#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:07:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007251.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_7007251
loop_
_publ_author_name
'Adams, Christopher J.'
'Connelly, Neil G.'
'Goodwin, Nicholas J.'
'Hayward, Owen D.'
'Orpen, A. Guy'
'Wood, Andrew J.'
_publ_section_title
;
 Metal-metal charge transfer and solvatochromism in cyanomanganese
 carbonyl complexes of ruthenium and osmium.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3584
_journal_page_last               3596
_journal_paper_doi               10.1039/b602334g
_journal_year                    2006
_chemical_formula_sum            'C67 H89 F18 Mn N6 O6 P7 Ru'
_chemical_formula_weight         1789.24
_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                104.96(2)
_cell_angle_beta                 100.72(4)
_cell_angle_gamma                98.59(3)
_cell_formula_units_Z            2
_cell_length_a                   11.596(8)
_cell_length_b                   14.943(8)
_cell_length_c                   25.237(15)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    173(2)
_cell_volume                     4060(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens 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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.2091
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21254
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.894391
_exptl_absorpt_correction_T_min  0.743183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green-red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1834
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         13903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0314P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                6360
_reflns_number_total             13903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602334g.txt
_cod_data_source_block           10
_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               7007251
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
Ru1 Ru 0.82084(6) 0.79855(4) 0.34155(3) 0.02470(18) Uani 1 1 d . . .
Mn1 Mn 0.60594(9) 0.80263(7) 0.14646(4) 0.0209(3) Uani 1 1 d . . .
P1 P 0.50886(17) 0.64633(13) 0.10820(8) 0.0249(5) Uani 1 1 d . . .
P2 P 0.73271(17) 0.72632(14) 0.10119(8) 0.0255(5) Uani 1 1 d . . .
P3 P 0.47625(17) 0.87977(13) 0.19023(8) 0.0234(5) Uani 1 1 d . . .
P4 P 0.69745(17) 0.95986(14) 0.18240(8) 0.0248(5) Uani 1 1 d . . .
N1 N 0.7336(5) 0.7902(4) 0.2637(2) 0.0223(15) Uani 1 1 d . . .
N2 N 0.9789(5) 0.7788(4) 0.3131(2) 0.0341(17) Uani 1 1 d . . .
H2A H 0.9974 0.7236 0.3173 0.051 Uiso 1 1 calc R . .
H2B H 1.0405 0.8279 0.3338 0.051 Uiso 1 1 calc R . .
H2C H 0.9665 0.7766 0.2761 0.051 Uiso 1 1 calc R . .
N3 N 0.9122(5) 0.8094(4) 0.4241(2) 0.0310(16) Uani 1 1 d . . .
H3A H 0.9816 0.7883 0.4230 0.047 Uiso 1 1 calc R . .
H3B H 0.8651 0.7736 0.4393 0.047 Uiso 1 1 calc R . .
H3C H 0.9293 0.8710 0.4456 0.047 Uiso 1 1 calc R . .
N4 N 0.6626(5) 0.8204(4) 0.3686(2) 0.0317(16) Uani 1 1 d . . .
H4A H 0.6823 0.8623 0.4038 0.048 Uiso 1 1 calc R . .
H4B H 0.6207 0.7643 0.3694 0.048 Uiso 1 1 calc R . .
H4C H 0.6168 0.8439 0.3443 0.048 Uiso 1 1 calc R . .
N5 N 0.8755(5) 0.9457(4) 0.3573(2) 0.0336(17) Uani 1 1 d . . .
H5A H 0.9425 0.9680 0.3860 0.050 Uiso 1 1 calc R . .
H5B H 0.8158 0.9748 0.3671 0.050 Uiso 1 1 calc R . .
H5C H 0.8919 0.9579 0.3257 0.050 Uiso 1 1 calc R . .
N6 N 0.7684(5) 0.6514(4) 0.3282(2) 0.0372(17) Uani 1 1 d . . .
H6A H 0.7662 0.6401 0.3618 0.056 Uiso 1 1 calc R . .
H6B H 0.8220 0.6213 0.3126 0.056 Uiso 1 1 calc R . .
H6C H 0.6942 0.6296 0.3045 0.056 Uiso 1 1 calc R . .
C1 C 0.6849(6) 0.7918(4) 0.2186(3) 0.0207(17) Uani 1 1 d . . .
C2 C 0.5433(6) 0.8217(5) 0.0809(3) 0.0247(18) Uani 1 1 d . . .
O1 O 0.5051(4) 0.8326(4) 0.0379(2) 0.0377(14) Uani 1 1 d . . .
C3 C 0.6189(6) 0.6160(5) 0.0657(3) 0.0286(19) Uani 1 1 d . . .
H3D H 0.6485 0.5591 0.0704 0.034 Uiso 1 1 calc R . .
H3E H 0.5875 0.6083 0.0252 0.034 Uiso 1 1 calc R . .
C4 C 0.5882(6) 0.9915(5) 0.2243(3) 0.0280(19) Uani 1 1 d . . .
H4D H 0.5574 1.0473 0.2184 0.034 Uiso 1 1 calc R . .
H4E H 0.6198 1.0013 0.2650 0.034 Uiso 1 1 calc R . .
C11 C 0.6981(7) 1.0364(5) 0.1365(3) 0.0277(19) Uani 1 1 d . . .
C12 C 0.8051(7) 1.0740(5) 0.1242(3) 0.038(2) Uani 1 1 d . . .
H12 H 0.8796 1.0656 0.1433 0.045 Uiso 1 1 calc R . .
C13 C 0.8034(7) 1.1236(6) 0.0844(3) 0.044(2) Uani 1 1 d . . .
H13 H 0.8761 1.1480 0.0760 0.053 Uiso 1 1 calc R . .
C14 C 0.6948(7) 1.1368(5) 0.0571(3) 0.037(2) Uani 1 1 d . . .
H14 H 0.6927 1.1709 0.0300 0.044 Uiso 1 1 calc R . .
C15 C 0.5899(7) 1.1004(5) 0.0692(3) 0.042(2) Uani 1 1 d . . .
H15 H 0.5157 1.1094 0.0501 0.050 Uiso 1 1 calc R . .
C16 C 0.5905(7) 1.0514(5) 0.1085(3) 0.037(2) Uani 1 1 d . . .
H16 H 0.5172 1.0276 0.1166 0.044 Uiso 1 1 calc R . .
C21 C 0.8436(6) 1.0081(5) 0.2305(3) 0.0262(18) Uani 1 1 d . . .
C22 C 0.9346(7) 0.9590(6) 0.2256(3) 0.038(2) Uani 1 1 d . . .
H22 H 0.9182 0.8980 0.1991 0.045 Uiso 1 1 calc R . .
C23 C 1.0517(7) 0.9979(7) 0.2594(4) 0.049(3) Uani 1 1 d . . .
H23 H 1.1140 0.9641 0.2544 0.059 Uiso 1 1 calc R . .
C24 C 1.0764(8) 1.0844(7) 0.2995(4) 0.057(3) Uani 1 1 d . . .
H24 H 1.1551 1.1103 0.3226 0.069 Uiso 1 1 calc R . .
C25 C 0.9849(8) 1.1336(6) 0.3058(4) 0.056(3) Uani 1 1 d . . .
H25 H 1.0003 1.1932 0.3336 0.067 Uiso 1 1 calc R . .
C26 C 0.8699(7) 1.0950(6) 0.2710(3) 0.042(2) Uani 1 1 d . . .
H26 H 0.8082 1.1295 0.2753 0.051 Uiso 1 1 calc R . .
C31 C 0.3464(6) 0.9111(5) 0.1512(3) 0.0247(18) Uani 1 1 d . . .
C32 C 0.3087(7) 0.9948(6) 0.1728(3) 0.042(2) Uani 1 1 d . . .
H32 H 0.3536 1.0384 0.2076 0.050 Uiso 1 1 calc R . .
C33 C 0.2067(7) 1.0149(6) 0.1440(4) 0.048(2) Uani 1 1 d . . .
H33 H 0.1835 1.0731 0.1585 0.058 Uiso 1 1 calc R . .
C34 C 0.1383(7) 0.9502(6) 0.0940(4) 0.045(2) Uani 1 1 d . . .
H34 H 0.0675 0.9634 0.0746 0.054 Uiso 1 1 calc R . .
C35 C 0.1728(6) 0.8670(5) 0.0727(3) 0.034(2) Uani 1 1 d . . .
H35 H 0.1259 0.8228 0.0384 0.041 Uiso 1 1 calc R . .
C36 C 0.2764(6) 0.8469(5) 0.1010(3) 0.0298(19) Uani 1 1 d . . .
H36 H 0.2994 0.7889 0.0860 0.036 Uiso 1 1 calc R . .
C41 C 0.4200(6) 0.8519(5) 0.2475(3) 0.0279(19) Uani 1 1 d . . .
C42 C 0.3901(6) 0.7580(5) 0.2473(3) 0.0312(19) Uani 1 1 d . . .
H42 H 0.3997 0.7095 0.2166 0.037 Uiso 1 1 calc R . .
C43 C 0.3469(7) 0.7329(6) 0.2901(4) 0.041(2) Uani 1 1 d . . .
H43 H 0.3300 0.6685 0.2896 0.050 Uiso 1 1 calc R . .
C44 C 0.3289(7) 0.8031(7) 0.3336(4) 0.046(2) Uani 1 1 d . . .
H44 H 0.2974 0.7865 0.3628 0.055 Uiso 1 1 calc R . .
C45 C 0.3562(8) 0.8972(7) 0.3352(4) 0.056(3) Uani 1 1 d . . .
H45 H 0.3446 0.9452 0.3656 0.067 Uiso 1 1 calc R . .
C46 C 0.4005(7) 0.9209(6) 0.2922(3) 0.043(2) Uani 1 1 d . . .
H46 H 0.4180 0.9855 0.2931 0.052 Uiso 1 1 calc R . .
C51 C 0.7877(6) 0.7559(6) 0.0432(3) 0.033(2) Uani 1 1 d . . .
C52 C 0.7858(6) 0.8434(6) 0.0355(3) 0.038(2) Uani 1 1 d . . .
H52 H 0.7589 0.8894 0.0613 0.046 Uiso 1 1 calc R . .
C53 C 0.8233(7) 0.8652(6) -0.0103(4) 0.051(2) Uani 1 1 d . . .
H53 H 0.8217 0.9259 -0.0155 0.061 Uiso 1 1 calc R . .
C54 C 0.8620(7) 0.7990(7) -0.0476(4) 0.055(3) Uani 1 1 d . . .
H54 H 0.8877 0.8137 -0.0786 0.066 Uiso 1 1 calc R . .
C55 C 0.8638(7) 0.7111(7) -0.0402(3) 0.049(2) Uani 1 1 d . . .
H55 H 0.8903 0.6652 -0.0663 0.059 Uiso 1 1 calc R . .
C56 C 0.8275(7) 0.6890(6) 0.0047(3) 0.042(2) Uani 1 1 d . . .
H56 H 0.8295 0.6282 0.0096 0.051 Uiso 1 1 calc R . .
C61 C 0.8620(6) 0.6906(5) 0.1371(3) 0.0291(19) Uani 1 1 d . . .
C62 C 0.8479(7) 0.6176(5) 0.1619(3) 0.035(2) Uani 1 1 d . . .
H62 H 0.7696 0.5840 0.1589 0.042 Uiso 1 1 calc R . .
C63 C 0.9463(8) 0.5936(6) 0.1905(3) 0.043(2) Uani 1 1 d . . .
H63 H 0.9356 0.5429 0.2066 0.052 Uiso 1 1 calc R . .
C64 C 1.0597(7) 0.6432(6) 0.1958(3) 0.049(2) Uani 1 1 d . . .
H64 H 1.1274 0.6271 0.2159 0.059 Uiso 1 1 calc R . .
C65 C 1.0756(7) 0.7152(6) 0.1725(3) 0.045(2) Uani 1 1 d . . .
H65 H 1.1544 0.7491 0.1765 0.054 Uiso 1 1 calc R . .
C66 C 0.9787(7) 0.7395(5) 0.1432(3) 0.035(2) Uani 1 1 d . . .
H66 H 0.9911 0.7898 0.1269 0.042 Uiso 1 1 calc R . .
C71 C 0.3610(6) 0.6165(5) 0.0589(3) 0.0270(19) Uani 1 1 d . . .
C72 C 0.3498(7) 0.6262(5) 0.0046(3) 0.037(2) Uani 1 1 d . . .
H72 H 0.4193 0.6410 -0.0089 0.044 Uiso 1 1 calc R . .
C73 C 0.2349(9) 0.6140(5) -0.0297(4) 0.053(3) Uani 1 1 d . . .
H73 H 0.2262 0.6200 -0.0667 0.064 Uiso 1 1 calc R . .
C74 C 0.1352(9) 0.5933(6) -0.0095(5) 0.067(3) Uani 1 1 d . . .
H74 H 0.0576 0.5847 -0.0329 0.080 Uiso 1 1 calc R . .
C75 C 0.1459(8) 0.5848(6) 0.0442(5) 0.069(3) Uani 1 1 d . . .
H75 H 0.0763 0.5716 0.0580 0.082 Uiso 1 1 calc R . .
C76 C 0.2584(7) 0.5956(5) 0.0778(4) 0.043(2) Uani 1 1 d . . .
H76 H 0.2657 0.5886 0.1146 0.051 Uiso 1 1 calc R . .
C81 C 0.4919(6) 0.5507(5) 0.1412(3) 0.0291(19) Uani 1 1 d . . .
C86 C 0.5228(6) 0.5653(5) 0.1992(3) 0.036(2) Uani 1 1 d . . .
H86 H 0.5549 0.6275 0.2239 0.043 Uiso 1 1 calc R . .
C85 C 0.5070(7) 0.4894(6) 0.2212(4) 0.057(3) Uani 1 1 d . . .
H85 H 0.5270 0.5001 0.2609 0.068 Uiso 1 1 calc R . .
C84 C 0.4624(8) 0.3984(6) 0.1858(4) 0.065(3) Uani 1 1 d . . .
H84 H 0.4502 0.3468 0.2010 0.078 Uiso 1 1 calc R . .
C83 C 0.4357(8) 0.3830(6) 0.1282(4) 0.061(3) Uani 1 1 d . . .
H83 H 0.4090 0.3202 0.1036 0.074 Uiso 1 1 calc R . .
C82 C 0.4475(7) 0.4580(5) 0.1061(3) 0.048(2) Uani 1 1 d . . .
H82 H 0.4250 0.4467 0.0664 0.058 Uiso 1 1 calc R . .
C101 C 0.4562(8) 0.5152(6) 0.4028(4) 0.075(3) Uani 1 1 d . . .
H10D H 0.3718 0.5050 0.4048 0.112 Uiso 1 1 calc R . .
H10E H 0.5047 0.5018 0.4349 0.112 Uiso 1 1 calc R . .
H10F H 0.4644 0.4729 0.3676 0.112 Uiso 1 1 calc R . .
C102 C 0.4979(8) 0.6147(7) 0.4047(5) 0.054(3) Uani 1 1 d . . .
C103 C 0.4995(9) 0.6890(7) 0.4568(4) 0.094(4) Uani 1 1 d . . .
H10A H 0.5453 0.6755 0.4895 0.141 Uiso 1 1 calc R . .
H10B H 0.4170 0.6898 0.4606 0.141 Uiso 1 1 calc R . .
H10C H 0.5370 0.7508 0.4546 0.141 Uiso 1 1 calc R . .
O11 O 0.5309(5) 0.6357(4) 0.3652(3) 0.0587(18) Uani 1 1 d . . .
C111 C 0.8242(13) 0.3710(10) 0.3048(6) 0.170(7) Uani 1 1 d . . .
H11D H 0.8968 0.3450 0.3039 0.254 Uiso 1 1 calc R . .
H11E H 0.7618 0.3255 0.3110 0.254 Uiso 1 1 calc R . .
H11F H 0.8424 0.4304 0.3355 0.254 Uiso 1 1 calc R . .
C112 C 0.7808(11) 0.3895(9) 0.2500(7) 0.105(5) Uani 1 1 d . . .
C113 C 0.7349(13) 0.3046(8) 0.1979(6) 0.158(6) Uani 1 1 d . . .
H11A H 0.6727 0.2595 0.2045 0.237 Uiso 1 1 calc R . .
H11B H 0.8013 0.2740 0.1898 0.237 Uiso 1 1 calc R . .
H11C H 0.7010 0.3255 0.1657 0.237 Uiso 1 1 calc R . .
O12 O 0.7793(6) 0.4704(5) 0.2451(3) 0.093(3) Uani 1 1 d . . .
C121 C -0.1935(11) 0.5617(9) -0.2340(7) 0.165(7) Uani 1 1 d . . .
H12D H -0.1654 0.5253 -0.2655 0.247 Uiso 1 1 calc R . .
H12E H -0.2673 0.5808 -0.2487 0.247 Uiso 1 1 calc R . .
H12F H -0.2096 0.5225 -0.2095 0.247 Uiso 1 1 calc R . .
C122 C -0.1035(11) 0.6439(10) -0.2025(5) 0.082(4) Uani 1 1 d . . .
C123 C -0.0978(12) 0.7226(10) -0.2219(7) 0.202(10) Uani 1 1 d . . .
H12A H -0.1792 0.7297 -0.2366 0.304 Uiso 1 1 calc R . .
H12B H -0.0544 0.7147 -0.2521 0.304 Uiso 1 1 calc R . .
H12C H -0.0556 0.7792 -0.1908 0.304 Uiso 1 1 calc R . .
O13 O -0.0431(9) 0.6417(8) -0.1583(4) 0.148(4) Uani 1 1 d . . .
C131 C 0.5780(9) 1.1173(7) 0.4405(4) 0.085(4) Uani 1 1 d . . .
H13D H 0.5320 1.1591 0.4257 0.127 Uiso 1 1 calc R . .
H13E H 0.6105 1.1455 0.4812 0.127 Uiso 1 1 calc R . .
H13F H 0.5253 1.0556 0.4333 0.127 Uiso 1 1 calc R . .
C132 C 0.6784(9) 1.1047(7) 0.4119(4) 0.050(3) Uani 1 1 d . . .
C133 C 0.7819(9) 1.1857(7) 0.4284(5) 0.096(4) Uani 1 1 d . . .
H13A H 0.8195 1.2000 0.4685 0.144 Uiso 1 1 calc R . .
H13B H 0.7540 1.2413 0.4213 0.144 Uiso 1 1 calc R . .
H13C H 0.8406 1.1695 0.4060 0.144 Uiso 1 1 calc R . .
O14 O 0.6762(5) 1.0313(4) 0.3778(3) 0.0622(19) Uani 1 1 d . . .
C141 C 0.7839(10) 0.4994(8) 0.4618(5) 0.123(5) Uani 1 1 d . . .
H14D H 0.7374 0.4737 0.4853 0.185 Uiso 1 1 calc R . .
H14E H 0.8606 0.4788 0.4651 0.185 Uiso 1 1 calc R . .
H14F H 0.7386 0.4763 0.4224 0.185 Uiso 1 1 calc R . .
C142 C 0.8069(9) 0.6064(8) 0.4815(5) 0.072(3) Uani 1 1 d . . .
C143 C 0.8644(14) 0.6538(9) 0.5400(5) 0.188(9) Uani 1 1 d . . .
H14A H 0.9195 0.6169 0.5540 0.282 Uiso 1 1 calc R . .
H14B H 0.8034 0.6598 0.5621 0.282 Uiso 1 1 calc R . .
H14C H 0.9093 0.7169 0.5435 0.282 Uiso 1 1 calc R . .
O15 O 0.7769(5) 0.6472(4) 0.4475(3) 0.0609(19) Uani 1 1 d . . .
P5 P 1.2018(2) 1.03191(17) 0.45968(10) 0.0409(6) Uani 1 1 d . . .
P6 P 0.4710(4) 1.2487(2) 0.31122(14) 0.1063(14) Uani 1 1 d . . .
P7 P 1.1147(2) 0.6071(2) 0.39173(13) 0.0600(8) Uani 1 1 d . . .
F1 F 1.1505(5) 0.9932(4) 0.5053(2) 0.096(2) Uani 1 1 d . . .
F2 F 1.2685(4) 1.1269(4) 0.5080(2) 0.0773(17) Uani 1 1 d . . .
F3 F 1.2495(5) 1.0733(4) 0.4149(2) 0.0712(16) Uani 1 1 d . . .
F4 F 1.1317(4) 0.9382(3) 0.4107(2) 0.0781(17) Uani 1 1 d . . .
F5 F 1.3144(4) 0.9868(4) 0.4692(2) 0.0703(16) Uani 1 1 d . . .
F6 F 1.0861(4) 1.0770(4) 0.4499(2) 0.0750(17) Uani 1 1 d . . .
F7 F 0.3589(8) 1.2919(5) 0.3136(5) 0.245(6) Uani 1 1 d . . .
F8 F 0.4438(13) 1.2113(5) 0.2473(3) 0.304(8) Uani 1 1 d . . .
F9 F 0.5896(10) 1.2061(6) 0.3113(4) 0.195(4) Uani 1 1 d . . .
F10 F 0.4060(7) 1.1506(4) 0.3152(3) 0.144(3) Uani 1 1 d . . .
F11 F 0.5387(8) 1.3459(4) 0.3061(3) 0.148(3) Uani 1 1 d . . .
F12 F 0.5146(7) 1.2890(4) 0.3750(3) 0.128(3) Uani 1 1 d . . .
F19 F 1.1983(6) 0.6210(5) 0.4502(3) 0.122(3) Uani 1 1 d . . .
F20 F 1.0012(6) 0.6037(5) 0.4153(4) 0.156(4) Uani 1 1 d . . .
F21 F 1.0997(5) 0.4968(4) 0.3776(3) 0.094(2) Uani 1 1 d . . .
F22 F 1.0361(6) 0.5970(4) 0.3311(3) 0.120(3) Uani 1 1 d . . .
F23 F 1.2276(5) 0.6144(4) 0.3665(3) 0.097(2) Uani 1 1 d . . .
F24 F 1.1303(4) 0.7212(3) 0.4065(2) 0.0700(16) 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'
Ru Ru -1.2594 0.8363 '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 Ru1 N5 88.9(2) . . ?
N1 Ru1 N3 179.1(2) . . ?
N5 Ru1 N3 90.4(2) . . ?
N1 Ru1 N6 92.8(2) . . ?
N5 Ru1 N6 178.3(2) . . ?
N3 Ru1 N6 88.0(2) . . ?
N1 Ru1 N4 88.2(2) . . ?
N5 Ru1 N4 89.6(2) . . ?
N3 Ru1 N4 91.3(2) . . ?
N6 Ru1 N4 90.3(2) . . ?
N1 Ru1 N2 90.7(2) . . ?
N5 Ru1 N2 89.5(2) . . ?
N3 Ru1 N2 89.7(2) . . ?
N6 Ru1 N2 90.6(2) . . ?
N4 Ru1 N2 178.6(2) . . ?
C2 Mn1 C1 174.9(3) . . ?
C2 Mn1 P2 87.1(2) . . ?
C1 Mn1 P2 92.2(2) . . ?
C2 Mn1 P4 90.1(2) . . ?
C1 Mn1 P4 85.3(2) . . ?
P2 Mn1 P4 107.24(9) . . ?
C2 Mn1 P3 91.7(2) . . ?
C1 Mn1 P3 89.0(2) . . ?
P2 Mn1 P3 178.78(8) . . ?
P4 Mn1 P3 72.86(9) . . ?
C2 Mn1 P1 88.0(2) . . ?
C1 Mn1 P1 96.6(2) . . ?
P2 Mn1 P1 73.61(9) . . ?
P4 Mn1 P1 177.91(8) . . ?
P3 Mn1 P1 106.25(9) . . ?
C81 P1 C71 100.0(3) . . ?
C81 P1 C3 103.2(3) . . ?
C71 P1 C3 107.1(3) . . ?
C81 P1 Mn1 130.3(3) . . ?
C71 P1 Mn1 119.3(2) . . ?
C3 P1 Mn1 93.6(2) . . ?
C61 P2 C51 101.4(3) . . ?
C61 P2 C3 105.7(3) . . ?
C51 P2 C3 103.5(3) . . ?
C61 P2 Mn1 123.9(2) . . ?
C51 P2 Mn1 124.3(3) . . ?
C3 P2 Mn1 94.3(2) . . ?
C41 P3 C31 101.9(3) . . ?
C41 P3 C4 104.4(3) . . ?
C31 P3 C4 106.1(3) . . ?
C41 P3 Mn1 124.3(3) . . ?
C31 P3 Mn1 122.6(2) . . ?
C4 P3 Mn1 94.2(2) . . ?
C21 P4 C11 101.1(3) . . ?
C21 P4 C4 105.7(3) . . ?
C11 P4 C4 106.0(3) . . ?
C21 P4 Mn1 126.2(2) . . ?
C11 P4 Mn1 120.4(2) . . ?
C4 P4 Mn1 94.7(2) . . ?
C1 N1 Ru1 175.4(5) . . ?
N1 C1 Mn1 176.6(6) . . ?
O1 C2 Mn1 178.0(7) . . ?
P2 C3 P1 96.2(3) . . ?
P4 C4 P3 95.7(3) . . ?
C16 C11 C12 118.3(6) . . ?
C16 C11 P4 120.3(6) . . ?
C12 C11 P4 121.1(5) . . ?
C13 C12 C11 120.8(7) . . ?
C14 C13 C12 119.4(7) . . ?
C15 C14 C13 119.8(7) . . ?
C16 C15 C14 121.2(7) . . ?
C15 C16 C11 120.3(7) . . ?
C22 C21 C26 117.8(7) . . ?
C22 C21 P4 119.7(6) . . ?
C26 C21 P4 122.5(6) . . ?
C21 C22 C23 121.1(8) . . ?
C24 C23 C22 120.4(9) . . ?
C23 C24 C25 119.1(8) . . ?
C24 C25 C26 119.7(9) . . ?
C21 C26 C25 121.9(9) . . ?
C36 C31 C32 118.3(7) . . ?
C36 C31 P3 119.8(6) . . ?
C32 C31 P3 121.7(6) . . ?
C33 C32 C31 120.9(8) . . ?
C32 C33 C34 120.0(8) . . ?
C35 C34 C33 120.0(8) . . ?
C34 C35 C36 120.4(8) . . ?
C31 C36 C35 120.5(7) . . ?
C42 C41 C46 117.1(7) . . ?
C42 C41 P3 120.0(6) . . ?
C46 C41 P3 122.8(6) . . ?
C43 C42 C41 122.3(7) . . ?
C44 C43 C42 118.9(8) . . ?
C43 C44 C45 120.7(8) . . ?
C44 C45 C46 119.4(8) . . ?
C45 C46 C41 121.5(8) . . ?
C52 C51 C56 119.0(7) . . ?
C52 C51 P2 120.1(6) . . ?
C56 C51 P2 120.8(6) . . ?
C51 C52 C53 120.4(8) . . ?
C54 C53 C52 119.9(8) . . ?
C53 C54 C55 119.9(8) . . ?
C54 C55 C56 120.6(8) . . ?
C55 C56 C51 120.1(8) . . ?
C62 C61 C66 117.9(7) . . ?
C62 C61 P2 121.5(6) . . ?
C66 C61 P2 120.6(5) . . ?
C63 C62 C61 120.8(7) . . ?
C64 C63 C62 119.9(7) . . ?
C65 C64 C63 120.3(8) . . ?
C64 C65 C66 120.7(8) . . ?
C65 C66 C61 120.4(7) . . ?
C76 C71 C72 119.2(7) . . ?
C76 C71 P1 119.6(6) . . ?
C72 C71 P1 120.7(6) . . ?
C71 C72 C73 119.4(8) . . ?
C74 C73 C72 119.8(9) . . ?
C73 C74 C75 121.0(9) . . ?
C74 C75 C76 119.5(10) . . ?
C75 C76 C71 121.1(9) . . ?
C86 C81 C82 118.2(7) . . ?
C86 C81 P1 123.5(6) . . ?
C82 C81 P1 118.2(6) . . ?
C85 C86 C81 120.4(7) . . ?
C84 C85 C86 120.5(8) . . ?
C83 C84 C85 119.5(8) . . ?
C82 C83 C84 120.4(8) . . ?
C83 C82 C81 121.0(8) . . ?
O11 C102 C101 122.0(10) . . ?
O11 C102 C103 120.8(10) . . ?
C101 C102 C103 117.2(9) . . ?
O12 C112 C111 123.6(14) . . ?
O12 C112 C113 119.0(15) . . ?
C111 C112 C113 117.5(12) . . ?
O13 C122 C123 124.7(15) . . ?
O13 C122 C121 117.0(14) . . ?
C123 C122 C121 118.1(13) . . ?
O14 C132 C133 121.6(9) . . ?
O14 C132 C131 121.2(10) . . ?
C133 C132 C131 117.2(9) . . ?
O15 C142 C143 123.7(11) . . ?
O15 C142 C141 118.4(11) . . ?
C143 C142 C141 118.0(10) . . ?
F5 P5 F3 90.3(3) . . ?
F5 P5 F1 91.7(3) . . ?
F3 P5 F1 177.8(3) . . ?
F5 P5 F2 91.4(3) . . ?
F3 P5 F2 90.1(3) . . ?
F1 P5 F2 89.0(3) . . ?
F5 P5 F4 90.3(3) . . ?
F3 P5 F4 89.6(3) . . ?
F1 P5 F4 91.3(3) . . ?
F2 P5 F4 178.3(3) . . ?
F5 P5 F6 179.4(3) . . ?
F3 P5 F6 90.0(3) . . ?
F1 P5 F6 87.9(3) . . ?
F2 P5 F6 89.1(3) . . ?
F4 P5 F6 89.2(3) . . ?
F8 P6 F12 172.9(8) . . ?
F8 P6 F7 95.7(7) . . ?
F12 P6 F7 90.0(6) . . ?
F8 P6 F10 91.3(4) . . ?
F12 P6 F10 92.7(4) . . ?
F7 P6 F10 93.2(6) . . ?
F8 P6 F11 87.7(4) . . ?
F12 P6 F11 88.2(4) . . ?
F7 P6 F11 88.3(5) . . ?
F10 P6 F11 178.3(6) . . ?
F8 P6 F9 86.5(7) . . ?
F12 P6 F9 87.8(5) . . ?
F7 P6 F9 177.7(6) . . ?
F10 P6 F9 87.3(4) . . ?
F11 P6 F9 91.3(6) . . ?
F20 P7 F19 92.8(5) . . ?
F20 P7 F23 177.1(4) . . ?
F19 P7 F23 89.0(4) . . ?
F20 P7 F21 91.0(3) . . ?
F19 P7 F21 90.8(3) . . ?
F23 P7 F21 91.2(3) . . ?
F20 P7 F22 90.3(4) . . ?
F19 P7 F22 176.3(4) . . ?
F23 P7 F22 87.8(4) . . ?
F21 P7 F22 91.2(4) . . ?
F20 P7 F24 88.9(3) . . ?
F19 P7 F24 89.1(4) . . ?
F23 P7 F24 88.9(3) . . ?
F21 P7 F24 179.9(4) . . ?
F22 P7 F24 88.9(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
Ru1 N1 1.998(6) . ?
Ru1 N5 2.106(5) . ?
Ru1 N3 2.106(5) . ?
Ru1 N6 2.112(5) . ?
Ru1 N4 2.114(5) . ?
Ru1 N2 2.122(6) . ?
Mn1 C2 1.790(7) . ?
Mn1 C1 1.937(7) . ?
Mn1 P2 2.285(3) . ?
Mn1 P4 2.295(3) . ?
Mn1 P3 2.300(3) . ?
Mn1 P1 2.302(3) . ?
P1 C81 1.834(7) . ?
P1 C71 1.838(7) . ?
P1 C3 1.847(7) . ?
P2 C61 1.826(7) . ?
P2 C51 1.829(7) . ?
P2 C3 1.846(7) . ?
P3 C41 1.807(7) . ?
P3 C31 1.831(7) . ?
P3 C4 1.845(7) . ?
P4 C21 1.812(7) . ?
P4 C11 1.826(7) . ?
P4 C4 1.834(7) . ?
N1 C1 1.182(7) . ?
C2 O1 1.156(7) . ?
C11 C16 1.394(9) . ?
C11 C12 1.406(9) . ?
C12 C13 1.392(9) . ?
C13 C14 1.388(9) . ?
C14 C15 1.377(9) . ?
C15 C16 1.377(9) . ?
C21 C22 1.378(10) . ?
C21 C26 1.379(10) . ?
C22 C23 1.409(10) . ?
C23 C24 1.372(12) . ?
C24 C25 1.388(12) . ?
C25 C26 1.398(10) . ?
C31 C36 1.393(9) . ?
C31 C32 1.398(9) . ?
C32 C33 1.384(9) . ?
C33 C34 1.387(11) . ?
C34 C35 1.371(10) . ?
C35 C36 1.393(9) . ?
C41 C42 1.392(9) . ?
C41 C46 1.396(10) . ?
C42 C43 1.384(9) . ?
C43 C44 1.380(11) . ?
C44 C45 1.382(10) . ?
C45 C46 1.387(10) . ?
C51 C52 1.373(9) . ?
C51 C56 1.399(10) . ?
C52 C53 1.404(9) . ?
C53 C54 1.370(11) . ?
C54 C55 1.377(10) . ?
C55 C56 1.379(10) . ?
C61 C62 1.395(9) . ?
C61 C66 1.399(9) . ?
C62 C63 1.379(9) . ?
C63 C64 1.375(10) . ?
C64 C65 1.359(9) . ?
C65 C66 1.376(9) . ?
C71 C76 1.385(9) . ?
C71 C72 1.399(9) . ?
C72 C73 1.405(10) . ?
C73 C74 1.373(12) . ?
C74 C75 1.378(12) . ?
C75 C76 1.380(11) . ?
C81 C86 1.391(9) . ?
C81 C82 1.397(10) . ?
C86 C85 1.389(9) . ?
C85 C84 1.380(11) . ?
C84 C83 1.379(11) . ?
C83 C82 1.376(9) . ?
C101 C102 1.479(11) . ?
C102 O11 1.228(10) . ?
C102 C103 1.480(12) . ?
C111 C112 1.492(16) . ?
C112 O12 1.247(11) . ?
C112 C113 1.516(16) . ?
C121 C122 1.427(15) . ?
C122 O13 1.213(12) . ?
C122 C123 1.383(14) . ?
C131 C132 1.489(11) . ?
C132 O14 1.201(10) . ?
C132 C133 1.483(11) . ?
C141 C142 1.512(13) . ?
C142 O15 1.205(10) . ?
C142 C143 1.440(14) . ?
P5 F5 1.564(5) . ?
P5 F3 1.567(5) . ?
P5 F1 1.585(5) . ?
P5 F2 1.590(5) . ?
P5 F4 1.595(5) . ?
P5 F6 1.596(5) . ?
P6 F8 1.519(8) . ?
P6 F12 1.522(7) . ?
P6 F7 1.538(9) . ?
P6 F10 1.582(7) . ?
P6 F11 1.592(7) . ?
P6 F9 1.599(9) . ?
P7 F20 1.541(6) . ?
P7 F19 1.553(6) . ?
P7 F23 1.560(5) . ?
P7 F21 1.569(6) . ?
P7 F22 1.587(6) . ?
P7 F24 1.623(5) . ?
