#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:12:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/68/7046868.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_7046868
loop_
_publ_author_name
'Zhu, Xiao-Quan'
'Su, Shao-Dong'
'Wen, Yue-Hong'
'Zhang, Lin-Tao'
'Yang, Yu-Ying'
'Wu, Xin-Tao'
'Sheng, Tian-Lu'
_publ_section_title
;
 Redox-induced switch between luminescence and magnetism in a trinuclear
 cyanide-bridged compound.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9985
_journal_page_last               9988
_journal_paper_doi               10.1039/c8dt01905c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C98 H105 F24 Mn2 N25 O2 P4 Ru'
_chemical_formula_weight         2455.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-31 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                114.126(4)
_cell_angle_beta                 90.781(3)
_cell_angle_gamma                93.483(4)
_cell_formula_units_Z            1
_cell_length_a                   12.2621(8)
_cell_length_b                   15.9092(16)
_cell_length_c                   16.0561(14)
_cell_measurement_reflns_used    8050
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.9719
_cell_volume                     2850.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29112
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.783
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.336
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         12882
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1305P)²+3.0385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7807
_reflns_number_total             12882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01905c2.cif
_cod_data_source_block           1-R
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046867--7046869.cif.
;
_cod_database_code               7046868
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.0000 0.0000 0.0000 0.02217(17) Uani 1 2 d S . P . .
Mn1 Mn -0.01771(6) 0.35995(5) 0.18607(5) 0.0229(2) Uani 1 1 d . . . . .
N1 N -0.0301(3) 0.2125(3) 0.1232(3) 0.0272(9) Uani 1 1 d . . . . .
N2 N 0.0496(3) -0.0182(3) 0.1175(3) 0.0261(9) Uani 1 1 d . . . . .
N3 N 0.1563(5) -0.0577(4) 0.3489(4) 0.0542(15) Uani 1 1 d . . . . .
N4 N -0.1677(3) -0.0317(3) 0.0122(3) 0.0274(9) Uani 1 1 d . . . . .
N5 N -0.5007(4) -0.0999(4) 0.0326(5) 0.0593(16) Uani 1 1 d . . . . .
N6 N -0.0815(4) 0.3806(3) 0.0662(3) 0.0316(10) Uani 1 1 d . . . . .
N7 N -0.1899(3) 0.3872(3) 0.2248(3) 0.0302(10) Uani 1 1 d . . . . .
N8 N 0.0573(4) 0.3781(3) 0.3197(3) 0.0309(10) Uani 1 1 d . . . . .
N9 N 0.1596(3) 0.3739(3) 0.1608(3) 0.0280(9) Uani 1 1 d . . . . .
N10 N 0.0031(3) 0.5169(3) 0.2489(3) 0.0285(9) Uani 1 1 d . . . . .
C1 C -0.0183(4) 0.1352(4) 0.0769(3) 0.0263(10) Uani 1 1 d . . . . .
C2 C 0.0134(5) 0.0298(4) 0.2026(4) 0.0387(13) Uani 1 1 d . . . . .
H2A H -0.0363 0.0738 0.2089 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1619(4) -0.0938(4) 0.1872(4) 0.0317(12) Uani 1 1 d . . . . .
H3A H 0.2139 -0.1364 0.1791 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0437(5) 0.0189(5) 0.2794(4) 0.0459(16) Uani 1 1 d . . . . .
H4A H 0.0133 0.0531 0.3348 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1225(5) -0.0455(4) 0.2740(4) 0.0387(13) Uani 1 1 d . . . . .
C6 C 0.1243(4) -0.0788(3) 0.1136(4) 0.0273(10) Uani 1 1 d . . . . .
H6A H 0.1523 -0.1128 0.0570 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1174(9) -0.0023(8) 0.4389(6) 0.104(4) Uani 1 1 d . . . . .
H7B H 0.1530 -0.0127 0.4872 0.125 Uiso 1 1 d R U . . .
H7A H 0.0398 -0.0169 0.4345 0.125 Uiso 1 1 d R U . . .
H7C H 0.1276 0.0607 0.4464 0.125 Uiso 1 1 d R U . . .
C8 C 0.2422(6) -0.1191(6) 0.3419(5) 0.064(2) Uani 1 1 d . . . . .
H8B H 0.2664 -0.1171 0.3999 0.077 Uiso 1 1 d R U . . .
H8A H 0.2998 -0.1017 0.3110 0.077 Uiso 1 1 d R U . . .
H8C H 0.2131 -0.1796 0.3006 0.077 Uiso 1 1 d R U . . .
C9 C -0.3934(4) -0.0777(4) 0.0255(5) 0.0403(14) Uani 1 1 d . . . . .
C10 C -0.3347(4) -0.1257(4) -0.0510(4) 0.0395(14) Uani 1 1 d . . . . .
H10A H -0.3692 -0.1752 -0.1002 0.047 Uiso 1 1 calc R U . . .
C11 C -0.2255(4) 0.0167(4) 0.0853(4) 0.0357(12) Uani 1 1 d . . . . .
H11A H -0.1895 0.0675 0.1323 0.043 Uiso 1 1 calc R U . . .
C12 C -0.3334(5) -0.0036(4) 0.0951(5) 0.0438(15) Uani 1 1 d . . . . .
H12A H -0.3672 0.0318 0.1484 0.053 Uiso 1 1 calc R U . . .
C13 C -0.2265(4) -0.1009(4) -0.0545(4) 0.0312(11) Uani 1 1 d . . . . .
H13A H -0.1910 -0.1347 -0.1074 0.037 Uiso 1 1 calc R U . . .
C14 C -0.5552(6) -0.0514(6) 0.1171(6) 0.071(2) Uani 1 1 d . . . . .
H14B H -0.6270 -0.0788 0.1176 0.086 Uiso 1 1 d R U . . .
H14A H -0.5560 0.0113 0.1238 0.086 Uiso 1 1 d R U . . .
H14C H -0.5073 -0.0503 0.1654 0.086 Uiso 1 1 d R U . . .
C15 C -0.5578(6) -0.1804(6) -0.0388(7) 0.074(3) Uani 1 1 d . . . . .
H15B H -0.6292 -0.1946 -0.0220 0.089 Uiso 1 1 d R U . . .
H15A H -0.5109 -0.2300 -0.0520 0.089 Uiso 1 1 d R U . . .
H15C H -0.5600 -0.1672 -0.0920 0.089 Uiso 1 1 d R U . . .
C16 C -0.1289(6) 0.4152(5) -0.0846(5) 0.058(2) Uani 1 1 d . . . . .
H16A H -0.1442 0.4280 -0.1349 0.070 Uiso 1 1 calc R U . . .
C17 C -0.0759(6) 0.3394(5) -0.0947(5) 0.0541(18) Uani 1 1 d . . . . .
H17A H -0.0546 0.2988 -0.1517 0.065 Uiso 1 1 calc R U . . .
C18 C -0.0547(5) 0.3250(4) -0.0173(4) 0.0382(13) Uani 1 1 d . . . . .
H18A H -0.0192 0.2727 -0.0239 0.046 Uiso 1 1 calc R U . . .
C19 C -0.1597(6) 0.4724(5) 0.0001(5) 0.0543(19) Uani 1 1 d . . . . .
H19A H -0.1966 0.5240 0.0071 0.065 Uiso 1 1 calc R U . . .
C20 C -0.1369(4) 0.4546(4) 0.0754(4) 0.0327(12) Uani 1 1 d . . . . .
C21 C -0.2429(4) 0.4538(4) 0.2094(4) 0.0326(12) Uani 1 1 d . . . . .
C22 C -0.4092(5) 0.4060(5) 0.2610(5) 0.0547(18) Uani 1 1 d . . . . .
H22A H -0.4825 0.4131 0.2744 0.066 Uiso 1 1 calc R U . . .
C23 C -0.3549(5) 0.3391(5) 0.2744(5) 0.0512(17) Uani 1 1 d . . . . .
H23A H -0.3912 0.2986 0.2949 0.061 Uiso 1 1 calc R U . . .
C24 C -0.3534(5) 0.4617(4) 0.2274(5) 0.0493(17) Uani 1 1 d . . . . .
H24A H -0.3901 0.5059 0.2165 0.059 Uiso 1 1 calc R U . . .
C25 C -0.2463(5) 0.3337(4) 0.2569(4) 0.0362(12) Uani 1 1 d . . . . .
H25A H -0.2094 0.2897 0.2682 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0596(6) 0.3271(6) 0.4410(5) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.0301 0.2885 0.4668 0.070 Uiso 1 1 calc R U . . .
C27 C 0.0198(5) 0.3218(4) 0.3581(4) 0.0414(14) Uani 1 1 d . . . . .
H27A H -0.0359 0.2769 0.3272 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1401(4) 0.4423(4) 0.3616(4) 0.0332(12) Uani 1 1 d . . . . .
C29 C 0.1434(7) 0.3909(6) 0.4833(5) 0.068(2) Uani 1 1 d . . . . .
H29A H 0.1744 0.3942 0.5378 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1846(6) 0.4525(6) 0.4461(5) 0.0593(19) Uani 1 1 d . . . . .
H30A H 0.2396 0.4982 0.4768 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2955(5) 0.3380(4) 0.0474(4) 0.0376(13) Uani 1 1 d . . . . .
H31A H 0.3178 0.3000 -0.0102 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3258(4) 0.4666(4) 0.1894(4) 0.0371(13) Uani 1 1 d . . . . .
H32A H 0.3702 0.5174 0.2283 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1962(5) 0.3207(4) 0.0780(4) 0.0348(12) Uani 1 1 d . . . . .
H33A H 0.1517 0.2697 0.0396 0.042 Uiso 1 1 calc R U . . .
C34 C 0.2255(4) 0.4463(4) 0.2185(4) 0.0300(11) Uani 1 1 d . . . . .
C35 C 0.3608(4) 0.4133(4) 0.1048(4) 0.0377(13) Uani 1 1 d . . . . .
H35A H 0.4281 0.4280 0.0862 0.045 Uiso 1 1 calc R U . . .
C36 C -0.0753(5) 0.6612(4) 0.2894(4) 0.0423(14) Uani 1 1 d . . . . .
H36A H -0.1325 0.6943 0.2832 0.051 Uiso 1 1 calc R U . . .
C37 C -0.0795(4) 0.5662(4) 0.2397(4) 0.0326(12) Uani 1 1 d . . . . .
C38 C 0.0906(4) 0.5619(4) 0.3050(4) 0.0305(11) Uani 1 1 d . . . . .
C39 C 0.0970(5) 0.6569(4) 0.3555(4) 0.0368(13) Uani 1 1 d . . . . .
H39A H 0.1576 0.6863 0.3942 0.044 Uiso 1 1 calc R U . . .
C40 C 0.0129(5) 0.7069(4) 0.3477(4) 0.0444(15) Uani 1 1 d . . . . .
H40A H 0.0155 0.7705 0.3813 0.053 Uiso 1 1 calc R U . . .
C41 C -0.1760(4) 0.5134(4) 0.1705(4) 0.0353(13) Uani 1 1 d . . . . .
C42 C -0.2519(5) 0.5861(4) 0.1639(5) 0.0494(17) Uani 1 1 d . . . . .
H42A H -0.2766 0.6230 0.2235 0.074 Uiso 1 1 calc R U . . .
H42B H -0.2119 0.6251 0.1407 0.074 Uiso 1 1 calc R U . . .
H42C H -0.3138 0.5548 0.1236 0.074 Uiso 1 1 calc R U . . .
C43 C 0.1842(4) 0.5039(4) 0.3136(4) 0.0331(12) Uani 1 1 d . . . . .
C44 C 0.2799(5) 0.5696(5) 0.3728(4) 0.0461(15) Uani 1 1 d . . . . .
H44A H 0.2553 0.6060 0.4325 0.069 Uiso 1 1 calc R U . . .
H44B H 0.3381 0.5340 0.3779 0.069 Uiso 1 1 calc R U . . .
H44C H 0.3059 0.6095 0.3448 0.069 Uiso 1 1 calc R U . . .
P1 P -0.2617(2) 0.16478(13) 0.40146(13) 0.0646(6) Uani 1 1 d . . . . .
P2 P 0.4429(2) -0.30020(17) 0.1665(2) 0.0791(8) Uani 1 1 d . . . . .
F1 F -0.3806(6) 0.1748(5) 0.3617(5) 0.129(3) Uani 1 1 d . . . . .
F2 F -0.2170(6) 0.1261(4) 0.3041(3) 0.110(2) Uani 1 1 d . . . . .
F3 F -0.1537(5) 0.1538(5) 0.4477(4) 0.105(2) Uani 1 1 d . . . . .
F4 F -0.3150(5) 0.2037(3) 0.5022(3) 0.0905(17) Uani 1 1 d . . . . .
F5 F -0.2260(4) 0.2662(3) 0.4189(3) 0.0729(13) Uani 1 1 d . . . . .
F6 F -0.3133(9) 0.0634(4) 0.3927(5) 0.180(4) Uani 1 1 d . . . . .
F7 F 0.3635(5) -0.2561(4) 0.1188(5) 0.113(2) Uani 1 1 d . . . . .
F8 F 0.4160(6) -0.3984(4) 0.0813(5) 0.119(2) Uani 1 1 d . . . . .
F9 F 0.3376(4) -0.3212(3) 0.2160(4) 0.0821(15) Uani 1 1 d . . . . .
F10 F 0.5128(5) -0.3499(6) 0.2133(7) 0.161(4) Uani 1 1 d . . . . .
F11 F 0.5441(6) -0.2815(4) 0.1159(6) 0.146(3) Uani 1 1 d . . . . .
F12 F 0.4638(4) -0.2020(4) 0.2471(5) 0.123(3) Uani 1 1 d . . . . .
C45 C -0.1889(7) -0.1620(5) 0.1936(6) 0.062(2) Uani 1 1 d . . . . .
N11 N -0.1225(8) -0.1979(6) 0.1414(6) 0.095(3) Uani 1 1 d . . . . .
C46 C -0.2697(13) -0.1233(9) 0.2540(10) 0.156(6) Uani 1 1 d . . . . .
H46A H -0.3012 -0.0771 0.2391 0.234 Uiso 1 1 d R U . . .
H46B H -0.2380 -0.0953 0.3150 0.234 Uiso 1 1 d R U . . .
H46C H -0.3257 -0.1699 0.2499 0.234 Uiso 1 1 d R U . . .
C47 C 0.6679(8) 0.7681(6) 0.7005(6) 0.074(3) Uani 1 1 d . . . . .
N12 N 0.6456(7) 0.7056(7) 0.7100(7) 0.107(3) Uani 1 1 d . . . . .
C48 C 0.6860(13) 0.8540(11) 0.6839(9) 0.158(7) Uani 1 1 d . . . . .
H48A H 0.6165 0.8749 0.6755 0.237 Uiso 1 1 d R U . . .
H48B H 0.7274 0.8414 0.6304 0.237 Uiso 1 1 d R U . . .
H48C H 0.7253 0.9011 0.7358 0.237 Uiso 1 1 d R U . . .
O1 O -0.2706(12) 0.7731(13) 0.4341(10) 0.105(6) Uani 0.5 1 d . . P A 1
O2 O -0.3444(15) 0.764(3) 0.4315(12) 0.240(18) Uani 0.5 1 d . . P B 2
C49 C 0.499(4) 0.5059(19) 0.515(2) 0.087(7) Uani 0.5 1 d D U P C -1
C50 C 0.567(3) 0.5980(18) 0.564(2) 0.192(13) Uani 0.5 1 d D U P C -1
H50A H 0.6352 0.5887 0.5874 0.288 Uiso 0.5 1 d R U P C -1
H50B H 0.5272 0.6399 0.6127 0.288 Uiso 0.5 1 d R U P C -1
H50C H 0.5807 0.6236 0.5197 0.288 Uiso 0.5 1 d R U P C -1
N13 N 0.4738(13) 0.4306(15) 0.5055(12) 0.121(7) Uani 0.5 1 d D U P C -1
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
C1 Ru1 C1 180.0 . 2
C1 Ru1 N2 90.40(18) . .
C1 Ru1 N2 89.60(18) 2 .
C1 Ru1 N2 89.60(18) . 2
C1 Ru1 N2 90.40(18) 2 2
N2 Ru1 N2 180.0 . 2
C1 Ru1 N4 90.04(17) . .
C1 Ru1 N4 89.96(17) 2 .
N2 Ru1 N4 93.70(16) . .
N2 Ru1 N4 86.30(16) 2 .
C1 Ru1 N4 89.96(17) . 2
C1 Ru1 N4 90.04(17) 2 2
N2 Ru1 N4 86.30(16) . 2
N2 Ru1 N4 93.70(16) 2 2
N4 Ru1 N4 180.0 . 2
N1 Mn1 N6 96.57(17) . .
N1 Mn1 N8 97.95(17) . .
N6 Mn1 N8 165.21(16) . .
N1 Mn1 N7 100.61(16) . .
N6 Mn1 N7 79.86(17) . .
N8 Mn1 N7 100.15(17) . .
N1 Mn1 N9 94.77(16) . .
N6 Mn1 N9 96.91(16) . .
N8 Mn1 N9 79.10(16) . .
N7 Mn1 N9 164.53(16) . .
N1 Mn1 N10 177.09(16) . .
N6 Mn1 N10 82.71(16) . .
N8 Mn1 N10 82.64(16) . .
N7 Mn1 N10 82.05(15) . .
N9 Mn1 N10 82.53(15) . .
C1 N1 Mn1 164.5(4) . .
C6 N2 C2 114.3(5) . .
C6 N2 Ru1 121.3(3) . .
C2 N2 Ru1 124.4(3) . .
C5 N3 C8 119.9(5) . .
C5 N3 C7 121.1(6) . .
C8 N3 C7 118.6(6) . .
C13 N4 C11 114.2(4) . .
C13 N4 Ru1 122.0(4) . .
C11 N4 Ru1 123.7(3) . .
C9 N5 C15 120.4(6) . .
C9 N5 C14 120.2(6) . .
C15 N5 C14 118.8(6) . .
C18 N6 C20 117.8(5) . .
C18 N6 Mn1 119.7(4) . .
C20 N6 Mn1 122.1(4) . .
C25 N7 C21 118.6(5) . .
C25 N7 Mn1 119.6(3) . .
C21 N7 Mn1 121.6(3) . .
C27 N8 C28 119.6(5) . .
C27 N8 Mn1 118.4(4) . .
C28 N8 Mn1 122.0(4) . .
C33 N9 C34 118.6(5) . .
C33 N9 Mn1 118.9(3) . .
C34 N9 Mn1 121.0(3) . .
C38 N10 C37 119.2(4) . .
C38 N10 Mn1 120.5(3) . .
C37 N10 Mn1 119.7(3) . .
N1 C1 Ru1 178.1(5) . .
N2 C2 C4 125.5(5) . .
N2 C2 H2A 117.3 . .
C4 C2 H2A 117.3 . .
C6 C3 C5 120.5(5) . .
C6 C3 H3A 119.8 . .
C5 C3 H3A 119.8 . .
C2 C4 C5 119.5(5) . .
C2 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
N3 C5 C3 123.0(5) . .
N3 C5 C4 121.5(6) . .
C3 C5 C4 115.5(5) . .
N2 C6 C3 124.8(5) . .
N2 C6 H6A 117.6 . .
C3 C6 H6A 117.6 . .
N3 C7 H7B 113.3 . .
N3 C7 H7A 105.5 . .
H7B C7 H7A 112.7 . .
N3 C7 H7C 105.9 . .
H7B C7 H7C 112.7 . .
H7A C7 H7C 106.3 . .
N3 C8 H8B 113.3 . .
N3 C8 H8A 105.6 . .
H8B C8 H8A 112.7 . .
N3 C8 H8C 105.7 . .
H8B C8 H8C 112.7 . .
H8A C8 H8C 106.3 . .
N5 C9 C10 122.9(6) . .
N5 C9 C12 122.3(6) . .
C10 C9 C12 114.7(5) . .
C13 C10 C9 120.7(5) . .
C13 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
N4 C11 C12 124.6(5) . .
N4 C11 H11A 117.7 . .
C12 C11 H11A 117.7 . .
C11 C12 C9 120.6(6) . .
C11 C12 H12A 119.7 . .
C9 C12 H12A 119.7 . .
N4 C13 C10 125.2(5) . .
N4 C13 H13A 117.4 . .
C10 C13 H13A 117.4 . .
N5 C14 H14B 112.8 . .
N5 C14 H14A 105.7 . .
H14B C14 H14A 112.7 . .
N5 C14 H14C 106.2 . .
H14B C14 H14C 112.7 . .
H14A C14 H14C 106.3 . .
N5 C15 H15B 112.8 . .
N5 C15 H15A 106.2 . .
H15B C15 H15A 112.7 . .
N5 C15 H15C 105.7 . .
H15B C15 H15C 112.7 . .
H15A C15 H15C 106.3 . .
C17 C16 C19 119.4(6) . .
C17 C16 H16A 120.3 . .
C19 C16 H16A 120.3 . .
C16 C17 C18 117.4(7) . .
C16 C17 H17A 121.3 . .
C18 C17 H17A 121.3 . .
N6 C18 C17 124.5(6) . .
N6 C18 H18A 117.7 . .
C17 C18 H18A 117.7 . .
C16 C19 C20 121.0(6) . .
C16 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
N6 C20 C19 119.9(6) . .
N6 C20 C41 117.3(5) . .
C19 C20 C41 122.7(5) . .
N7 C21 C24 118.7(5) . .
N7 C21 C41 117.3(4) . .
C24 C21 C41 124.0(5) . .
C24 C22 C23 118.7(6) . .
C24 C22 H22A 120.6 . .
C23 C22 H22A 120.6 . .
C25 C23 C22 118.4(6) . .
C25 C23 H23A 120.8 . .
C22 C23 H23A 120.8 . .
C22 C24 C21 121.4(5) . .
C22 C24 H24A 119.3 . .
C21 C24 H24A 119.3 . .
N7 C25 C23 124.1(5) . .
N7 C25 H25A 118.0 . .
C23 C25 H25A 118.0 . .
C29 C26 C27 117.3(7) . .
C29 C26 H26A 121.4 . .
C27 C26 H26A 121.4 . .
N8 C27 C26 123.4(6) . .
N8 C27 H27A 118.3 . .
C26 C27 H27A 118.3 . .
N8 C28 C30 120.4(6) . .
N8 C28 C43 118.3(4) . .
C30 C28 C43 121.3(5) . .
C26 C29 C30 121.3(6) . .
C26 C29 H29A 119.3 . .
C30 C29 H29A 119.3 . .
C28 C30 C29 117.8(6) . .
C28 C30 H30A 121.1 . .
C29 C30 H30A 121.1 . .
C33 C31 C35 117.7(5) . .
C33 C31 H31A 121.1 . .
C35 C31 H31A 121.1 . .
C35 C32 C34 121.4(5) . .
C35 C32 H32A 119.3 . .
C34 C32 H32A 119.3 . .
N9 C33 C31 123.6(5) . .
N9 C33 H33A 118.2 . .
C31 C33 H33A 118.2 . .
N9 C34 C32 119.3(5) . .
N9 C34 C43 117.9(5) . .
C32 C34 C43 122.8(5) . .
C32 C35 C31 119.4(5) . .
C32 C35 H35A 120.3 . .
C31 C35 H35A 120.3 . .
C40 C36 C37 120.6(5) . .
C40 C36 H36A 119.7 . .
C37 C36 H36A 119.7 . .
N10 C37 C36 120.3(5) . .
N10 C37 C41 118.1(4) . .
C36 C37 C41 121.6(5) . .
N10 C38 C39 121.7(5) . .
N10 C38 C43 118.0(4) . .
C39 C38 C43 120.2(5) . .
C40 C39 C38 119.4(5) . .
C40 C39 H39A 120.3 . .
C38 C39 H39A 120.3 . .
C39 C40 C36 118.9(5) . .
C39 C40 H40A 120.6 . .
C36 C40 H40A 120.6 . .
C20 C41 C21 111.3(4) . .
C20 C41 C37 112.3(4) . .
C21 C41 C37 108.1(5) . .
C20 C41 C42 109.3(5) . .
C21 C41 C42 107.5(5) . .
C37 C41 C42 108.1(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C34 C43 C44 108.6(5) . .
C34 C43 C28 112.0(4) . .
C44 C43 C28 108.9(5) . .
C34 C43 C38 109.7(4) . .
C44 C43 C38 109.2(5) . .
C28 C43 C38 108.5(4) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
F2 P1 F5 92.9(3) . .
F2 P1 F3 94.2(4) . .
F5 P1 F3 92.3(4) . .
F2 P1 F1 91.0(4) . .
F5 P1 F1 90.2(3) . .
F3 P1 F1 174.1(4) . .
F2 P1 F4 177.1(4) . .
F5 P1 F4 88.4(3) . .
F3 P1 F4 88.3(3) . .
F1 P1 F4 86.5(4) . .
F2 P1 F6 94.1(4) . .
F5 P1 F6 172.0(4) . .
F3 P1 F6 91.1(5) . .
F1 P1 F6 85.7(5) . .
F4 P1 F6 84.4(3) . .
F11 P2 F12 91.1(4) . .
F11 P2 F10 92.2(4) . .
F12 P2 F10 94.5(5) . .
F11 P2 F7 91.9(4) . .
F12 P2 F7 88.3(4) . .
F10 P2 F7 175.0(4) . .
F11 P2 F8 89.4(4) . .
F12 P2 F8 176.6(5) . .
F10 P2 F8 88.9(5) . .
F7 P2 F8 88.3(4) . .
F11 P2 F9 178.5(5) . .
F12 P2 F9 90.2(3) . .
F10 P2 F9 88.4(3) . .
F7 P2 F9 87.5(3) . .
F8 P2 F9 89.3(3) . .
N11 C45 C46 177.6(10) . .
C45 C46 H46A 109.1 . .
C45 C46 H46B 109.1 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 110.2 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N12 C47 C48 173.7(13) . .
C47 C48 H48A 109.3 . .
C47 C48 H48B 109.9 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.2 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N13 C49 C50 152(3) . .
C49 C50 H50A 110.3 . .
C49 C50 H50B 110.2 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 107.9 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 2.024(5) .
Ru1 C1 2.024(5) 2
Ru1 N2 2.110(4) .
Ru1 N2 2.110(4) 2
Ru1 N4 2.119(4) .
Ru1 N4 2.119(4) 2
Mn1 N1 2.136(4) .
Mn1 N6 2.220(4) .
Mn1 N8 2.222(4) .
Mn1 N7 2.227(4) .
Mn1 N9 2.231(4) .
Mn1 N10 2.275(4) .
N1 C1 1.167(7) .
N2 C6 1.353(6) .
N2 C2 1.361(7) .
N3 C5 1.358(8) .
N3 C8 1.454(8) .
N3 C7 1.456(9) .
N4 C13 1.340(6) .
N4 C11 1.351(7) .
N5 C9 1.359(7) .
N5 C15 1.454(10) .
N5 C14 1.454(10) .
N6 C18 1.329(7) .
N6 C20 1.352(7) .
N7 C25 1.330(7) .
N7 C21 1.378(6) .
N8 C27 1.345(7) .
N8 C28 1.349(7) .
N9 C33 1.352(7) .
N9 C34 1.354(7) .
N10 C38 1.353(6) .
N10 C37 1.359(6) .
C2 C4 1.363(8) .
C2 H2A 0.9300 .
C3 C6 1.378(7) .
C3 C5 1.398(8) .
C3 H3A 0.9300 .
C4 C5 1.429(8) .
C4 H4A 0.9300 .
C6 H6A 0.9300 .
C7 H7B 0.9600 .
C7 H7A 0.9600 .
C7 H7C 0.9600 .
C8 H8B 0.9601 .
C8 H8A 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.391(9) .
C9 C12 1.406(9) .
C10 C13 1.370(7) .
C10 H10A 0.9300 .
C11 C12 1.369(7) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 H14B 0.9599 .
C14 H14A 0.9600 .
C14 H14C 0.9600 .
C15 H15B 0.9598 .
C15 H15A 0.9600 .
C15 H15C 0.9601 .
C16 C17 1.357(10) .
C16 C19 1.365(11) .
C16 H16A 0.9300 .
C17 C18 1.378(8) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.378(8) .
C19 H19A 0.9300 .
C20 C41 1.531(9) .
C21 C24 1.391(8) .
C21 C41 1.538(8) .
C22 C24 1.368(9) .
C22 C23 1.375(9) .
C22 H22A 0.9300 .
C23 C25 1.365(8) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C29 1.356(11) .
C26 C27 1.378(9) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C30 1.398(8) .
C28 C43 1.552(8) .
C29 C30 1.413(11) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C33 1.372(8) .
C31 C35 1.374(8) .
C31 H31A 0.9300 .
C32 C35 1.366(8) .
C32 C34 1.388(7) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 C43 1.538(8) .
C35 H35A 0.9300 .
C36 C40 1.376(9) .
C36 C37 1.389(8) .
C36 H36A 0.9300 .
C37 C41 1.556(7) .
C38 C39 1.388(7) .
C38 C43 1.554(7) .
C39 C40 1.375(8) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C41 C42 1.562(7) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.543(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
P1 F2 1.548(5) .
P1 F5 1.554(5) .
P1 F3 1.563(6) .
P1 F1 1.627(7) .
P1 F4 1.640(5) .
P1 F6 1.646(7) .
P2 F11 1.571(6) .
P2 F12 1.572(6) .
P2 F10 1.573(7) .
P2 F7 1.590(7) .
P2 F8 1.612(7) .
P2 F9 1.614(5) .
C45 N11 1.172(11) .
C45 C46 1.384(14) .
C46 H46A 0.9599 .
C46 H46B 0.9599 .
C46 H46C 0.9602 .
C47 N12 1.087(12) .
C47 C48 1.499(16) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9603 .
C49 N13 1.165(10) .
C49 C50 1.531(10) .
C50 H50A 0.9601 .
C50 H50B 0.9600 .
C50 H50C 0.9599 .
