 
data_nelson_johnred
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C20 H29 Cl N2 Ni'
_chemical_formula_weight          391.61
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ni'  'Ni'   0.3393   1.1124
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 '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'
 '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'
 
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    Pca21
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-x+1/2, y, z+1/2'
 'x+1/2, -y, z'
 
_cell_length_a                    16.3306(3)
_cell_length_b                    10.2549(2)
_cell_length_c                    11.1879(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1873.62(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     123(2)
_cell_measurement_reflns_used   4440
_cell_measurement_theta_min     2.9633
_cell_measurement_theta_max     29.4826

 
_exptl_crystal_description     'fragment plate'
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.388
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              832
_exptl_absorpt_coefficient_mu     1.182
_exptl_absorpt_correction_T_min                     0.778
_exptl_absorpt_correction_T_max                     0.960
_exptl_absorpt_correction_type            'analytical'
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       123(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             8979
_diffrn_reflns_av_R_equivalents   0.0316
_diffrn_reflns_av_sigmaI/netI     0.0494
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          2.97
_diffrn_reflns_theta_max          29.55
_reflns_number_total              4499
_reflns_number_gt                 4029
_reflns_threshold_expression      I>2σ(I)
 
_computing_data_collection        'CrysalisPro'
_computing_cell_refinement        'CrysalisPro'
_computing_data_reduction         'CrysalisPro'
_computing_structure_solution     'SHELXS'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   'SHELXL-97'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0266P)²+0.2475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.004(12)
_refine_ls_number_reflns          4499
_refine_ls_number_parameters      217
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0412
_refine_ls_R_factor_gt            0.0336
_refine_ls_wR_factor_ref          0.0683
_refine_ls_wR_factor_gt           0.0652
_refine_ls_goodness_of_fit_ref    1.021
_refine_ls_restrained_S_all       1.021
_refine_ls_shift/su_max           0.001
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ni1 Ni 0.974969(16) -0.11018(3) 0.30327(3) 0.01240(7) Uani 1 1 d . . .
Cl1 Cl 0.90027(4) -0.18204(7) 0.45170(6) 0.02320(15) Uani 1 1 d . . .
N1 N 0.82480(12) -0.09551(19) 0.16541(19) 0.0141(4) Uani 1 1 d . . .
N2 N 0.86181(13) 0.09366(19) 0.22572(18) 0.0144(4) Uani 1 1 d . . .
C1 C 0.88450(15) -0.0329(2) 0.2261(2) 0.0138(5) Uani 1 1 d . . .
C2 C 0.76576(15) -0.0090(2) 0.1269(2) 0.0172(5) Uani 1 1 d . . .
H2 H 0.7180 -0.0293 0.0821 0.021 Uiso 1 1 calc R . .
C3 C 0.78881(15) 0.1094(2) 0.1651(2) 0.0174(5) Uani 1 1 d . . .
H3 H 0.7603 0.1890 0.1527 0.021 Uiso 1 1 calc R . .
C4 C 0.82445(15) -0.2367(2) 0.1421(2) 0.0138(5) Uani 1 1 d . . .
H4 H 0.8693 -0.2770 0.1906 0.017 Uiso 1 1 calc R . .
C5 C 0.74363(16) -0.2977(2) 0.1815(2) 0.0173(5) Uani 1 1 d . . .
H5A H 0.6978 -0.2552 0.1386 0.021 Uiso 1 1 calc R . .
H5B H 0.7357 -0.2832 0.2682 0.021 Uiso 1 1 calc R . .
C6 C 0.74309(16) -0.4441(3) 0.1553(2) 0.0192(5) Uani 1 1 d . . .
H6A H 0.6886 -0.4805 0.1753 0.023 Uiso 1 1 calc R . .
H6B H 0.7843 -0.4880 0.2063 0.023 Uiso 1 1 calc R . .
C7 C 0.76224(17) -0.4714(3) 0.0237(2) 0.0200(6) Uani 1 1 d . . .
H7A H 0.7647 -0.5668 0.0104 0.024 Uiso 1 1 calc R . .
H7B H 0.7179 -0.4355 -0.0270 0.024 Uiso 1 1 calc R . .
C8 C 0.84363(16) -0.4101(2) -0.0120(2) 0.0198(6) Uani 1 1 d . . .
H8A H 0.8541 -0.4264 -0.0979 0.024 Uiso 1 1 calc R . .
H8B H 0.8885 -0.4506 0.0344 0.024 Uiso 1 1 calc R . .
C9 C 0.84220(16) -0.2636(2) 0.0113(2) 0.0165(5) Uani 1 1 d . . .
H9A H 0.8958 -0.2253 -0.0106 0.020 Uiso 1 1 calc R . .
H9B H 0.7996 -0.2223 -0.0389 0.020 Uiso 1 1 calc R . .
C10 C 0.91123(14) 0.1987(2) 0.2761(2) 0.0142(5) Uani 1 1 d . . .
H10 H 0.9603 0.1575 0.3140 0.017 Uiso 1 1 calc R . .
C11 C 0.94238(16) 0.2887(2) 0.1776(2) 0.0185(5) Uani 1 1 d . . .
H11A H 0.9722 0.2366 0.1171 0.022 Uiso 1 1 calc R . .
H11B H 0.8953 0.3309 0.1375 0.022 Uiso 1 1 calc R . .
C12 C 0.99892(18) 0.3927(3) 0.2280(3) 0.0254(6) Uani 1 1 d . . .
H12A H 1.0144 0.4541 0.1636 0.030 Uiso 1 1 calc R . .
H12B H 1.0496 0.3510 0.2580 0.030 Uiso 1 1 calc R . .
C13 C 0.95793(17) 0.4680(2) 0.3296(2) 0.0232(7) Uani 1 1 d . . .
H13A H 0.9981 0.5287 0.3656 0.028 Uiso 1 1 calc R . .
H13B H 0.9122 0.5203 0.2970 0.028 Uiso 1 1 calc R . .
C14 C 0.92548(17) 0.3770(3) 0.4256(2) 0.0201(6) Uani 1 1 d . . .
H14A H 0.8963 0.4286 0.4871 0.024 Uiso 1 1 calc R . .
H14B H 0.9720 0.3323 0.4649 0.024 Uiso 1 1 calc R . .
C15 C 0.86706(16) 0.2749(3) 0.3734(2) 0.0170(5) Uani 1 1 d . . .
H15A H 0.8487 0.2148 0.4372 0.020 Uiso 1 1 calc R . .
H15B H 0.8182 0.3185 0.3394 0.020 Uiso 1 1 calc R . .
C16 C 1.08414(16) -0.0056(3) 0.2601(3) 0.0260(7) Uani 1 1 d . . .
H16 H 1.0873 0.0862 0.2495 0.031 Uiso 1 1 calc R . .
C17 C 1.06154(16) -0.0986(3) 0.1703(3) 0.0244(6) Uani 1 1 d . . .
H17 H 1.0441 -0.0785 0.0914 0.029 Uiso 1 1 calc R . .
C18 C 1.06961(16) -0.2250(3) 0.2188(2) 0.0201(6) Uani 1 1 d . . .
H18 H 1.0640 -0.3053 0.1774 0.024 Uiso 1 1 calc R . .
C19 C 1.08750(16) -0.2084(3) 0.3405(2) 0.0204(6) Uani 1 1 d . . .
H19 H 1.0906 -0.2762 0.3981 0.024 Uiso 1 1 calc R . .
C20 C 1.10037(15) -0.0720(3) 0.3638(3) 0.0260(7) Uani 1 1 d . . .
H20 H 1.1171 -0.0347 0.4376 0.031 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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(2) . ?
Ni1 C17 2.056(3) . ?
Ni1 C16 2.136(3) . ?
Ni1 C19 2.137(3) . ?
Ni1 C18 2.160(3) . ?
Ni1 Cl1 2.1884(7) . ?
Ni1 C20 2.192(3) . ?
N1 C1 1.350(3) . ?
N1 C2 1.380(3) . ?
N1 C4 1.472(3) . ?
N2 C1 1.350(3) . ?
N2 C3 1.381(3) . ?
N2 C10 1.460(3) . ?
C2 C3 1.341(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.518(3) . ?
C4 C5 1.525(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.530(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.531(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.524(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.521(3) . ?
C10 C11 1.525(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.520(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.529(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.532(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C20 1.372(4) . ?
C16 C17 1.433(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.438(4) . ?
C19 H19 0.9500 . ?
C20 H20 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 Ni1 C17 100.54(11) . . ?
C1 Ni1 C16 109.83(11) . . ?
C17 Ni1 C16 39.92(11) . . ?
C1 Ni1 C19 163.97(10) . . ?
C17 Ni1 C19 64.97(10) . . ?
C16 Ni1 C19 64.07(10) . . ?
C1 Ni1 C18 126.10(10) . . ?
C17 Ni1 C18 39.03(11) . . ?
C16 Ni1 C18 65.00(11) . . ?
C19 Ni1 C18 38.09(10) . . ?
C1 Ni1 Cl1 93.00(8) . . ?
C17 Ni1 Cl1 162.18(8) . . ?
C16 Ni1 Cl1 143.72(9) . . ?
C19 Ni1 Cl1 99.96(8) . . ?
C18 Ni1 Cl1 123.16(8) . . ?
C1 Ni1 C20 142.97(11) . . ?
C17 Ni1 C20 64.59(12) . . ?
C16 Ni1 C20 36.93(11) . . ?
C19 Ni1 C20 38.77(10) . . ?
C18 Ni1 C20 64.16(11) . . ?
Cl1 Ni1 C20 110.26(8) . . ?
C1 N1 C2 110.8(2) . . ?
C1 N1 C4 124.0(2) . . ?
C2 N1 C4 125.1(2) . . ?
C1 N2 C3 110.5(2) . . ?
C1 N2 C10 123.8(2) . . ?
C3 N2 C10 125.5(2) . . ?
N2 C1 N1 104.9(2) . . ?
N2 C1 Ni1 128.34(18) . . ?
N1 C1 Ni1 126.59(18) . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N1 C4 C9 110.4(2) . . ?
N1 C4 C5 110.8(2) . . ?
C9 C4 C5 111.7(2) . . ?
N1 C4 H4 107.9 . . ?
C9 C4 H4 107.9 . . ?
C5 C4 H4 107.9 . . ?
C4 C5 C6 110.6(2) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 111.3(2) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 110.8(2) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 110.4(2) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C4 C9 C8 110.30(19) . . ?
C4 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C4 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C15 113.2(2) . . ?
N2 C10 C11 110.56(19) . . ?
C15 C10 C11 111.4(2) . . ?
N2 C10 H10 107.1 . . ?
C15 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C12 C11 C10 111.0(2) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.4(2) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.6(2) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.6(2) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C10 C15 C14 109.2(2) . . ?
C10 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C10 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C20 C16 C17 108.2(2) . . ?
C20 C16 Ni1 73.77(16) . . ?
C17 C16 Ni1 67.03(15) . . ?
C20 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
Ni1 C16 H16 124.8 . . ?
C18 C17 C16 108.5(3) . . ?
C18 C17 Ni1 74.49(16) . . ?
C16 C17 Ni1 73.05(15) . . ?
C18 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
Ni1 C17 H17 118.6 . . ?
C19 C18 C17 106.3(3) . . ?
C19 C18 Ni1 70.03(16) . . ?
C17 C18 Ni1 66.48(15) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
Ni1 C18 H18 128.1 . . ?
C18 C19 C20 109.0(2) . . ?
C18 C19 Ni1 71.88(16) . . ?
C20 C19 Ni1 72.71(14) . . ?
C18 C19 H19 125.5 . . ?
C20 C19 H19 125.5 . . ?
Ni1 C19 H19 121.6 . . ?
C16 C20 C19 107.5(2) . . ?
C16 C20 Ni1 69.30(16) . . ?
C19 C20 Ni1 68.51(14) . . ?
C16 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
Ni1 C20 H20 127.5 . . ?
 
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
C3 N2 C1 N1 -0.2(3) . . . . ?
C10 N2 C1 N1 -176.5(2) . . . . ?
C3 N2 C1 Ni1 -176.00(18) . . . . ?
C10 N2 C1 Ni1 7.7(4) . . . . ?
C2 N1 C1 N2 0.4(3) . . . . ?
C4 N1 C1 N2 179.3(2) . . . . ?
C2 N1 C1 Ni1 176.31(17) . . . . ?
C4 N1 C1 Ni1 -4.8(3) . . . . ?
C17 Ni1 C1 N2 -91.3(2) . . . . ?
C16 Ni1 C1 N2 -51.0(2) . . . . ?
C19 Ni1 C1 N2 -115.6(4) . . . . ?
C18 Ni1 C1 N2 -123.9(2) . . . . ?
Cl1 Ni1 C1 N2 100.3(2) . . . . ?
C20 Ni1 C1 N2 -29.9(3) . . . . ?
C17 Ni1 C1 N1 93.7(2) . . . . ?
C16 Ni1 C1 N1 134.1(2) . . . . ?
C19 Ni1 C1 N1 69.4(5) . . . . ?
C18 Ni1 C1 N1 61.1(3) . . . . ?
Cl1 Ni1 C1 N1 -74.6(2) . . . . ?
C20 Ni1 C1 N1 155.2(2) . . . . ?
C1 N1 C2 C3 -0.5(3) . . . . ?
C4 N1 C2 C3 -179.3(2) . . . . ?
N1 C2 C3 N2 0.3(3) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C10 N2 C3 C2 176.1(2) . . . . ?
C1 N1 C4 C9 -107.8(3) . . . . ?
C2 N1 C4 C9 70.9(3) . . . . ?
C1 N1 C4 C5 127.9(2) . . . . ?
C2 N1 C4 C5 -53.4(3) . . . . ?
N1 C4 C5 C6 179.1(2) . . . . ?
C9 C4 C5 C6 55.6(3) . . . . ?
C4 C5 C6 C7 -54.5(3) . . . . ?
C5 C6 C7 C8 55.9(3) . . . . ?
C6 C7 C8 C9 -57.4(3) . . . . ?
N1 C4 C9 C8 178.78(19) . . . . ?
C5 C4 C9 C8 -57.4(3) . . . . ?
C7 C8 C9 C4 58.0(3) . . . . ?
C1 N2 C10 C15 -121.9(2) . . . . ?
C3 N2 C10 C15 62.4(3) . . . . ?
C1 N2 C10 C11 112.4(3) . . . . ?
C3 N2 C10 C11 -63.3(3) . . . . ?
N2 C10 C11 C12 -175.9(2) . . . . ?
C15 C10 C11 C12 57.4(3) . . . . ?
C10 C11 C12 C13 -54.1(3) . . . . ?
C11 C12 C13 C14 53.5(3) . . . . ?
C12 C13 C14 C15 -55.3(3) . . . . ?
N2 C10 C15 C14 176.6(2) . . . . ?
C11 C10 C15 C14 -58.1(3) . . . . ?
C13 C14 C15 C10 57.1(3) . . . . ?
C1 Ni1 C16 C20 158.85(16) . . . . ?
C17 Ni1 C16 C20 -118.5(2) . . . . ?
C19 Ni1 C16 C20 -37.26(15) . . . . ?
C18 Ni1 C16 C20 -79.62(17) . . . . ?
Cl1 Ni1 C16 C20 33.0(2) . . . . ?
C1 Ni1 C16 C17 -82.64(18) . . . . ?
C19 Ni1 C16 C17 81.25(17) . . . . ?
C18 Ni1 C16 C17 38.89(16) . . . . ?
Cl1 Ni1 C16 C17 151.53(14) . . . . ?
C20 Ni1 C16 C17 118.5(2) . . . . ?
C20 C16 C17 C18 -4.0(3) . . . . ?
Ni1 C16 C17 C18 -66.63(19) . . . . ?
C20 C16 C17 Ni1 62.67(19) . . . . ?
C1 Ni1 C17 C18 -136.23(17) . . . . ?
C16 Ni1 C17 C18 115.4(2) . . . . ?
C19 Ni1 C17 C18 36.56(16) . . . . ?
Cl1 Ni1 C17 C18 2.6(4) . . . . ?
C20 Ni1 C17 C18 79.61(18) . . . . ?
C1 Ni1 C17 C16 108.39(17) . . . . ?
C19 Ni1 C17 C16 -78.82(17) . . . . ?
C18 Ni1 C17 C16 -115.4(2) . . . . ?
Cl1 Ni1 C17 C16 -112.8(3) . . . . ?
C20 Ni1 C17 C16 -35.77(15) . . . . ?
C16 C17 C18 C19 6.7(3) . . . . ?
Ni1 C17 C18 C19 -58.96(19) . . . . ?
C16 C17 C18 Ni1 65.68(18) . . . . ?
C1 Ni1 C18 C19 176.29(16) . . . . ?
C17 Ni1 C18 C19 119.0(2) . . . . ?
C16 Ni1 C18 C19 79.20(18) . . . . ?
Cl1 Ni1 C18 C19 -60.07(18) . . . . ?
C20 Ni1 C18 C19 38.16(16) . . . . ?
C1 Ni1 C18 C17 57.3(2) . . . . ?
C16 Ni1 C18 C17 -39.77(18) . . . . ?
C19 Ni1 C18 C17 -119.0(2) . . . . ?
Cl1 Ni1 C18 C17 -179.05(14) . . . . ?
C20 Ni1 C18 C17 -80.82(19) . . . . ?
C17 C18 C19 C20 -7.0(3) . . . . ?
Ni1 C18 C19 C20 -63.70(18) . . . . ?
C17 C18 C19 Ni1 56.71(18) . . . . ?
C1 Ni1 C19 C18 -10.9(5) . . . . ?
C17 Ni1 C19 C18 -37.45(17) . . . . ?
C16 Ni1 C19 C18 -81.88(18) . . . . ?
Cl1 Ni1 C19 C18 132.56(16) . . . . ?
C20 Ni1 C19 C18 -117.4(2) . . . . ?
C1 Ni1 C19 C20 106.5(4) . . . . ?
C17 Ni1 C19 C20 79.94(18) . . . . ?
C16 Ni1 C19 C20 35.51(16) . . . . ?
C18 Ni1 C19 C20 117.4(2) . . . . ?
Cl1 Ni1 C19 C20 -110.05(15) . . . . ?
C17 C16 C20 C19 -0.4(3) . . . . ?
Ni1 C16 C20 C19 58.02(17) . . . . ?
C17 C16 C20 Ni1 -58.41(18) . . . . ?
C18 C19 C20 C16 4.7(3) . . . . ?
Ni1 C19 C20 C16 -58.51(18) . . . . ?
C18 C19 C20 Ni1 63.17(19) . . . . ?
C1 Ni1 C20 C16 -34.3(2) . . . . ?
C17 Ni1 C20 C16 38.63(16) . . . . ?
C19 Ni1 C20 C16 119.6(2) . . . . ?
C18 Ni1 C20 C16 82.12(18) . . . . ?
Cl1 Ni1 C20 C16 -159.90(14) . . . . ?
C1 Ni1 C20 C19 -153.91(17) . . . . ?
C17 Ni1 C20 C19 -80.98(17) . . . . ?
C16 Ni1 C20 C19 -119.6(2) . . . . ?
C18 Ni1 C20 C19 -37.49(16) . . . . ?
Cl1 Ni1 C20 C19 80.49(15) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.909
_diffrn_reflns_theta_full              27.00
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.421
_refine_diff_density_min   -0.344
_refine_diff_density_rms    0.064

#===END
 
data_nelson_nijan2015
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C32 H53 Cl N2 Ni'
_chemical_formula_weight          559.92
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ni'  'Ni'  -3.0029   0.5091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/n
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    8.5685(2)
_cell_length_b                    13.9639(3)
_cell_length_c                    25.1631(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.719(2)
_cell_angle_gamma                 90.00
_cell_volume                      2983.48(12)
_cell_formula_units_Z             4
_cell_measurement_temperature     123(2)
_cell_measurement_reflns_used   4476
_cell_measurement_theta_min     3.6210
_cell_measurement_theta_max     72.8880

 
_exptl_crystal_description        fragment
_exptl_crystal_colour             orange
_exptl_crystal_size_max                            0.2665
_exptl_crystal_size_mid                            0.2150
_exptl_crystal_size_min                            0.1523

_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.247
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1216
_exptl_absorpt_coefficient_mu     1.912
_exptl_absorpt_correction_T_min                     0.689
_exptl_absorpt_correction_T_max                     0.799
_exptl_absorpt_correction_type            'analytical'
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       123(2)
_diffrn_radiation_wavelength      1.54180
_diffrn_radiation_type            CuK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type 'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             11638
_diffrn_reflns_av_R_equivalents   0.0313
_diffrn_reflns_av_sigmaI/netI     0.0459
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          5.27
_diffrn_reflns_theta_max          73.08
_reflns_number_total              5828
_reflns_number_gt                 4521
_reflns_threshold_expression      I>2σ(I)
 
_computing_data_collection      'CrysalisPro'
_computing_cell_refinement        'CrysalisPro'
_computing_data_reduction         'CrysalisPro'
_computing_structure_solution     'SHELXS'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   'SHELXL-97 '
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0496P)²+1.1258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5828
_refine_ls_number_parameters      325
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0587
_refine_ls_R_factor_gt            0.0427
_refine_ls_wR_factor_ref          0.1145
_refine_ls_wR_factor_gt           0.1037
_refine_ls_goodness_of_fit_ref    1.036
_refine_ls_restrained_S_all       1.036
_refine_ls_shift/su_max           0.001
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ni1 Ni 0.59563(4) 0.14618(3) 0.725460(15) 0.02612(12) Uani 1 1 d . . .
Cl1 Cl 0.83530(7) 0.16263(4) 0.76650(3) 0.03659(15) Uani 1 1 d . . .
N1 N 0.5864(2) 0.33911(13) 0.68022(7) 0.0268(4) Uani 1 1 d . . .
N2 N 0.4986(2) 0.33616(13) 0.75632(8) 0.0274(4) Uani 1 1 d . . .
C1 C 0.5573(3) 0.27929(15) 0.72021(9) 0.0250(5) Uani 1 1 d . . .
C2 C 0.5456(3) 0.43192(16) 0.69157(9) 0.0299(5) Uani 1 1 d . . .
H2 H 0.5552 0.4868 0.6699 0.036 Uiso 1 1 calc R . .
C3 C 0.4900(3) 0.43013(16) 0.73885(9) 0.0311(5) Uani 1 1 d . . .
H3 H 0.4519 0.4832 0.7569 0.037 Uiso 1 1 calc R . .
C4 C 0.6501(3) 0.30923(16) 0.63129(9) 0.0274(5) Uani 1 1 d . . .
H4 H 0.6719 0.2389 0.6340 0.033 Uiso 1 1 calc R . .
C5 C 0.5274(3) 0.32629(17) 0.58169(9) 0.0315(5) Uani 1 1 d . . .
H5A H 0.4234 0.3035 0.5894 0.038 Uiso 1 1 calc R . .
H5B H 0.5189 0.3959 0.5745 0.038 Uiso 1 1 calc R . .
C6 C 0.5686(3) 0.27521(18) 0.53150(9) 0.0321(5) Uani 1 1 d . . .
H6A H 0.5010 0.3012 0.4998 0.039 Uiso 1 1 calc R . .
H6B H 0.6793 0.2900 0.5273 0.039 Uiso 1 1 calc R . .
C7 C 0.5486(3) 0.16634(18) 0.53232(10) 0.0329(5) Uani 1 1 d . . .
H7A H 0.4347 0.1511 0.5272 0.039 Uiso 1 1 calc R . .
H7B H 0.5939 0.1420 0.5680 0.039 Uiso 1 1 calc R . .
C8 C 0.6266(3) 0.11397(19) 0.48933(10) 0.0364(6) Uani 1 1 d . . .
H8A H 0.5862 0.1413 0.4538 0.044 Uiso 1 1 calc R . .
H8B H 0.5952 0.0457 0.4891 0.044 Uiso 1 1 calc R . .
C9 C 0.8070(3) 0.11983(18) 0.49722(10) 0.0344(5) Uani 1 1 d . . .
H9A H 0.8462 0.0908 0.4656 0.041 Uiso 1 1 calc R . .
H9B H 0.8383 0.1881 0.4986 0.041 Uiso 1 1 calc R . .
C10 C 0.8873(3) 0.07015(18) 0.54777(10) 0.0350(5) Uani 1 1 d . . .
H10A H 0.8947 0.0007 0.5405 0.042 Uiso 1 1 calc R . .
H10B H 0.8208 0.0781 0.5768 0.042 Uiso 1 1 calc R . .
C11 C 1.0523(3) 0.10857(19) 0.56721(11) 0.0379(6) Uani 1 1 d . . .
H11A H 1.1150 0.1081 0.5369 0.045 Uiso 1 1 calc R . .
H11B H 1.1046 0.0654 0.5953 0.045 Uiso 1 1 calc R . .
C12 C 1.0505(3) 0.21080(18) 0.58996(11) 0.0382(6) Uani 1 1 d . . .
H12A H 1.1588 0.2370 0.5938 0.046 Uiso 1 1 calc R . .
H12B H 0.9835 0.2517 0.5641 0.046 Uiso 1 1 calc R . .
C13 C 0.9897(3) 0.21558(18) 0.64407(10) 0.0372(6) Uani 1 1 d . . .
H13A H 1.0705 0.1880 0.6717 0.045 Uiso 1 1 calc R . .
H13B H 0.8942 0.1752 0.6425 0.045 Uiso 1 1 calc R . .
C14 C 0.9495(3) 0.31695(18) 0.66151(10) 0.0357(6) Uani 1 1 d . . .
H14A H 0.9291 0.3149 0.6993 0.043 Uiso 1 1 calc R . .
H14B H 1.0418 0.3589 0.6598 0.043 Uiso 1 1 calc R . .
C15 C 0.8063(3) 0.36085(17) 0.62712(10) 0.0315(5) Uani 1 1 d . . .
H15A H 0.8253 0.3604 0.5892 0.038 Uiso 1 1 calc R . .
H15B H 0.7962 0.4285 0.6379 0.038 Uiso 1 1 calc R . .
C16 C 0.4516(3) 0.30328(16) 0.80765(9) 0.0298(5) Uani 1 1 d . . .
H16 H 0.4819 0.2343 0.8122 0.036 Uiso 1 1 calc R . .
C17 C 0.2703(3) 0.30974(18) 0.80623(10) 0.0341(5) Uani 1 1 d . . .
H17A H 0.2401 0.3778 0.8089 0.041 Uiso 1 1 calc R . .
H17B H 0.2190 0.2851 0.7713 0.041 Uiso 1 1 calc R . .
C18 C 0.2091(3) 0.25366(18) 0.85125(10) 0.0348(5) Uani 1 1 d . . .
H18A H 0.0965 0.2694 0.8514 0.042 Uiso 1 1 calc R . .
H18B H 0.2670 0.2746 0.8860 0.042 Uiso 1 1 calc R . .
C19 C 0.2259(3) 0.14503(17) 0.84642(10) 0.0328(5) Uani 1 1 d . . .
H19A H 0.3305 0.1308 0.8357 0.039 Uiso 1 1 calc R . .
H19B H 0.1453 0.1219 0.8174 0.039 Uiso 1 1 calc R . .
C20 C 0.2087(3) 0.08861(18) 0.89793(10) 0.0339(5) Uani 1 1 d . . .
H20A H 0.1079 0.1068 0.9103 0.041 Uiso 1 1 calc R . .
H20B H 0.2033 0.0194 0.8893 0.041 Uiso 1 1 calc R . .
C21 C 0.3416(3) 0.10495(18) 0.94353(9) 0.0330(5) Uani 1 1 d . . .
H21A H 0.3124 0.0753 0.9765 0.040 Uiso 1 1 calc R . .
H21B H 0.3533 0.1747 0.9501 0.040 Uiso 1 1 calc R . .
C22 C 0.5003(3) 0.06427(18) 0.93298(10) 0.0344(5) Uani 1 1 d . . .
H22A H 0.5094 0.0712 0.8944 0.041 Uiso 1 1 calc R . .
H22B H 0.5033 -0.0050 0.9415 0.041 Uiso 1 1 calc R . .
C23 C 0.6427(3) 0.11338(19) 0.96593(10) 0.0368(6) Uani 1 1 d . . .
H23A H 0.6279 0.1127 1.0043 0.044 Uiso 1 1 calc R . .
H23B H 0.7389 0.0761 0.9622 0.044 Uiso 1 1 calc R . .
C24 C 0.6666(3) 0.21677(18) 0.94873(10) 0.0357(6) Uani 1 1 d . . .
H24A H 0.5652 0.2514 0.9469 0.043 Uiso 1 1 calc R . .
H24B H 0.7425 0.2484 0.9764 0.043 Uiso 1 1 calc R . .
C25 C 0.7268(3) 0.22504(19) 0.89485(10) 0.0353(6) Uani 1 1 d . . .
H25A H 0.6680 0.1794 0.8695 0.042 Uiso 1 1 calc R . .
H25B H 0.8391 0.2061 0.8993 0.042 Uiso 1 1 calc R . .
C26 C 0.7111(3) 0.32594(18) 0.87018(10) 0.0360(6) Uani 1 1 d . . .
H26A H 0.7651 0.3721 0.8963 0.043 Uiso 1 1 calc R . .
H26B H 0.7655 0.3272 0.8379 0.043 Uiso 1 1 calc R . .
C27 C 0.5412(3) 0.35852(18) 0.85457(10) 0.0352(6) Uani 1 1 d . . .
H27A H 0.5413 0.4273 0.8451 0.042 Uiso 1 1 calc R . .
H27B H 0.4844 0.3517 0.8861 0.042 Uiso 1 1 calc R . .
C28 C 0.4647(3) 0.02465(16) 0.75130(10) 0.0309(5) Uani 1 1 d . . .
H28 H 0.4534 0.0061 0.7869 0.037 Uiso 1 1 calc R . .
C29 C 0.3686(3) 0.08798(17) 0.71913(10) 0.0324(5) Uani 1 1 d . . .
H29 H 0.2827 0.1230 0.7296 0.039 Uiso 1 1 calc R . .
C30 C 0.4220(3) 0.09120(17) 0.66710(10) 0.0329(5) Uani 1 1 d . . .
H30 H 0.3779 0.1290 0.6374 0.040 Uiso 1 1 calc R . .
C31 C 0.5497(3) 0.02912(17) 0.66811(10) 0.0338(5) Uani 1 1 d . . .
H31 H 0.6044 0.0138 0.6388 0.041 Uiso 1 1 calc R . .
C32 C 0.5826(3) -0.00688(16) 0.72091(9) 0.0309(5) Uani 1 1 d . . .
H32 H 0.6701 -0.0460 0.7340 0.037 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.889(2) . ?
Ni1 C30 2.091(2) . ?
Ni1 C29 2.095(2) . ?
Ni1 C32 2.142(2) . ?
Ni1 C28 2.181(2) . ?
Ni1 C31 2.181(2) . ?
Ni1 Cl1 2.1833(7) . ?
N1 C1 1.356(3) . ?
N1 C2 1.382(3) . ?
N1 C4 1.472(3) . ?
N2 C1 1.354(3) . ?
N2 C3 1.383(3) . ?
N2 C16 1.477(3) . ?
C2 C3 1.340(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C15 1.537(3) . ?
C4 C5 1.539(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.533(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.530(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.532(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.534(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.529(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.530(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.539(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.535(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.531(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C27 1.528(3) . ?
C16 C17 1.552(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.527(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.541(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.541(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.518(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.538(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.392(3) . ?
C28 C32 1.417(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.445(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.413(3) . ?
C31 H31 0.9500 . ?
C32 H32 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 Ni1 C30 102.22(9) . . ?
C1 Ni1 C29 103.04(9) . . ?
C30 Ni1 C29 40.38(9) . . ?
C1 Ni1 C32 166.06(9) . . ?
C30 Ni1 C32 64.48(9) . . ?
C29 Ni1 C32 64.39(9) . . ?
C1 Ni1 C28 134.03(10) . . ?
C30 Ni1 C28 65.03(9) . . ?
C29 Ni1 C28 37.92(9) . . ?
C32 Ni1 C28 38.24(9) . . ?
C1 Ni1 C31 132.60(9) . . ?
C30 Ni1 C31 38.00(9) . . ?
C29 Ni1 C31 64.90(10) . . ?
C32 Ni1 C31 38.14(9) . . ?
C28 Ni1 C31 63.88(9) . . ?
C1 Ni1 Cl1 94.19(7) . . ?
C30 Ni1 Cl1 154.97(8) . . ?
C29 Ni1 Cl1 151.85(7) . . ?
C32 Ni1 Cl1 99.73(7) . . ?
C28 Ni1 Cl1 115.44(7) . . ?
C31 Ni1 Cl1 117.81(7) . . ?
C1 N1 C2 110.33(19) . . ?
C1 N1 C4 124.85(19) . . ?
C2 N1 C4 124.82(19) . . ?
C1 N2 C3 110.60(19) . . ?
C1 N2 C16 125.05(19) . . ?
C3 N2 C16 124.35(19) . . ?
N2 C1 N1 104.99(19) . . ?
N2 C1 Ni1 127.37(17) . . ?
N1 C1 Ni1 127.62(17) . . ?
C3 C2 N1 107.2(2) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.9(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N1 C4 C15 110.38(18) . . ?
N1 C4 C5 110.18(18) . . ?
C15 C4 C5 112.25(19) . . ?
N1 C4 H4 108.0 . . ?
C15 C4 H4 108.0 . . ?
C5 C4 H4 108.0 . . ?
C6 C5 C4 112.86(19) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 114.4(2) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 113.8(2) . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 114.3(2) . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 114.6(2) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 113.6(2) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 112.9(2) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 113.2(2) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 114.4(2) . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 113.7(2) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C4 114.4(2) . . ?
C14 C15 H15A 108.7 . . ?
C4 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C4 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N2 C16 C27 110.56(19) . . ?
N2 C16 C17 110.57(18) . . ?
C27 C16 C17 112.7(2) . . ?
N2 C16 H16 107.6 . . ?
C27 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C18 C17 C16 113.32(19) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 113.8(2) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 114.8(2) . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 114.3(2) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 114.0(2) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 113.5(2) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 113.2(2) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 113.5(2) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 114.1(2) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 C25 113.9(2) . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C16 114.3(2) . . ?
C26 C27 H27A 108.7 . . ?
C16 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C16 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C32 107.0(2) . . ?
C29 C28 Ni1 67.67(13) . . ?
C32 C28 Ni1 69.41(13) . . ?
C29 C28 H28 126.5 . . ?
C32 C28 H28 126.5 . . ?
Ni1 C28 H28 128.0 . . ?
C28 C29 C30 108.2(2) . . ?
C28 C29 Ni1 74.40(14) . . ?
C30 C29 Ni1 69.67(13) . . ?
C28 C29 H29 125.9 . . ?
C30 C29 H29 125.9 . . ?
Ni1 C29 H29 121.7 . . ?
C31 C30 C29 107.9(2) . . ?
C31 C30 Ni1 74.51(14) . . ?
C29 C30 Ni1 69.94(13) . . ?
C31 C30 H30 126.0 . . ?
C29 C30 H30 126.0 . . ?
Ni1 C30 H30 121.2 . . ?
C30 C31 C32 107.2(2) . . ?
C30 C31 Ni1 67.50(13) . . ?
C32 C31 Ni1 69.45(13) . . ?
C30 C31 H31 126.4 . . ?
C32 C31 H31 126.4 . . ?
Ni1 C31 H31 128.2 . . ?
C31 C32 C28 109.3(2) . . ?
C31 C32 Ni1 72.41(14) . . ?
C28 C32 Ni1 72.36(13) . . ?
C31 C32 H32 125.4 . . ?
C28 C32 H32 125.4 . . ?
Ni1 C32 H32 121.5 . . ?
 
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
C3 N2 C1 N1 0.5(3) . . . . ?
C16 N2 C1 N1 -178.85(19) . . . . ?
C3 N2 C1 Ni1 178.93(16) . . . . ?
C16 N2 C1 Ni1 -0.4(3) . . . . ?
C2 N1 C1 N2 -0.1(2) . . . . ?
C4 N1 C1 N2 -179.24(19) . . . . ?
C2 N1 C1 Ni1 -178.58(16) . . . . ?
C4 N1 C1 Ni1 2.3(3) . . . . ?
C30 Ni1 C1 N2 109.9(2) . . . . ?
C29 Ni1 C1 N2 68.5(2) . . . . ?
C32 Ni1 C1 N2 93.2(4) . . . . ?
C28 Ni1 C1 N2 43.0(3) . . . . ?
C31 Ni1 C1 N2 136.25(19) . . . . ?
Cl1 Ni1 C1 N2 -89.1(2) . . . . ?
C30 Ni1 C1 N1 -72.0(2) . . . . ?
C29 Ni1 C1 N1 -113.4(2) . . . . ?
C32 Ni1 C1 N1 -88.7(5) . . . . ?
C28 Ni1 C1 N1 -138.91(18) . . . . ?
C31 Ni1 C1 N1 -45.6(3) . . . . ?
Cl1 Ni1 C1 N1 89.03(19) . . . . ?
C1 N1 C2 C3 -0.3(3) . . . . ?
C4 N1 C2 C3 178.8(2) . . . . ?
N1 C2 C3 N2 0.5(3) . . . . ?
C1 N2 C3 C2 -0.6(3) . . . . ?
C16 N2 C3 C2 178.7(2) . . . . ?
C1 N1 C4 C15 -120.4(2) . . . . ?
C2 N1 C4 C15 60.6(3) . . . . ?
C1 N1 C4 C5 115.1(2) . . . . ?
C2 N1 C4 C5 -63.9(3) . . . . ?
N1 C4 C5 C6 -166.03(19) . . . . ?
C15 C4 C5 C6 70.5(3) . . . . ?
C4 C5 C6 C7 72.0(3) . . . . ?
C5 C6 C7 C8 -165.9(2) . . . . ?
C6 C7 C8 C9 66.7(3) . . . . ?
C7 C8 C9 C10 64.9(3) . . . . ?
C8 C9 C10 C11 -156.7(2) . . . . ?
C9 C10 C11 C12 69.7(3) . . . . ?
C10 C11 C12 C13 71.8(3) . . . . ?
C11 C12 C13 C14 -166.2(2) . . . . ?
C12 C13 C14 C15 68.3(3) . . . . ?
C13 C14 C15 C4 65.4(3) . . . . ?
N1 C4 C15 C14 80.3(2) . . . . ?
C5 C4 C15 C14 -156.4(2) . . . . ?
C1 N2 C16 C27 123.2(2) . . . . ?
C3 N2 C16 C27 -56.1(3) . . . . ?
C1 N2 C16 C17 -111.3(2) . . . . ?
C3 N2 C16 C17 69.5(3) . . . . ?
N2 C16 C17 C18 165.00(19) . . . . ?
C27 C16 C17 C18 -70.7(3) . . . . ?
C16 C17 C18 C19 -67.6(3) . . . . ?
C17 C18 C19 C20 164.0(2) . . . . ?
C18 C19 C20 C21 -67.8(3) . . . . ?
C19 C20 C21 C22 -68.1(3) . . . . ?
C20 C21 C22 C23 156.6(2) . . . . ?
C21 C22 C23 C24 -68.9(3) . . . . ?
C22 C23 C24 C25 -71.7(3) . . . . ?
C23 C24 C25 C26 165.0(2) . . . . ?
C24 C25 C26 C27 -66.0(3) . . . . ?
C25 C26 C27 C16 -68.2(3) . . . . ?
N2 C16 C27 C26 -77.2(2) . . . . ?
C17 C16 C27 C26 158.5(2) . . . . ?
C1 Ni1 C28 C29 43.1(2) . . . . ?
C30 Ni1 C28 C29 -39.70(15) . . . . ?
C32 Ni1 C28 C29 -119.5(2) . . . . ?
C31 Ni1 C28 C29 -81.98(16) . . . . ?
Cl1 Ni1 C28 C29 168.01(13) . . . . ?
C1 Ni1 C28 C32 162.61(14) . . . . ?
C30 Ni1 C28 C32 79.82(15) . . . . ?
C29 Ni1 C28 C32 119.5(2) . . . . ?
C31 Ni1 C28 C32 37.54(14) . . . . ?
Cl1 Ni1 C28 C32 -72.47(14) . . . . ?
C32 C28 C29 C30 3.5(3) . . . . ?
Ni1 C28 C29 C30 61.89(16) . . . . ?
C32 C28 C29 Ni1 -58.43(16) . . . . ?
C1 Ni1 C29 C28 -149.72(15) . . . . ?
C30 Ni1 C29 C28 116.7(2) . . . . ?
C32 Ni1 C29 C28 36.67(14) . . . . ?
C31 Ni1 C29 C28 79.07(15) . . . . ?
Cl1 Ni1 C29 C28 -23.4(2) . . . . ?
C1 Ni1 C29 C30 93.62(15) . . . . ?
C32 Ni1 C29 C30 -79.99(15) . . . . ?
C28 Ni1 C29 C30 -116.7(2) . . . . ?
C31 Ni1 C29 C30 -37.59(13) . . . . ?
Cl1 Ni1 C29 C30 -140.09(14) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
Ni1 C29 C30 C31 65.35(16) . . . . ?
C28 C29 C30 Ni1 -64.95(16) . . . . ?
C1 Ni1 C30 C31 147.98(15) . . . . ?
C29 Ni1 C30 C31 -116.2(2) . . . . ?
C32 Ni1 C30 C31 -36.44(14) . . . . ?
C28 Ni1 C30 C31 -78.89(15) . . . . ?
Cl1 Ni1 C30 C31 18.1(3) . . . . ?
C1 Ni1 C30 C29 -95.83(15) . . . . ?
C32 Ni1 C30 C29 79.75(15) . . . . ?
C28 Ni1 C30 C29 37.29(13) . . . . ?
C31 Ni1 C30 C29 116.2(2) . . . . ?
Cl1 Ni1 C30 C29 134.33(16) . . . . ?
C29 C30 C31 C32 -4.1(3) . . . . ?
Ni1 C30 C31 C32 58.27(16) . . . . ?
C29 C30 C31 Ni1 -62.37(15) . . . . ?
C1 Ni1 C31 C30 -44.7(2) . . . . ?
C29 Ni1 C31 C30 39.95(15) . . . . ?
C32 Ni1 C31 C30 119.8(2) . . . . ?
C28 Ni1 C31 C30 82.17(16) . . . . ?
Cl1 Ni1 C31 C30 -171.43(13) . . . . ?
C1 Ni1 C31 C32 -164.55(15) . . . . ?
C30 Ni1 C31 C32 -119.8(2) . . . . ?
C29 Ni1 C31 C32 -79.85(16) . . . . ?
C28 Ni1 C31 C32 -37.63(14) . . . . ?
Cl1 Ni1 C31 C32 68.77(15) . . . . ?
C30 C31 C32 C28 6.3(3) . . . . ?
Ni1 C31 C32 C28 63.40(16) . . . . ?
C30 C31 C32 Ni1 -57.05(16) . . . . ?
C29 C28 C32 C31 -6.1(3) . . . . ?
Ni1 C28 C32 C31 -63.43(17) . . . . ?
C29 C28 C32 Ni1 57.34(16) . . . . ?
C1 Ni1 C32 C31 54.5(5) . . . . ?
C30 Ni1 C32 C31 36.30(15) . . . . ?
C29 Ni1 C32 C31 81.29(16) . . . . ?
C28 Ni1 C32 C31 117.7(2) . . . . ?
Cl1 Ni1 C32 C31 -123.23(14) . . . . ?
C1 Ni1 C32 C28 -63.2(4) . . . . ?
C30 Ni1 C32 C28 -81.37(15) . . . . ?
C29 Ni1 C32 C28 -36.38(14) . . . . ?
C31 Ni1 C32 C28 -117.7(2) . . . . ?
Cl1 Ni1 C32 C28 119.11(13) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.975
_diffrn_reflns_theta_full              70.00
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    0.379
_refine_diff_density_min   -0.233
_refine_diff_density_rms    0.056

#===END


