21C)=Sof(H21E)=
 Sof(H21F)=Sof(C22C)=Sof(H22G)=Sof(H22H)=Sof(H22I)=Sof(C23C)=Sof(H23G)=
 Sof(H23H)=Sof(H23I)=FVAR(2)
 Sof(P1E)=Sof(P2E)=Sof(C12E)=Sof(H12P)=Sof(H12Q)=Sof(H12R)=Sof(C13E)=Sof(H13P)=
 Sof(H13Q)=Sof(H13R)=Sof(C14E)=Sof(H14K)=Sof(H14L)=Sof(C15E)=Sof(H15K)=
 Sof(H15L)=Sof(C16E)=Sof(H16P)=Sof(H16Q)=Sof(H16R)=Sof(C17E)=Sof(H17P)=
 Sof(H17Q)=Sof(H17R)=FVAR(3)
 Sof(P1)=Sof(P2)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 1-FVAR(4)
 Sof(P1A)=Sof(P2A)=Sof(C12A)=Sof(H12G)=Sof(H12H)=Sof(H12I)=Sof(C13A)=Sof(H13G)=
 Sof(H13H)=Sof(H13I)=Sof(C14A)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15E)=
 Sof(H15F)=Sof(C16A)=Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C17A)=Sof(H17G)=
 Sof(H17H)=Sof(H17I)=Sof(P3A)=Sof(P4A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20C)=Sof(H20D)=
 Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(4)
 Sof(P3)=Sof(P4)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 FVAR(5)
 Sof(P1B)=Sof(P2B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14C)=Sof(C15B)=Sof(H15C)=
 Sof(H15D)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=FVAR(6)
7.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C14(H14A,H14B), C15(H15A,H15B), C14B(H14D,
 H14C), C15B(H15C,H15D), C14A(H14E,H14F), C15A(H15E,H15F), C20A(H20C,H20D),
 C21A(H21C,H21D), C14C(H14G,H14H), C15C(H15G,H15H), C20C(H20E,H20F), C21C(H21E,
 H21F), C14D(H14I,H14J), C15D(H15I,H15J), C20D(H20G,H20H), C21D(H21G,H21H),
 C14E(H14K,H14L), C15E(H15K,H15L)
7.b Me refined with riding coordinates:
 C12A(H12G,H12H,H12I), C13A(H13G,H13H,H13I), C17A(H17G,H17H,H17I), C19A(H19D,
 H19E,H19F), C22A(H22D,H22E,H22F), C13D(H13M,H13N,H13O)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C7C(H7C), C8C(H8C), C9C(H9C),
 C10C(H10C), C11C(H11C)
7.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C16B(H16D,H16E,H16F), C17B(H17D,
 H17E,H17F), C16A(H16G,H16H,H16I), C18A(H18D,H18E,H18F), C23A(H23D,H23E,H23F),
 C3C(H3CA,H3CB,H3CC), C4C(H4CA,H4CB,H4CC), C5C(H5CA,H5CB,H5CC), C12C(H12K,H12J,
 H12L), C13C(H13K,H13J,H13L), C16C(H16J,H16K,H16L), C17C(H17J,H17K,H17L),
 C18C(H18G,H18H,H18I), C19C(H19G,H19H,H19I), C22C(H22G,H22H,H22I), C23C(H23G,
 H23H,H23I), C12D(H12M,H12N,H12O), C16D(H16M,H16N,H16O), C17D(H17M,H17N,H17O),
 C18D(H18J,H18K,H18L), C19D(H19J,H19K,H19L), C22D(H22J,H22K,H22L), C23D(H23J,
 H23K,H23L), C12E(H12P,H12Q,H12R), C13E(H13P,H13Q,H13R), C16E(H16P,H16Q,H16R),
 C17E(H17P,H17Q,H17R)
;
_shelx_res_checksum              9546
_olex2_submission_special_instructions 'No special instructions were received'