#------------------------------------------------------------------------------
#$Date: 2019-06-20 13:00:26 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216228 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551617.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_1551617
loop_
_publ_author_name
'YOSHITAKE, Megumi'
'YONEDA, Ko'
'YAMADA, Yasunori'
'KOIKAWA, Masayuki'
_publ_section_title
;
 Synthesis and Crystal Structure of a Tetranuclear Mn(III)-Ni(II)
 Heterometal Complex of
 N-(2-oxymethylphenyl)salicylideneimine
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              1
_journal_paper_doi               10.2116/xraystruct.32.1
_journal_volume                  32
_journal_year                    2016
_chemical_formula_moiety         'C31 H29 Mn N2 Ni O7'
_chemical_formula_sum            'C31 H29 Mn N2 Ni O7'
_chemical_formula_weight         655.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.505(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.638(2)
_cell_length_b                   11.483(2)
_cell_length_c                   23.538(4)
_cell_measurement_reflns_used    7727
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_cell_volume                     2862.1(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22498
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.038
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1352.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0283P)²+3.2590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                5134
_reflns_number_total             6514
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            32_1_1.txt
_cod_data_source_block           MnNi_L1-H_OAc
_cod_database_code               1551617
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.48629(5) 0.13921(4) 0.01078(2) 0.01439(13) Uani 1 4 d .
Mn1 Mn 0.50984(6) -0.01556(5) 0.11049(2) 0.01515(15) Uani 1 4 d .
O1 O 0.5968(2) -0.0058(2) 0.04238(10) 0.0144(5) Uani 1 4 d .
O2 O 0.4183(3) -0.0335(2) 0.17386(11) 0.0201(6) Uani 1 4 d .
O3 O 0.3844(2) 0.0829(2) 0.07189(10) 0.0153(5) Uani 1 4 d .
O4 O 0.5816(2) 0.1671(2) -0.05636(10) 0.0151(5) Uani 1 4 d .
O5 O 0.6155(2) 0.1359(2) 0.14443(10) 0.0195(6) Uani 1 4 d .
O6 O 0.5953(2) 0.2489(2) 0.06627(11) 0.0186(6) Uani 1 4 d .
O7 O 0.8038(3) -0.4071(3) 0.24016(13) 0.0411(8) Uani 1 4 d .
N1 N 0.6463(3) -0.1212(3) 0.14548(12) 0.0160(7) Uani 1 4 d .
N2 N 0.3667(3) 0.2725(3) -0.01156(12) 0.0157(7) Uani 1 4 d .
C1 C 0.7298(3) 0.0123(3) 0.04180(15) 0.0175(8) Uani 1 4 d .
C2 C 0.8135(4) -0.0458(3) 0.08837(16) 0.0163(8) Uani 1 4 d .
C3 C 0.9424(4) -0.0326(3) 0.08300(18) 0.0233(9) Uani 1 4 d .
C4 C 1.0338(4) -0.0761(4) 0.12329(19) 0.0304(10) Uani 1 4 d .
C5 C 0.9966(4) -0.1339(4) 0.17030(19) 0.0311(10) Uani 1 4 d .
C6 C 0.8704(4) -0.1467(4) 0.17712(18) 0.0288(10) Uani 1 4 d .
C7 C 0.7769(4) -0.1060(3) 0.13586(16) 0.0184(8) Uani 1 4 d .
C8 C 0.6168(4) -0.2080(3) 0.17703(15) 0.0188(8) Uani 1 4 d .
C9 C 0.5026(4) -0.2214(3) 0.20302(15) 0.0179(8) Uani 1 4 d .
C10 C 0.4846(4) -0.3239(4) 0.23482(16) 0.0243(9) Uani 1 4 d .
C11 C 0.3834(4) -0.3360(4) 0.26604(16) 0.0271(10) Uani 1 4 d .
C12 C 0.2969(4) -0.2455(4) 0.26707(17) 0.0284(10) Uani 1 4 d .
C13 C 0.3115(4) -0.1436(4) 0.23762(16) 0.0249(9) Uani 1 4 d .
C14 C 0.4118(4) -0.1311(4) 0.20344(15) 0.0203(8) Uani 1 4 d .
C15 C 0.3166(4) 0.1701(3) 0.09951(15) 0.0189(8) Uani 1 4 d .
C16 C 0.2166(4) 0.2276(3) 0.05873(16) 0.0181(8) Uani 1 4 d .
C17 C 0.0938(4) 0.2362(3) 0.07455(17) 0.0239(9) Uani 1 4 d .
C18 C -0.0015(4) 0.2908(4) 0.04046(18) 0.0288(10) Uani 1 4 d .
C19 C 0.0239(4) 0.3374(4) -0.01157(19) 0.0293(10) Uani 1 4 d .
C20 C 0.1447(4) 0.3298(3) -0.02841(17) 0.0241(9) Uani 1 4 d .
C21 C 0.2418(4) 0.2778(3) 0.00661(16) 0.0205(9) Uani 1 4 d .
C22 C 0.4073(4) 0.3615(3) -0.03800(15) 0.0197(8) Uani 1 4 d .
C23 C 0.5239(4) 0.3707(3) -0.06408(15) 0.0184(8) Uani 1 4 d .
C24 C 0.5544(4) 0.4812(3) -0.08541(16) 0.0243(9) Uani 1 4 d .
C25 C 0.6604(4) 0.4994(3) -0.11304(17) 0.0260(10) Uani 1 4 d .
C26 C 0.7410(4) 0.4058(3) -0.11977(16) 0.0232(9) Uani 1 4 d .
C27 C 0.7146(4) 0.2966(3) -0.09996(16) 0.0196(8) Uani 1 4 d .
C28 C 0.6051(4) 0.2751(3) -0.07265(15) 0.0173(8) Uani 1 4 d .
C29 C 0.6360(4) 0.2281(3) 0.11748(16) 0.0183(8) Uani 1 4 d .
C30 C 0.7159(4) 0.3200(4) 0.14925(18) 0.0313(10) Uani 1 4 d .
C31 C 0.9085(5) -0.4398(4) 0.2110(2) 0.0442(13) Uani 1 4 d .
H1A H 0.74615 0.09716 0.04392 0.0211 Uiso 1 4 calc R
H1B H 0.75484 -0.01522 0.00466 0.0211 Uiso 1 4 calc R
H3A H 0.96816 0.00731 0.05072 0.0280 Uiso 1 4 calc R
H4A H 1.12091 -0.06631 0.11864 0.0364 Uiso 1 4 calc R
H5A H 1.05841 -0.16484 0.19805 0.0373 Uiso 1 4 calc R
H6A H 0.84614 -0.18393 0.21043 0.0345 Uiso 1 4 calc R
H7 H 0.8275 -0.39636 0.27485 0.0493 Uiso 1 4 calc R
H8A H 0.67761 -0.26835 0.18334 0.0226 Uiso 1 4 calc R
H10A H 0.54412 -0.3855 0.23443 0.0292 Uiso 1 4 calc R
H11A H 0.3724 -0.40559 0.28683 0.0325 Uiso 1 4 calc R
H12A H 0.22623 -0.25423 0.28852 0.0341 Uiso 1 4 calc R
H13A H 0.2534 -0.08148 0.24042 0.0299 Uiso 1 4 calc R
H15A H 0.37654 0.22999 0.11582 0.0227 Uiso 1 4 calc R
H15B H 0.27595 0.13419 0.13133 0.0227 Uiso 1 4 calc R
H17A H 0.07518 0.20342 0.10985 0.0286 Uiso 1 4 calc R
H18A H -0.08394 0.29629 0.05259 0.0346 Uiso 1 4 calc R
H19A H -0.04125 0.37434 -0.0355 0.0351 Uiso 1 4 calc R
H20A H 0.16165 0.36052 -0.06437 0.0289 Uiso 1 4 calc R
H22A H 0.35432 0.42822 -0.04052 0.0237 Uiso 1 4 calc R
H24A H 0.49955 0.54496 -0.08044 0.0291 Uiso 1 4 calc R
H25A H 0.6785 0.57428 -0.12732 0.0312 Uiso 1 4 calc R
H26A H 0.81542 0.41755 -0.13833 0.0278 Uiso 1 4 calc R
H27A H 0.77149 0.2345 -0.10487 0.0235 Uiso 1 4 calc R
H30A H 0.72515 0.38683 0.1241 0.0376 Uiso 1 4 calc R
H30B H 0.67502 0.34514 0.18276 0.0376 Uiso 1 4 calc R
H30C H 0.79937 0.28773 0.16153 0.0376 Uiso 1 4 calc R
H31A H 0.98443 -0.4001 0.22816 0.0530 Uiso 1 4 calc R
H31B H 0.89301 -0.41773 0.17074 0.0530 Uiso 1 4 calc R
H31C H 0.92065 -0.52426 0.21398 0.0530 Uiso 1 4 calc R
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O1 79.98(9) yes . 3_655
O1 Ni1 O3 79.30(10) yes . .
O1 Ni1 O4 95.58(10) yes . .
O1 Ni1 O6 89.90(9) yes . .
O1 Ni1 N2 172.80(11) yes . .
O1 Ni1 O3 88.08(10) yes 3_655 .
O1 Ni1 O4 82.09(10) yes 3_655 .
O1 Ni1 O6 169.45(10) yes 3_655 .
O1 Ni1 N2 100.19(11) yes 3_655 .
O3 Ni1 O4 169.61(10) yes . .
O3 Ni1 O6 93.00(10) yes . .
O3 Ni1 N2 93.51(11) yes . .
O4 Ni1 O6 96.05(10) yes . .
O4 Ni1 N2 91.57(11) yes . .
O6 Ni1 N2 90.22(11) yes . .
O1 Mn1 O2 175.86(11) yes . .
O1 Mn1 O3 86.52(10) yes . .
O1 Mn1 O4 78.23(9) yes . 3_655
O1 Mn1 O5 89.24(10) yes . .
O1 Mn1 N1 89.45(11) yes . .
O2 Mn1 O3 92.93(11) yes . .
O2 Mn1 O4 97.64(10) yes . 3_655
O2 Mn1 O5 94.87(10) yes . .
O2 Mn1 N1 91.01(12) yes . .
O3 Mn1 O4 86.89(9) yes . 3_655
O3 Mn1 O5 90.81(10) yes . .
O3 Mn1 N1 175.81(12) yes . .
O4 Mn1 O5 167.37(9) yes 3_655 .
O4 Mn1 N1 91.18(10) yes 3_655 .
O5 Mn1 N1 90.27(11) yes . .
Ni1 O1 Ni1 100.02(10) yes . 3_655
Ni1 O1 Mn1 92.45(10) yes . .
Ni1 O1 C1 113.3(2) yes . .
Ni1 O1 Mn1 104.05(11) yes 3_655 .
Ni1 O1 C1 117.2(2) yes 3_655 .
Mn1 O1 C1 124.7(2) yes . .
Mn1 O2 C14 124.7(2) yes . .
Ni1 O3 Mn1 97.59(11) yes . .
Ni1 O3 C15 115.8(2) yes . .
Mn1 O3 C15 124.0(2) yes . .
Ni1 O4 Mn1 95.57(10) yes . 3_655
Ni1 O4 C28 120.4(2) yes . .
Mn1 O4 C28 128.6(2) yes 3_655 .
Mn1 O5 C29 126.3(2) yes . .
Ni1 O6 C29 127.0(2) yes . .
Mn1 N1 C7 122.2(2) yes . .
Mn1 N1 C8 119.6(3) yes . .
C7 N1 C8 118.2(3) yes . .
Ni1 N2 C21 122.1(2) yes . .
Ni1 N2 C22 119.4(3) yes . .
C21 N2 C22 118.1(3) yes . .
O1 C1 C2 116.5(3) yes . .
C1 C2 C3 113.9(3) yes . .
C1 C2 C7 127.7(3) yes . .
C3 C2 C7 118.4(3) yes . .
C2 C3 C4 122.0(4) yes . .
C3 C4 C5 119.1(4) yes . .
C4 C5 C6 120.2(4) yes . .
C5 C6 C7 121.3(4) yes . .
N1 C7 C2 122.1(3) yes . .
N1 C7 C6 118.8(3) yes . .
C2 C7 C6 118.9(4) yes . .
N1 C8 C9 126.4(3) yes . .
C8 C9 C10 118.8(3) yes . .
C8 C9 C14 122.3(3) yes . .
C10 C9 C14 118.5(4) yes . .
C9 C10 C11 121.4(4) yes . .
C10 C11 C12 119.4(4) yes . .
C11 C12 C13 121.3(4) yes . .
C12 C13 C14 120.2(4) yes . .
O2 C14 C9 123.1(3) yes . .
O2 C14 C13 117.9(4) yes . .
C9 C14 C13 119.0(4) yes . .
O3 C15 C16 111.9(3) yes . .
C15 C16 C17 118.7(3) yes . .
C15 C16 C21 123.4(3) yes . .
C17 C16 C21 117.8(3) yes . .
C16 C17 C18 122.0(4) yes . .
C17 C18 C19 119.6(4) yes . .
C18 C19 C20 119.6(4) yes . .
C19 C20 C21 120.9(4) yes . .
N2 C21 C16 120.2(3) yes . .
N2 C21 C20 119.8(3) yes . .
C16 C21 C20 120.0(4) yes . .
N2 C22 C23 127.2(4) yes . .
C22 C23 C24 117.0(3) yes . .
C22 C23 C28 124.3(3) yes . .
C24 C23 C28 118.6(4) yes . .
C23 C24 C25 122.1(4) yes . .
C24 C25 C26 118.7(4) yes . .
C25 C26 C27 121.1(4) yes . .
C26 C27 C28 121.4(4) yes . .
O4 C28 C23 123.0(3) yes . .
O4 C28 C27 118.9(3) yes . .
C23 C28 C27 118.0(3) yes . .
O5 C29 O6 125.2(3) yes . .
O5 C29 C30 117.0(3) yes . .
O6 C29 C30 117.8(3) yes . .
C31 O7 H7 109.467 no . .
O1 C1 H1A 108.165 no . .
O1 C1 H1B 108.174 no . .
C2 C1 H1A 108.158 no . .
C2 C1 H1B 108.165 no . .
H1A C1 H1B 107.339 no . .
C2 C3 H3A 119.010 no . .
C4 C3 H3A 119.000 no . .
C3 C4 H4A 120.454 no . .
C5 C4 H4A 120.462 no . .
C4 C5 H5A 119.902 no . .
C6 C5 H5A 119.881 no . .
C5 C6 H6A 119.363 no . .
C7 C6 H6A 119.354 no . .
N1 C8 H8A 116.814 no . .
C9 C8 H8A 116.813 no . .
C9 C10 H10A 119.282 no . .
C11 C10 H10A 119.288 no . .
C10 C11 H11A 120.329 no . .
C12 C11 H11A 120.317 no . .
C11 C12 H12A 119.335 no . .
C13 C12 H12A 119.342 no . .
C12 C13 H13A 119.879 no . .
C14 C13 H13A 119.873 no . .
O3 C15 H15A 109.240 no . .
O3 C15 H15B 109.239 no . .
C16 C15 H15A 109.238 no . .
C16 C15 H15B 109.236 no . .
H15A C15 H15B 107.923 no . .
C16 C17 H17A 118.990 no . .
C18 C17 H17A 118.981 no . .
C17 C18 H18A 120.197 no . .
C19 C18 H18A 120.214 no . .
C18 C19 H19A 120.203 no . .
C20 C19 H19A 120.206 no . .
C19 C20 H20A 119.531 no . .
C21 C20 H20A 119.529 no . .
N2 C22 H22A 116.378 no . .
C23 C22 H22A 116.377 no . .
C23 C24 H24A 118.938 no . .
C25 C24 H24A 118.924 no . .
C24 C25 H25A 120.663 no . .
C26 C25 H25A 120.661 no . .
C25 C26 H26A 119.459 no . .
C27 C26 H26A 119.467 no . .
C26 C27 H27A 119.303 no . .
C28 C27 H27A 119.313 no . .
C29 C30 H30A 109.467 no . .
C29 C30 H30B 109.472 no . .
C29 C30 H30C 109.471 no . .
H30A C30 H30B 109.471 no . .
H30A C30 H30C 109.466 no . .
H30B C30 H30C 109.480 no . .
O7 C31 H31A 109.475 no . .
O7 C31 H31B 109.464 no . .
O7 C31 H31C 109.476 no . .
H31A C31 H31B 109.471 no . .
H31A C31 H31C 109.477 no . .
H31B C31 H31C 109.464 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ni1 O1 2.131(2) yes .
Ni1 O1 2.117(2) yes 3_655
Ni1 O3 1.990(3) yes .
Ni1 O4 1.984(3) yes .
Ni1 O6 2.085(2) yes .
Ni1 N2 2.027(3) yes .
Mn1 O1 1.930(3) yes .
Mn1 O2 1.869(3) yes .
Mn1 O3 1.911(2) yes .
Mn1 O4 2.315(2) yes 3_655
Mn1 O5 2.180(3) yes .
Mn1 N1 2.007(3) yes .
O1 C1 1.431(4) yes .
O2 C14 1.325(5) yes .
O3 C15 1.427(5) yes .
O4 C28 1.329(4) yes .
O5 C29 1.264(5) yes .
O6 C29 1.264(4) yes .
O7 C31 1.414(6) yes .
N1 C7 1.439(5) yes .
N1 C8 1.299(5) yes .
N2 C21 1.436(5) yes .
N2 C22 1.292(5) yes .
C1 C2 1.501(5) yes .
C2 C3 1.397(6) yes .
C2 C7 1.401(5) yes .
C3 C4 1.384(6) yes .
C4 C5 1.380(6) yes .
C5 C6 1.375(6) yes .
C6 C7 1.402(5) yes .
C8 C9 1.420(6) yes .
C9 C10 1.417(5) yes .
C9 C14 1.418(5) yes .
C10 C11 1.367(6) yes .
C11 C12 1.390(6) yes .
C12 C13 1.377(6) yes .
C13 C14 1.405(6) yes .
C15 C16 1.515(5) yes .
C16 C17 1.395(6) yes .
C16 C21 1.405(5) yes .
C17 C18 1.382(6) yes .
C18 C19 1.387(6) yes .
C19 C20 1.383(6) yes .
C20 C21 1.393(5) yes .
C22 C23 1.440(6) yes .
C23 C24 1.413(5) yes .
C23 C28 1.423(5) yes .
C24 C25 1.371(6) yes .
C25 C26 1.394(6) yes .
C26 C27 1.376(5) yes .
C27 C28 1.405(6) yes .
C29 C30 1.508(6) yes .
O7 H7 0.840 no .
C1 H1A 0.990 no .
C1 H1B 0.990 no .
C3 H3A 0.950 no .
C4 H4A 0.950 no .
C5 H5A 0.950 no .
C6 H6A 0.950 no .
C8 H8A 0.950 no .
C10 H10A 0.950 no .
C11 H11A 0.950 no .
C12 H12A 0.950 no .
C13 H13A 0.950 no .
C15 H15A 0.990 no .
C15 H15B 0.990 no .
C17 H17A 0.950 no .
C18 H18A 0.950 no .
C19 H19A 0.950 no .
C20 H20A 0.950 no .
C22 H22A 0.950 no .
C24 H24A 0.950 no .
C25 H25A 0.950 no .
C26 H26A 0.950 no .
C27 H27A 0.950 no .
C30 H30A 0.980 no .
C30 H30B 0.980 no .
C30 H30C 0.980 no .
C31 H31A 0.980 no .
C31 H31B 0.980 no .
C31 H31C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Ni1 O3 3.563(3) no 3_655
Ni1 O5 3.310(2) no .
Ni1 C16 3.341(4) no .
Ni1 C23 3.235(4) no .
Mn1 O6 3.364(3) no .
Mn1 C2 3.339(4) no .
Mn1 C9 3.220(4) no .
O1 C7 3.004(4) no .
O1 C29 3.220(4) no .
O2 C8 2.907(5) no .
O2 C12 3.600(5) no .
O2 C15 3.055(4) no .
O3 C1 3.035(4) no 3_655
O3 C17 3.563(5) no .
O3 C21 3.038(4) no .
O3 C29 3.247(4) no .
O4 C1 3.207(4) no .
O4 C8 3.405(4) no 3_655
O4 C9 3.538(4) no 3_655
O4 C14 3.494(4) no 3_655
O4 C22 2.959(5) no .
O5 C1 3.145(4) no .
O5 C2 3.327(5) no .
O5 C7 3.282(5) no .
O5 C15 3.276(5) no .
O6 C1 3.149(5) no .
O6 C15 3.266(5) no .
O6 C22 3.279(4) no .
O6 C23 3.391(4) no .
O6 C28 3.295(4) no .
N1 N2 3.590(4) no 3_655
N1 C1 3.084(5) no .
N1 C14 2.958(5) no .
N1 C28 3.512(5) no 3_655
N2 C1 3.481(5) no 3_655
N2 C15 2.961(5) no .
N2 C28 3.033(5) no .
C1 C21 3.544(5) no 3_655
C1 C29 3.263(5) no .
C2 C5 2.796(5) no .
C2 C20 3.598(5) no 3_655
C2 C21 3.492(5) no 3_655
C3 C6 2.745(6) no .
C4 C7 2.799(6) no .
C6 C8 2.788(6) no .
C8 C23 3.470(5) no 3_655
C8 C28 3.330(5) no 3_655
C9 C12 2.788(6) no .
C9 C27 3.300(5) no 3_655
C9 C28 3.230(5) no 3_655
C10 C13 2.776(6) no .
C10 C26 3.568(5) no 3_655
C11 C14 2.808(6) no .
C14 C27 3.275(5) no 3_655
C14 C28 3.484(5) no 3_655
C15 C29 3.449(5) no .
C16 C19 2.807(6) no .
C16 C22 3.543(6) no .
C17 C20 2.752(6) no .
C18 C21 2.784(6) no .
C20 C22 2.848(6) no .
C23 C26 2.792(6) no .
C24 C27 2.762(6) no .
C25 C28 2.827(5) no .
O2 C31 3.307(5) no 2_655
O5 O7 2.813(4) no 2_655
O5 C31 3.544(5) no 2_655
O6 C24 3.533(5) no 3_665
O7 O5 2.813(4) no 2_645
O7 C6 3.441(5) no .
O7 C8 3.290(5) no .
O7 C10 3.518(5) no .
C3 C17 3.496(6) no 1_655
C5 C13 3.567(6) no 1_655
C6 O7 3.441(5) no .
C6 C31 3.473(7) no .
C8 O7 3.290(5) no .
C10 O7 3.518(5) no .
C13 C5 3.567(6) no 1_455
C14 C31 3.434(6) no 2_655
C16 C25 3.585(5) no 3_665
C17 C3 3.496(6) no 1_455
C22 C24 3.412(5) no 3_665
C24 O6 3.533(5) no 3_665
C24 C22 3.412(5) no 3_665
C25 C16 3.585(5) no 3_665
C31 O2 3.307(5) no 2_645
C31 O5 3.544(5) no 2_645
C31 C6 3.473(7) no .
C31 C14 3.434(6) no 2_645
Ni1 H1A 2.8408 no .
Ni1 H1B 3.3773 no .
Ni1 H1B 2.9259 no 3_655
Ni1 H15A 3.0193 no .
Mn1 H1A 3.3476 no .
Mn1 H15A 3.1640 no .
Mn1 H15B 3.1021 no .
O2 H13A 2.5227 no .
O2 H15A 3.3315 no .
O2 H15B 2.5906 no .
O2 H27A 3.3785 no 3_655
O3 H1A 3.5928 no 3_655
O3 H1B 2.3522 no 3_655
O4 H1A 2.9135 no .
O4 H1B 3.0554 no .
O4 H27A 2.5349 no .
O5 H1A 2.8911 no .
O5 H15A 2.7845 no .
O5 H15B 3.5955 no .
O5 H30A 3.1623 no .
O5 H30B 2.6227 no .
O5 H30C 2.6226 no .
O6 H1A 2.4596 no .
O6 H15A 2.7101 no .
O6 H30A 2.4307 no .
O6 H30B 3.0020 no .
O6 H30C 3.0008 no .
N1 H6A 2.5986 no .
N2 H1B 3.2352 no 3_655
N2 H15A 3.0296 no .
N2 H20A 2.6088 no .
C1 H3A 2.5249 no .
C2 H4A 3.2877 no .
C2 H6A 3.2710 no .
C3 H1A 2.6571 no .
C3 H1B 2.5917 no .
C3 H5A 3.2432 no .
C4 H6A 3.2421 no .
C5 H3A 3.2371 no .
C6 H4A 3.2485 no .
C6 H8A 2.4973 no .
C7 H1A 3.1777 no .
C7 H1B 3.2465 no .
C7 H3A 3.2610 no .
C7 H5A 3.2755 no .
C7 H8A 2.4626 no .
C7 H20A 3.4656 no 3_655
C8 H6A 2.5057 no .
C8 H10A 2.6037 no .
C9 H11A 3.2871 no .
C9 H13A 3.2912 no .
C9 H27A 3.5451 no 3_655
C10 H8A 2.5630 no .
C10 H12A 3.2340 no .
C11 H13A 3.2650 no .
C12 H10A 3.2372 no .
C13 H11A 3.2662 no .
C13 H27A 3.3320 no 3_655
C14 H8A 3.3103 no .
C14 H10A 3.2936 no .
C14 H12A 3.2658 no .
C14 H27A 3.1188 no 3_655
C15 H1B 3.0650 no 3_655
C15 H17A 2.6312 no .
C16 H1B 2.8906 no 3_655
C16 H18A 3.2824 no .
C16 H20A 3.2772 no .
C17 H15A 3.0717 no .
C17 H15B 2.5328 no .
C17 H19A 3.2523 no .
C18 H20A 3.2504 no .
C19 H17A 3.2456 no .
C20 H18A 3.2541 no .
C20 H22A 2.5402 no .
C21 H1B 3.0279 no 3_655
C21 H15A 2.8735 no .
C21 H15B 3.3566 no .
C21 H17A 3.2565 no .
C21 H19A 3.2720 no .
C21 H22A 2.4288 no .
C22 H20A 2.6277 no .
C22 H24A 2.5668 no .
C23 H8A 3.5642 no 3_655
C23 H25A 3.2945 no .
C23 H27A 3.2847 no .
C24 H22A 2.5390 no .
C24 H26A 3.2347 no .
C25 H27A 3.2623 no .
C26 H24A 3.2348 no .
C27 H25A 3.2680 no .
C28 H22A 3.3423 no .
C28 H24A 3.2953 no .
C28 H26A 3.2763 no .
C29 H1A 2.6493 no .
C29 H15A 2.7573 no .
C30 H1A 3.5986 no .
H1A H3A 2.5682 no .
H1A H30C 3.5315 no .
H1B H3A 2.4332 no .
H1B H15B 3.4667 no 3_655
H3A H4A 2.3265 no .
H4A H5A 2.3354 no .
H5A H6A 2.3149 no .
H6A H8A 2.0836 no .
H7 H31A 2.0854 no .
H7 H31B 2.6227 no .
H7 H31C 2.3375 no .
H8A H10A 2.3665 no .
H8A H20A 3.5784 no 3_655
H10A H11A 2.3117 no .
H11A H12A 2.3350 no .
H12A H13A 2.3158 no .
H13A H15B 3.5920 no .
H15A H17A 3.2101 no .
H15B H17A 2.2896 no .
H17A H18A 2.3198 no .
H18A H19A 2.3429 no .
H19A H20A 2.3297 no .
H20A H22A 2.2136 no .
H22A H24A 2.3120 no .
H24A H25A 2.3148 no .
H25A H26A 2.3453 no .
H26A H27A 2.3081 no .
Mn1 H7 3.3549 no 2_655
O2 H4A 3.3246 no 1_455
O2 H7 3.2590 no 2_655
O2 H31A 2.8769 no 2_655
O2 H31C 3.0079 no 2_655
O3 H4A 3.5491 no 1_455
O5 H7 1.9733 no 2_655
O5 H31A 3.3024 no 2_655
O6 H18A 3.5006 no 1_655
O6 H24A 2.6072 no 3_665
O7 H6A 2.7051 no .
O7 H8A 2.4049 no .
O7 H10A 2.7640 no .
O7 H30B 3.3829 no 1_545
O7 H30B 3.4133 no 2_645
O7 H30C 3.4712 no 2_645
N1 H7 3.1874 no 2_655
N2 H24A 3.2429 no 3_665
C3 H3A 3.3867 no 3_755
C3 H17A 3.0936 no 1_655
C4 H11A 2.9833 no 2_655
C4 H13A 3.4389 no 1_655
C4 H15B 3.5227 no 1_655
C4 H17A 3.2594 no 1_655
C4 H27A 2.8211 no 3_755
C5 H11A 3.0921 no 2_655
C5 H13A 3.1117 no 1_655
C5 H27A 3.2436 no 3_755
C5 H31A 3.3543 no .
C5 H31B 3.4412 no .
C6 H30B 3.3802 no 2_645
C6 H31A 3.3315 no .
C6 H31B 3.1257 no .
C7 H7 3.4488 no 2_655
C8 H31C 3.3744 no 2_655
C9 H31C 3.0503 no 2_655
C10 H30C 3.4353 no 2_645
C11 H13A 3.1692 no 2_545
C11 H15B 3.1005 no 2_545
C11 H17A 2.9472 no 2_545
C12 H5A 3.0237 no 1_455
C12 H15A 3.4722 no 2_545
C12 H15B 2.9295 no 2_545
C12 H17A 3.1357 no 2_545
C12 H25A 3.4976 no 4_455
C13 H4A 3.4133 no 1_455
C13 H5A 2.7735 no 1_455
C13 H11A 3.3780 no 2_555
C13 H31A 3.5843 no 2_655
C13 H31C 3.2674 no 2_655
C14 H4A 3.5959 no 1_455
C14 H31A 3.2415 no 2_655
C14 H31C 2.7921 no 2_655
C15 H4A 3.4764 no 1_455
C15 H12A 2.8530 no 2_555
C15 H25A 3.0071 no 3_665
C16 H12A 3.5945 no 2_555
C16 H25A 2.9462 no 3_665
C17 H3A 2.9771 no 1_455
C17 H12A 3.5891 no 2_555
C17 H25A 3.4017 no 3_665
C18 H1A 3.4924 no 1_455
C18 H3A 3.2818 no 1_455
C19 H19A 3.4897 no 3_565
C19 H27A 3.5069 no 1_455
C20 H31B 3.4850 no 3_655
C21 H25A 3.3485 no 3_665
C22 H24A 3.0624 no 3_665
C23 H22A 3.5296 no 3_665
C23 H24A 3.5685 no 3_665
C24 H15A 3.4859 no 3_665
C24 H22A 3.2030 no 3_665
C24 H30A 3.3833 no 3_665
C25 H15A 3.1322 no 3_665
C26 H19A 2.9241 no 1_655
C27 H4A 3.2248 no 3_755
C27 H19A 3.0152 no 1_655
C29 H7 2.9028 no 2_655
C29 H18A 3.5628 no 1_655
C29 H24A 3.0647 no 3_665
C30 H6A 3.4299 no 2_655
C30 H7 3.1199 no 2_655
C30 H18A 3.2734 no 1_655
C30 H24A 3.0933 no 3_665
C30 H31B 3.5630 no 1_565
C30 H31C 3.1031 no 1_565
C31 H5A 3.5635 no .
C31 H6A 3.0119 no .
C31 H8A 3.1666 no .
C31 H20A 3.5788 no 3_655
C31 H26A 3.5473 no 3_755
C31 H30A 3.3450 no 1_545
C31 H30B 3.5205 no 1_545
C31 H30C 3.4979 no 1_545
H1A C18 3.4924 no 1_655
H1A H18A 2.9097 no 1_655
H1B H3A 3.3359 no 3_755
H1B H4A 3.4326 no 3_755
H3A C3 3.3867 no 3_755
H3A C17 2.9771 no 1_655
H3A C18 3.2818 no 1_655
H3A H1B 3.3359 no 3_755
H3A H3A 2.5492 no 3_755
H3A H17A 2.8285 no 1_655
H3A H18A 3.3653 no 1_655
H4A O2 3.3246 no 1_655
H4A O3 3.5491 no 1_655
H4A C13 3.4133 no 1_655
H4A C14 3.5959 no 1_655
H4A C15 3.4764 no 1_655
H4A C27 3.2248 no 3_755
H4A H1B 3.4326 no 3_755
H4A H11A 2.8864 no 2_655
H4A H13A 3.0754 no 1_655
H4A H15B 2.8312 no 1_655
H4A H17A 3.1390 no 1_655
H4A H27A 2.2840 no 3_755
H5A C12 3.0237 no 1_655
H5A C13 2.7735 no 1_655
H5A C31 3.5635 no .
H5A H11A 3.0790 no 2_655
H5A H12A 2.8366 no 1_655
H5A H13A 2.4118 no 1_655
H5A H26A 3.5440 no 3_755
H5A H27A 3.0800 no 3_755
H5A H31A 2.9200 no .
H5A H31B 3.4242 no .
H6A O7 2.7051 no .
H6A C30 3.4299 no 2_645
H6A C31 3.0119 no .
H6A H7 2.8890 no .
H6A H30B 2.5673 no 2_645
H6A H30C 3.5327 no 2_645
H6A H31A 2.8952 no .
H6A H31B 2.9014 no .
H7 Mn1 3.3549 no 2_645
H7 O2 3.2590 no 2_645
H7 O5 1.9733 no 2_645
H7 N1 3.1874 no 2_645
H7 C7 3.4488 no 2_645
H7 C29 2.9028 no 2_645
H7 C30 3.1199 no 2_645
H7 H6A 2.8890 no .
H7 H8A 2.9468 no .
H7 H10A 3.0755 no .
H7 H30B 2.9481 no 2_645
H7 H30C 2.9867 no 2_645
H8A O7 2.4049 no .
H8A C31 3.1666 no .
H8A H7 2.9468 no .
H8A H31B 2.9003 no .
H10A O7 2.7640 no .
H10A H7 3.0755 no .
H10A H30C 3.4560 no 2_645
H11A C4 2.9833 no 2_645
H11A C5 3.0921 no 2_645
H11A C13 3.3780 no 2_545
H11A H4A 2.8864 no 2_645
H11A H5A 3.0790 no 2_645
H11A H13A 2.4733 no 2_545
H11A H15B 2.6445 no 2_545
H11A H17A 2.7444 no 2_545
H12A C15 2.8530 no 2_545
H12A C16 3.5945 no 2_545
H12A C17 3.5891 no 2_545
H12A H5A 2.8366 no 1_455
H12A H15A 2.6020 no 2_545
H12A H15B 2.2825 no 2_545
H12A H17A 3.0745 no 2_545
H12A H25A 2.9402 no 4_455
H12A H31A 3.2772 no 1_455
H13A C4 3.4389 no 1_455
H13A C5 3.1117 no 1_455
H13A C11 3.1692 no 2_555
H13A H4A 3.0754 no 1_455
H13A H5A 2.4118 no 1_455
H13A H11A 2.4733 no 2_555
H13A H25A 3.2877 no 4_455
H13A H26A 3.4296 no 4_455
H13A H31A 3.5026 no 2_655
H13A H31C 3.5908 no 2_655
H15A C12 3.4722 no 2_555
H15A C24 3.4859 no 3_665
H15A C25 3.1322 no 3_665
H15A H12A 2.6020 no 2_555
H15A H24A 3.0529 no 3_665
H15A H25A 2.3448 no 3_665
H15B C4 3.5227 no 1_455
H15B C11 3.1005 no 2_555
H15B C12 2.9295 no 2_555
H15B H4A 2.8312 no 1_455
H15B H11A 2.6445 no 2_555
H15B H12A 2.2825 no 2_555
H15B H25A 3.3851 no 3_665
H17A C3 3.0936 no 1_455
H17A C4 3.2594 no 1_455
H17A C11 2.9472 no 2_555
H17A C12 3.1357 no 2_555
H17A H3A 2.8285 no 1_455
H17A H4A 3.1390 no 1_455
H17A H11A 2.7444 no 2_555
H17A H12A 3.0745 no 2_555
H17A H30C 3.4221 no 1_455
H18A O6 3.5006 no 1_455
H18A C29 3.5628 no 1_455
H18A C30 3.2734 no 1_455
H18A H1A 2.9097 no 1_455
H18A H3A 3.3653 no 1_455
H18A H30A 2.9487 no 1_455
H18A H30C 2.9558 no 1_455
H19A C19 3.4897 no 3_565
H19A C26 2.9241 no 1_455
H19A C27 3.0152 no 1_455
H19A H19A 3.4073 no 3_565
H19A H26A 2.7787 no 1_455
H19A H27A 2.9307 no 1_455
H20A C31 3.5788 no 3_655
H20A H30A 3.4883 no 3_665
H20A H31B 2.5998 no 3_655
H22A C23 3.5296 no 3_665
H22A C24 3.2030 no 3_665
H22A H24A 3.1254 no 3_665
H22A H30A 2.9625 no 3_665
H24A O6 2.6072 no 3_665
H24A N2 3.2429 no 3_665
H24A C22 3.0624 no 3_665
H24A C23 3.5685 no 3_665
H24A C29 3.0647 no 3_665
H24A C30 3.0933 no 3_665
H24A H15A 3.0529 no 3_665
H24A H22A 3.1254 no 3_665
H24A H30A 2.6291 no 3_665
H24A H30B 3.1597 no 3_665
H25A C12 3.4976 no 4_554
H25A C15 3.0071 no 3_665
H25A C16 2.9462 no 3_665
H25A C17 3.4017 no 3_665
H25A C21 3.3485 no 3_665
H25A H12A 2.9402 no 4_554
H25A H13A 3.2877 no 4_554
H25A H15A 2.3448 no 3_665
H25A H15B 3.3851 no 3_665
H26A C31 3.5473 no 3_755
H26A H5A 3.5440 no 3_755
H26A H13A 3.4296 no 4_554
H26A H19A 2.7787 no 1_655
H26A H31A 3.1478 no 3_755
H26A H31B 3.2645 no 3_755
H27A C4 2.8211 no 3_755
H27A C5 3.2436 no 3_755
H27A C19 3.5069 no 1_655
H27A H4A 2.2840 no 3_755
H27A H5A 3.0800 no 3_755
H27A H19A 2.9307 no 1_655
H30A C24 3.3833 no 3_665
H30A C31 3.3450 no 1_565
H30A H18A 2.9487 no 1_655
H30A H20A 3.4883 no 3_665
H30A H22A 2.9625 no 3_665
H30A H24A 2.6291 no 3_665
H30A H31B 3.0091 no 1_565
H30A H31C 2.9999 no 1_565
H30B O7 3.3829 no 1_565
H30B O7 3.4133 no 2_655
H30B C6 3.3802 no 2_655
H30B C31 3.5205 no 1_565
H30B H6A 2.5673 no 2_655
H30B H7 2.9481 no 2_655
H30B H24A 3.1597 no 3_665
H30B H31C 3.0412 no 1_565
H30C O7 3.4712 no 2_655
H30C C10 3.4353 no 2_655
H30C C31 3.4979 no 1_565
H30C H6A 3.5327 no 2_655
H30C H7 2.9867 no 2_655
H30C H10A 3.4560 no 2_655
H30C H17A 3.4221 no 1_655
H30C H18A 2.9558 no 1_655
H30C H31B 3.5266 no 1_565
H30C H31C 2.7466 no 1_565
H31A O2 2.8769 no 2_645
H31A O5 3.3024 no 2_645
H31A C5 3.3543 no .
H31A C6 3.3315 no .
H31A C13 3.5843 no 2_645
H31A C14 3.2415 no 2_645
H31A H5A 2.9200 no .
H31A H6A 2.8952 no .
H31A H12A 3.2772 no 1_655
H31A H13A 3.5026 no 2_645
H31A H26A 3.1478 no 3_755
H31B C5 3.4412 no .
H31B C6 3.1257 no .
H31B C20 3.4850 no 3_655
H31B C30 3.5630 no 1_545
H31B H5A 3.4242 no .
H31B H6A 2.9014 no .
H31B H8A 2.9003 no .
H31B H20A 2.5998 no 3_655
H31B H26A 3.2645 no 3_755
H31B H30A 3.0091 no 1_545
H31B H30C 3.5266 no 1_545
H31C O2 3.0079 no 2_645
H31C C8 3.3744 no 2_645
H31C C9 3.0503 no 2_645
H31C C13 3.2674 no 2_645
H31C C14 2.7921 no 2_645
H31C C30 3.1031 no 1_545
H31C H13A 3.5908 no 2_645
H31C H30A 2.9999 no 1_545
H31C H30B 3.0412 no 1_545
H31C H30C 2.7466 no 1_545
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7 O5 2_645 2.813(4) 0.840 1.973 177.5 no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ni1 O1 Ni1 0.00(10) no . 3_655 3_655
O1 Ni1 O1 Mn1 -95.10(11) no . 3_655 3_655
O1 Ni1 O1 C1 122.85(16) no . 3_655 3_655
O1 Ni1 O1 Ni1 0.00(10) no 3_655 . 3_655
O1 Ni1 O1 Mn1 -104.73(10) no 3_655 . .
O1 Ni1 O1 C1 125.54(15) no 3_655 . .
O1 Ni1 O3 Mn1 15.07(9) no . . .
O1 Ni1 O3 C15 148.78(16) no . . .
O3 Ni1 O1 Ni1 89.93(11) no . . 3_655
O3 Ni1 O1 Mn1 -14.80(9) no . . .
O3 Ni1 O1 C1 -144.53(15) no . . .
O1 Ni1 O4 Mn1 77.40(9) no . . 3_655
O1 Ni1 O4 C28 -141.05(16) no . . .
O4 Ni1 O1 Ni1 -80.93(11) no . . 3_655
O4 Ni1 O1 Mn1 174.34(9) no . . .
O4 Ni1 O1 C1 44.61(15) no . . .
O1 Ni1 O6 C29 -40.5(2) no . . .
O6 Ni1 O1 Ni1 -177.00(11) no . . 3_655
O6 Ni1 O1 Mn1 78.27(10) no . . .
O6 Ni1 O1 C1 -51.46(15) no . . .
O1 Ni1 O3 Mn1 95.23(10) no 3_655 . .
O1 Ni1 O3 C15 -131.06(15) no 3_655 . .
O3 Ni1 O1 Ni1 -79.47(11) no . 3_655 3_655
O3 Ni1 O1 Mn1 -174.57(11) no . 3_655 3_655
O3 Ni1 O1 C1 43.38(15) no . 3_655 3_655
O1 Ni1 O4 Mn1 -1.65(8) no 3_655 . 3_655
O1 Ni1 O4 C28 139.90(17) no 3_655 . .
O4 Ni1 O1 Ni1 97.13(11) no . 3_655 3_655
O4 Ni1 O1 Mn1 2.03(10) no . 3_655 3_655
O4 Ni1 O1 C1 -140.02(16) no . 3_655 3_655
O1 Ni1 N2 C21 73.8(2) no 3_655 . .
O1 Ni1 N2 C22 -113.4(2) no 3_655 . .
N2 Ni1 O1 Ni1 -172.69(11) no . 3_655 3_655
N2 Ni1 O1 Mn1 92.21(13) no . 3_655 3_655
N2 Ni1 O1 C1 -49.84(17) no . 3_655 3_655
O3 Ni1 O6 C29 38.8(2) no . . .
O6 Ni1 O3 Mn1 -74.26(11) no . . .
O6 Ni1 O3 C15 59.44(15) no . . .
O3 Ni1 N2 C21 -14.9(2) no . . .
O3 Ni1 N2 C22 157.9(2) no . . .
N2 Ni1 O3 Mn1 -164.67(11) no . . .
N2 Ni1 O3 C15 -30.97(16) no . . .
O4 Ni1 O6 C29 -136.1(2) no . . .
O6 Ni1 O4 Mn1 167.89(9) no . . 3_655
O6 Ni1 O4 C28 -50.56(17) no . . .
O4 Ni1 N2 C21 156.04(19) no . . .
O4 Ni1 N2 C22 -31.2(2) no . . .
N2 Ni1 O4 Mn1 -101.72(11) no . . 3_655
N2 Ni1 O4 C28 39.84(18) no . . .
O6 Ni1 N2 C21 -107.9(2) no . . .
O6 Ni1 N2 C22 64.9(2) no . . .
N2 Ni1 O6 C29 132.3(2) no . . .
O1 Mn1 O3 Ni1 -16.42(10) no . . .
O1 Mn1 O3 C15 -144.72(19) no . . .
O3 Mn1 O1 Ni1 15.18(10) no . . .
O3 Mn1 O1 Ni1 -85.78(11) no . . 3_655
O3 Mn1 O1 C1 135.95(18) no . . .
O1 Mn1 O4 Ni1 -1.83(9) no . 3_655 3_655
O1 Mn1 O4 C28 134.8(2) no . 3_655 3_655
O4 Mn1 O1 Ni1 102.72(9) no 3_655 . .
O4 Mn1 O1 Ni1 1.76(9) no 3_655 . 3_655
O4 Mn1 O1 C1 -136.51(18) no 3_655 . .
O1 Mn1 O5 C29 44.2(2) no . . .
O5 Mn1 O1 Ni1 -75.67(9) no . . .
O5 Mn1 O1 Ni1 -176.64(11) no . . 3_655
O5 Mn1 O1 C1 45.09(17) no . . .
O1 Mn1 N1 C7 36.5(2) no . . .
O1 Mn1 N1 C8 -142.0(2) no . . .
N1 Mn1 O1 Ni1 -165.95(11) no . . .
N1 Mn1 O1 Ni1 93.08(12) no . . 3_655
N1 Mn1 O1 C1 -45.19(18) no . . .
O2 Mn1 O3 Ni1 167.70(11) no . . .
O2 Mn1 O3 C15 39.40(19) no . . .
O3 Mn1 O2 C14 142.6(2) no . . .
O2 Mn1 O4 Ni1 177.80(10) no . 3_655 3_655
O2 Mn1 O4 C28 -45.5(2) no . 3_655 3_655
O4 Mn1 O2 C14 55.4(2) no 3_655 . .
O2 Mn1 O5 C29 -135.3(2) no . . .
O5 Mn1 O2 C14 -126.33(19) no . . .
O2 Mn1 N1 C7 -147.6(2) no . . .
O2 Mn1 N1 C8 33.9(2) no . . .
N1 Mn1 O2 C14 -36.0(2) no . . .
O3 Mn1 O4 Ni1 85.26(11) no . 3_655 3_655
O3 Mn1 O4 C28 -138.1(2) no . 3_655 3_655
O4 Mn1 O3 Ni1 -94.80(10) no 3_655 . .
O4 Mn1 O3 C15 136.90(18) no 3_655 . .
O3 Mn1 O5 C29 -42.3(2) no . . .
O5 Mn1 O3 Ni1 72.77(10) no . . .
O5 Mn1 O3 C15 -55.52(18) no . . .
O4 Mn1 N1 C7 114.76(19) no 3_655 . .
O4 Mn1 N1 C8 -63.8(2) no 3_655 . .
N1 Mn1 O4 Ni1 -91.02(12) no . 3_655 3_655
N1 Mn1 O4 C28 45.6(2) no . 3_655 3_655
O5 Mn1 N1 C7 -52.7(2) no . . .
O5 Mn1 N1 C8 128.7(2) no . . .
N1 Mn1 O5 C29 133.6(2) no . . .
Ni1 O1 C1 C2 147.7(2) no . . .
Ni1 O1 C1 C2 -96.6(3) no 3_655 . .
Mn1 O1 C1 C2 36.9(4) no . . .
Mn1 O2 C14 C9 21.0(4) no . . .
Mn1 O2 C14 C13 -160.47(19) no . . .
Ni1 O3 C15 C16 64.2(3) no . . .
Mn1 O3 C15 C16 -175.61(16) no . . .
Ni1 O4 C28 C23 -29.8(4) no . . .
Ni1 O4 C28 C27 150.6(2) no . . .
Mn1 O4 C28 C23 97.8(3) no 3_655 . .
Mn1 O4 C28 C27 -81.7(3) no 3_655 . .
Mn1 O5 C29 O6 2.0(5) no . . .
Mn1 O5 C29 C30 -177.83(17) no . . .
Ni1 O6 C29 O5 -1.1(5) no . . .
Ni1 O6 C29 C30 178.76(17) no . . .
Mn1 N1 C7 C2 -22.1(4) no . . .
Mn1 N1 C7 C6 154.0(2) no . . .
Mn1 N1 C8 C9 -18.2(5) no . . .
C7 N1 C8 C9 163.2(3) no . . .
C8 N1 C7 C2 156.5(3) no . . .
C8 N1 C7 C6 -27.5(5) no . . .
Ni1 N2 C21 C16 29.9(4) no . . .
Ni1 N2 C21 C20 -148.2(2) no . . .
Ni1 N2 C22 C23 12.8(5) no . . .
C21 N2 C22 C23 -174.2(3) no . . .
C22 N2 C21 C16 -143.0(3) no . . .
C22 N2 C21 C20 39.0(4) no . . .
O1 C1 C2 C3 175.2(3) no . . .
O1 C1 C2 C7 -7.2(5) no . . .
C1 C2 C3 C4 177.2(3) no . . .
C1 C2 C7 N1 0.9(6) no . . .
C1 C2 C7 C6 -175.1(3) no . . .
C3 C2 C7 N1 178.5(3) no . . .
C3 C2 C7 C6 2.4(5) no . . .
C7 C2 C3 C4 -0.7(5) no . . .
C2 C3 C4 C5 -0.2(6) no . . .
C3 C4 C5 C6 -0.7(6) no . . .
C4 C5 C6 C7 2.5(6) no . . .
C5 C6 C7 N1 -179.6(3) no . . .
C5 C6 C7 C2 -3.4(6) no . . .
N1 C8 C9 C10 178.1(3) no . . .
N1 C8 C9 C14 -8.7(5) no . . .
C8 C9 C10 C11 172.5(3) no . . .
C8 C9 C14 O2 8.7(5) no . . .
C8 C9 C14 C13 -169.8(3) no . . .
C10 C9 C14 O2 -178.1(3) no . . .
C10 C9 C14 C13 3.4(5) no . . .
C14 C9 C10 C11 -0.9(5) no . . .
C9 C10 C11 C12 -0.6(5) no . . .
C10 C11 C12 C13 -0.5(6) no . . .
C11 C12 C13 C14 3.1(6) no . . .
C12 C13 C14 O2 176.9(3) no . . .
C12 C13 C14 C9 -4.5(5) no . . .
O3 C15 C16 C17 129.6(3) no . . .
O3 C15 C16 C21 -53.3(4) no . . .
C15 C16 C17 C18 177.9(3) no . . .
C15 C16 C21 N2 2.4(5) no . . .
C15 C16 C21 C20 -179.6(3) no . . .
C17 C16 C21 N2 179.5(3) no . . .
C17 C16 C21 C20 -2.5(5) no . . .
C21 C16 C17 C18 0.6(5) no . . .
C16 C17 C18 C19 1.0(6) no . . .
C17 C18 C19 C20 -0.7(6) no . . .
C18 C19 C20 C21 -1.2(6) no . . .
C19 C20 C21 N2 -179.2(3) no . . .
C19 C20 C21 C16 2.8(6) no . . .
N2 C22 C23 C24 -173.5(3) no . . .
N2 C22 C23 C28 10.5(6) no . . .
C22 C23 C24 C25 -177.4(3) no . . .
C22 C23 C28 O4 -1.1(5) no . . .
C22 C23 C28 C27 178.5(3) no . . .
C24 C23 C28 O4 -177.0(3) no . . .
C24 C23 C28 C27 2.5(5) no . . .
C28 C23 C24 C25 -1.2(5) no . . .
C23 C24 C25 C26 -0.6(5) no . . .
C24 C25 C26 C27 0.9(5) no . . .
C25 C26 C27 C28 0.5(5) no . . .
C26 C27 C28 O4 177.4(3) no . . .
C26 C27 C28 C23 -2.2(5) no . . .
