#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:29:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179181 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312917.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_4312917
loop_
_publ_author_name
'Elisabetta Berti'
'Andrea Caneschi'
'Carole Daiguebonne'
'Paolo Dapporto'
'Mauro Formica'
'Vieri Fusi'
'Luca Giorgi'
'Annalisa Guerri'
'Mauro Micheloni'
'Paola Paoli'
'Roberto Pontellini'
'Patrizia Rossi'
_publ_contact_author             'Fusi Vieri'
_publ_contact_author_address
;
   Institute of Chemical Science
   University of Urbino
   P.zza Rinascimento, 6
   61029 Urbino, ITALY
;
_publ_contact_author_email       vieri@chim.uniurb.it
_publ_section_title
;
 Ni(II), Cu(II), and Zn(II) Dinuclear Metal Complexes with an Aza-Phenolic
 Ligand: Crystal Structures, Magnetic Properties, and Solution Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              348
_journal_page_last               357
_journal_paper_doi               10.1021/ic0204070
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'(Ni 2+)2, (C11 H18 N3 O1 1-)2, (Cl O4 1-)2, (H2 O)'
_chemical_formula_sum            'C22 H38 Cl2 N6 Ni2 O11'
_chemical_formula_weight         750.90
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac 2a'
_symmetry_space_group_name_H-M   'P 21 c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.242(2)
_cell_length_b                   10.593(2)
_cell_length_c                   19.072(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3079.3(10)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        'Siemens P4'
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare,1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2891
_diffrn_reflns_theta_full        64.17
_diffrn_reflns_theta_max         64.17
_diffrn_reflns_theta_min         4.17
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_type   'REFDELF (WALKER and STUART, 1983)'
_exptl_crystal_colour            greenblue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.00003(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.1097
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.1097
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²+2.4757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2690
_reflns_number_total             2891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204070_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P c 21 b'
_cod_database_code               4312917
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z'
'x, -y, z+1/2'
'x+1/2, y, -z+1/2'
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
Cl1 Cl 0.39520(11) 0.49733(14) 0.32865(8) 0.0554(4) Uani 1 1 d . . .
O3 O 0.3313(4) 0.5618(8) 0.2884(3) 0.105(2) Uani 1 1 d . . .
O4 O 0.4717(5) 0.5671(7) 0.3287(5) 0.127(3) Uani 1 1 d . . .
O5 O 0.4117(7) 0.3764(6) 0.3008(5) 0.145(4) Uani 1 1 d . . .
O6 O 0.3616(6) 0.4772(9) 0.3969(3) 0.119(3) Uani 1 1 d . . .
Cl2 Cl 0.00113(11) 1.03698(14) 0.42639(8) 0.0562(4) Uani 1 1 d . . .
O7 O 0.0761(5) 0.9588(7) 0.4222(4) 0.111(2) Uani 1 1 d . . .
O8 O 0.0226(7) 1.1637(6) 0.4180(5) 0.143(3) Uani 1 1 d . . .
O9 O -0.0378(6) 1.0220(8) 0.4929(4) 0.116(2) Uani 1 1 d . . .
O10 O -0.0559(9) 1.0004(12) 0.3759(6) 0.194(6) Uani 1 1 d . . .
Ni1 Ni 0.10828(6) 0.69709(8) 0.38447(4) 0.0407(2) Uani 1 1 d . . .
Ni2 Ni 0.25186(7) 0.89672(9) 0.38855(5) 0.0455(3) Uani 1 1 d . C .
O1 O 0.2018(3) 0.7601(4) 0.44820(18) 0.0484(9) Uani 1 1 d . . .
O2 O 0.1821(3) 0.8004(4) 0.31943(17) 0.0487(9) Uani 1 1 d . . .
N1 N 0.0303(3) 0.6288(4) 0.4655(2) 0.0416(10) Uani 1 1 d . . .
N2 N 0.1497(4) 0.5161(5) 0.3755(3) 0.0629(15) Uani 1 1 d . . .
H2A H 0.1175 0.4747 0.3433 0.104(5) Uiso 1 1 calc R . .
H2B H 0.2064 0.5137 0.3624 0.104(5) Uiso 1 1 calc R . .
N3 N -0.0075(4) 0.7013(6) 0.3285(2) 0.0572(13) Uani 1 1 d . . .
H3A H -0.0259 0.7816 0.3235 0.104(5) Uiso 1 1 calc R . .
H3B H 0.0009 0.6683 0.2856 0.104(5) Uiso 1 1 calc R . .
N4 N 0.2651(5) 1.0484(5) 0.3195(3) 0.0664(17) Uani 1 1 d . C .
N5 N 0.2764(4) 1.0262(5) 0.4654(3) 0.0619(14) Uani 1 1 d . . .
H5A H 0.2292 1.0349 0.4933 0.104(5) Uiso 1 1 calc R . .
H5B H 0.3221 1.0011 0.4919 0.104(5) Uiso 1 1 calc R . .
N6 N 0.3772(5) 0.8513(6) 0.3593(4) 0.0750(17) Uani 1 1 d . . .
H6A H 0.4169 0.8859 0.3884 0.104(5) Uiso 1 1 calc R A 1
H6B H 0.3851 0.7671 0.3581 0.104(5) Uiso 1 1 calc R A 1
C1 C 0.2147(4) 0.7261(5) 0.5168(3) 0.0437(12) Uani 1 1 d . . .
C2 C 0.2989(4) 0.7250(6) 0.5437(3) 0.0530(14) Uani 1 1 d . . .
H2 H 0.3462 0.7507 0.5164 0.104(5) Uiso 1 1 calc R . .
C3 C 0.3118(5) 0.6847(6) 0.6129(3) 0.0639(18) Uani 1 1 d . . .
H3 H 0.3680 0.6866 0.6320 0.104(5) Uiso 1 1 calc R . .
C4 C 0.2434(6) 0.6425(7) 0.6530(3) 0.0675(18) Uani 1 1 d . . .
H4 H 0.2531 0.6123 0.6982 0.104(5) Uiso 1 1 calc R . .
C5 C 0.1602(5) 0.6455(7) 0.6256(3) 0.0571(16) Uani 1 1 d . . .
H5 H 0.1135 0.6192 0.6533 0.104(5) Uiso 1 1 calc R . .
C6 C 0.1435(4) 0.6868(5) 0.5571(3) 0.0452(12) Uani 1 1 d . . .
C7 C 0.0500(4) 0.6994(6) 0.5317(3) 0.0485(13) Uani 1 1 d . . .
H7A H 0.0110 0.6695 0.5683 0.104(5) Uiso 1 1 calc R . .
H7B H 0.0374 0.7881 0.5241 0.104(5) Uiso 1 1 calc R . .
C8 C 0.0492(5) 0.4903(6) 0.4726(3) 0.0532(15) Uani 1 1 d . . .
H8A H 0.0449 0.4664 0.5216 0.104(5) Uiso 1 1 calc R . .
H8B H 0.0055 0.4428 0.4467 0.104(5) Uiso 1 1 calc R . .
C9 C 0.1384(5) 0.4576(6) 0.4457(4) 0.0600(16) Uani 1 1 d . . .
H9A H 0.1830 0.4889 0.4776 0.104(5) Uiso 1 1 calc R . .
H9B H 0.1446 0.3666 0.4423 0.104(5) Uiso 1 1 calc R . .
C10 C -0.0612(4) 0.6526(7) 0.4447(3) 0.0550(15) Uani 1 1 d . . .
H10A H -0.0764 0.7396 0.4550 0.104(5) Uiso 1 1 calc R . .
H10B H -0.1000 0.5984 0.4715 0.104(5) Uiso 1 1 calc R . .
C11 C -0.0737(5) 0.6273(7) 0.3670(4) 0.0632(17) Uani 1 1 d . . .
H11A H -0.0663 0.5380 0.3572 0.104(5) Uiso 1 1 calc R . .
H11B H -0.1322 0.6521 0.3525 0.104(5) Uiso 1 1 calc R . .
C12 C 0.1726(5) 0.8219(7) 0.2504(3) 0.0576(16) Uani 1 1 d . . .
C13 C 0.1569(6) 0.7174(9) 0.2063(3) 0.084(3) Uani 1 1 d . . .
H13 H 0.1549 0.6365 0.2251 0.104(5) Uiso 1 1 calc R . .
C14 C 0.1445(9) 0.7347(14) 0.1359(4) 0.133(6) Uani 1 1 d . . .
H14 H 0.1350 0.6657 0.1068 0.104(5) Uiso 1 1 calc R . .
C15 C 0.1462(10) 0.8546(17) 0.1086(5) 0.140(6) Uani 1 1 d . . .
H15 H 0.1344 0.8660 0.0612 0.104(5) Uiso 1 1 calc R . .
C16 C 0.1647(8) 0.9579(12) 0.1493(5) 0.115(4) Uani 1 1 d . . .
H16 H 0.1677 1.0380 0.1295 0.104(5) Uiso 1 1 calc R . .
C17 C 0.1795(6) 0.9401(8) 0.2232(4) 0.073(2) Uani 1 1 d . . .
C18 C 0.1907(7) 1.0521(8) 0.2678(5) 0.083(3) Uani 1 1 d . . .
H18A H 0.1367 1.0653 0.2936 0.104(5) Uiso 1 1 calc R . .
H18B H 0.1991 1.1248 0.2376 0.104(5) Uiso 1 1 calc R . .
C19 C 0.2616(9) 1.1613(7) 0.3637(5) 0.096(3) Uani 1 1 d . . .
H19A H 0.2928 1.2289 0.3401 0.104(5) Uiso 1 1 calc R . .
H19B H 0.2008 1.1872 0.3682 0.104(5) Uiso 1 1 calc R . .
C20 C 0.2968(8) 1.1469(7) 0.4306(5) 0.096(3) Uani 1 1 d . . .
H20A H 0.2755 1.2152 0.4599 0.104(5) Uiso 1 1 calc R . .
H20B H 0.3601 1.1553 0.4274 0.104(5) Uiso 1 1 calc R . .
C21 C 0.3507(6) 1.0331(8) 0.2832(5) 0.083(3) Uani 1 1 d . . .
H21A H 0.3440 1.0570 0.2344 0.104(5) Uiso 1 1 calc R B 1
H21B H 0.3933 1.0896 0.3043 0.104(5) Uiso 1 1 calc R B 1
C22 C 0.3828(12) 0.9082(17) 0.2868(10) 0.080(5) Uani 0.50 1 d P C 1
C22 C 0.4233(15) 0.947(2) 0.3221(12) 0.093(6) Uani 0.50 1 d P C 2
O11 O 0.5441(6) 0.3271(7) 0.2017(3) 0.108(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Cl1 O5 109.6(6) . . ?
O4 Cl1 O6 112.7(6) . . ?
O5 Cl1 O6 105.9(6) . . ?
O4 Cl1 O3 108.9(5) . . ?
O5 Cl1 O3 110.9(6) . . ?
O6 Cl1 O3 108.8(4) . . ?
O10 Cl2 O8 110.2(7) . . ?
O10 Cl2 O9 109.7(8) . . ?
O8 Cl2 O9 108.2(5) . . ?
O10 Cl2 O7 108.1(6) . . ?
O8 Cl2 O7 111.6(6) . . ?
O9 Cl2 O7 108.9(5) . . ?
O1 Ni1 O2 78.01(16) . . ?
O1 Ni1 N2 98.4(2) . . ?
O2 Ni1 N2 106.8(2) . . ?
O1 Ni1 N3 157.2(2) . . ?
O2 Ni1 N3 98.5(2) . . ?
N2 Ni1 N3 104.1(3) . . ?
O1 Ni1 N1 94.11(17) . . ?
O2 Ni1 N1 166.55(18) . . ?
N2 Ni1 N1 84.9(2) . . ?
N3 Ni1 N1 84.46(19) . . ?
O2 Ni2 O1 78.45(16) . . ?
O2 Ni2 N5 157.5(2) . . ?
O1 Ni2 N5 98.5(2) . . ?
O2 Ni2 N6 101.4(2) . . ?
O1 Ni2 N6 110.0(2) . . ?
N5 Ni2 N6 100.5(3) . . ?
O2 Ni2 N4 91.7(2) . . ?
O1 Ni2 N4 163.0(2) . . ?
N5 Ni2 N4 85.3(2) . . ?
N6 Ni2 N4 85.3(3) . . ?
C1 O1 Ni1 126.7(4) . . ?
C1 O1 Ni2 132.9(4) . . ?
Ni1 O1 Ni2 99.75(16) . . ?
C12 O2 Ni2 128.6(4) . . ?
C12 O2 Ni1 129.7(4) . . ?
Ni2 O2 Ni1 99.86(15) . . ?
C10 N1 C7 109.4(5) . . ?
C10 N1 C8 111.9(5) . . ?
C7 N1 C8 112.0(4) . . ?
C10 N1 Ni1 106.3(3) . . ?
C7 N1 Ni1 109.8(3) . . ?
C8 N1 Ni1 107.3(4) . . ?
C9 N2 Ni1 106.4(4) . . ?
C9 N2 H2A 110.4 . . ?
Ni1 N2 H2A 110.4 . . ?
C9 N2 H2B 110.4 . . ?
Ni1 N2 H2B 110.4 . . ?
H2A N2 H2B 108.6 . . ?
C11 N3 Ni1 108.5(4) . . ?
C11 N3 H3A 110.0 . . ?
Ni1 N3 H3A 110.0 . . ?
C11 N3 H3B 110.0 . . ?
Ni1 N3 H3B 110.0 . . ?
H3A N3 H3B 108.4 . . ?
C19 N4 C21 113.0(7) . . ?
C19 N4 C18 109.2(8) . . ?
C21 N4 C18 111.0(6) . . ?
C19 N4 Ni2 105.2(5) . . ?
C21 N4 Ni2 107.2(5) . . ?
C18 N4 Ni2 111.1(4) . . ?
C20 N5 Ni2 107.4(4) . . ?
C20 N5 H5A 110.2 . . ?
Ni2 N5 H5A 110.2 . . ?
C20 N5 H5B 110.2 . . ?
Ni2 N5 H5B 110.2 . . ?
H5A N5 H5B 108.5 . . ?
C22 N6 C22 39.8(10) . . ?
C22 N6 Ni2 115.3(10) . . ?
C22 N6 Ni2 102.0(7) . . ?
C22 N6 H6A 71.6 . . ?
C22 N6 H6A 111.4 . . ?
Ni2 N6 H6A 111.4 . . ?
C22 N6 H6B 129.0 . . ?
C22 N6 H6B 111.4 . . ?
Ni2 N6 H6B 111.4 . . ?
H6A N6 H6B 109.2 . . ?
O1 C1 C2 119.3(5) . . ?
O1 C1 C6 119.5(5) . . ?
C2 C1 C6 121.0(5) . . ?
C1 C2 C3 118.8(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 122.1(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 117.8(6) . . ?
C1 C6 C7 122.1(5) . . ?
C5 C6 C7 119.8(6) . . ?
N1 C7 C6 114.5(5) . . ?
N1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 N1 111.7(5) . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
N1 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 C8 108.5(6) . . ?
N2 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N2 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N1 C10 C11 110.6(5) . . ?
N1 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 C10 107.8(5) . . ?
N3 C11 H11A 110.1 . . ?
C10 C11 H11A 110.1 . . ?
N3 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.5 . . ?
O2 C12 C17 121.5(6) . . ?
O2 C12 C13 118.0(6) . . ?
C17 C12 C13 120.5(6) . . ?
C14 C13 C12 120.2(9) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.6(10) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 121.8(8) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 118.8(10) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C12 C17 C16 118.9(8) . . ?
C12 C17 C18 122.0(6) . . ?
C16 C17 C18 118.7(8) . . ?
C17 C18 N4 116.5(7) . . ?
C17 C18 H18A 108.2 . . ?
N4 C18 H18A 108.2 . . ?
C17 C18 H18B 108.2 . . ?
N4 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
C20 C19 N4 115.0(8) . . ?
C20 C19 H19A 108.5 . . ?
N4 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
N4 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 N5 115.2(7) . . ?
C19 C20 H20A 108.5 . . ?
N5 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
N5 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 N4 112.6(8) . . ?
C22 C21 C22 38.1(10) . . ?
N4 C21 C22 116.7(9) . . ?
C22 C21 H21A 109.1 . . ?
N4 C21 H21A 109.1 . . ?
C22 C21 H21A 131.3 . . ?
C22 C21 H21B 109.1 . . ?
N4 C21 H21B 109.1 . . ?
C22 C21 H21B 72.4 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 N6 113.5(10) . . ?
N6 C22 C21 107.0(14) . . ?
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
Cl1 O4 1.381(7) . ?
Cl1 O5 1.409(7) . ?
Cl1 O6 1.414(7) . ?
Cl1 O3 1.415(6) . ?
Cl2 O10 1.354(9) . ?
Cl2 O8 1.391(7) . ?
Cl2 O9 1.409(7) . ?
Cl2 O7 1.414(6) . ?
Ni1 O1 1.988(4) . ?
Ni1 O2 2.001(4) . ?
Ni1 N2 2.026(6) . ?
Ni1 N3 2.062(5) . ?
Ni1 N1 2.080(4) . ?
Ni2 O2 1.977(4) . ?
Ni2 O1 1.993(4) . ?
Ni2 N5 2.042(5) . ?
Ni2 N6 2.047(7) . ?
Ni2 N4 2.087(5) . ?
O1 C1 1.371(6) . ?
O2 C12 1.344(7) . ?
N1 C10 1.473(7) . ?
N1 C7 1.497(7) . ?
N1 C8 1.501(7) . ?
N2 C9 1.487(9) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C11 1.473(9) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C19 1.464(9) . ?
N4 C21 1.485(11) . ?
N4 C18 1.503(12) . ?
N5 C20 1.474(10) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C22 1.43(2) . ?
N6 C22 1.51(2) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C1 C2 1.383(9) . ?
C1 C6 1.393(8) . ?
C2 C3 1.402(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.511(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.495(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.519(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.360(10) . ?
C12 C13 1.411(9) . ?
C13 C14 1.367(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.439(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.471(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.392(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.41(2) . ?
C21 C22 1.61(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
