#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:09:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178803 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/57/4105723.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_4105723
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 H66 Br2 Mn2 N12 Ni3 O14, 8(C H2 Cl2)'
_chemical_formula_sum            'C74 H82 Br2 Cl16 Mn2 N12 Ni3 O14'
_chemical_formula_weight         2376.55
_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                91.803(5)
_cell_angle_beta                 112.666(5)
_cell_angle_gamma                105.470(5)
_cell_formula_units_Z            1
_cell_length_a                   13.2372(8)
_cell_length_b                   13.2997(9)
_cell_length_c                   14.6782(9)
_cell_measurement_reflns_used    24303
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      1.75
_cell_volume                     2271.8(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0427
_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       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24303
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.6293
_exptl_absorpt_correction_T_min  0.2962
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       block
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.937
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0550
_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)+(0.0867P)²+6.4207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                6946
_reflns_number_total             8589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108740c_si_002_1.cif
_cod_data_source_block           ad40-2x8CH2Cl2
_cod_original_cell_volume        2271.8(2)
_cod_database_code               4105723
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 0.01726(19) Uani 1 2 d S
Ni2 Ni 0.72106(5) 0.53379(5) 0.69413(4) 0.01850(15) Uani 1 1 d .
Mn1 Mn 0.78909(6) 0.74032(6) 0.82981(5) 0.02064(17) Uani 1 1 d .
Br1 Br 0.88710(5) 0.66087(5) 1.00454(5) 0.04191(17) Uani 1 1 d .
N1 N 0.5453(3) 0.3841(3) 0.4268(3) 0.0190(8) Uani 1 1 d .
N2 N 0.5637(3) 0.3845(3) 0.3418(3) 0.0202(8) Uani 1 1 d .
N3 N 0.8036(3) 0.4609(3) 0.6352(3) 0.0219(8) Uani 1 1 d .
N4 N 0.8383(3) 0.3759(3) 0.6651(3) 0.0258(9) Uani 1 1 d .
N5 N 0.9179(3) 0.8733(3) 0.8620(3) 0.0236(8) Uani 1 1 d .
N6 N 1.0199(3) 0.8807(3) 0.8566(3) 0.0261(9) Uani 1 1 d .
O1 O 0.5641(3) 0.4294(2) 0.6206(2) 0.0199(7) Uani 1 1 d .
O2 O 0.3373(3) 0.3837(3) 0.2256(2) 0.0209(7) Uani 1 1 d .
O3 O 0.6698(3) 0.6036(3) 0.5679(2) 0.0202(7) Uani 1 1 d .
O4 O 0.7774(3) 0.4637(3) 0.8256(3) 0.0254(7) Uani 1 1 d D
O5 O 0.7169(3) 0.8124(3) 0.8837(3) 0.0269(7) Uani 1 1 d .
O6 O 0.8564(3) 0.6656(3) 0.7704(2) 0.0228(7) Uani 1 1 d .
O7 O 0.7105(3) 0.7950(3) 0.6749(3) 0.0255(7) Uani 1 1 d D
C1 C 0.5840(4) 0.2350(4) 0.3933(4) 0.0273(11) Uani 1 1 d .
H1 H 0.5964 0.1693 0.3985 0.080 Uiso 1 1 calc R
C2 C 0.5587(4) 0.2925(4) 0.4589(3) 0.0207(9) Uani 1 1 d .
C3 C 0.5867(4) 0.2957(4) 0.3195(4) 0.0266(10) Uani 1 1 d .
H3 H 0.6015 0.2790 0.2648 0.080 Uiso 1 1 calc R
C4 C 0.5434(4) 0.2573(4) 0.5483(4) 0.0212(9) Uani 1 1 d .
C5 C 0.5255(4) 0.1490(4) 0.5582(4) 0.0266(10) Uani 1 1 d .
H5 H 0.5226 0.1025 0.5080 0.080 Uiso 1 1 calc R
C6 C 0.5121(5) 0.1113(4) 0.6405(4) 0.0330(12) Uani 1 1 d .
H6 H 0.5010 0.0400 0.6457 0.080 Uiso 1 1 calc R
C7 C 0.5151(4) 0.1793(4) 0.7150(4) 0.0278(11) Uani 1 1 d .
H7 H 0.5050 0.1535 0.7701 0.080 Uiso 1 1 calc R
C8 C 0.5332(4) 0.2859(4) 0.7083(3) 0.0227(10) Uani 1 1 d .
H8 H 0.5362 0.3312 0.7595 0.080 Uiso 1 1 calc R
C9 C 0.5472(4) 0.3261(4) 0.6255(3) 0.0193(9) Uani 1 1 d .
C10 C 0.5426(4) 0.4629(4) 0.2760(3) 0.0218(10) Uani 1 1 d .
H10A H 0.6004 0.4799 0.2490 0.080 Uiso 1 1 calc R
H10B H 0.5484 0.5270 0.3138 0.080 Uiso 1 1 calc R
C11 C 0.4230(4) 0.4219(4) 0.1902(3) 0.0219(10) Uani 1 1 d .
H11A H 0.4069 0.4784 0.1523 0.080 Uiso 1 1 calc R
H11B H 0.4219 0.3657 0.1457 0.080 Uiso 1 1 calc R
C21 C 0.8632(4) 0.3997(4) 0.5270(4) 0.0298(11) Uani 1 1 d .
H21 H 0.8811 0.3923 0.4722 0.080 Uiso 1 1 calc R
C22 C 0.8192(4) 0.4770(4) 0.5512(4) 0.0228(10) Uani 1 1 d .
C23 C 0.8741(4) 0.3377(4) 0.6007(4) 0.0301(11) Uani 1 1 d .
H23 H 0.9013 0.2796 0.6055 0.080 Uiso 1 1 calc R
C24 C 0.7986(4) 0.5665(4) 0.4990(4) 0.0222(10) Uani 1 1 d .
C25 C 0.8507(4) 0.5943(4) 0.4320(4) 0.0268(11) Uani 1 1 d .
H25 H 0.8944 0.5542 0.4220 0.080 Uiso 1 1 calc R
C26 C 0.8395(5) 0.6784(4) 0.3807(4) 0.0318(12) Uani 1 1 d .
H26 H 0.8739 0.6938 0.3362 0.080 Uiso 1 1 calc R
C27 C 0.7763(4) 0.7397(4) 0.3963(4) 0.0288(11) Uani 1 1 d .
H27 H 0.7693 0.7976 0.3631 0.080 Uiso 1 1 calc R
C28 C 0.7235(4) 0.7148(4) 0.4615(4) 0.0227(10) Uani 1 1 d .
H28 H 0.6824 0.7573 0.4724 0.080 Uiso 1 1 calc R
C29 C 0.7304(4) 0.6277(4) 0.5110(3) 0.0203(9) Uani 1 1 d .
C30 C 0.8338(5) 0.3349(4) 0.7558(4) 0.0293(11) Uani 1 1 d .
H30A H 0.8838 0.2905 0.7761 0.080 Uiso 1 1 calc R
H30B H 0.7561 0.2912 0.7405 0.080 Uiso 1 1 calc R
C31 C 0.8695(4) 0.4206(4) 0.8414(4) 0.0297(11) Uani 1 1 d .
H31A H 0.8885 0.3918 0.9037 0.080 Uiso 1 1 calc R
H31B H 0.9370 0.4756 0.8458 0.080 Uiso 1 1 calc R
C41 C 1.0184(4) 1.0436(4) 0.8831(4) 0.0290(11) Uani 1 1 d .
H41 H 1.0396 1.1169 0.8935 0.080 Uiso 1 1 calc R
C42 C 0.9156(4) 0.9736(4) 0.8776(3) 0.0248(10) Uani 1 1 d .
C43 C 1.0810(4) 0.9826(4) 0.8699(4) 0.0298(11) Uani 1 1 d .
H43 H 1.1538 1.0073 0.8701 0.080 Uiso 1 1 calc R
C44 C 0.8173(4) 0.9956(4) 0.8878(4) 0.0253(10) Uani 1 1 d .
C45 C 0.8188(5) 1.1011(4) 0.9000(4) 0.0311(12) Uani 1 1 d .
H45 H 0.8790 1.1542 0.8970 0.080 Uiso 1 1 calc R
C46 C 0.7324(5) 1.1278(4) 0.9166(4) 0.0337(12) Uani 1 1 d .
H46 H 0.7342 1.1980 0.9237 0.080 Uiso 1 1 calc R
C47 C 0.6434(5) 1.0490(4) 0.9224(4) 0.0347(12) Uani 1 1 d .
H47 H 0.5861 1.0667 0.9350 0.080 Uiso 1 1 calc R
C48 C 0.6393(4) 0.9444(4) 0.9097(4) 0.0303(11) Uani 1 1 d .
H48 H 0.5783 0.8923 0.9128 0.080 Uiso 1 1 calc R
C49 C 0.7253(4) 0.9154(4) 0.8924(3) 0.0244(10) Uani 1 1 d .
C50 C 1.0482(4) 0.7858(4) 0.8377(4) 0.0285(11) Uani 1 1 d .
H50A H 1.0619 0.7499 0.8958 0.080 Uiso 1 1 calc R
H50B H 1.1181 0.8052 0.8266 0.080 Uiso 1 1 calc R
C51 C 0.9516(4) 0.7117(4) 0.7472(4) 0.0266(11) Uani 1 1 d .
H51A H 0.9287 0.7505 0.6918 0.080 Uiso 1 1 calc R
H51B H 0.9780 0.6567 0.7276 0.080 Uiso 1 1 calc R
C61 C 0.2326(7) 0.5846(6) 0.9153(6) 0.0573(18) Uani 1 1 d .
H61A H 0.1821 0.6042 0.9411 0.080 Uiso 1 1 calc R
H61B H 0.2567 0.5283 0.9494 0.080 Uiso 1 1 calc R
C62 C 0.2954(5) 0.2686(5) 0.9015(5) 0.0422(14) Uani 1 1 d .
H62A H 0.2195 0.2658 0.8535 0.080 Uiso 1 1 calc R
H62B H 0.2902 0.2555 0.9645 0.080 Uiso 1 1 calc R
C63 C 0.2228(6) 0.9334(6) 0.6552(6) 0.0516(17) Uani 1 1 d .
H63A H 0.1985 0.9935 0.6665 0.080 Uiso 1 1 calc R
H63B H 0.2563 0.9475 0.6069 0.080 Uiso 1 1 calc R
C64 C 0.8650(5) -0.0186(5) 0.6183(5) 0.0396(14) Uani 1 1 d .
H64A H 0.8804 -0.0529 0.6775 0.080 Uiso 1 1 calc R
H64B H 0.8342 -0.0727 0.5606 0.080 Uiso 1 1 calc R
Cl2 Cl 0.38920(18) 0.39466(14) 0.91793(14) 0.0590(5) Uani 1 1 d .
Cl3 Cl 0.33857(13) 0.16848(13) 0.85964(12) 0.0433(3) Uani 1 1 d .
Cl4 Cl 0.3514(2) 0.6916(2) 0.9410(2) 0.0980(9) Uani 1 1 d .
Cl5 Cl 0.1566(2) 0.5381(2) 0.78710(16) 0.0831(7) Uani 1 1 d .
Cl6 Cl 0.32718(15) 0.91879(14) 0.76774(14) 0.0566(5) Uani 1 1 d .
Cl7 Cl 0.10292(15) 0.82081(15) 0.60624(13) 0.0556(4) Uani 1 1 d .
Cl8 Cl 0.99334(15) 0.07007(14) 0.62528(15) 0.0561(4) Uani 1 1 d .
Cl9 Cl 0.76268(14) 0.04799(14) 0.60886(15) 0.0564(5) Uani 1 1 d .
H4 H 0.802(4) 0.512(3) 0.872(3) 0.022(14) Uiso 1 1 d D
H7A H 0.678(5) 0.741(3) 0.636(4) 0.05(2) Uiso 1 1 d D
H7B H 0.658(3) 0.816(4) 0.673(4) 0.023(15) Uiso 1 1 d 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'
Br Br -0.2901 2.4595 '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 180.00(13) 2_666 .
O1 Ni1 O3 80.30(12) 2_666 2_666
O1 Ni1 O3 99.70(12) . 2_666
O1 Ni1 O3 99.70(12) 2_666 .
O1 Ni1 O3 80.30(12) . .
O3 Ni1 O3 180.00(13) 2_666 .
O1 Ni1 N1 97.14(13) 2_666 .
O1 Ni1 N1 82.86(13) . .
O3 Ni1 N1 85.69(13) 2_666 .
O3 Ni1 N1 94.31(13) . .
O1 Ni1 N1 82.86(13) 2_666 2_666
O1 Ni1 N1 97.14(13) . 2_666
O3 Ni1 N1 94.31(13) 2_666 2_666
O3 Ni1 N1 85.69(13) . 2_666
N1 Ni1 N1 180.000(1) . 2_666
O1 Ni2 N3 96.08(15) . .
O1 Ni2 O6 165.02(13) . .
N3 Ni2 O6 97.62(15) . .
O1 Ni2 O3 82.09(13) . .
N3 Ni2 O3 89.48(14) . .
O6 Ni2 O3 92.00(13) . .
O1 Ni2 O2 92.15(13) . 2_666
N3 Ni2 O2 170.54(14) . 2_666
O6 Ni2 O2 74.75(13) . 2_666
O3 Ni2 O2 96.29(13) . 2_666
O1 Ni2 O4 99.01(13) . .
N3 Ni2 O4 90.21(15) . .
O6 Ni2 O4 86.98(14) . .
O3 Ni2 O4 178.88(13) . .
O2 Ni2 O4 83.88(13) 2_666 .
O1 Ni2 Mn1 128.66(10) . .
N3 Ni2 Mn1 134.99(11) . .
O6 Ni2 Mn1 37.37(9) . .
O3 Ni2 Mn1 91.94(9) . .
O2 Ni2 Mn1 37.62(9) 2_666 .
O4 Ni2 Mn1 87.52(10) . .
O5 Mn1 O6 177.59(15) . .
O5 Mn1 O2 95.55(15) . 2_666
O6 Mn1 O2 82.74(14) . 2_666
O5 Mn1 N5 89.22(17) . .
O6 Mn1 N5 92.19(16) . .
O2 Mn1 N5 169.38(15) 2_666 .
O5 Mn1 O7 91.64(15) . .
O6 Mn1 O7 86.54(14) . .
O2 Mn1 O7 85.26(13) 2_666 .
N5 Mn1 O7 85.12(14) . .
O5 Mn1 Br1 93.63(11) . .
O6 Mn1 Br1 88.15(10) . .
O2 Mn1 Br1 92.70(10) 2_666 .
N5 Mn1 Br1 96.47(11) . .
O7 Mn1 Br1 174.51(10) . .
O5 Mn1 Ni2 136.89(11) . .
O6 Mn1 Ni2 41.22(10) . .
O2 Mn1 Ni2 41.80(10) 2_666 .
N5 Mn1 Ni2 131.64(13) . .
O7 Mn1 Ni2 80.77(9) . .
Br1 Mn1 Ni2 94.31(3) . .
C2 N1 N2 105.1(4) . .
C2 N1 Ni1 125.0(3) . .
N2 N1 Ni1 129.8(3) . .
C3 N2 N1 111.7(4) . .
C3 N2 C10 124.7(4) . .
N1 N2 C10 122.9(4) . .
C22 N3 N4 106.5(4) . .
C22 N3 Ni2 126.8(3) . .
N4 N3 Ni2 126.1(3) . .
C23 N4 N3 110.7(4) . .
C23 N4 C30 127.5(4) . .
N3 N4 C30 121.8(4) . .
C42 N5 N6 106.5(4) . .
C42 N5 Mn1 127.5(3) . .
N6 N5 Mn1 125.3(3) . .
C43 N6 N5 110.1(4) . .
C43 N6 C50 129.6(4) . .
N5 N6 C50 120.3(4) . .
C9 O1 Ni2 120.5(3) . .
C9 O1 Ni1 128.5(3) . .
Ni2 O1 Ni1 100.74(14) . .
C11 O2 Mn1 126.5(3) . 2_666
C11 O2 Ni2 129.1(3) . 2_666
Mn1 O2 Ni2 100.58(14) 2_666 2_666
C29 O3 Ni2 123.9(3) . .
C29 O3 Ni1 118.4(3) . .
Ni2 O3 Ni1 96.40(13) . .
C31 O4 Ni2 117.1(3) . .
C49 O5 Mn1 129.8(3) . .
C51 O6 Mn1 125.3(3) . .
C51 O6 Ni2 127.3(3) . .
Mn1 O6 Ni2 101.41(14) . .
C3 C1 C2 105.7(4) . .
N1 C2 C1 110.5(4) . .
N1 C2 C4 124.0(4) . .
C1 C2 C4 125.5(4) . .
N2 C3 C1 106.9(4) . .
C9 C4 C5 118.0(4) . .
C9 C4 C2 123.4(4) . .
C5 C4 C2 118.6(4) . .
C6 C5 C4 121.5(5) . .
C5 C6 C7 119.9(5) . .
C6 C7 C8 120.3(5) . .
C7 C8 C9 120.8(5) . .
O1 C9 C8 119.6(4) . .
O1 C9 C4 120.9(4) . .
C8 C9 C4 119.5(4) . .
N2 C10 C11 110.8(4) . .
O2 C11 C10 111.6(4) . .
C23 C21 C22 105.6(5) . .
N3 C22 C21 109.5(4) . .
N3 C22 C24 123.2(4) . .
C21 C22 C24 127.2(5) . .
N4 C23 C21 107.8(5) . .
C25 C24 C29 117.4(4) . .
C25 C24 C22 117.7(4) . .
C29 C24 C22 124.9(4) . .
C26 C25 C24 122.7(5) . .
C25 C26 C27 119.1(5) . .
C26 C27 C28 120.0(5) . .
C27 C28 C29 121.5(5) . .
O3 C29 C28 118.4(4) . .
O3 C29 C24 122.4(4) . .
C28 C29 C24 119.2(4) . .
N4 C30 C31 113.1(4) . .
O4 C31 C30 109.1(4) . .
C43 C41 C42 106.1(5) . .
N5 C42 C41 108.8(5) . .
N5 C42 C44 121.5(4) . .
C41 C42 C44 129.7(5) . .
N6 C43 C41 108.5(5) . .
C45 C44 C49 119.0(5) . .
C45 C44 C42 118.4(5) . .
C49 C44 C42 122.5(5) . .
C46 C45 C44 121.3(5) . .
C45 C46 C47 119.5(5) . .
C48 C47 C46 120.4(5) . .
C47 C48 C49 121.2(5) . .
O5 C49 C48 117.6(5) . .
O5 C49 C44 123.7(5) . .
C48 C49 C44 118.7(5) . .
N6 C50 C51 111.1(4) . .
O6 C51 C50 109.8(4) . .
Cl4 C61 Cl5 112.5(4) . .
Cl2 C62 Cl3 113.0(3) . .
Cl7 C63 Cl6 112.0(4) . .
Cl8 C64 Cl9 110.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.026(3) 2_666
Ni1 O1 2.026(3) .
Ni1 O3 2.116(3) 2_666
Ni1 O3 2.116(3) .
Ni1 N1 2.186(4) .
Ni1 N1 2.186(4) 2_666
Ni2 O1 2.012(3) .
Ni2 N3 2.030(4) .
Ni2 O6 2.047(3) .
Ni2 O3 2.056(3) .
Ni2 O2 2.065(3) 2_666
Ni2 O4 2.127(3) .
Ni2 Mn1 3.0457(10) .
Ni1 Ni2 3.1106(6) .
Mn1 O5 1.866(4) .
Mn1 O6 1.886(3) .
Mn1 O2 1.891(3) 2_666
Mn1 N5 1.994(4) .
Mn1 O7 2.337(4) .
Mn1 Br1 2.7775(9) .
N1 C2 1.350(6) .
N1 N2 1.361(5) .
N2 C3 1.356(6) .
N2 C10 1.452(6) .
N3 C22 1.341(6) .
N3 N4 1.354(6) .
N4 C23 1.348(7) .
N4 C30 1.471(7) .
N5 C42 1.357(7) .
N5 N6 1.361(6) .
N6 C43 1.343(7) .
N6 C50 1.456(7) .
O1 C9 1.341(6) .
O2 C11 1.407(6) .
O2 Mn1 1.891(3) 2_666
O2 Ni2 2.065(3) 2_666
O3 C29 1.357(6) .
O4 C31 1.425(6) .
O5 C49 1.342(6) .
O6 C51 1.418(6) .
C1 C3 1.377(7) .
C1 C2 1.401(7) .
C2 C4 1.475(7) .
C4 C9 1.411(7) .
C4 C5 1.417(7) .
C5 C6 1.378(7) .
C6 C7 1.379(8) .
C7 C8 1.386(7) .
C8 C9 1.400(7) .
C10 C11 1.533(6) .
C21 C23 1.368(8) .
C21 C22 1.406(7) .
C22 C24 1.465(7) .
C24 C25 1.410(7) .
C24 C29 1.419(7) .
C25 C26 1.377(7) .
C26 C27 1.384(8) .
C27 C28 1.389(7) .
C28 C29 1.392(7) .
C30 C31 1.506(8) .
C41 C43 1.362(8) .
C41 C42 1.400(7) .
C42 C44 1.467(7) .
C44 C45 1.403(7) .
C44 C49 1.414(7) .
C45 C46 1.384(8) .
C46 C47 1.386(9) .
C47 C48 1.382(8) .
C48 C49 1.400(7) .
C50 C51 1.519(7) .
C61 Cl4 1.719(8) .
C61 Cl5 1.753(8) .
C62 Cl2 1.745(6) .
C62 Cl3 1.762(6) .
C63 Cl7 1.750(7) .
C63 Cl6 1.756(7) .
C64 Cl8 1.754(6) .
C64 Cl9 1.773(7) .
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
O4 H4 Br1 0.82(2) 2.42(2) 3.238(4) 175(5)
O7 H7A O3 0.81(2) 2.01(4) 2.757(5) 154(7)
