# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_rh277p
_database_code_depnum_ccdc_archive 'CCDC 1919308'
loop_
_audit_author_name
_audit_author_address
'Vincent T. Annibale'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-09-10 downloaded from the CCDC.
;
_audit_creation_date             2018-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
1,3-Dimethyl-1,3-diphenyldisila-2oxa[3]nickelocenophane
_chemical_formula_moiety         'C24 H24 Ni O Si2, C2.5'
_chemical_formula_sum            'C26.50 H24 Ni O Si2'
_chemical_formula_weight         473.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9885(4)
_cell_length_b                   22.3509(9)
_cell_length_c                   10.9290(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.756(2)
_cell_angle_gamma                90
_cell_volume                     2427.62(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0617 before and 0.0393 after correction. The Ratio of minimum to maximum transmission is 0.8255. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4663
_reflns_number_total             5546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.046
_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/[σ²(Fo²)+(0.0470P)²+1.0060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C26A)=1-FVAR(1)
 Sof(C26)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.71900(2) 0.62516(2) 0.17480(2) 0.01413(8) Uani 1 1 d . . . . .
Si1 Si 0.46558(5) 0.66102(2) 0.36112(4) 0.01321(11) Uani 1 1 d . . . . .
Si2 Si 0.65583(5) 0.76588(2) 0.29693(4) 0.01364(11) Uani 1 1 d . . . . .
O1 O 0.52905(13) 0.72714(6) 0.33851(12) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.54447(18) 0.60202(8) 0.27202(16) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.65610(19) 0.56486(8) 0.31423(16) 0.0162(4) Uani 1 1 d . . . . .
H2 H 0.6978 0.5636 0.3962 0.019 Uiso 1 1 calc R . . . .
C3 C 0.6952(2) 0.53017(9) 0.21501(18) 0.0202(4) Uani 1 1 d . . . . .
H3 H 0.7668 0.5021 0.2188 0.024 Uiso 1 1 calc R . . . .
C4 C 0.6074(2) 0.54524(9) 0.10892(17) 0.0217(4) Uani 1 1 d . . . . .
H4 H 0.6102 0.5290 0.0289 0.026 Uiso 1 1 calc R . . . .
C5 C 0.51543(19) 0.58858(9) 0.14307(17) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.4454 0.6061 0.0896 0.023 Uiso 1 1 calc R . . . .
C6 C 0.28209(19) 0.66556(10) 0.31327(18) 0.0227(4) Uani 1 1 d . . . . .
H6A H 0.2419 0.6965 0.3615 0.034 Uiso 1 1 calc GR . . . .
H6B H 0.2401 0.6269 0.3273 0.034 Uiso 1 1 calc GR . . . .
H6C H 0.2675 0.6757 0.2257 0.034 Uiso 1 1 calc GR . . . .
C7 C 0.50344(17) 0.64372(8) 0.52834(16) 0.0134(3) Uani 1 1 d . . . . .
C8 C 0.49969(18) 0.58523(9) 0.57396(17) 0.0165(4) Uani 1 1 d . . . . .
H8 H 0.4757 0.5533 0.5186 0.020 Uiso 1 1 calc R . . . .
C9 C 0.53019(19) 0.57278(9) 0.69834(17) 0.0195(4) Uani 1 1 d . . . . .
H9 H 0.5276 0.5327 0.7272 0.023 Uiso 1 1 calc R . . . .
C10 C 0.5645(2) 0.61930(10) 0.78035(17) 0.0227(4) Uani 1 1 d . . . . .
H10 H 0.5865 0.6111 0.8653 0.027 Uiso 1 1 calc R . . . .
C11 C 0.5665(2) 0.67770(9) 0.73747(17) 0.0212(4) Uani 1 1 d . . . . .
H11 H 0.5884 0.7095 0.7935 0.025 Uiso 1 1 calc R . . . .
C12 C 0.53645(18) 0.68994(9) 0.61298(16) 0.0165(4) Uani 1 1 d . . . . .
H12 H 0.5383 0.7301 0.5848 0.020 Uiso 1 1 calc R . . . .
C13 C 0.7569(2) 0.79618(10) 0.43511(18) 0.0244(4) Uani 1 1 d . . . . .
H13A H 0.6983 0.8189 0.4849 0.037 Uiso 1 1 calc GR . . . .
H13B H 0.8273 0.8226 0.4094 0.037 Uiso 1 1 calc GR . . . .
H13C H 0.7986 0.7631 0.4839 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.58136(18) 0.82720(8) 0.19614(16) 0.0143(3) Uani 1 1 d . . . . .
C15 C 0.44269(19) 0.83258(9) 0.16680(18) 0.0202(4) Uani 1 1 d . . . . .
H15 H 0.3840 0.8055 0.2018 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3887(2) 0.87704(10) 0.0871(2) 0.0289(5) Uani 1 1 d . . . . .
H16 H 0.2940 0.8799 0.0678 0.035 Uiso 1 1 calc R . . . .
C17 C 0.4735(2) 0.91731(9) 0.0357(2) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.4370 0.9474 -0.0194 0.031 Uiso 1 1 calc R . . . .
C18 C 0.6114(2) 0.91335(9) 0.06534(18) 0.0212(4) Uani 1 1 d . . . . .
H18 H 0.6695 0.9411 0.0315 0.025 Uiso 1 1 calc R . . . .
C19 C 0.66494(19) 0.86874(9) 0.14463(18) 0.0186(4) Uani 1 1 d . . . . .
H19 H 0.7596 0.8664 0.1642 0.022 Uiso 1 1 calc R . . . .
C20 C 0.76362(18) 0.71940(8) 0.20545(16) 0.0149(4) Uani 1 1 d . . . . .
C21 C 0.87946(18) 0.68480(8) 0.24848(18) 0.0185(4) Uani 1 1 d . . . . .
H21 H 0.9195 0.6832 0.3310 0.022 Uiso 1 1 calc R . . . .
C22 C 0.9248(2) 0.65321(9) 0.1474(2) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.9999 0.6269 0.1508 0.027 Uiso 1 1 calc R . . . .
C23 C 0.8387(2) 0.66773(9) 0.04089(19) 0.0230(4) Uani 1 1 d . . . . .
H23 H 0.8455 0.6529 -0.0397 0.028 Uiso 1 1 calc R . . . .
C24 C 0.74060(19) 0.70830(9) 0.07573(17) 0.0183(4) Uani 1 1 d . . . . .
H24 H 0.6705 0.7255 0.0217 0.022 Uiso 1 1 calc R . . . .
C25 C 0.8432(5) 0.49582(16) 0.8011(4) 0.0825(13) Uani 1 1 d . . . . .
C26 C 0.8816(5) 0.4869(3) 0.9301(5) 0.0480(18) Uani 0.515(8) 1 d . . . A 1
C27 C 1.0000 0.5000 1.0000 0.0584(12) Uani 1 2 d S T P . .
C26A C 0.9621(5) 0.5099(2) 0.8680(5) 0.0346(15) Uani 0.485(8) 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 2.1926(18) . ?
Ni1 C2 2.1738(18) . ?
Ni1 C3 2.1859(19) . ?
Ni1 C4 2.1888(19) . ?
Ni1 C5 2.1868(19) . ?
Ni1 C20 2.1719(18) . ?
Ni1 C21 2.1759(19) . ?
Ni1 C22 2.199(2) . ?
Ni1 C23 2.1973(19) . ?
Ni1 C24 2.1723(19) . ?
Si1 O1 1.6365(14) . ?
Si1 C1 1.8606(19) . ?
Si1 C6 1.8576(19) . ?
Si1 C7 1.8692(18) . ?
Si2 O1 1.6357(14) . ?
Si2 C13 1.858(2) . ?
Si2 C14 1.8656(19) . ?
Si2 C20 1.8586(19) . ?
C1 C2 1.429(3) . ?
C1 C5 1.442(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.419(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(3) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.401(3) . ?
C7 C12 1.404(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.395(3) . ?
C14 C19 1.404(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.431(3) . ?
C20 C24 1.435(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.423(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.414(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.415(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.438(7) . ?
C25 C26A 1.367(7) . ?
C26 C27 1.374(6) . ?
C27 C26 1.374(6) 3_767 ?
C27 C26A 1.471(5) 3_767 ?
C27 C26A 1.471(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C22 158.94(7) . . ?
C1 Ni1 C23 159.59(8) . . ?
C2 Ni1 C1 38.21(7) . . ?
C2 Ni1 C3 38.00(7) . . ?
C2 Ni1 C4 63.33(7) . . ?
C2 Ni1 C5 63.25(7) . . ?
C2 Ni1 C21 111.98(7) . . ?
C2 Ni1 C22 127.76(8) . . ?
C2 Ni1 C23 161.85(8) . . ?
C3 Ni1 C1 64.25(7) . . ?
C3 Ni1 C4 37.94(7) . . ?
C3 Ni1 C5 63.29(8) . . ?
C3 Ni1 C22 115.24(8) . . ?
C3 Ni1 C23 129.19(7) . . ?
C4 Ni1 C1 64.12(7) . . ?
C4 Ni1 C22 129.80(8) . . ?
C4 Ni1 C23 115.30(7) . . ?
C5 Ni1 C1 38.44(6) . . ?
C5 Ni1 C4 37.62(8) . . ?
C5 Ni1 C22 162.25(7) . . ?
C5 Ni1 C23 128.00(7) . . ?
C20 Ni1 C1 108.35(7) . . ?
C20 Ni1 C2 124.22(7) . . ?
C20 Ni1 C3 159.34(7) . . ?
C20 Ni1 C4 158.75(8) . . ?
C20 Ni1 C5 124.07(7) . . ?
C20 Ni1 C21 38.44(7) . . ?
C20 Ni1 C22 64.17(7) . . ?
C20 Ni1 C23 64.27(7) . . ?
C20 Ni1 C24 38.57(7) . . ?
C21 Ni1 C1 123.86(7) . . ?
C21 Ni1 C3 127.70(8) . . ?
C21 Ni1 C4 162.46(8) . . ?
C21 Ni1 C5 157.88(7) . . ?
C21 Ni1 C22 37.97(7) . . ?
C21 Ni1 C23 63.35(8) . . ?
C23 Ni1 C22 37.53(8) . . ?
C24 Ni1 C1 124.53(7) . . ?
C24 Ni1 C2 158.42(7) . . ?
C24 Ni1 C3 161.68(7) . . ?
C24 Ni1 C4 127.37(7) . . ?
C24 Ni1 C5 112.21(7) . . ?
C24 Ni1 C21 63.52(7) . . ?
C24 Ni1 C22 63.08(7) . . ?
C24 Ni1 C23 37.79(7) . . ?
O1 Si1 C1 111.72(7) . . ?
O1 Si1 C6 107.12(9) . . ?
O1 Si1 C7 106.92(8) . . ?
C1 Si1 C7 108.08(8) . . ?
C6 Si1 C1 110.43(9) . . ?
C6 Si1 C7 112.57(8) . . ?
O1 Si2 C13 109.88(9) . . ?
O1 Si2 C14 106.20(8) . . ?
O1 Si2 C20 111.09(8) . . ?
C13 Si2 C14 111.36(9) . . ?
C13 Si2 C20 110.12(9) . . ?
C20 Si2 C14 108.13(8) . . ?
Si2 O1 Si1 147.41(9) . . ?
Si1 C1 Ni1 119.04(9) . . ?
C2 C1 Ni1 70.18(10) . . ?
C2 C1 Si1 126.91(13) . . ?
C2 C1 C5 105.57(16) . . ?
C5 C1 Ni1 70.56(10) . . ?
C5 C1 Si1 127.23(14) . . ?
Ni1 C2 H2 123.3 . . ?
C1 C2 Ni1 71.61(10) . . ?
C1 C2 H2 125.2 . . ?
C3 C2 Ni1 71.47(11) . . ?
C3 C2 C1 109.65(16) . . ?
C3 C2 H2 125.2 . . ?
Ni1 C3 H3 123.7 . . ?
C2 C3 Ni1 70.54(11) . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.42(17) . . ?
C4 C3 Ni1 71.14(11) . . ?
C4 C3 H3 126.3 . . ?
Ni1 C4 H4 123.7 . . ?
C3 C4 Ni1 70.92(11) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Ni1 71.11(11) . . ?
C5 C4 C3 108.15(16) . . ?
C5 C4 H4 125.9 . . ?
Ni1 C5 H5 123.9 . . ?
C1 C5 Ni1 70.99(10) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 Ni1 71.26(11) . . ?
C4 C5 C1 109.22(17) . . ?
C4 C5 H5 125.4 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si1 122.07(14) . . ?
C8 C7 C12 117.72(16) . . ?
C12 C7 Si1 120.21(14) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.55(18) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.69(18) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.71(18) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.43(18) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.88(18) . . ?
C11 C12 H12 119.6 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Si2 121.79(14) . . ?
C15 C14 C19 117.87(17) . . ?
C19 C14 Si2 120.31(14) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.19(18) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.02(19) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.66(19) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.16(18) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.09(18) . . ?
C18 C19 H19 119.5 . . ?
Si2 C20 Ni1 120.27(9) . . ?
C21 C20 Ni1 70.93(11) . . ?
C21 C20 Si2 128.18(14) . . ?
C21 C20 C24 105.99(16) . . ?
C24 C20 Ni1 70.73(11) . . ?
C24 C20 Si2 125.73(14) . . ?
Ni1 C21 H21 123.5 . . ?
C20 C21 Ni1 70.63(10) . . ?
C20 C21 H21 125.6 . . ?
C22 C21 Ni1 71.88(11) . . ?
C22 C21 C20 108.84(17) . . ?
C22 C21 H21 125.6 . . ?
Ni1 C22 H22 124.3 . . ?
C21 C22 Ni1 70.15(11) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 Ni1 71.19(11) . . ?
C23 C22 C21 108.08(17) . . ?
C23 C22 H22 126.0 . . ?
Ni1 C23 H23 124.1 . . ?
C22 C23 Ni1 71.29(11) . . ?
C22 C23 H23 126.1 . . ?
C22 C23 C24 107.83(18) . . ?
C24 C23 Ni1 70.15(11) . . ?
C24 C23 H23 126.1 . . ?
Ni1 C24 H24 123.5 . . ?
C20 C24 Ni1 70.70(10) . . ?
C20 C24 H24 125.4 . . ?
C23 C24 Ni1 72.06(11) . . ?
C23 C24 C20 109.26(17) . . ?
C23 C24 H24 125.4 . . ?
C27 C26 C25 130.2(5) . . ?
C26 C27 C26 180.0 . 3_767 ?
C26A C27 C26A 180.0 . 3_767 ?
C25 C26A C27 128.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rh373
_database_code_depnum_ccdc_archive 'CCDC 1919310'
loop_
_audit_author_name
_audit_author_address
'Vincent T. Annibale'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-09-10 downloaded from the CCDC.
;
_audit_creation_date             2017-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        1-Methyltricarba[3]nickelocenophane
_chemical_formula_moiety         'C14 H16 Ni'
_chemical_formula_sum            'C14 H16 Ni'
_chemical_formula_weight         242.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9016(6)
_cell_length_b                   9.6856(7)
_cell_length_c                   14.8574(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.465(5)
_cell_angle_gamma                90
_cell_volume                     1114.38(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3117
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0639 before and 0.0513 after correction. The Ratio of minimum to maximum transmission is 0.8466. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.101
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13870
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.026
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2092
_reflns_number_total             2697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     808
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.1148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0575
_refine_special_details          
;
 Structure shows disorder and has been modelled in two positions with a refined
 occupancy ratio of 0.624:0.376(4). Equivalent atom distances (e.g. C1-C2 and
 C1A-C2A, C10-C12 and C10A-C12A and Ni1-C5 and Ni1-C5A) have been restrained to
 be the same. Atoms in close proximity have been restrained to have the same ADP.
;
_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
 C8-C9 \\sim C8A-C9A
 with sigma of 0.01
 C8-C10 \\sim C8A-C10A
 with sigma of 0.01
 C10-C11 \\sim C10A-C11A \\sim C11-C12 \\sim C11A-C12A \\sim C13-C14 \\sim
C13A-C14 \\sim C14-C10 ~
 C14A-C10A
 with sigma of 0.01
 C10-C12 \\sim C10A-C12A \\sim C11-C13 \\sim C11A-C13A \\sim C12-C14 \\sim
C12A-C14A \\sim C13-C10 ~
 C13A-C10A \\sim C14-C11 \\sim C14A-C11A
 with sigma of 0.01
 C5-C6 \\sim C5A-C6A
 with sigma of 0.01
 C1-C5 \\sim C1A-C5A \\sim C1-C2 \\sim C1A-C2A \\sim C2-C3 \\sim C2A-C3A \\sim
C3-C4 \\sim C3A-C4A \\sim C4-C5
 \\sim C4A-C5A
 with sigma of 0.01
 C1-C3 \\sim C1A-C3A \\sim C2-C4 \\sim C2A-C4A \\sim C3-C5 \\sim C3A-C5A \\sim
C4-C1 \\sim C4A-C1A \\sim C5-C2
 \\sim C5A-C2A
 with sigma of 0.01
 Ni1-C1 \\sim Ni1A-C1A \\sim Ni1-C2 \\sim Ni1A-C2A \\sim Ni1-C3 \\sim Ni1A-C3A
\\sim Ni1-C4 \\sim Ni1A-C4A
 \\sim Ni1-C5 \\sim Ni1A-C5A \\sim Ni1-C10 \\sim Ni1A-C10A \\sim Ni1-C11 \\sim
Ni1A-C11A \\sim Ni1-C12 ~
 Ni1A-C12A \\sim Ni1-C13 \\sim Ni1A-C13A \\sim Ni1-C14 \\sim Ni1A-C14A
 with sigma of 0.01
 C6-C7 \\sim C6A-C7A
 with sigma of 0.01
 C7-C8 \\sim C7A-C8A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
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 Ni1 \\sim C1A \\sim C2A
\\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim
C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim Ni1A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=
 Sof(H8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(C11A)=Sof(H11A)=
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(Ni1A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(Ni1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C8A(H8A)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C6A(H6AA,H6AB), C7A(H7AA,H7AB)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C11A(H11A), C12A(H12A), C13A(H13A),
 C14A(H14A)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0169(6) 0.6140(5) 0.3098(3) 0.0226(10) Uani 0.624(4) 1 d D U P A 1
H1 H -0.0709 0.5500 0.2845 0.027 Uiso 0.624(4) 1 calc R . P A 1
C2 C 0.0800(8) 0.6373(7) 0.4043(3) 0.0261(12) Uani 0.624(4) 1 d D U P A 1
H2 H 0.0426 0.5914 0.4534 0.031 Uiso 0.624(4) 1 calc R . P A 1
C3 C 0.2087(9) 0.7408(6) 0.4131(3) 0.0242(13) Uani 0.624(4) 1 d D U P A 1
H3 H 0.2731 0.7767 0.4690 0.029 Uiso 0.624(4) 1 calc R . P A 1
C4 C 0.2240(8) 0.7815(5) 0.3232(4) 0.0210(11) Uani 0.624(4) 1 d D U P A 1
H4 H 0.2999 0.8502 0.3085 0.025 Uiso 0.624(4) 1 calc R . P A 1
C5 C 0.1064(6) 0.7019(5) 0.2591(2) 0.0210(10) Uani 0.624(4) 1 d D U P A 1
C6 C 0.0926(5) 0.7020(4) 0.1559(2) 0.0261(8) Uani 0.624(4) 1 d D U P A 1
H6A H 0.1780 0.7684 0.1408 0.031 Uiso 0.624(4) 1 calc R . P A 1
H6B H -0.0236 0.7361 0.1270 0.031 Uiso 0.624(4) 1 calc R . P A 1
C7 C 0.1212(5) 0.5630(5) 0.1129(4) 0.0237(10) Uani 0.624(4) 1 d D U P A 1
H7A H 0.0782 0.5701 0.0457 0.028 Uiso 0.624(4) 1 calc R . P A 1
H7B H 0.0495 0.4932 0.1364 0.028 Uiso 0.624(4) 1 calc R . P A 1
C8 C 0.3078(4) 0.5096(4) 0.1295(2) 0.0231(7) Uani 0.624(4) 1 d D U P A 1
H8 H 0.3812 0.5856 0.1124 0.028 Uiso 0.624(4) 1 calc R . P A 1
C9 C 0.3164(15) 0.3883(13) 0.0635(7) 0.033(2) Uani 0.624(4) 1 d D U P A 1
H9A H 0.2360 0.3158 0.0739 0.049 Uiso 0.624(4) 1 calc GR . P A 1
H9B H 0.4341 0.3512 0.0746 0.049 Uiso 0.624(4) 1 calc GR . P A 1
H9C H 0.2846 0.4208 -0.0001 0.049 Uiso 0.624(4) 1 calc GR . P A 1
C10 C 0.3811(7) 0.4709(5) 0.2277(3) 0.0186(10) Uani 0.624(4) 1 d D U P A 1
C11 C 0.3206(7) 0.3676(5) 0.2797(3) 0.0204(10) Uani 0.624(4) 1 d D U P A 1
H11 H 0.2278 0.3062 0.2577 0.025 Uiso 0.624(4) 1 calc R . P A 1
C12 C 0.4196(8) 0.3695(5) 0.3697(3) 0.0246(12) Uani 0.624(4) 1 d D U P A 1
H12 H 0.4048 0.3117 0.4193 0.030 Uiso 0.624(4) 1 calc R . P A 1
C13 C 0.5470(7) 0.4756(7) 0.3721(3) 0.0271(14) Uani 0.624(4) 1 d D U P A 1
H13 H 0.6336 0.5000 0.4236 0.032 Uiso 0.624(4) 1 calc R . P A 1
C14 C 0.5215(7) 0.5367(6) 0.2855(3) 0.0211(11) Uani 0.624(4) 1 d D U P A 1
H14 H 0.5878 0.6103 0.2681 0.025 Uiso 0.624(4) 1 calc R . P A 1
Ni1 Ni 0.2894(6) 0.5658(5) 0.3392(3) 0.0184(5) Uani 0.624(4) 1 d D U P A 1
C1A C 0.0153(9) 0.5946(9) 0.3397(5) 0.0187(14) Uani 0.376(4) 1 d D U P A 2
H1A H -0.0679 0.5226 0.3325 0.022 Uiso 0.376(4) 1 calc R . P A 2
C2A C 0.1054(12) 0.6478(11) 0.4239(4) 0.0215(17) Uani 0.376(4) 1 d D U P A 2
H2A H 0.0942 0.6173 0.4833 0.026 Uiso 0.376(4) 1 calc R . P A 2
C3A C 0.2156(14) 0.7545(10) 0.4048(6) 0.025(2) Uani 0.376(4) 1 d D U P A 2
H3A H 0.2912 0.8083 0.4490 0.029 Uiso 0.376(4) 1 calc R . P A 2
C4A C 0.1928(12) 0.7667(8) 0.3081(6) 0.0209(17) Uani 0.376(4) 1 d D U P A 2
H4A H 0.2498 0.8308 0.2759 0.025 Uiso 0.376(4) 1 calc R . P A 2
C5A C 0.0699(9) 0.6666(8) 0.2678(4) 0.0190(15) Uani 0.376(4) 1 d D U P A 2
C6A C 0.0200(7) 0.6379(6) 0.1663(3) 0.0242(12) Uani 0.376(4) 1 d D U P A 2
H6AA H -0.0339 0.7221 0.1353 0.029 Uiso 0.376(4) 1 calc R . P A 2
H6AB H -0.0686 0.5642 0.1566 0.029 Uiso 0.376(4) 1 calc R . P A 2
C7A C 0.1671(9) 0.5943(7) 0.1201(7) 0.0256(17) Uani 0.376(4) 1 d D U P A 2
H7AA H 0.2609 0.6633 0.1355 0.031 Uiso 0.376(4) 1 calc R . P A 2
H7AB H 0.1249 0.5976 0.0528 0.031 Uiso 0.376(4) 1 calc R . P A 2
C8A C 0.2443(7) 0.4512(6) 0.1450(3) 0.0232(12) Uani 0.376(4) 1 d D U P A 2
H8A H 0.1461 0.3855 0.1432 0.028 Uiso 0.376(4) 1 calc R . P A 2
C9A C 0.348(3) 0.402(2) 0.0740(12) 0.034(3) Uani 0.376(4) 1 d D U P A 2
H9AA H 0.3945 0.3092 0.0908 0.051 Uiso 0.376(4) 1 calc GR . P A 2
H9AB H 0.4438 0.4656 0.0728 0.051 Uiso 0.376(4) 1 calc GR . P A 2
H9AC H 0.2728 0.3983 0.0131 0.051 Uiso 0.376(4) 1 calc GR . P A 2
C10A C 0.3601(11) 0.4404(9) 0.2403(4) 0.0178(16) Uani 0.376(4) 1 d D U P A 2
C11A C 0.3315(11) 0.3512(7) 0.3108(5) 0.0144(14) Uani 0.376(4) 1 d D U P A 2
H11A H 0.2460 0.2810 0.3049 0.017 Uiso 0.376(4) 1 calc R . P A 2
C12A C 0.4512(12) 0.3839(9) 0.3914(5) 0.0194(16) Uani 0.376(4) 1 d D U P A 2
H12A H 0.4588 0.3392 0.4490 0.023 Uiso 0.376(4) 1 calc R . P A 2
C13A C 0.5545(10) 0.4895(12) 0.3745(5) 0.025(2) Uani 0.376(4) 1 d D U P A 2
H13A H 0.6445 0.5316 0.4177 0.030 Uiso 0.376(4) 1 calc R . P A 2
C14A C 0.5012(12) 0.5258(11) 0.2777(6) 0.0242(19) Uani 0.376(4) 1 d D U P A 2
H14A H 0.5522 0.5942 0.2457 0.029 Uiso 0.376(4) 1 calc R . P A 2
Ni1A Ni 0.2895(9) 0.5626(7) 0.3471(6) 0.0172(8) Uani 0.376(4) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.411(4) . ?
C1 C5 1.416(4) . ?
C1 Ni1 2.161(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.416(4) . ?
C2 Ni1 2.188(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(4) . ?
C3 Ni1 2.183(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(4) . ?
C4 Ni1 2.154(4) . ?
C5 C6 1.515(4) . ?
C5 Ni1 2.136(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.526(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.536(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.541(7) . ?
C8 C10 1.507(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.405(4) . ?
C10 C14 1.412(5) . ?
C10 Ni1 2.142(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.409(4) . ?
C11 Ni1 2.148(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.435(7) . ?
C12 Ni1 2.166(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(6) . ?
C13 Ni1 2.180(4) . ?
C14 H14 0.9500 . ?
C14 Ni1 2.160(4) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.408(6) . ?
C1A C5A 1.413(5) . ?
C1A Ni1A 2.170(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.416(6) . ?
C2A Ni1A 2.181(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.418(6) . ?
C3A Ni1A 2.175(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.418(6) . ?
C4A Ni1A 2.157(6) . ?
C5A C6A 1.507(6) . ?
C5A Ni1A 2.145(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.522(7) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.530(7) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.537(9) . ?
C8A C10A 1.529(6) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C11A 1.410(5) . ?
C10A C14A 1.411(6) . ?
C10A Ni1A 2.140(6) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.407(6) . ?
C11A Ni1A 2.160(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.363(11) . ?
C12A Ni1A 2.174(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.460(10) . ?
C13A Ni1A 2.171(6) . ?
C14A H14A 0.9500 . ?
C14A Ni1A 2.163(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 125.7 . . ?
C2 C1 C5 108.5(3) . . ?
C2 C1 Ni1 72.1(2) . . ?
C5 C1 H1 125.7 . . ?
C5 C1 Ni1 69.8(2) . . ?
Ni1 C1 H1 124.0 . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 108.1(3) . . ?
C1 C2 Ni1 70.0(2) . . ?
C3 C2 H2 126.0 . . ?
C3 C2 Ni1 70.9(2) . . ?
Ni1 C2 H2 124.7 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 Ni1 71.3(2) . . ?
C4 C3 H3 126.2 . . ?
C4 C3 Ni1 69.8(2) . . ?
Ni1 C3 H3 124.4 . . ?
C3 C4 H4 125.9 . . ?
C3 C4 Ni1 72.0(2) . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 Ni1 70.0(2) . . ?
Ni1 C4 H4 123.8 . . ?
C1 C5 C4 107.4(3) . . ?
C1 C5 C6 126.6(4) . . ?
C1 C5 Ni1 71.7(2) . . ?
C4 C5 C6 125.8(4) . . ?
C4 C5 Ni1 71.4(2) . . ?
C6 C5 Ni1 118.0(3) . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C5 C6 C7 115.9(4) . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
C6 C7 C8 116.5(4) . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C7 C8 H8 107.3 . . ?
C7 C8 C9 108.5(5) . . ?
C9 C8 H8 107.3 . . ?
C10 C8 C7 114.3(4) . . ?
C10 C8 H8 107.3 . . ?
C10 C8 C9 111.7(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 Ni1 121.2(4) . . ?
C11 C10 C8 127.0(4) . . ?
C11 C10 C14 107.4(3) . . ?
C11 C10 Ni1 71.1(2) . . ?
C14 C10 C8 125.5(4) . . ?
C14 C10 Ni1 71.5(2) . . ?
C10 C11 H11 125.5 . . ?
C10 C11 C12 109.1(3) . . ?
C10 C11 Ni1 70.6(2) . . ?
C12 C11 H11 125.5 . . ?
C12 C11 Ni1 71.6(2) . . ?
Ni1 C11 H11 123.9 . . ?
C11 C12 H12 126.7 . . ?
C11 C12 C13 106.7(3) . . ?
C11 C12 Ni1 70.2(2) . . ?
C13 C12 H12 126.7 . . ?
C13 C12 Ni1 71.2(2) . . ?
Ni1 C12 H12 123.6 . . ?
C12 C13 H13 126.0 . . ?
C12 C13 Ni1 70.2(2) . . ?
C14 C13 C12 108.1(3) . . ?
C14 C13 H13 126.0 . . ?
C14 C13 Ni1 70.5(2) . . ?
Ni1 C13 H13 124.9 . . ?
C10 C14 H14 125.6 . . ?
C10 C14 Ni1 70.1(2) . . ?
C13 C14 C10 108.7(3) . . ?
C13 C14 H14 125.6 . . ?
C13 C14 Ni1 72.0(3) . . ?
Ni1 C14 H14 123.8 . . ?
C1 Ni1 C2 37.86(13) . . ?
C1 Ni1 C3 63.57(15) . . ?
C1 Ni1 C12 130.1(3) . . ?
C1 Ni1 C13 168.7(3) . . ?
C3 Ni1 C2 37.79(13) . . ?
C4 Ni1 C1 63.93(15) . . ?
C4 Ni1 C2 63.63(15) . . ?
C4 Ni1 C3 38.23(13) . . ?
C4 Ni1 C12 165.4(3) . . ?
C4 Ni1 C13 127.3(3) . . ?
C4 Ni1 C14 106.8(4) . . ?
C5 Ni1 C1 38.48(12) . . ?
C5 Ni1 C2 64.11(15) . . ?
C5 Ni1 C3 64.38(15) . . ?
C5 Ni1 C4 38.62(13) . . ?
C5 Ni1 C10 97.4(3) . . ?
C5 Ni1 C11 116.3(3) . . ?
C5 Ni1 C12 154.1(3) . . ?
C5 Ni1 C13 150.6(3) . . ?
C5 Ni1 C14 113.9(3) . . ?
C10 Ni1 C1 114.4(3) . . ?
C10 Ni1 C2 151.5(3) . . ?
C10 Ni1 C3 154.1(3) . . ?
C10 Ni1 C4 116.2(3) . . ?
C10 Ni1 C11 38.23(12) . . ?
C10 Ni1 C12 64.28(15) . . ?
C10 Ni1 C13 63.70(15) . . ?
C10 Ni1 C14 38.33(13) . . ?
C11 Ni1 C1 107.5(3) . . ?
C11 Ni1 C2 128.6(3) . . ?
C11 Ni1 C3 166.0(3) . . ?
C11 Ni1 C4 150.0(3) . . ?
C11 Ni1 C12 38.12(13) . . ?
C11 Ni1 C13 63.62(16) . . ?
C11 Ni1 C14 63.62(15) . . ?
C12 Ni1 C2 123.7(4) . . ?
C12 Ni1 C3 138.6(3) . . ?
C12 Ni1 C13 38.6(2) . . ?
C13 Ni1 C2 141.5(3) . . ?
C13 Ni1 C3 123.5(3) . . ?
C14 Ni1 C1 147.0(3) . . ?
C14 Ni1 C2 167.7(3) . . ?
C14 Ni1 C3 129.9(3) . . ?
C14 Ni1 C12 63.90(15) . . ?
C14 Ni1 C13 37.47(17) . . ?
C2A C1A H1A 125.8 . . ?
C2A C1A C5A 108.4(4) . . ?
C2A C1A Ni1A 71.6(3) . . ?
C5A C1A H1A 125.8 . . ?
C5A C1A Ni1A 70.0(3) . . ?
Ni1A C1A H1A 124.3 . . ?
C1A C2A H2A 125.9 . . ?
C1A C2A C3A 108.1(4) . . ?
C1A C2A Ni1A 70.7(3) . . ?
C3A C2A H2A 125.9 . . ?
C3A C2A Ni1A 70.8(4) . . ?
Ni1A C2A H2A 124.2 . . ?
C2A C3A H3A 126.1 . . ?
C2A C3A C4A 107.8(4) . . ?
C2A C3A Ni1A 71.3(4) . . ?
C4A C3A H3A 126.1 . . ?
C4A C3A Ni1A 70.2(3) . . ?
Ni1A C3A H3A 124.0 . . ?
C3A C4A H4A 126.0 . . ?
C3A C4A C5A 108.0(4) . . ?
C3A C4A Ni1A 71.6(4) . . ?
C5A C4A H4A 126.0 . . ?
C5A C4A Ni1A 70.3(3) . . ?
Ni1A C4A H4A 123.8 . . ?
C1A C5A C4A 107.7(3) . . ?
C1A C5A C6A 127.4(6) . . ?
C1A C5A Ni1A 71.8(3) . . ?
C4A C5A C6A 124.7(6) . . ?
C4A C5A Ni1A 71.2(3) . . ?
C6A C5A Ni1A 119.0(5) . . ?
C5A C6A H6AA 108.4 . . ?
C5A C6A H6AB 108.4 . . ?
C5A C6A C7A 115.5(6) . . ?
H6AA C6A H6AB 107.5 . . ?
C7A C6A H6AA 108.4 . . ?
C7A C6A H6AB 108.4 . . ?
C6A C7A H7AA 108.2 . . ?
C6A C7A H7AB 108.2 . . ?
C6A C7A C8A 116.5(6) . . ?
H7AA C7A H7AB 107.3 . . ?
C8A C7A H7AA 108.2 . . ?
C8A C7A H7AB 108.2 . . ?
C7A C8A H8A 107.5 . . ?
C7A C8A C9A 111.0(10) . . ?
C9A C8A H8A 107.5 . . ?
C10A C8A C7A 115.0(6) . . ?
C10A C8A H8A 107.5 . . ?
C10A C8A C9A 108.1(9) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A Ni1A 116.9(6) . . ?
C11A C10A C8A 125.1(6) . . ?
C11A C10A C14A 107.4(4) . . ?
C11A C10A Ni1A 71.6(3) . . ?
C14A C10A C8A 127.2(6) . . ?
C14A C10A Ni1A 71.7(4) . . ?
C10A C11A H11A 125.8 . . ?
C10A C11A Ni1A 70.1(3) . . ?
C12A C11A C10A 108.3(4) . . ?
C12A C11A H11A 125.8 . . ?
C12A C11A Ni1A 71.6(3) . . ?
Ni1A C11A H11A 124.1 . . ?
C11A C12A H12A 125.1 . . ?
C11A C12A Ni1A 70.5(3) . . ?
C13A C12A C11A 109.8(5) . . ?
C13A C12A H12A 125.1 . . ?
C13A C12A Ni1A 71.6(4) . . ?
Ni1A C12A H12A 124.3 . . ?
C12A C13A H13A 126.4 . . ?
C12A C13A C14A 107.2(4) . . ?
C12A C13A Ni1A 71.8(4) . . ?
C14A C13A H13A 126.4 . . ?
C14A C13A Ni1A 70.0(4) . . ?
Ni1A C13A H13A 123.4 . . ?
C10A C14A C13A 107.3(5) . . ?
C10A C14A H14A 126.4 . . ?
C10A C14A Ni1A 70.0(3) . . ?
C13A C14A H14A 126.4 . . ?
C13A C14A Ni1A 70.6(4) . . ?
Ni1A C14A H14A 124.6 . . ?
C1A Ni1A C2A 37.77(17) . . ?
C1A Ni1A C3A 63.5(2) . . ?
C1A Ni1A C12A 130.5(5) . . ?
C1A Ni1A C13A 166.5(5) . . ?
C3A Ni1A C2A 37.93(18) . . ?
C4A Ni1A C1A 63.8(2) . . ?
C4A Ni1A C2A 63.7(2) . . ?
C4A Ni1A C3A 38.21(18) . . ?
C4A Ni1A C11A 149.9(5) . . ?
C4A Ni1A C12A 165.1(5) . . ?
C4A Ni1A C13A 128.8(6) . . ?
C4A Ni1A C14A 106.8(6) . . ?
C5A Ni1A C1A 38.23(16) . . ?
C5A Ni1A C2A 63.8(2) . . ?
C5A Ni1A C3A 64.2(2) . . ?
C5A Ni1A C4A 38.49(17) . . ?
C5A Ni1A C11A 117.1(5) . . ?
C5A Ni1A C12A 154.5(5) . . ?
C5A Ni1A C13A 154.3(5) . . ?
C5A Ni1A C14A 115.7(5) . . ?
C10A Ni1A C1A 116.5(5) . . ?
C10A Ni1A C2A 153.6(5) . . ?
C10A Ni1A C3A 153.5(5) . . ?
C10A Ni1A C4A 116.0(5) . . ?
C10A Ni1A C5A 98.9(5) . . ?
C10A Ni1A C11A 38.28(17) . . ?
C10A Ni1A C12A 63.9(2) . . ?
C10A Ni1A C13A 64.8(2) . . ?
C10A Ni1A C14A 38.27(19) . . ?
C11A Ni1A C1A 108.9(5) . . ?
C11A Ni1A C2A 129.8(6) . . ?
C11A Ni1A C3A 167.2(6) . . ?
C11A Ni1A C12A 37.88(17) . . ?
C11A Ni1A C13A 63.1(2) . . ?
C11A Ni1A C14A 63.4(2) . . ?
C12A Ni1A C2A 123.7(6) . . ?
C12A Ni1A C3A 138.5(5) . . ?
C13A Ni1A C2A 138.1(5) . . ?
C13A Ni1A C3A 122.0(6) . . ?
C13A Ni1A C12A 36.6(3) . . ?
C14A Ni1A C1A 149.2(5) . . ?
C14A Ni1A C2A 166.3(6) . . ?
C14A Ni1A C3A 128.5(6) . . ?
C14A Ni1A C12A 63.2(2) . . ?
C14A Ni1A C13A 39.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 Ni1 -60.4(3) . . . . ?
C1 C5 C6 C7 -52.9(6) . . . . ?
C2 C1 C5 C4 -0.9(5) . . . . ?
C2 C1 C5 C6 173.8(5) . . . . ?
C2 C1 C5 Ni1 62.0(3) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C2 C3 C4 Ni1 -61.6(3) . . . . ?
C3 C4 C5 C1 1.0(5) . . . . ?
C3 C4 C5 C6 -173.7(5) . . . . ?
C3 C4 C5 Ni1 -62.2(3) . . . . ?
C4 C5 C6 C7 120.8(5) . . . . ?
C5 C1 C2 C3 0.4(5) . . . . ?
C5 C1 C2 Ni1 -60.6(3) . . . . ?
C5 C6 C7 C8 -73.2(6) . . . . ?
C6 C7 C8 C9 -167.0(6) . . . . ?
C6 C7 C8 C10 67.6(6) . . . . ?
C7 C8 C10 C11 62.2(6) . . . . ?
C7 C8 C10 C14 -115.6(5) . . . . ?
C7 C8 C10 Ni1 -26.9(5) . . . . ?
C8 C10 C11 C12 -177.0(5) . . . . ?
C8 C10 C11 Ni1 -115.4(5) . . . . ?
C8 C10 C14 C13 177.7(5) . . . . ?
C8 C10 C14 Ni1 115.7(5) . . . . ?
C9 C8 C10 C11 -61.5(8) . . . . ?
C9 C8 C10 C14 120.7(7) . . . . ?
C9 C8 C10 Ni1 -150.6(6) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C10 C11 C12 Ni1 61.0(3) . . . . ?
C11 C10 C14 C13 -0.4(5) . . . . ?
C11 C10 C14 Ni1 -62.5(3) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C11 C12 C13 Ni1 61.7(3) . . . . ?
C12 C13 C14 C10 -0.4(6) . . . . ?
C12 C13 C14 Ni1 60.5(3) . . . . ?
C14 C10 C11 C12 1.1(5) . . . . ?
C14 C10 C11 Ni1 62.7(3) . . . . ?
Ni1 C1 C2 C3 61.0(3) . . . . ?
Ni1 C1 C5 C4 -62.9(3) . . . . ?
Ni1 C1 C5 C6 111.7(5) . . . . ?
Ni1 C2 C3 C4 60.6(3) . . . . ?
Ni1 C3 C4 C5 60.9(3) . . . . ?
Ni1 C4 C5 C1 63.1(3) . . . . ?
Ni1 C4 C5 C6 -111.5(4) . . . . ?
Ni1 C5 C6 C7 34.4(5) . . . . ?
Ni1 C10 C11 C12 -61.6(3) . . . . ?
Ni1 C10 C14 C13 62.0(4) . . . . ?
Ni1 C11 C12 C13 -62.3(3) . . . . ?
Ni1 C12 C13 C14 -60.6(4) . . . . ?
Ni1 C13 C14 C10 -60.9(3) . . . . ?
C1A C2A C3A C4A 0.0(9) . . . . ?
C1A C2A C3A Ni1A -61.1(5) . . . . ?
C1A C5A C6A C7A -116.2(8) . . . . ?
C2A C1A C5A C4A -0.9(8) . . . . ?
C2A C1A C5A C6A 174.7(7) . . . . ?
C2A C1A C5A Ni1A 61.6(5) . . . . ?
C2A C3A C4A C5A -0.6(9) . . . . ?
C2A C3A C4A Ni1A -61.8(5) . . . . ?
C3A C4A C5A C1A 0.9(8) . . . . ?
C3A C4A C5A C6A -174.8(7) . . . . ?
C3A C4A C5A Ni1A -62.0(5) . . . . ?
C4A C5A C6A C7A 58.7(9) . . . . ?
C5A C1A C2A C3A 0.6(8) . . . . ?
C5A C1A C2A Ni1A -60.6(5) . . . . ?
C5A C6A C7A C8A 69.8(9) . . . . ?
C6A C7A C8A C9A 162.3(10) . . . . ?
C6A C7A C8A C10A -74.5(9) . . . . ?
C7A C8A C10A C11A 120.5(8) . . . . ?
C7A C8A C10A C14A -51.9(10) . . . . ?
C7A C8A C10A Ni1A 34.9(8) . . . . ?
C8A C10A C11A C12A -172.2(8) . . . . ?
C8A C10A C11A Ni1A -110.5(8) . . . . ?
C8A C10A C14A C13A 171.5(8) . . . . ?
C8A C10A C14A Ni1A 110.4(8) . . . . ?
C9A C8A C10A C11A -114.7(11) . . . . ?
C9A C8A C10A C14A 72.8(12) . . . . ?
C9A C8A C10A Ni1A 159.6(10) . . . . ?
C10A C11A C12A C13A -0.3(8) . . . . ?
C10A C11A C12A Ni1A 60.8(5) . . . . ?
C11A C10A C14A C13A -2.1(8) . . . . ?
C11A C10A C14A Ni1A -63.2(5) . . . . ?
C11A C12A C13A C14A -0.9(9) . . . . ?
C11A C12A C13A Ni1A 60.5(5) . . . . ?
C12A C13A C14A C10A 1.9(9) . . . . ?
C12A C13A C14A Ni1A 62.6(5) . . . . ?
C14A C10A C11A C12A 1.5(8) . . . . ?
C14A C10A C11A Ni1A 63.3(5) . . . . ?
Ni1A C1A C2A C3A 61.2(5) . . . . ?
Ni1A C1A C5A C4A -62.5(5) . . . . ?
Ni1A C1A C5A C6A 113.1(7) . . . . ?
Ni1A C2A C3A C4A 61.1(5) . . . . ?
Ni1A C3A C4A C5A 61.2(5) . . . . ?
Ni1A C4A C5A C1A 62.9(5) . . . . ?
Ni1A C4A C5A C6A -112.8(7) . . . . ?
Ni1A C5A C6A C7A -27.7(8) . . . . ?
Ni1A C10A C11A C12A -61.7(5) . . . . ?
Ni1A C10A C14A C13A 61.1(5) . . . . ?
Ni1A C11A C12A C13A -61.1(5) . . . . ?
Ni1A C12A C13A C14A -61.4(5) . . . . ?
Ni1A C13A C14A C10A -60.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test
_database_code_depnum_ccdc_archive 'CCDC 1919311'
loop_
_audit_author_name
_audit_author_address
'Vincent T. Annibale'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-09-10 downloaded from the CCDC.
;
_audit_creation_date             2016-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
1,1,3,3-Tetramethyldisila-2-oxa[3]nickelocenophane
_chemical_formula_moiety         'C14 H20 Ni O Si2'
_chemical_formula_sum            'C14 H20 Ni O Si2'
_chemical_formula_weight         319.19
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.3913(2)
_cell_length_b                   11.3601(3)
_cell_length_c                   15.8756(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1513.36(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0600 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.8019.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12207
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.724
_diffrn_reflns_theta_min         2.204
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2988
_reflns_number_total             3218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.224(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.015
_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/[σ²(Fo²)+(0.0274P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0519
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.776(14) 0.224(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.14263(4) 0.62652(3) 0.68657(2) 0.01381(9) Uani 1 1 d . . . . .
Si1 Si 0.40236(10) 0.43470(7) 0.78811(4) 0.01456(18) Uani 1 1 d . . . . .
Si2 Si 0.40466(10) 0.42709(7) 0.58890(5) 0.01457(18) Uani 1 1 d . . . . .
O1 O 0.4283(2) 0.39944(16) 0.68922(14) 0.0269(5) Uani 1 1 d . . . . .
C1 C 0.2521(3) 0.5537(2) 0.79925(17) 0.0144(6) Uani 1 1 d . . . . .
C2 C 0.2785(4) 0.6784(2) 0.79752(17) 0.0168(7) Uani 1 1 d . . . . .
H2 H 0.3798 0.7156 0.7952 0.020 Uiso 1 1 calc R . . . .
C3 C 0.1299(4) 0.7373(3) 0.79986(17) 0.0207(6) Uani 1 1 d . . . . .
H3 H 0.1145 0.8201 0.7988 0.025 Uiso 1 1 calc R . . . .
C4 C 0.0084(3) 0.6514(3) 0.8040(2) 0.0215(7) Uani 1 1 d . . . . .
H4 H -0.1029 0.6663 0.8064 0.026 Uiso 1 1 calc R . . . .
C5 C 0.0816(3) 0.5394(3) 0.8041(2) 0.0186(6) Uani 1 1 d . . . . .
H5 H 0.0271 0.4662 0.8069 0.022 Uiso 1 1 calc R . . . .
C6 C 0.2503(4) 0.5428(3) 0.57496(17) 0.0142(6) Uani 1 1 d . . . . .
C7 C 0.2710(4) 0.6677(2) 0.57246(17) 0.0156(6) Uani 1 1 d . . . . .
H7 H 0.3706 0.7075 0.5726 0.019 Uiso 1 1 calc R . . . .
C8 C 0.1199(4) 0.7227(3) 0.56984(18) 0.0199(7) Uani 1 1 d . . . . .
H8 H 0.1006 0.8051 0.5680 0.024 Uiso 1 1 calc R . . . .
C9 C 0.0026(3) 0.6333(3) 0.57038(17) 0.0202(6) Uani 1 1 d . . . . .
H9 H -0.1095 0.6451 0.5688 0.024 Uiso 1 1 calc R . . . .
C10 C 0.0811(4) 0.5238(3) 0.57373(17) 0.0169(6) Uani 1 1 d . . . . .
H10 H 0.0301 0.4492 0.5750 0.020 Uiso 1 1 calc R . . . .
C11 C 0.3269(4) 0.3015(3) 0.84208(18) 0.0227(7) Uani 1 1 d . . . . .
H11A H 0.2184 0.2846 0.8227 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.3261 0.3148 0.9031 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.3963 0.2345 0.8290 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.5967(4) 0.4836(3) 0.83153(19) 0.0261(7) Uani 1 1 d . . . . .
H12A H 0.6771 0.4225 0.8217 0.039 Uiso 1 1 calc GR . . . .
H12B H 0.5861 0.4975 0.8922 0.039 Uiso 1 1 calc GR . . . .
H12C H 0.6296 0.5566 0.8037 0.039 Uiso 1 1 calc GR . . . .
C13 C 0.3389(4) 0.2895(2) 0.53639(17) 0.0238(8) Uani 1 1 d . . . . .
H13A H 0.4193 0.2281 0.5448 0.036 Uiso 1 1 calc GR . . . .
H13B H 0.3253 0.3040 0.4760 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.2372 0.2638 0.5606 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.5982(4) 0.4774(3) 0.54573(19) 0.0237(7) Uani 1 1 d . . . . .
H14A H 0.6256 0.5540 0.5701 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.5902 0.4847 0.4844 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.6813 0.4200 0.5599 0.036 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 2.174(3) . ?
Ni1 C2 2.179(3) . ?
Ni1 C3 2.197(3) . ?
Ni1 C4 2.197(3) . ?
Ni1 C5 2.173(3) . ?
Ni1 C6 2.204(3) . ?
Ni1 C7 2.159(3) . ?
Ni1 C8 2.160(3) . ?
Ni1 C9 2.189(3) . ?
Ni1 C10 2.199(3) . ?
Si1 O1 1.635(2) . ?
Si1 C1 1.858(3) . ?
Si1 C11 1.851(3) . ?
Si1 C12 1.856(3) . ?
Si2 O1 1.635(2) . ?
Si2 C6 1.859(3) . ?
Si2 C13 1.855(3) . ?
Si2 C14 1.853(3) . ?
C1 C2 1.434(4) . ?
C1 C5 1.442(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.416(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.430(4) . ?
C6 C10 1.436(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.415(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C2 38.46(10) . . ?
C1 Ni1 C3 64.21(11) . . ?
C1 Ni1 C4 64.35(11) . . ?
C1 Ni1 C6 108.92(9) . . ?
C1 Ni1 C9 159.03(11) . . ?
C1 Ni1 C10 124.59(11) . . ?
C2 Ni1 C3 37.74(11) . . ?
C2 Ni1 C4 63.09(10) . . ?
C2 Ni1 C6 123.50(11) . . ?
C2 Ni1 C9 162.27(11) . . ?
C2 Ni1 C10 157.61(11) . . ?
C3 Ni1 C6 157.63(11) . . ?
C3 Ni1 C10 163.52(12) . . ?
C4 Ni1 C3 37.50(11) . . ?
C4 Ni1 C6 161.43(10) . . ?
C4 Ni1 C10 129.73(11) . . ?
C5 Ni1 C1 38.73(11) . . ?
C5 Ni1 C2 63.42(11) . . ?
C5 Ni1 C3 63.04(11) . . ?
C5 Ni1 C4 37.72(11) . . ?
C5 Ni1 C6 126.18(12) . . ?
C5 Ni1 C9 127.82(11) . . ?
C5 Ni1 C10 113.73(10) . . ?
C7 Ni1 C1 124.20(12) . . ?
C7 Ni1 C2 111.00(9) . . ?
C7 Ni1 C3 125.94(11) . . ?
C7 Ni1 C4 160.08(11) . . ?
C7 Ni1 C5 159.50(11) . . ?
C7 Ni1 C6 38.24(11) . . ?
C7 Ni1 C8 38.24(11) . . ?
C7 Ni1 C9 63.46(11) . . ?
C7 Ni1 C10 63.18(11) . . ?
C8 Ni1 C1 159.35(11) . . ?
C8 Ni1 C2 127.08(11) . . ?
C8 Ni1 C3 114.10(10) . . ?
C8 Ni1 C4 128.16(11) . . ?
C8 Ni1 C5 161.12(12) . . ?
C8 Ni1 C6 64.19(11) . . ?
C8 Ni1 C9 37.94(12) . . ?
C8 Ni1 C10 63.17(10) . . ?
C9 Ni1 C3 130.04(12) . . ?
C9 Ni1 C4 115.82(10) . . ?
C9 Ni1 C6 63.75(11) . . ?
C9 Ni1 C10 37.45(11) . . ?
C10 Ni1 C6 38.07(11) . . ?
O1 Si1 C1 111.11(11) . . ?
O1 Si1 C11 106.84(13) . . ?
O1 Si1 C12 108.25(13) . . ?
C11 Si1 C1 108.60(14) . . ?
C11 Si1 C12 111.93(14) . . ?
C12 Si1 C1 110.09(13) . . ?
O1 Si2 C6 109.65(11) . . ?
O1 Si2 C13 108.18(12) . . ?
O1 Si2 C14 108.25(13) . . ?
C13 Si2 C6 109.56(15) . . ?
C14 Si2 C6 110.41(13) . . ?
C14 Si2 C13 110.75(15) . . ?
Si1 O1 Si2 150.71(12) . . ?
Si1 C1 Ni1 119.03(14) . . ?
C2 C1 Ni1 70.97(17) . . ?
C2 C1 Si1 127.7(2) . . ?
C2 C1 C5 105.4(3) . . ?
C5 C1 Ni1 70.59(19) . . ?
C5 C1 Si1 126.6(2) . . ?
Ni1 C2 H2 123.8 . . ?
C1 C2 Ni1 70.57(17) . . ?
C1 C2 H2 125.4 . . ?
C3 C2 Ni1 71.83(17) . . ?
C3 C2 C1 109.3(3) . . ?
C3 C2 H2 125.4 . . ?
Ni1 C3 H3 124.0 . . ?
C2 C3 Ni1 70.44(16) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Ni1 71.23(17) . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 H3 125.9 . . ?
Ni1 C4 H4 124.1 . . ?
C3 C4 Ni1 71.27(17) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(3) . . ?
C5 C4 Ni1 70.21(17) . . ?
C5 C4 H4 126.0 . . ?
Ni1 C5 H5 123.5 . . ?
C1 C5 Ni1 70.68(17) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 Ni1 72.06(18) . . ?
C4 C5 C1 109.3(3) . . ?
C4 C5 H5 125.4 . . ?
Si2 C6 Ni1 119.66(14) . . ?
C7 C6 Ni1 69.17(17) . . ?
C7 C6 Si2 128.3(2) . . ?
C7 C6 C10 105.6(3) . . ?
C10 C6 Ni1 70.77(18) . . ?
C10 C6 Si2 125.7(2) . . ?
Ni1 C7 H7 122.7 . . ?
C6 C7 Ni1 72.59(17) . . ?
C6 C7 H7 125.4 . . ?
C8 C7 Ni1 70.91(17) . . ?
C8 C7 C6 109.2(3) . . ?
C8 C7 H7 125.4 . . ?
Ni1 C8 H8 122.6 . . ?
C7 C8 Ni1 70.86(16) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Ni1 72.13(16) . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 H8 126.1 . . ?
Ni1 C9 H9 124.0 . . ?
C8 C9 Ni1 69.93(16) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 Ni1 71.69(15) . . ?
C10 C9 C8 108.0(2) . . ?
C10 C9 H9 126.0 . . ?
Ni1 C10 H10 124.2 . . ?
C6 C10 Ni1 71.16(17) . . ?
C6 C10 H10 125.4 . . ?
C9 C10 Ni1 70.86(16) . . ?
C9 C10 C6 109.3(3) . . ?
C9 C10 H10 125.4 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 C1 C2 C3 61.7(2) . . . . ?
Ni1 C1 C5 C4 -62.1(2) . . . . ?
Ni1 C2 C3 C4 61.6(2) . . . . ?
Ni1 C3 C4 C5 61.0(2) . . . . ?
Ni1 C4 C5 C1 61.2(2) . . . . ?
Ni1 C6 C7 C8 -61.8(2) . . . . ?
Ni1 C6 C10 C9 60.9(2) . . . . ?
Ni1 C7 C8 C9 -63.0(2) . . . . ?
Ni1 C8 C9 C10 -61.94(19) . . . . ?
Ni1 C9 C10 C6 -61.1(2) . . . . ?
Si1 C1 C2 Ni1 112.5(2) . . . . ?
Si1 C1 C2 C3 174.20(19) . . . . ?
Si1 C1 C5 Ni1 -112.3(2) . . . . ?
Si1 C1 C5 C4 -174.4(2) . . . . ?
Si2 C6 C7 Ni1 -112.0(2) . . . . ?
Si2 C6 C7 C8 -173.8(2) . . . . ?
Si2 C6 C10 Ni1 113.2(2) . . . . ?
Si2 C6 C10 C9 174.15(19) . . . . ?
O1 Si1 C1 Ni1 -1.05(19) . . . . ?
O1 Si1 C1 C2 -88.6(3) . . . . ?
O1 Si1 C1 C5 85.4(3) . . . . ?
O1 Si2 C6 Ni1 3.66(19) . . . . ?
O1 Si2 C6 C7 89.6(3) . . . . ?
O1 Si2 C6 C10 -83.1(3) . . . . ?
C1 Si1 O1 Si2 13.8(3) . . . . ?
C1 C2 C3 Ni1 -61.0(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C1 C5 Ni1 62.9(2) . . . . ?
C2 C1 C5 C4 0.8(4) . . . . ?
C2 C3 C4 Ni1 -61.10(19) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 Ni1 -61.6(2) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
C5 C1 C2 Ni1 -62.6(2) . . . . ?
C5 C1 C2 C3 -0.9(4) . . . . ?
C6 Si2 O1 Si1 -15.2(3) . . . . ?
C6 C7 C8 Ni1 62.9(2) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C6 C10 Ni1 -60.8(2) . . . . ?
C7 C6 C10 C9 0.2(3) . . . . ?
C7 C8 C9 Ni1 62.2(2) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 Ni1 60.82(19) . . . . ?
C8 C9 C10 C6 -0.3(3) . . . . ?
C10 C6 C7 Ni1 61.8(2) . . . . ?
C10 C6 C7 C8 0.0(4) . . . . ?
C11 Si1 O1 Si2 132.1(3) . . . . ?
C11 Si1 C1 Ni1 -118.29(16) . . . . ?
C11 Si1 C1 C2 154.1(3) . . . . ?
C11 Si1 C1 C5 -31.8(3) . . . . ?
C12 Si1 O1 Si2 -107.2(3) . . . . ?
C12 Si1 C1 Ni1 118.86(16) . . . . ?
C12 Si1 C1 C2 31.3(3) . . . . ?
C12 Si1 C1 C5 -154.6(3) . . . . ?
C13 Si2 O1 Si1 -134.6(3) . . . . ?
C13 Si2 C6 Ni1 122.24(16) . . . . ?
C13 Si2 C6 C7 -151.9(3) . . . . ?
C13 Si2 C6 C10 35.5(3) . . . . ?
C14 Si2 O1 Si1 105.4(3) . . . . ?
C14 Si2 C6 Ni1 -115.53(16) . . . . ?
C14 Si2 C6 C7 -29.6(3) . . . . ?
C14 Si2 C6 C10 157.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.776(14)
2 0.224(14)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_testt1
_database_code_depnum_ccdc_archive 'CCDC 1919309'
loop_
_audit_author_name
_audit_author_address
'Vincent T. Annibale'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-09-10 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
1,1?,2,2?-Bis(tetraisopropyldisiloxa)nickelocene
_chemical_formula_moiety         'C34 H62 Ni O2 Si4'
_chemical_formula_sum            'C34 H62 Ni O2 Si4'
_chemical_formula_weight         673.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1921(17)
_cell_length_b                   10.2027(14)
_cell_length_c                   10.3527(16)
_cell_angle_alpha                83.268(10)
_cell_angle_beta                 83.418(12)
_cell_angle_gamma                62.359(10)
_cell_volume                     944.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3744
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1029 before and 0.0684 after correction. The Ratio of minimum to maximum transmission is 0.7851. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13275
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2882
_reflns_number_total             3546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex suite'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1877P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2546
_refine_special_details          
;
The structure was twinned, twin law (0 -1 0 -1 0 0 0 0 -1), BASF 0.391(3).
The wR2 remains slightly higher than ideal and the highest residual peak
and deepest hole are slightly larger that desirable.  Both of these are
attributed to the twinning.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.609(3)
 0.391(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.000000 1.000000 0.000000 0.0261(4) Uani 1 2 d S T P . .
Si1 Si 0.0987(3) 0.6539(2) 0.20514(18) 0.0260(5) Uani 1 1 d . . . . .
Si2 Si -0.1873(3) 0.8866(2) 0.27518(19) 0.0284(6) Uani 1 1 d . . . . .
O1 O -0.0307(7) 0.7386(6) 0.3194(5) 0.0302(12) Uani 1 1 d . . . . .
C1 C 0.0078(9) 0.7805(8) 0.0611(7) 0.0226(15) Uani 1 1 d . . . . .
C2 C 0.0279(11) 0.7991(9) -0.0771(7) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.114025 0.738600 -0.128524 0.039 Uiso 1 1 calc R . . . .
C3 C -0.1008(12) 0.9222(10) -0.1265(6) 0.034(2) Uani 1 1 d . . . . .
H3 H -0.114253 0.956937 -0.215648 0.041 Uiso 1 1 calc R . . . .
C4 C -0.2043(11) 0.9835(9) -0.0217(7) 0.0312(18) Uani 1 1 d . . . . .
H4 H -0.299905 1.066039 -0.026954 0.037 Uiso 1 1 calc R . . . .
C5 C -0.1386(10) 0.8979(9) 0.0959(6) 0.0281(18) Uani 1 1 d . . . . .
C6 C 0.1129(12) 0.4667(10) 0.1904(8) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.013388 0.484885 0.165998 0.049 Uiso 1 1 calc R . . . .
C7 C 0.1438(16) 0.3642(11) 0.3162(9) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.247794 0.326270 0.334917 0.089 Uiso 1 1 calc GR . . . .
H7B H 0.124053 0.280950 0.305327 0.089 Uiso 1 1 calc GR . . . .
H7C H 0.079085 0.419987 0.388729 0.089 Uiso 1 1 calc GR . . . .
C8 C 0.2233(14) 0.3861(11) 0.0797(9) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.201177 0.451562 -0.000613 0.083 Uiso 1 1 calc GR . . . .
H8B H 0.215334 0.296528 0.066682 0.083 Uiso 1 1 calc GR . . . .
H8C H 0.324221 0.358525 0.101750 0.083 Uiso 1 1 calc GR . . . .
C9 C 0.2725(10) 0.6578(9) 0.2446(7) 0.0322(18) Uani 1 1 d . . . . .
H9 H 0.244974 0.764741 0.250191 0.039 Uiso 1 1 calc R . . . .
C10 C 0.3267(12) 0.5800(11) 0.3803(8) 0.046(2) Uani 1 1 d . . . . .
H10A H 0.242065 0.611226 0.445281 0.069 Uiso 1 1 calc GR . . . .
H10B H 0.400108 0.607429 0.405180 0.069 Uiso 1 1 calc GR . . . .
H10C H 0.372112 0.472154 0.375943 0.069 Uiso 1 1 calc GR . . . .
C11 C 0.3993(12) 0.6022(11) 0.1389(9) 0.044(2) Uani 1 1 d . . . . .
H11A H 0.441590 0.494153 0.138619 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.476314 0.628404 0.156644 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.361448 0.648298 0.053756 0.066 Uiso 1 1 calc GR . . . .
C12 C -0.3520(11) 0.8523(12) 0.3146(8) 0.042(2) Uani 1 1 d . . . . .
H12 H -0.395503 0.887552 0.402991 0.050 Uiso 1 1 calc R . . . .
C13 C -0.4717(13) 0.9354(14) 0.2196(11) 0.060(3) Uani 1 1 d . . . . .
H13A H -0.494646 1.040429 0.210563 0.090 Uiso 1 1 calc GR . . . .
H13B H -0.561227 0.925956 0.252291 0.090 Uiso 1 1 calc GR . . . .
H13C H -0.436533 0.893613 0.134500 0.090 Uiso 1 1 calc GR . . . .
C14 C -0.3089(17) 0.6859(15) 0.3200(11) 0.068(3) Uani 1 1 d . . . . .
H14A H -0.278340 0.651348 0.231915 0.102 Uiso 1 1 calc GR . . . .
H14B H -0.394333 0.670149 0.355056 0.102 Uiso 1 1 calc GR . . . .
H14C H -0.226459 0.630296 0.376314 0.102 Uiso 1 1 calc GR . . . .
C15 C -0.2072(11) 1.0488(10) 0.3567(7) 0.036(2) Uani 1 1 d . . . . .
H15 H -0.119686 1.065781 0.324103 0.043 Uiso 1 1 calc R . . . .
C16 C -0.3455(16) 1.1912(13) 0.3202(11) 0.066(3) Uani 1 1 d . . . . .
H16A H -0.342667 1.211850 0.225320 0.099 Uiso 1 1 calc GR . . . .
H16B H -0.348146 1.273946 0.361840 0.099 Uiso 1 1 calc GR . . . .
H16C H -0.434353 1.179236 0.349987 0.099 Uiso 1 1 calc GR . . . .
C17 C -0.1979(14) 1.0126(12) 0.5062(8) 0.051(3) Uani 1 1 d . . . . .
H17A H -0.274811 0.983334 0.540810 0.077 Uiso 1 1 calc GR . . . .
H17B H -0.213010 1.100540 0.547713 0.077 Uiso 1 1 calc GR . . . .
H17C H -0.099899 0.931076 0.524434 0.077 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 2.222(6) 2_575 ?
Ni1 C1 2.222(6) . ?
Ni1 C2 2.170(7) . ?
Ni1 C2 2.170(7) 2_575 ?
Ni1 C3 2.171(6) . ?
Ni1 C3 2.171(6) 2_575 ?
Ni1 C4 2.203(8) . ?
Ni1 C4 2.203(8) 2_575 ?
Ni1 C5 2.206(6) 2_575 ?
Ni1 C5 2.206(6) . ?
Si1 O1 1.646(6) . ?
Si1 C1 1.873(7) . ?
Si1 C6 1.871(8) . ?
Si1 C9 1.881(8) . ?
Si2 O1 1.675(7) . ?
Si2 C5 1.870(7) . ?
Si2 C12 1.861(9) . ?
Si2 C15 1.862(8) . ?
C1 C2 1.424(9) . ?
C1 C5 1.453(12) . ?
C2 C3 1.427(14) . ?
C3 C4 1.402(13) . ?
C4 C5 1.445(10) . ?
C6 C7 1.536(11) . ?
C6 C8 1.524(14) . ?
C9 C10 1.555(11) . ?
C9 C11 1.527(12) . ?
C12 C13 1.514(14) . ?
C12 C14 1.539(16) . ?
C15 C16 1.528(16) . ?
C15 C17 1.552(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C1 180.0(4) . 2_575 ?
C2 Ni1 C1 142.2(2) . 2_575 ?
C2 Ni1 C1 37.8(2) 2_575 2_575 ?
C2 Ni1 C1 142.2(2) 2_575 . ?
C2 Ni1 C1 37.8(2) . . ?
C2 Ni1 C2 180.0 . 2_575 ?
C2 Ni1 C3 141.6(4) . 2_575 ?
C2 Ni1 C3 38.4(4) . . ?
C2 Ni1 C3 141.6(4) 2_575 . ?
C2 Ni1 C3 38.4(4) 2_575 2_575 ?
C2 Ni1 C4 116.6(3) 2_575 . ?
C2 Ni1 C4 63.4(3) . . ?
C2 Ni1 C4 63.4(3) 2_575 2_575 ?
C2 Ni1 C4 116.6(3) . 2_575 ?
C2 Ni1 C5 63.1(3) . . ?
C2 Ni1 C5 63.1(3) 2_575 2_575 ?
C2 Ni1 C5 116.9(3) . 2_575 ?
C2 Ni1 C5 116.9(3) 2_575 . ?
C3 Ni1 C1 64.1(3) . . ?
C3 Ni1 C1 115.9(3) 2_575 . ?
C3 Ni1 C1 64.1(3) 2_575 2_575 ?
C3 Ni1 C1 115.9(3) . 2_575 ?
C3 Ni1 C3 180.0(2) . 2_575 ?
C3 Ni1 C4 37.4(3) . . ?
C3 Ni1 C4 142.6(3) . 2_575 ?
C3 Ni1 C4 37.4(3) 2_575 2_575 ?
C3 Ni1 C4 142.6(3) 2_575 . ?
C3 Ni1 C5 63.2(2) . . ?
C3 Ni1 C5 63.2(2) 2_575 2_575 ?
C3 Ni1 C5 116.8(2) 2_575 . ?
C3 Ni1 C5 116.8(2) . 2_575 ?
C4 Ni1 C1 64.3(3) 2_575 2_575 ?
C4 Ni1 C1 115.7(3) . 2_575 ?
C4 Ni1 C1 64.3(3) . . ?
C4 Ni1 C1 115.7(3) 2_575 . ?
C4 Ni1 C4 180.0 2_575 . ?
C4 Ni1 C5 38.3(3) . . ?
C4 Ni1 C5 38.3(3) 2_575 2_575 ?
C4 Ni1 C5 141.7(3) 2_575 . ?
C4 Ni1 C5 141.7(3) . 2_575 ?
C5 Ni1 C1 141.7(3) 2_575 . ?
C5 Ni1 C1 38.3(3) . . ?
C5 Ni1 C1 38.3(3) 2_575 2_575 ?
C5 Ni1 C1 141.7(3) . 2_575 ?
C5 Ni1 C5 180.0 2_575 . ?
O1 Si1 C1 98.6(3) . . ?
O1 Si1 C6 109.6(4) . . ?
O1 Si1 C9 107.1(3) . . ?
C1 Si1 C9 114.3(3) . . ?
C6 Si1 C1 109.4(3) . . ?
C6 Si1 C9 116.4(4) . . ?
O1 Si2 C5 98.7(4) . . ?
O1 Si2 C12 111.7(4) . . ?
O1 Si2 C15 108.4(3) . . ?
C12 Si2 C5 112.6(3) . . ?
C12 Si2 C15 111.6(4) . . ?
C15 Si2 C5 113.0(3) . . ?
Si1 O1 Si2 118.6(3) . . ?
Si1 C1 Ni1 126.8(3) . . ?
C2 C1 Ni1 69.1(4) . . ?
C2 C1 Si1 141.8(7) . . ?
C2 C1 C5 105.5(7) . . ?
C5 C1 Ni1 70.3(4) . . ?
C5 C1 Si1 112.6(5) . . ?
C1 C2 Ni1 73.0(4) . . ?
C1 C2 C3 109.7(8) . . ?
C3 C2 Ni1 70.8(4) . . ?
C2 C3 Ni1 70.8(4) . . ?
C4 C3 Ni1 72.6(4) . . ?
C4 C3 C2 108.6(6) . . ?
C3 C4 Ni1 70.0(5) . . ?
C3 C4 C5 107.4(8) . . ?
C5 C4 Ni1 71.0(4) . . ?
Si2 C5 Ni1 125.3(3) . . ?
C1 C5 Ni1 71.4(4) . . ?
C1 C5 Si2 111.5(5) . . ?
C4 C5 Ni1 70.8(4) . . ?
C4 C5 Si2 139.7(7) . . ?
C4 C5 C1 108.8(7) . . ?
C7 C6 Si1 115.5(6) . . ?
C8 C6 Si1 112.5(5) . . ?
C8 C6 C7 110.1(9) . . ?
C10 C9 Si1 113.3(6) . . ?
C11 C9 Si1 114.3(6) . . ?
C11 C9 C10 110.9(8) . . ?
C13 C12 Si2 113.0(6) . . ?
C13 C12 C14 108.9(8) . . ?
C14 C12 Si2 111.6(8) . . ?
C16 C15 Si2 112.6(7) . . ?
C16 C15 C17 112.9(9) . . ?
C17 C15 Si2 110.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.609(3)
2 0.391(3)

