# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Ph2Si(m-Pz)2SiPh2
_database_code_depnum_ccdc_archive 'CCDC 1990818'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H34 N4 Si2'
_chemical_formula_moiety         'C34 H34 N4 Si2'
_chemical_formula_weight         554.84
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.379(3)
_cell_length_b                   9.789(2)
_cell_length_c                   14.974(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.172(4)
_cell_angle_gamma                90.0000
_cell_volume                     1468.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3495
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    203
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588.00
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.985

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      203
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            11741
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3277
_reflns_number_gt                2732
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1245
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3277
_refine_ls_number_parameters     181
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0592P)²+1.0479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Si1 Si 0.39382(5) 0.04435(5) -0.02634(4) 0.02137(16) Uani 1 1 d . . . . .
N1 N 0.38438(15) -0.05300(16) 0.08737(11) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.50633(15) -0.11808(16) 0.11655(11) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.3046(2) -0.0992(2) 0.13864(14) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.3745(2) -0.1952(2) 0.20081(14) 0.0316(5) Uani 1 1 d . . . . .
H2 H 0.343265 -0.243942 0.245071 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4999(2) -0.2049(2) 0.18442(13) 0.0277(4) Uani 1 1 d . . . . .
C4 C 0.1645(2) -0.0493(3) 0.12352(17) 0.0404(6) Uani 1 1 d . . . . .
H4A H 0.123267 -0.094107 0.166812 0.048 Uiso 1 1 calc R U . . .
H4B H 0.165046 0.048677 0.133205 0.048 Uiso 1 1 calc R U . . .
H4C H 0.114262 -0.070151 0.060735 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6142(2) -0.2953(2) 0.23095(16) 0.0394(5) Uani 1 1 d . . . . .
H5A H 0.589234 -0.349908 0.277819 0.047 Uiso 1 1 calc R U . . .
H5B H 0.636329 -0.354966 0.185434 0.047 Uiso 1 1 calc R U . . .
H5C H 0.691054 -0.239436 0.259750 0.047 Uiso 1 1 calc R U . . .
C6 C 0.33063(19) 0.21561(19) 0.00102(13) 0.0231(4) Uani 1 1 d . . . . .
C7 C 0.4183(2) 0.3200(2) 0.04038(16) 0.0363(5) Uani 1 1 d . . . . .
H7 H 0.510635 0.305392 0.051597 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3730(3) 0.4450(2) 0.06347(19) 0.0447(6) Uani 1 1 d . . . . .
H8 H 0.434478 0.513615 0.089959 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2382(3) 0.4687(2) 0.04769(18) 0.0442(6) Uani 1 1 d . . . . .
H9 H 0.207357 0.552978 0.063898 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1490(2) 0.3681(2) 0.00804(18) 0.0418(6) Uani 1 1 d . . . . .
H10 H 0.056823 0.384073 -0.003472 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1946(2) 0.2430(2) -0.01508(15) 0.0329(5) Uani 1 1 d . . . . .
H11 H 0.132447 0.175276 -0.042179 0.039 Uiso 1 1 calc R U . . .
C12 C 0.25779(19) -0.05458(19) -0.10988(13) 0.0237(4) Uani 1 1 d . . . . .
C13 C 0.1931(2) -0.0033(2) -0.19669(15) 0.0331(5) Uani 1 1 d . . . . .
H13 H 0.220411 0.081096 -0.215415 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0893(2) -0.0735(3) -0.25646(16) 0.0397(6) Uani 1 1 d . . . . .
H14 H 0.046592 -0.035565 -0.314303 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0487(2) -0.1980(3) -0.23148(17) 0.0418(6) Uani 1 1 d . . . . .
H15 H -0.023176 -0.244357 -0.271157 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1146(3) -0.2542(3) -0.14750(18) 0.0474(6) Uani 1 1 d . . . . .
H16 H 0.090179 -0.341257 -0.131118 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2166(2) -0.1831(2) -0.08706(15) 0.0351(5) Uani 1 1 d . . . . .
H17 H 0.258993 -0.222126 -0.029503 0.042 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Si1 C6 1.884(2) . ?
Si1 C12 1.8899(19) . ?
Si1 N1 1.9759(17) . ?
Si1 N2 2.0377(17) 3_655 ?
Si1 Si1 2.3073(11) 3_655 ?
N1 C1 1.346(2) . ?
N1 N2 1.382(2) . ?
N2 C3 1.340(2) . ?
C1 C2 1.387(3) . ?
C1 C4 1.494(3) . ?
C2 C3 1.390(3) . ?
C2 H2 0.9400 . ?
C3 C5 1.497(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.392(3) . ?
C6 C11 1.394(3) . ?
C7 C8 1.386(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.376(4) . ?
C8 H8 0.9400 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 C13 1.391(3) . ?
C12 C17 1.400(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.373(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9400 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?

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
C6 Si1 C12 110.95(8) . . ?
C6 Si1 N1 98.23(8) . . ?
C12 Si1 N1 97.26(8) . . ?
C6 Si1 N2 95.47(8) . 3_655 ?
C12 Si1 N2 99.44(8) . 3_655 ?
N1 Si1 N2 152.95(7) . 3_655 ?
C6 Si1 Si1 128.05(7) . 3_655 ?
C12 Si1 Si1 120.98(7) . 3_655 ?
N1 Si1 Si1 77.43(5) . 3_655 ?
N2 Si1 Si1 75.75(5) 3_655 3_655 ?
C1 N1 N2 108.29(15) . . ?
C1 N1 Si1 146.12(14) . . ?
N2 N1 Si1 104.30(11) . . ?
C3 N2 N1 108.00(15) . . ?
C3 N2 Si1 149.59(14) . 3_655 ?
N1 N2 Si1 102.11(11) . 3_655 ?
N1 C1 C2 108.63(18) . . ?
N1 C1 C4 121.55(19) . . ?
C2 C1 C4 129.82(19) . . ?
C1 C2 C3 106.07(18) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
N2 C3 C2 109.00(18) . . ?
N2 C3 C5 122.48(19) . . ?
C2 C3 C5 128.52(19) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 116.85(18) . . ?
C7 C6 Si1 121.28(15) . . ?
C11 C6 Si1 121.85(15) . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 121.5(2) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C13 C12 C17 116.66(18) . . ?
C13 C12 Si1 121.87(15) . . ?
C17 C12 Si1 121.47(15) . . ?
C14 C13 C12 121.8(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.2(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?

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 N1 N2 C3 0.9(2) . . . . ?
Si1 N1 N2 C3 -169.71(13) . . . . ?
C1 N1 N2 Si1 176.52(12) . . . 3_655 ?
Si1 N1 N2 Si1 5.94(11) . . . 3_655 ?
N2 N1 C1 C2 -0.4(2) . . . . ?
Si1 N1 C1 C2 163.03(19) . . . . ?
N2 N1 C1 C4 -179.47(18) . . . . ?
Si1 N1 C1 C4 -16.0(4) . . . . ?
N1 C1 C2 C3 -0.1(2) . . . . ?
C4 C1 C2 C3 178.8(2) . . . . ?
N1 N2 C3 C2 -1.0(2) . . . . ?
Si1 N2 C3 C2 -172.5(2) 3_655 . . . ?
N1 N2 C3 C5 178.59(18) . . . . ?
Si1 N2 C3 C5 7.0(4) 3_655 . . . ?
C1 C2 C3 N2 0.7(2) . . . . ?
C1 C2 C3 C5 -178.8(2) . . . . ?
C12 Si1 C6 C7 -162.87(17) . . . . ?
N1 Si1 C6 C7 96.05(18) . . . . ?
N2 Si1 C6 C7 -60.57(18) 3_655 . . . ?
Si1 Si1 C6 C7 15.6(2) 3_655 . . . ?
C12 Si1 C6 C11 18.61(19) . . . . ?
N1 Si1 C6 C11 -82.47(17) . . . . ?
N2 Si1 C6 C11 120.92(17) 3_655 . . . ?
Si1 Si1 C6 C11 -162.91(14) 3_655 . . . ?
C11 C6 C7 C8 0.6(3) . . . . ?
Si1 C6 C7 C8 -177.94(19) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C6 0.0(4) . . . . ?
C7 C6 C11 C10 -0.7(3) . . . . ?
Si1 C6 C11 C10 177.91(17) . . . . ?
C6 Si1 C12 C13 58.29(19) . . . . ?
N1 Si1 C12 C13 160.02(17) . . . . ?
N2 Si1 C12 C13 -41.34(18) 3_655 . . . ?
Si1 Si1 C12 C13 -120.32(16) 3_655 . . . ?
C6 Si1 C12 C17 -121.33(17) . . . . ?
N1 Si1 C12 C17 -19.60(18) . . . . ?
N2 Si1 C12 C17 139.04(17) 3_655 . . . ?
Si1 Si1 C12 C17 60.07(19) 3_655 . . . ?
C17 C12 C13 C14 2.4(3) . . . . ?
Si1 C12 C13 C14 -177.20(17) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C13 C14 C15 C16 -1.8(4) . . . . ?
C14 C15 C16 C17 3.0(4) . . . . ?
C15 C16 C17 C12 -1.5(4) . . . . ?
C13 C12 C17 C16 -1.2(3) . . . . ?
Si1 C12 C17 C16 178.42(19) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_(NHC)Ni(Ph2Si(Pz)2SiPh2)
_database_code_depnum_ccdc_archive 'CCDC 1990820'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C43 H50 N6 Ni Si2'
_chemical_formula_moiety         'C43 H50 N6 Ni Si2'
_chemical_formula_weight         765.78
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.583(3)
_cell_length_b                   14.712(4)
_cell_length_c                   23.855(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.977(4)
_cell_angle_gamma                90.0000
_cell_volume                     4015.4(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5066
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    198
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624.00
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.944

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      198
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            32773
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_av_R_equivalents  0.1216
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9151
_reflns_number_gt                5634
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1600
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9151
_refine_ls_number_parameters     469
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0754P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.27009(4) 0.35394(3) 0.49305(2) 0.03146(16) Uani 1 1 d . . . . .
Si1 Si 0.30519(10) 0.26662(8) 0.57228(5) 0.0343(3) Uani 1 1 d . . . . .
Si2 Si 0.26911(10) 0.23395(8) 0.44073(5) 0.0338(3) Uani 1 1 d . . . . .
N1 N 0.2949(3) 0.3933(2) 0.60383(13) 0.0340(7) Uani 1 1 d . . . . .
N2 N 0.2742(3) 0.4409(2) 0.55374(13) 0.0345(8) Uani 1 1 d . . . . .
N3 N 0.3185(3) 0.1335(2) 0.53776(14) 0.0342(8) Uani 1 1 d . . . . .
N4 N 0.3114(3) 0.1298(2) 0.48028(14) 0.0361(8) Uani 1 1 d . . . . .
N5 N 0.3101(3) 0.4644(2) 0.39270(13) 0.0323(7) Uani 1 1 d . . . . .
N6 N 0.1301(3) 0.4612(2) 0.40252(14) 0.0359(8) Uani 1 1 d . . . . .
C1 C 0.3023(3) 0.4521(3) 0.64744(17) 0.0344(9) Uani 1 1 d . . . . .
C2 C 0.2848(3) 0.5388(3) 0.62533(18) 0.0367(9) Uani 1 1 d . . . . .
H2 H 0.284294 0.593851 0.646137 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2681(3) 0.5295(3) 0.56702(18) 0.0351(9) Uani 1 1 d . . . . .
C4 C 0.3271(4) 0.4210(3) 0.70773(17) 0.0491(11) Uani 1 1 d . . . . .
H4A H 0.328992 0.473608 0.733032 0.059 Uiso 1 1 calc R U . . .
H4B H 0.265759 0.378893 0.715250 0.059 Uiso 1 1 calc R U . . .
H4C H 0.402937 0.390001 0.714467 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2477(4) 0.6013(3) 0.52129(19) 0.0466(11) Uani 1 1 d . . . . .
H5A H 0.245888 0.661387 0.538856 0.056 Uiso 1 1 calc R U . . .
H5B H 0.311027 0.599219 0.498465 0.056 Uiso 1 1 calc R U . . .
H5C H 0.172905 0.589853 0.496871 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3272(4) 0.0425(3) 0.46397(18) 0.0398(10) Uani 1 1 d . . . . .
C7 C 0.3423(4) -0.0101(3) 0.51238(19) 0.0440(11) Uani 1 1 d . . . . .
H7 H 0.354163 -0.073965 0.514337 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3369(4) 0.0475(3) 0.55738(18) 0.0389(10) Uani 1 1 d . . . . .
C9 C 0.3232(5) 0.0137(3) 0.4039(2) 0.0585(13) Uani 1 1 d . . . . .
H9A H 0.336883 -0.051942 0.402440 0.070 Uiso 1 1 calc R U . . .
H9B H 0.246334 0.028120 0.382294 0.070 Uiso 1 1 calc R U . . .
H9C H 0.383863 0.045961 0.387364 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3492(4) 0.0251(3) 0.61901(19) 0.0498(12) Uani 1 1 d . . . . .
H10A H 0.361865 -0.040371 0.624294 0.060 Uiso 1 1 calc R U . . .
H10B H 0.416011 0.058237 0.639702 0.060 Uiso 1 1 calc R U . . .
H10C H 0.277838 0.042827 0.633536 0.060 Uiso 1 1 calc R U . . .
C11 C 0.2365(3) 0.4301(3) 0.42650(16) 0.0324(9) Uani 1 1 d . . . . .
C12 C 0.1372(4) 0.5145(3) 0.35445(17) 0.0380(10) Uani 1 1 d . . . . .
C13 C 0.2505(4) 0.5158(2) 0.34806(17) 0.0356(9) Uani 1 1 d . . . . .
C14 C 0.0332(4) 0.5568(3) 0.3191(2) 0.0545(12) Uani 1 1 d . . . . .
H14A H 0.058341 0.613198 0.301909 0.065 Uiso 1 1 calc R U . . .
H14B H -0.023684 0.574034 0.344227 0.065 Uiso 1 1 calc R U . . .
C15 C -0.0271(5) 0.4966(4) 0.2727(2) 0.0824(18) Uani 1 1 d . . . . .
H15A H -0.094040 0.528979 0.251497 0.099 Uiso 1 1 calc R U . . .
H15B H 0.027770 0.480442 0.246892 0.099 Uiso 1 1 calc R U . . .
H15C H -0.054382 0.441217 0.289276 0.099 Uiso 1 1 calc R U . . .
C16 C 0.3104(4) 0.5586(3) 0.30342(18) 0.0454(11) Uani 1 1 d . . . . .
H16A H 0.383252 0.587907 0.322101 0.054 Uiso 1 1 calc R U . . .
H16B H 0.259201 0.606814 0.284231 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3407(5) 0.4923(3) 0.2586(2) 0.0623(14) Uani 1 1 d . . . . .
H17A H 0.379446 0.525235 0.231009 0.075 Uiso 1 1 calc R U . . .
H17B H 0.393207 0.445093 0.276930 0.075 Uiso 1 1 calc R U . . .
H17C H 0.268961 0.464030 0.239001 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4366(3) 0.4557(3) 0.40623(19) 0.0425(10) Uani 1 1 d . . . . .
H18A H 0.473082 0.484897 0.376490 0.051 Uiso 1 1 calc R U . . .
H18B H 0.464016 0.485056 0.442747 0.051 Uiso 1 1 calc R U . . .
H18C H 0.457888 0.391138 0.408563 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0245(4) 0.4442(3) 0.42662(19) 0.0509(12) Uani 1 1 d . . . . .
H19A H -0.042273 0.472584 0.402684 0.061 Uiso 1 1 calc R U . . .
H19B H 0.011433 0.378562 0.428542 0.061 Uiso 1 1 calc R U . . .
H19C H 0.033041 0.470108 0.464900 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1194(4) 0.2004(3) 0.40126(17) 0.0391(10) Uani 1 1 d . . . . .
C21 C 0.0571(4) 0.1280(3) 0.4202(2) 0.0521(12) Uani 1 1 d . . . . .
H21 H 0.092620 0.092982 0.451672 0.062 Uiso 1 1 calc R U . . .
C22 C -0.0543(4) 0.1063(4) 0.3945(2) 0.0589(13) Uani 1 1 d . . . . .
H22 H -0.093915 0.056479 0.408320 0.071 Uiso 1 1 calc R U . . .
C23 C -0.1091(4) 0.1562(4) 0.3488(2) 0.0580(13) Uani 1 1 d . . . . .
H23 H -0.186004 0.141176 0.331155 0.070 Uiso 1 1 calc R U . . .
C24 C -0.0503(4) 0.2278(4) 0.3295(2) 0.0564(13) Uani 1 1 d . . . . .
H24 H -0.087157 0.262612 0.298124 0.068 Uiso 1 1 calc R U . . .
C25 C 0.0620(4) 0.2502(3) 0.35497(18) 0.0456(11) Uani 1 1 d . . . . .
H25 H 0.100744 0.300145 0.340834 0.055 Uiso 1 1 calc R U . . .
C26 C 0.3792(3) 0.2307(2) 0.38914(17) 0.0334(9) Uani 1 1 d . . . . .
C27 C 0.3532(4) 0.2398(3) 0.33082(17) 0.0412(10) Uani 1 1 d . . . . .
H27 H 0.273771 0.245834 0.313776 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4390(4) 0.2404(3) 0.29657(19) 0.0490(12) Uani 1 1 d . . . . .
H28 H 0.418072 0.246806 0.256654 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5546(4) 0.2316(3) 0.3201(2) 0.0471(11) Uani 1 1 d . . . . .
H29 H 0.613646 0.231950 0.296554 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5842(4) 0.2224(3) 0.37793(19) 0.0433(11) Uani 1 1 d . . . . .
H30 H 0.663800 0.216173 0.394603 0.052 Uiso 1 1 calc R U . . .
C31 C 0.4973(4) 0.2222(2) 0.41168(18) 0.0380(10) Uani 1 1 d . . . . .
H31 H 0.518755 0.215995 0.451582 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4599(4) 0.2501(2) 0.61059(17) 0.0340(9) Uani 1 1 d . . . . .
C33 C 0.5507(4) 0.2689(3) 0.57960(18) 0.0421(10) Uani 1 1 d . . . . .
H33 H 0.531712 0.291586 0.542013 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6673(4) 0.2553(3) 0.6022(2) 0.0489(12) Uani 1 1 d . . . . .
H34 H 0.726613 0.268719 0.580083 0.059 Uiso 1 1 calc R U . . .
C35 C 0.6975(4) 0.2222(3) 0.6568(2) 0.0524(12) Uani 1 1 d . . . . .
H35 H 0.777075 0.211435 0.671990 0.063 Uiso 1 1 calc R U . . .
C36 C 0.6115(4) 0.2053(3) 0.6886(2) 0.0495(12) Uani 1 1 d . . . . .
H36 H 0.631741 0.183972 0.726465 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4950(4) 0.2191(3) 0.66620(18) 0.0415(10) Uani 1 1 d . . . . .
H37 H 0.436995 0.207029 0.689315 0.050 Uiso 1 1 calc R U . . .
C38 C 0.1802(4) 0.2198(3) 0.60710(19) 0.0400(10) Uani 1 1 d . . . . .
C39 C 0.1806(4) 0.2005(3) 0.6640(2) 0.0513(12) Uani 1 1 d . . . . .
H39 H 0.246783 0.217405 0.690746 0.062 Uiso 1 1 calc R U . . .
C40 C 0.0873(5) 0.1573(3) 0.6834(2) 0.0627(15) Uani 1 1 d . . . . .
H40 H 0.091692 0.144010 0.722603 0.075 Uiso 1 1 calc R U . . .
C41 C -0.0094(5) 0.1340(4) 0.6468(3) 0.0693(17) Uani 1 1 d . . . . .
H41 H -0.072416 0.103833 0.660100 0.083 Uiso 1 1 calc R U . . .
C42 C -0.0153(5) 0.1544(4) 0.5903(3) 0.0772(18) Uani 1 1 d . . . . .
H42 H -0.083291 0.139414 0.564268 0.093 Uiso 1 1 calc R U . . .
C43 C 0.0781(4) 0.1970(4) 0.5714(2) 0.0603(14) Uani 1 1 d . . . . .
H43 H 0.071890 0.211161 0.532211 0.072 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.927(3) . ?
Ni1 C11 1.932(4) . ?
Ni1 Si2 2.1608(13) . ?
Ni1 Si1 2.2690(13) . ?
Si1 C32 1.896(4) . ?
Si1 C38 1.907(4) . ?
Si1 N1 2.021(3) . ?
Si1 N3 2.139(3) . ?
Si2 N4 1.826(3) . ?
Si2 C20 1.904(4) . ?
Si2 C26 1.906(4) . ?
N1 C1 1.345(5) . ?
N1 N2 1.374(4) . ?
N2 C3 1.346(5) . ?
N3 C8 1.354(5) . ?
N3 N4 1.362(4) . ?
N4 C6 1.362(5) . ?
N5 C11 1.359(5) . ?
N5 C13 1.398(5) . ?
N5 C18 1.456(5) . ?
N6 C11 1.354(5) . ?
N6 C12 1.402(5) . ?
N6 C19 1.452(5) . ?
C1 C2 1.384(6) . ?
C1 C4 1.494(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C5 1.510(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 C7 1.378(6) . ?
C6 C9 1.488(6) . ?
C7 C8 1.377(6) . ?
C7 H7 0.9500 . ?
C8 C10 1.492(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.345(6) . ?
C12 C14 1.493(6) . ?
C13 C16 1.497(5) . ?
C14 C15 1.503(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.529(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.401(6) . ?
C20 C25 1.403(6) . ?
C21 C22 1.377(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.383(5) . ?
C26 C31 1.394(5) . ?
C27 C28 1.382(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.402(5) . ?
C32 C33 1.403(5) . ?
C33 C34 1.389(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.386(6) . ?
C38 C43 1.386(6) . ?
C39 C40 1.394(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.351(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(7) . ?
C42 H42 0.9500 . ?
C43 H43 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
N2 Ni1 C11 102.14(15) . . ?
N2 Ni1 Si2 166.79(10) . . ?
C11 Ni1 Si2 90.98(12) . . ?
N2 Ni1 Si1 76.70(10) . . ?
C11 Ni1 Si1 178.29(11) . . ?
Si2 Ni1 Si1 90.15(5) . . ?
C32 Si1 C38 117.95(19) . . ?
C32 Si1 N1 92.57(15) . . ?
C38 Si1 N1 94.47(16) . . ?
C32 Si1 N3 87.06(15) . . ?
C38 Si1 N3 86.69(15) . . ?
N1 Si1 N3 178.81(14) . . ?
C32 Si1 Ni1 120.46(13) . . ?
C38 Si1 Ni1 121.19(15) . . ?
N1 Si1 Ni1 76.98(10) . . ?
N3 Si1 Ni1 102.23(10) . . ?
N4 Si2 C20 100.86(17) . . ?
N4 Si2 C26 99.20(16) . . ?
C20 Si2 C26 108.88(18) . . ?
N4 Si2 Ni1 114.24(12) . . ?
C20 Si2 Ni1 114.80(14) . . ?
C26 Si2 Ni1 116.71(13) . . ?
C1 N1 N2 109.1(3) . . ?
C1 N1 Si1 151.7(3) . . ?
N2 N1 Si1 99.1(2) . . ?
C3 N2 N1 107.3(3) . . ?
C3 N2 Ni1 145.5(3) . . ?
N1 N2 Ni1 107.2(2) . . ?
C8 N3 N4 107.0(3) . . ?
C8 N3 Si1 137.6(3) . . ?
N4 N3 Si1 115.4(2) . . ?
N3 N4 C6 109.6(3) . . ?
N3 N4 Si2 117.1(3) . . ?
C6 N4 Si2 132.9(3) . . ?
C11 N5 C13 111.8(3) . . ?
C11 N5 C18 122.6(3) . . ?
C13 N5 C18 125.2(3) . . ?
C11 N6 C12 111.7(3) . . ?
C11 N6 C19 122.8(3) . . ?
C12 N6 C19 125.4(3) . . ?
N1 C1 C2 108.1(4) . . ?
N1 C1 C4 121.8(4) . . ?
C2 C1 C4 130.1(4) . . ?
C3 C2 C1 106.3(4) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
N2 C3 C2 109.2(4) . . ?
N2 C3 C5 121.0(4) . . ?
C2 C3 C5 129.8(4) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C7 107.1(4) . . ?
N4 C6 C9 123.9(4) . . ?
C7 C6 C9 128.9(4) . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
N3 C8 C7 109.2(4) . . ?
N3 C8 C10 122.2(4) . . ?
C7 C8 C10 128.6(4) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N5 103.8(3) . . ?
N6 C11 Ni1 126.6(3) . . ?
N5 C11 Ni1 129.6(3) . . ?
C13 C12 N6 106.4(3) . . ?
C13 C12 C14 130.2(4) . . ?
N6 C12 C14 123.3(4) . . ?
C12 C13 N5 106.3(3) . . ?
C12 C13 C16 130.9(4) . . ?
N5 C13 C16 122.8(4) . . ?
C12 C14 C15 114.3(4) . . ?
C12 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C12 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 C17 114.4(3) . . ?
C13 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C13 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 116.4(4) . . ?
C21 C20 Si2 120.8(3) . . ?
C25 C20 Si2 122.5(3) . . ?
C22 C21 C20 121.9(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 120.7(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 121.3(4) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C27 C26 C31 116.3(4) . . ?
C27 C26 Si2 125.7(3) . . ?
C31 C26 Si2 117.9(3) . . ?
C28 C27 C26 122.1(4) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 122.3(4) . . ?
C30 C31 H31 118.9 . . ?
C26 C31 H31 118.9 . . ?
C37 C32 C33 115.6(4) . . ?
C37 C32 Si1 127.6(3) . . ?
C33 C32 Si1 116.8(3) . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 122.2(4) . . ?
C36 C37 H37 118.9 . . ?
C32 C37 H37 118.9 . . ?
C39 C38 C43 115.1(4) . . ?
C39 C38 Si1 127.8(4) . . ?
C43 C38 Si1 116.9(3) . . ?
C38 C39 C40 122.2(5) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.2(5) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 119.8(6) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C38 123.0(5) . . ?
C42 C43 H43 118.5 . . ?
C38 C43 H43 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
C1 N1 N2 C3 -0.4(4) . . . . ?
Si1 N1 N2 C3 -178.2(2) . . . . ?
C1 N1 N2 Ni1 178.0(2) . . . . ?
Si1 N1 N2 Ni1 0.2(2) . . . . ?
C8 N3 N4 C6 -1.1(4) . . . . ?
Si1 N3 N4 C6 176.8(3) . . . . ?
C8 N3 N4 Si2 172.8(3) . . . . ?
Si1 N3 N4 Si2 -9.3(4) . . . . ?
C20 Si2 N4 N3 -112.2(3) . . . . ?
C26 Si2 N4 N3 136.4(3) . . . . ?
Ni1 Si2 N4 N3 11.5(3) . . . . ?
C20 Si2 N4 C6 59.9(4) . . . . ?
C26 Si2 N4 C6 -51.5(4) . . . . ?
Ni1 Si2 N4 C6 -176.4(3) . . . . ?
N2 N1 C1 C2 0.7(4) . . . . ?
Si1 N1 C1 C2 176.1(4) . . . . ?
N2 N1 C1 C4 -178.6(3) . . . . ?
Si1 N1 C1 C4 -3.2(8) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
C4 C1 C2 C3 178.5(4) . . . . ?
N1 N2 C3 C2 0.0(4) . . . . ?
Ni1 N2 C3 C2 -177.3(3) . . . . ?
N1 N2 C3 C5 179.1(3) . . . . ?
Ni1 N2 C3 C5 1.8(7) . . . . ?
C1 C2 C3 N2 0.4(4) . . . . ?
C1 C2 C3 C5 -178.6(4) . . . . ?
N3 N4 C6 C7 1.2(5) . . . . ?
Si2 N4 C6 C7 -171.3(3) . . . . ?
N3 N4 C6 C9 179.1(4) . . . . ?
Si2 N4 C6 C9 6.7(7) . . . . ?
N4 C6 C7 C8 -0.8(5) . . . . ?
C9 C6 C7 C8 -178.7(5) . . . . ?
N4 N3 C8 C7 0.5(5) . . . . ?
Si1 N3 C8 C7 -176.7(3) . . . . ?
N4 N3 C8 C10 -179.9(4) . . . . ?
Si1 N3 C8 C10 2.9(7) . . . . ?
C6 C7 C8 N3 0.2(5) . . . . ?
C6 C7 C8 C10 -179.3(4) . . . . ?
C12 N6 C11 N5 -0.2(4) . . . . ?
C19 N6 C11 N5 -177.0(3) . . . . ?
C12 N6 C11 Ni1 -179.7(3) . . . . ?
C19 N6 C11 Ni1 3.5(6) . . . . ?
C13 N5 C11 N6 -0.3(4) . . . . ?
C18 N5 C11 N6 173.4(3) . . . . ?
C13 N5 C11 Ni1 179.2(3) . . . . ?
C18 N5 C11 Ni1 -7.1(5) . . . . ?
C11 N6 C12 C13 0.6(5) . . . . ?
C19 N6 C12 C13 177.4(4) . . . . ?
C11 N6 C12 C14 179.3(4) . . . . ?
C19 N6 C12 C14 -4.0(6) . . . . ?
N6 C12 C13 N5 -0.8(4) . . . . ?
C14 C12 C13 N5 -179.3(4) . . . . ?
N6 C12 C13 C16 177.6(4) . . . . ?
C14 C12 C13 C16 -0.9(8) . . . . ?
C11 N5 C13 C12 0.7(4) . . . . ?
C18 N5 C13 C12 -172.8(4) . . . . ?
C11 N5 C13 C16 -177.8(3) . . . . ?
C18 N5 C13 C16 8.7(6) . . . . ?
C13 C12 C14 C15 90.7(6) . . . . ?
N6 C12 C14 C15 -87.6(6) . . . . ?
C12 C13 C16 C17 -101.3(5) . . . . ?
N5 C13 C16 C17 76.8(5) . . . . ?
C25 C20 C21 C22 0.5(7) . . . . ?
Si2 C20 C21 C22 175.8(4) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C21 C22 C23 C24 0.1(8) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C20 0.1(7) . . . . ?
C21 C20 C25 C24 -0.4(6) . . . . ?
Si2 C20 C25 C24 -175.6(3) . . . . ?
C31 C26 C27 C28 0.0(6) . . . . ?
Si2 C26 C27 C28 177.3(3) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C30 C31 C26 0.3(6) . . . . ?
C27 C26 C31 C30 -0.2(6) . . . . ?
Si2 C26 C31 C30 -177.7(3) . . . . ?
C38 Si1 C32 C37 -10.4(4) . . . . ?
N1 Si1 C32 C37 86.1(4) . . . . ?
N3 Si1 C32 C37 -95.0(4) . . . . ?
Ni1 Si1 C32 C37 162.5(3) . . . . ?
C38 Si1 C32 C33 167.9(3) . . . . ?
N1 Si1 C32 C33 -95.6(3) . . . . ?
N3 Si1 C32 C33 83.3(3) . . . . ?
Ni1 Si1 C32 C33 -19.2(3) . . . . ?
C37 C32 C33 C34 1.6(6) . . . . ?
Si1 C32 C33 C34 -176.9(3) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 C36 -1.6(6) . . . . ?
C34 C35 C36 C37 1.5(6) . . . . ?
C35 C36 C37 C32 0.3(6) . . . . ?
C33 C32 C37 C36 -1.7(6) . . . . ?
Si1 C32 C37 C36 176.6(3) . . . . ?
C43 C38 C39 C40 3.1(7) . . . . ?
Si1 C38 C39 C40 -172.9(3) . . . . ?
C38 C39 C40 C41 -1.4(7) . . . . ?
C39 C40 C41 C42 -0.8(8) . . . . ?
C40 C41 C42 C43 1.1(9) . . . . ?
C41 C42 C43 C38 0.7(8) . . . . ?
C39 C38 C43 C42 -2.7(7) . . . . ?
Si1 C38 C43 C42 173.7(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_[Pd(SiPh2pyrazolyl)(CNtBu)]2
_database_code_depnum_ccdc_archive 'CCDC 1990819'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C44 H52 N6 Pd2 Si2'
_chemical_formula_moiety         'C44 H52 N6 Pd2 Si2'
_chemical_formula_weight         933.91
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   20.04(3)
_cell_length_b                   23.534(16)
_cell_length_c                   12.734(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 126.46(3)
_cell_angle_gamma                90.0000
_cell_volume                     4830(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    194
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      11.90
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41170
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            53730
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_theta_max         15.506
_diffrn_reflns_theta_min         0.887
_diffrn_reflns_theta_full        14.301
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5542
_reflns_number_gt                4981
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0544
_refine_ls_wR_factor_gt          0.0529
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5542
_refine_ls_number_parameters     244
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0271P)²+3.1482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Pd1 Pd 0.44537(2) 0.65844(2) 0.62179(2) 0.01669(4) Uani 1 1 d . . . . .
Si1 Si 0.62293(3) 0.62148(2) 0.80188(4) 0.01824(9) Uani 1 1 d . . . . .
N1 N 0.53194(8) 0.68308(6) 0.57956(13) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.60625(9) 0.65429(6) 0.65743(14) 0.0208(3) Uani 1 1 d . . . . .
N3 N 0.28420(9) 0.65174(7) 0.32967(14) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.34323(11) 0.65601(7) 0.43498(17) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.20844(12) 0.64351(10) 0.19781(18) 0.0377(5) Uani 1 1 d . . . . .
C3 C 0.22363(14) 0.66799(13) 0.1029(2) 0.0530(7) Uani 1 1 d . . . . .
H1 H 0.173715 0.663091 0.013162 0.064 Uiso 1 1 calc R U . . .
H2 H 0.236703 0.708530 0.120916 0.064 Uiso 1 1 calc R U . . .
H3 H 0.270227 0.648071 0.113434 0.064 Uiso 1 1 calc R U . . .
C4 C 0.19175(17) 0.58019(13) 0.1792(3) 0.0675(8) Uani 1 1 d . . . . .
H4 H 0.141137 0.572903 0.091361 0.081 Uiso 1 1 calc R U . . .
H5 H 0.238659 0.560744 0.189767 0.081 Uiso 1 1 calc R U . . .
H6 H 0.184664 0.565946 0.244294 0.081 Uiso 1 1 calc R U . . .
C5 C 0.13906(13) 0.67624(13) 0.1878(2) 0.0491(6) Uani 1 1 d . . . . .
H7 H 0.087235 0.671499 0.100033 0.059 Uiso 1 1 calc R U . . .
H8 H 0.131897 0.661564 0.252538 0.059 Uiso 1 1 calc R U . . .
H9 H 0.153525 0.716648 0.204352 0.059 Uiso 1 1 calc R U . . .
C6 C 0.52904(11) 0.70474(7) 0.48002(16) 0.0232(3) Uani 1 1 d . . . . .
C7 C 0.60146(11) 0.68996(8) 0.49266(17) 0.0269(4) Uani 1 1 d . . . . .
H10 H 0.614998 0.700054 0.435148 0.032 Uiso 1 1 calc R U . . .
C8 C 0.64883(11) 0.65804(8) 0.60457(17) 0.0256(3) Uani 1 1 d . . . . .
C9 C 0.45729(12) 0.74012(8) 0.37637(17) 0.0301(4) Uani 1 1 d . . . . .
H11 H 0.466635 0.751972 0.312280 0.036 Uiso 1 1 calc R U . . .
H12 H 0.406148 0.717715 0.332674 0.036 Uiso 1 1 calc R U . . .
H13 H 0.452194 0.773803 0.416385 0.036 Uiso 1 1 calc R U . . .
C10 C 0.73149(12) 0.63094(10) 0.66275(19) 0.0357(4) Uani 1 1 d . . . . .
H14 H 0.749791 0.639364 0.608146 0.043 Uiso 1 1 calc R U . . .
H15 H 0.772032 0.645997 0.750817 0.043 Uiso 1 1 calc R U . . .
H16 H 0.726755 0.589713 0.667369 0.043 Uiso 1 1 calc R U . . .
C11 C 0.60870(10) 0.54286(7) 0.76929(16) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.59331(11) 0.51668(8) 0.65829(17) 0.0261(3) Uani 1 1 d . . . . .
H17 H 0.590357 0.539276 0.593820 0.031 Uiso 1 1 calc R U . . .
C13 C 0.58225(12) 0.45828(8) 0.64039(18) 0.0306(4) Uani 1 1 d . . . . .
H18 H 0.571193 0.441382 0.563759 0.037 Uiso 1 1 calc R U . . .
C14 C 0.58732(12) 0.42492(8) 0.7336(2) 0.0312(4) Uani 1 1 d . . . . .
H19 H 0.579795 0.384981 0.721382 0.037 Uiso 1 1 calc R U . . .
C15 C 0.60336(11) 0.44948(8) 0.84518(18) 0.0291(4) Uani 1 1 d . . . . .
H20 H 0.607362 0.426393 0.909916 0.035 Uiso 1 1 calc R U . . .
C16 C 0.61355(11) 0.50761(7) 0.86238(17) 0.0258(3) Uani 1 1 d . . . . .
H21 H 0.624082 0.524072 0.939032 0.031 Uiso 1 1 calc R U . . .
C17 C 0.74039(10) 0.63062(7) 0.91817(16) 0.0222(3) Uani 1 1 d . . . . .
C18 C 0.77416(11) 0.68557(8) 0.94909(17) 0.0273(4) Uani 1 1 d . . . . .
H22 H 0.737781 0.717326 0.916003 0.033 Uiso 1 1 calc R U . . .
C19 C 0.85914(12) 0.69488(9) 1.02658(18) 0.0347(4) Uani 1 1 d . . . . .
H23 H 0.880272 0.732559 1.045774 0.042 Uiso 1 1 calc R U . . .
C20 C 0.91290(12) 0.64921(11) 1.0757(2) 0.0419(5) Uani 1 1 d . . . . .
H24 H 0.971097 0.655382 1.127033 0.050 Uiso 1 1 calc R U . . .
C21 C 0.88201(12) 0.59470(11) 1.0502(2) 0.0443(5) Uani 1 1 d . . . . .
H25 H 0.919016 0.563290 1.085595 0.053 Uiso 1 1 calc R U . . .
C22 C 0.79610(11) 0.58540(9) 0.97223(19) 0.0329(4) Uani 1 1 d . . . . .
H26 H 0.775545 0.547596 0.955988 0.039 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Pd1 C1 2.016(3) . ?
Pd1 N1 2.178(3) . ?
Pd1 Si1 2.2705(19) 2_656 ?
Pd1 Pd1 2.638(4) 2_656 ?
Pd1 Si1 2.997(4) . ?
Si1 N2 1.833(3) . ?
Si1 C11 1.880(2) . ?
Si1 C17 1.907(3) . ?
N1 C6 1.335(3) . ?
N1 N2 1.380(2) . ?
N2 C8 1.368(3) . ?
N3 C1 1.150(3) . ?
N3 C2 1.460(3) . ?
C2 C4 1.515(4) . ?
C2 C3 1.524(4) . ?
C2 C5 1.527(3) . ?
C3 H1 0.9800 . ?
C3 H2 0.9800 . ?
C3 H3 0.9800 . ?
C4 H4 0.9800 . ?
C4 H5 0.9800 . ?
C4 H6 0.9800 . ?
C5 H7 0.9800 . ?
C5 H8 0.9800 . ?
C5 H9 0.9800 . ?
C6 C7 1.406(3) . ?
C6 C9 1.499(3) . ?
C7 C8 1.374(3) . ?
C7 H10 0.9500 . ?
C8 C10 1.497(3) . ?
C9 H11 0.9800 . ?
C9 H12 0.9800 . ?
C9 H13 0.9800 . ?
C10 H14 0.9800 . ?
C10 H15 0.9800 . ?
C10 H16 0.9800 . ?
C11 C12 1.398(3) . ?
C11 C16 1.402(3) . ?
C12 C13 1.389(3) . ?
C12 H17 0.9500 . ?
C13 C14 1.376(3) . ?
C13 H18 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H19 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H20 0.9500 . ?
C16 H21 0.9500 . ?
C17 C22 1.393(3) . ?
C17 C18 1.403(3) . ?
C18 C19 1.387(3) . ?
C18 H22 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H23 0.9500 . ?
C20 C21 1.377(3) . ?
C20 H24 0.9500 . ?
C21 C22 1.402(3) . ?
C21 H25 0.9500 . ?
C22 H26 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
C1 Pd1 N1 96.63(13) . . ?
C1 Pd1 Si1 92.67(13) . 2_656 ?
N1 Pd1 Si1 168.20(4) . 2_656 ?
C1 Pd1 Pd1 167.01(5) . 2_656 ?
N1 Pd1 Pd1 96.23(11) . 2_656 ?
Si1 Pd1 Pd1 74.83(11) 2_656 2_656 ?
C1 Pd1 Si1 143.71(6) . . ?
N1 Pd1 Si1 60.55(10) . . ?
Si1 Pd1 Si1 107.76(10) 2_656 . ?
Pd1 Pd1 Si1 47.00(3) 2_656 . ?
N2 Si1 C11 106.24(9) . . ?
N2 Si1 C17 97.84(10) . . ?
C11 Si1 C17 103.75(7) . . ?
N2 Si1 Pd1 118.12(8) . 2_656 ?
C11 Si1 Pd1 114.87(6) . 2_656 ?
C17 Si1 Pd1 113.85(11) . 2_656 ?
N2 Si1 Pd1 71.60(8) . . ?
C11 Si1 Pd1 99.29(6) . . ?
C17 Si1 Pd1 156.62(6) . . ?
Pd1 Si1 Pd1 58.17(10) 2_656 . ?
C6 N1 N2 106.81(15) . . ?
C6 N1 Pd1 138.11(12) . . ?
N2 N1 Pd1 111.69(13) . . ?
C8 N2 N1 109.69(17) . . ?
C8 N2 Si1 136.53(13) . . ?
N1 N2 Si1 113.78(12) . . ?
C1 N3 C2 177.1(2) . . ?
N3 C1 Pd1 176.34(16) . . ?
N3 C2 C4 107.01(18) . . ?
N3 C2 C3 107.5(2) . . ?
C4 C2 C3 112.1(2) . . ?
N3 C2 C5 107.58(19) . . ?
C4 C2 C5 112.2(2) . . ?
C3 C2 C5 110.1(2) . . ?
C2 C3 H1 109.5 . . ?
C2 C3 H2 109.5 . . ?
H1 C3 H2 109.5 . . ?
C2 C3 H3 109.5 . . ?
H1 C3 H3 109.5 . . ?
H2 C3 H3 109.5 . . ?
C2 C4 H4 109.5 . . ?
C2 C4 H5 109.5 . . ?
H4 C4 H5 109.5 . . ?
C2 C4 H6 109.5 . . ?
H4 C4 H6 109.5 . . ?
H5 C4 H6 109.5 . . ?
C2 C5 H7 109.5 . . ?
C2 C5 H8 109.5 . . ?
H7 C5 H8 109.5 . . ?
C2 C5 H9 109.5 . . ?
H7 C5 H9 109.5 . . ?
H8 C5 H9 109.5 . . ?
N1 C6 C7 109.72(15) . . ?
N1 C6 C9 121.73(17) . . ?
C7 C6 C9 128.54(17) . . ?
C8 C7 C6 106.50(16) . . ?
C8 C7 H10 126.8 . . ?
C6 C7 H10 126.8 . . ?
N2 C8 C7 107.28(18) . . ?
N2 C8 C10 124.01(18) . . ?
C7 C8 C10 128.71(17) . . ?
C6 C9 H11 109.5 . . ?
C6 C9 H12 109.5 . . ?
H11 C9 H12 109.5 . . ?
C6 C9 H13 109.5 . . ?
H11 C9 H13 109.5 . . ?
H12 C9 H13 109.5 . . ?
C8 C10 H14 109.5 . . ?
C8 C10 H15 109.5 . . ?
H14 C10 H15 109.5 . . ?
C8 C10 H16 109.5 . . ?
H14 C10 H16 109.5 . . ?
H15 C10 H16 109.5 . . ?
C12 C11 C16 117.17(18) . . ?
C12 C11 Si1 124.77(13) . . ?
C16 C11 Si1 118.06(14) . . ?
C13 C12 C11 121.32(17) . . ?
C13 C12 H17 119.3 . . ?
C11 C12 H17 119.3 . . ?
C14 C13 C12 120.01(18) . . ?
C14 C13 H18 120.0 . . ?
C12 C13 H18 120.0 . . ?
C13 C14 C15 120.05(19) . . ?
C13 C14 H19 120.0 . . ?
C15 C14 H19 120.0 . . ?
C16 C15 C14 119.94(18) . . ?
C16 C15 H20 120.0 . . ?
C14 C15 H20 120.0 . . ?
C15 C16 C11 121.50(17) . . ?
C15 C16 H21 119.2 . . ?
C11 C16 H21 119.2 . . ?
C22 C17 C18 117.02(17) . . ?
C22 C17 Si1 123.68(14) . . ?
C18 C17 Si1 119.27(13) . . ?
C19 C18 C17 121.91(18) . . ?
C19 C18 H22 119.0 . . ?
C17 C18 H22 119.0 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H23 120.1 . . ?
C18 C19 H23 120.1 . . ?
C21 C20 C19 119.86(19) . . ?
C21 C20 H24 120.1 . . ?
C19 C20 H24 120.1 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H25 119.9 . . ?
C22 C21 H25 119.9 . . ?
C17 C22 C21 121.1(2) . . ?
C17 C22 H26 119.4 . . ?
C21 C22 H26 119.4 . . ?

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
C6 N1 N2 C8 -0.44(18) . . . . ?
Pd1 N1 N2 C8 162.71(11) . . . . ?
C6 N1 N2 Si1 179.55(11) . . . . ?
Pd1 N1 N2 Si1 -17.30(13) . . . . ?
C11 Si1 N2 C8 -73.19(18) . . . . ?
C17 Si1 N2 C8 33.67(19) . . . . ?
Pd1 Si1 N2 C8 156.10(16) 2_656 . . . ?
Pd1 Si1 N2 C8 -167.79(18) . . . . ?
C11 Si1 N2 N1 106.83(12) . . . . ?
C17 Si1 N2 N1 -146.32(12) . . . . ?
Pd1 Si1 N2 N1 -23.88(12) 2_656 . . . ?
Pd1 Si1 N2 N1 12.22(9) . . . . ?
N2 N1 C6 C7 0.15(18) . . . . ?
Pd1 N1 C6 C7 -156.05(14) . . . . ?
N2 N1 C6 C9 -178.65(15) . . . . ?
Pd1 N1 C6 C9 25.1(3) . . . . ?
N1 C6 C7 C8 0.2(2) . . . . ?
C9 C6 C7 C8 178.88(17) . . . . ?
N1 N2 C8 C7 0.55(19) . . . . ?
Si1 N2 C8 C7 -179.44(13) . . . . ?
N1 N2 C8 C10 -179.11(17) . . . . ?
Si1 N2 C8 C10 0.9(3) . . . . ?
C6 C7 C8 N2 -0.4(2) . . . . ?
C6 C7 C8 C10 179.20(19) . . . . ?
N2 Si1 C11 C12 3.33(16) . . . . ?
C17 Si1 C11 C12 -99.24(17) . . . . ?
Pd1 Si1 C11 C12 135.86(14) 2_656 . . . ?
Pd1 Si1 C11 C12 76.74(16) . . . . ?
N2 Si1 C11 C16 -176.49(13) . . . . ?
C17 Si1 C11 C16 80.95(16) . . . . ?
Pd1 Si1 C11 C16 -43.95(15) 2_656 . . . ?
Pd1 Si1 C11 C16 -103.07(15) . . . . ?
C16 C11 C12 C13 0.8(3) . . . . ?
Si1 C11 C12 C13 -179.01(14) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C12 C11 C16 C15 -0.2(3) . . . . ?
Si1 C11 C16 C15 179.67(14) . . . . ?
C22 C17 C18 C19 2.0(3) . . . . ?
Si1 C17 C18 C19 -175.97(14) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C18 C17 C22 C21 -2.2(3) . . . . ?
Si1 C17 C22 C21 175.68(17) . . . . ?
C20 C21 C22 C17 0.6(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_(NHC)2Ni(SiPh2Pz)2
_database_code_depnum_ccdc_archive 'CCDC 1990821'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H66 N8 Ni Si2'
_chemical_formula_moiety         'C52 H66 N8 Ni Si2'
_chemical_formula_weight         918.02
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   17.514(3)
_cell_length_b                   11.9262(17)
_cell_length_c                   23.970(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5006.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4089
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    203
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960.00
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.962

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      203
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            13431
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5688
_reflns_number_gt                3301
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1904
_refine_ls_wR_factor_gt          0.1611
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5688
_refine_ls_number_parameters     286
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0951P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.500000 0.500000 0.500000 0.02780(19) Uani 1 2 d S . P . .
Si1 Si 0.59103(5) 0.48345(7) 0.43130(4) 0.0326(2) Uani 1 1 d . . . . .
N1 N 0.58462(15) 0.3454(2) 0.39941(12) 0.0377(7) Uani 1 1 d . . . . .
N2 N 0.52263(17) 0.2789(2) 0.41199(13) 0.0428(7) Uani 1 1 d . . . . .
N3 N 0.62177(16) 0.4790(2) 0.58210(12) 0.0349(7) Uani 1 1 d . . . . .
N4 N 0.56922(15) 0.3203(2) 0.56706(11) 0.0324(6) Uani 1 1 d . . . . .
C1 C 0.56630(18) 0.4313(2) 0.55169(14) 0.0321(7) Uani 1 1 d . . . . .
C2 C 0.66157(19) 0.4011(3) 0.61506(14) 0.0368(8) Uani 1 1 d . . . . .
C3 C 0.62764(19) 0.3014(3) 0.60524(15) 0.0368(8) Uani 1 1 d . . . . .
C4 C 0.6427(2) 0.5968(3) 0.57724(16) 0.0432(9) Uani 1 1 d . . . . .
H4A H 0.683954 0.613442 0.602941 0.052 Uiso 1 1 calc R U . . .
H4B H 0.659209 0.612319 0.539384 0.052 Uiso 1 1 calc R U . . .
H4C H 0.598865 0.643226 0.586143 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5182(2) 0.2344(3) 0.54574(16) 0.0433(9) Uani 1 1 d . . . . .
H5A H 0.531025 0.162790 0.562470 0.052 Uiso 1 1 calc R U . . .
H5B H 0.465914 0.253728 0.554954 0.052 Uiso 1 1 calc R U . . .
H5C H 0.523633 0.229363 0.505544 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7260(2) 0.4303(3) 0.65207(17) 0.0517(10) Uani 1 1 d . . . . .
H6A H 0.759177 0.483658 0.632608 0.062 Uiso 1 1 calc R U . . .
H6B H 0.755921 0.362469 0.659310 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7023(3) 0.4811(5) 0.7075(2) 0.0916(18) Uani 1 1 d . . . . .
H7A H 0.747475 0.497909 0.729392 0.110 Uiso 1 1 calc R U . . .
H7B H 0.673806 0.549517 0.700927 0.110 Uiso 1 1 calc R U . . .
H7C H 0.670545 0.428155 0.727668 0.110 Uiso 1 1 calc R U . . .
C8 C 0.6454(2) 0.1884(3) 0.62905(17) 0.0467(9) Uani 1 1 d . . . . .
H8A H 0.700251 0.184665 0.636963 0.056 Uiso 1 1 calc R U . . .
H8B H 0.634005 0.131412 0.600810 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6024(3) 0.1601(3) 0.68147(18) 0.0613(12) Uani 1 1 d . . . . .
H9A H 0.617100 0.085892 0.694129 0.074 Uiso 1 1 calc R U . . .
H9B H 0.614337 0.214676 0.710163 0.074 Uiso 1 1 calc R U . . .
H9C H 0.547977 0.161332 0.673948 0.074 Uiso 1 1 calc R U . . .
C10 C 0.69617(19) 0.4818(3) 0.45274(14) 0.0352(8) Uani 1 1 d . . . . .
C11 C 0.7482(2) 0.5680(3) 0.44476(18) 0.0534(11) Uani 1 1 d . . . . .
H11 H 0.731651 0.634024 0.427049 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8231(2) 0.5607(4) 0.4618(2) 0.0636(13) Uani 1 1 d . . . . .
H12 H 0.856605 0.621001 0.455551 0.076 Uiso 1 1 calc R U . . .
C13 C 0.8490(2) 0.4656(4) 0.48778(18) 0.0550(11) Uani 1 1 d . . . . .
H13 H 0.900098 0.460297 0.499421 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7998(2) 0.3789(3) 0.49657(17) 0.0525(10) Uani 1 1 d . . . . .
H14 H 0.817135 0.313055 0.514053 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7239(2) 0.3876(3) 0.47966(17) 0.0458(9) Uani 1 1 d . . . . .
H15 H 0.690512 0.327603 0.486773 0.055 Uiso 1 1 calc R U . . .
C16 C 0.58222(19) 0.5738(3) 0.36600(15) 0.0404(8) Uani 1 1 d . . . . .
C17 C 0.6128(2) 0.6814(4) 0.3596(2) 0.0613(12) Uani 1 1 d . . . . .
H17 H 0.640105 0.713943 0.389183 0.074 Uiso 1 1 calc R U . . .
C18 C 0.6033(3) 0.7415(5) 0.3098(3) 0.0895(19) Uani 1 1 d . . . . .
H18 H 0.625589 0.812686 0.305582 0.107 Uiso 1 1 calc R U . . .
C19 C 0.5609(3) 0.6948(5) 0.2671(2) 0.0800(16) Uani 1 1 d . . . . .
H19 H 0.554865 0.734328 0.233471 0.096 Uiso 1 1 calc R U . . .
C20 C 0.5283(3) 0.5934(5) 0.2732(2) 0.0702(13) Uani 1 1 d . . . . .
H20 H 0.498818 0.562922 0.244132 0.084 Uiso 1 1 calc R U . . .
C21 C 0.5379(3) 0.5347(4) 0.32164(17) 0.0550(10) Uani 1 1 d . . . . .
H21 H 0.513545 0.464796 0.325276 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6268(2) 0.2955(3) 0.35806(15) 0.0420(9) Uani 1 1 d . . . . .
C23 C 0.5925(2) 0.1963(3) 0.34567(17) 0.0544(11) Uani 1 1 d . . . . .
H23 H 0.608940 0.143304 0.319273 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5283(3) 0.1886(3) 0.37967(16) 0.0534(10) Uani 1 1 d . . . . .
C25 C 0.6967(2) 0.3461(3) 0.33359(18) 0.0562(11) Uani 1 1 d . . . . .
H25A H 0.706665 0.417814 0.351266 0.067 Uiso 1 1 calc R U . . .
H25B H 0.739798 0.296445 0.339678 0.067 Uiso 1 1 calc R U . . .
H25C H 0.689415 0.357132 0.293851 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4711(3) 0.0972(4) 0.3839(2) 0.0874(17) Uani 1 1 d . . . . .
H26A H 0.483668 0.038263 0.357615 0.105 Uiso 1 1 calc R U . . .
H26B H 0.471369 0.066928 0.421510 0.105 Uiso 1 1 calc R U . . .
H26C H 0.420734 0.126612 0.375507 0.105 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.886(3) 5_666 ?
Ni1 C1 1.886(3) . ?
Ni1 Si1 2.3006(10) . ?
Ni1 Si1 2.3007(10) 5_666 ?
Si1 N1 1.819(3) . ?
Si1 C16 1.906(4) . ?
Si1 C10 1.912(4) . ?
N1 C22 1.372(4) . ?
N1 N2 1.378(4) . ?
N2 C24 1.329(5) . ?
N3 C1 1.341(4) . ?
N3 C2 1.405(4) . ?
N3 C4 1.457(4) . ?
N4 C1 1.375(4) . ?
N4 C3 1.391(4) . ?
N4 C5 1.452(4) . ?
C2 C3 1.350(4) . ?
C2 C6 1.477(5) . ?
C3 C8 1.496(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.518(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.504(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C15 1.384(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.377(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.371(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.362(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C21 1.397(5) . ?
C16 C17 1.399(5) . ?
C17 C18 1.401(6) . ?
C17 H17 0.9400 . ?
C18 C19 1.382(7) . ?
C18 H18 0.9400 . ?
C19 C20 1.347(7) . ?
C19 H19 0.9400 . ?
C20 C21 1.366(6) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.359(5) . ?
C22 C25 1.487(5) . ?
C23 C24 1.391(5) . ?
C23 H23 0.9400 . ?
C24 C26 1.485(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?

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 180.00(15) 5_666 . ?
C1 Ni1 Si1 89.64(10) 5_666 . ?
C1 Ni1 Si1 90.36(10) . . ?
C1 Ni1 Si1 90.36(10) 5_666 5_666 ?
C1 Ni1 Si1 89.64(10) . 5_666 ?
Si1 Ni1 Si1 180.0 . 5_666 ?
N1 Si1 C16 99.30(15) . . ?
N1 Si1 C10 99.40(14) . . ?
C16 Si1 C10 107.72(15) . . ?
N1 Si1 Ni1 109.61(10) . . ?
C16 Si1 Ni1 118.89(11) . . ?
C10 Si1 Ni1 118.42(11) . . ?
C22 N1 N2 109.4(3) . . ?
C22 N1 Si1 131.6(2) . . ?
N2 N1 Si1 118.6(2) . . ?
C24 N2 N1 106.2(3) . . ?
C1 N3 C2 112.6(3) . . ?
C1 N3 C4 123.2(3) . . ?
C2 N3 C4 123.9(3) . . ?
C1 N4 C3 111.1(3) . . ?
C1 N4 C5 124.2(3) . . ?
C3 N4 C5 124.7(3) . . ?
N3 C1 N4 103.6(3) . . ?
N3 C1 Ni1 128.2(2) . . ?
N4 C1 Ni1 128.1(2) . . ?
C3 C2 N3 105.4(3) . . ?
C3 C2 C6 130.4(3) . . ?
N3 C2 C6 124.1(3) . . ?
C2 C3 N4 107.2(3) . . ?
C2 C3 C8 129.4(3) . . ?
N4 C3 C8 123.4(3) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 C7 114.3(4) . . ?
C2 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C2 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C9 114.6(3) . . ?
C3 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C3 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 115.8(3) . . ?
C15 C10 Si1 118.2(3) . . ?
C11 C10 Si1 126.0(3) . . ?
C12 C11 C10 122.5(4) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 122.1(3) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C21 C16 C17 115.8(4) . . ?
C21 C16 Si1 118.8(3) . . ?
C17 C16 Si1 125.3(3) . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 123.0(4) . . ?
C20 C21 H21 118.5 . . ?
C16 C21 H21 118.5 . . ?
C23 C22 N1 107.3(3) . . ?
C23 C22 C25 129.1(4) . . ?
N1 C22 C25 123.5(3) . . ?
C22 C23 C24 106.6(3) . . ?
C22 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
N2 C24 C23 110.4(3) . . ?
N2 C24 C26 120.2(4) . . ?
C23 C24 C26 129.4(4) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C16 Si1 N1 C22 56.1(3) . . . . ?
C10 Si1 N1 C22 -53.7(3) . . . . ?
Ni1 Si1 N1 C22 -178.6(3) . . . . ?
C16 Si1 N1 N2 -114.8(3) . . . . ?
C10 Si1 N1 N2 135.3(3) . . . . ?
Ni1 Si1 N1 N2 10.5(3) . . . . ?
C22 N1 N2 C24 1.5(4) . . . . ?
Si1 N1 N2 C24 174.4(3) . . . . ?
C2 N3 C1 N4 1.9(4) . . . . ?
C4 N3 C1 N4 176.5(3) . . . . ?
C2 N3 C1 Ni1 -178.0(2) . . . . ?
C4 N3 C1 Ni1 -3.4(5) . . . . ?
C3 N4 C1 N3 -1.7(4) . . . . ?
C5 N4 C1 N3 178.7(3) . . . . ?
C3 N4 C1 Ni1 178.2(2) . . . . ?
C5 N4 C1 Ni1 -1.4(5) . . . . ?
Si1 Ni1 C1 N3 84.1(3) . . . . ?
Si1 Ni1 C1 N3 -95.9(3) 5_666 . . . ?
Si1 Ni1 C1 N4 -95.8(3) . . . . ?
Si1 Ni1 C1 N4 84.2(3) 5_666 . . . ?
C1 N3 C2 C3 -1.4(4) . . . . ?
C4 N3 C2 C3 -175.9(3) . . . . ?
C1 N3 C2 C6 179.3(3) . . . . ?
C4 N3 C2 C6 4.7(6) . . . . ?
N3 C2 C3 N4 0.2(4) . . . . ?
C6 C2 C3 N4 179.5(4) . . . . ?
N3 C2 C3 C8 -179.6(4) . . . . ?
C6 C2 C3 C8 -0.3(7) . . . . ?
C1 N4 C3 C2 0.9(4) . . . . ?
C5 N4 C3 C2 -179.5(3) . . . . ?
C1 N4 C3 C8 -179.2(3) . . . . ?
C5 N4 C3 C8 0.3(5) . . . . ?
C3 C2 C6 C7 -99.7(5) . . . . ?
N3 C2 C6 C7 79.5(5) . . . . ?
C2 C3 C8 C9 90.7(5) . . . . ?
N4 C3 C8 C9 -89.1(5) . . . . ?
C15 C10 C11 C12 0.8(6) . . . . ?
Si1 C10 C11 C12 179.6(4) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C11 C10 C15 C14 -1.4(6) . . . . ?
Si1 C10 C15 C14 179.7(3) . . . . ?
C13 C14 C15 C10 1.4(6) . . . . ?
C21 C16 C17 C18 -4.4(6) . . . . ?
Si1 C16 C17 C18 180.0(4) . . . . ?
C16 C17 C18 C19 2.1(8) . . . . ?
C17 C18 C19 C20 0.7(8) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C16 -1.5(7) . . . . ?
C17 C16 C21 C20 4.1(6) . . . . ?
Si1 C16 C21 C20 -179.9(3) . . . . ?
N2 N1 C22 C23 -1.6(4) . . . . ?
Si1 N1 C22 C23 -173.2(3) . . . . ?
N2 N1 C22 C25 178.6(3) . . . . ?
Si1 N1 C22 C25 7.0(6) . . . . ?
N1 C22 C23 C24 1.0(4) . . . . ?
C25 C22 C23 C24 -179.2(4) . . . . ?
N1 N2 C24 C23 -0.9(4) . . . . ?
N1 N2 C24 C26 178.2(4) . . . . ?
C22 C23 C24 N2 -0.1(5) . . . . ?
C22 C23 C24 C26 -179.1(5) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
