#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008576.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008576
loop_
_publ_author_name
'Channa, Asif'
'Steed, Jonathan W.'
_publ_section_title
;
 Anion and cation binding by a pendant arm cyclam and its macrobicyclic
 derivatives.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2455
_journal_page_last               2461
_journal_paper_doi               10.1039/b504561d
_journal_year                    2005
_chemical_formula_sum            'C23 H50 Cl5 N4 Ni O12.5'
_chemical_formula_weight         818.63
_chemical_name_common
'nickel(ii)3-hydroxypropylcyclam diperchlorate'
_chemical_name_systematic
;
nickel(II)3-hydroxypropylcyclam diperchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.519(5)
_cell_angle_beta                 104.520(5)
_cell_angle_gamma                100.024(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7140(11)
_cell_length_b                   10.3555(7)
_cell_length_c                   18.0585(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1674.3(3)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'XSeed interface to POVRay'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '2o phi + omega scans 3.5 s/o'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9847
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.4889
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.921
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+9.1500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2180
_reflns_number_gt                4328
_reflns_number_total             5882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504561d.txt
_cod_data_source_block           AC20
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23 H50 Cl5 N4 Ni O12.50'
_cod_database_code               7008576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.72604(8) 0.09271(7) 0.25934(4) 0.0226(3) Uani 1 1 d . . .
Cl1 Cl 0.22302(19) -0.07384(19) 0.11400(10) 0.0425(5) Uani 1 1 d U . .
O1 O 0.9685(6) -0.3769(5) 0.2856(3) 0.0470(13) Uani 1 1 d U A .
H1 H 1.0467 -0.3851 0.3151 0.056 Uiso 1 1 calc R . .
N1 N 0.7114(5) -0.1121(5) 0.2041(3) 0.0237(11) Uani 1 1 d . A .
C1 C 0.6907(14) -0.1065(12) 0.1223(6) 0.036(3) Uiso 0.660(6) 1 d P A 1
H1A H 0.5929 -0.0905 0.1003 0.044 Uiso 0.660(6) 1 calc PR A 1
H1B H 0.6958 -0.1943 0.0904 0.044 Uiso 0.660(6) 1 calc PR A 1
Cl2 Cl 1.32938(18) -0.40553(17) 0.40840(10) 0.0381(4) Uani 1 1 d U . .
O2 O 0.9348(5) 0.1522(4) 0.3312(2) 0.0295(10) Uani 1 1 d U A .
N2 N 0.7932(6) 0.1530(6) 0.1644(3) 0.0372(13) Uani 1 1 d . A .
C2 C 0.8106(13) 0.0092(11) 0.1175(7) 0.043(3) Uiso 0.660(6) 1 d P A 1
H2A H 0.8005 0.0085 0.0615 0.052 Uiso 0.660(6) 1 calc PR A 1
H2B H 0.9088 -0.0044 0.1415 0.052 Uiso 0.660(6) 1 calc PR A 1
Cl3 Cl 0.2786(3) -0.4985(3) 0.16912(16) 0.0714(7) Uani 1 1 d U . .
O3 O 0.7657(7) 0.7143(6) 0.4693(3) 0.0211(14) Uiso 0.660(6) 1 d P A 1
H3 H 0.6840 0.6874 0.4759 0.025 Uiso 0.660(6) 1 calc PR A 1
N3 N 0.6337(6) 0.2636(5) 0.2776(3) 0.0300(12) Uani 1 1 d . A .
C3 C 0.6871(13) 0.1928(12) 0.1106(7) 0.047(3) Uiso 0.660(6) 1 d P A 1
H3A H 0.5966 0.1193 0.0891 0.056 Uiso 0.660(6) 1 calc PR A 1
H3B H 0.7236 0.2085 0.0658 0.056 Uiso 0.660(6) 1 calc PR A 1
Cl4 Cl 0.3580(4) -0.4953(4) 0.0260(2) 0.1237(15) Uani 1 1 d U . .
O4 O 0.9183(5) -0.0437(5) 0.5625(3) 0.0330(10) Uani 1 1 d U A .
H4 H 0.8738 -0.1124 0.5249 0.040 Uiso 1 1 calc R . .
N4 N 0.6361(9) 0.0466(9) 0.3549(5) 0.024(2) Uiso 0.660(6) 1 d P A 1
C4 C 0.6525(14) 0.3215(12) 0.1506(7) 0.049(3) Uiso 0.660(6) 1 d P A 1
H4A H 0.6030 0.3616 0.1091 0.059 Uiso 0.660(6) 1 calc PR A 1
H4B H 0.7460 0.3871 0.1819 0.059 Uiso 0.660(6) 1 calc PR A 1
Cl5 Cl 0.0710(6) -0.6236(6) 0.0194(2) 0.193(3) Uani 1 1 d U . .
O5 O 0.3661(7) -0.0066(7) 0.1206(4) 0.084(2) Uani 1 1 d U A .
C5 C 0.5572(16) 0.3044(13) 0.2050(7) 0.045(3) Uiso 0.660(6) 1 d P A 1
H5A H 0.5297 0.3908 0.2218 0.054 Uiso 0.660(6) 1 calc PR A 1
H5B H 0.4660 0.2344 0.1752 0.054 Uiso 0.660(6) 1 calc PR A 1
O6 O 0.1080(11) -0.0640(15) 0.0554(6) 0.074(3) Uani 0.660(6) 1 d PU A 1
C6 C 0.5059(13) 0.2189(12) 0.3112(8) 0.034(3) Uiso 0.660(6) 1 d P A 1
H6A H 0.4662 0.2975 0.3287 0.041 Uiso 0.660(6) 1 calc PR A 1
H6B H 0.4262 0.1491 0.2698 0.041 Uiso 0.660(6) 1 calc PR A 1
O7 O 0.2341(12) -0.2160(10) 0.0985(9) 0.087(4) Uani 0.660(6) 1 d PU A 1
C7 C 0.5628(14) 0.1627(11) 0.3793(7) 0.039(3) Uiso 0.660(6) 1 d P A 1
H7A H 0.4813 0.1281 0.3991 0.047 Uiso 0.660(6) 1 calc PR A 1
H7B H 0.6350 0.2357 0.4226 0.047 Uiso 0.660(6) 1 calc PR A 1
O8 O 0.1992(19) -0.059(2) 0.1885(8) 0.050(4) Uani 0.660(6) 1 d PU A 1
C8 C 0.5178(11) -0.0798(10) 0.3248(6) 0.035(2) Uiso 0.660(6) 1 d P A 1
H8A H 0.4377 -0.0670 0.2827 0.042 Uiso 0.660(6) 1 calc PR A 1
H8B H 0.4779 -0.0959 0.3684 0.042 Uiso 0.660(6) 1 calc PR A 1
O9 O 1.2883(11) -0.4060(17) 0.3315(5) 0.178(6) Uani 1 1 d U . .
C9 C 0.5672(12) -0.2041(10) 0.2919(6) 0.034(2) Uiso 0.660(6) 1 d P A 1
H9A H 0.6617 -0.2047 0.3286 0.041 Uiso 0.660(6) 1 calc PR A 1
H9B H 0.4946 -0.2863 0.2891 0.041 Uiso 0.660(6) 1 calc PR A 1
O10 O 1.2127(6) -0.3851(5) 0.4404(4) 0.0576(15) Uani 1 1 d U . .
C10 C 0.5852(13) -0.2097(12) 0.2109(8) 0.030(3) Uiso 0.660(6) 1 d P A 1
H10A H 0.5929 -0.3026 0.1883 0.036 Uiso 0.660(6) 1 calc PR A 1
H10B H 0.4943 -0.1960 0.1771 0.036 Uiso 0.660(6) 1 calc PR A 1
O11 O 1.4610(6) -0.3084(5) 0.4515(4) 0.0559(15) Uani 1 1 d U . .
C11 C 0.8533(8) -0.1527(7) 0.2303(5) 0.0458(19) Uani 1 1 d U . .
H11A H 0.8683 -0.1604 0.2854 0.055 Uiso 1 1 calc R A .
H11B H 0.9336 -0.0788 0.2309 0.055 Uiso 1 1 calc R . .
O12 O 1.3503(8) -0.5363(6) 0.4091(7) 0.139(5) Uani 1 1 d U . .
C12 C 0.8667(9) -0.2852(8) 0.1804(5) 0.0483(19) Uani 1 1 d U A .
H12A H 0.7764 -0.3562 0.1695 0.058 Uiso 1 1 calc R . .
H12B H 0.8770 -0.2717 0.1291 0.058 Uiso 1 1 calc R . .
C13 C 0.9963(9) -0.3318(8) 0.2218(6) 0.055(2) Uani 1 1 d U . .
H13A H 1.0145 -0.4062 0.1845 0.066 Uiso 1 1 calc R A .
H13B H 1.0845 -0.2559 0.2409 0.066 Uiso 1 1 calc R . .
C15 C 1.0665(12) 0.2228(13) 0.2464(6) 0.033(3) Uiso 0.660(6) 1 d P A 1
H15A H 1.0907 0.1332 0.2358 0.039 Uiso 0.660(6) 1 calc PR A 1
H15B H 1.1529 0.2905 0.2472 0.039 Uiso 0.660(6) 1 calc PR A 1
C17 C 0.7457(7) 0.3784(6) 0.3403(4) 0.0340(15) Uani 1 1 d U . .
H17A H 0.7896 0.3415 0.3848 0.041 Uiso 1 1 calc R A .
H17B H 0.8247 0.4099 0.3179 0.041 Uiso 1 1 calc R . .
C18 C 0.6946(8) 0.5003(7) 0.3737(4) 0.0408(17) Uani 1 1 d U A .
H18A H 0.6576 0.5433 0.3309 0.049 Uiso 1 1 calc R . .
H18B H 0.6128 0.4707 0.3946 0.049 Uiso 1 1 calc R . .
C19 C 0.8154(8) 0.6029(6) 0.4389(4) 0.0386(16) Uani 1 1 d U . .
H19A H 0.8530 0.5601 0.4817 0.046 Uiso 1 1 calc R A 1
H19B H 0.8970 0.6336 0.4180 0.046 Uiso 1 1 calc R A 1
C20 C 0.7537(7) 0.0545(7) 0.4295(4) 0.0283(14) Uani 1 1 d U . .
H20A H 0.8182 0.1470 0.4480 0.034 Uiso 1 1 calc R A 1
H20B H 0.8140 -0.0096 0.4166 0.034 Uiso 1 1 calc R A 1
C21 C 0.6982(6) 0.0228(6) 0.4969(3) 0.0238(12) Uani 1 1 d U A .
H21A H 0.6311 0.0811 0.5076 0.029 Uiso 1 1 calc R . .
H21B H 0.6425 -0.0729 0.4813 0.029 Uiso 1 1 calc R . .
C22 C 0.8228(7) 0.0463(6) 0.5709(4) 0.0293(14) Uani 1 1 d U . .
H22A H 0.8804 0.1411 0.5849 0.035 Uiso 1 1 calc R A .
H22B H 0.7825 0.0340 0.6149 0.035 Uiso 1 1 calc R . .
C16A C 1.0783(17) 0.1827(16) 0.3031(9) 0.016(3) Uiso 0.340(6) 1 d P A 2
H16A H 1.1644 0.2305 0.3492 0.019 Uiso 0.340(6) 1 calc PR A 2
H16B H 1.0973 0.0967 0.2771 0.019 Uiso 0.340(6) 1 calc PR A 2
O1S O -0.2203(11) -0.2396(10) -0.0578(6) 0.044(2) Uani 0.50 1 d PU . .
C1S C 0.2222(13) -0.5052(19) 0.0717(6) 0.128(6) Uani 1 1 d U . .
H1S H 0.1911 -0.4183 0.0707 0.154 Uiso 1 1 calc R . .
H2 H 0.9835 0.1121 0.3658 0.154 Uiso 1 1 d R . .
C3A C 0.6974(17) 0.0839(15) 0.0845(9) 0.016(3) Uiso 0.340(6) 1 d P A 2
H3A1 H 0.7278 0.1281 0.0454 0.019 Uiso 0.340(6) 1 calc PR A 2
H3A2 H 0.5950 0.0880 0.0809 0.019 Uiso 0.340(6) 1 calc PR A 2
C2A C 0.7099(17) -0.0619(15) 0.0678(9) 0.017(3) Uiso 0.340(6) 1 d P A 2
H2A1 H 0.8146 -0.0636 0.0835 0.020 Uiso 0.340(6) 1 calc PR A 2
H2A2 H 0.6695 -0.1035 0.0101 0.020 Uiso 0.340(6) 1 calc PR A 2
C9A C 0.6567(17) -0.1387(14) 0.3255(8) 0.013(3) Uiso 0.340(6) 1 d P A 2
H9A1 H 0.5883 -0.1877 0.3486 0.016 Uiso 0.340(6) 1 calc PR A 2
H9A2 H 0.7552 -0.1528 0.3479 0.016 Uiso 0.340(6) 1 calc PR A 2
C4A C 0.7538(18) 0.3057(15) 0.1734(9) 0.018(3) Uiso 0.340(6) 1 d P A 2
H4A1 H 0.8377 0.3752 0.2122 0.021 Uiso 0.340(6) 1 calc PR A 2
H4A2 H 0.7376 0.3290 0.1218 0.021 Uiso 0.340(6) 1 calc PR A 2
C8A C 0.5039(16) 0.0226(14) 0.3405(8) 0.011(3) Uiso 0.340(6) 1 d P A 2
H8A1 H 0.4390 -0.0278 0.2871 0.013 Uiso 0.340(6) 1 calc PR A 2
H8A2 H 0.4693 -0.0197 0.3791 0.013 Uiso 0.340(6) 1 calc PR A 2
C7A C 0.488(2) 0.1653(16) 0.3554(10) 0.021(4) Uiso 0.340(6) 1 d P A 2
H7A1 H 0.5658 0.2205 0.4037 0.026 Uiso 0.340(6) 1 calc PR A 2
H7A2 H 0.3926 0.1672 0.3655 0.026 Uiso 0.340(6) 1 calc PR A 2
C1A C 0.628(2) -0.1489(18) 0.1119(9) 0.017(4) Uiso 0.340(6) 1 d P A 2
H1A1 H 0.6194 -0.2462 0.0887 0.020 Uiso 0.340(6) 1 calc PR A 2
H1A2 H 0.5283 -0.1340 0.1043 0.020 Uiso 0.340(6) 1 calc PR A 2
C5A C 0.618(2) 0.3068(16) 0.2006(9) 0.016(4) Uiso 0.340(6) 1 d P A 2
H5A1 H 0.5323 0.2445 0.1591 0.019 Uiso 0.340(6) 1 calc PR A 2
H5A2 H 0.6006 0.3992 0.2083 0.019 Uiso 0.340(6) 1 calc PR A 2
C10A C 0.609(2) -0.194(2) 0.2379(13) 0.022(5) Uiso 0.340(6) 1 d P A 2
H10C H 0.5069 -0.1871 0.2154 0.026 Uiso 0.340(6) 1 calc PR A 2
H10D H 0.6116 -0.2907 0.2244 0.026 Uiso 0.340(6) 1 calc PR A 2
C6A C 0.496(2) 0.230(2) 0.2874(13) 0.022(5) Uiso 0.340(6) 1 d P A 2
H6A1 H 0.4292 0.1668 0.2376 0.027 Uiso 0.340(6) 1 calc PR A 2
H6A2 H 0.4589 0.3134 0.2957 0.027 Uiso 0.340(6) 1 calc PR A 2
C15A C 1.053(2) 0.270(2) 0.2456(10) 0.021(4) Uiso 0.340(6) 1 d P A 2
H15C H 1.0342 0.3544 0.2738 0.025 Uiso 0.340(6) 1 calc PR A 2
H15D H 1.1457 0.2961 0.2330 0.025 Uiso 0.340(6) 1 calc PR A 2
N4A N 0.6606(15) 0.0057(15) 0.3460(8) 0.013(3) Uiso 0.340(6) 1 d P A 2
O6A O 0.167(2) 0.044(3) 0.0878(13) 0.072(6) Uani 0.340(6) 1 d PU A 2
O7A O 0.145(4) -0.188(2) 0.0518(16) 0.097(8) Uani 0.340(6) 1 d PU A 2
O8A O 0.177(6) -0.041(6) 0.183(3) 0.104(17) Uani 0.340(6) 1 d PU A 2
C16 C 1.0535(12) 0.2510(11) 0.3278(6) 0.037(2) Uiso 0.660(6) 1 d P A 1
H16C H 1.1455 0.2478 0.3657 0.044 Uiso 0.660(6) 1 calc PR A 1
H16D H 1.0362 0.3428 0.3427 0.044 Uiso 0.660(6) 1 calc PR A 1
C14 C 0.9447(8) 0.2211(10) 0.1759(5) 0.064(3) Uani 1 1 d U . .
H14A H 0.9430 0.3170 0.1776 0.077 Uiso 1 1 d R A .
H14B H 0.9712 0.1846 0.1277 0.077 Uiso 1 1 d R . .
O3A O 0.8625(8) 0.7154(10) 0.4133(5) 0.143(11) Uiso 0.340(6) 1 d PR A 2
H3A3 H 0.8960 0.6920 0.3755 0.171 Uiso 0.340(6) 1 calc PR A 2
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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Ni1 N1 102.10(18) . . ?
O2 Ni1 N3 106.25(19) . . ?
N1 Ni1 N3 151.6(2) . . ?
O2 Ni1 N4A 89.6(4) . . ?
N1 Ni1 N4A 82.8(4) . . ?
N3 Ni1 N4A 96.9(5) . . ?
O2 Ni1 N2 91.32(19) . . ?
N1 Ni1 N2 89.4(2) . . ?
N3 Ni1 N2 90.3(2) . . ?
N4A Ni1 N2 172.1(4) . . ?
O2 Ni1 N4 93.1(2) . . ?
N1 Ni1 N4 95.4(3) . . ?
N3 Ni1 N4 82.9(3) . . ?
N4A Ni1 N4 14.0(4) . . ?
N2 Ni1 N4 172.7(3) . . ?
O6 Cl1 O7A 60.2(14) . . ?
O6 Cl1 O8 114.4(9) . . ?
O7A Cl1 O8 120.5(13) . . ?
O6 Cl1 O5 119.7(6) . . ?
O7A Cl1 O5 121.7(11) . . ?
O8 Cl1 O5 111.2(8) . . ?
O6 Cl1 O8A 103(2) . . ?
O7A Cl1 O8A 121(3) . . ?
O8 Cl1 O8A 13(3) . . ?
O5 Cl1 O8A 116(2) . . ?
O6 Cl1 O7 107.9(8) . . ?
O7A Cl1 O7 47.8(12) . . ?
O8 Cl1 O7 99.5(11) . . ?
O5 Cl1 O7 101.1(5) . . ?
O8A Cl1 O7 109(3) . . ?
O6 Cl1 O6A 45.3(9) . . ?
O7A Cl1 O6A 104.5(16) . . ?
O8 Cl1 O6A 101.2(12) . . ?
O5 Cl1 O6A 89.3(10) . . ?
O8A Cl1 O6A 89(2) . . ?
O7 Cl1 O6A 151.7(11) . . ?
C1 N1 C10 110.6(8) . . ?
C1 N1 C11 106.6(7) . . ?
C10 N1 C11 112.2(6) . . ?
C1 N1 C10A 128.2(10) . . ?
C10 N1 C10A 17.7(8) . . ?
C11 N1 C10A 104.3(9) . . ?
C1 N1 C1A 23.8(6) . . ?
C10 N1 C1A 86.8(9) . . ?
C11 N1 C1A 118.5(8) . . ?
C10A N1 C1A 104.4(11) . . ?
C1 N1 Ni1 101.0(5) . . ?
C10 N1 Ni1 113.6(5) . . ?
C11 N1 Ni1 112.2(4) . . ?
C10A N1 Ni1 104.5(8) . . ?
C1A N1 Ni1 111.5(6) . . ?
N1 C1 C2 110.1(9) . . ?
O9 Cl2 O12 105.0(9) . . ?
O9 Cl2 O11 112.4(6) . . ?
O12 Cl2 O11 109.5(4) . . ?
O9 Cl2 O10 108.7(6) . . ?
O12 Cl2 O10 109.1(5) . . ?
O11 Cl2 O10 111.9(3) . . ?
C16 O2 C16A 32.5(6) . . ?
C16 O2 Ni1 128.6(5) . . ?
C16A O2 Ni1 125.5(6) . . ?
C3 N2 C14 115.2(7) . . ?
C3 N2 C3A 47.8(7) . . ?
C14 N2 C3A 119.8(8) . . ?
C3 N2 C2 106.4(7) . . ?
C14 N2 C2 93.2(7) . . ?
C3A N2 C2 59.0(7) . . ?
C3 N2 C4A 52.4(7) . . ?
C14 N2 C4A 87.7(7) . . ?
C3A N2 C4A 99.9(9) . . ?
C2 N2 C4A 155.8(8) . . ?
C3 N2 Ni1 115.4(6) . . ?
C14 N2 Ni1 121.1(4) . . ?
C3A N2 Ni1 116.0(7) . . ?
C2 N2 Ni1 99.8(5) . . ?
C4A N2 Ni1 100.4(6) . . ?
C1 C2 N2 109.1(8) . . ?
C6A N3 C17 117.3(9) . . ?
C6A N3 C5 85.7(11) . . ?
C17 N3 C5 114.1(6) . . ?
C6A N3 C5A 108.6(13) . . ?
C17 N3 C5A 105.4(8) . . ?
C5 N3 C5A 23.3(7) . . ?
C6A N3 C6 16.8(9) . . ?
C17 N3 C6 108.0(6) . . ?
C5 N3 C6 102.4(8) . . ?
C5A N3 C6 125.4(10) . . ?
C6A N3 Ni1 112.2(9) . . ?
C17 N3 Ni1 108.9(4) . . ?
C5 N3 Ni1 117.3(6) . . ?
C5A N3 Ni1 103.3(7) . . ?
C6 N3 Ni1 105.1(5) . . ?
N2 C3 C4 110.9(9) . . ?
C8 N4 C20 115.7(7) . . ?
C8 N4 C7 106.2(8) . . ?
C20 N4 C7 104.1(7) . . ?
C8 N4 Ni1 110.9(6) . . ?
C20 N4 Ni1 112.8(5) . . ?
C7 N4 Ni1 106.3(6) . . ?
C3 C4 C5 115.7(10) . . ?
N3 C5 C4 112.4(11) . . ?
C7 C6 N3 108.4(9) . . ?
C6 C7 N4 111.1(9) . . ?
N4 C8 C9 113.8(9) . . ?
C10 C9 C8 113.0(9) . . ?
N1 C10 C9 118.2(9) . . ?
N1 C11 C12 116.3(6) . . ?
C13 C12 C11 111.5(7) . . ?
O1 C13 C12 109.3(6) . . ?
C16 C15 C14 122.4(10) . . ?
C18 C17 N3 117.7(5) . . ?
C19 C18 C17 111.9(6) . . ?
O3A C19 O3 67.6(6) . . ?
O3A C19 C18 110.7(7) . . ?
O3 C19 C18 111.0(6) . . ?
N4A C20 N4 20.7(5) . . ?
N4A C20 C21 121.7(7) . . ?
N4 C20 C21 115.1(5) . . ?
C22 C21 C20 111.1(5) . . ?
O4 C22 C21 112.9(5) . . ?
C15A C16A O2 108.1(12) . . ?
Cl5 C1S Cl3 115.1(8) . . ?
Cl5 C1S Cl4 113.7(7) . . ?
Cl3 C1S Cl4 115.2(8) . . ?
N2 C3A C2A 107.6(11) . . ?
C3A C2A C1A 113.5(13) . . ?
N4A C9A C10A 110.5(13) . . ?
C5A C4A N2 111.0(11) . . ?
C7A C8A N4A 115.4(13) . . ?
C8A C7A C6A 113.9(14) . . ?
C2A C1A N1 112.1(13) . . ?
C4A C5A N3 111.7(13) . . ?
C9A C10A N1 108.1(14) . . ?
N3 C6A C7A 115.7(17) . . ?
C14 C15A C16A 120.0(16) . . ?
C9A N4A C20 104.0(11) . . ?
C9A N4A C8A 108.7(12) . . ?
C20 N4A C8A 109.8(11) . . ?
C9A N4A Ni1 108.3(10) . . ?
C20 N4A Ni1 118.9(8) . . ?
C8A N4A Ni1 106.7(9) . . ?
O2 C16 C15 109.3(8) . . ?
C15A C14 N2 126.9(10) . . ?
C15A C14 C15 20.6(8) . . ?
N2 C14 C15 121.9(7) . . ?
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 O2 2.026(4) . ?
Ni1 N1 2.120(5) . ?
Ni1 N3 2.124(5) . ?
Ni1 N4A 2.128(13) . ?
Ni1 N2 2.145(6) . ?
Ni1 N4 2.216(8) . ?
Cl1 O6 1.367(9) . ?
Cl1 O7A 1.40(2) . ?
Cl1 O8 1.404(15) . ?
Cl1 O5 1.407(6) . ?
Cl1 O8A 1.42(5) . ?
Cl1 O7 1.470(10) . ?
Cl1 O6A 1.530(19) . ?
O1 C13 1.395(10) . ?
N1 C1 1.454(12) . ?
N1 C10 1.494(12) . ?
N1 C11 1.502(8) . ?
N1 C10A 1.52(2) . ?
N1 C1A 1.592(17) . ?
C1 C2 1.551(17) . ?
Cl2 O9 1.344(9) . ?
Cl2 O12 1.406(7) . ?
Cl2 O11 1.412(5) . ?
Cl2 O10 1.424(5) . ?
O2 C16 1.425(11) . ?
O2 C16A 1.603(16) . ?
N2 C3 1.409(13) . ?
N2 C14 1.461(9) . ?
N2 C3A 1.464(15) . ?
N2 C2 1.618(12) . ?
N2 C4A 1.678(16) . ?
Cl3 C1S 1.690(12) . ?
O3 C19 1.394(8) . ?
N3 C6A 1.39(2) . ?
N3 C17 1.508(8) . ?
N3 C5 1.515(13) . ?
N3 C5A 1.524(17) . ?
N3 C6 1.553(13) . ?
C3 C4 1.518(16) . ?
Cl4 C1S 1.721(11) . ?
O4 C22 1.438(7) . ?
N4 C8 1.486(13) . ?
N4 C20 1.509(10) . ?
N4 C7 1.546(15) . ?
C4 C5 1.524(18) . ?
Cl5 C1S 1.664(13) . ?
C6 C7 1.487(18) . ?
C8 C9 1.513(14) . ?
C9 C10 1.507(15) . ?
C11 C12 1.529(10) . ?
C12 C13 1.503(11) . ?
C15 C16 1.484(15) . ?
C15 C14 1.500(13) . ?
C17 C18 1.506(9) . ?
C18 C19 1.504(10) . ?
C19 O3A 1.383(10) . ?
C20 N4A 1.483(14) . ?
C20 C21 1.519(8) . ?
C21 C22 1.505(8) . ?
C16A C15A 1.51(2) . ?
C3A C2A 1.51(2) . ?
C2A C1A 1.56(2) . ?
C9A N4A 1.46(2) . ?
C9A C10A 1.49(3) . ?
C4A C5A 1.52(2) . ?
C8A C7A 1.49(2) . ?
C8A N4A 1.54(2) . ?
C7A C6A 1.52(3) . ?
C15A C14 1.357(19) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O9 0.84 2.34 3.093(12) 148.7 .
O1 H1 O10 0.84 2.43 3.206(8) 154.8 .
O2 H2 O4 0.90 1.75 2.650(6) 176.4 2_756
O4 H4 O3 0.84 1.85 2.660(7) 161.3 1_545
O3 H3 O11 0.84 2.11 2.857(8) 148.2 1_465
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
O2 Ni1 N1 C1 -114.8(6) . . . . ?
N3 Ni1 N1 C1 65.9(7) . . . . ?
N4A Ni1 N1 C1 157.1(7) . . . . ?
N2 Ni1 N1 C1 -23.6(6) . . . . ?
N4 Ni1 N1 C1 150.8(6) . . . . ?
O2 Ni1 N1 C10 126.8(6) . . . . ?
N3 Ni1 N1 C10 -52.5(8) . . . . ?
N4A Ni1 N1 C10 38.7(7) . . . . ?
N2 Ni1 N1 C10 -142.0(6) . . . . ?
N4 Ni1 N1 C10 32.4(6) . . . . ?
O2 Ni1 N1 C11 -1.7(5) . . . . ?
N3 Ni1 N1 C11 179.1(5) . . . . ?
N4A Ni1 N1 C11 -89.8(6) . . . . ?
N2 Ni1 N1 C11 89.5(5) . . . . ?
N4 Ni1 N1 C11 -96.0(5) . . . . ?
O2 Ni1 N1 C10A 110.7(9) . . . . ?
N3 Ni1 N1 C10A -68.6(10) . . . . ?
N4A Ni1 N1 C10A 22.6(9) . . . . ?
N2 Ni1 N1 C10A -158.1(9) . . . . ?
N4 Ni1 N1 C10A 16.3(9) . . . . ?
O2 Ni1 N1 C1A -137.2(8) . . . . ?
N3 Ni1 N1 C1A 43.6(9) . . . . ?
N4A Ni1 N1 C1A 134.8(9) . . . . ?
N2 Ni1 N1 C1A -45.9(8) . . . . ?
N4 Ni1 N1 C1A 128.5(8) . . . . ?
C10 N1 C1 C2 172.0(8) . . . . ?
C11 N1 C1 C2 -65.8(9) . . . . ?
C10A N1 C1 C2 170.0(11) . . . . ?
C1A N1 C1 C2 170(2) . . . . ?
Ni1 N1 C1 C2 51.5(8) . . . . ?
N1 Ni1 O2 C16 114.7(7) . . . . ?
N3 Ni1 O2 C16 -65.7(7) . . . . ?
N4A Ni1 O2 C16 -162.8(8) . . . . ?
N2 Ni1 O2 C16 25.1(7) . . . . ?
N4 Ni1 O2 C16 -149.2(7) . . . . ?
N1 Ni1 O2 C16A 73.8(8) . . . . ?
N3 Ni1 O2 C16A -106.5(8) . . . . ?
N4A Ni1 O2 C16A 156.4(9) . . . . ?
N2 Ni1 O2 C16A -15.8(8) . . . . ?
N4 Ni1 O2 C16A 170.0(8) . . . . ?
O2 Ni1 N2 C3 -151.4(6) . . . . ?
N1 Ni1 N2 C3 106.5(6) . . . . ?
N3 Ni1 N2 C3 -45.1(6) . . . . ?
N4A Ni1 N2 C3 112(3) . . . . ?
N4 Ni1 N2 C3 -24(2) . . . . ?
O2 Ni1 N2 C14 -4.7(6) . . . . ?
N1 Ni1 N2 C14 -106.8(6) . . . . ?
N3 Ni1 N2 C14 101.5(6) . . . . ?
N4A Ni1 N2 C14 -102(3) . . . . ?
N4 Ni1 N2 C14 123(2) . . . . ?
O2 Ni1 N2 C3A 155.2(7) . . . . ?
N1 Ni1 N2 C3A 53.1(8) . . . . ?
N3 Ni1 N2 C3A -98.5(8) . . . . ?
N4A Ni1 N2 C3A 58(3) . . . . ?
N4 Ni1 N2 C3A -77(2) . . . . ?
O2 Ni1 N2 C2 95.1(5) . . . . ?
N1 Ni1 N2 C2 -7.0(5) . . . . ?
N3 Ni1 N2 C2 -158.6(5) . . . . ?
N4A Ni1 N2 C2 -2(3) . . . . ?
N4 Ni1 N2 C2 -137(2) . . . . ?
O2 Ni1 N2 C4A -98.3(6) . . . . ?
N1 Ni1 N2 C4A 159.6(6) . . . . ?
N3 Ni1 N2 C4A 8.0(6) . . . . ?
N4A Ni1 N2 C4A 165(3) . . . . ?
N4 Ni1 N2 C4A 29(2) . . . . ?
N1 C1 C2 N2 -63.5(10) . . . . ?
C3 N2 C2 C1 -84.5(10) . . . . ?
C14 N2 C2 C1 158.1(8) . . . . ?
C3A N2 C2 C1 -78.7(11) . . . . ?
C4A N2 C2 C1 -110.4(19) . . . . ?
Ni1 N2 C2 C1 35.8(8) . . . . ?
O2 Ni1 N3 C6A -133.6(11) . . . . ?
N1 Ni1 N3 C6A 45.6(12) . . . . ?
N4A Ni1 N3 C6A -42.0(11) . . . . ?
N2 Ni1 N3 C6A 134.9(11) . . . . ?
N4 Ni1 N3 C6A -42.4(11) . . . . ?
O2 Ni1 N3 C17 -2.1(4) . . . . ?
N1 Ni1 N3 C17 177.2(4) . . . . ?
N4A Ni1 N3 C17 89.6(5) . . . . ?
N2 Ni1 N3 C17 -93.5(4) . . . . ?
N4 Ni1 N3 C17 89.1(4) . . . . ?
O2 Ni1 N3 C5 129.5(7) . . . . ?
N1 Ni1 N3 C5 -51.2(9) . . . . ?
N4A Ni1 N3 C5 -138.8(8) . . . . ?
N2 Ni1 N3 C5 38.1(7) . . . . ?
N4 Ni1 N3 C5 -139.3(7) . . . . ?
O2 Ni1 N3 C5A 109.6(8) . . . . ?
N1 Ni1 N3 C5A -71.1(9) . . . . ?
N4A Ni1 N3 C5A -158.7(8) . . . . ?
N2 Ni1 N3 C5A 18.2(8) . . . . ?
N4 Ni1 N3 C5A -159.2(8) . . . . ?
O2 Ni1 N3 C6 -117.5(6) . . . . ?
N1 Ni1 N3 C6 61.7(7) . . . . ?
N4A Ni1 N3 C6 -25.9(7) . . . . ?
N2 Ni1 N3 C6 151.0(6) . . . . ?
N4 Ni1 N3 C6 -26.4(6) . . . . ?
C14 N2 C3 C4 -83.1(11) . . . . ?
C3A N2 C3 C4 168.6(15) . . . . ?
C2 N2 C3 C4 175.2(9) . . . . ?
C4A N2 C3 C4 -17.9(9) . . . . ?
Ni1 N2 C3 C4 65.6(10) . . . . ?
O2 Ni1 N4 C8 -139.7(7) . . . . ?
N1 Ni1 N4 C8 -37.2(7) . . . . ?
N3 Ni1 N4 C8 114.3(7) . . . . ?
N4A Ni1 N4 C8 -63.8(19) . . . . ?
N2 Ni1 N4 C8 93(2) . . . . ?
O2 Ni1 N4 C20 -8.2(6) . . . . ?
N1 Ni1 N4 C20 94.3(6) . . . . ?
N3 Ni1 N4 C20 -114.2(6) . . . . ?
N4A Ni1 N4 C20 67.8(19) . . . . ?
N2 Ni1 N4 C20 -135.5(18) . . . . ?
O2 Ni1 N4 C7 105.3(6) . . . . ?
N1 Ni1 N4 C7 -152.3(6) . . . . ?
N3 Ni1 N4 C7 -0.7(6) . . . . ?
N4A Ni1 N4 C7 -179(2) . . . . ?
N2 Ni1 N4 C7 -22(2) . . . . ?
N2 C3 C4 C5 -75.4(13) . . . . ?
C6A N3 C5 C4 -165.0(12) . . . . ?
C17 N3 C5 C4 77.0(10) . . . . ?
C5A N3 C5 C4 4.7(18) . . . . ?
C6 N3 C5 C4 -166.7(9) . . . . ?
Ni1 N3 C5 C4 -52.2(11) . . . . ?
C3 C4 C5 N3 66.8(13) . . . . ?
C6A N3 C6 C7 169(4) . . . . ?
C17 N3 C6 C7 -64.8(9) . . . . ?
C5 N3 C6 C7 174.5(9) . . . . ?
C5A N3 C6 C7 170.3(10) . . . . ?
Ni1 N3 C6 C7 51.4(9) . . . . ?
N3 C6 C7 N4 -55.4(11) . . . . ?
C8 N4 C7 C6 -88.0(11) . . . . ?
C20 N4 C7 C6 149.4(9) . . . . ?
Ni1 N4 C7 C6 30.1(10) . . . . ?
C20 N4 C8 C9 -69.7(10) . . . . ?
C7 N4 C8 C9 175.4(8) . . . . ?
Ni1 N4 C8 C9 60.4(9) . . . . ?
N4 C8 C9 C10 -76.5(11) . . . . ?
C1 N1 C10 C9 -164.8(9) . . . . ?
C11 N1 C10 C9 76.4(10) . . . . ?
C10A N1 C10 C9 10(3) . . . . ?
C1A N1 C10 C9 -164.1(10) . . . . ?
Ni1 N1 C10 C9 -52.1(10) . . . . ?
C8 C9 C10 N1 71.5(12) . . . . ?
C1 N1 C11 C12 -56.1(9) . . . . ?
C10 N1 C11 C12 65.1(9) . . . . ?
C10A N1 C11 C12 81.8(11) . . . . ?
C1A N1 C11 C12 -33.7(11) . . . . ?
Ni1 N1 C11 C12 -165.7(5) . . . . ?
N1 C11 C12 C13 -166.9(6) . . . . ?
C11 C12 C13 O1 70.9(8) . . . . ?
C6A N3 C17 C18 -39.8(13) . . . . ?
C5 N3 C17 C18 58.1(9) . . . . ?
C5A N3 C17 C18 81.1(10) . . . . ?
C6 N3 C17 C18 -55.0(8) . . . . ?
Ni1 N3 C17 C18 -168.6(5) . . . . ?
N3 C17 C18 C19 176.6(6) . . . . ?
C17 C18 C19 O3A 107.4(8) . . . . ?
C17 C18 C19 O3 -179.6(6) . . . . ?
C8 N4 C20 N4A 63.3(19) . . . . ?
C7 N4 C20 N4A 179(2) . . . . ?
Ni1 N4 C20 N4A -65.8(19) . . . . ?
C8 N4 C20 C21 -50.5(10) . . . . ?
C7 N4 C20 C21 65.6(8) . . . . ?
Ni1 N4 C20 C21 -179.6(5) . . . . ?
N4A C20 C21 C22 163.2(9) . . . . ?
N4 C20 C21 C22 -174.5(6) . . . . ?
C20 C21 C22 O4 -64.5(6) . . . . ?
C16 O2 C16A C15A -61.7(14) . . . . ?
Ni1 O2 C16A C15A 46.3(14) . . . . ?
C3 N2 C3A C2A -170.6(17) . . . . ?
C14 N2 C3A C2A 91.2(12) . . . . ?
C2 N2 C3A C2A 16.8(9) . . . . ?
C4A N2 C3A C2A -175.8(11) . . . . ?
Ni1 N2 C3A C2A -69.0(12) . . . . ?
N2 C3A C2A C1A 74.5(16) . . . . ?
C3 N2 C4A C5A 79.7(13) . . . . ?
C14 N2 C4A C5A -155.7(11) . . . . ?
C3A N2 C4A C5A 84.5(13) . . . . ?
C2 N2 C4A C5A 111.7(19) . . . . ?
Ni1 N2 C4A C5A -34.4(12) . . . . ?
N4A C8A C7A C6A 74.4(19) . . . . ?
C3A C2A C1A N1 -72.9(16) . . . . ?
C1 N1 C1A C2A -6.0(14) . . . . ?
C10 N1 C1A C2A 175.7(12) . . . . ?
C11 N1 C1A C2A -70.8(13) . . . . ?
C10A N1 C1A C2A 173.8(13) . . . . ?
Ni1 N1 C1A C2A 61.6(12) . . . . ?
N2 C4A C5A N3 55.8(14) . . . . ?
C6A N3 C5A C4A -163.4(13) . . . . ?
C17 N3 C5A C4A 70.1(12) . . . . ?
C5 N3 C5A C4A -174(3) . . . . ?
C6 N3 C5A C4A -163.9(10) . . . . ?
Ni1 N3 C5A C4A -44.2(12) . . . . ?
N4A C9A C10A N1 56.5(17) . . . . ?
C1 N1 C10A C9A -164.6(10) . . . . ?
C10 N1 C10A C9A -171(4) . . . . ?
C11 N1 C10A C9A 70.3(13) . . . . ?
C1A N1 C10A C9A -164.7(12) . . . . ?
Ni1 N1 C10A C9A -47.6(13) . . . . ?
C17 N3 C6A C7A -69.1(16) . . . . ?
C5 N3 C6A C7A 175.9(15) . . . . ?
C5A N3 C6A C7A 171.6(13) . . . . ?
C6 N3 C6A C7A -10(3) . . . . ?
Ni1 N3 C6A C7A 58.1(16) . . . . ?
C8A C7A C6A N3 -73(2) . . . . ?
O2 C16A C15A C14 -63.2(19) . . . . ?
C10A C9A N4A C20 -162.0(12) . . . . ?
C10A C9A N4A C8A 81.0(15) . . . . ?
C10A C9A N4A Ni1 -34.5(15) . . . . ?
N4 C20 N4A C9A -151(3) . . . . ?
C21 C20 N4A C9A -74.1(12) . . . . ?
N4 C20 N4A C8A -34.8(16) . . . . ?
C21 C20 N4A C8A 42.1(13) . . . . ?
N4 C20 N4A Ni1 88(2) . . . . ?
C21 C20 N4A Ni1 165.3(6) . . . . ?
C7A C8A N4A C9A -176.6(12) . . . . ?
C7A C8A N4A C20 70.1(15) . . . . ?
C7A C8A N4A Ni1 -60.0(14) . . . . ?
O2 Ni1 N4A C9A -96.5(10) . . . . ?
N1 Ni1 N4A C9A 5.7(9) . . . . ?
N3 Ni1 N4A C9A 157.1(9) . . . . ?
N2 Ni1 N4A C9A 1(4) . . . . ?
N4 Ni1 N4A C9A 159(3) . . . . ?
O2 Ni1 N4A C20 21.8(10) . . . . ?
N1 Ni1 N4A C20 124.1(10) . . . . ?
N3 Ni1 N4A C20 -84.5(10) . . . . ?
N2 Ni1 N4A C20 119(3) . . . . ?
N4 Ni1 N4A C20 -83(2) . . . . ?
O2 Ni1 N4A C8A 146.6(9) . . . . ?
N1 Ni1 N4A C8A -111.2(9) . . . . ?
N3 Ni1 N4A C8A 40.2(9) . . . . ?
N2 Ni1 N4A C8A -116(3) . . . . ?
N4 Ni1 N4A C8A 42.2(17) . . . . ?
C16A O2 C16 C15 46.6(12) . . . . ?
Ni1 O2 C16 C15 -50.8(11) . . . . ?
C14 C15 C16 O2 59.7(14) . . . . ?
C16A C15A C14 N2 48(2) . . . . ?
C16A C15A C14 C15 -35(2) . . . . ?
C3 N2 C14 C15A 137.4(15) . . . . ?
C3A N2 C14 C15A -168.5(15) . . . . ?
C2 N2 C14 C15A -112.8(15) . . . . ?
C4A N2 C14 C15A 91.4(16) . . . . ?
Ni1 N2 C14 C15A -9.3(17) . . . . ?
C3 N2 C14 C15 161.7(10) . . . . ?
C3A N2 C14 C15 -144.2(11) . . . . ?
C2 N2 C14 C15 -88.5(11) . . . . ?
C4A N2 C14 C15 115.7(11) . . . . ?
Ni1 N2 C14 C15 15.0(13) . . . . ?
C16 C15 C14 C15A 66(3) . . . . ?
C16 C15 C14 N2 -44.8(16) . . . . ?
