C-Halide bond cleavage by a two-coordinate iron(i) complex.
Werncke, C. G.; Pfeiffer, J.; Müller, I; Vendier, L.; Sabo-Etienne, S; Bontemps, S.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1757–1765; doi:10.1039/c8dt05002c

data_7048543
_publ_section_title
;
 C-Halide bond cleavage by a two-coordinate iron(i) complex.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1757
_journal_page_last               1765
_journal_paper_doi               10.1039/c8dt05002c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C24 H60 Cl2 Fe K N2 O6 Si4'
_chemical_formula_sum            'C24 H60 Cl2 Fe K N2 O6 Si4'
_chemical_formula_weight         750.95
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-07
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2018-11-08 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                111.463(2)
_cell_angle_beta                 97.733(2)
_cell_angle_gamma                99.677(2)
_cell_formula_units_Z            4
_cell_length_a                   11.9279(8)
_cell_length_b                   17.7448(12)
_cell_length_c                   20.9599(15)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.25
_cell_volume                     3975.9(5)
_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)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13943
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.137
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 104905 reflections, Rint = 0.0932
 (41863 with I > 3sig(I), Rint = 0.0667)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         13943
_refine_ls_number_restraints     1950
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0508P)^2^+2.3010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11854
_reflns_number_total             13943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05002c2.cif
_cod_data_source_block           k(18c6)_fecl2_(3b)
_cod_depositor_comments
'Adding full bibliography for 7048542--7048549.cif.'
_cod_database_code               7048543
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.801
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.359(14)
 0.139(4) 0.502(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N3-Si8 \\sim N3-Si9
 with sigma of 0.02
 Si8-C28 \\sim Si9-C24
 with sigma of 0.02
 Si8-C23 \\sim Si9-C27
 with sigma of 0.02
 Si8-C26 \\sim Si9-C29
 with sigma of 0.02
 N3-C28 \\sim N3-C24
 with sigma of 0.04
 N3-C23 \\sim N3-C27
 with sigma of 0.04
 N3-C26 \\sim N3-C29
 with sigma of 0.04
 C28-C23 \\sim C24-C27
 with sigma of 0.04
 C28-C26 \\sim C24-C29
 with sigma of 0.04
 C23-C26 \\sim C27-C29
 with sigma of 0.04
 K2-Cl2 \\sim K1-Cl2
 with sigma of 0.02
 K2-Cl1 \\sim K1-Cl1
 with sigma of 0.02
 K2-O1 \\sim K1-O2
 with sigma of 0.02
 K2-O3 \\sim K1-O4
 with sigma of 0.02
 K2-O11 \\sim K1-O12
 with sigma of 0.02
 K2-O5 \\sim K1-O6
 with sigma of 0.02
 K2-O9 \\sim K1-O10
 with sigma of 0.02
 K2-O7 \\sim K1-O8
 with sigma of 0.02
 O1-C30 \\sim O2-C32
 with sigma of 0.02
 O1-C54 \\sim O2-C58
 with sigma of 0.02
 O3-C31 \\sim O4-C33
 with sigma of 0.02
 O3-C34 \\sim O4-C36
 with sigma of 0.02
 O11-C56 \\sim O12-C57
 with sigma of 0.02
 O11-C49 \\sim O12-C51
 with sigma of 0.02
 O5-C35 \\sim O6-C37
 with sigma of 0.02
 O5-C38 \\sim O6-C40
 with sigma of 0.02
 O9-C43 \\sim O10-C45
 with sigma of 0.02
 O9-C46 \\sim O10-C50
 with sigma of 0.02
 O7-C39 \\sim O8-C41
 with sigma of 0.02
 O7-C42 \\sim O8-C44
 with sigma of 0.02
 C30-C31 \\sim C32-C33
 with sigma of 0.02
 C54-C56 \\sim C58-C57
 with sigma of 0.02
 C34-C35 \\sim C36-C37
 with sigma of 0.02
 C43-C42 \\sim C45-C44
 with sigma of 0.02
 C46-C49 \\sim C50-C51
 with sigma of 0.02
 C39-C38 \\sim C41-C40
 with sigma of 0.02
 K2-C30 \\sim K1-C32
 with sigma of 0.04
 K2-C31 \\sim K1-C33
 with sigma of 0.04
 K2-C54 \\sim K1-C58
 with sigma of 0.04
 K2-C34 \\sim K1-C36
 with sigma of 0.04
 K2-C43 \\sim K1-C45
 with sigma of 0.04
 K2-C56 \\sim K1-C57
 with sigma of 0.04
 K2-C35 \\sim K1-C37
 with sigma of 0.04
 K2-C46 \\sim K1-C50
 with sigma of 0.04
 K2-C39 \\sim K1-C41
 with sigma of 0.04
 K2-C38 \\sim K1-C40
 with sigma of 0.04
 K2-C49 \\sim K1-C51
 with sigma of 0.04
 K2-C42 \\sim K1-C44
 with sigma of 0.04
 Cl2-O1 \\sim Cl2-O2
 with sigma of 0.04
 Cl2-O3 \\sim Cl2-O4
 with sigma of 0.04
 Cl2-O11 \\sim Cl2-O12
 with sigma of 0.04
 Cl2-O5 \\sim Cl2-O6
 with sigma of 0.04
 Cl2-O9 \\sim Cl2-O10
 with sigma of 0.04
 Cl2-O7 \\sim Cl2-O8
 with sigma of 0.04
 Cl1-O1 \\sim Cl1-O2
 with sigma of 0.04
 Cl1-O3 \\sim Cl1-O4
 with sigma of 0.04
 Cl1-O11 \\sim Cl1-O12
 with sigma of 0.04
 Cl1-O5 \\sim Cl1-O6
 with sigma of 0.04
 Cl1-O9 \\sim Cl1-O10
 with sigma of 0.04
 Cl1-O7 \\sim Cl1-O8
 with sigma of 0.04
 O1-O3 \\sim O2-O4
 with sigma of 0.04
 O1-O11 \\sim O2-O12
 with sigma of 0.04
 O1-O5 \\sim O2-O6
 with sigma of 0.04
 O1-O9 \\sim O2-O10
 with sigma of 0.04
 O1-O7 \\sim O2-O8
 with sigma of 0.04
 O1-C31 \\sim O2-C33
 with sigma of 0.04
 O1-C56 \\sim O2-C57
 with sigma of 0.04
 O3-O11 \\sim O4-O12
 with sigma of 0.04
 O3-O5 \\sim O4-O6
 with sigma of 0.04
 O3-O9 \\sim O4-O10
 with sigma of 0.04
 O3-O7 \\sim O4-O8
 with sigma of 0.04
 O3-C30 \\sim O4-C32
 with sigma of 0.04
 O3-C35 \\sim O4-C37
 with sigma of 0.04
 O11-O5 \\sim O12-O6
 with sigma of 0.04
 O11-O9 \\sim O12-O10
 with sigma of 0.04
 O11-O7 \\sim O12-O8
 with sigma of 0.04
 O11-C54 \\sim O12-C58
 with sigma of 0.04
 O11-C46 \\sim O12-C50
 with sigma of 0.04
 O5-O9 \\sim O6-O10
 with sigma of 0.04
 O5-O7 \\sim O6-O8
 with sigma of 0.04
 O5-C34 \\sim O6-C36
 with sigma of 0.04
 O5-C39 \\sim O6-C41
 with sigma of 0.04
 O9-O7 \\sim O10-O8
 with sigma of 0.04
 O9-C49 \\sim O10-C51
 with sigma of 0.04
 O9-C42 \\sim O10-C44
 with sigma of 0.04
 O7-C43 \\sim O8-C45
 with sigma of 0.04
 O7-C38 \\sim O8-C40
 with sigma of 0.04
 C30-C54 \\sim C32-C58
 with sigma of 0.04
 C31-C34 \\sim C33-C36
 with sigma of 0.04
 C43-C46 \\sim C45-C50
 with sigma of 0.04
 C56-C49 \\sim C57-C51
 with sigma of 0.04
 C35-C38 \\sim C37-C40
 with sigma of 0.04
 C39-C42 \\sim C41-C44
 with sigma of 0.04
 K3-Cl4 \\sim K4-Cl4
 with sigma of 0.02
 K3-Cl3 \\sim K4-Cl3
 with sigma of 0.02
 K3-O23 \\sim K4-O24
 with sigma of 0.02
 K3-O21 \\sim K4-O22
 with sigma of 0.02
 K3-O19 \\sim K4-O20
 with sigma of 0.02
 K3-O15 \\sim K4-O16
 with sigma of 0.02
 K3-O17 \\sim K4-O18
 with sigma of 0.02
 K3-O25 \\sim K4-O26
 with sigma of 0.02
 O23-C73 \\sim O24-C75
 with sigma of 0.02
 O23-C78 \\sim O24-C76
 with sigma of 0.02
 O21-C72 \\sim O22-C74
 with sigma of 0.02
 O21-C68 \\sim O22-C70
 with sigma of 0.02
 O19-C67 \\sim O20-C69
 with sigma of 0.02
 O19-C64 \\sim O20-C66
 with sigma of 0.02
 O15-C81 \\sim O16-C83
 with sigma of 0.02
 O15-C59 \\sim O16-C61
 with sigma of 0.02
 O17-C60 \\sim O18-C62
 with sigma of 0.02
 O17-C63 \\sim O18-C65
 with sigma of 0.02
 O25-C80 \\sim O26-C82
 with sigma of 0.02
 O25-C79 \\sim O26-C77
 with sigma of 0.02
 C72-C73 \\sim C74-C75
 with sigma of 0.02
 C68-C67 \\sim C70-C69
 with sigma of 0.02
 C80-C81 \\sim C82-C83
 with sigma of 0.02
 C59-C60 \\sim C61-C62
 with sigma of 0.02
 C64-C63 \\sim C66-C65
 with sigma of 0.02
 C79-C78 \\sim C77-C76
 with sigma of 0.02
 K3-C72 \\sim K4-C74
 with sigma of 0.04
 K3-C68 \\sim K4-C70
 with sigma of 0.04
 K3-C80 \\sim K4-C82
 with sigma of 0.04
 K3-C73 \\sim K4-C75
 with sigma of 0.04
 K3-C81 \\sim K4-C83
 with sigma of 0.04
 K3-C67 \\sim K4-C69
 with sigma of 0.04
 K3-C59 \\sim K4-C61
 with sigma of 0.04
 K3-C60 \\sim K4-C62
 with sigma of 0.04
 K3-C64 \\sim K4-C66
 with sigma of 0.04
 K3-C63 \\sim K4-C65
 with sigma of 0.04
 K3-C79 \\sim K4-C77
 with sigma of 0.04
 K3-C78 \\sim K4-C76
 with sigma of 0.04
 Cl4-O23 \\sim Cl4-O24
 with sigma of 0.04
 Cl4-O21 \\sim Cl4-O22
 with sigma of 0.04
 Cl4-O19 \\sim Cl4-O20
 with sigma of 0.04
 Cl4-O15 \\sim Cl4-O16
 with sigma of 0.04
 Cl4-O17 \\sim Cl4-O18
 with sigma of 0.04
 Cl4-O25 \\sim Cl4-O26
 with sigma of 0.04
 Cl3-O23 \\sim Cl3-O24
 with sigma of 0.04
 Cl3-O21 \\sim Cl3-O22
 with sigma of 0.04
 Cl3-O19 \\sim Cl3-O20
 with sigma of 0.04
 Cl3-O15 \\sim Cl3-O16
 with sigma of 0.04
 Cl3-O17 \\sim Cl3-O18
 with sigma of 0.04
 Cl3-O25 \\sim Cl3-O26
 with sigma of 0.04
 O23-O21 \\sim O24-O22
 with sigma of 0.04
 O23-O19 \\sim O24-O20
 with sigma of 0.04
 O23-O15 \\sim O24-O16
 with sigma of 0.04
 O23-O17 \\sim O24-O18
 with sigma of 0.04
 O23-O25 \\sim O24-O26
 with sigma of 0.04
 O23-C72 \\sim O24-C74
 with sigma of 0.04
 O23-C79 \\sim O24-C77
 with sigma of 0.04
 O21-O19 \\sim O22-O20
 with sigma of 0.04
 O21-O15 \\sim O22-O16
 with sigma of 0.04
 O21-O17 \\sim O22-O18
 with sigma of 0.04
 O21-O25 \\sim O22-O26
 with sigma of 0.04
 O21-C73 \\sim O22-C75
 with sigma of 0.04
 O21-C67 \\sim O22-C69
 with sigma of 0.04
 O19-O15 \\sim O20-O16
 with sigma of 0.04
 O19-O17 \\sim O20-O18
 with sigma of 0.04
 O19-O25 \\sim O20-O26
 with sigma of 0.04
 O19-C68 \\sim O20-C70
 with sigma of 0.04
 O19-C63 \\sim O20-C65
 with sigma of 0.04
 O15-O17 \\sim O16-O18
 with sigma of 0.04
 O15-O25 \\sim O16-O26
 with sigma of 0.04
 O15-C80 \\sim O16-C82
 with sigma of 0.04
 O15-C60 \\sim O16-C62
 with sigma of 0.04
 O17-O25 \\sim O18-O26
 with sigma of 0.04
 O17-C59 \\sim O18-C61
 with sigma of 0.04
 O17-C64 \\sim O18-C66
 with sigma of 0.04
 O25-C81 \\sim O26-C83
 with sigma of 0.04
 O25-C78 \\sim O26-C76
 with sigma of 0.04
 C72-C68 \\sim C74-C70
 with sigma of 0.04
 C80-C79 \\sim C82-C77
 with sigma of 0.04
 C73-C78 \\sim C75-C76
 with sigma of 0.04
 C81-C59 \\sim C83-C61
 with sigma of 0.04
 C67-C64 \\sim C69-C66
 with sigma of 0.04
 C60-C63 \\sim C62-C65
 with sigma of 0.04
 Si7-C22 \\sim Si7-C21
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Si8 \\sim C23 \\sim H23A \\sim H23B \\sim H23C \\sim C26 \\sim H26A \\sim H26B
\\sim H26C \\sim C28 \\sim H28A \\sim H28B \\sim H28C: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Si9 \\sim C24 \\sim C27 \\sim C29: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
K3 \\sim O15 \\sim O17 \\sim O19 \\sim O21 \\sim O23 \\sim O25 \\sim C59 \\sim
H59A \\sim H59B \\sim C60 \\sim H60A \\sim H60B \\sim C63 \\sim H63A \\sim H63B
\\sim C64 \\sim H64A \\sim H64B \\sim C67 \\sim H67A \\sim H67B \\sim C68 \\sim
H68A \\sim H68B \\sim C72 \\sim H72A \\sim H72B \\sim C73 \\sim H73A \\sim H73B
\\sim C78 \\sim H78A \\sim H78B \\sim C79 \\sim H79A \\sim H79B \\sim C80 \\sim
H80A \\sim H80B \\sim C81 \\sim H81A \\sim H81B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
K4 \\sim O16 \\sim O18 \\sim O20 \\sim O22 \\sim O24 \\sim O26 \\sim C61 \\sim
H61A \\sim H61B \\sim C62 \\sim H62A \\sim H62B \\sim C65 \\sim H65A \\sim H65B
\\sim C66 \\sim H66A \\sim H66B \\sim C69 \\sim H69A \\sim H69B \\sim C70 \\sim
H70A \\sim H70B \\sim C74 \\sim H74A \\sim H74B \\sim C75 \\sim H75A \\sim H75B
\\sim C76 \\sim H76A \\sim H76B \\sim C77 \\sim H77A \\sim H77B \\sim C82 \\sim
H82A \\sim H82B \\sim C83 \\sim H83A \\sim H83B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(Si8) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26)
\\sim Ueq, : with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C24) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(Si9)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(K2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O11) \\sim
Ueq, Uanis(O5) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C42) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(K1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O12) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C44) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(K3) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O15)
\\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(O19) \\sim Ueq,
Uanis(O17) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C63) \\sim Ueq, : with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(O24) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C76) \\sim Ueq, Uanis(K4) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O16)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C69) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C65) \\sim Ueq, : with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(O1) = Uanis(O11)
Uanis(C54) = Uanis(C56)
Uanis(C43) = Uanis(C42)
Uanis(O10) = Uanis(O8) = Uanis(O12) = Uanis(O2)
Uanis(C44) = Uanis(C45) = Uanis(C33) = Uanis(C32)
Uanis(C30) = Uanis(C31) = Uanis(C34) = Uanis(C35)
Uanis(C81) = Uanis(C80)
5. Rigid body (RIGU) restrains
 Si8, C23, H23A, H23B, H23C, C26, H26A, H26B, H26C, C28, H28A, H28B, H28C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si9, C24, C27, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K2, O1, O3, O5, O7, O9, O11, C30, C31, C34, C35, C38, C39, C42, C43, C46, C49,
  C54, C56
 with sigma for 1-2 distances of 0.00004 and sigma for 1-3 distances of 0.00004
 K1, O2, O4, O6, O8, O10, O12, C32, C33, C36, C37, C40, C41, C44, C45, C50,
 C51, C57, C58
 with sigma for 1-2 distances of 0.00004 and sigma for 1-3 distances of 0.00004
 K3, O15, O17, O19, O21, O23, O25, C59, H59A, H59B, C60, H60A, H60B, C63, H63A,
  H63B, C64, H64A, H64B, C67, H67A, H67B, C68, H68A, H68B, C72, H72A, H72B, C73,
  H73A, H73B, C78, H78A, H78B, C79, H79A, H79B, C80, H80A, H80B, C81, H81A, H81B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K4, O16, O18, O20, O22, O24, O26, C61, H61A, H61B, C62, H62A, H62B, C65, H65A,
  H65B, C66, H66A, H66B, C69, H69A, H69B, C70, H70A, H70B, C74, H74A, H74B, C75,
  H75A, H75B, C76, H76A, H76B, C77, H77A, H77B, C82, H82A, H82B, C83, H83A, H83B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: K2(0.5) O1(0.5) O3(0.5) O5(0.5) O7(0.5) O9(0.5) O11(0.5) C30(0.5)
 H30A(0.5) H30B(0.5) C31(0.5) H31A(0.5) H31B(0.5) C34(0.5) H34B(0.5) H34A(0.5)
 C35(0.5) H35A(0.5) H35B(0.5) C38(0.5) H38A(0.5) H38B(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) C42(0.5) H42A(0.5) H42B(0.5) C43(0.5) H43B(0.5) H43A(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) C49(0.5) H49A(0.5) H49B(0.5) C54(0.5) H54A(0.5) H54B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) K1(0.5) O2(0.5) O4(0.5) O6(0.5) O8(0.5) O10(0.5)
 O12(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5)
 H45B(0.5) C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C57(0.5)
 H57A(0.5) H57B(0.5) C58(0.5) H58A(0.5) H58B(0.5) K3(0.5) Si8(0.5) O15(0.5)
 O17(0.5) O19(0.5) O21(0.5) O23(0.5) O25(0.5) C22(0.5) H22A(0.5) H22B(0.5)
 H22C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C26(0.5) H26A(0.5) H26B(0.5)
 H26C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C59(0.5) H59A(0.5) H59B(0.5)
 C60(0.5) H60A(0.5) H60B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5)
 H64B(0.5) C67(0.5) H67A(0.5) H67B(0.5) C68(0.5) H68A(0.5) H68B(0.5) C72(0.5)
 H72A(0.5) H72B(0.5) C73(0.5) H73A(0.5) H73B(0.5) C78(0.5) H78A(0.5) H78B(0.5)
 C79(0.5) H79A(0.5) H79B(0.5) C80(0.5) H80A(0.5) H80B(0.5) C81(0.5) H81A(0.5)
 H81B(0.5) K4(0.5) Si9(0.5) O16(0.5) O18(0.5) O20(0.5) O22(0.5) O24(0.5)
 O26(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C65(0.5)
 H65A(0.5) H65B(0.5) C66(0.5) H66A(0.5) H66B(0.5) C69(0.5) H69A(0.5) H69B(0.5)
 C70(0.5) H70A(0.5) H70B(0.5) C74(0.5) H74A(0.5) H74B(0.5) C75(0.5) H75A(0.5)
 H75B(0.5) C76(0.5) H76A(0.5) H76B(0.5) C77(0.5) H77A(0.5) H77B(0.5) C82(0.5)
 H82A(0.5) H82B(0.5) C83(0.5) H83A(0.5) H83B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C34(H34B,H34A), C35(H35A,H35B), C38(H38A,
 H38B), C39(H39A,H39B), C42(H42A,H42B), C43(H43B,H43A), C46(H46A,H46B),
 C49(H49A,H49B), C54(H54A,H54B), C56(H56A,H56B), C32(H32A,H32B), C33(H33A,H33B),
  C36(H36A,H36B), C37(H37A,H37B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,
 H44B), C45(H45A,H45B), C50(H50A,H50B), C51(H51A,H51B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C63(H63A,H63B), C64(H64A,H64B),
  C67(H67A,H67B), C68(H68A,H68B), C72(H72A,H72B), C73(H73A,H73B), C78(H78A,
 H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C61(H61A,H61B),
 C62(H62A,H62B), C65(H65A,H65B), C66(H66A,H66B), C69(H69A,H69B), C70(H70A,H70B),
  C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C82(H82A,
 H82B), C83(H83A,H83B)
7.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3C,H3A,H3B), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6B,H6A,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12B,H12C,H12A), C13(H13A,H13B,
 H13C), C14(H14B,H14C,H14A), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C)
;
_shelx_res_checksum              2534
_olex2_submission_special_instructions 'No special instructions were received'