#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179829 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012588.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_7012588
loop_
_publ_author_name
'Tsao, Ting-Bin'
'Lee, Gene-Hsiang'
'Yeh, Chen-Yu'
'Peng, Shie-Ming'
_publ_section_title
;
 Supramolecular assembly of linear trinickel complexes incorporating
 metalloporphyrins: a novel one-dimensional polymer and oligomer
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1465
_journal_paper_doi               10.1039/b212236g
_journal_year                    2003
_chemical_formula_sum            'C99 H80 Cl Mn N18 Ni3 O11'
_chemical_formula_weight         1964.33
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9287(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.1566(2)
_cell_length_b                   18.0237(1)
_cell_length_c                   16.1465(1)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.28
_cell_volume                     9278.05(10)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'phi and 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36342
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.0037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10662
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1090P)²+19.9794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                7733
_reflns_number_total             10662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212236g.txt
_cod_data_source_block           ic8772
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        9278.04(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.039839(13) 0.29646(3) 0.41332(3) 0.02519(16) Uani 1 1 d . . .
Ni2 Ni 0.0000 0.29656(3) 0.2500 0.02116(17) Uani 1 2 d S . .
Mn1 Mn 0.2500 0.2500 1.0000 0.02210(19) Uani 1 2 d S . .
O1 O 0.07877(8) 0.29544(16) 0.54818(18) 0.0350(6) Uani 1 1 d . . .
O2 O 0.04102(10) 0.2895(2) 0.6290(2) 0.0605(10) Uani 1 1 d . . .
N1 N 0.08542(9) 0.24841(17) 0.3789(2) 0.0275(6) Uani 1 1 d . . .
N2 N 0.04972(9) 0.29679(16) 0.23335(19) 0.0247(6) Uani 1 1 d . . .
N3 N -0.01383(9) 0.34815(18) 0.40960(19) 0.0274(6) Uani 1 1 d . . .
N4 N 0.01145(10) 0.19282(18) 0.4017(2) 0.0320(7) Uani 1 1 d . . .
N5 N 0.0000 0.1919(2) 0.2500 0.0280(9) Uani 1 2 d S . .
N6 N 0.05967(9) 0.39961(17) 0.38604(19) 0.0269(6) Uani 1 1 d . . .
N7 N 0.0000 0.4013(2) 0.2500 0.0237(8) Uani 1 2 d S . .
N8 N 0.18915(9) 0.27513(18) 0.8660(2) 0.0275(6) Uani 1 1 d . . .
N9 N 0.28483(9) 0.25835(16) 0.92862(18) 0.0241(6) Uani 1 1 d . . .
N10 N 0.23879(9) 0.14276(16) 0.96255(19) 0.0257(6) Uani 1 1 d . . .
C1 C 0.11682(12) 0.2067(2) 0.4397(3) 0.0343(9) Uani 1 1 d . . .
H1A H 0.1175 0.1995 0.4986 0.041 Uiso 1 1 calc R . .
C2 C 0.14761(13) 0.1744(3) 0.4213(3) 0.0406(10) Uani 1 1 d . . .
H2A H 0.1695 0.1466 0.4666 0.049 Uiso 1 1 calc R . .
C3 C 0.14602(13) 0.1833(3) 0.3343(3) 0.0400(10) Uani 1 1 d . . .
H3A H 0.1667 0.1612 0.3189 0.048 Uiso 1 1 calc R . .
C4 C 0.11404(11) 0.2248(2) 0.2709(3) 0.0322(8) Uani 1 1 d . . .
H4A H 0.1125 0.2308 0.2111 0.039 Uiso 1 1 calc R . .
C5 C 0.08391(11) 0.2579(2) 0.2940(2) 0.0261(7) Uani 1 1 d . . .
C6 C -0.05113(10) 0.3392(2) 0.3360(2) 0.0255(7) Uani 1 1 d . . .
C7 C -0.08721(11) 0.3772(2) 0.3304(3) 0.0316(8) Uani 1 1 d . . .
H7A H -0.1133 0.3706 0.2789 0.038 Uiso 1 1 calc R . .
C8 C -0.08439(12) 0.4237(3) 0.3997(3) 0.0411(10) Uani 1 1 d . . .
H8A H -0.1086 0.4489 0.3972 0.049 Uiso 1 1 calc R . .
C9 C -0.04601(13) 0.4337(3) 0.4735(3) 0.0433(10) Uani 1 1 d . . .
H9A H -0.0434 0.4661 0.5220 0.052 Uiso 1 1 calc R . .
C10 C -0.01202(12) 0.3959(2) 0.4752(3) 0.0356(9) Uani 1 1 d . . .
H10A H 0.0143 0.4038 0.5253 0.043 Uiso 1 1 calc R . .
C11 C 0.00474(13) 0.1633(3) 0.4716(3) 0.0402(10) Uani 1 1 d . . .
H11A H 0.0144 0.1901 0.5274 0.048 Uiso 1 1 calc R . .
C12 C -0.01516(17) 0.0974(3) 0.4661(4) 0.0566(13) Uani 1 1 d . . .
H12A H -0.0190 0.0785 0.5170 0.068 Uiso 1 1 calc R . .
C13 C -0.02956(18) 0.0586(3) 0.3847(4) 0.0611(14) Uani 1 1 d . . .
H13A H -0.0432 0.0122 0.3796 0.073 Uiso 1 1 calc R . .
C14 C -0.02424(15) 0.0868(2) 0.3111(3) 0.0468(11) Uani 1 1 d . . .
H14A H -0.0343 0.0606 0.2548 0.056 Uiso 1 1 calc R . .
C15 C -0.00347(11) 0.1557(2) 0.3211(3) 0.0313(8) Uani 1 1 d . . .
C16 C 0.09824(11) 0.4270(2) 0.4406(3) 0.0350(9) Uani 1 1 d . . .
H16A H 0.1156 0.3995 0.4932 0.042 Uiso 1 1 calc R . .
C17 C 0.11305(13) 0.4924(3) 0.4226(3) 0.0436(10) Uani 1 1 d . . .
H17A H 0.1401 0.5101 0.4622 0.052 Uiso 1 1 calc R . .
C18 C 0.08806(14) 0.5323(3) 0.3462(3) 0.0459(11) Uani 1 1 d . . .
H18A H 0.0978 0.5781 0.3332 0.055 Uiso 1 1 calc R . .
C19 C 0.04908(13) 0.5060(2) 0.2885(3) 0.0370(9) Uani 1 1 d . . .
H19A H 0.0316 0.5334 0.2359 0.044 Uiso 1 1 calc R . .
C20 C 0.03554(11) 0.4377(2) 0.3088(2) 0.0262(7) Uani 1 1 d . . .
C21 C 0.07436(13) 0.2895(2) 0.6198(3) 0.0380(9) Uani 1 1 d . . .
C22 C 0.11519(12) 0.2834(2) 0.7060(3) 0.0302(8) Uani 1 1 d . . .
C23 C 0.15341(12) 0.2765(2) 0.7023(3) 0.0355(9) Uani 1 1 d . . .
H23A H 0.1552 0.2747 0.6452 0.043 Uiso 1 1 calc R . .
C24 C 0.18940(12) 0.2721(2) 0.7837(3) 0.0341(8) Uani 1 1 d . . .
H24A H 0.2156 0.2667 0.7806 0.041 Uiso 1 1 calc R . .
C25 C 0.11422(13) 0.2842(2) 0.7910(3) 0.0370(9) Uani 1 1 d . . .
H25A H 0.0883 0.2873 0.7959 0.044 Uiso 1 1 calc R . .
C26 C 0.15167(12) 0.2805(2) 0.8683(3) 0.0357(9) Uani 1 1 d . . .
H26A H 0.1507 0.2819 0.9262 0.043 Uiso 1 1 calc R . .
C27 C 0.30700(11) 0.3199(2) 0.9238(2) 0.0276(7) Uani 1 1 d . . .
C28 C 0.33023(13) 0.3025(2) 0.8716(3) 0.0378(9) Uani 1 1 d . . .
H28A H 0.3482 0.3351 0.8583 0.045 Uiso 1 1 calc R . .
C29 C 0.32185(13) 0.2310(2) 0.8449(3) 0.0389(9) Uani 1 1 d . . .
H29A H 0.3330 0.2039 0.8098 0.047 Uiso 1 1 calc R . .
C30 C 0.29307(11) 0.2036(2) 0.8791(2) 0.0274(7) Uani 1 1 d . . .
C31 C 0.27660(11) 0.1318(2) 0.8637(2) 0.0276(7) Uani 1 1 d . . .
C32 C 0.25102(11) 0.1041(2) 0.9033(2) 0.0272(7) Uani 1 1 d . . .
C33 C 0.23254(13) 0.0310(2) 0.8870(3) 0.0360(9) Uani 1 1 d . . .
H33A H 0.2357 -0.0061 0.8486 0.043 Uiso 1 1 calc R . .
C34 C 0.20980(13) 0.0251(2) 0.9367(3) 0.0383(9) Uani 1 1 d . . .
H34A H 0.1945 -0.0172 0.9405 0.046 Uiso 1 1 calc R . .
C35 C 0.21310(11) 0.0949(2) 0.9827(2) 0.0300(8) Uani 1 1 d . . .
C36 C 0.19198(11) 0.1112(2) 1.0367(3) 0.0303(8) Uani 1 1 d . . .
C37 C 0.28568(12) 0.0831(2) 0.7990(3) 0.0332(8) Uani 1 1 d . . .
C38 C 0.27538(17) 0.1064(3) 0.7099(3) 0.0509(12) Uani 1 1 d . . .
H38A H 0.2620 0.1530 0.6899 0.061 Uiso 1 1 calc R . .
C39 C 0.2843(2) 0.0625(3) 0.6502(4) 0.0705(17) Uani 1 1 d . . .
H39A H 0.2778 0.0799 0.5901 0.085 Uiso 1 1 calc R . .
C40 C 0.30254(19) -0.0059(3) 0.6763(4) 0.0656(16) Uani 1 1 d . . .
H40A H 0.3081 -0.0363 0.6345 0.079 Uiso 1 1 calc R . .
C41 C 0.31266(15) -0.0298(3) 0.7641(4) 0.0560(13) Uani 1 1 d . . .
H41A H 0.3255 -0.0770 0.7831 0.067 Uiso 1 1 calc R . .
C42 C 0.30439(13) 0.0138(2) 0.8252(3) 0.0409(10) Uani 1 1 d . . .
H42A H 0.3115 -0.0036 0.8854 0.049 Uiso 1 1 calc R . .
C43 C 0.16568(13) 0.0510(2) 1.0516(3) 0.0363(9) Uani 1 1 d . . .
C44 C 0.18210(18) 0.0082(3) 1.1296(3) 0.0605(14) Uani 1 1 d . . .
H44A H 0.2101 0.0160 1.1735 0.073 Uiso 1 1 calc R . .
C45 C 0.1574(2) -0.0466(4) 1.1439(4) 0.0768(18) Uani 1 1 d . . .
H45A H 0.1689 -0.0757 1.1979 0.092 Uiso 1 1 calc R . .
C46 C 0.11767(19) -0.0589(3) 1.0825(4) 0.0645(16) Uani 1 1 d . . .
H46A H 0.1014 -0.0966 1.0932 0.077 Uiso 1 1 calc R . .
C47 C 0.10087(17) -0.0168(3) 1.0048(5) 0.0662(16) Uani 1 1 d . . .
H47A H 0.0728 -0.0253 0.9616 0.079 Uiso 1 1 calc R . .
C48 C 0.12470(15) 0.0384(3) 0.9884(4) 0.0566(13) Uani 1 1 d . . .
H48A H 0.1129 0.0673 0.9343 0.068 Uiso 1 1 calc R . .
Cl1 Cl 0.26934(6) 0.17500(11) 0.40889(14) 0.0376(4) Uani 0.50 1 d P . .
O3 O 0.2439(2) 0.1484(5) 0.3263(5) 0.071(2) Uani 0.50 1 d P . .
O4 O 0.2773(3) 0.2457(4) 0.3925(6) 0.072(2) Uani 0.50 1 d P . .
O5 O 0.30696(19) 0.1343(4) 0.4570(6) 0.065(2) Uani 0.50 1 d P . .
O6 O 0.24719(18) 0.1733(4) 0.4592(5) 0.0539(17) Uani 0.50 1 d P . .
O7 O 0.0255(5) 0.1037(10) 0.7705(13) 0.182(7) Uiso 0.50 1 d PD . .
H7 H 0.0414 0.1231 0.8210 0.273 Uiso 0.50 1 d P . .
C49 C 0.0619(5) 0.1104(9) 0.7491(11) 0.194(4) Uiso 0.50 1 d PD . .
H49A H 0.0787 0.0642 0.7666 0.291 Uiso 0.50 1 d P . .
H49B H 0.0800 0.1517 0.7841 0.291 Uiso 0.50 1 d P . .
H49C H 0.0531 0.1192 0.6840 0.291 Uiso 0.50 1 d P . .
O8 O -0.0356(3) 0.2697(6) 0.6344(7) 0.205(4) Uiso 1 1 d D . .
H8 H -0.0273 0.3124 0.6406 0.308 Uiso 1 1 d . . .
C50 C -0.0683(2) 0.2570(4) 0.5424(5) 0.189(2) Uiso 1 1 d D . .
H50A H -0.0903 0.2943 0.5292 0.283 Uiso 1 1 d . . .
H50B H -0.0803 0.2073 0.5374 0.283 Uiso 1 1 d . . .
H50C H -0.0560 0.2620 0.4980 0.283 Uiso 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'
Mn Mn 0.3368 0.7283 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Ni1 N3 103.21(11) . . ?
O1 Ni1 N4 99.73(12) . . ?
N3 Ni1 N4 90.26(12) . . ?
O1 Ni1 N1 92.06(11) . . ?
N3 Ni1 N1 164.49(11) . . ?
N4 Ni1 N1 89.80(12) . . ?
O1 Ni1 N6 95.75(11) . . ?
N3 Ni1 N6 88.55(12) . . ?
N4 Ni1 N6 164.33(12) . . ?
N1 Ni1 N6 87.22(12) . . ?
O1 Ni1 Ni2 174.01(8) . . ?
N3 Ni1 Ni2 82.32(8) . . ?
N4 Ni1 Ni2 82.36(9) . . ?
N1 Ni1 Ni2 82.31(8) . . ?
N6 Ni1 Ni2 81.99(8) . . ?
N2 Ni2 N2 179.75(19) . 2 ?
N2 Ni2 N5 90.13(9) . . ?
N2 Ni2 N5 90.13(9) 2 . ?
N2 Ni2 N7 89.87(9) . . ?
N2 Ni2 N7 89.87(9) 2 . ?
N5 Ni2 N7 180.000(1) . . ?
N2 Ni2 Ni1 89.43(9) . 2 ?
N2 Ni2 Ni1 90.57(9) 2 2 ?
N5 Ni2 Ni1 89.958(18) . 2 ?
N7 Ni2 Ni1 90.042(18) . 2 ?
N2 Ni2 Ni1 90.57(9) . . ?
N2 Ni2 Ni1 89.43(9) 2 . ?
N5 Ni2 Ni1 89.958(18) . . ?
N7 Ni2 Ni1 90.042(18) . . ?
Ni1 Ni2 Ni1 179.92(4) 2 . ?
N9 Mn1 N9 180.00(9) . 7_557 ?
N9 Mn1 N10 89.38(12) . . ?
N9 Mn1 N10 90.62(12) 7_557 . ?
N9 Mn1 N10 90.62(12) . 7_557 ?
N9 Mn1 N10 89.38(12) 7_557 7_557 ?
N10 Mn1 N10 180.0 . 7_557 ?
N9 Mn1 N8 90.23(11) . 7_557 ?
N9 Mn1 N8 89.77(11) 7_557 7_557 ?
N10 Mn1 N8 94.48(11) . 7_557 ?
N10 Mn1 N8 85.52(11) 7_557 7_557 ?
N9 Mn1 N8 89.77(11) . . ?
N9 Mn1 N8 90.23(11) 7_557 . ?
N10 Mn1 N8 85.52(11) . . ?
N10 Mn1 N8 94.48(11) 7_557 . ?
N8 Mn1 N8 180.000(1) 7_557 . ?
C21 O1 Ni1 135.5(3) . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Ni1 121.2(2) . . ?
C5 N1 Ni1 120.5(2) . . ?
C6 N2 C5 122.8(3) 2 . ?
C6 N2 Ni2 118.3(2) 2 . ?
C5 N2 Ni2 118.9(2) . . ?
C10 N3 C6 118.2(3) . . ?
C10 N3 Ni1 121.5(2) . . ?
C6 N3 Ni1 120.1(2) . . ?
C11 N4 C15 118.2(4) . . ?
C11 N4 Ni1 121.4(3) . . ?
C15 N4 Ni1 120.3(2) . . ?
C15 N5 C15 123.0(5) 2 . ?
C15 N5 Ni2 118.5(2) 2 . ?
C15 N5 Ni2 118.5(2) . . ?
C16 N6 C20 118.4(3) . . ?
C16 N6 Ni1 121.0(3) . . ?
C20 N6 Ni1 120.4(2) . . ?
C20 N7 C20 123.1(4) . 2 ?
C20 N7 Ni2 118.4(2) . . ?
C20 N7 Ni2 118.4(2) 2 . ?
C24 N8 C26 116.8(3) . . ?
C24 N8 Mn1 121.5(2) . . ?
C26 N8 Mn1 120.8(2) . . ?
C30 N9 C27 106.4(3) . . ?
C30 N9 Mn1 127.4(2) . . ?
C27 N9 Mn1 126.1(2) . . ?
C35 N10 C32 105.8(3) . . ?
C35 N10 Mn1 126.3(2) . . ?
C32 N10 Mn1 127.5(2) . . ?
N1 C1 C2 123.8(4) . . ?
C1 C2 C3 118.2(4) . . ?
C4 C3 C2 119.1(4) . . ?
C3 C4 C5 120.4(4) . . ?
N1 C5 N2 115.5(3) . . ?
N1 C5 C4 120.3(3) . . ?
N2 C5 C4 124.0(3) . . ?
N3 C6 N2 115.2(3) . 2 ?
N3 C6 C7 120.6(3) . . ?
N2 C6 C7 124.0(3) 2 . ?
C8 C7 C6 119.5(3) . . ?
C7 C8 C9 119.5(4) . . ?
C10 C9 C8 118.6(4) . . ?
N3 C10 C9 123.6(3) . . ?
N4 C11 C12 123.6(4) . . ?
C11 C12 C13 118.3(4) . . ?
C14 C13 C12 120.4(5) . . ?
C13 C14 C15 118.4(5) . . ?
N4 C15 N5 115.7(3) . . ?
N4 C15 C14 121.0(4) . . ?
N5 C15 C14 123.1(4) . . ?
N6 C16 C17 122.6(4) . . ?
C16 C17 C18 118.9(4) . . ?
C19 C18 C17 120.3(4) . . ?
C18 C19 C20 118.8(4) . . ?
N6 C20 N7 115.2(3) . . ?
N6 C20 C19 120.9(3) . . ?
N7 C20 C19 123.6(3) . . ?
O1 C21 O2 127.6(4) . . ?
O1 C21 C22 114.8(4) . . ?
O2 C21 C22 117.6(4) . . ?
C23 C22 C25 118.4(3) . . ?
C23 C22 C21 121.9(4) . . ?
C25 C22 C21 119.7(4) . . ?
C22 C23 C24 118.7(4) . . ?
N8 C24 C23 123.7(4) . . ?
C26 C25 C22 118.8(4) . . ?
N8 C26 C25 123.6(4) . . ?
N9 C27 C36 126.8(3) . 7_557 ?
N9 C27 C28 109.5(3) . . ?
C36 C27 C28 123.7(3) 7_557 . ?
C29 C28 C27 107.1(3) . . ?
C28 C29 C30 107.5(3) . . ?
N9 C30 C31 126.6(3) . . ?
N9 C30 C29 109.4(3) . . ?
C31 C30 C29 124.0(3) . . ?
C32 C31 C30 123.2(3) . . ?
C32 C31 C37 118.6(3) . . ?
C30 C31 C37 118.2(3) . . ?
N10 C32 C31 125.6(3) . . ?
N10 C32 C33 109.7(3) . . ?
C31 C32 C33 124.7(3) . . ?
C34 C33 C32 107.2(3) . . ?
C33 C34 C35 107.3(3) . . ?
N10 C35 C36 126.0(3) . . ?
N10 C35 C34 110.0(3) . . ?
C36 C35 C34 124.0(3) . . ?
C27 C36 C35 123.9(3) 7_557 . ?
C27 C36 C43 117.9(3) 7_557 . ?
C35 C36 C43 118.1(3) . . ?
C42 C37 C38 117.9(4) . . ?
C42 C37 C31 121.8(4) . . ?
C38 C37 C31 120.4(4) . . ?
C39 C38 C37 120.8(5) . . ?
C40 C39 C38 120.9(5) . . ?
C39 C40 C41 118.8(5) . . ?
C40 C41 C42 121.0(5) . . ?
C41 C42 C37 120.5(4) . . ?
C44 C43 C48 119.0(4) . . ?
C44 C43 C36 119.9(4) . . ?
C48 C43 C36 121.1(4) . . ?
C43 C44 C45 119.8(5) . . ?
C46 C45 C44 121.2(6) . . ?
C45 C46 C47 119.7(5) . . ?
C46 C47 C48 120.4(5) . . ?
C43 C48 C47 119.8(5) . . ?
O6 Cl1 O3 106.2(4) . . ?
O6 Cl1 O4 111.1(5) . . ?
O3 Cl1 O4 104.4(5) . . ?
O6 Cl1 O5 107.5(4) . . ?
O3 Cl1 O5 115.8(5) . . ?
O4 Cl1 O5 111.7(5) . . ?
C49 O7 O7 146(2) . 2_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.025(3) . ?
Ni1 N3 2.082(3) . ?
Ni1 N4 2.089(3) . ?
Ni1 N1 2.093(3) . ?
Ni1 N6 2.096(3) . ?
Ni1 Ni2 2.4088(4) . ?
Ni2 N2 1.877(3) . ?
Ni2 N2 1.877(3) 2 ?
Ni2 N5 1.886(4) . ?
Ni2 N7 1.888(4) . ?
Ni2 Ni1 2.4088(4) 2 ?
Mn1 N9 2.010(3) . ?
Mn1 N9 2.010(3) 7_557 ?
Mn1 N10 2.014(3) . ?
Mn1 N10 2.014(3) 7_557 ?
Mn1 N8 2.358(3) 7_557 ?
Mn1 N8 2.358(3) . ?
O1 C21 1.235(5) . ?
O2 C21 1.242(5) . ?
N1 C1 1.355(5) . ?
N1 C5 1.360(5) . ?
N2 C6 1.373(4) 2 ?
N2 C5 1.380(4) . ?
N3 C10 1.345(5) . ?
N3 C6 1.358(4) . ?
N4 C11 1.354(5) . ?
N4 C15 1.357(5) . ?
N5 C15 1.371(4) 2 ?
N5 C15 1.371(4) . ?
N6 C16 1.360(5) . ?
N6 C20 1.361(5) . ?
N7 C20 1.376(4) . ?
N7 C20 1.376(4) 2 ?
N8 C24 1.333(5) . ?
N8 C26 1.337(5) . ?
N9 C30 1.376(5) . ?
N9 C27 1.377(5) . ?
N10 C35 1.383(5) . ?
N10 C32 1.390(4) . ?
C1 C2 1.368(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.379(6) . ?
C4 C5 1.397(5) . ?
C6 N2 1.373(4) 2 ?
C6 C7 1.411(5) . ?
C7 C8 1.366(6) . ?
C8 C9 1.385(6) . ?
C9 C10 1.366(6) . ?
C11 C12 1.364(7) . ?
C12 C13 1.383(8) . ?
C13 C14 1.377(7) . ?
C14 C15 1.415(6) . ?
C16 C17 1.370(6) . ?
C17 C18 1.377(6) . ?
C18 C19 1.376(6) . ?
C19 C20 1.407(5) . ?
C21 C22 1.524(5) . ?
C22 C23 1.376(6) . ?
C22 C25 1.387(5) . ?
C23 C24 1.391(5) . ?
C25 C26 1.382(5) . ?
C27 C36 1.390(5) 7_557 ?
C27 C28 1.433(5) . ?
C28 C29 1.351(6) . ?
C29 C30 1.430(5) . ?
C30 C31 1.397(5) . ?
C31 C32 1.396(5) . ?
C31 C37 1.498(5) . ?
C32 C33 1.444(5) . ?
C33 C34 1.354(5) . ?
C34 C35 1.440(5) . ?
C35 C36 1.395(5) . ?
C36 C27 1.390(5) 7_557 ?
C36 C43 1.510(5) . ?
C37 C42 1.391(6) . ?
C37 C38 1.393(6) . ?
C38 C39 1.382(7) . ?
C39 C40 1.371(9) . ?
C40 C41 1.378(8) . ?
C41 C42 1.385(6) . ?
C43 C44 1.379(7) . ?
C43 C48 1.389(6) . ?
C44 C45 1.396(7) . ?
C45 C46 1.348(9) . ?
C46 C47 1.369(9) . ?
C47 C48 1.396(7) . ?
Cl1 O6 1.342(6) . ?
Cl1 O3 1.344(8) . ?
Cl1 O4 1.355(7) . ?
Cl1 O5 1.423(6) . ?
O7 C49 1.464(9) . ?
O7 O7 1.63(3) 2_556 ?
O8 C50 1.464(8) . ?
