#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:31:55 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345944.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_4345944
loop_
_publ_author_name
'Reger, Daniel L.'
'Pascui, Andrea E.'
'Foley, Elizabeth A.'
'Smith, Mark D.'
'Jezierska, Julia'
'Wojciechowska, Agnieszka'
'Stoian, Sebastian A.'
'Ozarowski, Andrew'
_publ_section_title
;
 Dinuclear Metallacycles with Single M-X-M Bridges (X = Cl(-), Br(-); M =
 Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)): Strong Antiferromagnetic
 Superexchange Interactions.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02933
_journal_year                    2017
_chemical_formula_moiety         'C56 H68 Cl N16 Ni2, 3(Cl O4)'
_chemical_formula_sum            'C56 H68 Cl4 N16 Ni2 O12'
_chemical_formula_weight         1416.48
_chemical_name_systematic
; 
 ? 
;
_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                116.563(2)
_cell_angle_beta                 100.456(2)
_cell_angle_gamma                105.718(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5982(12)
_cell_length_b                   12.7154(13)
_cell_length_c                   13.4415(14)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.010
_cell_measurement_theta_min      2.572
_cell_volume                     1597.9(3)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23340
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5674
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0848P)²+1.1909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                4862
_reflns_number_total             5674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02933_si_001.cif
_cod_data_source_block           6_pa89arts_296K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1597.8(3)
_cod_database_code               4345944
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 0.64618(4) 0.70512(4) 0.55883(3) 0.04046(16) Uani 1 1 d . . .
Cl1 Cl 0.5142(12) 0.4923(14) 0.4949(13) 0.0552(16) Uani 0.50 1 d P . .
C1 C 0.6330(3) 0.6054(3) 0.2853(3) 0.0461(7) Uani 1 1 d . . .
H1 H 0.6346 0.5994 0.2104 0.055 Uiso 1 1 calc R . .
C2 C 0.3172(3) 0.1685(3) 0.1623(3) 0.0454(7) Uani 1 1 d . . .
H2 H 0.2886 0.1188 0.0754 0.054 Uiso 1 1 calc R . .
C3 C 0.6053(3) 0.4707(3) 0.2634(3) 0.0429(7) Uani 1 1 d . . .
C4 C 0.7030(3) 0.4281(3) 0.2698(3) 0.0487(8) Uani 1 1 d . . .
H4 H 0.7866 0.4833 0.2911 0.058 Uiso 1 1 calc R . .
C5 C 0.6772(3) 0.3049(3) 0.2448(3) 0.0520(8) Uani 1 1 d . . .
H5 H 0.7435 0.2776 0.2494 0.062 Uiso 1 1 calc R . .
C6 C 0.5530(3) 0.2211(3) 0.2127(3) 0.0494(8) Uani 1 1 d . . .
H6 H 0.5361 0.1380 0.1960 0.059 Uiso 1 1 calc R . .
C7 C 0.4544(3) 0.2625(3) 0.2059(3) 0.0431(7) Uani 1 1 d . . .
C8 C 0.4806(3) 0.3867(3) 0.2302(3) 0.0433(7) Uani 1 1 d . . .
H8 H 0.4142 0.4138 0.2241 0.052 Uiso 1 1 calc R . .
C11 C 0.8637(4) 0.7497(3) 0.3529(3) 0.0574(9) Uani 1 1 d . . .
C12 C 0.9590(4) 0.8308(4) 0.4616(4) 0.0659(10) Uani 1 1 d . . .
H12 H 1.0430 0.8791 0.4761 0.079 Uiso 1 1 calc R . .
C13 C 0.9076(3) 0.8279(3) 0.5465(3) 0.0573(9) Uani 1 1 d . . .
C14 C 0.8645(5) 0.7146(5) 0.2316(4) 0.0787(12) Uani 1 1 d . . .
H14A H 0.8400 0.6237 0.1838 0.118 Uiso 1 1 calc R . .
H14B H 0.9489 0.7588 0.2367 0.118 Uiso 1 1 calc R . .
H14C H 0.8051 0.7386 0.1961 0.118 Uiso 1 1 calc R . .
C15 C 0.9739(4) 0.9068(4) 0.6778(4) 0.0764(12) Uani 1 1 d . . .
H15A H 0.9126 0.9221 0.7158 0.115 Uiso 1 1 calc R . .
H15B H 1.0374 0.9872 0.6994 0.115 Uiso 1 1 calc R . .
H15C H 1.0144 0.8618 0.7029 0.115 Uiso 1 1 calc R . .
C21 C 0.4298(4) 0.6349(3) 0.2320(3) 0.0561(9) Uani 1 1 d . . .
C22 C 0.3524(4) 0.6719(4) 0.2924(3) 0.0588(9) Uani 1 1 d . . .
H22 H 0.2744 0.6728 0.2616 0.071 Uiso 1 1 calc R . .
C23 C 0.4115(3) 0.7081(3) 0.4090(3) 0.0515(8) Uani 1 1 d . . .
C24 C 0.4127(5) 0.5825(5) 0.1037(3) 0.0831(14) Uani 1 1 d . . .
H24A H 0.4189 0.5008 0.0704 0.125 Uiso 1 1 calc R . .
H24B H 0.4782 0.6408 0.0964 0.125 Uiso 1 1 calc R . .
H24C H 0.3302 0.5724 0.0619 0.125 Uiso 1 1 calc R . .
C25 C 0.3679(4) 0.7605(5) 0.5113(4) 0.0706(11) Uani 1 1 d . . .
H25A H 0.3809 0.7213 0.5566 0.106 Uiso 1 1 calc R . .
H25B H 0.2786 0.7426 0.4826 0.106 Uiso 1 1 calc R . .
H25C H 0.4159 0.8516 0.5609 0.106 Uiso 1 1 calc R . .
C31 C 0.2649(3) -0.0524(3) 0.1310(3) 0.0558(9) Uani 1 1 d . . .
C32 C 0.2585(4) -0.0984(3) 0.2043(4) 0.0625(10) Uani 1 1 d . . .
H32 H 0.2333 -0.1841 0.1821 0.075 Uiso 1 1 calc R . .
C33 C 0.2964(3) 0.0056(3) 0.3185(3) 0.0550(8) Uani 1 1 d . . .
C34 C 0.2424(5) -0.1202(4) 0.0011(4) 0.0852(14) Uani 1 1 d . . .
H34A H 0.2046 -0.2112 -0.0325 0.128 Uiso 1 1 calc R . .
H34B H 0.3224 -0.0972 -0.0109 0.128 Uiso 1 1 calc R . .
H34C H 0.1858 -0.0956 -0.0369 0.128 Uiso 1 1 calc R . .
C35 C 0.3048(5) 0.0022(4) 0.4287(4) 0.0745(12) Uani 1 1 d . . .
H35A H 0.3928 0.0310 0.4742 0.112 Uiso 1 1 calc R . .
H35B H 0.2584 -0.0839 0.4081 0.112 Uiso 1 1 calc R . .
H35C H 0.2686 0.0575 0.4750 0.112 Uiso 1 1 calc R . .
C41 C 0.1456(3) 0.2463(4) 0.1214(3) 0.0600(9) Uani 1 1 d . . .
C42 C 0.1015(4) 0.3284(4) 0.1933(3) 0.0644(10) Uani 1 1 d . . .
H42 H 0.0421 0.3571 0.1699 0.077 Uiso 1 1 calc R . .
C43 C 0.1623(3) 0.3613(3) 0.3088(3) 0.0543(8) Uani 1 1 d . . .
C44 C 0.1121(5) 0.1775(6) -0.0105(4) 0.0941(16) Uani 1 1 d . . .
H44A H 0.1851 0.2090 -0.0289 0.141 Uiso 1 1 calc R . .
H44B H 0.0427 0.1920 -0.0452 0.141 Uiso 1 1 calc R . .
H44C H 0.0870 0.0872 -0.0419 0.141 Uiso 1 1 calc R . .
C45 C 0.1420(5) 0.4438(5) 0.4188(4) 0.0797(13) Uani 1 1 d . . .
H45A H 0.0777 0.3912 0.4322 0.119 Uiso 1 1 calc R . .
H45B H 0.1144 0.5048 0.4099 0.119 Uiso 1 1 calc R . .
H45C H 0.2206 0.4884 0.4851 0.119 Uiso 1 1 calc R . .
N11 N 0.7846(3) 0.7457(3) 0.4929(2) 0.0483(6) Uani 1 1 d . . .
N12 N 0.7585(3) 0.7004(3) 0.3742(2) 0.0472(6) Uani 1 1 d . . .
N21 N 0.5212(3) 0.6923(2) 0.4204(2) 0.0440(6) Uani 1 1 d . . .
N22 N 0.5332(3) 0.6499(2) 0.3116(2) 0.0450(6) Uani 1 1 d . . .
N31 N 0.3246(3) 0.1139(2) 0.3168(2) 0.0483(6) Uani 1 1 d . . .
N32 N 0.3039(3) 0.0766(2) 0.2005(2) 0.0479(6) Uani 1 1 d . . .
N41 N 0.2416(2) 0.3028(2) 0.3087(2) 0.0449(6) Uani 1 1 d . . .
N42 N 0.2297(2) 0.2309(3) 0.1927(2) 0.0461(6) Uani 1 1 d . . .
Cl1A Cl 0.0072(19) 0.5098(18) 0.0225(17) 0.085(3) Uani 0.25 1 d PD A -1
O11A O -0.1095(14) 0.496(2) -0.0349(15) 0.116(3) Uiso 0.25 1 d PD A -1
O12A O 0.1109(15) 0.5841(16) 0.0145(17) 0.116(3) Uiso 0.25 1 d PD A -1
O13A O 0.021(2) 0.3922(14) -0.0140(17) 0.116(3) Uiso 0.25 1 d PD A -1
O14A O 0.0276(17) 0.5567(16) 0.1428(11) 0.116(3) Uiso 0.25 1 d PD A -1
Cl1B Cl -0.0092(19) 0.4799(18) 0.0006(16) 0.085(3) Uani 0.25 1 d PD B -2
O11B O 0.0441(15) 0.6113(12) 0.0599(14) 0.092(2) Uiso 0.25 1 d PD B -2
O12B O -0.0894(13) 0.4425(14) 0.0569(14) 0.092(2) Uiso 0.25 1 d PD B -2
O13B O -0.0709(13) 0.4114(15) -0.1180(10) 0.092(2) Uiso 0.25 1 d PD B -2
O14B O 0.0855(14) 0.4326(17) 0.0132(14) 0.092(2) Uiso 0.25 1 d PD B -2
Cl2A Cl 0.6570(17) 0.9446(16) 0.2126(15) 0.0829(15) Uani 0.306(4) 1 d PD C 3
O21A O 0.5375(13) 0.9348(18) 0.2134(16) 0.100(2) Uiso 0.306(4) 1 d PD C 3
O22A O 0.7093(15) 0.9007(16) 0.2786(14) 0.100(2) Uiso 0.306(4) 1 d PD C 3
O23A O 0.7347(13) 1.0776(11) 0.2743(11) 0.100(2) Uiso 0.306(4) 1 d PD C 3
O24A O 0.6774(13) 0.8838(13) 0.1084(10) 0.100(2) Uiso 0.306(4) 1 d PD C 3
Cl2B Cl 0.6460(19) 0.9376(19) 0.1962(17) 0.0829(15) Uani 0.231(8) 1 d PD D 4
O21B O 0.7285(17) 1.0551(16) 0.2266(19) 0.112(5) Uiso 0.231(8) 1 d PD D 4
O22B O 0.5544(18) 0.937(2) 0.2465(17) 0.112(5) Uiso 0.231(8) 1 d PD D 4
O23B O 0.5831(17) 0.8800(16) 0.0741(12) 0.112(5) Uiso 0.231(8) 1 d PD D 4
O24B O 0.7000(16) 0.8553(17) 0.2034(19) 0.112(5) Uiso 0.231(8) 1 d PD D 4
Cl2C Cl 0.6404(12) 0.9137(12) 0.1829(12) 0.0829(15) Uani 0.463(8) 1 d PD E 5
O21C O 0.7095(8) 0.9961(9) 0.1535(9) 0.105(3) Uiso 0.463(8) 1 d PD E 5
O22C O 0.5185(9) 0.9077(11) 0.1609(10) 0.123(4) Uiso 0.463(8) 1 d PD E 5
O23C O 0.6298(10) 0.7936(10) 0.0903(9) 0.130(4) Uiso 0.463(8) 1 d PD E 5
O24C O 0.6973(15) 0.9293(15) 0.2889(11) 0.163(6) Uiso 0.463(8) 1 d PD E 5
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
N11 Ni1 N31 99.86(11) . 2_666
N11 Ni1 N21 87.46(11) . .
N31 Ni1 N21 96.43(11) 2_666 .
N11 Ni1 N41 96.02(11) . 2_666
N31 Ni1 N41 88.34(11) 2_666 2_666
N21 Ni1 N41 173.55(10) . 2_666
N11 Ni1 Cl1 122.4(3) . .
N31 Ni1 Cl1 137.6(3) 2_666 .
N21 Ni1 Cl1 89.2(4) . .
N41 Ni1 Cl1 84.4(4) 2_666 .
N11 Ni1 Cl1 131.8(3) . 2_666
N31 Ni1 Cl1 128.3(2) 2_666 2_666
N21 Ni1 Cl1 85.0(4) . 2_666
N41 Ni1 Cl1 88.6(4) 2_666 2_666
Cl1 Ni1 Cl1 10.6(4) . 2_666
N11 Ni1 Ni1 127.13(8) . 2_666
N31 Ni1 Ni1 133.00(8) 2_666 2_666
N21 Ni1 Ni1 87.08(7) . 2_666
N41 Ni1 Ni1 86.49(7) 2_666 2_666
Cl1 Ni1 Ni1 5.3(2) . 2_666
Cl1 Ni1 Ni1 5.30(19) 2_666 2_666
Cl1 Cl1 Ni1 86(4) 2_666 .
Cl1 Cl1 Ni1 84(4) 2_666 2_666
Ni1 Cl1 Ni1 169.4(4) . 2_666
N22 C1 N12 111.0(3) . .
N22 C1 C3 113.5(3) . .
N12 C1 C3 113.3(3) . .
N22 C1 H1 106.1 . .
N12 C1 H1 106.1 . .
C3 C1 H1 106.1 . .
N42 C2 N32 109.6(3) . .
N42 C2 C7 113.3(3) . .
N32 C2 C7 113.6(3) . .
N42 C2 H2 106.6 . .
N32 C2 H2 106.6 . .
C7 C2 H2 106.6 . .
C4 C3 C8 119.0(3) . .
C4 C3 C1 120.5(3) . .
C8 C3 C1 120.3(3) . .
C5 C4 C3 120.5(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.7(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C7 C6 C5 119.4(3) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C8 119.8(3) . .
C6 C7 C2 119.6(3) . .
C8 C7 C2 120.3(3) . .
C3 C8 C7 120.5(3) . .
C3 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
N12 C11 C12 105.8(3) . .
N12 C11 C14 123.2(4) . .
C12 C11 C14 131.0(4) . .
C11 C12 C13 107.7(3) . .
C11 C12 H12 126.2 . .
C13 C12 H12 126.2 . .
N11 C13 C12 109.5(3) . .
N11 C13 C15 123.7(3) . .
C12 C13 C15 126.7(3) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 N22 106.4(3) . .
C22 C21 C24 130.7(3) . .
N22 C21 C24 122.9(3) . .
C21 C22 C23 107.2(3) . .
C21 C22 H22 126.4 . .
C23 C22 H22 126.4 . .
N21 C23 C22 109.8(3) . .
N21 C23 C25 122.0(3) . .
C22 C23 C25 128.2(3) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C32 C31 N32 106.3(3) . .
C32 C31 C34 130.4(4) . .
N32 C31 C34 123.3(4) . .
C31 C32 C33 107.5(3) . .
C31 C32 H32 126.3 . .
C33 C32 H32 126.3 . .
N31 C33 C32 109.7(3) . .
N31 C33 C35 123.3(3) . .
C32 C33 C35 126.9(3) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N42 C41 C42 106.5(3) . .
N42 C41 C44 122.6(4) . .
C42 C41 C44 130.8(4) . .
C41 C42 C43 106.9(3) . .
C41 C42 H42 126.6 . .
C43 C42 H42 126.6 . .
N41 C43 C42 109.9(3) . .
N41 C43 C45 122.4(3) . .
C42 C43 C45 127.6(3) . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C13 N11 N12 105.5(3) . .
C13 N11 Ni1 131.7(2) . .
N12 N11 Ni1 122.2(2) . .
C11 N12 N11 111.4(3) . .
C11 N12 C1 126.5(3) . .
N11 N12 C1 122.0(2) . .
C23 N21 N22 105.8(2) . .
C23 N21 Ni1 131.3(2) . .
N22 N21 Ni1 122.63(19) . .
C21 N22 N21 110.8(3) . .
C21 N22 C1 126.7(3) . .
N21 N22 C1 121.5(2) . .
C33 N31 N32 105.4(3) . .
C33 N31 Ni1 131.6(2) . 2_666
N32 N31 Ni1 121.7(2) . 2_666
C31 N32 N31 111.1(3) . .
C31 N32 C2 127.4(3) . .
N31 N32 C2 121.4(2) . .
C43 N41 N42 105.8(3) . .
C43 N41 Ni1 132.4(2) . 2_666
N42 N41 Ni1 121.5(2) . 2_666
C41 N42 N41 110.9(3) . .
C41 N42 C2 128.0(3) . .
N41 N42 C2 120.2(2) . .
O11A Cl1A O12A 117.5(16) . .
O11A Cl1A O14A 111.1(15) . .
O12A Cl1A O14A 107.7(14) . .
O11A Cl1A O13A 113.6(15) . .
O12A Cl1A O13A 104.1(15) . .
O14A Cl1A O13A 101.4(14) . .
O13B Cl1B O11B 119.6(16) . .
O13B Cl1B O14B 102.5(13) . .
O11B Cl1B O14B 110.6(15) . .
O13B Cl1B O12B 110.0(15) . .
O11B Cl1B O12B 108.4(14) . .
O14B Cl1B O12B 104.6(14) . .
O21A Cl2A O24A 121.0(15) . .
O21A Cl2A O22A 111.2(14) . .
O24A Cl2A O22A 103.2(13) . .
O21A Cl2A O23A 106.3(13) . .
O24A Cl2A O23A 109.2(13) . .
O22A Cl2A O23A 105.0(13) . .
O22B Cl2B O21B 115.9(16) . .
O22B Cl2B O24B 109.7(15) . .
O21B Cl2B O24B 116.6(16) . .
O22B Cl2B O23B 106.8(15) . .
O21B Cl2B O23B 102.4(15) . .
O24B Cl2B O23B 103.9(14) . .
O24C Cl2C O22C 115.8(11) . .
O24C Cl2C O21C 116.8(12) . .
O22C Cl2C O21C 108.8(10) . .
O24C Cl2C O23C 108.5(11) . .
O22C Cl2C O23C 104.8(10) . .
O21C Cl2C O23C 100.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N11 2.027(3) .
Ni1 N31 2.033(3) 2_666
Ni1 N21 2.052(3) .
Ni1 N41 2.065(3) 2_666
Ni1 Cl1 2.367(16) .
Ni1 Cl1 2.375(16) 2_666
Ni1 Ni1 4.7224(9) 2_666
Cl1 Cl1 0.439(16) 2_666
Cl1 Ni1 2.375(16) 2_666
C1 N22 1.451(4) .
C1 N12 1.460(4) .
C1 C3 1.530(5) .
C1 H1 0.9800 .
C2 N42 1.456(4) .
C2 N32 1.456(4) .
C2 C7 1.519(4) .
C2 H2 0.9800 .
C3 C4 1.386(4) .
C3 C8 1.391(4) .
C4 C5 1.377(5) .
C4 H4 0.9300 .
C5 C6 1.389(5) .
C5 H5 0.9300 .
C6 C7 1.387(5) .
C6 H6 0.9300 .
C7 C8 1.392(4) .
C8 H8 0.9300 .
C11 N12 1.355(4) .
C11 C12 1.367(6) .
C11 C14 1.487(5) .
C12 C13 1.389(5) .
C12 H12 0.9300 .
C13 N11 1.338(4) .
C13 C15 1.490(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C21 C22 1.356(5) .
C21 N22 1.359(4) .
C21 C24 1.495(5) .
C22 C23 1.390(5) .
C22 H22 0.9300 .
C23 N21 1.333(4) .
C23 C25 1.486(5) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C31 C32 1.355(6) .
C31 N32 1.357(4) .
C31 C34 1.492(5) .
C32 C33 1.387(5) .
C32 H32 0.9300 .
C33 N31 1.339(4) .
C33 C35 1.487(5) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C41 N42 1.358(4) .
C41 C42 1.361(6) .
C41 C44 1.495(6) .
C42 C43 1.394(5) .
C42 H42 0.9300 .
C43 N41 1.331(4) .
C43 C45 1.488(5) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
N11 N12 1.370(4) .
N21 N22 1.364(4) .
N31 N32 1.366(4) .
N31 Ni1 2.033(3) 2_666
N41 N42 1.365(3) .
N41 Ni1 2.065(3) 2_666
Cl1A O11A 1.351(17) .
Cl1A O12A 1.368(18) .
Cl1A O14A 1.396(18) .
Cl1A O13A 1.417(18) .
Cl1B O13B 1.349(18) .
Cl1B O11B 1.371(16) .
Cl1B O14B 1.405(18) .
Cl1B O12B 1.414(19) .
Cl2A O21A 1.360(16) .
Cl2A O24A 1.366(16) .
Cl2A O22A 1.378(16) .
Cl2A O23A 1.417(16) .
Cl2B O22B 1.360(17) .
Cl2B O21B 1.361(17) .
Cl2B O24B 1.386(17) .
Cl2B O23B 1.402(18) .
Cl2C O24C 1.355(14) .
Cl2C O22C 1.366(13) .
Cl2C O21C 1.389(13) .
Cl2C O23C 1.428(13) .
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_4
Ni1 Ni1 Cl1 Cl1 -0.002(16) 2_666 2_666
Cl1 Ni1 Cl1 Ni1 0.002(8) 2_666 2_666
N22 C1 C3 C4 -162.1(3) . .
N12 C1 C3 C4 -34.2(4) . .
N22 C1 C3 C8 21.6(4) . .
N12 C1 C3 C8 149.5(3) . .
C8 C3 C4 C5 -0.7(5) . .
C1 C3 C4 C5 -177.0(3) . .
C3 C4 C5 C6 0.0(5) . .
C4 C5 C6 C7 0.0(5) . .
C5 C6 C7 C8 0.6(5) . .
C5 C6 C7 C2 175.6(3) . .
N42 C2 C7 C6 162.6(3) . .
N32 C2 C7 C6 36.6(4) . .
N42 C2 C7 C8 -22.4(4) . .
N32 C2 C7 C8 -148.4(3) . .
C4 C3 C8 C7 1.3(5) . .
C1 C3 C8 C7 177.6(3) . .
C6 C7 C8 C3 -1.2(5) . .
C2 C7 C8 C3 -176.2(3) . .
N12 C11 C12 C13 -0.1(4) . .
C14 C11 C12 C13 -179.4(4) . .
C11 C12 C13 N11 1.3(5) . .
C11 C12 C13 C15 -176.2(4) . .
N22 C21 C22 C23 -0.4(4) . .
C24 C21 C22 C23 177.5(4) . .
C21 C22 C23 N21 -1.0(4) . .
C21 C22 C23 C25 177.5(4) . .
N32 C31 C32 C33 -1.0(4) . .
C34 C31 C32 C33 176.0(4) . .
C31 C32 C33 N31 0.6(4) . .
C31 C32 C33 C35 -179.9(4) . .
N42 C41 C42 C43 0.3(5) . .
C44 C41 C42 C43 178.2(5) . .
C41 C42 C43 N41 0.4(5) . .
C41 C42 C43 C45 -176.9(4) . .
C12 C13 N11 N12 -2.0(4) . .
C15 C13 N11 N12 175.6(4) . .
C12 C13 N11 Ni1 -173.2(3) . .
C15 C13 N11 Ni1 4.4(6) . .
N31 Ni1 N11 C13 44.8(3) 2_666 .
N21 Ni1 N11 C13 140.9(3) . .
N41 Ni1 N11 C13 -44.5(3) 2_666 .
Cl1 Ni1 N11 C13 -131.7(5) . .
Cl1 Ni1 N11 C13 -138.0(5) 2_666 .
Ni1 Ni1 N11 C13 -134.7(3) 2_666 .
N31 Ni1 N11 N12 -125.1(2) 2_666 .
N21 Ni1 N11 N12 -29.0(2) . .
N41 Ni1 N11 N12 145.5(2) 2_666 .
Cl1 Ni1 N11 N12 58.4(5) . .
Cl1 Ni1 N11 N12 52.0(5) 2_666 .
Ni1 Ni1 N11 N12 55.4(3) 2_666 .
C12 C11 N12 N11 -1.2(4) . .
C14 C11 N12 N11 178.2(3) . .
C12 C11 N12 C1 -177.9(3) . .
C14 C11 N12 C1 1.5(6) . .
C13 N11 N12 C11 2.0(4) . .
Ni1 N11 N12 C11 174.2(2) . .
C13 N11 N12 C1 178.8(3) . .
Ni1 N11 N12 C1 -8.9(4) . .
N22 C1 N12 C11 -127.2(3) . .
C3 C1 N12 C11 103.6(4) . .
N22 C1 N12 N11 56.4(4) . .
C3 C1 N12 N11 -72.7(4) . .
C22 C23 N21 N22 1.9(4) . .
C25 C23 N21 N22 -176.7(3) . .
C22 C23 N21 Ni1 -171.7(2) . .
C25 C23 N21 Ni1 9.7(5) . .
N11 Ni1 N21 C23 -154.9(3) . .
N31 Ni1 N21 C23 -55.3(3) 2_666 .
Cl1 Ni1 N21 C23 82.6(4) . .
Cl1 Ni1 N21 C23 72.8(4) 2_666 .
Ni1 Ni1 N21 C23 77.7(3) 2_666 .
N11 Ni1 N21 N22 32.4(2) . .
N31 Ni1 N21 N22 132.0(2) 2_666 .
Cl1 Ni1 N21 N22 -90.1(3) . .
Cl1 Ni1 N21 N22 -99.9(3) 2_666 .
Ni1 Ni1 N21 N22 -95.0(2) 2_666 .
C22 C21 N22 N21 1.6(4) . .
C24 C21 N22 N21 -176.5(4) . .
C22 C21 N22 C1 170.2(3) . .
C24 C21 N22 C1 -7.8(6) . .
C23 N21 N22 C21 -2.2(4) . .
Ni1 N21 N22 C21 172.1(2) . .
C23 N21 N22 C1 -171.5(3) . .
Ni1 N21 N22 C1 2.8(4) . .
N12 C1 N22 C21 140.1(3) . .
C3 C1 N22 C21 -90.9(4) . .
N12 C1 N22 N21 -52.4(4) . .
C3 C1 N22 N21 76.7(4) . .
C32 C33 N31 N32 0.1(4) . .
C35 C33 N31 N32 -179.4(4) . .
C32 C33 N31 Ni1 167.0(3) . 2_666
C35 C33 N31 Ni1 -12.5(6) . 2_666
C32 C31 N32 N31 1.1(4) . .
C34 C31 N32 N31 -176.2(4) . .
C32 C31 N32 C2 -175.6(3) . .
C34 C31 N32 C2 7.1(6) . .
C33 N31 N32 C31 -0.7(4) . .
Ni1 N31 N32 C31 -169.2(2) 2_666 .
C33 N31 N32 C2 176.2(3) . .
Ni1 N31 N32 C2 7.6(4) 2_666 .
N42 C2 N32 C31 117.4(3) . .
C7 C2 N32 C31 -114.6(4) . .
N42 C2 N32 N31 -58.9(4) . .
C7 C2 N32 N31 69.1(4) . .
C42 C43 N41 N42 -0.9(4) . .
C45 C43 N41 N42 176.5(4) . .
C42 C43 N41 Ni1 -175.4(3) . 2_666
C45 C43 N41 Ni1 2.0(6) . 2_666
C42 C41 N42 N41 -0.9(4) . .
C44 C41 N42 N41 -179.0(4) . .
C42 C41 N42 C2 -169.8(3) . .
C44 C41 N42 C2 12.0(6) . .
C43 N41 N42 C41 1.1(4) . .
Ni1 N41 N42 C41 176.4(2) 2_666 .
C43 N41 N42 C2 171.1(3) . .
Ni1 N41 N42 C2 -13.7(4) 2_666 .
N32 C2 N42 C41 -130.1(3) . .
C7 C2 N42 C41 101.8(4) . .
N32 C2 N42 N41 61.9(4) . .
C7 C2 N42 N41 -66.2(4) . .
