#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:44:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005829.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_7005829
loop_
_publ_author_name
'Adams, Christopher J.'
'Anderson, Kirsty M.'
'Connelly, Neil G.'
'Llamas-Rey, Estefania'
'Orpen, A. Guy'
'Paul, Rowena L.'
_publ_section_title
;
 The effect of micro-CN linkage isomerism and ancillary ligand set on
 directional metal-metal charge-transfer in cyanide-bridged dimanganese
 complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3609
_journal_page_last               3622
_journal_paper_doi               10.1039/b705975b
_journal_year                    2007
_chemical_formula_sum            'C48 H59 F6 Mn2 N3 O7 P4'
_chemical_formula_weight         1137.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.981(2)
_cell_angle_beta                 100.441(2)
_cell_angle_gamma                97.5250(11)
_cell_formula_units_Z            2
_cell_length_a                   11.0916(15)
_cell_length_b                   13.638(2)
_cell_length_c                   19.076(4)
_cell_measurement_reflns_used    155
_cell_measurement_temperature    173(2)
_cell_volume                     2720.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'ω scans 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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28916
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.765755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0733P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                7612
_reflns_number_total             12399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705975b.txt
_cod_data_source_block           2+
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.95675(4) -0.07694(3) 0.20358(3) 0.03379(13) Uani 1 1 d . . .
Mn2 Mn 0.70957(4) 0.18287(3) 0.31097(2) 0.02827(11) Uani 1 1 d . . .
P1 P 0.62705(7) 0.20548(5) 0.19830(4) 0.02783(17) Uani 1 1 d . . .
P2 P 0.56481(7) 0.28660(5) 0.32637(4) 0.02973(17) Uani 1 1 d . . .
P3 P 0.77757(8) 0.17642(6) 0.42557(4) 0.0392(2) Uani 1 1 d . . .
O1 O 1.0905(2) -0.1076(2) 0.33559(14) 0.0609(7) Uani 1 1 d . . .
O2 O 0.9059(2) 0.36557(18) 0.33541(14) 0.0583(7) Uani 1 1 d . . .
O3 O 0.5300(2) -0.01043(16) 0.28513(12) 0.0450(5) Uani 1 1 d . . .
O4 O 0.8527(2) 0.0880(2) 0.44142(13) 0.0612(7) Uani 1 1 d . . .
O5 O 0.6703(2) 0.16965(18) 0.47058(12) 0.0485(6) Uani 1 1 d . . .
O6 O 0.8736(2) 0.27319(19) 0.47931(14) 0.0639(7) Uani 1 1 d . . .
N1 N 0.8716(2) 0.03370(18) 0.24376(14) 0.0339(6) Uani 1 1 d . . .
N2 N 1.0307(2) -0.09306(19) 0.28256(15) 0.0403(6) Uani 1 1 d . . .
N3 N 0.7224(3) -0.2336(2) 0.19003(17) 0.0517(8) Uani 1 1 d . . .
C1 C 0.8164(3) 0.0921(2) 0.27030(15) 0.0305(6) Uani 1 1 d . . .
C2 C 1.2413(4) -0.1018(4) 0.2010(2) 0.0819(14) Uani 1 1 d . . .
H2A H 1.3030 -0.0966 0.1720 0.123 Uiso 1 1 calc R . .
H2B H 1.2320 -0.1681 0.2108 0.123 Uiso 1 1 calc R . .
H2C H 1.2672 -0.0500 0.2467 0.123 Uiso 1 1 calc R . .
C3 C 1.0187(3) -0.1645(3) 0.11487(19) 0.0506(9) Uani 1 1 d . . .
H3A H 1.0173 -0.2384 0.1040 0.061 Uiso 1 1 calc R . .
C4 C 0.9251(3) -0.1157(3) 0.08420(19) 0.0534(9) Uani 1 1 d . . .
H4A H 0.8462 -0.1503 0.0499 0.064 Uiso 1 1 calc R . .
C5 C 0.9637(3) -0.0123(3) 0.10954(19) 0.0500(9) Uani 1 1 d . . .
H5A H 0.9165 0.0395 0.0968 0.060 Uiso 1 1 calc R . .
C6 C 1.0825(3) 0.0081(3) 0.15755(19) 0.0517(9) Uani 1 1 d . . .
H6A H 1.1331 0.0758 0.1818 0.062 Uiso 1 1 calc R . .
C7 C 1.1196(3) -0.0875(3) 0.15961(19) 0.0495(9) Uani 1 1 d . . .
C8 C 0.8092(3) -0.1747(2) 0.19369(18) 0.0441(8) Uani 1 1 d . . .
C9 C 0.6149(3) -0.3119(3) 0.1852(2) 0.0570(10) Uani 1 1 d . . .
C10 C 0.5812(6) -0.2880(5) 0.2615(3) 0.126(2) Uani 1 1 d . . .
H10A H 0.6465 -0.2998 0.2975 0.190 Uiso 1 1 calc R . .
H10B H 0.5045 -0.3315 0.2595 0.190 Uiso 1 1 calc R . .
H10C H 0.5715 -0.2177 0.2751 0.190 Uiso 1 1 calc R . .
C11 C 0.5112(4) -0.2991(4) 0.1310(4) 0.126(3) Uani 1 1 d . . .
H11A H 0.5285 -0.3175 0.0827 0.190 Uiso 1 1 calc R . .
H11B H 0.5003 -0.2290 0.1423 0.190 Uiso 1 1 calc R . .
H11C H 0.4364 -0.3423 0.1324 0.190 Uiso 1 1 calc R . .
C12 C 0.6539(5) -0.4118(3) 0.1730(5) 0.142(3) Uani 1 1 d . . .
H12A H 0.6727 -0.4294 0.1250 0.213 Uiso 1 1 calc R . .
H12B H 0.5879 -0.4626 0.1760 0.213 Uiso 1 1 calc R . .
H12C H 0.7268 -0.4088 0.2098 0.213 Uiso 1 1 calc R . .
C13 C 0.8300(3) 0.2952(2) 0.32612(16) 0.0374(7) Uani 1 1 d . . .
C14 C 0.5966(3) 0.0657(2) 0.29586(15) 0.0314(6) Uani 1 1 d . . .
C15 C 0.7220(3) 0.2548(2) 0.14079(15) 0.0320(6) Uani 1 1 d . . .
C16 C 0.8446(3) 0.2392(2) 0.14592(17) 0.0390(7) Uani 1 1 d . . .
H16A H 0.8781 0.2033 0.1785 0.047 Uiso 1 1 calc R . .
C17 C 0.9164(3) 0.2773(3) 0.1024(2) 0.0507(9) Uani 1 1 d . . .
H17A H 0.9981 0.2667 0.1057 0.061 Uiso 1 1 calc R . .
C18 C 0.8672(4) 0.3310(3) 0.05438(19) 0.0545(10) Uani 1 1 d . . .
H18A H 0.9159 0.3565 0.0254 0.065 Uiso 1 1 calc R . .
C19 C 0.7461(4) 0.3471(3) 0.04911(19) 0.0521(9) Uani 1 1 d . . .
H19A H 0.7135 0.3838 0.0169 0.063 Uiso 1 1 calc R . .
C20 C 0.6728(3) 0.3086(2) 0.09191(17) 0.0401(7) Uani 1 1 d . . .
H20A H 0.5908 0.3188 0.0879 0.048 Uiso 1 1 calc R . .
C21 C 0.5110(3) 0.1032(2) 0.13350(15) 0.0300(6) Uani 1 1 d . . .
C22 C 0.5481(3) 0.0089(2) 0.11062(16) 0.0377(7) Uani 1 1 d . . .
H22A H 0.6289 0.0007 0.1286 0.045 Uiso 1 1 calc R . .
C23 C 0.4639(3) -0.0724(2) 0.06110(17) 0.0470(9) Uani 1 1 d . . .
H23A H 0.4887 -0.1347 0.0452 0.056 Uiso 1 1 calc R . .
C24 C 0.3439(3) -0.0607(3) 0.03559(17) 0.0511(9) Uani 1 1 d . . .
H24A H 0.2878 -0.1155 0.0028 0.061 Uiso 1 1 calc R . .
C25 C 0.3058(3) 0.0309(3) 0.05787(17) 0.0499(9) Uani 1 1 d . . .
H25A H 0.2244 0.0378 0.0402 0.060 Uiso 1 1 calc R . .
C26 C 0.3898(3) 0.1143(2) 0.10738(16) 0.0399(7) Uani 1 1 d . . .
H26A H 0.3643 0.1765 0.1225 0.048 Uiso 1 1 calc R . .
C27 C 0.5485(3) 0.3099(2) 0.23422(16) 0.0362(7) Uani 1 1 d . . .
H27A H 0.4623 0.3002 0.2085 0.043 Uiso 1 1 calc R . .
H27B H 0.5926 0.3766 0.2350 0.043 Uiso 1 1 calc R . .
C28 C 0.5951(3) 0.4146(2) 0.38919(17) 0.0372(7) Uani 1 1 d . . .
C29 C 0.6638(4) 0.4324(3) 0.45970(19) 0.0553(10) Uani 1 1 d . . .
H29A H 0.6971 0.3797 0.4752 0.066 Uiso 1 1 calc R . .
C30 C 0.6839(4) 0.5295(3) 0.5084(2) 0.0682(12) Uani 1 1 d . . .
H30A H 0.7310 0.5411 0.5560 0.082 Uiso 1 1 calc R . .
C31 C 0.6355(4) 0.6063(3) 0.4866(2) 0.0671(12) Uani 1 1 d . . .
H31A H 0.6492 0.6706 0.5192 0.081 Uiso 1 1 calc R . .
C32 C 0.5658(4) 0.5897(3) 0.4161(3) 0.0705(12) Uani 1 1 d . . .
H32A H 0.5315 0.6424 0.4014 0.085 Uiso 1 1 calc R . .
C33 C 0.5467(4) 0.4939(2) 0.3669(2) 0.0550(9) Uani 1 1 d . . .
H33A H 0.5013 0.4831 0.3190 0.066 Uiso 1 1 calc R . .
C34 C 0.4071(3) 0.2360(2) 0.33299(16) 0.0329(7) Uani 1 1 d . . .
C35 C 0.3043(3) 0.2735(2) 0.30282(19) 0.0448(8) Uani 1 1 d . . .
H35A H 0.3143 0.3225 0.2763 0.054 Uiso 1 1 calc R . .
C36 C 0.1860(3) 0.2375(3) 0.3124(2) 0.0530(9) Uani 1 1 d . . .
H36A H 0.1175 0.2627 0.2923 0.064 Uiso 1 1 calc R . .
C37 C 0.1704(3) 0.1647(3) 0.3515(2) 0.0537(10) Uani 1 1 d . . .
H37A H 0.0916 0.1410 0.3578 0.064 Uiso 1 1 calc R . .
C38 C 0.2718(3) 0.1274(2) 0.38107(19) 0.0474(8) Uani 1 1 d . . .
H38A H 0.2610 0.0776 0.4068 0.057 Uiso 1 1 calc R . .
C39 C 0.3903(3) 0.1634(2) 0.37282(17) 0.0378(7) Uani 1 1 d . . .
H39A H 0.4585 0.1389 0.3940 0.045 Uiso 1 1 calc R . .
C40 C 0.9988(4) 0.2892(5) 0.5067(4) 0.135(3) Uani 1 1 d . . .
H40A H 1.0407 0.3058 0.4693 0.162 Uiso 1 1 calc R . .
H40B H 1.0207 0.2256 0.5151 0.162 Uiso 1 1 calc R . .
C41 C 1.0453(5) 0.3661(5) 0.5720(3) 0.133(3) Uani 1 1 d . . .
H41A H 1.1307 0.3631 0.5909 0.199 Uiso 1 1 calc R . .
H41B H 0.9971 0.3563 0.6077 0.199 Uiso 1 1 calc R . .
H41C H 1.0401 0.4317 0.5622 0.199 Uiso 1 1 calc R . .
C42 C 0.6964(4) 0.1771(4) 0.5497(2) 0.0794(14) Uani 1 1 d . . .
H42A H 0.7586 0.1361 0.5615 0.095 Uiso 1 1 calc R . .
H42B H 0.7293 0.2476 0.5768 0.095 Uiso 1 1 calc R . .
C43 C 0.5825(4) 0.1412(3) 0.5715(2) 0.0727(12) Uani 1 1 d . . .
H43A H 0.5987 0.1521 0.6241 0.109 Uiso 1 1 calc R . .
H43B H 0.5548 0.0695 0.5485 0.109 Uiso 1 1 calc R . .
H43C H 0.5190 0.1783 0.5563 0.109 Uiso 1 1 calc R . .
C44 C 0.7948(5) -0.0192(3) 0.4094(3) 0.0927(17) Uani 1 1 d . . .
H44A H 0.7067 -0.0260 0.4096 0.111 Uiso 1 1 calc R . .
H44B H 0.8021 -0.0376 0.3584 0.111 Uiso 1 1 calc R . .
C45 C 0.8436(6) -0.0882(4) 0.4442(3) 0.120(2) Uani 1 1 d . . .
H45A H 0.7941 -0.1551 0.4227 0.180 Uiso 1 1 calc R . .
H45B H 0.8430 -0.0681 0.4957 0.180 Uiso 1 1 calc R . .
H45C H 0.9277 -0.0894 0.4385 0.180 Uiso 1 1 calc R . .
O999 O 0.2200(5) 0.6725(3) 0.2781(3) 0.168(2) Uani 1 1 d . . .
C997 C 0.1445(6) 0.5963(4) 0.2600(3) 0.0957(17) Uani 1 1 d . . .
C998 C 0.0175(7) 0.5926(6) 0.2109(5) 0.174(4) Uani 1 1 d . . .
H99A H -0.0105 0.6562 0.2259 0.261 Uiso 1 1 calc R . .
H99B H -0.0416 0.5376 0.2156 0.261 Uiso 1 1 calc R . .
H99C H 0.0249 0.5816 0.1605 0.261 Uiso 1 1 calc R . .
C999 C 0.1642(6) 0.5038(5) 0.2783(4) 0.136(3) Uani 1 1 d . . .
H99D H 0.2388 0.5165 0.3160 0.204 Uiso 1 1 calc R . .
H99E H 0.1727 0.4550 0.2354 0.204 Uiso 1 1 calc R . .
H99F H 0.0945 0.4770 0.2961 0.204 Uiso 1 1 calc R . .
P5 P 0.27357(10) 0.39287(8) 0.07148(10) 0.0924(5) Uani 1 1 d . . .
F1 F 0.1866(5) 0.4653(3) 0.1020(2) 0.185(2) Uani 1 1 d . . .
F2 F 0.3353(4) 0.4744(2) 0.0388(2) 0.173(2) Uani 1 1 d . . .
F3 F 0.3710(3) 0.4346(3) 0.1458(3) 0.186(2) Uani 1 1 d . . .
F4 F 0.2181(3) 0.3099(2) 0.1111(3) 0.1630(19) Uani 1 1 d . . .
F5 F 0.1746(3) 0.3479(3) 0.0024(3) 0.204(3) Uani 1 1 d . . .
F6 F 0.3575(3) 0.3155(3) 0.0416(3) 0.179(2) Uani 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'
F F 0.0171 0.0103 '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'
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
N2 Mn1 C8 95.80(13) . . ?
N2 Mn1 N1 98.30(12) . . ?
C8 Mn1 N1 89.42(12) . . ?
N2 Mn1 C3 109.86(13) . . ?
C8 Mn1 C3 95.43(14) . . ?
N1 Mn1 C3 150.71(13) . . ?
N2 Mn1 C6 109.97(14) . . ?
C8 Mn1 C6 151.45(14) . . ?
N1 Mn1 C6 98.50(12) . . ?
C3 Mn1 C6 64.89(14) . . ?
N2 Mn1 C7 90.72(13) . . ?
C8 Mn1 C7 132.43(14) . . ?
N1 Mn1 C7 136.14(13) . . ?
C3 Mn1 C7 39.13(13) . . ?
C6 Mn1 C7 39.02(13) . . ?
N2 Mn1 C4 148.29(14) . . ?
C8 Mn1 C4 88.03(14) . . ?
N1 Mn1 C4 113.24(12) . . ?
C3 Mn1 C4 38.46(13) . . ?
C6 Mn1 C4 63.61(14) . . ?
C7 Mn1 C4 64.55(13) . . ?
N2 Mn1 C5 148.31(13) . . ?
C8 Mn1 C5 115.30(14) . . ?
N1 Mn1 C5 88.45(12) . . ?
C3 Mn1 C5 63.36(14) . . ?
C6 Mn1 C5 38.35(13) . . ?
C7 Mn1 C5 64.27(14) . . ?
C4 Mn1 C5 36.64(13) . . ?
C13 Mn2 C14 176.50(13) . . ?
C13 Mn2 C1 91.38(12) . . ?
C14 Mn2 C1 85.38(12) . . ?
C13 Mn2 P3 89.25(10) . . ?
C14 Mn2 P3 89.67(9) . . ?
C1 Mn2 P3 94.37(9) . . ?
C13 Mn2 P1 89.36(10) . . ?
C14 Mn2 P1 92.12(9) . . ?
C1 Mn2 P1 92.64(8) . . ?
P3 Mn2 P1 172.88(4) . . ?
C13 Mn2 P2 89.95(10) . . ?
C14 Mn2 P2 93.52(9) . . ?
C1 Mn2 P2 164.80(8) . . ?
P3 Mn2 P2 100.78(3) . . ?
P1 Mn2 P2 72.24(3) . . ?
C21 P1 C15 104.10(12) . . ?
C21 P1 C27 108.49(14) . . ?
C15 P1 C27 105.36(13) . . ?
C21 P1 Mn2 118.72(9) . . ?
C15 P1 Mn2 123.01(10) . . ?
C27 P1 Mn2 95.27(10) . . ?
C21 P1 P2 115.71(10) . . ?
C15 P1 P2 134.61(9) . . ?
C27 P1 P2 42.80(9) . . ?
Mn2 P1 P2 54.01(3) . . ?
C34 P2 C28 102.06(13) . . ?
C34 P2 C27 105.58(14) . . ?
C28 P2 C27 104.36(14) . . ?
C34 P2 Mn2 121.37(9) . . ?
C28 P2 Mn2 125.26(11) . . ?
C27 P2 Mn2 94.91(9) . . ?
C34 P2 P1 114.93(9) . . ?
C28 P2 P1 134.84(10) . . ?
C27 P2 P1 42.68(9) . . ?
Mn2 P2 P1 53.76(2) . . ?
O5 P3 O6 100.60(14) . . ?
O5 P3 O4 104.11(14) . . ?
O6 P3 O4 98.85(14) . . ?
O5 P3 Mn2 113.48(9) . . ?
O6 P3 Mn2 117.37(11) . . ?
O4 P3 Mn2 119.66(10) . . ?
C44 O4 P3 119.7(3) . . ?
C42 O5 P3 122.6(2) . . ?
C40 O6 P3 132.4(3) . . ?
C1 N1 Mn1 173.6(2) . . ?
O1 N2 Mn1 174.4(3) . . ?
C8 N3 C9 177.7(3) . . ?
N1 C1 Mn2 175.0(2) . . ?
C4 C3 C7 108.2(3) . . ?
C4 C3 Mn1 72.7(2) . . ?
C7 C3 Mn1 70.97(19) . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 Mn1 72.0(2) . . ?
C3 C4 Mn1 68.80(19) . . ?
C4 C5 C6 109.1(3) . . ?
C4 C5 Mn1 71.4(2) . . ?
C6 C5 Mn1 68.99(19) . . ?
C5 C6 C7 107.7(3) . . ?
C5 C6 Mn1 72.7(2) . . ?
C7 C6 Mn1 70.58(19) . . ?
C3 C7 C6 106.4(3) . . ?
C3 C7 C2 127.8(4) . . ?
C6 C7 C2 125.8(4) . . ?
C3 C7 Mn1 69.90(19) . . ?
C6 C7 Mn1 70.40(19) . . ?
C2 C7 Mn1 124.6(3) . . ?
N3 C8 Mn1 177.7(3) . . ?
C11 C9 C12 117.5(4) . . ?
C11 C9 N3 108.0(3) . . ?
C12 C9 N3 108.4(3) . . ?
C11 C9 C10 108.3(5) . . ?
C12 C9 C10 108.0(5) . . ?
N3 C9 C10 106.1(3) . . ?
O2 C13 Mn2 179.7(3) . . ?
O3 C14 Mn2 176.6(3) . . ?
C20 C15 C16 119.6(3) . . ?
C20 C15 P1 120.3(2) . . ?
C16 C15 P1 120.1(2) . . ?
C17 C16 C15 119.9(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 120.3(3) . . ?
C18 C19 C20 120.0(3) . . ?
C19 C20 C15 120.0(3) . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 P1 123.3(2) . . ?
C22 C21 P1 117.0(2) . . ?
C23 C22 C21 119.9(3) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 120.8(3) . . ?
C24 C25 C26 120.1(3) . . ?
C21 C26 C25 119.5(3) . . ?
P1 C27 P2 94.52(13) . . ?
C29 C28 C33 119.1(3) . . ?
C29 C28 P2 120.2(2) . . ?
C33 C28 P2 120.6(3) . . ?
C28 C29 C30 120.3(4) . . ?
C31 C30 C29 120.4(4) . . ?
C30 C31 C32 120.1(3) . . ?
C31 C32 C33 120.0(4) . . ?
C28 C33 C32 120.1(4) . . ?
C39 C34 C35 119.2(3) . . ?
C39 C34 P2 119.5(2) . . ?
C35 C34 P2 121.2(2) . . ?
C34 C35 C36 119.9(3) . . ?
C37 C36 C35 120.4(3) . . ?
C38 C37 C36 119.8(3) . . ?
C37 C38 C39 120.5(3) . . ?
C34 C39 C38 120.3(3) . . ?
O6 C40 C41 116.3(5) . . ?
C43 C42 O5 110.0(3) . . ?
C45 C44 O4 115.7(4) . . ?
O999 C997 C999 124.4(7) . . ?
O999 C997 C998 119.9(6) . . ?
C999 C997 C998 115.6(6) . . ?
F5 P5 F2 92.9(3) . . ?
F5 P5 F3 176.0(3) . . ?
F2 P5 F3 91.11(19) . . ?
F5 P5 F1 89.8(2) . . ?
F2 P5 F1 91.5(3) . . ?
F3 P5 F1 89.5(3) . . ?
F5 P5 F6 89.6(3) . . ?
F2 P5 F6 91.2(2) . . ?
F3 P5 F6 90.9(3) . . ?
F1 P5 F6 177.2(3) . . ?
F5 P5 F4 91.5(3) . . ?
F2 P5 F4 175.5(2) . . ?
F3 P5 F4 84.5(2) . . ?
F1 P5 F4 89.3(3) . . ?
F6 P5 F4 87.98(17) . . ?
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 N2 1.655(3) . ?
Mn1 C8 1.922(3) . ?
Mn1 N1 1.968(3) . ?
Mn1 C3 2.119(3) . ?
Mn1 C6 2.130(3) . ?
Mn1 C7 2.133(3) . ?
Mn1 C4 2.170(3) . ?
Mn1 C5 2.178(4) . ?
Mn2 C13 1.827(3) . ?
Mn2 C14 1.829(3) . ?
Mn2 C1 1.955(3) . ?
Mn2 P3 2.2049(10) . ?
Mn2 P1 2.2828(9) . ?
Mn2 P2 2.2902(9) . ?
P1 C21 1.819(3) . ?
P1 C15 1.825(3) . ?
P1 C27 1.833(3) . ?
P1 P2 2.6956(11) . ?
P2 C34 1.832(3) . ?
P2 C28 1.832(3) . ?
P2 C27 1.837(3) . ?
P3 O5 1.593(2) . ?
P3 O6 1.599(2) . ?
P3 O4 1.605(3) . ?
O1 N2 1.176(3) . ?
O2 C13 1.149(3) . ?
O3 C14 1.147(3) . ?
O4 C44 1.460(5) . ?
O5 C42 1.462(4) . ?
O6 C40 1.361(5) . ?
N1 C1 1.151(4) . ?
N3 C8 1.151(4) . ?
N3 C9 1.467(4) . ?
C2 C7 1.496(5) . ?
C3 C4 1.413(5) . ?
C3 C7 1.424(5) . ?
C4 C5 1.367(5) . ?
C5 C6 1.416(5) . ?
C6 C7 1.424(5) . ?
C9 C11 1.457(6) . ?
C9 C12 1.465(6) . ?
C9 C10 1.543(7) . ?
C15 C20 1.390(4) . ?
C15 C16 1.393(4) . ?
C16 C17 1.385(4) . ?
C17 C18 1.378(5) . ?
C18 C19 1.379(5) . ?
C19 C20 1.387(5) . ?
C21 C26 1.387(4) . ?
C21 C22 1.402(4) . ?
C22 C23 1.390(4) . ?
C23 C24 1.374(5) . ?
C24 C25 1.373(5) . ?
C25 C26 1.405(4) . ?
C28 C29 1.372(4) . ?
C28 C33 1.383(5) . ?
C29 C30 1.401(5) . ?
C30 C31 1.350(6) . ?
C31 C32 1.378(6) . ?
C32 C33 1.391(5) . ?
C34 C39 1.390(4) . ?
C34 C35 1.394(4) . ?
C35 C36 1.398(5) . ?
C36 C37 1.380(5) . ?
C37 C38 1.375(5) . ?
C38 C39 1.391(4) . ?
C40 C41 1.399(6) . ?
C42 C43 1.459(6) . ?
C44 C45 1.379(6) . ?
O999 C997 1.186(6) . ?
C997 C999 1.416(7) . ?
C997 C998 1.531(8) . ?
P5 F5 1.501(4) . ?
P5 F2 1.536(4) . ?
P5 F3 1.556(4) . ?
P5 F1 1.562(4) . ?
P5 F6 1.576(4) . ?
P5 F4 1.612(4) . ?
