#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:05:10 +0300 (Fri, 05 May 2023) $
#$Revision: 283411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062366.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_7062366
loop_
_publ_author_name
'Qian, Wang'
'Liu, Xiao-Lin'
'Tan, Bing-Chang'
'Song, Ying'
'Jiang, Long-Long'
'Wu, Xin-Tao'
'Sheng, Tian-Lu'
_publ_section_title
;
 MMCT energy change in cyanidometal-bridged trinuclear complexes by
 changing the ligand electron donating ability
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7134
_journal_page_last               7142
_journal_paper_doi               10.1039/D2NJ06104J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C98 H105 Fe2 N6 P4 Ru, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C99 H107 Cl2 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         2078.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.015(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2693(2)
_cell_length_b                   16.9532(2)
_cell_length_c                   19.1955(3)
_cell_measurement_reflns_used    19186
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.9720
_cell_measurement_theta_min      2.6150
_cell_volume                     4776.16(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  70.00   0.50    0.05    --   76.11 -37.00 167.00  140
  2  ω     61.00 105.00   0.50    0.05    --   76.11-125.00  60.00   88
  3  ω     22.00  50.00   0.50    0.05    --   76.11-125.00  60.00   56
  4  ω      1.00  62.00   0.50    0.05    --   76.11 -38.00-120.00  122
  5  ω     79.00 104.00   0.50    0.05    --   76.11  37.00 -36.00   50
  6  ω    -15.00  77.00   0.50    0.05    --   -0.94  37.00 -36.00  184
  7  ω    -57.00  -5.00   0.50    0.05    --  -77.99  38.00  60.00  104
  8  ω    -69.00  -1.00   0.50    0.05    --  -77.99  38.00 120.00  136
  9  ω    -65.00   0.00   0.50    0.05    --  -77.99  37.00 -36.00  130
 10  ω    -78.00 -52.00   0.50    0.05    --  -77.99  57.00 150.00   52
 11  ω    -37.00  -9.00   0.50    0.05    --  -77.99  57.00 150.00   56
 12  ω    -71.00  -4.00   0.50    0.05    --  -77.99  38.00 150.00  134
 13  ω   -155.00 -56.00   0.50    0.05    --  -77.99 -37.00 167.00  198
 14  ω   -113.00 -87.00   0.50    0.05    --  -77.99-125.00 -60.00   52
 15  ω   -142.00 -89.00   0.50    0.05    --  -77.99 -99.00 -90.00  106
 16  ω   -152.00-127.00   0.50    0.05    --  -77.99-125.00 -60.00   50
 17  ω    -62.00 -21.00   0.50    0.05    --   -0.94 -37.00 167.00   82
 18  ω     -7.00  38.00   0.50    0.05    --   -0.94 -99.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Synergy Custom(Liquid MetalJet D2+)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0359251000
_diffrn_orient_matrix_UB_12      0.0153796000
_diffrn_orient_matrix_UB_13      -0.0705507000
_diffrn_orient_matrix_UB_21      -0.0721460000
_diffrn_orient_matrix_UB_22      0.0337667000
_diffrn_orient_matrix_UB_23      0.0148490000
_diffrn_orient_matrix_UB_31      0.0427955000
_diffrn_orient_matrix_UB_32      0.0697125000
_diffrn_orient_matrix_UB_33      0.0084258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39077
_diffrn_reflns_point_group_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.728
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.174
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 3780 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         15784
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1011P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.441
_reflns_Friedel_fraction_full    0.515
_reflns_Friedel_fraction_max     0.461
_reflns_number_gt                14015
_reflns_number_total             15784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj06104j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7062365--7062373.cif.'
_cod_database_code               7062366
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N P F Cl Ru Fe '
_chemical_oxdiff_usercomment     'C H N P F Cl Ru Fe '
_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.
;
_shelx_estimated_absorpt_t_max   0.697
_shelx_estimated_absorpt_t_min   0.443
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01S(H01S), C02F(H02J), C037(H037)
2.b Secondary CH2 refined with riding coordinates:
 C016(H01A,H01B), C028(H02A,H02B), C02Z(H2,HB), C03A(H03D,H03E), C03C(H03V,H03W)
2.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y), C010(H010),
 C011(H011), C013(H013), C014(H014), C019(H019), C01A(H01C), C01B(H01D),
 C01C(H01E), C01D(H01F), C01E(H01G), C01G(H01K), C01J(H01L), C01L(H01M),
 C01M(H01N), C01N(H01O), C01O(H01P), C01R(H01R), C01T(H01T), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020), C021(H021), C023(H023),
 C024(H024), C025(H025), C026(H026), C027(H027), C029(H029), C02A(H02C),
 C02B(H02D), C02C(H02E), C02E(H02I), C02G(H02K), C02H(H02L), C02I(H02M),
 C02J(H02N), C02K(H02O), C02L(H02P), C02M(H02Q), C02N(H02R), C02P(H02S),
 C02Q(H02T), C02R(H02U), C02S(H02V), C02T(H02W), C02U(H02X), C02V(H02Y),
 C02W(H02Z), C02Y(H1), C030(H030), C031(H031), C032(H032), C033(H033),
 C036(H036), C038(H038), C039(H039), C03E(H03L)
2.d Idealised Me refined as rotating group:
 C01F(H01H,H01I,H01J), C02D(H02F,H02G,H02H), C02X(H02,H,HA), C035(H03A,H03B,
 H03C), C03B(H03F,H03G,H03H), C03D(H03I,H03J,H03K), C03F(H03M,H03N,H03O),
 C03H(H03P,H03Q,H03R), C03I(H03S,H03T,H03U), C3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.599
_oxdiff_exptl_absorpt_empirical_full_min 0.550
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_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 -0.21821(3) -0.50051(3) -0.24530(2) 0.02558(12) Uani 1 1 d . . . . .
Fe2 Fe -0.09764(6) -0.41404(6) -0.45851(5) 0.0257(2) Uani 1 1 d . . . . .
Fe1 Fe -0.37086(6) -0.60106(6) -0.05600(5) 0.0265(2) Uani 1 1 d . . . . .
P2 P -0.26253(11) -0.56903(10) 0.03943(9) 0.0281(4) Uani 1 1 d . . . . .
P3 P -0.20717(11) -0.47152(10) -0.54244(9) 0.0270(3) Uani 1 1 d . . . . .
P1 P -0.42325(10) -0.48199(9) -0.04525(9) 0.0270(3) Uani 1 1 d . . . . .
P4 P -0.02120(10) -0.52439(10) -0.45939(9) 0.0264(3) Uani 1 1 d . . . . .
P008 P -0.23767(13) -0.18691(11) 0.03376(10) 0.0344(4) Uani 1 1 d . . . . .
Cl09 Cl -0.32614(17) -0.91208(14) -0.31407(12) 0.0585(5) Uani 1 1 d . . . . .
P00A P -0.32034(16) -0.78295(13) -0.53031(12) 0.0474(5) Uani 1 1 d . . . . .
Cl0B Cl -0.44517(19) -0.7875(2) -0.28887(15) 0.0781(8) Uani 1 1 d . . . . .
F00C F -0.2833(3) -0.1197(3) 0.0711(2) 0.0419(10) Uani 1 1 d . . . . .
F00D F -0.2171(4) -0.1228(3) -0.0203(3) 0.0574(13) Uani 1 1 d . . . . .
F00E F -0.3338(3) -0.2038(3) -0.0239(3) 0.0613(14) Uani 1 1 d . . . . .
F00F F -0.2905(3) -0.7047(3) -0.4856(3) 0.0588(14) Uani 1 1 d . . . . .
F00G F -0.4174(3) -0.7763(3) -0.5133(3) 0.0612(14) Uani 1 1 d . . . . .
F00H F -0.1421(3) -0.1701(3) 0.0892(3) 0.0516(12) Uani 1 1 d . . . . .
F00I F -0.1930(3) -0.2544(3) -0.0037(2) 0.0507(11) Uani 1 1 d . . . . .
F00J F -0.2601(4) -0.2509(3) 0.0868(3) 0.0603(13) Uani 1 1 d . . . . .
N1 N -0.3049(4) -0.5540(3) -0.1188(3) 0.0282(12) Uani 1 1 d . . . . .
F00L F -0.3599(4) -0.7329(4) -0.6012(3) 0.0770(17) Uani 1 1 d . . . . .
C00M C -0.4824(4) -0.4615(4) 0.0234(4) 0.0285(13) Uani 1 1 d . . . . .
N4 N -0.1706(4) -0.6158(3) -0.2434(3) 0.0305(12) Uani 1 1 d . . . . .
C00O C -0.4662(5) -0.3932(4) 0.0654(4) 0.0344(15) Uani 1 1 d . . . . .
H00O H -0.424459 -0.354978 0.057548 0.041 Uiso 1 1 calc R U . . .
C00P C 0.0575(4) -0.5611(4) -0.3753(4) 0.0328(15) Uani 1 1 d . . . . .
N5 N -0.0917(3) -0.4647(3) -0.1765(3) 0.0278(11) Uani 1 1 d . . . . .
N2 N -0.1435(3) -0.4571(3) -0.3814(3) 0.0277(12) Uani 1 1 d . . . . .
C00S C -0.1319(6) -0.3033(4) -0.5034(5) 0.0421(18) Uani 1 1 d . . . . .
H00S H -0.186204 -0.292486 -0.540554 0.050 Uiso 1 1 calc R U . . .
C00T C -0.1207(5) -0.2978(4) -0.4313(4) 0.0388(17) Uani 1 1 d . . . . .
H00T H -0.166168 -0.282095 -0.408918 0.047 Uiso 1 1 calc R U . . .
N3 N -0.3451(3) -0.5358(3) -0.3137(3) 0.0275(11) Uani 1 1 d . . . . .
C00V C -0.2281(5) -0.4327(4) -0.6343(4) 0.0332(14) Uani 1 1 d . . . . .
C00W C -0.1288(5) -0.6511(5) -0.0076(4) 0.0420(18) Uani 1 1 d . . . . .
H00W H -0.176944 -0.665706 -0.048588 0.050 Uiso 1 1 calc R U . . .
C2 C -0.1708(4) -0.4749(4) -0.3330(3) 0.0263(13) Uani 1 1 d . . . . .
C00Y C -0.4567(5) -0.6707(4) -0.1375(4) 0.0327(14) Uani 1 1 d . . . . .
H00Y H -0.481974 -0.654774 -0.186385 0.039 Uiso 1 1 calc R U . . .
N6 N -0.2633(3) -0.3848(4) -0.2452(3) 0.0307(12) Uani 1 1 d . . . . .
C010 C -0.1694(5) -0.4511(5) -0.6772(4) 0.0399(17) Uani 1 1 d . . . . .
H010 H -0.120712 -0.487188 -0.659673 0.048 Uiso 1 1 calc R U . . .
C011 C 0.0299(5) -0.3711(5) -0.1458(4) 0.0426(18) Uani 1 1 d . . . . .
H011 H 0.054945 -0.323127 -0.157183 0.051 Uiso 1 1 calc R U . . .
C012 C -0.5152(4) -0.5884(5) -0.3977(4) 0.0391(16) Uani 1 1 d . . . . .
C013 C -0.3357(6) -0.5928(6) 0.2292(4) 0.051(2) Uani 1 1 d . . . . .
H013 H -0.372288 -0.565462 0.254089 0.061 Uiso 1 1 calc R U . . .
C014 C -0.3907(4) -0.5205(4) -0.5740(4) 0.0362(16) Uani 1 1 d . . . . .
H014 H -0.375324 -0.560115 -0.603581 0.043 Uiso 1 1 calc R U . . .
C015 C -0.3236(4) -0.4703(5) -0.5342(4) 0.0332(15) Uani 1 1 d . . . . .
C016 C -0.1822(5) -0.5769(4) -0.5502(4) 0.0324(14) Uani 1 1 d . . . . .
H01A H -0.237993 -0.608385 -0.554212 0.039 Uiso 1 1 calc R U . . .
H01B H -0.162381 -0.585793 -0.594517 0.039 Uiso 1 1 calc R U . . .
C017 C -0.3130(5) -0.2217(5) -0.2519(4) 0.0403(17) Uani 1 1 d . . . . .
C018 C -0.1458(4) -0.6020(4) 0.0449(4) 0.0338(15) Uani 1 1 d . . . . .
C019 C -0.3244(5) -0.5637(5) 0.1643(4) 0.0390(17) Uani 1 1 d . . . . .
H019 H -0.353612 -0.515913 0.144735 0.047 Uiso 1 1 calc R U . . .
C01A C -0.4797(5) -0.5134(5) -0.5709(4) 0.0465(19) Uani 1 1 d . . . . .
H01C H -0.525471 -0.547115 -0.599321 0.056 Uiso 1 1 calc R U . . .
C01B C 0.1293(5) -0.4926(5) -0.5113(4) 0.0393(16) Uani 1 1 d . . . . .
H01D H 0.145188 -0.455547 -0.472705 0.047 Uiso 1 1 calc R U . . .
C01C C -0.3467(4) -0.4136(4) -0.4891(4) 0.0328(14) Uani 1 1 d . . . . .
H01E H -0.301138 -0.379613 -0.460847 0.039 Uiso 1 1 calc R U . . .
C01D C 0.1859(5) -0.5016(5) -0.5574(5) 0.0486(19) Uani 1 1 d . . . . .
H01F H 0.239782 -0.470835 -0.549801 0.058 Uiso 1 1 calc R U . . .
C01E C -0.0514(4) -0.3990(5) -0.1906(4) 0.0375(16) Uani 1 1 d . . . . .
H01G H -0.079823 -0.370107 -0.233310 0.045 Uiso 1 1 calc R U . . .
C01F C 0.2423(5) -0.4078(5) -0.0686(5) 0.0429(18) Uani 1 1 d . . . . .
H01H H 0.300351 -0.386306 -0.039241 0.064 Uiso 1 1 calc R U . . .
H01I H 0.230116 -0.388290 -0.118402 0.064 Uiso 1 1 calc R U . . .
H01J H 0.245658 -0.465567 -0.068610 0.064 Uiso 1 1 calc R U . . .
C01G C -0.4361(4) -0.4071(5) -0.4854(4) 0.0390(16) Uani 1 1 d . . . . .
H01K H -0.451892 -0.368487 -0.455131 0.047 Uiso 1 1 calc R U . . .
C01H C 0.0746(5) -0.4127(5) -0.0845(4) 0.0440(18) Uani 1 1 d . . . . .
C1 C -0.2705(4) -0.5297(4) -0.1613(4) 0.0287(13) Uani 1 1 d . . . . .
C01J C -0.5103(4) -0.3803(4) 0.1185(4) 0.0320(14) Uani 1 1 d . . . . .
H01L H -0.498831 -0.333132 0.146327 0.038 Uiso 1 1 calc R U . . .
C01K C -0.2705(5) -0.6039(5) 0.1275(4) 0.0355(15) Uani 1 1 d . . . . .
C01L C -0.5066(5) -0.5342(5) -0.3414(4) 0.0441(19) Uani 1 1 d . . . . .
H01M H -0.559741 -0.514653 -0.330689 0.053 Uiso 1 1 calc R U . . .
C01M C -0.5804(5) -0.4687(5) -0.1578(4) 0.0457(19) Uani 1 1 d . . . . .
H01N H -0.598676 -0.514360 -0.136730 0.055 Uiso 1 1 calc R U . . .
C01N C -0.5021(5) -0.4576(5) -0.5266(4) 0.0455(19) Uani 1 1 d . . . . .
H01O H -0.563264 -0.453557 -0.524135 0.055 Uiso 1 1 calc R U . . .
C01O C -0.4962(5) -0.6620(4) -0.0797(4) 0.0342(15) Uani 1 1 d . . . . .
H01P H -0.554122 -0.639104 -0.083586 0.041 Uiso 1 1 calc R U . . .
F01P F -0.2256(5) -0.7856(5) -0.5489(5) 0.108(3) Uani 1 1 d . . . . .
C01Q C -0.4973(5) -0.4355(4) -0.1259(4) 0.0329(15) Uani 1 1 d . . . . .
C01R C 0.0747(4) -0.5183(5) -0.3115(4) 0.0379(17) Uani 1 1 d . . . . .
H01R H 0.045851 -0.468691 -0.310950 0.046 Uiso 1 1 calc R U . . .
C01S C -0.6106(5) -0.6143(6) -0.4440(5) 0.047(2) Uani 1 1 d . . . . .
H01S H -0.639261 -0.567091 -0.472492 0.056 Uiso 1 1 calc R U . . .
C01T C 0.0999(5) -0.6349(5) -0.3749(5) 0.0427(18) Uani 1 1 d . . . . .
H01T H 0.088766 -0.665185 -0.418126 0.051 Uiso 1 1 calc R U . . .
F01U F -0.2816(5) -0.8317(4) -0.4578(4) 0.091(2) Uani 1 1 d . . . . .
C01V C -0.2924(7) -0.6628(6) 0.2566(4) 0.056(2) Uani 1 1 d . . . . .
H01V H -0.298085 -0.682568 0.301468 0.067 Uiso 1 1 calc R U . . .
C01W C -0.3585(5) -0.7220(4) -0.0338(4) 0.0369(16) Uani 1 1 d . . . . .
H01W H -0.307301 -0.746557 -0.001511 0.044 Uiso 1 1 calc R U . . .
C01X C -0.5459(4) -0.5155(4) 0.0359(4) 0.0330(15) Uani 1 1 d . . . . .
H01X H -0.558986 -0.562135 0.007528 0.040 Uiso 1 1 calc R U . . .
C01Y C -0.3528(4) -0.5862(4) -0.3686(3) 0.0257(12) Uani 1 1 d . . . . .
H01Y H -0.298888 -0.603478 -0.379442 0.031 Uiso 1 1 calc R U . . .
C01Z C -0.4367(5) -0.6924(4) -0.0147(4) 0.0361(16) Uani 1 1 d . . . . .
C020 C -0.2188(5) -0.6769(4) -0.2294(4) 0.0332(15) Uani 1 1 d . . . . .
H020 H -0.278927 -0.667475 -0.226225 0.040 Uiso 1 1 calc R U . . .
C021 C -0.0765(5) -0.5811(6) 0.1043(5) 0.054(2) Uani 1 1 d . . . . .
H021 H -0.087827 -0.547467 0.140415 0.065 Uiso 1 1 calc R U . . .
F022 F -0.3496(7) -0.8623(4) -0.5716(4) 0.118(3) Uani 1 1 d . . . . .
C023 C -0.2698(5) -0.2599(5) -0.1860(4) 0.0399(17) Uani 1 1 d . . . . .
H023 H -0.256058 -0.230742 -0.142020 0.048 Uiso 1 1 calc R U . . .
C024 C 0.1577(5) -0.6629(6) -0.3114(5) 0.051(2) Uani 1 1 d . . . . .
H024 H 0.185753 -0.713006 -0.311041 0.061 Uiso 1 1 calc R U . . .
C025 C -0.3697(5) -0.7090(4) -0.1072(4) 0.0361(16) Uani 1 1 d . . . . .
H025 H -0.327249 -0.722936 -0.133192 0.043 Uiso 1 1 calc R U . . .
C026 C 0.1345(5) -0.5479(6) -0.2479(5) 0.053(2) Uani 1 1 d . . . . .
H026 H 0.146829 -0.518465 -0.204104 0.063 Uiso 1 1 calc R U . . .
C027 C -0.6388(6) -0.4372(5) -0.2205(4) 0.048(2) Uani 1 1 d . . . . .
H027 H -0.696482 -0.460889 -0.241371 0.058 Uiso 1 1 calc R U . . .
C028 C -0.1069(4) -0.6036(4) -0.4835(4) 0.0316(14) Uani 1 1 d . . . . .
H02A H -0.078379 -0.652798 -0.494419 0.038 Uiso 1 1 calc R U . . .
H02B H -0.132941 -0.613987 -0.442478 0.038 Uiso 1 1 calc R U . . .
C029 C 0.0350(5) -0.4820(5) -0.0710(4) 0.0424(18) Uani 1 1 d . . . . .
H029 H 0.063869 -0.513640 -0.030365 0.051 Uiso 1 1 calc R U . . .
C02A C -0.4352(4) -0.6142(4) -0.4102(4) 0.0308(14) Uani 1 1 d . . . . .
H02C H -0.437051 -0.651404 -0.447561 0.037 Uiso 1 1 calc R U . . .
C02B C -0.3083(5) -0.3493(5) -0.3083(4) 0.0405(17) Uani 1 1 d . . . . .
H02D H -0.322277 -0.380003 -0.351317 0.049 Uiso 1 1 calc R U . . .
C02C C 0.1752(5) -0.6204(6) -0.2495(5) 0.055(2) Uani 1 1 d . . . . .
H02E H 0.216076 -0.640593 -0.206584 0.066 Uiso 1 1 calc R U . . .
C02D C -0.2711(5) -0.0860(5) -0.2078(4) 0.0429(18) Uani 1 1 d . . . . .
H02F H -0.290577 -0.030696 -0.213317 0.064 Uiso 1 1 calc R U . . .
H02G H -0.212632 -0.091354 -0.219208 0.064 Uiso 1 1 calc R U . . .
H02H H -0.264155 -0.102890 -0.157749 0.064 Uiso 1 1 calc R U . . .
C02E C -0.0484(4) -0.5050(5) -0.1181(4) 0.0345(14) Uani 1 1 d . . . . .
H02I H -0.075502 -0.552255 -0.107504 0.041 Uiso 1 1 calc R U . . .
C02F C -0.3399(5) -0.1354(5) -0.2575(4) 0.0419(17) Uani 1 1 d . . . . .
H02J H -0.342502 -0.118090 -0.307824 0.050 Uiso 1 1 calc R U . . .
C02G C -0.0856(5) -0.6312(5) -0.2482(4) 0.0404(17) Uani 1 1 d . . . . .
H02K H -0.049885 -0.589204 -0.258503 0.048 Uiso 1 1 calc R U . . .
C02H C -0.5709(5) -0.4354(4) 0.1316(4) 0.0355(16) Uani 1 1 d . . . . .
H02L H -0.599100 -0.427585 0.169472 0.043 Uiso 1 1 calc R U . . .
C02I C 0.0143(6) -0.3379(5) -0.4446(7) 0.064(3) Uani 1 1 d . . . . .
H02M H 0.076057 -0.354470 -0.434136 0.077 Uiso 1 1 calc R U . . .
C02J C -0.2525(7) -0.3636(5) -0.7711(4) 0.054(2) Uani 1 1 d . . . . .
H02N H -0.261563 -0.340340 -0.817549 0.065 Uiso 1 1 calc R U . . .
C02K C -0.2983(6) -0.3792(5) -0.6623(4) 0.0462(18) Uani 1 1 d . . . . .
H02O H -0.339229 -0.366499 -0.634574 0.055 Uiso 1 1 calc R U . . .
C02L C -0.5896(4) -0.5018(5) 0.0886(4) 0.0391(15) Uani 1 1 d . . . . .
H02P H -0.633216 -0.538780 0.095499 0.047 Uiso 1 1 calc R U . . .
C02M C -0.1852(6) -0.7530(5) -0.2195(4) 0.0459(19) Uani 1 1 d . . . . .
H02Q H -0.222282 -0.794288 -0.209829 0.055 Uiso 1 1 calc R U . . .
C02N C -0.2299(6) -0.6740(5) 0.1564(5) 0.050(2) Uani 1 1 d . . . . .
H02R H -0.193352 -0.701994 0.131894 0.060 Uiso 1 1 calc R U . . .
C02O C 0.0496(5) -0.5378(4) -0.5215(4) 0.0318(14) Uani 1 1 d . . . . .
C02P C -0.0413(6) -0.6787(6) -0.0002(5) 0.053(2) Uani 1 1 d . . . . .
H02S H -0.029587 -0.711284 -0.036903 0.064 Uiso 1 1 calc R U . . .
C02Q C -0.1827(6) -0.4164(6) -0.7453(4) 0.050(2) Uani 1 1 d . . . . .
H02T H -0.143161 -0.429413 -0.774108 0.060 Uiso 1 1 calc R U . . .
C02R C -0.0491(6) -0.7070(5) -0.2383(5) 0.055(2) Uani 1 1 d . . . . .
H02U H 0.011080 -0.715262 -0.241923 0.066 Uiso 1 1 calc R U . . .
C02S C 0.0309(5) -0.5918(5) -0.5771(4) 0.0399(16) Uani 1 1 d . . . . .
H02V H -0.021511 -0.624329 -0.584134 0.048 Uiso 1 1 calc R U . . .
C02T C -0.6132(5) -0.3723(5) -0.2520(4) 0.047(2) Uani 1 1 d . . . . .
H02W H -0.653452 -0.350212 -0.294341 0.056 Uiso 1 1 calc R U . . .
C02U C -0.4709(5) -0.3686(5) -0.1587(4) 0.0440(18) Uani 1 1 d . . . . .
H02X H -0.413854 -0.344160 -0.137298 0.053 Uiso 1 1 calc R U . . .
C02V C 0.1631(6) -0.5550(5) -0.6136(5) 0.049(2) Uani 1 1 d . . . . .
H02Y H 0.200793 -0.560265 -0.645380 0.059 Uiso 1 1 calc R U . . .
C02W C -0.2469(4) -0.3393(4) -0.1844(4) 0.0317(14) Uani 1 1 d . . . . .
H02Z H -0.218687 -0.362946 -0.138852 0.038 Uiso 1 1 calc R U . . .
C02X C 0.1821(5) -0.4027(7) 0.0409(5) 0.061(3) Uani 1 1 d . . . . .
H02 H 0.181633 -0.460247 0.045915 0.091 Uiso 1 1 calc R U . . .
H H 0.134109 -0.379766 0.059525 0.091 Uiso 1 1 calc R U . . .
HA H 0.241428 -0.382033 0.068462 0.091 Uiso 1 1 calc R U . . .
C02Y C -0.3353(6) -0.2702(5) -0.3136(5) 0.050(2) Uani 1 1 d . . . . .
H1 H -0.368687 -0.249189 -0.359085 0.060 Uiso 1 1 calc R U . . .
C02Z C -0.3211(4) -0.4197(4) -0.0170(4) 0.0317(14) Uani 1 1 d . . . . .
H2 H -0.292699 -0.413988 -0.057338 0.038 Uiso 1 1 calc R U . . .
HB H -0.337503 -0.366527 -0.003339 0.038 Uiso 1 1 calc R U . . .
C030 C 0.0121(6) -0.6104(7) 0.1110(6) 0.073(3) Uani 1 1 d . . . . .
H030 H 0.060680 -0.595941 0.151780 0.088 Uiso 1 1 calc R U . . .
C031 C -0.5283(6) -0.3384(5) -0.2223(5) 0.0476(19) Uani 1 1 d . . . . .
H031 H -0.509476 -0.294590 -0.245418 0.057 Uiso 1 1 calc R U . . .
C032 C 0.0868(6) -0.6005(5) -0.6240(5) 0.050(2) Uani 1 1 d . . . . .
H032 H 0.071519 -0.637653 -0.662529 0.060 Uiso 1 1 calc R U . . .
C033 C 0.0285(6) -0.6595(6) 0.0593(6) 0.064(3) Uani 1 1 d . . . . .
H033 H 0.087849 -0.680113 0.064667 0.077 Uiso 1 1 calc R U . . .
C034 C -0.0447(8) -0.3290(5) -0.5137(6) 0.064(3) Uani 1 1 d . . . . .
C035 C -0.4356(5) -0.1276(5) -0.2494(5) 0.053(2) Uani 1 1 d . . . . .
H03A H -0.437196 -0.148740 -0.202232 0.080 Uiso 1 1 calc R U . . .
H03B H -0.478131 -0.157210 -0.288125 0.080 Uiso 1 1 calc R U . . .
H03C H -0.453200 -0.071866 -0.252555 0.080 Uiso 1 1 calc R U . . .
C036 C -0.4232(4) -0.5090(5) -0.3016(4) 0.0401(18) Uani 1 1 d . . . . .
H036 H -0.419677 -0.471369 -0.264244 0.048 Uiso 1 1 calc R U . . .
C037 C 0.1655(5) -0.3818(6) -0.0366(5) 0.048(2) Uani 1 1 d . . . . .
H037 H 0.162651 -0.322942 -0.039586 0.058 Uiso 1 1 calc R U . . .
C038 C -0.3099(7) -0.3447(5) -0.7283(4) 0.053(2) Uani 1 1 d . . . . .
H038 H -0.357415 -0.307388 -0.745290 0.063 Uiso 1 1 calc R U . . .
C039 C -0.0302(6) -0.3192(5) -0.3943(6) 0.056(2) Uani 1 1 d . . . . .
H039 H -0.004820 -0.320383 -0.343253 0.067 Uiso 1 1 calc R U . . .
C03A C -0.2545(4) -0.4596(4) 0.0480(4) 0.0320(15) Uani 1 1 d . . . . .
H03D H -0.268643 -0.443105 0.093207 0.038 Uiso 1 1 calc R U . . .
H03E H -0.191560 -0.442598 0.051000 0.038 Uiso 1 1 calc R U . . .
C03B C -0.4548(7) -0.7124(7) 0.0552(6) 0.072(3) Uani 1 1 d . . . . .
H03F H -0.397592 -0.727476 0.090579 0.108 Uiso 1 1 calc R U . . .
H03G H -0.497804 -0.756549 0.048079 0.108 Uiso 1 1 calc R U . . .
H03H H -0.480851 -0.666531 0.073290 0.108 Uiso 1 1 calc R U . . .
C03C C -0.3846(6) -0.8235(5) -0.3470(4) 0.048(2) Uani 1 1 d . . . . .
H03V H -0.340116 -0.783252 -0.352666 0.057 Uiso 1 1 calc R U . . .
H03W H -0.427364 -0.833287 -0.395361 0.057 Uiso 1 1 calc R U . . .
C03D C -0.6080(7) -0.6771(9) -0.4972(7) 0.093(5) Uani 1 1 d . . . . .
H03I H -0.565612 -0.661909 -0.524964 0.139 Uiso 1 1 calc R U . . .
H03J H -0.669110 -0.684141 -0.530271 0.139 Uiso 1 1 calc R U . . .
H03K H -0.587733 -0.726612 -0.471518 0.139 Uiso 1 1 calc R U . . .
C03E C -0.2415(8) -0.7038(6) 0.2201(5) 0.063(3) Uani 1 1 d . . . . .
H03L H -0.214245 -0.752659 0.238613 0.076 Uiso 1 1 calc R U . . .
C03F C 0.0206(6) -0.8557(5) -0.1421(5) 0.055(2) Uani 1 1 d . . . . .
H03M H 0.065501 -0.815064 -0.144180 0.083 Uiso 1 1 calc R U . . .
H03N H 0.049350 -0.907808 -0.138302 0.083 Uiso 1 1 calc R U . . .
H03O H -0.002087 -0.846570 -0.099803 0.083 Uiso 1 1 calc R U . . .
C03G C -0.0972(6) -0.7699(5) -0.2237(5) 0.056(2) Uani 1 1 d . . . . .
C03H C -0.6709(7) -0.6374(9) -0.3967(7) 0.090(4) Uani 1 1 d . . . . .
H03P H -0.643170 -0.681607 -0.365474 0.135 Uiso 1 1 calc R U . . .
H03Q H -0.730898 -0.653189 -0.427406 0.135 Uiso 1 1 calc R U . . .
H03R H -0.677713 -0.592369 -0.366625 0.135 Uiso 1 1 calc R U . . .
C03I C -0.0614(12) -0.8918(10) -0.2672(10) 0.192(13) Uani 1 1 d . . . . .
H03S H -0.002911 -0.887571 -0.278663 0.289 Uiso 1 1 calc R U . . .
H03T H -0.110082 -0.871402 -0.307859 0.289 Uiso 1 1 calc R U . . .
H03U H -0.073600 -0.947253 -0.258806 0.289 Uiso 1 1 calc R U . . .
C03J C -0.0585(9) -0.8521(7) -0.2108(7) 0.091(5) Uani 1 1 d . . . . .
C3 C -0.0086(12) -0.3277(11) -0.5757(9) 0.126(6) Uani 1 1 d . . . . .
H3A H 0.020508 -0.378442 -0.579508 0.188 Uiso 1 1 calc R U . . .
H3B H 0.036563 -0.285337 -0.569796 0.188 Uiso 1 1 calc R U . . .
H3C H -0.058162 -0.318466 -0.619723 0.188 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 '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
N4 Ru1 N5 90.2(2) . . ?
N4 Ru1 N3 90.0(2) . . ?
N3 Ru1 N5 179.6(2) . . ?
C2 Ru1 N4 90.7(2) . . ?
C2 Ru1 N5 89.1(2) . . ?
C2 Ru1 N3 91.2(2) . . ?
C2 Ru1 N6 89.6(2) . . ?
N6 Ru1 N4 178.7(2) . . ?
N6 Ru1 N5 88.5(2) . . ?
N6 Ru1 N3 91.2(2) . . ?
C1 Ru1 N4 88.2(2) . . ?
C1 Ru1 N5 93.7(2) . . ?
C1 Ru1 N3 86.0(2) . . ?
C1 Ru1 C2 177.1(3) . . ?
C1 Ru1 N6 91.5(2) . . ?
P3 Fe2 P4 85.18(7) . . ?
N2 Fe2 P3 91.74(17) . . ?
N2 Fe2 P4 89.43(17) . . ?
N2 Fe2 C00S 123.6(3) . . ?
N2 Fe2 C00T 92.4(3) . . ?
N2 Fe2 C02I 125.8(4) . . ?
N2 Fe2 C034 156.8(3) . . ?
N2 Fe2 C039 93.5(3) . . ?
C00S Fe2 P3 92.5(2) . . ?
C00S Fe2 P4 146.9(2) . . ?
C00S Fe2 C00T 37.8(3) . . ?
C00S Fe2 C02I 66.4(4) . . ?
C00S Fe2 C034 41.3(4) . . ?
C00S Fe2 C039 65.1(4) . . ?
C00T Fe2 P3 116.9(2) . . ?
C00T Fe2 P4 157.7(2) . . ?
C00T Fe2 C02I 65.0(3) . . ?
C00T Fe2 C039 39.3(3) . . ?
C02I Fe2 P3 142.4(4) . . ?
C02I Fe2 P4 96.2(2) . . ?
C02I Fe2 C039 37.7(4) . . ?
C034 Fe2 P3 104.9(4) . . ?
C034 Fe2 P4 107.7(3) . . ?
C034 Fe2 C00T 65.8(3) . . ?
C034 Fe2 C02I 38.9(4) . . ?
C034 Fe2 C039 64.8(4) . . ?
C039 Fe2 P3 155.9(3) . . ?
C039 Fe2 P4 118.4(2) . . ?
P2 Fe1 P1 84.47(7) . . ?
N1 Fe1 P2 90.93(17) . . ?
N1 Fe1 P1 86.86(17) . . ?
N1 Fe1 C00Y 95.3(3) . . ?
N1 Fe1 C01O 131.4(3) . . ?
N1 Fe1 C01W 119.7(3) . . ?
N1 Fe1 C01Z 156.1(3) . . ?
N1 Fe1 C025 89.7(3) . . ?
C00Y Fe1 P2 160.2(2) . . ?
C00Y Fe1 P1 114.6(2) . . ?
C00Y Fe1 C01O 39.1(3) . . ?
C00Y Fe1 C01Z 66.8(3) . . ?
C01O Fe1 P2 137.6(2) . . ?
C01O Fe1 P1 97.9(2) . . ?
C01O Fe1 C01Z 39.3(3) . . ?
C01W Fe1 P2 93.9(2) . . ?
C01W Fe1 P1 153.4(2) . . ?
C01W Fe1 C00Y 66.7(3) . . ?
C01W Fe1 C01O 65.8(3) . . ?
C01W Fe1 C01Z 39.8(3) . . ?
C01Z Fe1 P2 101.3(2) . . ?
C01Z Fe1 P1 114.4(2) . . ?
C025 Fe1 P2 121.0(2) . . ?
C025 Fe1 P1 154.4(2) . . ?
C025 Fe1 C00Y 40.5(3) . . ?
C025 Fe1 C01O 66.0(3) . . ?
C025 Fe1 C01W 38.9(3) . . ?
C025 Fe1 C01Z 66.4(3) . . ?
C018 P2 Fe1 118.2(2) . . ?
C018 P2 C03A 105.0(3) . . ?
C01K P2 Fe1 118.0(2) . . ?
C01K P2 C018 99.2(3) . . ?
C01K P2 C03A 105.1(3) . . ?
C03A P2 Fe1 109.9(2) . . ?
C00V P3 Fe2 116.2(2) . . ?
C00V P3 C015 99.5(3) . . ?
C00V P3 C016 104.9(3) . . ?
C015 P3 Fe2 119.4(2) . . ?
C015 P3 C016 104.3(3) . . ?
C016 P3 Fe2 110.8(2) . . ?
C00M P1 Fe1 120.5(2) . . ?
C00M P1 C01Q 102.5(3) . . ?
C00M P1 C02Z 103.1(3) . . ?
C01Q P1 Fe1 118.2(2) . . ?
C01Q P1 C02Z 106.2(3) . . ?
C02Z P1 Fe1 104.7(2) . . ?
C00P P4 Fe2 120.0(2) . . ?
C00P P4 C028 102.7(3) . . ?
C028 P4 Fe2 106.2(2) . . ?
C02O P4 Fe2 121.2(2) . . ?
C02O P4 C00P 99.8(3) . . ?
C02O P4 C028 104.6(3) . . ?
F00D P008 F00C 89.7(3) . . ?
F00D P008 F00E 88.8(3) . . ?
F00D P008 F00I 90.5(3) . . ?
F00E P008 F00C 90.4(3) . . ?
F00H P008 F00C 90.3(3) . . ?
F00H P008 F00D 90.3(3) . . ?
F00H P008 F00E 178.9(3) . . ?
F00H P008 F00I 90.2(3) . . ?
F00H P008 F00J 90.8(3) . . ?
F00I P008 F00C 179.5(3) . . ?
F00I P008 F00E 89.1(3) . . ?
F00J P008 F00C 90.1(3) . . ?
F00J P008 F00D 178.9(3) . . ?
F00J P008 F00E 90.1(3) . . ?
F00J P008 F00I 89.7(3) . . ?
F00F P00A F00G 88.5(3) . . ?
F00F P00A F01P 90.1(4) . . ?
F00F P00A F01U 88.7(4) . . ?
F00L P00A F00F 90.1(3) . . ?
F00L P00A F00G 89.0(3) . . ?
F00L P00A F01P 88.7(4) . . ?
F00L P00A F01U 178.5(4) . . ?
F01P P00A F00G 177.3(4) . . ?
F01P P00A F01U 92.3(4) . . ?
F01U P00A F00G 90.0(3) . . ?
F022 P00A F00F 177.6(4) . . ?
F022 P00A F00G 90.8(4) . . ?
F022 P00A F00L 92.2(4) . . ?
F022 P00A F01P 90.7(4) . . ?
F022 P00A F01U 89.0(5) . . ?
C1 N1 Fe1 174.0(5) . . ?
C00O C00M P1 122.2(5) . . ?
C00O C00M C01X 117.6(6) . . ?
C01X C00M P1 120.2(5) . . ?
C020 N4 Ru1 121.4(5) . . ?
C020 N4 C02G 117.1(6) . . ?
C02G N4 Ru1 121.1(5) . . ?
C00M C00O H00O 119.6 . . ?
C01J C00O C00M 120.9(6) . . ?
C01J C00O H00O 119.6 . . ?
C01R C00P P4 121.2(5) . . ?
C01R C00P C01T 119.1(7) . . ?
C01T C00P P4 119.7(6) . . ?
C01E N5 Ru1 120.4(5) . . ?
C02E N5 Ru1 122.8(5) . . ?
C02E N5 C01E 116.8(6) . . ?
C2 N2 Fe2 173.0(5) . . ?
Fe2 C00S H00S 123.7 . . ?
C00T C00S Fe2 71.9(4) . . ?
C00T C00S H00S 126.4 . . ?
C00T C00S C034 107.1(8) . . ?
C034 C00S Fe2 69.6(4) . . ?
C034 C00S H00S 126.4 . . ?
Fe2 C00T H00T 124.8 . . ?
C00S C00T Fe2 70.2(4) . . ?
C00S C00T H00T 125.5 . . ?
C00S C00T C039 109.1(8) . . ?
C039 C00T Fe2 71.1(4) . . ?
C039 C00T H00T 125.5 . . ?
C01Y N3 Ru1 122.7(4) . . ?
C01Y N3 C036 117.3(5) . . ?
C036 N3 Ru1 120.0(4) . . ?
C010 C00V P3 120.9(6) . . ?
C02K C00V P3 121.1(6) . . ?
C02K C00V C010 117.8(7) . . ?
C018 C00W H00W 120.1 . . ?
C02P C00W H00W 120.1 . . ?
C02P C00W C018 119.8(8) . . ?
N2 C2 Ru1 177.0(6) . . ?
Fe1 C00Y H00Y 125.1 . . ?
C01O C00Y Fe1 70.7(4) . . ?
C01O C00Y H00Y 127.0 . . ?
C01O C00Y C025 106.0(6) . . ?
C025 C00Y Fe1 68.8(4) . . ?
C025 C00Y H00Y 127.0 . . ?
C02B N6 Ru1 120.2(5) . . ?
C02B N6 C02W 116.1(6) . . ?
C02W N6 Ru1 123.6(5) . . ?
C00V C010 H010 119.9 . . ?
C02Q C010 C00V 120.1(8) . . ?
C02Q C010 H010 119.9 . . ?
C01E C011 H011 119.9 . . ?
C01H C011 H011 119.9 . . ?
C01H C011 C01E 120.3(7) . . ?
C01L C012 C01S 120.3(6) . . ?
C02A C012 C01L 116.4(6) . . ?
C02A C012 C01S 123.3(7) . . ?
C019 C013 H013 120.7 . . ?
C01V C013 H013 120.7 . . ?
C01V C013 C019 118.5(8) . . ?
C015 C014 H014 119.7 . . ?
C01A C014 H014 119.7 . . ?
C01A C014 C015 120.6(7) . . ?
C014 C015 P3 122.2(6) . . ?
C014 C015 C01C 119.1(6) . . ?
C01C C015 P3 118.6(5) . . ?
P3 C016 H01A 109.7 . . ?
P3 C016 H01B 109.7 . . ?
H01A C016 H01B 108.2 . . ?
C028 C016 P3 110.0(5) . . ?
C028 C016 H01A 109.7 . . ?
C028 C016 H01B 109.7 . . ?
C023 C017 C02F 123.8(7) . . ?
C02Y C017 C023 115.6(7) . . ?
C02Y C017 C02F 120.4(7) . . ?
C00W C018 P2 120.9(5) . . ?
C021 C018 P2 118.8(6) . . ?
C021 C018 C00W 120.2(7) . . ?
C013 C019 H019 119.6 . . ?
C013 C019 C01K 120.8(8) . . ?
C01K C019 H019 119.6 . . ?
C014 C01A H01C 119.9 . . ?
C01N C01A C014 120.1(7) . . ?
C01N C01A H01C 119.9 . . ?
C01D C01B H01D 119.6 . . ?
C01D C01B C02O 120.9(7) . . ?
C02O C01B H01D 119.6 . . ?
C015 C01C H01E 119.9 . . ?
C01G C01C C015 120.3(7) . . ?
C01G C01C H01E 119.9 . . ?
C01B C01D H01F 120.1 . . ?
C02V C01D C01B 119.9(7) . . ?
C02V C01D H01F 120.1 . . ?
N5 C01E C011 122.8(7) . . ?
N5 C01E H01G 118.6 . . ?
C011 C01E H01G 118.6 . . ?
H01H C01F H01I 109.5 . . ?
H01H C01F H01J 109.5 . . ?
H01I C01F H01J 109.5 . . ?
C037 C01F H01H 109.5 . . ?
C037 C01F H01I 109.5 . . ?
C037 C01F H01J 109.5 . . ?
C01C C01G H01K 120.3 . . ?
C01C C01G C01N 119.4(7) . . ?
C01N C01G H01K 120.3 . . ?
C011 C01H C037 119.4(7) . . ?
C029 C01H C011 117.1(7) . . ?
C029 C01H C037 123.5(8) . . ?
N1 C1 Ru1 171.6(6) . . ?
C00O C01J H01L 119.6 . . ?
C00O C01J C02H 120.7(7) . . ?
C02H C01J H01L 119.6 . . ?
C019 C01K P2 120.5(6) . . ?
C02N C01K P2 120.8(6) . . ?
C02N C01K C019 118.5(7) . . ?
C012 C01L H01M 119.5 . . ?
C036 C01L C012 121.0(6) . . ?
C036 C01L H01M 119.5 . . ?
C01Q C01M H01N 119.2 . . ?
C01Q C01M C027 121.5(8) . . ?
C027 C01M H01N 119.2 . . ?
C01A C01N C01G 120.6(7) . . ?
C01A C01N H01O 119.7 . . ?
C01G C01N H01O 119.7 . . ?
Fe1 C01O H01P 125.9 . . ?
C00Y C01O Fe1 70.2(4) . . ?
C00Y C01O H01P 124.9 . . ?
C00Y C01O C01Z 110.1(6) . . ?
C01Z C01O Fe1 70.5(4) . . ?
C01Z C01O H01P 124.9 . . ?
C01M C01Q P1 118.9(6) . . ?
C01M C01Q C02U 118.4(7) . . ?
C02U C01Q P1 122.7(6) . . ?
C00P C01R H01R 119.9 . . ?
C00P C01R C026 120.1(8) . . ?
C026 C01R H01R 119.9 . . ?
C012 C01S H01S 106.7 . . ?
C03D C01S C012 113.6(7) . . ?
C03D C01S H01S 106.7 . . ?
C03D C01S C03H 111.3(9) . . ?
C03H C01S C012 111.2(7) . . ?
C03H C01S H01S 106.7 . . ?
C00P C01T H01T 120.2 . . ?
C024 C01T C00P 119.5(8) . . ?
C024 C01T H01T 120.2 . . ?
C013 C01V H01V 119.4 . . ?
C03E C01V C013 121.2(8) . . ?
C03E C01V H01V 119.4 . . ?
Fe1 C01W H01W 125.1 . . ?
C01Z C01W Fe1 71.0(4) . . ?
C01Z C01W H01W 125.4 . . ?
C025 C01W Fe1 70.1(4) . . ?
C025 C01W H01W 125.4 . . ?
C025 C01W C01Z 109.1(7) . . ?
C00M C01X H01X 119.5 . . ?
C02L C01X C00M 121.0(6) . . ?
C02L C01X H01X 119.5 . . ?
N3 C01Y H01Y 118.4 . . ?
N3 C01Y C02A 123.1(5) . . ?
C02A C01Y H01Y 118.4 . . ?
C01O C01Z Fe1 70.1(4) . . ?
C01O C01Z C01W 106.1(6) . . ?
C01O C01Z C03B 130.1(7) . . ?
C01W C01Z Fe1 69.2(4) . . ?
C01W C01Z C03B 121.9(7) . . ?
C03B C01Z Fe1 137.2(6) . . ?
N4 C020 H020 118.5 . . ?
N4 C020 C02M 123.0(7) . . ?
C02M C020 H020 118.5 . . ?
C018 C021 H021 120.5 . . ?
C018 C021 C030 119.0(9) . . ?
C030 C021 H021 120.5 . . ?
C017 C023 H023 119.4 . . ?
C02W C023 C017 121.1(7) . . ?
C02W C023 H023 119.4 . . ?
C01T C024 H024 119.4 . . ?
C02C C024 C01T 121.1(8) . . ?
C02C C024 H024 119.4 . . ?
Fe1 C025 H025 124.3 . . ?
C00Y C025 Fe1 70.7(4) . . ?
C00Y C025 H025 125.7 . . ?
C01W C025 Fe1 71.0(4) . . ?
C01W C025 C00Y 108.7(6) . . ?
C01W C025 H025 125.7 . . ?
C01R C026 H026 120.4 . . ?
C02C C026 C01R 119.2(8) . . ?
C02C C026 H026 120.4 . . ?
C01M C027 H027 120.0 . . ?
C02T C027 C01M 120.0(8) . . ?
C02T C027 H027 120.0 . . ?
P4 C028 H02A 110.1 . . ?
P4 C028 H02B 110.1 . . ?
C016 C028 P4 108.1(5) . . ?
C016 C028 H02A 110.1 . . ?
C016 C028 H02B 110.1 . . ?
H02A C028 H02B 108.4 . . ?
C01H C029 H029 120.5 . . ?
C01H C029 C02E 119.0(7) . . ?
C02E C029 H029 120.5 . . ?
C012 C02A H02C 119.9 . . ?
C01Y C02A C012 120.1(6) . . ?
C01Y C02A H02C 119.9 . . ?
N6 C02B H02D 118.1 . . ?
N6 C02B C02Y 123.9(7) . . ?
C02Y C02B H02D 118.1 . . ?
C024 C02C C026 120.9(8) . . ?
C024 C02C H02E 119.5 . . ?
C026 C02C H02E 119.5 . . ?
H02F C02D H02G 109.5 . . ?
H02F C02D H02H 109.5 . . ?
H02G C02D H02H 109.5 . . ?
C02F C02D H02F 109.5 . . ?
C02F C02D H02G 109.5 . . ?
C02F C02D H02H 109.5 . . ?
N5 C02E C029 123.9(7) . . ?
N5 C02E H02I 118.1 . . ?
C029 C02E H02I 118.1 . . ?
C017 C02F H02J 106.9 . . ?
C017 C02F C035 109.0(7) . . ?
C02D C02F C017 111.9(6) . . ?
C02D C02F H02J 106.9 . . ?
C02D C02F C035 114.8(7) . . ?
C035 C02F H02J 106.9 . . ?
N4 C02G H02K 119.2 . . ?
N4 C02G C02R 121.6(8) . . ?
C02R C02G H02K 119.2 . . ?
C01J C02H H02L 120.7 . . ?
C02L C02H C01J 118.7(6) . . ?
C02L C02H H02L 120.7 . . ?
Fe2 C02I H02M 124.8 . . ?
C034 C02I Fe2 69.8(5) . . ?
C034 C02I H02M 125.3 . . ?
C039 C02I Fe2 71.6(5) . . ?
C039 C02I H02M 125.3 . . ?
C039 C02I C034 109.3(8) . . ?
C02Q C02J H02N 120.4 . . ?
C02Q C02J C038 119.3(8) . . ?
C038 C02J H02N 120.4 . . ?
C00V C02K H02O 119.1 . . ?
C038 C02K C00V 121.7(8) . . ?
C038 C02K H02O 119.1 . . ?
C01X C02L C02H 121.0(7) . . ?
C01X C02L H02P 119.5 . . ?
C02H C02L H02P 119.5 . . ?
C020 C02M H02Q 119.7 . . ?
C020 C02M C03G 120.6(8) . . ?
C03G C02M H02Q 119.7 . . ?
C01K C02N H02R 119.4 . . ?
C03E C02N C01K 121.2(8) . . ?
C03E C02N H02R 119.4 . . ?
C01B C02O P4 119.1(5) . . ?
C02S C02O P4 123.7(5) . . ?
C02S C02O C01B 117.2(6) . . ?
C00W C02P H02S 119.6 . . ?
C033 C02P C00W 120.8(9) . . ?
C033 C02P H02S 119.6 . . ?
C010 C02Q H02T 119.7 . . ?
C02J C02Q C010 120.6(8) . . ?
C02J C02Q H02T 119.7 . . ?
C02G C02R H02U 119.0 . . ?
C03G C02R C02G 122.0(8) . . ?
C03G C02R H02U 119.0 . . ?
C02O C02S H02V 118.9 . . ?
C02O C02S C032 122.2(7) . . ?
C032 C02S H02V 118.9 . . ?
C027 C02T H02W 120.0 . . ?
C027 C02T C031 120.1(7) . . ?
C031 C02T H02W 120.0 . . ?
C01Q C02U H02X 120.0 . . ?
C031 C02U C01Q 120.0(7) . . ?
C031 C02U H02X 120.0 . . ?
C01D C02V H02Y 119.8 . . ?
C032 C02V C01D 120.4(7) . . ?
C032 C02V H02Y 119.8 . . ?
N6 C02W C023 123.0(7) . . ?
N6 C02W H02Z 118.5 . . ?
C023 C02W H02Z 118.5 . . ?
H02 C02X H 109.5 . . ?
H02 C02X HA 109.5 . . ?
H C02X HA 109.5 . . ?
C037 C02X H02 109.5 . . ?
C037 C02X H 109.5 . . ?
C037 C02X HA 109.5 . . ?
C017 C02Y H1 120.0 . . ?
C02B C02Y C017 120.0(7) . . ?
C02B C02Y H1 120.0 . . ?
P1 C02Z H2 110.2 . . ?
P1 C02Z HB 110.2 . . ?
H2 C02Z HB 108.5 . . ?
C03A C02Z P1 107.7(4) . . ?
C03A C02Z H2 110.2 . . ?
C03A C02Z HB 110.2 . . ?
C021 C030 H030 119.7 . . ?
C033 C030 C021 120.6(9) . . ?
C033 C030 H030 119.7 . . ?
C02T C031 C02U 120.0(7) . . ?
C02T C031 H031 120.0 . . ?
C02U C031 H031 120.0 . . ?
C02S C032 H032 120.3 . . ?
C02V C032 C02S 119.4(8) . . ?
C02V C032 H032 120.3 . . ?
C02P C033 C030 119.5(8) . . ?
C02P C033 H033 120.2 . . ?
C030 C033 H033 120.2 . . ?
C00S C034 Fe2 69.1(4) . . ?
C02I C034 Fe2 71.3(5) . . ?
C02I C034 C00S 106.2(8) . . ?
C02I C034 C3 119.5(12) . . ?
C3 C034 Fe2 136.1(9) . . ?
C3 C034 C00S 132.5(12) . . ?
C02F C035 H03A 109.5 . . ?
C02F C035 H03B 109.5 . . ?
C02F C035 H03C 109.5 . . ?
H03A C035 H03B 109.5 . . ?
H03A C035 H03C 109.5 . . ?
H03B C035 H03C 109.5 . . ?
N3 C036 C01L 122.0(6) . . ?
N3 C036 H036 119.0 . . ?
C01L C036 H036 119.0 . . ?
C01F C037 H037 106.8 . . ?
C01H C037 C01F 109.2(6) . . ?
C01H C037 H037 106.8 . . ?
C02X C037 C01F 113.3(7) . . ?
C02X C037 C01H 113.4(7) . . ?
C02X C037 H037 106.8 . . ?
C02J C038 H038 119.7 . . ?
C02K C038 C02J 120.5(9) . . ?
C02K C038 H038 119.7 . . ?
Fe2 C039 H039 125.5 . . ?
C00T C039 Fe2 69.6(4) . . ?
C00T C039 H039 125.9 . . ?
C02I C039 Fe2 70.6(5) . . ?
C02I C039 C00T 108.3(9) . . ?
C02I C039 H039 125.9 . . ?
P2 C03A H03D 109.5 . . ?
P2 C03A H03E 109.5 . . ?
C02Z C03A P2 110.8(5) . . ?
C02Z C03A H03D 109.5 . . ?
C02Z C03A H03E 109.5 . . ?
H03D C03A H03E 108.1 . . ?
C01Z C03B H03F 109.5 . . ?
C01Z C03B H03G 109.5 . . ?
C01Z C03B H03H 109.5 . . ?
H03F C03B H03G 109.5 . . ?
H03F C03B H03H 109.5 . . ?
H03G C03B H03H 109.5 . . ?
Cl09 C03C H03V 109.2 . . ?
Cl09 C03C H03W 109.2 . . ?
Cl0B C03C Cl09 111.8(4) . . ?
Cl0B C03C H03V 109.2 . . ?
Cl0B C03C H03W 109.2 . . ?
H03V C03C H03W 107.9 . . ?
C01S C03D H03I 109.5 . . ?
C01S C03D H03J 109.5 . . ?
C01S C03D H03K 109.5 . . ?
H03I C03D H03J 109.5 . . ?
H03I C03D H03K 109.5 . . ?
H03J C03D H03K 109.5 . . ?
C01V C03E C02N 119.8(9) . . ?
C01V C03E H03L 120.1 . . ?
C02N C03E H03L 120.1 . . ?
H03M C03F H03N 109.5 . . ?
H03M C03F H03O 109.5 . . ?
H03N C03F H03O 109.5 . . ?
C03J C03F H03M 109.5 . . ?
C03J C03F H03N 109.5 . . ?
C03J C03F H03O 109.5 . . ?
C02M C03G C03J 121.3(10) . . ?
C02R C03G C02M 115.6(8) . . ?
C02R C03G C03J 123.1(10) . . ?
C01S C03H H03P 109.5 . . ?
C01S C03H H03Q 109.5 . . ?
C01S C03H H03R 109.5 . . ?
H03P C03H H03Q 109.5 . . ?
H03P C03H H03R 109.5 . . ?
H03Q C03H H03R 109.5 . . ?
H03S C03I H03T 109.5 . . ?
H03S C03I H03U 109.5 . . ?
H03T C03I H03U 109.5 . . ?
C03J C03I H03S 109.5 . . ?
C03J C03I H03T 109.5 . . ?
C03J C03I H03U 109.5 . . ?
C03G C03J C03F 111.2(8) . . ?
C03I C03J C03F 123.4(11) . . ?
C03I C03J C03G 115.6(12) . . ?
C034 C3 H3A 109.5 . . ?
C034 C3 H3B 109.5 . . ?
C034 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 N4 2.083(6) . ?
Ru1 N5 2.106(5) . ?
Ru1 N3 2.105(5) . ?
Ru1 C2 2.054(6) . ?
Ru1 N6 2.079(6) . ?
Ru1 C1 2.047(6) . ?
Fe2 P3 2.2035(19) . ?
Fe2 P4 2.2076(19) . ?
Fe2 N2 1.946(5) . ?
Fe2 C00S 2.072(7) . ?
Fe2 C00T 2.093(7) . ?
Fe2 C02I 2.100(8) . ?
Fe2 C034 2.080(8) . ?
Fe2 C039 2.112(8) . ?
Fe1 P2 2.171(2) . ?
Fe1 P1 2.2019(18) . ?
Fe1 N1 1.943(5) . ?
Fe1 C00Y 2.105(7) . ?
Fe1 C01O 2.111(6) . ?
Fe1 C01W 2.092(7) . ?
Fe1 C01Z 2.116(7) . ?
Fe1 C025 2.080(7) . ?
P2 C018 1.843(6) . ?
P2 C01K 1.827(7) . ?
P2 C03A 1.864(7) . ?
P3 C00V 1.827(7) . ?
P3 C015 1.828(6) . ?
P3 C016 1.841(7) . ?
P1 C00M 1.824(6) . ?
P1 C01Q 1.825(8) . ?
P1 C02Z 1.838(7) . ?
P4 C00P 1.835(7) . ?
P4 C028 1.843(7) . ?
P4 C02O 1.831(6) . ?
P008 F00C 1.605(5) . ?
P008 F00D 1.593(5) . ?
P008 F00E 1.601(5) . ?
P008 F00H 1.577(5) . ?
P008 F00I 1.601(5) . ?
P008 F00J 1.589(5) . ?
Cl09 C03C 1.772(9) . ?
P00A F00F 1.577(5) . ?
P00A F00G 1.607(5) . ?
P00A F00L 1.576(6) . ?
P00A F01P 1.584(6) . ?
P00A F01U 1.586(7) . ?
P00A F022 1.563(7) . ?
Cl0B C03C 1.744(9) . ?
N1 C1 1.161(8) . ?
C00M C00O 1.394(10) . ?
C00M C01X 1.401(9) . ?
N4 C020 1.340(9) . ?
N4 C02G 1.351(9) . ?
C00O H00O 0.9500 . ?
C00O C01J 1.385(9) . ?
C00P C01R 1.385(10) . ?
C00P C01T 1.408(10) . ?
N5 C01E 1.337(9) . ?
N5 C02E 1.323(9) . ?
N2 C2 1.158(8) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.351(11) . ?
C00S C034 1.465(13) . ?
C00T H00T 0.9500 . ?
C00T C039 1.415(11) . ?
N3 C01Y 1.336(8) . ?
N3 C036 1.356(7) . ?
C00V C010 1.407(10) . ?
C00V C02K 1.394(10) . ?
C00W H00W 0.9500 . ?
C00W C018 1.386(10) . ?
C00W C02P 1.385(10) . ?
C00Y H00Y 0.9500 . ?
C00Y C01O 1.409(9) . ?
C00Y C025 1.449(10) . ?
N6 C02B 1.357(9) . ?
N6 C02W 1.364(9) . ?
C010 H010 0.9500 . ?
C010 C02Q 1.397(11) . ?
C011 H011 0.9500 . ?
C011 C01E 1.384(10) . ?
C011 C01H 1.380(11) . ?
C012 C01L 1.397(11) . ?
C012 C01S 1.545(10) . ?
C012 C02A 1.380(9) . ?
C013 H013 0.9500 . ?
C013 C019 1.396(10) . ?
C013 C01V 1.389(14) . ?
C014 H014 0.9500 . ?
C014 C015 1.389(10) . ?
C014 C01A 1.382(9) . ?
C015 C01C 1.402(10) . ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
C016 C028 1.535(9) . ?
C017 C023 1.411(11) . ?
C017 C02F 1.516(11) . ?
C017 C02Y 1.405(11) . ?
C018 C021 1.371(11) . ?
C019 H019 0.9500 . ?
C019 C01K 1.400(10) . ?
C01A H01C 0.9500 . ?
C01A C01N 1.377(12) . ?
C01B H01D 0.9500 . ?
C01B C01D 1.405(9) . ?
C01B C02O 1.406(10) . ?
C01C H01E 0.9500 . ?
C01C C01G 1.390(9) . ?
C01D H01F 0.9500 . ?
C01D C02V 1.379(13) . ?
C01E H01G 0.9500 . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01F H01J 0.9800 . ?
C01F C037 1.532(10) . ?
C01G H01K 0.9500 . ?
C01G C01N 1.391(11) . ?
C01H C029 1.378(12) . ?
C01H C037 1.530(10) . ?
C01J H01L 0.9500 . ?
C01J C02H 1.387(10) . ?
C01K C02N 1.383(12) . ?
C01L H01M 0.9500 . ?
C01L C036 1.360(10) . ?
C01M H01N 0.9500 . ?
C01M C01Q 1.369(10) . ?
C01M C027 1.391(11) . ?
C01N H01O 0.9500 . ?
C01O H01P 0.9500 . ?
C01O C01Z 1.422(10) . ?
C01Q C02U 1.409(10) . ?
C01R H01R 0.9500 . ?
C01R C026 1.401(10) . ?
C01S H01S 1.0000 . ?
C01S C03D 1.483(13) . ?
C01S C03H 1.512(12) . ?
C01T H01T 0.9500 . ?
C01T C024 1.377(11) . ?
C01V H01V 0.9500 . ?
C01V C03E 1.371(14) . ?
C01W H01W 0.9500 . ?
C01W C01Z 1.433(10) . ?
C01W C025 1.389(11) . ?
C01X H01X 0.9500 . ?
C01X C02L 1.377(8) . ?
C01Y H01Y 0.9500 . ?
C01Y C02A 1.375(9) . ?
C01Z C03B 1.482(13) . ?
C020 H020 0.9500 . ?
C020 C02M 1.383(11) . ?
C021 H021 0.9500 . ?
C021 C030 1.412(12) . ?
C023 H023 0.9500 . ?
C023 C02W 1.389(10) . ?
C024 H024 0.9500 . ?
C024 C02C 1.351(13) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02C 1.382(14) . ?
C027 H027 0.9500 . ?
C027 C02T 1.364(12) . ?
C028 H02A 0.9900 . ?
C028 H02B 0.9900 . ?
C029 H029 0.9500 . ?
C029 C02E 1.397(9) . ?
C02A H02C 0.9500 . ?
C02B H02D 0.9500 . ?
C02B C02Y 1.399(11) . ?
C02C H02E 0.9500 . ?
C02D H02F 0.9800 . ?
C02D H02G 0.9800 . ?
C02D H02H 0.9800 . ?
C02D C02F 1.471(11) . ?
C02E H02I 0.9500 . ?
C02F H02J 1.0000 . ?
C02F C035 1.517(10) . ?
C02G H02K 0.9500 . ?
C02G C02R 1.394(11) . ?
C02H H02L 0.9500 . ?
C02H C02L 1.378(11) . ?
C02I H02M 0.9500 . ?
C02I C034 1.391(15) . ?
C02I C039 1.362(14) . ?
C02J H02N 0.9500 . ?
C02J C02Q 1.375(14) . ?
C02J C038 1.393(14) . ?
C02K H02O 0.9500 . ?
C02K C038 1.362(11) . ?
C02L H02P 0.9500 . ?
C02M H02Q 0.9500 . ?
C02M C03G 1.397(12) . ?
C02N H02R 0.9500 . ?
C02N C03E 1.380(12) . ?
C02O C02S 1.375(10) . ?
C02P H02S 0.9500 . ?
C02P C033 1.369(14) . ?
C02Q H02T 0.9500 . ?
C02R H02U 0.9500 . ?
C02R C03G 1.368(13) . ?
C02S H02V 0.9500 . ?
C02S C032 1.410(10) . ?
C02T H02W 0.9500 . ?
C02T C031 1.388(12) . ?
C02U H02X 0.9500 . ?
C02U C031 1.389(11) . ?
C02V H02Y 0.9500 . ?
C02V C032 1.365(12) . ?
C02W H02Z 0.9500 . ?
C02X H02 0.9800 . ?
C02X H 0.9800 . ?
C02X HA 0.9800 . ?
C02X C037 1.481(13) . ?
C02Y H1 0.9500 . ?
C02Z H2 0.9900 . ?
C02Z HB 0.9900 . ?
C02Z C03A 1.533(10) . ?
C030 H030 0.9500 . ?
C030 C033 1.372(15) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C034 C3 1.444(18) . ?
C035 H03A 0.9800 . ?
C035 H03B 0.9800 . ?
C035 H03C 0.9800 . ?
C036 H036 0.9500 . ?
C037 H037 1.0000 . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C03A H03D 0.9900 . ?
C03A H03E 0.9900 . ?
C03B H03F 0.9800 . ?
C03B H03G 0.9800 . ?
C03B H03H 0.9800 . ?
C03C H03V 0.9900 . ?
C03C H03W 0.9900 . ?
C03D H03I 0.9800 . ?
C03D H03J 0.9800 . ?
C03D H03K 0.9800 . ?
C03E H03L 0.9500 . ?
C03F H03M 0.9800 . ?
C03F H03N 0.9800 . ?
C03F H03O 0.9800 . ?
C03F C03J 1.523(13) . ?
C03G C03J 1.507(13) . ?
C03H H03P 0.9800 . ?
C03H H03Q 0.9800 . ?
C03H H03R 0.9800 . ?
C03I H03S 0.9800 . ?
C03I H03T 0.9800 . ?
C03I H03U 0.9800 . ?
C03I C03J 1.266(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N4 C020 C02M -172.4(6) . . . . ?
Ru1 N4 C02G C02R 172.3(6) . . . . ?
Ru1 N5 C01E C011 177.4(6) . . . . ?
Ru1 N5 C02E C029 -179.1(5) . . . . ?
Ru1 N3 C01Y C02A 175.0(5) . . . . ?
Ru1 N3 C036 C01L -175.6(6) . . . . ?
Ru1 N6 C02B C02Y -175.4(6) . . . . ?
Ru1 N6 C02W C023 173.7(5) . . . . ?
Fe2 P3 C00V C010 76.6(6) . . . . ?
Fe2 P3 C00V C02K -98.5(6) . . . . ?
Fe2 P3 C015 C014 -163.9(5) . . . . ?
Fe2 P3 C015 C01C 19.7(7) . . . . ?
Fe2 P3 C016 C028 15.8(5) . . . . ?
Fe2 P4 C00P C01R -4.2(6) . . . . ?
Fe2 P4 C00P C01T 174.4(5) . . . . ?
Fe2 P4 C028 C016 48.4(5) . . . . ?
Fe2 P4 C02O C01B 68.4(6) . . . . ?
Fe2 P4 C02O C02S -113.6(6) . . . . ?
Fe2 C00S C00T C039 60.7(6) . . . . ?
Fe2 C00S C034 C02I -62.1(6) . . . . ?
Fe2 C00S C034 C3 134.1(14) . . . . ?
Fe2 C00T C039 C02I 60.3(6) . . . . ?
Fe2 C02I C034 C00S 60.6(5) . . . . ?
Fe2 C02I C034 C3 -133.1(11) . . . . ?
Fe2 C02I C039 C00T -59.6(6) . . . . ?
Fe1 P2 C018 C00W -4.9(7) . . . . ?
Fe1 P2 C018 C021 178.9(6) . . . . ?
Fe1 P2 C01K C019 -81.8(6) . . . . ?
Fe1 P2 C01K C02N 92.7(7) . . . . ?
Fe1 P2 C03A C02Z -4.2(5) . . . . ?
Fe1 P1 C00M C00O 137.2(5) . . . . ?
Fe1 P1 C00M C01X -42.3(6) . . . . ?
Fe1 P1 C01Q C01M 64.5(6) . . . . ?
Fe1 P1 C01Q C02U -112.6(6) . . . . ?
Fe1 P1 C02Z C03A -50.8(4) . . . . ?
Fe1 C00Y C01O C01Z -59.4(5) . . . . ?
Fe1 C00Y C025 C01W 61.1(5) . . . . ?
Fe1 C01O C01Z C01W -60.2(5) . . . . ?
Fe1 C01O C01Z C03B 135.7(9) . . . . ?
Fe1 C01W C01Z C01O 60.8(5) . . . . ?
Fe1 C01W C01Z C03B -133.5(8) . . . . ?
Fe1 C01W C025 C00Y -60.9(5) . . . . ?
P2 C018 C021 C030 176.0(8) . . . . ?
P2 C01K C02N C03E -174.9(7) . . . . ?
P3 C00V C010 C02Q -175.4(6) . . . . ?
P3 C00V C02K C038 174.3(7) . . . . ?
P3 C015 C01C C01G 175.3(6) . . . . ?
P3 C016 C028 P4 -39.9(5) . . . . ?
P1 C00M C00O C01J -178.2(5) . . . . ?
P1 C00M C01X C02L 178.5(6) . . . . ?
P1 C01Q C02U C031 176.5(6) . . . . ?
P1 C02Z C03A P2 34.3(5) . . . . ?
P4 C00P C01R C026 179.5(5) . . . . ?
P4 C00P C01T C024 -178.9(6) . . . . ?
P4 C02O C02S C032 179.9(6) . . . . ?
C00M P1 C01Q C01M -70.6(7) . . . . ?
C00M P1 C01Q C02U 112.4(6) . . . . ?
C00M P1 C02Z C03A 76.0(5) . . . . ?
C00M C00O C01J C02H 0.6(11) . . . . ?
C00M C01X C02L C02H -1.2(11) . . . . ?
N4 C020 C02M C03G 0.1(12) . . . . ?
N4 C02G C02R C03G 0.3(14) . . . . ?
C00O C00M C01X C02L -1.0(11) . . . . ?
C00O C01J C02H C02L -2.8(11) . . . . ?
C00P P4 C028 C016 175.2(4) . . . . ?
C00P P4 C02O C01B -65.9(6) . . . . ?
C00P P4 C02O C02S 112.1(7) . . . . ?
C00P C01R C026 C02C -0.5(11) . . . . ?
C00P C01T C024 C02C -0.7(12) . . . . ?
C00S C00T C039 Fe2 -60.2(6) . . . . ?
C00S C00T C039 C02I 0.1(9) . . . . ?
C00T C00S C034 Fe2 62.5(5) . . . . ?
C00T C00S C034 C02I 0.4(9) . . . . ?
C00T C00S C034 C3 -163.3(13) . . . . ?
N3 C01Y C02A C012 2.2(10) . . . . ?
C00V P3 C015 C014 68.7(7) . . . . ?
C00V P3 C015 C01C -107.8(6) . . . . ?
C00V P3 C016 C028 142.0(5) . . . . ?
C00V C010 C02Q C02J 0.5(12) . . . . ?
C00V C02K C038 C02J 1.7(13) . . . . ?
C00W C018 C021 C030 -0.1(13) . . . . ?
C00W C02P C033 C030 -2.1(14) . . . . ?
C00Y C01O C01Z Fe1 59.2(5) . . . . ?
C00Y C01O C01Z C01W -1.0(8) . . . . ?
C00Y C01O C01Z C03B -165.1(9) . . . . ?
N6 C02B C02Y C017 2.4(13) . . . . ?
C010 C00V C02K C038 -0.9(12) . . . . ?
C011 C01H C029 C02E -1.9(12) . . . . ?
C011 C01H C037 C01F -82.9(10) . . . . ?
C011 C01H C037 C02X 149.7(8) . . . . ?
C012 C01L C036 N3 -1.1(13) . . . . ?
C013 C019 C01K P2 175.7(6) . . . . ?
C013 C019 C01K C02N 1.0(11) . . . . ?
C013 C01V C03E C02N 2.5(15) . . . . ?
C014 C015 C01C C01G -1.2(11) . . . . ?
C014 C01A C01N C01G 1.0(12) . . . . ?
C015 P3 C00V C010 -153.8(6) . . . . ?
C015 P3 C00V C02K 31.1(7) . . . . ?
C015 P3 C016 C028 -113.9(5) . . . . ?
C015 C014 C01A C01N -1.8(12) . . . . ?
C015 C01C C01G C01N 0.4(11) . . . . ?
C016 P3 C00V C010 -46.2(7) . . . . ?
C016 P3 C00V C02K 138.7(6) . . . . ?
C016 P3 C015 C014 -39.4(7) . . . . ?
C016 P3 C015 C01C 144.1(6) . . . . ?
C017 C023 C02W N6 0.9(10) . . . . ?
C018 P2 C01K C019 149.3(6) . . . . ?
C018 P2 C01K C02N -36.1(7) . . . . ?
C018 P2 C03A C02Z 123.8(4) . . . . ?
C018 C00W C02P C033 1.4(12) . . . . ?
C018 C021 C030 C033 -0.5(15) . . . . ?
C019 C013 C01V C03E -1.8(14) . . . . ?
C019 C01K C02N C03E -0.3(13) . . . . ?
C01A C014 C015 P3 -174.5(6) . . . . ?
C01A C014 C015 C01C 1.9(11) . . . . ?
C01B C01D C02V C032 -1.3(13) . . . . ?
C01B C02O C02S C032 -2.1(11) . . . . ?
C01C C01G C01N C01A -0.3(12) . . . . ?
C01D C01B C02O P4 179.5(6) . . . . ?
C01D C01B C02O C02S 1.4(11) . . . . ?
C01D C02V C032 C02S 0.6(13) . . . . ?
C01E N5 C02E C029 0.9(10) . . . . ?
C01E C011 C01H C029 0.3(12) . . . . ?
C01E C011 C01H C037 178.6(7) . . . . ?
C01H C011 C01E N5 2.0(12) . . . . ?
C01H C029 C02E N5 1.4(11) . . . . ?
C01J C02H C02L C01X 3.1(11) . . . . ?
C01K P2 C018 C00W 123.8(6) . . . . ?
C01K P2 C018 C021 -52.3(7) . . . . ?
C01K P2 C03A C02Z -132.2(4) . . . . ?
C01K C02N C03E C01V -1.5(15) . . . . ?
C01L C012 C01S C03D -175.0(10) . . . . ?
C01L C012 C01S C03H -48.5(12) . . . . ?
C01L C012 C02A C01Y -0.5(11) . . . . ?
C01M C01Q C02U C031 -0.6(11) . . . . ?
C01M C027 C02T C031 1.1(13) . . . . ?
C01O C00Y C025 Fe1 -61.3(5) . . . . ?
C01O C00Y C025 C01W -0.2(8) . . . . ?
C01Q P1 C00M C00O -89.1(6) . . . . ?
C01Q P1 C00M C01X 91.5(6) . . . . ?
C01Q P1 C02Z C03A -176.6(4) . . . . ?
C01Q C01M C027 C02T 0.8(13) . . . . ?
C01Q C02U C031 C02T 2.5(12) . . . . ?
C01R C00P C01T C024 -0.2(11) . . . . ?
C01R C026 C02C C024 -0.4(13) . . . . ?
C01S C012 C01L C036 -178.0(8) . . . . ?
C01S C012 C02A C01Y 177.4(7) . . . . ?
C01T C00P C01R C026 0.8(10) . . . . ?
C01T C024 C02C C026 1.0(14) . . . . ?
C01V C013 C019 C01K 0.0(12) . . . . ?
C01X C00M C00O C01J 1.3(11) . . . . ?
C01Y N3 C036 C01L 2.7(11) . . . . ?
C01Z C01W C025 Fe1 60.5(5) . . . . ?
C01Z C01W C025 C00Y -0.4(8) . . . . ?
C020 N4 C02G C02R -0.7(11) . . . . ?
C020 C02M C03G C02R -0.4(13) . . . . ?
C020 C02M C03G C03J 178.1(8) . . . . ?
C021 C030 C033 C02P 1.6(16) . . . . ?
C023 C017 C02F C02D 38.7(10) . . . . ?
C023 C017 C02F C035 -89.4(9) . . . . ?
C023 C017 C02Y C02B -4.9(12) . . . . ?
C025 C00Y C01O Fe1 60.1(4) . . . . ?
C025 C00Y C01O C01Z 0.7(7) . . . . ?
C025 C01W C01Z Fe1 -60.0(5) . . . . ?
C025 C01W C01Z C01O 0.8(8) . . . . ?
C025 C01W C01Z C03B 166.5(7) . . . . ?
C027 C01M C01Q P1 -178.2(6) . . . . ?
C027 C01M C01Q C02U -1.0(12) . . . . ?
C027 C02T C031 C02U -2.7(13) . . . . ?
C028 P4 C00P C01R -121.6(6) . . . . ?
C028 P4 C00P C01T 57.0(6) . . . . ?
C028 P4 C02O C01B -171.9(6) . . . . ?
C028 P4 C02O C02S 6.1(7) . . . . ?
C029 C01H C037 C01F 95.3(10) . . . . ?
C029 C01H C037 C02X -32.0(12) . . . . ?
C02A C012 C01L C036 0.0(12) . . . . ?
C02A C012 C01S C03D 7.2(13) . . . . ?
C02A C012 C01S C03H 133.7(9) . . . . ?
C02B N6 C02W C023 -3.5(9) . . . . ?
C02E N5 C01E C011 -2.6(10) . . . . ?
C02F C017 C023 C02W 179.9(7) . . . . ?
C02F C017 C02Y C02B 178.4(7) . . . . ?
C02G N4 C020 C02M 0.5(10) . . . . ?
C02G C02R C03G C02M 0.2(14) . . . . ?
C02G C02R C03G C03J -178.2(9) . . . . ?
C02K C00V C010 C02Q -0.2(11) . . . . ?
C02M C03G C03J C03F -113.4(12) . . . . ?
C02M C03G C03J C03I 99.4(18) . . . . ?
C02O P4 C00P C01R 130.8(6) . . . . ?
C02O P4 C00P C01T -50.6(6) . . . . ?
C02O P4 C028 C016 -81.0(5) . . . . ?
C02O C01B C01D C02V 0.3(12) . . . . ?
C02O C02S C032 C02V 1.1(12) . . . . ?
C02P C00W C018 P2 -176.4(6) . . . . ?
C02P C00W C018 C021 -0.3(11) . . . . ?
C02Q C02J C038 C02K -1.4(13) . . . . ?
C02R C03G C03J C03F 65.0(15) . . . . ?
C02R C03G C03J C03I -82.2(19) . . . . ?
C02W N6 C02B C02Y 1.9(11) . . . . ?
C02Y C017 C023 C02W 3.4(11) . . . . ?
C02Y C017 C02F C02D -144.9(8) . . . . ?
C02Y C017 C02F C035 87.0(9) . . . . ?
C02Z P1 C00M C00O 21.1(7) . . . . ?
C02Z P1 C00M C01X -158.3(6) . . . . ?
C02Z P1 C01Q C01M -178.4(6) . . . . ?
C02Z P1 C01Q C02U 4.5(7) . . . . ?
C034 C00S C00T Fe2 -61.0(5) . . . . ?
C034 C00S C00T C039 -0.3(9) . . . . ?
C034 C02I C039 Fe2 59.9(6) . . . . ?
C034 C02I C039 C00T 0.2(10) . . . . ?
C036 N3 C01Y C02A -3.2(10) . . . . ?
C037 C01H C029 C02E 179.9(7) . . . . ?
C038 C02J C02Q C010 0.3(12) . . . . ?
C039 C02I C034 Fe2 -61.0(6) . . . . ?
C039 C02I C034 C00S -0.4(10) . . . . ?
C039 C02I C034 C3 165.9(11) . . . . ?
C03A P2 C018 C00W -127.8(6) . . . . ?
C03A P2 C018 C021 56.1(7) . . . . ?
C03A P2 C01K C019 41.0(6) . . . . ?
C03A P2 C01K C02N -144.5(7) . . . . ?
