# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_shino151110yt_a
_database_code_depnum_ccdc_archive 'CCDC 1545204'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 N3 Ni0.50'
_chemical_formula_weight         359.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3884(8)
_cell_length_b                   8.4668(5)
_cell_length_c                   14.2802(12)
_cell_angle_alpha                95.006(6)
_cell_angle_beta                 94.479(7)
_cell_angle_gamma                113.925(7)
_cell_volume                     916.34(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3253
_cell_measurement_theta_min      2.6690
_cell_measurement_theta_max      27.9650

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             382
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.570
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            7180
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.654
_diffrn_reflns_theta_max         28.712
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.753
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.753
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             3586
_reflns_number_gt                3245
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+0.5646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3586
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8438(3) 1.1684(3) 0.48563(15) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.9849(3) 1.1647(3) 0.43854(16) 0.0163(4) Uani 1 1 d . . . . .
H1 H 1.104(3) 1.253(3) 0.4480(15) 0.013(6) Uiso 1 1 d . . . . .
C3 C 0.9150(3) 1.0102(3) 0.37460(15) 0.0164(4) Uani 1 1 d . . . . .
C4 C 0.7240(3) 0.9190(3) 0.38210(15) 0.0170(4) Uani 1 1 d . . . . .
C5 C 0.5903(3) 0.7660(3) 0.33679(15) 0.0163(4) Uani 1 1 d . . . . .
C6 C 0.4075(3) 0.7067(3) 0.35852(15) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.2478(3) 0.5631(3) 0.32055(16) 0.0178(5) Uani 1 1 d . . . . .
H2 H 0.230(3) 0.474(3) 0.2669(17) 0.019(6) Uiso 1 1 d . . . . .
C8 C 0.1136(3) 0.5741(3) 0.37070(16) 0.0178(5) Uani 1 1 d . . . . .
H3 H -0.011(4) 0.491(4) 0.3618(18) 0.025(7) Uiso 1 1 d . . . . .
C9 C 0.1926(3) 0.7244(3) 0.43878(15) 0.0166(4) Uani 1 1 d . . . . .
C10 C 0.6266(3) 0.6508(3) 0.26406(15) 0.0161(4) Uani 1 1 d . . . . .
C11 C 0.6417(3) 0.4996(3) 0.28940(16) 0.0182(5) Uani 1 1 d . . . . .
C12 C 0.6817(3) 0.3973(3) 0.22123(17) 0.0206(5) Uani 1 1 d . . . . .
H4 H 0.6937 0.2962 0.2381 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7045(3) 0.4378(3) 0.12984(17) 0.0234(5) Uani 1 1 d . . . . .
C14 C 0.6838(3) 0.5847(3) 0.10555(16) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.6956 0.6122 0.0427 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6462(3) 0.6923(3) 0.17134(16) 0.0182(5) Uani 1 1 d . . . . .
C16 C 0.6189(3) 0.4485(3) 0.38776(16) 0.0222(5) Uani 1 1 d . . . . .
H6 H 0.6113 0.3299 0.3880 0.033 Uiso 1 1 calc R U . . .
H7 H 0.5109 0.4528 0.4069 0.033 Uiso 1 1 calc R U . . .
H8 H 0.7198 0.5295 0.4323 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7530(4) 0.3267(4) 0.05833(19) 0.0359(6) Uani 1 1 d . . . . .
H9 H 0.8722 0.3383 0.0780 0.054 Uiso 1 1 calc R U . . .
H10 H 0.7483 0.3657 -0.0041 0.054 Uiso 1 1 calc R U . . .
H11 H 0.6699 0.2045 0.0548 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6307(3) 0.8542(3) 0.14224(17) 0.0249(5) Uani 1 1 d . . . . .
H12 H 0.5206 0.8559 0.1595 0.037 Uiso 1 1 calc R U . . .
H13 H 0.6314 0.8529 0.0736 0.037 Uiso 1 1 calc R U . . .
H14 H 0.7302 0.9582 0.1748 0.037 Uiso 1 1 calc R U . . .
C19 C 1.1918(3) 1.0559(3) 0.31143(17) 0.0187(5) Uani 1 1 d . . . . .
H15 H 1.261(4) 1.056(3) 0.3696(18) 0.022(6) Uiso 1 1 d . . . . .
H16 H 1.204(3) 1.174(3) 0.3069(16) 0.017(6) Uiso 1 1 d . . . . .
C20 C 1.2536(3) 0.9831(3) 0.22793(18) 0.0235(5) Uani 1 1 d . . . . .
H17 H 1.240(3) 0.865(4) 0.2385(17) 0.023(6) Uiso 1 1 d . . . . .
H18 H 1.372(4) 1.053(4) 0.2318(19) 0.034(8) Uiso 1 1 d . . . . .
C21 C 1.1602(3) 0.9810(3) 0.13149(17) 0.0272(5) Uani 1 1 d . . . . .
H19 H 1.2162 0.9417 0.0815 0.033 Uiso 1 1 calc R U . . .
H20 H 1.0364 0.8949 0.1264 0.033 Uiso 1 1 calc R U . . .
C22 C 1.1631(4) 1.1568(3) 0.11338(18) 0.0314(6) Uani 1 1 d . . . . .
H21 H 1.0930 1.1891 0.1567 0.047 Uiso 1 1 calc R U . . .
H22 H 1.1134 1.1489 0.0478 0.047 Uiso 1 1 calc R U . . .
H23 H 1.2845 1.2455 0.1240 0.047 Uiso 1 1 calc R U . . .
N1 N 0.6952(2) 1.0270(2) 0.45057(13) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.3681(2) 0.7986(2) 0.42823(13) 0.0163(4) Uani 1 1 d . . . . .
N3 N 1.0047(2) 0.9559(2) 0.31478(13) 0.0179(4) Uani 1 1 d . . . . .
H24 H 0.954(4) 0.853(4) 0.2859(19) 0.027(7) Uiso 1 1 d . . . . .
Ni1 Ni 0.5000 1.0000 0.5000 0.01620(15) Uani 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.351(3) . ?
C1 C2 1.416(3) . ?
C1 C9 1.479(3) 2_676 ?
C2 C3 1.405(3) . ?
C2 H1 0.96(3) . ?
C3 N3 1.349(3) . ?
C3 C4 1.488(3) . ?
C4 N1 1.382(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.475(3) . ?
C5 C10 1.496(3) . ?
C6 N2 1.353(3) . ?
C6 C7 1.420(3) . ?
C7 C8 1.410(3) . ?
C7 H2 0.99(2) . ?
C8 C9 1.415(3) . ?
C8 H3 0.99(3) . ?
C9 N2 1.373(3) . ?
C9 C1 1.479(3) 2_676 ?
C10 C15 1.404(3) . ?
C10 C11 1.411(3) . ?
C11 C12 1.397(3) . ?
C11 C16 1.509(3) . ?
C12 C13 1.386(3) . ?
C12 H4 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C17 1.517(3) . ?
C14 C15 1.393(3) . ?
C14 H5 0.9500 . ?
C15 C18 1.518(3) . ?
C16 H6 0.9800 . ?
C16 H7 0.9800 . ?
C16 H8 0.9800 . ?
C17 H9 0.9800 . ?
C17 H10 0.9800 . ?
C17 H11 0.9800 . ?
C18 H12 0.9800 . ?
C18 H13 0.9800 . ?
C18 H14 0.9800 . ?
C19 N3 1.457(3) . ?
C19 C20 1.516(3) . ?
C19 H15 0.98(3) . ?
C19 H16 0.97(2) . ?
C20 C21 1.525(4) . ?
C20 H17 0.99(3) . ?
C20 H18 0.92(3) . ?
C21 C22 1.524(3) . ?
C21 H19 0.9900 . ?
C21 H20 0.9900 . ?
C22 H21 0.9800 . ?
C22 H22 0.9800 . ?
C22 H23 0.9800 . ?
N1 Ni1 1.7709(18) . ?
N2 Ni1 1.7804(18) . ?
N3 H24 0.85(3) . ?
Ni1 N1 1.7708(19) 2_676 ?
Ni1 N2 1.7804(18) 2_676 ?

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 C1 C2 109.36(19) . . ?
N1 C1 C9 110.21(18) . 2_676 ?
C2 C1 C9 140.4(2) . 2_676 ?
C3 C2 C1 106.22(19) . . ?
C3 C2 H1 127.4(13) . . ?
C1 C2 H1 126.4(13) . . ?
N3 C3 C2 125.9(2) . . ?
N3 C3 C4 125.7(2) . . ?
C2 C3 C4 108.38(18) . . ?
N1 C4 C5 122.3(2) . . ?
N1 C4 C3 103.68(18) . . ?
C5 C4 C3 134.1(2) . . ?
C4 C5 C6 122.32(19) . . ?
C4 C5 C10 120.9(2) . . ?
C6 C5 C10 116.81(19) . . ?
N2 C6 C7 106.67(19) . . ?
N2 C6 C5 119.78(19) . . ?
C7 C6 C5 133.5(2) . . ?
C8 C7 C6 107.72(19) . . ?
C8 C7 H2 125.0(15) . . ?
C6 C7 H2 127.2(15) . . ?
C7 C8 C9 107.0(2) . . ?
C7 C8 H3 126.7(15) . . ?
C9 C8 H3 126.2(15) . . ?
N2 C9 C8 106.75(19) . . ?
N2 C9 C1 109.57(18) . 2_676 ?
C8 C9 C1 143.7(2) . 2_676 ?
C15 C10 C11 120.02(19) . . ?
C15 C10 C5 120.57(18) . . ?
C11 C10 C5 119.41(19) . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 C16 119.76(19) . . ?
C10 C11 C16 121.85(19) . . ?
C13 C12 C11 122.4(2) . . ?
C13 C12 H4 118.8 . . ?
C11 C12 H4 118.8 . . ?
C12 C13 C14 118.2(2) . . ?
C12 C13 C17 121.1(2) . . ?
C14 C13 C17 120.7(2) . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H5 119.2 . . ?
C15 C14 H5 119.2 . . ?
C14 C15 C10 119.39(19) . . ?
C14 C15 C18 119.5(2) . . ?
C10 C15 C18 121.08(19) . . ?
C11 C16 H6 109.5 . . ?
C11 C16 H7 109.5 . . ?
H6 C16 H7 109.5 . . ?
C11 C16 H8 109.5 . . ?
H6 C16 H8 109.5 . . ?
H7 C16 H8 109.5 . . ?
C13 C17 H9 109.5 . . ?
C13 C17 H10 109.5 . . ?
H9 C17 H10 109.5 . . ?
C13 C17 H11 109.5 . . ?
H9 C17 H11 109.5 . . ?
H10 C17 H11 109.5 . . ?
C15 C18 H12 109.5 . . ?
C15 C18 H13 109.5 . . ?
H12 C18 H13 109.5 . . ?
C15 C18 H14 109.5 . . ?
H12 C18 H14 109.5 . . ?
H13 C18 H14 109.5 . . ?
N3 C19 C20 111.1(2) . . ?
N3 C19 H15 111.2(16) . . ?
C20 C19 H15 108.7(14) . . ?
N3 C19 H16 104.5(15) . . ?
C20 C19 H16 112.3(14) . . ?
H15 C19 H16 109(2) . . ?
C19 C20 C21 114.55(19) . . ?
C19 C20 H17 107.3(15) . . ?
C21 C20 H17 111.1(15) . . ?
C19 C20 H18 105.1(18) . . ?
C21 C20 H18 110.4(17) . . ?
H17 C20 H18 108(2) . . ?
C22 C21 C20 114.1(2) . . ?
C22 C21 H19 108.7 . . ?
C20 C21 H19 108.7 . . ?
C22 C21 H20 108.7 . . ?
C20 C21 H20 108.7 . . ?
H19 C21 H20 107.6 . . ?
C21 C22 H21 109.5 . . ?
C21 C22 H22 109.5 . . ?
H21 C22 H22 109.5 . . ?
C21 C22 H23 109.5 . . ?
H21 C22 H23 109.5 . . ?
H22 C22 H23 109.5 . . ?
C1 N1 C4 112.35(18) . . ?
C1 N1 Ni1 117.91(15) . . ?
C4 N1 Ni1 129.67(15) . . ?
C6 N2 C9 111.81(18) . . ?
C6 N2 Ni1 131.10(15) . . ?
C9 N2 Ni1 116.94(15) . . ?
C3 N3 C19 121.8(2) . . ?
C3 N3 H24 118(2) . . ?
C19 N3 H24 120(2) . . ?
N1 Ni1 N1 180.0 2_676 . ?
N1 Ni1 N2 85.30(8) 2_676 . ?
N1 Ni1 N2 94.70(8) . . ?
N1 Ni1 N2 94.70(8) 2_676 2_676 ?
N1 Ni1 N2 85.30(8) . 2_676 ?
N2 Ni1 N2 180.00(12) . 2_676 ?

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
N1 C1 C2 C3 -1.7(2) . . . . ?
C9 C1 C2 C3 177.3(2) 2_676 . . . ?
C1 C2 C3 N3 179.5(2) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
N3 C3 C4 N1 -178.53(19) . . . . ?
C2 C3 C4 N1 -0.2(2) . . . . ?
N3 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C4 C5 179.1(2) . . . . ?
N1 C4 C5 C6 -0.3(3) . . . . ?
C3 C4 C5 C6 -179.4(2) . . . . ?
N1 C4 C5 C10 -179.06(18) . . . . ?
C3 C4 C5 C10 1.8(4) . . . . ?
C4 C5 C6 N2 -3.4(3) . . . . ?
C10 C5 C6 N2 175.43(18) . . . . ?
C4 C5 C6 C7 176.6(2) . . . . ?
C10 C5 C6 C7 -4.5(3) . . . . ?
N2 C6 C7 C8 -0.1(2) . . . . ?
C5 C6 C7 C8 179.8(2) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
C7 C8 C9 N2 0.1(2) . . . . ?
C7 C8 C9 C1 178.1(3) . . . 2_676 ?
C4 C5 C10 C15 -78.7(3) . . . . ?
C6 C5 C10 C15 102.4(2) . . . . ?
C4 C5 C10 C11 101.1(2) . . . . ?
C6 C5 C10 C11 -77.8(3) . . . . ?
C15 C10 C11 C12 2.0(3) . . . . ?
C5 C10 C11 C12 -177.81(19) . . . . ?
C15 C10 C11 C16 -179.1(2) . . . . ?
C5 C10 C11 C16 1.1(3) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C16 C11 C12 C13 -179.8(2) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C11 C12 C13 C17 178.2(2) . . . . ?
C12 C13 C14 C15 1.9(3) . . . . ?
C17 C13 C14 C15 -177.4(2) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C13 C14 C15 C18 178.0(2) . . . . ?
C11 C10 C15 C14 -1.2(3) . . . . ?
C5 C10 C15 C14 178.6(2) . . . . ?
C11 C10 C15 C18 -180.0(2) . . . . ?
C5 C10 C15 C18 -0.2(3) . . . . ?
N3 C19 C20 C21 59.2(3) . . . . ?
C19 C20 C21 C22 53.4(3) . . . . ?
C2 C1 N1 C4 1.7(2) . . . . ?
C9 C1 N1 C4 -177.64(16) 2_676 . . . ?
C2 C1 N1 Ni1 178.85(14) . . . . ?
C9 C1 N1 Ni1 -0.5(2) 2_676 . . . ?
C5 C4 N1 C1 179.69(19) . . . . ?
C3 C4 N1 C1 -1.0(2) . . . . ?
C5 C4 N1 Ni1 3.0(3) . . . . ?
C3 C4 N1 Ni1 -177.66(15) . . . . ?
C7 C6 N2 C9 0.2(2) . . . . ?
C5 C6 N2 C9 -179.80(18) . . . . ?
C7 C6 N2 Ni1 -175.25(15) . . . . ?
C5 C6 N2 Ni1 4.8(3) . . . . ?
C8 C9 N2 C6 -0.1(2) . . . . ?
C1 C9 N2 C6 -178.89(16) 2_676 . . . ?
C8 C9 N2 Ni1 175.98(13) . . . . ?
C1 C9 N2 Ni1 -2.8(2) 2_676 . . . ?
C2 C3 N3 C19 0.8(3) . . . . ?
C4 C3 N3 C19 178.93(19) . . . . ?
C20 C19 N3 C3 -170.58(19) . . . . ?
C1 N1 Ni1 N2 -178.33(16) . . . . ?
C4 N1 Ni1 N2 -1.8(2) . . . . ?
C1 N1 Ni1 N2 1.67(16) . . . 2_676 ?
C4 N1 Ni1 N2 178.2(2) . . . 2_676 ?
C6 N2 Ni1 N1 177.8(2) . . . 2_676 ?
C9 N2 Ni1 N1 2.55(15) . . . 2_676 ?
C6 N2 Ni1 N1 -2.2(2) . . . . ?
C9 N2 Ni1 N1 -177.45(15) . . . . ?

_refine_diff_density_max         1.058
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.076

_shelxl_version_number           2014-3



