#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:44:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005828.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_7005828
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                103.00(3)
_cell_angle_beta                 100.75(3)
_cell_angle_gamma                97.00(2)
_cell_formula_units_Z            2
_cell_length_a                   11.077(4)
_cell_length_b                   13.608(4)
_cell_length_c                   19.195(3)
_cell_measurement_reflns_used    290
_cell_measurement_temperature    173(2)
_cell_volume                     2728.9(14)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.872551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0618P)²+3.9587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                8055
_reflns_number_total             9579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705975b.txt
_cod_data_source_block           1+
_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               7005828
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 -0.04134(4) -1.58129(3) -0.79708(3) 0.03482(13) Uani 1 1 d . . .
Mn2 Mn -0.28998(4) -1.31725(3) -0.68926(2) 0.02804(12) Uani 1 1 d . . .
P1 P -0.37400(7) -1.29535(5) -0.80235(4) 0.02724(16) Uani 1 1 d . . .
P2 P -0.43497(7) -1.21403(5) -0.67415(4) 0.02975(17) Uani 1 1 d . . .
P3 P -0.22094(8) -1.32267(7) -0.57463(4) 0.0397(2) Uani 1 1 d . . .
N1 N -0.1778(2) -1.40986(19) -0.72977(13) 0.0325(5) Uani 1 1 d . . .
N2 N 0.0323(3) -1.5956(2) -0.71755(16) 0.0422(6) Uani 1 1 d . . .
N3 N -0.2751(3) -1.7363(2) -0.81046(18) 0.0541(8) Uani 1 1 d . A .
O1 O 0.0908(3) -1.6059(2) -0.66298(15) 0.0625(7) Uani 1 1 d . . .
O2 O -0.1021(2) -1.1291(2) -0.66391(15) 0.0599(7) Uani 1 1 d . . .
O3 O -0.4712(2) -1.50935(17) -0.71357(13) 0.0465(6) Uani 1 1 d . . .
O4 O -0.1439(3) -1.4114(2) -0.55902(14) 0.0622(7) Uani 1 1 d . . .
O5 O -0.3291(2) -1.3310(2) -0.53042(12) 0.0484(6) Uani 1 1 d . . .
O6 O -0.1274(2) -1.2256(2) -0.52024(14) 0.0616(7) Uani 1 1 d . . .
C1 C -0.1264(3) -1.4721(2) -0.75619(17) 0.0330(6) Uani 1 1 d . . .
C2 C 0.2449(4) -1.5986(6) -0.7995(3) 0.100(2) Uani 1 1 d . . .
H2A H 0.3082 -1.5898 -0.8282 0.150 Uiso 1 1 calc R . .
H2B H 0.2392 -1.6669 -0.7904 0.150 Uiso 1 1 calc R . .
H2C H 0.2683 -1.5466 -0.7526 0.150 Uiso 1 1 calc R . .
C3 C 0.1210(3) -1.5872(4) -0.8414(2) 0.0559(10) Uani 1 1 d . . .
C4 C 0.0776(4) -1.4924(3) -0.8432(2) 0.0546(10) Uani 1 1 d . . .
H4A H 0.1262 -1.4222 -0.8187 0.065 Uiso 1 1 calc R . .
C5 C -0.0405(4) -1.5156(3) -0.89026(19) 0.0513(9) Uani 1 1 d . . .
H5A H -0.0924 -1.4644 -0.9033 0.062 Uiso 1 1 calc R . .
C6 C -0.0733(4) -1.6205(3) -0.9161(2) 0.0556(9) Uani 1 1 d . . .
H6A H -0.1529 -1.6579 -0.9509 0.067 Uiso 1 1 calc R . .
C7 C 0.0238(4) -1.6657(3) -0.8863(2) 0.0575(10) Uani 1 1 d . . .
H7A H 0.0264 -1.7407 -0.8975 0.069 Uiso 1 1 calc R . .
C8 C -0.1888(3) -1.6775(2) -0.80696(19) 0.0455(8) Uani 1 1 d . . .
C9 C -0.3830(4) -1.8137(3) -0.8165(3) 0.0604(11) Uani 1 1 d . . .
C10 C -0.4881(6) -1.7974(6) -0.8705(5) 0.083(3) Uani 0.754(13) 1 d P A 1
H10A H -0.5047 -1.7277 -0.8546 0.124 Uiso 0.754(13) 1 calc PR A 1
H10B H -0.5627 -1.8467 -0.8741 0.124 Uiso 0.754(13) 1 calc PR A 1
H10C H -0.4664 -1.8070 -0.9185 0.124 Uiso 0.754(13) 1 calc PR A 1
C11 C -0.4149(9) -1.7887(7) -0.7375(5) 0.099(3) Uani 0.754(13) 1 d P A 1
H11A H -0.3443 -1.7963 -0.7010 0.149 Uiso 0.754(13) 1 calc PR A 1
H11B H -0.4892 -1.8361 -0.7379 0.149 Uiso 0.754(13) 1 calc PR A 1
H11C H -0.4308 -1.7183 -0.7251 0.149 Uiso 0.754(13) 1 calc PR A 1
C12 C -0.3493(10) -1.9160(7) -0.8327(9) 0.118(6) Uani 0.754(13) 1 d P A 1
H12A H -0.2778 -1.9189 -0.7950 0.176 Uiso 0.754(13) 1 calc PR A 1
H12B H -0.3274 -1.9305 -0.8807 0.176 Uiso 0.754(13) 1 calc PR A 1
H12C H -0.4203 -1.9671 -0.8334 0.176 Uiso 0.754(13) 1 calc PR A 1
C10' C -0.485(3) -1.7764(18) -0.803(2) 0.120(17) Uani 0.246(13) 1 d P A 2
H10D H -0.4854 -1.7684 -0.7507 0.180 Uiso 0.246(13) 1 calc PR A 2
H10E H -0.5593 -1.8238 -0.8329 0.180 Uiso 0.246(13) 1 calc PR A 2
H10F H -0.4835 -1.7097 -0.8141 0.180 Uiso 0.246(13) 1 calc PR A 2
C11' C -0.412(2) -1.873(2) -0.9086(13) 0.109(13) Uani 0.246(13) 1 d P A 2
H11D H -0.3351 -1.8916 -0.9215 0.163 Uiso 0.246(13) 1 calc PR A 2
H11E H -0.4426 -1.8256 -0.9370 0.163 Uiso 0.246(13) 1 calc PR A 2
H11F H -0.4754 -1.9344 -0.9199 0.163 Uiso 0.246(13) 1 calc PR A 2
C12' C -0.328(4) -1.894(3) -0.787(3) 0.16(3) Uani 0.246(13) 1 d P A 2
H12D H -0.2863 -1.8650 -0.7351 0.238 Uiso 0.246(13) 1 calc PR A 2
H12E H -0.2664 -1.9177 -0.8145 0.238 Uiso 0.246(13) 1 calc PR A 2
H12F H -0.3935 -1.9512 -0.7912 0.238 Uiso 0.246(13) 1 calc PR A 2
C13 C -0.1738(3) -1.2019(2) -0.67386(17) 0.0379(7) Uani 1 1 d . . .
C14 C -0.4037(3) -1.4342(2) -0.70376(16) 0.0323(6) Uani 1 1 d . . .
C15 C -0.2796(3) -1.2464(2) -0.85954(15) 0.0319(6) Uani 1 1 d . . .
C16 C -0.1559(3) -1.2601(2) -0.85278(18) 0.0391(7) Uani 1 1 d . . .
H16A H -0.1209 -1.2955 -0.8187 0.047 Uiso 1 1 calc R . .
C17 C -0.0837(3) -1.2223(3) -0.8956(2) 0.0514(9) Uani 1 1 d . . .
H17A H 0.0003 -1.2328 -0.8915 0.062 Uiso 1 1 calc R . .
C18 C -0.1336(4) -1.1693(3) -0.9444(2) 0.0549(10) Uani 1 1 d . . .
H18A H -0.0835 -1.1429 -0.9733 0.066 Uiso 1 1 calc R . .
C19 C -0.2557(4) -1.1546(3) -0.95116(19) 0.0503(9) Uani 1 1 d . . .
H19A H -0.2896 -1.1180 -0.9847 0.060 Uiso 1 1 calc R . .
C20 C -0.3296(3) -1.1932(2) -0.90887(17) 0.0410(7) Uani 1 1 d . . .
H20A H -0.4138 -1.1833 -0.9137 0.049 Uiso 1 1 calc R . .
C21 C -0.4907(3) -1.3969(2) -0.86678(15) 0.0302(6) Uani 1 1 d . . .
C22 C -0.6122(3) -1.3842(3) -0.89306(16) 0.0387(7) Uani 1 1 d . . .
H22A H -0.6378 -1.3202 -0.8778 0.046 Uiso 1 1 calc R . .
C23 C -0.6959(3) -1.4666(3) -0.94214(18) 0.0493(9) Uani 1 1 d . . .
H23A H -0.7792 -1.4586 -0.9600 0.059 Uiso 1 1 calc R . .
C24 C -0.6587(4) -1.5594(3) -0.96488(18) 0.0514(9) Uani 1 1 d . . .
H24A H -0.7164 -1.6150 -0.9982 0.062 Uiso 1 1 calc R . .
C25 C -0.5383(4) -1.5719(3) -0.93950(17) 0.0472(8) Uani 1 1 d . . .
H25A H -0.5127 -1.6356 -0.9560 0.057 Uiso 1 1 calc R . .
C26 C -0.4547(3) -1.4916(2) -0.89000(16) 0.0381(7) Uani 1 1 d . . .
H26A H -0.3723 -1.5009 -0.8717 0.046 Uiso 1 1 calc R . .
C27 C -0.4526(3) -1.1902(2) -0.76614(16) 0.0352(7) Uani 1 1 d . . .
H27A H -0.5409 -1.1996 -0.7921 0.042 Uiso 1 1 calc R . .
H27B H -0.4079 -1.1222 -0.7653 0.042 Uiso 1 1 calc R . .
C28 C -0.4057(3) -1.0856(2) -0.61176(17) 0.0377(7) Uani 1 1 d . . .
C29 C -0.3384(4) -1.0681(3) -0.54077(19) 0.0546(9) Uani 1 1 d . . .
H29A H -0.3044 -1.1220 -0.5246 0.065 Uiso 1 1 calc R . .
C30 C -0.3203(4) -0.9708(3) -0.4925(2) 0.0700(12) Uani 1 1 d . . .
H30A H -0.2745 -0.9594 -0.4435 0.084 Uiso 1 1 calc R . .
C31 C -0.3670(5) -0.8933(3) -0.5147(3) 0.0708(13) Uani 1 1 d . . .
H31A H -0.3529 -0.8274 -0.4818 0.085 Uiso 1 1 calc R . .
C32 C -0.4352(5) -0.9098(3) -0.5853(3) 0.0728(13) Uani 1 1 d . . .
H32A H -0.4693 -0.8554 -0.6007 0.087 Uiso 1 1 calc R . .
C33 C -0.4545(4) -1.0060(3) -0.6343(2) 0.0559(10) Uani 1 1 d . . .
H33G H -0.5011 -1.0169 -0.6830 0.067 Uiso 1 1 calc R . .
C34 C -0.5929(3) -1.2638(2) -0.66729(16) 0.0343(6) Uani 1 1 d . . .
C35 C -0.6962(3) -1.2260(3) -0.6978(2) 0.0458(8) Uani 1 1 d . . .
H35A H -0.6864 -1.1767 -0.7253 0.055 Uiso 1 1 calc R . .
C36 C -0.8139(3) -1.2610(3) -0.6879(2) 0.0542(10) Uani 1 1 d . . .
H36A H -0.8841 -1.2346 -0.7082 0.065 Uiso 1 1 calc R . .
C37 C -0.8293(3) -1.3334(3) -0.6489(2) 0.0553(10) Uani 1 1 d . . .
H37F H -0.9099 -1.3573 -0.6427 0.066 Uiso 1 1 calc R . .
C38 C -0.7273(3) -1.3713(3) -0.6187(2) 0.0498(9) Uani 1 1 d . . .
H38A H -0.7379 -1.4214 -0.5920 0.060 Uiso 1 1 calc R . .
C39 C -0.6092(3) -1.3361(2) -0.62743(17) 0.0388(7) Uani 1 1 d . . .
H39A H -0.5392 -1.3617 -0.6060 0.047 Uiso 1 1 calc R . .
C40 C 0.0003(5) -1.2073(6) -0.4974(4) 0.131(3) Uani 1 1 d . . .
H40A H 0.0367 -1.1830 -0.5351 0.158 Uiso 1 1 calc R . .
H40B H 0.0285 -1.2727 -0.4941 0.158 Uiso 1 1 calc R . .
C41 C 0.0473(5) -1.1354(6) -0.4297(3) 0.130(3) Uani 1 1 d . . .
H41A H 0.1378 -1.1314 -0.4156 0.195 Uiso 1 1 calc R . .
H41B H 0.0084 -1.1565 -0.3923 0.195 Uiso 1 1 calc R . .
H41C H 0.0285 -1.0681 -0.4338 0.195 Uiso 1 1 calc R . .
C42 C -0.3026(4) -1.3211(5) -0.4515(2) 0.0774(14) Uani 1 1 d . . .
H42A H -0.2722 -1.2484 -0.4250 0.093 Uiso 1 1 calc R . .
H42B H -0.2365 -1.3608 -0.4384 0.093 Uiso 1 1 calc R . .
C43 C -0.4155(5) -1.3589(4) -0.4297(2) 0.0713(12) Uani 1 1 d . . .
H43A H -0.3989 -1.3462 -0.3762 0.107 Uiso 1 1 calc R . .
H43B H -0.4405 -1.4325 -0.4520 0.107 Uiso 1 1 calc R . .
H43C H -0.4827 -1.3232 -0.4462 0.107 Uiso 1 1 calc R . .
C44 C -0.1985(7) -1.5182(4) -0.5911(3) 0.106(2) Uani 1 1 d . . .
H44A H -0.2903 -1.5241 -0.5987 0.127 Uiso 1 1 calc R . .
H44B H -0.1791 -1.5386 -0.6401 0.127 Uiso 1 1 calc R . .
C45 C -0.1633(8) -1.5856(5) -0.5538(4) 0.147(4) Uani 1 1 d . . .
H45A H -0.2135 -1.6533 -0.5780 0.221 Uiso 1 1 calc R . .
H45B H -0.1756 -1.5640 -0.5037 0.221 Uiso 1 1 calc R . .
H45C H -0.0750 -1.5889 -0.5522 0.221 Uiso 1 1 calc R . .
O999 O -0.7832(7) -0.8247(4) -0.7212(3) 0.171(3) Uani 1 1 d . . .
C997 C -0.8567(7) -0.9014(4) -0.7382(3) 0.0963(17) Uani 1 1 d . . .
C998 C -0.8335(7) -0.9930(6) -0.7174(5) 0.136(3) Uani 1 1 d . . .
H99A H -0.7503 -0.9806 -0.6853 0.204 Uiso 1 1 calc R . .
H99B H -0.8378 -1.0476 -0.7614 0.204 Uiso 1 1 calc R . .
H99C H -0.8963 -1.0137 -0.6913 0.204 Uiso 1 1 calc R . .
C999 C -0.9849(8) -0.9072(7) -0.7865(5) 0.163(4) Uani 1 1 d . . .
H99D H -1.0177 -0.8444 -0.7698 0.244 Uiso 1 1 calc R . .
H99E H -1.0419 -0.9663 -0.7835 0.244 Uiso 1 1 calc R . .
H99F H -0.9775 -0.9146 -0.8375 0.244 Uiso 1 1 calc R . .
P5 P -0.72994(11) -1.10288(9) -0.92451(11) 0.0998(6) Uani 1 1 d . . .
F1 F -0.8240(5) -1.0350(3) -0.8929(3) 0.184(3) Uani 1 1 d . . .
F2 F -0.6420(4) -1.1773(4) -0.9535(4) 0.199(3) Uani 1 1 d . . .
F3 F -0.7804(3) -1.1872(3) -0.8847(3) 0.162(2) Uani 1 1 d . . .
F4 F -0.6739(5) -1.0190(3) -0.9561(3) 0.199(3) Uani 1 1 d . . .
F5 F -0.6332(4) -1.0591(4) -0.8497(3) 0.202(3) Uani 1 1 d . . .
F6 F -0.8288(4) -1.1488(3) -0.9933(3) 0.205(3) 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'
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'
O O 0.0106 0.0060 '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 96.14(15) . . ?
N2 Mn1 C1 96.34(13) . . ?
C8 Mn1 C1 88.62(13) . . ?
N2 Mn1 C4 111.63(15) . . ?
C8 Mn1 C4 150.73(15) . . ?
C1 Mn1 C4 96.98(15) . . ?
N2 Mn1 C3 92.58(14) . . ?
C8 Mn1 C3 134.28(16) . . ?
C1 Mn1 C3 134.84(15) . . ?
C4 Mn1 C3 39.44(16) . . ?
N2 Mn1 C7 111.56(15) . . ?
C8 Mn1 C7 97.22(16) . . ?
C1 Mn1 C7 150.56(14) . . ?
C4 Mn1 C7 64.74(16) . . ?
C3 Mn1 C7 38.76(16) . . ?
N2 Mn1 C5 149.54(15) . . ?
C8 Mn1 C5 114.12(15) . . ?
C1 Mn1 C5 88.08(13) . . ?
C4 Mn1 C5 37.97(15) . . ?
C3 Mn1 C5 64.25(15) . . ?
C7 Mn1 C5 63.16(15) . . ?
N2 Mn1 C6 149.28(14) . . ?
C8 Mn1 C6 88.03(16) . . ?
C1 Mn1 C6 114.22(14) . . ?
C4 Mn1 C6 63.44(15) . . ?
C3 Mn1 C6 64.03(15) . . ?
C7 Mn1 C6 37.81(15) . . ?
C5 Mn1 C6 37.00(15) . . ?
C13 Mn2 C14 178.72(14) . . ?
C13 Mn2 N1 92.66(12) . . ?
C14 Mn2 N1 86.45(12) . . ?
C13 Mn2 P3 89.41(11) . . ?
C14 Mn2 P3 89.73(10) . . ?
N1 Mn2 P3 94.22(8) . . ?
C13 Mn2 P2 88.18(11) . . ?
C14 Mn2 P2 92.91(10) . . ?
N1 Mn2 P2 165.33(7) . . ?
P3 Mn2 P2 100.43(4) . . ?
C13 Mn2 P1 88.94(10) . . ?
C14 Mn2 P1 92.03(10) . . ?
N1 Mn2 P1 92.83(8) . . ?
P3 Mn2 P1 172.82(4) . . ?
P2 Mn2 P1 72.53(4) . . ?
C21 P1 C15 104.18(13) . . ?
C21 P1 C27 108.39(15) . . ?
C15 P1 C27 105.51(14) . . ?
C21 P1 Mn2 119.15(10) . . ?
C15 P1 Mn2 122.94(10) . . ?
C27 P1 Mn2 94.66(10) . . ?
C28 P2 C34 101.62(14) . . ?
C28 P2 C27 104.09(14) . . ?
C34 P2 C27 105.53(15) . . ?
C28 P2 Mn2 125.36(11) . . ?
C34 P2 Mn2 121.79(10) . . ?
C27 P2 Mn2 95.09(10) . . ?
O6 P3 O5 100.25(15) . . ?
O6 P3 O4 99.20(15) . . ?
O5 P3 O4 104.06(15) . . ?
O6 P3 Mn2 118.18(11) . . ?
O5 P3 Mn2 113.32(9) . . ?
O4 P3 Mn2 119.07(11) . . ?
C1 N1 Mn2 171.6(2) . . ?
O1 N2 Mn1 175.9(3) . . ?
C8 N3 C9 178.0(4) . . ?
C44 O4 P3 120.3(3) . . ?
C42 O5 P3 122.3(2) . . ?
C40 O6 P3 131.2(3) . . ?
N1 C1 Mn1 176.9(3) . . ?
C7 C3 C4 106.2(3) . . ?
C7 C3 C2 127.8(5) . . ?
C4 C3 C2 126.0(4) . . ?
C7 C3 Mn1 70.7(2) . . ?
C4 C3 Mn1 70.0(2) . . ?
C2 C3 Mn1 123.8(3) . . ?
C5 C4 C3 107.7(3) . . ?
C5 C4 Mn1 72.9(2) . . ?
C3 C4 Mn1 70.5(2) . . ?
C6 C5 C4 108.9(3) . . ?
C6 C5 Mn1 71.6(2) . . ?
C4 C5 Mn1 69.1(2) . . ?
C5 C6 C7 108.6(3) . . ?
C5 C6 Mn1 71.4(2) . . ?
C7 C6 Mn1 69.4(2) . . ?
C6 C7 C3 108.6(4) . . ?
C6 C7 Mn1 72.7(2) . . ?
C3 C7 Mn1 70.5(2) . . ?
N3 C8 Mn1 177.3(3) . . ?
C10' C9 N3 114.8(11) . . ?
C10' C9 C12 135.1(12) . . ?
N3 C9 C12 109.9(5) . . ?
C10' C9 C12' 127(3) . . ?
N3 C9 C12' 103.7(13) . . ?
C12 C9 C12' 33(2) . . ?
C10' C9 C10 52.9(18) . . ?
N3 C9 C10 107.8(4) . . ?
C12 C9 C10 115.4(7) . . ?
C12' C9 C10 143.1(15) . . ?
C10' C9 C11 56.2(19) . . ?
N3 C9 C11 104.7(4) . . ?
C12 C9 C11 109.6(8) . . ?
C12' C9 C11 80(2) . . ?
C10 C9 C11 108.9(7) . . ?
C10' C9 C11' 108(2) . . ?
N3 C9 C11' 100.0(7) . . ?
C12 C9 C11' 66.0(12) . . ?
C12' C9 C11' 99(2) . . ?
C10 C9 C11' 57.2(12) . . ?
C11 C9 C11' 154.7(8) . . ?
O2 C13 Mn2 179.1(3) . . ?
O3 C14 Mn2 177.3(3) . . ?
C20 C15 C16 119.5(3) . . ?
C20 C15 P1 120.5(2) . . ?
C16 C15 P1 120.0(2) . . ?
C17 C16 C15 120.1(3) . . ?
C18 C17 C16 120.1(4) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 120.1(3) . . ?
C15 C20 C19 119.9(3) . . ?
C22 C21 C26 119.5(3) . . ?
C22 C21 P1 123.1(2) . . ?
C26 C21 P1 117.4(2) . . ?
C21 C22 C23 119.3(3) . . ?
C24 C23 C22 120.5(3) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C26 119.9(3) . . ?
C25 C26 C21 120.5(3) . . ?
P1 C27 P2 94.53(14) . . ?
C29 C28 C33 119.1(3) . . ?
C29 C28 P2 120.2(3) . . ?
C33 C28 P2 120.7(3) . . ?
C28 C29 C30 120.0(4) . . ?
C31 C30 C29 120.8(4) . . ?
C30 C31 C32 119.9(4) . . ?
C31 C32 C33 120.2(4) . . ?
C28 C33 C32 120.0(4) . . ?
C39 C34 C35 119.3(3) . . ?
C39 C34 P2 119.5(2) . . ?
C35 C34 P2 121.1(3) . . ?
C34 C35 C36 119.7(4) . . ?
C37 C36 C35 120.6(3) . . ?
C36 C37 C38 119.9(3) . . ?
C37 C38 C39 120.1(4) . . ?
C38 C39 C34 120.4(3) . . ?
O6 C40 C41 114.8(5) . . ?
O5 C42 C43 110.0(3) . . ?
C45 C44 O4 117.3(5) . . ?
O999 C997 C998 124.2(8) . . ?
O999 C997 C999 119.9(7) . . ?
C998 C997 C999 115.9(6) . . ?
F6 P5 F4 92.8(3) . . ?
F6 P5 F5 175.7(4) . . ?
F4 P5 F5 91.2(2) . . ?
F6 P5 F2 90.3(3) . . ?
F4 P5 F2 92.2(3) . . ?
F5 P5 F2 91.1(3) . . ?
F6 P5 F1 89.2(2) . . ?
F4 P5 F1 92.4(3) . . ?
F5 P5 F1 89.1(3) . . ?
F2 P5 F1 175.3(3) . . ?
F6 P5 F3 92.1(3) . . ?
F4 P5 F3 175.1(3) . . ?
F5 P5 F3 83.9(3) . . ?
F2 P5 F3 87.9(2) . . ?
F1 P5 F3 87.5(3) . . ?
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 1.656(3) . ?
Mn1 C8 1.916(4) . ?
Mn1 C1 1.951(3) . ?
Mn1 C4 2.124(4) . ?
Mn1 C3 2.131(4) . ?
Mn1 C7 2.133(4) . ?
Mn1 C5 2.173(4) . ?
Mn1 C6 2.176(4) . ?
Mn2 C13 1.834(3) . ?
Mn2 C14 1.839(3) . ?
Mn2 N1 2.010(3) . ?
Mn2 P3 2.2114(10) . ?
Mn2 P2 2.2753(11) . ?
Mn2 P1 2.2960(10) . ?
P1 C21 1.819(3) . ?
P1 C15 1.825(3) . ?
P1 C27 1.836(3) . ?
P2 C28 1.835(3) . ?
P2 C34 1.837(3) . ?
P2 C27 1.846(3) . ?
P3 O6 1.597(3) . ?
P3 O5 1.600(3) . ?
P3 O4 1.610(3) . ?
N1 C1 1.153(4) . ?
N2 O1 1.171(4) . ?
N3 C8 1.150(4) . ?
N3 C9 1.463(5) . ?
O2 C13 1.147(4) . ?
O3 C14 1.146(4) . ?
O4 C44 1.450(6) . ?
O5 C42 1.459(4) . ?
O6 C40 1.375(5) . ?
C2 C3 1.500(6) . ?
C3 C7 1.415(6) . ?
C3 C4 1.436(6) . ?
C4 C5 1.399(5) . ?
C5 C6 1.380(5) . ?
C6 C7 1.397(6) . ?
C9 C10' 1.34(2) . ?
C9 C12 1.466(10) . ?
C9 C12' 1.48(4) . ?
C9 C10 1.482(7) . ?
C9 C11 1.592(9) . ?
C9 C11' 1.72(2) . ?
C15 C20 1.391(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.384(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.378(6) . ?
C19 C20 1.393(5) . ?
C21 C22 1.393(4) . ?
C21 C26 1.396(4) . ?
C22 C23 1.396(5) . ?
C23 C24 1.379(6) . ?
C24 C25 1.376(5) . ?
C25 C26 1.383(5) . ?
C28 C29 1.378(5) . ?
C28 C33 1.385(5) . ?
C29 C30 1.403(5) . ?
C30 C31 1.348(7) . ?
C31 C32 1.377(7) . ?
C32 C33 1.396(5) . ?
C34 C39 1.391(4) . ?
C34 C35 1.395(5) . ?
C35 C36 1.395(5) . ?
C36 C37 1.379(6) . ?
C37 C38 1.382(6) . ?
C38 C39 1.390(5) . ?
C40 C41 1.403(7) . ?
C42 C43 1.463(6) . ?
C44 C45 1.337(7) . ?
O999 C997 1.183(7) . ?
C997 C998 1.429(8) . ?
C997 C999 1.528(9) . ?
P5 F6 1.501(4) . ?
P5 F4 1.528(4) . ?
P5 F5 1.565(5) . ?
P5 F2 1.574(5) . ?
P5 F1 1.589(5) . ?
P5 F3 1.616(4) . ?
