#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179156 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311766.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_4311766
loop_
_publ_author_name
'Pablo Alborés'
'Leonardo D. Slep'
'Thomas Weyhermüller'
'Luis M. Baraldo'
_publ_section_title
;
 Fine Tuning of the Electronic Coupling between Metal Centers in
 Cyano-Bridged Mixed-Valent Trinuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6762
_journal_page_last               6773
_journal_paper_doi               10.1021/ic0493649
_journal_volume                  43
_journal_year                    2004
_chemical_formula_structural
'4 [C24 H20 P]+, [C32 H20 Fe2 N16 Ru]4-, 16 MeOH, 2 H2O'
_chemical_formula_sum            'C144 H168 Fe2 N16 O18 P4 Ru'
_chemical_formula_weight         2747.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.275(2)
_cell_length_b                   23.162(2)
_cell_length_c                   14.6189(9)
_cell_measurement_temperature    100(2)
_cell_volume                     8010.2(13)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '382 images at 1.0 deg. in ω and 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31087
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.9434
_exptl_absorpt_correction_type   'Gaussian. face-indexed'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13885
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_obs          0.0833
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1379P)²+15.6870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2472
_refine_ls_wR_factor_obs         0.2123
_reflns_number_observed          10555
_reflns_number_total             13974
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0493649si20040516_025652_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1379P)^2^+15.6870P] 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^)+(0.1379P)^2^+15.6870P] 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        8010.2(11)
_cod_database_code               4311766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Ru1 Ru 0.0000 0.59907(3) 0.0000 0.0402(2) Uani 1 d S .
Fe1 Fe -0.17929(3) 0.60288(4) -0.25730(5) 0.0378(2) Uani 1 d . .
N10 N -0.0715(2) 0.6007(3) -0.1017(3) 0.0460(11) Uani 1 d . .
C10 C -0.1119(2) 0.6034(3) -0.1586(4) 0.0427(13) Uani 1 d . .
C11 C -0.2454(2) 0.6003(3) -0.3606(3) 0.0333(10) Uani 1 d . .
N11 N -0.2841(2) 0.5996(3) -0.4231(3) 0.0409(10) Uani 1 d . .
C12 C -0.1716(3) 0.5187(3) -0.2567(4) 0.039(2) Uani 1 d . .
N12 N -0.1654(3) 0.4707(3) -0.2538(4) 0.059(2) Uani 1 d . .
C13 C -0.1834(3) 0.6880(3) -0.2538(4) 0.038(2) Uani 1 d . .
N13 N -0.1809(2) 0.7363(2) -0.2492(4) 0.0469(14) Uani 1 d . .
C14 C -0.2269(2) 0.5981(3) -0.1656(4) 0.0386(12) Uani 1 d . .
N14 N -0.2540(2) 0.5971(3) -0.1123(3) 0.0501(12) Uani 1 d . .
C15 C -0.1307(2) 0.6079(3) -0.3462(4) 0.046(2) Uani 1 d . .
N15 N -0.1012(2) 0.6114(2) -0.3943(5) 0.063(2) Uani 1 d . .
N20 N 0.0000 0.5074(3) 0.0000 0.043(2) Uani 1 d S .
C21 C -0.0256(3) 0.4779(3) -0.0752(5) 0.052(2) Uani 1 d . .
H21 H -0.0448(3) 0.4986(3) -0.1291(5) 0.062 Uiso 1 calc R .
C22 C -0.0257(3) 0.4184(3) -0.0789(6) 0.069(2) Uani 1 d . .
H22 H -0.0431(3) 0.3986(3) -0.1348(6) 0.083 Uiso 1 calc R .
C23 C 0.0000 0.3885(4) 0.0000 0.058(3) Uani 1 d S .
H23 H 0.0000 0.3474(4) 0.0000 0.070 Uiso 1 calc SR .
N30 N 0.0000 0.6880(3) 0.0000 0.035(2) Uani 1 d S .
C31 C -0.0477(3) 0.7185(3) -0.0094(4) 0.045(2) Uani 1 d . .
H31 H -0.0821(3) 0.6977(3) -0.0163(4) 0.054 Uiso 1 calc R .
C32 C -0.0507(3) 0.7784(3) -0.0100(5) 0.055(2) Uani 1 d . .
H32 H -0.0860(3) 0.7976(3) -0.0169(5) 0.066 Uiso 1 calc R .
C33 C 0.0000 0.8102(4) 0.0000 0.061(3) Uani 1 d S .
H33 H 0.0000 0.8512(4) 0.0000 0.073 Uiso 1 calc SR .
N40 N -0.0490(2) 0.5984(3) 0.1020(3) 0.0436(11) Uani 1 d . .
C41 C -0.0279(3) 0.6159(2) 0.1902(5) 0.053(2) Uani 1 d . .
H41 H 0.0099(3) 0.6297(2) 0.2058(5) 0.063 Uiso 1 calc R .
C42 C -0.0579(3) 0.6150(3) 0.2587(5) 0.059(2) Uani 1 d . .
H42 H -0.0408(3) 0.6274(3) 0.3204(5) 0.071 Uiso 1 calc R .
C43 C -0.1134(3) 0.5959(3) 0.2384(5) 0.061(2) Uani 1 d . .
H43 H -0.1349(3) 0.5952(3) 0.2852(5) 0.073 Uiso 1 calc R .
C44 C -0.1357(3) 0.5783(3) 0.1504(6) 0.060(2) Uani 1 d . .
H44 H -0.1737(3) 0.5653(3) 0.1338(6) 0.072 Uiso 1 calc R .
C45 C -0.1026(3) 0.5792(3) 0.0826(6) 0.053(2) Uani 1 d . .
H45 H -0.1187(3) 0.5657(3) 0.0211(6) 0.064 Uiso 1 calc R .
P1 P 0.13277(7) 0.38946(6) -0.27334(12) 0.0393(4) Uani 1 d . .
C101 C 0.1660(3) 0.4236(3) -0.3551(5) 0.048(2) Uani 1 d . .
C102 C 0.2181(4) 0.4047(3) -0.3657(6) 0.071(2) Uani 1 d . .
H102 H 0.2346(4) 0.3714(3) -0.3324(6) 0.085 Uiso 1 calc R .
C103 C 0.2473(4) 0.4336(4) -0.4245(7) 0.083(3) Uani 1 d . .
H103 H 0.2840(4) 0.4215(4) -0.4292(7) 0.100 Uiso 1 calc R .
C104 C 0.2212(4) 0.4808(4) -0.4758(6) 0.071(2) Uani 1 d . .
H104 H 0.2388(4) 0.4986(4) -0.5205(6) 0.086 Uiso 1 calc R .
C105 C 0.1718(4) 0.5013(3) -0.4632(5) 0.067(2) Uani 1 d . .
H105 H 0.1562(4) 0.5351(3) -0.4960(5) 0.081 Uiso 1 calc R .
C106 C 0.1422(3) 0.4736(3) -0.4018(5) 0.055(2) Uani 1 d . .
H106 H 0.1074(3) 0.4886(3) -0.3927(5) 0.066 Uiso 1 calc R .
C111 C 0.1452(3) 0.3144(3) -0.2747(5) 0.044(2) Uani 1 d . .
C112 C 0.1518(3) 0.2806(3) -0.1934(5) 0.048(2) Uani 1 d . .
H112 H 0.1506(3) 0.2982(3) -0.1353(5) 0.058 Uiso 1 calc R .
C113 C 0.1603(3) 0.2213(3) -0.1974(6) 0.059(2) Uani 1 d . .
H113 H 0.1654(3) 0.1987(3) -0.1420(6) 0.071 Uiso 1 calc R .
C114 C 0.1611(3) 0.1958(3) -0.2810(5) 0.050(2) Uani 1 d . .
H114 H 0.1670(3) 0.1553(3) -0.2831(5) 0.060 Uiso 1 calc R .
C115 C 0.1539(3) 0.2266(3) -0.3606(6) 0.064(2) Uani 1 d . .
H115 H 0.1539(3) 0.2075(3) -0.4180(6) 0.077 Uiso 1 calc R .
C116 C 0.1462(3) 0.2871(3) -0.3605(5) 0.060(2) Uani 1 d . .
H116 H 0.1418(3) 0.3087(3) -0.4168(5) 0.072 Uiso 1 calc R .
C121 C 0.1620(3) 0.4177(3) -0.1556(5) 0.048(2) Uani 1 d . .
C122 C 0.2130(3) 0.4475(3) -0.1403(5) 0.051(2) Uani 1 d . .
H122 H 0.2318(3) 0.4538(3) -0.1899(5) 0.061 Uiso 1 calc R .
C123 C 0.2359(3) 0.4682(3) -0.0496(6) 0.065(2) Uani 1 d . .
H123 H 0.2708(3) 0.4884(3) -0.0367(6) 0.078 Uiso 1 calc R .
C124 C 0.2078(4) 0.4591(3) 0.0200(5) 0.059(2) Uani 1 d . .
H124 H 0.2234(4) 0.4734(3) 0.0812(5) 0.071 Uiso 1 calc R .
C125 C 0.1572(4) 0.4295(3) 0.0040(5) 0.059(2) Uani 1 d . .
H125 H 0.1385(4) 0.4232(3) 0.0537(5) 0.071 Uiso 1 calc R .
C126 C 0.1341(3) 0.4094(3) -0.0845(5) 0.048(2) Uani 1 d . .
H126 H 0.0989(3) 0.3898(3) -0.0968(5) 0.057 Uiso 1 calc R .
C131 C 0.0583(3) 0.4041(3) -0.3029(5) 0.043(2) Uani 1 d . .
C132 C 0.0218(3) 0.3643(3) -0.3592(5) 0.056(2) Uani 1 d . .
H132 H 0.0365(3) 0.3294(3) -0.3781(5) 0.068 Uiso 1 calc R .
C133 C -0.0343(3) 0.3758(4) -0.3865(6) 0.067(2) Uani 1 d . .
H133 H -0.0591(3) 0.3480(4) -0.4217(6) 0.081 Uiso 1 calc R .
C134 C -0.0561(3) 0.4294(4) -0.3627(5) 0.059(2) Uani 1 d . .
H134 H -0.0949(3) 0.4387(4) -0.3846(5) 0.070 Uiso 1 calc R .
C135 C -0.0199(3) 0.4675(3) -0.3076(6) 0.061(2) Uani 1 d . .
H135 H -0.0342(3) 0.5028(3) -0.2892(6) 0.073 Uiso 1 calc R .
C136 C 0.0367(3) 0.4553(3) -0.2784(5) 0.050(2) Uani 1 d . .
H136 H 0.0611(3) 0.4825(3) -0.2409(5) 0.060 Uiso 1 calc R .
P2 P 0.13499(7) 0.80725(7) -0.27260(11) 0.0359(4) Uani 1 d . .
C201 C 0.1708(3) 0.7729(3) -0.3547(4) 0.039(2) Uani 1 d . .
C202 C 0.1640(3) 0.7995(4) -0.4454(5) 0.062(2) Uani 1 d . .
H202 H 0.1445(3) 0.8351(4) -0.4594(5) 0.075 Uiso 1 calc R .
C203 C 0.1867(3) 0.7719(4) -0.5099(5) 0.064(2) Uani 1 d . .
H203 H 0.1829(3) 0.7888(4) -0.5703(5) 0.077 Uiso 1 calc R .
C204 C 0.2155(4) 0.7191(4) -0.4908(7) 0.080(3) Uani 1 d . .
H204 H 0.2311(4) 0.7006(4) -0.5372(7) 0.096 Uiso 1 calc R .
C205 C 0.2205(4) 0.6953(4) -0.4053(7) 0.079(3) Uani 1 d . .
H205 H 0.2398(4) 0.6596(4) -0.3916(7) 0.095 Uiso 1 calc R .
C206 C 0.1976(3) 0.7222(3) -0.3357(6) 0.061(2) Uani 1 d . .
H206 H 0.2011(3) 0.7046(3) -0.2760(6) 0.073 Uiso 1 calc R .
C211 C 0.1354(3) 0.8842(3) -0.2909(5) 0.039(2) Uani 1 d . .
C212 C 0.0858(3) 0.9151(3) -0.3054(5) 0.051(2) Uani 1 d . .
H212 H 0.0516(3) 0.8954(3) -0.3044(5) 0.061 Uiso 1 calc R .
C213 C 0.0841(3) 0.9758(3) -0.3218(6) 0.065(2) Uani 1 d . .
H213 H 0.0497(3) 0.9969(3) -0.3332(6) 0.078 Uiso 1 calc R .
C214 C 0.1352(4) 1.0023(3) -0.3201(7) 0.075(3) Uani 1 d . .
H214 H 0.1360(4) 1.0430(3) -0.3281(7) 0.090 Uiso 1 calc R .
C215 C 0.1856(3) 0.9719(3) -0.3071(6) 0.058(2) Uani 1 d . .
H215 H 0.2199(3) 0.9912(3) -0.3092(6) 0.070 Uiso 1 calc R .
C216 C 0.1853(3) 0.9121(3) -0.2908(5) 0.052(2) Uani 1 d . .
H216 H 0.2197(3) 0.8909(3) -0.2797(5) 0.062 Uiso 1 calc R .
C221 C 0.1680(3) 0.7887(2) -0.1569(5) 0.038(2) Uani 1 d . .
C222 C 0.2007(3) 0.8282(3) -0.0944(5) 0.061(2) Uani 1 d . .
H222 H 0.2063(3) 0.8661(3) -0.1152(5) 0.073 Uiso 1 calc R .
C223 C 0.2247(4) 0.8124(3) -0.0032(6) 0.074(3) Uani 1 d . .
H223 H 0.2464(4) 0.8396(3) 0.0386(6) 0.089 Uiso 1 calc R .
C224 C 0.2174(3) 0.7577(3) 0.0273(5) 0.055(2) Uani 1 d . .
H224 H 0.2337(3) 0.7475(3) 0.0905(5) 0.067 Uiso 1 calc R .
C225 C 0.1872(3) 0.7177(3) -0.0311(5) 0.055(2) Uani 1 d . .
H225 H 0.1839(3) 0.6793(3) -0.0101(5) 0.066 Uiso 1 calc R .
C226 C 0.1613(3) 0.7338(3) -0.1219(5) 0.053(2) Uani 1 d . .
H226 H 0.1383(3) 0.7065(3) -0.1616(5) 0.064 Uiso 1 calc R .
C231 C 0.0634(3) 0.7818(3) -0.2946(5) 0.040(2) Uani 1 d . .
C232 C 0.0310(3) 0.7959(3) -0.2294(4) 0.047(2) Uani 1 d . .
H232 H 0.0469(3) 0.8182(3) -0.1754(4) 0.056 Uiso 1 calc R .
C233 C -0.0241(3) 0.7769(3) -0.2446(5) 0.056(2) Uani 1 d . .
H233 H -0.0466(3) 0.7876(3) -0.2018(5) 0.068 Uiso 1 calc R .
C234 C -0.0466(3) 0.7436(3) -0.3191(4) 0.045(2) Uani 1 d . .
H234 H -0.0845(3) 0.7307(3) -0.3280(4) 0.054 Uiso 1 calc R .
C235 C -0.0149(3) 0.7279(3) -0.3826(5) 0.060(2) Uani 1 d . .
H235 H -0.0305(3) 0.7038(3) -0.4344(5) 0.072 Uiso 1 calc R .
C236 C 0.0401(3) 0.7481(3) -0.3694(5) 0.056(2) Uani 1 d . .
H236 H 0.0620(3) 0.7382(3) -0.4135(5) 0.067 Uiso 1 calc R .
O51 O -0.3783(5) 0.6080(4) -0.5620(8) 0.083(3) Uiso 0.50 d PD .
H51 H -0.3647(83) 0.6212(11) -0.6057(85) 0.124 Uiso 0.50 calc PR .
C51 C -0.3835(9) 0.5483(4) -0.5709(15) 0.092(6) Uiso 0.50 d PD .
H51A H -0.3757(63) 0.5363(8) -0.6311(49) 0.138 Uiso 0.50 calc PR .
H51B H -0.4220(20) 0.5368(8) -0.5684(105) 0.138 Uiso 0.50 calc PR .
H51C H -0.3564(44) 0.5298(4) -0.5195(62) 0.138 Uiso 0.50 calc PR .
O52 O -0.1189(4) 0.2915(4) -0.1006(8) 0.165(4) Uiso 1 d D .
H52 H -0.1118(79) 0.2893(46) -0.1541(61) 0.247 Uiso 1 calc R .
C52 C -0.1500(6) 0.2432(6) -0.0854(12) 0.153(5) Uiso 1 d D .
H52A H -0.1247(11) 0.2099(14) -0.0703(89) 0.230 Uiso 1 calc R .
H52B H -0.1790(36) 0.2350(34) -0.1422(33) 0.230 Uiso 1 calc R .
H52C H -0.1681(45) 0.2509(21) -0.0331(60) 0.230 Uiso 1 calc R .
O53 O -0.1524(3) 0.8509(3) -0.2716(4) 0.098(2) Uiso 1 d D .
H53 H -0.1216(20) 0.8339(47) -0.2692(30) 0.147 Uiso 1 calc R .
C53 C -0.1511(5) 0.8775(5) -0.1868(6) 0.103(3) Uiso 1 d D .
H53A H -0.1853(17) 0.8674(29) -0.1651(29) 0.154 Uiso 1 calc R .
H53B H -0.1495(36) 0.9195(5) -0.1945(14) 0.154 Uiso 1 calc R .
H53C H -0.1177(20) 0.8646(28) -0.1404(17) 0.154 Uiso 1 calc R .
O54 O -0.3179(3) 0.5988(5) 0.0202(6) 0.126(2) Uiso 1 d D .
H54 H -0.3057(22) 0.6324(19) 0.0159(93) 0.190 Uiso 1 calc R .
C54 C -0.3734(4) 0.5950(9) -0.0304(10) 0.161(5) Uiso 1 d D .
H54A H -0.3944(14) 0.5684(44) 0.0013(50) 0.242 Uiso 1 calc R .
H54B H -0.3741(5) 0.5806(54) -0.0937(31) 0.242 Uiso 1 calc R .
H54C H -0.3910(17) 0.6333(13) -0.0346(79) 0.242 Uiso 1 calc R .
O55 O -0.2603(4) 0.6034(5) 0.2067(6) 0.145(3) Uiso 1 d D .
H55 H -0.2621(62) 0.6371(15) 0.2270(95) 0.217 Uiso 1 calc R .
C55 C -0.2923(5) 0.5668(5) 0.2488(8) 0.111(4) Uiso 1 d D .
H55A H -0.2707(15) 0.5562(30) 0.3115(26) 0.167 Uiso 1 calc R .
H55B H -0.3016(32) 0.5319(17) 0.2105(33) 0.167 Uiso 1 calc R .
H55C H -0.3272(18) 0.5864(14) 0.2540(56) 0.167 Uiso 1 calc R .
O56 O -0.0378(5) 0.6062(5) -0.5227(10) 0.115(4) Uiso 0.50 d PD .
C56 C 0.0000 0.5601(4) -0.5000 0.058(3) Uiso 1 d SD .
O57 O -0.1746(4) 0.3533(4) -0.2468(5) 0.122(3) Uiso 1 d D .
H57 H -0.2060(19) 0.3490(64) -0.2328(40) 0.183 Uiso 1 calc R .
C57 C -0.1779(6) 0.3339(6) -0.3376(6) 0.120(4) Uiso 1 d D .
H57A H -0.2034(31) 0.3590(24) -0.3819(8) 0.179 Uiso 1 calc R .
H57B H -0.1925(37) 0.2943(15) -0.3438(19) 0.179 Uiso 1 calc R .
H57C H -0.1402(8) 0.3347(38) -0.3513(23) 0.179 Uiso 1 calc R .
O58 O -0.0695(3) 0.9136(4) 0.0780(6) 0.119(3) Uiso 1 d D .
H58 H -0.0416(7) 0.9360(5) 0.0904(105) 0.179 Uiso 1 calc R .
C58 C -0.1191(4) 0.9457(6) 0.0495(10) 0.129(4) Uiso 1 d D .
H58A H -0.1497(11) 0.9203(10) 0.0176(63) 0.194 Uiso 1 calc R .
H58B H -0.1130(14) 0.9762(28) 0.0063(57) 0.194 Uiso 1 calc R .
H58C H -0.1293(24) 0.9631(36) 0.1045(12) 0.194 Uiso 1 calc R .
O59 O -0.1195(4) 0.9064(8) -0.4203(13) 0.131(6) Uiso 0.50 d PD .
C59 C -0.0624(4) 0.9062(6) -0.4178(9) 0.049(3) Uiso 0.50 d PD .
O60 O 0.0107(6) 0.9803(6) 0.1826(11) 0.109(4) Uiso 0.50 d PD .
H60 H 0.0194(88) 0.9467(7) 0.1698(173) 0.163 Uiso 0.50 calc PR .
C60 C 0.0422(9) 1.0197(9) 0.1446(16) 0.112(7) Uiso 0.50 d PD .
H60A H 0.0210(33) 1.0558(28) 0.1309(118) 0.168 Uiso 0.50 calc PR .
H60B H 0.0499(65) 1.0040(34) 0.0865(69) 0.168 Uiso 0.50 calc PR .
H60C H 0.0780(34) 1.0271(59) 0.1895(53) 0.168 Uiso 0.50 calc PR .
O61 O 0.0000 0.2527(7) -0.5000 0.146(5) Uiso 1 d S .
O62 O 0.0815(8) 0.2237(9) -0.6146(14) 0.141(6) Uiso 0.50 d P .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
N10 Ru1 N10 177.9(4) 2 . ?
N10 Ru1 N30 88.9(2) 2 . ?
N10 Ru1 N30 88.9(2) . . ?
N10 Ru1 N40 89.6(2) 2 2 ?
N10 Ru1 N40 90.4(2) . 2 ?
N30 Ru1 N40 90.4(2) . 2 ?
N10 Ru1 N40 90.4(2) 2 . ?
N10 Ru1 N40 89.6(2) . . ?
N30 Ru1 N40 90.4(2) . . ?
N40 Ru1 N40 179.1(3) 2 . ?
N10 Ru1 N20 91.1(2) 2 . ?
N10 Ru1 N20 91.1(2) . . ?
N30 Ru1 N20 180.000(1) . . ?
N40 Ru1 N20 89.6(2) 2 . ?
N40 Ru1 N20 89.6(2) . . ?
C10 Fe1 C11 177.3(2) . . ?
C10 Fe1 C15 87.7(2) . . ?
C11 Fe1 C15 90.1(2) . . ?
C10 Fe1 C12 86.4(3) . . ?
C11 Fe1 C12 92.0(3) . . ?
C15 Fe1 C12 89.4(3) . . ?
C10 Fe1 C14 91.2(2) . . ?
C11 Fe1 C14 91.1(2) . . ?
C15 Fe1 C14 178.8(2) . . ?
C12 Fe1 C14 90.6(3) . . ?
C10 Fe1 C13 90.8(3) . . ?
C11 Fe1 C13 90.8(3) . . ?
C15 Fe1 C13 89.9(3) . . ?
C12 Fe1 C13 177.2(2) . . ?
C14 Fe1 C13 89.9(3) . . ?
C10 N10 Ru1 177.9(5) . . ?
N10 C10 Fe1 176.3(6) . . ?
N11 C11 Fe1 178.5(5) . . ?
N12 C12 Fe1 177.4(5) . . ?
N13 C13 Fe1 174.2(6) . . ?
N14 C14 Fe1 177.8(7) . . ?
N15 C15 Fe1 177.4(5) . . ?
C21 N20 C21 117.8(8) . 2 ?
C21 N20 Ru1 121.1(4) . . ?
C21 N20 Ru1 121.1(4) 2 . ?
N20 C21 C22 123.0(7) . . ?
C23 C22 C21 118.5(8) . . ?
C22 C23 C22 119.2(10) . 2 ?
C31 N30 C31 116.1(7) 2 . ?
C31 N30 Ru1 121.9(4) 2 . ?
C31 N30 Ru1 121.9(4) . . ?
N30 C31 C32 124.9(6) . . ?
C31 C32 C33 118.5(7) . . ?
C32 C33 C32 117.2(9) 2 . ?
C41 N40 C45 116.6(6) . . ?
C41 N40 Ru1 121.6(4) . . ?
C45 N40 Ru1 121.8(5) . . ?
N40 C41 C42 123.3(6) . . ?
C41 C42 C43 120.1(7) . . ?
C44 C43 C42 117.8(7) . . ?
C43 C44 C45 119.9(7) . . ?
N40 C45 C44 122.3(7) . . ?
C111 P1 C101 109.1(3) . . ?
C111 P1 C131 110.5(3) . . ?
C101 P1 C131 109.8(3) . . ?
C111 P1 C121 109.3(3) . . ?
C101 P1 C121 109.7(3) . . ?
C131 P1 C121 108.5(3) . . ?
C102 C101 C106 119.7(7) . . ?
C102 C101 P1 120.1(5) . . ?
C106 C101 P1 119.9(6) . . ?
C101 C102 C103 121.3(8) . . ?
C104 C103 C102 118.3(8) . . ?
C105 C104 C103 121.1(8) . . ?
C104 C105 C106 121.3(7) . . ?
C101 C106 C105 118.1(7) . . ?
C112 C111 C116 118.8(6) . . ?
C112 C111 P1 121.9(5) . . ?
C116 C111 P1 119.3(5) . . ?
C113 C112 C111 120.4(7) . . ?
C114 C113 C112 119.9(7) . . ?
C115 C114 C113 121.4(6) . . ?
C114 C115 C116 121.2(7) . . ?
C111 C116 C115 118.3(7) . . ?
C126 C121 C122 121.2(6) . . ?
C126 C121 P1 120.5(6) . . ?
C122 C121 P1 118.2(5) . . ?
C121 C122 C123 118.1(7) . . ?
C124 C123 C122 119.7(7) . . ?
C123 C124 C125 121.7(7) . . ?
C126 C125 C124 119.2(7) . . ?
C125 C126 C121 120.0(7) . . ?
C136 C131 C132 119.3(6) . . ?
C136 C131 P1 121.5(5) . . ?
C132 C131 P1 119.0(5) . . ?
C133 C132 C131 120.1(7) . . ?
C132 C133 C134 120.2(7) . . ?
C135 C134 C133 118.7(7) . . ?
C134 C135 C136 121.0(7) . . ?
C135 C136 C131 120.6(7) . . ?
C221 P2 C231 107.9(3) . . ?
C221 P2 C211 111.6(3) . . ?
C231 P2 C211 109.6(3) . . ?
C221 P2 C201 110.3(3) . . ?
C231 P2 C201 109.0(3) . . ?
C211 P2 C201 108.4(3) . . ?
C206 C201 C202 121.1(6) . . ?
C206 C201 P2 122.0(6) . . ?
C202 C201 P2 116.7(5) . . ?
C203 C202 C201 117.4(7) . . ?
C202 C203 C204 122.2(8) . . ?
C205 C204 C203 118.6(8) . . ?
C204 C205 C206 121.4(8) . . ?
C201 C206 C205 119.3(8) . . ?
C216 C211 C212 119.8(6) . . ?
C216 C211 P2 119.9(5) . . ?
C212 C211 P2 120.3(5) . . ?
C211 C212 C213 122.0(6) . . ?
C214 C213 C212 116.4(7) . . ?
C213 C214 C215 122.6(7) . . ?
C214 C215 C216 119.0(6) . . ?
C211 C216 C215 120.1(6) . . ?
C226 C221 C222 116.7(6) . . ?
C226 C221 P2 120.7(5) . . ?
C222 C221 P2 122.5(5) . . ?
C223 C222 C221 120.7(7) . . ?
C224 C223 C222 120.2(7) . . ?
C225 C224 C223 121.2(7) . . ?
C224 C225 C226 118.9(7) . . ?
C225 C226 C221 122.1(6) . . ?
C236 C231 C232 119.1(6) . . ?
C236 C231 P2 122.9(6) . . ?
C232 C231 P2 118.0(5) . . ?
C233 C232 C231 119.2(6) . . ?
C234 C233 C232 120.9(7) . . ?
C233 C234 C235 120.6(6) . . ?
C234 C235 C236 118.9(7) . . ?
C231 C236 C235 121.2(7) . . ?
C56 O56 O56 49.8(6) . 2_554 ?
O56 C56 O56 80.3(12) 2_554 . ?
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 N10 2.016(4) 2 ?
Ru1 N10 2.016(4) . ?
Ru1 N30 2.059(7) . ?
Ru1 N40 2.106(5) 2 ?
Ru1 N40 2.106(5) . ?
Ru1 N20 2.122(8) . ?
Fe1 C10 1.922(5) . ?
Fe1 C11 1.943(5) . ?
Fe1 C15 1.945(6) . ?
Fe1 C12 1.959(6) . ?
Fe1 C14 1.961(6) . ?
Fe1 C13 1.975(6) . ?
N10 C10 1.139(6) . ?
C11 N11 1.154(6) . ?
C12 N12 1.121(9) . ?
C13 N13 1.123(8) . ?
C14 N14 1.127(7) . ?
C15 N15 1.112(8) . ?
N20 C21 1.326(8) . ?
N20 C21 1.326(8) 2 ?
C21 C22 1.379(10) . ?
C22 C23 1.370(10) . ?
C23 C22 1.370(10) 2 ?
N30 C31 1.337(7) 2 ?
N30 C31 1.337(7) . ?
C31 C32 1.390(9) . ?
C32 C33 1.413(9) . ?
C33 C32 1.413(9) 2 ?
N40 C41 1.339(8) . ?
N40 C45 1.343(8) . ?
C41 C42 1.365(11) . ?
C42 C43 1.383(10) . ?
C43 C44 1.342(11) . ?
C44 C45 1.408(11) . ?
P1 C111 1.766(6) . ?
P1 C101 1.771(7) . ?
P1 C131 1.795(6) . ?
P1 C121 1.830(7) . ?
C101 C102 1.382(11) . ?
C101 C106 1.401(9) . ?
C102 C103 1.401(12) . ?
C103 C104 1.394(13) . ?
C104 C105 1.343(12) . ?
C105 C106 1.422(11) . ?
C111 C112 1.401(9) . ?
C111 C116 1.410(10) . ?
C112 C113 1.391(9) . ?
C113 C114 1.362(11) . ?
C114 C115 1.342(11) . ?
C115 C116 1.412(10) . ?
C121 C126 1.375(10) . ?
C121 C122 1.391(10) . ?
C122 C123 1.402(10) . ?
C123 C124 1.363(12) . ?
C124 C125 1.380(11) . ?
C125 C126 1.371(10) . ?
C131 C136 1.377(9) . ?
C131 C132 1.409(10) . ?
C132 C133 1.356(10) . ?
C133 C134 1.423(11) . ?
C134 C135 1.371(11) . ?
C135 C136 1.373(9) . ?
P2 C221 1.754(7) . ?
P2 C231 1.795(6) . ?
P2 C211 1.803(6) . ?
P2 C201 1.816(6) . ?
C201 C206 1.341(10) . ?
C201 C202 1.438(10) . ?
C202 C203 1.354(10) . ?
C203 C204 1.405(13) . ?
C204 C205 1.347(14) . ?
C205 C206 1.409(12) . ?
C211 C216 1.373(9) . ?
C211 C212 1.376(9) . ?
C212 C213 1.424(9) . ?
C213 C214 1.379(11) . ?
C214 C215 1.387(11) . ?
C215 C216 1.405(10) . ?
C221 C226 1.394(9) . ?
C221 C222 1.405(9) . ?
C222 C223 1.380(10) . ?
C223 C224 1.367(11) . ?
C224 C225 1.358(10) . ?
C225 C226 1.387(10) . ?
C231 C236 1.359(9) . ?
C231 C232 1.402(9) . ?
C232 C233 1.379(9) . ?
C233 C234 1.347(10) . ?
C234 C235 1.380(11) . ?
C235 C236 1.388(10) . ?
O51 C51 1.391(8) . ?
O52 C52 1.393(8) . ?
O53 C53 1.379(7) . ?
O54 C54 1.388(8) . ?
O55 C55 1.385(8) . ?
O56 C56 1.400(8) . ?
O56 O56 1.81(2) 2_554 ?
C56 O56 1.400(8) 2_554 ?
O57 C57 1.387(8) . ?
O58 C58 1.396(8) . ?
O59 C59 1.379(8) . ?
O60 C60 1.383(9) . ?
