#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:05:10 +0200 (Fri 05 de May de 2023) $
#$Revision: 283411 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/23/7062371.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_7062371
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         'C104 H116 Fe2 N6 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C104 H116 F24 Fe2 N6 P8 Ru'
_chemical_formula_weight         2366.55
_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                94.4230(10)
_cell_angle_beta                 91.3690(10)
_cell_angle_gamma                113.6670(10)
_cell_formula_units_Z            2
_cell_length_a                   13.04330(10)
_cell_length_b                   15.3889(2)
_cell_length_c                   32.7979(4)
_cell_measurement_reflns_used    37243
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.8980
_cell_measurement_theta_min      2.3750
_cell_volume                     6000.76(13)
_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      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 149.00   0.50    0.07    --   76.11 121.00  71.00  110
  2  ω     80.00 150.00   0.50    0.07    --   76.11 125.00 -60.00  140
  3  ω     61.00 140.00   0.50    0.07    --   76.11 152.00-128.00  158
  4  ω     53.00 150.00   0.50    0.07    --   76.11  57.00  60.00  194
  5  ω      0.00  61.00   0.50    0.07    --   76.11 -38.00-180.00  122
  6  ω     58.00  83.00   0.50    0.07    --   76.11-152.00-170.00   50
  7  ω     51.00 106.00   0.50    0.07    --   76.11-121.00 -10.00  110
  8  ω     61.00 104.00   0.50    0.07    --   76.11 -77.00   0.00   86
  9  ω     40.00  70.00   0.50    0.07    --   76.11 -57.00 -60.00   60
 10  ω    -90.00  -5.00   0.50    0.07    --  -77.99  77.00 -90.00  170
 11  ω    -83.00 -15.00   0.50    0.07    --  -77.99  57.00 -90.00  136
 12  ω    -70.00  -1.00   0.50    0.07    --  -77.99  38.00  30.00  138
 13  ω    -95.00 -36.00   0.50    0.07    --  -77.99  57.00  90.00  118
 14  ω    -64.00  -4.00   0.50    0.07    --  -77.99  38.00  60.00  120
 15  ω    -22.00  73.00   0.50    0.05    --   -0.94  57.00 -30.00  190
 16  ω     -1.00  69.00   0.50    0.05    --   -0.94  57.00-120.00  140
 17  ω   -130.00 -65.00   0.50    0.07    --  -77.99 152.00-128.00  130
 18  ω   -106.00 -66.00   0.50    0.07    --  -77.99 121.00  71.00   80
 19  ω   -112.00 -74.00   0.50    0.07    --  -77.99 125.00 150.00   76
 20  ω     -7.00  28.00   0.50    0.05    --   -0.94 -99.00 150.00   70
 21  ω     -8.00  24.00   0.50    0.05    --   -0.94 -99.00-180.00   64
 22  ω   -131.00 -99.00   0.50    0.07    --  -77.99 -38.00-150.00   64
 23  ω   -151.00 -93.00   0.50    0.07    --  -77.99 -99.00 -60.00  116
 24  ω   -152.00 -89.00   0.50    0.07    --  -77.99-121.00 -10.00  126
 25  ω   -151.00 -79.00   0.50    0.07    --  -77.99-125.00  30.00  144
 26  ω    -94.00 -62.00   0.50    0.07    --  -77.99-152.00-170.00   64
;
_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      0.0051540000
_diffrn_orient_matrix_UB_12      0.0399406000
_diffrn_orient_matrix_UB_13      -0.0351790000
_diffrn_orient_matrix_UB_21      -0.0445333000
_diffrn_orient_matrix_UB_22      -0.0866446000
_diffrn_orient_matrix_UB_23      -0.0206324000
_diffrn_orient_matrix_UB_31      -0.1029692000
_diffrn_orient_matrix_UB_32      -0.0026441000
_diffrn_orient_matrix_UB_33      0.0044752000
_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  0.0575
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            83344
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.056
_diffrn_reflns_theta_min         3.081
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18087
_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    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         26508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0823P)²+4.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22170
_reflns_number_total             26508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj06104j2.cif
_cod_data_source_block           a_sq_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7062365--7062373.cif.'
_cod_original_cell_volume        6000.76(12)
_cod_database_code               7062371
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N O F Cl Zn P'
_chemical_oxdiff_usercomment     'C N O F Cl Zn P'
_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   0.706
_shelx_estimated_absorpt_t_min   0.651
_reflns_odcompleteness_completeness 99.89
_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:
 C025(H025), C028(H028), C02W(H02), C03N(H03Y)
2.b Secondary CH2 refined with riding coordinates:
 C02F(H02N,H02O), C02N(H02R,H02S), C02S(H02X,H02Y), C031(H03A,H03B)
2.c Aromatic/amide H refined with riding coordinates:
 C016(H016), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01O(H01O), C01Q(H01Q), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C023(H023), C027(H027),
 C02A(H02G), C02B(H02H), C02C(H02I), C02D(H02J), C02L(H02P), C02M(H02Q),
 C02P(H02T), C02U(H02Z), C02X(H1), C02Y(H2), C02Z(H3), C030(H030), C032(H032),
 C034(H034), C038(H038), C03B(H03I), C03C(H03J), C03D(H03K), C03E(H03L),
 C03F(H03M), C03G(H03N), C03H(H03O), C03I(H03P), C03K(H03T), C03L(H03U),
 C03U(H4), C03V(H5), C03W(H6), C03Z(H9), C042(H042), C046(H046), C049(H049)
2.d Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C024(H02D,H02E,H02F), C02E(H02K,H02L,H02M), C02R(H02U,
 H02V,H02W), C036(H03C,H03D,H03E), C037(H03F,H03G,H03H), C03J(H03Q,H03R,H03S),
 C03M(H03V,H03W,H03X), C03O(H03Z,H,HA), C03R(H03,HB,HC), C03X(H7,HD,HE),
 C03Y(H8,HF,HG), C040(H04A,H04B,H04C), C043(H04D,H04E,H04F), C044(H04G,H04H,
 H04I), C045(H04J,H04K,H04L)
;
_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 2.844
_oxdiff_exptl_absorpt_empirical_full_min 0.437
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 0.63148(2) 0.40985(2) 0.74525(2) 0.01891(6) Uani 1 1 d . . . . .
Fe2 Fe 0.83441(3) 0.58766(3) 0.62456(2) 0.01972(9) Uani 1 1 d . . . . .
Fe1 Fe 0.46618(4) 0.22341(3) 0.86759(2) 0.02920(10) Uani 1 1 d . . . . .
P4 P 0.68445(6) 0.50439(5) 0.57985(2) 0.02243(14) Uani 1 1 d . . . . .
P3 P 0.75066(6) 0.69231(5) 0.62879(2) 0.02244(14) Uani 1 1 d . . . . .
P1 P 0.43292(7) 0.07819(6) 0.83323(2) 0.02831(16) Uani 1 1 d . . . . .
P2 P 0.64151(7) 0.22547(6) 0.87834(2) 0.03347(18) Uani 1 1 d . . . . .
P008 P 0.32981(7) 0.67676(7) 0.66209(3) 0.03498(18) Uani 1 1 d . . . . .
P009 P 0.59519(9) 0.71478(7) 0.95351(3) 0.0454(2) Uani 1 1 d . . . . .
P6 P 0.96522(8) 0.17493(8) 0.79358(4) 0.0497(2) Uani 1 1 d . . . . .
P5 P 0.17001(10) -0.01431(9) 0.58309(4) 0.0589(3) Uani 1 1 d . . . . .
F00F F 0.39844(15) 0.69523(16) 0.62160(7) 0.0448(5) Uani 1 1 d . . . . .
F00H F 0.5215(2) 0.76446(19) 0.97560(7) 0.0550(6) Uani 1 1 d . . . . .
N3 N 0.79423(18) 0.46612(16) 0.77522(7) 0.0222(5) Uani 1 1 d . . . . .
F00J F 0.5501(2) 0.63060(19) 0.98234(7) 0.0585(6) Uani 1 1 d . . . . .
F00K F 0.22001(16) 0.6060(2) 0.63541(7) 0.0591(7) Uani 1 1 d . . . . .
F00L F 0.36062(19) 0.58771(17) 0.66899(9) 0.0610(7) Uani 1 1 d . . . . .
N2 N 0.75322(18) 0.52228(16) 0.66945(7) 0.0213(4) Uani 1 1 d . . . . .
F00O F 0.2605(2) 0.65713(19) 0.70233(7) 0.0567(6) Uani 1 1 d . . . . .
F00P F 0.6696(2) 0.66570(18) 0.93105(7) 0.0597(6) Uani 1 1 d . . . . .
N5 N 0.47220(18) 0.35794(16) 0.71435(7) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.65045(19) 0.28594(16) 0.72131(7) 0.0218(4) Uani 1 1 d . . . . .
F00S F 0.4409(2) 0.74391(19) 0.68853(8) 0.0652(7) Uani 1 1 d . . . . .
F00T F 0.2723(2) 0.00849(18) 0.55493(9) 0.0665(7) Uani 1 1 d . . . . .
N6 N 0.60078(19) 0.52662(16) 0.76979(7) 0.0216(4) Uani 1 1 d . . . . .
N1 N 0.5204(2) 0.29417(18) 0.82079(8) 0.0266(5) Uani 1 1 d . . . . .
F00W F 0.6970(2) 0.7727(2) 0.98591(8) 0.0666(7) Uani 1 1 d . . . . .
F00X F 0.6409(3) 0.79960(19) 0.92453(9) 0.0720(8) Uani 1 1 d . . . . .
F00Y F 0.2976(3) 0.7633(2) 0.65560(8) 0.0714(8) Uani 1 1 d . . . . .
F00Z F 0.0743(2) -0.0414(2) 0.61281(8) 0.0810(10) Uani 1 1 d . . . . .
F010 F 0.8623(3) 0.08746(19) 0.80993(9) 0.0738(8) Uani 1 1 d . . . . .
F011 F 0.4937(2) 0.6574(2) 0.92071(7) 0.0645(7) Uani 1 1 d . . . . .
F012 F 0.8848(2) 0.22651(19) 0.78739(10) 0.0727(8) Uani 1 1 d . . . . .
F013 F 0.1083(2) -0.1163(2) 0.55735(9) 0.0851(10) Uani 1 1 d . . . . .
C014 C 0.9999(2) 0.6633(2) 0.65376(9) 0.0244(6) Uani 1 1 d . . . . .
F015 F 0.9249(2) 0.1233(2) 0.74842(9) 0.0714(7) Uani 1 1 d . . . . .
C016 C 0.3530(2) 0.2990(2) 0.65281(9) 0.0253(6) Uani 1 1 d . . . . .
H016 H 0.346173 0.279312 0.624337 0.030 Uiso 1 1 calc R U . . .
C017 C 0.6240(2) 0.3764(2) 0.58289(9) 0.0251(6) Uani 1 1 d . . . . .
C018 C 0.5690(2) 0.1161(2) 0.70532(9) 0.0280(6) Uani 1 1 d . . . . .
H018 H 0.503335 0.058485 0.703126 0.034 Uiso 1 1 calc R U . . .
C019 C 0.9931(2) 0.7015(2) 0.61653(9) 0.0271(6) Uani 1 1 d . . . . .
H019 H 1.003103 0.765321 0.613786 0.033 Uiso 1 1 calc R U . . .
C01A C 0.8639(2) 0.55894(19) 0.77599(9) 0.0253(6) Uani 1 1 d . . . . .
H01A H 0.834447 0.602041 0.767037 0.030 Uiso 1 1 calc R U . . .
C01B C 0.4562(2) 0.3304(2) 0.67404(9) 0.0245(6) Uani 1 1 d . . . . .
H01B H 0.518956 0.332596 0.659354 0.029 Uiso 1 1 calc R U . . .
C01C C 0.5174(2) 0.6390(2) 0.76371(9) 0.0254(6) Uani 1 1 d . . . . .
H01C H 0.477999 0.664177 0.746776 0.030 Uiso 1 1 calc R U . . .
C01D C 0.8388(2) 0.4092(2) 0.79103(9) 0.0257(6) Uani 1 1 d . . . . .
H01D H 0.790816 0.344411 0.793110 0.031 Uiso 1 1 calc R U . . .
C01E C 0.8688(2) 0.8695(2) 0.67287(10) 0.0287(6) Uani 1 1 d . . . . .
H01E H 0.885002 0.894376 0.647042 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7060(2) 0.48053(19) 0.69639(9) 0.0218(5) Uani 1 1 d . . . . .
C01G C 0.9775(2) 0.5648(2) 0.64447(9) 0.0222(5) Uani 1 1 d . . . . .
C01H C 0.9759(2) 0.5946(2) 0.78914(9) 0.0287(6) Uani 1 1 d . . . . .
H01H H 1.020968 0.660840 0.789189 0.034 Uiso 1 1 calc R U . . .
C01I C 0.3810(2) 0.3534(2) 0.73411(9) 0.0237(5) Uani 1 1 d . . . . .
H01I H 0.389497 0.371569 0.762750 0.028 Uiso 1 1 calc R U . . .
C01J C 0.5451(2) 0.5659(2) 0.74783(9) 0.0225(5) Uani 1 1 d . . . . .
H01J H 0.523646 0.542149 0.719946 0.027 Uiso 1 1 calc R U . . .
C01K C 0.9144(3) 0.9286(2) 0.70859(10) 0.0327(7) Uani 1 1 d . . . . .
H01K H 0.962905 0.993483 0.707091 0.039 Uiso 1 1 calc R U . . .
C01L C 0.6043(2) 0.6342(2) 0.82710(9) 0.0272(6) Uani 1 1 d . . . . .
H01L H 0.626022 0.656457 0.855110 0.033 Uiso 1 1 calc R U . . .
C01M C 0.5618(2) 0.2007(2) 0.71819(9) 0.0240(5) Uani 1 1 d . . . . .
H01M H 0.490830 0.199014 0.725243 0.029 Uiso 1 1 calc R U . . .
C01N C 0.3486(3) 0.0495(2) 0.78506(9) 0.0294(6) Uani 1 1 d . . . . .
C01O C 0.7614(2) 0.2019(2) 0.69774(9) 0.0269(6) Uani 1 1 d . . . . .
H01O H 0.832981 0.204952 0.690805 0.032 Uiso 1 1 calc R U . . .
C01P C 0.6706(2) 0.1142(2) 0.69553(9) 0.0270(6) Uani 1 1 d . . . . .
C01Q C 0.6772(2) 0.3317(2) 0.60533(9) 0.0263(6) Uani 1 1 d . . . . .
H01Q H 0.747771 0.368265 0.619498 0.032 Uiso 1 1 calc R U . . .
C01R C 0.7994(2) 0.7739(2) 0.67474(9) 0.0243(6) Uani 1 1 d . . . . .
C1 C 0.5609(2) 0.3385(2) 0.79364(9) 0.0245(6) Uani 1 1 d . . . . .
C01T C 0.5470(2) 0.6755(2) 0.80405(9) 0.0261(6) Uani 1 1 d . . . . .
C01U C 0.9588(2) 0.5434(2) 0.60104(9) 0.0254(6) Uani 1 1 d . . . . .
C01V C 0.2594(2) 0.2960(2) 0.67287(9) 0.0245(6) Uani 1 1 d . . . . .
C01W C 0.2757(2) 0.3235(2) 0.71473(9) 0.0263(6) Uani 1 1 d . . . . .
H01W H 0.214187 0.321750 0.730073 0.032 Uiso 1 1 calc R U . . .
C01X C 0.6292(2) 0.5619(2) 0.80943(9) 0.0257(6) Uani 1 1 d . . . . .
H01X H 0.668164 0.535258 0.825792 0.031 Uiso 1 1 calc R U . . .
C01Y C 0.9502(2) 0.4403(2) 0.80427(10) 0.0305(6) Uani 1 1 d . . . . .
H01Y H 0.976921 0.396912 0.814790 0.037 Uiso 1 1 calc R U . . .
C01Z C 0.8202(3) 0.7990(2) 0.74865(10) 0.0309(6) Uani 1 1 d . . . . .
H01Z H 0.802702 0.775042 0.774597 0.037 Uiso 1 1 calc R U . . .
C020 C 0.5202(2) 0.3212(2) 0.56206(9) 0.0294(6) Uani 1 1 d . . . . .
H020 H 0.483960 0.350669 0.546055 0.035 Uiso 1 1 calc R U . . .
C021 C 0.7486(2) 0.2850(2) 0.70996(9) 0.0241(5) Uani 1 1 d . . . . .
H021 H 0.811982 0.343995 0.710364 0.029 Uiso 1 1 calc R U . . .
C022 C 1.0289(2) 0.7164(2) 0.69523(10) 0.0287(6) Uani 1 1 d . . . . .
H02A H 1.028733 0.779727 0.693813 0.043 Uiso 1 1 calc R U . . .
H02B H 1.103570 0.723103 0.704972 0.043 Uiso 1 1 calc R U . . .
H02C H 0.973525 0.681356 0.714197 0.043 Uiso 1 1 calc R U . . .
C023 C 0.3384(3) -0.0301(2) 0.75924(10) 0.0327(7) Uani 1 1 d . . . . .
H023 H 0.373238 -0.070220 0.767366 0.039 Uiso 1 1 calc R U . . .
C024 C 0.9828(2) 0.5002(2) 0.67513(10) 0.0274(6) Uani 1 1 d . . . . .
H02D H 0.940609 0.433812 0.664024 0.041 Uiso 1 1 calc R U . . .
H02E H 0.950052 0.512944 0.700276 0.041 Uiso 1 1 calc R U . . .
H02F H 1.061162 0.511185 0.681283 0.041 Uiso 1 1 calc R U . . .
C025 C 0.1463(2) 0.2624(2) 0.65040(10) 0.0296(6) Uani 1 1 d . . . . .
H025 H 0.156604 0.254835 0.620420 0.036 Uiso 1 1 calc R U . . .
F026 F 0.9977(3) 0.2255(3) 0.83711(11) 0.1063(12) Uani 1 1 d . . . . .
C027 C 0.6274(3) 0.2332(2) 0.60709(10) 0.0326(7) Uani 1 1 d . . . . .
H027 H 0.664403 0.202517 0.622022 0.039 Uiso 1 1 calc R U . . .
C028 C 0.5234(3) 0.7579(2) 0.82323(10) 0.0310(6) Uani 1 1 d . . . . .
H028 H 0.491612 0.740549 0.850360 0.037 Uiso 1 1 calc R U . . .
C029 C 0.7480(2) 0.7646(2) 0.58786(9) 0.0276(6) Uani 1 1 d . . . . .
C02A C 0.7761(2) 0.7391(2) 0.71329(9) 0.0274(6) Uani 1 1 d . . . . .
H02G H 0.729476 0.673836 0.715043 0.033 Uiso 1 1 calc R U . . .
C02B C 0.8417(3) 0.8083(2) 0.56577(10) 0.0340(7) Uani 1 1 d . . . . .
H02H H 0.909052 0.801005 0.572142 0.041 Uiso 1 1 calc R U . . .
C02C C 0.6965(2) 0.5919(2) 0.50659(9) 0.0303(6) Uani 1 1 d . . . . .
H02I H 0.684871 0.641042 0.522474 0.036 Uiso 1 1 calc R U . . .
C02D C 0.8898(3) 0.8936(2) 0.74647(10) 0.0320(6) Uani 1 1 d . . . . .
H02J H 0.920732 0.934592 0.770851 0.038 Uiso 1 1 calc R U . . .
C02E C 0.9517(3) 0.4540(2) 0.57713(10) 0.0319(7) Uani 1 1 d . . . . .
H02K H 1.026189 0.462626 0.568343 0.048 Uiso 1 1 calc R U . . .
H02L H 0.899820 0.439779 0.553014 0.048 Uiso 1 1 calc R U . . .
H02M H 0.924427 0.400962 0.594406 0.048 Uiso 1 1 calc R U . . .
C02F C 0.6035(2) 0.6130(2) 0.63209(9) 0.0259(6) Uani 1 1 d . . . . .
H02N H 0.593791 0.578251 0.656874 0.031 Uiso 1 1 calc R U . . .
H02O H 0.556514 0.650005 0.633552 0.031 Uiso 1 1 calc R U . . .
F02G F 1.0642(3) 0.2599(2) 0.77697(14) 0.1124(14) Uani 1 1 d . . . . .
C02H C 0.6960(2) 0.5126(2) 0.52490(9) 0.0272(6) Uani 1 1 d . . . . .
C02I C 0.9688(2) 0.6284(2) 0.58363(9) 0.0265(6) Uani 1 1 d . . . . .
F02J F 0.2338(3) 0.0828(2) 0.60954(14) 0.1154(15) Uani 1 1 d . . . . .
C02K C 1.0231(2) 0.5343(2) 0.80230(10) 0.0308(6) Uani 1 1 d . . . . .
C02L C 0.5232(3) 0.1802(2) 0.58683(10) 0.0357(7) Uani 1 1 d . . . . .
H02P H 0.488554 0.113246 0.588361 0.043 Uiso 1 1 calc R U . . .
C02M C 0.7306(3) 0.5285(3) 0.44156(10) 0.0381(8) Uani 1 1 d . . . . .
H02Q H 0.742394 0.534186 0.413237 0.046 Uiso 1 1 calc R U . . .
C02N C 0.5694(2) 0.5426(2) 0.59335(9) 0.0275(6) Uani 1 1 d . . . . .
H02R H 0.551840 0.573213 0.570272 0.033 Uiso 1 1 calc R U . . .
H02S H 0.501015 0.486016 0.597962 0.033 Uiso 1 1 calc R U . . .
F02O F 0.2305(4) -0.0624(3) 0.61220(10) 0.1106(13) Uani 1 1 d . . . . .
C02P C 0.6492(3) 0.7758(2) 0.57806(10) 0.0354(7) Uani 1 1 d . . . . .
H02T H 0.584681 0.746400 0.593029 0.042 Uiso 1 1 calc R U . . .
F02Q F 0.1097(3) 0.0259(4) 0.55360(13) 0.1219(16) Uani 1 1 d . . . . .
C02R C 0.4392(3) 0.7794(2) 0.79769(11) 0.0362(7) Uani 1 1 d . . . . .
H02U H 0.472108 0.804180 0.772254 0.054 Uiso 1 1 calc R U . . .
H02V H 0.419642 0.827099 0.813202 0.054 Uiso 1 1 calc R U . . .
H02W H 0.371409 0.720895 0.791135 0.054 Uiso 1 1 calc R U . . .
C02S C 0.5693(3) 0.0783(2) 0.81803(10) 0.0325(7) Uani 1 1 d . . . . .
H02X H 0.585369 0.030516 0.832441 0.039 Uiso 1 1 calc R U . . .
H02Y H 0.564981 0.060324 0.788199 0.039 Uiso 1 1 calc R U . . .
C02U C 0.2950(3) 0.1065(2) 0.77327(11) 0.0338(7) Uani 1 1 d . . . . .
H02Z H 0.301348 0.160997 0.790604 0.041 Uiso 1 1 calc R U . . .
C02V C 0.3700(3) -0.0315(2) 0.85839(10) 0.0337(7) Uani 1 1 d . . . . .
C02W C 0.6796(3) 0.0210(2) 0.68317(11) 0.0370(7) Uani 1 1 d . . . . .
H02 H 0.758132 0.034927 0.675629 0.044 Uiso 1 1 calc R U . . .
C02X C 0.7136(3) 0.4412(2) 0.50060(10) 0.0336(7) Uani 1 1 d . . . . .
H1 H 0.714340 0.387155 0.512563 0.040 Uiso 1 1 calc R U . . .
C02Y C 0.7300(3) 0.4493(3) 0.45915(10) 0.0386(8) Uani 1 1 d . . . . .
H2 H 0.740823 0.400324 0.442789 0.046 Uiso 1 1 calc R U . . .
C02Z C 0.7142(3) 0.5986(3) 0.46523(10) 0.0359(7) Uani 1 1 d . . . . .
H3 H 0.714846 0.652909 0.453063 0.043 Uiso 1 1 calc R U . . .
C030 C 0.8370(3) 0.8626(3) 0.53434(11) 0.0420(8) Uani 1 1 d . . . . .
H030 H 0.901501 0.892588 0.519416 0.050 Uiso 1 1 calc R U . . .
C031 C 0.6630(3) 0.1758(3) 0.82852(10) 0.0355(7) Uani 1 1 d . . . . .
H03A H 0.663413 0.218323 0.807295 0.043 Uiso 1 1 calc R U . . .
H03B H 0.736144 0.170526 0.829376 0.043 Uiso 1 1 calc R U . . .
C032 C 0.4703(3) 0.2238(2) 0.56470(10) 0.0351(7) Uani 1 1 d . . . . .
H032 H 0.399017 0.187027 0.551104 0.042 Uiso 1 1 calc R U . . .
C033 C 0.3721(3) 0.1777(3) 0.91916(11) 0.0436(9) Uani 1 1 d . . . . .
C034 C 0.2329(3) 0.0838(3) 0.73641(12) 0.0418(8) Uani 1 1 d . . . . .
H034 H 0.195124 0.122029 0.728682 0.050 Uiso 1 1 calc R U . . .
F035 F 1.0429(3) 0.1204(3) 0.79551(15) 0.1231(16) Uani 1 1 d . . . . .
C036 C 0.0947(3) 0.3353(3) 0.65756(11) 0.0357(7) Uani 1 1 d . . . . .
H03C H 0.078780 0.340455 0.686486 0.053 Uiso 1 1 calc R U . . .
H03D H 0.024881 0.314669 0.640484 0.053 Uiso 1 1 calc R U . . .
H03E H 0.147459 0.397516 0.650312 0.053 Uiso 1 1 calc R U . . .
C037 C 0.9731(3) 0.6430(3) 0.53896(10) 0.0347(7) Uani 1 1 d . . . . .
H03F H 0.943841 0.690899 0.533679 0.052 Uiso 1 1 calc R U . . .
H03G H 0.927435 0.582748 0.522859 0.052 Uiso 1 1 calc R U . . .
H03H H 1.050919 0.665094 0.531131 0.052 Uiso 1 1 calc R U . . .
C038 C 0.2783(3) -0.0513(3) 0.72204(11) 0.0377(7) Uani 1 1 d . . . . .
H038 H 0.273247 -0.104797 0.704251 0.045 Uiso 1 1 calc R U . . .
C039 C 0.6721(3) 0.1538(3) 0.91437(10) 0.0387(7) Uani 1 1 d . . . . .
C03A C 0.7553(3) 0.3415(3) 0.89052(11) 0.0409(8) Uani 1 1 d . . . . .
C03B C 0.6456(3) 0.8299(3) 0.54635(12) 0.0447(8) Uani 1 1 d . . . . .
H03I H 0.578403 0.837184 0.539588 0.054 Uiso 1 1 calc R U . . .
C03C C 0.2251(3) 0.0060(3) 0.71076(11) 0.0415(8) Uani 1 1 d . . . . .
H03J H 0.183242 -0.008468 0.685198 0.050 Uiso 1 1 calc R U . . .
C03D C 0.7400(3) 0.4241(3) 0.88556(11) 0.0429(8) Uani 1 1 d . . . . .
H03K H 0.669818 0.419496 0.874532 0.051 Uiso 1 1 calc R U . . .
C03E C 0.7318(3) 0.0988(3) 0.90291(12) 0.0455(9) Uani 1 1 d . . . . .
H03L H 0.756404 0.098546 0.875880 0.055 Uiso 1 1 calc R U . . .
C03F C 0.4365(3) -0.0541(2) 0.88696(10) 0.0366(7) Uani 1 1 d . . . . .
H03M H 0.512769 -0.012078 0.893212 0.044 Uiso 1 1 calc R U . . .
C03G C 0.2583(3) -0.0927(3) 0.85046(11) 0.0398(8) Uani 1 1 d . . . . .
H03N H 0.212646 -0.077941 0.831551 0.048 Uiso 1 1 calc R U . . .
C03H C 0.7397(3) 0.8730(3) 0.52476(12) 0.0451(9) Uani 1 1 d . . . . .
H03O H 0.737087 0.910001 0.503185 0.054 Uiso 1 1 calc R U . . .
C03I C 0.4566(4) 0.2709(3) 0.92945(10) 0.0423(8) Uani 1 1 d . . . . .
H03P H 0.516742 0.287647 0.949540 0.051 Uiso 1 1 calc R U . . .
C03J C 0.6534(3) -0.0414(2) 0.71851(12) 0.0396(8) Uani 1 1 d . . . . .
H03Q H 0.575078 -0.058838 0.725075 0.059 Uiso 1 1 calc R U . . .
H03R H 0.702858 -0.006344 0.742556 0.059 Uiso 1 1 calc R U . . .
H03S H 0.665205 -0.099283 0.710673 0.059 Uiso 1 1 calc R U . . .
C03K C 0.2787(4) -0.1973(3) 0.89787(12) 0.0509(10) Uani 1 1 d . . . . .
H03T H 0.246886 -0.253562 0.911516 0.061 Uiso 1 1 calc R U . . .
C03L C 0.3900(4) -0.1377(3) 0.90571(11) 0.0432(8) Uani 1 1 d . . . . .
H03U H 0.435274 -0.154046 0.924128 0.052 Uiso 1 1 calc R U . . .
C03M C 0.0669(3) 0.1655(2) 0.66303(12) 0.0401(8) Uani 1 1 d . . . . .
H03V H 0.101519 0.119798 0.658816 0.060 Uiso 1 1 calc R U . . .
H03W H -0.003894 0.142514 0.646342 0.060 Uiso 1 1 calc R U . . .
H03X H 0.052144 0.172038 0.692019 0.060 Uiso 1 1 calc R U . . .
C03N C 1.1478(3) 0.5670(2) 0.81207(12) 0.0406(8) Uani 1 1 d . . . . .
H03Y H 1.184634 0.637116 0.809751 0.049 Uiso 1 1 calc R U . . .
C03O C 0.6347(3) 0.8467(3) 0.83100(12) 0.0421(8) Uani 1 1 d . . . . .
H03Z H 0.688615 0.830750 0.846706 0.063 Uiso 1 1 calc R U . . .
H H 0.621378 0.897801 0.846513 0.063 Uiso 1 1 calc R U . . .
HA H 0.664857 0.867881 0.804730 0.063 Uiso 1 1 calc R U . . .
C03P C 0.4364(3) 0.3340(3) 0.90495(11) 0.0399(8) Uani 1 1 d . . . . .
C03Q C 0.3408(3) 0.2796(3) 0.87811(11) 0.0423(8) Uani 1 1 d . . . . .
C03R C 1.1964(3) 0.5172(3) 0.78080(14) 0.0492(9) Uani 1 1 d . . . . .
H03 H 1.277174 0.539037 0.787068 0.074 Uiso 1 1 calc R U . . .
HB H 1.183320 0.532682 0.753244 0.074 Uiso 1 1 calc R U . . .
HC H 1.159785 0.448141 0.782034 0.074 Uiso 1 1 calc R U . . .
C03S C 0.2992(3) 0.1831(3) 0.88734(12) 0.0460(9) Uani 1 1 d . . . . .
C03U C 0.7554(4) 0.0450(3) 0.93046(14) 0.0559(10) Uani 1 1 d . . . . .
H4 H 0.796271 0.008099 0.922451 0.067 Uiso 1 1 calc R U . . .
C03V C 0.8252(4) 0.5140(3) 0.89634(13) 0.0532(10) Uani 1 1 d . . . . .
H5 H 0.813416 0.569991 0.892549 0.064 Uiso 1 1 calc R U . . .
C03W C 0.2129(4) -0.1755(3) 0.87012(12) 0.0488(9) Uani 1 1 d . . . . .
H6 H 0.136361 -0.217335 0.864511 0.059 Uiso 1 1 calc R U . . .
C03X C 0.4971(4) 0.4398(3) 0.90886(13) 0.0500(10) Uani 1 1 d . . . . .
H7 H 0.447744 0.468803 0.919895 0.075 Uiso 1 1 calc R U . . .
HD H 0.519389 0.461500 0.881853 0.075 Uiso 1 1 calc R U . . .
HE H 0.564039 0.458788 0.927411 0.075 Uiso 1 1 calc R U . . .
C03Y C 0.5988(4) -0.0334(3) 0.64587(13) 0.0552(10) Uani 1 1 d . . . . .
H8 H 0.610238 -0.091022 0.637167 0.083 Uiso 1 1 calc R U . . .
HF H 0.613527 0.007497 0.623334 0.083 Uiso 1 1 calc R U . . .
HG H 0.521183 -0.051162 0.653427 0.083 Uiso 1 1 calc R U . . .
C03Z C 0.6390(4) 0.1548(3) 0.95419(12) 0.0574(11) Uani 1 1 d . . . . .
H9 H 0.600783 0.193432 0.962917 0.069 Uiso 1 1 calc R U . . .
C040 C 0.2886(4) 0.3204(3) 0.84801(13) 0.0543(10) Uani 1 1 d . . . . .
H04A H 0.234682 0.340637 0.861622 0.081 Uiso 1 1 calc R U . . .
H04B H 0.249774 0.271812 0.825336 0.081 Uiso 1 1 calc R U . . .
H04C H 0.347090 0.375359 0.837354 0.081 Uiso 1 1 calc R U . . .
C042 C 0.7195(6) 0.0448(4) 0.96950(15) 0.0790(16) Uani 1 1 d . . . . .
H042 H 0.734636 0.007020 0.988390 0.095 Uiso 1 1 calc R U . . .
C043 C 1.1743(3) 0.5487(4) 0.85532(14) 0.0623(12) Uani 1 1 d . . . . .
H04D H 1.142625 0.479953 0.857743 0.094 Uiso 1 1 calc R U . . .
H04E H 1.141483 0.579600 0.875139 0.094 Uiso 1 1 calc R U . . .
H04F H 1.255761 0.574879 0.860871 0.094 Uiso 1 1 calc R U . . .
C044 C 0.3459(5) 0.0927(3) 0.94303(13) 0.0604(12) Uani 1 1 d . . . . .
H04G H 0.415969 0.090210 0.953010 0.091 Uiso 1 1 calc R U . . .
H04H H 0.302086 0.034490 0.925287 0.091 Uiso 1 1 calc R U . . .
H04I H 0.302490 0.097940 0.966364 0.091 Uiso 1 1 calc R U . . .
C045 C 0.1888(3) 0.1062(3) 0.87178(16) 0.0616(12) Uani 1 1 d . . . . .
H04J H 0.128022 0.118188 0.884610 0.092 Uiso 1 1 calc R U . . .
H04K H 0.185896 0.044359 0.878549 0.092 Uiso 1 1 calc R U . . .
H04L H 0.180058 0.105647 0.841987 0.092 Uiso 1 1 calc R U . . .
C046 C 0.9260(4) 0.5204(4) 0.91248(14) 0.0634(12) Uani 1 1 d . . . . .
H046 H 0.983522 0.581053 0.921181 0.076 Uiso 1 1 calc R U . . .
C047 C 0.8590(4) 0.3485(4) 0.90557(18) 0.0722(15) Uani 1 1 d . . . . .
C049 C 0.6619(6) 0.0989(4) 0.98120(14) 0.0830(18) Uani 1 1 d . . . . .
H049 H 0.637282 0.098255 1.008241 0.100 Uiso 1 1 calc R U . . .
C04A C 0.9446(4) 0.4384(4) 0.91618(19) 0.0804(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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
N5 Ru1 N3 178.10(9) . . ?
N5 Ru1 N4 89.18(9) . . ?
N4 Ru1 N3 91.63(9) . . ?
N6 Ru1 N3 91.49(9) . . ?
N6 Ru1 N5 87.78(9) . . ?
N6 Ru1 N4 175.91(9) . . ?
C2 Ru1 N3 86.72(10) . . ?
C2 Ru1 N5 91.54(10) . . ?
C2 Ru1 N4 91.07(10) . . ?
C2 Ru1 N6 91.74(10) . . ?
C1 Ru1 N3 92.26(10) . . ?
C1 Ru1 N5 89.49(10) . . ?
C1 Ru1 N4 87.78(10) . . ?
C1 Ru1 N6 89.46(10) . . ?
C1 Ru1 C2 178.45(10) . . ?
P4 Fe2 P3 81.83(3) . . ?
N2 Fe2 P4 90.91(7) . . ?
N2 Fe2 P3 91.89(7) . . ?
N2 Fe2 C014 100.92(10) . . ?
N2 Fe2 C019 137.42(11) . . ?
N2 Fe2 C01G 90.23(10) . . ?
N2 Fe2 C01U 116.77(10) . . ?
N2 Fe2 C02I 154.52(10) . . ?
C014 Fe2 P4 165.46(8) . . ?
C014 Fe2 P3 105.95(8) . . ?
C019 Fe2 P4 131.46(9) . . ?
C019 Fe2 P3 90.56(8) . . ?
C019 Fe2 C014 38.29(11) . . ?
C019 Fe2 C02I 38.82(11) . . ?
C01G Fe2 P4 133.77(8) . . ?
C01G Fe2 P3 144.30(8) . . ?
C01G Fe2 C014 38.97(10) . . ?
C01G Fe2 C019 64.88(11) . . ?
C01G Fe2 C01U 39.17(11) . . ?
C01G Fe2 C02I 65.27(11) . . ?
C01U Fe2 P4 101.89(8) . . ?
C01U Fe2 P3 150.82(8) . . ?
C01U Fe2 C014 65.27(11) . . ?
C01U Fe2 C019 65.06(11) . . ?
C01U Fe2 C02I 38.89(11) . . ?
C02I Fe2 P4 100.97(8) . . ?
C02I Fe2 P3 111.94(8) . . ?
C02I Fe2 C014 64.87(11) . . ?
P2 Fe1 P1 82.06(3) . . ?
N1 Fe1 P1 94.57(8) . . ?
N1 Fe1 P2 88.00(8) . . ?
N1 Fe1 C033 158.49(13) . . ?
N1 Fe1 C03I 130.76(13) . . ?
N1 Fe1 C03P 97.51(12) . . ?
N1 Fe1 C03Q 93.67(12) . . ?
N1 Fe1 C03S 123.76(14) . . ?
C033 Fe1 P1 99.64(10) . . ?
C033 Fe1 P2 109.81(12) . . ?
C033 Fe1 C03I 39.25(14) . . ?
C033 Fe1 C03P 64.62(13) . . ?
C033 Fe1 C03Q 64.94(15) . . ?
C033 Fe1 C03S 39.12(16) . . ?
C03I Fe1 P1 134.49(10) . . ?
C03I Fe1 P2 94.13(12) . . ?
C03I Fe1 C03P 38.00(13) . . ?
C03I Fe1 C03Q 64.39(15) . . ?
C03I Fe1 C03S 65.25(16) . . ?
C03P Fe1 P1 159.78(11) . . ?
C03P Fe1 P2 114.43(11) . . ?
C03Q Fe1 P1 124.93(11) . . ?
C03Q Fe1 P2 152.61(11) . . ?
C03Q Fe1 C03P 38.24(15) . . ?
C03S Fe1 P1 95.31(10) . . ?
C03S Fe1 P2 148.22(12) . . ?
C03S Fe1 C03P 64.48(14) . . ?
C03S Fe1 C03Q 38.62(14) . . ?
C017 P4 Fe2 114.78(10) . . ?
C017 P4 C02H 102.17(14) . . ?
C017 P4 C02N 104.60(13) . . ?
C02H P4 Fe2 120.76(10) . . ?
C02H P4 C02N 105.27(14) . . ?
C02N P4 Fe2 107.80(10) . . ?
C01R P3 Fe2 111.54(9) . . ?
C01R P3 C029 105.74(13) . . ?
C01R P3 C02F 109.67(13) . . ?
C029 P3 Fe2 123.34(10) . . ?
C029 P3 C02F 103.83(14) . . ?
C02F P3 Fe2 101.93(9) . . ?
C01N P1 Fe1 115.86(10) . . ?
C01N P1 C02S 103.96(14) . . ?
C01N P1 C02V 102.72(15) . . ?
C02S P1 Fe1 108.32(11) . . ?
C02V P1 Fe1 120.87(10) . . ?
C02V P1 C02S 103.24(15) . . ?
C031 P2 Fe1 101.71(11) . . ?
C039 P2 Fe1 122.86(13) . . ?
C039 P2 C031 103.80(16) . . ?
C03A P2 Fe1 116.42(12) . . ?
C03A P2 C031 108.40(17) . . ?
C03A P2 C039 102.40(16) . . ?
F00F P008 F00L 90.47(13) . . ?
F00K P008 F00F 89.87(12) . . ?
F00K P008 F00L 88.91(15) . . ?
F00K P008 F00O 89.61(13) . . ?
F00O P008 F00F 179.37(15) . . ?
F00O P008 F00L 89.17(14) . . ?
F00S P008 F00F 89.62(13) . . ?
F00S P008 F00K 177.71(16) . . ?
F00S P008 F00L 88.86(15) . . ?
F00S P008 F00O 90.89(14) . . ?
F00Y P008 F00F 90.30(14) . . ?
F00Y P008 F00K 90.54(17) . . ?
F00Y P008 F00L 179.05(16) . . ?
F00Y P008 F00O 90.05(14) . . ?
F00Y P008 F00S 91.70(17) . . ?
F00H P009 F00P 179.46(16) . . ?
F00J P009 F00H 90.24(14) . . ?
F00J P009 F00P 90.30(14) . . ?
F00J P009 F00W 90.07(16) . . ?
F00J P009 F00X 179.87(19) . . ?
F00J P009 F011 90.46(15) . . ?
F00W P009 F00H 90.00(13) . . ?
F00W P009 F00P 90.00(14) . . ?
F00W P009 F00X 89.81(18) . . ?
F00W P009 F011 179.45(19) . . ?
F00X P009 F00H 89.82(15) . . ?
F00X P009 F00P 89.64(15) . . ?
F011 P009 F00H 90.12(14) . . ?
F011 P009 F00P 89.88(15) . . ?
F011 P009 F00X 89.66(16) . . ?
F012 P6 F010 89.00(15) . . ?
F012 P6 F015 87.88(17) . . ?
F012 P6 F02G 90.4(2) . . ?
F015 P6 F010 87.60(16) . . ?
F026 P6 F010 91.1(2) . . ?
F026 P6 F012 89.1(2) . . ?
F026 P6 F015 176.7(2) . . ?
F026 P6 F02G 89.7(2) . . ?
F026 P6 F035 96.1(2) . . ?
F02G P6 F010 179.0(2) . . ?
F02G P6 F015 91.6(2) . . ?
F035 P6 F010 91.6(2) . . ?
F035 P6 F012 174.8(2) . . ?
F035 P6 F015 87.0(2) . . ?
F035 P6 F02G 88.9(2) . . ?
F00T P5 F013 89.34(15) . . ?
F00T P5 F02O 87.66(19) . . ?
F00Z P5 F00T 175.1(2) . . ?
F00Z P5 F013 90.02(15) . . ?
F00Z P5 F02J 90.15(17) . . ?
F00Z P5 F02O 87.4(2) . . ?
F013 P5 F02O 88.3(2) . . ?
F02J P5 F00T 90.23(18) . . ?
F02J P5 F013 176.9(3) . . ?
F02J P5 F02O 88.7(3) . . ?
F02Q P5 F00T 91.78(17) . . ?
F02Q P5 F00Z 93.1(2) . . ?
F02Q P5 F013 88.4(3) . . ?
F02Q P5 F02J 94.7(3) . . ?
F02Q P5 F02O 176.6(3) . . ?
C01A N3 Ru1 122.15(18) . . ?
C01A N3 C01D 115.6(2) . . ?
C01D N3 Ru1 121.88(19) . . ?
C2 N2 Fe2 177.6(2) . . ?
C01B N5 Ru1 122.26(18) . . ?
C01B N5 C01I 116.5(2) . . ?
C01I N5 Ru1 121.21(19) . . ?
C01M N4 Ru1 119.92(18) . . ?
C021 N4 Ru1 123.90(19) . . ?
C021 N4 C01M 116.1(2) . . ?
C01J N6 Ru1 121.80(19) . . ?
C01J N6 C01X 116.5(2) . . ?
C01X N6 Ru1 121.53(18) . . ?
C1 N1 Fe1 175.1(2) . . ?
C019 C014 Fe2 70.53(16) . . ?
C019 C014 C01G 107.7(3) . . ?
C019 C014 C022 126.4(3) . . ?
C01G C014 Fe2 69.57(15) . . ?
C01G C014 C022 125.9(3) . . ?
C022 C014 Fe2 126.83(19) . . ?
C01B C016 H016 119.8 . . ?
C01B C016 C01V 120.3(3) . . ?
C01V C016 H016 119.8 . . ?
C01Q C017 P4 122.1(2) . . ?
C01Q C017 C020 119.0(3) . . ?
C020 C017 P4 118.9(2) . . ?
C01M C018 H018 119.6 . . ?
C01M C018 C01P 120.8(3) . . ?
C01P C018 H018 119.6 . . ?
Fe2 C019 H019 124.1 . . ?
C014 C019 Fe2 71.18(16) . . ?
C014 C019 H019 125.6 . . ?
C014 C019 C02I 108.9(3) . . ?
C02I C019 Fe2 70.75(16) . . ?
C02I C019 H019 125.6 . . ?
N3 C01A H01A 118.3 . . ?
N3 C01A C01H 123.4(3) . . ?
C01H C01A H01A 118.3 . . ?
N5 C01B C016 123.3(2) . . ?
N5 C01B H01B 118.3 . . ?
C016 C01B H01B 118.3 . . ?
C01J C01C H01C 119.9 . . ?
C01T C01C H01C 119.9 . . ?
C01T C01C C01J 120.2(3) . . ?
N3 C01D H01D 118.2 . . ?
N3 C01D C01Y 123.6(3) . . ?
C01Y C01D H01D 118.2 . . ?
C01K C01E H01E 119.9 . . ?
C01K C01E C01R 120.2(3) . . ?
C01R C01E H01E 119.9 . . ?
N2 C2 Ru1 176.9(2) . . ?
C014 C01G Fe2 71.46(15) . . ?
C014 C01G C01U 108.0(2) . . ?
C014 C01G C024 124.6(3) . . ?
C01U C01G Fe2 70.58(15) . . ?
C01U C01G C024 127.2(3) . . ?
C024 C01G Fe2 127.32(18) . . ?
C01A C01H H01H 119.8 . . ?
C01A C01H C02K 120.5(3) . . ?
C02K C01H H01H 119.8 . . ?
N5 C01I H01I 118.4 . . ?
N5 C01I C01W 123.2(3) . . ?
C01W C01I H01I 118.4 . . ?
N6 C01J C01C 123.4(3) . . ?
N6 C01J H01J 118.3 . . ?
C01C C01J H01J 118.3 . . ?
C01E C01K H01K 119.8 . . ?
C02D C01K C01E 120.5(3) . . ?
C02D C01K H01K 119.8 . . ?
C01T C01L H01L 119.8 . . ?
C01X C01L H01L 119.8 . . ?
C01X C01L C01T 120.3(3) . . ?
N4 C01M C018 123.4(3) . . ?
N4 C01M H01M 118.3 . . ?
C018 C01M H01M 118.3 . . ?
C023 C01N P1 119.6(2) . . ?
C02U C01N P1 121.2(2) . . ?
C02U C01N C023 119.2(3) . . ?
C01P C01O H01O 119.7 . . ?
C021 C01O H01O 119.7 . . ?
C021 C01O C01P 120.7(3) . . ?
C018 C01P C01O 116.0(3) . . ?
C018 C01P C02W 120.8(3) . . ?
C01O C01P C02W 123.2(3) . . ?
C017 C01Q H01Q 119.9 . . ?
C017 C01Q C027 120.2(3) . . ?
C027 C01Q H01Q 119.9 . . ?
C01E C01R P3 121.1(2) . . ?
C01E C01R C02A 118.8(3) . . ?
C02A C01R P3 119.8(2) . . ?
N1 C1 Ru1 177.4(2) . . ?
C01C C01T C01L 116.5(3) . . ?
C01C C01T C028 123.2(3) . . ?
C01L C01T C028 120.2(3) . . ?
C01G C01U Fe2 70.25(15) . . ?
C01G C01U C02E 126.3(3) . . ?
C02E C01U Fe2 132.7(2) . . ?
C02I C01U Fe2 71.17(15) . . ?
C02I C01U C01G 107.9(2) . . ?
C02I C01U C02E 124.9(3) . . ?
C016 C01V C01W 116.3(2) . . ?
C016 C01V C025 121.3(3) . . ?
C01W C01V C025 122.3(3) . . ?
C01I C01W C01V 120.3(3) . . ?
C01I C01W H01W 119.8 . . ?
C01V C01W H01W 119.8 . . ?
N6 C01X C01L 123.1(3) . . ?
N6 C01X H01X 118.5 . . ?
C01L C01X H01X 118.5 . . ?
C01D C01Y H01Y 119.8 . . ?
C01D C01Y C02K 120.3(3) . . ?
C02K C01Y H01Y 119.8 . . ?
C02A C01Z H01Z 119.9 . . ?
C02A C01Z C02D 120.2(3) . . ?
C02D C01Z H01Z 119.9 . . ?
C017 C020 H020 119.8 . . ?
C032 C020 C017 120.3(3) . . ?
C032 C020 H020 119.8 . . ?
N4 C021 C01O 123.0(3) . . ?
N4 C021 H021 118.5 . . ?
C01O C021 H021 118.5 . . ?
C014 C022 H02A 109.5 . . ?
C014 C022 H02B 109.5 . . ?
C014 C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01N C023 H023 119.7 . . ?
C038 C023 C01N 120.6(3) . . ?
C038 C023 H023 119.7 . . ?
C01G C024 H02D 109.5 . . ?
C01G C024 H02E 109.5 . . ?
C01G C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C01V C025 H025 108.1 . . ?
C01V C025 C036 111.3(3) . . ?
C01V C025 C03M 110.9(3) . . ?
C036 C025 H025 108.1 . . ?
C036 C025 C03M 110.3(3) . . ?
C03M C025 H025 108.1 . . ?
C01Q C027 H027 120.2 . . ?
C02L C027 C01Q 119.6(3) . . ?
C02L C027 H027 120.2 . . ?
C01T C028 H028 107.9 . . ?
C01T C028 C02R 113.2(3) . . ?
C01T C028 C03O 109.1(3) . . ?
C02R C028 H028 107.9 . . ?
C02R C028 C03O 110.7(3) . . ?
C03O C028 H028 107.9 . . ?
C02B C029 P3 121.3(2) . . ?
C02B C029 C02P 119.3(3) . . ?
C02P C029 P3 119.4(2) . . ?
C01R C02A H02G 119.7 . . ?
C01Z C02A C01R 120.5(3) . . ?
C01Z C02A H02G 119.7 . . ?
C029 C02B H02H 119.9 . . ?
C029 C02B C030 120.1(3) . . ?
C030 C02B H02H 119.9 . . ?
C02H C02C H02I 120.0 . . ?
C02Z C02C H02I 120.0 . . ?
C02Z C02C C02H 119.9(3) . . ?
C01K C02D H02J 120.1 . . ?
C01Z C02D C01K 119.8(3) . . ?
C01Z C02D H02J 120.1 . . ?
C01U C02E H02K 109.5 . . ?
C01U C02E H02L 109.5 . . ?
C01U C02E H02M 109.5 . . ?
H02K C02E H02L 109.5 . . ?
H02K C02E H02M 109.5 . . ?
H02L C02E H02M 109.5 . . ?
P3 C02F H02N 110.3 . . ?
P3 C02F H02O 110.3 . . ?
H02N C02F H02O 108.6 . . ?
C02N C02F P3 106.97(19) . . ?
C02N C02F H02N 110.3 . . ?
C02N C02F H02O 110.3 . . ?
C02C C02H P4 121.8(2) . . ?
C02C C02H C02X 118.7(3) . . ?
C02X C02H P4 119.4(2) . . ?
C019 C02I Fe2 70.43(15) . . ?
C019 C02I C037 125.6(3) . . ?
C01U C02I Fe2 69.94(15) . . ?
C01U C02I C019 107.5(3) . . ?
C01U C02I C037 126.1(3) . . ?
C037 C02I Fe2 132.9(2) . . ?
C01H C02K C03N 122.7(3) . . ?
C01Y C02K C01H 116.3(3) . . ?
C01Y C02K C03N 121.0(3) . . ?
C027 C02L H02P 119.8 . . ?
C032 C02L C027 120.5(3) . . ?
C032 C02L H02P 119.8 . . ?
C02Y C02M H02Q 120.2 . . ?
C02Z C02M H02Q 120.2 . . ?
C02Z C02M C02Y 119.6(3) . . ?
P4 C02N H02R 109.5 . . ?
P4 C02N H02S 109.5 . . ?
C02F C02N P4 110.92(19) . . ?
C02F C02N H02R 109.5 . . ?
C02F C02N H02S 109.5 . . ?
H02R C02N H02S 108.0 . . ?
C029 C02P H02T 120.0 . . ?
C03B C02P C029 120.0(3) . . ?
C03B C02P H02T 120.0 . . ?
C028 C02R H02U 109.5 . . ?
C028 C02R H02V 109.5 . . ?
C028 C02R H02W 109.5 . . ?
H02U C02R H02V 109.5 . . ?
H02U C02R H02W 109.5 . . ?
H02V C02R H02W 109.5 . . ?
P1 C02S H02X 109.5 . . ?
P1 C02S H02Y 109.5 . . ?
H02X C02S H02Y 108.1 . . ?
C031 C02S P1 110.6(2) . . ?
C031 C02S H02X 109.5 . . ?
C031 C02S H02Y 109.5 . . ?
C01N C02U H02Z 120.0 . . ?
C034 C02U C01N 120.0(3) . . ?
C034 C02U H02Z 120.0 . . ?
C03F C02V P1 119.3(3) . . ?
C03G C02V P1 121.5(3) . . ?
C03G C02V C03F 119.2(3) . . ?
C01P C02W H02 108.7 . . ?
C01P C02W C03J 110.6(3) . . ?
C01P C02W C03Y 111.1(3) . . ?
C03J C02W H02 108.7 . . ?
C03J C02W C03Y 109.2(3) . . ?
C03Y C02W H02 108.7 . . ?
C02H C02X H1 119.9 . . ?
C02Y C02X C02H 120.3(3) . . ?
C02Y C02X H1 119.9 . . ?
C02M C02Y C02X 120.3(3) . . ?
C02M C02Y H2 119.9 . . ?
C02X C02Y H2 119.9 . . ?
C02C C02Z H3 119.4 . . ?
C02M C02Z C02C 121.3(3) . . ?
C02M C02Z H3 119.4 . . ?
C02B C030 H030 119.8 . . ?
C03H C030 C02B 120.3(3) . . ?
C03H C030 H030 119.8 . . ?
P2 C031 H03A 109.9 . . ?
P2 C031 H03B 109.9 . . ?
C02S C031 P2 109.1(2) . . ?
C02S C031 H03A 109.9 . . ?
C02S C031 H03B 109.9 . . ?
H03A C031 H03B 108.3 . . ?
C020 C032 H032 119.8 . . ?
C02L C032 C020 120.3(3) . . ?
C02L C032 H032 119.8 . . ?
C03I C033 Fe1 71.00(19) . . ?
C03I C033 C03S 107.9(3) . . ?
C03I C033 C044 126.9(4) . . ?
C03S C033 Fe1 71.7(2) . . ?
C03S C033 C044 123.8(4) . . ?
C044 C033 Fe1 133.3(3) . . ?
C02U C034 H034 119.8 . . ?
C03C C034 C02U 120.4(3) . . ?
C03C C034 H034 119.8 . . ?
C025 C036 H03C 109.5 . . ?
C025 C036 H03D 109.5 . . ?
C025 C036 H03E 109.5 . . ?
H03C C036 H03D 109.5 . . ?
H03C C036 H03E 109.5 . . ?
H03D C036 H03E 109.5 . . ?
C02I C037 H03F 109.5 . . ?
C02I C037 H03G 109.5 . . ?
C02I C037 H03H 109.5 . . ?
H03F C037 H03G 109.5 . . ?
H03F C037 H03H 109.5 . . ?
H03G C037 H03H 109.5 . . ?
C023 C038 H038 120.3 . . ?
C023 C038 C03C 119.5(3) . . ?
C03C C038 H038 120.3 . . ?
C03E C039 P2 120.9(3) . . ?
C03Z C039 P2 120.3(3) . . ?
C03Z C039 C03E 118.8(3) . . ?
C03D C03A P2 120.8(3) . . ?
C03D C03A C047 119.1(4) . . ?
C047 C03A P2 120.1(3) . . ?
C02P C03B H03I 120.0 . . ?
C03H C03B C02P 119.9(3) . . ?
C03H C03B H03I 120.0 . . ?
C034 C03C C038 120.3(3) . . ?
C034 C03C H03J 119.8 . . ?
C038 C03C H03J 119.8 . . ?
C03A C03D H03K 119.2 . . ?
C03A C03D C03V 121.7(4) . . ?
C03V C03D H03K 119.2 . . ?
C039 C03E H03L 119.7 . . ?
C03U C03E C039 120.7(4) . . ?
C03U C03E H03L 119.7 . . ?
C02V C03F H03M 120.2 . . ?
C03L C03F C02V 119.7(4) . . ?
C03L C03F H03M 120.2 . . ?
C02V C03G H03N 120.0 . . ?
C02V C03G C03W 120.1(4) . . ?
C03W C03G H03N 120.0 . . ?
C030 C03H C03B 120.3(3) . . ?
C030 C03H H03O 119.8 . . ?
C03B C03H H03O 119.8 . . ?
Fe1 C03I H03P 122.9 . . ?
C033 C03I Fe1 69.75(19) . . ?
C033 C03I H03P 125.7 . . ?
C03P C03I Fe1 73.3(2) . . ?
C03P C03I C033 108.7(4) . . ?
C03P C03I H03P 125.7 . . ?
C02W C03J H03Q 109.5 . . ?
C02W C03J H03R 109.5 . . ?
C02W C03J H03S 109.5 . . ?
H03Q C03J H03R 109.5 . . ?
H03Q C03J H03S 109.5 . . ?
H03R C03J H03S 109.5 . . ?
C03L C03K H03T 119.9 . . ?
C03L C03K C03W 120.2(4) . . ?
C03W C03K H03T 119.9 . . ?
C03F C03L H03U 119.8 . . ?
C03K C03L C03F 120.5(4) . . ?
C03K C03L H03U 119.8 . . ?
C025 C03M H03V 109.5 . . ?
C025 C03M H03W 109.5 . . ?
C025 C03M H03X 109.5 . . ?
H03V C03M H03W 109.5 . . ?
H03V C03M H03X 109.5 . . ?
H03W C03M H03X 109.5 . . ?
C02K C03N H03Y 108.2 . . ?
C02K C03N C03R 109.7(3) . . ?
C02K C03N C043 112.4(3) . . ?
C03R C03N H03Y 108.2 . . ?
C043 C03N H03Y 108.2 . . ?
C043 C03N C03R 110.0(3) . . ?
C028 C03O H03Z 109.5 . . ?
C028 C03O H 109.5 . . ?
C028 C03O HA 109.5 . . ?
H03Z C03O H 109.5 . . ?
H03Z C03O HA 109.5 . . ?
H C03O HA 109.5 . . ?
C03I C03P Fe1 68.69(19) . . ?
C03I C03P C03Q 107.6(3) . . ?
C03I C03P C03X 126.3(4) . . ?
C03Q C03P Fe1 69.82(19) . . ?
C03Q C03P C03X 125.8(3) . . ?
C03X C03P Fe1 131.1(3) . . ?
C03P C03Q Fe1 71.9(2) . . ?
C03P C03Q C040 124.8(4) . . ?
C03S C03Q Fe1 70.1(2) . . ?
C03S C03Q C03P 108.5(3) . . ?
C03S C03Q C040 126.5(4) . . ?
C040 C03Q Fe1 127.8(2) . . ?
C03N C03R H03 109.5 . . ?
C03N C03R HB 109.5 . . ?
C03N C03R HC 109.5 . . ?
H03 C03R HB 109.5 . . ?
H03 C03R HC 109.5 . . ?
HB C03R HC 109.5 . . ?
C033 C03S Fe1 69.2(2) . . ?
C033 C03S C045 126.2(4) . . ?
C03Q C03S Fe1 71.3(2) . . ?
C03Q C03S C033 107.2(3) . . ?
C03Q C03S C045 125.7(4) . . ?
C045 C03S Fe1 132.8(3) . . ?
C03E C03U H4 120.1 . . ?
C042 C03U C03E 119.9(4) . . ?
C042 C03U H4 120.1 . . ?
C03D C03V H5 120.5 . . ?
C046 C03V C03D 119.0(4) . . ?
C046 C03V H5 120.5 . . ?
C03G C03W H6 119.8 . . ?
C03K C03W C03G 120.3(4) . . ?
C03K C03W H6 119.8 . . ?
C03P C03X H7 109.5 . . ?
C03P C03X HD 109.5 . . ?
C03P C03X HE 109.5 . . ?
H7 C03X HD 109.5 . . ?
H7 C03X HE 109.5 . . ?
HD C03X HE 109.5 . . ?
C02W C03Y H8 109.5 . . ?
C02W C03Y HF 109.5 . . ?
C02W C03Y HG 109.5 . . ?
H8 C03Y HF 109.5 . . ?
H8 C03Y HG 109.5 . . ?
HF C03Y HG 109.5 . . ?
C039 C03Z H9 120.2 . . ?
C039 C03Z C049 119.6(4) . . ?
C049 C03Z H9 120.2 . . ?
C03Q C040 H04A 109.5 . . ?
C03Q C040 H04B 109.5 . . ?
C03Q C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C03U C042 H042 120.0 . . ?
C049 C042 C03U 120.0(4) . . ?
C049 C042 H042 120.0 . . ?
C03N C043 H04D 109.5 . . ?
C03N C043 H04E 109.5 . . ?
C03N C043 H04F 109.5 . . ?
H04D C043 H04E 109.5 . . ?
H04D C043 H04F 109.5 . . ?
H04E C043 H04F 109.5 . . ?
C033 C044 H04G 109.5 . . ?
C033 C044 H04H 109.5 . . ?
C033 C044 H04I 109.5 . . ?
H04G C044 H04H 109.5 . . ?
H04G C044 H04I 109.5 . . ?
H04H C044 H04I 109.5 . . ?
C03S C045 H04J 109.5 . . ?
C03S C045 H04K 109.5 . . ?
C03S C045 H04L 109.5 . . ?
H04J C045 H04K 109.5 . . ?
H04J C045 H04L 109.5 . . ?
H04K C045 H04L 109.5 . . ?
C03V C046 H046 119.9 . . ?
C03V C046 C04A 120.3(4) . . ?
C04A C046 H046 119.9 . . ?
C03A C047 C04A 119.4(5) . . ?
C03Z C049 H049 119.5 . . ?
C042 C049 C03Z 121.0(4) . . ?
C042 C049 H049 119.5 . . ?
C046 C04A C047 120.5(4) . . ?
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 N3 2.125(2) . ?
Ru1 N5 2.103(2) . ?
Ru1 N4 2.114(2) . ?
Ru1 N6 2.099(2) . ?
Ru1 C2 2.047(3) . ?
Ru1 C1 2.025(3) . ?
Fe2 P4 2.2759(8) . ?
Fe2 P3 2.2784(8) . ?
Fe2 N2 1.936(2) . ?
Fe2 C014 2.155(3) . ?
Fe2 C019 2.147(3) . ?
Fe2 C01G 2.130(3) . ?
Fe2 C01U 2.135(3) . ?
Fe2 C02I 2.151(3) . ?
Fe1 P1 2.2941(9) . ?
Fe1 P2 2.2928(10) . ?
Fe1 N1 1.932(3) . ?
Fe1 C033 2.110(3) . ?
Fe1 C03I 2.126(3) . ?
Fe1 C03P 2.186(3) . ?
Fe1 C03Q 2.159(3) . ?
Fe1 C03S 2.143(4) . ?
P4 C017 1.816(3) . ?
P4 C02H 1.822(3) . ?
P4 C02N 1.869(3) . ?
P3 C01R 1.809(3) . ?
P3 C029 1.817(3) . ?
P3 C02F 1.826(3) . ?
P1 C01N 1.822(3) . ?
P1 C02S 1.858(3) . ?
P1 C02V 1.827(3) . ?
P2 C031 1.826(3) . ?
P2 C039 1.818(3) . ?
P2 C03A 1.812(4) . ?
P008 F00F 1.599(2) . ?
P008 F00K 1.595(2) . ?
P008 F00L 1.605(2) . ?
P008 F00O 1.597(2) . ?
P008 F00S 1.587(2) . ?
P008 F00Y 1.576(3) . ?
P009 F00H 1.603(2) . ?
P009 F00J 1.588(3) . ?
P009 F00P 1.610(2) . ?
P009 F00W 1.588(3) . ?
P009 F00X 1.599(3) . ?
P009 F011 1.593(3) . ?
P6 F010 1.611(3) . ?
P6 F012 1.566(3) . ?
P6 F015 1.596(3) . ?
P6 F026 1.536(3) . ?
P6 F02G 1.568(3) . ?
P6 F035 1.556(3) . ?
P5 F00T 1.578(3) . ?
P5 F00Z 1.545(3) . ?
P5 F013 1.604(3) . ?
P5 F02J 1.563(3) . ?
P5 F02O 1.619(4) . ?
P5 F02Q 1.544(3) . ?
N3 C01A 1.348(4) . ?
N3 C01D 1.356(3) . ?
N2 C2 1.170(4) . ?
N5 C01B 1.342(4) . ?
N5 C01I 1.348(3) . ?
N4 C01M 1.351(4) . ?
N4 C021 1.347(3) . ?
N6 C01J 1.343(3) . ?
N6 C01X 1.352(4) . ?
N1 C1 1.168(4) . ?
C014 C019 1.411(4) . ?
C014 C01G 1.430(4) . ?
C014 C022 1.489(4) . ?
C016 H016 0.9500 . ?
C016 C01B 1.382(4) . ?
C016 C01V 1.387(4) . ?
C017 C01Q 1.392(4) . ?
C017 C020 1.401(4) . ?
C018 H018 0.9500 . ?
C018 C01M 1.377(4) . ?
C018 C01P 1.384(4) . ?
C019 H019 0.9500 . ?
C019 C02I 1.428(4) . ?
C01A H01A 0.9500 . ?
C01A C01H 1.383(4) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01J 1.383(4) . ?
C01C C01T 1.379(4) . ?
C01D H01D 0.9500 . ?
C01D C01Y 1.382(4) . ?
C01E H01E 0.9500 . ?
C01E C01K 1.386(4) . ?
C01E C01R 1.391(4) . ?
C01G C01U 1.430(4) . ?
C01G C024 1.487(4) . ?
C01H H01H 0.9500 . ?
C01H C02K 1.392(4) . ?
C01I H01I 0.9500 . ?
C01I C01W 1.380(4) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C02D 1.385(5) . ?
C01L H01L 0.9500 . ?
C01L C01T 1.401(4) . ?
C01L C01X 1.372(4) . ?
C01M H01M 0.9500 . ?
C01N C023 1.393(4) . ?
C01N C02U 1.392(4) . ?
C01O H01O 0.9500 . ?
C01O C01P 1.388(4) . ?
C01O C021 1.385(4) . ?
C01P C02W 1.509(4) . ?
C01Q H01Q 0.9500 . ?
C01Q C027 1.395(4) . ?
C01R C02A 1.403(4) . ?
C01T C028 1.516(4) . ?
C01U C02E 1.498(4) . ?
C01U C02I 1.427(4) . ?
C01V C01W 1.390(4) . ?
C01V C025 1.505(4) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C02K 1.383(4) . ?
C01Z H01Z 0.9500 . ?
C01Z C02A 1.379(4) . ?
C01Z C02D 1.381(4) . ?
C020 H020 0.9500 . ?
C020 C032 1.385(4) . ?
C021 H021 0.9500 . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 H023 0.9500 . ?
C023 C038 1.377(5) . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C025 H025 1.0000 . ?
C025 C036 1.529(4) . ?
C025 C03M 1.532(5) . ?
C027 H027 0.9500 . ?
C027 C02L 1.392(5) . ?
C028 H028 1.0000 . ?
C028 C02R 1.520(4) . ?
C028 C03O 1.541(5) . ?
C029 C02B 1.388(4) . ?
C029 C02P 1.399(4) . ?
C02A H02G 0.9500 . ?
C02B H02H 0.9500 . ?
C02B C030 1.391(5) . ?
C02C H02I 0.9500 . ?
C02C C02H 1.398(4) . ?
C02C C02Z 1.386(4) . ?
C02D H02J 0.9500 . ?
C02E H02K 0.9800 . ?
C02E H02L 0.9800 . ?
C02E H02M 0.9800 . ?
C02F H02N 0.9900 . ?
C02F H02O 0.9900 . ?
C02F C02N 1.536(4) . ?
C02H C02X 1.405(4) . ?
C02I C037 1.498(4) . ?
C02K C03N 1.516(4) . ?
C02L H02P 0.9500 . ?
C02L C032 1.370(5) . ?
C02M H02Q 0.9500 . ?
C02M C02Y 1.386(5) . ?
C02M C02Z 1.370(5) . ?
C02N H02R 0.9900 . ?
C02N H02S 0.9900 . ?
C02P H02T 0.9500 . ?
C02P C03B 1.393(5) . ?
C02R H02U 0.9800 . ?
C02R H02V 0.9800 . ?
C02R H02W 0.9800 . ?
C02S H02X 0.9900 . ?
C02S H02Y 0.9900 . ?
C02S C031 1.514(5) . ?
C02U H02Z 0.9500 . ?
C02U C034 1.379(5) . ?
C02V C03F 1.416(5) . ?
C02V C03G 1.386(5) . ?
C02W H02 1.0000 . ?
C02W C03J 1.520(5) . ?
C02W C03Y 1.543(6) . ?
C02X H1 0.9500 . ?
C02X C02Y 1.388(5) . ?
C02Y H2 0.9500 . ?
C02Z H3 0.9500 . ?
C030 H030 0.9500 . ?
C030 C03H 1.375(5) . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C032 H032 0.9500 . ?
C033 C03I 1.423(5) . ?
C033 C03S 1.424(6) . ?
C033 C044 1.501(5) . ?
C034 H034 0.9500 . ?
C034 C03C 1.376(5) . ?
C036 H03C 0.9800 . ?
C036 H03D 0.9800 . ?
C036 H03E 0.9800 . ?
C037 H03F 0.9800 . ?
C037 H03G 0.9800 . ?
C037 H03H 0.9800 . ?
C038 H038 0.9500 . ?
C038 C03C 1.388(5) . ?
C039 C03E 1.399(5) . ?
C039 C03Z 1.386(5) . ?
C03A C03D 1.385(5) . ?
C03A C047 1.388(5) . ?
C03B H03I 0.9500 . ?
C03B C03H 1.382(6) . ?
C03C H03J 0.9500 . ?
C03D H03K 0.9500 . ?
C03D C03V 1.394(5) . ?
C03E H03L 0.9500 . ?
C03E C03U 1.380(5) . ?
C03F H03M 0.9500 . ?
C03F C03L 1.384(5) . ?
C03G H03N 0.9500 . ?
C03G C03W 1.389(5) . ?
C03H H03O 0.9500 . ?
C03I H03P 0.9500 . ?
C03I C03P 1.405(5) . ?
C03J H03Q 0.9800 . ?
C03J H03R 0.9800 . ?
C03J H03S 0.9800 . ?
C03K H03T 0.9500 . ?
C03K C03L 1.375(6) . ?
C03K C03W 1.385(6) . ?
C03L H03U 0.9500 . ?
C03M H03V 0.9800 . ?
C03M H03W 0.9800 . ?
C03M H03X 0.9800 . ?
C03N H03Y 1.0000 . ?
C03N C03R 1.529(5) . ?
C03N C043 1.525(6) . ?
C03O H03Z 0.9800 . ?
C03O H 0.9800 . ?
C03O HA 0.9800 . ?
C03P C03Q 1.423(6) . ?
C03P C03X 1.491(5) . ?
C03Q C03S 1.423(5) . ?
C03Q C040 1.496(5) . ?
C03R H03 0.9800 . ?
C03R HB 0.9800 . ?
C03R HC 0.9800 . ?
C03S C045 1.496(6) . ?
C03U H4 0.9500 . ?
C03U C042 1.373(7) . ?
C03V H5 0.9500 . ?
C03V C046 1.369(6) . ?
C03W H6 0.9500 . ?
C03X H7 0.9800 . ?
C03X HD 0.9800 . ?
C03X HE 0.9800 . ?
C03Y H8 0.9800 . ?
C03Y HF 0.9800 . ?
C03Y HG 0.9800 . ?
C03Z H9 0.9500 . ?
C03Z C049 1.387(6) . ?
C040 H04A 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C042 H042 0.9500 . ?
C042 C049 1.368(7) . ?
C043 H04D 0.9800 . ?
C043 H04E 0.9800 . ?
C043 H04F 0.9800 . ?
C044 H04G 0.9800 . ?
C044 H04H 0.9800 . ?
C044 H04I 0.9800 . ?
C045 H04J 0.9800 . ?
C045 H04K 0.9800 . ?
C045 H04L 0.9800 . ?
C046 H046 0.9500 . ?
C046 C04A 1.390(8) . ?
C047 C04A 1.397(7) . ?
C049 H049 0.9500 . ?
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 N3 C01A C01H -168.9(2) . . . . ?
Ru1 N3 C01D C01Y 168.3(2) . . . . ?
Ru1 N5 C01B C016 -177.8(2) . . . . ?
Ru1 N5 C01I C01W 177.3(2) . . . . ?
Ru1 N4 C01M C018 -175.9(2) . . . . ?
Ru1 N4 C021 C01O 174.2(2) . . . . ?
Ru1 N6 C01J C01C 176.0(2) . . . . ?
Ru1 N6 C01X C01L -175.9(2) . . . . ?
Fe2 P4 C017 C01Q -11.1(3) . . . . ?
Fe2 P4 C017 C020 168.7(2) . . . . ?
Fe2 P4 C02H C02C -76.5(3) . . . . ?
Fe2 P4 C02H C02X 98.4(2) . . . . ?
Fe2 P4 C02N C02F -4.1(2) . . . . ?
Fe2 P3 C01R C01E 108.9(2) . . . . ?
Fe2 P3 C01R C02A -65.0(2) . . . . ?
Fe2 P3 C029 C02B -41.4(3) . . . . ?
Fe2 P3 C029 C02P 137.8(2) . . . . ?
Fe2 P3 C02F C02N -58.84(19) . . . . ?
Fe2 C014 C019 C02I -61.02(19) . . . . ?
Fe2 C014 C01G C01U 61.45(17) . . . . ?
Fe2 C014 C01G C024 -123.1(3) . . . . ?
Fe2 C019 C02I C01U -60.42(18) . . . . ?
Fe2 C019 C02I C037 129.3(3) . . . . ?
Fe2 C01G C01U C02E -129.1(3) . . . . ?
Fe2 C01G C01U C02I 61.58(18) . . . . ?
Fe2 C01U C02I C019 60.73(18) . . . . ?
Fe2 C01U C02I C037 -129.0(3) . . . . ?
Fe1 P1 C01N C023 170.4(2) . . . . ?
Fe1 P1 C01N C02U -8.8(3) . . . . ?
Fe1 P1 C02S C031 -5.5(2) . . . . ?
Fe1 P1 C02V C03F -76.0(3) . . . . ?
Fe1 P1 C02V C03G 103.3(3) . . . . ?
Fe1 P2 C031 C02S -57.4(2) . . . . ?
Fe1 P2 C039 C03E 131.5(3) . . . . ?
Fe1 P2 C039 C03Z -50.2(4) . . . . ?
Fe1 P2 C03A C03D -12.3(4) . . . . ?
Fe1 P2 C03A C047 166.8(4) . . . . ?
Fe1 C033 C03I C03P 63.4(2) . . . . ?
Fe1 C033 C03S C03Q -61.5(2) . . . . ?
Fe1 C033 C03S C045 128.5(4) . . . . ?
Fe1 C03I C03P C03Q 59.2(2) . . . . ?
Fe1 C03I C03P C03X -126.0(4) . . . . ?
Fe1 C03P C03Q C03S 60.9(2) . . . . ?
Fe1 C03P C03Q C040 -124.0(3) . . . . ?
Fe1 C03Q C03S C033 60.1(2) . . . . ?
Fe1 C03Q C03S C045 -129.8(4) . . . . ?
P4 C017 C01Q C027 179.5(2) . . . . ?
P4 C017 C020 C032 -178.2(2) . . . . ?
P4 C02H C02X C02Y -175.8(2) . . . . ?
P3 C01R C02A C01Z 174.7(2) . . . . ?
P3 C029 C02B C030 179.4(3) . . . . ?
P3 C029 C02P C03B -179.1(3) . . . . ?
P3 C02F C02N P4 39.8(2) . . . . ?
P1 C01N C023 C038 -177.7(3) . . . . ?
P1 C01N C02U C034 179.2(3) . . . . ?
P1 C02S C031 P2 40.2(3) . . . . ?
P1 C02V C03F C03L -179.1(3) . . . . ?
P1 C02V C03G C03W -179.9(3) . . . . ?
P2 C039 C03E C03U 179.6(3) . . . . ?
P2 C039 C03Z C049 179.3(4) . . . . ?
P2 C03A C03D C03V 177.4(3) . . . . ?
P2 C03A C047 C04A -177.8(4) . . . . ?
N3 C01A C01H C02K 0.4(5) . . . . ?
N3 C01D C01Y C02K 0.7(5) . . . . ?
N5 C01I C01W C01V 0.2(5) . . . . ?
C014 C019 C02I Fe2 61.29(19) . . . . ?
C014 C019 C02I C01U 0.9(3) . . . . ?
C014 C019 C02I C037 -169.4(3) . . . . ?
C014 C01G C01U Fe2 -62.01(17) . . . . ?
C014 C01G C01U C02E 168.9(3) . . . . ?
C014 C01G C01U C02I -0.4(3) . . . . ?
C016 C01V C01W C01I 1.1(4) . . . . ?
C016 C01V C025 C036 -127.3(3) . . . . ?
C016 C01V C025 C03M 109.5(3) . . . . ?
C017 P4 C02H C02C 154.6(2) . . . . ?
C017 P4 C02H C02X -30.5(3) . . . . ?
C017 P4 C02N C02F 118.5(2) . . . . ?
C017 C01Q C027 C02L -1.1(4) . . . . ?
C017 C020 C032 C02L -1.7(5) . . . . ?
C018 C01P C02W C03J -64.4(4) . . . . ?
C018 C01P C02W C03Y 56.9(4) . . . . ?
C019 C014 C01G Fe2 -60.48(18) . . . . ?
C019 C014 C01G C01U 1.0(3) . . . . ?
C019 C014 C01G C024 176.5(2) . . . . ?
C01A N3 C01D C01Y -5.1(4) . . . . ?
C01A C01H C02K C01Y -4.8(5) . . . . ?
C01A C01H C02K C03N 172.3(3) . . . . ?
C01B N5 C01I C01W -0.9(4) . . . . ?
C01B C016 C01V C01W -1.7(4) . . . . ?
C01B C016 C01V C025 179.8(3) . . . . ?
C01C C01T C028 C02R 14.8(4) . . . . ?
C01C C01T C028 C03O -108.9(3) . . . . ?
C01D N3 C01A C01H 4.5(4) . . . . ?
C01D C01Y C02K C01H 4.2(5) . . . . ?
C01D C01Y C02K C03N -172.9(3) . . . . ?
C01E C01K C02D C01Z 0.6(5) . . . . ?
C01E C01R C02A C01Z 0.7(4) . . . . ?
C01G C014 C019 Fe2 59.88(18) . . . . ?
C01G C014 C019 C02I -1.1(3) . . . . ?
C01G C01U C02I Fe2 -60.99(17) . . . . ?
C01G C01U C02I C019 -0.3(3) . . . . ?
C01G C01U C02I C037 170.0(3) . . . . ?
C01H C02K C03N C03R -112.9(4) . . . . ?
C01H C02K C03N C043 124.4(4) . . . . ?
C01I N5 C01B C016 0.3(4) . . . . ?
C01J N6 C01X C01L -0.4(4) . . . . ?
C01J C01C C01T C01L -0.4(4) . . . . ?
C01J C01C C01T C028 177.7(3) . . . . ?
C01K C01E C01R P3 -173.4(2) . . . . ?
C01K C01E C01R C02A 0.5(4) . . . . ?
C01L C01T C028 C02R -167.1(3) . . . . ?
C01L C01T C028 C03O 69.1(4) . . . . ?
C01M N4 C021 C01O -3.3(4) . . . . ?
C01M C018 C01P C01O -2.8(4) . . . . ?
C01M C018 C01P C02W 177.3(3) . . . . ?
C01N P1 C02S C031 118.3(2) . . . . ?
C01N P1 C02V C03F 153.0(2) . . . . ?
C01N P1 C02V C03G -27.6(3) . . . . ?
C01N C023 C038 C03C -1.6(5) . . . . ?
C01N C02U C034 C03C -1.3(5) . . . . ?
C01O C01P C02W C03J 115.7(3) . . . . ?
C01O C01P C02W C03Y -122.9(4) . . . . ?
C01P C018 C01M N4 1.4(5) . . . . ?
C01P C01O C021 N4 1.8(5) . . . . ?
C01Q C017 C020 C032 1.7(4) . . . . ?
C01Q C027 C02L C032 1.1(5) . . . . ?
C01R P3 C029 C02B 88.5(3) . . . . ?
C01R P3 C029 C02P -92.2(3) . . . . ?
C01R P3 C02F C02N -177.13(19) . . . . ?
C01R C01E C01K C02D -1.2(5) . . . . ?
C01T C01C C01J N6 0.0(4) . . . . ?
C01T C01L C01X N6 -0.1(5) . . . . ?
C01V C016 C01B N5 1.0(5) . . . . ?
C01W C01V C025 C036 54.2(4) . . . . ?
C01W C01V C025 C03M -69.0(4) . . . . ?
C01X N6 C01J C01C 0.5(4) . . . . ?
C01X C01L C01T C01C 0.5(4) . . . . ?
C01X C01L C01T C028 -177.7(3) . . . . ?
C01Y C02K C03N C03R 64.0(4) . . . . ?
C01Y C02K C03N C043 -58.7(5) . . . . ?
C020 C017 C01Q C027 -0.3(4) . . . . ?
C021 N4 C01M C018 1.7(4) . . . . ?
C021 C01O C01P C018 1.3(4) . . . . ?
C021 C01O C01P C02W -178.9(3) . . . . ?
C022 C014 C019 Fe2 -122.0(3) . . . . ?
C022 C014 C019 C02I 177.0(3) . . . . ?
C022 C014 C01G Fe2 121.3(3) . . . . ?
C022 C014 C01G C01U -177.2(2) . . . . ?
C022 C014 C01G C024 -1.7(4) . . . . ?
C023 C01N C02U C034 0.0(5) . . . . ?
C023 C038 C03C C034 0.3(5) . . . . ?
C024 C01G C01U Fe2 122.6(3) . . . . ?
C024 C01G C01U C02E -6.4(4) . . . . ?
C024 C01G C01U C02I -175.8(2) . . . . ?
C025 C01V C01W C01I 179.7(3) . . . . ?
C027 C02L C032 C020 0.3(5) . . . . ?
C029 P3 C01R C01E -27.6(3) . . . . ?
C029 P3 C01R C02A 158.6(2) . . . . ?
C029 P3 C02F C02N 70.2(2) . . . . ?
C029 C02B C030 C03H -0.4(5) . . . . ?
C029 C02P C03B C03H -0.3(6) . . . . ?
C02A C01Z C02D C01K 0.6(5) . . . . ?
C02B C029 C02P C03B 0.2(5) . . . . ?
C02B C030 C03H C03B 0.2(6) . . . . ?
C02C C02H C02X C02Y -0.7(4) . . . . ?
C02D C01Z C02A C01R -1.3(4) . . . . ?
C02E C01U C02I Fe2 129.5(3) . . . . ?
C02E C01U C02I C019 -169.8(3) . . . . ?
C02E C01U C02I C037 0.4(4) . . . . ?
C02F P3 C01R C01E -139.0(2) . . . . ?
C02F P3 C01R C02A 47.2(3) . . . . ?
C02F P3 C029 C02B -156.1(3) . . . . ?
C02F P3 C029 C02P 23.2(3) . . . . ?
C02H P4 C017 C01Q 121.4(2) . . . . ?
C02H P4 C017 C020 -58.8(2) . . . . ?
C02H P4 C02N C02F -134.2(2) . . . . ?
C02H C02C C02Z C02M 0.4(5) . . . . ?
C02H C02X C02Y C02M 0.9(5) . . . . ?
C02N P4 C017 C01Q -129.0(2) . . . . ?
C02N P4 C017 C020 50.8(3) . . . . ?
C02N P4 C02H C02C 45.6(3) . . . . ?
C02N P4 C02H C02X -139.5(2) . . . . ?
C02P C029 C02B C030 0.2(5) . . . . ?
C02P C03B C03H C030 0.1(6) . . . . ?
C02S P1 C01N C023 51.6(3) . . . . ?
C02S P1 C01N C02U -127.5(3) . . . . ?
C02S P1 C02V C03F 45.1(3) . . . . ?
C02S P1 C02V C03G -135.5(3) . . . . ?
C02U C01N C023 C038 1.5(5) . . . . ?
C02U C034 C03C C038 1.1(6) . . . . ?
C02V P1 C01N C023 -55.7(3) . . . . ?
C02V P1 C01N C02U 125.1(3) . . . . ?
C02V P1 C02S C031 -134.8(2) . . . . ?
C02V C03F C03L C03K -2.2(5) . . . . ?
C02V C03G C03W C03K 0.3(6) . . . . ?
C02Y C02M C02Z C02C -0.2(5) . . . . ?
C02Z C02C C02H P4 175.0(2) . . . . ?
C02Z C02C C02H C02X 0.1(4) . . . . ?
C02Z C02M C02Y C02X -0.5(5) . . . . ?
C031 P2 C039 C03E 17.5(4) . . . . ?
C031 P2 C039 C03Z -164.2(4) . . . . ?
C031 P2 C03A C03D 101.6(3) . . . . ?
C031 P2 C03A C047 -79.3(4) . . . . ?
C033 C03I C03P Fe1 -61.1(2) . . . . ?
C033 C03I C03P C03Q -2.0(4) . . . . ?
C033 C03I C03P C03X 172.8(3) . . . . ?
C039 P2 C031 C02S 71.0(2) . . . . ?
C039 P2 C03A C03D -149.1(3) . . . . ?
C039 P2 C03A C047 30.0(4) . . . . ?
C039 C03E C03U C042 0.3(7) . . . . ?
C039 C03Z C049 C042 1.8(9) . . . . ?
C03A P2 C031 C02S 179.4(2) . . . . ?
C03A P2 C039 C03E -95.3(3) . . . . ?
C03A P2 C039 C03Z 83.0(4) . . . . ?
C03A C03D C03V C046 -0.4(6) . . . . ?
C03A C047 C04A C046 1.2(9) . . . . ?
C03D C03A C047 C04A 1.4(8) . . . . ?
C03D C03V C046 C04A 3.0(7) . . . . ?
C03E C039 C03Z C049 -2.3(7) . . . . ?
C03E C03U C042 C049 -0.9(9) . . . . ?
C03F C02V C03G C03W -0.6(5) . . . . ?
C03G C02V C03F C03L 1.6(5) . . . . ?
C03I C033 C03S Fe1 62.2(2) . . . . ?
C03I C033 C03S C03Q 0.7(4) . . . . ?
C03I C033 C03S C045 -169.4(3) . . . . ?
C03I C03P C03Q Fe1 -58.5(2) . . . . ?
C03I C03P C03Q C03S 2.4(4) . . . . ?
C03I C03P C03Q C040 177.6(3) . . . . ?
C03L C03K C03W C03G -0.9(6) . . . . ?
C03P C03Q C03S Fe1 -62.0(2) . . . . ?
C03P C03Q C03S C033 -1.9(4) . . . . ?
C03P C03Q C03S C045 168.2(3) . . . . ?
C03S C033 C03I Fe1 -62.6(2) . . . . ?
C03S C033 C03I C03P 0.8(4) . . . . ?
C03U C042 C049 C03Z -0.1(10) . . . . ?
C03V C046 C04A C047 -3.4(9) . . . . ?
C03W C03K C03L C03F 1.9(6) . . . . ?
C03X C03P C03Q Fe1 126.7(3) . . . . ?
C03X C03P C03Q C03S -172.4(3) . . . . ?
C03X C03P C03Q C040 2.7(5) . . . . ?
C03Z C039 C03E C03U 1.3(6) . . . . ?
C040 C03Q C03S Fe1 122.9(3) . . . . ?
C040 C03Q C03S C033 -176.9(3) . . . . ?
C040 C03Q C03S C045 -6.8(5) . . . . ?
C044 C033 C03I Fe1 130.4(4) . . . . ?
C044 C033 C03I C03P -166.1(3) . . . . ?
C044 C033 C03S Fe1 -130.4(3) . . . . ?
C044 C033 C03S C03Q 168.1(3) . . . . ?
C044 C033 C03S C045 -1.9(5) . . . . ?
C047 C03A C03D C03V -1.8(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 0.001 0.000 708 203 ' '
2 0.500 1.000 0.500 389 151 ' '
