#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:05:10 +0300 (Fri, 05 May 2023) $
#$Revision: 283411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062370.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_7062370
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         'C106 H122 Fe2 N6 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C106 H122 F24 Fe2 N6 P8 Ru'
_chemical_formula_weight         2396.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                106.982(2)
_cell_angle_beta                 101.5990(10)
_cell_angle_gamma                101.3990(10)
_cell_formula_units_Z            1
_cell_length_a                   12.48220(10)
_cell_length_b                   14.6612(3)
_cell_length_c                   17.9543(3)
_cell_measurement_reflns_used    22729
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.0570
_cell_measurement_theta_min      2.3500
_cell_volume                     2960.78(9)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -28.00   0.50    0.05    --  -77.99 125.00 -60.00  160
  2  ω    -95.00 -60.00   0.50    0.05    --  -77.99 125.00 120.00   70
  3  ω     73.00  99.00   0.50    0.05    --   76.11  38.00-180.00   52
  4  ω    103.00 153.00   0.50    0.05    --   76.11  38.00-180.00  100
  5  ω     93.00 121.00   0.50    0.05    --   76.11 106.00 132.00   56
  6  ω    -95.00 -69.00   0.50    0.05    --  -77.99 106.00 132.00   52
  7  ω    -92.00 -66.00   0.50    0.05    --  -77.99  57.00 -30.00   52
  8  ω    -12.00  40.00   0.50    0.05    --   -0.94  57.00  90.00  104
  9  ω     48.00  73.00   0.50    0.05    --   -0.94  57.00  90.00   50
 10  ω    -29.00  -4.00   0.50    0.05    --  -77.99  57.00 -30.00   50
 11  ω    -18.00  73.00   0.50    0.05    --   -0.94  57.00   0.00  182
 12  ω     22.00 110.00   0.50    0.05    --   76.11-125.00-120.00  176
 13  ω     31.00  99.00   0.50    0.05    --   76.11-106.00  34.00  136
 14  ω      4.00  96.00   0.50    0.05    --   76.11 -57.00-150.00  184
 15  ω      4.00  66.00   0.50    0.05    --   76.11 -38.00-150.00  124
 16  ω      2.00 104.00   0.50    0.05    --   76.11 -77.00  30.00  204
 17  ω     34.00  71.00   0.50    0.05    --   76.11 -38.00-120.00   74
 18  ω      7.00  34.00   0.50    0.05    --   76.11 -38.00  30.00   54
 19  ω      0.00  63.00   0.50    0.05    --   76.11 -38.00 120.00  126
 20  ω     -1.00  71.00   0.50    0.05    --   76.11 -38.00  60.00  144
 21  ω     31.00  57.00   0.50    0.05    --   76.11 -38.00 -90.00   52
 22  ω   -149.00 -61.00   0.50    0.05    --  -77.99 -19.00  60.00  176
 23  ω   -145.00-120.00   0.50    0.05    --  -77.99-106.00  34.00   50
 24  ω   -128.00-103.00   0.50    0.05    --  -77.99 -99.00 -90.00   50
 25  ω      1.00  34.00   0.50    0.05    --   -0.94 -99.00-120.00   66
 26  ω     -5.00  30.00   0.50    0.05    --   -0.94 -99.00-150.00   70
;
_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      -0.0051867000
_diffrn_orient_matrix_UB_12      -0.0881572000
_diffrn_orient_matrix_UB_13      0.0089737000
_diffrn_orient_matrix_UB_21      0.0039885000
_diffrn_orient_matrix_UB_22      0.0401710000
_diffrn_orient_matrix_UB_23      0.0780987000
_diffrn_orient_matrix_UB_31      -0.1136833000
_diffrn_orient_matrix_UB_32      -0.0217851000
_diffrn_orient_matrix_UB_33      -0.0201043000
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35853
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.114
_diffrn_reflns_theta_min         2.327
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35009
_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            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         13050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+2.5374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11430
_reflns_number_total             13050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj06104j2.cif
_cod_data_source_block           a_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7062365--7062373.cif.'
_cod_database_code               7062370
_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   0.702
_shelx_estimated_absorpt_t_min   0.570
_reflns_odcompleteness_completeness 99.99
_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:
 C01O(H01W), C01W(H5)
2.b Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C01G(H01J,H01K)
2.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C013(H013),
 C014(H014), C019(H019), C01A(H01C), C01C(H01D), C01D(H01E), C01E(H01F),
 C01I(H01O), C01K(H01S), C01L(H01T), C01M(H01U), C01N(H01V), C01Q(H01Z),
 C01S(H1), C01T(H2), C01U(H3), C01V(H4), C01X(H6), C01Y(H7), C01Z(H8),
 C020(H020), C021(H021), C024(H024)
2.d Idealised Me refined as rotating group:
 C01F(H01G,H01H,H01I), C01H(H01L,H01M,H01N), C01J(H01P,H01Q,H01R), C01P(H01X,
 H01Y,H), C01R(H01,HA,HB), C022(H02A,H02B,H02C), C023(H02D,H02E,H02F),
 C025(H02G,H02H,H02I), C026(H02J,H02K,H02L)
;
_platon_squeeze_void_probe_radius 1.20
_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 2.110
_oxdiff_exptl_absorpt_empirical_full_min 0.512
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 0.500000 0.500000 0.000000 0.01375(6) Uani 1 2 d S . P . .
Fe1 Fe 0.53555(3) 0.77362(2) 0.26444(2) 0.01557(8) Uani 1 1 d . . . . .
P2 P 0.56442(5) 0.66325(4) 0.32982(3) 0.01870(12) Uani 1 1 d . . . . .
P1 P 0.73115(5) 0.83089(4) 0.30840(3) 0.02079(12) Uani 1 1 d . . . . .
P005 P 1.00230(5) 0.58098(5) 0.28065(4) 0.03069(15) Uani 1 1 d . . . . .
P006 P 0.26750(6) 1.05108(5) 0.14901(5) 0.03673(17) Uani 1 1 d . . . . .
F009 F 0.96475(14) 0.61830(14) 0.36153(10) 0.0398(4) Uani 1 1 d . . . . .
F00A F 1.03312(14) 0.69326(12) 0.28071(10) 0.0394(4) Uani 1 1 d . . . . .
F00C F 1.04169(15) 0.54532(14) 0.20072(11) 0.0488(5) Uani 1 1 d . . . . .
F00D F 0.87661(13) 0.56306(13) 0.22721(10) 0.0400(4) Uani 1 1 d . . . . .
F00E F 1.12931(14) 0.60119(15) 0.33403(12) 0.0489(5) Uani 1 1 d . . . . .
F00F F 0.18935(16) 1.09690(14) 0.20107(14) 0.0535(5) Uani 1 1 d . . . . .
F00G F 0.37691(16) 1.13510(13) 0.21122(12) 0.0477(4) Uani 1 1 d . . . . .
F00H F 0.25252(16) 1.12227(16) 0.09767(13) 0.0542(5) Uani 1 1 d . . . . .
F00I F 0.97159(17) 0.47008(14) 0.28006(14) 0.0555(5) Uani 1 1 d . . . . .
N2 N 0.67140(15) 0.55822(13) 0.00196(11) 0.0157(3) Uani 1 1 d . . . . .
F00K F 0.34884(16) 1.00727(14) 0.09843(14) 0.0576(6) Uani 1 1 d . . . . .
N1 N 0.53442(15) 0.67015(14) 0.16831(11) 0.0165(4) Uani 1 1 d . . . . .
N3 N 0.54565(16) 0.39728(14) 0.05356(11) 0.0170(4) Uani 1 1 d . . . . .
F00O F 0.2857(2) 0.98234(17) 0.20231(18) 0.0734(7) Uani 1 1 d . . . . .
F00P F 0.16045(18) 0.96720(18) 0.08858(17) 0.0797(8) Uani 1 1 d . . . . .
C00Q C 0.4025(2) 0.82161(17) 0.31760(14) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.52407(17) 0.60676(16) 0.10850(13) 0.0154(4) Uani 1 1 d . . . . .
C00S C 0.4991(2) 0.23836(17) 0.07045(14) 0.0217(5) Uani 1 1 d . . . . .
H00S H 0.443756 0.177450 0.057969 0.026 Uiso 1 1 calc R U . . .
C00T C 0.6074(2) 0.25612(18) 0.12064(15) 0.0244(5) Uani 1 1 d . . . . .
C00U C 0.70389(19) 0.54337(17) -0.06705(13) 0.0191(4) Uani 1 1 d . . . . .
H00U H 0.649247 0.502689 -0.116837 0.023 Uiso 1 1 calc R U . . .
C00V C 0.8956(2) 0.6452(2) 0.00241(15) 0.0269(5) Uani 1 1 d . . . . .
C00W C 0.65025(19) 0.41366(17) 0.10201(14) 0.0205(4) Uani 1 1 d . . . . .
H00W H 0.704462 0.475003 0.113754 0.025 Uiso 1 1 calc R U . . .
C00X C 0.5859(2) 0.6930(2) 0.43881(14) 0.0259(5) Uani 1 1 d . . . . .
C00Y C 0.47172(19) 0.30857(16) 0.03871(13) 0.0190(4) Uani 1 1 d . . . . .
H00Y H 0.397113 0.293968 0.004665 0.023 Uiso 1 1 calc R U . . .
C00Z C 0.8631(2) 0.65845(18) 0.07332(14) 0.0227(5) Uani 1 1 d . . . . .
H00Z H 0.916966 0.697168 0.123945 0.027 Uiso 1 1 calc R U . . .
C010 C 0.4600(2) 0.54282(17) 0.29068(14) 0.0212(5) Uani 1 1 d . . . . .
C011 C 0.4942(2) 0.90465(17) 0.32968(14) 0.0211(5) Uani 1 1 d . . . . .
C012 C 0.6976(2) 0.63868(19) 0.31306(15) 0.0233(5) Uani 1 1 d . . . . .
H01A H 0.722364 0.597553 0.344503 0.028 Uiso 1 1 calc R U . . .
H01B H 0.686056 0.602007 0.254931 0.028 Uiso 1 1 calc R U . . .
C013 C 0.75326(19) 0.61587(17) 0.07085(14) 0.0196(4) Uani 1 1 d . . . . .
H013 H 0.733718 0.627711 0.120633 0.024 Uiso 1 1 calc R U . . .
C014 C 0.6029(2) 0.7886(2) 0.48971(16) 0.0325(6) Uani 1 1 d . . . . .
H014 H 0.602340 0.840480 0.468126 0.039 Uiso 1 1 calc R U . . .
C015 C 0.35736(19) 0.77019(17) 0.23312(14) 0.0202(4) Uani 1 1 d . . . . .
C016 C 0.4183(2) 0.82291(17) 0.19197(14) 0.0207(5) Uani 1 1 d . . . . .
C017 C 0.5024(2) 0.90618(17) 0.25142(14) 0.0224(5) Uani 1 1 d . . . . .
C018 C 0.7979(2) 0.85359(18) 0.23170(15) 0.0240(5) Uani 1 1 d . . . . .
C019 C 0.7356(2) 0.85553(17) 0.15895(15) 0.0230(5) Uani 1 1 d . . . . .
H019 H 0.654836 0.835965 0.144796 0.028 Uiso 1 1 calc R U . . .
C01A C 0.3535(2) 0.53745(18) 0.30466(15) 0.0256(5) Uani 1 1 d . . . . .
H01C H 0.336108 0.596446 0.331738 0.031 Uiso 1 1 calc R U . . .
C01B C 0.8014(2) 0.9462(2) 0.39379(16) 0.0330(6) Uani 1 1 d . . . . .
C01C C 0.6834(2) 0.34668(19) 0.13561(15) 0.0247(5) Uani 1 1 d . . . . .
H01D H 0.758583 0.362658 0.169156 0.030 Uiso 1 1 calc R U . . .
C01D C 0.8125(2) 0.58436(19) -0.06887(15) 0.0257(5) Uani 1 1 d . . . . .
H01E H 0.830802 0.570954 -0.119154 0.031 Uiso 1 1 calc R U . . .
C01E C 0.4844(2) 0.45546(18) 0.25163(15) 0.0259(5) Uani 1 1 d . . . . .
H01F H 0.556507 0.457831 0.241379 0.031 Uiso 1 1 calc R U . . .
C01F C 0.3495(2) 0.80387(19) 0.38187(15) 0.0261(5) Uani 1 1 d . . . . .
H01G H 0.287191 0.742592 0.358014 0.039 Uiso 1 1 calc R U . . .
H01H H 0.319759 0.859670 0.404718 0.039 Uiso 1 1 calc R U . . .
H01I H 0.406893 0.797766 0.424852 0.039 Uiso 1 1 calc R U . . .
C01G C 0.7885(2) 0.7374(2) 0.33998(16) 0.0280(5) Uani 1 1 d . . . . .
H01J H 0.852066 0.726903 0.316309 0.034 Uiso 1 1 calc R U . . .
H01K H 0.818857 0.762331 0.399707 0.034 Uiso 1 1 calc R U . . .
C01H C 0.5514(2) 0.98930(18) 0.40711(15) 0.0289(5) Uani 1 1 d . . . . .
H01L H 0.554836 0.965148 0.452762 0.043 Uiso 1 1 calc R U . . .
H01M H 0.508221 1.038784 0.412518 0.043 Uiso 1 1 calc R U . . .
H01N H 0.628652 1.019559 0.406912 0.043 Uiso 1 1 calc R U . . .
C01I C 0.2973(2) 0.36043(19) 0.24052(15) 0.0292(5) Uani 1 1 d . . . . .
H01O H 0.241824 0.298344 0.222709 0.035 Uiso 1 1 calc R U . . .
C01J C 0.5689(3) 0.99282(19) 0.23720(17) 0.0321(6) Uani 1 1 d . . . . .
H01P H 0.643808 1.019636 0.276957 0.048 Uiso 1 1 calc R U . . .
H01Q H 0.528280 1.044127 0.242874 0.048 Uiso 1 1 calc R U . . .
H01R H 0.578371 0.971608 0.182418 0.048 Uiso 1 1 calc R U . . .
C01K C 0.2725(2) 0.44673(19) 0.27940(16) 0.0289(5) Uani 1 1 d . . . . .
H01S H 0.199888 0.443985 0.288853 0.035 Uiso 1 1 calc R U . . .
C01L C 0.8325(3) 1.0357(2) 0.3803(2) 0.0471(8) Uani 1 1 d . . . . .
H01T H 0.824325 1.035749 0.326523 0.057 Uiso 1 1 calc R U . . .
C01M C 0.4037(2) 0.36512(19) 0.22774(15) 0.0301(6) Uani 1 1 d . . . . .
H01U H 0.421586 0.305717 0.202284 0.036 Uiso 1 1 calc R U . . .
C01N C 0.7910(2) 0.88604(19) 0.10670(17) 0.0304(6) Uani 1 1 d . . . . .
H01V H 0.748019 0.887098 0.057023 0.036 Uiso 1 1 calc R U . . .
C01O C 0.6394(2) 0.1820(2) 0.1573(2) 0.0392(7) Uani 1 1 d . . . . .
H01W H 0.569256 0.127449 0.145466 0.047 Uiso 1 1 calc R U . . .
C01P C 0.3891(2) 0.7988(2) 0.10237(15) 0.0276(5) Uani 1 1 d . . . . .
H01X H 0.453196 0.833083 0.087988 0.041 Uiso 1 1 calc R U . . .
H01Y H 0.321838 0.820300 0.084776 0.041 Uiso 1 1 calc R U . . .
H H 0.373009 0.727020 0.075504 0.041 Uiso 1 1 calc R U . . .
C01Q C 0.8178(2) 0.9479(3) 0.47320(18) 0.0464(8) Uani 1 1 d . . . . .
H01Z H 0.799576 0.887502 0.483501 0.056 Uiso 1 1 calc R U . . .
C01R C 0.2562(2) 0.68283(19) 0.19216(15) 0.0263(5) Uani 1 1 d . . . . .
H01 H 0.263650 0.643999 0.139783 0.040 Uiso 1 1 calc R U . . .
HA H 0.187407 0.705439 0.183565 0.040 Uiso 1 1 calc R U . . .
HB H 0.250943 0.641503 0.226155 0.040 Uiso 1 1 calc R U . . .
C01S C 0.9714(2) 0.9104(2) 0.19841(18) 0.0375(7) Uani 1 1 d . . . . .
H1 H 1.052129 0.928570 0.211705 0.045 Uiso 1 1 calc R U . . .
C01T C 0.9169(2) 0.8795(2) 0.25038(17) 0.0325(6) Uani 1 1 d . . . . .
H2 H 0.960360 0.875839 0.298835 0.039 Uiso 1 1 calc R U . . .
C01U C 0.5878(3) 0.6174(2) 0.47148(17) 0.0396(7) Uani 1 1 d . . . . .
H3 H 0.577331 0.551478 0.436902 0.048 Uiso 1 1 calc R U . . .
C01V C 0.6209(3) 0.8092(3) 0.57276(17) 0.0476(8) Uani 1 1 d . . . . .
H4 H 0.633508 0.875184 0.607875 0.057 Uiso 1 1 calc R U . . .
C01W C 1.0138(2) 0.6948(3) 0.00196(17) 0.0473(9) Uani 1 1 d . . . . .
H5 H 1.053542 0.744084 0.057479 0.057 Uiso 1 1 calc R U . . .
C01X C 0.9089(2) 0.9149(2) 0.12720(18) 0.0363(6) Uani 1 1 d . . . . .
H6 H 0.946725 0.937688 0.092408 0.044 Uiso 1 1 calc R U . . .
C01Y C 0.6203(3) 0.7329(3) 0.60425(19) 0.0541(9) Uani 1 1 d . . . . .
H7 H 0.630481 0.746493 0.660674 0.065 Uiso 1 1 calc R U . . .
C01Z C 0.6050(3) 0.6382(3) 0.55358(19) 0.0520(9) Uani 1 1 d . . . . .
H8 H 0.606175 0.586429 0.575307 0.062 Uiso 1 1 calc R U . . .
C020 C 0.8610(3) 1.0378(4) 0.5378(2) 0.0704(14) Uani 1 1 d . . . . .
H020 H 0.871433 1.038273 0.591830 0.085 Uiso 1 1 calc R U . . .
C021 C 0.8885(3) 1.1256(4) 0.5237(3) 0.0785(17) Uani 1 1 d . . . . .
H021 H 0.916324 1.186764 0.567717 0.094 Uiso 1 1 calc R U . . .
C022 C 1.0808(3) 0.6175(4) -0.0157(2) 0.0815(17) Uani 1 1 d . . . . .
H02A H 1.085995 0.586753 0.026130 0.122 Uiso 1 1 calc R U . . .
H02B H 1.157392 0.649840 -0.015658 0.122 Uiso 1 1 calc R U . . .
H02C H 1.041607 0.566393 -0.068842 0.122 Uiso 1 1 calc R U . . .
C023 C 1.0081(4) 0.7514(4) -0.0574(2) 0.0831(17) Uani 1 1 d . . . . .
H02D H 0.985771 0.704294 -0.113009 0.125 Uiso 1 1 calc R U . . .
H02E H 1.082849 0.797042 -0.046527 0.125 Uiso 1 1 calc R U . . .
H02F H 0.951897 0.789142 -0.050762 0.125 Uiso 1 1 calc R U . . .
C024 C 0.8753(3) 1.1243(3) 0.4451(3) 0.0717(14) Uani 1 1 d . . . . .
H024 H 0.895856 1.184904 0.435440 0.086 Uiso 1 1 calc R U . . .
C025 C 0.7211(6) 0.1396(5) 0.1258(5) 0.132(3) Uani 1 1 d . . . . .
H02G H 0.684307 0.091802 0.070939 0.198 Uiso 1 1 calc R U . . .
H02H H 0.753305 0.105710 0.160700 0.198 Uiso 1 1 calc R U . . .
H02I H 0.781858 0.192074 0.124173 0.198 Uiso 1 1 calc R U . . .
C026 C 0.6867(4) 0.2369(3) 0.2541(3) 0.0650(11) Uani 1 1 d . . . . .
H02J H 0.755018 0.291124 0.266681 0.097 Uiso 1 1 calc R U . . .
H02K H 0.705522 0.189232 0.279556 0.097 Uiso 1 1 calc R U . . .
H02L H 0.628308 0.263591 0.274832 0.097 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'
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
N2 Ru1 N2 180.0 . 2_665 ?
N3 Ru1 N2 91.70(7) 2_665 2_665 ?
N3 Ru1 N2 91.70(7) . . ?
N3 Ru1 N2 88.30(7) . 2_665 ?
N3 Ru1 N2 88.30(7) 2_665 . ?
N3 Ru1 N3 180.0 . 2_665 ?
C1 Ru1 N2 89.91(7) . 2_665 ?
C1 Ru1 N2 90.09(7) . . ?
C1 Ru1 N2 89.91(7) 2_665 . ?
C1 Ru1 N2 90.09(7) 2_665 2_665 ?
C1 Ru1 N3 93.51(8) . . ?
C1 Ru1 N3 86.49(8) . 2_665 ?
C1 Ru1 N3 86.49(8) 2_665 . ?
C1 Ru1 N3 93.51(8) 2_665 2_665 ?
C1 Ru1 C1 180.0 . 2_665 ?
P2 Fe1 P1 83.29(2) . . ?
N1 Fe1 P2 85.36(6) . . ?
N1 Fe1 P1 94.03(6) . . ?
N1 Fe1 C00Q 134.40(8) . . ?
N1 Fe1 C011 154.70(8) . . ?
N1 Fe1 C015 98.74(8) . . ?
N1 Fe1 C016 89.87(8) . . ?
N1 Fe1 C017 117.86(8) . . ?
C00Q Fe1 P2 97.52(6) . . ?
C00Q Fe1 P1 131.56(6) . . ?
C011 Fe1 P2 117.48(7) . . ?
C011 Fe1 P1 99.12(7) . . ?
C011 Fe1 C00Q 38.13(9) . . ?
C011 Fe1 C015 64.26(9) . . ?
C015 Fe1 P2 110.79(7) . . ?
C015 Fe1 P1 161.61(7) . . ?
C015 Fe1 C00Q 37.77(8) . . ?
C016 Fe1 P2 147.99(7) . . ?
C016 Fe1 P1 128.67(7) . . ?
C016 Fe1 C00Q 64.21(9) . . ?
C016 Fe1 C011 65.05(9) . . ?
C016 Fe1 C015 38.84(9) . . ?
C017 Fe1 P2 156.53(7) . . ?
C017 Fe1 P1 97.51(7) . . ?
C017 Fe1 C00Q 64.39(9) . . ?
C017 Fe1 C011 39.11(9) . . ?
C017 Fe1 C015 64.80(9) . . ?
C017 Fe1 C016 38.84(9) . . ?
C00X P2 Fe1 123.38(9) . . ?
C00X P2 C012 104.15(11) . . ?
C010 P2 Fe1 117.04(8) . . ?
C010 P2 C00X 101.09(11) . . ?
C010 P2 C012 105.77(11) . . ?
C012 P2 Fe1 103.67(8) . . ?
C018 P1 Fe1 114.35(8) . . ?
C018 P1 C01B 101.03(12) . . ?
C018 P1 C01G 106.72(12) . . ?
C01B P1 Fe1 120.73(9) . . ?
C01B P1 C01G 103.90(13) . . ?
C01G P1 Fe1 108.85(8) . . ?
F009 P005 F00A 89.50(10) . . ?
F009 P005 F00E 89.66(10) . . ?
F00C P005 F009 179.00(11) . . ?
F00C P005 F00A 89.82(10) . . ?
F00C P005 F00D 90.18(10) . . ?
F00C P005 F00E 89.60(10) . . ?
F00C P005 F00I 89.95(11) . . ?
F00D P005 F009 90.54(9) . . ?
F00D P005 F00A 89.35(10) . . ?
F00D P005 F00E 178.77(12) . . ?
F00E P005 F00A 89.44(10) . . ?
F00I P005 F009 90.73(11) . . ?
F00I P005 F00A 179.68(13) . . ?
F00I P005 F00D 90.43(11) . . ?
F00I P005 F00E 90.78(11) . . ?
F00F P006 F00G 89.95(11) . . ?
F00F P006 F00H 90.04(11) . . ?
F00F P006 F00K 178.49(13) . . ?
F00F P006 F00O 89.91(12) . . ?
F00G P006 F00K 88.54(10) . . ?
F00G P006 F00O 89.45(13) . . ?
F00H P006 F00G 88.85(11) . . ?
F00H P006 F00K 89.96(12) . . ?
F00H P006 F00O 178.30(14) . . ?
F00O P006 F00K 90.05(13) . . ?
F00P P006 F00F 90.22(12) . . ?
F00P P006 F00G 179.02(15) . . ?
F00P P006 F00H 92.11(14) . . ?
F00P P006 F00K 91.29(12) . . ?
F00P P006 F00O 89.59(16) . . ?
C00U N2 Ru1 121.47(15) . . ?
C00U N2 C013 115.53(19) . . ?
C013 N2 Ru1 122.92(15) . . ?
C1 N1 Fe1 174.32(18) . . ?
C00W N3 Ru1 122.75(15) . . ?
C00W N3 C00Y 115.59(19) . . ?
C00Y N3 Ru1 121.63(15) . . ?
C011 C00Q Fe1 69.00(13) . . ?
C011 C00Q C01F 125.3(2) . . ?
C015 C00Q Fe1 69.63(12) . . ?
C015 C00Q C011 108.0(2) . . ?
C015 C00Q C01F 125.7(2) . . ?
C01F C00Q Fe1 135.73(17) . . ?
N1 C1 Ru1 176.40(19) . . ?
C00T C00S H00S 119.7 . . ?
C00Y C00S H00S 119.7 . . ?
C00Y C00S C00T 120.5(2) . . ?
C00S C00T C01O 121.8(2) . . ?
C01C C00T C00S 116.1(2) . . ?
C01C C00T C01O 122.0(2) . . ?
N2 C00U H00U 118.3 . . ?
N2 C00U C01D 123.3(2) . . ?
C01D C00U H00U 118.3 . . ?
C00Z C00V C01D 116.1(2) . . ?
C00Z C00V C01W 122.1(2) . . ?
C01D C00V C01W 121.8(2) . . ?
N3 C00W H00W 118.0 . . ?
N3 C00W C01C 123.9(2) . . ?
C01C C00W H00W 118.0 . . ?
C014 C00X P2 121.5(2) . . ?
C014 C00X C01U 119.4(2) . . ?
C01U C00X P2 119.1(2) . . ?
N3 C00Y C00S 123.4(2) . . ?
N3 C00Y H00Y 118.3 . . ?
C00S C00Y H00Y 118.3 . . ?
C00V C00Z H00Z 119.8 . . ?
C013 C00Z C00V 120.3(2) . . ?
C013 C00Z H00Z 119.8 . . ?
C01A C010 P2 118.34(18) . . ?
C01A C010 C01E 118.9(2) . . ?
C01E C010 P2 122.65(19) . . ?
C00Q C011 Fe1 72.86(13) . . ?
C00Q C011 C017 107.8(2) . . ?
C00Q C011 C01H 126.1(2) . . ?
C017 C011 Fe1 69.54(13) . . ?
C017 C011 C01H 124.3(2) . . ?
C01H C011 Fe1 134.90(18) . . ?
P2 C012 H01A 109.9 . . ?
P2 C012 H01B 109.9 . . ?
H01A C012 H01B 108.3 . . ?
C01G C012 P2 108.92(17) . . ?
C01G C012 H01A 109.9 . . ?
C01G C012 H01B 109.9 . . ?
N2 C013 C00Z 124.1(2) . . ?
N2 C013 H013 118.0 . . ?
C00Z C013 H013 118.0 . . ?
C00X C014 H014 120.0 . . ?
C00X C014 C01V 120.1(3) . . ?
C01V C014 H014 120.0 . . ?
C00Q C015 Fe1 72.60(13) . . ?
C00Q C015 C016 108.3(2) . . ?
C00Q C015 C01R 126.8(2) . . ?
C016 C015 Fe1 69.33(13) . . ?
C016 C015 C01R 124.5(2) . . ?
C01R C015 Fe1 128.72(16) . . ?
C015 C016 Fe1 71.84(13) . . ?
C015 C016 C01P 125.0(2) . . ?
C017 C016 Fe1 70.47(13) . . ?
C017 C016 C015 107.9(2) . . ?
C017 C016 C01P 126.8(2) . . ?
C01P C016 Fe1 127.89(16) . . ?
C011 C017 Fe1 71.35(13) . . ?
C011 C017 C01J 124.3(2) . . ?
C016 C017 Fe1 70.69(13) . . ?
C016 C017 C011 107.9(2) . . ?
C016 C017 C01J 126.4(2) . . ?
C01J C017 Fe1 134.23(18) . . ?
C019 C018 P1 122.15(18) . . ?
C019 C018 C01T 119.1(2) . . ?
C01T C018 P1 118.5(2) . . ?
C018 C019 H019 119.8 . . ?
C018 C019 C01N 120.3(2) . . ?
C01N C019 H019 119.8 . . ?
C010 C01A H01C 119.7 . . ?
C01K C01A C010 120.7(2) . . ?
C01K C01A H01C 119.7 . . ?
C01L C01B P1 120.2(2) . . ?
C01Q C01B P1 120.9(3) . . ?
C01Q C01B C01L 118.8(3) . . ?
C00T C01C H01D 119.8 . . ?
C00W C01C C00T 120.4(2) . . ?
C00W C01C H01D 119.8 . . ?
C00U C01D C00V 120.6(2) . . ?
C00U C01D H01E 119.7 . . ?
C00V C01D H01E 119.7 . . ?
C010 C01E H01F 120.0 . . ?
C01M C01E C010 120.1(2) . . ?
C01M C01E H01F 120.0 . . ?
C00Q C01F H01G 109.5 . . ?
C00Q C01F H01H 109.5 . . ?
C00Q C01F H01I 109.5 . . ?
H01G C01F H01H 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?
P1 C01G H01J 109.3 . . ?
P1 C01G H01K 109.3 . . ?
C012 C01G P1 111.70(17) . . ?
C012 C01G H01J 109.3 . . ?
C012 C01G H01K 109.3 . . ?
H01J C01G H01K 107.9 . . ?
C011 C01H H01L 109.5 . . ?
C011 C01H H01M 109.5 . . ?
C011 C01H H01N 109.5 . . ?
H01L C01H H01M 109.5 . . ?
H01L C01H H01N 109.5 . . ?
H01M C01H H01N 109.5 . . ?
C01K C01I H01O 120.2 . . ?
C01K C01I C01M 119.5(2) . . ?
C01M C01I H01O 120.2 . . ?
C017 C01J H01P 109.5 . . ?
C017 C01J H01Q 109.5 . . ?
C017 C01J H01R 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
H01P C01J H01R 109.5 . . ?
H01Q C01J H01R 109.5 . . ?
C01A C01K H01S 120.0 . . ?
C01I C01K C01A 120.1(2) . . ?
C01I C01K H01S 120.0 . . ?
C01B C01L H01T 119.9 . . ?
C024 C01L C01B 120.1(4) . . ?
C024 C01L H01T 119.9 . . ?
C01E C01M H01U 119.6 . . ?
C01I C01M C01E 120.8(2) . . ?
C01I C01M H01U 119.6 . . ?
C019 C01N H01V 120.0 . . ?
C01X C01N C019 120.0(3) . . ?
C01X C01N H01V 120.0 . . ?
C00T C01O H01W 108.4 . . ?
C00T C01O C026 108.0(3) . . ?
C025 C01O C00T 112.9(3) . . ?
C025 C01O H01W 108.4 . . ?
C025 C01O C026 110.7(4) . . ?
C026 C01O H01W 108.4 . . ?
C016 C01P H01X 109.5 . . ?
C016 C01P H01Y 109.5 . . ?
C016 C01P H 109.5 . . ?
H01X C01P H01Y 109.5 . . ?
H01X C01P H 109.5 . . ?
H01Y C01P H 109.5 . . ?
C01B C01Q H01Z 119.8 . . ?
C01B C01Q C020 120.4(4) . . ?
C020 C01Q H01Z 119.8 . . ?
C015 C01R H01 109.5 . . ?
C015 C01R HA 109.5 . . ?
C015 C01R HB 109.5 . . ?
H01 C01R HA 109.5 . . ?
H01 C01R HB 109.5 . . ?
HA C01R HB 109.5 . . ?
C01T C01S H1 119.8 . . ?
C01X C01S H1 119.8 . . ?
C01X C01S C01T 120.4(3) . . ?
C018 C01T H2 119.9 . . ?
C01S C01T C018 120.2(3) . . ?
C01S C01T H2 119.9 . . ?
C00X C01U H3 119.9 . . ?
C01Z C01U C00X 120.2(3) . . ?
C01Z C01U H3 119.9 . . ?
C014 C01V H4 120.0 . . ?
C01Y C01V C014 120.0(3) . . ?
C01Y C01V H4 120.0 . . ?
C00V C01W H5 107.8 . . ?
C00V C01W C022 109.6(3) . . ?
C00V C01W C023 110.7(3) . . ?
C022 C01W H5 107.8 . . ?
C023 C01W H5 107.8 . . ?
C023 C01W C022 113.0(3) . . ?
C01N C01X H6 120.0 . . ?
C01S C01X C01N 119.9(3) . . ?
C01S C01X H6 120.0 . . ?
C01V C01Y H7 120.1 . . ?
C01Z C01Y C01V 119.8(3) . . ?
C01Z C01Y H7 120.1 . . ?
C01U C01Z H8 119.7 . . ?
C01Y C01Z C01U 120.6(3) . . ?
C01Y C01Z H8 119.7 . . ?
C01Q C020 H020 119.8 . . ?
C021 C020 C01Q 120.4(4) . . ?
C021 C020 H020 119.8 . . ?
C020 C021 H021 120.2 . . ?
C020 C021 C024 119.6(3) . . ?
C024 C021 H021 120.2 . . ?
C01W C022 H02A 109.5 . . ?
C01W C022 H02B 109.5 . . ?
C01W C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01W C023 H02D 109.5 . . ?
C01W C023 H02E 109.5 . . ?
C01W C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C01L C024 H024 119.6 . . ?
C021 C024 C01L 120.7(4) . . ?
C021 C024 H024 119.6 . . ?
C01O C025 H02G 109.5 . . ?
C01O C025 H02H 109.5 . . ?
C01O C025 H02I 109.5 . . ?
H02G C025 H02H 109.5 . . ?
H02G C025 H02I 109.5 . . ?
H02H C025 H02I 109.5 . . ?
C01O C026 H02J 109.5 . . ?
C01O C026 H02K 109.5 . . ?
C01O C026 H02L 109.5 . . ?
H02J C026 H02K 109.5 . . ?
H02J C026 H02L 109.5 . . ?
H02K C026 H02L 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 N2 2.1301(18) . ?
Ru1 N2 2.1301(18) 2_665 ?
Ru1 N3 2.1171(19) . ?
Ru1 N3 2.1171(19) 2_665 ?
Ru1 C1 2.033(2) 2_665 ?
Ru1 C1 2.033(2) . ?
Fe1 P2 2.3014(6) . ?
Fe1 P1 2.3058(7) . ?
Fe1 N1 1.9321(18) . ?
Fe1 C00Q 2.207(2) . ?
Fe1 C011 2.156(2) . ?
Fe1 C015 2.168(2) . ?
Fe1 C016 2.135(2) . ?
Fe1 C017 2.132(2) . ?
P2 C00X 1.826(2) . ?
P2 C010 1.819(2) . ?
P2 C012 1.833(2) . ?
P1 C018 1.822(2) . ?
P1 C01B 1.827(3) . ?
P1 C01G 1.841(3) . ?
P005 F009 1.5933(17) . ?
P005 F00A 1.6144(19) . ?
P005 F00C 1.5880(18) . ?
P005 F00D 1.5923(17) . ?
P005 F00E 1.5991(18) . ?
P005 F00I 1.591(2) . ?
P006 F00F 1.5922(18) . ?
P006 F00G 1.596(2) . ?
P006 F00H 1.595(2) . ?
P006 F00K 1.5988(19) . ?
P006 F00O 1.597(2) . ?
P006 F00P 1.569(2) . ?
N2 C00U 1.352(3) . ?
N2 C013 1.352(3) . ?
N1 C1 1.161(3) . ?
N3 C00W 1.348(3) . ?
N3 C00Y 1.356(3) . ?
C00Q C011 1.426(3) . ?
C00Q C015 1.417(3) . ?
C00Q C01F 1.500(3) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.393(3) . ?
C00S C00Y 1.380(3) . ?
C00T C01C 1.388(3) . ?
C00T C01O 1.502(3) . ?
C00U H00U 0.9500 . ?
C00U C01D 1.381(3) . ?
C00V C00Z 1.384(3) . ?
C00V C01D 1.394(3) . ?
C00V C01W 1.514(4) . ?
C00W H00W 0.9500 . ?
C00W C01C 1.380(3) . ?
C00X C014 1.379(4) . ?
C00X C01U 1.400(4) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.376(3) . ?
C010 C01A 1.393(3) . ?
C010 C01E 1.393(3) . ?
C011 C017 1.436(3) . ?
C011 C01H 1.492(3) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C012 C01G 1.529(4) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C01V 1.393(4) . ?
C015 C016 1.431(3) . ?
C015 C01R 1.487(3) . ?
C016 C017 1.419(3) . ?
C016 C01P 1.492(3) . ?
C017 C01J 1.492(3) . ?
C018 C019 1.391(4) . ?
C018 C01T 1.403(4) . ?
C019 H019 0.9500 . ?
C019 C01N 1.394(3) . ?
C01A H01C 0.9500 . ?
C01A C01K 1.389(4) . ?
C01B C01L 1.397(5) . ?
C01B C01Q 1.391(4) . ?
C01C H01D 0.9500 . ?
C01D H01E 0.9500 . ?
C01E H01F 0.9500 . ?
C01E C01M 1.386(4) . ?
C01F H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01G H01J 0.9900 . ?
C01G H01K 0.9900 . ?
C01H H01L 0.9800 . ?
C01H H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01I H01O 0.9500 . ?
C01I C01K 1.382(4) . ?
C01I C01M 1.384(4) . ?
C01J H01P 0.9800 . ?
C01J H01Q 0.9800 . ?
C01J H01R 0.9800 . ?
C01K H01S 0.9500 . ?
C01L H01T 0.9500 . ?
C01L C024 1.387(4) . ?
C01M H01U 0.9500 . ?
C01N H01V 0.9500 . ?
C01N C01X 1.388(4) . ?
C01O H01W 1.0000 . ?
C01O C025 1.421(5) . ?
C01O C026 1.613(5) . ?
C01P H01X 0.9800 . ?
C01P H01Y 0.9800 . ?
C01P H 0.9800 . ?
C01Q H01Z 0.9500 . ?
C01Q C020 1.395(5) . ?
C01R H01 0.9800 . ?
C01R HA 0.9800 . ?
C01R HB 0.9800 . ?
C01S H1 0.9500 . ?
C01S C01T 1.385(4) . ?
C01S C01X 1.384(4) . ?
C01T H2 0.9500 . ?
C01U H3 0.9500 . ?
C01U C01Z 1.377(4) . ?
C01V H4 0.9500 . ?
C01V C01Y 1.391(5) . ?
C01W H5 1.0000 . ?
C01W C022 1.535(6) . ?
C01W C023 1.529(6) . ?
C01X H6 0.9500 . ?
C01Y H7 0.9500 . ?
C01Y C01Z 1.372(5) . ?
C01Z H8 0.9500 . ?
C020 H020 0.9500 . ?
C020 C021 1.375(7) . ?
C021 H021 0.9500 . ?
C021 C024 1.381(7) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C024 H024 0.9500 . ?
C025 H02G 0.9800 . ?
C025 H02H 0.9800 . ?
C025 H02I 0.9800 . ?
C026 H02J 0.9800 . ?
C026 H02K 0.9800 . ?
C026 H02L 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 N2 C00U C01D 176.28(19) . . . . ?
Ru1 N2 C013 C00Z -176.60(18) . . . . ?
Ru1 N3 C00W C01C -177.85(18) . . . . ?
Ru1 N3 C00Y C00S 178.02(17) . . . . ?
Fe1 P2 C00X C014 -9.9(3) . . . . ?
Fe1 P2 C00X C01U 171.67(19) . . . . ?
Fe1 P2 C010 C01A -73.2(2) . . . . ?
Fe1 P2 C010 C01E 110.66(19) . . . . ?
Fe1 P2 C012 C01G 52.97(17) . . . . ?
Fe1 P1 C018 C019 12.4(2) . . . . ?
Fe1 P1 C018 C01T -174.04(18) . . . . ?
Fe1 P1 C01B C01L -93.5(2) . . . . ?
Fe1 P1 C01B C01Q 82.0(3) . . . . ?
Fe1 P1 C01G C012 12.1(2) . . . . ?
Fe1 C00Q C011 C017 61.09(16) . . . . ?
Fe1 C00Q C011 C01H -133.6(3) . . . . ?
Fe1 C00Q C015 C016 -60.44(15) . . . . ?
Fe1 C00Q C015 C01R 125.8(2) . . . . ?
Fe1 C011 C017 C016 61.60(16) . . . . ?
Fe1 C011 C017 C01J -131.4(2) . . . . ?
Fe1 C015 C016 C017 -61.59(16) . . . . ?
Fe1 C015 C016 C01P 124.0(2) . . . . ?
Fe1 C016 C017 C011 -62.03(16) . . . . ?
Fe1 C016 C017 C01J 131.3(2) . . . . ?
P2 C00X C014 C01V -178.9(2) . . . . ?
P2 C00X C01U C01Z 179.4(3) . . . . ?
P2 C010 C01A C01K -177.0(2) . . . . ?
P2 C010 C01E C01M 175.82(19) . . . . ?
P2 C012 C01G P1 -41.8(2) . . . . ?
P1 C018 C019 C01N 171.42(19) . . . . ?
P1 C018 C01T C01S -171.2(2) . . . . ?
P1 C01B C01L C024 173.5(3) . . . . ?
P1 C01B C01Q C020 -173.4(2) . . . . ?
N2 C00U C01D C00V -0.5(4) . . . . ?
N3 C00W C01C C00T -0.2(4) . . . . ?
C00Q C011 C017 Fe1 -63.23(16) . . . . ?
C00Q C011 C017 C016 -1.6(3) . . . . ?
C00Q C011 C017 C01J 165.4(2) . . . . ?
C00Q C015 C016 Fe1 62.52(16) . . . . ?
C00Q C015 C016 C017 0.9(3) . . . . ?
C00Q C015 C016 C01P -173.5(2) . . . . ?
C00S C00T C01C C00W 0.4(4) . . . . ?
C00S C00T C01O C025 112.4(5) . . . . ?
C00S C00T C01O C026 -125.0(3) . . . . ?
C00T C00S C00Y N3 0.0(4) . . . . ?
C00U N2 C013 C00Z 0.3(3) . . . . ?
C00V C00Z C013 N2 1.2(4) . . . . ?
C00W N3 C00Y C00S 0.2(3) . . . . ?
C00X P2 C010 C01A 63.7(2) . . . . ?
C00X P2 C010 C01E -112.5(2) . . . . ?
C00X P2 C012 C01G -77.22(19) . . . . ?
C00X C014 C01V C01Y -0.8(5) . . . . ?
C00X C01U C01Z C01Y 0.0(6) . . . . ?
C00Y N3 C00W C01C -0.1(3) . . . . ?
C00Y C00S C00T C01C -0.3(3) . . . . ?
C00Y C00S C00T C01O 179.0(2) . . . . ?
C00Z C00V C01D C00U 2.0(4) . . . . ?
C00Z C00V C01W C022 107.4(3) . . . . ?
C00Z C00V C01W C023 -127.3(3) . . . . ?
C010 P2 C00X C014 -143.1(2) . . . . ?
C010 P2 C00X C01U 38.5(2) . . . . ?
C010 P2 C012 C01G 176.68(16) . . . . ?
C010 C01A C01K C01I 0.5(4) . . . . ?
C010 C01E C01M C01I 1.5(4) . . . . ?
C011 C00Q C015 Fe1 58.50(16) . . . . ?
C011 C00Q C015 C016 -1.9(3) . . . . ?
C011 C00Q C015 C01R -175.7(2) . . . . ?
C012 P2 C00X C014 107.4(2) . . . . ?
C012 P2 C00X C01U -71.1(2) . . . . ?
C012 P2 C010 C01A 172.00(19) . . . . ?
C012 P2 C010 C01E -4.2(2) . . . . ?
C013 N2 C00U C01D -0.7(3) . . . . ?
C014 C00X C01U C01Z 0.9(5) . . . . ?
C014 C01V C01Y C01Z 1.7(6) . . . . ?
C015 C00Q C011 Fe1 -58.89(16) . . . . ?
C015 C00Q C011 C017 2.2(3) . . . . ?
C015 C00Q C011 C01H 167.5(2) . . . . ?
C015 C016 C017 Fe1 62.46(15) . . . . ?
C015 C016 C017 C011 0.4(3) . . . . ?
C015 C016 C017 C01J -166.2(2) . . . . ?
C018 P1 C01B C01L 33.7(3) . . . . ?
C018 P1 C01B C01Q -150.8(2) . . . . ?
C018 P1 C01G C012 -111.79(18) . . . . ?
C018 C019 C01N C01X -0.1(4) . . . . ?
C019 C018 C01T C01S 2.6(4) . . . . ?
C019 C01N C01X C01S 2.0(4) . . . . ?
C01A C010 C01E C01M -0.3(4) . . . . ?
C01B P1 C018 C019 -118.9(2) . . . . ?
C01B P1 C018 C01T 54.7(2) . . . . ?
C01B P1 C01G C012 141.95(18) . . . . ?
C01B C01L C024 C021 0.4(6) . . . . ?
C01B C01Q C020 C021 -0.4(5) . . . . ?
C01C C00T C01O C025 -68.4(5) . . . . ?
C01C C00T C01O C026 54.2(4) . . . . ?
C01D C00V C00Z C013 -2.3(4) . . . . ?
C01D C00V C01W C022 -73.5(4) . . . . ?
C01D C00V C01W C023 51.9(4) . . . . ?
C01E C010 C01A C01K -0.7(4) . . . . ?
C01F C00Q C011 Fe1 131.9(2) . . . . ?
C01F C00Q C011 C017 -167.0(2) . . . . ?
C01F C00Q C011 C01H -1.7(4) . . . . ?
C01F C00Q C015 Fe1 -132.4(2) . . . . ?
C01F C00Q C015 C016 167.2(2) . . . . ?
C01F C00Q C015 C01R -6.6(4) . . . . ?
C01G P1 C018 C019 132.8(2) . . . . ?
C01G P1 C018 C01T -53.6(2) . . . . ?
C01G P1 C01B C01L 144.2(2) . . . . ?
C01G P1 C01B C01Q -40.3(3) . . . . ?
C01H C011 C017 Fe1 131.1(2) . . . . ?
C01H C011 C017 C016 -167.3(2) . . . . ?
C01H C011 C017 C01J -0.3(4) . . . . ?
C01K C01I C01M C01E -1.6(4) . . . . ?
C01L C01B C01Q C020 2.1(4) . . . . ?
C01M C01I C01K C01A 0.6(4) . . . . ?
C01O C00T C01C C00W -178.9(2) . . . . ?
C01P C016 C017 Fe1 -123.3(2) . . . . ?
C01P C016 C017 C011 174.7(2) . . . . ?
C01P C016 C017 C01J 8.0(4) . . . . ?
C01Q C01B C01L C024 -2.1(5) . . . . ?
C01Q C020 C021 C024 -1.3(6) . . . . ?
C01R C015 C016 Fe1 -123.5(2) . . . . ?
C01R C015 C016 C017 174.9(2) . . . . ?
C01R C015 C016 C01P 0.5(4) . . . . ?
C01T C018 C019 C01N -2.1(4) . . . . ?
C01T C01S C01X C01N -1.6(4) . . . . ?
C01U C00X C014 C01V -0.5(4) . . . . ?
C01V C01Y C01Z C01U -1.3(6) . . . . ?
C01W C00V C00Z C013 176.9(3) . . . . ?
C01W C00V C01D C00U -177.2(3) . . . . ?
C01X C01S C01T C018 -0.7(4) . . . . ?
C020 C021 C024 C01L 1.3(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 449 155 ' '
2 0.500 0.000 1.000 10 1 ' '
