# Supplementary Information (SI) for RSC Mechanochemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_db-361
_database_code_depnum_ccdc_archive 'CCDC 2392373'
loop_
_audit_author_name
_audit_author_address
'Nathan D. Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2024-10-19 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
1,3-bis(trimethylsilyl)allylnickel(II)(pyridine)chloride
_chemical_formula_moiety         'C14 H26 Cl N Ni Si2'
_chemical_formula_sum            'C14 H26 Cl N Ni Si2'
_chemical_formula_weight         358.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H26ClNiSi2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   15.0322(6)
_cell_length_b                   6.3624(2)
_cell_length_c                   20.0761(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.424(4)
_cell_angle_gamma                90
_cell_volume                     1859.57(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1969
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.7910
_cell_measurement_theta_min      3.0150
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.116a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 0 2 0.0240
-9 0 -2 0.0240
3 -4 0 0.0486
-3 4 0 0.0366
6 0 -12 0.0030
-6 0 12 0.0075

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.8817 -0.0704 2.2685 -0.0028 -0.1610 -0.9870
-8.8817 0.0704 -2.2685 0.0028 0.1610 0.9870
2.7912 -3.9464 -0.0283 0.0233 0.8900 -0.4553
-2.7912 3.9464 0.0283 -0.0233 -0.8900 0.4553
6.1272 0.0391 -11.8605 0.9676 -0.0250 -0.2513
-6.1272 -0.0391 11.8605 -0.9676 0.0250 0.2513

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10107
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         3.035
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  32.00   1.00    6.00    --  -35.92  77.00-180.00   95
  2  ω   -103.00 -19.00   1.00    6.00    --  -35.92 -57.00 -60.00   84
  3  ω    -53.00  31.00   1.00    6.00    --  -35.92  57.00  90.00   84
  4  ω      8.00  42.00   1.00    6.00    --   35.92  79.00 167.30   34
  5  ω     17.00 105.00   1.00    6.00    --   35.92  38.00-120.00   88
  6  ω     17.00 105.00   1.00    6.00    --   35.92  38.00-120.00   88
  7  ω     19.00 103.00   1.00    6.00    --   35.92  57.00  60.00   84
  8  ω      9.00  42.00   1.00    6.00    --   35.92  78.00  40.51   33
  9  ω     10.00  42.00   1.00    6.00    --   35.92  76.00 -59.67   32
 10  ω     19.00 103.00   1.00    6.00    --   35.92  57.00  60.00   84
 11  ω      9.00  42.00   1.00    6.00    --   35.92  77.00-121.35   33
 12  ω     10.00  42.00   1.00    6.00    --   35.92  76.00 120.62   32
 13  ω     42.00 126.00   1.00   30.00    --  108.40 -61.00-120.00   84
 14  ω     38.00 130.00   1.00   30.00    --  108.40 -30.00-150.00   92
 15  ω     41.00 137.00   1.00   30.00    --  108.40 -80.00   6.54   96
 16  ω     42.00 126.00   1.00   30.00    --  108.40 -61.00 150.00   84
 17  ω    103.00 176.00   1.00   30.00    --  108.40  77.00 150.00   73
 18  ω     97.00 166.00   1.00   30.00    --  108.40  45.00 -60.00   69
 19  ω    144.00 169.00   1.00   30.00    --  108.40  77.00 120.00   25
 20  ω     94.00 165.00   1.00   30.00    --  108.40  45.00 -30.00   71
 21  ω     57.00 125.00   1.00   30.00    --  108.40 -80.00  72.35   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0181746000
_diffrn_orient_matrix_UB_12      0.0074575000
_diffrn_orient_matrix_UB_13      -0.0721672000
_diffrn_orient_matrix_UB_21      -0.0179788000
_diffrn_orient_matrix_UB_22      -0.2381929000
_diffrn_orient_matrix_UB_23      -0.0079616000
_diffrn_orient_matrix_UB_31      -0.1026807000
_diffrn_orient_matrix_UB_32      0.0429719000
_diffrn_orient_matrix_UB_33      -0.0317171000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2368
_reflns_number_total             3277
_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       'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.116a 64-bit (release 22-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.040
_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)+(0.0474P)²+5.7099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1463
_refine_special_details          
'Allyl hydrogens were located in the difference map and refined  without restraint'
_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.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.29145(6) 0.67161(14) 0.36937(4) 0.0210(2) Uani 1 1 d . . . . .
Cl1 Cl 0.30149(9) 0.9531(2) 0.43549(7) 0.0256(3) Uani 1 1 d . . . . .
Si1 Si 0.30163(10) 0.6112(2) 0.21904(8) 0.0244(3) Uani 1 1 d . . . . .
Si2 Si 0.07018(10) 0.7295(3) 0.38084(8) 0.0282(4) Uani 1 1 d . . . . .
N1 N 0.4214(3) 0.6032(7) 0.3974(2) 0.0200(9) Uani 1 1 d . . . . .
C1 C 0.2659(4) 0.4676(9) 0.2900(3) 0.0267(12) Uani 1 1 d . . . . .
H1 H 0.295(4) 0.322(10) 0.300(3) 0.031(16) Uiso 1 1 d . . . . .
C2 C 0.1904(4) 0.4908(10) 0.3186(3) 0.0284(13) Uani 1 1 d . . . . .
H2 H 0.176(4) 0.368(9) 0.346(3) 0.020(14) Uiso 1 1 d . . . . .
C3 C 0.1532(4) 0.6920(10) 0.3268(3) 0.0292(13) Uani 1 1 d . . . . .
H3 H 0.160(3) 0.789(8) 0.289(3) 0.016(13) Uiso 1 1 d . . . . .
C4 C 0.3013(4) 0.9049(9) 0.2257(3) 0.0323(14) Uani 1 1 d . . . . .
H4A H 0.237863 0.955036 0.217926 0.048 Uiso 1 1 calc R U . . .
H4B H 0.329354 0.965629 0.190932 0.048 Uiso 1 1 calc R U . . .
H4C H 0.336378 0.947673 0.271588 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2256(4) 0.5288(11) 0.1345(3) 0.0339(14) Uani 1 1 d . . . . .
H5A H 0.225715 0.375183 0.130996 0.051 Uiso 1 1 calc R U . . .
H5B H 0.248408 0.589876 0.097096 0.051 Uiso 1 1 calc R U . . .
H5C H 0.162895 0.578196 0.131099 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4214(4) 0.5261(9) 0.2252(3) 0.0267(12) Uani 1 1 d . . . . .
H6A H 0.460564 0.568324 0.269857 0.040 Uiso 1 1 calc R U . . .
H6B H 0.443638 0.592042 0.188297 0.040 Uiso 1 1 calc R U . . .
H6C H 0.423184 0.372863 0.220667 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0526(5) 1.0171(10) 0.3903(4) 0.0449(17) Uani 1 1 d . . . . .
H7A H 0.006035 1.039345 0.416143 0.067 Uiso 1 1 calc R U . . .
H7B H 0.031982 1.081276 0.344670 0.067 Uiso 1 1 calc R U . . .
H7C H 0.110591 1.081858 0.415051 0.067 Uiso 1 1 calc R U . . .
C8 C -0.0409(4) 0.6037(10) 0.3349(3) 0.0347(14) Uani 1 1 d . . . . .
H8A H -0.030268 0.455356 0.326203 0.052 Uiso 1 1 calc R U . . .
H8B H -0.065602 0.675802 0.291031 0.052 Uiso 1 1 calc R U . . .
H8C H -0.085060 0.614053 0.363377 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1127(4) 0.6052(11) 0.4664(3) 0.0397(16) Uani 1 1 d . . . . .
H9A H 0.131796 0.460535 0.460497 0.060 Uiso 1 1 calc R U . . .
H9B H 0.063616 0.604366 0.490583 0.060 Uiso 1 1 calc R U . . .
H9C H 0.165263 0.685087 0.493214 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4861(4) 0.7507(9) 0.4028(2) 0.0226(11) Uani 1 1 d . . . . .
H10 H 0.467196 0.891694 0.391907 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5792(4) 0.7087(9) 0.4235(2) 0.0243(12) Uani 1 1 d . . . . .
H11 H 0.623005 0.818131 0.426319 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6072(4) 0.5041(9) 0.4400(2) 0.0273(13) Uani 1 1 d . . . . .
H12 H 0.670675 0.470162 0.454331 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5414(4) 0.3503(9) 0.4354(3) 0.0274(12) Uani 1 1 d . . . . .
H13 H 0.558892 0.208956 0.447229 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4503(4) 0.4038(8) 0.4135(2) 0.0220(11) Uani 1 1 d . . . . .
H14 H 0.405546 0.296002 0.409348 0.026 Uiso 1 1 calc R U . . .


_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 Cl1 2.2118(16) . ?
Ni1 N1 1.942(4) . ?
Ni1 C1 2.017(6) . ?
Ni1 C2 1.974(6) . ?
Ni1 C3 2.044(6) . ?
Si1 C1 1.879(6) . ?
Si1 C4 1.874(6) . ?
Si1 C5 1.869(6) . ?
Si1 C6 1.854(6) . ?
Si2 C3 1.861(6) . ?
Si2 C7 1.865(7) . ?
Si2 C8 1.875(6) . ?
Si2 C9 1.853(7) . ?
N1 C10 1.337(7) . ?
N1 C14 1.354(7) . ?
C1 H1 1.02(6) . ?
C1 C2 1.402(8) . ?
C2 H2 1.01(5) . ?
C2 C3 1.423(8) . ?
C3 H3 1.01(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(8) . ?
C14 H14 0.9500 . ?

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
N1 Ni1 Cl1 95.41(13) . . ?
N1 Ni1 C1 93.7(2) . . ?
N1 Ni1 C2 127.4(2) . . ?
N1 Ni1 C3 168.3(2) . . ?
C1 Ni1 Cl1 165.13(18) . . ?
C1 Ni1 C3 74.8(2) . . ?
C2 Ni1 Cl1 135.26(18) . . ?
C2 Ni1 C1 41.1(2) . . ?
C2 Ni1 C3 41.4(2) . . ?
C3 Ni1 Cl1 96.29(18) . . ?
C4 Si1 C1 115.1(3) . . ?
C5 Si1 C1 109.1(3) . . ?
C5 Si1 C4 109.4(3) . . ?
C6 Si1 C1 105.3(3) . . ?
C6 Si1 C4 107.8(3) . . ?
C6 Si1 C5 110.0(3) . . ?
C3 Si2 C7 108.5(3) . . ?
C3 Si2 C8 107.6(3) . . ?
C7 Si2 C8 109.7(3) . . ?
C9 Si2 C3 111.0(3) . . ?
C9 Si2 C7 110.4(3) . . ?
C9 Si2 C8 109.5(3) . . ?
C10 N1 Ni1 121.7(4) . . ?
C10 N1 C14 117.0(5) . . ?
C14 N1 Ni1 121.3(4) . . ?
Ni1 C1 H1 116(3) . . ?
Si1 C1 Ni1 104.6(3) . . ?
Si1 C1 H1 113(3) . . ?
C2 C1 Ni1 67.8(3) . . ?
C2 C1 Si1 132.3(5) . . ?
C2 C1 H1 112(3) . . ?
Ni1 C2 H2 114(3) . . ?
C1 C2 Ni1 71.1(3) . . ?
C1 C2 H2 117(3) . . ?
C1 C2 C3 121.6(5) . . ?
C3 C2 Ni1 71.9(3) . . ?
C3 C2 H2 119(3) . . ?
Ni1 C3 H3 94(3) . . ?
Si2 C3 Ni1 121.6(3) . . ?
Si2 C3 H3 125(3) . . ?
C2 C3 Ni1 66.6(3) . . ?
C2 C3 Si2 121.5(4) . . ?
C2 C3 H3 110(3) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10 118.3 . . ?
N1 C10 C11 123.4(5) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.6(5) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 H13 120.4 . . ?
N1 C14 C13 123.0(5) . . ?
N1 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?

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 N1 C10 C11 179.1(4) . . . . ?
Ni1 N1 C14 C13 -178.0(4) . . . . ?
Ni1 C1 C2 C3 53.5(5) . . . . ?
Ni1 C2 C3 Si2 -113.9(4) . . . . ?
Si1 C1 C2 Ni1 -89.8(5) . . . . ?
Si1 C1 C2 C3 -36.3(9) . . . . ?
N1 C10 C11 C12 -0.5(7) . . . . ?
C1 C2 C3 Ni1 -53.1(5) . . . . ?
C1 C2 C3 Si2 -167.0(4) . . . . ?
C4 Si1 C1 Ni1 -23.8(4) . . . . ?
C4 Si1 C1 C2 49.3(7) . . . . ?
C5 Si1 C1 Ni1 -147.2(3) . . . . ?
C5 Si1 C1 C2 -74.1(6) . . . . ?
C6 Si1 C1 Ni1 94.8(3) . . . . ?
C6 Si1 C1 C2 167.9(6) . . . . ?
C7 Si2 C3 Ni1 90.6(4) . . . . ?
C7 Si2 C3 C2 170.9(5) . . . . ?
C8 Si2 C3 Ni1 -150.7(3) . . . . ?
C8 Si2 C3 C2 -70.4(5) . . . . ?
C9 Si2 C3 Ni1 -31.0(5) . . . . ?
C9 Si2 C3 C2 49.3(5) . . . . ?
C10 N1 C14 C13 0.9(7) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C12 C13 C14 N1 -1.5(8) . . . . ?
C14 N1 C10 C11 0.2(7) . . . . ?

_olex2_date_sample_data_collection 2024-04-26
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.768
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_hpd-282_auto
_database_code_depnum_ccdc_archive 'CCDC 2392374'
loop_
_audit_author_name
_audit_author_address
'Nathan D. Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
'1,3-bis(trimethylsilyl)allylnickel(II) chloride'
_chemical_formula_moiety         'C9 H21 Cl Ni Si2'
_chemical_formula_sum            'C9 H21 Cl Ni Si2'
_chemical_formula_weight         279.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         C9H21ClNiSi2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.2117(3)
_cell_length_b                   23.0985(4)
_cell_length_c                   11.3080(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.568(2)
_cell_angle_gamma                90
_cell_volume                     2878.80(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7732
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.5970
_cell_measurement_theta_min      3.7940
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    4.936
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 15 0 0.0334
0 -15 0 0.0494
7 1 0 0.0933
-7 -1 0 0.0763
1 -5 7 0.0774
1 0 -7 0.0697

_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.083
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.3644 14.9704 -0.0236 0.9821 0.1826 -0.0460
0.3644 -14.9704 0.0236 -0.9821 -0.1826 0.0460
7.1214 1.4975 -0.0305 -0.0042 0.0299 -0.9995
-7.1214 -1.4975 0.0305 0.0042 -0.0299 0.9995
0.7754 -5.4421 6.5341 -0.2250 -0.9384 -0.2621
0.9063 -0.1623 -7.3298 -0.1820 0.9794 0.0877

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13670
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.606
_diffrn_reflns_theta_min         3.827
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3012
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -39.00   1.00    1.00    --  -35.92-178.00  30.00   69
  2  ω   -105.00  33.00   1.00    1.00    --  -35.92   0.00-120.00  138
  3  ω      6.00  75.00   1.00    1.00    --   35.92 -99.00 -90.00   69
  4  ω     58.00 109.00   1.00    1.00    --   35.92-178.00-180.00   51
  5  ω      6.00  75.00   1.00    1.00    --   35.92 -99.00  60.00   69
  6  ω    -31.00  53.00   1.00    1.00    --   35.92 -57.00 -60.00   84
  7  ω     58.00 109.00   1.00    1.00    --   35.92-178.00  90.00   51
  8  ω     58.00 109.00   1.00    1.00    --   35.92-178.00 120.00   51
  9  ω     87.00 178.00   1.00    2.00    --  108.40  30.00  90.00   91
 10  ω     38.00 109.00   1.00    2.00    --  108.40-111.00 120.00   71
 11  ω     42.00 126.00   1.00    2.00    --  108.40 -61.00 -30.00   84
 12  ω     37.00 147.00   1.00    2.00    --  108.40 -15.00 -60.00  110
 13  ω     38.00 109.00   1.00    2.00    --  108.40-111.00   0.00   71
 14  ω     39.00 107.00   1.00    2.00    --  108.40 -94.00 -60.00   68
 15  ω    103.00 176.00   1.00    2.00    --  108.40  77.00 150.00   73
 16  ω     61.00 146.00   1.00    2.00    --  108.40 178.00   0.00   85
 17  ω    103.00 176.00   1.00    2.00    --  108.40  77.00 120.00   73
 18  ω   -103.00 -19.00   1.00    1.00    --  -35.92 -57.00 120.00   84
 19  ω   -103.00 -19.00   1.00    1.00    --  -35.92 -57.00-180.00   84
 20  ω   -105.00 -17.00   1.00    1.00    --  -35.92 -38.00-180.00   88
 21  ω    -53.00  31.00   1.00    1.00    --  -35.92  57.00-120.00   84
 22  ω   -105.00 -17.00   1.00    1.00    --  -35.92 -38.00-120.00   88
 23  ω     19.00 103.00   1.00    1.00    --   35.92  57.00   0.00   84
 24  ω     19.00 103.00   1.00    1.00    --   35.92  57.00  90.00   84
 25  ω     91.00 177.00   1.00    2.00    --  108.40  45.00  30.00   86
 26  ω     42.00 126.00   1.00    2.00    --  108.40 -61.00  90.00   84
 27  ω     70.00 116.00   1.00    2.00    --  108.40  15.00 -90.00   46
 28  ω     70.00 178.00   1.00    2.00    --  108.40  15.00   0.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0142296000
_diffrn_orient_matrix_UB_12      0.0652912000
_diffrn_orient_matrix_UB_13      0.0216314000
_diffrn_orient_matrix_UB_21      0.0010939000
_diffrn_orient_matrix_UB_22      0.0120136000
_diffrn_orient_matrix_UB_23      -0.1337450000
_diffrn_orient_matrix_UB_31      -0.1391137000
_diffrn_orient_matrix_UB_32      -0.0065068000
_diffrn_orient_matrix_UB_33      -0.0290245000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2494
_reflns_number_total             2794
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.094
_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)+(0.0428P)²+3.8038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          
'Disorder in one of the bridging chloride ligands and the allyl are modeled over two positions without restraint.'
_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. Others
 Sof(Cl1)=0.5*(1-FVAR(2))
 Sof(Cl1A)=0.5*FVAR(2)
 Sof(H3B)=Sof(Si2A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=Sof(H6AC)=1-FVAR(2)
 Sof(H3A)=Sof(Si1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C3(H3A), C3(H3B), C1(H1), C2A(H2A)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1A(H1A)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,
 H6AB,H6AC)
;
_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 0.62988(4) 0.44909(2) 0.40038(3) 0.04107(15) Uani 1 1 d . . . . .
Cl2 Cl 0.750000 0.51608(3) 0.500000 0.0535(2) Uani 1 2 d S T P A .
Si2 Si 0.53704(6) 0.56659(3) 0.22521(6) 0.04281(18) Uani 1 1 d . . . . .
C3 C 0.5019(3) 0.50251(11) 0.3106(3) 0.0561(7) Uani 1 1 d . . . . .
H3A H 0.430515 0.507995 0.350992 0.067 Uiso 0.708(8) 1 calc R . . A 1
H3B H 0.470983 0.521279 0.378717 0.067 Uiso 0.292(8) 1 calc R . . A 2
C7 C 0.3934(3) 0.58637(15) 0.1219(3) 0.0693(9) Uani 1 1 d . . . . .
H7A H 0.369924 0.555003 0.063969 0.104 Uiso 1 1 calc GR . . . .
H7B H 0.405776 0.622019 0.078756 0.104 Uiso 1 1 calc GR . . . .
H7C H 0.329113 0.592470 0.168749 0.104 Uiso 1 1 calc GR . . . .
C8 C 0.6578(3) 0.55114(14) 0.1365(3) 0.0688(8) Uani 1 1 d . . . . .
H8A H 0.731932 0.539017 0.190967 0.103 Uiso 1 1 calc GR . . . .
H8B H 0.674301 0.586142 0.093269 0.103 Uiso 1 1 calc GR . . . .
H8C H 0.630762 0.520128 0.078674 0.103 Uiso 1 1 calc GR . . . .
C9 C 0.5824(3) 0.62813(11) 0.3301(2) 0.0621(8) Uani 1 1 d . . . . .
H9A H 0.519596 0.634650 0.378529 0.093 Uiso 1 1 calc GR . . . .
H9B H 0.592044 0.663121 0.283721 0.093 Uiso 1 1 calc GR . . . .
H9C H 0.659431 0.619016 0.383143 0.093 Uiso 1 1 calc GR . . . .
Cl1A Cl 0.750000 0.3801(3) 0.500000 0.037(6) Uani 0.31(6) 2 d S T P A 1
Si1 Si 0.5113(8) 0.3240(3) 0.2609(6) 0.0551(13) Uani 0.708(8) 1 d . . . A 1
C1 C 0.4848(4) 0.39661(16) 0.3236(4) 0.0445(12) Uani 0.708(8) 1 d . . . A 1
H1 H 0.411610 0.399248 0.362367 0.053 Uiso 0.708(8) 1 calc R . . A 1
C2 C 0.5042(3) 0.44579(17) 0.2514(4) 0.0411(12) Uani 0.708(8) 1 d . . . A 1
H2 H 0.517579 0.441957 0.171251 0.049 Uiso 0.708(8) 1 calc R . . A 1
C4 C 0.5142(9) 0.2700(2) 0.4006(6) 0.077(2) Uani 0.708(8) 1 d . . . A 1
H4A H 0.436081 0.271696 0.427616 0.115 Uiso 0.708(8) 1 calc GR . . A 1
H4B H 0.579170 0.281566 0.466743 0.115 Uiso 0.708(8) 1 calc GR . . A 1
H4C H 0.528896 0.230386 0.375759 0.115 Uiso 0.708(8) 1 calc GR . . A 1
C5 C 0.6388(15) 0.3145(5) 0.1960(13) 0.065(2) Uani 0.708(8) 1 d . . . A 1
H5A H 0.711798 0.323361 0.255318 0.098 Uiso 0.708(8) 1 calc GR . . A 1
H5B H 0.634210 0.340393 0.126757 0.098 Uiso 0.708(8) 1 calc GR . . A 1
H5C H 0.642348 0.274220 0.169406 0.098 Uiso 0.708(8) 1 calc GR . . A 1
C6 C 0.3680(12) 0.3067(6) 0.1459(17) 0.064(4) Uani 0.708(8) 1 d . . . A 1
H6A H 0.296211 0.316803 0.179628 0.096 Uiso 0.708(8) 1 calc GR . . A 1
H6B H 0.366337 0.265344 0.126744 0.096 Uiso 0.708(8) 1 calc GR . . A 1
H6C H 0.368192 0.329255 0.072469 0.096 Uiso 0.708(8) 1 calc GR . . A 1
Cl1 Cl 0.7148(15) 0.3855(5) 0.5387(19) 0.058(3) Uani 0.34(3) 1 d . . . A 2
Si2A Si 0.4967(17) 0.3205(7) 0.2732(14) 0.0360(14) Uani 0.292(8) 1 d . . . A 2
C1A C 0.5351(10) 0.4080(4) 0.2603(10) 0.050(3) Uani 0.292(8) 1 d . . . A 2
H1A H 0.593778 0.421829 0.216206 0.060 Uiso 0.292(8) 1 calc R . . A 2
C2A C 0.4670(8) 0.4459(3) 0.3224(8) 0.036(2) Uani 0.292(8) 1 d . . . A 2
H2A H 0.397958 0.433519 0.361296 0.043 Uiso 0.292(8) 1 calc R . . A 2
C4A C 0.502(2) 0.2946(7) 0.3922(15) 0.078(5) Uani 0.292(8) 1 d . . . A 2
H4AA H 0.584509 0.298615 0.438896 0.117 Uiso 0.292(8) 1 calc GR . . A 2
H4AB H 0.481159 0.253423 0.383223 0.117 Uiso 0.292(8) 1 calc GR . . A 2
H4AC H 0.444663 0.314287 0.434091 0.117 Uiso 0.292(8) 1 calc GR . . A 2
C5A C 0.647(4) 0.2981(13) 0.198(3) 0.075(8) Uani 0.292(8) 1 d . . . A 2
H5AA H 0.720916 0.305231 0.257116 0.113 Uiso 0.292(8) 1 calc GR . . A 2
H5AB H 0.647445 0.321576 0.126343 0.113 Uiso 0.292(8) 1 calc GR . . A 2
H5AC H 0.641784 0.257037 0.176482 0.113 Uiso 0.292(8) 1 calc GR . . A 2
C6A C 0.365(4) 0.3060(12) 0.166(4) 0.057(7) Uani 0.292(8) 1 d . . . A 2
H6AA H 0.294006 0.306438 0.205358 0.086 Uiso 0.292(8) 1 calc GR . . A 2
H6AB H 0.372214 0.267796 0.130205 0.086 Uiso 0.292(8) 1 calc GR . . A 2
H6AC H 0.355426 0.335587 0.102950 0.086 Uiso 0.292(8) 1 calc GR . . 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 Cl2 2.2182(7) . ?
Ni1 C3 2.019(3) . ?
Ni1 Cl1A 2.251(5) . ?
Ni1 C1 2.086(3) . ?
Ni1 Cl1 2.228(4) . ?
Ni1 Cl1 2.285(5) 2_656 ?
Ni1 C2A 1.878(8) . ?
Si2 C3 1.849(3) . ?
Si2 C7 1.864(3) . ?
Si2 C8 1.861(3) . ?
Si2 C9 1.861(3) . ?
C3 H3A 1.0000 . ?
C3 H3B 1.0000 . ?
C3 C2 1.473(5) . ?
C3 C2A 1.379(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Si1 C1 1.866(9) . ?
Si1 C4 2.009(8) . ?
Si1 C5 1.736(17) . ?
Si1 C6 1.914(16) . ?
C1 H1 1.0000 . ?
C1 C2 1.439(6) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Cl1 Cl1 1.28(6) 2_656 ?
Si2A C1A 2.077(19) . ?
Si2A C4A 1.46(2) . ?
Si2A C5A 2.08(5) . ?
Si2A C6A 1.76(4) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.427(16) . ?
C2A H2A 1.0000 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 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
Cl2 Ni1 Cl1A 89.30(12) . . ?
Cl2 Ni1 Cl1 87.8(3) . . ?
Cl2 Ni1 Cl1 86.4(2) . 2_656 ?
C3 Ni1 Cl2 97.95(8) . . ?
C3 Ni1 Cl1A 171.52(13) . . ?
C3 Ni1 C1 73.61(13) . . ?
C3 Ni1 Cl1 167.4(6) . 2_656 ?
C3 Ni1 Cl1 158.2(7) . . ?
Cl1A Ni1 Cl1 16.5(8) . 2_656 ?
C1 Ni1 Cl2 166.21(13) . . ?
C1 Ni1 Cl1A 98.41(15) . . ?
C1 Ni1 Cl1 104.2(4) . 2_656 ?
Cl1 Ni1 Cl1 33.0(15) . 2_656 ?
C2A Ni1 Cl2 135.5(2) . . ?
C2A Ni1 C3 41.2(2) . . ?
C2A Ni1 Cl1 123.9(4) . . ?
C2A Ni1 Cl1 137.5(4) . 2_656 ?
Ni1 Cl2 Ni1 91.54(3) 2_656 . ?
C3 Si2 C7 106.33(14) . . ?
C3 Si2 C8 111.93(15) . . ?
C3 Si2 C9 109.78(13) . . ?
C8 Si2 C7 109.84(16) . . ?
C9 Si2 C7 108.40(14) . . ?
C9 Si2 C8 110.42(16) . . ?
Ni1 C3 H3A 113.7 . . ?
Ni1 C3 H3B 101.1 . . ?
Si2 C3 Ni1 123.51(15) . . ?
Si2 C3 H3A 113.7 . . ?
Si2 C3 H3B 101.1 . . ?
C2 C3 Ni1 67.36(17) . . ?
C2 C3 Si2 116.9(3) . . ?
C2 C3 H3A 113.7 . . ?
C2A C3 Ni1 63.9(3) . . ?
C2A C3 Si2 154.4(4) . . ?
C2A C3 H3B 101.1 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Ni1 Cl1A Ni1 89.9(2) 2_656 . ?
C1 Si1 C4 103.9(4) . . ?
C1 Si1 C6 105.9(7) . . ?
C5 Si1 C1 118.4(6) . . ?
C5 Si1 C4 110.9(7) . . ?
C5 Si1 C6 109.9(9) . . ?
C6 Si1 C4 107.2(6) . . ?
Ni1 C1 H1 115.0 . . ?
Si1 C1 Ni1 120.9(3) . . ?
Si1 C1 H1 115.0 . . ?
C2 C1 Ni1 65.76(18) . . ?
C2 C1 Si1 116.3(4) . . ?
C2 C1 H1 115.0 . . ?
C3 C2 H2 122.3 . . ?
C1 C2 C3 115.3(4) . . ?
C1 C2 H2 122.3 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
Ni1 Cl1 Ni1 89.54(12) . 2_656 ?
Cl1 Cl1 Ni1 76.0(9) 2_656 . ?
C1A Si2A C5A 91.1(11) . . ?
C4A Si2A C1A 119.3(12) . . ?
C4A Si2A C5A 111.8(17) . . ?
C4A Si2A C6A 116.3(18) . . ?
C6A Si2A C1A 107.2(13) . . ?
C6A Si2A C5A 108(2) . . ?
Si2A C1A H1A 122.4 . . ?
C2A C1A Si2A 115.1(11) . . ?
C2A C1A H1A 122.4 . . ?
Ni1 C2A H2A 124.7 . . ?
C3 C2A Ni1 74.9(4) . . ?
C3 C2A C1A 110.3(9) . . ?
C3 C2A H2A 124.7 . . ?
C1A C2A Ni1 72.2(5) . . ?
C1A C2A H2A 124.7 . . ?
Si2A C4A H4AA 109.5 . . ?
Si2A C4A H4AB 109.5 . . ?
Si2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2A C6A H6AA 109.5 . . ?
Si2A C6A H6AB 109.5 . . ?
Si2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.196
_oxdiff_exptl_absorpt_empirical_full_min 0.828
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
