#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:17:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179475 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/72/4337259.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_4337259
loop_
_publ_author_name
'Reger, Daniel L.'
'Pascui, Andrea E.'
'Foley, Elizabeth A.'
'Smith, Mark D.'
'Jezierska, Julia'
'Ozarowski, Andrew'
_publ_section_title
;
 Dinuclear Metallacycles with Single M-O(H)-M Bridges [M = Fe(II), Co(II),
 Ni(II), Cu(II)]: Effects of Large Bridging Angles on Structure and
 Antiferromagnetic Superexchange Interactions.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1975
_journal_page_last               1988
_journal_paper_doi               10.1021/ic4017905
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C56 H69 N16 Ni2 O1, 3(Cl O4)'
_chemical_formula_sum            'C56 H69 Cl3 N16 Ni2 O13'
_chemical_formula_weight         1398.04
_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                116.338(8)
_cell_angle_beta                 99.724(9)
_cell_angle_gamma                105.896(9)
_cell_formula_units_Z            1
_cell_length_a                   11.395(6)
_cell_length_b                   12.762(6)
_cell_length_c                   13.222(6)
_cell_measurement_reflns_used    7046
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.628
_cell_measurement_theta_min      2.595
_cell_volume                     1560.4(13)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24902
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0480
_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)+(0.0839P)²+0.9276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                6404
_reflns_number_total             7277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4017905_si_001.cif
_cod_data_source_block           pa1121fs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1560.5(13)
_cod_database_code               4337259
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 0.62863(3) 0.67803(3) 0.55021(2) 0.03535(11) Uani 1 1 d D . .
O1 O 0.5000 0.5000 0.5000 0.0483(6) Uani 1 2 d SD . .
H1A H 0.456(4) 0.494(3) 0.438(3) 0.06(2) Uiso 0.50 1 d PD . .
C1 C 0.6401(3) 0.6128(2) 0.2851(2) 0.0431(5) Uani 1 1 d . . .
H1 H 0.6463 0.6110 0.2114 0.052 Uiso 1 1 calc R . .
C2 C 0.3233(2) 0.1823(2) 0.1655(2) 0.0414(5) Uani 1 1 d . . .
H2 H 0.2936 0.1314 0.0778 0.050 Uiso 1 1 calc R . .
C3 C 0.6142(2) 0.4785(2) 0.2612(2) 0.0396(5) Uani 1 1 d . . .
C4 C 0.7142(3) 0.4369(3) 0.2654(2) 0.0461(6) Uani 1 1 d . . .
H4 H 0.7985 0.4915 0.2851 0.055 Uiso 1 1 calc R . .
C5 C 0.6878(3) 0.3137(3) 0.2401(3) 0.0497(6) Uani 1 1 d . . .
H5 H 0.7549 0.2858 0.2429 0.060 Uiso 1 1 calc R . .
C6 C 0.5626(3) 0.2315(2) 0.2107(2) 0.0459(6) Uani 1 1 d . . .
H6 H 0.5458 0.1491 0.1945 0.055 Uiso 1 1 calc R . .
C7 C 0.4623(2) 0.2729(2) 0.2057(2) 0.0394(5) Uani 1 1 d . . .
C8 C 0.4884(2) 0.3960(2) 0.2295(2) 0.0399(5) Uani 1 1 d . . .
H8 H 0.4210 0.4232 0.2240 0.048 Uiso 1 1 calc R . .
C11 C 0.8730(3) 0.7637(3) 0.3647(3) 0.0531(7) Uani 1 1 d . . .
C12 C 0.9638(3) 0.8391(3) 0.4766(3) 0.0599(8) Uani 1 1 d . . .
H12 H 1.0493 0.8913 0.4965 0.072 Uiso 1 1 calc R . .
C13 C 0.9044(3) 0.8232(3) 0.5557(3) 0.0490(6) Uani 1 1 d . . .
C14 C 0.8826(4) 0.7426(4) 0.2468(4) 0.0760(10) Uani 1 1 d . . .
H14A H 0.8620 0.6540 0.1937 0.114 Uiso 1 1 calc R . .
H14B H 0.9691 0.7920 0.2578 0.114 Uiso 1 1 calc R . .
H14C H 0.8227 0.7682 0.2130 0.114 Uiso 1 1 calc R . .
C15 C 0.9647(3) 0.8927(3) 0.6877(3) 0.0629(8) Uani 1 1 d . . .
H15A H 0.8997 0.9042 0.7242 0.094 Uiso 1 1 calc R . .
H15B H 1.0300 0.9742 0.7147 0.094 Uiso 1 1 calc R . .
H15C H 1.0036 0.8446 0.7098 0.094 Uiso 1 1 calc R . .
C21 C 0.4372(3) 0.6476(3) 0.2308(2) 0.0539(7) Uani 1 1 d . . .
C22 C 0.3541(3) 0.6794(3) 0.2899(3) 0.0572(7) Uani 1 1 d . . .
H22 H 0.2786 0.6867 0.2600 0.069 Uiso 1 1 calc R . .
C23 C 0.4031(3) 0.6989(3) 0.4030(2) 0.0472(6) Uani 1 1 d . . .
C24 C 0.4297(5) 0.6111(5) 0.1055(3) 0.0821(12) Uani 1 1 d . . .
H24A H 0.5127 0.6548 0.1050 0.123 Uiso 1 1 calc R . .
H24B H 0.3662 0.6341 0.0726 0.123 Uiso 1 1 calc R . .
H24C H 0.4054 0.5209 0.0579 0.123 Uiso 1 1 calc R . .
C25 C 0.3555(3) 0.7475(4) 0.5052(3) 0.0629(8) Uani 1 1 d . . .
H25A H 0.3648 0.7046 0.5483 0.094 Uiso 1 1 calc R . .
H25B H 0.2659 0.7321 0.4759 0.094 Uiso 1 1 calc R . .
H25C H 0.4052 0.8373 0.5578 0.094 Uiso 1 1 calc R . .
C31 C 0.2657(3) -0.0349(2) 0.1407(3) 0.0508(6) Uani 1 1 d . . .
C32 C 0.2606(3) -0.0781(3) 0.2173(3) 0.0556(7) Uani 1 1 d . . .
H32 H 0.2324 -0.1627 0.1971 0.067 Uiso 1 1 calc R . .
C33 C 0.3056(3) 0.0280(2) 0.3321(3) 0.0485(6) Uani 1 1 d . . .
C34 C 0.2379(4) -0.1054(3) 0.0086(3) 0.0780(11) Uani 1 1 d . . .
H34A H 0.2114 -0.1947 -0.0207 0.117 Uiso 1 1 calc R . .
H34B H 0.3146 -0.0757 -0.0086 0.117 Uiso 1 1 calc R . .
H34C H 0.1698 -0.0910 -0.0298 0.117 Uiso 1 1 calc R . .
C35 C 0.3186(4) 0.0260(3) 0.4451(3) 0.0650(8) Uani 1 1 d . . .
H35A H 0.4085 0.0654 0.4932 0.098 Uiso 1 1 calc R . .
H35B H 0.2832 -0.0604 0.4263 0.098 Uiso 1 1 calc R . .
H35C H 0.2725 0.0719 0.4886 0.098 Uiso 1 1 calc R . .
C41 C 0.1457(3) 0.2553(3) 0.1240(2) 0.0534(7) Uani 1 1 d . . .
C42 C 0.0988(3) 0.3354(3) 0.1959(3) 0.0584(7) Uani 1 1 d . . .
H42 H 0.0346 0.3595 0.1717 0.070 Uiso 1 1 calc R . .
C43 C 0.1654(3) 0.3740(3) 0.3126(2) 0.0477(6) Uani 1 1 d . . .
C44 C 0.1081(4) 0.1821(5) -0.0091(3) 0.0852(13) Uani 1 1 d . . .
H44A H 0.1823 0.2054 -0.0318 0.128 Uiso 1 1 calc R . .
H44B H 0.0416 0.2011 -0.0435 0.128 Uiso 1 1 calc R . .
H44C H 0.0761 0.0927 -0.0377 0.128 Uiso 1 1 calc R . .
C45 C 0.1419(4) 0.4524(3) 0.4240(3) 0.0675(9) Uani 1 1 d . . .
H45A H 0.0774 0.3980 0.4371 0.101 Uiso 1 1 calc R . .
H45B H 0.1120 0.5125 0.4159 0.101 Uiso 1 1 calc R . .
H45C H 0.2210 0.4971 0.4909 0.101 Uiso 1 1 calc R . .
N11 N 0.7811(2) 0.7387(2) 0.49547(18) 0.0424(5) Uani 1 1 d . . .
N12 N 0.7629(2) 0.7054(2) 0.37867(19) 0.0435(5) Uani 1 1 d . . .
N21 N 0.5112(2) 0.67711(19) 0.41351(18) 0.0398(4) Uani 1 1 d . . .
N22 N 0.5337(2) 0.6499(2) 0.30851(18) 0.0432(5) Uani 1 1 d . . .
N31 N 0.3366(2) 0.13475(19) 0.32673(18) 0.0414(4) Uani 1 1 d . . .
N32 N 0.3097(2) 0.09310(19) 0.20732(18) 0.0427(5) Uani 1 1 d . . .
N41 N 0.2519(2) 0.32250(19) 0.31403(17) 0.0393(4) Uani 1 1 d . . .
N42 N 0.2371(2) 0.2476(2) 0.19689(17) 0.0424(5) Uani 1 1 d . . .
Cl1A Cl -0.0054(16) 0.5116(13) 0.0277(12) 0.077(2) Uani 0.25 1 d PD A -1
O11A O -0.1232(13) 0.5118(17) -0.0190(15) 0.119(3) Uiso 0.25 1 d PD A -1
O12A O 0.0968(14) 0.5992(15) 0.0315(17) 0.119(3) Uiso 0.25 1 d PD A -1
O13A O -0.003(2) 0.3905(13) -0.0239(15) 0.119(3) Uiso 0.25 1 d PD A -1
O14A O 0.0036(17) 0.5358(15) 0.1434(11) 0.119(3) Uiso 0.25 1 d PD A -1
Cl1B Cl -0.0071(17) 0.4837(13) 0.0033(12) 0.077(2) Uani 0.25 1 d PD B -2
O11B O 0.0558(15) 0.6170(11) 0.0702(14) 0.100(2) Uiso 0.25 1 d PD B -2
O12B O -0.0911(13) 0.4431(14) 0.0527(14) 0.100(2) Uiso 0.25 1 d PD B -2
O13B O -0.0604(13) 0.4259(14) -0.1188(10) 0.100(2) Uiso 0.25 1 d PD B -2
O14B O 0.0937(14) 0.4394(14) 0.0163(13) 0.100(2) Uiso 0.25 1 d PD B -2
Cl2A Cl 0.6609(11) 0.9610(10) 0.2170(10) 0.0615(6) Uani 0.463(4) 1 d PD C 3
O21A O 0.5336(6) 0.9453(7) 0.2056(8) 0.0838(19) Uiso 0.463(4) 1 d PD C 3
O22A O 0.7188(8) 0.9278(8) 0.2970(7) 0.091(2) Uiso 0.463(4) 1 d PD C 3
O23A O 0.7418(7) 1.0915(6) 0.2762(6) 0.081(2) Uiso 0.463(4) 1 d PD C 3
O24A O 0.6856(9) 0.8883(8) 0.1138(7) 0.103(2) Uiso 0.463(4) 1 d PD C 3
Cl2B Cl 0.6568(16) 0.9552(16) 0.2102(15) 0.0615(6) Uani 0.290(7) 1 d PD D 4
O21B O 0.7324(12) 1.0716(11) 0.2302(13) 0.090(2) Uiso 0.290(7) 1 d PD D 4
O22B O 0.5552(11) 0.9479(11) 0.2546(11) 0.090(2) Uiso 0.290(7) 1 d PD D 4
O23B O 0.6136(12) 0.8863(10) 0.0846(8) 0.090(2) Uiso 0.290(7) 1 d PD D 4
O24B O 0.7193(11) 0.8836(11) 0.2369(11) 0.090(2) Uiso 0.290(7) 1 d PD D 4
Cl2C Cl 0.6387(8) 0.9207(7) 0.1789(7) 0.0615(6) Uani 0.247(6) 1 d PD E 5
O21C O 0.7151(13) 1.0079(14) 0.1582(15) 0.105(3) Uiso 0.247(6) 1 d PD E 5
O22C O 0.5182(11) 0.9201(14) 0.1366(15) 0.105(3) Uiso 0.247(6) 1 d PD E 5
O23C O 0.6359(14) 0.8068(12) 0.0929(11) 0.105(3) Uiso 0.247(6) 1 d PD E 5
O24C O 0.6575(17) 0.9204(15) 0.2822(11) 0.105(3) Uiso 0.247(6) 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
N21 Ni1 O1 90.98(6) . .
N21 Ni1 N41 179.12(8) . 2_666
O1 Ni1 N41 88.96(6) . 2_666
N21 Ni1 N31 92.81(9) . 2_666
O1 Ni1 N31 136.08(7) . 2_666
N41 Ni1 N31 87.85(9) 2_666 2_666
N21 Ni1 N11 86.70(9) . .
O1 Ni1 N11 132.82(6) . .
N41 Ni1 N11 92.70(9) 2_666 .
N31 Ni1 N11 91.08(9) 2_666 .
Ni1 O1 Ni1 180.0 2_666 .
Ni1 O1 H1A 90.0(6) 2_666 .
Ni1 O1 H1A 90.0(6) . .
N12 C1 N22 112.0(2) . .
N12 C1 C3 112.2(2) . .
N22 C1 C3 112.0(2) . .
N12 C1 H1 106.7 . .
N22 C1 H1 106.7 . .
C3 C1 H1 106.7 . .
N42 C2 N32 110.2(2) . .
N42 C2 C7 112.8(2) . .
N32 C2 C7 113.4(2) . .
N42 C2 H2 106.6 . .
N32 C2 H2 106.6 . .
C7 C2 H2 106.6 . .
C8 C3 C4 119.9(2) . .
C8 C3 C1 119.4(2) . .
C4 C3 C1 120.6(2) . .
C5 C4 C3 119.6(2) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.8(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C7 119.6(3) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C8 119.6(2) . .
C6 C7 C2 120.6(2) . .
C8 C7 C2 119.6(2) . .
C3 C8 C7 120.4(2) . .
C3 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
N12 C11 C12 105.9(2) . .
N12 C11 C14 123.6(3) . .
C12 C11 C14 130.5(3) . .
C11 C12 C13 107.2(3) . .
C11 C12 H12 126.4 . .
C13 C12 H12 126.4 . .
N11 C13 C12 110.1(3) . .
N11 C13 C15 124.1(3) . .
C12 C13 C15 125.7(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 . .
N22 C21 C22 106.3(2) . .
N22 C21 C24 123.4(3) . .
C22 C21 C24 130.2(3) . .
C21 C22 C23 107.0(3) . .
C21 C22 H22 126.5 . .
C23 C22 H22 126.5 . .
N21 C23 C22 109.9(3) . .
N21 C23 C25 121.8(3) . .
C22 C23 C25 128.0(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 . .
N32 C31 C32 106.9(2) . .
N32 C31 C34 122.8(3) . .
C32 C31 C34 130.3(3) . .
C31 C32 C33 107.0(3) . .
C31 C32 H32 126.5 . .
C33 C32 H32 126.5 . .
N31 C33 C32 109.9(3) . .
N31 C33 C35 124.4(2) . .
C32 C33 C35 125.8(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(2) . .
N42 C41 C44 123.0(3) . .
C42 C41 C44 130.5(3) . .
C41 C42 C43 106.5(3) . .
C41 C42 H42 126.8 . .
C43 C42 H42 126.8 . .
N41 C43 C42 110.5(3) . .
N41 C43 C45 121.6(3) . .
C42 C43 C45 127.8(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 104.9(2) . .
C13 N11 Ni1 132.84(18) . .
N12 N11 Ni1 121.72(16) . .
C11 N12 N11 111.9(2) . .
C11 N12 C1 127.0(2) . .
N11 N12 C1 121.1(2) . .
C23 N21 N22 105.6(2) . .
C23 N21 Ni1 131.38(18) . .
N22 N21 Ni1 122.99(17) . .
C21 N22 N21 111.0(2) . .
C21 N22 C1 127.7(2) . .
N21 N22 C1 120.8(2) . .
C33 N31 N32 104.9(2) . .
C33 N31 Ni1 132.65(18) . 2_666
N32 N31 Ni1 120.75(16) . 2_666
C31 N32 N31 111.3(2) . .
C31 N32 C2 127.8(2) . .
N31 N32 C2 120.77(19) . .
C43 N41 N42 105.2(2) . .
C43 N41 Ni1 132.37(17) . 2_666
N42 N41 Ni1 121.85(17) . 2_666
C41 N42 N41 111.2(2) . .
C41 N42 C2 128.4(2) . .
N41 N42 C2 120.03(19) . .
O12A Cl1A O11A 113.4(13) . .
O12A Cl1A O13A 112.9(14) . .
O11A Cl1A O13A 113.5(13) . .
O12A Cl1A O14A 110.3(12) . .
O11A Cl1A O14A 105.8(13) . .
O13A Cl1A O14A 99.8(12) . .
O12B Cl1B O13B 112.8(13) . .
O12B Cl1B O11B 110.4(12) . .
O13B Cl1B O11B 117.7(12) . .
O12B Cl1B O14B 107.1(12) . .
O13B Cl1B O14B 102.9(11) . .
O11B Cl1B O14B 104.7(12) . .
O21A Cl2A O24A 117.1(9) . .
O21A Cl2A O23A 110.4(8) . .
O24A Cl2A O23A 112.1(9) . .
O21A Cl2A O22A 114.6(9) . .
O24A Cl2A O22A 101.1(8) . .
O23A Cl2A O22A 100.0(8) . .
O21B Cl2B O22B 118.2(13) . .
O21B Cl2B O23B 99.0(12) . .
O22B Cl2B O23B 112.1(13) . .
O21B Cl2B O24B 118.5(13) . .
O22B Cl2B O24B 106.3(12) . .
O23B Cl2B O24B 101.3(12) . .
O24C Cl2C O21C 127.2(10) . .
O24C Cl2C O23C 106.9(9) . .
O21C Cl2C O23C 103.1(9) . .
O24C Cl2C O22C 112.5(10) . .
O21C Cl2C O22C 100.2(9) . .
O23C Cl2C O22C 104.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N21 2.053(2) .
Ni1 O1 2.0640(10) .
Ni1 N41 2.066(2) 2_666
Ni1 N31 2.080(2) 2_666
Ni1 N11 2.080(2) .
O1 Ni1 2.0640(10) 2_666
O1 H1A 0.850(13) .
C1 N12 1.448(3) .
C1 N22 1.450(4) .
C1 C3 1.528(4) .
C1 H1 0.9800 .
C2 N42 1.453(3) .
C2 N32 1.455(3) .
C2 C7 1.515(3) .
C2 H2 0.9800 .
C3 C8 1.384(4) .
C3 C4 1.385(4) .
C4 C5 1.384(4) .
C4 H4 0.9300 .
C5 C6 1.385(4) .
C5 H5 0.9300 .
C6 C7 1.388(4) .
C6 H6 0.9300 .
C7 C8 1.389(4) .
C8 H8 0.9300 .
C11 N12 1.361(3) .
C11 C12 1.364(5) .
C11 C14 1.488(4) .
C12 C13 1.395(4) .
C12 H12 0.9300 .
C13 N11 1.342(3) .
C13 C15 1.481(4) .
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 N22 1.356(3) .
C21 C22 1.361(5) .
C21 C24 1.489(4) .
C22 C23 1.386(4) .
C22 H22 0.9300 .
C23 N21 1.334(4) .
C23 C25 1.481(4) .
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 N32 1.350(3) .
C31 C32 1.353(5) .
C31 C34 1.490(4) .
C32 C33 1.390(4) .
C32 H32 0.9300 .
C33 N31 1.348(3) .
C33 C35 1.488(4) .
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 1.351(3) .
C41 C42 1.358(5) .
C41 C44 1.489(4) .
C42 C43 1.387(4) .
C42 H42 0.9300 .
C43 N41 1.328(4) .
C43 C45 1.489(4) .
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 1.367(3) .
N21 N22 1.362(3) .
N31 N32 1.368(3) .
N31 Ni1 2.080(2) 2_666
N41 N42 1.361(3) .
N41 Ni1 2.066(2) 2_666
Cl1A O12A 1.351(16) .
Cl1A O11A 1.381(16) .
Cl1A O13A 1.398(14) .
Cl1A O14A 1.399(15) .
Cl1B O12B 1.361(16) .
Cl1B O13B 1.373(15) .
Cl1B O11B 1.404(14) .
Cl1B O14B 1.431(16) .
Cl2A O21A 1.381(12) .
Cl2A O24A 1.396(12) .
Cl2A O23A 1.413(11) .
Cl2A O22A 1.430(12) .
Cl2B O21B 1.375(16) .
Cl2B O22B 1.383(16) .
Cl2B O23B 1.401(17) .
Cl2B O24B 1.423(16) .
Cl2C O24C 1.349(12) .
Cl2C O21C 1.374(12) .
Cl2C O23C 1.379(11) .
Cl2C O22C 1.389(12) .
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
O1 H1A N41 0.850(13) 2.371(14) 2.894(2) 120.2(11)
O1 H1A N21 0.850(13) 2.424(13) 2.936(2) 119.3(10)
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
N12 C1 C3 C8 145.5(2) . .
N22 C1 C3 C8 18.6(3) . .
N12 C1 C3 C4 -37.6(3) . .
N22 C1 C3 C4 -164.5(2) . .
C8 C3 C4 C5 -1.3(4) . .
C1 C3 C4 C5 -178.2(2) . .
C3 C4 C5 C6 0.0(4) . .
C4 C5 C6 C7 0.5(4) . .
C5 C6 C7 C8 0.4(4) . .
C5 C6 C7 C2 175.8(2) . .
N42 C2 C7 C6 163.9(2) . .
N32 C2 C7 C6 37.7(3) . .
N42 C2 C7 C8 -20.7(3) . .
N32 C2 C7 C8 -146.9(2) . .
C4 C3 C8 C7 2.2(4) . .
C1 C3 C8 C7 179.1(2) . .
C6 C7 C8 C3 -1.7(4) . .
C2 C7 C8 C3 -177.2(2) . .
N12 C11 C12 C13 0.1(4) . .
C14 C11 C12 C13 -179.7(3) . .
C11 C12 C13 N11 1.2(4) . .
C11 C12 C13 C15 -176.2(3) . .
N22 C21 C22 C23 -0.7(4) . .
C24 C21 C22 C23 177.0(4) . .
C21 C22 C23 N21 -1.5(4) . .
C21 C22 C23 C25 173.4(3) . .
N32 C31 C32 C33 -1.3(3) . .
C34 C31 C32 C33 175.4(3) . .
C31 C32 C33 N31 0.7(3) . .
C31 C32 C33 C35 -179.2(3) . .
N42 C41 C42 C43 0.0(4) . .
C44 C41 C42 C43 177.9(4) . .
C41 C42 C43 N41 1.1(4) . .
C41 C42 C43 C45 -173.8(3) . .
C12 C13 N11 N12 -2.0(3) . .
C15 C13 N11 N12 175.4(3) . .
C12 C13 N11 Ni1 -173.7(2) . .
C15 C13 N11 Ni1 3.8(5) . .
N21 Ni1 N11 C13 140.8(3) . .
O1 Ni1 N11 C13 -130.9(2) . .
N41 Ni1 N11 C13 -39.8(3) 2_666 .
N31 Ni1 N11 C13 48.1(3) 2_666 .
N21 Ni1 N11 N12 -29.65(19) . .
O1 Ni1 N11 N12 58.6(2) . .
N41 Ni1 N11 N12 149.71(19) 2_666 .
N31 Ni1 N11 N12 -122.40(19) 2_666 .
C12 C11 N12 N11 -1.4(3) . .
C14 C11 N12 N11 178.4(3) . .
C12 C11 N12 C1 -178.0(3) . .
C14 C11 N12 C1 1.8(5) . .
C13 N11 N12 C11 2.2(3) . .
Ni1 N11 N12 C11 174.95(18) . .
C13 N11 N12 C1 179.0(2) . .
Ni1 N11 N12 C1 -8.3(3) . .
N22 C1 N12 C11 -126.3(3) . .
C3 C1 N12 C11 106.8(3) . .
N22 C1 N12 N11 57.5(3) . .
C3 C1 N12 N11 -69.4(3) . .
C22 C23 N21 N22 2.9(3) . .
C25 C23 N21 N22 -172.3(3) . .
C22 C23 N21 Ni1 -176.3(2) . .
C25 C23 N21 Ni1 8.5(4) . .
O1 Ni1 N21 C23 78.5(2) . .
N31 Ni1 N21 C23 -57.7(2) 2_666 .
N11 Ni1 N21 C23 -148.6(2) . .
O1 Ni1 N21 N22 -100.64(18) . .
N31 Ni1 N21 N22 123.13(19) 2_666 .
N11 Ni1 N21 N22 32.20(19) . .
C22 C21 N22 N21 2.5(3) . .
C24 C21 N22 N21 -175.3(3) . .
C22 C21 N22 C1 174.4(3) . .
C24 C21 N22 C1 -3.4(5) . .
C23 N21 N22 C21 -3.4(3) . .
Ni1 N21 N22 C21 175.93(18) . .
C23 N21 N22 C1 -176.0(2) . .
Ni1 N21 N22 C1 3.4(3) . .
N12 C1 N22 C21 133.9(3) . .
C3 C1 N22 C21 -99.0(3) . .
N12 C1 N22 N21 -54.9(3) . .
C3 C1 N22 N21 72.2(3) . .
C32 C33 N31 N32 0.2(3) . .
C35 C33 N31 N32 -179.9(3) . .
C32 C33 N31 Ni1 164.9(2) . 2_666
C35 C33 N31 Ni1 -15.3(4) . 2_666
C32 C31 N32 N31 1.5(3) . .
C34 C31 N32 N31 -175.5(3) . .
C32 C31 N32 C2 -175.2(3) . .
C34 C31 N32 C2 7.7(5) . .
C33 N31 N32 C31 -1.1(3) . .
Ni1 N31 N32 C31 -167.97(18) 2_666 .
C33 N31 N32 C2 175.9(2) . .
Ni1 N31 N32 C2 9.0(3) 2_666 .
N42 C2 N32 C31 115.6(3) . .
C7 C2 N32 C31 -116.8(3) . .
N42 C2 N32 N31 -60.8(3) . .
C7 C2 N32 N31 66.7(3) . .
C42 C43 N41 N42 -1.8(3) . .
C45 C43 N41 N42 173.5(3) . .
C42 C43 N41 Ni1 -173.2(2) . 2_666
C45 C43 N41 Ni1 2.1(4) . 2_666
C42 C41 N42 N41 -1.2(3) . .
C44 C41 N42 N41 -179.2(3) . .
C42 C41 N42 C2 -174.8(3) . .
C44 C41 N42 C2 7.2(5) . .
C43 N41 N42 C41 1.8(3) . .
Ni1 N41 N42 C41 174.37(19) 2_666 .
C43 N41 N42 C2 176.0(2) . .
Ni1 N41 N42 C2 -11.4(3) 2_666 .
N32 C2 N42 C41 -124.7(3) . .
C7 C2 N42 C41 107.5(3) . .
N32 C2 N42 N41 62.2(3) . .
C7 C2 N42 N41 -65.6(3) . .
