#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:09:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178803 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/57/4105725.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_4105725
loop_
_publ_author_name
'Animesh Das'
'Klaus Gieb'
'Yulia Krupskaya'
'Serhiy Demeshko'
'Sebastian Dechert'
'Rüdiger Klingeler'
'Vladislav Kataev'
'Bernd Büchner'
'Paul Müller'
'Franc Meyer'
_publ_contact_author_address
; Institut für Anorganische Chemie
  Georg August Universität Göttingen
  Tammannstraße 4
  D-37077 Göttingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
 A New Family of 1D Exchange Biased Heterometal Single-Molecule Magnets:
 Observation of Pronounced Quantum Tunneling Steps in the Hysteresis Loops
 of Quasi-Linear {Mn2Ni3} Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3433
_journal_page_last               3443
_journal_paper_doi               10.1021/ja108740c
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C66 H60 Cl2 Mn2 N12 Ni3 O14, 8(C H2 Cl2)'
_chemical_formula_sum            'C74 H76 Cl18 Mn2 N12 Ni3 O14'
_chemical_formula_weight         2281.58
_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                90.078(6)
_cell_angle_beta                 115.446(6)
_cell_angle_gamma                108.250(6)
_cell_formula_units_Z            1
_cell_length_a                   13.3948(10)
_cell_length_b                   13.8821(10)
_cell_length_c                   14.6735(12)
_cell_measurement_reflns_used    25369
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.56
_cell_volume                     2310.3(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25369
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.252
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0905
_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)+(0.0936P)²+33.2907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                6642
_reflns_number_total             8716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108740c_si_002_3.cif
_cod_data_source_block           ad24nt-1x8CH2Cl2
_cod_original_cell_volume        2310.3(3)
_cod_database_code               4105725
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
Ni1 Ni 0.5000 0.5000 0.5000 0.0180(3) Uani 1 2 d S
Ni2 Ni 0.72878(9) 0.54208(8) 0.70362(8) 0.0192(3) Uani 1 1 d .
Mn1 Mn 0.79479(11) 0.74003(10) 0.83978(10) 0.0208(3) Uani 1 1 d .
Cl1 Cl 0.88885(19) 0.67158(17) 1.01040(17) 0.0281(5) Uani 1 1 d .
N1 N 0.5477(6) 0.3953(5) 0.4299(5) 0.0203(14) Uani 1 1 d .
N2 N 0.5664(6) 0.3987(6) 0.3456(5) 0.0227(15) Uani 1 1 d .
N3 N 0.8118(6) 0.4780(6) 0.6481(5) 0.0223(15) Uani 1 1 d .
N4 N 0.8485(6) 0.3980(6) 0.6809(6) 0.0259(16) Uani 1 1 d .
N5 N 0.9204(6) 0.8748(6) 0.8709(6) 0.0235(15) Uani 1 1 d .
N6 N 1.0252(7) 0.8890(6) 0.8681(6) 0.0282(17) Uani 1 1 d .
O1 O 0.5685(5) 0.4335(4) 0.6243(4) 0.0221(12) Uani 1 1 d .
O2 O 0.3330(5) 0.3852(4) 0.2206(4) 0.0209(12) Uani 1 1 d .
O3 O 0.6742(5) 0.6079(4) 0.5733(4) 0.0204(12) Uani 1 1 d .
O4 O 0.7910(5) 0.4788(5) 0.8400(5) 0.0253(13) Uani 1 1 d .
O5 O 0.7172(6) 0.8040(5) 0.8858(5) 0.0267(14) Uani 1 1 d .
O6 O 0.8652(5) 0.6754(5) 0.7837(5) 0.0242(13) Uani 1 1 d .
O7 O 0.7086(5) 0.7894(5) 0.6796(5) 0.0264(13) Uani 1 1 d .
C1 C 0.5869(8) 0.2558(7) 0.3972(7) 0.0278(19) Uani 1 1 d .
H1 H 0.6000 0.1936 0.4024 0.080 Uiso 1 1 calc R
C2 C 0.5594(7) 0.3060(7) 0.4613(7) 0.0227(18) Uani 1 1 d .
C3 C 0.5903(8) 0.3174(8) 0.3254(7) 0.030(2) Uani 1 1 d .
H3 H 0.6064 0.3048 0.2718 0.080 Uiso 1 1 calc R
C4 C 0.5431(7) 0.2686(7) 0.5502(6) 0.0217(17) Uani 1 1 d .
C5 C 0.5173(8) 0.1626(7) 0.5544(8) 0.032(2) Uani 1 1 d .
H5 H 0.5113 0.1193 0.5025 0.080 Uiso 1 1 calc R
C6 C 0.5008(9) 0.1225(7) 0.6357(8) 0.034(2) Uani 1 1 d .
H6 H 0.4846 0.0527 0.6389 0.080 Uiso 1 1 calc R
C7 C 0.5087(8) 0.1880(7) 0.7121(7) 0.0275(19) Uani 1 1 d .
H7 H 0.4977 0.1619 0.7667 0.080 Uiso 1 1 calc R
C8 C 0.5327(8) 0.2910(7) 0.7078(7) 0.0267(19) Uani 1 1 d .
H8 H 0.5386 0.3337 0.7601 0.080 Uiso 1 1 calc R
C9 C 0.5484(7) 0.3331(6) 0.6269(7) 0.0208(17) Uani 1 1 d .
C10 C 0.5429(7) 0.4752(7) 0.2785(7) 0.0225(17) Uani 1 1 d .
H10A H 0.6016 0.4963 0.2536 0.080 Uiso 1 1 calc R
H10B H 0.5483 0.5353 0.3167 0.080 Uiso 1 1 calc R
C11 C 0.4192(7) 0.4303(7) 0.1874(7) 0.0244(18) Uani 1 1 d .
H11A H 0.4003 0.4846 0.1494 0.080 Uiso 1 1 calc R
H11B H 0.4185 0.3790 0.1421 0.080 Uiso 1 1 calc R
C21 C 0.8726(8) 0.4248(8) 0.5455(8) 0.031(2) Uani 1 1 d .
H21 H 0.8918 0.4205 0.4921 0.080 Uiso 1 1 calc R
C22 C 0.8272(7) 0.4948(7) 0.5648(7) 0.0252(19) Uani 1 1 d .
C23 C 0.8840(8) 0.3639(8) 0.6182(8) 0.032(2) Uani 1 1 d .
H23 H 0.9110 0.3091 0.6239 0.080 Uiso 1 1 calc R
C24 C 0.8066(7) 0.5818(6) 0.5114(6) 0.0201(17) Uani 1 1 d .
C25 C 0.8617(8) 0.6137(8) 0.4485(7) 0.031(2) Uani 1 1 d .
H25 H 0.9062 0.5777 0.4407 0.080 Uiso 1 1 calc R
C26 C 0.8523(9) 0.6956(9) 0.3987(8) 0.037(2) Uani 1 1 d .
H26 H 0.8887 0.7137 0.3565 0.080 Uiso 1 1 calc R
C27 C 0.7880(8) 0.7521(8) 0.4109(8) 0.033(2) Uani 1 1 d .
H27 H 0.7824 0.8088 0.3780 0.080 Uiso 1 1 calc R
C28 C 0.7334(7) 0.7234(7) 0.4717(7) 0.0246(18) Uani 1 1 d .
H28 H 0.6925 0.7624 0.4813 0.080 Uiso 1 1 calc R
C29 C 0.7374(7) 0.6358(6) 0.5202(7) 0.0212(17) Uani 1 1 d .
C30 C 0.8451(8) 0.3569(7) 0.7718(7) 0.029(2) Uani 1 1 d .
H30A H 0.8958 0.3161 0.7940 0.080 Uiso 1 1 calc R
H30B H 0.7653 0.3116 0.7535 0.080 Uiso 1 1 calc R
C31 C 0.8830(8) 0.4377(7) 0.8589(7) 0.029(2) Uani 1 1 d .
H31A H 0.9008 0.4083 0.9215 0.080 Uiso 1 1 calc R
H31B H 0.9539 0.4924 0.8673 0.080 Uiso 1 1 calc R
C41 C 1.0130(9) 1.0437(7) 0.8771(8) 0.033(2) Uani 1 1 d .
H41 H 1.0296 1.1142 0.8801 0.080 Uiso 1 1 calc R
C42 C 0.9108(8) 0.9693(7) 0.8757(7) 0.0275(19) Uani 1 1 d .
C43 C 1.0817(9) 0.9905(8) 0.8732(8) 0.035(2) Uani 1 1 d .
H43 H 1.1548 1.0189 0.8739 0.080 Uiso 1 1 calc R
C44 C 0.8086(9) 0.9819(7) 0.8782(7) 0.031(2) Uani 1 1 d .
C45 C 0.8029(9) 1.0813(8) 0.8805(8) 0.037(2) Uani 1 1 d .
H45 H 0.8627 1.1352 0.8770 0.080 Uiso 1 1 calc R
C46 C 0.7132(11) 1.1018(9) 0.8877(9) 0.045(3) Uani 1 1 d .
H46 H 0.7115 1.1682 0.8886 0.080 Uiso 1 1 calc R
C47 C 0.6236(10) 1.0206(9) 0.8938(9) 0.042(3) Uani 1 1 d .
H47 H 0.5619 1.0334 0.8988 0.080 Uiso 1 1 calc R
C48 C 0.6257(10) 0.9215(9) 0.8924(8) 0.040(2) Uani 1 1 d .
H48 H 0.5657 0.8683 0.8966 0.080 Uiso 1 1 calc R
C49 C 0.7194(8) 0.9012(8) 0.8844(7) 0.029(2) Uani 1 1 d .
C50 C 1.0596(8) 0.8016(8) 0.8616(8) 0.033(2) Uani 1 1 d .
H50A H 1.0722 0.7709 0.9232 0.080 Uiso 1 1 calc R
H50B H 1.1334 0.8242 0.8572 0.080 Uiso 1 1 calc R
C51 C 0.9657(8) 0.7212(7) 0.7685(7) 0.029(2) Uani 1 1 d .
H51A H 0.9447 0.7535 0.7077 0.080 Uiso 1 1 calc R
H51B H 0.9962 0.6692 0.7590 0.080 Uiso 1 1 calc R
C61 C 0.2614(11) 0.5570(9) 0.9207(10) 0.049(3) Uani 1 1 d .
H61A H 0.2304 0.5063 0.9562 0.080 Uiso 1 1 calc R
H61B H 0.3406 0.5593 0.9378 0.080 Uiso 1 1 calc R
C62 C 0.2988(10) 0.2643(9) 0.8996(9) 0.045(3) Uani 1 1 d .
H62A H 0.2892 0.2486 0.9604 0.080 Uiso 1 1 calc R
H62B H 0.2249 0.2672 0.8475 0.080 Uiso 1 1 calc R
C63 C 0.1362(14) 0.8360(12) 0.6078(10) 0.067(4) Uani 1 1 d .
H63A H 0.0589 0.8356 0.5956 0.080 Uiso 1 1 calc R
H63B H 0.1334 0.8202 0.5421 0.080 Uiso 1 1 calc R
C64 C 0.8225(11) -0.0126(8) 0.5964(10) 0.047(3) Uani 1 1 d .
H64A H 0.7694 -0.0548 0.5300 0.080 Uiso 1 1 calc R
H64B H 0.8220 -0.0562 0.6479 0.080 Uiso 1 1 calc R
Cl2 Cl 0.4118(3) 0.3846(2) 0.9281(2) 0.0484(7) Uani 1 1 d .
Cl3 Cl 0.3333(4) 0.1680(3) 0.8565(3) 0.0716(12) Uani 1 1 d .
Cl4 Cl 0.2677(6) 0.6752(4) 0.9633(4) 0.106(2) Uani 1 1 d .
Cl5 Cl 0.1741(4) 0.5183(3) 0.7897(3) 0.0699(10) Uani 1 1 d .
Cl6 Cl 0.2439(4) 0.9617(3) 0.6700(4) 0.0939(15) Uani 1 1 d .
Cl7 Cl 0.1696(3) 0.7436(2) 0.6809(3) 0.0509(7) Uani 1 1 d .
Cl8 Cl 0.9664(3) 0.0350(4) 0.6071(3) 0.0716(11) Uani 1 1 d .
Cl9 Cl 0.7700(4) 0.0830(3) 0.6107(3) 0.0673(10) 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 0.0033 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'
Mn Mn 0.3368 0.7283 '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
O1 Ni1 O1 180.000(1) 2_666 .
O1 Ni1 O3 80.5(2) 2_666 2_666
O1 Ni1 O3 99.5(2) . 2_666
O1 Ni1 O3 99.5(2) 2_666 .
O1 Ni1 O3 80.5(2) . .
O3 Ni1 O3 180.0(3) 2_666 .
O1 Ni1 N1 82.7(3) 2_666 2_666
O1 Ni1 N1 97.3(3) . 2_666
O3 Ni1 N1 93.6(2) 2_666 2_666
O3 Ni1 N1 86.4(2) . 2_666
O1 Ni1 N1 97.3(3) 2_666 .
O1 Ni1 N1 82.7(3) . .
O3 Ni1 N1 86.4(2) 2_666 .
O3 Ni1 N1 93.6(2) . .
N1 Ni1 N1 180.000(2) 2_666 .
O1 Ni2 N3 95.2(3) . .
O1 Ni2 O6 164.7(2) . .
N3 Ni2 O6 98.7(3) . .
O1 Ni2 O3 82.3(2) . .
N3 Ni2 O3 89.1(3) . .
O6 Ni2 O3 91.6(2) . .
O1 Ni2 O2 91.9(2) . 2_666
N3 Ni2 O2 171.7(3) . 2_666
O6 Ni2 O2 74.8(2) . 2_666
O3 Ni2 O2 96.2(2) . 2_666
O1 Ni2 O4 99.8(2) . .
N3 Ni2 O4 90.7(3) . .
O6 Ni2 O4 86.4(2) . .
O3 Ni2 O4 177.9(2) . .
O2 Ni2 O4 83.8(2) 2_666 .
O1 Ni2 Mn1 128.38(17) . .
N3 Ni2 Mn1 136.1(2) . .
O6 Ni2 Mn1 37.44(16) . .
O3 Ni2 Mn1 92.01(16) . .
O2 Ni2 Mn1 37.54(16) 2_666 .
O4 Ni2 Mn1 86.73(17) . .
O5 Mn1 O6 175.9(3) . .
O5 Mn1 O2 95.7(3) . 2_666
O6 Mn1 O2 82.6(2) . 2_666
O5 Mn1 N5 88.8(3) . .
O6 Mn1 N5 92.1(3) . .
O2 Mn1 N5 167.2(3) 2_666 .
O5 Mn1 O7 89.3(3) . .
O6 Mn1 O7 86.8(3) . .
O2 Mn1 O7 84.4(2) 2_666 .
N5 Mn1 O7 83.7(3) . .
O5 Mn1 Cl1 94.4(2) . .
O6 Mn1 Cl1 89.4(2) . .
O2 Mn1 Cl1 92.56(19) 2_666 .
N5 Mn1 Cl1 99.1(2) . .
O7 Mn1 Cl1 175.44(17) . .
O5 Mn1 Ni2 136.7(2) . .
O6 Mn1 Ni2 41.13(18) . .
O2 Mn1 Ni2 41.70(17) 2_666 .
N5 Mn1 Ni2 131.0(2) . .
O7 Mn1 Ni2 80.82(16) . .
Cl1 Mn1 Ni2 94.65(7) . .
C2 N1 N2 104.5(7) . .
C2 N1 Ni1 125.0(6) . .
N2 N1 Ni1 130.4(6) . .
C3 N2 N1 112.0(7) . .
C3 N2 C10 125.4(7) . .
N1 N2 C10 121.8(7) . .
C22 N3 N4 105.9(7) . .
C22 N3 Ni2 127.7(6) . .
N4 N3 Ni2 125.8(6) . .
C23 N4 N3 110.8(8) . .
C23 N4 C30 127.2(8) . .
N3 N4 C30 122.0(7) . .
C42 N5 N6 106.7(7) . .
C42 N5 Mn1 127.2(6) . .
N6 N5 Mn1 124.6(6) . .
C43 N6 N5 110.0(8) . .
C43 N6 C50 130.3(8) . .
N5 N6 C50 119.7(7) . .
C9 O1 Ni2 123.1(5) . .
C9 O1 Ni1 126.9(5) . .
Ni2 O1 Ni1 100.5(3) . .
C11 O2 Mn1 126.6(5) . 2_666
C11 O2 Ni2 128.0(5) . 2_666
Mn1 O2 Ni2 100.8(2) 2_666 2_666
C29 O3 Ni2 123.0(5) . .
C29 O3 Ni1 119.8(5) . .
Ni2 O3 Ni1 96.0(2) . .
C31 O4 Ni2 117.6(5) . .
C49 O5 Mn1 128.7(6) . .
C51 O6 Mn1 128.0(6) . .
C51 O6 Ni2 126.8(5) . .
Mn1 O6 Ni2 101.4(3) . .
C3 C1 C2 105.4(8) . .
N1 C2 C1 110.2(8) . .
N1 C2 C4 123.6(8) . .
C1 C2 C4 126.2(8) . .
N2 C3 C1 107.9(8) . .
C9 C4 C5 119.6(8) . .
C9 C4 C2 122.8(8) . .
C5 C4 C2 117.6(8) . .
C6 C5 C4 120.5(9) . .
C7 C6 C5 119.1(9) . .
C8 C7 C6 120.6(9) . .
C7 C8 C9 121.5(9) . .
O1 C9 C8 119.6(8) . .
O1 C9 C4 121.8(8) . .
C8 C9 C4 118.7(8) . .
N2 C10 C11 110.4(7) . .
O2 C11 C10 111.2(7) . .
C23 C21 C22 107.4(9) . .
N3 C22 C21 109.2(8) . .
N3 C22 C24 122.3(8) . .
C21 C22 C24 128.2(8) . .
N4 C23 C21 106.7(8) . .
C25 C24 C29 117.9(8) . .
C25 C24 C22 117.4(8) . .
C29 C24 C22 124.7(7) . .
C26 C25 C24 122.4(9) . .
C25 C26 C27 119.9(9) . .
C28 C27 C26 119.3(10) . .
C27 C28 C29 121.6(9) . .
O3 C29 C24 123.0(8) . .
O3 C29 C28 118.2(8) . .
C24 C29 C28 118.7(8) . .
N4 C30 C31 113.8(8) . .
O4 C31 C30 110.1(7) . .
C43 C41 C42 106.1(9) . .
N5 C42 C41 108.6(9) . .
N5 C42 C44 121.2(8) . .
C41 C42 C44 130.2(9) . .
N6 C43 C41 108.6(9) . .
C49 C44 C45 118.7(9) . .
C49 C44 C42 123.0(9) . .
C45 C44 C42 118.2(9) . .
C46 C45 C44 122.7(11) . .
C45 C46 C47 118.5(10) . .
C48 C47 C46 121.0(10) . .
C47 C48 C49 119.9(11) . .
O5 C49 C44 123.9(8) . .
O5 C49 C48 116.8(9) . .
C44 C49 C48 119.3(9) . .
N6 C50 C51 111.4(8) . .
O6 C51 C50 109.2(7) . .
Cl4 C61 Cl5 113.2(7) . .
Cl3 C62 Cl2 110.4(6) . .
Cl7 C63 Cl6 111.2(7) . .
Cl9 C64 Cl8 113.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.030(6) 2_666
Ni1 O1 2.030(6) .
Ni1 O3 2.120(6) 2_666
Ni1 O3 2.120(6) .
Ni1 N1 2.173(7) 2_666
Ni1 N1 2.173(7) .
Ni2 O1 2.014(6) .
Ni2 N3 2.022(7) .
Ni2 O6 2.043(6) .
Ni2 O3 2.061(6) .
Ni2 O2 2.062(6) 2_666
Ni2 O4 2.121(6) .
Ni2 Mn1 3.0447(17) .
Ni1 Ni2 3.1089(11) .
Mn1 O5 1.872(6) .
Mn1 O6 1.888(6) .
Mn1 O2 1.889(6) 2_666
Mn1 N5 1.977(7) .
Mn1 O7 2.344(6) .
Mn1 Cl1 2.609(3) .
N1 C2 1.354(11) .
N1 N2 1.360(10) .
N2 C3 1.331(12) .
N2 C10 1.464(11) .
N3 C22 1.333(12) .
N3 N4 1.360(10) .
N4 C23 1.345(12) .
N4 C30 1.465(12) .
N5 C42 1.362(12) .
N5 N6 1.374(10) .
N6 C43 1.358(13) .
N6 C50 1.443(13) .
O1 C9 1.338(10) .
O2 C11 1.411(10) .
O2 Mn1 1.889(6) 2_666
O2 Ni2 2.062(6) 2_666
O3 C29 1.355(10) .
O4 C31 1.439(11) .
O5 C49 1.341(11) .
O6 C51 1.410(10) .
C1 C3 1.365(14) .
C1 C2 1.401(12) .
C2 C4 1.482(12) .
C4 C9 1.402(12) .
C4 C5 1.409(13) .
C5 C6 1.390(15) .
C6 C7 1.389(14) .
C7 C8 1.371(13) .
C8 C9 1.390(13) .
C10 C11 1.539(12) .
C21 C23 1.349(15) .
C21 C22 1.383(13) .
C22 C24 1.475(13) .
C24 C25 1.405(12) .
C24 C29 1.405(12) .
C25 C26 1.362(15) .
C26 C27 1.395(15) .
C27 C28 1.368(13) .
C28 C29 1.413(12) .
C30 C31 1.494(13) .
C41 C43 1.367(15) .
C41 C42 1.425(13) .
C42 C44 1.450(14) .
C44 C49 1.395(14) .
C44 C45 1.406(14) .
C45 C46 1.364(16) .
C46 C47 1.400(18) .
C47 C48 1.385(15) .
C48 C49 1.420(14) .
C50 C51 1.528(13) .
C61 Cl4 1.719(13) .
C61 Cl5 1.739(13) .
C62 Cl3 1.742(12) .
C62 Cl2 1.768(11) .
C63 Cl7 1.717(16) .
C63 Cl6 1.802(15) .
C64 Cl9 1.735(13) .
C64 Cl8 1.766(12) .
