Homoleptic quasilinear metal(i/ii) silylamides of Cr-Co with phenyl and allyl functions - impact of the oxidation state on secondary ligand interactions.
Weller, Ruth; Ruppach, Lutz; Shlyaykher, Alena; Tambornino, Frank; Werncke, C. Gunnar; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10947–10963; doi:10.1039/d1dt01543e

data_7707911
_publ_section_title
;
 Homoleptic quasilinear metal(i/ii) silylamides of Cr-Co with phenyl and
 allyl functions - impact of the oxidation state on secondary ligand
 interactions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10947
_journal_page_last               10963
_journal_paper_doi               10.1039/d1dt01543e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C34 H54 Cr N2 Si2, C18 H36 K O7.5, 0.5(C4 H8 O)'
_chemical_formula_sum            'C54 H94 Cr K N2 O8 Si2'
_chemical_formula_weight         1046.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-13 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.405(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.9234(17)
_cell_length_b                   12.8832(6)
_cell_length_c                   33.0790(16)
_cell_measurement_reflns_used    12304
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.739
_cell_measurement_theta_min      1.98
_cell_volume                     13335.9(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.88
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            47610
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.739
_diffrn_reflns_theta_min         1.980
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
"'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction."
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       block
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.224
_exptl_crystal_size_rad          0.062
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         12301
_refine_ls_number_restraints     1260
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1599P)^2^+39.8359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2809
_refine_ls_wR_factor_ref         0.3278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6650
_reflns_number_total             12301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01543e2.cif
_cod_data_source_block           k18c6_crl4_dimer
_cod_depositor_comments
'Adding full bibliography for 7707896--7707917.cif.'
_cod_database_code               7707911
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.906
_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
 O8-C12 = O13-C17
 1.42 with sigma of 0.02
 C8-C9 = C10-C11 = C12-C13 = C14-C15 = C16-C17 = C18-C19
 1.49 with sigma of 0.02
 O3-C8 = O3-C19 = O7-C9 = O7-C10 = O8-C11 = O10-C13 = O10-C14 = O12-C16 = O12-
 C15 = O13-C18
 1.43 with sigma of 0.02
 O14-C6 = O17-C1E
 1.42 with sigma of 0.02
 O2-C1 = O2-C1G = O11-C3 = O11-C4 = O14-C5 = O15-C1A = O15-C1B = O16-C1D = O16-
 C1C = O17-C1F
 1.43 with sigma of 0.02
 C1-C3 = C4-C5 = C6-C1A = C1B-C1C = C1D-C1E = C1F-C1G
 1.49 with sigma of 0.02
 C1H-C1I = C1J-C1K
 1.53 with sigma of 0.02
 O1-C1H = O1-C1K
 1.44 with sigma of 0.02
 C1I-C1J
 1.54 with sigma of 0.02
 C1L-C1M = C1N-C1O
 1.53 with sigma of 0.02
 C1M-C1N
 1.54 with sigma of 0.02
 O4-C1L = O4-C1O
 1.44 with sigma of 0.02
 O5-C1P = O5-C1S
 1.44 with sigma of 0.02
 C1P-C1Q = C1R-C1S
 1.53 with sigma of 0.02
 C1Q-C1R
 1.54 with sigma of 0.02
 O6-C1T = O6-C1W
 1.44 with sigma of 0.02
 C1U-C1V
 1.54 with sigma of 0.02
 C1T-C1U = C1V-C1W
 1.53 with sigma of 0.02
 O9-C1X = O9-C2A
 1.44 with sigma of 0.02
 C1Y-C1Z
 1.54 with sigma of 0.02
 C1X-C1Y = C1Z-C2A
 1.53 with sigma of 0.02
 O8-C10 = O8-C13 = O10-C15
 2.38 with sigma of 0.04
 O12-C14
 2.36 with sigma of 0.04
 O3-C9 = O3-C18 = O7-C8 = O7-C11 = O10-C12 = O12-C17 = O13-C19 = O13-C16
 2.37 with sigma of 0.04
 O16-C1B
 2.36 with sigma of 0.04
 O2-C3 = O2-C1F = O11-C1 = O11-C5 = O15-C6 = O16-C1E = O17-C1G = O17-C1D
 2.37 with sigma of 0.04
 O14-C4 = O14-C1A = O15-C1C
 2.38 with sigma of 0.04
 O1-C1I = O1-C1J = C1H-C1J = C1I-C1K
 2.38 with sigma of 0.04
 O4-C1M = O4-C1N = C1L-C1N = C1M-C1O
 2.38 with sigma of 0.04
 O5-C1Q = O5-C1R = C1P-C1R = C1Q-C1S
 2.38 with sigma of 0.04
 O6-C1U = O6-C1V = C1T-C1V = C1U-C1W
 2.38 with sigma of 0.04
 O9-C1Y = O9-C1Z = C1X-C1Z = C1Y-C2A
 2.38 with sigma of 0.04
 O3-C8 \\sim O3-C19 \\sim O7-C9 \\sim O7-C10 \\sim O8-C11 \\sim O8-C12 \\sim
O10-C13 \\sim O10-C14 \\sim O12-
 C15 \\sim O12-C16 \\sim O13-C17 \\sim O13-C18
 with sigma of 0.02
 C9-C10 \\sim C11-C12 \\sim C13-C14 \\sim C15-C16 \\sim C17-C18 \\sim C19-C8
 with sigma of 0.04
 O3-C9 \\sim O7-C11 \\sim O8-C13 \\sim O10-C15 \\sim O12-C17 \\sim O13-C19
\\sim O7-C8 \\sim O8-C10 \\sim O10-
 C12 \\sim O12-C14 \\sim O13-C16 \\sim O3-C18
 with sigma of 0.04
 C8-C9 \\sim C10-C11 \\sim C12-C13 \\sim C14-C15 \\sim C16-C17 \\sim C18-C19
 with sigma of 0.02
 C1-C3 \\sim C4-C5 \\sim C6-C1A \\sim C1B-C1C \\sim C1D-C1E \\sim C1F-C1G
 with sigma of 0.02
 C3-C4 \\sim C5-C6 \\sim C1A-C1B \\sim C1C-C1D \\sim C1E-C1F \\sim C1G-C1
 with sigma of 0.04
 O2-C3 \\sim O11-C5 \\sim O14-C1A \\sim O15-C1C \\sim O16-C1E \\sim O17-C1G
\\sim O11-C1 \\sim O14-C4 ~
 O15-C6 \\sim O16-C1B \\sim O17-C1D \\sim O2-C1F
 with sigma of 0.04
 O2-C1 \\sim O2-C1G \\sim O11-C3 \\sim O11-C4 \\sim O14-C5 \\sim O14-C6 \\sim
O15-C1A \\sim O15-C1B \\sim O16-
 C1C \\sim O16-C1D \\sim O17-C1E \\sim O17-C1F
 with sigma of 0.02
 C1H-C1I \\sim C1I-C1J \\sim C1J-C1K
 with sigma of 0.02
 O1-C1H \\sim O1-C1K
 with sigma of 0.02
 C1I-C1K \\sim C1H-C1J
 with sigma of 0.04
 O1-C1I \\sim O1-C1J
 with sigma of 0.04
 C1L-C1M \\sim C1M-C1N \\sim C1N-C1O
 with sigma of 0.02
 O4-C1L \\sim O4-C1O
 with sigma of 0.02
 O4-C1M \\sim O4-C1N
 with sigma of 0.04
 C1M-C1O \\sim C1L-C1N
 with sigma of 0.04
 O5-C1Q \\sim O5-C1R
 with sigma of 0.04
 C1Q-C1S \\sim C1P-C1R
 with sigma of 0.04
 O5-C1P \\sim O5-C1S
 with sigma of 0.02
 C1P-C1Q \\sim C1Q-C1R \\sim C1R-C1S
 with sigma of 0.02
 C1T-C1U \\sim C1U-C1V \\sim C1V-C1W
 with sigma of 0.02
 C1U-C1W \\sim C1T-C1V
 with sigma of 0.04
 O6-C1T \\sim O6-C1W
 with sigma of 0.02
 O6-C1U \\sim O6-C1V
 with sigma of 0.04
 C1Y-C2A \\sim C1X-C1Z
 with sigma of 0.04
 O9-C1Y \\sim O9-C1Z
 with sigma of 0.04
 O9-C1X \\sim O9-C2A
 with sigma of 0.02
 C1X-C1Y \\sim C1Y-C1Z \\sim C1Z-C2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim O7 \\sim O8 \\sim O10 \\sim O12 \\sim O13 \\sim C8 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18
\\sim C19: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O2 \\sim O11 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim C1 \\sim C3 \\sim C4
\\sim C5 \\sim C6 \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F
\\sim C1G: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O1 \\sim C1H \\sim C1I \\sim C1J \\sim C1K: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O4 \\sim C1L \\sim C1M \\sim C1N \\sim C1O: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O5 \\sim C1P \\sim C1Q \\sim C1R \\sim C1S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O6 \\sim C1T \\sim C1U \\sim C1V \\sim C1W: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O9 \\sim C1X \\sim C1Y \\sim C1Z \\sim C2A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1BA \\sim C9AA \\sim C00M: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C6AA \\sim C00X: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C1BA) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C00M) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6AA) \\sim Ueq, Uanis(C00X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00Z) = Uanis(C8AA) = Uanis(C0BA)
Uanis(C26) = Uanis(C23) = Uanis(C24) = Uanis(C27) = Uanis(C25) = Uanis(C21)
Uanis(C7AA) = Uanis(C3AA) = Uanis(C2AA)
4. Rigid body (RIGU) restrains
 O3, O7, O8, O10, O12, O13, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, O11, O14, O15, O16, O17, C1, C3, C4, C5, C6, C1A, C1B, C1C, C1D, C1E, C1F,
  C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C1H, C1I, C1J, C1K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, C1L, C1M, C1N, C1O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C1P, C1Q, C1R, C1S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, C1T, C1U, C1V, C1W
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, C1X, C1Y, C1Z, C2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, C23, C21, C25, C27, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1BA, C9AA, C00M
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C6AA, C00X
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: H00C(0.5) H00b(0.5) H00K(0.75) C00L(0.75) C00M(0.25) H00e(0.25)
 H00h(0.25) H00l(0.25) C00U(0.75) H00s(0.75) H00t(0.75) C00Y(0.75) H00z(0.75)
 H(0.75) Ha(0.75) C00Z(0.75) H00(0.75) Hb(0.75) Hc(0.75) C019(0.75) H01d(0.75)
 H01e(0.75) H01f(0.75) C4AA(0.5) H4AA(0.5) C2(0.5) H2a(0.5) H2b(0.5) H2c(0.5)
 C5AA(0.5) H5Aa(0.5) H5Ab(0.5) H5Ac(0.5) O3(0.5) O7(0.5) O8(0.5) O10(0.5)
 O12(0.5) O13(0.5) C8(0.5) H8a(0.5) H8b(0.5) C9(0.5) H9a(0.5) H9b(0.5) C10(0.5)
 H10a(0.5) H10b(0.5) C11(0.5) H11a(0.5) H11b(0.5) C12(0.5) H12a(0.5) H12b(0.5)
 C13(0.5) H13a(0.5) H13b(0.5) C14(0.5) H14a(0.5) H14b(0.5) C15(0.5) H15a(0.5)
 H15b(0.5) C16(0.5) H16a(0.5) H16b(0.5) C17(0.5) H17a(0.5) H17b(0.5) C18(0.5)
 H18a(0.5) H18b(0.5) C19(0.5) H19a(0.5) H19b(0.5) O2(0.5) O11(0.5) O14(0.5)
 O15(0.5) O16(0.5) O17(0.5) C1(0.5) H1a(0.5) H1b(0.5) C3(0.5) H3a(0.5) H3b(0.5)
 C4(0.5) H4a(0.5) H4b(0.5) C5(0.5) H5a(0.5) H5b(0.5) C6(0.5) H6a(0.5) H6b(0.5)
 C1A(0.5) H1Aa(0.5) H1Ab(0.5) C1B(0.5) H1Ba(0.5) H1Bb(0.5) C1C(0.5) H1Ca(0.5)
 H1Cb(0.5) C1D(0.5) H1Da(0.5) H1Db(0.5) C1E(0.5) H1Ea(0.5) H1Eb(0.5) C1F(0.5)
 H1Fa(0.5) H1Fb(0.5) C1G(0.5) H1Ga(0.5) H1Gb(0.5) O1(0.5) C1H(0.5) H1Ha(0.5)
 H1Hb(0.5) C1I(0.5) H1Ia(0.5) H1Ib(0.5) C1J(0.5) H1Ja(0.5) H1Jb(0.5) C1K(0.5)
 H1Ka(0.5) H1Kb(0.5) O4(0.25) C1L(0.25) H1La(0.25) H1Lb(0.25) C1M(0.25)
 H1Ma(0.25) H1Mb(0.25) C1N(0.25) H1Na(0.25) H1Nb(0.25) C1O(0.25) H1Oa(0.25)
 H1Ob(0.25) O5(0.25) C1P(0.25) H1Pa(0.25) H1Pb(0.25) C1Q(0.25) H1Qa(0.25)
 H1Qb(0.25) C1R(0.25) H1Ra(0.25) H1Rb(0.25) C1S(0.25) H1Sa(0.25) H1Sb(0.25)
 O6(0.5) C1T(0.5) H1Ta(0.5) H1Tb(0.5) C1U(0.5) H1Ua(0.5) H1Ub(0.5) C1V(0.5)
 H1Va(0.5) H1Vb(0.5) C1W(0.5) H1Wa(0.5) H1Wb(0.5) C21(0.5) H21a(0.5) H21b(0.5)
 C23(0.5) H23a(0.5) H23b(0.5) C26(0.5) H26a(0.5) H26b(0.5) C25(0.5) H25a(0.5)
 H25b(0.5) C27(0.5) H27(0.5) C24(0.5) H24(0.5) O9(0.5) C1X(0.5) H1Xa(0.5)
 H1Xb(0.5) C1Y(0.5) H1Ya(0.5) H1Yb(0.5) C1Z(0.5) H1Za(0.5) H1Zb(0.5) C2A(0.5)
 H2Aa(0.5) H2Ab(0.5) C3AA(0.5) H3AA(0.5) C2AA(0.5) H2Ac(0.5) H2Ad(0.5)
 H2Ae(0.5) C7AA(0.5) H7Aa(0.5) H7Ab(0.5) H7Ac(0.5) C8AA(0.25) H8Aa(0.25)
 H8Ab(0.25) H8Ac(0.25) C0BA(0.25) H0Ba(0.25) H0Bb(0.25) H0Bc(0.25) C9AA(0.25)
 H9AA(0.25) C1BA(0.25) H1Bc(0.25) H1Bd(0.25) H1Be(0.25) C2BA(0.75) H2Ba(0.75)
 H2Bb(0.75) H2Bc(0.75) C7(0.25) H7a(0.25) H7b(0.25)
6.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00K(H00b), C00K(H00K), C4AA(H4AA), C3AA(H3AA), C9AA(H9AA)
6.b Secondary CH2 refined with riding coordinates:
 C00U(H00s,H00t), C00V(H00u,H00v), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b),
 C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b),
  C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C1(H1a,H1b),
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C1A(H1Aa,H1Ab), C1B(H1Ba,
 H1Bb), C1C(H1Ca,H1Cb), C1D(H1Da,H1Db), C1E(H1Ea,H1Eb), C1F(H1Fa,H1Fb),
 C1G(H1Ga,H1Gb), C1H(H1Ha,H1Hb), C1I(H1Ia,H1Ib), C1J(H1Ja,H1Jb), C1K(H1Ka,H1Kb),
  C1L(H1La,H1Lb), C1M(H1Ma,H1Mb), C1N(H1Na,H1Nb), C1O(H1Oa,H1Ob), C1P(H1Pa,
 H1Pb), C1Q(H1Qa,H1Qb), C1R(H1Ra,H1Rb), C1S(H1Sa,H1Sb), C1T(H1Ta,H1Tb),
 C1U(H1Ua,H1Ub), C1V(H1Va,H1Vb), C1W(H1Wa,H1Wb), C23(H23a,H23b), C26(H26a,H26b),
  C1X(H1Xa,H1Xb), C1Y(H1Ya,H1Yb), C1Z(H1Za,H1Zb), C2A(H2Aa,H2Ab), C7(H7a,H7b)
6.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00J(H00J), C27(H27), C24(H24)
6.d X=CH2 refined with riding coordinates:
 C21(H21a,H21b), C25(H25a,H25b)
6.e Idealised Me refined as rotating group:
 C00M(H00e,H00h,H00l), C00Q(H00m,H00n,H00o), C00R(H00p,H00q,H00r), C00X(H00w,
 H00x,H00y), C00Y(H00z,H,Ha), C00Z(H00,Hb,Hc), C010(H01a,H01b,H01c), C019(H01d,
 H01e,H01f), C01A(H01g,H01h,H01i), C2(H2a,H2b,H2c), C5AA(H5Aa,H5Ab,H5Ac),
 C6AA(H6Aa,H6Ab,H6Ac), C2AA(H2Ac,H2Ad,H2Ae), C7AA(H7Aa,H7Ab,H7Ac), C8AA(H8Aa,
 H8Ab,H8Ac), C0BA(H0Ba,H0Bb,H0Bc), C1BA(H1Bc,H1Bd,H1Be), C2BA(H2Ba,H2Bb,H2Bc)
;
_shelx_res_checksum              37785
_shelx_hkl_checksum              782
_shelx_fab_checksum              13682
_olex2_submission_special_instructions 'No special instructions were received'