#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:37:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179799 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009537.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_7009537
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 Mn2 N O3 P4'
_chemical_formula_weight         1147.83
_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                110.087(9)
_cell_angle_beta                 106.829(8)
_cell_angle_gamma                99.213(8)
_cell_formula_units_Z            2
_cell_length_a                   13.3946(13)
_cell_length_b                   14.3660(8)
_cell_length_c                   16.995(2)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      1.69
_cell_volume                     2814.6(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      73(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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17706
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'square plates'
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         12183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.026
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         0.040
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+2.8684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0978
_refine_ls_wR_factor_obs         0.0885
_reflns_number_observed          11037
_reflns_number_total             12194
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001782p.txt
_cod_data_source_block           2.thf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+2.8684P] 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^)+(0.0382P)^2^+2.8684P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2814.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009537
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
Mn1 Mn 0.17121(2) 0.39671(2) 0.22804(2) 0.01953(7) Uani 1 d . .
Mn2 Mn 0.38824(3) 0.77330(2) 0.35482(2) 0.03569(9) Uani 1 d . .
Cl1 Cl 0.41055(7) 0.84560(5) 0.25655(5) 0.0627(2) Uani 1 d . .
Cl2 Cl 0.53411(5) 0.77335(5) 0.46910(5) 0.0500(2) Uani 1 d . .
P1 P 0.00619(4) 0.42790(4) 0.18712(3) 0.02215(10) Uani 1 d . .
P2 P 0.12825(4) 0.38207(4) 0.08286(3) 0.02212(10) Uani 1 d . .
P3 P 0.21983(4) 0.41997(4) 0.37551(3) 0.02149(10) Uani 1 d . .
P4 P 0.34332(4) 0.38055(4) 0.27104(3) 0.02156(10) Uani 1 d . .
N1 N 0.26598(15) 0.63456(13) 0.29523(13) 0.0332(4) Uani 1 d . .
O1 O 0.08263(14) 0.17191(11) 0.17029(11) 0.0394(4) Uani 1 d . .
C1 C 0.0171(2) 0.4431(2) 0.08568(13) 0.0264(4) Uani 1 d . .
H1B H -0.0490(2) 0.4051(2) 0.03251(13) 0.032 Uiso 1 calc R .
H1C H 0.0385(2) 0.5151(2) 0.09511(13) 0.032 Uiso 1 calc R .
C2 C -0.12443(15) 0.3287(2) 0.14474(13) 0.0277(4) Uani 1 d . .
C3 C -0.2086(2) 0.3479(2) 0.1744(2) 0.0363(5) Uani 1 d . .
H3A H -0.1998(2) 0.4131(2) 0.2170(2) 0.044 Uiso 1 calc R .
C4 C -0.3061(2) 0.2701(2) 0.1408(2) 0.0476(6) Uani 1 d . .
H4A H -0.3617(2) 0.2834(2) 0.1615(2) 0.057 Uiso 1 calc R .
C5 C -0.3203(2) 0.1733(2) 0.0769(2) 0.0530(7) Uani 1 d . .
H5A H -0.3856(2) 0.1217(2) 0.0540(2) 0.064 Uiso 1 calc R .
C6 C -0.2372(2) 0.1534(2) 0.0469(2) 0.0504(6) Uani 1 d . .
H6A H -0.2468(2) 0.0882(2) 0.0038(2) 0.061 Uiso 1 calc R .
C7 C -0.1394(2) 0.2302(2) 0.0810(2) 0.0382(5) Uani 1 d . .
H7A H -0.0835(2) 0.2159(2) 0.0612(2) 0.046 Uiso 1 calc R .
C8 C -0.02355(14) 0.54515(15) 0.24858(13) 0.0251(4) Uani 1 d . .
C9 C -0.0029(2) 0.5756(2) 0.34044(14) 0.0313(4) Uani 1 d . .
H9A H 0.0276(2) 0.5370(2) 0.36971(14) 0.038 Uiso 1 calc R .
C10 C -0.0273(2) 0.6624(2) 0.38850(15) 0.0366(5) Uani 1 d . .
H10A H -0.0147(2) 0.6809(2) 0.44936(15) 0.044 Uiso 1 calc R .
C11 C -0.0705(2) 0.7219(2) 0.3461(2) 0.0366(5) Uani 1 d . .
H11A H -0.0858(2) 0.7809(2) 0.3786(2) 0.044 Uiso 1 calc R .
C12 C -0.0908(2) 0.6929(2) 0.2550(2) 0.0377(5) Uani 1 d . .
H12A H -0.1193(2) 0.7328(2) 0.2264(2) 0.045 Uiso 1 calc R .
C13 C -0.0687(2) 0.6043(2) 0.20632(14) 0.0324(4) Uani 1 d . .
H13A H -0.0841(2) 0.5844(2) 0.14490(14) 0.039 Uiso 1 calc R .
C14 C 0.0642(2) 0.2558(2) -0.01325(13) 0.0286(4) Uani 1 d . .
C15 C 0.1018(2) 0.1714(2) -0.01077(15) 0.0363(5) Uani 1 d . .
H15A H 0.1614(2) 0.1800(2) 0.03854(15) 0.044 Uiso 1 calc R .
C16 C 0.0500(3) 0.0742(2) -0.0822(2) 0.0518(7) Uani 1 d . .
H16A H 0.0753(3) 0.0181(2) -0.0803(2) 0.062 Uiso 1 calc R .
C17 C -0.0383(3) 0.0604(2) -0.1558(2) 0.0600(8) Uani 1 d . .
H17A H -0.0728(3) -0.0049(2) -0.2028(2) 0.072 Uiso 1 calc R .
C18 C -0.0756(3) 0.1432(2) -0.1597(2) 0.0555(7) Uani 1 d . .
H18A H -0.1350(3) 0.1339(2) -0.2094(2) 0.067 Uiso 1 calc R .
C19 C -0.0242(2) 0.2409(2) -0.08913(15) 0.0410(5) Uani 1 d . .
H19A H -0.0489(2) 0.2969(2) -0.09250(15) 0.049 Uiso 1 calc R .
C20 C 0.21386(15) 0.4500(2) 0.04073(12) 0.0252(4) Uani 1 d . .
C21 C 0.2661(2) 0.3960(2) -0.01171(14) 0.0335(4) Uani 1 d . .
H21A H 0.2537(2) 0.3252(2) -0.02820(14) 0.040 Uiso 1 calc R .
C22 C 0.3368(2) 0.4473(2) -0.0396(2) 0.0409(5) Uani 1 d . .
H22A H 0.3718(2) 0.4107(2) -0.0739(2) 0.049 Uiso 1 calc R .
C23 C 0.3551(2) 0.5524(2) -0.0164(2) 0.0414(5) Uani 1 d . .
H23A H 0.4007(2) 0.5861(2) -0.0365(2) 0.050 Uiso 1 calc R .
C24 C 0.3051(2) 0.6075(2) 0.0369(2) 0.0367(5) Uani 1 d . .
H24A H 0.3178(2) 0.6783(2) 0.0531(2) 0.044 Uiso 1 calc R .
C25 C 0.2360(2) 0.5571(2) 0.06621(14) 0.0288(4) Uani 1 d . .
H25A H 0.2042(2) 0.5948(2) 0.10312(14) 0.035 Uiso 1 calc R .
C26 C 0.36322(15) 0.4217(2) 0.39201(12) 0.0260(4) Uani 1 d . .
H26A H 0.38508(15) 0.3723(2) 0.41541(12) 0.031 Uiso 1 calc R .
H26B H 0.41398(15) 0.4902(2) 0.42968(12) 0.031 Uiso 1 calc R .
C27 C 0.1592(2) 0.31341(15) 0.39818(13) 0.0264(4) Uani 1 d . .
C28 C 0.0486(2) 0.2612(2) 0.35089(14) 0.0323(4) Uani 1 d . .
H28A H 0.0065(2) 0.2830(2) 0.31059(14) 0.039 Uiso 1 calc R .
C29 C 0.0006(2) 0.1769(2) 0.3634(2) 0.0422(5) Uani 1 d . .
H29A H -0.0734(2) 0.1429(2) 0.3321(2) 0.051 Uiso 1 calc R .
C30 C 0.0635(2) 0.1437(2) 0.4227(2) 0.0470(6) Uani 1 d . .
H30A H 0.0321(2) 0.0863(2) 0.4301(2) 0.056 Uiso 1 calc R .
C31 C 0.1726(2) 0.1957(2) 0.4708(2) 0.0450(6) Uani 1 d . .
H31A H 0.2142(2) 0.1735(2) 0.5110(2) 0.054 Uiso 1 calc R .
C32 C 0.2208(2) 0.2810(2) 0.45960(15) 0.0344(4) Uani 1 d . .
H32A H 0.2941(2) 0.3164(2) 0.49308(15) 0.041 Uiso 1 calc R .
C33 C 0.2311(2) 0.53410(15) 0.47356(12) 0.0260(4) Uani 1 d . .
C34 C 0.3089(2) 0.6279(2) 0.50161(14) 0.0336(4) Uani 1 d . .
H34A H 0.3554(2) 0.6324(2) 0.47080(14) 0.040 Uiso 1 calc R .
C35 C 0.3174(2) 0.7148(2) 0.5754(2) 0.0445(6) Uani 1 d . .
H35A H 0.3705(2) 0.7765(2) 0.5946(2) 0.053 Uiso 1 calc R .
C36 C 0.2469(3) 0.7093(2) 0.6202(2) 0.0503(6) Uani 1 d . .
H36A H 0.2528(3) 0.7673(2) 0.6695(2) 0.060 Uiso 1 calc R .
C37 C 0.1678(2) 0.6179(2) 0.5920(2) 0.0440(6) Uani 1 d . .
H37A H 0.1196(2) 0.6149(2) 0.6216(2) 0.053 Uiso 1 calc R .
C38 C 0.1600(2) 0.5301(2) 0.51922(14) 0.0321(4) Uani 1 d . .
H38A H 0.1071(2) 0.4684(2) 0.50093(14) 0.039 Uiso 1 calc R .
C39 C 0.3674(2) 0.25382(15) 0.23629(13) 0.0270(4) Uani 1 d . .
C40 C 0.3545(2) 0.1901(2) 0.2809(2) 0.0406(5) Uani 1 d . .
H40A H 0.3346(2) 0.2127(2) 0.3309(2) 0.049 Uiso 1 calc R .
C41 C 0.3711(2) 0.0927(2) 0.2513(2) 0.0499(6) Uani 1 d . .
H41A H 0.3627(2) 0.0509(2) 0.2817(2) 0.060 Uiso 1 calc R .
C42 C 0.3998(2) 0.0581(2) 0.1773(2) 0.0519(7) Uani 1 d . .
H42A H 0.4118(2) -0.0065(2) 0.1581(2) 0.062 Uiso 1 calc R .
C43 C 0.4107(2) 0.1197(2) 0.1312(2) 0.0521(7) Uani 1 d . .
H43A H 0.4289(2) 0.0957(2) 0.0805(2) 0.062 Uiso 1 calc R .
C44 C 0.3947(2) 0.2172(2) 0.1605(2) 0.0390(5) Uani 1 d . .
H44A H 0.4023(2) 0.2582(2) 0.1293(2) 0.047 Uiso 1 calc R .
C45 C 0.46247(15) 0.46158(15) 0.26969(12) 0.0245(4) Uani 1 d . .
C46 C 0.4479(2) 0.5266(2) 0.22517(14) 0.0305(4) Uani 1 d . .
H46A H 0.3778(2) 0.5269(2) 0.19541(14) 0.037 Uiso 1 calc R .
C47 C 0.5367(2) 0.5910(2) 0.2247(2) 0.0385(5) Uani 1 d . .
H47A H 0.5259(2) 0.6341(2) 0.1948(2) 0.046 Uiso 1 calc R .
C48 C 0.6409(2) 0.5909(2) 0.2687(2) 0.0401(5) Uani 1 d . .
H48A H 0.7006(2) 0.6340(2) 0.2686(2) 0.048 Uiso 1 calc R .
C49 C 0.6564(2) 0.5264(2) 0.3130(2) 0.0400(5) Uani 1 d . .
H49A H 0.7267(2) 0.5263(2) 0.3426(2) 0.048 Uiso 1 calc R .
C50 C 0.5682(2) 0.4620(2) 0.31378(15) 0.0336(4) Uani 1 d . .
H50A H 0.5795(2) 0.4189(2) 0.34369(15) 0.040 Uiso 1 calc R .
C51 C 0.1165(2) 0.26017(15) 0.19230(13) 0.0257(4) Uani 1 d . .
C52 C 0.23065(15) 0.54573(15) 0.26997(12) 0.0243(4) Uani 1 d . .
O2 O 0.3179(2) 0.8671(2) 0.4395(2) 0.0450(6) Uani 0.80 d P 1
C53 C 0.3754(4) 0.9598(3) 0.5213(3) 0.0635(12) Uani 0.80 d P 1
H53A H 0.4052(4) 1.0159(3) 0.5078(3) 0.076 Uiso 0.80 calc PR 1
H53B H 0.4347(4) 0.9480(3) 0.5618(3) 0.076 Uiso 0.80 calc PR 1
C54 C 0.2944(5) 0.9858(5) 0.5636(5) 0.078(2) Uani 0.80 d P 1
H54A H 0.3057(5) 0.9688(5) 0.6154(5) 0.094 Uiso 0.80 calc PR 1
H54B H 0.2996(5) 1.0589(5) 0.5827(5) 0.094 Uiso 0.80 calc PR 1
C56 C 0.2028(6) 0.8554(7) 0.4120(5) 0.109(3) Uani 0.80 d P 1
H56A H 0.1620(6) 0.7840(7) 0.3923(5) 0.131 Uiso 0.80 calc PR 1
H56B H 0.1783(6) 0.8768(7) 0.3632(5) 0.131 Uiso 0.80 calc PR 1
O2' O 0.2866(8) 0.8640(7) 0.3884(8) 0.046(2) Uani 0.20 d P 2
C53' C 0.3373(12) 0.9741(10) 0.4466(13) 0.058(4) Uani 0.20 d P 2
H53C H 0.3045(12) 1.0164(10) 0.4193(13) 0.070 Uiso 0.20 calc PR 2
H53D H 0.4150(12) 0.9933(10) 0.4596(13) 0.070 Uiso 0.20 calc PR 2
C54' C 0.3149(19) 0.9845(14) 0.5294(13) 0.060(5) Uani 0.20 d P 2
H54C H 0.3281(19) 1.0567(14) 0.5677(13) 0.072 Uiso 0.20 calc PR 2
H54D H 0.3601(19) 0.9544(14) 0.5634(13) 0.072 Uiso 0.20 calc PR 2
C56' C 0.2007(13) 0.8301(9) 0.4192(9) 0.019(2) Uiso 0.20 d P 2
H56C H 0.2183(13) 0.7800(9) 0.4432(9) 0.023 Uiso 0.20 calc PR 2
H56D H 0.1318(13) 0.7966(9) 0.3683(9) 0.023 Uiso 0.20 calc PR 2
C55 C 0.1893(3) 0.9225(3) 0.4924(4) 0.100(2) Uani 1 d . .
H55A H 0.1471(3) 0.9671(3) 0.4773(4) 0.120 Uiso 1 calc R 1
H55B H 0.1495(3) 0.8806(3) 0.5139(4) 0.120 Uiso 1 calc R 1
O3 O 0.6722(6) 0.8219(4) 0.1785(5) 0.207(3) Uani 1 d . .
C57 C 0.5862(6) 0.8286(5) 0.0999(5) 0.107(2) Uani 0.80 d P 1
H57A H 0.5883(6) 0.7832(5) 0.0433(5) 0.128 Uiso 0.80 calc PR 1
H57B H 0.5144(6) 0.8051(5) 0.1004(5) 0.128 Uiso 0.80 calc PR 1
C58 C 0.6040(5) 0.9286(4) 0.1058(4) 0.087(2) Uani 0.80 d P 1
H58A H 0.6168(5) 0.9311(4) 0.0531(4) 0.104 Uiso 0.80 calc PR 1
H58B H 0.5407(5) 0.9523(4) 0.1085(4) 0.104 Uiso 0.80 calc PR 1
C59 C 0.6905(11) 0.9888(7) 0.1800(7) 0.192(6) Uani 0.80 d P 1
H59A H 0.6671(11) 1.0295(7) 0.2262(7) 0.231 Uiso 0.80 calc PR 1
H59B H 0.7366(11) 1.0361(7) 0.1670(7) 0.231 Uiso 0.80 calc PR 1
C60 C 0.7580(8) 0.9199(7) 0.2161(6) 0.121(4) Uani 0.80 d P 1
H60A H 0.8158(8) 0.9117(7) 0.1930(6) 0.145 Uiso 0.80 calc PR 1
H60B H 0.7886(8) 0.9488(7) 0.2815(6) 0.145 Uiso 0.80 calc PR 1
C57' C 0.6359(18) 0.9079(18) 0.0940(15) 0.063(5) Uiso 0.20 d P 2
C58' C 0.7425(16) 0.9920(29) 0.2138(46) 0.186(28) Uani 0.20 d P 2
C59' C 0.7191(40) 0.9845(28) 0.2466(22) 0.138(16) Uani 0.20 d P 2
H59C H 0.6401(40) 0.9650(28) 0.2230(22) 0.165 Uiso 0.20 calc PR 2
H59D H 0.7482(40) 1.0442(28) 0.3042(22) 0.165 Uiso 0.20 calc PR 2
C60' C 0.7613(55) 0.8991(34) 0.2508(31) 0.201(29) Uani 0.20 d P 2
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'
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
C51 Mn1 C52 178.53(8) . . ?
C51 Mn1 P1 95.47(6) . . ?
C52 Mn1 P1 84.56(6) . . ?
C51 Mn1 P4 89.66(6) . . ?
C52 Mn1 P4 90.33(6) . . ?
P1 Mn1 P4 174.79(2) . . ?
C51 Mn1 P3 90.10(6) . . ?
C52 Mn1 P3 88.49(6) . . ?
P1 Mn1 P3 107.07(2) . . ?
P4 Mn1 P3 73.74(2) . . ?
C51 Mn1 P2 92.83(6) . . ?
C52 Mn1 P2 88.59(6) . . ?
P1 Mn1 P2 73.39(2) . . ?
P4 Mn1 P2 105.53(2) . . ?
P3 Mn1 P2 176.98(2) . . ?
N1 Mn2 O2' 94.3(3) . . ?
N1 Mn2 O2 98.88(9) . . ?
N1 Mn2 Cl1 114.53(6) . . ?
O2' Mn2 Cl1 90.1(3) . . ?
O2 Mn2 Cl1 107.73(8) . . ?
N1 Mn2 Cl2 110.97(6) . . ?
O2' Mn2 Cl2 119.4(3) . . ?
O2 Mn2 Cl2 97.46(8) . . ?
Cl1 Mn2 Cl2 122.72(3) . . ?
C8 P1 C2 102.05(9) . . ?
C8 P1 C1 104.36(9) . . ?
C2 P1 C1 104.68(9) . . ?
C8 P1 Mn1 124.54(6) . . ?
C2 P1 Mn1 123.39(7) . . ?
C1 P1 Mn1 93.87(6) . . ?
C14 P2 C20 101.18(9) . . ?
C14 P2 C1 104.96(9) . . ?
C20 P2 C1 106.06(9) . . ?
C14 P2 Mn1 121.16(7) . . ?
C20 P2 Mn1 126.53(6) . . ?
C1 P2 Mn1 93.73(6) . . ?
C27 P3 C33 102.12(9) . . ?
C27 P3 C26 107.54(9) . . ?
C33 P3 C26 103.86(9) . . ?
C27 P3 Mn1 117.33(7) . . ?
C33 P3 Mn1 128.47(6) . . ?
C26 P3 Mn1 94.82(6) . . ?
C39 P4 C45 101.93(9) . . ?
C39 P4 C26 105.39(9) . . ?
C45 P4 C26 105.36(9) . . ?
C39 P4 Mn1 121.13(6) . . ?
C45 P4 Mn1 125.15(6) . . ?
C26 P4 Mn1 94.86(6) . . ?
C52 N1 Mn2 155.4(2) . . ?
P2 C1 P1 95.11(9) . . ?
C3 C2 C7 118.7(2) . . ?
C3 C2 P1 122.5(2) . . ?
C7 C2 P1 118.8(2) . . ?
C2 C3 C4 120.6(2) . . ?
C5 C4 C3 120.1(2) . . ?
C4 C5 C6 119.9(2) . . ?
C5 C6 C7 120.2(2) . . ?
C6 C7 C2 120.5(2) . . ?
C13 C8 C9 118.6(2) . . ?
C13 C8 P1 122.1(2) . . ?
C9 C8 P1 119.28(15) . . ?
C10 C9 C8 120.8(2) . . ?
C9 C10 C11 120.2(2) . . ?
C10 C11 C12 119.6(2) . . ?
C11 C12 C13 120.1(2) . . ?
C12 C13 C8 120.7(2) . . ?
C15 C14 C19 118.7(2) . . ?
C15 C14 P2 119.9(2) . . ?
C19 C14 P2 121.4(2) . . ?
C14 C15 C16 120.0(2) . . ?
C17 C16 C15 120.6(2) . . ?
C18 C17 C16 120.1(2) . . ?
C17 C18 C19 120.0(2) . . ?
C18 C19 C14 120.7(2) . . ?
C21 C20 C25 118.4(2) . . ?
C21 C20 P2 119.6(2) . . ?
C25 C20 P2 121.71(15) . . ?
C22 C21 C20 120.6(2) . . ?
C23 C22 C21 120.3(2) . . ?
C22 C23 C24 119.8(2) . . ?
C23 C24 C25 120.1(2) . . ?
C24 C25 C20 120.7(2) . . ?
P3 C26 P4 95.32(9) . . ?
C28 C27 C32 119.0(2) . . ?
C28 C27 P3 119.0(2) . . ?
C32 C27 P3 122.0(2) . . ?
C29 C28 C27 120.6(2) . . ?
C30 C29 C28 119.7(2) . . ?
C31 C30 C29 120.2(2) . . ?
C30 C31 C32 120.4(2) . . ?
C31 C32 C27 120.0(2) . . ?
C34 C33 C38 118.7(2) . . ?
C34 C33 P3 120.2(2) . . ?
C38 C33 P3 121.1(2) . . ?
C35 C34 C33 120.4(2) . . ?
C36 C35 C34 120.1(2) . . ?
C37 C36 C35 120.2(2) . . ?
C36 C37 C38 120.1(2) . . ?
C37 C38 C33 120.4(2) . . ?
C44 C39 C40 118.7(2) . . ?
C44 C39 P4 119.3(2) . . ?
C40 C39 P4 122.0(2) . . ?
C41 C40 C39 120.5(2) . . ?
C42 C41 C40 120.3(2) . . ?
C41 C42 C43 119.9(2) . . ?
C42 C43 C44 120.3(2) . . ?
C43 C44 C39 120.4(2) . . ?
C46 C45 C50 118.8(2) . . ?
C46 C45 P4 119.32(14) . . ?
C50 C45 P4 121.9(2) . . ?
C47 C46 C45 120.8(2) . . ?
C48 C47 C46 119.9(2) . . ?
C47 C48 C49 119.8(2) . . ?
C50 C49 C48 120.6(2) . . ?
C49 C50 C45 120.1(2) . . ?
O1 C51 Mn1 178.9(2) . . ?
N1 C52 Mn1 179.8(2) . . ?
C56 O2 C53 109.5(4) . . ?
C56 O2 Mn2 122.7(4) . . ?
C53 O2 Mn2 126.9(2) . . ?
O2 C53 C54 106.7(4) . . ?
C55 C54 C53 104.3(4) . . ?
O2 C56 C55 104.7(5) . . ?
C53' O2' C56' 105.6(10) . . ?
C53' O2' Mn2 117.8(8) . . ?
C56' O2' Mn2 121.7(8) . . ?
O2' C53' C54' 102.7(12) . . ?
C53' C54' C55 104.2(13) . . ?
O2' C56' C55 111.2(9) . . ?
C54 C55 C56 111.1(4) . . ?
C56' C55 C54' 92.9(9) . . ?
C60 O3 C57 103.4(6) . . ?
C58 C57 O3 111.3(5) . . ?
C59 C58 C57 108.2(7) . . ?
C58 C59 C60 110.2(7) . . ?
O3 C60 C59 100.7(7) . . ?
C59' C58' C60' 58.8(36) . . ?
C59' C58' C57' 108.0(56) . . ?
C60' C58' C57' 99.7(26) . . ?
C58' C59' C60' 95.2(45) . . ?
O3 C60' C59' 95.7(36) . . ?
O3 C60' C58' 94.3(30) . . ?
C59' C60' C58' 26.1(21) . . ?
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
Mn1 C51 1.794(2) . ?
Mn1 C52 1.950(2) . ?
Mn1 P1 2.2828(6) . ?
Mn1 P4 2.2836(6) . ?
Mn1 P3 2.2864(6) . ?
Mn1 P2 2.2904(6) . ?
Mn2 N1 2.071(2) . ?
Mn2 O2' 2.093(10) . ?
Mn2 O2 2.153(3) . ?
Mn2 Cl1 2.3105(8) . ?
Mn2 Cl2 2.3219(8) . ?
P1 C8 1.826(2) . ?
P1 C2 1.838(2) . ?
P1 C1 1.854(2) . ?
P2 C14 1.830(2) . ?
P2 C20 1.837(2) . ?
P2 C1 1.850(2) . ?
P3 C27 1.828(2) . ?
P3 C33 1.840(2) . ?
P3 C26 1.854(2) . ?
P4 C39 1.824(2) . ?
P4 C45 1.830(2) . ?
P4 C26 1.856(2) . ?
N1 C52 1.162(3) . ?
O1 C51 1.160(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.395(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.382(4) . ?
C5 C6 1.382(4) . ?
C6 C7 1.389(3) . ?
C8 C13 1.391(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.390(3) . ?
C14 C15 1.394(3) . ?
C14 C19 1.399(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.378(4) . ?
C17 C18 1.376(4) . ?
C18 C19 1.393(3) . ?
C20 C21 1.395(3) . ?
C20 C25 1.402(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.383(4) . ?
C23 C24 1.387(4) . ?
C24 C25 1.387(3) . ?
C27 C28 1.394(3) . ?
C27 C32 1.395(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.385(4) . ?
C30 C31 1.378(4) . ?
C31 C32 1.390(3) . ?
C33 C34 1.397(3) . ?
C33 C38 1.398(3) . ?
C34 C35 1.393(3) . ?
C35 C36 1.383(4) . ?
C36 C37 1.379(4) . ?
C37 C38 1.394(3) . ?
C39 C44 1.393(3) . ?
C39 C40 1.395(3) . ?
C40 C41 1.393(3) . ?
C41 C42 1.374(4) . ?
C42 C43 1.384(4) . ?
C43 C44 1.391(3) . ?
C45 C46 1.394(3) . ?
C45 C50 1.396(3) . ?
C46 C47 1.389(3) . ?
C47 C48 1.381(3) . ?
C48 C49 1.386(3) . ?
C49 C50 1.386(3) . ?
O2 C56 1.439(7) . ?
O2 C53 1.442(4) . ?
C53 C54 1.493(5) . ?
C54 C55 1.456(8) . ?
C56 C55 1.458(9) . ?
O2' C53' 1.46(2) . ?
O2' C56' 1.48(2) . ?
C53' C54' 1.49(3) . ?
C54' C55 1.59(2) . ?
C56' C55 1.541(14) . ?
O3 C60' 1.40(5) . ?
O3 C60 1.465(9) . ?
O3 C57 1.533(9) . ?
C57 C58 1.382(8) . ?
C58 C59 1.328(10) . ?
C59 C60 1.599(13) . ?
C57' C58' 1.93(6) . ?
C58' C59' 0.74(5) . ?
C58' C60' 1.68(5) . ?
C59' C60' 1.44(4) . ?
