#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:37:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179799 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009538.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_7009538
loop_
_publ_author_name
'Connelly, Neil G.'
'Hicks, Owen M.'
'Lewis, Gareth R.'
'Orpen, A. Guy'
'Wood, Andrew J.'
_publ_section_title
;
 Coordination chemistry of a bulky redox-active cyanomanganese carbonyl
 ligand: N-bound tetrahedral complexes of 3d metals
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1637
_journal_paper_doi               10.1039/b001782p
_journal_year                    2000
_chemical_formula_sum            'C60 H60 Cl2 Mn N Ni O3 P4'
_chemical_formula_weight         1151.59
_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
_cell_angle_alpha                111.382(7)
_cell_angle_beta                 106.904(6)
_cell_angle_gamma                98.725(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3705(12)
_cell_length_b                   14.325(2)
_cell_length_c                   17.179(2)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.71
_cell_volume                     2806.2(6)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17900
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepipeds
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.142
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_obs          0.0657
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0907P)²+6.2849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1914
_refine_ls_wR_factor_obs         0.1656
_reflns_number_observed          10285
_reflns_number_total             12277
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001782p.txt
_cod_data_source_block           3.thf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+6.2849P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+6.2849P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009538
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.60802(4) 0.22436(4) 0.13689(4) 0.03357(15) Uani 1 d . .
Cl1 Cl 0.61802(14) 0.15606(10) 0.23524(10) 0.0616(4) Uani 1 d . .
Cl2 Cl 0.46687(9) 0.22924(9) 0.03123(8) 0.0463(3) Uani 1 d . .
Mn1 Mn 0.82670(4) 0.59984(4) 0.27163(3) 0.01803(13) Uani 1 d . .
P1 P 0.65494(7) 0.61789(7) 0.22854(6) 0.0202(2) Uani 1 d . .
P2 P 0.77958(7) 0.57689(7) 0.12508(6) 0.0197(2) Uani 1 d . .
P3 P 0.87038(7) 0.61467(7) 0.41622(6) 0.0211(2) Uani 1 d . .
P4 P 0.99096(7) 0.56623(7) 0.31075(6) 0.0204(2) Uani 1 d . .
O1 O 0.9161(2) 0.8272(2) 0.3348(2) 0.0355(6) Uani 1 d . .
O2 O 0.6770(3) 0.1430(3) 0.0543(3) 0.0497(8) Uani 1 d . .
N1 N 0.7191(3) 0.3597(3) 0.1950(2) 0.0320(7) Uani 1 d . .
C1 C 0.6349(3) 0.5734(3) 0.1073(2) 0.0236(7) Uani 1 d . .
H1B H 0.5839(3) 0.5021(3) 0.0687(2) 0.028 Uiso 1 calc R .
H1C H 0.6116(3) 0.6230(3) 0.0833(2) 0.028 Uiso 1 calc R .
C2 C 0.5351(3) 0.5376(3) 0.2296(2) 0.0233(7) Uani 1 d . .
C3 C 0.5495(3) 0.4763(3) 0.2761(3) 0.0329(8) Uani 1 d . .
H3A H 0.6213(3) 0.4780(3) 0.3083(3) 0.039 Uiso 1 calc R .
C4 C 0.4601(3) 0.4123(4) 0.2764(3) 0.0425(10) Uani 1 d . .
H4A H 0.4708(3) 0.3697(4) 0.3076(3) 0.051 Uiso 1 calc R .
C5 C 0.3554(3) 0.4113(4) 0.2305(3) 0.0411(10) Uani 1 d . .
H5A H 0.2942(3) 0.3692(4) 0.2317(3) 0.049 Uiso 1 calc R .
C6 C 0.3397(3) 0.4712(4) 0.1833(3) 0.0366(9) Uani 1 d . .
H6A H 0.2677(3) 0.4690(4) 0.1512(3) 0.044 Uiso 1 calc R .
C7 C 0.4284(3) 0.5347(3) 0.1823(3) 0.0302(8) Uani 1 d . .
H7A H 0.4170(3) 0.5760(3) 0.1499(3) 0.036 Uiso 1 calc R .
C8 C 0.6317(3) 0.7474(3) 0.2631(3) 0.0261(7) Uani 1 d . .
C9 C 0.6016(4) 0.7854(3) 0.3378(3) 0.0384(9) Uani 1 d . .
H9A H 0.5914(4) 0.7438(3) 0.3687(3) 0.046 Uiso 1 calc R .
C10 C 0.5866(4) 0.8847(4) 0.3664(4) 0.0542(13) Uani 1 d . .
H10A H 0.5677(4) 0.9114(4) 0.4178(4) 0.065 Uiso 1 calc R .
C11 C 0.5990(4) 0.9451(4) 0.3203(4) 0.0517(12) Uani 1 d . .
H11A H 0.5854(4) 1.0115(4) 0.3386(4) 0.062 Uiso 1 calc R .
C12 C 0.6310(4) 0.9086(4) 0.2482(4) 0.0497(12) Uani 1 d . .
H12A H 0.6424(4) 0.9509(4) 0.2181(4) 0.060 Uiso 1 calc R .
C13 C 0.6469(4) 0.8091(3) 0.2192(3) 0.0398(9) Uani 1 d . .
H13A H 0.6682(4) 0.7837(3) 0.1690(3) 0.048 Uiso 1 calc R .
C14 C 0.8404(3) 0.6861(3) 0.1062(2) 0.0237(7) Uani 1 d . .
C15 C 0.7787(3) 0.7190(3) 0.0453(3) 0.0300(8) Uani 1 d . .
H15A H 0.7038(3) 0.6820(3) 0.0102(3) 0.036 Uiso 1 calc R .
C16 C 0.8271(4) 0.8054(4) 0.0363(3) 0.0395(10) Uani 1 d . .
H16A H 0.7846(4) 0.8278(4) -0.0044(3) 0.047 Uiso 1 calc R .
C17 C 0.9368(4) 0.8593(3) 0.0861(3) 0.0426(10) Uani 1 d . .
H17A H 0.9688(4) 0.9192(3) 0.0806(3) 0.051 Uiso 1 calc R .
C18 C 1.0001(3) 0.8251(3) 0.1446(3) 0.0366(9) Uani 1 d . .
H18A H 1.0758(3) 0.8601(3) 0.1772(3) 0.044 Uiso 1 calc R .
C19 C 0.9512(3) 0.7392(3) 0.1546(3) 0.0290(7) Uani 1 d . .
H19A H 0.9940(3) 0.7166(3) 0.1949(3) 0.035 Uiso 1 calc R .
C20 C 0.7701(3) 0.4626(3) 0.0256(2) 0.0249(7) Uani 1 d . .
C21 C 0.6932(3) 0.3666(3) -0.0055(3) 0.0310(8) Uani 1 d . .
H21A H 0.6455(3) 0.3604(3) 0.0250(3) 0.037 Uiso 1 calc R .
C22 C 0.6856(4) 0.2804(3) -0.0804(3) 0.0417(10) Uani 1 d . .
H22A H 0.6317(4) 0.2160(3) -0.1018(3) 0.050 Uiso 1 calc R .
C23 C 0.7574(4) 0.2880(4) -0.1246(3) 0.0451(11) Uani 1 d . .
H23A H 0.7525(4) 0.2288(4) -0.1758(3) 0.054 Uiso 1 calc R .
C24 C 0.8350(4) 0.3815(4) -0.0933(3) 0.0416(10) Uani 1 d . .
H24A H 0.8846(4) 0.3865(4) -0.1226(3) 0.050 Uiso 1 calc R .
C25 C 0.8415(3) 0.4688(3) -0.0194(3) 0.0305(8) Uani 1 d . .
H25A H 0.8947(3) 0.5332(3) 0.0010(3) 0.037 Uiso 1 calc R .
C26 C 0.9809(3) 0.5519(3) 0.4120(2) 0.0255(7) Uani 1 d . .
H26A H 0.9586(3) 0.4778(3) 0.4013(2) 0.031 Uiso 1 calc R .
H26B H 1.0489(3) 0.5910(3) 0.4662(2) 0.031 Uiso 1 calc R .
C27 C 0.7864(3) 0.5468(3) 0.4581(2) 0.0258(7) Uani 1 d . .
C28 C 0.7373(3) 0.6017(3) 0.5141(3) 0.0344(8) Uani 1 d . .
H28A H 0.7513(3) 0.6752(3) 0.5335(3) 0.041 Uiso 1 calc R .
C29 C 0.6679(4) 0.5498(4) 0.5419(3) 0.0445(11) Uani 1 d . .
H29A H 0.6348(4) 0.5883(4) 0.5798(3) 0.053 Uiso 1 calc R .
C30 C 0.6469(4) 0.4432(4) 0.5148(3) 0.0423(10) Uani 1 d . .
H30A H 0.6009(4) 0.4086(4) 0.5351(3) 0.051 Uiso 1 calc R .
C31 C 0.6931(3) 0.3870(4) 0.4579(3) 0.0391(10) Uani 1 d . .
H31A H 0.6779(3) 0.3134(4) 0.4384(3) 0.047 Uiso 1 calc R .
C32 C 0.7616(3) 0.4376(3) 0.4292(3) 0.0300(8) Uani 1 d . .
H32A H 0.7921(3) 0.3980(3) 0.3895(3) 0.036 Uiso 1 calc R .
C33 C 0.9352(3) 0.7426(3) 0.5132(2) 0.0263(7) Uani 1 d . .
C34 C 1.0254(4) 0.7598(3) 0.5882(3) 0.0363(9) Uani 1 d . .
H34A H 1.0524(4) 0.7028(3) 0.5903(3) 0.044 Uiso 1 calc R .
C35 C 1.0767(4) 0.8587(4) 0.6599(3) 0.0478(12) Uani 1 d . .
H35A H 1.1380(4) 0.8688(4) 0.7103(3) 0.057 Uiso 1 calc R .
C36 C 1.0379(5) 0.9425(4) 0.6573(3) 0.0517(13) Uani 1 d . .
H36A H 1.0738(5) 1.0105(4) 0.7054(3) 0.062 Uiso 1 calc R .
C37 C 0.9466(4) 0.9269(4) 0.5845(3) 0.0456(11) Uani 1 d . .
H37A H 0.9190(4) 0.9840(4) 0.5837(3) 0.055 Uiso 1 calc R .
C38 C 0.8952(3) 0.8277(3) 0.5125(3) 0.0342(8) Uani 1 d . .
H38A H 0.8330(3) 0.8176(3) 0.4628(3) 0.041 Uiso 1 calc R .
C39 C 1.0195(3) 0.4467(3) 0.2467(2) 0.0245(7) Uani 1 d . .
C40 C 1.0022(3) 0.4187(3) 0.1563(3) 0.0298(8) Uani 1 d . .
H40A H 0.9731(3) 0.4602(3) 0.1286(3) 0.036 Uiso 1 calc R .
C41 C 1.0267(3) 0.3309(3) 0.1058(3) 0.0359(9) Uani 1 d . .
H41A H 1.0156(3) 0.3131(3) 0.0444(3) 0.043 Uiso 1 calc R .
C42 C 1.0678(3) 0.2690(3) 0.1469(3) 0.0352(9) Uani 1 d . .
H42A H 1.0843(3) 0.2085(3) 0.1132(3) 0.042 Uiso 1 calc R .
C43 C 1.0844(3) 0.2959(3) 0.2365(3) 0.0366(9) Uani 1 d . .
H43A H 1.1113(3) 0.2532(3) 0.2638(3) 0.044 Uiso 1 calc R .
C44 C 1.0619(3) 0.3854(3) 0.2873(3) 0.0318(8) Uani 1 d . .
H44A H 1.0754(3) 0.4045(3) 0.3493(3) 0.038 Uiso 1 calc R .
C45 C 1.1221(3) 0.6661(3) 0.3537(2) 0.0264(7) Uani 1 d . .
C46 C 1.2062(3) 0.6460(3) 0.3233(3) 0.0344(8) Uani 1 d . .
H46A H 1.1975(3) 0.5781(3) 0.2799(3) 0.041 Uiso 1 calc R .
C47 C 1.3033(4) 0.7258(4) 0.3570(4) 0.0468(11) Uani 1 d . .
H47A H 1.3597(4) 0.7118(4) 0.3354(4) 0.056 Uiso 1 calc R .
C48 C 1.3182(4) 0.8236(4) 0.4205(4) 0.0516(13) Uani 1 d . .
H48A H 1.3844(4) 0.8771(4) 0.4427(4) 0.062 Uiso 1 calc R .
C49 C 1.2354(4) 0.8443(4) 0.4525(4) 0.0477(11) Uani 1 d . .
H49A H 1.2457(4) 0.9117(4) 0.4976(4) 0.057 Uiso 1 calc R .
C50 C 1.1382(3) 0.7664(3) 0.4185(3) 0.0363(9) Uani 1 d . .
H50A H 1.0816(3) 0.7815(3) 0.4396(3) 0.044 Uiso 1 calc R .
C51 C 0.8826(3) 0.7381(3) 0.3111(2) 0.0243(7) Uani 1 d . .
C52 C 0.7609(3) 0.4489(3) 0.2248(2) 0.0237(7) Uani 1 d . .
C53 C 0.6203(5) 0.0420(4) -0.0213(4) 0.061(2) Uani 1 d . .
H53A H 0.5564(5) 0.0466(4) -0.0652(4) 0.074 Uiso 1 calc R .
H53B H 0.5944(5) -0.0097(4) -0.0007(4) 0.074 Uiso 1 calc R .
C54 C 0.6998(6) 0.0105(5) -0.0635(6) 0.084(2) Uani 1 d . .
H54A H 0.6923(6) -0.0652(5) -0.0824(6) 0.100 Uiso 1 calc R .
H54B H 0.6890(6) 0.0255(5) -0.1168(6) 0.100 Uiso 1 calc R .
C55 C 0.8075(6) 0.0744(6) 0.0081(7) 0.108(3) Uani 1 d . .
H55A H 0.8515(6) 0.1116(6) -0.0149(7) 0.130 Uiso 1 calc R .
H55B H 0.8472(6) 0.0288(6) 0.0276(7) 0.130 Uiso 1 calc R .
C56 C 0.7907(5) 0.1528(7) 0.0872(5) 0.077(2) Uani 1 d . .
H56A H 0.8113(5) 0.1359(7) 0.1396(5) 0.093 Uiso 1 calc R .
H56B H 0.8347(5) 0.2248(7) 0.1053(5) 0.093 Uiso 1 calc R .
O3 O 0.6044(8) -0.0793(8) -0.4017(7) 0.171(4) Uani 1 d . .
C57 C 0.5826(13) -0.1740(10) -0.3927(16) 0.195(9) Uani 1 d . .
H57A H 0.5756(13) -0.2327(10) -0.4489(16) 0.234 Uiso 1 calc R .
H57B H 0.5119(13) -0.1860(10) -0.3851(16) 0.234 Uiso 1 calc R .
C58 C 0.7547(9) -0.0820(8) -0.2831(8) 0.119(4) Uani 1 d . .
H58A H 0.8128(9) -0.0980(8) -0.3062(8) 0.142 Uiso 1 calc R .
H58B H 0.7873(9) -0.0470(8) -0.2163(8) 0.142 Uiso 1 calc R .
C59 C 0.6702(15) -0.1741(9) -0.3139(9) 0.150(6) Uani 1 d . .
H59A H 0.6426(15) -0.1727(9) -0.2660(9) 0.180 Uiso 1 calc R .
H59B H 0.6960(15) -0.2369(9) -0.3333(9) 0.180 Uiso 1 calc R .
C60 C 0.7006(12) -0.0141(9) -0.3197(12) 0.176(7) Uani 1 d . .
H60A H 0.6787(12) 0.0342(9) -0.2740(12) 0.211 Uiso 1 calc R .
H60B H 0.7527(12) 0.0284(9) -0.3333(12) 0.211 Uiso 1 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 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'
P P 0.1023 0.0942 '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'
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'
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
N1 Ni1 O2 97.90(14) . . ?
N1 Ni1 Cl1 109.34(11) . . ?
O2 Ni1 Cl1 104.92(12) . . ?
N1 Ni1 Cl2 108.00(11) . . ?
O2 Ni1 Cl2 97.83(11) . . ?
Cl1 Ni1 Cl2 132.54(6) . . ?
C51 Mn1 C52 177.72(14) . . ?
C51 Mn1 P4 95.72(11) . . ?
C52 Mn1 P4 86.18(10) . . ?
C51 Mn1 P1 89.44(11) . . ?
C52 Mn1 P1 88.66(10) . . ?
P4 Mn1 P1 174.83(4) . . ?
C51 Mn1 P2 90.42(12) . . ?
C52 Mn1 P2 87.84(11) . . ?
P4 Mn1 P2 106.49(4) . . ?
P1 Mn1 P2 73.73(3) . . ?
C51 Mn1 P3 92.23(12) . . ?
C52 Mn1 P3 89.51(11) . . ?
P4 Mn1 P3 73.33(3) . . ?
P1 Mn1 P3 106.20(4) . . ?
P2 Mn1 P3 177.35(4) . . ?
C2 P1 C8 102.2(2) . . ?
C2 P1 C1 105.6(2) . . ?
C8 P1 C1 105.0(2) . . ?
C2 P1 Mn1 124.68(12) . . ?
C8 P1 Mn1 121.42(12) . . ?
C1 P1 Mn1 94.79(11) . . ?
C14 P2 C20 102.0(2) . . ?
C14 P2 C1 107.6(2) . . ?
C20 P2 C1 103.9(2) . . ?
C14 P2 Mn1 117.13(12) . . ?
C20 P2 Mn1 128.84(12) . . ?
C1 P2 Mn1 94.67(11) . . ?
C33 P3 C27 101.1(2) . . ?
C33 P3 C26 105.2(2) . . ?
C27 P3 C26 105.3(2) . . ?
C33 P3 Mn1 120.72(12) . . ?
C27 P3 Mn1 127.31(12) . . ?
C26 P3 Mn1 93.87(12) . . ?
C39 P4 C45 102.1(2) . . ?
C39 P4 C26 104.8(2) . . ?
C45 P4 C26 104.8(2) . . ?
C39 P4 Mn1 124.64(12) . . ?
C45 P4 Mn1 122.82(12) . . ?
C26 P4 Mn1 94.09(11) . . ?
C56 O2 C53 109.3(4) . . ?
C56 O2 Ni1 120.7(4) . . ?
C53 O2 Ni1 124.0(3) . . ?
C52 N1 Ni1 162.0(3) . . ?
P2 C1 P1 95.1(2) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 P1 119.5(3) . . ?
C7 C2 P1 121.5(3) . . ?
C2 C3 C4 120.9(4) . . ?
C5 C4 C3 119.4(4) . . ?
C6 C5 C4 120.3(4) . . ?
C5 C6 C7 120.6(4) . . ?
C6 C7 C2 119.7(4) . . ?
C13 C8 C9 119.7(4) . . ?
C13 C8 P1 121.5(3) . . ?
C9 C8 P1 118.7(3) . . ?
C10 C9 C8 119.4(4) . . ?
C11 C10 C9 120.6(5) . . ?
C12 C11 C10 119.8(4) . . ?
C11 C12 C13 120.0(5) . . ?
C8 C13 C12 120.4(4) . . ?
C19 C14 C15 118.9(3) . . ?
C19 C14 P2 119.0(3) . . ?
C15 C14 P2 122.1(3) . . ?
C16 C15 C14 120.1(4) . . ?
C17 C16 C15 120.6(4) . . ?
C16 C17 C18 119.9(4) . . ?
C19 C18 C17 119.5(4) . . ?
C14 C19 C18 120.9(4) . . ?
C21 C20 C25 118.3(4) . . ?
C21 C20 P2 120.5(3) . . ?
C25 C20 P2 121.1(3) . . ?
C22 C21 C20 120.8(4) . . ?
C21 C22 C23 120.0(4) . . ?
C24 C23 C22 119.6(4) . . ?
C23 C24 C25 120.5(4) . . ?
C24 C25 C20 120.7(4) . . ?
P3 C26 P4 95.0(2) . . ?
C28 C27 C32 117.8(3) . . ?
C28 C27 P3 120.1(3) . . ?
C32 C27 P3 121.8(3) . . ?
C27 C28 C29 120.7(4) . . ?
C30 C29 C28 120.6(4) . . ?
C29 C30 C31 119.6(4) . . ?
C30 C31 C32 120.4(4) . . ?
C31 C32 C27 120.9(4) . . ?
C34 C33 C38 118.3(4) . . ?
C34 C33 P3 122.1(3) . . ?
C38 C33 P3 119.6(3) . . ?
C35 C34 C33 121.5(4) . . ?
C36 C35 C34 119.6(4) . . ?
C35 C36 C37 120.0(4) . . ?
C36 C37 C38 120.3(4) . . ?
C37 C38 C33 120.3(4) . . ?
C40 C39 C44 119.3(3) . . ?
C40 C39 P4 119.1(3) . . ?
C44 C39 P4 121.5(3) . . ?
C39 C40 C41 121.2(4) . . ?
C40 C41 C42 119.0(4) . . ?
C43 C42 C41 120.1(4) . . ?
C42 C43 C44 120.5(4) . . ?
C39 C44 C43 119.8(4) . . ?
C46 C45 C50 118.4(4) . . ?
C46 C45 P4 122.5(3) . . ?
C50 C45 P4 119.0(3) . . ?
C45 C46 C47 120.0(4) . . ?
C48 C47 C46 121.0(4) . . ?
C47 C48 C49 119.6(4) . . ?
C50 C49 C48 119.9(5) . . ?
C49 C50 C45 121.1(4) . . ?
O1 C51 Mn1 178.2(3) . . ?
N1 C52 Mn1 177.8(3) . . ?
O2 C53 C54 106.7(5) . . ?
C55 C54 C53 104.4(6) . . ?
C54 C55 C56 108.7(6) . . ?
O2 C56 C55 104.3(5) . . ?
C57 O3 C60 101.5(12) . . ?
O3 C57 C59 113.2(11) . . ?
C59 C58 C60 104.9(11) . . ?
C58 C59 C57 104.3(10) . . ?
O3 C60 C58 110.0(10) . . ?
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 N1 1.953(3) . ?
Ni1 O2 2.026(3) . ?
Ni1 Cl1 2.2232(14) . ?
Ni1 Cl2 2.2365(12) . ?
Mn1 C51 1.794(4) . ?
Mn1 C52 1.959(4) . ?
Mn1 P4 2.2815(9) . ?
Mn1 P1 2.2848(9) . ?
Mn1 P2 2.2924(10) . ?
Mn1 P3 2.3000(10) . ?
P1 C2 1.835(4) . ?
P1 C8 1.836(4) . ?
P1 C1 1.863(4) . ?
P2 C14 1.831(4) . ?
P2 C20 1.841(4) . ?
P2 C1 1.858(3) . ?
P3 C33 1.827(4) . ?
P3 C27 1.836(4) . ?
P3 C26 1.849(4) . ?
P4 C39 1.832(4) . ?
P4 C45 1.839(4) . ?
P4 C26 1.863(4) . ?
O1 C51 1.155(4) . ?
O2 C56 1.424(6) . ?
O2 C53 1.441(6) . ?
N1 C52 1.162(5) . ?
C2 C3 1.385(5) . ?
C2 C7 1.408(5) . ?
C3 C4 1.393(6) . ?
C4 C5 1.388(6) . ?
C5 C6 1.379(6) . ?
C6 C7 1.388(6) . ?
C8 C13 1.382(6) . ?
C8 C9 1.401(6) . ?
C9 C10 1.392(6) . ?
C10 C11 1.392(8) . ?
C11 C12 1.377(8) . ?
C12 C13 1.400(6) . ?
C14 C19 1.395(5) . ?
C14 C15 1.404(5) . ?
C15 C16 1.390(6) . ?
C16 C17 1.387(7) . ?
C17 C18 1.397(7) . ?
C18 C19 1.396(5) . ?
C20 C21 1.396(5) . ?
C20 C25 1.402(5) . ?
C21 C22 1.385(6) . ?
C22 C23 1.400(7) . ?
C23 C24 1.376(7) . ?
C24 C25 1.389(6) . ?
C27 C28 1.396(5) . ?
C27 C32 1.408(5) . ?
C28 C29 1.397(6) . ?
C29 C30 1.380(7) . ?
C30 C31 1.383(7) . ?
C31 C32 1.389(6) . ?
C33 C34 1.396(5) . ?
C33 C38 1.405(5) . ?
C34 C35 1.391(6) . ?
C35 C36 1.388(8) . ?
C36 C37 1.389(7) . ?
C37 C38 1.397(6) . ?
C39 C40 1.390(5) . ?
C39 C44 1.395(5) . ?
C40 C41 1.392(6) . ?
C41 C42 1.401(6) . ?
C42 C43 1.382(6) . ?
C43 C44 1.396(6) . ?
C45 C46 1.396(5) . ?
C45 C50 1.397(6) . ?
C46 C47 1.400(6) . ?
C47 C48 1.366(8) . ?
C48 C49 1.398(7) . ?
C49 C50 1.384(6) . ?
C53 C54 1.489(8) . ?
C54 C55 1.474(11) . ?
C55 C56 1.516(11) . ?
O3 C57 1.42(2) . ?
O3 C60 1.46(2) . ?
C57 C59 1.51(2) . ?
C58 C59 1.410(14) . ?
C58 C60 1.50(2) . ?
