# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_iprpy-cn-cpfe_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2226474'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H102 Fe2 N6 P4 Ru, 2(F6 P)'
_chemical_formula_sum            'C96 H102 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         1966.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Ru Cl Fe'
_chemical_oxdiff_usercomment     'C H O N Ru Cl Fe'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8590(2)
_cell_length_b                   29.1427(5)
_cell_length_c                   25.1916(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.9010(10)
_cell_angle_gamma                90
_cell_volume                     10120.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42529
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      60.3520
_cell_measurement_theta_min      2.0080
_shelx_estimated_absorpt_T_max   0.690
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    3.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14716
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58896
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        52.929
_diffrn_reflns_theta_max         52.929
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     87.00 145.00   0.50    0.13    --   71.86  97.00-175.00  116
  2  ω     79.00 145.00   0.50    0.13    --   71.86 125.00-150.00  132
  3  ω     57.00 146.00   0.50    0.13    --   71.86  38.00   0.00  178
  4  ω     56.00 145.00   0.50    0.13    --   71.86  57.00 150.00  178
  5  ω    -16.00  32.00   0.50    0.05    --   -1.56 -97.00  77.00   96
  6  ω     20.00 109.00   0.50    0.13    --   71.86-125.00  90.00  178
  7  ω     -1.00 105.00   0.50    0.13    --   71.86 -97.00  77.00  212
  8  ω     -2.00  70.00   0.50    0.13    --   71.86 -38.00  90.00  144
  9  ω     -2.00  87.00   0.50    0.13    --   71.86 -19.00  90.00  178
 10  ω    -74.00  22.00   0.50    0.05    --   -1.56 -77.00   0.00  192
 11  ω   -148.00 -87.00   0.50    0.13    --  -74.99 -97.00  77.00  122
 12  ω    -35.00  17.00   0.50    0.05    --   -1.56  97.00-175.00  104
 13  ω   -105.00  -2.00   0.50    0.13    --  -74.99  97.00-175.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0656508000
_diffrn_orient_matrix_UB_12      -0.0283645000
_diffrn_orient_matrix_UB_13      -0.0251659000
_diffrn_orient_matrix_UB_21      -0.0254306000
_diffrn_orient_matrix_UB_22      0.0327002000
_diffrn_orient_matrix_UB_23      -0.0361130000
_diffrn_orient_matrix_UB_31      0.0669652000
_diffrn_orient_matrix_UB_32      -0.0153928000
_diffrn_orient_matrix_UB_33      -0.0303243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'micro-focus metaljet'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14471
_reflns_number_total             17029
_reflns_odcompleteness_completeness 93.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         17029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1299P)²+18.5478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.1979
_refine_special_details          ?
_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:
 C39(H39), C47(H47), C55(H55), C63(H63)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C83(H83A,H83B), C84(H84A,H84B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C72(H72), C45(H45), C19(H19), C78(H78), C38(H38), C73(H73), C46(H46),
 C37(H37), C68(H68), C50(H50), C67(H67), C51(H51), C29(H29), C81(H81), C66(H66),
  C80(H80), C82(H82), C35(H35), C6(H6), C34(H34), C70(H70), C7(H7), C24(H24),
 C59(H59), C13(H13), C9(H9), C53(H53), C15(H15), C5(H5), C62(H62), C16(H16),
 C76(H76), C23(H23), C58(H58), C33(H33), C4(H4), C79(H79), C54(H54), C75(H75),
 C42(H42), C30(H30), C17(H17), C31(H31), C43(H43), C27(H27), C69(H69), C12(H12),
  C74(H74), C61(H61), C3(H3), C86(H86), C10(H10), C32(H32), C18(H18), C92(H92),
 C11(H11), C26(H26), C94(H94), C25(H25), C95(H95), C90(H90), C96(H96), C88(H88),
  C89(H89), C93(H93), C87(H87)
2.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C56(H56A,H56B,H56C), C48(H48A,H48B,H48C), C64(H64A,H64B,
 H64C), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C40(H40A,H40B,H40C), C65(H65A,
 H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.48282(2) 0.31523(2) 0.64692(2) 0.01297(11) Uani 1 1 d . . . . .
Fe1 Fe 0.31723(5) 0.31447(2) 0.45641(2) 0.01385(16) Uani 1 1 d . . . . .
Fe2 Fe 0.63687(4) 0.33208(2) 0.83887(2) 0.01312(16) Uani 1 1 d . . . . .
P1 P 0.23652(8) 0.24979(4) 0.46019(4) 0.0153(2) Uani 1 1 d . . . . .
P3 P 0.71821(8) 0.26743(4) 0.84035(4) 0.0141(2) Uani 1 1 d . . . . .
P2 P 0.18331(8) 0.34704(4) 0.47706(4) 0.0145(2) Uani 1 1 d . . . . .
P4 P 0.77266(8) 0.36365(4) 0.81864(4) 0.0156(2) Uani 1 1 d . . . . .
P08 P -0.02025(8) 0.30485(4) 0.64936(4) 0.0188(3) Uani 1 1 d . . . . .
P0B P 0.48402(15) 0.52952(6) 0.83836(6) 0.0468(4) Uani 1 1 d . . . . .
F00C F -0.13601(19) 0.30640(11) 0.64609(11) 0.0294(7) Uani 1 1 d . . . . .
F00D F 0.0954(2) 0.30358(11) 0.65247(11) 0.0310(7) Uani 1 1 d . . . . .
F00E F -0.0188(2) 0.26733(10) 0.69587(11) 0.0306(7) Uani 1 1 d . . . . .
F00F F -0.0259(2) 0.26542(10) 0.60517(10) 0.0278(6) Uani 1 1 d . . . . .
F2 F -0.0234(2) 0.34313(10) 0.60296(11) 0.0303(7) Uani 1 1 d . . . . .
F00H F -0.0134(2) 0.34532(11) 0.69308(11) 0.0308(7) Uani 1 1 d . . . . .
N4 N 0.5762(3) 0.26428(13) 0.62268(14) 0.0168(8) Uani 1 1 d . . . . .
N5 N 0.3938(3) 0.26451(13) 0.67495(14) 0.0179(8) Uani 1 1 d . . . . .
N3 N 0.5734(3) 0.36459(13) 0.61719(14) 0.0154(8) Uani 1 1 d . . . . .
F00L F 0.4850(3) 0.52629(15) 0.77448(14) 0.0623(11) Uani 1 1 d . . . . .
N2 N 0.5957(3) 0.32484(13) 0.76411(14) 0.0149(8) Uani 1 1 d . . . . .
N1 N 0.3639(3) 0.31156(12) 0.53091(14) 0.0147(8) Uani 1 1 d . . . . .
N6 N 0.3881(3) 0.36591(13) 0.67011(14) 0.0163(8) Uani 1 1 d . . . . .
F00P F 0.4839(4) 0.53320(15) 0.90086(14) 0.0686(12) Uani 1 1 d . . . . .
F00Q F 0.5527(3) 0.57287(16) 0.83805(16) 0.0682(12) Uani 1 1 d . . . . .
C72 C 0.5600(3) 0.21611(15) 0.79648(17) 0.0175(9) Uani 1 1 d . . . . .
H72 H 0.522504 0.241128 0.807138 0.021 Uiso 1 1 calc R U . . .
C45 C 0.6574(3) 0.22845(16) 0.55447(18) 0.0188(10) Uani 1 1 d . . . . .
H45 H 0.669359 0.228018 0.518009 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5581(3) 0.31980(15) 0.72068(18) 0.0168(9) Uani 1 1 d . . . . .
C71 C 0.6605(3) 0.21809(15) 0.80490(17) 0.0170(9) Uani 1 1 d . . . . .
C19 C 0.2457(3) 0.18497(16) 0.37766(18) 0.0203(10) Uani 1 1 d . . . . .
H19 H 0.296013 0.170625 0.400239 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1977(3) 0.22362(16) 0.39552(17) 0.0176(9) Uani 1 1 d . . . . .
C8 C 0.2942(3) 0.20110(16) 0.49622(17) 0.0187(10) Uani 1 1 d . . . . .
F00Y F 0.3919(3) 0.56111(18) 0.82881(17) 0.0711(12) Uani 1 1 d . . . . .
C78 C 0.7087(3) 0.20316(16) 0.92344(18) 0.0182(9) Uani 1 1 d . . . . .
H78 H 0.657071 0.189471 0.901187 0.022 Uiso 1 1 calc R U . . .
C38 C 0.5382(3) 0.39725(16) 0.58300(18) 0.0195(10) Uani 1 1 d . . . . .
H38 H 0.469784 0.400531 0.576394 0.023 Uiso 1 1 calc R U . . .
C77 C 0.7559(3) 0.24193(15) 0.90571(16) 0.0151(9) Uani 1 1 d . . . . .
C73 C 0.5137(4) 0.17798(17) 0.7727(2) 0.0255(11) Uani 1 1 d . . . . .
H73 H 0.444820 0.176709 0.767665 0.031 Uiso 1 1 calc R U . . .
C46 C 0.5991(3) 0.26193(15) 0.57240(18) 0.0170(9) Uani 1 1 d . . . . .
H46 H 0.573659 0.284669 0.547799 0.020 Uiso 1 1 calc R U . . .
C1 C 0.4045(3) 0.31232(14) 0.57387(19) 0.0160(9) Uani 1 1 d . . . . .
C37 C 0.5961(3) 0.42625(16) 0.55699(18) 0.0200(10) Uani 1 1 d . . . . .
H37 H 0.567328 0.448370 0.532569 0.024 Uiso 1 1 calc R U . . .
C68 C 0.6248(3) 0.34798(18) 0.91794(17) 0.0234(11) Uani 1 1 d . . . . .
H68 H 0.678027 0.346983 0.944900 0.028 Uiso 1 1 calc R U . . .
C50 C 0.3541(3) 0.26799(16) 0.72132(17) 0.0186(10) Uani 1 1 d . . . . .
H50 H 0.370587 0.293922 0.743238 0.022 Uiso 1 1 calc R U . . .
C67 C 0.5939(3) 0.38679(17) 0.88637(18) 0.0206(10) Uani 1 1 d . . . . .
H67 H 0.621638 0.416620 0.889063 0.025 Uiso 1 1 calc R U . . .
C51 C 0.2918(3) 0.23678(17) 0.73871(18) 0.0202(10) Uani 1 1 d . . . . .
H51 H 0.266780 0.241317 0.772037 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2793(3) 0.42029(17) 0.53137(17) 0.0200(10) Uani 1 1 d . . . . .
H29 H 0.336453 0.407910 0.519182 0.024 Uiso 1 1 calc R U . . .
C28 C 0.1903(3) 0.39889(15) 0.51754(17) 0.0167(9) Uani 1 1 d . . . . .
C81 C 0.8579(3) 0.24329(18) 0.99019(18) 0.0232(11) Uani 1 1 d . . . . .
H81 H 0.908693 0.257057 1.012967 0.028 Uiso 1 1 calc R U . . .
C66 C 0.5152(3) 0.37297(18) 0.85060(17) 0.0224(11) Uani 1 1 d . . . . .
H66 H 0.481020 0.391799 0.824201 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1257(3) 0.30556(15) 0.51829(17) 0.0177(9) Uani 1 1 d . . . . .
H21A H 0.162969 0.303308 0.553896 0.021 Uiso 1 1 calc R U . . .
H21B H 0.059005 0.315670 0.523140 0.021 Uiso 1 1 calc R U . . .
C22 C 0.0876(3) 0.36308(16) 0.42456(18) 0.0186(9) Uani 1 1 d . . . . .
C80 C 0.8128(3) 0.20461(18) 1.00643(18) 0.0225(10) Uani 1 1 d . . . . .
H80 H 0.833058 0.191332 1.040186 0.027 Uiso 1 1 calc R U . . .
C44 C 0.6992(3) 0.19518(16) 0.58905(19) 0.0212(10) Uani 1 1 d . . . . .
C83 C 0.8336(3) 0.27523(16) 0.81095(18) 0.0196(10) Uani 1 1 d . . . . .
H83A H 0.888180 0.275631 0.839595 0.023 Uiso 1 1 calc R U . . .
H83B H 0.843765 0.249336 0.786705 0.023 Uiso 1 1 calc R U . . .
C82 C 0.8292(3) 0.26256(16) 0.94001(17) 0.0182(9) Uani 1 1 d . . . . .
H82 H 0.859643 0.289736 0.929249 0.022 Uiso 1 1 calc R U . . .
C35 C 0.7329(3) 0.39052(16) 0.60335(18) 0.0203(10) Uani 1 1 d . . . . .
H35 H 0.801014 0.387769 0.612070 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3572(3) 0.36792(17) 0.40730(18) 0.0218(10) Uani 1 1 d . . . . .
H6 H 0.330839 0.398039 0.405352 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6705(3) 0.36205(16) 0.62737(17) 0.0185(10) Uani 1 1 d . . . . .
H34 H 0.697274 0.339729 0.652134 0.022 Uiso 1 1 calc R U . . .
C70 C 0.4950(3) 0.32657(17) 0.86028(19) 0.0220(10) Uani 1 1 d . . . . .
H70 H 0.444777 0.308801 0.841832 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3205(4) 0.32921(19) 0.37670(18) 0.0255(11) Uani 1 1 d . . . . .
H7 H 0.264373 0.328868 0.351614 0.031 Uiso 1 1 calc R U . . .
C84 C 0.8312(3) 0.32031(16) 0.77998(17) 0.0178(9) Uani 1 1 d . . . . .
H84A H 0.794230 0.316357 0.744499 0.021 Uiso 1 1 calc R U . . .
H84B H 0.897941 0.330069 0.774710 0.021 Uiso 1 1 calc R U . . .
C85 C 0.8666(3) 0.37981(16) 0.87213(18) 0.0207(10) Uani 1 1 d . . . . .
C24 C -0.0797(4) 0.3631(2) 0.3854(2) 0.0320(12) Uani 1 1 d . . . . .
H24 H -0.144634 0.352997 0.386195 0.038 Uiso 1 1 calc R U . . .
C59 C 0.3586(4) 0.43617(17) 0.71557(19) 0.0264(11) Uani 1 1 d . . . . .
H59 H 0.384637 0.462434 0.734236 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3956(4) 0.19891(17) 0.50571(18) 0.0230(10) Uani 1 1 d . . . . .
H13 H 0.433714 0.224093 0.496093 0.028 Uiso 1 1 calc R U . . .
C52 C 0.2643(3) 0.19829(18) 0.70836(19) 0.0233(10) Uani 1 1 d . . . . .
C9 C 0.2394(4) 0.16359(18) 0.51094(19) 0.0267(11) Uani 1 1 d . . . . .
H9 H 0.170581 0.164567 0.505153 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3072(4) 0.19394(17) 0.66060(19) 0.0253(11) Uani 1 1 d . . . . .
H53 H 0.292944 0.167922 0.638443 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7610(3) 0.45437(16) 0.53708(18) 0.0206(10) Uani 1 1 d . . . . .
H39 H 0.720865 0.466806 0.505043 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1248(3) 0.24388(17) 0.36107(18) 0.0218(10) Uani 1 1 d . . . . .
H15 H 0.092840 0.270411 0.372449 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4388(3) 0.35369(17) 0.44062(18) 0.0200(10) Uani 1 1 d . . . . .
H5 H 0.476881 0.372243 0.465716 0.024 Uiso 1 1 calc R U . . .
C62 C 0.2916(3) 0.36115(16) 0.66106(17) 0.0187(9) Uani 1 1 d . . . . .
H62 H 0.266979 0.334940 0.641733 0.022 Uiso 1 1 calc R U . . .
C16 C 0.0979(3) 0.22629(18) 0.31066(18) 0.0235(11) Uani 1 1 d . . . . .
H16 H 0.047309 0.240357 0.288036 0.028 Uiso 1 1 calc R U . . .
C76 C 0.7141(4) 0.18072(17) 0.78962(18) 0.0239(11) Uani 1 1 d . . . . .
H76 H 0.782866 0.181188 0.796167 0.029 Uiso 1 1 calc R U . . .
C36 C 0.6960(3) 0.42331(15) 0.56629(18) 0.0179(9) Uani 1 1 d . . . . .
C23 C -0.0084(3) 0.34938(18) 0.42503(19) 0.0246(11) Uani 1 1 d . . . . .
H23 H -0.025661 0.330214 0.453054 0.029 Uiso 1 1 calc R U . . .
C58 C 0.4200(4) 0.40364(17) 0.69752(18) 0.0218(10) Uani 1 1 d . . . . .
H58 H 0.487974 0.408066 0.704778 0.026 Uiso 1 1 calc R U . . .
C33 C 0.1069(3) 0.41750(17) 0.53586(18) 0.0216(10) Uani 1 1 d . . . . .
H33 H 0.046053 0.402812 0.527575 0.026 Uiso 1 1 calc R U . . .
C47 C 0.7664(3) 0.15851(17) 0.57105(19) 0.0237(10) Uani 1 1 d . . . . .
H47 H 0.782028 0.166813 0.534372 0.028 Uiso 1 1 calc R U . . .
C55 C 0.1929(4) 0.16344(19) 0.7249(2) 0.0304(12) Uani 1 1 d . . . . .
H55 H 0.170886 0.174033 0.759461 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4543(4) 0.30642(18) 0.43013(19) 0.0249(11) Uani 1 1 d . . . . .
H4 H 0.504769 0.287891 0.447102 0.030 Uiso 1 1 calc R U . . .
C79 C 0.7371(4) 0.18472(16) 0.97336(18) 0.0204(10) Uani 1 1 d . . . . .
H79 H 0.704829 0.158414 0.985135 0.024 Uiso 1 1 calc R U . . .
C60 C 0.2587(4) 0.43047(18) 0.7064(2) 0.0288(12) Uani 1 1 d . . . . .
C54 C 0.3690(3) 0.22673(17) 0.64568(18) 0.0217(10) Uani 1 1 d . . . . .
H54 H 0.396258 0.222784 0.612879 0.026 Uiso 1 1 calc R U . . .
C75 C 0.6685(4) 0.14306(17) 0.76511(18) 0.0255(11) Uani 1 1 d . . . . .
H75 H 0.705702 0.117997 0.754275 0.031 Uiso 1 1 calc R U . . .
C91 C 0.7703(4) 0.41406(17) 0.77623(18) 0.0220(10) Uani 1 1 d . . . . .
C42 C 0.6141(4) 0.23123(18) 0.65622(19) 0.0254(11) Uani 1 1 d . . . . .
H42 H 0.598172 0.231382 0.692022 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2851(4) 0.45963(16) 0.56286(18) 0.0222(10) Uani 1 1 d . . . . .
H30 H 0.346109 0.473787 0.572650 0.027 Uiso 1 1 calc R U . . .
C17 C 0.1452(4) 0.18807(17) 0.29342(19) 0.0250(11) Uani 1 1 d . . . . .
H17 H 0.127145 0.175667 0.258951 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2012(4) 0.47801(16) 0.57985(18) 0.0234(11) Uani 1 1 d . . . . .
H31 H 0.204780 0.505021 0.601084 0.028 Uiso 1 1 calc R U . . .
C43 C 0.6748(4) 0.19725(18) 0.64082(19) 0.0284(12) Uani 1 1 d . . . . .
H43 H 0.700035 0.175025 0.666122 0.034 Uiso 1 1 calc R U . . .
C27 C 0.1101(4) 0.39162(18) 0.38276(19) 0.0256(11) Uani 1 1 d . . . . .
H27 H 0.175130 0.401504 0.381403 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1229(3) 0.25909(16) 0.49076(18) 0.0181(9) Uani 1 1 d . . . . .
H20A H 0.067100 0.257859 0.462908 0.022 Uiso 1 1 calc R U . . .
H20B H 0.114570 0.234553 0.517085 0.022 Uiso 1 1 calc R U . . .
C69 C 0.5621(4) 0.31117(18) 0.90188(19) 0.0238(11) Uani 1 1 d . . . . .
H69 H 0.564834 0.281176 0.916741 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4402(4) 0.16084(18) 0.5287(2) 0.0305(12) Uani 1 1 d . . . . .
H12 H 0.508893 0.159895 0.535109 0.037 Uiso 1 1 calc R U . . .
C74 C 0.5679(4) 0.14202(18) 0.75636(19) 0.0287(12) Uani 1 1 d . . . . .
H74 H 0.536292 0.116352 0.739025 0.034 Uiso 1 1 calc R U . . .
C61 C 0.2260(4) 0.39186(17) 0.6780(2) 0.0253(11) Uani 1 1 d . . . . .
H61 H 0.158349 0.386611 0.670263 0.030 Uiso 1 1 calc R U . . .
F02R F 0.4121(5) 0.48645(17) 0.83774(18) 0.101(2) Uani 1 1 d . . . . .
C3 C 0.3820(4) 0.29177(19) 0.39031(19) 0.0261(11) Uani 1 1 d . . . . .
H3 H 0.375982 0.261872 0.375305 0.031 Uiso 1 1 calc R U . . .
C86 C 0.9627(4) 0.3692(2) 0.8704(2) 0.0369(14) Uani 1 1 d . . . . .
H86 H 0.982181 0.352521 0.840931 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2848(4) 0.12546(18) 0.5337(2) 0.0321(12) Uani 1 1 d . . . . .
H10 H 0.246984 0.100186 0.543344 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1128(4) 0.45734(18) 0.56612(19) 0.0273(11) Uani 1 1 d . . . . .
H32 H 0.055571 0.470433 0.577434 0.033 Uiso 1 1 calc R U . . .
C41 C 0.8464(4) 0.42930(19) 0.5173(2) 0.0345(13) Uani 1 1 d . . . . .
H41A H 0.886857 0.416211 0.547821 0.052 Uiso 1 1 calc R U . . .
H41B H 0.885021 0.450871 0.498454 0.052 Uiso 1 1 calc R U . . .
H41C H 0.822524 0.404623 0.493030 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2193(4) 0.16800(19) 0.32705(19) 0.0276(11) Uani 1 1 d . . . . .
H18 H 0.252434 0.142089 0.314956 0.033 Uiso 1 1 calc R U . . .
F02Y F 0.5730(5) 0.4966(2) 0.84668(19) 0.113(2) Uani 1 1 d . . . . .
C92 C 0.6876(4) 0.4403(2) 0.7670(2) 0.0363(13) Uani 1 1 d . . . . .
H92 H 0.630547 0.431248 0.782144 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3853(4) 0.1233(2) 0.5428(2) 0.0356(13) Uani 1 1 d . . . . .
H11 H 0.416255 0.096783 0.558340 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0385(4) 0.4058(2) 0.3431(2) 0.0353(13) Uani 1 1 d . . . . .
H26 H 0.054637 0.425121 0.314972 0.042 Uiso 1 1 calc R U . . .
C94 C 0.7662(4) 0.49320(19) 0.7135(2) 0.0354(13) Uani 1 1 d . . . . .
H94 H 0.765287 0.520596 0.693024 0.042 Uiso 1 1 calc R U . . .
C56 C 0.2424(4) 0.11605(19) 0.7351(2) 0.0360(13) Uani 1 1 d . . . . .
H56A H 0.196414 0.094591 0.748732 0.054 Uiso 1 1 calc R U . . .
H56B H 0.299224 0.119409 0.761336 0.054 Uiso 1 1 calc R U . . .
H56C H 0.262808 0.104206 0.701578 0.054 Uiso 1 1 calc R U . . .
C25 C -0.0564(4) 0.3913(2) 0.3450(2) 0.0328(13) Uani 1 1 d . . . . .
H25 H -0.105456 0.401022 0.318249 0.039 Uiso 1 1 calc R U . . .
C48 C 0.8610(4) 0.1565(2) 0.6068(2) 0.0392(14) Uani 1 1 d . . . . .
H48A H 0.848140 0.147270 0.642870 0.059 Uiso 1 1 calc R U . . .
H48B H 0.891843 0.186761 0.608241 0.059 Uiso 1 1 calc R U . . .
H48C H 0.904305 0.134024 0.592604 0.059 Uiso 1 1 calc R U . . .
C64 C 0.2207(4) 0.51221(19) 0.7322(2) 0.0377(13) Uani 1 1 d . . . . .
H64A H 0.274216 0.513111 0.760791 0.056 Uiso 1 1 calc R U . . .
H64B H 0.167891 0.531993 0.741622 0.056 Uiso 1 1 calc R U . . .
H64C H 0.243628 0.523090 0.698876 0.056 Uiso 1 1 calc R U . . .
C49 C 0.7155(4) 0.11197(18) 0.5675(2) 0.0340(13) Uani 1 1 d . . . . .
H49A H 0.759676 0.088677 0.555768 0.051 Uiso 1 1 calc R U . . .
H49B H 0.657514 0.113778 0.541811 0.051 Uiso 1 1 calc R U . . .
H49C H 0.696601 0.103587 0.602666 0.051 Uiso 1 1 calc R U . . .
C95 C 0.8501(5) 0.4666(2) 0.7206(2) 0.0432(15) Uani 1 1 d . . . . .
H95 H 0.906043 0.475500 0.704304 0.052 Uiso 1 1 calc R U . . .
C90 C 0.8407(4) 0.4042(2) 0.9162(2) 0.0393(15) Uani 1 1 d . . . . .
H90 H 0.774549 0.411740 0.918585 0.047 Uiso 1 1 calc R U . . .
C96 C 0.8517(4) 0.4272(2) 0.7515(2) 0.0353(13) Uani 1 1 d . . . . .
H96 H 0.908673 0.408877 0.755849 0.042 Uiso 1 1 calc R U . . .
C63 C 0.1848(5) 0.4642(2) 0.7250(3) 0.0457(16) Uani 1 1 d . . . . .
H63 H 0.132408 0.465907 0.694598 0.055 Uiso 1 1 calc R U . . .
C57 C 0.1038(4) 0.1601(2) 0.6847(3) 0.0449(16) Uani 1 1 d . . . . .
H57A H 0.121878 0.146605 0.651507 0.067 Uiso 1 1 calc R U . . .
H57B H 0.077052 0.190897 0.677407 0.067 Uiso 1 1 calc R U . . .
H57C H 0.054949 0.140799 0.699190 0.067 Uiso 1 1 calc R U . . .
C88 C 1.0069(4) 0.4069(2) 0.9542(2) 0.0434(15) Uani 1 1 d . . . . .
H88 H 1.054795 0.416217 0.981777 0.052 Uiso 1 1 calc R U . . .
C89 C 0.9112(4) 0.4176(3) 0.9567(2) 0.0493(18) Uani 1 1 d . . . . .
H89 H 0.892671 0.434361 0.986437 0.059 Uiso 1 1 calc R U . . .
C40 C 0.7958(5) 0.49502(19) 0.5717(2) 0.0372(13) Uani 1 1 d . . . . .
H40A H 0.739655 0.512349 0.581533 0.056 Uiso 1 1 calc R U . . .
H40B H 0.836215 0.514980 0.551863 0.056 Uiso 1 1 calc R U . . .
H40C H 0.833872 0.483951 0.604128 0.056 Uiso 1 1 calc R U . . .
C93 C 0.6860(5) 0.4798(2) 0.7360(2) 0.0462(17) Uani 1 1 d . . . . .
H93 H 0.628268 0.497558 0.730505 0.055 Uiso 1 1 calc R U . . .
C87 C 1.0324(4) 0.3829(3) 0.9118(3) 0.0514(18) Uani 1 1 d . . . . .
H87 H 1.098553 0.375083 0.910001 0.062 Uiso 1 1 calc R U . . .
C65 C 0.1370(6) 0.4450(2) 0.7695(3) 0.072(3) Uani 1 1 d . . . . .
H65A H 0.109739 0.414843 0.759242 0.108 Uiso 1 1 calc R U . . .
H65B H 0.084935 0.465573 0.778022 0.108 Uiso 1 1 calc R U . . .
H65C H 0.184643 0.441666 0.800797 0.108 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.101(4) . ?
Ru1 N5 2.094(4) . ?
Ru1 N3 2.098(4) . ?
Ru1 N6 2.099(4) . ?
Ru1 C2 2.040(5) . ?
Ru1 C1 2.040(5) . ?
Fe1 P1 2.1991(13) . ?
Fe1 P2 2.1942(13) . ?
Fe1 N1 1.923(4) . ?
Fe1 C6 2.099(5) . ?
Fe1 C7 2.058(5) . ?
Fe1 C5 2.107(5) . ?
Fe1 C4 2.088(5) . ?
Fe1 C3 2.079(5) . ?
Fe2 P3 2.1938(13) . ?
Fe2 P4 2.2011(13) . ?
Fe2 N2 1.923(4) . ?
Fe2 C68 2.068(4) . ?
Fe2 C67 2.115(5) . ?
Fe2 C66 2.111(5) . ?
Fe2 C70 2.097(5) . ?
Fe2 C69 2.075(4) . ?
P1 C14 1.829(4) . ?
P1 C8 1.824(5) . ?
P1 C20 1.843(4) . ?
P3 C71 1.832(5) . ?
P3 C77 1.833(4) . ?
P3 C83 1.845(4) . ?
P2 C28 1.820(5) . ?
P2 C21 1.829(5) . ?
P2 C22 1.834(5) . ?
P4 C84 1.834(5) . ?
P4 C85 1.836(5) . ?
P4 C91 1.815(5) . ?
P08 F00C 1.599(3) . ?
P08 F00D 1.598(3) . ?
P08 F00E 1.601(3) . ?
P08 F00F 1.596(3) . ?
P08 F2 1.613(3) . ?
P08 F00H 1.610(3) . ?
P0B F00L 1.614(4) . ?
P0B F00P 1.578(4) . ?
P0B F00Q 1.582(5) . ?
P0B F00Y 1.572(5) . ?
P0B F02R 1.602(5) . ?
P0B F02Y 1.560(5) . ?
N4 C46 1.339(6) . ?
N4 C42 1.351(6) . ?
N5 C50 1.346(6) . ?
N5 C54 1.350(6) . ?
N3 C38 1.341(6) . ?
N3 C34 1.346(6) . ?
N2 C2 1.171(6) . ?
N1 C1 1.167(6) . ?
N6 C62 1.341(6) . ?
N6 C58 1.349(6) . ?
C72 H72 0.9500 . ?
C72 C71 1.389(7) . ?
C72 C73 1.388(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(6) . ?
C45 C44 1.390(7) . ?
C71 C76 1.395(7) . ?
C19 H19 0.9500 . ?
C19 C14 1.406(7) . ?
C19 C18 1.381(7) . ?
C14 C15 1.393(6) . ?
C8 C13 1.403(7) . ?
C8 C9 1.403(7) . ?
C78 H78 0.9500 . ?
C78 C77 1.401(6) . ?
C78 C79 1.387(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.377(6) . ?
C77 C82 1.400(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(7) . ?
C46 H46 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.383(6) . ?
C68 H68 0.9500 . ?
C68 C67 1.423(7) . ?
C68 C69 1.414(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.357(7) . ?
C67 H67 0.9500 . ?
C67 C66 1.401(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.394(6) . ?
C29 C30 1.392(7) . ?
C28 C33 1.397(6) . ?
C81 H81 0.9500 . ?
C81 C80 1.372(7) . ?
C81 C82 1.403(6) . ?
C66 H66 0.9500 . ?
C66 C70 1.407(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.520(6) . ?
C22 C23 1.391(6) . ?
C22 C27 1.402(7) . ?
C80 H80 0.9500 . ?
C80 C79 1.397(7) . ?
C44 C47 1.517(6) . ?
C44 C43 1.382(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.527(6) . ?
C82 H82 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.382(6) . ?
C35 C36 1.396(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.430(7) . ?
C6 C5 1.400(7) . ?
C34 H34 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.401(7) . ?
C7 H7 0.9500 . ?
C7 C3 1.406(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.372(7) . ?
C85 C90 1.396(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(7) . ?
C24 C25 1.371(8) . ?
C59 H59 0.9500 . ?
C59 C58 1.382(7) . ?
C59 C60 1.389(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.369(7) . ?
C52 C53 1.401(7) . ?
C52 C55 1.507(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.363(7) . ?
C39 H39 1.0000 . ?
C39 C36 1.520(6) . ?
C39 C41 1.517(7) . ?
C39 C40 1.520(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.423(7) . ?
C62 H62 0.9500 . ?
C62 C61 1.374(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(7) . ?
C76 H76 0.9500 . ?
C76 C75 1.380(7) . ?
C23 H23 0.9500 . ?
C58 H58 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.387(7) . ?
C47 H47 1.0000 . ?
C47 C48 1.514(7) . ?
C47 C49 1.527(7) . ?
C55 H55 1.0000 . ?
C55 C56 1.552(8) . ?
C55 C57 1.518(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.409(7) . ?
C79 H79 0.9500 . ?
C60 C61 1.385(7) . ?
C60 C63 1.528(7) . ?
C54 H54 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.390(8) . ?
C91 C92 1.378(7) . ?
C91 C96 1.396(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(7) . ?
C43 H43 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.397(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C69 H69 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.398(8) . ?
C74 H74 0.9500 . ?
C61 H61 0.9500 . ?
C3 H3 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.404(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(8) . ?
C32 H32 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C18 H18 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.390(8) . ?
C11 H11 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.385(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.392(8) . ?
C94 C93 1.357(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C25 H25 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C63 1.489(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C95 H95 0.9500 . ?
C95 C96 1.388(8) . ?
C90 H90 0.9500 . ?
C90 C89 1.395(7) . ?
C96 H96 0.9500 . ?
C63 H63 1.0000 . ?
C63 C65 1.470(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C88 H88 0.9500 . ?
C88 C89 1.372(9) . ?
C88 C87 1.354(9) . ?
C89 H89 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C93 H93 0.9500 . ?
C87 H87 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

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 N4 90.05(15) . . ?
N5 Ru1 N3 178.26(14) . . ?
N5 Ru1 N6 89.76(15) . . ?
N3 Ru1 N4 88.38(14) . . ?
N3 Ru1 N6 91.80(14) . . ?
N6 Ru1 N4 179.13(14) . . ?
C2 Ru1 N4 92.20(16) . . ?
C2 Ru1 N5 90.16(16) . . ?
C2 Ru1 N3 90.67(16) . . ?
C2 Ru1 N6 88.65(16) . . ?
C2 Ru1 C1 178.09(17) . . ?
C1 Ru1 N4 89.71(15) . . ?
C1 Ru1 N5 89.85(16) . . ?
C1 Ru1 N3 89.37(16) . . ?
C1 Ru1 N6 89.44(15) . . ?
P2 Fe1 P1 85.07(5) . . ?
N1 Fe1 P1 92.36(11) . . ?
N1 Fe1 P2 89.73(11) . . ?
N1 Fe1 C6 121.70(17) . . ?
N1 Fe1 C7 157.29(18) . . ?
N1 Fe1 C5 90.76(17) . . ?
N1 Fe1 C4 94.53(18) . . ?
N1 Fe1 C3 129.64(19) . . ?
C6 Fe1 P1 145.90(14) . . ?
C6 Fe1 P2 95.73(14) . . ?
C6 Fe1 C5 38.88(18) . . ?
C7 Fe1 P1 106.46(15) . . ?
C7 Fe1 P2 104.17(15) . . ?
C7 Fe1 C6 40.2(2) . . ?
C7 Fe1 C5 66.72(19) . . ?
C7 Fe1 C4 66.6(2) . . ?
C7 Fe1 C3 39.7(2) . . ?
C5 Fe1 P1 153.29(14) . . ?
C5 Fe1 P2 121.48(14) . . ?
C4 Fe1 P1 113.62(15) . . ?
C4 Fe1 P2 160.57(15) . . ?
C4 Fe1 C6 66.0(2) . . ?
C4 Fe1 C5 39.67(19) . . ?
C3 Fe1 P1 91.46(15) . . ?
C3 Fe1 P2 140.62(15) . . ?
C3 Fe1 C6 66.6(2) . . ?
C3 Fe1 C5 66.55(19) . . ?
C3 Fe1 C4 39.52(19) . . ?
P3 Fe2 P4 85.00(5) . . ?
N2 Fe2 P3 91.31(11) . . ?
N2 Fe2 P4 89.66(12) . . ?
N2 Fe2 C68 157.32(17) . . ?
N2 Fe2 C67 124.35(17) . . ?
N2 Fe2 C66 92.17(16) . . ?
N2 Fe2 C70 92.95(17) . . ?
N2 Fe2 C69 126.56(19) . . ?
C68 Fe2 P3 105.56(15) . . ?
C68 Fe2 P4 106.54(15) . . ?
C68 Fe2 C67 39.75(19) . . ?
C68 Fe2 C66 66.05(18) . . ?
C68 Fe2 C70 66.37(19) . . ?
C68 Fe2 C69 39.9(2) . . ?
C67 Fe2 P3 144.26(13) . . ?
C67 Fe2 P4 96.47(14) . . ?
C66 Fe2 P3 154.04(14) . . ?
C66 Fe2 P4 120.73(15) . . ?
C66 Fe2 C67 38.73(18) . . ?
C70 Fe2 P3 115.06(15) . . ?
C70 Fe2 P4 159.67(15) . . ?
C70 Fe2 C67 65.58(19) . . ?
C70 Fe2 C66 39.06(19) . . ?
C69 Fe2 P3 91.78(14) . . ?
C69 Fe2 P4 143.74(15) . . ?
C69 Fe2 C67 66.22(19) . . ?
C69 Fe2 C66 65.75(19) . . ?
C69 Fe2 C70 39.24(19) . . ?
C14 P1 Fe1 115.04(15) . . ?
C14 P1 C20 104.4(2) . . ?
C8 P1 Fe1 119.31(16) . . ?
C8 P1 C14 101.1(2) . . ?
C8 P1 C20 104.8(2) . . ?
C20 P1 Fe1 110.63(15) . . ?
C71 P3 Fe2 117.90(15) . . ?
C71 P3 C77 100.9(2) . . ?
C71 P3 C83 104.7(2) . . ?
C77 P3 Fe2 117.51(14) . . ?
C77 P3 C83 103.4(2) . . ?
C83 P3 Fe2 110.65(16) . . ?
C28 P2 Fe1 119.63(15) . . ?
C28 P2 C21 103.4(2) . . ?
C28 P2 C22 100.7(2) . . ?
C21 P2 Fe1 106.13(15) . . ?
C21 P2 C22 104.6(2) . . ?
C22 P2 Fe1 120.37(15) . . ?
C84 P4 Fe2 105.68(15) . . ?
C84 P4 C85 104.3(2) . . ?
C85 P4 Fe2 119.72(15) . . ?
C91 P4 Fe2 120.71(17) . . ?
C91 P4 C84 103.1(2) . . ?
C91 P4 C85 101.1(2) . . ?
F00C P08 F00E 89.67(16) . . ?
F00C P08 F2 89.49(16) . . ?
F00C P08 F00H 90.15(16) . . ?
F00D P08 F00C 179.7(2) . . ?
F00D P08 F00E 90.64(17) . . ?
F00D P08 F2 90.20(17) . . ?
F00D P08 F00H 89.73(16) . . ?
F00E P08 F2 178.94(18) . . ?
F00E P08 F00H 90.24(17) . . ?
F00F P08 F00C 90.41(16) . . ?
F00F P08 F00D 89.69(16) . . ?
F00F P08 F00E 90.85(17) . . ?
F00F P08 F2 89.81(16) . . ?
F00F P08 F00H 178.78(18) . . ?
F00H P08 F2 89.11(17) . . ?
F00P P0B F00L 179.3(3) . . ?
F00P P0B F00Q 90.8(2) . . ?
F00P P0B F02R 89.9(2) . . ?
F00Q P0B F00L 88.6(2) . . ?
F00Q P0B F02R 178.4(3) . . ?
F00Y P0B F00L 88.4(2) . . ?
F00Y P0B F00P 91.6(3) . . ?
F00Y P0B F00Q 90.6(3) . . ?
F00Y P0B F02R 87.9(3) . . ?
F02R P0B F00L 90.8(2) . . ?
F02Y P0B F00L 90.6(3) . . ?
F02Y P0B F00P 89.4(3) . . ?
F02Y P0B F00Q 91.4(4) . . ?
F02Y P0B F00Y 177.7(4) . . ?
F02Y P0B F02R 90.1(4) . . ?
C46 N4 Ru1 121.6(3) . . ?
C46 N4 C42 116.1(4) . . ?
C42 N4 Ru1 122.2(3) . . ?
C50 N5 Ru1 123.2(3) . . ?
C50 N5 C54 115.6(4) . . ?
C54 N5 Ru1 121.2(3) . . ?
C38 N3 Ru1 121.6(3) . . ?
C38 N3 C34 116.9(4) . . ?
C34 N3 Ru1 121.2(3) . . ?
C2 N2 Fe2 170.9(4) . . ?
C1 N1 Fe1 170.2(4) . . ?
C62 N6 Ru1 121.4(3) . . ?
C62 N6 C58 116.1(4) . . ?
C58 N6 Ru1 122.3(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C73 C72 C71 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
C46 C45 C44 120.8(4) . . ?
C44 C45 H45 119.6 . . ?
N2 C2 Ru1 174.6(4) . . ?
C72 C71 P3 119.2(3) . . ?
C72 C71 C76 118.7(4) . . ?
C76 C71 P3 122.0(4) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C14 119.5(5) . . ?
C19 C14 P1 120.9(3) . . ?
C15 C14 P1 120.4(4) . . ?
C15 C14 C19 118.5(4) . . ?
C13 C8 P1 120.0(4) . . ?
C13 C8 C9 118.7(4) . . ?
C9 C8 P1 121.1(4) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C79 C78 C77 120.2(4) . . ?
N3 C38 H38 118.3 . . ?
N3 C38 C37 123.3(4) . . ?
C37 C38 H38 118.3 . . ?
C78 C77 P3 120.9(3) . . ?
C82 C77 P3 120.1(3) . . ?
C82 C77 C78 118.9(4) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.7(5) . . ?
C74 C73 H73 120.1 . . ?
N4 C46 C45 123.5(4) . . ?
N4 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
N1 C1 Ru1 176.4(4) . . ?
C38 C37 H37 119.9 . . ?
C38 C37 C36 120.3(4) . . ?
C36 C37 H37 119.9 . . ?
Fe2 C68 H68 123.3 . . ?
C67 C68 Fe2 71.9(3) . . ?
C67 C68 H68 126.2 . . ?
C69 C68 Fe2 70.3(3) . . ?
C69 C68 H68 126.2 . . ?
C69 C68 C67 107.6(4) . . ?
N5 C50 H50 118.0 . . ?
N5 C50 C51 124.1(4) . . ?
C51 C50 H50 118.0 . . ?
Fe2 C67 H67 126.5 . . ?
C68 C67 Fe2 68.3(3) . . ?
C68 C67 H67 126.2 . . ?
C66 C67 Fe2 70.5(3) . . ?
C66 C67 C68 107.5(4) . . ?
C66 C67 H67 126.2 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C29 C28 P2 120.4(3) . . ?
C29 C28 C33 119.0(4) . . ?
C33 C28 P2 120.6(4) . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.1(4) . . ?
C82 C81 H81 119.9 . . ?
Fe2 C66 H66 125.2 . . ?
C67 C66 Fe2 70.8(3) . . ?
C67 C66 H66 125.7 . . ?
C67 C66 C70 108.7(4) . . ?
C70 C66 Fe2 70.0(3) . . ?
C70 C66 H66 125.7 . . ?
P2 C21 H21A 109.9 . . ?
P2 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C20 C21 P2 108.8(3) . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C23 C22 P2 122.8(4) . . ?
C23 C22 C27 117.6(4) . . ?
C27 C22 P2 119.5(4) . . ?
C81 C80 H80 120.0 . . ?
C81 C80 C79 120.0(4) . . ?
C79 C80 H80 120.0 . . ?
C45 C44 C47 122.2(4) . . ?
C43 C44 C45 115.7(4) . . ?
C43 C44 C47 122.0(4) . . ?
P3 C83 H83A 109.7 . . ?
P3 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 P3 109.7(3) . . ?
C84 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
C77 C82 C81 120.3(4) . . ?
C77 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
Fe1 C6 H6 126.4 . . ?
C7 C6 Fe1 68.4(3) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 Fe1 70.9(3) . . ?
C5 C6 H6 126.0 . . ?
C5 C6 C7 108.1(4) . . ?
N3 C34 C35 122.8(4) . . ?
N3 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
Fe2 C70 H70 125.1 . . ?
C66 C70 Fe2 71.0(3) . . ?
C66 C70 H70 126.0 . . ?
C69 C70 Fe2 69.5(3) . . ?
C69 C70 C66 108.0(4) . . ?
C69 C70 H70 126.0 . . ?
Fe1 C7 H7 123.3 . . ?
C6 C7 Fe1 71.4(3) . . ?
C6 C7 H7 126.1 . . ?
C3 C7 Fe1 70.9(3) . . ?
C3 C7 C6 107.9(4) . . ?
C3 C7 H7 126.1 . . ?
P4 C84 H84A 110.1 . . ?
P4 C84 H84B 110.1 . . ?
C83 C84 P4 108.0(3) . . ?
C83 C84 H84A 110.1 . . ?
C83 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
C86 C85 P4 122.4(4) . . ?
C86 C85 C90 118.0(5) . . ?
C90 C85 P4 119.6(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.1(5) . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C51 C52 C53 115.4(4) . . ?
C51 C52 C55 122.9(4) . . ?
C53 C52 C55 121.7(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(5) . . ?
C54 C53 H53 119.7 . . ?
C36 C39 H39 107.3 . . ?
C36 C39 C40 110.8(4) . . ?
C41 C39 H39 107.3 . . ?
C41 C39 C36 113.1(4) . . ?
C41 C39 C40 110.6(4) . . ?
C40 C39 H39 107.3 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
Fe1 C5 H5 125.7 . . ?
C6 C5 Fe1 70.2(3) . . ?
C6 C5 H5 126.2 . . ?
C6 C5 C4 107.7(4) . . ?
C4 C5 Fe1 69.4(3) . . ?
C4 C5 H5 126.2 . . ?
N6 C62 H62 118.0 . . ?
N6 C62 C61 124.0(4) . . ?
C61 C62 H62 118.0 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C71 C76 H76 119.6 . . ?
C75 C76 C71 120.8(5) . . ?
C75 C76 H76 119.6 . . ?
C37 C36 C35 116.6(4) . . ?
C37 C36 C39 120.9(4) . . ?
C35 C36 C39 122.5(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
N6 C58 C59 123.2(5) . . ?
N6 C58 H58 118.4 . . ?
C59 C58 H58 118.4 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(5) . . ?
C32 C33 H33 119.9 . . ?
C44 C47 H47 107.7 . . ?
C44 C47 C49 110.4(4) . . ?
C48 C47 C44 111.7(4) . . ?
C48 C47 H47 107.7 . . ?
C48 C47 C49 111.5(5) . . ?
C49 C47 H47 107.7 . . ?
C52 C55 H55 107.5 . . ?
C52 C55 C56 110.7(4) . . ?
C52 C55 C57 111.7(5) . . ?
C56 C55 H55 107.5 . . ?
C57 C55 H55 107.5 . . ?
C57 C55 C56 111.7(5) . . ?
Fe1 C4 H4 125.0 . . ?
C5 C4 Fe1 70.9(3) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 Fe1 69.9(3) . . ?
C3 C4 C5 108.4(4) . . ?
C3 C4 H4 125.8 . . ?
C78 C79 C80 120.4(4) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C59 C60 C63 124.1(5) . . ?
C61 C60 C59 116.8(5) . . ?
C61 C60 C63 119.1(5) . . ?
N5 C54 C53 123.6(4) . . ?
N5 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
C76 C75 H75 120.2 . . ?
C76 C75 C74 119.6(5) . . ?
C74 C75 H75 120.2 . . ?
C92 C91 P4 120.9(4) . . ?
C92 C91 C96 117.9(5) . . ?
C96 C91 P4 121.2(4) . . ?
N4 C42 H42 118.5 . . ?
N4 C42 C43 123.0(4) . . ?
C43 C42 H42 118.5 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.3 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.8(5) . . ?
C42 C43 H43 119.6 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.1(5) . . ?
C26 C27 H27 119.5 . . ?
P1 C20 H20A 109.7 . . ?
P1 C20 H20B 109.7 . . ?
C21 C20 P1 109.8(3) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
Fe2 C69 H69 124.6 . . ?
C68 C69 Fe2 69.8(3) . . ?
C68 C69 H69 125.9 . . ?
C70 C69 Fe2 71.3(3) . . ?
C70 C69 C68 108.2(4) . . ?
C70 C69 H69 125.9 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.5(5) . . ?
C11 C12 H12 119.8 . . ?
C73 C74 C75 120.4(5) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C62 C61 C60 119.8(5) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
Fe1 C3 H3 125.6 . . ?
C7 C3 Fe1 69.3(3) . . ?
C7 C3 C4 107.9(5) . . ?
C7 C3 H3 126.0 . . ?
C4 C3 Fe1 70.6(3) . . ?
C4 C3 H3 126.0 . . ?
C85 C86 H86 119.7 . . ?
C85 C86 C87 120.6(5) . . ?
C87 C86 H86 119.7 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(5) . . ?
C11 C10 H10 119.6 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.8 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C91 C92 H92 119.3 . . ?
C91 C92 C93 121.3(5) . . ?
C93 C92 H92 119.3 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.1(5) . . ?
C10 C11 H11 120.5 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26 120.2 . . ?
C95 C94 H94 120.1 . . ?
C93 C94 H94 120.1 . . ?
C93 C94 C95 119.7(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C94 C95 H95 120.1 . . ?
C96 C95 C94 119.9(5) . . ?
C96 C95 H95 120.1 . . ?
C85 C90 H90 119.8 . . ?
C89 C90 C85 120.5(5) . . ?
C89 C90 H90 119.8 . . ?
C91 C96 H96 119.7 . . ?
C95 C96 C91 120.7(5) . . ?
C95 C96 H96 119.7 . . ?
C60 C63 H63 104.7 . . ?
C64 C63 C60 114.5(5) . . ?
C64 C63 H63 104.7 . . ?
C65 C63 C60 110.9(5) . . ?
C65 C63 C64 115.9(6) . . ?
C65 C63 H63 104.7 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C89 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
C87 C88 C89 119.2(5) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 C90 120.7(5) . . ?
C88 C89 H89 119.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C92 C93 H93 119.8 . . ?
C94 C93 C92 120.4(6) . . ?
C94 C93 H93 119.8 . . ?
C86 C87 H87 119.4 . . ?
C88 C87 C86 121.1(6) . . ?
C88 C87 H87 119.4 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N4 C46 C45 -178.0(3) . . . . ?
Ru1 N4 C42 C43 179.4(4) . . . . ?
Ru1 N5 C50 C51 176.1(4) . . . . ?
Ru1 N5 C54 C53 -176.2(4) . . . . ?
Ru1 N3 C38 C37 -170.8(3) . . . . ?
Ru1 N3 C34 C35 171.9(3) . . . . ?
Ru1 N6 C62 C61 176.1(4) . . . . ?
Ru1 N6 C58 C59 -176.5(3) . . . . ?
Fe1 P1 C14 C19 104.6(4) . . . . ?
Fe1 P1 C14 C15 -70.2(4) . . . . ?
Fe1 P1 C8 C13 -21.2(4) . . . . ?
Fe1 P1 C8 C9 164.2(3) . . . . ?
Fe1 P1 C20 C21 -14.5(3) . . . . ?
Fe1 P2 C28 C29 5.8(4) . . . . ?
Fe1 P2 C28 C33 -173.2(3) . . . . ?
Fe1 P2 C21 C20 -48.7(3) . . . . ?
Fe1 P2 C22 C23 127.1(4) . . . . ?
Fe1 P2 C22 C27 -55.1(4) . . . . ?
Fe1 C6 C7 C3 -61.9(3) . . . . ?
Fe1 C6 C5 C4 59.6(3) . . . . ?
Fe1 C7 C3 C4 -60.3(3) . . . . ?
Fe1 C5 C4 C3 60.1(3) . . . . ?
Fe1 C4 C3 C7 59.5(3) . . . . ?
Fe2 P3 C71 C72 -24.7(4) . . . . ?
Fe2 P3 C71 C76 160.2(3) . . . . ?
Fe2 P3 C77 C78 105.6(3) . . . . ?
Fe2 P3 C77 C82 -70.9(4) . . . . ?
Fe2 P3 C83 C84 -15.1(4) . . . . ?
Fe2 P4 C84 C83 -50.1(3) . . . . ?
Fe2 P4 C85 C86 133.4(4) . . . . ?
Fe2 P4 C85 C90 -47.4(5) . . . . ?
Fe2 P4 C91 C92 16.7(5) . . . . ?
Fe2 P4 C91 C96 -162.6(4) . . . . ?
Fe2 C68 C67 C66 59.8(3) . . . . ?
Fe2 C68 C69 C70 -61.2(3) . . . . ?
Fe2 C67 C66 C70 60.0(3) . . . . ?
Fe2 C66 C70 C69 59.9(3) . . . . ?
Fe2 C70 C69 C68 60.3(3) . . . . ?
P1 C14 C15 C16 176.2(4) . . . . ?
P1 C8 C13 C12 -174.5(4) . . . . ?
P1 C8 C9 C10 174.1(4) . . . . ?
P3 C71 C76 C75 177.0(4) . . . . ?
P3 C77 C82 C81 179.7(3) . . . . ?
P3 C83 C84 P4 40.5(4) . . . . ?
P2 C28 C33 C32 -179.2(4) . . . . ?
P2 C21 C20 P1 39.2(4) . . . . ?
P2 C22 C23 C24 178.3(4) . . . . ?
P2 C22 C27 C26 -177.9(4) . . . . ?
P4 C85 C86 C87 179.0(5) . . . . ?
P4 C85 C90 C89 -178.7(5) . . . . ?
P4 C91 C92 C93 177.9(5) . . . . ?
P4 C91 C96 C95 -177.8(5) . . . . ?
N4 C42 C43 C44 -0.7(9) . . . . ?
N5 C50 C51 C52 -0.4(7) . . . . ?
N3 C38 C37 C36 -1.4(7) . . . . ?
N6 C62 C61 C60 -0.2(7) . . . . ?
C72 C71 C76 C75 2.0(7) . . . . ?
C72 C73 C74 C75 2.0(7) . . . . ?
C45 C44 C47 C48 127.9(5) . . . . ?
C45 C44 C47 C49 -107.4(5) . . . . ?
C45 C44 C43 C42 -1.3(8) . . . . ?
C71 P3 C77 C78 -24.0(4) . . . . ?
C71 P3 C77 C82 159.5(4) . . . . ?
C71 P3 C83 C84 112.9(3) . . . . ?
C71 C72 C73 C74 -1.1(7) . . . . ?
C71 C76 C75 C74 -1.1(7) . . . . ?
C19 C14 C15 C16 1.3(7) . . . . ?
C14 P1 C8 C13 106.0(4) . . . . ?
C14 P1 C8 C9 -68.6(4) . . . . ?
C14 P1 C20 C21 -138.7(3) . . . . ?
C14 C19 C18 C17 -0.7(7) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C8 P1 C14 C19 -25.4(4) . . . . ?
C8 P1 C14 C15 159.9(4) . . . . ?
C8 P1 C20 C21 115.4(3) . . . . ?
C8 C13 C12 C11 0.4(8) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C78 C77 C82 C81 3.1(6) . . . . ?
C38 N3 C34 C35 -1.6(6) . . . . ?
C38 C37 C36 C35 -1.0(7) . . . . ?
C38 C37 C36 C39 178.7(4) . . . . ?
C77 P3 C71 C72 104.6(4) . . . . ?
C77 P3 C71 C76 -70.4(4) . . . . ?
C77 P3 C83 C84 -141.8(3) . . . . ?
C77 C78 C79 C80 0.1(7) . . . . ?
C73 C72 C71 P3 -176.1(3) . . . . ?
C73 C72 C71 C76 -0.9(6) . . . . ?
C46 N4 C42 C43 1.4(7) . . . . ?
C46 C45 C44 C47 -178.2(4) . . . . ?
C46 C45 C44 C43 2.6(7) . . . . ?
C68 C67 C66 Fe2 -58.5(3) . . . . ?
C68 C67 C66 C70 1.5(5) . . . . ?
C50 N5 C54 C53 0.8(7) . . . . ?
C50 C51 C52 C53 1.8(7) . . . . ?
C50 C51 C52 C55 -177.9(4) . . . . ?
C67 C68 C69 Fe2 62.6(3) . . . . ?
C67 C68 C69 C70 1.4(5) . . . . ?
C67 C66 C70 Fe2 -60.5(3) . . . . ?
C67 C66 C70 C69 -0.6(5) . . . . ?
C51 C52 C53 C54 -1.8(7) . . . . ?
C51 C52 C55 C56 -116.0(5) . . . . ?
C51 C52 C55 C57 118.8(6) . . . . ?
C29 C28 C33 C32 1.7(7) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C28 P2 C21 C20 -175.4(3) . . . . ?
C28 P2 C22 C23 -99.0(4) . . . . ?
C28 P2 C22 C27 78.8(4) . . . . ?
C28 C29 C30 C31 -1.0(7) . . . . ?
C28 C33 C32 C31 -2.2(7) . . . . ?
C81 C80 C79 C78 1.7(7) . . . . ?
C66 C70 C69 Fe2 -60.8(3) . . . . ?
C66 C70 C69 C68 -0.5(5) . . . . ?
C21 P2 C28 C29 123.5(4) . . . . ?
C21 P2 C28 C33 -55.6(4) . . . . ?
C21 P2 C22 C23 8.0(5) . . . . ?
C21 P2 C22 C27 -174.2(4) . . . . ?
C22 P2 C28 C29 -128.5(4) . . . . ?
C22 P2 C28 C33 52.4(4) . . . . ?
C22 P2 C21 C20 79.6(3) . . . . ?
C22 C27 C26 C25 0.0(9) . . . . ?
C80 C81 C82 C77 -1.4(7) . . . . ?
C44 C45 C46 N4 -2.1(7) . . . . ?
C83 P3 C71 C72 -148.2(3) . . . . ?
C83 P3 C71 C76 36.8(4) . . . . ?
C83 P3 C77 C78 -132.2(4) . . . . ?
C83 P3 C77 C82 51.3(4) . . . . ?
C82 C81 C80 C79 -1.0(7) . . . . ?
C6 C7 C3 Fe1 62.2(3) . . . . ?
C6 C7 C3 C4 1.9(5) . . . . ?
C6 C5 C4 Fe1 -60.1(3) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C34 N3 C38 C37 2.7(7) . . . . ?
C34 C35 C36 C37 2.1(7) . . . . ?
C34 C35 C36 C39 -177.7(4) . . . . ?
C7 C6 C5 Fe1 -58.4(3) . . . . ?
C7 C6 C5 C4 1.2(5) . . . . ?
C84 P4 C85 C86 15.5(5) . . . . ?
C84 P4 C85 C90 -165.2(4) . . . . ?
C84 P4 C91 C92 134.1(4) . . . . ?
C84 P4 C91 C96 -45.2(5) . . . . ?
C85 P4 C84 C83 77.0(3) . . . . ?
C85 P4 C91 C92 -118.1(5) . . . . ?
C85 P4 C91 C96 62.6(5) . . . . ?
C85 C86 C87 C88 -0.3(11) . . . . ?
C85 C90 C89 C88 -0.3(11) . . . . ?
C59 C60 C61 C62 0.9(7) . . . . ?
C59 C60 C63 C64 25.5(8) . . . . ?
C59 C60 C63 C65 -107.9(7) . . . . ?
C13 C8 C9 C10 -0.6(7) . . . . ?
C13 C12 C11 C10 -0.7(8) . . . . ?
C52 C53 C54 N5 0.6(8) . . . . ?
C9 C8 C13 C12 0.3(7) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C53 C52 C55 C56 64.4(6) . . . . ?
C53 C52 C55 C57 -60.8(7) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C5 C6 C7 Fe1 60.0(3) . . . . ?
C5 C6 C7 C3 -1.9(5) . . . . ?
C5 C4 C3 Fe1 -60.7(3) . . . . ?
C5 C4 C3 C7 -1.2(5) . . . . ?
C62 N6 C58 C59 -0.2(6) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C76 C75 C74 C73 -0.9(7) . . . . ?
C36 C35 C34 N3 -0.8(7) . . . . ?
C23 C22 C27 C26 0.0(8) . . . . ?
C23 C24 C25 C26 0.9(9) . . . . ?
C58 N6 C62 C61 -0.2(6) . . . . ?
C58 C59 C60 C61 -1.3(7) . . . . ?
C58 C59 C60 C63 179.6(5) . . . . ?
C47 C44 C43 C42 179.5(5) . . . . ?
C55 C52 C53 C54 177.8(5) . . . . ?
C79 C78 C77 P3 -179.0(3) . . . . ?
C79 C78 C77 C82 -2.4(6) . . . . ?
C60 C59 C58 N6 1.0(7) . . . . ?
C54 N5 C50 C51 -0.9(7) . . . . ?
C91 P4 C84 C83 -177.7(3) . . . . ?
C91 P4 C85 C86 -91.3(5) . . . . ?
C91 P4 C85 C90 88.0(5) . . . . ?
C91 C92 C93 C94 0.7(10) . . . . ?
C42 N4 C46 C45 0.0(7) . . . . ?
C30 C29 C28 P2 -179.2(3) . . . . ?
C30 C29 C28 C33 -0.1(7) . . . . ?
C30 C31 C32 C33 1.0(7) . . . . ?
C43 C44 C47 C48 -52.9(7) . . . . ?
C43 C44 C47 C49 71.8(6) . . . . ?
C27 C22 C23 C24 0.4(8) . . . . ?
C27 C26 C25 C24 -0.4(9) . . . . ?
C20 P1 C14 C19 -134.0(4) . . . . ?
C20 P1 C14 C15 51.2(4) . . . . ?
C20 P1 C8 C13 -145.7(4) . . . . ?
C20 P1 C8 C9 39.7(4) . . . . ?
C69 C68 C67 Fe2 -61.6(3) . . . . ?
C69 C68 C67 C66 -1.8(5) . . . . ?
C61 C60 C63 C64 -153.6(5) . . . . ?
C61 C60 C63 C65 73.0(8) . . . . ?
C86 C85 C90 C89 0.6(9) . . . . ?
C41 C39 C36 C37 -136.6(5) . . . . ?
C41 C39 C36 C35 43.1(6) . . . . ?
C18 C19 C14 P1 -175.3(4) . . . . ?
C18 C19 C14 C15 -0.5(7) . . . . ?
C92 C91 C96 C95 2.9(9) . . . . ?
C94 C95 C96 C91 -0.8(9) . . . . ?
C25 C24 C23 C22 -0.9(9) . . . . ?
C95 C94 C93 C92 1.4(10) . . . . ?
C90 C85 C86 C87 -0.3(9) . . . . ?
C96 C91 C92 C93 -2.8(9) . . . . ?
C63 C60 C61 C62 -180.0(5) . . . . ?
C89 C88 C87 C86 0.6(11) . . . . ?
C40 C39 C36 C37 98.5(5) . . . . ?
C40 C39 C36 C35 -81.7(6) . . . . ?
C93 C94 C95 C96 -1.3(10) . . . . ?
C87 C88 C89 C90 -0.3(11) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.005 0.000 0.500 708 116 ' '
2 -0.007 0.007 0.146 8 0 ' '
3 0.011 0.500 0.000 708 116 ' '
4 -0.007 0.493 0.646 8 0 ' '
5 0.007 0.507 0.354 8 0 ' '
6 0.007 0.993 0.854 8 0 ' '
7 -0.017 0.071 0.145 11 0 ' '
8 -0.017 0.429 0.645 11 0 ' '
9 0.014 0.549 0.558 8 0 ' '
10 0.017 0.571 0.355 11 0 ' '
11 0.017 0.929 0.855 11 0 ' '
12 0.014 0.951 0.058 8 0 ' '
13 0.500 0.500 0.500 270 91 ' '
14 0.500 1.000 0.000 270 91 ' '
15 0.986 0.049 0.942 8 0 ' '
16 0.986 0.451 0.442 8 0 ' '

_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 3.232
_oxdiff_exptl_absorpt_empirical_full_min 0.448
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2226475'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H105 Fe2 N6 P4 Ru, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C99 H107 Cl2 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         2078.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P F Cl Ru Fe '
_chemical_oxdiff_usercomment     'C H N P F Cl Ru Fe '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.2693(2)
_cell_length_b                   16.9532(2)
_cell_length_c                   19.1955(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.015(2)
_cell_angle_gamma                90
_cell_volume                     4776.16(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19186
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.9720
_cell_measurement_theta_min      2.6150
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    3.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39077
_diffrn_reflns_point_group_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.728
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.174
_diffrn_reflns_theta_min         2.082
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  70.00   0.50    0.05    --   76.11 -37.00 167.00  140
  2  ω     61.00 105.00   0.50    0.05    --   76.11-125.00  60.00   88
  3  ω     22.00  50.00   0.50    0.05    --   76.11-125.00  60.00   56
  4  ω      1.00  62.00   0.50    0.05    --   76.11 -38.00-120.00  122
  5  ω     79.00 104.00   0.50    0.05    --   76.11  37.00 -36.00   50
  6  ω    -15.00  77.00   0.50    0.05    --   -0.94  37.00 -36.00  184
  7  ω    -57.00  -5.00   0.50    0.05    --  -77.99  38.00  60.00  104
  8  ω    -69.00  -1.00   0.50    0.05    --  -77.99  38.00 120.00  136
  9  ω    -65.00   0.00   0.50    0.05    --  -77.99  37.00 -36.00  130
 10  ω    -78.00 -52.00   0.50    0.05    --  -77.99  57.00 150.00   52
 11  ω    -37.00  -9.00   0.50    0.05    --  -77.99  57.00 150.00   56
 12  ω    -71.00  -4.00   0.50    0.05    --  -77.99  38.00 150.00  134
 13  ω   -155.00 -56.00   0.50    0.05    --  -77.99 -37.00 167.00  198
 14  ω   -113.00 -87.00   0.50    0.05    --  -77.99-125.00 -60.00   52
 15  ω   -142.00 -89.00   0.50    0.05    --  -77.99 -99.00 -90.00  106
 16  ω   -152.00-127.00   0.50    0.05    --  -77.99-125.00 -60.00   50
 17  ω    -62.00 -21.00   0.50    0.05    --   -0.94 -37.00 167.00   82
 18  ω     -7.00  38.00   0.50    0.05    --   -0.94 -99.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Synergy Custom(Liquid MetalJet D2+)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0359251000
_diffrn_orient_matrix_UB_12      0.0153796000
_diffrn_orient_matrix_UB_13      -0.0705507000
_diffrn_orient_matrix_UB_21      -0.0721460000
_diffrn_orient_matrix_UB_22      0.0337667000
_diffrn_orient_matrix_UB_23      0.0148490000
_diffrn_orient_matrix_UB_31      0.0427955000
_diffrn_orient_matrix_UB_32      0.0697125000
_diffrn_orient_matrix_UB_33      0.0084258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.441
_reflns_Friedel_fraction_full    0.515
_reflns_Friedel_fraction_max     0.461
_reflns_number_gt                14015
_reflns_number_total             15784
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 3780 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         15784
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01S(H01S), C02F(H02J), C037(H037)
2.b Secondary CH2 refined with riding coordinates:
 C016(H01A,H01B), C028(H02A,H02B), C02Z(H2,HB), C03A(H03D,H03E), C03C(H03V,H03W)
2.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y), C010(H010),
 C011(H011), C013(H013), C014(H014), C019(H019), C01A(H01C), C01B(H01D),
 C01C(H01E), C01D(H01F), C01E(H01G), C01G(H01K), C01J(H01L), C01L(H01M),
 C01M(H01N), C01N(H01O), C01O(H01P), C01R(H01R), C01T(H01T), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020), C021(H021), C023(H023),
 C024(H024), C025(H025), C026(H026), C027(H027), C029(H029), C02A(H02C),
 C02B(H02D), C02C(H02E), C02E(H02I), C02G(H02K), C02H(H02L), C02I(H02M),
 C02J(H02N), C02K(H02O), C02L(H02P), C02M(H02Q), C02N(H02R), C02P(H02S),
 C02Q(H02T), C02R(H02U), C02S(H02V), C02T(H02W), C02U(H02X), C02V(H02Y),
 C02W(H02Z), C02Y(H1), C030(H030), C031(H031), C032(H032), C033(H033),
 C036(H036), C038(H038), C039(H039), C03E(H03L)
2.d Idealised Me refined as rotating group:
 C01F(H01H,H01I,H01J), C02D(H02F,H02G,H02H), C02X(H02,H,HA), C035(H03A,H03B,
 H03C), C03B(H03F,H03G,H03H), C03D(H03I,H03J,H03K), C03F(H03M,H03N,H03O),
 C03H(H03P,H03Q,H03R), C03I(H03S,H03T,H03U), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.21821(3) -0.50051(3) -0.24530(2) 0.02558(12) Uani 1 1 d . . . . .
Fe2 Fe -0.09764(6) -0.41404(6) -0.45851(5) 0.0257(2) Uani 1 1 d . . . . .
Fe1 Fe -0.37086(6) -0.60106(6) -0.05600(5) 0.0265(2) Uani 1 1 d . . . . .
P2 P -0.26253(11) -0.56903(10) 0.03943(9) 0.0281(4) Uani 1 1 d . . . . .
P3 P -0.20717(11) -0.47152(10) -0.54244(9) 0.0270(3) Uani 1 1 d . . . . .
P1 P -0.42325(10) -0.48199(9) -0.04525(9) 0.0270(3) Uani 1 1 d . . . . .
P4 P -0.02120(10) -0.52439(10) -0.45939(9) 0.0264(3) Uani 1 1 d . . . . .
P008 P -0.23767(13) -0.18691(11) 0.03376(10) 0.0344(4) Uani 1 1 d . . . . .
Cl09 Cl -0.32614(17) -0.91208(14) -0.31407(12) 0.0585(5) Uani 1 1 d . . . . .
P00A P -0.32034(16) -0.78295(13) -0.53031(12) 0.0474(5) Uani 1 1 d . . . . .
Cl0B Cl -0.44517(19) -0.7875(2) -0.28887(15) 0.0781(8) Uani 1 1 d . . . . .
F00C F -0.2833(3) -0.1197(3) 0.0711(2) 0.0419(10) Uani 1 1 d . . . . .
F00D F -0.2171(4) -0.1228(3) -0.0203(3) 0.0574(13) Uani 1 1 d . . . . .
F00E F -0.3338(3) -0.2038(3) -0.0239(3) 0.0613(14) Uani 1 1 d . . . . .
F00F F -0.2905(3) -0.7047(3) -0.4856(3) 0.0588(14) Uani 1 1 d . . . . .
F00G F -0.4174(3) -0.7763(3) -0.5133(3) 0.0612(14) Uani 1 1 d . . . . .
F00H F -0.1421(3) -0.1701(3) 0.0892(3) 0.0516(12) Uani 1 1 d . . . . .
F00I F -0.1930(3) -0.2544(3) -0.0037(2) 0.0507(11) Uani 1 1 d . . . . .
F00J F -0.2601(4) -0.2509(3) 0.0868(3) 0.0603(13) Uani 1 1 d . . . . .
N1 N -0.3049(4) -0.5540(3) -0.1188(3) 0.0282(12) Uani 1 1 d . . . . .
F00L F -0.3599(4) -0.7329(4) -0.6012(3) 0.0770(17) Uani 1 1 d . . . . .
C00M C -0.4824(4) -0.4615(4) 0.0234(4) 0.0285(13) Uani 1 1 d . . . . .
N4 N -0.1706(4) -0.6158(3) -0.2434(3) 0.0305(12) Uani 1 1 d . . . . .
C00O C -0.4662(5) -0.3932(4) 0.0654(4) 0.0344(15) Uani 1 1 d . . . . .
H00O H -0.424459 -0.354978 0.057548 0.041 Uiso 1 1 calc R U . . .
C00P C 0.0575(4) -0.5611(4) -0.3753(4) 0.0328(15) Uani 1 1 d . . . . .
N5 N -0.0917(3) -0.4647(3) -0.1765(3) 0.0278(11) Uani 1 1 d . . . . .
N2 N -0.1435(3) -0.4571(3) -0.3814(3) 0.0277(12) Uani 1 1 d . . . . .
C00S C -0.1319(6) -0.3033(4) -0.5034(5) 0.0421(18) Uani 1 1 d . . . . .
H00S H -0.186204 -0.292486 -0.540554 0.050 Uiso 1 1 calc R U . . .
C00T C -0.1207(5) -0.2978(4) -0.4313(4) 0.0388(17) Uani 1 1 d . . . . .
H00T H -0.166168 -0.282095 -0.408918 0.047 Uiso 1 1 calc R U . . .
N3 N -0.3451(3) -0.5358(3) -0.3137(3) 0.0275(11) Uani 1 1 d . . . . .
C00V C -0.2281(5) -0.4327(4) -0.6343(4) 0.0332(14) Uani 1 1 d . . . . .
C00W C -0.1288(5) -0.6511(5) -0.0076(4) 0.0420(18) Uani 1 1 d . . . . .
H00W H -0.176944 -0.665706 -0.048588 0.050 Uiso 1 1 calc R U . . .
C2 C -0.1708(4) -0.4749(4) -0.3330(3) 0.0263(13) Uani 1 1 d . . . . .
C00Y C -0.4567(5) -0.6707(4) -0.1375(4) 0.0327(14) Uani 1 1 d . . . . .
H00Y H -0.481974 -0.654774 -0.186385 0.039 Uiso 1 1 calc R U . . .
N6 N -0.2633(3) -0.3848(4) -0.2452(3) 0.0307(12) Uani 1 1 d . . . . .
C010 C -0.1694(5) -0.4511(5) -0.6772(4) 0.0399(17) Uani 1 1 d . . . . .
H010 H -0.120712 -0.487188 -0.659673 0.048 Uiso 1 1 calc R U . . .
C011 C 0.0299(5) -0.3711(5) -0.1458(4) 0.0426(18) Uani 1 1 d . . . . .
H011 H 0.054945 -0.323127 -0.157183 0.051 Uiso 1 1 calc R U . . .
C012 C -0.5152(4) -0.5884(5) -0.3977(4) 0.0391(16) Uani 1 1 d . . . . .
C013 C -0.3357(6) -0.5928(6) 0.2292(4) 0.051(2) Uani 1 1 d . . . . .
H013 H -0.372288 -0.565462 0.254089 0.061 Uiso 1 1 calc R U . . .
C014 C -0.3907(4) -0.5205(4) -0.5740(4) 0.0362(16) Uani 1 1 d . . . . .
H014 H -0.375324 -0.560115 -0.603581 0.043 Uiso 1 1 calc R U . . .
C015 C -0.3236(4) -0.4703(5) -0.5342(4) 0.0332(15) Uani 1 1 d . . . . .
C016 C -0.1822(5) -0.5769(4) -0.5502(4) 0.0324(14) Uani 1 1 d . . . . .
H01A H -0.237993 -0.608385 -0.554212 0.039 Uiso 1 1 calc R U . . .
H01B H -0.162381 -0.585793 -0.594517 0.039 Uiso 1 1 calc R U . . .
C017 C -0.3130(5) -0.2217(5) -0.2519(4) 0.0403(17) Uani 1 1 d . . . . .
C018 C -0.1458(4) -0.6020(4) 0.0449(4) 0.0338(15) Uani 1 1 d . . . . .
C019 C -0.3244(5) -0.5637(5) 0.1643(4) 0.0390(17) Uani 1 1 d . . . . .
H019 H -0.353612 -0.515913 0.144735 0.047 Uiso 1 1 calc R U . . .
C01A C -0.4797(5) -0.5134(5) -0.5709(4) 0.0465(19) Uani 1 1 d . . . . .
H01C H -0.525471 -0.547115 -0.599321 0.056 Uiso 1 1 calc R U . . .
C01B C 0.1293(5) -0.4926(5) -0.5113(4) 0.0393(16) Uani 1 1 d . . . . .
H01D H 0.145188 -0.455547 -0.472705 0.047 Uiso 1 1 calc R U . . .
C01C C -0.3467(4) -0.4136(4) -0.4891(4) 0.0328(14) Uani 1 1 d . . . . .
H01E H -0.301138 -0.379613 -0.460847 0.039 Uiso 1 1 calc R U . . .
C01D C 0.1859(5) -0.5016(5) -0.5574(5) 0.0486(19) Uani 1 1 d . . . . .
H01F H 0.239782 -0.470835 -0.549801 0.058 Uiso 1 1 calc R U . . .
C01E C -0.0514(4) -0.3990(5) -0.1906(4) 0.0375(16) Uani 1 1 d . . . . .
H01G H -0.079823 -0.370107 -0.233310 0.045 Uiso 1 1 calc R U . . .
C01F C 0.2423(5) -0.4078(5) -0.0686(5) 0.0429(18) Uani 1 1 d . . . . .
H01H H 0.300351 -0.386306 -0.039241 0.064 Uiso 1 1 calc R U . . .
H01I H 0.230116 -0.388290 -0.118402 0.064 Uiso 1 1 calc R U . . .
H01J H 0.245658 -0.465567 -0.068610 0.064 Uiso 1 1 calc R U . . .
C01G C -0.4361(4) -0.4071(5) -0.4854(4) 0.0390(16) Uani 1 1 d . . . . .
H01K H -0.451892 -0.368487 -0.455131 0.047 Uiso 1 1 calc R U . . .
C01H C 0.0746(5) -0.4127(5) -0.0845(4) 0.0440(18) Uani 1 1 d . . . . .
C1 C -0.2705(4) -0.5297(4) -0.1613(4) 0.0287(13) Uani 1 1 d . . . . .
C01J C -0.5103(4) -0.3803(4) 0.1185(4) 0.0320(14) Uani 1 1 d . . . . .
H01L H -0.498831 -0.333132 0.146327 0.038 Uiso 1 1 calc R U . . .
C01K C -0.2705(5) -0.6039(5) 0.1275(4) 0.0355(15) Uani 1 1 d . . . . .
C01L C -0.5066(5) -0.5342(5) -0.3414(4) 0.0441(19) Uani 1 1 d . . . . .
H01M H -0.559741 -0.514653 -0.330689 0.053 Uiso 1 1 calc R U . . .
C01M C -0.5804(5) -0.4687(5) -0.1578(4) 0.0457(19) Uani 1 1 d . . . . .
H01N H -0.598676 -0.514360 -0.136730 0.055 Uiso 1 1 calc R U . . .
C01N C -0.5021(5) -0.4576(5) -0.5266(4) 0.0455(19) Uani 1 1 d . . . . .
H01O H -0.563264 -0.453557 -0.524135 0.055 Uiso 1 1 calc R U . . .
C01O C -0.4962(5) -0.6620(4) -0.0797(4) 0.0342(15) Uani 1 1 d . . . . .
H01P H -0.554122 -0.639104 -0.083586 0.041 Uiso 1 1 calc R U . . .
F01P F -0.2256(5) -0.7856(5) -0.5489(5) 0.108(3) Uani 1 1 d . . . . .
C01Q C -0.4973(5) -0.4355(4) -0.1259(4) 0.0329(15) Uani 1 1 d . . . . .
C01R C 0.0747(4) -0.5183(5) -0.3115(4) 0.0379(17) Uani 1 1 d . . . . .
H01R H 0.045851 -0.468691 -0.310950 0.046 Uiso 1 1 calc R U . . .
C01S C -0.6106(5) -0.6143(6) -0.4440(5) 0.047(2) Uani 1 1 d . . . . .
H01S H -0.639261 -0.567091 -0.472492 0.056 Uiso 1 1 calc R U . . .
C01T C 0.0999(5) -0.6349(5) -0.3749(5) 0.0427(18) Uani 1 1 d . . . . .
H01T H 0.088766 -0.665185 -0.418126 0.051 Uiso 1 1 calc R U . . .
F01U F -0.2816(5) -0.8317(4) -0.4578(4) 0.091(2) Uani 1 1 d . . . . .
C01V C -0.2924(7) -0.6628(6) 0.2566(4) 0.056(2) Uani 1 1 d . . . . .
H01V H -0.298085 -0.682568 0.301468 0.067 Uiso 1 1 calc R U . . .
C01W C -0.3585(5) -0.7220(4) -0.0338(4) 0.0369(16) Uani 1 1 d . . . . .
H01W H -0.307301 -0.746557 -0.001511 0.044 Uiso 1 1 calc R U . . .
C01X C -0.5459(4) -0.5155(4) 0.0359(4) 0.0330(15) Uani 1 1 d . . . . .
H01X H -0.558986 -0.562135 0.007528 0.040 Uiso 1 1 calc R U . . .
C01Y C -0.3528(4) -0.5862(4) -0.3686(3) 0.0257(12) Uani 1 1 d . . . . .
H01Y H -0.298888 -0.603478 -0.379442 0.031 Uiso 1 1 calc R U . . .
C01Z C -0.4367(5) -0.6924(4) -0.0147(4) 0.0361(16) Uani 1 1 d . . . . .
C020 C -0.2188(5) -0.6769(4) -0.2294(4) 0.0332(15) Uani 1 1 d . . . . .
H020 H -0.278927 -0.667475 -0.226225 0.040 Uiso 1 1 calc R U . . .
C021 C -0.0765(5) -0.5811(6) 0.1043(5) 0.054(2) Uani 1 1 d . . . . .
H021 H -0.087827 -0.547467 0.140415 0.065 Uiso 1 1 calc R U . . .
F022 F -0.3496(7) -0.8623(4) -0.5716(4) 0.118(3) Uani 1 1 d . . . . .
C023 C -0.2698(5) -0.2599(5) -0.1860(4) 0.0399(17) Uani 1 1 d . . . . .
H023 H -0.256058 -0.230742 -0.142020 0.048 Uiso 1 1 calc R U . . .
C024 C 0.1577(5) -0.6629(6) -0.3114(5) 0.051(2) Uani 1 1 d . . . . .
H024 H 0.185753 -0.713006 -0.311041 0.061 Uiso 1 1 calc R U . . .
C025 C -0.3697(5) -0.7090(4) -0.1072(4) 0.0361(16) Uani 1 1 d . . . . .
H025 H -0.327249 -0.722936 -0.133192 0.043 Uiso 1 1 calc R U . . .
C026 C 0.1345(5) -0.5479(6) -0.2479(5) 0.053(2) Uani 1 1 d . . . . .
H026 H 0.146829 -0.518465 -0.204104 0.063 Uiso 1 1 calc R U . . .
C027 C -0.6388(6) -0.4372(5) -0.2205(4) 0.048(2) Uani 1 1 d . . . . .
H027 H -0.696482 -0.460889 -0.241371 0.058 Uiso 1 1 calc R U . . .
C028 C -0.1069(4) -0.6036(4) -0.4835(4) 0.0316(14) Uani 1 1 d . . . . .
H02A H -0.078379 -0.652798 -0.494419 0.038 Uiso 1 1 calc R U . . .
H02B H -0.132941 -0.613987 -0.442478 0.038 Uiso 1 1 calc R U . . .
C029 C 0.0350(5) -0.4820(5) -0.0710(4) 0.0424(18) Uani 1 1 d . . . . .
H029 H 0.063869 -0.513640 -0.030365 0.051 Uiso 1 1 calc R U . . .
C02A C -0.4352(4) -0.6142(4) -0.4102(4) 0.0308(14) Uani 1 1 d . . . . .
H02C H -0.437051 -0.651404 -0.447561 0.037 Uiso 1 1 calc R U . . .
C02B C -0.3083(5) -0.3493(5) -0.3083(4) 0.0405(17) Uani 1 1 d . . . . .
H02D H -0.322277 -0.380003 -0.351317 0.049 Uiso 1 1 calc R U . . .
C02C C 0.1752(5) -0.6204(6) -0.2495(5) 0.055(2) Uani 1 1 d . . . . .
H02E H 0.216076 -0.640593 -0.206584 0.066 Uiso 1 1 calc R U . . .
C02D C -0.2711(5) -0.0860(5) -0.2078(4) 0.0429(18) Uani 1 1 d . . . . .
H02F H -0.290577 -0.030696 -0.213317 0.064 Uiso 1 1 calc R U . . .
H02G H -0.212632 -0.091354 -0.219208 0.064 Uiso 1 1 calc R U . . .
H02H H -0.264155 -0.102890 -0.157749 0.064 Uiso 1 1 calc R U . . .
C02E C -0.0484(4) -0.5050(5) -0.1181(4) 0.0345(14) Uani 1 1 d . . . . .
H02I H -0.075502 -0.552255 -0.107504 0.041 Uiso 1 1 calc R U . . .
C02F C -0.3399(5) -0.1354(5) -0.2575(4) 0.0419(17) Uani 1 1 d . . . . .
H02J H -0.342502 -0.118090 -0.307824 0.050 Uiso 1 1 calc R U . . .
C02G C -0.0856(5) -0.6312(5) -0.2482(4) 0.0404(17) Uani 1 1 d . . . . .
H02K H -0.049885 -0.589204 -0.258503 0.048 Uiso 1 1 calc R U . . .
C02H C -0.5709(5) -0.4354(4) 0.1316(4) 0.0355(16) Uani 1 1 d . . . . .
H02L H -0.599100 -0.427585 0.169472 0.043 Uiso 1 1 calc R U . . .
C02I C 0.0143(6) -0.3379(5) -0.4446(7) 0.064(3) Uani 1 1 d . . . . .
H02M H 0.076057 -0.354470 -0.434136 0.077 Uiso 1 1 calc R U . . .
C02J C -0.2525(7) -0.3636(5) -0.7711(4) 0.054(2) Uani 1 1 d . . . . .
H02N H -0.261563 -0.340340 -0.817549 0.065 Uiso 1 1 calc R U . . .
C02K C -0.2983(6) -0.3792(5) -0.6623(4) 0.0462(18) Uani 1 1 d . . . . .
H02O H -0.339229 -0.366499 -0.634574 0.055 Uiso 1 1 calc R U . . .
C02L C -0.5896(4) -0.5018(5) 0.0886(4) 0.0391(15) Uani 1 1 d . . . . .
H02P H -0.633216 -0.538780 0.095499 0.047 Uiso 1 1 calc R U . . .
C02M C -0.1852(6) -0.7530(5) -0.2195(4) 0.0459(19) Uani 1 1 d . . . . .
H02Q H -0.222282 -0.794288 -0.209829 0.055 Uiso 1 1 calc R U . . .
C02N C -0.2299(6) -0.6740(5) 0.1564(5) 0.050(2) Uani 1 1 d . . . . .
H02R H -0.193352 -0.701994 0.131894 0.060 Uiso 1 1 calc R U . . .
C02O C 0.0496(5) -0.5378(4) -0.5215(4) 0.0318(14) Uani 1 1 d . . . . .
C02P C -0.0413(6) -0.6787(6) -0.0002(5) 0.053(2) Uani 1 1 d . . . . .
H02S H -0.029587 -0.711284 -0.036903 0.064 Uiso 1 1 calc R U . . .
C02Q C -0.1827(6) -0.4164(6) -0.7453(4) 0.050(2) Uani 1 1 d . . . . .
H02T H -0.143161 -0.429413 -0.774108 0.060 Uiso 1 1 calc R U . . .
C02R C -0.0491(6) -0.7070(5) -0.2383(5) 0.055(2) Uani 1 1 d . . . . .
H02U H 0.011080 -0.715262 -0.241923 0.066 Uiso 1 1 calc R U . . .
C02S C 0.0309(5) -0.5918(5) -0.5771(4) 0.0399(16) Uani 1 1 d . . . . .
H02V H -0.021511 -0.624329 -0.584134 0.048 Uiso 1 1 calc R U . . .
C02T C -0.6132(5) -0.3723(5) -0.2520(4) 0.047(2) Uani 1 1 d . . . . .
H02W H -0.653452 -0.350212 -0.294341 0.056 Uiso 1 1 calc R U . . .
C02U C -0.4709(5) -0.3686(5) -0.1587(4) 0.0440(18) Uani 1 1 d . . . . .
H02X H -0.413854 -0.344160 -0.137298 0.053 Uiso 1 1 calc R U . . .
C02V C 0.1631(6) -0.5550(5) -0.6136(5) 0.049(2) Uani 1 1 d . . . . .
H02Y H 0.200793 -0.560265 -0.645380 0.059 Uiso 1 1 calc R U . . .
C02W C -0.2469(4) -0.3393(4) -0.1844(4) 0.0317(14) Uani 1 1 d . . . . .
H02Z H -0.218687 -0.362946 -0.138852 0.038 Uiso 1 1 calc R U . . .
C02X C 0.1821(5) -0.4027(7) 0.0409(5) 0.061(3) Uani 1 1 d . . . . .
H02 H 0.181633 -0.460247 0.045915 0.091 Uiso 1 1 calc R U . . .
H H 0.134109 -0.379766 0.059525 0.091 Uiso 1 1 calc R U . . .
HA H 0.241428 -0.382033 0.068462 0.091 Uiso 1 1 calc R U . . .
C02Y C -0.3353(6) -0.2702(5) -0.3136(5) 0.050(2) Uani 1 1 d . . . . .
H1 H -0.368687 -0.249189 -0.359085 0.060 Uiso 1 1 calc R U . . .
C02Z C -0.3211(4) -0.4197(4) -0.0170(4) 0.0317(14) Uani 1 1 d . . . . .
H2 H -0.292699 -0.413988 -0.057338 0.038 Uiso 1 1 calc R U . . .
HB H -0.337503 -0.366527 -0.003339 0.038 Uiso 1 1 calc R U . . .
C030 C 0.0121(6) -0.6104(7) 0.1110(6) 0.073(3) Uani 1 1 d . . . . .
H030 H 0.060680 -0.595941 0.151780 0.088 Uiso 1 1 calc R U . . .
C031 C -0.5283(6) -0.3384(5) -0.2223(5) 0.0476(19) Uani 1 1 d . . . . .
H031 H -0.509476 -0.294590 -0.245418 0.057 Uiso 1 1 calc R U . . .
C032 C 0.0868(6) -0.6005(5) -0.6240(5) 0.050(2) Uani 1 1 d . . . . .
H032 H 0.071519 -0.637653 -0.662529 0.060 Uiso 1 1 calc R U . . .
C033 C 0.0285(6) -0.6595(6) 0.0593(6) 0.064(3) Uani 1 1 d . . . . .
H033 H 0.087849 -0.680113 0.064667 0.077 Uiso 1 1 calc R U . . .
C034 C -0.0447(8) -0.3290(5) -0.5137(6) 0.064(3) Uani 1 1 d . . . . .
C035 C -0.4356(5) -0.1276(5) -0.2494(5) 0.053(2) Uani 1 1 d . . . . .
H03A H -0.437196 -0.148740 -0.202232 0.080 Uiso 1 1 calc R U . . .
H03B H -0.478131 -0.157210 -0.288125 0.080 Uiso 1 1 calc R U . . .
H03C H -0.453200 -0.071866 -0.252555 0.080 Uiso 1 1 calc R U . . .
C036 C -0.4232(4) -0.5090(5) -0.3016(4) 0.0401(18) Uani 1 1 d . . . . .
H036 H -0.419677 -0.471369 -0.264244 0.048 Uiso 1 1 calc R U . . .
C037 C 0.1655(5) -0.3818(6) -0.0366(5) 0.048(2) Uani 1 1 d . . . . .
H037 H 0.162651 -0.322942 -0.039586 0.058 Uiso 1 1 calc R U . . .
C038 C -0.3099(7) -0.3447(5) -0.7283(4) 0.053(2) Uani 1 1 d . . . . .
H038 H -0.357415 -0.307388 -0.745290 0.063 Uiso 1 1 calc R U . . .
C039 C -0.0302(6) -0.3192(5) -0.3943(6) 0.056(2) Uani 1 1 d . . . . .
H039 H -0.004820 -0.320383 -0.343253 0.067 Uiso 1 1 calc R U . . .
C03A C -0.2545(4) -0.4596(4) 0.0480(4) 0.0320(15) Uani 1 1 d . . . . .
H03D H -0.268643 -0.443105 0.093207 0.038 Uiso 1 1 calc R U . . .
H03E H -0.191560 -0.442598 0.051000 0.038 Uiso 1 1 calc R U . . .
C03B C -0.4548(7) -0.7124(7) 0.0552(6) 0.072(3) Uani 1 1 d . . . . .
H03F H -0.397592 -0.727476 0.090579 0.108 Uiso 1 1 calc R U . . .
H03G H -0.497804 -0.756549 0.048079 0.108 Uiso 1 1 calc R U . . .
H03H H -0.480851 -0.666531 0.073290 0.108 Uiso 1 1 calc R U . . .
C03C C -0.3846(6) -0.8235(5) -0.3470(4) 0.048(2) Uani 1 1 d . . . . .
H03V H -0.340116 -0.783252 -0.352666 0.057 Uiso 1 1 calc R U . . .
H03W H -0.427364 -0.833287 -0.395361 0.057 Uiso 1 1 calc R U . . .
C03D C -0.6080(7) -0.6771(9) -0.4972(7) 0.093(5) Uani 1 1 d . . . . .
H03I H -0.565612 -0.661909 -0.524964 0.139 Uiso 1 1 calc R U . . .
H03J H -0.669110 -0.684141 -0.530271 0.139 Uiso 1 1 calc R U . . .
H03K H -0.587733 -0.726612 -0.471518 0.139 Uiso 1 1 calc R U . . .
C03E C -0.2415(8) -0.7038(6) 0.2201(5) 0.063(3) Uani 1 1 d . . . . .
H03L H -0.214245 -0.752659 0.238613 0.076 Uiso 1 1 calc R U . . .
C03F C 0.0206(6) -0.8557(5) -0.1421(5) 0.055(2) Uani 1 1 d . . . . .
H03M H 0.065501 -0.815064 -0.144180 0.083 Uiso 1 1 calc R U . . .
H03N H 0.049350 -0.907808 -0.138302 0.083 Uiso 1 1 calc R U . . .
H03O H -0.002087 -0.846570 -0.099803 0.083 Uiso 1 1 calc R U . . .
C03G C -0.0972(6) -0.7699(5) -0.2237(5) 0.056(2) Uani 1 1 d . . . . .
C03H C -0.6709(7) -0.6374(9) -0.3967(7) 0.090(4) Uani 1 1 d . . . . .
H03P H -0.643170 -0.681607 -0.365474 0.135 Uiso 1 1 calc R U . . .
H03Q H -0.730898 -0.653189 -0.427406 0.135 Uiso 1 1 calc R U . . .
H03R H -0.677713 -0.592369 -0.366625 0.135 Uiso 1 1 calc R U . . .
C03I C -0.0614(12) -0.8918(10) -0.2672(10) 0.192(13) Uani 1 1 d . . . . .
H03S H -0.002911 -0.887571 -0.278663 0.289 Uiso 1 1 calc R U . . .
H03T H -0.110082 -0.871402 -0.307859 0.289 Uiso 1 1 calc R U . . .
H03U H -0.073600 -0.947253 -0.258806 0.289 Uiso 1 1 calc R U . . .
C03J C -0.0585(9) -0.8521(7) -0.2108(7) 0.091(5) Uani 1 1 d . . . . .
C3 C -0.0086(12) -0.3277(11) -0.5757(9) 0.126(6) Uani 1 1 d . . . . .
H3A H 0.020508 -0.378442 -0.579508 0.188 Uiso 1 1 calc R U . . .
H3B H 0.036563 -0.285337 -0.569796 0.188 Uiso 1 1 calc R U . . .
H3C H -0.058162 -0.318466 -0.619723 0.188 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.083(6) . ?
Ru1 N5 2.106(5) . ?
Ru1 N3 2.105(5) . ?
Ru1 C2 2.054(6) . ?
Ru1 N6 2.079(6) . ?
Ru1 C1 2.047(6) . ?
Fe2 P3 2.2035(19) . ?
Fe2 P4 2.2076(19) . ?
Fe2 N2 1.946(5) . ?
Fe2 C00S 2.072(7) . ?
Fe2 C00T 2.093(7) . ?
Fe2 C02I 2.100(8) . ?
Fe2 C034 2.080(8) . ?
Fe2 C039 2.112(8) . ?
Fe1 P2 2.171(2) . ?
Fe1 P1 2.2019(18) . ?
Fe1 N1 1.943(5) . ?
Fe1 C00Y 2.105(7) . ?
Fe1 C01O 2.111(6) . ?
Fe1 C01W 2.092(7) . ?
Fe1 C01Z 2.116(7) . ?
Fe1 C025 2.080(7) . ?
P2 C018 1.843(6) . ?
P2 C01K 1.827(7) . ?
P2 C03A 1.864(7) . ?
P3 C00V 1.827(7) . ?
P3 C015 1.828(6) . ?
P3 C016 1.841(7) . ?
P1 C00M 1.824(6) . ?
P1 C01Q 1.825(8) . ?
P1 C02Z 1.838(7) . ?
P4 C00P 1.835(7) . ?
P4 C028 1.843(7) . ?
P4 C02O 1.831(6) . ?
P008 F00C 1.605(5) . ?
P008 F00D 1.593(5) . ?
P008 F00E 1.601(5) . ?
P008 F00H 1.577(5) . ?
P008 F00I 1.601(5) . ?
P008 F00J 1.589(5) . ?
Cl09 C03C 1.772(9) . ?
P00A F00F 1.577(5) . ?
P00A F00G 1.607(5) . ?
P00A F00L 1.576(6) . ?
P00A F01P 1.584(6) . ?
P00A F01U 1.586(7) . ?
P00A F022 1.563(7) . ?
Cl0B C03C 1.744(9) . ?
N1 C1 1.161(8) . ?
C00M C00O 1.394(10) . ?
C00M C01X 1.401(9) . ?
N4 C020 1.340(9) . ?
N4 C02G 1.351(9) . ?
C00O H00O 0.9500 . ?
C00O C01J 1.385(9) . ?
C00P C01R 1.385(10) . ?
C00P C01T 1.408(10) . ?
N5 C01E 1.337(9) . ?
N5 C02E 1.323(9) . ?
N2 C2 1.158(8) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.351(11) . ?
C00S C034 1.465(13) . ?
C00T H00T 0.9500 . ?
C00T C039 1.415(11) . ?
N3 C01Y 1.336(8) . ?
N3 C036 1.356(7) . ?
C00V C010 1.407(10) . ?
C00V C02K 1.394(10) . ?
C00W H00W 0.9500 . ?
C00W C018 1.386(10) . ?
C00W C02P 1.385(10) . ?
C00Y H00Y 0.9500 . ?
C00Y C01O 1.409(9) . ?
C00Y C025 1.449(10) . ?
N6 C02B 1.357(9) . ?
N6 C02W 1.364(9) . ?
C010 H010 0.9500 . ?
C010 C02Q 1.397(11) . ?
C011 H011 0.9500 . ?
C011 C01E 1.384(10) . ?
C011 C01H 1.380(11) . ?
C012 C01L 1.397(11) . ?
C012 C01S 1.545(10) . ?
C012 C02A 1.380(9) . ?
C013 H013 0.9500 . ?
C013 C019 1.396(10) . ?
C013 C01V 1.389(14) . ?
C014 H014 0.9500 . ?
C014 C015 1.389(10) . ?
C014 C01A 1.382(9) . ?
C015 C01C 1.402(10) . ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
C016 C028 1.535(9) . ?
C017 C023 1.411(11) . ?
C017 C02F 1.516(11) . ?
C017 C02Y 1.405(11) . ?
C018 C021 1.371(11) . ?
C019 H019 0.9500 . ?
C019 C01K 1.400(10) . ?
C01A H01C 0.9500 . ?
C01A C01N 1.377(12) . ?
C01B H01D 0.9500 . ?
C01B C01D 1.405(9) . ?
C01B C02O 1.406(10) . ?
C01C H01E 0.9500 . ?
C01C C01G 1.390(9) . ?
C01D H01F 0.9500 . ?
C01D C02V 1.379(13) . ?
C01E H01G 0.9500 . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01F H01J 0.9800 . ?
C01F C037 1.532(10) . ?
C01G H01K 0.9500 . ?
C01G C01N 1.391(11) . ?
C01H C029 1.378(12) . ?
C01H C037 1.530(10) . ?
C01J H01L 0.9500 . ?
C01J C02H 1.387(10) . ?
C01K C02N 1.383(12) . ?
C01L H01M 0.9500 . ?
C01L C036 1.360(10) . ?
C01M H01N 0.9500 . ?
C01M C01Q 1.369(10) . ?
C01M C027 1.391(11) . ?
C01N H01O 0.9500 . ?
C01O H01P 0.9500 . ?
C01O C01Z 1.422(10) . ?
C01Q C02U 1.409(10) . ?
C01R H01R 0.9500 . ?
C01R C026 1.401(10) . ?
C01S H01S 1.0000 . ?
C01S C03D 1.483(13) . ?
C01S C03H 1.512(12) . ?
C01T H01T 0.9500 . ?
C01T C024 1.377(11) . ?
C01V H01V 0.9500 . ?
C01V C03E 1.371(14) . ?
C01W H01W 0.9500 . ?
C01W C01Z 1.433(10) . ?
C01W C025 1.389(11) . ?
C01X H01X 0.9500 . ?
C01X C02L 1.377(8) . ?
C01Y H01Y 0.9500 . ?
C01Y C02A 1.375(9) . ?
C01Z C03B 1.482(13) . ?
C020 H020 0.9500 . ?
C020 C02M 1.383(11) . ?
C021 H021 0.9500 . ?
C021 C030 1.412(12) . ?
C023 H023 0.9500 . ?
C023 C02W 1.389(10) . ?
C024 H024 0.9500 . ?
C024 C02C 1.351(13) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02C 1.382(14) . ?
C027 H027 0.9500 . ?
C027 C02T 1.364(12) . ?
C028 H02A 0.9900 . ?
C028 H02B 0.9900 . ?
C029 H029 0.9500 . ?
C029 C02E 1.397(9) . ?
C02A H02C 0.9500 . ?
C02B H02D 0.9500 . ?
C02B C02Y 1.399(11) . ?
C02C H02E 0.9500 . ?
C02D H02F 0.9800 . ?
C02D H02G 0.9800 . ?
C02D H02H 0.9800 . ?
C02D C02F 1.471(11) . ?
C02E H02I 0.9500 . ?
C02F H02J 1.0000 . ?
C02F C035 1.517(10) . ?
C02G H02K 0.9500 . ?
C02G C02R 1.394(11) . ?
C02H H02L 0.9500 . ?
C02H C02L 1.378(11) . ?
C02I H02M 0.9500 . ?
C02I C034 1.391(15) . ?
C02I C039 1.362(14) . ?
C02J H02N 0.9500 . ?
C02J C02Q 1.375(14) . ?
C02J C038 1.393(14) . ?
C02K H02O 0.9500 . ?
C02K C038 1.362(11) . ?
C02L H02P 0.9500 . ?
C02M H02Q 0.9500 . ?
C02M C03G 1.397(12) . ?
C02N H02R 0.9500 . ?
C02N C03E 1.380(12) . ?
C02O C02S 1.375(10) . ?
C02P H02S 0.9500 . ?
C02P C033 1.369(14) . ?
C02Q H02T 0.9500 . ?
C02R H02U 0.9500 . ?
C02R C03G 1.368(13) . ?
C02S H02V 0.9500 . ?
C02S C032 1.410(10) . ?
C02T H02W 0.9500 . ?
C02T C031 1.388(12) . ?
C02U H02X 0.9500 . ?
C02U C031 1.389(11) . ?
C02V H02Y 0.9500 . ?
C02V C032 1.365(12) . ?
C02W H02Z 0.9500 . ?
C02X H02 0.9800 . ?
C02X H 0.9800 . ?
C02X HA 0.9800 . ?
C02X C037 1.481(13) . ?
C02Y H1 0.9500 . ?
C02Z H2 0.9900 . ?
C02Z HB 0.9900 . ?
C02Z C03A 1.533(10) . ?
C030 H030 0.9500 . ?
C030 C033 1.372(15) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C034 C3 1.444(18) . ?
C035 H03A 0.9800 . ?
C035 H03B 0.9800 . ?
C035 H03C 0.9800 . ?
C036 H036 0.9500 . ?
C037 H037 1.0000 . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C03A H03D 0.9900 . ?
C03A H03E 0.9900 . ?
C03B H03F 0.9800 . ?
C03B H03G 0.9800 . ?
C03B H03H 0.9800 . ?
C03C H03V 0.9900 . ?
C03C H03W 0.9900 . ?
C03D H03I 0.9800 . ?
C03D H03J 0.9800 . ?
C03D H03K 0.9800 . ?
C03E H03L 0.9500 . ?
C03F H03M 0.9800 . ?
C03F H03N 0.9800 . ?
C03F H03O 0.9800 . ?
C03F C03J 1.523(13) . ?
C03G C03J 1.507(13) . ?
C03H H03P 0.9800 . ?
C03H H03Q 0.9800 . ?
C03H H03R 0.9800 . ?
C03I H03S 0.9800 . ?
C03I H03T 0.9800 . ?
C03I H03U 0.9800 . ?
C03I C03J 1.266(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 N5 90.2(2) . . ?
N4 Ru1 N3 90.0(2) . . ?
N3 Ru1 N5 179.6(2) . . ?
C2 Ru1 N4 90.7(2) . . ?
C2 Ru1 N5 89.1(2) . . ?
C2 Ru1 N3 91.2(2) . . ?
C2 Ru1 N6 89.6(2) . . ?
N6 Ru1 N4 178.7(2) . . ?
N6 Ru1 N5 88.5(2) . . ?
N6 Ru1 N3 91.2(2) . . ?
C1 Ru1 N4 88.2(2) . . ?
C1 Ru1 N5 93.7(2) . . ?
C1 Ru1 N3 86.0(2) . . ?
C1 Ru1 C2 177.1(3) . . ?
C1 Ru1 N6 91.5(2) . . ?
P3 Fe2 P4 85.18(7) . . ?
N2 Fe2 P3 91.74(17) . . ?
N2 Fe2 P4 89.43(17) . . ?
N2 Fe2 C00S 123.6(3) . . ?
N2 Fe2 C00T 92.4(3) . . ?
N2 Fe2 C02I 125.8(4) . . ?
N2 Fe2 C034 156.8(3) . . ?
N2 Fe2 C039 93.5(3) . . ?
C00S Fe2 P3 92.5(2) . . ?
C00S Fe2 P4 146.9(2) . . ?
C00S Fe2 C00T 37.8(3) . . ?
C00S Fe2 C02I 66.4(4) . . ?
C00S Fe2 C034 41.3(4) . . ?
C00S Fe2 C039 65.1(4) . . ?
C00T Fe2 P3 116.9(2) . . ?
C00T Fe2 P4 157.7(2) . . ?
C00T Fe2 C02I 65.0(3) . . ?
C00T Fe2 C039 39.3(3) . . ?
C02I Fe2 P3 142.4(4) . . ?
C02I Fe2 P4 96.2(2) . . ?
C02I Fe2 C039 37.7(4) . . ?
C034 Fe2 P3 104.9(4) . . ?
C034 Fe2 P4 107.7(3) . . ?
C034 Fe2 C00T 65.8(3) . . ?
C034 Fe2 C02I 38.9(4) . . ?
C034 Fe2 C039 64.8(4) . . ?
C039 Fe2 P3 155.9(3) . . ?
C039 Fe2 P4 118.4(2) . . ?
P2 Fe1 P1 84.47(7) . . ?
N1 Fe1 P2 90.93(17) . . ?
N1 Fe1 P1 86.86(17) . . ?
N1 Fe1 C00Y 95.3(3) . . ?
N1 Fe1 C01O 131.4(3) . . ?
N1 Fe1 C01W 119.7(3) . . ?
N1 Fe1 C01Z 156.1(3) . . ?
N1 Fe1 C025 89.7(3) . . ?
C00Y Fe1 P2 160.2(2) . . ?
C00Y Fe1 P1 114.6(2) . . ?
C00Y Fe1 C01O 39.1(3) . . ?
C00Y Fe1 C01Z 66.8(3) . . ?
C01O Fe1 P2 137.6(2) . . ?
C01O Fe1 P1 97.9(2) . . ?
C01O Fe1 C01Z 39.3(3) . . ?
C01W Fe1 P2 93.9(2) . . ?
C01W Fe1 P1 153.4(2) . . ?
C01W Fe1 C00Y 66.7(3) . . ?
C01W Fe1 C01O 65.8(3) . . ?
C01W Fe1 C01Z 39.8(3) . . ?
C01Z Fe1 P2 101.3(2) . . ?
C01Z Fe1 P1 114.4(2) . . ?
C025 Fe1 P2 121.0(2) . . ?
C025 Fe1 P1 154.4(2) . . ?
C025 Fe1 C00Y 40.5(3) . . ?
C025 Fe1 C01O 66.0(3) . . ?
C025 Fe1 C01W 38.9(3) . . ?
C025 Fe1 C01Z 66.4(3) . . ?
C018 P2 Fe1 118.2(2) . . ?
C018 P2 C03A 105.0(3) . . ?
C01K P2 Fe1 118.0(2) . . ?
C01K P2 C018 99.2(3) . . ?
C01K P2 C03A 105.1(3) . . ?
C03A P2 Fe1 109.9(2) . . ?
C00V P3 Fe2 116.2(2) . . ?
C00V P3 C015 99.5(3) . . ?
C00V P3 C016 104.9(3) . . ?
C015 P3 Fe2 119.4(2) . . ?
C015 P3 C016 104.3(3) . . ?
C016 P3 Fe2 110.8(2) . . ?
C00M P1 Fe1 120.5(2) . . ?
C00M P1 C01Q 102.5(3) . . ?
C00M P1 C02Z 103.1(3) . . ?
C01Q P1 Fe1 118.2(2) . . ?
C01Q P1 C02Z 106.2(3) . . ?
C02Z P1 Fe1 104.7(2) . . ?
C00P P4 Fe2 120.0(2) . . ?
C00P P4 C028 102.7(3) . . ?
C028 P4 Fe2 106.2(2) . . ?
C02O P4 Fe2 121.2(2) . . ?
C02O P4 C00P 99.8(3) . . ?
C02O P4 C028 104.6(3) . . ?
F00D P008 F00C 89.7(3) . . ?
F00D P008 F00E 88.8(3) . . ?
F00D P008 F00I 90.5(3) . . ?
F00E P008 F00C 90.4(3) . . ?
F00H P008 F00C 90.3(3) . . ?
F00H P008 F00D 90.3(3) . . ?
F00H P008 F00E 178.9(3) . . ?
F00H P008 F00I 90.2(3) . . ?
F00H P008 F00J 90.8(3) . . ?
F00I P008 F00C 179.5(3) . . ?
F00I P008 F00E 89.1(3) . . ?
F00J P008 F00C 90.1(3) . . ?
F00J P008 F00D 178.9(3) . . ?
F00J P008 F00E 90.1(3) . . ?
F00J P008 F00I 89.7(3) . . ?
F00F P00A F00G 88.5(3) . . ?
F00F P00A F01P 90.1(4) . . ?
F00F P00A F01U 88.7(4) . . ?
F00L P00A F00F 90.1(3) . . ?
F00L P00A F00G 89.0(3) . . ?
F00L P00A F01P 88.7(4) . . ?
F00L P00A F01U 178.5(4) . . ?
F01P P00A F00G 177.3(4) . . ?
F01P P00A F01U 92.3(4) . . ?
F01U P00A F00G 90.0(3) . . ?
F022 P00A F00F 177.6(4) . . ?
F022 P00A F00G 90.8(4) . . ?
F022 P00A F00L 92.2(4) . . ?
F022 P00A F01P 90.7(4) . . ?
F022 P00A F01U 89.0(5) . . ?
C1 N1 Fe1 174.0(5) . . ?
C00O C00M P1 122.2(5) . . ?
C00O C00M C01X 117.6(6) . . ?
C01X C00M P1 120.2(5) . . ?
C020 N4 Ru1 121.4(5) . . ?
C020 N4 C02G 117.1(6) . . ?
C02G N4 Ru1 121.1(5) . . ?
C00M C00O H00O 119.6 . . ?
C01J C00O C00M 120.9(6) . . ?
C01J C00O H00O 119.6 . . ?
C01R C00P P4 121.2(5) . . ?
C01R C00P C01T 119.1(7) . . ?
C01T C00P P4 119.7(6) . . ?
C01E N5 Ru1 120.4(5) . . ?
C02E N5 Ru1 122.8(5) . . ?
C02E N5 C01E 116.8(6) . . ?
C2 N2 Fe2 173.0(5) . . ?
Fe2 C00S H00S 123.7 . . ?
C00T C00S Fe2 71.9(4) . . ?
C00T C00S H00S 126.4 . . ?
C00T C00S C034 107.1(8) . . ?
C034 C00S Fe2 69.6(4) . . ?
C034 C00S H00S 126.4 . . ?
Fe2 C00T H00T 124.8 . . ?
C00S C00T Fe2 70.2(4) . . ?
C00S C00T H00T 125.5 . . ?
C00S C00T C039 109.1(8) . . ?
C039 C00T Fe2 71.1(4) . . ?
C039 C00T H00T 125.5 . . ?
C01Y N3 Ru1 122.7(4) . . ?
C01Y N3 C036 117.3(5) . . ?
C036 N3 Ru1 120.0(4) . . ?
C010 C00V P3 120.9(6) . . ?
C02K C00V P3 121.1(6) . . ?
C02K C00V C010 117.8(7) . . ?
C018 C00W H00W 120.1 . . ?
C02P C00W H00W 120.1 . . ?
C02P C00W C018 119.8(8) . . ?
N2 C2 Ru1 177.0(6) . . ?
Fe1 C00Y H00Y 125.1 . . ?
C01O C00Y Fe1 70.7(4) . . ?
C01O C00Y H00Y 127.0 . . ?
C01O C00Y C025 106.0(6) . . ?
C025 C00Y Fe1 68.8(4) . . ?
C025 C00Y H00Y 127.0 . . ?
C02B N6 Ru1 120.2(5) . . ?
C02B N6 C02W 116.1(6) . . ?
C02W N6 Ru1 123.6(5) . . ?
C00V C010 H010 119.9 . . ?
C02Q C010 C00V 120.1(8) . . ?
C02Q C010 H010 119.9 . . ?
C01E C011 H011 119.9 . . ?
C01H C011 H011 119.9 . . ?
C01H C011 C01E 120.3(7) . . ?
C01L C012 C01S 120.3(6) . . ?
C02A C012 C01L 116.4(6) . . ?
C02A C012 C01S 123.3(7) . . ?
C019 C013 H013 120.7 . . ?
C01V C013 H013 120.7 . . ?
C01V C013 C019 118.5(8) . . ?
C015 C014 H014 119.7 . . ?
C01A C014 H014 119.7 . . ?
C01A C014 C015 120.6(7) . . ?
C014 C015 P3 122.2(6) . . ?
C014 C015 C01C 119.1(6) . . ?
C01C C015 P3 118.6(5) . . ?
P3 C016 H01A 109.7 . . ?
P3 C016 H01B 109.7 . . ?
H01A C016 H01B 108.2 . . ?
C028 C016 P3 110.0(5) . . ?
C028 C016 H01A 109.7 . . ?
C028 C016 H01B 109.7 . . ?
C023 C017 C02F 123.8(7) . . ?
C02Y C017 C023 115.6(7) . . ?
C02Y C017 C02F 120.4(7) . . ?
C00W C018 P2 120.9(5) . . ?
C021 C018 P2 118.8(6) . . ?
C021 C018 C00W 120.2(7) . . ?
C013 C019 H019 119.6 . . ?
C013 C019 C01K 120.8(8) . . ?
C01K C019 H019 119.6 . . ?
C014 C01A H01C 119.9 . . ?
C01N C01A C014 120.1(7) . . ?
C01N C01A H01C 119.9 . . ?
C01D C01B H01D 119.6 . . ?
C01D C01B C02O 120.9(7) . . ?
C02O C01B H01D 119.6 . . ?
C015 C01C H01E 119.9 . . ?
C01G C01C C015 120.3(7) . . ?
C01G C01C H01E 119.9 . . ?
C01B C01D H01F 120.1 . . ?
C02V C01D C01B 119.9(7) . . ?
C02V C01D H01F 120.1 . . ?
N5 C01E C011 122.8(7) . . ?
N5 C01E H01G 118.6 . . ?
C011 C01E H01G 118.6 . . ?
H01H C01F H01I 109.5 . . ?
H01H C01F H01J 109.5 . . ?
H01I C01F H01J 109.5 . . ?
C037 C01F H01H 109.5 . . ?
C037 C01F H01I 109.5 . . ?
C037 C01F H01J 109.5 . . ?
C01C C01G H01K 120.3 . . ?
C01C C01G C01N 119.4(7) . . ?
C01N C01G H01K 120.3 . . ?
C011 C01H C037 119.4(7) . . ?
C029 C01H C011 117.1(7) . . ?
C029 C01H C037 123.5(8) . . ?
N1 C1 Ru1 171.6(6) . . ?
C00O C01J H01L 119.6 . . ?
C00O C01J C02H 120.7(7) . . ?
C02H C01J H01L 119.6 . . ?
C019 C01K P2 120.5(6) . . ?
C02N C01K P2 120.8(6) . . ?
C02N C01K C019 118.5(7) . . ?
C012 C01L H01M 119.5 . . ?
C036 C01L C012 121.0(6) . . ?
C036 C01L H01M 119.5 . . ?
C01Q C01M H01N 119.2 . . ?
C01Q C01M C027 121.5(8) . . ?
C027 C01M H01N 119.2 . . ?
C01A C01N C01G 120.6(7) . . ?
C01A C01N H01O 119.7 . . ?
C01G C01N H01O 119.7 . . ?
Fe1 C01O H01P 125.9 . . ?
C00Y C01O Fe1 70.2(4) . . ?
C00Y C01O H01P 124.9 . . ?
C00Y C01O C01Z 110.1(6) . . ?
C01Z C01O Fe1 70.5(4) . . ?
C01Z C01O H01P 124.9 . . ?
C01M C01Q P1 118.9(6) . . ?
C01M C01Q C02U 118.4(7) . . ?
C02U C01Q P1 122.7(6) . . ?
C00P C01R H01R 119.9 . . ?
C00P C01R C026 120.1(8) . . ?
C026 C01R H01R 119.9 . . ?
C012 C01S H01S 106.7 . . ?
C03D C01S C012 113.6(7) . . ?
C03D C01S H01S 106.7 . . ?
C03D C01S C03H 111.3(9) . . ?
C03H C01S C012 111.2(7) . . ?
C03H C01S H01S 106.7 . . ?
C00P C01T H01T 120.2 . . ?
C024 C01T C00P 119.5(8) . . ?
C024 C01T H01T 120.2 . . ?
C013 C01V H01V 119.4 . . ?
C03E C01V C013 121.2(8) . . ?
C03E C01V H01V 119.4 . . ?
Fe1 C01W H01W 125.1 . . ?
C01Z C01W Fe1 71.0(4) . . ?
C01Z C01W H01W 125.4 . . ?
C025 C01W Fe1 70.1(4) . . ?
C025 C01W H01W 125.4 . . ?
C025 C01W C01Z 109.1(7) . . ?
C00M C01X H01X 119.5 . . ?
C02L C01X C00M 121.0(6) . . ?
C02L C01X H01X 119.5 . . ?
N3 C01Y H01Y 118.4 . . ?
N3 C01Y C02A 123.1(5) . . ?
C02A C01Y H01Y 118.4 . . ?
C01O C01Z Fe1 70.1(4) . . ?
C01O C01Z C01W 106.1(6) . . ?
C01O C01Z C03B 130.1(7) . . ?
C01W C01Z Fe1 69.2(4) . . ?
C01W C01Z C03B 121.9(7) . . ?
C03B C01Z Fe1 137.2(6) . . ?
N4 C020 H020 118.5 . . ?
N4 C020 C02M 123.0(7) . . ?
C02M C020 H020 118.5 . . ?
C018 C021 H021 120.5 . . ?
C018 C021 C030 119.0(9) . . ?
C030 C021 H021 120.5 . . ?
C017 C023 H023 119.4 . . ?
C02W C023 C017 121.1(7) . . ?
C02W C023 H023 119.4 . . ?
C01T C024 H024 119.4 . . ?
C02C C024 C01T 121.1(8) . . ?
C02C C024 H024 119.4 . . ?
Fe1 C025 H025 124.3 . . ?
C00Y C025 Fe1 70.7(4) . . ?
C00Y C025 H025 125.7 . . ?
C01W C025 Fe1 71.0(4) . . ?
C01W C025 C00Y 108.7(6) . . ?
C01W C025 H025 125.7 . . ?
C01R C026 H026 120.4 . . ?
C02C C026 C01R 119.2(8) . . ?
C02C C026 H026 120.4 . . ?
C01M C027 H027 120.0 . . ?
C02T C027 C01M 120.0(8) . . ?
C02T C027 H027 120.0 . . ?
P4 C028 H02A 110.1 . . ?
P4 C028 H02B 110.1 . . ?
C016 C028 P4 108.1(5) . . ?
C016 C028 H02A 110.1 . . ?
C016 C028 H02B 110.1 . . ?
H02A C028 H02B 108.4 . . ?
C01H C029 H029 120.5 . . ?
C01H C029 C02E 119.0(7) . . ?
C02E C029 H029 120.5 . . ?
C012 C02A H02C 119.9 . . ?
C01Y C02A C012 120.1(6) . . ?
C01Y C02A H02C 119.9 . . ?
N6 C02B H02D 118.1 . . ?
N6 C02B C02Y 123.9(7) . . ?
C02Y C02B H02D 118.1 . . ?
C024 C02C C026 120.9(8) . . ?
C024 C02C H02E 119.5 . . ?
C026 C02C H02E 119.5 . . ?
H02F C02D H02G 109.5 . . ?
H02F C02D H02H 109.5 . . ?
H02G C02D H02H 109.5 . . ?
C02F C02D H02F 109.5 . . ?
C02F C02D H02G 109.5 . . ?
C02F C02D H02H 109.5 . . ?
N5 C02E C029 123.9(7) . . ?
N5 C02E H02I 118.1 . . ?
C029 C02E H02I 118.1 . . ?
C017 C02F H02J 106.9 . . ?
C017 C02F C035 109.0(7) . . ?
C02D C02F C017 111.9(6) . . ?
C02D C02F H02J 106.9 . . ?
C02D C02F C035 114.8(7) . . ?
C035 C02F H02J 106.9 . . ?
N4 C02G H02K 119.2 . . ?
N4 C02G C02R 121.6(8) . . ?
C02R C02G H02K 119.2 . . ?
C01J C02H H02L 120.7 . . ?
C02L C02H C01J 118.7(6) . . ?
C02L C02H H02L 120.7 . . ?
Fe2 C02I H02M 124.8 . . ?
C034 C02I Fe2 69.8(5) . . ?
C034 C02I H02M 125.3 . . ?
C039 C02I Fe2 71.6(5) . . ?
C039 C02I H02M 125.3 . . ?
C039 C02I C034 109.3(8) . . ?
C02Q C02J H02N 120.4 . . ?
C02Q C02J C038 119.3(8) . . ?
C038 C02J H02N 120.4 . . ?
C00V C02K H02O 119.1 . . ?
C038 C02K C00V 121.7(8) . . ?
C038 C02K H02O 119.1 . . ?
C01X C02L C02H 121.0(7) . . ?
C01X C02L H02P 119.5 . . ?
C02H C02L H02P 119.5 . . ?
C020 C02M H02Q 119.7 . . ?
C020 C02M C03G 120.6(8) . . ?
C03G C02M H02Q 119.7 . . ?
C01K C02N H02R 119.4 . . ?
C03E C02N C01K 121.2(8) . . ?
C03E C02N H02R 119.4 . . ?
C01B C02O P4 119.1(5) . . ?
C02S C02O P4 123.7(5) . . ?
C02S C02O C01B 117.2(6) . . ?
C00W C02P H02S 119.6 . . ?
C033 C02P C00W 120.8(9) . . ?
C033 C02P H02S 119.6 . . ?
C010 C02Q H02T 119.7 . . ?
C02J C02Q C010 120.6(8) . . ?
C02J C02Q H02T 119.7 . . ?
C02G C02R H02U 119.0 . . ?
C03G C02R C02G 122.0(8) . . ?
C03G C02R H02U 119.0 . . ?
C02O C02S H02V 118.9 . . ?
C02O C02S C032 122.2(7) . . ?
C032 C02S H02V 118.9 . . ?
C027 C02T H02W 120.0 . . ?
C027 C02T C031 120.1(7) . . ?
C031 C02T H02W 120.0 . . ?
C01Q C02U H02X 120.0 . . ?
C031 C02U C01Q 120.0(7) . . ?
C031 C02U H02X 120.0 . . ?
C01D C02V H02Y 119.8 . . ?
C032 C02V C01D 120.4(7) . . ?
C032 C02V H02Y 119.8 . . ?
N6 C02W C023 123.0(7) . . ?
N6 C02W H02Z 118.5 . . ?
C023 C02W H02Z 118.5 . . ?
H02 C02X H 109.5 . . ?
H02 C02X HA 109.5 . . ?
H C02X HA 109.5 . . ?
C037 C02X H02 109.5 . . ?
C037 C02X H 109.5 . . ?
C037 C02X HA 109.5 . . ?
C017 C02Y H1 120.0 . . ?
C02B C02Y C017 120.0(7) . . ?
C02B C02Y H1 120.0 . . ?
P1 C02Z H2 110.2 . . ?
P1 C02Z HB 110.2 . . ?
H2 C02Z HB 108.5 . . ?
C03A C02Z P1 107.7(4) . . ?
C03A C02Z H2 110.2 . . ?
C03A C02Z HB 110.2 . . ?
C021 C030 H030 119.7 . . ?
C033 C030 C021 120.6(9) . . ?
C033 C030 H030 119.7 . . ?
C02T C031 C02U 120.0(7) . . ?
C02T C031 H031 120.0 . . ?
C02U C031 H031 120.0 . . ?
C02S C032 H032 120.3 . . ?
C02V C032 C02S 119.4(8) . . ?
C02V C032 H032 120.3 . . ?
C02P C033 C030 119.5(8) . . ?
C02P C033 H033 120.2 . . ?
C030 C033 H033 120.2 . . ?
C00S C034 Fe2 69.1(4) . . ?
C02I C034 Fe2 71.3(5) . . ?
C02I C034 C00S 106.2(8) . . ?
C02I C034 C3 119.5(12) . . ?
C3 C034 Fe2 136.1(9) . . ?
C3 C034 C00S 132.5(12) . . ?
C02F C035 H03A 109.5 . . ?
C02F C035 H03B 109.5 . . ?
C02F C035 H03C 109.5 . . ?
H03A C035 H03B 109.5 . . ?
H03A C035 H03C 109.5 . . ?
H03B C035 H03C 109.5 . . ?
N3 C036 C01L 122.0(6) . . ?
N3 C036 H036 119.0 . . ?
C01L C036 H036 119.0 . . ?
C01F C037 H037 106.8 . . ?
C01H C037 C01F 109.2(6) . . ?
C01H C037 H037 106.8 . . ?
C02X C037 C01F 113.3(7) . . ?
C02X C037 C01H 113.4(7) . . ?
C02X C037 H037 106.8 . . ?
C02J C038 H038 119.7 . . ?
C02K C038 C02J 120.5(9) . . ?
C02K C038 H038 119.7 . . ?
Fe2 C039 H039 125.5 . . ?
C00T C039 Fe2 69.6(4) . . ?
C00T C039 H039 125.9 . . ?
C02I C039 Fe2 70.6(5) . . ?
C02I C039 C00T 108.3(9) . . ?
C02I C039 H039 125.9 . . ?
P2 C03A H03D 109.5 . . ?
P2 C03A H03E 109.5 . . ?
C02Z C03A P2 110.8(5) . . ?
C02Z C03A H03D 109.5 . . ?
C02Z C03A H03E 109.5 . . ?
H03D C03A H03E 108.1 . . ?
C01Z C03B H03F 109.5 . . ?
C01Z C03B H03G 109.5 . . ?
C01Z C03B H03H 109.5 . . ?
H03F C03B H03G 109.5 . . ?
H03F C03B H03H 109.5 . . ?
H03G C03B H03H 109.5 . . ?
Cl09 C03C H03V 109.2 . . ?
Cl09 C03C H03W 109.2 . . ?
Cl0B C03C Cl09 111.8(4) . . ?
Cl0B C03C H03V 109.2 . . ?
Cl0B C03C H03W 109.2 . . ?
H03V C03C H03W 107.9 . . ?
C01S C03D H03I 109.5 . . ?
C01S C03D H03J 109.5 . . ?
C01S C03D H03K 109.5 . . ?
H03I C03D H03J 109.5 . . ?
H03I C03D H03K 109.5 . . ?
H03J C03D H03K 109.5 . . ?
C01V C03E C02N 119.8(9) . . ?
C01V C03E H03L 120.1 . . ?
C02N C03E H03L 120.1 . . ?
H03M C03F H03N 109.5 . . ?
H03M C03F H03O 109.5 . . ?
H03N C03F H03O 109.5 . . ?
C03J C03F H03M 109.5 . . ?
C03J C03F H03N 109.5 . . ?
C03J C03F H03O 109.5 . . ?
C02M C03G C03J 121.3(10) . . ?
C02R C03G C02M 115.6(8) . . ?
C02R C03G C03J 123.1(10) . . ?
C01S C03H H03P 109.5 . . ?
C01S C03H H03Q 109.5 . . ?
C01S C03H H03R 109.5 . . ?
H03P C03H H03Q 109.5 . . ?
H03P C03H H03R 109.5 . . ?
H03Q C03H H03R 109.5 . . ?
H03S C03I H03T 109.5 . . ?
H03S C03I H03U 109.5 . . ?
H03T C03I H03U 109.5 . . ?
C03J C03I H03S 109.5 . . ?
C03J C03I H03T 109.5 . . ?
C03J C03I H03U 109.5 . . ?
C03G C03J C03F 111.2(8) . . ?
C03I C03J C03F 123.4(11) . . ?
C03I C03J C03G 115.6(12) . . ?
C034 C3 H3A 109.5 . . ?
C034 C3 H3B 109.5 . . ?
C034 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N4 C020 C02M -172.4(6) . . . . ?
Ru1 N4 C02G C02R 172.3(6) . . . . ?
Ru1 N5 C01E C011 177.4(6) . . . . ?
Ru1 N5 C02E C029 -179.1(5) . . . . ?
Ru1 N3 C01Y C02A 175.0(5) . . . . ?
Ru1 N3 C036 C01L -175.6(6) . . . . ?
Ru1 N6 C02B C02Y -175.4(6) . . . . ?
Ru1 N6 C02W C023 173.7(5) . . . . ?
Fe2 P3 C00V C010 76.6(6) . . . . ?
Fe2 P3 C00V C02K -98.5(6) . . . . ?
Fe2 P3 C015 C014 -163.9(5) . . . . ?
Fe2 P3 C015 C01C 19.7(7) . . . . ?
Fe2 P3 C016 C028 15.8(5) . . . . ?
Fe2 P4 C00P C01R -4.2(6) . . . . ?
Fe2 P4 C00P C01T 174.4(5) . . . . ?
Fe2 P4 C028 C016 48.4(5) . . . . ?
Fe2 P4 C02O C01B 68.4(6) . . . . ?
Fe2 P4 C02O C02S -113.6(6) . . . . ?
Fe2 C00S C00T C039 60.7(6) . . . . ?
Fe2 C00S C034 C02I -62.1(6) . . . . ?
Fe2 C00S C034 C3 134.1(14) . . . . ?
Fe2 C00T C039 C02I 60.3(6) . . . . ?
Fe2 C02I C034 C00S 60.6(5) . . . . ?
Fe2 C02I C034 C3 -133.1(11) . . . . ?
Fe2 C02I C039 C00T -59.6(6) . . . . ?
Fe1 P2 C018 C00W -4.9(7) . . . . ?
Fe1 P2 C018 C021 178.9(6) . . . . ?
Fe1 P2 C01K C019 -81.8(6) . . . . ?
Fe1 P2 C01K C02N 92.7(7) . . . . ?
Fe1 P2 C03A C02Z -4.2(5) . . . . ?
Fe1 P1 C00M C00O 137.2(5) . . . . ?
Fe1 P1 C00M C01X -42.3(6) . . . . ?
Fe1 P1 C01Q C01M 64.5(6) . . . . ?
Fe1 P1 C01Q C02U -112.6(6) . . . . ?
Fe1 P1 C02Z C03A -50.8(4) . . . . ?
Fe1 C00Y C01O C01Z -59.4(5) . . . . ?
Fe1 C00Y C025 C01W 61.1(5) . . . . ?
Fe1 C01O C01Z C01W -60.2(5) . . . . ?
Fe1 C01O C01Z C03B 135.7(9) . . . . ?
Fe1 C01W C01Z C01O 60.8(5) . . . . ?
Fe1 C01W C01Z C03B -133.5(8) . . . . ?
Fe1 C01W C025 C00Y -60.9(5) . . . . ?
P2 C018 C021 C030 176.0(8) . . . . ?
P2 C01K C02N C03E -174.9(7) . . . . ?
P3 C00V C010 C02Q -175.4(6) . . . . ?
P3 C00V C02K C038 174.3(7) . . . . ?
P3 C015 C01C C01G 175.3(6) . . . . ?
P3 C016 C028 P4 -39.9(5) . . . . ?
P1 C00M C00O C01J -178.2(5) . . . . ?
P1 C00M C01X C02L 178.5(6) . . . . ?
P1 C01Q C02U C031 176.5(6) . . . . ?
P1 C02Z C03A P2 34.3(5) . . . . ?
P4 C00P C01R C026 179.5(5) . . . . ?
P4 C00P C01T C024 -178.9(6) . . . . ?
P4 C02O C02S C032 179.9(6) . . . . ?
C00M P1 C01Q C01M -70.6(7) . . . . ?
C00M P1 C01Q C02U 112.4(6) . . . . ?
C00M P1 C02Z C03A 76.0(5) . . . . ?
C00M C00O C01J C02H 0.6(11) . . . . ?
C00M C01X C02L C02H -1.2(11) . . . . ?
N4 C020 C02M C03G 0.1(12) . . . . ?
N4 C02G C02R C03G 0.3(14) . . . . ?
C00O C00M C01X C02L -1.0(11) . . . . ?
C00O C01J C02H C02L -2.8(11) . . . . ?
C00P P4 C028 C016 175.2(4) . . . . ?
C00P P4 C02O C01B -65.9(6) . . . . ?
C00P P4 C02O C02S 112.1(7) . . . . ?
C00P C01R C026 C02C -0.5(11) . . . . ?
C00P C01T C024 C02C -0.7(12) . . . . ?
C00S C00T C039 Fe2 -60.2(6) . . . . ?
C00S C00T C039 C02I 0.1(9) . . . . ?
C00T C00S C034 Fe2 62.5(5) . . . . ?
C00T C00S C034 C02I 0.4(9) . . . . ?
C00T C00S C034 C3 -163.3(13) . . . . ?
N3 C01Y C02A C012 2.2(10) . . . . ?
C00V P3 C015 C014 68.7(7) . . . . ?
C00V P3 C015 C01C -107.8(6) . . . . ?
C00V P3 C016 C028 142.0(5) . . . . ?
C00V C010 C02Q C02J 0.5(12) . . . . ?
C00V C02K C038 C02J 1.7(13) . . . . ?
C00W C018 C021 C030 -0.1(13) . . . . ?
C00W C02P C033 C030 -2.1(14) . . . . ?
C00Y C01O C01Z Fe1 59.2(5) . . . . ?
C00Y C01O C01Z C01W -1.0(8) . . . . ?
C00Y C01O C01Z C03B -165.1(9) . . . . ?
N6 C02B C02Y C017 2.4(13) . . . . ?
C010 C00V C02K C038 -0.9(12) . . . . ?
C011 C01H C029 C02E -1.9(12) . . . . ?
C011 C01H C037 C01F -82.9(10) . . . . ?
C011 C01H C037 C02X 149.7(8) . . . . ?
C012 C01L C036 N3 -1.1(13) . . . . ?
C013 C019 C01K P2 175.7(6) . . . . ?
C013 C019 C01K C02N 1.0(11) . . . . ?
C013 C01V C03E C02N 2.5(15) . . . . ?
C014 C015 C01C C01G -1.2(11) . . . . ?
C014 C01A C01N C01G 1.0(12) . . . . ?
C015 P3 C00V C010 -153.8(6) . . . . ?
C015 P3 C00V C02K 31.1(7) . . . . ?
C015 P3 C016 C028 -113.9(5) . . . . ?
C015 C014 C01A C01N -1.8(12) . . . . ?
C015 C01C C01G C01N 0.4(11) . . . . ?
C016 P3 C00V C010 -46.2(7) . . . . ?
C016 P3 C00V C02K 138.7(6) . . . . ?
C016 P3 C015 C014 -39.4(7) . . . . ?
C016 P3 C015 C01C 144.1(6) . . . . ?
C017 C023 C02W N6 0.9(10) . . . . ?
C018 P2 C01K C019 149.3(6) . . . . ?
C018 P2 C01K C02N -36.1(7) . . . . ?
C018 P2 C03A C02Z 123.8(4) . . . . ?
C018 C00W C02P C033 1.4(12) . . . . ?
C018 C021 C030 C033 -0.5(15) . . . . ?
C019 C013 C01V C03E -1.8(14) . . . . ?
C019 C01K C02N C03E -0.3(13) . . . . ?
C01A C014 C015 P3 -174.5(6) . . . . ?
C01A C014 C015 C01C 1.9(11) . . . . ?
C01B C01D C02V C032 -1.3(13) . . . . ?
C01B C02O C02S C032 -2.1(11) . . . . ?
C01C C01G C01N C01A -0.3(12) . . . . ?
C01D C01B C02O P4 179.5(6) . . . . ?
C01D C01B C02O C02S 1.4(11) . . . . ?
C01D C02V C032 C02S 0.6(13) . . . . ?
C01E N5 C02E C029 0.9(10) . . . . ?
C01E C011 C01H C029 0.3(12) . . . . ?
C01E C011 C01H C037 178.6(7) . . . . ?
C01H C011 C01E N5 2.0(12) . . . . ?
C01H C029 C02E N5 1.4(11) . . . . ?
C01J C02H C02L C01X 3.1(11) . . . . ?
C01K P2 C018 C00W 123.8(6) . . . . ?
C01K P2 C018 C021 -52.3(7) . . . . ?
C01K P2 C03A C02Z -132.2(4) . . . . ?
C01K C02N C03E C01V -1.5(15) . . . . ?
C01L C012 C01S C03D -175.0(10) . . . . ?
C01L C012 C01S C03H -48.5(12) . . . . ?
C01L C012 C02A C01Y -0.5(11) . . . . ?
C01M C01Q C02U C031 -0.6(11) . . . . ?
C01M C027 C02T C031 1.1(13) . . . . ?
C01O C00Y C025 Fe1 -61.3(5) . . . . ?
C01O C00Y C025 C01W -0.2(8) . . . . ?
C01Q P1 C00M C00O -89.1(6) . . . . ?
C01Q P1 C00M C01X 91.5(6) . . . . ?
C01Q P1 C02Z C03A -176.6(4) . . . . ?
C01Q C01M C027 C02T 0.8(13) . . . . ?
C01Q C02U C031 C02T 2.5(12) . . . . ?
C01R C00P C01T C024 -0.2(11) . . . . ?
C01R C026 C02C C024 -0.4(13) . . . . ?
C01S C012 C01L C036 -178.0(8) . . . . ?
C01S C012 C02A C01Y 177.4(7) . . . . ?
C01T C00P C01R C026 0.8(10) . . . . ?
C01T C024 C02C C026 1.0(14) . . . . ?
C01V C013 C019 C01K 0.0(12) . . . . ?
C01X C00M C00O C01J 1.3(11) . . . . ?
C01Y N3 C036 C01L 2.7(11) . . . . ?
C01Z C01W C025 Fe1 60.5(5) . . . . ?
C01Z C01W C025 C00Y -0.4(8) . . . . ?
C020 N4 C02G C02R -0.7(11) . . . . ?
C020 C02M C03G C02R -0.4(13) . . . . ?
C020 C02M C03G C03J 178.1(8) . . . . ?
C021 C030 C033 C02P 1.6(16) . . . . ?
C023 C017 C02F C02D 38.7(10) . . . . ?
C023 C017 C02F C035 -89.4(9) . . . . ?
C023 C017 C02Y C02B -4.9(12) . . . . ?
C025 C00Y C01O Fe1 60.1(4) . . . . ?
C025 C00Y C01O C01Z 0.7(7) . . . . ?
C025 C01W C01Z Fe1 -60.0(5) . . . . ?
C025 C01W C01Z C01O 0.8(8) . . . . ?
C025 C01W C01Z C03B 166.5(7) . . . . ?
C027 C01M C01Q P1 -178.2(6) . . . . ?
C027 C01M C01Q C02U -1.0(12) . . . . ?
C027 C02T C031 C02U -2.7(13) . . . . ?
C028 P4 C00P C01R -121.6(6) . . . . ?
C028 P4 C00P C01T 57.0(6) . . . . ?
C028 P4 C02O C01B -171.9(6) . . . . ?
C028 P4 C02O C02S 6.1(7) . . . . ?
C029 C01H C037 C01F 95.3(10) . . . . ?
C029 C01H C037 C02X -32.0(12) . . . . ?
C02A C012 C01L C036 0.0(12) . . . . ?
C02A C012 C01S C03D 7.2(13) . . . . ?
C02A C012 C01S C03H 133.7(9) . . . . ?
C02B N6 C02W C023 -3.5(9) . . . . ?
C02E N5 C01E C011 -2.6(10) . . . . ?
C02F C017 C023 C02W 179.9(7) . . . . ?
C02F C017 C02Y C02B 178.4(7) . . . . ?
C02G N4 C020 C02M 0.5(10) . . . . ?
C02G C02R C03G C02M 0.2(14) . . . . ?
C02G C02R C03G C03J -178.2(9) . . . . ?
C02K C00V C010 C02Q -0.2(11) . . . . ?
C02M C03G C03J C03F -113.4(12) . . . . ?
C02M C03G C03J C03I 99.4(18) . . . . ?
C02O P4 C00P C01R 130.8(6) . . . . ?
C02O P4 C00P C01T -50.6(6) . . . . ?
C02O P4 C028 C016 -81.0(5) . . . . ?
C02O C01B C01D C02V 0.3(12) . . . . ?
C02O C02S C032 C02V 1.1(12) . . . . ?
C02P C00W C018 P2 -176.4(6) . . . . ?
C02P C00W C018 C021 -0.3(11) . . . . ?
C02Q C02J C038 C02K -1.4(13) . . . . ?
C02R C03G C03J C03F 65.0(15) . . . . ?
C02R C03G C03J C03I -82.2(19) . . . . ?
C02W N6 C02B C02Y 1.9(11) . . . . ?
C02Y C017 C023 C02W 3.4(11) . . . . ?
C02Y C017 C02F C02D -144.9(8) . . . . ?
C02Y C017 C02F C035 87.0(9) . . . . ?
C02Z P1 C00M C00O 21.1(7) . . . . ?
C02Z P1 C00M C01X -158.3(6) . . . . ?
C02Z P1 C01Q C01M -178.4(6) . . . . ?
C02Z P1 C01Q C02U 4.5(7) . . . . ?
C034 C00S C00T Fe2 -61.0(5) . . . . ?
C034 C00S C00T C039 -0.3(9) . . . . ?
C034 C02I C039 Fe2 59.9(6) . . . . ?
C034 C02I C039 C00T 0.2(10) . . . . ?
C036 N3 C01Y C02A -3.2(10) . . . . ?
C037 C01H C029 C02E 179.9(7) . . . . ?
C038 C02J C02Q C010 0.3(12) . . . . ?
C039 C02I C034 Fe2 -61.0(6) . . . . ?
C039 C02I C034 C00S -0.4(10) . . . . ?
C039 C02I C034 C3 165.9(11) . . . . ?
C03A P2 C018 C00W -127.8(6) . . . . ?
C03A P2 C018 C021 56.1(7) . . . . ?
C03A P2 C01K C019 41.0(6) . . . . ?
C03A P2 C01K C02N -144.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.599
_oxdiff_exptl_absorpt_empirical_full_min 0.550
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2226476'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H114 Fe2 N6 P4 Ru, 2(F6 P)'
_chemical_formula_sum            'C102 H114 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         2050.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O  N P F Cl Ru Fe'
_chemical_oxdiff_usercomment     'C H O  N P F Cl Ru Fe'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.27300(10)
_cell_length_b                   17.47840(10)
_cell_length_c                   19.05300(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.5060(10)
_cell_angle_gamma                90
_cell_volume                     4901.03(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    74982
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.0440
_cell_measurement_theta_min      2.0990
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    3.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37385
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            148502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.250
_diffrn_reflns_theta_min         2.092
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  91.00   0.50    0.09    --   76.11  78.00  83.00   88
  2  ω     47.00  74.00   0.50    0.09    --   76.11  77.00  60.00   54
  3  ω     47.00 107.00   0.50    0.09    --   76.11  77.00 120.00  120
  4  ω     97.00 150.00   0.50    0.09    --   76.11  77.00  60.00  106
  5  ω     47.00 149.00   0.50    0.09    --   76.11  77.00 150.00  204
  6  ω     47.00  79.00   0.50    0.09    --   76.11  77.00   0.00   64
  7  ω     89.00 115.00   0.50    0.09    --   76.11  77.00   0.00   52
  8  ω     47.00  72.00   0.50    0.09    --   76.11  77.00 -30.00   50
  9  ω     47.00  79.00   0.50    0.09    --   76.11  77.00  30.00   64
 10  ω     47.00  73.00   0.50    0.09    --   76.11  77.00 -90.00   52
 11  ω     47.00  73.00   0.50    0.09    --   76.11  77.00-120.00   52
 12  ω     47.00  72.00   0.50    0.09    --   76.11  77.00-180.00   50
 13  ω     47.00  72.00   0.50    0.09    --   76.11  77.00-150.00   50
 14  ω    109.00 150.00   0.50    0.09    --   76.11  77.00-180.00   82
 15  ω    121.00 146.00   0.50    0.09    --   76.11  77.00-150.00   50
 16  ω     53.00 149.00   0.50    0.09    --   76.11  57.00-150.00  192
 17  ω     53.00 120.00   0.50    0.09    --   76.11  57.00-120.00  134
 18  ω     53.00  96.00   0.50    0.09    --   76.11  57.00 -30.00   86
 19  ω     53.00 149.00   0.50    0.09    --   76.11  57.00   0.00  192
 20  ω     47.00  81.00   0.50    0.09    --   76.11  77.00  90.00   68
 21  ω    -30.00  73.00   0.50    0.05    --   -0.94  78.00  83.00  206
 22  ω     42.00  73.00   0.50    0.05    --   -0.94  57.00 120.00   62
 23  ω    -23.00  33.00   0.50    0.05    --   -0.94  57.00 120.00  112
 24  ω     81.00 150.00   0.50    0.09    --   76.11 125.00  60.00  138
 25  ω     31.00  79.00   0.50    0.09    --   76.11 -78.00 -41.00   96
 26  ω      2.00  96.00   0.50    0.09    --   76.11 -57.00 -30.00  188
 27  ω      5.00  39.00   0.50    0.09    --   76.11 -77.00 -90.00   68
 28  ω     58.00  93.00   0.50    0.09    --   76.11 -77.00 -90.00   70
 29  ω      3.00 100.00   0.50    0.09    --   76.11 -77.00-180.00  194
 30  ω      2.00 106.00   0.50    0.09    --   76.11 -99.00-180.00  208
 31  ω     41.00  93.00   0.50    0.09    --   76.11-125.00 -30.00  104
 32  ω     71.00 112.00   0.50    0.09    --   76.11-125.00  90.00   82
 33  ω     50.00 106.00   0.50    0.09    --   76.11-125.00 150.00  112
 34  ω     24.00  50.00   0.50    0.09    --   76.11-125.00  90.00   52
 35  ω      0.00  39.00   0.50    0.05    --   -0.94 -99.00 150.00   78
 36  ω      3.00  39.00   0.50    0.05    --   -0.94 -99.00  90.00   72
 37  ω      1.00  39.00   0.50    0.05    --   -0.94 -99.00   0.00   76
 38  ω      4.00  39.00   0.50    0.05    --   -0.94 -99.00 -30.00   70
 39  ω     -3.00  39.00   0.50    0.05    --   -0.94 -99.00 -90.00   84
 40  ω    -46.00   3.00   0.50    0.05    --   -0.94 -78.00 -41.00   98
 41  ω    -73.00  19.00   0.50    0.05    --   -0.94 -38.00 -30.00  184
 42  ω    -72.00  20.00   0.50    0.05    --   -0.94 -38.00-150.00  184
 43  ω    -73.00 -48.00   0.50    0.09    --  -77.99 -78.00 -41.00   50
 44  ω    -73.00 -48.00   0.50    0.09    --  -77.99 -78.00 -74.61   50
 45  ω    -74.00 -49.00   0.50    0.09    --  -77.99 -77.00 -30.00   50
 46  ω   -142.00-117.00   0.50    0.09    --  -77.99 -78.00 -74.61   50
 47  ω   -132.00-106.00   0.50    0.09    --  -77.99 -78.00 -41.00   52
 48  ω    -74.00 -49.00   0.50    0.09    --  -77.99 -77.00   0.00   50
 49  ω    -74.00 -49.00   0.50    0.09    --  -77.99 -77.00-120.00   50
 50  ω   -151.00 -92.00   0.50    0.09    --  -77.99 -77.00 -30.00  118
 51  ω   -152.00 -81.00   0.50    0.09    --  -77.99 -77.00 -60.00  142
 52  ω    -74.00 -49.00   0.50    0.09    --  -77.99 -77.00 -60.00   50
 53  ω    -77.00 -49.00   0.50    0.09    --  -77.99 -77.00 -90.00   56
 54  ω   -152.00-103.00   0.50    0.09    --  -77.99 -75.00-169.19   98
 55  ω    -75.00 -50.00   0.50    0.09    --  -77.99 -75.00-169.19   50
 56  ω   -151.00 -50.00   0.50    0.09    --  -77.99 -77.00  60.00  202
 57  ω    -74.00 -49.00   0.50    0.09    --  -77.99 -77.00 150.00   50
 58  ω   -133.00 -95.00   0.50    0.09    --  -77.99 -77.00 150.00   76
 59  ω    -75.00 -50.00   0.50    0.09    --  -77.99 -75.00  36.97   50
 60  ω    -83.00 -51.00   0.50    0.09    --  -77.99 -72.00 -23.27   64
 61  ω   -153.00 -56.00   0.50    0.09    --  -77.99 -48.00  62.95  194
 62  ω   -151.00-125.00   0.50    0.09    --  -77.99 -44.00  90.36   52
 63  ω    -83.00 -55.00   0.50    0.09    --  -77.99 -44.00  90.36   56
 64  ω   -140.00-101.00   0.50    0.09    --  -77.99 -72.00 -23.27   78
 65  ω   -150.00-112.00   0.50    0.09    --  -77.99 -73.00-151.55   76
 66  ω    -76.00 -51.00   0.50    0.09    --  -77.99 -73.00-151.55   50
 67  ω    -32.00  -4.00   0.50    0.09    --  -77.99  77.00-150.00   56
 68  ω   -107.00 -57.00   0.50    0.09    --  -77.99  77.00-150.00  100
 69  ω    -94.00  -5.00   0.50    0.09    --  -77.99  78.00  83.00  178
;
_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      -0.0346781000
_diffrn_orient_matrix_UB_12      -0.0024235000
_diffrn_orient_matrix_UB_13      0.0575110000
_diffrn_orient_matrix_UB_21      0.0376713000
_diffrn_orient_matrix_UB_22      0.0680190000
_diffrn_orient_matrix_UB_23      0.0222032000
_diffrn_orient_matrix_UB_31      -0.0752332000
_diffrn_orient_matrix_UB_32      0.0351608000
_diffrn_orient_matrix_UB_33      -0.0390137000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                20531
_reflns_number_total             22053
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.446
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 8895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1713(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1204
_refine_ls_number_reflns         22053
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+3.8487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_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. Restrained distances
 F5-F10
 2.1 with sigma of 0.01
3. Rigid bond restraints
 Ru1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Ru1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F2)=Sof(F5)=Sof(F10)=1-FVAR(1)
 Sof(F032)=Sof(F036)=Sof(F03N)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C01L(H01N), C01T(H01U), C03B(H03G), C03M(H03Z)
6.b Secondary CH2 refined with riding coordinates:
 C028(H02G,H02H), C02A(H02I,H02J), C02P(H02Z,H), C030(H03A,H03B)
6.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00R(H00R), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C011(H011), C013(H013), C015(H015), C016(H016), C017(H017), C01A(H01G),
 C01B(H01H), C01C(H01I), C01D(H01J), C01E(H01K), C01H(H01L), C01K(H01M),
 C01M(H01O), C01N(H01P), C01O(H01Q), C01P(H01R), C01Q(H01S), C01S(H01T),
 C01U(H01V), C01V(H01W), C01W(H01X), C01Z(H01Z), C021(H021), C022(H022),
 C026(H026), C029(H029), C02B(H02K), C02C(H02L), C02E(H02P), C02F(H02Q),
 C02G(H02R), C02H(H02S), C02I(H02T), C02K(H02U), C02L(H02V), C02M(H02W),
 C02N(H02X), C02O(H02Y), C02Q(H02), C02R(H1), C02S(H2), C02T(H3), C02V(H5),
 C02X(H7), C02Y(H8), C02Z(H9), C033(H033), C037(H037), C038(H038), C039(H039),
 C03A(H03F), C03F(H03N), C03I(H03U), C03K(H03Y)
6.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C019(H01D,H01E,H01F), C023(H02A,H02B,H02C), C024(H02D,
 H02E,H02F), C02D(H02M,H02N,H02O), C02U(H4,HA,HB), C02W(H6,HC,HD), C034(H03C,
 H03D,H03E), C03D(H03H,H03I,H03J), C03E(H03K,H03L,H03M), C03G(H03O,H03P,H03Q),
 C03H(H03R,H03S,H03T), C03J(H03V,H03W,H03X), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.22436(2) 0.50307(2) 0.73623(2) 0.03434(9) Uani 1 1 d . U . . .
Fe1 Fe 0.09069(5) 0.40157(4) 0.94070(4) 0.03369(17) Uani 1 1 d . . . . .
Fe2 Fe 0.37220(6) 0.60573(5) 0.53996(5) 0.0455(2) Uani 1 1 d . . . . .
P1 P 0.01778(8) 0.50943(8) 0.94641(7) 0.0348(2) Uani 1 1 d . . . . .
P2 P 0.20207(9) 0.45450(7) 1.02491(8) 0.0344(3) Uani 1 1 d . . . . .
P3 P 0.26081(10) 0.56962(8) 0.44788(9) 0.0414(3) Uani 1 1 d . . . . .
P007 P 0.23135(11) 0.19137(9) 0.46122(8) 0.0444(3) Uani 1 1 d . . . . .
P4 P 0.42391(9) 0.48782(8) 0.53415(8) 0.0409(3) Uani 1 1 d . . . . .
P09 P 0.31757(18) 0.77415(14) 1.04356(13) 0.0753(6) Uani 1 1 d . . . . .
F00B F 0.2820(3) 0.1234(2) 0.4318(2) 0.0600(9) Uani 1 1 d . . . . .
F00C F 0.3263(3) 0.2258(3) 0.5057(3) 0.0758(13) Uani 1 1 d . . . . .
F00D F 0.1821(3) 0.2594(2) 0.4924(2) 0.0576(9) Uani 1 1 d . . . . .
F00F F 0.2304(4) 0.1414(2) 0.5312(2) 0.0735(12) Uani 1 1 d . . . . .
N2 N 0.3114(3) 0.5661(3) 0.6106(3) 0.0461(11) Uani 1 1 d . . . . .
F00H F 0.2328(5) 0.2413(3) 0.3936(3) 0.1003(19) Uani 1 1 d . . . . .
C00I C -0.0198(4) 0.3864(4) 0.6129(4) 0.0493(14) Uani 1 1 d . . . . .
H00I H -0.047469 0.338687 0.617726 0.059 Uiso 1 1 calc R U . . .
N6 N 0.2747(3) 0.3924(3) 0.7297(3) 0.0381(9) Uani 1 1 d . . . . .
N1 N 0.1398(3) 0.4445(2) 0.8643(3) 0.0351(9) Uani 1 1 d . . . . .
C00L C 0.1061(4) 0.2893(3) 0.9031(4) 0.0433(12) Uani 1 1 d . . . . .
C00M C 0.1241(4) 0.2904(3) 0.9804(4) 0.0479(14) Uani 1 1 d . . . . .
H00M H 0.180140 0.276642 1.013752 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1708(3) 0.4659(3) 0.8187(3) 0.0359(10) Uani 1 1 d . . . . .
F00O F 0.1369(3) 0.1563(4) 0.4205(3) 0.0914(17) Uani 1 1 d . . . . .
C00P C 0.2178(4) 0.4217(3) 1.1187(3) 0.0415(12) Uani 1 1 d . . . . .
N5 N 0.1041(3) 0.4734(3) 0.6589(3) 0.0407(10) Uani 1 1 d . . . . .
C00R C -0.0220(4) 0.3294(3) 0.9335(3) 0.0400(11) Uani 1 1 d . . . . .
H00R H -0.081910 0.347051 0.929587 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2789(4) 0.5422(3) 0.6549(3) 0.0412(12) Uani 1 1 d . . . . .
C00T C 0.0444(4) 0.3155(3) 1.0000(3) 0.0436(12) Uani 1 1 d . . . . .
C00U C 0.3354(3) 0.2397(3) 0.7265(3) 0.0387(11) Uani 1 1 d . . . . .
C00V C 0.4804(4) 0.4605(3) 0.4639(3) 0.0429(12) Uani 1 1 d . . . . .
C00W C 0.3610(4) 0.2847(3) 0.7894(3) 0.0410(11) Uani 1 1 d . . . . .
H00W H 0.400271 0.264091 0.832533 0.049 Uiso 1 1 calc R U . . .
C00X C 0.4602(4) 0.3936(4) 0.4247(3) 0.0479(13) Uani 1 1 d . . . . .
H00X H 0.419867 0.357682 0.436785 0.057 Uiso 1 1 calc R U . . .
N4 N 0.1686(3) 0.6111(3) 0.7420(3) 0.0443(11) Uani 1 1 d . . . . .
C00Z C 0.3868(4) 0.4930(4) 1.0675(3) 0.0471(13) Uani 1 1 d . . . . .
H00Z H 0.370035 0.528070 1.099736 0.057 Uiso 1 1 calc R U . . .
C010 C 0.1438(4) 0.6029(4) 0.4390(4) 0.0503(14) Uani 1 1 d . . . . .
C011 C 0.3454(4) 0.3973(3) 0.9742(3) 0.0426(12) Uani 1 1 d . . . . .
H011 H 0.300832 0.366253 0.942472 0.051 Uiso 1 1 calc R U . . .
C012 C 0.4600(5) 0.6960(4) 0.4186(4) 0.0590(17) Uani 1 1 d . . . . .
H01A H 0.485294 0.647651 0.406749 0.088 Uiso 1 1 calc R U . . .
H01B H 0.504046 0.737198 0.420620 0.088 Uiso 1 1 calc R U . . .
H01C H 0.403840 0.707636 0.381024 0.088 Uiso 1 1 calc R U . . .
C013 C 0.3232(4) 0.5486(4) 0.3231(3) 0.0447(12) Uani 1 1 d . . . . .
H013 H 0.350917 0.503298 0.346424 0.054 Uiso 1 1 calc R U . . .
C4 C -0.0662(4) 0.5483(3) 0.8669(3) 0.0399(11) Uani 1 1 d . . . . .
C015 C 0.2808(4) 0.3637(3) 1.1470(3) 0.0480(13) Uani 1 1 d . . . . .
H015 H 0.319267 0.345093 1.119036 0.058 Uiso 1 1 calc R U . . .
C016 C 0.1643(4) 0.4490(4) 1.1628(3) 0.0479(13) Uani 1 1 d . . . . .
H016 H 0.121590 0.488724 1.145437 0.058 Uiso 1 1 calc R U . . .
C017 C 0.2876(5) 0.3335(4) 1.2147(4) 0.0559(16) Uani 1 1 d . . . . .
H017 H 0.329518 0.293325 1.232436 0.067 Uiso 1 1 calc R U . . .
F018 F 0.3479(5) 0.6872(3) 1.0650(5) 0.122(3) Uani 1 1 d . . . . .
C019 C 0.1677(4) 0.2643(4) 0.8588(4) 0.0572(17) Uani 1 1 d . . . . .
H01D H 0.178511 0.307220 0.829083 0.086 Uiso 1 1 calc R U . . .
H01E H 0.139531 0.222012 0.826929 0.086 Uiso 1 1 calc R U . . .
H01F H 0.225628 0.247239 0.891168 0.086 Uiso 1 1 calc R U . . .
C01A C 0.3297(4) 0.3585(3) 0.7893(3) 0.0410(12) Uani 1 1 d . . . . .
H01G H 0.347519 0.387160 0.833243 0.049 Uiso 1 1 calc R U . . .
C01B C -0.1164(4) 0.6133(4) 0.8732(4) 0.0506(14) Uani 1 1 d . . . . .
H01H H -0.108767 0.636726 0.919498 0.061 Uiso 1 1 calc R U . . .
C01C C -0.0777(4) 0.5144(4) 0.7988(3) 0.0473(13) Uani 1 1 d . . . . .
H01I H -0.043776 0.470116 0.793585 0.057 Uiso 1 1 calc R U . . .
C01D C 0.3369(4) 0.5692(4) 0.2569(3) 0.0523(15) Uani 1 1 d . . . . .
H01J H 0.373491 0.538141 0.235173 0.063 Uiso 1 1 calc R U . . .
C01E C 0.2803(4) 0.2752(3) 0.6660(3) 0.0401(11) Uani 1 1 d . . . . .
H01K H 0.261179 0.247677 0.621547 0.048 Uiso 1 1 calc R U . . .
C01F C -0.0603(4) 0.4341(4) 0.5560(4) 0.0504(14) Uani 1 1 d . . . . .
C01G C 0.3201(4) 0.4481(3) 1.0203(3) 0.0397(11) Uani 1 1 d . . . . .
C01H C -0.1717(6) 0.4918(4) 1.0631(4) 0.0654(19) Uani 1 1 d . . . . .
H01L H -0.225715 0.463288 1.059471 0.078 Uiso 1 1 calc R U . . .
N3 N 0.3446(3) 0.5362(3) 0.8114(3) 0.0375(9) Uani 1 1 d . . . . .
C01J C 0.2698(4) 0.5926(3) 0.3564(3) 0.0437(12) Uani 1 1 d . . . . .
C01K C 0.2522(4) 0.3501(3) 0.6689(3) 0.0374(11) Uani 1 1 d . . . . .
H01M H 0.215259 0.372600 0.625657 0.045 Uiso 1 1 calc R U . . .
C01L C 0.3636(4) 0.1577(3) 0.7232(4) 0.0465(13) Uani 1 1 d . . . . .
H01N H 0.367195 0.148218 0.672317 0.056 Uiso 1 1 calc R U . . .
C01M C 0.4767(4) 0.4863(4) 1.0669(4) 0.0549(16) Uani 1 1 d . . . . .
H01O H 0.521933 0.516294 1.099079 0.066 Uiso 1 1 calc R U . . .
C01N C 0.4371(4) 0.3911(4) 0.9740(4) 0.0495(14) Uani 1 1 d . . . . .
H01P H 0.454420 0.355933 0.942126 0.059 Uiso 1 1 calc R U . . .
C01O C 0.4982(4) 0.3783(4) 0.3677(4) 0.0517(14) Uani 1 1 d . . . . .
H01Q H 0.482589 0.332705 0.340065 0.062 Uiso 1 1 calc R U . . .
C01P C -0.1216(4) 0.4816(3) 1.0121(4) 0.0491(14) Uani 1 1 d . . . . .
H01R H -0.141512 0.445228 0.974105 0.059 Uiso 1 1 calc R U . . .
C01Q C 0.0606(4) 0.4066(3) 0.6635(3) 0.0447(12) Uani 1 1 d . . . . .
H01S H 0.085961 0.372613 0.702491 0.054 Uiso 1 1 calc R U . . .
C01R C 0.5086(4) 0.5867(4) 0.9084(4) 0.0486(14) Uani 1 1 d . . . . .
C01S C 0.4769(4) 0.3866(4) 0.6546(4) 0.0500(14) Uani 1 1 d . . . . .
H01T H 0.417652 0.365215 0.638866 0.060 Uiso 1 1 calc R U . . .
C01T C 0.5977(5) 0.6127(5) 0.9605(4) 0.0640(18) Uani 1 1 d . . . . .
H01U H 0.624255 0.564888 0.986511 0.077 Uiso 1 1 calc R U . . .
C01U C 0.1271(5) 0.6563(4) 0.4889(5) 0.0598(18) Uani 1 1 d . . . . .
H01V H 0.174676 0.672875 0.529130 0.072 Uiso 1 1 calc R U . . .
C01V C -0.0153(4) 0.5016(4) 0.5517(4) 0.0537(13) Uani 1 1 d . . . . .
H01W H -0.039791 0.536420 0.513211 0.064 Uiso 1 1 calc R U . . .
C01W C 0.0731(4) 0.5791(4) 0.3825(4) 0.0575(16) Uani 1 1 d . . . . .
H01X H 0.083844 0.541535 0.349702 0.069 Uiso 1 1 calc R U . . .
C01X C 0.0137(4) 0.3133(3) 0.8736(3) 0.0420(12) Uani 1 1 d . . . . .
F01Y F 0.3995(5) 0.7763(4) 1.0070(5) 0.133(3) Uani 1 1 d . . . . .
C01Z C 0.4239(4) 0.6058(3) 0.9179(3) 0.0439(12) Uani 1 1 d . . . . .
H01Z H 0.420145 0.637497 0.957481 0.053 Uiso 1 1 calc R U . . .
C020 C 0.4395(5) 0.6889(4) 0.4915(4) 0.0570(17) Uani 1 1 d . . . . .
C021 C 0.6228(5) 0.3858(5) 0.7401(4) 0.0635(18) Uani 1 1 d . . . . .
H021 H 0.665401 0.364517 0.781224 0.076 Uiso 1 1 calc R U . . .
C022 C 0.1734(5) 0.4185(4) 1.2317(4) 0.0570(16) Uani 1 1 d . . . . .
H022 H 0.137251 0.437557 1.261324 0.068 Uiso 1 1 calc R U . . .
C023 C -0.0379(5) 0.3132(4) 0.7955(4) 0.0581(16) Uani 1 1 d . . . . .
H02A H -0.097279 0.337261 0.790059 0.087 Uiso 1 1 calc R U . . .
H02B H -0.046401 0.260431 0.777659 0.087 Uiso 1 1 calc R U . . .
H02C H -0.003893 0.341978 0.767259 0.087 Uiso 1 1 calc R U . . .
C024 C 0.5013(7) 0.6599(7) 0.6932(5) 0.105(4) Uani 1 1 d . . . . .
H02D H 0.454057 0.650674 0.718304 0.157 Uiso 1 1 calc R U . . .
H02E H 0.539288 0.703020 0.716204 0.157 Uiso 1 1 calc R U . . .
H02F H 0.539025 0.614059 0.696274 0.157 Uiso 1 1 calc R U . . .
C025 C 0.5004(4) 0.4454(4) 0.6154(3) 0.0496(14) Uani 1 1 d . . . . .
C026 C -0.1399(5) 0.5463(5) 0.7379(4) 0.0593(17) Uani 1 1 d . . . . .
H026 H -0.148514 0.523451 0.691323 0.071 Uiso 1 1 calc R U . . .
F027 F 0.3883(7) 0.7905(6) 1.1160(5) 0.167(4) Uani 1 1 d . . . . .
C028 C 0.3217(4) 0.4282(3) 0.5133(3) 0.0414(12) Uani 1 1 d . . . . .
H02G H 0.336849 0.375516 0.501575 0.050 Uiso 1 1 calc R U . . .
H02H H 0.296401 0.426019 0.555971 0.050 Uiso 1 1 calc R U . . .
C029 C -0.0149(6) 0.6087(5) 0.3720(5) 0.070(2) Uani 1 1 d . . . . .
H029 H -0.062856 0.592485 0.331878 0.084 Uiso 1 1 calc R U . . .
C02A C 0.1851(4) 0.5598(3) 1.0286(3) 0.0420(12) Uani 1 1 d . . . . .
H02I H 0.173027 0.573545 1.075555 0.050 Uiso 1 1 calc R U . . .
H02J H 0.240970 0.586660 1.025440 0.050 Uiso 1 1 calc R U . . .
C02B C 0.2976(5) 0.6346(4) 0.2225(4) 0.0564(16) Uani 1 1 d . . . . .
H02K H 0.307588 0.649162 0.177169 0.068 Uiso 1 1 calc R U . . .
C02C C 0.0372(6) 0.6849(4) 0.4777(5) 0.070(2) Uani 1 1 d . . . . .
H02L H 0.025055 0.720955 0.511168 0.084 Uiso 1 1 calc R U . . .
C02D C 0.0269(5) 0.3143(4) 1.0740(4) 0.0533(15) Uani 1 1 d . . . . .
H02M H 0.084686 0.308769 1.111410 0.080 Uiso 1 1 calc R U . . .
H02N H -0.012915 0.271201 1.076946 0.080 Uiso 1 1 calc R U . . .
H02O H -0.002388 0.362289 1.081765 0.080 Uiso 1 1 calc R U . . .
C02E C 0.3463(4) 0.5792(3) 0.8707(3) 0.0413(12) Uani 1 1 d . . . . .
H02P H 0.289946 0.591552 0.880120 0.050 Uiso 1 1 calc R U . . .
C02F C 0.5009(4) 0.4354(4) 1.0191(4) 0.0567(16) Uani 1 1 d . . . . .
H02Q H 0.562582 0.431653 1.018057 0.068 Uiso 1 1 calc R U . . .
C02G C 0.5376(4) 0.3577(4) 0.7165(4) 0.0552(16) Uani 1 1 d . . . . .
H02R H 0.518951 0.317453 0.742815 0.066 Uiso 1 1 calc R U . . .
C02H C 0.6461(7) 0.4472(8) 0.7021(6) 0.122(5) Uani 1 1 d . . . . .
H02S H 0.704161 0.470278 0.719453 0.147 Uiso 1 1 calc R U . . .
C02I C 0.5585(5) 0.4293(4) 0.3512(4) 0.0536(15) Uani 1 1 d . . . . .
H02T H 0.583642 0.419321 0.311513 0.064 Uiso 1 1 calc R U . . .
C02J C -0.0442(4) 0.5234(3) 1.0160(3) 0.0410(12) Uani 1 1 d . . . . .
C02K C 0.2437(5) 0.6793(5) 0.2539(4) 0.0639(19) Uani 1 1 d . . . . .
H02U H 0.216443 0.724487 0.230025 0.077 Uiso 1 1 calc R U . . .
C02L C 0.0649(4) 0.5190(3) 0.6027(3) 0.0468(13) Uani 1 1 d . . . . .
H02V H 0.094060 0.565888 0.597674 0.056 Uiso 1 1 calc R U . . .
C02M C 0.5436(4) 0.5108(4) 0.4478(3) 0.0446(12) Uani 1 1 d . . . . .
H02W H 0.559945 0.556437 0.475260 0.053 Uiso 1 1 calc R U . . .
C02N C -0.1766(5) 0.6436(5) 0.8134(5) 0.067(2) Uani 1 1 d . . . . .
H02X H -0.210715 0.687689 0.818516 0.081 Uiso 1 1 calc R U . . .
C02O C -0.0164(4) 0.5768(4) 1.0726(4) 0.0500(14) Uani 1 1 d . . . . .
H02Y H 0.036200 0.606925 1.075415 0.060 Uiso 1 1 calc R U . . .
C02P C 0.1049(4) 0.5850(3) 0.9655(3) 0.0395(11) Uani 1 1 d . . . . .
H02Z H 0.126187 0.594631 0.921540 0.047 Uiso 1 1 calc R U . . .
H H 0.078735 0.633030 0.978497 0.047 Uiso 1 1 calc R U . . .
C02Q C -0.0639(6) 0.5863(5) 1.1241(5) 0.069(2) Uani 1 1 d . . . . .
H02 H -0.043546 0.621660 1.162823 0.082 Uiso 1 1 calc R U . . .
C02R C 0.5074(4) 0.5409(4) 0.8482(4) 0.0523(15) Uani 1 1 d . . . . .
H1 H 0.563137 0.525428 0.839384 0.063 Uiso 1 1 calc R U . . .
C02S C 0.4273(4) 0.5181(4) 0.8017(3) 0.0464(14) Uani 1 1 d . . . . .
H2 H 0.429273 0.488122 0.760599 0.056 Uiso 1 1 calc R U . . .
C02T C 0.0803(4) 0.6183(4) 0.7433(4) 0.0498(14) Uani 1 1 d . . . . .
H3 H 0.047728 0.573086 0.747994 0.060 Uiso 1 1 calc R U . . .
C02U C 0.2902(6) 0.1063(4) 0.7355(7) 0.095(3) Uani 1 1 d . . . . .
H4 H 0.288040 0.110389 0.786316 0.142 Uiso 1 1 calc R U . . .
HA H 0.303248 0.053227 0.725021 0.142 Uiso 1 1 calc R U . . .
HB H 0.231477 0.121653 0.703207 0.142 Uiso 1 1 calc R U . . .
C02V C -0.1417(6) 0.5436(5) 1.1186(5) 0.072(2) Uani 1 1 d . . . . .
H5 H -0.174945 0.550280 1.153749 0.086 Uiso 1 1 calc R U . . .
C02W C -0.2267(5) 0.4244(6) 0.5416(5) 0.080(3) Uani 1 1 d . . . . .
H6 H -0.229165 0.478270 0.555337 0.121 Uiso 1 1 calc R U . . .
HC H -0.214374 0.392424 0.585390 0.121 Uiso 1 1 calc R U . . .
HD H -0.285109 0.409609 0.508415 0.121 Uiso 1 1 calc R U . . .
C02X C -0.0307(5) 0.6622(5) 0.4212(5) 0.072(2) Uani 1 1 d . . . . .
H7 H -0.089874 0.682825 0.414786 0.086 Uiso 1 1 calc R U . . .
C02Y C 0.0355(5) 0.6872(4) 0.7382(4) 0.0609(17) Uani 1 1 d . . . . .
H8 H -0.026652 0.688143 0.738414 0.073 Uiso 1 1 calc R U . . .
C02Z C 0.2291(4) 0.6583(4) 0.3202(4) 0.0532(15) Uani 1 1 d . . . . .
H9 H 0.191211 0.688838 0.341071 0.064 Uiso 1 1 calc R U . . .
C030 C 0.2517(4) 0.4631(3) 0.4480(3) 0.0431(12) Uani 1 1 d . . . . .
H03A H 0.189844 0.448355 0.449924 0.052 Uiso 1 1 calc R U . . .
H03B H 0.261628 0.442557 0.402330 0.052 Uiso 1 1 calc R U . . .
C031 C 0.3751(6) 0.7171(5) 0.5840(5) 0.076(3) Uani 1 1 d . . . . .
F032 F 0.2636(13) 0.7388(14) 0.9789(8) 0.247(11) Uani 0.847(10) 1 d . . P A 1
C033 C 0.5872(6) 0.4749(7) 0.6404(5) 0.112(5) Uani 1 1 d . . . . .
H033 H 0.606100 0.515021 0.614138 0.135 Uiso 1 1 calc R U . . .
C034 C -0.1694(5) 0.4555(5) 0.4313(4) 0.0632(18) Uani 1 1 d . . . . .
H03C H -0.218036 0.429252 0.395303 0.095 Uiso 1 1 calc R U . . .
H03D H -0.114396 0.456704 0.414038 0.095 Uiso 1 1 calc R U . . .
H03E H -0.188360 0.507965 0.437932 0.095 Uiso 1 1 calc R U . . .
C035 C 0.0788(6) 0.7540(4) 0.7330(5) 0.071(2) Uani 1 1 d . . . . .
F036 F 0.2399(6) 0.7624(7) 1.0805(6) 0.175(6) Uani 0.847(10) 1 d . . P A 1
C037 C 0.4979(5) 0.6607(4) 0.5565(4) 0.0601(18) Uani 1 1 d . . . . .
H037 H 0.553751 0.634772 0.560837 0.072 Uiso 1 1 calc R U . . .
C038 C -0.1885(5) 0.6109(5) 0.7455(4) 0.0636(18) Uani 1 1 d . . . . .
H038 H -0.229966 0.632803 0.704118 0.076 Uiso 1 1 calc R U . . .
C039 C 0.1696(7) 0.7475(4) 0.7361(7) 0.097(3) Uani 1 1 d . . . . .
H039 H 0.204520 0.792619 0.736923 0.116 Uiso 1 1 calc R U . . .
C03A C 0.2347(6) 0.3606(4) 1.2570(4) 0.066(2) Uani 1 1 d . . . . .
H03F H 0.240424 0.339433 1.303898 0.079 Uiso 1 1 calc R U . . .
C03B C -0.1498(4) 0.4133(4) 0.5030(4) 0.0599(17) Uani 1 1 d . . . . .
H03G H -0.147359 0.357540 0.491977 0.072 Uiso 1 1 calc R U . . .
C03C C 0.4581(6) 0.6782(5) 0.6156(4) 0.076(3) Uani 1 1 d . . . . .
C03D C 0.3076(7) 0.7542(5) 0.6222(5) 0.078(2) Uani 1 1 d . . . . .
H03H H 0.284393 0.802216 0.597566 0.118 Uiso 1 1 calc R U . . .
H03I H 0.339062 0.764789 0.673257 0.118 Uiso 1 1 calc R U . . .
H03J H 0.256892 0.719166 0.619944 0.118 Uiso 1 1 calc R U . . .
C03E C -0.0159(5) 0.8424(4) 0.6443(5) 0.069(2) Uani 1 1 d . . . . .
H03K H 0.031180 0.842570 0.617953 0.104 Uiso 1 1 calc R U . . .
H03L H -0.047127 0.891933 0.637856 0.104 Uiso 1 1 calc R U . . .
H03M H -0.059815 0.801667 0.625036 0.104 Uiso 1 1 calc R U . . .
C03F C 0.5821(4) 0.4937(4) 0.3916(3) 0.0505(14) Uani 1 1 d . . . . .
H03N H 0.625679 0.527617 0.381186 0.061 Uiso 1 1 calc R U . . .
C03G C 0.0735(9) 0.8899(7) 0.7642(6) 0.118(5) Uani 1 1 d . . . . .
H03O H 0.106799 0.870711 0.812282 0.177 Uiso 1 1 calc R U . . .
H03P H 0.030154 0.929201 0.769953 0.177 Uiso 1 1 calc R U . . .
H03Q H 0.116460 0.912125 0.739814 0.177 Uiso 1 1 calc R U . . .
C03H C 0.4550(6) 0.1395(5) 0.7725(6) 0.094(3) Uani 1 1 d . . . . .
H03R H 0.471904 0.087083 0.763204 0.141 Uiso 1 1 calc R U . . .
H03S H 0.453032 0.144015 0.823307 0.141 Uiso 1 1 calc R U . . .
H03T H 0.499973 0.175301 0.763248 0.141 Uiso 1 1 calc R U . . .
C03I C 0.3633(5) 0.7236(4) 0.5089(5) 0.063(2) Uani 1 1 d . . . . .
H03U H 0.313138 0.747027 0.475257 0.076 Uiso 1 1 calc R U . . .
C03J C 0.5899(8) 0.6638(9) 1.0177(7) 0.119(5) Uani 1 1 d . . . . .
H03V H 0.567652 0.713616 0.996702 0.179 Uiso 1 1 calc R U . . .
H03W H 0.649513 0.670144 1.052537 0.179 Uiso 1 1 calc R U . . .
H03X H 0.547058 0.642449 1.042685 0.179 Uiso 1 1 calc R U . . .
C03K C 0.2117(6) 0.6761(4) 0.7382(5) 0.074(2) Uani 1 1 d . . . . .
H03Y H 0.273407 0.674248 0.736913 0.089 Uiso 1 1 calc R U . . .
C03M C 0.0262(8) 0.8291(5) 0.7220(7) 0.094(3) Uani 1 1 d . . . . .
H03Z H -0.026279 0.819225 0.742814 0.112 Uiso 1 1 calc R U . . .
F03N F 0.3047(10) 0.8553(6) 1.0220(9) 0.209(7) Uani 0.847(10) 1 d . . P A 1
C3 C 0.6645(7) 0.6376(9) 0.9231(7) 0.124(5) Uani 1 1 d . . . . .
H3A H 0.665725 0.601312 0.884157 0.187 Uiso 1 1 calc R U . . .
H3B H 0.724691 0.639836 0.957879 0.187 Uiso 1 1 calc R U . . .
H3C H 0.647956 0.688485 0.902064 0.187 Uiso 1 1 calc R U . . .
F2 F 0.2547(17) 0.8528(14) 1.0837(14) 0.060(8) Uani 0.153(10) 1 d . . P A 2
F5 F 0.200(2) 0.8125(12) 0.9759(14) 0.082(13) Uani 0.153(10) 1 d D . P A 2
F10 F 0.2713(15) 0.7161(11) 0.9628(13) 0.030(5) Uani 0.153(10) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N6 2.098(5) . ?
Ru1 C1 2.060(6) . ?
Ru1 N5 2.089(5) . ?
Ru1 C2 2.063(6) . ?
Ru1 N4 2.085(5) . ?
Ru1 N3 2.086(5) . ?
Fe1 P1 2.2071(15) . ?
Fe1 P2 2.2056(16) . ?
Fe1 N1 1.956(4) . ?
Fe1 C00L 2.124(5) . ?
Fe1 C00M 2.098(6) . ?
Fe1 C00R 2.108(5) . ?
Fe1 C00T 2.114(5) . ?
Fe1 C01X 2.144(6) . ?
Fe2 P3 2.1851(18) . ?
Fe2 P4 2.2204(17) . ?
Fe2 N2 1.955(5) . ?
Fe2 C020 2.128(6) . ?
Fe2 C031 2.115(8) . ?
Fe2 C037 2.094(6) . ?
Fe2 C03C 2.095(7) . ?
Fe2 C03I 2.137(7) . ?
P1 C4 1.833(6) . ?
P1 C02J 1.839(5) . ?
P1 C02P 1.841(6) . ?
P2 C00P 1.830(6) . ?
P2 C01G 1.832(5) . ?
P2 C02A 1.862(5) . ?
P3 C010 1.844(6) . ?
P3 C01J 1.829(6) . ?
P3 C030 1.867(6) . ?
P007 F00B 1.598(4) . ?
P007 F00C 1.590(4) . ?
P007 F00D 1.604(4) . ?
P007 F00F 1.597(4) . ?
P007 F00H 1.562(5) . ?
P007 F00O 1.569(5) . ?
P4 C00V 1.840(6) . ?
P4 C025 1.828(7) . ?
P4 C028 1.830(5) . ?
P09 F018 1.609(7) . ?
P09 F01Y 1.587(7) . ?
P09 F027 1.535(9) . ?
P09 F032 1.427(14) . ?
P09 F036 1.545(6) . ?
P09 F03N 1.475(8) . ?
P09 F2 1.95(3) . ?
P09 F5 2.02(3) . ?
P09 F10 1.82(2) . ?
N2 C2 1.164(7) . ?
C00I H00I 0.9500 . ?
C00I C01F 1.376(9) . ?
C00I C01Q 1.389(8) . ?
N6 C01A 1.354(8) . ?
N6 C01K 1.340(7) . ?
N1 C1 1.158(7) . ?
C00L C00M 1.424(9) . ?
C00L C019 1.488(8) . ?
C00L C01X 1.435(8) . ?
C00M H00M 0.9500 . ?
C00M C00T 1.435(8) . ?
C00P C015 1.403(8) . ?
C00P C016 1.403(8) . ?
N5 C01Q 1.358(7) . ?
N5 C02L 1.341(8) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.415(9) . ?
C00R C01X 1.418(8) . ?
C00T C02D 1.502(9) . ?
C00U C00W 1.398(8) . ?
C00U C01E 1.380(8) . ?
C00U C01L 1.503(8) . ?
C00V C00X 1.378(9) . ?
C00V C02M 1.397(8) . ?
C00W H00W 0.9500 . ?
C00W C01A 1.376(8) . ?
C00X H00X 0.9500 . ?
C00X C01O 1.388(9) . ?
N4 C02T 1.362(8) . ?
N4 C03K 1.325(9) . ?
C00Z H00Z 0.9500 . ?
C00Z C01G 1.404(8) . ?
C00Z C01M 1.381(8) . ?
C010 C01U 1.402(9) . ?
C010 C01W 1.370(10) . ?
C011 H011 0.9500 . ?
C011 C01G 1.375(8) . ?
C011 C01N 1.406(8) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C012 C020 1.508(10) . ?
C013 H013 0.9500 . ?
C013 C01D 1.379(8) . ?
C013 C01J 1.392(8) . ?
C4 C01B 1.395(8) . ?
C4 C01C 1.396(9) . ?
C015 H015 0.9500 . ?
C015 C017 1.370(9) . ?
C016 H016 0.9500 . ?
C016 C022 1.389(9) . ?
C017 H017 0.9500 . ?
C017 C03A 1.369(12) . ?
C019 H01D 0.9800 . ?
C019 H01E 0.9800 . ?
C019 H01F 0.9800 . ?
C01A H01G 0.9500 . ?
C01B H01H 0.9500 . ?
C01B C02N 1.365(10) . ?
C01C H01I 0.9500 . ?
C01C C026 1.404(9) . ?
C01D H01J 0.9500 . ?
C01D C02B 1.374(10) . ?
C01E H01K 0.9500 . ?
C01E C01K 1.382(8) . ?
C01F C01V 1.379(10) . ?
C01F C03B 1.511(9) . ?
C01H H01L 0.9500 . ?
C01H C01P 1.400(8) . ?
C01H C02V 1.374(12) . ?
N3 C02E 1.352(7) . ?
N3 C02S 1.361(7) . ?
C01J C02Z 1.396(9) . ?
C01K H01M 0.9500 . ?
C01L H01N 1.0000 . ?
C01L C02U 1.503(9) . ?
C01L C03H 1.494(11) . ?
C01M H01O 0.9500 . ?
C01M C02F 1.392(9) . ?
C01N H01P 0.9500 . ?
C01N C02F 1.356(9) . ?
C01O H01Q 0.9500 . ?
C01O C02I 1.377(10) . ?
C01P H01R 0.9500 . ?
C01P C02J 1.375(8) . ?
C01Q H01S 0.9500 . ?
C01R C01T 1.523(9) . ?
C01R C01Z 1.395(8) . ?
C01R C02R 1.395(9) . ?
C01S H01T 0.9500 . ?
C01S C025 1.374(8) . ?
C01S C02G 1.387(9) . ?
C01T H01U 1.0000 . ?
C01T C03J 1.439(13) . ?
C01T C3 1.459(13) . ?
C01U H01V 0.9500 . ?
C01U C02C 1.423(11) . ?
C01V H01W 0.9500 . ?
C01V C02L 1.378(8) . ?
C01W H01X 0.9500 . ?
C01W C029 1.403(10) . ?
C01X C023 1.486(9) . ?
C01Z H01Z 0.9500 . ?
C01Z C02E 1.363(8) . ?
C020 C037 1.408(11) . ?
C020 C03I 1.428(10) . ?
C021 H021 0.9500 . ?
C021 C02G 1.351(10) . ?
C021 C02H 1.393(12) . ?
C022 H022 0.9500 . ?
C022 C03A 1.375(11) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C024 C03C 1.483(13) . ?
C025 C033 1.383(10) . ?
C026 H026 0.9500 . ?
C026 C038 1.379(11) . ?
C028 H02G 0.9900 . ?
C028 H02H 0.9900 . ?
C028 C030 1.533(8) . ?
C029 H029 0.9500 . ?
C029 C02X 1.391(12) . ?
C02A H02I 0.9900 . ?
C02A H02J 0.9900 . ?
C02A C02P 1.534(8) . ?
C02B H02K 0.9500 . ?
C02B C02K 1.382(11) . ?
C02C H02L 0.9500 . ?
C02C C02X 1.339(13) . ?
C02D H02M 0.9800 . ?
C02D H02N 0.9800 . ?
C02D H02O 0.9800 . ?
C02E H02P 0.9500 . ?
C02F H02Q 0.9500 . ?
C02G H02R 0.9500 . ?
C02H H02S 0.9500 . ?
C02H C033 1.363(12) . ?
C02I H02T 0.9500 . ?
C02I C03F 1.358(10) . ?
C02J C02O 1.403(8) . ?
C02K H02U 0.9500 . ?
C02K C02Z 1.390(9) . ?
C02L H02V 0.9500 . ?
C02M H02W 0.9500 . ?
C02M C03F 1.386(8) . ?
C02N H02X 0.9500 . ?
C02N C038 1.382(12) . ?
C02O H02Y 0.9500 . ?
C02O C02Q 1.378(9) . ?
C02P H02Z 0.9900 . ?
C02P H 0.9900 . ?
C02Q H02 0.9500 . ?
C02Q C02V 1.382(12) . ?
C02R H1 0.9500 . ?
C02R C02S 1.364(8) . ?
C02S H2 0.9500 . ?
C02T H3 0.9500 . ?
C02T C02Y 1.377(9) . ?
C02U H4 0.9800 . ?
C02U HA 0.9800 . ?
C02U HB 0.9800 . ?
C02V H5 0.9500 . ?
C02W H6 0.9800 . ?
C02W HC 0.9800 . ?
C02W HD 0.9800 . ?
C02W C03B 1.556(11) . ?
C02X H7 0.9500 . ?
C02Y H8 0.9500 . ?
C02Y C035 1.358(11) . ?
C02Z H9 0.9500 . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C031 C03C 1.423(14) . ?
C031 C03D 1.554(12) . ?
C031 C03I 1.398(12) . ?
C033 H033 0.9500 . ?
C034 H03C 0.9800 . ?
C034 H03D 0.9800 . ?
C034 H03E 0.9800 . ?
C034 C03B 1.510(11) . ?
C035 C039 1.376(13) . ?
C035 C03M 1.524(11) . ?
C037 H037 0.9500 . ?
C037 C03C 1.447(10) . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03K 1.399(12) . ?
C03A H03F 0.9500 . ?
C03B H03G 1.0000 . ?
C03D H03H 0.9800 . ?
C03D H03I 0.9800 . ?
C03D H03J 0.9800 . ?
C03E H03K 0.9800 . ?
C03E H03L 0.9800 . ?
C03E H03M 0.9800 . ?
C03E C03M 1.467(14) . ?
C03F H03N 0.9500 . ?
C03G H03O 0.9800 . ?
C03G H03P 0.9800 . ?
C03G H03Q 0.9800 . ?
C03G C03M 1.410(15) . ?
C03H H03R 0.9800 . ?
C03H H03S 0.9800 . ?
C03H H03T 0.9800 . ?
C03I H03U 0.9500 . ?
C03J H03V 0.9800 . ?
C03J H03W 0.9800 . ?
C03J H03X 0.9800 . ?
C03K H03Y 0.9500 . ?
C03M H03Z 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
C1 Ru1 N6 88.91(19) . . ?
C1 Ru1 N5 90.36(19) . . ?
C1 Ru1 C2 178.8(2) . . ?
C1 Ru1 N4 89.7(2) . . ?
C1 Ru1 N3 91.17(19) . . ?
N5 Ru1 N6 89.80(18) . . ?
C2 Ru1 N6 91.9(2) . . ?
C2 Ru1 N5 90.5(2) . . ?
C2 Ru1 N4 89.5(2) . . ?
C2 Ru1 N3 88.0(2) . . ?
N4 Ru1 N6 177.49(19) . . ?
N4 Ru1 N5 88.14(19) . . ?
N4 Ru1 N3 90.54(19) . . ?
N3 Ru1 N6 91.56(18) . . ?
N3 Ru1 N5 178.0(2) . . ?
P2 Fe1 P1 84.66(5) . . ?
N1 Fe1 P1 90.45(13) . . ?
N1 Fe1 P2 90.34(14) . . ?
N1 Fe1 C00L 90.3(2) . . ?
N1 Fe1 C00M 121.3(2) . . ?
N1 Fe1 C00R 130.5(2) . . ?
N1 Fe1 C00T 157.0(2) . . ?
N1 Fe1 C01X 95.2(2) . . ?
C00L Fe1 P1 155.36(17) . . ?
C00L Fe1 P2 119.97(17) . . ?
C00L Fe1 C01X 39.3(2) . . ?
C00M Fe1 P1 148.28(18) . . ?
C00M Fe1 P2 93.45(19) . . ?
C00M Fe1 C00L 39.4(3) . . ?
C00M Fe1 C00R 65.5(2) . . ?
C00M Fe1 C00T 39.8(2) . . ?
C00M Fe1 C01X 65.8(2) . . ?
C00R Fe1 P1 95.77(15) . . ?
C00R Fe1 P2 139.07(17) . . ?
C00R Fe1 C00L 65.6(2) . . ?
C00R Fe1 C00T 39.2(2) . . ?
C00R Fe1 C01X 39.0(2) . . ?
C00T Fe1 P1 109.63(16) . . ?
C00T Fe1 P2 102.29(18) . . ?
C00T Fe1 C00L 66.8(2) . . ?
C00T Fe1 C01X 66.3(2) . . ?
C01X Fe1 P1 116.16(16) . . ?
C01X Fe1 P2 158.32(17) . . ?
P3 Fe2 P4 84.42(6) . . ?
N2 Fe2 P3 92.24(15) . . ?
N2 Fe2 P4 86.91(17) . . ?
N2 Fe2 C020 156.1(2) . . ?
N2 Fe2 C031 91.0(3) . . ?
N2 Fe2 C037 130.1(3) . . ?
N2 Fe2 C03C 93.8(2) . . ?
N2 Fe2 C03I 121.7(2) . . ?
C020 Fe2 P3 102.2(2) . . ?
C020 Fe2 P4 113.14(19) . . ?
C020 Fe2 C03I 39.1(3) . . ?
C031 Fe2 P3 120.9(3) . . ?
C031 Fe2 P4 154.7(3) . . ?
C031 Fe2 C020 65.3(3) . . ?
C031 Fe2 C03I 38.4(3) . . ?
C037 Fe2 P3 137.7(2) . . ?
C037 Fe2 P4 96.3(2) . . ?
C037 Fe2 C020 38.9(3) . . ?
C037 Fe2 C031 66.2(3) . . ?
C037 Fe2 C03C 40.4(3) . . ?
C037 Fe2 C03I 65.6(3) . . ?
C03C Fe2 P3 159.5(3) . . ?
C03C Fe2 P4 115.4(3) . . ?
C03C Fe2 C020 66.4(3) . . ?
C03C Fe2 C031 39.5(4) . . ?
C03C Fe2 C03I 65.8(4) . . ?
C03I Fe2 P3 94.5(3) . . ?
C03I Fe2 P4 151.40(19) . . ?
C4 P1 Fe1 121.8(2) . . ?
C4 P1 C02J 99.5(3) . . ?
C4 P1 C02P 101.9(2) . . ?
C02J P1 Fe1 120.81(17) . . ?
C02J P1 C02P 104.3(3) . . ?
C02P P1 Fe1 105.94(18) . . ?
C00P P2 Fe1 116.93(19) . . ?
C00P P2 C01G 98.9(3) . . ?
C00P P2 C02A 104.8(3) . . ?
C01G P2 Fe1 121.1(2) . . ?
C01G P2 C02A 102.2(3) . . ?
C02A P2 Fe1 110.7(2) . . ?
C010 P3 Fe2 120.7(2) . . ?
C010 P3 C030 104.2(3) . . ?
C01J P3 Fe2 117.46(19) . . ?
C01J P3 C010 99.2(3) . . ?
C01J P3 C030 104.2(3) . . ?
C030 P3 Fe2 109.2(2) . . ?
F00B P007 F00D 178.8(2) . . ?
F00C P007 F00B 90.6(2) . . ?
F00C P007 F00D 88.5(2) . . ?
F00C P007 F00F 88.5(3) . . ?
F00F P007 F00B 90.0(2) . . ?
F00F P007 F00D 89.2(2) . . ?
F00H P007 F00B 90.6(3) . . ?
F00H P007 F00C 90.9(4) . . ?
F00H P007 F00D 90.2(3) . . ?
F00H P007 F00F 179.2(3) . . ?
F00H P007 F00O 91.4(4) . . ?
F00O P007 F00B 90.2(3) . . ?
F00O P007 F00C 177.5(3) . . ?
F00O P007 F00D 90.7(3) . . ?
F00O P007 F00F 89.2(3) . . ?
C00V P4 Fe2 121.3(2) . . ?
C025 P4 Fe2 119.3(2) . . ?
C025 P4 C00V 101.2(3) . . ?
C025 P4 C028 105.6(3) . . ?
C028 P4 Fe2 104.2(2) . . ?
C028 P4 C00V 103.5(3) . . ?
F018 P09 F2 134.9(9) . . ?
F018 P09 F5 128.4(8) . . ?
F018 P09 F10 73.1(7) . . ?
F01Y P09 F018 85.8(4) . . ?
F01Y P09 F2 133.3(9) . . ?
F01Y P09 F5 112.4(9) . . ?
F01Y P09 F10 79.4(7) . . ?
F027 P09 F018 82.0(5) . . ?
F027 P09 F01Y 86.7(5) . . ?
F027 P09 F036 93.2(6) . . ?
F027 P09 F2 79.5(8) . . ?
F027 P09 F5 143.3(7) . . ?
F027 P09 F10 152.2(7) . . ?
F032 P09 F018 82.6(11) . . ?
F032 P09 F01Y 88.4(8) . . ?
F032 P09 F027 164.2(11) . . ?
F032 P09 F036 90.0(9) . . ?
F032 P09 F03N 100.0(12) . . ?
F036 P09 F018 87.9(4) . . ?
F036 P09 F01Y 173.6(5) . . ?
F03N P09 F018 170.6(6) . . ?
F03N P09 F01Y 85.2(6) . . ?
F03N P09 F027 94.6(8) . . ?
F03N P09 F036 101.1(7) . . ?
F2 P09 F5 64.5(9) . . ?
F10 P09 F2 127.2(10) . . ?
F10 P09 F5 64.4(7) . . ?
C2 N2 Fe2 177.0(5) . . ?
C01F C00I H00I 119.3 . . ?
C01F C00I C01Q 121.3(6) . . ?
C01Q C00I H00I 119.3 . . ?
C01A N6 Ru1 120.5(4) . . ?
C01K N6 Ru1 123.1(4) . . ?
C01K N6 C01A 116.3(5) . . ?
C1 N1 Fe1 176.2(4) . . ?
C00M C00L Fe1 69.3(3) . . ?
C00M C00L C019 127.9(6) . . ?
C00M C00L C01X 107.4(5) . . ?
C019 C00L Fe1 127.3(4) . . ?
C01X C00L Fe1 71.1(3) . . ?
C01X C00L C019 124.6(6) . . ?
Fe1 C00M H00M 124.3 . . ?
C00L C00M Fe1 71.3(3) . . ?
C00L C00M H00M 125.4 . . ?
C00L C00M C00T 109.3(5) . . ?
C00T C00M Fe1 70.7(3) . . ?
C00T C00M H00M 125.4 . . ?
N1 C1 Ru1 179.0(5) . . ?
C015 C00P P2 120.0(5) . . ?
C016 C00P P2 122.2(5) . . ?
C016 C00P C015 117.7(6) . . ?
C01Q N5 Ru1 121.4(4) . . ?
C02L N5 Ru1 122.5(4) . . ?
C02L N5 C01Q 116.1(5) . . ?
Fe1 C00R H00R 124.3 . . ?
C00T C00R Fe1 70.6(3) . . ?
C00T C00R H00R 124.8 . . ?
C00T C00R C01X 110.5(5) . . ?
C01X C00R Fe1 71.9(3) . . ?
C01X C00R H00R 124.8 . . ?
N2 C2 Ru1 177.7(5) . . ?
C00M C00T Fe1 69.5(3) . . ?
C00M C00T C02D 128.0(6) . . ?
C00R C00T Fe1 70.2(3) . . ?
C00R C00T C00M 105.9(5) . . ?
C00R C00T C02D 125.3(5) . . ?
C02D C00T Fe1 132.8(4) . . ?
C00W C00U C01L 123.7(5) . . ?
C01E C00U C00W 115.5(5) . . ?
C01E C00U C01L 120.8(5) . . ?
C00X C00V P4 122.2(4) . . ?
C00X C00V C02M 118.9(6) . . ?
C02M C00V P4 118.8(5) . . ?
C00U C00W H00W 119.7 . . ?
C01A C00W C00U 120.7(5) . . ?
C01A C00W H00W 119.7 . . ?
C00V C00X H00X 119.8 . . ?
C00V C00X C01O 120.5(6) . . ?
C01O C00X H00X 119.8 . . ?
C02T N4 Ru1 120.3(4) . . ?
C03K N4 Ru1 124.0(5) . . ?
C03K N4 C02T 115.5(6) . . ?
C01G C00Z H00Z 120.0 . . ?
C01M C00Z H00Z 120.0 . . ?
C01M C00Z C01G 120.0(5) . . ?
C01U C010 P3 119.7(6) . . ?
C01W C010 P3 121.1(5) . . ?
C01W C010 C01U 119.1(6) . . ?
C01G C011 H011 120.0 . . ?
C01G C011 C01N 120.1(5) . . ?
C01N C011 H011 120.0 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C020 C012 H01A 109.5 . . ?
C020 C012 H01B 109.5 . . ?
C020 C012 H01C 109.5 . . ?
C01D C013 H013 119.2 . . ?
C01D C013 C01J 121.5(6) . . ?
C01J C013 H013 119.2 . . ?
C01B C4 P1 120.7(5) . . ?
C01B C4 C01C 119.4(6) . . ?
C01C C4 P1 119.8(4) . . ?
C00P C015 H015 119.6 . . ?
C017 C015 C00P 120.8(6) . . ?
C017 C015 H015 119.6 . . ?
C00P C016 H016 119.7 . . ?
C022 C016 C00P 120.5(6) . . ?
C022 C016 H016 119.7 . . ?
C015 C017 H017 119.6 . . ?
C03A C017 C015 120.8(7) . . ?
C03A C017 H017 119.6 . . ?
C00L C019 H01D 109.5 . . ?
C00L C019 H01E 109.5 . . ?
C00L C019 H01F 109.5 . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
N6 C01A C00W 123.2(5) . . ?
N6 C01A H01G 118.4 . . ?
C00W C01A H01G 118.4 . . ?
C4 C01B H01H 119.8 . . ?
C02N C01B C4 120.5(7) . . ?
C02N C01B H01H 119.8 . . ?
C4 C01C H01I 120.4 . . ?
C4 C01C C026 119.2(6) . . ?
C026 C01C H01I 120.4 . . ?
C013 C01D H01J 120.0 . . ?
C02B C01D C013 120.0(6) . . ?
C02B C01D H01J 120.0 . . ?
C00U C01E H01K 119.4 . . ?
C00U C01E C01K 121.3(5) . . ?
C01K C01E H01K 119.4 . . ?
C00I C01F C01V 116.1(6) . . ?
C00I C01F C03B 121.1(6) . . ?
C01V C01F C03B 122.8(6) . . ?
C00Z C01G P2 119.3(4) . . ?
C011 C01G P2 121.2(4) . . ?
C011 C01G C00Z 119.4(5) . . ?
C01P C01H H01L 120.5 . . ?
C02V C01H H01L 120.5 . . ?
C02V C01H C01P 119.1(7) . . ?
C02E N3 Ru1 123.0(4) . . ?
C02E N3 C02S 115.5(5) . . ?
C02S N3 Ru1 121.4(4) . . ?
C013 C01J P3 121.0(4) . . ?
C013 C01J C02Z 117.8(6) . . ?
C02Z C01J P3 121.0(5) . . ?
N6 C01K C01E 123.0(5) . . ?
N6 C01K H01M 118.5 . . ?
C01E C01K H01M 118.5 . . ?
C00U C01L H01N 106.8 . . ?
C00U C01L C02U 109.3(5) . . ?
C02U C01L H01N 106.8 . . ?
C03H C01L C00U 114.0(5) . . ?
C03H C01L H01N 106.8 . . ?
C03H C01L C02U 112.7(8) . . ?
C00Z C01M H01O 120.1 . . ?
C00Z C01M C02F 119.9(6) . . ?
C02F C01M H01O 120.1 . . ?
C011 C01N H01P 119.9 . . ?
C02F C01N C011 120.1(6) . . ?
C02F C01N H01P 119.9 . . ?
C00X C01O H01Q 120.0 . . ?
C02I C01O C00X 120.0(6) . . ?
C02I C01O H01Q 120.0 . . ?
C01H C01P H01R 119.4 . . ?
C02J C01P C01H 121.1(6) . . ?
C02J C01P H01R 119.4 . . ?
C00I C01Q H01S 118.9 . . ?
N5 C01Q C00I 122.2(6) . . ?
N5 C01Q H01S 118.9 . . ?
C01Z C01R C01T 122.9(6) . . ?
C02R C01R C01T 121.3(6) . . ?
C02R C01R C01Z 115.8(5) . . ?
C025 C01S H01T 119.2 . . ?
C025 C01S C02G 121.5(6) . . ?
C02G C01S H01T 119.2 . . ?
C01R C01T H01U 104.4 . . ?
C03J C01T C01R 116.0(7) . . ?
C03J C01T H01U 104.4 . . ?
C03J C01T C3 113.3(9) . . ?
C3 C01T C01R 113.0(7) . . ?
C3 C01T H01U 104.4 . . ?
C010 C01U H01V 120.8 . . ?
C010 C01U C02C 118.4(8) . . ?
C02C C01U H01V 120.8 . . ?
C01F C01V H01W 119.7 . . ?
C02L C01V C01F 120.7(6) . . ?
C02L C01V H01W 119.7 . . ?
C010 C01W H01X 119.2 . . ?
C010 C01W C029 121.5(7) . . ?
C029 C01W H01X 119.2 . . ?
C00L C01X Fe1 69.6(3) . . ?
C00L C01X C023 126.5(5) . . ?
C00R C01X Fe1 69.2(3) . . ?
C00R C01X C00L 106.9(5) . . ?
C00R C01X C023 126.3(5) . . ?
C023 C01X Fe1 131.0(4) . . ?
C01R C01Z H01Z 119.8 . . ?
C02E C01Z C01R 120.4(5) . . ?
C02E C01Z H01Z 119.8 . . ?
C012 C020 Fe2 134.3(5) . . ?
C037 C020 Fe2 69.2(3) . . ?
C037 C020 C012 126.9(6) . . ?
C037 C020 C03I 107.9(7) . . ?
C03I C020 Fe2 70.8(4) . . ?
C03I C020 C012 124.2(7) . . ?
C02G C021 H021 121.2 . . ?
C02G C021 C02H 117.6(7) . . ?
C02H C021 H021 121.2 . . ?
C016 C022 H022 120.0 . . ?
C03A C022 C016 120.0(7) . . ?
C03A C022 H022 120.0 . . ?
C01X C023 H02A 109.5 . . ?
C01X C023 H02B 109.5 . . ?
C01X C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C03C C024 H02D 109.5 . . ?
C03C C024 H02E 109.5 . . ?
C03C C024 H02F 109.5 . . ?
C01S C025 P4 124.3(5) . . ?
C01S C025 C033 117.2(6) . . ?
C033 C025 P4 118.5(5) . . ?
C01C C026 H026 119.9 . . ?
C038 C026 C01C 120.3(7) . . ?
C038 C026 H026 119.9 . . ?
P4 C028 H02G 110.0 . . ?
P4 C028 H02H 110.0 . . ?
H02G C028 H02H 108.3 . . ?
C030 C028 P4 108.6(4) . . ?
C030 C028 H02G 110.0 . . ?
C030 C028 H02H 110.0 . . ?
C01W C029 H029 120.5 . . ?
C02X C029 C01W 119.0(8) . . ?
C02X C029 H029 120.5 . . ?
P2 C02A H02I 109.6 . . ?
P2 C02A H02J 109.6 . . ?
H02I C02A H02J 108.1 . . ?
C02P C02A P2 110.1(4) . . ?
C02P C02A H02I 109.6 . . ?
C02P C02A H02J 109.6 . . ?
C01D C02B H02K 120.1 . . ?
C01D C02B C02K 119.9(6) . . ?
C02K C02B H02K 120.1 . . ?
C01U C02C H02L 119.1 . . ?
C02X C02C C01U 121.7(7) . . ?
C02X C02C H02L 119.1 . . ?
C00T C02D H02M 109.5 . . ?
C00T C02D H02N 109.5 . . ?
C00T C02D H02O 109.5 . . ?
H02M C02D H02N 109.5 . . ?
H02M C02D H02O 109.5 . . ?
H02N C02D H02O 109.5 . . ?
N3 C02E C01Z 124.1(5) . . ?
N3 C02E H02P 118.0 . . ?
C01Z C02E H02P 118.0 . . ?
C01M C02F H02Q 119.7 . . ?
C01N C02F C01M 120.5(6) . . ?
C01N C02F H02Q 119.7 . . ?
C01S C02G H02R 119.5 . . ?
C021 C02G C01S 121.1(6) . . ?
C021 C02G H02R 119.5 . . ?
C021 C02H H02S 119.3 . . ?
C033 C02H C021 121.4(8) . . ?
C033 C02H H02S 119.3 . . ?
C01O C02I H02T 120.0 . . ?
C03F C02I C01O 119.9(6) . . ?
C03F C02I H02T 120.0 . . ?
C01P C02J P1 119.5(4) . . ?
C01P C02J C02O 118.3(5) . . ?
C02O C02J P1 122.3(4) . . ?
C02B C02K H02U 119.9 . . ?
C02B C02K C02Z 120.2(6) . . ?
C02Z C02K H02U 119.9 . . ?
N5 C02L C01V 123.7(6) . . ?
N5 C02L H02V 118.1 . . ?
C01V C02L H02V 118.1 . . ?
C00V C02M H02W 120.2 . . ?
C03F C02M C00V 119.7(6) . . ?
C03F C02M H02W 120.2 . . ?
C01B C02N H02X 119.6 . . ?
C01B C02N C038 120.8(7) . . ?
C038 C02N H02X 119.6 . . ?
C02J C02O H02Y 119.4 . . ?
C02Q C02O C02J 121.2(7) . . ?
C02Q C02O H02Y 119.4 . . ?
P1 C02P H02Z 109.8 . . ?
P1 C02P H 109.8 . . ?
C02A C02P P1 109.4(4) . . ?
C02A C02P H02Z 109.8 . . ?
C02A C02P H 109.8 . . ?
H02Z C02P H 108.2 . . ?
C02O C02Q H02 120.4 . . ?
C02O C02Q C02V 119.2(7) . . ?
C02V C02Q H02 120.4 . . ?
C01R C02R H1 119.5 . . ?
C02S C02R C01R 120.9(5) . . ?
C02S C02R H1 119.5 . . ?
N3 C02S C02R 123.2(5) . . ?
N3 C02S H2 118.4 . . ?
C02R C02S H2 118.4 . . ?
N4 C02T H3 118.1 . . ?
N4 C02T C02Y 123.8(6) . . ?
C02Y C02T H3 118.1 . . ?
C01L C02U H4 109.5 . . ?
C01L C02U HA 109.5 . . ?
C01L C02U HB 109.5 . . ?
H4 C02U HA 109.5 . . ?
H4 C02U HB 109.5 . . ?
HA C02U HB 109.5 . . ?
C01H C02V C02Q 121.1(7) . . ?
C01H C02V H5 119.4 . . ?
C02Q C02V H5 119.4 . . ?
H6 C02W HC 109.5 . . ?
H6 C02W HD 109.5 . . ?
HC C02W HD 109.5 . . ?
C03B C02W H6 109.5 . . ?
C03B C02W HC 109.5 . . ?
C03B C02W HD 109.5 . . ?
C029 C02X H7 119.9 . . ?
C02C C02X C029 120.2(7) . . ?
C02C C02X H7 119.9 . . ?
C02T C02Y H8 119.5 . . ?
C035 C02Y C02T 120.9(7) . . ?
C035 C02Y H8 119.5 . . ?
C01J C02Z H9 119.7 . . ?
C02K C02Z C01J 120.6(6) . . ?
C02K C02Z H9 119.7 . . ?
P3 C030 H03A 109.4 . . ?
P3 C030 H03B 109.4 . . ?
C028 C030 P3 111.2(4) . . ?
C028 C030 H03A 109.4 . . ?
C028 C030 H03B 109.4 . . ?
H03A C030 H03B 108.0 . . ?
C03C C031 Fe2 69.5(5) . . ?
C03C C031 C03D 129.0(9) . . ?
C03D C031 Fe2 128.6(5) . . ?
C03I C031 Fe2 71.7(4) . . ?
C03I C031 C03C 109.2(7) . . ?
C03I C031 C03D 121.7(9) . . ?
C025 C033 H033 119.5 . . ?
C02H C033 C025 121.0(8) . . ?
C02H C033 H033 119.5 . . ?
H03C C034 H03D 109.5 . . ?
H03C C034 H03E 109.5 . . ?
H03D C034 H03E 109.5 . . ?
C03B C034 H03C 109.5 . . ?
C03B C034 H03D 109.5 . . ?
C03B C034 H03E 109.5 . . ?
C02Y C035 C039 115.6(7) . . ?
C02Y C035 C03M 120.0(8) . . ?
C039 C035 C03M 124.4(8) . . ?
Fe2 C037 H037 124.0 . . ?
C020 C037 Fe2 71.8(4) . . ?
C020 C037 H037 125.9 . . ?
C020 C037 C03C 108.2(7) . . ?
C03C C037 Fe2 69.8(4) . . ?
C03C C037 H037 125.9 . . ?
C026 C038 C02N 119.8(7) . . ?
C026 C038 H038 120.1 . . ?
C02N C038 H038 120.1 . . ?
C035 C039 H039 119.2 . . ?
C035 C039 C03K 121.6(7) . . ?
C03K C039 H039 119.2 . . ?
C017 C03A C022 120.1(6) . . ?
C017 C03A H03F 119.9 . . ?
C022 C03A H03F 119.9 . . ?
C01F C03B C02W 108.4(6) . . ?
C01F C03B H03G 107.2 . . ?
C02W C03B H03G 107.2 . . ?
C034 C03B C01F 114.4(6) . . ?
C034 C03B C02W 112.0(6) . . ?
C034 C03B H03G 107.2 . . ?
C024 C03C Fe2 125.8(6) . . ?
C031 C03C Fe2 71.0(4) . . ?
C031 C03C C024 129.3(9) . . ?
C031 C03C C037 106.5(8) . . ?
C037 C03C Fe2 69.7(4) . . ?
C037 C03C C024 124.2(10) . . ?
C031 C03D H03H 109.5 . . ?
C031 C03D H03I 109.5 . . ?
C031 C03D H03J 109.5 . . ?
H03H C03D H03I 109.5 . . ?
H03H C03D H03J 109.5 . . ?
H03I C03D H03J 109.5 . . ?
H03K C03E H03L 109.5 . . ?
H03K C03E H03M 109.5 . . ?
H03L C03E H03M 109.5 . . ?
C03M C03E H03K 109.5 . . ?
C03M C03E H03L 109.5 . . ?
C03M C03E H03M 109.5 . . ?
C02I C03F C02M 120.9(6) . . ?
C02I C03F H03N 119.5 . . ?
C02M C03F H03N 119.5 . . ?
H03O C03G H03P 109.5 . . ?
H03O C03G H03Q 109.5 . . ?
H03P C03G H03Q 109.5 . . ?
C03M C03G H03O 109.5 . . ?
C03M C03G H03P 109.5 . . ?
C03M C03G H03Q 109.5 . . ?
C01L C03H H03R 109.5 . . ?
C01L C03H H03S 109.5 . . ?
C01L C03H H03T 109.5 . . ?
H03R C03H H03S 109.5 . . ?
H03R C03H H03T 109.5 . . ?
H03S C03H H03T 109.5 . . ?
Fe2 C03I H03U 125.6 . . ?
C020 C03I Fe2 70.1(4) . . ?
C020 C03I H03U 125.9 . . ?
C031 C03I Fe2 70.0(5) . . ?
C031 C03I C020 108.2(8) . . ?
C031 C03I H03U 125.9 . . ?
C01T C03J H03V 109.5 . . ?
C01T C03J H03W 109.5 . . ?
C01T C03J H03X 109.5 . . ?
H03V C03J H03W 109.5 . . ?
H03V C03J H03X 109.5 . . ?
H03W C03J H03X 109.5 . . ?
N4 C03K C039 122.4(8) . . ?
N4 C03K H03Y 118.8 . . ?
C039 C03K H03Y 118.8 . . ?
C035 C03M H03Z 104.3 . . ?
C03E C03M C035 110.4(8) . . ?
C03E C03M H03Z 104.3 . . ?
C03G C03M C035 113.6(9) . . ?
C03G C03M C03E 118.4(10) . . ?
C03G C03M H03Z 104.3 . . ?
C01T C3 H3A 109.5 . . ?
C01T C3 H3B 109.5 . . ?
C01T C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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 N6 C01A C00W 176.5(4) . . . . ?
Ru1 N6 C01K C01E -175.3(4) . . . . ?
Ru1 N5 C01Q C00I 179.4(5) . . . . ?
Ru1 N5 C02L C01V -178.7(5) . . . . ?
Ru1 N4 C02T C02Y -171.9(5) . . . . ?
Ru1 N4 C03K C039 174.5(8) . . . . ?
Ru1 N3 C02E C01Z -175.4(5) . . . . ?
Ru1 N3 C02S C02R 177.6(5) . . . . ?
Fe1 P1 C4 C01B 175.0(4) . . . . ?
Fe1 P1 C4 C01C -7.5(5) . . . . ?
Fe1 P1 C02J C01P -68.9(5) . . . . ?
Fe1 P1 C02J C02O 112.7(5) . . . . ?
Fe1 P1 C02P C02A -48.1(4) . . . . ?
Fe1 P2 C00P C015 95.0(5) . . . . ?
Fe1 P2 C00P C016 -80.7(5) . . . . ?
Fe1 P2 C01G C00Z 169.3(4) . . . . ?
Fe1 P2 C01G C011 -14.2(6) . . . . ?
Fe1 P2 C02A C02P -7.5(4) . . . . ?
Fe1 C00L C00M C00T 60.7(4) . . . . ?
Fe1 C00L C01X C00R -59.3(4) . . . . ?
Fe1 C00L C01X C023 126.6(6) . . . . ?
Fe1 C00M C00T C00R 61.2(4) . . . . ?
Fe1 C00M C00T C02D -129.0(6) . . . . ?
Fe1 C00R C00T C00M -60.7(4) . . . . ?
Fe1 C00R C00T C02D 129.1(5) . . . . ?
Fe1 C00R C01X C00L 59.6(4) . . . . ?
Fe1 C00R C01X C023 -126.3(6) . . . . ?
Fe2 P3 C010 C01U 4.6(6) . . . . ?
Fe2 P3 C010 C01W -178.3(5) . . . . ?
Fe2 P3 C01J C013 79.6(5) . . . . ?
Fe2 P3 C01J C02Z -95.3(5) . . . . ?
Fe2 P3 C030 C028 1.9(4) . . . . ?
Fe2 P4 C00V C00X -134.5(5) . . . . ?
Fe2 P4 C00V C02M 43.0(5) . . . . ?
Fe2 P4 C025 C01S 109.8(6) . . . . ?
Fe2 P4 C025 C033 -69.0(9) . . . . ?
Fe2 P4 C028 C030 50.3(4) . . . . ?
Fe2 C020 C037 C03C -60.7(4) . . . . ?
Fe2 C020 C03I C031 59.8(5) . . . . ?
Fe2 C031 C03C C024 -121.2(8) . . . . ?
Fe2 C031 C03C C037 61.1(5) . . . . ?
Fe2 C031 C03I C020 -59.9(4) . . . . ?
Fe2 C037 C03C C024 120.2(8) . . . . ?
Fe2 C037 C03C C031 -61.9(5) . . . . ?
P1 C4 C01B C02N 177.7(5) . . . . ?
P1 C4 C01C C026 -177.7(5) . . . . ?
P1 C02J C02O C02Q 179.9(6) . . . . ?
P2 C00P C015 C017 -174.0(5) . . . . ?
P2 C00P C016 C022 175.0(5) . . . . ?
P2 C02A C02P P1 34.5(5) . . . . ?
P3 C010 C01U C02C 175.8(5) . . . . ?
P3 C010 C01W C029 -174.9(6) . . . . ?
P3 C01J C02Z C02K 173.6(6) . . . . ?
P4 C00V C00X C01O 174.2(5) . . . . ?
P4 C00V C02M C03F -175.5(4) . . . . ?
P4 C025 C033 C02H 177.8(12) . . . . ?
P4 C028 C030 P3 -32.9(5) . . . . ?
C00I C01F C01V C02L -0.6(10) . . . . ?
C00I C01F C03B C02W 74.0(9) . . . . ?
C00I C01F C03B C034 -160.2(7) . . . . ?
C00L C00M C00T Fe1 -61.1(4) . . . . ?
C00L C00M C00T C00R 0.1(6) . . . . ?
C00L C00M C00T C02D 170.0(5) . . . . ?
C00M C00L C01X Fe1 60.1(4) . . . . ?
C00M C00L C01X C00R 0.8(6) . . . . ?
C00M C00L C01X C023 -173.3(6) . . . . ?
C00P P2 C01G C00Z -61.7(5) . . . . ?
C00P P2 C01G C011 114.8(5) . . . . ?
C00P P2 C02A C02P -134.5(4) . . . . ?
C00P C015 C017 C03A -1.7(10) . . . . ?
C00P C016 C022 C03A -0.4(10) . . . . ?
C00T C00R C01X Fe1 -60.4(4) . . . . ?
C00T C00R C01X C00L -0.8(6) . . . . ?
C00T C00R C01X C023 173.3(6) . . . . ?
C00U C00W C01A N6 -1.1(9) . . . . ?
C00U C01E C01K N6 -1.3(8) . . . . ?
C00V P4 C025 C01S -114.4(6) . . . . ?
C00V P4 C025 C033 66.9(9) . . . . ?
C00V P4 C028 C030 -77.4(4) . . . . ?
C00V C00X C01O C02I 1.7(10) . . . . ?
C00V C02M C03F C02I 0.9(9) . . . . ?
C00W C00U C01E C01K -0.6(8) . . . . ?
C00W C00U C01L C02U 95.0(8) . . . . ?
C00W C00U C01L C03H -32.1(9) . . . . ?
C00X C00V C02M C03F 2.1(9) . . . . ?
C00X C01O C02I C03F 1.3(10) . . . . ?
N4 C02T C02Y C035 -1.4(12) . . . . ?
C00Z C01M C02F C01N -1.4(12) . . . . ?
C010 P3 C01J C013 -148.6(5) . . . . ?
C010 P3 C01J C02Z 36.6(6) . . . . ?
C010 P3 C030 C028 -128.3(4) . . . . ?
C010 C01U C02C C02X -0.1(10) . . . . ?
C010 C01W C029 C02X -1.6(11) . . . . ?
C011 C01N C02F C01M 1.1(11) . . . . ?
C012 C020 C037 Fe2 -130.5(7) . . . . ?
C012 C020 C037 C03C 168.8(6) . . . . ?
C012 C020 C03I Fe2 131.1(7) . . . . ?
C012 C020 C03I C031 -169.1(6) . . . . ?
C013 C01D C02B C02K -0.7(11) . . . . ?
C013 C01J C02Z C02K -1.4(10) . . . . ?
C4 P1 C02J C01P 67.3(5) . . . . ?
C4 P1 C02J C02O -111.2(5) . . . . ?
C4 P1 C02P C02A -176.4(4) . . . . ?
C4 C01B C02N C038 -0.5(11) . . . . ?
C4 C01C C026 C038 0.5(10) . . . . ?
C015 C00P C016 C022 -0.8(9) . . . . ?
C015 C017 C03A C022 0.4(10) . . . . ?
C016 C00P C015 C017 1.9(9) . . . . ?
C016 C022 C03A C017 0.7(10) . . . . ?
C019 C00L C00M Fe1 121.8(6) . . . . ?
C019 C00L C00M C00T -177.5(5) . . . . ?
C019 C00L C01X Fe1 -122.8(5) . . . . ?
C019 C00L C01X C00R 177.8(5) . . . . ?
C019 C00L C01X C023 3.8(9) . . . . ?
C01A N6 C01K C01E 1.9(7) . . . . ?
C01B C4 C01C C026 -0.2(8) . . . . ?
C01B C02N C038 C026 0.8(11) . . . . ?
C01C C4 C01B C02N 0.2(9) . . . . ?
C01C C026 C038 C02N -0.8(11) . . . . ?
C01D C013 C01J P3 -174.2(5) . . . . ?
C01D C013 C01J C02Z 0.8(9) . . . . ?
C01D C02B C02K C02Z 0.1(12) . . . . ?
C01E C00U C00W C01A 1.7(8) . . . . ?
C01E C00U C01L C02U -84.0(8) . . . . ?
C01E C00U C01L C03H 148.9(7) . . . . ?
C01F C00I C01Q N5 -1.1(10) . . . . ?
C01F C01V C02L N5 -0.3(10) . . . . ?
C01G P2 C00P C015 -36.8(5) . . . . ?
C01G P2 C00P C016 147.5(5) . . . . ?
C01G P2 C02A C02P 122.8(4) . . . . ?
C01G C00Z C01M C02F 0.6(11) . . . . ?
C01G C011 C01N C02F -0.1(10) . . . . ?
C01H C01P C02J P1 -178.6(5) . . . . ?
C01H C01P C02J C02O -0.1(9) . . . . ?
C01J P3 C010 C01U -125.2(5) . . . . ?
C01J P3 C010 C01W 52.0(6) . . . . ?
C01J P3 C030 C028 128.1(4) . . . . ?
C01J C013 C01D C02B 0.2(10) . . . . ?
C01K N6 C01A C00W -0.7(8) . . . . ?
C01L C00U C00W C01A -177.3(5) . . . . ?
C01L C00U C01E C01K 178.5(5) . . . . ?
C01M C00Z C01G P2 177.1(5) . . . . ?
C01M C00Z C01G C011 0.4(9) . . . . ?
C01N C011 C01G P2 -177.2(5) . . . . ?
C01N C011 C01G C00Z -0.7(9) . . . . ?
C01O C02I C03F C02M -2.6(10) . . . . ?
C01P C01H C02V C02Q 0.9(13) . . . . ?
C01P C02J C02O C02Q 1.4(9) . . . . ?
C01Q C00I C01F C01V 1.3(10) . . . . ?
C01Q C00I C01F C03B -177.4(6) . . . . ?
C01Q N5 C02L C01V 0.6(9) . . . . ?
C01R C01Z C02E N3 -2.6(9) . . . . ?
C01R C02R C02S N3 -1.7(11) . . . . ?
C01S C025 C033 C02H -1.1(18) . . . . ?
C01T C01R C01Z C02E -178.1(7) . . . . ?
C01T C01R C02R C02S -179.9(7) . . . . ?
C01U C010 C01W C029 2.3(10) . . . . ?
C01U C02C C02X C029 0.8(12) . . . . ?
C01V C01F C03B C02W -104.6(9) . . . . ?
C01V C01F C03B C034 21.2(10) . . . . ?
C01W C010 C01U C02C -1.5(9) . . . . ?
C01W C029 C02X C02C 0.0(12) . . . . ?
C01X C00L C00M Fe1 -61.2(4) . . . . ?
C01X C00L C00M C00T -0.5(6) . . . . ?
C01X C00R C00T Fe1 61.1(4) . . . . ?
C01X C00R C00T C00M 0.4(6) . . . . ?
C01X C00R C00T C02D -169.8(5) . . . . ?
C01Z C01R C01T C03J -5.0(13) . . . . ?
C01Z C01R C01T C3 -138.0(10) . . . . ?
C01Z C01R C02R C02S 1.1(10) . . . . ?
C020 C037 C03C Fe2 62.0(5) . . . . ?
C020 C037 C03C C024 -177.8(7) . . . . ?
C020 C037 C03C C031 0.1(7) . . . . ?
C021 C02H C033 C025 3(2) . . . . ?
C025 P4 C00V C00X 90.8(5) . . . . ?
C025 P4 C00V C02M -91.7(5) . . . . ?
C025 P4 C028 C030 176.7(4) . . . . ?
C025 C01S C02G C021 -0.9(11) . . . . ?
C028 P4 C00V C00X -18.4(6) . . . . ?
C028 P4 C00V C02M 159.2(5) . . . . ?
C028 P4 C025 C01S -6.8(7) . . . . ?
C028 P4 C025 C033 174.4(8) . . . . ?
C02A P2 C00P C015 -141.9(5) . . . . ?
C02A P2 C00P C016 42.3(5) . . . . ?
C02A P2 C01G C00Z 45.7(5) . . . . ?
C02A P2 C01G C011 -137.8(5) . . . . ?
C02B C02K C02Z C01J 0.9(12) . . . . ?
C02E N3 C02S C02R 0.2(9) . . . . ?
C02G C01S C025 P4 -178.9(5) . . . . ?
C02G C01S C025 C033 -0.1(12) . . . . ?
C02G C021 C02H C033 -4(2) . . . . ?
C02H C021 C02G C01S 3.0(14) . . . . ?
C02J P1 C4 C01B 39.4(5) . . . . ?
C02J P1 C4 C01C -143.1(4) . . . . ?
C02J P1 C02P C02A 80.4(4) . . . . ?
C02J C02O C02Q C02V -1.6(11) . . . . ?
C02L N5 C01Q C00I 0.1(9) . . . . ?
C02M C00V C00X C01O -3.4(9) . . . . ?
C02O C02Q C02V C01H 0.5(13) . . . . ?
C02P P1 C4 C01B -67.5(5) . . . . ?
C02P P1 C4 C01C 110.0(5) . . . . ?
C02P P1 C02J C01P 172.3(5) . . . . ?
C02P P1 C02J C02O -6.2(5) . . . . ?
C02R C01R C01T C03J 176.0(9) . . . . ?
C02R C01R C01T C3 42.9(12) . . . . ?
C02R C01R C01Z C02E 1.0(9) . . . . ?
C02S N3 C02E C01Z 2.0(9) . . . . ?
C02T N4 C03K C039 0.3(13) . . . . ?
C02T C02Y C035 C039 -2.6(13) . . . . ?
C02T C02Y C035 C03M 175.7(8) . . . . ?
C02V C01H C01P C02J -1.1(11) . . . . ?
C02Y C035 C039 C03K 5.3(16) . . . . ?
C02Y C035 C03M C03E -86.2(11) . . . . ?
C02Y C035 C03M C03G 138.1(11) . . . . ?
C030 P3 C010 C01U 127.6(5) . . . . ?
C030 P3 C010 C01W -55.3(6) . . . . ?
C030 P3 C01J C013 -41.3(6) . . . . ?
C030 P3 C01J C02Z 143.8(5) . . . . ?
C035 C039 C03K N4 -4.4(18) . . . . ?
C037 C020 C03I Fe2 -59.5(4) . . . . ?
C037 C020 C03I C031 0.3(7) . . . . ?
C039 C035 C03M C03E 91.9(12) . . . . ?
C039 C035 C03M C03G -43.8(16) . . . . ?
C03B C01F C01V C02L 178.1(6) . . . . ?
C03C C031 C03I Fe2 59.6(5) . . . . ?
C03C C031 C03I C020 -0.3(8) . . . . ?
C03D C031 C03C Fe2 123.7(8) . . . . ?
C03D C031 C03C C024 2.5(13) . . . . ?
C03D C031 C03C C037 -175.2(7) . . . . ?
C03D C031 C03I Fe2 -124.6(7) . . . . ?
C03D C031 C03I C020 175.5(6) . . . . ?
C03I C020 C037 Fe2 60.5(4) . . . . ?
C03I C020 C037 C03C -0.2(7) . . . . ?
C03I C031 C03C Fe2 -60.9(5) . . . . ?
C03I C031 C03C C024 177.9(7) . . . . ?
C03I C031 C03C C037 0.1(8) . . . . ?
C03K N4 C02T C02Y 2.6(10) . . . . ?
C03M C035 C039 C03K -172.8(10) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.269 0.974 0.136 11 0 ' '
2 0.395 0.840 0.831 85 36 ' '
3 0.605 0.340 0.169 86 36 ' '
4 0.731 0.474 0.864 11 0 ' '

_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 1.760
_oxdiff_exptl_absorpt_empirical_full_min 0.610
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2226479'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C98 H106 Fe2 N6 P4 Ru, 3(C H2 Cl2), 4(F6 P), C4 H10 O'
_chemical_formula_sum            'C105 H122 Cl6 F24 Fe2 N6 O P8 Ru'
_chemical_formula_weight         2613.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P F Cl Ru Fe '
_chemical_oxdiff_usercomment     'C H N P F Cl Ru Fe '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.78350(10)
_cell_length_b                   16.41900(10)
_cell_length_c                   24.0034(2)
_cell_angle_alpha                74.0600(10)
_cell_angle_beta                 77.9060(10)
_cell_angle_gamma                76.9500(10)
_cell_volume                     5754.12(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50312
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      60.0470
_cell_measurement_theta_min      2.4740
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    4.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13170
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.088
_diffrn_reflns_theta_min         1.685
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     74.00 149.00   0.50    0.05    --   76.11  57.00  90.00  150
  2  ω    111.00 146.00   0.50    0.05    --   76.11  57.00 120.00   70
  3  ω     65.00 142.00   0.50    0.05    --   76.11  77.00  60.00  154
  4  ω     62.00 153.00   0.50    0.05    --   76.11  38.00 -30.00  182
  5  ω     85.00 110.00   0.50    0.05    --   76.11 141.00 125.00   50
  6  ω     79.00 150.00   0.50    0.05    --   76.11 125.00 -30.00  142
  7  ω     89.00 114.00   0.50    0.05    --   76.11 129.00 -46.00   50
  8  ω    119.00 150.00   0.50    0.05    --   76.11 125.00-180.00   62
  9  ω     33.00  73.00   0.50    0.05    --   -0.94  57.00 -90.00   80
 10  ω     28.00 111.00   0.50    0.05    --   76.11-129.00-120.00  166
 11  ω     29.00 118.00   0.50    0.05    --   76.11-141.00  67.00  178
 12  ω      3.00  39.00   0.50    0.05    --   -0.94 -99.00   0.00   72
 13  ω     -8.00  19.00   0.50    0.05    --   -0.94 -99.00-150.00   54
 14  ω     -8.00  34.00   0.50    0.05    --   -0.94 -99.00-180.00   84
 15  ω   -152.00 -89.00   0.50    0.05    --  -77.99 -99.00 -90.00  126
 16  ω    -95.00 -68.00   0.50    0.05    --  -77.99-141.00  67.00   54
 17  ω   -118.00 -86.00   0.50    0.05    --  -77.99-125.00 -60.00   64
 18  ω   -111.00 -86.00   0.50    0.05    --  -77.99-129.00-120.00   50
 19  ω    -62.00 -37.00   0.50    0.05    --  -77.99  38.00 -60.00   50
 20  ω    -36.00  -7.00   0.50    0.05    --  -77.99  77.00-150.00   58
 21  ω   -107.00 -15.00   0.50    0.05    --  -77.99  77.00 -30.00  184
 22  ω    -96.00  -8.00   0.50    0.05    --  -77.99  57.00 -30.00  176
 23  ω    -95.00  -8.00   0.50    0.05    --  -77.99  57.00 150.00  174
 24  ω   -107.00 -18.00   0.50    0.05    --  -77.99  77.00 150.00  178
 25  ω   -111.00 -79.00   0.50    0.05    --  -77.99 141.00 125.00   64
 26  ω   -115.00 -22.00   0.50    0.05    --  -77.99 129.00 -46.00  186
 27  ω    -72.00  28.00   0.50    0.05    --   -0.94 -77.00 -60.00  200
 28  ω    -74.00 -39.00   0.50    0.05    --   -0.94 -57.00-150.00   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      0.0853611000
_diffrn_orient_matrix_UB_12      0.0042619000
_diffrn_orient_matrix_UB_13      -0.0064257000
_diffrn_orient_matrix_UB_21      -0.0055144000
_diffrn_orient_matrix_UB_22      -0.0165960000
_diffrn_orient_matrix_UB_23      0.0583492000
_diffrn_orient_matrix_UB_31      0.0214937000
_diffrn_orient_matrix_UB_32      -0.0844978000
_diffrn_orient_matrix_UB_33      0.0025232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23085
_reflns_number_total             25572
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         25572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.028
_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)+(0.0568P)²+7.7302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          ?
_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:
 C03H(H03J), C03I(H03K), C03O(H03S), C03R(H03V)
2.b Secondary CH2 refined with riding coordinates:
 C01V(H01A,H01B), C01X(H01C,H01D), C02I(H02H,H02I), C02W(H02V,H02W), C03V(H3,
 H), C041(H04W,H04X), C042(H04M,H04N), C043(H04O,H04P), C046(H04Y,HG)
2.c Aromatic/amide H refined with riding coordinates:
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01R(H01R), C01S(H01S),
 C01W(H01W), C021(H021), C022(H022), C023(H023), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02K(H02K), C02L(H02L),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02U(H02U), C02Y(H02Y), C02Z(H02Z), C030(H030), C032(H032), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C038(H038), C039(H039),
 C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F),
 C03J(H03L), C03K(H03M), C03L(H03N), C03N(H03R), C03P(H03T), C03Q(H03U),
 C03S(H03W), C03T(H03X), C03U(H03Y), C03X(H03)
2.d Idealised Me refined as rotating group:
 C02T(H02J,H02M,H02T), C03G(H03G,H03H,H03I), C03M(H03O,H03P,H03Q), C03W(H03Z,
 HA,HB), C03Y(H1,HC,HD), C03Z(H2,HE,HF), C040(H04A,H04B,H04C), C044(H04Q,H04R,
 H04S), C045(H04D,H04E,H04F), C047(H04G,H04H,H04I), C048(H04T,H04U,H04V),
 C049(H04J,H04K,H04L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.23347(2) 0.71000(2) 0.73396(2) 0.01193(5) Uani 1 1 d . . . . .
Fe1 Fe 0.51770(2) 0.56626(2) 0.63002(2) 0.01221(7) Uani 1 1 d . . . . .
Fe2 Fe -0.07967(2) 0.77419(2) 0.83836(2) 0.01259(7) Uani 1 1 d . . . . .
P1 P 0.55249(4) 0.48350(4) 0.71739(2) 0.01411(11) Uani 1 1 d . . . . .
P2 P 0.60831(4) 0.64685(4) 0.64193(3) 0.01435(11) Uani 1 1 d . . . . .
P4 P -0.11381(4) 0.88015(4) 0.75947(2) 0.01385(11) Uani 1 1 d . . . . .
P3 P -0.07113(4) 0.88603(4) 0.87329(3) 0.01487(11) Uani 1 1 d . . . . .
Cl08 Cl 0.26865(5) 0.68381(5) 0.46441(3) 0.03411(15) Uani 1 1 d . . . . .
P009 P 0.55083(4) 0.74366(5) 0.84633(3) 0.02411(14) Uani 1 1 d . . . . .
P00A P 0.00141(5) 1.16596(4) 0.61348(3) 0.02714(15) Uani 1 1 d . . . . .
P00B P 0.50492(5) 0.79368(4) 0.39775(3) 0.02163(13) Uani 1 1 d . . . . .
Cl0C Cl 0.54872(5) 0.45555(5) 0.92109(3) 0.03776(17) Uani 1 1 d . . . . .
P00D P 0.07052(5) 0.37075(5) 0.90419(3) 0.02516(14) Uani 1 1 d . . . . .
Cl0E Cl -0.12710(5) 1.15977(5) 0.88380(4) 0.03879(17) Uani 1 1 d . . . . .
Cl0F Cl 0.14923(6) 0.56120(6) 0.51231(4) 0.0491(2) Uani 1 1 d . . . . .
Cl0G Cl 0.68015(6) 0.29969(6) 0.94275(5) 0.0538(2) Uani 1 1 d . . . . .
Cl00 Cl 0.05389(11) 1.15388(10) 0.82761(9) 0.1267(8) Uani 1 1 d . . . . .
F00I F 0.61107(11) 0.76455(12) 0.88444(7) 0.0320(4) Uani 1 1 d . . . . .
F00J F 0.61793(12) 0.77569(12) 0.78799(7) 0.0347(4) Uani 1 1 d . . . . .
F00K F 0.15688(11) 0.35189(12) 0.93404(8) 0.0356(4) Uani 1 1 d . . . . .
F00L F 0.01708(13) 1.06379(11) 0.62207(8) 0.0411(5) Uani 1 1 d . . . . .
F00M F 0.49223(12) 0.72296(13) 0.80690(9) 0.0398(4) Uani 1 1 d . . . . .
F00N F 0.02744(12) 0.30354(12) 0.95793(8) 0.0385(4) Uani 1 1 d . . . . .
F00O F 0.49487(13) 0.83803(13) 0.84017(10) 0.0477(5) Uani 1 1 d . . . . .
F00P F -0.10133(12) 1.17059(12) 0.61423(10) 0.0462(5) Uani 1 1 d . . . . .
F00Q F 0.56212(13) 0.69915(12) 0.40987(8) 0.0426(5) Uani 1 1 d . . . . .
F00R F 0.44425(14) 0.88653(11) 0.38649(9) 0.0425(5) Uani 1 1 d . . . . .
F00S F 0.60824(15) 0.64878(12) 0.85159(9) 0.0445(5) Uani 1 1 d . . . . .
F00T F 0.01817(14) 1.17781(13) 0.54419(8) 0.0459(5) Uani 1 1 d . . . . .
F00U F 0.43239(13) 0.75648(12) 0.37877(10) 0.0449(5) Uani 1 1 d . . . . .
F00V F 0.10370(13) 1.16108(13) 0.61199(9) 0.0458(5) Uani 1 1 d . . . . .
F00W F -0.01618(14) 0.38920(12) 0.87478(9) 0.0444(5) Uani 1 1 d . . . . .
F00X F -0.01577(13) 1.26820(11) 0.60468(9) 0.0443(5) Uani 1 1 d . . . . .
F00Y F -0.01682(16) 1.15424(13) 0.68266(8) 0.0527(6) Uani 1 1 d . . . . .
N5 N 0.25237(13) 0.63647(12) 0.81869(9) 0.0148(4) Uani 1 1 d . . . . .
N6 N 0.18570(13) 0.61420(12) 0.71323(8) 0.0142(4) Uani 1 1 d . . . . .
N4 N 0.27920(13) 0.80948(12) 0.75197(9) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.03777(13) 0.76076(12) 0.79618(8) 0.0145(4) Uani 1 1 d . . . . .
N3 N 0.22059(12) 0.79505(12) 0.65104(8) 0.0146(4) Uani 1 1 d . . . . .
N1 N 0.41667(13) 0.62366(12) 0.67244(8) 0.0142(4) Uani 1 1 d . . . . .
F015 F 0.48610(15) 0.70957(16) 0.90433(9) 0.0567(6) Uani 1 1 d . . . . .
F016 F 0.02956(14) 0.44559(14) 0.93734(12) 0.0541(6) Uani 1 1 d . . . . .
F017 F 0.45488(15) 0.77519(14) 0.46383(8) 0.0521(6) Uani 1 1 d . . . . .
F018 F 0.55096(17) 0.81124(14) 0.33149(9) 0.0566(6) Uani 1 1 d . . . . .
F019 F 0.11314(14) 0.29624(17) 0.87107(11) 0.0602(7) Uani 1 1 d . . . . .
O01A O 0.52860(15) 0.17620(15) 0.91533(11) 0.0414(5) Uani 1 1 d . . . . .
F01B F 0.57549(15) 0.82909(17) 0.41734(13) 0.0659(7) Uani 1 1 d . . . . .
F01C F 0.11425(18) 0.43751(17) 0.85058(9) 0.0689(8) Uani 1 1 d . . . . .
C2 C 0.10841(15) 0.74911(14) 0.77074(10) 0.0138(4) Uani 1 1 d . . . . .
C1 C 0.35345(15) 0.65731(14) 0.69774(10) 0.0137(4) Uani 1 1 d . . . . .
C01F C 0.60109(16) 0.51266(16) 0.56533(10) 0.0177(5) Uani 1 1 d . . . . .
H01F H 0.662169 0.492645 0.566681 0.021 Uiso 1 1 calc R U . . .
C01G C -0.15843(18) 0.87906(17) 0.98703(11) 0.0224(5) Uani 1 1 d . . . . .
H01G H -0.111743 0.832841 0.997506 0.027 Uiso 1 1 calc R U . . .
C01H C 0.50796(17) 0.79702(16) 0.58347(11) 0.0211(5) Uani 1 1 d . . . . .
H01H H 0.484507 0.760018 0.568846 0.025 Uiso 1 1 calc R U . . .
C01I C 0.21934(16) 0.52987(15) 0.73061(10) 0.0170(5) Uani 1 1 d . . . . .
H01I H 0.265765 0.513683 0.753249 0.020 Uiso 1 1 calc R U . . .
C01J C 0.56098(17) 0.59799(16) 0.53907(10) 0.0195(5) Uani 1 1 d . . . . .
H01J H 0.590510 0.644799 0.519230 0.023 Uiso 1 1 calc R U . . .
C01K C 0.23503(18) 0.84833(17) 0.79476(12) 0.0244(5) Uani 1 1 d . . . . .
H01K H 0.189342 0.823037 0.821672 0.029 Uiso 1 1 calc R U . . .
C01L C 0.19744(16) 0.94231(15) 0.59538(11) 0.0180(5) Uani 1 1 d . . . . .
H01L H 0.175522 1.001154 0.595407 0.022 Uiso 1 1 calc R U . . .
C01M C 0.20161(16) 0.54815(16) 0.91235(11) 0.0195(5) Uani 1 1 d . . . . .
H01M H 0.158373 0.515892 0.935867 0.023 Uiso 1 1 calc R U . . .
C01N C 0.53290(16) 0.46302(15) 0.58913(10) 0.0168(5) Uani 1 1 d . . . . .
H01N H 0.540947 0.403716 0.608657 0.020 Uiso 1 1 calc R U . . .
C01O C 0.36820(18) 0.91887(18) 0.72154(12) 0.0268(6) Uani 1 1 d . . . . .
H01O H 0.416607 0.940891 0.695678 0.032 Uiso 1 1 calc R U . . .
C01P C 0.56708(16) 0.76217(15) 0.62338(10) 0.0173(5) Uani 1 1 d . . . . .
C01Q C 0.23646(16) 0.91896(16) 0.54309(11) 0.0188(5) Uani 1 1 d . . . . .
C01R C 0.34656(17) 0.84447(17) 0.71689(12) 0.0223(5) Uani 1 1 d . . . . .
H01R H 0.380837 0.816683 0.687541 0.027 Uiso 1 1 calc R U . . .
C01S C -0.06564(17) 0.64584(15) 0.89118(11) 0.0196(5) Uani 1 1 d . . . . .
H01S H -0.011067 0.610557 0.899682 0.024 Uiso 1 1 calc R U . . .
C01T C 0.46958(15) 0.41982(15) 0.75903(10) 0.0165(4) Uani 1 1 d . . . . .
C01U C -0.22105(16) 0.94877(15) 0.75539(11) 0.0184(5) Uani 1 1 d . . . . .
C01V C -0.04022(16) 0.95470(15) 0.75332(10) 0.0171(5) Uani 1 1 d . . . . .
H01A H 0.022040 0.926210 0.746105 0.021 Uiso 1 1 calc R U . . .
H01B H -0.050984 1.005704 0.720509 0.021 Uiso 1 1 calc R U . . .
C01W C 0.32138(15) 0.64176(15) 0.84179(10) 0.0160(4) Uani 1 1 d . . . . .
H01W H 0.363937 0.674253 0.817518 0.019 Uiso 1 1 calc R U . . .
C01X C -0.06020(17) 0.98136(15) 0.81150(11) 0.0198(5) Uani 1 1 d . . . . .
H01C H -0.115575 1.024037 0.812923 0.024 Uiso 1 1 calc R U . . .
H01D H -0.012103 1.008542 0.814837 0.024 Uiso 1 1 calc R U . . .
C01Y C 0.12338(17) 0.48642(16) 0.68284(11) 0.0200(5) Uani 1 1 d . . . . .
C01Z C -0.16103(16) 0.92067(16) 0.92786(11) 0.0193(5) Uani 1 1 d . . . . .
C020 C 0.27228(16) 0.55391(16) 0.93616(11) 0.0187(5) Uani 1 1 d . . . . .
C021 C 0.08838(17) 0.57362(17) 0.66509(11) 0.0212(5) Uani 1 1 d . . . . .
H021 H 0.042667 0.591151 0.641810 0.025 Uiso 1 1 calc R U . . .
C022 C 0.19061(15) 0.87965(15) 0.64734(10) 0.0162(4) Uani 1 1 d . . . . .
H022 H 0.163246 0.897293 0.682370 0.019 Uiso 1 1 calc R U . . .
C023 C 0.33297(16) 0.60212(16) 0.89908(11) 0.0183(5) Uani 1 1 d . . . . .
H023 H 0.382686 0.607816 0.913243 0.022 Uiso 1 1 calc R U . . .
C024 C -0.08947(16) 0.84271(15) 0.69235(10) 0.0161(4) Uani 1 1 d . . . . .
C025 C 0.19371(15) 0.58921(15) 0.85442(10) 0.0166(4) Uani 1 1 d . . . . .
H025 H 0.144835 0.583823 0.839223 0.020 Uiso 1 1 calc R U . . .
C026 C -0.18642(16) 0.70979(15) 0.84648(11) 0.0177(5) Uani 1 1 d . . . . .
H026 H -0.227916 0.724943 0.820193 0.021 Uiso 1 1 calc R U . . .
C027 C -0.11774(16) 0.70390(15) 0.92382(10) 0.0187(5) Uani 1 1 d . . . . .
H027 H -0.105238 0.713864 0.958176 0.022 Uiso 1 1 calc R U . . .
C028 C 0.26496(17) 0.83100(16) 0.54672(11) 0.0199(5) Uani 1 1 d . . . . .
H028 H 0.290705 0.811519 0.512131 0.024 Uiso 1 1 calc R U . . .
C029 C 0.45568(18) 0.35375(17) 0.73765(12) 0.0237(5) Uani 1 1 d . . . . .
H029 H 0.490487 0.341667 0.702472 0.028 Uiso 1 1 calc R U . . .
C02A C 0.25602(16) 0.77234(15) 0.60000(11) 0.0173(5) Uani 1 1 d . . . . .
H02A H 0.275737 0.712937 0.600925 0.021 Uiso 1 1 calc R U . . .
C02B C 0.48335(19) 0.88573(17) 0.56508(12) 0.0266(6) Uani 1 1 d . . . . .
H02B H 0.443511 0.909243 0.537638 0.032 Uiso 1 1 calc R U . . .
C02C C -0.19308(16) 0.74512(16) 0.89561(11) 0.0185(5) Uani 1 1 d . . . . .
H02C H -0.239166 0.788215 0.907490 0.022 Uiso 1 1 calc R U . . .
C02D C 0.60015(17) 0.81735(17) 0.64524(11) 0.0225(5) Uani 1 1 d . . . . .
H02D H 0.640104 0.794243 0.672633 0.027 Uiso 1 1 calc R U . . .
C02E C -0.02073(16) 0.86590(16) 0.64805(11) 0.0186(5) Uani 1 1 d . . . . .
H02E H 0.014657 0.903082 0.652054 0.022 Uiso 1 1 calc R U . . .
C02F C 0.1109(2) 0.9291(2) 0.95438(14) 0.0318(6) Uani 1 1 d . . . . .
H02F H 0.121350 0.976436 0.965848 0.038 Uiso 1 1 calc R U . . .
C02G C 0.41918(17) 0.43591(16) 0.81147(11) 0.0197(5) Uani 1 1 d . . . . .
H02G H 0.428920 0.480007 0.826761 0.024 Uiso 1 1 calc R U . . .
C02H C -0.10746(17) 0.64824(15) 0.84344(11) 0.0197(5) Uani 1 1 d . . . . .
C02I C 0.55636(16) 0.56259(15) 0.75708(10) 0.0171(5) Uani 1 1 d . . . . .
H02H H 0.497667 0.599076 0.763308 0.020 Uiso 1 1 calc R U . . .
H02I H 0.574350 0.533223 0.795811 0.020 Uiso 1 1 calc R U . . .
C02J C 0.71812(16) 0.63649(16) 0.59865(11) 0.0182(5) Uani 1 1 d . . . . .
C02K C 0.11945(16) 0.63474(16) 0.68098(11) 0.0182(5) Uani 1 1 d . . . . .
H02K H 0.093439 0.693560 0.668859 0.022 Uiso 1 1 calc R U . . .
C02L C 0.46944(17) 0.59980(16) 0.54808(10) 0.0186(5) Uani 1 1 d . . . . .
H02L H 0.426675 0.648900 0.535528 0.022 Uiso 1 1 calc R U . . .
C02M C 0.02382(16) 0.86895(16) 0.90968(10) 0.0182(5) Uani 1 1 d . . . . .
C02N C -0.14202(18) 0.78937(17) 0.68554(11) 0.0233(5) Uani 1 1 d . . . . .
H02N H -0.189993 0.774562 0.715243 0.028 Uiso 1 1 calc R U . . .
C02O C 0.18948(17) 0.46589(16) 0.71706(11) 0.0203(5) Uani 1 1 d . . . . .
H02O H 0.214434 0.407281 0.731290 0.024 Uiso 1 1 calc R U . . .
C02P C -0.1243(2) 0.75790(18) 0.63545(12) 0.0272(6) Uani 1 1 d . . . . .
H02P H -0.159805 0.720978 0.631184 0.033 Uiso 1 1 calc R U . . .
C02Q C -0.00396(17) 0.83444(17) 0.59783(11) 0.0225(5) Uani 1 1 d . . . . .
H02Q H 0.042979 0.850375 0.567571 0.027 Uiso 1 1 calc R U . . .
C02R C -0.29617(17) 0.92809(17) 0.79340(12) 0.0229(5) Uani 1 1 d . . . . .
H02R H -0.292522 0.878116 0.824830 0.027 Uiso 1 1 calc R U . . .
C02S C 0.07945(16) 0.78965(17) 0.92200(11) 0.0203(5) Uani 1 1 d . . . . .
H02S H 0.068417 0.741672 0.911550 0.024 Uiso 1 1 calc R U . . .
C02T C 0.36243(17) 0.49224(18) 0.59681(12) 0.0231(5) Uani 1 1 d . . . . .
H02J H 0.362903 0.444453 0.631838 0.035 Uiso 1 1 calc R U . . .
H02M H 0.347450 0.474373 0.564871 0.035 Uiso 1 1 calc R U . . .
H02T H 0.318567 0.541634 0.605582 0.035 Uiso 1 1 calc R U . . .
C02U C -0.05500(19) 0.78019(17) 0.59155(11) 0.0244(5) Uani 1 1 d . . . . .
H02U H -0.042666 0.758306 0.557400 0.029 Uiso 1 1 calc R U . . .
C02V C 0.32037(18) 0.96160(17) 0.76330(12) 0.0244(5) Uani 1 1 d . . . . .
C02W C 0.62395(17) 0.61785(16) 0.71940(11) 0.0197(5) Uani 1 1 d . . . . .
H02V H 0.684311 0.585365 0.723119 0.024 Uiso 1 1 calc R U . . .
H02W H 0.616636 0.670790 0.733378 0.024 Uiso 1 1 calc R U . . .
C02X C 0.45100(16) 0.51694(16) 0.57879(10) 0.0169(5) Uani 1 1 d . . . . .
C02Y C 0.51675(19) 0.93998(17) 0.58665(12) 0.0275(6) Uani 1 1 d . . . . .
H02Y H 0.499961 1.000605 0.573812 0.033 Uiso 1 1 calc R U . . .
C02Z C 0.2530(2) 0.92326(19) 0.80140(13) 0.0295(6) Uani 1 1 d . . . . .
H02Z H 0.219364 0.948775 0.832010 0.035 Uiso 1 1 calc R U . . .
C030 C 0.16712(19) 0.8505(2) 0.96537(13) 0.0308(6) Uani 1 1 d . . . . .
H030 H 0.216738 0.844330 0.983745 0.037 Uiso 1 1 calc R U . . .
C031 C 0.65757(16) 0.41054(16) 0.72207(11) 0.0191(5) Uani 1 1 d . . . . .
C032 C 0.73633(18) 0.69653(17) 0.54601(11) 0.0232(5) Uani 1 1 d . . . . .
H032 H 0.691784 0.743926 0.533544 0.028 Uiso 1 1 calc R U . . .
C033 C 0.15123(18) 0.78077(19) 0.94964(12) 0.0263(6) Uani 1 1 d . . . . .
H033 H 0.189527 0.726746 0.957784 0.032 Uiso 1 1 calc R U . . .
C034 C 0.35474(17) 0.38716(17) 0.84118(11) 0.0236(5) Uani 1 1 d . . . . .
H034 H 0.320453 0.398179 0.876769 0.028 Uiso 1 1 calc R U . . .
C035 C 0.8188(2) 0.68789(19) 0.51156(13) 0.0300(6) Uani 1 1 d . . . . .
H035 H 0.830782 0.729212 0.475810 0.036 Uiso 1 1 calc R U . . .
C036 C 0.39106(19) 0.30569(18) 0.76775(12) 0.0275(6) Uani 1 1 d . . . . .
H036 H 0.381621 0.260929 0.752988 0.033 Uiso 1 1 calc R U . . .
C037 C -0.22382(19) 0.9051(2) 1.03038(12) 0.0285(6) Uani 1 1 d . . . . .
H037 H -0.223011 0.875356 1.070303 0.034 Uiso 1 1 calc R U . . .
C038 C -0.22700(19) 1.02319(17) 0.70950(12) 0.0266(6) Uani 1 1 d . . . . .
H038 H -0.175541 1.037809 0.683365 0.032 Uiso 1 1 calc R U . . .
C039 C 0.03940(18) 0.93865(18) 0.92667(12) 0.0256(5) Uani 1 1 d . . . . .
H039 H 0.000835 0.992601 0.919166 0.031 Uiso 1 1 calc R U . . .
C03A C -0.23112(17) 0.98732(18) 0.91328(12) 0.0251(5) Uani 1 1 d . . . . .
H03A H -0.235671 1.013707 0.873246 0.030 Uiso 1 1 calc R U . . .
C03B C 0.70504(18) 0.40452(18) 0.76706(12) 0.0258(5) Uani 1 1 d . . . . .
H03B H 0.682792 0.439450 0.794410 0.031 Uiso 1 1 calc R U . . .
C03C C 0.57448(19) 0.90616(17) 0.62682(12) 0.0261(6) Uani 1 1 d . . . . .
H03C H 0.596651 0.943581 0.641873 0.031 Uiso 1 1 calc R U . . .
C03D C 0.34017(18) 0.32268(17) 0.81927(12) 0.0264(6) Uani 1 1 d . . . . .
H03D H 0.295464 0.290165 0.839453 0.032 Uiso 1 1 calc R U . . .
C03E C 0.78408(17) 0.56634(17) 0.61600(12) 0.0234(5) Uani 1 1 d . . . . .
H03E H 0.772490 0.524245 0.651397 0.028 Uiso 1 1 calc R U . . .
C03F C 0.77062(19) 0.30198(19) 0.68784(13) 0.0300(6) Uani 1 1 d . . . . .
H03F H 0.793354 0.267081 0.660508 0.036 Uiso 1 1 calc R U . . .
C03G C -0.0744(2) 0.59493(17) 0.79956(13) 0.0286(6) Uani 1 1 d . . . . .
H03G H -0.099184 0.623925 0.763496 0.043 Uiso 1 1 calc R U . . .
H03H H -0.092260 0.538569 0.815493 0.043 Uiso 1 1 calc R U . . .
H03I H -0.009998 0.587221 0.790807 0.043 Uiso 1 1 calc R U . . .
C03H C 0.24563(19) 0.98341(18) 0.48422(12) 0.0275(6) Uani 1 1 d . . . . .
H03J H 0.303639 0.964351 0.460978 0.033 Uiso 1 1 calc R U . . .
C03I C 0.0882(2) 0.41874(18) 0.66700(13) 0.0296(6) Uani 1 1 d . . . . .
H03K H 0.062650 0.447537 0.630219 0.035 Uiso 1 1 calc R U . . .
C03J C 0.86651(18) 0.5584(2) 0.58137(14) 0.0304(6) Uani 1 1 d . . . . .
H03L H 0.911332 0.511088 0.593475 0.036 Uiso 1 1 calc R U . . .
C03K C 0.69146(18) 0.35938(18) 0.68266(12) 0.0252(5) Uani 1 1 d . . . . .
H03M H 0.660471 0.363449 0.651799 0.030 Uiso 1 1 calc R U . . .
C03L C -0.3831(2) 1.0536(2) 0.74016(15) 0.0341(7) Uani 1 1 d . . . . .
H03N H -0.438805 1.088966 0.734783 0.041 Uiso 1 1 calc R U . . .
C03M C 0.3139(2) 0.4108(2) 1.00306(13) 0.0351(7) Uani 1 1 d . . . . .
H03O H 0.325999 0.381604 1.042797 0.053 Uiso 1 1 calc R U . . .
H03P H 0.367221 0.400690 0.974661 0.053 Uiso 1 1 calc R U . . .
H03Q H 0.266729 0.388261 0.994636 0.053 Uiso 1 1 calc R U . . .
C03N C -0.29430(19) 1.0152(2) 0.95722(14) 0.0329(6) Uani 1 1 d . . . . .
H03R H -0.340346 1.062334 0.947124 0.039 Uiso 1 1 calc R U . . .
C03O C 0.28513(19) 0.50768(18) 0.99852(11) 0.0266(6) Uani 1 1 d . . . . .
H03S H 0.333799 0.528821 1.008026 0.032 Uiso 1 1 calc R U . . .
C03P C 0.7842(2) 0.3476(2) 0.77137(14) 0.0337(7) Uani 1 1 d . . . . .
H03T H 0.816760 0.344343 0.801259 0.040 Uiso 1 1 calc R U . . .
C03Q C -0.37736(18) 0.98116(19) 0.78527(14) 0.0309(6) Uani 1 1 d . . . . .
H03U H -0.429110 0.966997 0.811233 0.037 Uiso 1 1 calc R U . . .
C03R C 0.3394(2) 1.04713(19) 0.76503(14) 0.0331(7) Uani 1 1 d . . . . .
H03V H 0.398429 1.053588 0.740796 0.040 Uiso 1 1 calc R U . . .
C03S C 0.81604(19) 0.2955(2) 0.73217(14) 0.0346(7) Uani 1 1 d . . . . .
H03W H 0.869375 0.255144 0.736025 0.042 Uiso 1 1 calc R U . . .
C03T C -0.29037(19) 0.9747(2) 1.01549(14) 0.0325(6) Uani 1 1 d . . . . .
H03X H -0.333246 0.994371 1.045374 0.039 Uiso 1 1 calc R U . . .
C03U C 0.88377(18) 0.6184(2) 0.52978(14) 0.0327(7) Uani 1 1 d . . . . .
H03Y H 0.940373 0.612305 0.506453 0.039 Uiso 1 1 calc R U . . .
C03V C 0.1608(2) 0.6686(2) 0.49755(17) 0.0435(8) Uani 1 1 d . . . . .
H3 H 0.145914 0.687803 0.534655 0.052 Uiso 1 1 calc R U . . .
H H 0.118889 0.704671 0.471242 0.052 Uiso 1 1 calc R U . . .
C03W C 0.2433(2) 1.07391(18) 0.48950(13) 0.0337(7) Uani 1 1 d . . . . .
H03Z H 0.185183 1.095719 0.509443 0.051 Uiso 1 1 calc R U . . .
HA H 0.254651 1.111515 0.450257 0.051 Uiso 1 1 calc R U . . .
HB H 0.288526 1.072954 0.512207 0.051 Uiso 1 1 calc R U . . .
C03X C -0.3080(2) 1.0752(2) 0.70244(14) 0.0343(7) Uani 1 1 d . . . . .
H03 H -0.312136 1.125917 0.671617 0.041 Uiso 1 1 calc R U . . .
C03Y C 0.1731(3) 0.9823(2) 0.45141(16) 0.0510(10) Uani 1 1 d . . . . .
H1 H 0.176401 0.923595 0.447742 0.076 Uiso 1 1 calc R U . . .
HC H 0.180806 1.020900 0.412239 0.076 Uiso 1 1 calc R U . . .
HD H 0.115553 1.001556 0.473152 0.076 Uiso 1 1 calc R U . . .
C03Z C 0.2034(2) 0.5258(2) 1.04283(13) 0.0393(7) Uani 1 1 d . . . . .
H2 H 0.155487 0.502712 1.035828 0.059 Uiso 1 1 calc R U . . .
HE H 0.185635 0.588070 1.038615 0.059 Uiso 1 1 calc R U . . .
HF H 0.216290 0.498229 1.082601 0.059 Uiso 1 1 calc R U . . .
C040 C 0.3445(3) 1.0500(3) 0.82670(17) 0.0530(10) Uani 1 1 d . . . . .
H04A H 0.285509 1.052265 0.850139 0.079 Uiso 1 1 calc R U . . .
H04B H 0.367445 1.101357 0.825355 0.079 Uiso 1 1 calc R U . . .
H04C H 0.383704 0.998411 0.844550 0.079 Uiso 1 1 calc R U . . .
C041 C 0.5669(2) 0.3428(2) 0.95026(16) 0.0385(7) Uani 1 1 d . . . . .
H04W H 0.540777 0.329947 0.992285 0.046 Uiso 1 1 calc R U . . .
H04X H 0.537434 0.315428 0.929494 0.046 Uiso 1 1 calc R U . . .
C042 C 0.4582(3) 0.1354(3) 0.94888(18) 0.0498(9) Uani 1 1 d . . . . .
H04M H 0.475629 0.072155 0.954649 0.060 Uiso 1 1 calc R U . . .
H04N H 0.406467 0.154585 0.928177 0.060 Uiso 1 1 calc R U . . .
C043 C 0.5559(3) 0.1545(2) 0.86033(15) 0.0424(8) Uani 1 1 d . . . . .
H04O H 0.506364 0.172209 0.837701 0.051 Uiso 1 1 calc R U . . .
H04P H 0.575727 0.091503 0.866092 0.051 Uiso 1 1 calc R U . . .
C044 C 0.6302(3) 0.2005(3) 0.82785(17) 0.0488(9) Uani 1 1 d . . . . .
H04Q H 0.652830 0.183652 0.790622 0.073 Uiso 1 1 calc R U . . .
H04R H 0.677413 0.185225 0.851657 0.073 Uiso 1 1 calc R U . . .
H04S H 0.608880 0.262842 0.820017 0.073 Uiso 1 1 calc R U . . .
C045 C 0.2717(3) 1.1193(2) 0.7362(2) 0.0544(10) Uani 1 1 d . . . . .
H04D H 0.275856 1.117633 0.695213 0.082 Uiso 1 1 calc R U . . .
H04E H 0.283009 1.174908 0.737715 0.082 Uiso 1 1 calc R U . . .
H04F H 0.212484 1.111987 0.757128 0.082 Uiso 1 1 calc R U . . .
C046 C -0.0293(3) 1.1971(3) 0.8765(2) 0.0505(9) Uani 1 1 d . . . . .
H04Y H -0.040164 1.260636 0.862847 0.061 Uiso 1 1 calc R U . . .
HG H -0.010144 1.181986 0.915388 0.061 Uiso 1 1 calc R U . . .
C047 C 0.1585(4) 0.3453(3) 0.6534(3) 0.096(2) Uani 1 1 d . . . . .
H04G H 0.179453 0.309918 0.689618 0.145 Uiso 1 1 calc R U . . .
H04H H 0.207682 0.367926 0.625720 0.145 Uiso 1 1 calc R U . . .
H04I H 0.134198 0.310025 0.635840 0.145 Uiso 1 1 calc R U . . .
C048 C 0.4355(4) 0.1585(4) 1.0067(2) 0.0855(19) Uani 1 1 d . . . . .
H04T H 0.417321 0.221049 1.000590 0.128 Uiso 1 1 calc R U . . .
H04U H 0.487121 0.139554 1.026749 0.128 Uiso 1 1 calc R U . . .
H04V H 0.387167 0.130140 1.030708 0.128 Uiso 1 1 calc R U . . .
C049 C 0.0137(5) 0.3919(5) 0.7133(3) 0.131(3) Uani 1 1 d . . . . .
H04J H -0.019968 0.361441 0.698379 0.196 Uiso 1 1 calc R U . . .
H04K H -0.024772 0.442952 0.723984 0.196 Uiso 1 1 calc R U . . .
H04L H 0.037085 0.353646 0.748023 0.196 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N5 2.1037(19) . ?
Ru1 N6 2.1007(19) . ?
Ru1 N4 2.104(2) . ?
Ru1 N3 2.1136(19) . ?
Ru1 C2 2.024(2) . ?
Ru1 C1 2.018(2) . ?
Fe1 P1 2.2642(6) . ?
Fe1 P2 2.2611(7) . ?
Fe1 N1 1.907(2) . ?
Fe1 C01F 2.071(2) . ?
Fe1 C01J 2.101(2) . ?
Fe1 C01N 2.127(2) . ?
Fe1 C02L 2.144(2) . ?
Fe1 C02X 2.180(2) . ?
Fe2 P4 2.2578(6) . ?
Fe2 P3 2.2580(7) . ?
Fe2 N2 1.913(2) . ?
Fe2 C01S 2.130(2) . ?
Fe2 C026 2.133(2) . ?
Fe2 C027 2.097(2) . ?
Fe2 C02C 2.077(2) . ?
Fe2 C02H 2.175(2) . ?
P1 C01T 1.817(2) . ?
P1 C02I 1.827(2) . ?
P1 C031 1.818(2) . ?
P2 C01P 1.819(2) . ?
P2 C02J 1.823(2) . ?
P2 C02W 1.843(2) . ?
P4 C01U 1.814(2) . ?
P4 C01V 1.828(2) . ?
P4 C024 1.816(2) . ?
P3 C01X 1.849(2) . ?
P3 C01Z 1.822(3) . ?
P3 C02M 1.820(3) . ?
Cl08 C03V 1.763(3) . ?
P009 F00I 1.5945(17) . ?
P009 F00J 1.6077(18) . ?
P009 F00M 1.5977(18) . ?
P009 F00O 1.585(2) . ?
P009 F00S 1.602(2) . ?
P009 F015 1.590(2) . ?
P00A F00L 1.6005(18) . ?
P00A F00P 1.603(2) . ?
P00A F00T 1.5921(19) . ?
P00A F00V 1.592(2) . ?
P00A F00X 1.5999(18) . ?
P00A F00Y 1.590(2) . ?
P00B F00Q 1.5930(18) . ?
P00B F00R 1.5928(18) . ?
P00B F00U 1.606(2) . ?
P00B F017 1.5969(19) . ?
P00B F018 1.581(2) . ?
P00B F01B 1.569(2) . ?
Cl0C C041 1.770(3) . ?
P00D F00K 1.6013(18) . ?
P00D F00N 1.5916(17) . ?
P00D F00W 1.6009(19) . ?
P00D F016 1.589(2) . ?
P00D F019 1.587(2) . ?
P00D F01C 1.590(2) . ?
Cl0E C046 1.745(4) . ?
Cl0F C03V 1.745(4) . ?
Cl0G C041 1.759(3) . ?
Cl00 C046 1.732(4) . ?
N5 C01W 1.350(3) . ?
N5 C025 1.350(3) . ?
N6 C01I 1.348(3) . ?
N6 C02K 1.358(3) . ?
N4 C01K 1.344(3) . ?
N4 C01R 1.343(3) . ?
N2 C2 1.155(3) . ?
N3 C022 1.347(3) . ?
N3 C02A 1.350(3) . ?
N1 C1 1.162(3) . ?
O01A C042 1.414(4) . ?
O01A C043 1.416(4) . ?
C01F H01F 0.9500 . ?
C01F C01J 1.429(3) . ?
C01F C01N 1.425(3) . ?
C01G H01G 0.9500 . ?
C01G C01Z 1.402(4) . ?
C01G C037 1.388(4) . ?
C01H H01H 0.9500 . ?
C01H C01P 1.396(4) . ?
C01H C02B 1.389(4) . ?
C01I H01I 0.9500 . ?
C01I C02O 1.381(3) . ?
C01J H01J 0.9500 . ?
C01J C02L 1.410(4) . ?
C01K H01K 0.9500 . ?
C01K C02Z 1.380(4) . ?
C01L H01L 0.9500 . ?
C01L C01Q 1.391(3) . ?
C01L C022 1.384(3) . ?
C01M H01M 0.9500 . ?
C01M C020 1.387(3) . ?
C01M C025 1.387(3) . ?
C01N H01N 0.9500 . ?
C01N C02X 1.419(3) . ?
C01O H01O 0.9500 . ?
C01O C01R 1.379(4) . ?
C01O C02V 1.377(4) . ?
C01P C02D 1.399(4) . ?
C01Q C028 1.396(3) . ?
C01Q C03H 1.516(3) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C027 1.409(4) . ?
C01S C02H 1.425(4) . ?
C01T C029 1.396(4) . ?
C01T C02G 1.398(3) . ?
C01U C02R 1.383(4) . ?
C01U C038 1.403(4) . ?
C01V H01A 0.9900 . ?
C01V H01B 0.9900 . ?
C01V C01X 1.526(3) . ?
C01W H01W 0.9500 . ?
C01W C023 1.381(3) . ?
C01X H01C 0.9900 . ?
C01X H01D 0.9900 . ?
C01Y C021 1.394(4) . ?
C01Y C02O 1.387(4) . ?
C01Y C03I 1.512(4) . ?
C01Z C03A 1.396(4) . ?
C020 C023 1.391(3) . ?
C020 C03O 1.514(3) . ?
C021 H021 0.9500 . ?
C021 C02K 1.380(4) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 C02E 1.391(3) . ?
C024 C02N 1.395(3) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02C 1.426(3) . ?
C026 C02H 1.419(3) . ?
C027 H027 0.9500 . ?
C027 C02C 1.433(3) . ?
C028 H028 0.9500 . ?
C028 C02A 1.376(3) . ?
C029 H029 0.9500 . ?
C029 C036 1.388(4) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02Y 1.385(4) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C03C 1.393(4) . ?
C02E H02E 0.9500 . ?
C02E C02Q 1.392(4) . ?
C02F H02F 0.9500 . ?
C02F C030 1.384(4) . ?
C02F C039 1.385(4) . ?
C02G H02G 0.9500 . ?
C02G C034 1.391(4) . ?
C02H C03G 1.489(4) . ?
C02I H02H 0.9900 . ?
C02I H02I 0.9900 . ?
C02I C02W 1.537(3) . ?
C02J C032 1.394(4) . ?
C02J C03E 1.400(4) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C02X 1.420(3) . ?
C02M C02S 1.391(4) . ?
C02M C039 1.401(4) . ?
C02N H02N 0.9500 . ?
C02N C02P 1.388(4) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C02U 1.389(4) . ?
C02Q H02Q 0.9500 . ?
C02Q C02U 1.383(4) . ?
C02R H02R 0.9500 . ?
C02R C03Q 1.395(4) . ?
C02S H02S 0.9500 . ?
C02S C033 1.390(4) . ?
C02T H02J 0.9800 . ?
C02T H02M 0.9800 . ?
C02T H02T 0.9800 . ?
C02T C02X 1.487(3) . ?
C02U H02U 0.9500 . ?
C02V C02Z 1.393(4) . ?
C02V C03R 1.514(4) . ?
C02W H02V 0.9900 . ?
C02W H02W 0.9900 . ?
C02Y H02Y 0.9500 . ?
C02Y C03C 1.383(4) . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C030 C033 1.387(4) . ?
C031 C03B 1.409(4) . ?
C031 C03K 1.381(4) . ?
C032 H032 0.9500 . ?
C032 C035 1.389(4) . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C034 C03D 1.384(4) . ?
C035 H035 0.9500 . ?
C035 C03U 1.389(5) . ?
C036 H036 0.9500 . ?
C036 C03D 1.387(4) . ?
C037 H037 0.9500 . ?
C037 C03T 1.388(4) . ?
C038 H038 0.9500 . ?
C038 C03X 1.382(4) . ?
C039 H039 0.9500 . ?
C03A H03A 0.9500 . ?
C03A C03N 1.391(4) . ?
C03B H03B 0.9500 . ?
C03B C03P 1.385(4) . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03E H03E 0.9500 . ?
C03E C03J 1.389(4) . ?
C03F H03F 0.9500 . ?
C03F C03K 1.391(4) . ?
C03F C03S 1.371(4) . ?
C03G H03G 0.9800 . ?
C03G H03H 0.9800 . ?
C03G H03I 0.9800 . ?
C03H H03J 1.0000 . ?
C03H C03W 1.517(4) . ?
C03H C03Y 1.525(5) . ?
C03I H03K 1.0000 . ?
C03I C047 1.501(5) . ?
C03I C049 1.493(5) . ?
C03J H03L 0.9500 . ?
C03J C03U 1.374(5) . ?
C03K H03M 0.9500 . ?
C03L H03N 0.9500 . ?
C03L C03Q 1.371(4) . ?
C03L C03X 1.384(5) . ?
C03M H03O 0.9800 . ?
C03M H03P 0.9800 . ?
C03M H03Q 0.9800 . ?
C03M C03O 1.531(4) . ?
C03N H03R 0.9500 . ?
C03N C03T 1.382(4) . ?
C03O H03S 1.0000 . ?
C03O C03Z 1.520(4) . ?
C03P H03T 0.9500 . ?
C03P C03S 1.386(5) . ?
C03Q H03U 0.9500 . ?
C03R H03V 1.0000 . ?
C03R C040 1.513(5) . ?
C03R C045 1.522(5) . ?
C03S H03W 0.9500 . ?
C03T H03X 0.9500 . ?
C03U H03Y 0.9500 . ?
C03V H3 0.9900 . ?
C03V H 0.9900 . ?
C03W H03Z 0.9800 . ?
C03W HA 0.9800 . ?
C03W HB 0.9800 . ?
C03X H03 0.9500 . ?
C03Y H1 0.9800 . ?
C03Y HC 0.9800 . ?
C03Y HD 0.9800 . ?
C03Z H2 0.9800 . ?
C03Z HE 0.9800 . ?
C03Z HF 0.9800 . ?
C040 H04A 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C041 H04W 0.9900 . ?
C041 H04X 0.9900 . ?
C042 H04M 0.9900 . ?
C042 H04N 0.9900 . ?
C042 C048 1.489(6) . ?
C043 H04O 0.9900 . ?
C043 H04P 0.9900 . ?
C043 C044 1.499(5) . ?
C044 H04Q 0.9800 . ?
C044 H04R 0.9800 . ?
C044 H04S 0.9800 . ?
C045 H04D 0.9800 . ?
C045 H04E 0.9800 . ?
C045 H04F 0.9800 . ?
C046 H04Y 0.9900 . ?
C046 HG 0.9900 . ?
C047 H04G 0.9800 . ?
C047 H04H 0.9800 . ?
C047 H04I 0.9800 . ?
C048 H04T 0.9800 . ?
C048 H04U 0.9800 . ?
C048 H04V 0.9800 . ?
C049 H04J 0.9800 . ?
C049 H04K 0.9800 . ?
C049 H04L 0.9800 . ?

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 N4 88.19(8) . . ?
N5 Ru1 N3 173.29(8) . . ?
N6 Ru1 N5 93.95(7) . . ?
N6 Ru1 N4 177.76(7) . . ?
N6 Ru1 N3 92.76(8) . . ?
N4 Ru1 N3 85.10(8) . . ?
C2 Ru1 N5 86.06(8) . . ?
C2 Ru1 N6 86.93(8) . . ?
C2 Ru1 N4 92.57(8) . . ?
C2 Ru1 N3 94.53(8) . . ?
C1 Ru1 N5 92.37(8) . . ?
C1 Ru1 N6 86.30(8) . . ?
C1 Ru1 N4 94.28(8) . . ?
C1 Ru1 N3 87.84(8) . . ?
C1 Ru1 C2 172.92(9) . . ?
P2 Fe1 P1 82.94(2) . . ?
N1 Fe1 P1 87.82(6) . . ?
N1 Fe1 P2 93.47(6) . . ?
N1 Fe1 C01F 162.24(9) . . ?
N1 Fe1 C01J 126.94(9) . . ?
N1 Fe1 C01N 131.11(9) . . ?
N1 Fe1 C02L 96.88(9) . . ?
N1 Fe1 C02X 98.68(9) . . ?
C01F Fe1 P1 107.10(7) . . ?
C01F Fe1 P2 97.82(7) . . ?
C01F Fe1 C01J 40.05(9) . . ?
C01F Fe1 C01N 39.67(9) . . ?
C01F Fe1 C02L 65.69(10) . . ?
C01F Fe1 C02X 65.80(9) . . ?
C01J Fe1 P1 144.90(7) . . ?
C01J Fe1 P2 89.41(7) . . ?
C01J Fe1 C01N 66.03(9) . . ?
C01J Fe1 C02L 38.79(10) . . ?
C01J Fe1 C02X 65.36(9) . . ?
C01N Fe1 P1 96.26(7) . . ?
C01N Fe1 P2 135.42(7) . . ?
C01N Fe1 C02L 64.54(9) . . ?
C01N Fe1 C02X 38.45(9) . . ?
C02L Fe1 P1 157.97(7) . . ?
C02L Fe1 P2 118.05(7) . . ?
C02L Fe1 C02X 38.35(9) . . ?
C02X Fe1 P1 119.71(7) . . ?
C02X Fe1 P2 154.48(7) . . ?
P4 Fe2 P3 82.55(2) . . ?
N2 Fe2 P4 86.02(6) . . ?
N2 Fe2 P3 96.73(6) . . ?
N2 Fe2 C01S 94.88(9) . . ?
N2 Fe2 C026 132.00(9) . . ?
N2 Fe2 C027 124.43(9) . . ?
N2 Fe2 C02C 160.72(9) . . ?
N2 Fe2 C02H 98.51(9) . . ?
C01S Fe2 P4 155.40(7) . . ?
C01S Fe2 P3 121.60(7) . . ?
C01S Fe2 C026 64.84(10) . . ?
C01S Fe2 C02H 38.64(10) . . ?
C026 Fe2 P4 96.50(7) . . ?
C026 Fe2 P3 131.20(7) . . ?
C026 Fe2 C02H 38.45(9) . . ?
C027 Fe2 P4 149.45(7) . . ?
C027 Fe2 P3 90.52(7) . . ?
C027 Fe2 C01S 38.93(10) . . ?
C027 Fe2 C026 66.14(10) . . ?
C027 Fe2 C02H 65.56(10) . . ?
C02C Fe2 P4 110.64(7) . . ?
C02C Fe2 P3 95.07(7) . . ?
C02C Fe2 C01S 65.90(10) . . ?
C02C Fe2 C026 39.58(9) . . ?
C02C Fe2 C027 40.14(10) . . ?
C02C Fe2 C02H 65.77(10) . . ?
C02H Fe2 P4 116.86(7) . . ?
C02H Fe2 P3 156.00(7) . . ?
C01T P1 Fe1 113.42(8) . . ?
C01T P1 C02I 108.42(11) . . ?
C01T P1 C031 105.59(11) . . ?
C02I P1 Fe1 103.11(8) . . ?
C031 P1 Fe1 121.11(8) . . ?
C031 P1 C02I 104.26(12) . . ?
C01P P2 Fe1 114.09(8) . . ?
C01P P2 C02J 103.27(11) . . ?
C01P P2 C02W 106.75(11) . . ?
C02J P2 Fe1 116.23(8) . . ?
C02J P2 C02W 106.40(12) . . ?
C02W P2 Fe1 109.41(8) . . ?
C01U P4 Fe2 124.25(8) . . ?
C01U P4 C01V 103.87(11) . . ?
C01U P4 C024 103.53(11) . . ?
C01V P4 Fe2 103.16(8) . . ?
C024 P4 Fe2 112.65(8) . . ?
C024 P4 C01V 108.33(11) . . ?
C01X P3 Fe2 109.21(8) . . ?
C01Z P3 Fe2 118.44(8) . . ?
C01Z P3 C01X 106.51(12) . . ?
C02M P3 Fe2 114.38(8) . . ?
C02M P3 C01X 105.55(12) . . ?
C02M P3 C01Z 101.71(11) . . ?
F00I P009 F00J 89.43(9) . . ?
F00I P009 F00M 178.70(10) . . ?
F00I P009 F00S 90.05(10) . . ?
F00M P009 F00J 89.30(10) . . ?
F00M P009 F00S 89.63(11) . . ?
F00O P009 F00I 90.06(10) . . ?
F00O P009 F00J 90.87(12) . . ?
F00O P009 F00M 90.24(11) . . ?
F00O P009 F00S 179.13(14) . . ?
F00O P009 F015 90.63(13) . . ?
F00S P009 F00J 88.27(11) . . ?
F015 P009 F00I 90.39(11) . . ?
F015 P009 F00J 178.49(14) . . ?
F015 P009 F00M 90.87(11) . . ?
F015 P009 F00S 90.24(13) . . ?
F00L P00A F00P 89.55(11) . . ?
F00T P00A F00L 89.80(11) . . ?
F00T P00A F00P 89.52(12) . . ?
F00T P00A F00X 90.01(11) . . ?
F00V P00A F00L 90.22(11) . . ?
F00V P00A F00P 179.31(12) . . ?
F00V P00A F00T 89.84(12) . . ?
F00V P00A F00X 90.66(11) . . ?
F00X P00A F00L 179.10(13) . . ?
F00X P00A F00P 89.58(11) . . ?
F00Y P00A F00L 90.22(10) . . ?
F00Y P00A F00P 89.64(13) . . ?
F00Y P00A F00T 179.16(13) . . ?
F00Y P00A F00V 91.00(13) . . ?
F00Y P00A F00X 89.95(11) . . ?
F00Q P00B F00U 88.92(11) . . ?
F00Q P00B F017 90.32(11) . . ?
F00R P00B F00Q 177.71(13) . . ?
F00R P00B F00U 89.17(11) . . ?
F00R P00B F017 88.39(11) . . ?
F017 P00B F00U 89.53(13) . . ?
F018 P00B F00Q 90.12(11) . . ?
F018 P00B F00R 91.09(11) . . ?
F018 P00B F00U 88.09(13) . . ?
F018 P00B F017 177.56(14) . . ?
F01B P00B F00Q 90.66(13) . . ?
F01B P00B F00R 91.22(12) . . ?
F01B P00B F00U 179.07(15) . . ?
F01B P00B F017 89.64(15) . . ?
F01B P00B F018 92.75(15) . . ?
F00N P00D F00K 90.30(10) . . ?
F00N P00D F00W 89.28(10) . . ?
F00W P00D F00K 179.58(12) . . ?
F016 P00D F00K 89.18(11) . . ?
F016 P00D F00N 90.26(13) . . ?
F016 P00D F00W 90.75(12) . . ?
F016 P00D F01C 89.93(15) . . ?
F019 P00D F00K 89.93(12) . . ?
F019 P00D F00N 90.23(13) . . ?
F019 P00D F00W 90.14(12) . . ?
F019 P00D F016 178.99(12) . . ?
F019 P00D F01C 89.58(15) . . ?
F01C P00D F00K 89.34(11) . . ?
F01C P00D F00N 179.59(15) . . ?
F01C P00D F00W 91.08(12) . . ?
C01W N5 Ru1 120.00(16) . . ?
C025 N5 Ru1 123.01(16) . . ?
C025 N5 C01W 116.7(2) . . ?
C01I N6 Ru1 122.11(16) . . ?
C01I N6 C02K 116.7(2) . . ?
C02K N6 Ru1 121.18(16) . . ?
C01K N4 Ru1 121.04(17) . . ?
C01R N4 Ru1 121.74(17) . . ?
C01R N4 C01K 116.7(2) . . ?
C2 N2 Fe2 177.08(19) . . ?
C022 N3 Ru1 119.63(15) . . ?
C022 N3 C02A 116.3(2) . . ?
C02A N3 Ru1 122.92(16) . . ?
C1 N1 Fe1 177.86(19) . . ?
C042 O01A C043 111.5(3) . . ?
N2 C2 Ru1 171.2(2) . . ?
N1 C1 Ru1 171.1(2) . . ?
Fe1 C01F H01F 122.1 . . ?
C01J C01F Fe1 71.11(13) . . ?
C01J C01F H01F 126.2 . . ?
C01N C01F Fe1 72.30(13) . . ?
C01N C01F H01F 126.2 . . ?
C01N C01F C01J 107.6(2) . . ?
C01Z C01G H01G 119.9 . . ?
C037 C01G H01G 119.9 . . ?
C037 C01G C01Z 120.2(3) . . ?
C01P C01H H01H 119.9 . . ?
C02B C01H H01H 119.9 . . ?
C02B C01H C01P 120.1(2) . . ?
N6 C01I H01I 118.5 . . ?
N6 C01I C02O 123.1(2) . . ?
C02O C01I H01I 118.5 . . ?
Fe1 C01J H01J 124.2 . . ?
C01F C01J Fe1 68.84(13) . . ?
C01F C01J H01J 126.4 . . ?
C02L C01J Fe1 72.23(14) . . ?
C02L C01J C01F 107.3(2) . . ?
C02L C01J H01J 126.4 . . ?
N4 C01K H01K 118.5 . . ?
N4 C01K C02Z 123.0(2) . . ?
C02Z C01K H01K 118.5 . . ?
C01Q C01L H01L 120.1 . . ?
C022 C01L H01L 120.1 . . ?
C022 C01L C01Q 119.9(2) . . ?
C020 C01M H01M 119.8 . . ?
C020 C01M C025 120.4(2) . . ?
C025 C01M H01M 119.8 . . ?
Fe1 C01N H01N 125.1 . . ?
C01F C01N Fe1 68.04(13) . . ?
C01F C01N H01N 125.7 . . ?
C02X C01N Fe1 72.77(13) . . ?
C02X C01N C01F 108.6(2) . . ?
C02X C01N H01N 125.7 . . ?
C01R C01O H01O 119.7 . . ?
C02V C01O H01O 119.7 . . ?
C02V C01O C01R 120.7(2) . . ?
C01H C01P P2 120.38(19) . . ?
C01H C01P C02D 119.4(2) . . ?
C02D C01P P2 120.0(2) . . ?
C01L C01Q C028 116.4(2) . . ?
C01L C01Q C03H 123.2(2) . . ?
C028 C01Q C03H 120.4(2) . . ?
N4 C01R C01O 123.0(2) . . ?
N4 C01R H01R 118.5 . . ?
C01O C01R H01R 118.5 . . ?
Fe2 C01S H01S 124.6 . . ?
C027 C01S Fe2 69.27(13) . . ?
C027 C01S H01S 125.3 . . ?
C027 C01S C02H 109.5(2) . . ?
C02H C01S Fe2 72.40(14) . . ?
C02H C01S H01S 125.3 . . ?
C029 C01T P1 118.88(18) . . ?
C029 C01T C02G 119.5(2) . . ?
C02G C01T P1 121.63(19) . . ?
C02R C01U P4 122.70(19) . . ?
C02R C01U C038 119.8(2) . . ?
C038 C01U P4 117.4(2) . . ?
P4 C01V H01A 110.4 . . ?
P4 C01V H01B 110.4 . . ?
H01A C01V H01B 108.6 . . ?
C01X C01V P4 106.50(16) . . ?
C01X C01V H01A 110.4 . . ?
C01X C01V H01B 110.4 . . ?
N5 C01W H01W 118.5 . . ?
N5 C01W C023 123.1(2) . . ?
C023 C01W H01W 118.5 . . ?
P3 C01X H01C 109.7 . . ?
P3 C01X H01D 109.7 . . ?
C01V C01X P3 109.99(16) . . ?
C01V C01X H01C 109.7 . . ?
C01V C01X H01D 109.7 . . ?
H01C C01X H01D 108.2 . . ?
C021 C01Y C03I 121.1(2) . . ?
C02O C01Y C021 116.3(2) . . ?
C02O C01Y C03I 122.6(2) . . ?
C01G C01Z P3 118.11(19) . . ?
C03A C01Z P3 122.9(2) . . ?
C03A C01Z C01G 119.0(2) . . ?
C01M C020 C023 116.5(2) . . ?
C01M C020 C03O 122.1(2) . . ?
C023 C020 C03O 121.3(2) . . ?
C01Y C021 H021 119.7 . . ?
C02K C021 C01Y 120.7(2) . . ?
C02K C021 H021 119.7 . . ?
N3 C022 C01L 123.7(2) . . ?
N3 C022 H022 118.2 . . ?
C01L C022 H022 118.2 . . ?
C01W C023 C020 120.4(2) . . ?
C01W C023 H023 119.8 . . ?
C020 C023 H023 119.8 . . ?
C02E C024 P4 121.97(19) . . ?
C02E C024 C02N 119.6(2) . . ?
C02N C024 P4 118.38(19) . . ?
N5 C025 C01M 122.9(2) . . ?
N5 C025 H025 118.5 . . ?
C01M C025 H025 118.5 . . ?
Fe2 C026 H026 125.3 . . ?
C02C C026 Fe2 68.12(13) . . ?
C02C C026 H026 125.7 . . ?
C02H C026 Fe2 72.41(14) . . ?
C02H C026 H026 125.7 . . ?
C02H C026 C02C 108.6(2) . . ?
Fe2 C027 H027 124.3 . . ?
C01S C027 Fe2 71.80(14) . . ?
C01S C027 H027 126.3 . . ?
C01S C027 C02C 107.3(2) . . ?
C02C C027 Fe2 69.19(13) . . ?
C02C C027 H027 126.3 . . ?
C01Q C028 H028 119.8 . . ?
C02A C028 C01Q 120.5(2) . . ?
C02A C028 H028 119.8 . . ?
C01T C029 H029 120.0 . . ?
C036 C029 C01T 120.0(2) . . ?
C036 C029 H029 120.0 . . ?
N3 C02A C028 123.2(2) . . ?
N3 C02A H02A 118.4 . . ?
C028 C02A H02A 118.4 . . ?
C01H C02B H02B 119.9 . . ?
C02Y C02B C01H 120.2(3) . . ?
C02Y C02B H02B 119.9 . . ?
Fe2 C02C H02C 122.5 . . ?
C026 C02C Fe2 72.30(13) . . ?
C026 C02C C027 107.7(2) . . ?
C026 C02C H02C 126.2 . . ?
C027 C02C Fe2 70.67(13) . . ?
C027 C02C H02C 126.2 . . ?
C01P C02D H02D 120.0 . . ?
C03C C02D C01P 120.0(3) . . ?
C03C C02D H02D 120.0 . . ?
C024 C02E H02E 120.1 . . ?
C024 C02E C02Q 119.7(2) . . ?
C02Q C02E H02E 120.1 . . ?
C030 C02F H02F 120.0 . . ?
C030 C02F C039 120.0(3) . . ?
C039 C02F H02F 120.0 . . ?
C01T C02G H02G 120.1 . . ?
C034 C02G C01T 119.8(2) . . ?
C034 C02G H02G 120.1 . . ?
C01S C02H Fe2 68.96(13) . . ?
C01S C02H C03G 126.0(2) . . ?
C026 C02H Fe2 69.15(13) . . ?
C026 C02H C01S 106.9(2) . . ?
C026 C02H C03G 127.1(2) . . ?
C03G C02H Fe2 127.56(18) . . ?
P1 C02I H02H 110.3 . . ?
P1 C02I H02I 110.3 . . ?
H02H C02I H02I 108.6 . . ?
C02W C02I P1 107.06(16) . . ?
C02W C02I H02H 110.3 . . ?
C02W C02I H02I 110.3 . . ?
C032 C02J P2 120.1(2) . . ?
C032 C02J C03E 118.9(2) . . ?
C03E C02J P2 120.90(19) . . ?
N6 C02K C021 122.6(2) . . ?
N6 C02K H02K 118.7 . . ?
C021 C02K H02K 118.7 . . ?
Fe1 C02L H02L 125.2 . . ?
C01J C02L Fe1 68.98(13) . . ?
C01J C02L H02L 125.2 . . ?
C01J C02L C02X 109.6(2) . . ?
C02X C02L Fe1 72.19(13) . . ?
C02X C02L H02L 125.2 . . ?
C02S C02M P3 122.54(19) . . ?
C02S C02M C039 119.6(2) . . ?
C039 C02M P3 117.87(19) . . ?
C024 C02N H02N 119.9 . . ?
C02P C02N C024 120.1(2) . . ?
C02P C02N H02N 119.9 . . ?
C01I C02O C01Y 120.6(2) . . ?
C01I C02O H02O 119.7 . . ?
C01Y C02O H02O 119.7 . . ?
C02N C02P H02P 119.9 . . ?
C02N C02P C02U 120.2(3) . . ?
C02U C02P H02P 119.9 . . ?
C02E C02Q H02Q 119.7 . . ?
C02U C02Q C02E 120.6(2) . . ?
C02U C02Q H02Q 119.7 . . ?
C01U C02R H02R 120.2 . . ?
C01U C02R C03Q 119.5(2) . . ?
C03Q C02R H02R 120.2 . . ?
C02M C02S H02S 120.1 . . ?
C033 C02S C02M 119.8(2) . . ?
C033 C02S H02S 120.1 . . ?
H02J C02T H02M 109.5 . . ?
H02J C02T H02T 109.5 . . ?
H02M C02T H02T 109.5 . . ?
C02X C02T H02J 109.5 . . ?
C02X C02T H02M 109.5 . . ?
C02X C02T H02T 109.5 . . ?
C02P C02U H02U 120.2 . . ?
C02Q C02U C02P 119.6(2) . . ?
C02Q C02U H02U 120.2 . . ?
C01O C02V C02Z 116.3(2) . . ?
C01O C02V C03R 120.5(2) . . ?
C02Z C02V C03R 123.1(3) . . ?
P2 C02W H02V 109.7 . . ?
P2 C02W H02W 109.7 . . ?
C02I C02W P2 109.90(16) . . ?
C02I C02W H02V 109.7 . . ?
C02I C02W H02W 109.7 . . ?
H02V C02W H02W 108.2 . . ?
C01N C02X Fe1 68.78(13) . . ?
C01N C02X C02L 106.9(2) . . ?
C01N C02X C02T 126.9(2) . . ?
C02L C02X Fe1 69.46(13) . . ?
C02L C02X C02T 126.2(2) . . ?
C02T C02X Fe1 126.45(17) . . ?
C02B C02Y H02Y 119.9 . . ?
C03C C02Y C02B 120.2(3) . . ?
C03C C02Y H02Y 119.9 . . ?
C01K C02Z C02V 120.2(2) . . ?
C01K C02Z H02Z 119.9 . . ?
C02V C02Z H02Z 119.9 . . ?
C02F C030 H030 119.9 . . ?
C02F C030 C033 120.2(3) . . ?
C033 C030 H030 119.9 . . ?
C03B C031 P1 119.9(2) . . ?
C03K C031 P1 121.1(2) . . ?
C03K C031 C03B 119.0(2) . . ?
C02J C032 H032 119.6 . . ?
C035 C032 C02J 120.8(3) . . ?
C035 C032 H032 119.6 . . ?
C02S C033 H033 119.9 . . ?
C030 C033 C02S 120.2(3) . . ?
C030 C033 H033 119.9 . . ?
C02G C034 H034 119.8 . . ?
C03D C034 C02G 120.5(2) . . ?
C03D C034 H034 119.8 . . ?
C032 C035 H035 120.2 . . ?
C03U C035 C032 119.5(3) . . ?
C03U C035 H035 120.2 . . ?
C029 C036 H036 119.8 . . ?
C03D C036 C029 120.4(3) . . ?
C03D C036 H036 119.8 . . ?
C01G C037 H037 120.0 . . ?
C03T C037 C01G 120.1(3) . . ?
C03T C037 H037 120.0 . . ?
C01U C038 H038 120.1 . . ?
C03X C038 C01U 119.8(3) . . ?
C03X C038 H038 120.1 . . ?
C02F C039 C02M 120.1(3) . . ?
C02F C039 H039 119.9 . . ?
C02M C039 H039 119.9 . . ?
C01Z C03A H03A 119.9 . . ?
C03N C03A C01Z 120.2(3) . . ?
C03N C03A H03A 119.9 . . ?
C031 C03B H03B 120.0 . . ?
C03P C03B C031 119.9(3) . . ?
C03P C03B H03B 120.0 . . ?
C02D C03C H03C 119.9 . . ?
C02Y C03C C02D 120.1(3) . . ?
C02Y C03C H03C 119.9 . . ?
C034 C03D C036 119.8(2) . . ?
C034 C03D H03D 120.1 . . ?
C036 C03D H03D 120.1 . . ?
C02J C03E H03E 120.1 . . ?
C03J C03E C02J 119.9(3) . . ?
C03J C03E H03E 120.1 . . ?
C03K C03F H03F 119.8 . . ?
C03S C03F H03F 119.8 . . ?
C03S C03F C03K 120.4(3) . . ?
C02H C03G H03G 109.5 . . ?
C02H C03G H03H 109.5 . . ?
C02H C03G H03I 109.5 . . ?
H03G C03G H03H 109.5 . . ?
H03G C03G H03I 109.5 . . ?
H03H C03G H03I 109.5 . . ?
C01Q C03H H03J 108.0 . . ?
C01Q C03H C03W 113.1(2) . . ?
C01Q C03H C03Y 108.8(3) . . ?
C03W C03H H03J 108.0 . . ?
C03W C03H C03Y 110.6(3) . . ?
C03Y C03H H03J 108.0 . . ?
C01Y C03I H03K 106.6 . . ?
C047 C03I C01Y 113.3(3) . . ?
C047 C03I H03K 106.6 . . ?
C049 C03I C01Y 109.1(3) . . ?
C049 C03I H03K 106.6 . . ?
C049 C03I C047 114.1(5) . . ?
C03E C03J H03L 119.7 . . ?
C03U C03J C03E 120.6(3) . . ?
C03U C03J H03L 119.7 . . ?
C031 C03K C03F 120.5(3) . . ?
C031 C03K H03M 119.8 . . ?
C03F C03K H03M 119.8 . . ?
C03Q C03L H03N 119.9 . . ?
C03Q C03L C03X 120.1(3) . . ?
C03X C03L H03N 119.9 . . ?
H03O C03M H03P 109.5 . . ?
H03O C03M H03Q 109.5 . . ?
H03P C03M H03Q 109.5 . . ?
C03O C03M H03O 109.5 . . ?
C03O C03M H03P 109.5 . . ?
C03O C03M H03Q 109.5 . . ?
C03A C03N H03R 119.9 . . ?
C03T C03N C03A 120.3(3) . . ?
C03T C03N H03R 119.9 . . ?
C020 C03O C03M 109.7(2) . . ?
C020 C03O H03S 107.8 . . ?
C020 C03O C03Z 112.5(2) . . ?
C03M C03O H03S 107.8 . . ?
C03Z C03O C03M 110.9(2) . . ?
C03Z C03O H03S 107.8 . . ?
C03B C03P H03T 119.9 . . ?
C03B C03P C03S 120.2(3) . . ?
C03S C03P H03T 119.9 . . ?
C02R C03Q H03U 119.7 . . ?
C03L C03Q C02R 120.6(3) . . ?
C03L C03Q H03U 119.7 . . ?
C02V C03R H03V 107.5 . . ?
C02V C03R C045 109.0(3) . . ?
C040 C03R C02V 111.7(3) . . ?
C040 C03R H03V 107.5 . . ?
C040 C03R C045 113.4(3) . . ?
C045 C03R H03V 107.5 . . ?
C03F C03S C03P 120.0(3) . . ?
C03F C03S H03W 120.0 . . ?
C03P C03S H03W 120.0 . . ?
C037 C03T H03X 120.0 . . ?
C03N C03T C037 120.0(3) . . ?
C03N C03T H03X 120.0 . . ?
C035 C03U H03Y 119.8 . . ?
C03J C03U C035 120.3(3) . . ?
C03J C03U H03Y 119.8 . . ?
Cl08 C03V H3 109.2 . . ?
Cl08 C03V H 109.2 . . ?
Cl0F C03V Cl08 112.04(18) . . ?
Cl0F C03V H3 109.2 . . ?
Cl0F C03V H 109.2 . . ?
H3 C03V H 107.9 . . ?
C03H C03W H03Z 109.5 . . ?
C03H C03W HA 109.5 . . ?
C03H C03W HB 109.5 . . ?
H03Z C03W HA 109.5 . . ?
H03Z C03W HB 109.5 . . ?
HA C03W HB 109.5 . . ?
C038 C03X C03L 120.2(3) . . ?
C038 C03X H03 119.9 . . ?
C03L C03X H03 119.9 . . ?
C03H C03Y H1 109.5 . . ?
C03H C03Y HC 109.5 . . ?
C03H C03Y HD 109.5 . . ?
H1 C03Y HC 109.5 . . ?
H1 C03Y HD 109.5 . . ?
HC C03Y HD 109.5 . . ?
C03O C03Z H2 109.5 . . ?
C03O C03Z HE 109.5 . . ?
C03O C03Z HF 109.5 . . ?
H2 C03Z HE 109.5 . . ?
H2 C03Z HF 109.5 . . ?
HE C03Z HF 109.5 . . ?
C03R C040 H04A 109.5 . . ?
C03R C040 H04B 109.5 . . ?
C03R C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
Cl0C C041 H04W 109.5 . . ?
Cl0C C041 H04X 109.5 . . ?
Cl0G C041 Cl0C 110.88(19) . . ?
Cl0G C041 H04W 109.5 . . ?
Cl0G C041 H04X 109.5 . . ?
H04W C041 H04X 108.1 . . ?
O01A C042 H04M 110.0 . . ?
O01A C042 H04N 110.0 . . ?
O01A C042 C048 108.4(3) . . ?
H04M C042 H04N 108.4 . . ?
C048 C042 H04M 110.0 . . ?
C048 C042 H04N 110.0 . . ?
O01A C043 H04O 110.1 . . ?
O01A C043 H04P 110.1 . . ?
O01A C043 C044 107.9(3) . . ?
H04O C043 H04P 108.4 . . ?
C044 C043 H04O 110.1 . . ?
C044 C043 H04P 110.1 . . ?
C043 C044 H04Q 109.5 . . ?
C043 C044 H04R 109.5 . . ?
C043 C044 H04S 109.5 . . ?
H04Q C044 H04R 109.5 . . ?
H04Q C044 H04S 109.5 . . ?
H04R C044 H04S 109.5 . . ?
C03R C045 H04D 109.5 . . ?
C03R C045 H04E 109.5 . . ?
C03R C045 H04F 109.5 . . ?
H04D C045 H04E 109.5 . . ?
H04D C045 H04F 109.5 . . ?
H04E C045 H04F 109.5 . . ?
Cl0E C046 H04Y 109.2 . . ?
Cl0E C046 HG 109.2 . . ?
Cl00 C046 Cl0E 112.2(2) . . ?
Cl00 C046 H04Y 109.2 . . ?
Cl00 C046 HG 109.2 . . ?
H04Y C046 HG 107.9 . . ?
C03I C047 H04G 109.5 . . ?
C03I C047 H04H 109.5 . . ?
C03I C047 H04I 109.5 . . ?
H04G C047 H04H 109.5 . . ?
H04G C047 H04I 109.5 . . ?
H04H C047 H04I 109.5 . . ?
C042 C048 H04T 109.5 . . ?
C042 C048 H04U 109.5 . . ?
C042 C048 H04V 109.5 . . ?
H04T C048 H04U 109.5 . . ?
H04T C048 H04V 109.5 . . ?
H04U C048 H04V 109.5 . . ?
C03I C049 H04J 109.5 . . ?
C03I C049 H04K 109.5 . . ?
C03I C049 H04L 109.5 . . ?
H04J C049 H04K 109.5 . . ?
H04J C049 H04L 109.5 . . ?
H04K C049 H04L 109.5 . . ?

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 N5 C01W C023 173.38(18) . . . . ?
Ru1 N5 C025 C01M -172.97(18) . . . . ?
Ru1 N6 C01I C02O -179.42(19) . . . . ?
Ru1 N6 C02K C021 177.97(19) . . . . ?
Ru1 N4 C01K C02Z -168.0(2) . . . . ?
Ru1 N4 C01R C01O 168.4(2) . . . . ?
Ru1 N3 C022 C01L 165.66(19) . . . . ?
Ru1 N3 C02A C028 -165.30(19) . . . . ?
Fe1 P1 C01T C029 67.2(2) . . . . ?
Fe1 P1 C01T C02G -112.30(19) . . . . ?
Fe1 P1 C02I C02W -56.98(16) . . . . ?
Fe1 P1 C031 C03B 137.32(19) . . . . ?
Fe1 P1 C031 C03K -43.8(2) . . . . ?
Fe1 P2 C01P C01H -25.5(2) . . . . ?
Fe1 P2 C01P C02D 159.89(17) . . . . ?
Fe1 P2 C02J C032 97.4(2) . . . . ?
Fe1 P2 C02J C03E -79.4(2) . . . . ?
Fe1 P2 C02W C02I -12.53(19) . . . . ?
Fe1 C01F C01J C02L -62.41(17) . . . . ?
Fe1 C01F C01N C02X 61.76(16) . . . . ?
Fe1 C01J C02L C02X -61.04(17) . . . . ?
Fe1 C01N C02X C02L 59.27(16) . . . . ?
Fe1 C01N C02X C02T -120.4(2) . . . . ?
Fe1 C02L C02X C01N -58.84(16) . . . . ?
Fe1 C02L C02X C02T 120.8(2) . . . . ?
Fe2 P4 C01U C02R -17.3(3) . . . . ?
Fe2 P4 C01U C038 166.13(17) . . . . ?
Fe2 P4 C01V C01X -57.99(16) . . . . ?
Fe2 P4 C024 C02E -109.35(19) . . . . ?
Fe2 P4 C024 C02N 70.9(2) . . . . ?
Fe2 P3 C01X C01V -12.05(19) . . . . ?
Fe2 P3 C01Z C01G 86.1(2) . . . . ?
Fe2 P3 C01Z C03A -94.9(2) . . . . ?
Fe2 P3 C02M C02S -8.4(2) . . . . ?
Fe2 P3 C02M C039 172.92(18) . . . . ?
Fe2 C01S C027 C02C 60.38(16) . . . . ?
Fe2 C01S C02H C026 -58.95(16) . . . . ?
Fe2 C01S C02H C03G 121.9(2) . . . . ?
Fe2 C026 C02C C027 -62.20(16) . . . . ?
Fe2 C026 C02H C01S 58.83(16) . . . . ?
Fe2 C026 C02H C03G -122.0(3) . . . . ?
Fe2 C027 C02C C026 63.27(16) . . . . ?
P1 C01T C029 C036 -178.2(2) . . . . ?
P1 C01T C02G C034 178.26(19) . . . . ?
P1 C02I C02W P2 43.9(2) . . . . ?
P1 C031 C03B C03P 178.7(2) . . . . ?
P1 C031 C03K C03F -178.0(2) . . . . ?
P2 C01P C02D C03C 174.20(19) . . . . ?
P2 C02J C032 C035 -177.8(2) . . . . ?
P2 C02J C03E C03J 178.0(2) . . . . ?
P4 C01U C02R C03Q -175.9(2) . . . . ?
P4 C01U C038 C03X 176.4(2) . . . . ?
P4 C01V C01X P3 43.9(2) . . . . ?
P4 C024 C02E C02Q 179.04(19) . . . . ?
P4 C024 C02N C02P -178.6(2) . . . . ?
P3 C01Z C03A C03N -175.1(2) . . . . ?
P3 C02M C02S C033 179.7(2) . . . . ?
P3 C02M C039 C02F -179.8(2) . . . . ?
N5 C01W C023 C020 0.0(4) . . . . ?
N6 C01I C02O C01Y 1.7(4) . . . . ?
N4 C01K C02Z C02V -0.9(5) . . . . ?
C01F C01J C02L Fe1 60.21(16) . . . . ?
C01F C01J C02L C02X -0.8(3) . . . . ?
C01F C01N C02X Fe1 -58.81(16) . . . . ?
C01F C01N C02X C02L 0.5(3) . . . . ?
C01F C01N C02X C02T -179.2(2) . . . . ?
C01G C01Z C03A C03N 3.9(4) . . . . ?
C01G C037 C03T C03N 3.4(5) . . . . ?
C01H C01P C02D C03C -0.4(4) . . . . ?
C01H C02B C02Y C03C -0.3(4) . . . . ?
C01I N6 C02K C021 -1.5(3) . . . . ?
C01J C01F C01N Fe1 -62.74(16) . . . . ?
C01J C01F C01N C02X -1.0(3) . . . . ?
C01J C02L C02X Fe1 59.07(17) . . . . ?
C01J C02L C02X C01N 0.2(3) . . . . ?
C01J C02L C02X C02T 179.9(2) . . . . ?
C01K N4 C01R C01O -3.2(4) . . . . ?
C01L C01Q C028 C02A -1.6(4) . . . . ?
C01L C01Q C03H C03W 23.1(4) . . . . ?
C01L C01Q C03H C03Y -100.3(3) . . . . ?
C01M C020 C023 C01W 0.3(4) . . . . ?
C01M C020 C03O C03M 72.1(3) . . . . ?
C01M C020 C03O C03Z -51.9(4) . . . . ?
C01N C01F C01J Fe1 63.51(16) . . . . ?
C01N C01F C01J C02L 1.1(3) . . . . ?
C01O C02V C02Z C01K -2.4(4) . . . . ?
C01O C02V C03R C040 -133.7(3) . . . . ?
C01O C02V C03R C045 100.3(4) . . . . ?
C01P P2 C02J C032 -28.3(2) . . . . ?
C01P P2 C02J C03E 154.9(2) . . . . ?
C01P P2 C02W C02I 111.38(18) . . . . ?
C01P C01H C02B C02Y -0.6(4) . . . . ?
C01P C02D C03C C02Y -0.4(4) . . . . ?
C01Q C01L C022 N3 0.5(4) . . . . ?
C01Q C028 C02A N3 -0.4(4) . . . . ?
C01R N4 C01K C02Z 3.7(4) . . . . ?
C01R C01O C02V C02Z 2.9(4) . . . . ?
C01R C01O C02V C03R -174.9(3) . . . . ?
C01S C027 C02C Fe2 -62.06(16) . . . . ?
C01S C027 C02C C026 1.2(3) . . . . ?
C01T P1 C02I C02W -177.50(16) . . . . ?
C01T P1 C031 C03B -92.1(2) . . . . ?
C01T P1 C031 C03K 86.8(2) . . . . ?
C01T C029 C036 C03D -0.2(4) . . . . ?
C01T C02G C034 C03D 0.1(4) . . . . ?
C01U P4 C01V C01X 72.79(18) . . . . ?
C01U P4 C024 C02E 114.0(2) . . . . ?
C01U P4 C024 C02N -65.8(2) . . . . ?
C01U C02R C03Q C03L -0.2(4) . . . . ?
C01U C038 C03X C03L -0.6(5) . . . . ?
C01V P4 C01U C02R -134.1(2) . . . . ?
C01V P4 C01U C038 49.3(2) . . . . ?
C01V P4 C024 C02E 4.1(2) . . . . ?
C01V P4 C024 C02N -175.68(19) . . . . ?
C01W N5 C025 C01M 0.7(3) . . . . ?
C01X P3 C01Z C01G -150.4(2) . . . . ?
C01X P3 C01Z C03A 28.5(3) . . . . ?
C01X P3 C02M C02S -128.5(2) . . . . ?
C01X P3 C02M C039 52.8(2) . . . . ?
C01Y C021 C02K N6 1.3(4) . . . . ?
C01Z P3 C01X C01V -141.05(17) . . . . ?
C01Z P3 C02M C02S 120.5(2) . . . . ?
C01Z P3 C02M C039 -58.2(2) . . . . ?
C01Z C01G C037 C03T -2.4(4) . . . . ?
C01Z C03A C03N C03T -2.9(5) . . . . ?
C020 C01M C025 N5 -0.4(4) . . . . ?
C021 C01Y C02O C01I -1.8(4) . . . . ?
C021 C01Y C03I C047 142.9(4) . . . . ?
C021 C01Y C03I C049 -88.7(5) . . . . ?
C022 N3 C02A C028 2.4(3) . . . . ?
C022 C01L C01Q C028 1.5(4) . . . . ?
C022 C01L C01Q C03H 179.3(2) . . . . ?
C023 C020 C03O C03M -105.6(3) . . . . ?
C023 C020 C03O C03Z 130.4(3) . . . . ?
C024 P4 C01U C02R 112.8(2) . . . . ?
C024 P4 C01U C038 -63.9(2) . . . . ?
C024 P4 C01V C01X -177.60(16) . . . . ?
C024 C02E C02Q C02U -0.1(4) . . . . ?
C024 C02N C02P C02U -0.8(4) . . . . ?
C025 N5 C01W C023 -0.5(3) . . . . ?
C025 C01M C020 C023 -0.1(4) . . . . ?
C025 C01M C020 C03O -177.9(2) . . . . ?
C027 C01S C02H Fe2 59.60(17) . . . . ?
C027 C01S C02H C026 0.7(3) . . . . ?
C027 C01S C02H C03G -178.5(2) . . . . ?
C028 C01Q C03H C03W -159.2(3) . . . . ?
C028 C01Q C03H C03Y 77.4(3) . . . . ?
C029 C01T C02G C034 -1.2(4) . . . . ?
C029 C036 C03D C034 -0.9(4) . . . . ?
C02A N3 C022 C01L -2.4(3) . . . . ?
C02B C01H C01P P2 -173.7(2) . . . . ?
C02B C01H C01P C02D 0.9(4) . . . . ?
C02B C02Y C03C C02D 0.8(4) . . . . ?
C02C C026 C02H Fe2 -58.72(16) . . . . ?
C02C C026 C02H C01S 0.1(3) . . . . ?
C02C C026 C02H C03G 179.3(2) . . . . ?
C02E C024 C02N C02P 1.6(4) . . . . ?
C02E C02Q C02U C02P 0.9(4) . . . . ?
C02F C030 C033 C02S 0.9(4) . . . . ?
C02G C01T C029 C036 1.3(4) . . . . ?
C02G C034 C03D C036 0.9(4) . . . . ?
C02H C01S C027 Fe2 -61.53(17) . . . . ?
C02H C01S C027 C02C -1.2(3) . . . . ?
C02H C026 C02C Fe2 61.39(17) . . . . ?
C02H C026 C02C C027 -0.8(3) . . . . ?
C02I P1 C01T C029 -179.0(2) . . . . ?
C02I P1 C01T C02G 1.6(2) . . . . ?
C02I P1 C031 C03B 22.1(2) . . . . ?
C02I P1 C031 C03K -159.0(2) . . . . ?
C02J P2 C01P C01H 101.5(2) . . . . ?
C02J P2 C01P C02D -73.0(2) . . . . ?
C02J P2 C02W C02I -138.84(17) . . . . ?
C02J C032 C035 C03U 0.2(4) . . . . ?
C02J C03E C03J C03U -0.7(4) . . . . ?
C02K N6 C01I C02O 0.0(3) . . . . ?
C02M P3 C01X C01V 111.36(18) . . . . ?
C02M P3 C01Z C01G -40.1(2) . . . . ?
C02M P3 C01Z C03A 138.8(2) . . . . ?
C02M C02S C033 C030 0.5(4) . . . . ?
C02N C024 C02E C02Q -1.2(4) . . . . ?
C02N C02P C02U C02Q -0.4(4) . . . . ?
C02O C01Y C021 C02K 0.4(4) . . . . ?
C02O C01Y C03I C047 -39.2(5) . . . . ?
C02O C01Y C03I C049 89.1(5) . . . . ?
C02R C01U C038 C03X -0.3(4) . . . . ?
C02S C02M C039 C02F 1.4(4) . . . . ?
C02V C01O C01R N4 -0.1(4) . . . . ?
C02W P2 C01P C01H -146.5(2) . . . . ?
C02W P2 C01P C02D 38.9(2) . . . . ?
C02W P2 C02J C032 -140.5(2) . . . . ?
C02W P2 C02J C03E 42.7(2) . . . . ?
C02Z C02V C03R C040 48.7(4) . . . . ?
C02Z C02V C03R C045 -77.3(4) . . . . ?
C030 C02F C039 C02M 0.0(4) . . . . ?
C031 P1 C01T C029 -67.7(2) . . . . ?
C031 P1 C01T C02G 112.8(2) . . . . ?
C031 P1 C02I C02W 70.36(18) . . . . ?
C031 C03B C03P C03S -1.2(5) . . . . ?
C032 C02J C03E C03J 1.1(4) . . . . ?
C032 C035 C03U C03J 0.2(4) . . . . ?
C037 C01G C01Z P3 177.8(2) . . . . ?
C037 C01G C01Z C03A -1.3(4) . . . . ?
C038 C01U C02R C03Q 0.7(4) . . . . ?
C039 C02F C030 C033 -1.1(5) . . . . ?
C039 C02M C02S C033 -1.7(4) . . . . ?
C03A C03N C03T C037 -0.8(5) . . . . ?
C03B C031 C03K C03F 0.9(4) . . . . ?
C03B C03P C03S C03F 2.1(5) . . . . ?
C03E C02J C032 C035 -0.9(4) . . . . ?
C03E C03J C03U C035 0.0(4) . . . . ?
C03H C01Q C028 C02A -179.4(2) . . . . ?
C03I C01Y C021 C02K 178.4(2) . . . . ?
C03I C01Y C02O C01I -179.8(2) . . . . ?
C03K C031 C03B C03P -0.3(4) . . . . ?
C03K C03F C03S C03P -1.5(5) . . . . ?
C03O C020 C023 C01W 178.1(2) . . . . ?
C03Q C03L C03X C038 1.0(5) . . . . ?
C03R C02V C02Z C01K 175.3(3) . . . . ?
C03S C03F C03K C031 0.0(5) . . . . ?
C03X C03L C03Q C02R -0.6(5) . . . . ?
C042 O01A C043 C044 179.9(3) . . . . ?
C043 O01A C042 C048 177.9(4) . . . . ?

_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 6.116
_oxdiff_exptl_absorpt_empirical_full_min 0.565
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2226477'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H118 Fe2 N6 P4 Ru, 2(F6 P)'
_chemical_formula_sum            'C104 H118 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         2078.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O F Cl Ni Fe P'
_chemical_oxdiff_usercomment     'C N O F Cl Ni Fe P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.2245(3)
_cell_length_b                   17.8873(3)
_cell_length_c                   19.2837(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.935(2)
_cell_angle_gamma                90
_cell_volume                     5261.03(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23906
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      59.9600
_cell_measurement_theta_min      2.1180
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.595
_exptl_absorpt_coefficient_mu    3.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09236
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32694
_diffrn_reflns_point_group_measured_fraction_full 0.716
_diffrn_reflns_point_group_measured_fraction_max 0.713
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.820
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00 102.00   0.50    0.05    --   76.11-125.00-150.00   70
  2  ω     29.00  55.00   0.50    0.05    --   76.11-125.00-150.00   52
  3  ω     54.00 150.00   0.50    0.05    --   76.11  19.00 123.00  192
  4  ω     -3.00  36.00   0.50    0.05    --   -0.94  19.00 123.00   78
  5  ω    -53.00 -20.00   0.50    0.05    --  -77.99  57.00 -60.00   66
  6  ω   -106.00   3.00   0.50    0.05    --  -77.99  19.00 123.00  218
  7  ω     42.00  79.00   0.50    0.05    --   -0.94  19.00 123.00   74
  8  ω    -89.00  -5.00   0.50    0.05    --  -77.99  57.00 -90.00  168
  9  ω    -71.00 -27.00   0.50    0.05    --  -77.99  38.00-120.00   88
 10  ω    -67.00 -15.00   0.50    0.05    --  -77.99  38.00 -90.00  104
 11  ω   -134.00 -93.00   0.50    0.05    --  -77.99 -19.00 -43.00   82
 12  ω    -69.00 -12.00   0.50    0.05    --   -0.94 -19.00 -43.00  114
 13  ω   -111.00 -30.00   0.50    0.05    --  -77.99 125.00  90.00  162
 14  ω     -7.00  36.00   0.50    0.05    --   -0.94 -99.00-180.00   86
;
_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      -0.0857418000
_diffrn_orient_matrix_UB_12      0.0144169000
_diffrn_orient_matrix_UB_13      -0.0313846000
_diffrn_orient_matrix_UB_21      0.0114624000
_diffrn_orient_matrix_UB_22      0.0122977000
_diffrn_orient_matrix_UB_23      -0.0646672000
_diffrn_orient_matrix_UB_31      -0.0151173000
_diffrn_orient_matrix_UB_32      -0.0723895000
_diffrn_orient_matrix_UB_33      -0.0170952000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.390
_reflns_Friedel_fraction_full    0.421
_reflns_Friedel_fraction_max     0.414
_reflns_number_gt                13387
_reflns_number_total             14260
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.957
_refine_diff_density_min         -2.690
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 3435 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.072(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         14260
_refine_ls_number_restraints     703
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²+0.0201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1467
_refine_special_details          ?
_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. Rigid bond restraints
 C013
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C013) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C013) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(Ru1) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N3) \\sim Ueq,
Uanis(N6) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C00R) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C00W) \\sim Ueq, Uanis(Fe1) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C014)
\\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(Fe2) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(P1)
\\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C02N) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C02S) \\sim Ueq, Uanis(C00T)
\\sim Ueq, Uanis(P4) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C026) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C03H) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C01X) \\sim Ueq,
Uanis(C00X) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C02B) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(C018) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C01I) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C036) \\sim Ueq,
Uanis(C03Q) \\sim Ueq, Uanis(C03O) \\sim Ueq, Uanis(C03S) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C02H) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C021) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C03E) \\sim Ueq,
Uanis(C03R) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C032) \\sim Ueq,
Uanis(C02I) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C01G) \\sim Ueq,
Uanis(C039) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C03K) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C02G) \\sim Ueq,
Uanis(C03B) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C027) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C02Z) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C03G) \\sim Ueq,
Uanis(C01S) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C02R) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(C035) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C03C) \\sim Ueq, Uanis(C03J) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C024) \\sim Ueq, Uanis(C031) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C013) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C018(H018), C02U(H02U), C037(H037), C03H(H03U)
4.b Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C017(H01A,H01B), C01X(H01F,H01I), C02L(H02D,H02E)
4.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00U(H00U), C00W(H00W), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C019(H019), C01C(H01C), C01D(H01D),
 C01E(H01E), C01G(H01G), C01H(H01H), C01J(H01J), C01K(H01K), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C021(H021), C023(H023), C024(H024), C027(H027), C029(H029),
 C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02M(H02M),
 C02O(H02O), C02Q(H02Q), C02R(H02R), C02T(H02T), C02Y(H02Y), C02Z(H02Z),
 C031(H031), C033(H033), C034(H034), C035(H035), C039(H039), C03A(H03M),
 C03B(H03N), C03C(H03O), C03D(H03P), C03G(H03T), C03J(H03V), C03K(H03W),
 C03L(H03X), C03P(H03Z), C3(H3), C11(H11)
4.d Idealised Me refined as rotating group:
 C02A(H02A,H02B,H02C), C02V(H02K,H02L,H02N), C02W(H02P,H02S,H02V), C030(H03A,
 H03B,H03C), C032(H03D,H03E,H03F), C036(H03G,H03H,H03I), C038(H03J,H03K,H03L),
 C03E(H03Q,H03R,H03S), C03O(H03Y,H,HA), C03Q(H03,HB,HC), C03R(H1,HD,HE),
 C03S(H2,HF,HG), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C6(H6A,
 H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.49109(3) -0.42103(3) -0.75119(2) 0.01046(12) Uani 1 1 d . U . . .
Fe2 Fe -0.77981(6) -0.57264(6) -0.84568(5) 0.0152(2) Uani 1 1 d . U . . .
Fe1 Fe -0.19223(6) -0.30331(5) -0.60385(5) 0.0140(2) Uani 1 1 d . U . . .
P2 P -0.20264(11) -0.34736(10) -0.49965(9) 0.0147(3) Uani 1 1 d . U . . .
P4 P -0.76097(11) -0.57778(10) -0.95346(9) 0.0157(3) Uani 1 1 d . U . . .
P1 P -0.12980(10) -0.41324(10) -0.60767(9) 0.0164(4) Uani 1 1 d . U . . .
P3 P -0.85623(11) -0.47224(10) -0.89009(9) 0.0156(4) Uani 1 1 d . U . . .
P5 P -0.31149(14) -0.67380(13) -0.46665(12) 0.0318(5) Uani 1 1 d . . . . .
P6 P -0.76947(15) -0.24676(13) -1.07062(11) 0.0335(5) Uani 1 1 d . . . . .
N1 N -0.3045(3) -0.3464(3) -0.6608(3) 0.0144(11) Uani 1 1 d . U . . .
F00D F -0.6985(4) -0.2969(4) -1.0120(3) 0.0510(15) Uani 1 1 d . . . . .
F00E F -0.2816(4) -0.6165(3) -0.5159(3) 0.0512(14) Uani 1 1 d . . . . .
N2 N -0.6729(4) -0.5113(3) -0.8138(3) 0.0139(11) Uani 1 1 d . U . . .
N5 N -0.4724(3) -0.4014(3) -0.8514(3) 0.0117(11) Uani 1 1 d . U . . .
N4 N -0.5547(3) -0.3166(3) -0.7654(3) 0.0150(12) Uani 1 1 d . U . . .
C1 C -0.3730(4) -0.3706(4) -0.6958(4) 0.0149(14) Uani 1 1 d . U . . .
N3 N -0.5092(3) -0.4361(3) -0.6499(3) 0.0139(12) Uani 1 1 d . U . . .
F00K F -0.8168(5) -0.3208(4) -1.1107(4) 0.077(2) Uani 1 1 d . . . . .
F00L F -0.7226(4) -0.1728(3) -1.0304(3) 0.0518(15) Uani 1 1 d . . . . .
N6 N -0.4234(4) -0.5235(3) -0.7406(3) 0.0177(12) Uani 1 1 d . U . . .
F00N F -0.8265(4) -0.2469(4) -1.0174(4) 0.0593(17) Uani 1 1 d . . . . .
F00O F -0.3460(4) -0.7299(4) -0.4187(3) 0.0627(18) Uani 1 1 d . . . . .
F00P F -0.3173(5) -0.6054(4) -0.4161(3) 0.070(2) Uani 1 1 d . . . . .
F00Q F -0.4119(4) -0.6575(4) -0.5177(3) 0.0562(15) Uani 1 1 d . . . . .
C00R C -0.5862(4) -0.4200(5) -0.6402(3) 0.0201(13) Uani 1 1 d . U . . .
H00R H -0.632697 -0.400793 -0.681077 0.024 Uiso 1 1 calc R U . . .
F00S F -0.2154(4) -0.6885(5) -0.4161(5) 0.088(3) Uani 1 1 d . . . . .
C00T C -0.3243(4) -0.6562(4) -0.7184(4) 0.0191(15) Uani 1 1 d . U . . .
C00U C -0.4452(4) -0.4647(4) -0.5909(4) 0.0165(14) Uani 1 1 d . U . . .
H00U H -0.389738 -0.475230 -0.595202 0.020 Uiso 1 1 calc R U . . .
C00V C -0.8551(5) -0.6687(5) -0.8445(4) 0.0261(17) Uani 1 1 d . U . . .
C00W C -0.5837(5) -0.1989(4) -0.7183(4) 0.0215(15) Uani 1 1 d . U . . .
H00W H -0.574923 -0.167470 -0.676675 0.026 Uiso 1 1 calc R U . . .
C00X C -0.1942(4) -0.4798(4) -0.5747(4) 0.0175(14) Uani 1 1 d . U . . .
H00A H -0.254409 -0.483465 -0.610794 0.021 Uiso 1 1 calc R U . . .
H00B H -0.166900 -0.529996 -0.569009 0.021 Uiso 1 1 calc R U . . .
F00Y F -0.8398(5) -0.1974(3) -1.1297(3) 0.086(3) Uani 1 1 d . . . . .
C00Z C -0.1841(4) -0.4242(5) -0.7615(4) 0.0238(14) Uani 1 1 d . U . . .
H00Z H -0.217228 -0.380413 -0.761551 0.029 Uiso 1 1 calc R U . . .
C010 C -0.1301(4) -0.4550(4) -0.6942(4) 0.0188(15) Uani 1 1 d . U . . .
C011 C -0.3941(5) -0.6478(4) -0.6932(4) 0.0227(16) Uani 1 1 d . U . . .
H011 H -0.409136 -0.687674 -0.667118 0.027 Uiso 1 1 calc R U . . .
C012 C -1.0140(5) -0.5455(5) -0.9666(4) 0.0246(16) Uani 1 1 d . U . . .
H012 H -0.982849 -0.590167 -0.947700 0.030 Uiso 1 1 calc R U . . .
C013 C -0.3572(4) -0.5324(4) -0.7673(3) 0.0153(13) Uani 1 1 d . U . . .
H013 H -0.344033 -0.492360 -0.794167 0.018 Uiso 1 1 calc R U . . .
C014 C -0.4571(5) -0.4792(4) -0.5248(4) 0.0221(15) Uani 1 1 d . U . . .
H014 H -0.410749 -0.500981 -0.485500 0.027 Uiso 1 1 calc R U . . .
C015 C -0.4426(5) -0.2705(4) -0.5017(4) 0.0263(16) Uani 1 1 d . U . . .
H015 H -0.488997 -0.240743 -0.532937 0.032 Uiso 1 1 calc R U . . .
C2 C -0.6083(5) -0.4765(4) -0.7971(4) 0.0154(14) Uani 1 1 d . U . . .
C017 C -0.8034(4) -0.4243(5) -0.9472(4) 0.0213(13) Uani 1 1 d . U . . .
H01A H -0.844613 -0.388015 -0.979910 0.026 Uiso 1 1 calc R U . . .
H01B H -0.751451 -0.396517 -0.915390 0.026 Uiso 1 1 calc R U . . .
C018 C -0.2644(5) -0.7236(5) -0.7030(4) 0.0265(17) Uani 1 1 d . U . . .
H018 H -0.244796 -0.732073 -0.746281 0.032 Uiso 1 1 calc R U . . .
C019 C -0.3690(4) -0.2866(4) -0.5218(4) 0.0171(14) Uani 1 1 d . U . . .
H019 H -0.365650 -0.267437 -0.566636 0.021 Uiso 1 1 calc R U . . .
C01A C -0.7989(5) -0.5895(5) -0.7441(4) 0.0232(16) Uani 1 1 d . U . . .
C01B C -0.8645(4) -0.4054(4) -0.8206(3) 0.0171(14) Uani 1 1 d . U . . .
C01C C -0.6049(4) -0.2937(4) -0.8334(3) 0.0159(13) Uani 1 1 d . U . . .
H01C H -0.613276 -0.326595 -0.873982 0.019 Uiso 1 1 calc R U . . .
C01D C -0.6447(5) -0.2240(4) -0.8463(4) 0.0208(15) Uani 1 1 d . U . . .
H01D H -0.678515 -0.209869 -0.895191 0.025 Uiso 1 1 calc R U . . .
C01E C -0.8759(5) -0.6101(4) -0.8055(4) 0.0231(16) Uani 1 1 d . U . . .
H01E H -0.931957 -0.587321 -0.817479 0.028 Uiso 1 1 calc R U . . .
C01F C -0.1192(4) -0.3213(4) -0.4124(4) 0.0201(15) Uani 1 1 d . U . . .
C01G C -0.5882(4) -0.6316(4) -0.8967(4) 0.0223(15) Uani 1 1 d . U . . .
H01G H -0.597220 -0.634543 -0.850579 0.027 Uiso 1 1 calc R U . . .
C01H C -0.5450(4) -0.2693(4) -0.7100(4) 0.0173(14) Uani 1 1 d . U . . .
H01H H -0.509441 -0.284421 -0.661841 0.021 Uiso 1 1 calc R U . . .
C01I C -0.9709(5) -0.4782(4) -0.9492(4) 0.0210(15) Uani 1 1 d . U . . .
C01J C -0.3080(4) -0.5965(4) -0.7578(4) 0.0194(15) Uani 1 1 d . U . . .
H01J H -0.262494 -0.599922 -0.778260 0.023 Uiso 1 1 calc R U . . .
C01K C -0.4869(5) -0.4334(4) -0.9769(3) 0.0224(15) Uani 1 1 d . U . . .
H01K H -0.507676 -0.467968 -1.016426 0.027 Uiso 1 1 calc R U . . .
C01L C -0.4428(4) -0.3684(4) -0.9850(4) 0.0192(15) Uani 1 1 d . U . . .
C01M C -0.6359(5) -0.1749(4) -0.7888(4) 0.0269(17) Uani 1 1 d . U . . .
C01N C -0.6006(4) -0.4298(4) -0.5749(4) 0.0215(14) Uani 1 1 d . U . . .
H01N H -0.654633 -0.414525 -0.570462 0.026 Uiso 1 1 calc R U . . .
C01O C -0.4146(4) -0.3222(4) -0.9248(4) 0.0205(15) Uani 1 1 d . U . . .
H01O H -0.383398 -0.277941 -0.927318 0.025 Uiso 1 1 calc R U . . .
C01P C -0.7958(5) -0.3557(4) -0.7863(4) 0.0213(15) Uani 1 1 d . U . . .
H01P H -0.747847 -0.350940 -0.803706 0.026 Uiso 1 1 calc R U . . .
C01Q C -0.0363(5) -0.3542(5) -0.3893(4) 0.0264(17) Uani 1 1 d . U . . .
H01Q H -0.024091 -0.392193 -0.418887 0.032 Uiso 1 1 calc R U . . .
C01R C -1.1035(5) -0.5504(5) -1.0119(4) 0.0289(18) Uani 1 1 d . U . . .
H01R H -1.132292 -0.597415 -1.022791 0.035 Uiso 1 1 calc R U . . .
C01S C -0.5081(5) -0.6529(5) -0.9028(5) 0.0304(18) Uani 1 1 d . U . . .
H01S H -0.462314 -0.669733 -0.860187 0.036 Uiso 1 1 calc R U . . .
C01T C -0.4418(4) -0.5831(4) -0.7052(4) 0.0197(14) Uani 1 1 d . U . . .
H01T H -0.489969 -0.579866 -0.687927 0.024 Uiso 1 1 calc R U . . .
C01U C -0.9338(5) -0.4112(5) -0.7943(4) 0.0254(16) Uani 1 1 d . U . . .
H01U H -0.980750 -0.444639 -0.816960 0.030 Uiso 1 1 calc R U . . .
C01V C -0.3006(4) -0.3307(4) -0.4762(4) 0.0172(14) Uani 1 1 d . U . . .
F01W F -0.3107(5) -0.7404(4) -0.5201(4) 0.078(2) Uani 1 1 d . . . . .
C01X C -0.1969(5) -0.4522(4) -0.5001(4) 0.0192(14) Uani 1 1 d . U . . .
H01F H -0.143808 -0.469301 -0.459998 0.023 Uiso 1 1 calc R U . . .
H01I H -0.248817 -0.473432 -0.491243 0.023 Uiso 1 1 calc R U . . .
C01Y C -0.8333(4) -0.6360(5) -1.0267(4) 0.0220(15) Uani 1 1 d . U . . .
C01Z C -0.6549(4) -0.6060(4) -0.9594(4) 0.0188(14) Uani 1 1 d . U . . .
C021 C -0.0824(5) -0.5199(4) -0.6967(4) 0.0237(16) Uani 1 1 d . U . . .
H021 H -0.045106 -0.541775 -0.652112 0.028 Uiso 1 1 calc R U . . .
C023 C 0.0042(5) -0.4938(4) -0.4992(5) 0.0289(17) Uani 1 1 d . U . . .
H023 H -0.040593 -0.528871 -0.501410 0.035 Uiso 1 1 calc R U . . .
C024 C -0.8670(5) -0.3200(4) -0.6999(4) 0.0275(17) Uani 1 1 d . U . . .
H024 H -0.867600 -0.291918 -0.658282 0.033 Uiso 1 1 calc R U . . .
C025 C -0.2404(4) -0.1969(4) -0.6453(4) 0.0183(14) Uani 1 1 d . U . . .
C026 C -0.7309(5) -0.6381(4) -0.7463(4) 0.0233(16) Uani 1 1 d . U . . .
C027 C -0.1892(5) -0.4573(5) -0.8272(5) 0.0309(19) Uani 1 1 d . U . . .
H027 H -0.225137 -0.435525 -0.872352 0.037 Uiso 1 1 calc R U . . .
C029 C -0.0895(5) -0.5517(5) -0.7626(5) 0.0327(19) Uani 1 1 d . U . . .
H029 H -0.056820 -0.595627 -0.763289 0.039 Uiso 1 1 calc R U . . .
C02A C -0.1837(5) -0.7067(5) -0.6349(4) 0.0287(18) Uani 1 1 d . U . . .
H02A H -0.202470 -0.696777 -0.592515 0.043 Uiso 1 1 calc R U . . .
H02B H -0.153221 -0.662805 -0.644545 0.043 Uiso 1 1 calc R U . . .
H02C H -0.144075 -0.749827 -0.624058 0.043 Uiso 1 1 calc R U . . .
C02B C -0.0163(4) -0.4343(4) -0.5469(4) 0.0206(15) Uani 1 1 d . U . . .
C02C C -0.1885(5) -0.2249(4) -0.6870(4) 0.0261(16) Uani 1 1 d . U . . .
C02D C -0.1000(5) -0.2164(4) -0.5641(4) 0.0228(15) Uani 1 1 d . U . . .
F02E F -0.7071(6) -0.2466(6) -1.1193(4) 0.095(3) Uani 1 1 d . . . . .
C02F C 0.0497(5) -0.3822(5) -0.5441(4) 0.0246(16) Uani 1 1 d . U . . .
H02F H 0.037217 -0.340593 -0.576701 0.029 Uiso 1 1 calc R U . . .
C02G C 0.0285(5) -0.3331(5) -0.3248(4) 0.0281(17) Uani 1 1 d . U . . .
H02G H 0.084199 -0.356698 -0.310925 0.034 Uiso 1 1 calc R U . . .
C02H C -0.3071(5) -0.3586(4) -0.4104(4) 0.0217(15) Uani 1 1 d . U . . .
H02H H -0.262118 -0.389933 -0.379643 0.026 Uiso 1 1 calc R U . . .
C02I C -0.8104(5) -0.7110(4) -1.0339(4) 0.0280(17) Uani 1 1 d . U . . .
H02I H -0.754329 -0.729030 -1.004535 0.034 Uiso 1 1 calc R U . . .
C02J C -0.7987(4) -0.3134(5) -0.7266(4) 0.0266(17) Uani 1 1 d . U . . .
H02J H -0.752450 -0.279381 -0.703674 0.032 Uiso 1 1 calc R U . . .
C02L C -0.7748(5) -0.4824(4) -0.9942(4) 0.0248(16) Uani 1 1 d . U . . .
H02D H -0.718715 -0.466137 -0.999101 0.030 Uiso 1 1 calc R U . . .
H02E H -0.819401 -0.484078 -1.044297 0.030 Uiso 1 1 calc R U . . .
C02M C -0.1337(5) -0.2674(5) -0.3649(4) 0.0299(18) Uani 1 1 d . U . . .
H02M H -0.189950 -0.245178 -0.376402 0.036 Uiso 1 1 calc R U . . .
C02N C -0.1850(5) -0.1895(4) -0.5705(4) 0.0210(15) Uani 1 1 d . U . . .
C02O C -0.1431(6) -0.5215(5) -0.8286(5) 0.034(2) Uani 1 1 d . U . . .
H02O H -0.147921 -0.544725 -0.874114 0.041 Uiso 1 1 calc R U . . .
C02Q C -0.5000(5) -0.4469(4) -0.9093(4) 0.0207(15) Uani 1 1 d . U . . .
H02Q H -0.530410 -0.491010 -0.904886 0.025 Uiso 1 1 calc R U . . .
C02R C -0.9344(6) -0.3682(5) -0.7353(4) 0.0322(19) Uani 1 1 d . U . . .
H02R H -0.982791 -0.372016 -0.718350 0.039 Uiso 1 1 calc R U . . .
C02S C -0.5358(5) -0.4624(4) -0.5147(4) 0.0220(15) Uani 1 1 d . U . . .
C02T C -0.9146(5) -0.6104(5) -1.0721(4) 0.0300(18) Uani 1 1 d . U . . .
H02T H -0.931048 -0.559790 -1.069466 0.036 Uiso 1 1 calc R U . . .
C02U C -0.4247(5) -0.3511(5) -1.0554(4) 0.0291(17) Uani 1 1 d . U . . .
H02U H -0.401096 -0.299038 -1.051422 0.035 Uiso 1 1 calc R U . . .
C02V C -0.6419(5) -0.6389(5) -0.6885(4) 0.0330(19) Uani 1 1 d . U . . .
H02K H -0.598849 -0.656591 -0.710119 0.050 Uiso 1 1 calc R U . . .
H02L H -0.641989 -0.672282 -0.648258 0.050 Uiso 1 1 calc R U . . .
H02N H -0.626361 -0.588159 -0.669182 0.050 Uiso 1 1 calc R U . . .
C02W C -0.7166(6) -0.7509(5) -0.8246(5) 0.038(2) Uani 1 1 d . U . . .
H02P H -0.735136 -0.758162 -0.878072 0.056 Uiso 1 1 calc R U . . .
H02S H -0.731224 -0.795531 -0.801610 0.056 Uiso 1 1 calc R U . . .
H02V H -0.653094 -0.742608 -0.804856 0.056 Uiso 1 1 calc R U . . .
C02X C -0.7619(5) -0.6858(4) -0.8083(4) 0.0292(18) Uani 1 1 d . U . . .
C02Y C -0.4469(5) -0.2983(5) -0.4361(4) 0.0272(17) Uani 1 1 d . U . . .
H02Y H -0.496879 -0.288292 -0.422507 0.033 Uiso 1 1 calc R U . . .
C02Z C 0.0861(5) -0.5051(5) -0.4484(5) 0.0325(18) Uani 1 1 d . U . . .
H02Z H 0.098589 -0.547531 -0.416852 0.039 Uiso 1 1 calc R U . . .
C030 C -0.7944(6) -0.5365(5) -0.6822(4) 0.0336(19) Uani 1 1 d . U . . .
H03A H -0.747655 -0.499920 -0.676711 0.050 Uiso 1 1 calc R U . . .
H03B H -0.782010 -0.564705 -0.636192 0.050 Uiso 1 1 calc R U . . .
H03C H -0.850590 -0.510490 -0.693493 0.050 Uiso 1 1 calc R U . . .
C031 C -1.1468(6) -0.4861(5) -1.0392(5) 0.042(2) Uani 1 1 d . U . . .
H031 H -1.205920 -0.488059 -1.071533 0.050 Uiso 1 1 calc R U . . .
C032 C -0.3065(6) -0.7953(5) -0.6880(5) 0.038(2) Uani 1 1 d . U . . .
H03D H -0.263480 -0.835919 -0.676681 0.057 Uiso 1 1 calc R U . . .
H03E H -0.356766 -0.808443 -0.731610 0.057 Uiso 1 1 calc R U . . .
H03F H -0.326434 -0.787453 -0.645886 0.057 Uiso 1 1 calc R U . . .
C033 C -0.8686(7) -0.7580(6) -1.0829(5) 0.042(2) Uani 1 1 d . U . . .
H033 H -0.852833 -0.808506 -1.087240 0.050 Uiso 1 1 calc R U . . .
C034 C 0.1336(5) -0.3923(5) -0.4930(5) 0.034(2) Uani 1 1 d . U . . .
H034 H 0.178785 -0.357898 -0.491646 0.041 Uiso 1 1 calc R U . . .
C035 C 0.0139(6) -0.2792(6) -0.2806(5) 0.041(2) Uani 1 1 d . U . . .
H035 H 0.058911 -0.264848 -0.236369 0.049 Uiso 1 1 calc R U . . .
C036 C -0.3547(7) -0.4038(6) -1.0619(5) 0.049(3) Uani 1 1 d . U . . .
H03G H -0.376809 -0.455241 -1.067045 0.074 Uiso 1 1 calc R U . . .
H03H H -0.302418 -0.399899 -1.017599 0.074 Uiso 1 1 calc R U . . .
H03I H -0.339506 -0.390441 -1.105372 0.074 Uiso 1 1 calc R U . . .
C037 C -0.5478(6) -0.4819(5) -0.4434(5) 0.038(2) Uani 1 1 d . U . . .
H037 H -0.492593 -0.466013 -0.403741 0.045 Uiso 1 1 calc R U . . .
C038 C -0.9183(5) -0.7187(5) -0.9020(5) 0.0316(18) Uani 1 1 d . U . . .
H03J H -0.976908 -0.696136 -0.918481 0.047 Uiso 1 1 calc R U . . .
H03K H -0.920717 -0.767898 -0.880431 0.047 Uiso 1 1 calc R U . . .
H03L H -0.898231 -0.724274 -0.944218 0.047 Uiso 1 1 calc R U . . .
C039 C -0.6396(5) -0.6022(5) -1.0264(4) 0.0290(17) Uani 1 1 d . U . . .
H039 H -0.684524 -0.584409 -1.069107 0.035 Uiso 1 1 calc R U . . .
C03A C -0.4938(5) -0.6500(5) -0.9696(5) 0.0343(19) Uani 1 1 d . U . . .
H03M H -0.439437 -0.665632 -0.973170 0.041 Uiso 1 1 calc R U . . .
C03B C -0.0664(6) -0.2462(6) -0.3011(5) 0.042(2) Uani 1 1 d . U . . .
H03N H -0.076750 -0.207704 -0.271091 0.050 Uiso 1 1 calc R U . . .
C03C C 0.1517(5) -0.4512(5) -0.4448(5) 0.037(2) Uani 1 1 d . U . . .
H03O H 0.208486 -0.456082 -0.408689 0.044 Uiso 1 1 calc R U . . .
C03D C -0.3786(5) -0.3408(5) -0.3901(4) 0.0250(16) Uani 1 1 d . U . . .
H03P H -0.380914 -0.357793 -0.344086 0.030 Uiso 1 1 calc R U . . .
C03E C -0.6207(8) -0.4391(7) -0.4297(6) 0.059(3) Uani 1 1 d . U . . .
H03Q H -0.603827 -0.386447 -0.420513 0.088 Uiso 1 1 calc R U . . .
H03R H -0.631555 -0.460035 -0.386673 0.088 Uiso 1 1 calc R U . . .
H03S H -0.674057 -0.442990 -0.473075 0.088 Uiso 1 1 calc R U . . .
C03G C -0.9720(6) -0.6598(7) -1.1219(5) 0.047(2) Uani 1 1 d . U . . .
H03T H -1.027179 -0.641609 -1.153079 0.057 Uiso 1 1 calc R U . . .
C03H C -0.6839(6) -0.1023(5) -0.8013(5) 0.040(2) Uani 1 1 d . U . . .
H03U H -0.694732 -0.088217 -0.853863 0.048 Uiso 1 1 calc R U . . .
C03J C -0.9522(7) -0.7313(7) -1.1271(5) 0.050(3) Uani 1 1 d . U . . .
H03V H -0.993503 -0.763880 -1.159935 0.060 Uiso 1 1 calc R U . . .
C03K C -1.0185(5) -0.4136(5) -0.9780(5) 0.041(2) Uani 1 1 d . U . . .
H03W H -0.990728 -0.366090 -0.968272 0.049 Uiso 1 1 calc R U . . .
C03L C -0.5608(5) -0.6237(5) -1.0313(5) 0.0315(18) Uani 1 1 d . U . . .
H03X H -0.551733 -0.620638 -1.077340 0.038 Uiso 1 1 calc R U . . .
C03O C -0.7751(8) -0.1150(7) -0.7941(7) 0.064(3) Uani 1 1 d . U . . .
H03Y H -0.804458 -0.156851 -0.825706 0.097 Uiso 1 1 calc R U . . .
H H -0.810626 -0.069685 -0.809422 0.097 Uiso 1 1 calc R U . . .
HA H -0.767897 -0.126511 -0.742699 0.097 Uiso 1 1 calc R U . . .
C03P C -1.1061(6) -0.4188(7) -1.0207(6) 0.058(3) Uani 1 1 d . U . . .
H03Z H -1.138685 -0.374339 -1.037617 0.069 Uiso 1 1 calc R U . . .
C03Q C -0.5068(6) -0.3549(7) -1.1232(4) 0.047(2) Uani 1 1 d . U . . .
H03 H -0.493968 -0.335610 -1.165957 0.071 Uiso 1 1 calc R U . . .
HB H -0.553014 -0.324498 -1.115072 0.071 Uiso 1 1 calc R U . . .
HC H -0.526560 -0.406859 -1.132239 0.071 Uiso 1 1 calc R U . . .
C03R C -0.5528(7) -0.5631(6) -0.4363(6) 0.048(2) Uani 1 1 d . U . . .
H1 H -0.613293 -0.579656 -0.460953 0.073 Uiso 1 1 calc R U . . .
HD H -0.534012 -0.576559 -0.383926 0.073 Uiso 1 1 calc R U . . .
HE H -0.514320 -0.587325 -0.459178 0.073 Uiso 1 1 calc R U . . .
C03S C -0.6375(11) -0.0395(7) -0.7564(8) 0.095(5) Uani 1 1 d . U . . .
H2 H -0.630112 -0.048799 -0.704524 0.143 Uiso 1 1 calc R U . . .
HF H -0.671558 0.006454 -0.772857 0.143 Uiso 1 1 calc R U . . .
HG H -0.579879 -0.033902 -0.761652 0.143 Uiso 1 1 calc R U . . .
C3 C -0.1046(5) -0.2380(5) -0.6365(4) 0.0259(16) Uani 1 1 d . U . . .
H3 H -0.057217 -0.258319 -0.648740 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0187(5) -0.2079(5) -0.4980(4) 0.0288(18) Uani 1 1 d . U . . .
H5A H -0.034863 -0.197115 -0.454489 0.043 Uiso 1 1 calc R U . . .
H5B H 0.016706 -0.166747 -0.506254 0.043 Uiso 1 1 calc R U . . .
H5C H 0.015303 -0.254387 -0.490003 0.043 Uiso 1 1 calc R U . . .
C9 C -0.3337(5) -0.1704(4) -0.6776(4) 0.0287(17) Uani 1 1 d . U . . .
H9A H -0.335000 -0.120932 -0.699790 0.043 Uiso 1 1 calc R U . . .
H9B H -0.359586 -0.167351 -0.638615 0.043 Uiso 1 1 calc R U . . .
H9C H -0.367428 -0.205732 -0.715572 0.043 Uiso 1 1 calc R U . . .
C10 C -0.2171(6) -0.2304(5) -0.7684(4) 0.035(2) Uani 1 1 d . U . . .
H10A H -0.273377 -0.256778 -0.786887 0.053 Uiso 1 1 calc R U . . .
H10B H -0.173111 -0.257985 -0.782551 0.053 Uiso 1 1 calc R U . . .
H10C H -0.223862 -0.180081 -0.789769 0.053 Uiso 1 1 calc R U . . .
C6 C -0.2088(6) -0.1497(5) -0.5102(5) 0.0348(19) Uani 1 1 d . U . . .
H6A H -0.210917 -0.095645 -0.518920 0.052 Uiso 1 1 calc R U . . .
H6B H -0.164433 -0.160724 -0.462096 0.052 Uiso 1 1 calc R U . . .
H6C H -0.266210 -0.167067 -0.510588 0.052 Uiso 1 1 calc R U . . .
C11 C -0.4303(5) -0.3385(4) -0.8608(4) 0.0197(14) Uani 1 1 d . U . . .
H11 H -0.410841 -0.304024 -0.821064 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N5 2.085(5) . ?
Ru1 N4 2.107(6) . ?
Ru1 C1 2.058(7) . ?
Ru1 N3 2.089(5) . ?
Ru1 N6 2.111(6) . ?
Ru1 C2 2.059(7) . ?
Fe2 P4 2.2033(19) . ?
Fe2 P3 2.184(2) . ?
Fe2 N2 1.965(6) . ?
Fe2 C00V 2.113(7) . ?
Fe2 C01A 2.107(7) . ?
Fe2 C01E 2.075(7) . ?
Fe2 C026 2.154(7) . ?
Fe2 C02X 2.135(8) . ?
Fe1 P2 2.2178(19) . ?
Fe1 P1 2.225(2) . ?
Fe1 N1 1.937(5) . ?
Fe1 C025 2.109(7) . ?
Fe1 C02C 2.147(8) . ?
Fe1 C02D 2.111(7) . ?
Fe1 C02N 2.126(7) . ?
Fe1 C3 2.097(8) . ?
P2 C01F 1.825(7) . ?
P2 C01V 1.819(7) . ?
P2 C01X 1.878(7) . ?
P4 C01Y 1.824(7) . ?
P4 C01Z 1.834(7) . ?
P4 C02L 1.860(8) . ?
P1 C00X 1.834(7) . ?
P1 C010 1.827(7) . ?
P1 C02B 1.854(7) . ?
P3 C017 1.824(7) . ?
P3 C01B 1.834(7) . ?
P3 C01I 1.824(7) . ?
P5 F00E 1.582(6) . ?
P5 F00O 1.591(6) . ?
P5 F00P 1.588(7) . ?
P5 F00Q 1.617(6) . ?
P5 F00S 1.553(6) . ?
P5 F01W 1.579(7) . ?
P6 F00D 1.588(5) . ?
P6 F00K 1.592(7) . ?
P6 F00L 1.590(6) . ?
P6 F00N 1.600(6) . ?
P6 F00Y 1.579(6) . ?
P6 F02E 1.598(7) . ?
N1 C1 1.169(8) . ?
N2 C2 1.166(9) . ?
N5 C02Q 1.329(9) . ?
N5 C11 1.360(9) . ?
N4 C01C 1.350(8) . ?
N4 C01H 1.330(9) . ?
N3 C00R 1.355(8) . ?
N3 C00U 1.353(8) . ?
N6 C013 1.350(8) . ?
N6 C01T 1.354(9) . ?
C00R H00R 0.9500 . ?
C00R C01N 1.369(9) . ?
C00T C011 1.385(10) . ?
C00T C018 1.514(10) . ?
C00T C01J 1.388(10) . ?
C00U H00U 0.9500 . ?
C00U C014 1.378(10) . ?
C00V C01E 1.397(12) . ?
C00V C02X 1.466(11) . ?
C00V C038 1.518(10) . ?
C00W H00W 0.9500 . ?
C00W C01H 1.392(10) . ?
C00W C01M 1.402(10) . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00X C01X 1.537(10) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.407(10) . ?
C00Z C027 1.375(10) . ?
C010 C021 1.405(10) . ?
C011 H011 0.9500 . ?
C011 C01T 1.367(10) . ?
C012 H012 0.9500 . ?
C012 C01I 1.375(11) . ?
C012 C01R 1.419(10) . ?
C013 H013 0.9500 . ?
C013 C01J 1.372(10) . ?
C014 H014 0.9500 . ?
C014 C02S 1.389(11) . ?
C015 H015 0.9500 . ?
C015 C019 1.404(10) . ?
C015 C02Y 1.384(11) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C017 C02L 1.550(10) . ?
C018 H018 1.0000 . ?
C018 C02A 1.536(10) . ?
C018 C032 1.526(12) . ?
C019 H019 0.9500 . ?
C019 C01V 1.400(9) . ?
C01A C01E 1.446(10) . ?
C01A C026 1.416(11) . ?
C01A C030 1.506(12) . ?
C01B C01P 1.403(9) . ?
C01B C01U 1.386(9) . ?
C01C H01C 0.9500 . ?
C01C C01D 1.387(10) . ?
C01D H01D 0.9500 . ?
C01D C01M 1.383(11) . ?
C01E H01E 0.9500 . ?
C01F C01Q 1.395(11) . ?
C01F C02M 1.404(10) . ?
C01G H01G 0.9500 . ?
C01G C01S 1.399(10) . ?
C01G C01Z 1.396(10) . ?
C01H H01H 0.9500 . ?
C01I C03K 1.395(12) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C01L 1.401(10) . ?
C01K C02Q 1.412(9) . ?
C01L C01O 1.371(10) . ?
C01L C02U 1.514(10) . ?
C01M C03H 1.491(11) . ?
C01N H01N 0.9500 . ?
C01N C02S 1.401(10) . ?
C01O H01O 0.9500 . ?
C01O C11 1.374(10) . ?
C01P H01P 0.9500 . ?
C01P C02J 1.392(11) . ?
C01Q H01Q 0.9500 . ?
C01Q C02G 1.380(9) . ?
C01R H01R 0.9500 . ?
C01R C031 1.357(13) . ?
C01S H01S 0.9500 . ?
C01S C03A 1.384(12) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C02R 1.376(11) . ?
C01V C02H 1.400(10) . ?
C01X H01F 0.9900 . ?
C01X H01I 0.9900 . ?
C01Y C02I 1.410(11) . ?
C01Y C02T 1.389(10) . ?
C01Z C039 1.397(10) . ?
C021 H021 0.9500 . ?
C021 C029 1.361(11) . ?
C023 H023 0.9500 . ?
C023 C02B 1.372(11) . ?
C023 C02Z 1.371(11) . ?
C024 H024 0.9500 . ?
C024 C02J 1.376(11) . ?
C024 C02R 1.378(11) . ?
C025 C02C 1.438(10) . ?
C025 C02N 1.422(9) . ?
C025 C9 1.504(10) . ?
C026 C02V 1.494(9) . ?
C026 C02X 1.414(11) . ?
C027 H027 0.9500 . ?
C027 C02O 1.376(13) . ?
C029 H029 0.9500 . ?
C029 C02O 1.383(13) . ?
C02A H02A 0.9800 . ?
C02A H02B 0.9800 . ?
C02A H02C 0.9800 . ?
C02B C02F 1.407(10) . ?
C02C C3 1.397(11) . ?
C02C C10 1.482(10) . ?
C02D C02N 1.425(11) . ?
C02D C3 1.426(10) . ?
C02D C5 1.498(9) . ?
C02F H02F 0.9500 . ?
C02F C034 1.394(10) . ?
C02G H02G 0.9500 . ?
C02G C035 1.359(12) . ?
C02H H02H 0.9500 . ?
C02H C03D 1.383(10) . ?
C02I H02I 0.9500 . ?
C02I C033 1.373(12) . ?
C02J H02J 0.9500 . ?
C02L H02D 0.9900 . ?
C02L H02E 0.9900 . ?
C02M H02M 0.9500 . ?
C02M C03B 1.390(10) . ?
C02N C6 1.522(11) . ?
C02O H02O 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02S C037 1.494(11) . ?
C02T H02T 0.9500 . ?
C02T C03G 1.400(12) . ?
C02U H02U 1.0000 . ?
C02U C036 1.514(13) . ?
C02U C03Q 1.517(11) . ?
C02V H02K 0.9800 . ?
C02V H02L 0.9800 . ?
C02V H02N 0.9800 . ?
C02W H02P 0.9800 . ?
C02W H02S 0.9800 . ?
C02W H02V 0.9800 . ?
C02W C02X 1.468(12) . ?
C02Y H02Y 0.9500 . ?
C02Y C03D 1.387(11) . ?
C02Z H02Z 0.9500 . ?
C02Z C03C 1.420(12) . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H031 0.9500 . ?
C031 C03P 1.360(14) . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 H033 0.9500 . ?
C033 C03J 1.416(15) . ?
C034 H034 0.9500 . ?
C034 C03C 1.371(13) . ?
C035 H035 0.9500 . ?
C035 C03B 1.361(13) . ?
C036 H03G 0.9800 . ?
C036 H03H 0.9800 . ?
C036 H03I 0.9800 . ?
C037 H037 1.0000 . ?
C037 C03E 1.505(13) . ?
C037 C03R 1.463(13) . ?
C038 H03J 0.9800 . ?
C038 H03K 0.9800 . ?
C038 H03L 0.9800 . ?
C039 H039 0.9500 . ?
C039 C03L 1.369(11) . ?
C03A H03M 0.9500 . ?
C03A C03L 1.392(12) . ?
C03B H03N 0.9500 . ?
C03C H03O 0.9500 . ?
C03D H03P 0.9500 . ?
C03E H03Q 0.9800 . ?
C03E H03R 0.9800 . ?
C03E H03S 0.9800 . ?
C03G H03T 0.9500 . ?
C03G C03J 1.330(16) . ?
C03H H03U 1.0000 . ?
C03H C03O 1.549(15) . ?
C03H C03S 1.461(16) . ?
C03J H03V 0.9500 . ?
C03K H03W 0.9500 . ?
C03K C03P 1.381(11) . ?
C03L H03X 0.9500 . ?
C03O H03Y 0.9800 . ?
C03O H 0.9800 . ?
C03O HA 0.9800 . ?
C03P H03Z 0.9500 . ?
C03Q H03 0.9800 . ?
C03Q HB 0.9800 . ?
C03Q HC 0.9800 . ?
C03R H1 0.9800 . ?
C03R HD 0.9800 . ?
C03R HE 0.9800 . ?
C03S H2 0.9800 . ?
C03S HF 0.9800 . ?
C03S HG 0.9800 . ?
C3 H3 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 H11 0.9500 . ?

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 N4 87.1(2) . . ?
N5 Ru1 N3 177.7(2) . . ?
N5 Ru1 N6 90.0(2) . . ?
N4 Ru1 N6 176.8(2) . . ?
C1 Ru1 N5 90.2(2) . . ?
C1 Ru1 N4 90.4(2) . . ?
C1 Ru1 N3 88.5(2) . . ?
C1 Ru1 N6 88.2(2) . . ?
C1 Ru1 C2 174.4(3) . . ?
N3 Ru1 N4 91.0(2) . . ?
N3 Ru1 N6 91.8(2) . . ?
C2 Ru1 N5 95.1(2) . . ?
C2 Ru1 N4 91.8(2) . . ?
C2 Ru1 N3 86.3(2) . . ?
C2 Ru1 N6 89.8(2) . . ?
P3 Fe2 P4 84.68(7) . . ?
N2 Fe2 P4 85.79(16) . . ?
N2 Fe2 P3 89.20(17) . . ?
N2 Fe2 C00V 154.5(3) . . ?
N2 Fe2 C01A 100.6(2) . . ?
N2 Fe2 C01E 139.4(3) . . ?
N2 Fe2 C026 90.4(2) . . ?
N2 Fe2 C02X 114.8(3) . . ?
C00V Fe2 P4 104.1(2) . . ?
C00V Fe2 P3 114.8(2) . . ?
C00V Fe2 C026 65.6(3) . . ?
C00V Fe2 C02X 40.4(3) . . ?
C01A Fe2 P4 169.3(2) . . ?
C01A Fe2 P3 103.8(2) . . ?
C01A Fe2 C00V 66.7(3) . . ?
C01A Fe2 C026 38.8(3) . . ?
C01A Fe2 C02X 66.2(3) . . ?
C01E Fe2 P4 134.6(2) . . ?
C01E Fe2 P3 90.8(2) . . ?
C01E Fe2 C00V 39.0(3) . . ?
C01E Fe2 C01A 40.5(3) . . ?
C01E Fe2 C026 65.7(3) . . ?
C01E Fe2 C02X 66.5(3) . . ?
C026 Fe2 P4 133.6(2) . . ?
C026 Fe2 P3 141.6(2) . . ?
C02X Fe2 P4 103.4(2) . . ?
C02X Fe2 P3 154.9(2) . . ?
C02X Fe2 C026 38.5(3) . . ?
P2 Fe1 P1 83.81(7) . . ?
N1 Fe1 P2 91.44(17) . . ?
N1 Fe1 P1 88.85(18) . . ?
N1 Fe1 C025 89.4(3) . . ?
N1 Fe1 C02C 95.6(3) . . ?
N1 Fe1 C02D 155.7(3) . . ?
N1 Fe1 C02N 119.8(3) . . ?
N1 Fe1 C3 130.8(3) . . ?
C025 Fe1 P2 122.09(19) . . ?
C025 Fe1 P1 154.08(19) . . ?
C025 Fe1 C02C 39.5(3) . . ?
C025 Fe1 C02D 66.3(3) . . ?
C025 Fe1 C02N 39.2(3) . . ?
C02C Fe1 P2 159.9(2) . . ?
C02C Fe1 P1 115.1(2) . . ?
C02D Fe1 P2 101.3(2) . . ?
C02D Fe1 P1 112.9(2) . . ?
C02D Fe1 C02C 66.0(3) . . ?
C02D Fe1 C02N 39.3(3) . . ?
C02N Fe1 P2 94.57(19) . . ?
C02N Fe1 P1 151.3(2) . . ?
C02N Fe1 C02C 65.6(3) . . ?
C3 Fe1 P2 137.7(2) . . ?
C3 Fe1 P1 96.9(2) . . ?
C3 Fe1 C025 65.4(3) . . ?
C3 Fe1 C02C 38.4(3) . . ?
C3 Fe1 C02D 39.6(3) . . ?
C3 Fe1 C02N 65.4(3) . . ?
C01F P2 Fe1 118.9(2) . . ?
C01F P2 C01X 103.7(3) . . ?
C01V P2 Fe1 120.6(2) . . ?
C01V P2 C01F 99.5(3) . . ?
C01V P2 C01X 102.3(3) . . ?
C01X P2 Fe1 109.4(2) . . ?
C01Y P4 Fe2 119.7(2) . . ?
C01Y P4 C01Z 99.4(3) . . ?
C01Y P4 C02L 104.1(4) . . ?
C01Z P4 Fe2 120.3(2) . . ?
C01Z P4 C02L 101.9(3) . . ?
C02L P4 Fe2 109.0(2) . . ?
C00X P1 Fe1 104.1(2) . . ?
C00X P1 C02B 102.1(3) . . ?
C010 P1 Fe1 122.2(3) . . ?
C010 P1 C00X 103.1(3) . . ?
C010 P1 C02B 100.8(3) . . ?
C02B P1 Fe1 121.6(2) . . ?
C017 P3 Fe2 107.6(2) . . ?
C017 P3 C01B 107.5(3) . . ?
C017 P3 C01I 103.9(3) . . ?
C01B P3 Fe2 115.0(2) . . ?
C01I P3 Fe2 121.3(3) . . ?
C01I P3 C01B 100.4(3) . . ?
F00E P5 F00O 177.4(4) . . ?
F00E P5 F00P 87.9(4) . . ?
F00E P5 F00Q 88.3(3) . . ?
F00O P5 F00Q 89.2(3) . . ?
F00P P5 F00O 91.3(4) . . ?
F00P P5 F00Q 88.6(4) . . ?
F00S P5 F00E 92.2(4) . . ?
F00S P5 F00O 90.3(4) . . ?
F00S P5 F00P 90.1(5) . . ?
F00S P5 F00Q 178.6(5) . . ?
F00S P5 F01W 93.0(5) . . ?
F01W P5 F00E 91.4(3) . . ?
F01W P5 F00O 89.2(4) . . ?
F01W P5 F00P 176.8(4) . . ?
F01W P5 F00Q 88.3(4) . . ?
F00D P6 F00K 89.3(4) . . ?
F00D P6 F00L 90.7(3) . . ?
F00D P6 F00N 88.8(3) . . ?
F00D P6 F02E 88.3(4) . . ?
F00K P6 F00N 91.2(4) . . ?
F00K P6 F02E 90.8(5) . . ?
F00L P6 F00K 179.7(4) . . ?
F00L P6 F00N 88.5(3) . . ?
F00L P6 F02E 89.5(4) . . ?
F00Y P6 F00D 179.3(4) . . ?
F00Y P6 F00K 90.2(3) . . ?
F00Y P6 F00L 89.7(3) . . ?
F00Y P6 F00N 91.7(4) . . ?
F00Y P6 F02E 91.2(5) . . ?
F02E P6 F00N 176.4(4) . . ?
C1 N1 Fe1 178.3(6) . . ?
C2 N2 Fe2 177.1(5) . . ?
C02Q N5 Ru1 124.1(4) . . ?
C02Q N5 C11 115.8(6) . . ?
C11 N5 Ru1 120.1(4) . . ?
C01C N4 Ru1 120.1(5) . . ?
C01H N4 Ru1 122.7(4) . . ?
C01H N4 C01C 117.1(6) . . ?
N1 C1 Ru1 175.0(6) . . ?
C00R N3 Ru1 122.1(4) . . ?
C00U N3 Ru1 121.5(4) . . ?
C00U N3 C00R 116.3(5) . . ?
C013 N6 Ru1 121.4(5) . . ?
C013 N6 C01T 116.1(6) . . ?
C01T N6 Ru1 122.4(5) . . ?
N3 C00R H00R 118.2 . . ?
N3 C00R C01N 123.7(6) . . ?
C01N C00R H00R 118.2 . . ?
C011 C00T C018 124.4(7) . . ?
C011 C00T C01J 116.2(6) . . ?
C01J C00T C018 119.4(6) . . ?
N3 C00U H00U 118.6 . . ?
N3 C00U C014 122.7(6) . . ?
C014 C00U H00U 118.6 . . ?
C01E C00V Fe2 69.0(4) . . ?
C01E C00V C02X 107.4(7) . . ?
C01E C00V C038 127.4(7) . . ?
C02X C00V Fe2 70.6(4) . . ?
C02X C00V C038 123.8(8) . . ?
C038 C00V Fe2 136.1(5) . . ?
C01H C00W H00W 120.4 . . ?
C01H C00W C01M 119.3(7) . . ?
C01M C00W H00W 120.4 . . ?
P1 C00X H00A 110.0 . . ?
P1 C00X H00B 110.0 . . ?
H00A C00X H00B 108.4 . . ?
C01X C00X P1 108.5(5) . . ?
C01X C00X H00A 110.0 . . ?
C01X C00X H00B 110.0 . . ?
C010 C00Z H00Z 119.9 . . ?
C027 C00Z H00Z 119.9 . . ?
C027 C00Z C010 120.3(8) . . ?
C00Z C010 P1 119.3(6) . . ?
C021 C010 P1 122.6(6) . . ?
C021 C010 C00Z 118.0(6) . . ?
C00T C011 H011 119.5 . . ?
C01T C011 C00T 121.0(7) . . ?
C01T C011 H011 119.5 . . ?
C01I C012 H012 118.9 . . ?
C01I C012 C01R 122.2(8) . . ?
C01R C012 H012 118.9 . . ?
N6 C013 H013 118.3 . . ?
N6 C013 C01J 123.4(6) . . ?
C01J C013 H013 118.3 . . ?
C00U C014 H014 119.5 . . ?
C00U C014 C02S 121.0(6) . . ?
C02S C014 H014 119.5 . . ?
C019 C015 H015 120.3 . . ?
C02Y C015 H015 120.3 . . ?
C02Y C015 C019 119.4(7) . . ?
N2 C2 Ru1 171.1(5) . . ?
P3 C017 H01A 109.8 . . ?
P3 C017 H01B 109.8 . . ?
H01A C017 H01B 108.2 . . ?
C02L C017 P3 109.5(5) . . ?
C02L C017 H01A 109.8 . . ?
C02L C017 H01B 109.8 . . ?
C00T C018 H018 108.8 . . ?
C00T C018 C02A 108.3(6) . . ?
C00T C018 C032 114.0(7) . . ?
C02A C018 H018 108.8 . . ?
C032 C018 H018 108.8 . . ?
C032 C018 C02A 108.0(6) . . ?
C015 C019 H019 119.7 . . ?
C01V C019 C015 120.7(7) . . ?
C01V C019 H019 119.7 . . ?
C01E C01A Fe2 68.6(4) . . ?
C01E C01A C030 127.2(7) . . ?
C026 C01A Fe2 72.4(4) . . ?
C026 C01A C01E 106.5(7) . . ?
C026 C01A C030 125.6(6) . . ?
C030 C01A Fe2 131.6(5) . . ?
C01P C01B P3 120.9(5) . . ?
C01U C01B P3 119.3(5) . . ?
C01U C01B C01P 119.2(6) . . ?
N4 C01C H01C 118.8 . . ?
N4 C01C C01D 122.4(6) . . ?
C01D C01C H01C 118.8 . . ?
C01C C01D H01D 119.5 . . ?
C01M C01D C01C 120.9(6) . . ?
C01M C01D H01D 119.5 . . ?
Fe2 C01E H01E 123.3 . . ?
C00V C01E Fe2 72.0(4) . . ?
C00V C01E C01A 109.4(7) . . ?
C00V C01E H01E 125.3 . . ?
C01A C01E Fe2 71.0(4) . . ?
C01A C01E H01E 125.3 . . ?
C01Q C01F P2 121.2(5) . . ?
C01Q C01F C02M 116.1(6) . . ?
C02M C01F P2 122.7(5) . . ?
C01S C01G H01G 120.5 . . ?
C01Z C01G H01G 120.5 . . ?
C01Z C01G C01S 118.9(7) . . ?
N4 C01H C00W 123.9(6) . . ?
N4 C01H H01H 118.1 . . ?
C00W C01H H01H 118.1 . . ?
C012 C01I P3 121.9(6) . . ?
C012 C01I C03K 117.5(7) . . ?
C03K C01I P3 120.6(6) . . ?
C00T C01J H01J 119.8 . . ?
C013 C01J C00T 120.3(6) . . ?
C013 C01J H01J 119.8 . . ?
C01L C01K H01K 120.4 . . ?
C01L C01K C02Q 119.3(6) . . ?
C02Q C01K H01K 120.4 . . ?
C01K C01L C02U 122.2(7) . . ?
C01O C01L C01K 116.1(6) . . ?
C01O C01L C02U 121.7(7) . . ?
C00W C01M C03H 122.2(7) . . ?
C01D C01M C00W 116.5(7) . . ?
C01D C01M C03H 121.2(7) . . ?
C00R C01N H01N 120.0 . . ?
C00R C01N C02S 120.1(6) . . ?
C02S C01N H01N 120.0 . . ?
C01L C01O H01O 119.2 . . ?
C01L C01O C11 121.5(7) . . ?
C11 C01O H01O 119.2 . . ?
C01B C01P H01P 120.4 . . ?
C02J C01P C01B 119.3(6) . . ?
C02J C01P H01P 120.4 . . ?
C01F C01Q H01Q 119.1 . . ?
C02G C01Q C01F 121.8(7) . . ?
C02G C01Q H01Q 119.1 . . ?
C012 C01R H01R 120.9 . . ?
C031 C01R C012 118.1(8) . . ?
C031 C01R H01R 120.9 . . ?
C01G C01S H01S 119.2 . . ?
C03A C01S C01G 121.6(8) . . ?
C03A C01S H01S 119.2 . . ?
N6 C01T C011 122.9(7) . . ?
N6 C01T H01T 118.5 . . ?
C011 C01T H01T 118.5 . . ?
C01B C01U H01U 120.1 . . ?
C02R C01U C01B 119.8(7) . . ?
C02R C01U H01U 120.1 . . ?
C019 C01V P2 120.6(5) . . ?
C019 C01V C02H 118.8(6) . . ?
C02H C01V P2 120.5(5) . . ?
P2 C01X H01F 109.7 . . ?
P2 C01X H01I 109.7 . . ?
C00X C01X P2 110.0(5) . . ?
C00X C01X H01F 109.7 . . ?
C00X C01X H01I 109.7 . . ?
H01F C01X H01I 108.2 . . ?
C02I C01Y P4 119.9(6) . . ?
C02T C01Y P4 121.4(7) . . ?
C02T C01Y C02I 118.5(7) . . ?
C01G C01Z P4 120.1(5) . . ?
C01G C01Z C039 119.2(7) . . ?
C039 C01Z P4 120.7(6) . . ?
C010 C021 H021 119.8 . . ?
C029 C021 C010 120.3(8) . . ?
C029 C021 H021 119.8 . . ?
C02B C023 H023 118.4 . . ?
C02Z C023 H023 118.4 . . ?
C02Z C023 C02B 123.2(8) . . ?
C02J C024 H024 120.9 . . ?
C02J C024 C02R 118.2(7) . . ?
C02R C024 H024 120.9 . . ?
C02C C025 Fe1 71.7(4) . . ?
C02C C025 C9 125.2(6) . . ?
C02N C025 Fe1 71.0(4) . . ?
C02N C025 C02C 108.1(6) . . ?
C02N C025 C9 126.2(7) . . ?
C9 C025 Fe1 129.2(5) . . ?
C01A C026 Fe2 68.8(4) . . ?
C01A C026 C02V 123.2(7) . . ?
C02V C026 Fe2 129.6(5) . . ?
C02X C026 Fe2 70.0(4) . . ?
C02X C026 C01A 109.8(6) . . ?
C02X C026 C02V 126.9(8) . . ?
C00Z C027 H027 119.5 . . ?
C00Z C027 C02O 120.9(8) . . ?
C02O C027 H027 119.5 . . ?
C021 C029 H029 119.3 . . ?
C021 C029 C02O 121.5(8) . . ?
C02O C029 H029 119.3 . . ?
C018 C02A H02A 109.5 . . ?
C018 C02A H02B 109.5 . . ?
C018 C02A H02C 109.5 . . ?
H02A C02A H02B 109.5 . . ?
H02A C02A H02C 109.5 . . ?
H02B C02A H02C 109.5 . . ?
C023 C02B P1 122.9(6) . . ?
C023 C02B C02F 118.8(7) . . ?
C02F C02B P1 118.0(6) . . ?
C025 C02C Fe1 68.9(4) . . ?
C025 C02C C10 125.8(7) . . ?
C3 C02C Fe1 68.9(4) . . ?
C3 C02C C025 106.7(6) . . ?
C3 C02C C10 127.3(7) . . ?
C10 C02C Fe1 132.0(6) . . ?
C02N C02D Fe1 70.9(4) . . ?
C02N C02D C3 106.3(6) . . ?
C02N C02D C5 125.8(7) . . ?
C3 C02D Fe1 69.6(4) . . ?
C3 C02D C5 126.7(7) . . ?
C5 C02D Fe1 133.9(6) . . ?
C02B C02F H02F 120.4 . . ?
C034 C02F C02B 119.2(8) . . ?
C034 C02F H02F 120.4 . . ?
C01Q C02G H02G 119.4 . . ?
C035 C02G C01Q 121.2(8) . . ?
C035 C02G H02G 119.4 . . ?
C01V C02H H02H 119.9 . . ?
C03D C02H C01V 120.3(7) . . ?
C03D C02H H02H 119.9 . . ?
C01Y C02I H02I 119.7 . . ?
C033 C02I C01Y 120.6(8) . . ?
C033 C02I H02I 119.7 . . ?
C01P C02J H02J 119.3 . . ?
C024 C02J C01P 121.4(7) . . ?
C024 C02J H02J 119.3 . . ?
P4 C02L H02D 109.1 . . ?
P4 C02L H02E 109.1 . . ?
C017 C02L P4 112.6(5) . . ?
C017 C02L H02D 109.1 . . ?
C017 C02L H02E 109.1 . . ?
H02D C02L H02E 107.8 . . ?
C01F C02M H02M 119.7 . . ?
C03B C02M C01F 120.6(8) . . ?
C03B C02M H02M 119.7 . . ?
C025 C02N Fe1 69.8(4) . . ?
C025 C02N C02D 108.4(6) . . ?
C025 C02N C6 125.5(7) . . ?
C02D C02N Fe1 69.8(4) . . ?
C02D C02N C6 125.6(7) . . ?
C6 C02N Fe1 132.6(5) . . ?
C027 C02O C029 119.0(8) . . ?
C027 C02O H02O 120.5 . . ?
C029 C02O H02O 120.5 . . ?
N5 C02Q C01K 123.9(6) . . ?
N5 C02Q H02Q 118.1 . . ?
C01K C02Q H02Q 118.1 . . ?
C01U C02R C024 122.1(7) . . ?
C01U C02R H02R 119.0 . . ?
C024 C02R H02R 119.0 . . ?
C014 C02S C01N 116.1(6) . . ?
C014 C02S C037 119.5(7) . . ?
C01N C02S C037 124.3(7) . . ?
C01Y C02T H02T 120.3 . . ?
C01Y C02T C03G 119.4(9) . . ?
C03G C02T H02T 120.3 . . ?
C01L C02U H02U 107.9 . . ?
C01L C02U C03Q 112.4(7) . . ?
C036 C02U C01L 109.1(6) . . ?
C036 C02U H02U 107.9 . . ?
C036 C02U C03Q 111.4(8) . . ?
C03Q C02U H02U 107.9 . . ?
C026 C02V H02K 109.5 . . ?
C026 C02V H02L 109.5 . . ?
C026 C02V H02N 109.5 . . ?
H02K C02V H02L 109.5 . . ?
H02K C02V H02N 109.5 . . ?
H02L C02V H02N 109.5 . . ?
H02P C02W H02S 109.5 . . ?
H02P C02W H02V 109.5 . . ?
H02S C02W H02V 109.5 . . ?
C02X C02W H02P 109.5 . . ?
C02X C02W H02S 109.5 . . ?
C02X C02W H02V 109.5 . . ?
C00V C02X Fe2 69.0(4) . . ?
C00V C02X C02W 125.0(8) . . ?
C026 C02X Fe2 71.5(4) . . ?
C026 C02X C00V 106.8(7) . . ?
C026 C02X C02W 126.9(8) . . ?
C02W C02X Fe2 134.5(6) . . ?
C015 C02Y H02Y 119.9 . . ?
C015 C02Y C03D 120.3(7) . . ?
C03D C02Y H02Y 119.9 . . ?
C023 C02Z H02Z 121.2 . . ?
C023 C02Z C03C 117.6(8) . . ?
C03C C02Z H02Z 121.2 . . ?
C01A C030 H03A 109.5 . . ?
C01A C030 H03B 109.5 . . ?
C01A C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C01R C031 H031 119.8 . . ?
C01R C031 C03P 120.5(8) . . ?
C03P C031 H031 119.8 . . ?
C018 C032 H03D 109.5 . . ?
C018 C032 H03E 109.5 . . ?
C018 C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C02I C033 H033 120.0 . . ?
C02I C033 C03J 119.9(9) . . ?
C03J C033 H033 120.0 . . ?
C02F C034 H034 119.6 . . ?
C03C C034 C02F 120.8(8) . . ?
C03C C034 H034 119.6 . . ?
C02G C035 H035 120.7 . . ?
C02G C035 C03B 118.7(7) . . ?
C03B C035 H035 120.7 . . ?
C02U C036 H03G 109.5 . . ?
C02U C036 H03H 109.5 . . ?
C02U C036 H03I 109.5 . . ?
H03G C036 H03H 109.5 . . ?
H03G C036 H03I 109.5 . . ?
H03H C036 H03I 109.5 . . ?
C02S C037 H037 105.9 . . ?
C02S C037 C03E 113.5(7) . . ?
C03E C037 H037 105.9 . . ?
C03R C037 C02S 110.2(8) . . ?
C03R C037 H037 105.9 . . ?
C03R C037 C03E 114.6(8) . . ?
C00V C038 H03J 109.5 . . ?
C00V C038 H03K 109.5 . . ?
C00V C038 H03L 109.5 . . ?
H03J C038 H03K 109.5 . . ?
H03J C038 H03L 109.5 . . ?
H03K C038 H03L 109.5 . . ?
C01Z C039 H039 119.5 . . ?
C03L C039 C01Z 121.0(8) . . ?
C03L C039 H039 119.5 . . ?
C01S C03A H03M 120.7 . . ?
C01S C03A C03L 118.6(7) . . ?
C03L C03A H03M 120.7 . . ?
C02M C03B H03N 119.2 . . ?
C035 C03B C02M 121.6(8) . . ?
C035 C03B H03N 119.2 . . ?
C02Z C03C H03O 119.8 . . ?
C034 C03C C02Z 120.3(7) . . ?
C034 C03C H03O 119.8 . . ?
C02H C03D C02Y 120.6(7) . . ?
C02H C03D H03P 119.7 . . ?
C02Y C03D H03P 119.7 . . ?
C037 C03E H03Q 109.5 . . ?
C037 C03E H03R 109.5 . . ?
C037 C03E H03S 109.5 . . ?
H03Q C03E H03R 109.5 . . ?
H03Q C03E H03S 109.5 . . ?
H03R C03E H03S 109.5 . . ?
C02T C03G H03T 118.8 . . ?
C03J C03G C02T 122.5(9) . . ?
C03J C03G H03T 118.8 . . ?
C01M C03H H03U 106.5 . . ?
C01M C03H C03O 108.7(8) . . ?
C03O C03H H03U 106.5 . . ?
C03S C03H C01M 116.0(8) . . ?
C03S C03H H03U 106.5 . . ?
C03S C03H C03O 112.0(11) . . ?
C033 C03J H03V 120.4 . . ?
C03G C03J C033 119.1(9) . . ?
C03G C03J H03V 120.4 . . ?
C01I C03K H03W 120.1 . . ?
C03P C03K C01I 119.9(9) . . ?
C03P C03K H03W 120.1 . . ?
C039 C03L C03A 120.8(8) . . ?
C039 C03L H03X 119.6 . . ?
C03A C03L H03X 119.6 . . ?
C03H C03O H03Y 109.5 . . ?
C03H C03O H 109.5 . . ?
C03H C03O HA 109.5 . . ?
H03Y C03O H 109.5 . . ?
H03Y C03O HA 109.5 . . ?
H C03O HA 109.5 . . ?
C031 C03P C03K 121.7(10) . . ?
C031 C03P H03Z 119.1 . . ?
C03K C03P H03Z 119.1 . . ?
C02U C03Q H03 109.5 . . ?
C02U C03Q HB 109.5 . . ?
C02U C03Q HC 109.5 . . ?
H03 C03Q HB 109.5 . . ?
H03 C03Q HC 109.5 . . ?
HB C03Q HC 109.5 . . ?
C037 C03R H1 109.5 . . ?
C037 C03R HD 109.5 . . ?
C037 C03R HE 109.5 . . ?
H1 C03R HD 109.5 . . ?
H1 C03R HE 109.5 . . ?
HD C03R HE 109.5 . . ?
C03H C03S H2 109.5 . . ?
C03H C03S HF 109.5 . . ?
C03H C03S HG 109.5 . . ?
H2 C03S HF 109.5 . . ?
H2 C03S HG 109.5 . . ?
HF C03S HG 109.5 . . ?
Fe1 C3 H3 123.3 . . ?
C02C C3 Fe1 72.7(4) . . ?
C02C C3 C02D 110.5(7) . . ?
C02C C3 H3 124.8 . . ?
C02D C3 Fe1 70.7(4) . . ?
C02D C3 H3 124.8 . . ?
C02D C5 H5A 109.5 . . ?
C02D C5 H5B 109.5 . . ?
C02D C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C025 C9 H9A 109.5 . . ?
C025 C9 H9B 109.5 . . ?
C025 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C02C C10 H10A 109.5 . . ?
C02C C10 H10B 109.5 . . ?
C02C C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C02N C6 H6A 109.5 . . ?
C02N C6 H6B 109.5 . . ?
C02N C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C11 C01O 123.4(7) . . ?
N5 C11 H11 118.3 . . ?
C01O C11 H11 118.3 . . ?

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 N5 C02Q C01K -179.8(5) . . . . ?
Ru1 N5 C11 C01O 179.1(5) . . . . ?
Ru1 N4 C01C C01D -176.8(5) . . . . ?
Ru1 N4 C01H C00W 177.6(5) . . . . ?
Ru1 N3 C00R C01N 179.3(6) . . . . ?
Ru1 N3 C00U C014 -176.2(5) . . . . ?
Ru1 N6 C013 C01J 175.9(5) . . . . ?
Ru1 N6 C01T C011 -175.0(5) . . . . ?
Fe2 P4 C01Y C02I -90.9(6) . . . . ?
Fe2 P4 C01Y C02T 83.5(6) . . . . ?
Fe2 P4 C01Z C01G 6.5(7) . . . . ?
Fe2 P4 C01Z C039 -173.5(5) . . . . ?
Fe2 P4 C02L C017 -4.7(6) . . . . ?
Fe2 P3 C017 C02L 42.2(5) . . . . ?
Fe2 P3 C01B C01P 80.1(6) . . . . ?
Fe2 P3 C01B C01U -90.8(6) . . . . ?
Fe2 P3 C01I C012 1.5(7) . . . . ?
Fe2 P3 C01I C03K -179.1(6) . . . . ?
Fe2 C00V C01E C01A -61.5(5) . . . . ?
Fe2 C00V C02X C026 61.9(5) . . . . ?
Fe2 C00V C02X C02W -130.4(8) . . . . ?
Fe2 C01A C01E C00V 62.1(5) . . . . ?
Fe2 C01A C026 C02V 124.3(7) . . . . ?
Fe2 C01A C026 C02X -58.0(5) . . . . ?
Fe2 C026 C02X C00V -60.3(5) . . . . ?
Fe2 C026 C02X C02W 132.3(8) . . . . ?
Fe1 P2 C01F C01Q -76.5(6) . . . . ?
Fe1 P2 C01F C02M 103.1(6) . . . . ?
Fe1 P2 C01V C019 -3.3(7) . . . . ?
Fe1 P2 C01V C02H 180.0(5) . . . . ?
Fe1 P2 C01X C00X -4.6(5) . . . . ?
Fe1 P1 C00X C01X -53.2(5) . . . . ?
Fe1 P1 C010 C00Z -11.6(7) . . . . ?
Fe1 P1 C010 C021 172.5(5) . . . . ?
Fe1 P1 C02B C023 122.8(6) . . . . ?
Fe1 P1 C02B C02F -50.0(6) . . . . ?
Fe1 C025 C02C C3 -58.7(5) . . . . ?
Fe1 C025 C02C C10 127.3(8) . . . . ?
Fe1 C025 C02N C02D 59.3(5) . . . . ?
Fe1 C025 C02N C6 -128.6(7) . . . . ?
Fe1 C02C C3 C02D -61.0(6) . . . . ?
Fe1 C02D C02N C025 -59.3(5) . . . . ?
Fe1 C02D C02N C6 128.6(7) . . . . ?
Fe1 C02D C3 C02C 62.2(6) . . . . ?
P2 C01F C01Q C02G 177.6(6) . . . . ?
P2 C01F C02M C03B -176.1(7) . . . . ?
P2 C01V C02H C03D 174.8(6) . . . . ?
P4 C01Y C02I C033 172.3(6) . . . . ?
P4 C01Y C02T C03G -172.7(6) . . . . ?
P4 C01Z C039 C03L -179.5(6) . . . . ?
P1 C00X C01X P2 36.0(5) . . . . ?
P1 C010 C021 C029 175.6(6) . . . . ?
P1 C02B C02F C034 172.9(6) . . . . ?
P3 C017 C02L P4 -23.0(6) . . . . ?
P3 C01B C01P C02J -170.7(6) . . . . ?
P3 C01B C01U C02R 171.1(6) . . . . ?
P3 C01I C03K C03P -177.9(8) . . . . ?
N4 C01C C01D C01M -1.3(11) . . . . ?
N3 C00R C01N C02S -4.1(12) . . . . ?
N3 C00U C014 C02S -2.2(11) . . . . ?
N6 C013 C01J C00T -0.6(10) . . . . ?
C00R N3 C00U C014 1.9(10) . . . . ?
C00R C01N C02S C014 3.5(11) . . . . ?
C00R C01N C02S C037 -174.3(8) . . . . ?
C00T C011 C01T N6 -1.3(11) . . . . ?
C00U N3 C00R C01N 1.3(11) . . . . ?
C00U C014 C02S C01N -0.6(11) . . . . ?
C00U C014 C02S C037 177.4(7) . . . . ?
C00W C01M C03H C03O -88.4(10) . . . . ?
C00W C01M C03H C03S 38.9(15) . . . . ?
C00X P1 C010 C00Z 104.6(6) . . . . ?
C00X P1 C010 C021 -71.4(6) . . . . ?
C00X P1 C02B C023 7.8(7) . . . . ?
C00X P1 C02B C02F -165.1(5) . . . . ?
C00Z C010 C021 C029 -0.4(10) . . . . ?
C00Z C027 C02O C029 -1.5(12) . . . . ?
C010 P1 C00X C01X 178.4(5) . . . . ?
C010 P1 C02B C023 -98.3(7) . . . . ?
C010 P1 C02B C02F 88.9(6) . . . . ?
C010 C00Z C027 C02O 1.1(11) . . . . ?
C010 C021 C029 C02O 0.1(12) . . . . ?
C011 C00T C018 C02A -94.5(8) . . . . ?
C011 C00T C018 C032 25.7(10) . . . . ?
C011 C00T C01J C013 2.7(10) . . . . ?
C012 C01I C03K C03P 1.6(13) . . . . ?
C012 C01R C031 C03P -2.9(14) . . . . ?
C013 N6 C01T C011 3.3(10) . . . . ?
C014 C02S C037 C03E 160.6(9) . . . . ?
C014 C02S C037 C03R -69.3(10) . . . . ?
C015 C019 C01V P2 -176.6(5) . . . . ?
C015 C019 C01V C02H 0.2(10) . . . . ?
C015 C02Y C03D C02H -2.8(12) . . . . ?
C017 P3 C01B C01P -39.7(6) . . . . ?
C017 P3 C01B C01U 149.4(6) . . . . ?
C017 P3 C01I C012 122.4(6) . . . . ?
C017 P3 C01I C03K -58.1(7) . . . . ?
C018 C00T C011 C01T 175.6(7) . . . . ?
C018 C00T C01J C013 -174.9(6) . . . . ?
C019 C015 C02Y C03D 1.0(11) . . . . ?
C019 C01V C02H C03D -2.0(11) . . . . ?
C01A C026 C02X Fe2 57.3(5) . . . . ?
C01A C026 C02X C00V -3.0(8) . . . . ?
C01A C026 C02X C02W -170.4(7) . . . . ?
C01B P3 C017 C02L 166.6(5) . . . . ?
C01B P3 C01I C012 -126.4(6) . . . . ?
C01B P3 C01I C03K 53.0(7) . . . . ?
C01B C01P C02J C024 0.7(12) . . . . ?
C01B C01U C02R C024 -1.2(13) . . . . ?
C01C N4 C01H C00W 0.5(10) . . . . ?
C01C C01D C01M C00W 1.2(11) . . . . ?
C01C C01D C01M C03H -175.3(8) . . . . ?
C01D C01M C03H C03O 88.0(10) . . . . ?
C01D C01M C03H C03S -144.8(11) . . . . ?
C01E C00V C02X Fe2 -59.5(5) . . . . ?
C01E C00V C02X C026 2.4(8) . . . . ?
C01E C00V C02X C02W 170.1(7) . . . . ?
C01E C01A C026 Fe2 60.4(4) . . . . ?
C01E C01A C026 C02V -175.3(6) . . . . ?
C01E C01A C026 C02X 2.4(8) . . . . ?
C01F P2 C01V C019 128.7(6) . . . . ?
C01F P2 C01V C02H -48.0(6) . . . . ?
C01F P2 C01X C00X -132.4(5) . . . . ?
C01F C01Q C02G C035 0.2(13) . . . . ?
C01F C02M C03B C035 -3.3(14) . . . . ?
C01G C01S C03A C03L 1.4(13) . . . . ?
C01G C01Z C039 C03L 0.5(12) . . . . ?
C01H N4 C01C C01D 0.4(10) . . . . ?
C01H C00W C01M C01D -0.3(11) . . . . ?
C01H C00W C01M C03H 176.1(8) . . . . ?
C01I P3 C017 C02L -87.5(5) . . . . ?
C01I P3 C01B C01P -148.0(6) . . . . ?
C01I P3 C01B C01U 41.1(6) . . . . ?
C01I C012 C01R C031 0.8(11) . . . . ?
C01I C03K C03P C031 -3.7(16) . . . . ?
C01J C00T C011 C01T -1.8(10) . . . . ?
C01J C00T C018 C02A 82.9(8) . . . . ?
C01J C00T C018 C032 -157.0(7) . . . . ?
C01K C01L C01O C11 -1.1(10) . . . . ?
C01K C01L C02U C036 -71.4(9) . . . . ?
C01K C01L C02U C03Q 52.6(10) . . . . ?
C01L C01K C02Q N5 -0.4(11) . . . . ?
C01L C01O C11 N5 1.7(11) . . . . ?
C01M C00W C01H N4 -0.5(11) . . . . ?
C01N C02S C037 C03E -21.6(13) . . . . ?
C01N C02S C037 C03R 108.5(9) . . . . ?
C01O C01L C02U C036 106.7(9) . . . . ?
C01O C01L C02U C03Q -129.3(8) . . . . ?
C01P C01B C01U C02R 0.1(11) . . . . ?
C01Q C01F C02M C03B 3.5(12) . . . . ?
C01Q C02G C035 C03B 0.3(14) . . . . ?
C01R C012 C01I P3 179.3(5) . . . . ?
C01R C012 C01I C03K -0.2(11) . . . . ?
C01R C031 C03P C03K 4.4(17) . . . . ?
C01S C01G C01Z P4 179.9(6) . . . . ?
C01S C01G C01Z C039 -0.1(11) . . . . ?
C01S C03A C03L C039 -1.0(13) . . . . ?
C01T N6 C013 C01J -2.4(10) . . . . ?
C01U C01B C01P C02J 0.2(11) . . . . ?
C01V P2 C01F C01Q 150.4(6) . . . . ?
C01V P2 C01F C02M -30.0(7) . . . . ?
C01V P2 C01X C00X 124.4(5) . . . . ?
C01V C02H C03D C02Y 3.3(11) . . . . ?
C01X P2 C01F C01Q 45.1(7) . . . . ?
C01X P2 C01F C02M -135.2(6) . . . . ?
C01X P2 C01V C019 -124.9(6) . . . . ?
C01X P2 C01V C02H 58.4(6) . . . . ?
C01Y P4 C01Z C01G -126.2(6) . . . . ?
C01Y P4 C01Z C039 53.8(7) . . . . ?
C01Y P4 C02L C017 124.0(5) . . . . ?
C01Y C02I C033 C03J 0.3(12) . . . . ?
C01Y C02T C03G C03J 0.7(13) . . . . ?
C01Z P4 C01Y C02I 42.3(7) . . . . ?
C01Z P4 C01Y C02T -143.4(6) . . . . ?
C01Z P4 C02L C017 -132.9(5) . . . . ?
C01Z C01G C01S C03A -0.8(12) . . . . ?
C01Z C039 C03L C03A 0.0(13) . . . . ?
C021 C029 C02O C027 0.9(12) . . . . ?
C023 C02B C02F C034 -0.2(11) . . . . ?
C023 C02Z C03C C034 -3.0(13) . . . . ?
C025 C02C C3 Fe1 58.7(5) . . . . ?
C025 C02C C3 C02D -2.3(9) . . . . ?
C026 C01A C01E Fe2 -62.9(5) . . . . ?
C026 C01A C01E C00V -0.8(8) . . . . ?
C027 C00Z C010 P1 -176.3(5) . . . . ?
C027 C00Z C010 C021 -0.1(10) . . . . ?
C02B P1 C00X C01X 74.2(5) . . . . ?
C02B P1 C010 C00Z -150.2(6) . . . . ?
C02B P1 C010 C021 33.9(6) . . . . ?
C02B C023 C02Z C03C 1.4(12) . . . . ?
C02B C02F C034 C03C -1.4(12) . . . . ?
C02C C025 C02N Fe1 -62.4(5) . . . . ?
C02C C025 C02N C02D -3.1(8) . . . . ?
C02C C025 C02N C6 169.0(7) . . . . ?
C02F C034 C03C C02Z 3.0(13) . . . . ?
C02G C035 C03B C02M 1.3(15) . . . . ?
C02I C01Y C02T C03G 1.8(11) . . . . ?
C02I C033 C03J C03G 2.1(13) . . . . ?
C02J C024 C02R C01U 2.0(13) . . . . ?
C02L P4 C01Y C02I 147.2(6) . . . . ?
C02L P4 C01Y C02T -38.4(7) . . . . ?
C02L P4 C01Z C01G 127.0(6) . . . . ?
C02L P4 C01Z C039 -53.0(7) . . . . ?
C02M C01F C01Q C02G -2.0(11) . . . . ?
C02N C025 C02C Fe1 62.0(5) . . . . ?
C02N C025 C02C C3 3.3(8) . . . . ?
C02N C025 C02C C10 -170.7(7) . . . . ?
C02N C02D C3 Fe1 -61.8(5) . . . . ?
C02N C02D C3 C02C 0.4(9) . . . . ?
C02Q N5 C11 C01O -1.5(10) . . . . ?
C02Q C01K C01L C01O 0.5(10) . . . . ?
C02Q C01K C01L C02U 178.7(7) . . . . ?
C02R C024 C02J C01P -1.7(12) . . . . ?
C02T C01Y C02I C033 -2.2(11) . . . . ?
C02T C03G C03J C033 -2.6(14) . . . . ?
C02U C01L C01O C11 -179.3(7) . . . . ?
C02V C026 C02X Fe2 -125.1(7) . . . . ?
C02V C026 C02X C00V 174.6(7) . . . . ?
C02V C026 C02X C02W 7.1(12) . . . . ?
C02X C00V C01E Fe2 60.5(5) . . . . ?
C02X C00V C01E C01A -1.0(8) . . . . ?
C02Y C015 C019 C01V 0.3(11) . . . . ?
C02Z C023 C02B P1 -172.6(6) . . . . ?
C02Z C023 C02B C02F 0.1(12) . . . . ?
C030 C01A C01E Fe2 126.7(7) . . . . ?
C030 C01A C01E C00V -171.2(7) . . . . ?
C030 C01A C026 Fe2 -129.0(7) . . . . ?
C030 C01A C026 C02V -4.7(11) . . . . ?
C030 C01A C026 C02X 173.0(7) . . . . ?
C038 C00V C01E Fe2 -132.7(8) . . . . ?
C038 C00V C01E C01A 165.9(7) . . . . ?
C038 C00V C02X Fe2 133.1(7) . . . . ?
C038 C00V C02X C026 -165.0(7) . . . . ?
C038 C00V C02X C02W 2.7(12) . . . . ?
C3 C02D C02N Fe1 61.0(5) . . . . ?
C3 C02D C02N C025 1.7(8) . . . . ?
C3 C02D C02N C6 -170.4(7) . . . . ?
C5 C02D C02N Fe1 -130.9(8) . . . . ?
C5 C02D C02N C025 169.8(7) . . . . ?
C5 C02D C02N C6 -2.3(12) . . . . ?
C5 C02D C3 Fe1 130.2(8) . . . . ?
C5 C02D C3 C02C -167.6(8) . . . . ?
C9 C025 C02C Fe1 -125.5(7) . . . . ?
C9 C025 C02C C3 175.8(7) . . . . ?
C9 C025 C02C C10 1.8(12) . . . . ?
C9 C025 C02N Fe1 125.2(7) . . . . ?
C9 C025 C02N C02D -175.5(7) . . . . ?
C9 C025 C02N C6 -3.4(11) . . . . ?
C10 C02C C3 Fe1 -127.4(8) . . . . ?
C10 C02C C3 C02D 171.6(8) . . . . ?
C11 N5 C02Q C01K 0.9(10) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 -0.159 0.011 0.233 390 85 ' '
2 0.159 0.511 0.767 389 85 ' '
3 0.131 0.774 0.104 7 1 ' '
4 0.338 0.959 0.935 12 0 ' '
5 0.662 0.459 0.064 12 0 ' '
6 0.869 0.274 0.896 7 0 ' '

_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 5.851
_oxdiff_exptl_absorpt_empirical_full_min 0.513
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2226482'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P F Cl Ru Fe '
_chemical_oxdiff_usercomment     'C H N P F Cl Ru Fe '
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.48220(10)
_cell_length_b                   14.6612(3)
_cell_length_c                   17.9543(3)
_cell_angle_alpha                106.982(2)
_cell_angle_beta                 101.5990(10)
_cell_angle_gamma                101.3990(10)
_cell_volume                     2960.78(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22729
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.0570
_cell_measurement_theta_min      2.3500
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.570
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11430
_reflns_number_total             13050
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.052
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 ' '

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2226481'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O F Cl Zn P'
_chemical_oxdiff_usercomment     'C N O F Cl Zn P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.04330(10)
_cell_length_b                   15.3889(2)
_cell_length_c                   32.7979(4)
_cell_angle_alpha                94.4230(10)
_cell_angle_beta                 91.3690(10)
_cell_angle_gamma                113.6670(10)
_cell_volume                     6000.76(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37243
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.8980
_cell_measurement_theta_min      2.3750
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.651
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22170
_reflns_number_total             26508
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.063
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 ' '

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2226480'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H114 Fe2 N6 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C102 H114 F24 Fe2 N6 P8 Ru'
_chemical_formula_weight         2340.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P F Cl Ru Fe '
_chemical_oxdiff_usercomment     'C H N P F Cl Ru Fe '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7436(2)
_cell_length_b                   28.0448(4)
_cell_length_c                   27.1179(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.0880(10)
_cell_angle_gamma                90
_cell_volume                     11003.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25091
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.7970
_cell_measurement_theta_min      2.7340
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50652
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74140
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.816
_diffrn_reflns_theta_min         2.988
_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 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 127.00   0.50    0.28    --   75.07-160.00 165.00   84
  2  ω     44.00 112.00   0.50    0.28    --   75.07-125.00-180.00  136
  3  ω     31.00  70.00   0.50    0.28    --   75.07 -38.00-180.00   78
  4  ω      2.00  95.00   0.50    0.28    --   75.07 -57.00 -60.00  186
  5  ω     -2.00  71.00   0.50    0.28    --   75.07 -38.00 120.00  146
  6  ω     90.00 118.00   0.50    0.28    --   75.07 118.00  44.00   56
  7  ω     78.00 103.00   0.50    0.28    --   75.07 160.00-163.00   50
  8  ω     13.00  65.00   0.50    0.07    --   -1.56  57.00-180.00  104
  9  ω    -64.00  -1.00   0.50    0.28    --  -78.19  38.00-180.00  126
 10  ω      9.00  66.00   0.50    0.07    --   -1.56  57.00 -90.00  114
 11  ω    -61.00 -23.00   0.50    0.28    --  -78.19  38.00  90.00   76
 12  ω   -150.00 -61.00   0.50    0.28    --  -78.19 -57.00 -30.00  178
 13  ω   -147.00 -84.00   0.50    0.28    --  -78.19-118.00 -41.00  126
 14  ω   -127.00-102.00   0.50    0.28    --  -78.19-160.00 165.00   50
 15  ω     -8.00  37.00   0.50    0.07    --   -1.56 -99.00  90.00   90
 16  ω   -102.00 -77.00   0.50    0.28    --  -78.19 118.00  44.00   50
 17  ω   -134.00 -55.00   0.50    0.28    --  -78.19 160.00-163.00  158
;
_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      -0.0132608000
_diffrn_orient_matrix_UB_12      -0.0472476000
_diffrn_orient_matrix_UB_13      -0.0007847000
_diffrn_orient_matrix_UB_21      0.0228736000
_diffrn_orient_matrix_UB_22      -0.0011367000
_diffrn_orient_matrix_UB_23      0.0502221000
_diffrn_orient_matrix_UB_31      -0.0887031000
_diffrn_orient_matrix_UB_32      0.0068548000
_diffrn_orient_matrix_UB_33      0.0029978000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15354
_reflns_number_total             20644
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.684
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         20644
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1169P)²+47.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2213
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C02L(H02P), C039(H039), C03P(H03R), C03T(H03V)
3.b Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B), C01B(H01F,H01G), C026(H02A,H02B), C02I(H02L,H02M)
3.c Aromatic/amide H refined with riding coordinates:
 C012(H012), C019(H019), C01E(H01K), C01H(H01L), C01J(H01M), C01M(H01N),
 C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U), C01X(H01X),
 C01Z(H01Z), C021(H021), C022(H022), C023(H023), C024(H024), C027(H027),
 C028(H028), C029(H029), C02A(H02C), C02B(H02D), C02C(H02E), C02E(H02I),
 C02F(H02J), C02G(H02K), C02J(H02N), C02K(H02O), C02N(H02T), C02O(H02U),
 C02R(H02Z), C02S(H02), C02U(H2), C02V(H3), C02X(H4), C02Y(H5), C02Z(H6),
 C030(H030), C033(H033), C034(H034), C036(H036), C3(H3A), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03M(H03O), C03N(H03P),
 C03O(H03Q), C03Q(H03S), C03R(H03T), C03S(H03U), C03V(H03Z)
3.d Idealised Me refined as rotating group:
 C01A(H01C,H01D,H01E), C01C(H01H,H01I,H01J), C01W(H01P,H01T,H01V), C02D(H02F,
 H02G,H02H), C02M(H02Q,H02R,H02S), C02P(H02V,H02W,H02X), C02Q(H02Y,H,HA),
 C02T(H1,HB,HC), C03L(H03L,H03M,H03N), C03U(H03W,H03X,H03Y), C03W(H03,HD,HE),
 C040(H04A,H04B,H04C), C041(H04D,H04E,H04F), C043(H04G,H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.77679(3) 0.68947(2) 0.71484(2) 0.02017(12) Uani 1 1 d . . . . .
Fe2 Fe 0.65181(5) 0.68504(3) 0.87799(3) 0.02152(18) Uani 1 1 d . . . . .
Fe1 Fe 0.89970(5) 0.68135(3) 0.55181(3) 0.02020(18) Uani 1 1 d . . . . .
P1 P 0.78403(9) 0.63039(5) 0.51852(5) 0.0229(3) Uani 1 1 d . . . . .
P2 P 0.97695(9) 0.61330(5) 0.57847(5) 0.0224(3) Uani 1 1 d . . . . .
P3 P 0.57826(9) 0.61486(5) 0.85533(5) 0.0239(3) Uani 1 1 d . . . . .
P4 P 0.76895(9) 0.63601(5) 0.91411(5) 0.0242(3) Uani 1 1 d . . . . .
P008 P 0.29767(10) 0.73198(6) 0.58746(6) 0.0328(3) Uani 1 1 d . . . . .
P009 P 1.24840(10) 0.74048(6) 0.84233(6) 0.0359(4) Uani 1 1 d . . . . .
P00A P 0.83309(15) 0.92576(6) 0.60395(7) 0.0480(4) Uani 1 1 d . . . . .
P00B P 0.82851(16) 0.42968(7) 0.67343(8) 0.0546(5) Uani 1 1 d . . . . .
F00C F 0.2302(2) 0.69989(14) 0.61335(13) 0.0440(9) Uani 1 1 d . . . . .
F00D F 0.2680(3) 0.70274(14) 0.53631(13) 0.0461(9) Uani 1 1 d . . . . .
F00E F 0.2141(2) 0.76831(13) 0.56858(14) 0.0427(9) Uani 1 1 d . . . . .
F00F F 1.3320(2) 0.77720(14) 0.85868(15) 0.0459(9) Uani 1 1 d . . . . .
F00G F 1.3138(3) 0.70783(16) 0.81556(14) 0.0522(10) Uani 1 1 d . . . . .
F00H F 0.3641(2) 0.76418(14) 0.56114(15) 0.0456(9) Uani 1 1 d . . . . .
F00I F 1.2824(3) 0.71198(15) 0.89347(14) 0.0557(11) Uani 1 1 d . . . . .
F00J F 0.3800(3) 0.69569(15) 0.60567(15) 0.0507(10) Uani 1 1 d . . . . .
F00K F 1.1844(3) 0.77274(15) 0.87006(18) 0.0596(12) Uani 1 1 d . . . . .
F00L F 1.1657(3) 0.70414(17) 0.82658(16) 0.0605(12) Uani 1 1 d . . . . .
F00M F 0.7615(3) 0.89773(15) 0.56243(16) 0.0563(11) Uani 1 1 d . . . . .
F00N F 0.3251(3) 0.76156(16) 0.63800(14) 0.0526(10) Uani 1 1 d . . . . .
F00O F 0.8407(3) 0.96697(14) 0.56460(15) 0.0594(11) Uani 1 1 d . . . . .
N2 N 0.6974(3) 0.68762(15) 0.81666(19) 0.0273(11) Uani 1 1 d . . . . .
F00Q F 1.2164(3) 0.7689(2) 0.79158(16) 0.0680(14) Uani 1 1 d . . . . .
N4 N 0.6823(3) 0.74116(16) 0.68292(17) 0.0258(10) Uani 1 1 d . . . . .
N3 N 0.8609(3) 0.74733(16) 0.74382(16) 0.0237(9) Uani 1 1 d . . . . .
F00T F 0.8258(3) 0.38270(16) 0.70615(18) 0.0655(12) Uani 1 1 d . . . . .
N1 N 0.8535(3) 0.68603(16) 0.61340(16) 0.0234(9) Uani 1 1 d . . . . .
F00V F 0.8934(3) 0.40287(17) 0.64228(17) 0.0680(13) Uani 1 1 d . . . . .
F00W F 0.9028(4) 0.95481(16) 0.64530(17) 0.0727(14) Uani 1 1 d . . . . .
F00X F 0.9166(3) 0.89949(16) 0.5856(2) 0.0732(14) Uani 1 1 d . . . . .
N6 N 0.8775(3) 0.63972(16) 0.74749(17) 0.0250(10) Uani 1 1 d . . . . .
F00Z F 0.7409(4) 0.40995(19) 0.6338(2) 0.0840(16) Uani 1 1 d . . . . .
C1 C 0.8282(3) 0.68798(18) 0.6510(2) 0.0213(11) Uani 1 1 d . . . . .
N5 N 0.6848(3) 0.63450(16) 0.68497(16) 0.0232(9) Uani 1 1 d . . . . .
C012 C 0.6694(4) 0.73157(19) 0.9409(2) 0.0254(11) Uani 1 1 d . . . . .
H012 H 0.720471 0.729831 0.968144 0.030 Uiso 1 1 calc R U . . .
C013 C 1.0485(4) 0.6153(2) 0.64110(19) 0.0250(11) Uani 1 1 d . . . . .
C2 C 0.7249(3) 0.68862(18) 0.77884(17) 0.0187(10) Uani 1 1 d . U . . .
F015 F 0.8291(4) 0.47612(17) 0.63992(19) 0.0789(15) Uani 1 1 d . . . . .
C016 C 0.8853(4) 0.75624(19) 0.52907(19) 0.0243(11) Uani 1 1 d . . . . .
C017 C 0.8924(4) 0.5652(2) 0.5795(2) 0.0276(12) Uani 1 1 d . . . . .
H01A H 0.901603 0.540146 0.555213 0.033 Uiso 1 1 calc R U . . .
H01B H 0.903012 0.550631 0.613390 0.033 Uiso 1 1 calc R U . . .
C018 C 0.5080(4) 0.6137(2) 0.7924(2) 0.0261(12) Uani 1 1 d . . . . .
C019 C 0.8807(4) 0.72564(19) 0.48734(19) 0.0235(11) Uani 1 1 d . . . . .
H019 H 0.829306 0.722600 0.460379 0.028 Uiso 1 1 calc R U . . .
C01A C 0.9963(4) 0.6708(2) 0.4518(2) 0.0307(12) Uani 1 1 d . . . . .
H01C H 1.060134 0.660186 0.463563 0.046 Uiso 1 1 calc R U . . .
H01D H 0.992950 0.690290 0.421488 0.046 Uiso 1 1 calc R U . . .
H01E H 0.955908 0.642990 0.444057 0.046 Uiso 1 1 calc R U . . .
C01B C 0.6649(4) 0.5674(2) 0.8570(2) 0.0284(12) Uani 1 1 d . . . . .
H01F H 0.657085 0.543590 0.882761 0.034 Uiso 1 1 calc R U . . .
H01G H 0.654948 0.551102 0.824009 0.034 Uiso 1 1 calc R U . . .
C01C C 0.5551(4) 0.6768(2) 0.9784(2) 0.0305(13) Uani 1 1 d . . . . .
H01H H 0.583897 0.645141 0.980484 0.046 Uiso 1 1 calc R U . . .
H01I H 0.487700 0.673297 0.971197 0.046 Uiso 1 1 calc R U . . .
H01J H 0.574366 0.693508 1.010387 0.046 Uiso 1 1 calc R U . . .
C01D C 0.5849(4) 0.7050(2) 0.93676(19) 0.0255(11) Uani 1 1 d . . . . .
C01E C 0.6311(4) 0.6398(2) 0.63988(19) 0.0245(11) Uani 1 1 d . . . . .
H01K H 0.631116 0.669698 0.623420 0.029 Uiso 1 1 calc R U . . .
C01F C 0.4961(4) 0.5951(2) 0.8931(2) 0.0286(12) Uani 1 1 d . . . . .
F01G F 0.7497(4) 0.9530(2) 0.6209(2) 0.0896(18) Uani 1 1 d . . . . .
C01H C 0.5936(3) 0.7426(2) 0.6895(2) 0.0273(12) Uani 1 1 d . . . . .
H01L H 0.571197 0.716515 0.706073 0.033 Uiso 1 1 calc R U . . .
C01I C 1.0586(4) 0.59096(18) 0.5412(2) 0.0238(11) Uani 1 1 d . . . . .
C01J C 0.7698(4) 0.6368(2) 1.0164(2) 0.0334(13) Uani 1 1 d . . . . .
H01M H 0.773194 0.670431 1.013072 0.040 Uiso 1 1 calc R U . . .
C01K C 0.7839(3) 0.5992(2) 0.45936(19) 0.0255(11) Uani 1 1 d . . . . .
C01L C 0.9656(4) 0.69998(19) 0.49213(19) 0.0245(11) Uani 1 1 d . . . . .
C01M C 0.6493(4) 0.6969(2) 0.5322(2) 0.0269(12) Uani 1 1 d . . . . .
H01N H 0.699435 0.715465 0.549392 0.032 Uiso 1 1 calc R U . . .
C01N C 0.6666(3) 0.6540(2) 0.5110(2) 0.0246(11) Uani 1 1 d . . . . .
C01O C 0.7877(4) 0.5501(2) 0.4563(2) 0.0308(12) Uani 1 1 d . . . . .
H01O H 0.789038 0.531269 0.485546 0.037 Uiso 1 1 calc R U . . .
F01P F 0.9139(5) 0.4485(2) 0.7127(2) 0.103(2) Uani 1 1 d . . . . .
C01Q C 0.5751(4) 0.6038(2) 0.6158(2) 0.0288(12) Uani 1 1 d . . . . .
H01Q H 0.537348 0.609631 0.583825 0.035 Uiso 1 1 calc R U . . .
C01R C 0.9883(4) 0.6158(2) 0.8201(2) 0.0347(14) Uani 1 1 d . . . . .
H01R H 1.023995 0.624066 0.851992 0.042 Uiso 1 1 calc R U . . .
C01S C 1.2111(4) 0.5949(2) 0.5211(3) 0.0393(15) Uani 1 1 d . . . . .
H01S H 1.273922 0.604600 0.529587 0.047 Uiso 1 1 calc R U . . .
C01T C 0.9722(4) 0.74881(19) 0.5614(2) 0.0257(11) Uani 1 1 d . . . . .
C01U C 0.4810(4) 0.6555(2) 0.7665(2) 0.0307(12) Uani 1 1 d . . . . .
H01U H 0.503770 0.685219 0.780416 0.037 Uiso 1 1 calc R U . . .
C01V C 0.7676(4) 0.6077(2) 0.9747(2) 0.0301(12) Uani 1 1 d . . . . .
C01W C 1.0075(4) 0.7765(2) 0.6087(2) 0.0308(12) Uani 1 1 d . . . . .
H01P H 0.966257 0.771537 0.632574 0.046 Uiso 1 1 calc R U . . .
H01T H 1.009619 0.810467 0.600688 0.046 Uiso 1 1 calc R U . . .
H01V H 1.069803 0.765385 0.623650 0.046 Uiso 1 1 calc R U . . .
C01X C 1.0698(4) 0.6584(2) 0.6659(2) 0.0293(12) Uani 1 1 d . . . . .
H01X H 1.042140 0.687090 0.651595 0.035 Uiso 1 1 calc R U . . .
C01Y C 0.8846(4) 0.6609(2) 0.9220(2) 0.0283(12) Uani 1 1 d . . . . .
C01Z C 1.0885(4) 0.5731(2) 0.6624(2) 0.0358(14) Uani 1 1 d . . . . .
H01Z H 1.073567 0.543529 0.645706 0.043 Uiso 1 1 calc R U . . .
C020 C 0.5776(4) 0.7518(2) 0.8659(2) 0.0272(12) Uani 1 1 d . . . . .
C021 C 0.3886(4) 0.6108(3) 0.7002(2) 0.0376(15) Uani 1 1 d . . . . .
H021 H 0.347261 0.609609 0.668651 0.045 Uiso 1 1 calc R U . . .
C022 C 0.9597(4) 0.6362(2) 0.9504(2) 0.0348(13) Uani 1 1 d . . . . .
H022 H 0.949586 0.607366 0.966872 0.042 Uiso 1 1 calc R U . . .
C023 C 0.9508(4) 0.7515(2) 0.74072(19) 0.0260(11) Uani 1 1 d . . . . .
H023 H 0.979555 0.725567 0.727159 0.031 Uiso 1 1 calc R U . . .
C024 C 0.9019(4) 0.7038(2) 0.8991(2) 0.0338(13) Uani 1 1 d . . . . .
H024 H 0.852029 0.721009 0.879779 0.041 Uiso 1 1 calc R U . . .
C025 C 0.6643(4) 0.7608(2) 0.8977(2) 0.0273(12) Uani 1 1 d . . . . .
C026 C 0.7925(4) 0.5835(2) 0.56621(19) 0.0250(11) Uani 1 1 d . . . . .
H02A H 0.773497 0.596308 0.596707 0.030 Uiso 1 1 calc R U . . .
H02B H 0.750463 0.556890 0.553245 0.030 Uiso 1 1 calc R U . . .
C027 C 0.4072(4) 0.6134(2) 0.8820(2) 0.0340(13) Uani 1 1 d . . . . .
H027 H 0.388148 0.631691 0.852334 0.041 Uiso 1 1 calc R U . . .
C028 C 1.0029(4) 0.7915(2) 0.7563(2) 0.0306(12) Uani 1 1 d . . . . .
H028 H 1.065752 0.792675 0.752729 0.037 Uiso 1 1 calc R U . . .
C029 C 0.4746(4) 0.5703(2) 0.7715(2) 0.0335(13) Uani 1 1 d . . . . .
H029 H 0.492283 0.541403 0.789043 0.040 Uiso 1 1 calc R U . . .
C02A C 0.5923(4) 0.6275(2) 0.4841(2) 0.0313(13) Uani 1 1 d . . . . .
H02C H 0.603489 0.598191 0.468793 0.038 Uiso 1 1 calc R U . . .
C02B C 0.5349(4) 0.7793(2) 0.6738(2) 0.0333(13) Uani 1 1 d . . . . .
H02D H 0.473934 0.778757 0.680486 0.040 Uiso 1 1 calc R U . . .
C02C C 0.7774(4) 0.6265(2) 0.4157(2) 0.0294(12) Uani 1 1 d . . . . .
H02E H 0.771856 0.660207 0.417188 0.035 Uiso 1 1 calc R U . . .
C02D C 0.5422(4) 0.7778(2) 0.8175(2) 0.0316(13) Uani 1 1 d . . . . .
H02F H 0.585403 0.773387 0.794516 0.047 Uiso 1 1 calc R U . . .
H02G H 0.536829 0.811904 0.824427 0.047 Uiso 1 1 calc R U . . .
H02H H 0.481453 0.765214 0.801956 0.047 Uiso 1 1 calc R U . . .
C02E C 0.5033(4) 0.6441(2) 0.4800(2) 0.0333(13) Uani 1 1 d . . . . .
H02I H 0.453295 0.626128 0.461683 0.040 Uiso 1 1 calc R U . . .
C02F C 1.0209(4) 0.71423(19) 0.5392(2) 0.0256(11) Uani 1 1 d . . . . .
H02J H 1.080651 0.702317 0.553104 0.031 Uiso 1 1 calc R U . . .
C02G C 0.9289(4) 0.6485(2) 0.79372(19) 0.0264(12) Uani 1 1 d . . . . .
H02K H 0.923379 0.678828 0.808527 0.032 Uiso 1 1 calc R U . . .
F02H F 0.8303(5) 0.8840(2) 0.6429(2) 0.104(2) Uani 1 1 d . . . . .
C02I C 0.7632(4) 0.5872(2) 0.8689(2) 0.0263(11) Uani 1 1 d . . . . .
H02L H 0.781109 0.598969 0.837757 0.032 Uiso 1 1 calc R U . . .
H02M H 0.806766 0.561676 0.883151 0.032 Uiso 1 1 calc R U . . .
C02J C 0.5219(4) 0.5670(2) 0.9365(2) 0.0357(14) Uani 1 1 d . . . . .
H02N H 0.582272 0.553883 0.944706 0.043 Uiso 1 1 calc R U . . .
C02K C 1.1719(4) 0.6179(2) 0.7320(2) 0.0410(15) Uani 1 1 d . . . . .
H02O H 1.215108 0.618915 0.762912 0.049 Uiso 1 1 calc R U . . .
C02L C 1.0192(4) 0.8743(2) 0.7950(2) 0.0342(13) Uani 1 1 d . . . . .
H02P H 1.081826 0.871269 0.786355 0.041 Uiso 1 1 calc R U . . .
C02M C 0.7341(4) 0.7969(2) 0.8894(2) 0.0356(14) Uani 1 1 d . . . . .
H02Q H 0.709752 0.828989 0.892964 0.053 Uiso 1 1 calc R U . . .
H02R H 0.747123 0.793100 0.855550 0.053 Uiso 1 1 calc R U . . .
H02S H 0.791116 0.792375 0.914290 0.053 Uiso 1 1 calc R U . . .
C02N C 0.8717(4) 0.8253(2) 0.7812(2) 0.0328(13) Uani 1 1 d . . . . .
H02T H 0.841837 0.850308 0.795519 0.039 Uiso 1 1 calc R U . . .
C02O C 0.7858(4) 0.5554(3) 0.3674(2) 0.0409(15) Uani 1 1 d . . . . .
H02U H 0.787750 0.540372 0.336229 0.049 Uiso 1 1 calc R U . . .
C02P C 1.0307(4) 0.8787(2) 0.8521(2) 0.0392(14) Uani 1 1 d . . . . .
H02V H 1.071166 0.905740 0.863784 0.059 Uiso 1 1 calc R U . . .
H02W H 1.058284 0.849315 0.867935 0.059 Uiso 1 1 calc R U . . .
H02X H 0.970168 0.883734 0.861034 0.059 Uiso 1 1 calc R U . . .
C02Q C 0.8155(4) 0.7926(2) 0.5363(2) 0.0338(13) Uani 1 1 d . . . . .
H02Y H 0.756595 0.785604 0.513750 0.051 Uiso 1 1 calc R U . . .
H H 0.836978 0.824306 0.528584 0.051 Uiso 1 1 calc R U . . .
HA H 0.806797 0.791815 0.571191 0.051 Uiso 1 1 calc R U . . .
C02R C 1.1503(4) 0.6058(2) 0.5530(2) 0.0333(13) Uani 1 1 d . . . . .
H02Z H 1.171552 0.623420 0.582960 0.040 Uiso 1 1 calc R U . . .
C02S C 0.7896(4) 0.5281(2) 0.4103(2) 0.0389(14) Uani 1 1 d . . . . .
H02 H 0.793481 0.494350 0.408393 0.047 Uiso 1 1 calc R U . . .
C02T C 0.9727(5) 0.9193(2) 0.7697(3) 0.0456(16) Uani 1 1 d . . . . .
H1 H 0.913245 0.924217 0.780005 0.068 Uiso 1 1 calc R U . . .
HB H 0.962527 0.915574 0.733087 0.068 Uiso 1 1 calc R U . . .
HC H 1.012695 0.946958 0.779718 0.068 Uiso 1 1 calc R U . . .
C02U C 0.6280(4) 0.5545(2) 0.6861(2) 0.0312(13) Uani 1 1 d . . . . .
H2 H 0.629035 0.525008 0.703495 0.037 Uiso 1 1 calc R U . . .
C02V C 0.6797(4) 0.5921(2) 0.70839(19) 0.0249(11) Uani 1 1 d . . . . .
H3 H 0.713413 0.588308 0.741720 0.030 Uiso 1 1 calc R U . . .
F02W F 0.7606(6) 0.4553(2) 0.7032(3) 0.123(3) Uani 1 1 d . . . . .
C02X C 1.1795(5) 0.5699(2) 0.4769(3) 0.0409(16) Uani 1 1 d . . . . .
H4 H 1.220116 0.563455 0.454412 0.049 Uiso 1 1 calc R U . . .
C02Y C 1.1501(4) 0.5746(3) 0.7082(2) 0.0424(16) Uani 1 1 d . . . . .
H5 H 1.177272 0.546053 0.722979 0.051 Uiso 1 1 calc R U . . .
C02Z C 0.8910(4) 0.5979(2) 0.7269(2) 0.0283(12) Uani 1 1 d . . . . .
H6 H 0.860029 0.591870 0.693421 0.034 Uiso 1 1 calc R U . . .
C030 C 0.5589(4) 0.7135(2) 0.5286(2) 0.0325(13) Uani 1 1 d . . . . .
H030 H 0.547353 0.742809 0.543881 0.039 Uiso 1 1 calc R U . . .
C031 C 0.5737(4) 0.5593(2) 0.6379(2) 0.0325(13) Uani 1 1 d . . . . .
C032 C 0.5638(4) 0.8175(2) 0.6481(2) 0.0330(13) Uani 1 1 d . . . . .
C033 C 0.7679(5) 0.5587(2) 0.9806(2) 0.0400(15) Uani 1 1 d . . . . .
H033 H 0.769406 0.538487 0.952638 0.048 Uiso 1 1 calc R U . . .
C034 C 0.7097(4) 0.7779(2) 0.6571(2) 0.0279(12) Uani 1 1 d . . . . .
H034 H 0.770987 0.777598 0.650982 0.034 Uiso 1 1 calc R U . . .
C035 C 0.9644(4) 0.8301(2) 0.7772(2) 0.0301(12) Uani 1 1 d . . . . .
C036 C 1.0288(4) 0.5652(2) 0.4971(2) 0.0304(12) Uani 1 1 d . . . . .
H036 H 0.966359 0.554921 0.488497 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0895(4) 0.5547(2) 0.4658(3) 0.0393(15) Uani 1 1 d . . . . .
H3A H 1.068782 0.536562 0.436131 0.047 Uiso 1 1 calc R U . . .
C038 C 0.9965(4) 0.5709(2) 0.8005(3) 0.0391(15) Uani 1 1 d . . . . .
C039 C 0.5223(4) 0.5174(2) 0.6113(2) 0.0422(16) Uani 1 1 d . . . . .
H039 H 0.513024 0.493518 0.637269 0.051 Uiso 1 1 calc R U . . .
C03A C 0.5293(4) 0.71815(19) 0.8896(2) 0.0246(11) Uani 1 1 d . . . . .
H03A H 0.469314 0.706132 0.876375 0.030 Uiso 1 1 calc R U . . .
C03B C 1.1317(4) 0.6595(2) 0.7117(2) 0.0357(14) Uani 1 1 d . . . . .
H03B H 1.146086 0.688912 0.728798 0.043 Uiso 1 1 calc R U . . .
C03C C 1.0484(4) 0.6539(3) 0.9546(2) 0.0435(16) Uani 1 1 d . . . . .
H03C H 1.098823 0.636601 0.973408 0.052 Uiso 1 1 calc R U . . .
C03D C 0.7658(5) 0.5393(3) 1.0273(3) 0.0518(19) Uani 1 1 d . . . . .
H03D H 0.764737 0.505611 1.031142 0.062 Uiso 1 1 calc R U . . .
C03E C 0.7792(5) 0.6040(2) 0.3697(2) 0.0392(15) Uani 1 1 d . . . . .
H03E H 0.775847 0.622522 0.340094 0.047 Uiso 1 1 calc R U . . .
C03F C 0.4203(4) 0.6542(3) 0.7199(2) 0.0362(14) Uani 1 1 d . . . . .
H03F H 0.401323 0.682813 0.702186 0.043 Uiso 1 1 calc R U . . .
C03G C 0.4862(4) 0.6866(2) 0.5024(2) 0.0346(14) Uani 1 1 d . . . . .
H03G H 0.424403 0.697521 0.499754 0.042 Uiso 1 1 calc R U . . .
C03H C 0.9475(4) 0.5627(2) 0.7517(2) 0.0348(14) Uani 1 1 d . . . . .
H03H H 0.953201 0.533035 0.735715 0.042 Uiso 1 1 calc R U . . .
C03I C 0.8238(4) 0.7845(2) 0.7645(2) 0.0281(12) Uani 1 1 d . . . . .
H03I H 0.760862 0.782399 0.767763 0.034 Uiso 1 1 calc R U . . .
C03J C 1.0648(4) 0.6960(3) 0.9320(2) 0.0438(16) Uani 1 1 d . . . . .
H03J H 1.126057 0.707738 0.935227 0.053 Uiso 1 1 calc R U . . .
C03K C 0.9906(4) 0.7213(2) 0.9044(2) 0.0376(14) Uani 1 1 d . . . . .
H03K H 1.001286 0.750693 0.889065 0.045 Uiso 1 1 calc R U . . .
C03L C 0.5095(5) 0.8792(3) 0.5820(3) 0.060(2) Uani 1 1 d . . . . .
H03L H 0.571195 0.892921 0.583951 0.090 Uiso 1 1 calc R U . . .
H03M H 0.462663 0.903910 0.571952 0.090 Uiso 1 1 calc R U . . .
H03N H 0.500210 0.853407 0.557078 0.090 Uiso 1 1 calc R U . . .
C03M C 0.3714(5) 0.5785(2) 0.9567(3) 0.0470(17) Uani 1 1 d . . . . .
H03O H 0.329695 0.573556 0.978916 0.056 Uiso 1 1 calc R U . . .
C03N C 0.3455(5) 0.6052(3) 0.9141(3) 0.0447(16) Uani 1 1 d . . . . .
H03P H 0.284991 0.618275 0.906276 0.054 Uiso 1 1 calc R U . . .
C03O C 0.6535(4) 0.8156(2) 0.6393(2) 0.0354(14) Uani 1 1 d . . . . .
H03Q H 0.675903 0.840316 0.620885 0.043 Uiso 1 1 calc R U . . .
C03P C 0.5010(5) 0.8596(2) 0.6324(2) 0.0435(16) Uani 1 1 d . . . . .
H03R H 0.435628 0.849223 0.630840 0.052 Uiso 1 1 calc R U . . .
C03Q C 0.4591(5) 0.5588(2) 0.9671(2) 0.0453(17) Uani 1 1 d . . . . .
H03S H 0.476333 0.539164 0.995962 0.054 Uiso 1 1 calc R U . . .
C03R C 0.4156(4) 0.5691(2) 0.7251(3) 0.0407(15) Uani 1 1 d . . . . .
H03T H 0.393818 0.539452 0.710587 0.049 Uiso 1 1 calc R U . . .
C03S C 0.7654(5) 0.5684(3) 1.0685(3) 0.0508(18) Uani 1 1 d . . . . .
H03U H 0.763839 0.554819 1.100423 0.061 Uiso 1 1 calc R U . . .
C03T C 1.0529(5) 0.5325(3) 0.8317(3) 0.056(2) Uani 1 1 d . . . . .
H03V H 1.057907 0.504284 0.809786 0.067 Uiso 1 1 calc R U . . .
C03U C 0.5789(5) 0.4939(3) 0.5764(3) 0.058(2) Uani 1 1 d . . . . .
H03W H 0.581614 0.515210 0.548024 0.087 Uiso 1 1 calc R U . . .
H03X H 0.549708 0.463775 0.563750 0.087 Uiso 1 1 calc R U . . .
H03Y H 0.641675 0.487699 0.594879 0.087 Uiso 1 1 calc R U . . .
C03V C 0.7671(4) 0.6167(3) 1.0629(2) 0.0407(15) Uani 1 1 d . . . . .
H03Z H 0.766525 0.636829 1.091075 0.049 Uiso 1 1 calc R U . . .
C03W C 0.4272(5) 0.5316(3) 0.5814(3) 0.061(2) Uani 1 1 d . . . . .
H03 H 0.393200 0.549330 0.603139 0.092 Uiso 1 1 calc R U . . .
HD H 0.392497 0.502836 0.568853 0.092 Uiso 1 1 calc R U . . .
HE H 0.434921 0.551709 0.552902 0.092 Uiso 1 1 calc R U . . .
C040 C 1.1488(5) 0.5500(3) 0.8540(3) 0.068(2) Uani 1 1 d . . . . .
H04A H 1.179047 0.561416 0.827064 0.102 Uiso 1 1 calc R U . . .
H04B H 1.184921 0.523800 0.871944 0.102 Uiso 1 1 calc R U . . .
H04C H 1.144652 0.576109 0.877458 0.102 Uiso 1 1 calc R U . . .
C041 C 0.5241(9) 0.8980(4) 0.6725(4) 0.107(4) Uani 1 1 d . . . . .
H04D H 0.523699 0.884115 0.705593 0.160 Uiso 1 1 calc R U . . .
H04E H 0.477956 0.923547 0.665823 0.160 Uiso 1 1 calc R U . . .
H04F H 0.585468 0.911124 0.671848 0.160 Uiso 1 1 calc R U . . .
C043 C 1.0041(6) 0.5170(3) 0.8750(3) 0.070(2) Uani 1 1 d . . . . .
H04G H 0.996431 0.544756 0.895758 0.106 Uiso 1 1 calc R U . . .
H04H H 1.041678 0.492888 0.895735 0.106 Uiso 1 1 calc R U . . .
H04I H 0.943289 0.503543 0.860838 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.080(5) . ?
Ru1 N3 2.101(4) . ?
Ru1 N6 2.104(4) . ?
Ru1 C1 2.020(5) . ?
Ru1 N5 2.110(4) . ?
Ru1 C2 2.027(4) . ?
Fe2 P3 2.2740(16) . ?
Fe2 P4 2.2766(16) . ?
Fe2 N2 1.912(5) . ?
Fe2 C012 2.123(5) . ?
Fe2 C01D 2.105(5) . ?
Fe2 C020 2.160(5) . ?
Fe2 C025 2.189(6) . ?
Fe2 C03A 2.108(5) . ?
Fe1 P1 2.2746(15) . ?
Fe1 P2 2.2683(15) . ?
Fe1 N1 1.925(4) . ?
Fe1 C016 2.188(5) . ?
Fe1 C019 2.119(5) . ?
Fe1 C01L 2.108(5) . ?
Fe1 C01T 2.164(5) . ?
Fe1 C02F 2.097(5) . ?
P1 C01K 1.827(5) . ?
P1 C01N 1.828(5) . ?
P1 C026 1.832(5) . ?
P2 C013 1.820(5) . ?
P2 C017 1.841(6) . ?
P2 C01I 1.825(5) . ?
P3 C018 1.818(6) . ?
P3 C01B 1.839(6) . ?
P3 C01F 1.817(6) . ?
P4 C01V 1.828(6) . ?
P4 C01Y 1.816(6) . ?
P4 C02I 1.827(5) . ?
P008 F00C 1.600(4) . ?
P008 F00D 1.598(4) . ?
P008 F00E 1.605(4) . ?
P008 F00H 1.597(4) . ?
P008 F00J 1.589(4) . ?
P008 F00N 1.587(4) . ?
P009 F00F 1.602(4) . ?
P009 F00G 1.601(4) . ?
P009 F00I 1.596(4) . ?
P009 F00K 1.596(4) . ?
P009 F00L 1.584(4) . ?
P009 F00Q 1.581(4) . ?
P00A F00M 1.594(4) . ?
P00A F00O 1.592(4) . ?
P00A F00W 1.592(5) . ?
P00A F00X 1.594(5) . ?
P00A F01G 1.588(5) . ?
P00A F02H 1.584(5) . ?
P00B F00T 1.593(5) . ?
P00B F00V 1.582(5) . ?
P00B F00Z 1.611(6) . ?
P00B F015 1.589(5) . ?
P00B F01P 1.575(6) . ?
P00B F02W 1.575(6) . ?
N2 C2 1.173(7) . ?
N4 C01H 1.355(7) . ?
N4 C034 1.349(7) . ?
N3 C023 1.348(7) . ?
N3 C03I 1.350(7) . ?
N1 C1 1.152(7) . ?
N6 C02G 1.357(7) . ?
N6 C02Z 1.331(7) . ?
N5 C01E 1.331(7) . ?
N5 C02V 1.357(7) . ?
C012 H012 0.9500 . ?
C012 C01D 1.436(8) . ?
C012 C025 1.418(8) . ?
C013 C01X 1.388(8) . ?
C013 C01Z 1.397(8) . ?
C016 C019 1.411(7) . ?
C016 C01T 1.421(7) . ?
C016 C02Q 1.488(8) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C017 C026 1.536(7) . ?
C018 C01U 1.384(8) . ?
C018 C029 1.394(8) . ?
C019 H019 0.9500 . ?
C019 C01L 1.428(7) . ?
C01A H01C 0.9800 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A C01L 1.503(7) . ?
C01B H01F 0.9900 . ?
C01B H01G 0.9900 . ?
C01B C02I 1.526(8) . ?
C01C H01H 0.9800 . ?
C01C H01I 0.9800 . ?
C01C H01J 0.9800 . ?
C01C C01D 1.512(8) . ?
C01D C03A 1.428(7) . ?
C01E H01K 0.9500 . ?
C01E C01Q 1.386(8) . ?
C01F C027 1.386(8) . ?
C01F C02J 1.407(8) . ?
C01H H01L 0.9500 . ?
C01H C02B 1.358(8) . ?
C01I C02R 1.392(8) . ?
C01I C036 1.395(8) . ?
C01J H01M 0.9500 . ?
C01J C01V 1.389(8) . ?
C01J C03V 1.389(8) . ?
C01K C01O 1.380(8) . ?
C01K C02C 1.398(8) . ?
C01L C02F 1.432(7) . ?
C01M H01N 0.9500 . ?
C01M C01N 1.378(8) . ?
C01M C030 1.397(8) . ?
C01N C02A 1.406(7) . ?
C01O H01O 0.9500 . ?
C01O C02S 1.398(8) . ?
C01Q H01Q 0.9500 . ?
C01Q C031 1.386(8) . ?
C01R H01R 0.9500 . ?
C01R C02G 1.372(8) . ?
C01R C038 1.383(9) . ?
C01S H01S 0.9500 . ?
C01S C02R 1.394(9) . ?
C01S C02X 1.391(10) . ?
C01T C01W 1.504(7) . ?
C01T C02F 1.410(8) . ?
C01U H01U 0.9500 . ?
C01U C03F 1.403(8) . ?
C01V C033 1.384(9) . ?
C01W H01P 0.9800 . ?
C01W H01T 0.9800 . ?
C01W H01V 0.9800 . ?
C01X H01X 0.9500 . ?
C01X C03B 1.393(8) . ?
C01Y C022 1.404(8) . ?
C01Y C024 1.399(8) . ?
C01Z H01Z 0.9500 . ?
C01Z C02Y 1.391(9) . ?
C020 C025 1.421(8) . ?
C020 C02D 1.505(8) . ?
C020 C03A 1.410(8) . ?
C021 H021 0.9500 . ?
C021 C03F 1.375(9) . ?
C021 C03R 1.369(9) . ?
C022 H022 0.9500 . ?
C022 C03C 1.382(9) . ?
C023 H023 0.9500 . ?
C023 C028 1.379(8) . ?
C024 H024 0.9500 . ?
C024 C03K 1.378(8) . ?
C025 C02M 1.492(8) . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C027 H027 0.9500 . ?
C027 C03N 1.392(8) . ?
C028 H028 0.9500 . ?
C028 C035 1.393(8) . ?
C029 H029 0.9500 . ?
C029 C03R 1.385(9) . ?
C02A H02C 0.9500 . ?
C02A C02E 1.375(8) . ?
C02B H02D 0.9500 . ?
C02B C032 1.391(9) . ?
C02C H02E 0.9500 . ?
C02C C03E 1.403(8) . ?
C02D H02F 0.9800 . ?
C02D H02G 0.9800 . ?
C02D H02H 0.9800 . ?
C02E H02I 0.9500 . ?
C02E C03G 1.385(9) . ?
C02F H02J 0.9500 . ?
C02G H02K 0.9500 . ?
C02I H02L 0.9900 . ?
C02I H02M 0.9900 . ?
C02J H02N 0.9500 . ?
C02J C03Q 1.376(9) . ?
C02K H02O 0.9500 . ?
C02K C02Y 1.384(10) . ?
C02K C03B 1.375(9) . ?
C02L H02P 1.0000 . ?
C02L C02P 1.528(8) . ?
C02L C02T 1.535(9) . ?
C02L C035 1.508(8) . ?
C02M H02Q 0.9800 . ?
C02M H02R 0.9800 . ?
C02M H02S 0.9800 . ?
C02N H02T 0.9500 . ?
C02N C035 1.398(8) . ?
C02N C03I 1.375(8) . ?
C02O H02U 0.9500 . ?
C02O C02S 1.385(9) . ?
C02O C03E 1.368(9) . ?
C02P H02V 0.9800 . ?
C02P H02W 0.9800 . ?
C02P H02X 0.9800 . ?
C02Q H02Y 0.9800 . ?
C02Q H 0.9800 . ?
C02Q HA 0.9800 . ?
C02R H02Z 0.9500 . ?
C02S H02 0.9500 . ?
C02T H1 0.9800 . ?
C02T HB 0.9800 . ?
C02T HC 0.9800 . ?
C02U H2 0.9500 . ?
C02U C02V 1.371(8) . ?
C02U C031 1.404(8) . ?
C02V H3 0.9500 . ?
C02X H4 0.9500 . ?
C02X C3 1.371(10) . ?
C02Y H5 0.9500 . ?
C02Z H6 0.9500 . ?
C02Z C03H 1.380(8) . ?
C030 H030 0.9500 . ?
C030 C03G 1.390(8) . ?
C031 C039 1.502(8) . ?
C032 C03O 1.389(9) . ?
C032 C03P 1.510(8) . ?
C033 H033 0.9500 . ?
C033 C03D 1.386(9) . ?
C034 H034 0.9500 . ?
C034 C03O 1.373(8) . ?
C036 H036 0.9500 . ?
C036 C3 1.379(8) . ?
C3 H3A 0.9500 . ?
C038 C03H 1.398(9) . ?
C038 C03T 1.515(9) . ?
C039 H039 1.0000 . ?
C039 C03U 1.528(10) . ?
C039 C03W 1.532(10) . ?
C03A H03A 0.9500 . ?
C03B H03B 0.9500 . ?
C03C H03C 0.9500 . ?
C03C C03J 1.371(10) . ?
C03D H03D 0.9500 . ?
C03D C03S 1.385(10) . ?
C03E H03E 0.9500 . ?
C03F H03F 0.9500 . ?
C03G H03G 0.9500 . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03J H03J 0.9500 . ?
C03J C03K 1.396(9) . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9800 . ?
C03L H03M 0.9800 . ?
C03L H03N 0.9800 . ?
C03L C03P 1.500(10) . ?
C03M H03O 0.9500 . ?
C03M C03N 1.370(10) . ?
C03M C03Q 1.385(10) . ?
C03N H03P 0.9500 . ?
C03O H03Q 0.9500 . ?
C03P H03R 1.0000 . ?
C03P C041 1.522(11) . ?
C03Q H03S 0.9500 . ?
C03R H03T 0.9500 . ?
C03S H03U 0.9500 . ?
C03S C03V 1.365(10) . ?
C03T H03V 1.0000 . ?
C03T C040 1.508(11) . ?
C03T C043 1.553(12) . ?
C03U H03W 0.9800 . ?
C03U H03X 0.9800 . ?
C03U H03Y 0.9800 . ?
C03V H03Z 0.9500 . ?
C03W H03 0.9800 . ?
C03W HD 0.9800 . ?
C03W HE 0.9800 . ?
C040 H04A 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C041 H04D 0.9800 . ?
C041 H04E 0.9800 . ?
C041 H04F 0.9800 . ?
C043 H04G 0.9800 . ?
C043 H04H 0.9800 . ?
C043 H04I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 N3 85.26(18) . . ?
N4 Ru1 N6 177.20(17) . . ?
N4 Ru1 N5 91.14(17) . . ?
N3 Ru1 N6 92.10(17) . . ?
N3 Ru1 N5 176.21(16) . . ?
N6 Ru1 N5 91.51(17) . . ?
C1 Ru1 N4 89.40(19) . . ?
C1 Ru1 N3 92.56(18) . . ?
C1 Ru1 N6 89.79(19) . . ?
C1 Ru1 N5 88.59(18) . . ?
C1 Ru1 C2 178.1(2) . . ?
C2 Ru1 N4 91.81(19) . . ?
C2 Ru1 N3 88.96(18) . . ?
C2 Ru1 N6 89.07(19) . . ?
C2 Ru1 N5 89.96(18) . . ?
P3 Fe2 P4 82.89(6) . . ?
N2 Fe2 P3 91.54(13) . . ?
N2 Fe2 P4 91.86(13) . . ?
N2 Fe2 C012 131.8(2) . . ?
N2 Fe2 C01D 160.6(2) . . ?
N2 Fe2 C020 95.01(19) . . ?
N2 Fe2 C025 98.58(19) . . ?
N2 Fe2 C03A 124.65(19) . . ?
C012 Fe2 P3 136.65(16) . . ?
C012 Fe2 P4 93.46(15) . . ?
C012 Fe2 C020 64.5(2) . . ?
C012 Fe2 C025 38.3(2) . . ?
C01D Fe2 P3 99.60(16) . . ?
C01D Fe2 P4 105.20(16) . . ?
C01D Fe2 C012 39.7(2) . . ?
C01D Fe2 C020 65.6(2) . . ?
C01D Fe2 C025 65.5(2) . . ?
C01D Fe2 C03A 39.6(2) . . ?
C020 Fe2 P3 120.47(16) . . ?
C020 Fe2 P4 155.34(16) . . ?
C020 Fe2 C025 38.1(2) . . ?
C025 Fe2 P3 156.78(16) . . ?
C025 Fe2 P4 117.36(15) . . ?
C03A Fe2 P3 92.51(16) . . ?
C03A Fe2 P4 143.39(15) . . ?
C03A Fe2 C012 65.5(2) . . ?
C03A Fe2 C020 38.5(2) . . ?
C03A Fe2 C025 64.5(2) . . ?
P2 Fe1 P1 83.69(5) . . ?
N1 Fe1 P1 91.37(14) . . ?
N1 Fe1 P2 91.18(14) . . ?
N1 Fe1 C016 98.50(19) . . ?
N1 Fe1 C019 131.5(2) . . ?
N1 Fe1 C01L 160.3(2) . . ?
N1 Fe1 C01T 94.9(2) . . ?
N1 Fe1 C02F 124.5(2) . . ?
C016 Fe1 P1 117.81(15) . . ?
C016 Fe1 P2 155.94(15) . . ?
C019 Fe1 P1 94.05(15) . . ?
C019 Fe1 P2 137.29(15) . . ?
C019 Fe1 C016 38.2(2) . . ?
C019 Fe1 C01T 64.6(2) . . ?
C01L Fe1 P1 105.79(15) . . ?
C01L Fe1 P2 100.13(16) . . ?
C01L Fe1 C016 65.1(2) . . ?
C01L Fe1 C019 39.5(2) . . ?
C01L Fe1 C01T 65.5(2) . . ?
C01T Fe1 P1 155.82(15) . . ?
C01T Fe1 P2 119.43(15) . . ?
C01T Fe1 C016 38.1(2) . . ?
C02F Fe1 P1 143.98(16) . . ?
C02F Fe1 P2 91.76(15) . . ?
C02F Fe1 C016 64.6(2) . . ?
C02F Fe1 C019 65.7(2) . . ?
C02F Fe1 C01L 39.8(2) . . ?
C02F Fe1 C01T 38.6(2) . . ?
C01K P1 Fe1 121.56(17) . . ?
C01K P1 C01N 103.6(2) . . ?
C01K P1 C026 105.3(3) . . ?
C01N P1 Fe1 116.00(18) . . ?
C01N P1 C026 105.9(2) . . ?
C026 P1 Fe1 103.12(18) . . ?
C013 P2 Fe1 115.87(19) . . ?
C013 P2 C017 106.4(3) . . ?
C013 P2 C01I 101.6(2) . . ?
C017 P2 Fe1 108.75(18) . . ?
C01I P2 Fe1 117.17(17) . . ?
C01I P2 C017 106.1(2) . . ?
C018 P3 Fe2 115.15(19) . . ?
C018 P3 C01B 106.1(3) . . ?
C01B P3 Fe2 109.06(19) . . ?
C01F P3 Fe2 116.59(19) . . ?
C01F P3 C018 101.6(2) . . ?
C01F P3 C01B 107.5(3) . . ?
C01V P4 Fe2 120.68(19) . . ?
C01Y P4 Fe2 115.9(2) . . ?
C01Y P4 C01V 103.5(3) . . ?
C01Y P4 C02I 106.7(3) . . ?
C02I P4 Fe2 103.30(18) . . ?
C02I P4 C01V 105.7(3) . . ?
F00C P008 F00E 89.6(2) . . ?
F00D P008 F00C 90.2(2) . . ?
F00D P008 F00E 89.1(2) . . ?
F00H P008 F00C 179.4(2) . . ?
F00H P008 F00D 89.5(2) . . ?
F00H P008 F00E 89.8(2) . . ?
F00J P008 F00C 90.3(2) . . ?
F00J P008 F00D 90.4(2) . . ?
F00J P008 F00E 179.4(3) . . ?
F00J P008 F00H 90.2(2) . . ?
F00N P008 F00C 89.5(2) . . ?
F00N P008 F00D 178.8(2) . . ?
F00N P008 F00E 89.8(2) . . ?
F00N P008 F00H 90.8(2) . . ?
F00N P008 F00J 90.8(2) . . ?
F00G P009 F00F 89.7(2) . . ?
F00I P009 F00F 89.1(2) . . ?
F00I P009 F00G 89.5(2) . . ?
F00I P009 F00K 89.4(3) . . ?
F00K P009 F00F 89.9(2) . . ?
F00K P009 F00G 178.9(3) . . ?
F00L P009 F00F 179.6(3) . . ?
F00L P009 F00G 90.5(2) . . ?
F00L P009 F00I 90.5(3) . . ?
F00L P009 F00K 89.9(2) . . ?
F00Q P009 F00F 90.1(3) . . ?
F00Q P009 F00G 89.9(2) . . ?
F00Q P009 F00I 179.1(3) . . ?
F00Q P009 F00K 91.1(3) . . ?
F00Q P009 F00L 90.2(3) . . ?
F00M P00A F00X 89.8(2) . . ?
F00O P00A F00M 90.4(2) . . ?
F00O P00A F00W 88.9(2) . . ?
F00O P00A F00X 88.2(3) . . ?
F00W P00A F00M 178.6(3) . . ?
F00W P00A F00X 91.4(3) . . ?
F01G P00A F00M 89.8(3) . . ?
F01G P00A F00O 90.1(3) . . ?
F01G P00A F00W 88.9(3) . . ?
F01G P00A F00X 178.2(3) . . ?
F02H P00A F00M 90.5(3) . . ?
F02H P00A F00O 177.4(4) . . ?
F02H P00A F00W 90.3(3) . . ?
F02H P00A F00X 89.3(4) . . ?
F02H P00A F01G 92.4(4) . . ?
F00T P00B F00Z 89.1(3) . . ?
F00V P00B F00T 89.3(3) . . ?
F00V P00B F00Z 88.3(3) . . ?
F00V P00B F015 90.8(3) . . ?
F015 P00B F00T 178.7(3) . . ?
F015 P00B F00Z 89.5(3) . . ?
F01P P00B F00T 90.2(3) . . ?
F01P P00B F00V 91.9(3) . . ?
F01P P00B F00Z 179.2(3) . . ?
F01P P00B F015 91.2(3) . . ?
F01P P00B F02W 90.3(4) . . ?
F02W P00B F00T 90.3(3) . . ?
F02W P00B F00V 177.8(4) . . ?
F02W P00B F00Z 89.5(4) . . ?
F02W P00B F015 89.6(3) . . ?
C2 N2 Fe2 179.1(4) . . ?
C01H N4 Ru1 123.5(4) . . ?
C034 N4 Ru1 120.3(4) . . ?
C034 N4 C01H 116.0(5) . . ?
C023 N3 Ru1 124.0(4) . . ?
C023 N3 C03I 116.2(5) . . ?
C03I N3 Ru1 119.6(3) . . ?
C1 N1 Fe1 177.8(5) . . ?
C02G N6 Ru1 119.4(4) . . ?
C02Z N6 Ru1 124.0(4) . . ?
C02Z N6 C02G 116.5(5) . . ?
N1 C1 Ru1 176.6(5) . . ?
C01E N5 Ru1 119.7(4) . . ?
C01E N5 C02V 116.8(5) . . ?
C02V N5 Ru1 123.4(3) . . ?
Fe2 C012 H012 123.3 . . ?
C01D C012 Fe2 69.5(3) . . ?
C01D C012 H012 125.4 . . ?
C025 C012 Fe2 73.3(3) . . ?
C025 C012 H012 125.4 . . ?
C025 C012 C01D 109.1(5) . . ?
C01X C013 P2 121.0(4) . . ?
C01X C013 C01Z 120.0(5) . . ?
C01Z C013 P2 118.8(4) . . ?
N2 C2 Ru1 177.9(5) . . ?
C019 C016 Fe1 68.3(3) . . ?
C019 C016 C01T 107.7(5) . . ?
C019 C016 C02Q 126.4(5) . . ?
C01T C016 Fe1 70.0(3) . . ?
C01T C016 C02Q 125.7(5) . . ?
C02Q C016 Fe1 130.8(4) . . ?
P2 C017 H01A 109.2 . . ?
P2 C017 H01B 109.2 . . ?
H01A C017 H01B 107.9 . . ?
C026 C017 P2 111.9(4) . . ?
C026 C017 H01A 109.2 . . ?
C026 C017 H01B 109.2 . . ?
C01U C018 P3 121.2(4) . . ?
C01U C018 C029 119.2(5) . . ?
C029 C018 P3 119.4(4) . . ?
Fe1 C019 H019 122.8 . . ?
C016 C019 Fe1 73.5(3) . . ?
C016 C019 H019 125.5 . . ?
C016 C019 C01L 109.1(5) . . ?
C01L C019 Fe1 69.8(3) . . ?
C01L C019 H019 125.5 . . ?
H01C C01A H01D 109.5 . . ?
H01C C01A H01E 109.5 . . ?
H01D C01A H01E 109.5 . . ?
C01L C01A H01C 109.5 . . ?
C01L C01A H01D 109.5 . . ?
C01L C01A H01E 109.5 . . ?
P3 C01B H01F 109.3 . . ?
P3 C01B H01G 109.3 . . ?
H01F C01B H01G 108.0 . . ?
C02I C01B P3 111.6(4) . . ?
C02I C01B H01F 109.3 . . ?
C02I C01B H01G 109.3 . . ?
H01H C01C H01I 109.5 . . ?
H01H C01C H01J 109.5 . . ?
H01I C01C H01J 109.5 . . ?
C01D C01C H01H 109.5 . . ?
C01D C01C H01I 109.5 . . ?
C01D C01C H01J 109.5 . . ?
C012 C01D Fe2 70.8(3) . . ?
C012 C01D C01C 125.9(5) . . ?
C01C C01D Fe2 132.1(4) . . ?
C03A C01D Fe2 70.3(3) . . ?
C03A C01D C012 106.0(5) . . ?
C03A C01D C01C 127.1(5) . . ?
N5 C01E H01K 118.4 . . ?
N5 C01E C01Q 123.1(5) . . ?
C01Q C01E H01K 118.4 . . ?
C027 C01F P3 118.1(4) . . ?
C027 C01F C02J 118.7(5) . . ?
C02J C01F P3 122.7(4) . . ?
N4 C01H H01L 118.2 . . ?
N4 C01H C02B 123.7(5) . . ?
C02B C01H H01L 118.2 . . ?
C02R C01I P2 119.0(4) . . ?
C02R C01I C036 119.0(5) . . ?
C036 C01I P2 121.3(4) . . ?
C01V C01J H01M 119.9 . . ?
C01V C01J C03V 120.1(6) . . ?
C03V C01J H01M 119.9 . . ?
C01O C01K P1 122.5(4) . . ?
C01O C01K C02C 119.5(5) . . ?
C02C C01K P1 118.0(4) . . ?
C019 C01L Fe1 70.7(3) . . ?
C019 C01L C01A 126.1(5) . . ?
C019 C01L C02F 106.2(5) . . ?
C01A C01L Fe1 132.2(4) . . ?
C02F C01L Fe1 69.7(3) . . ?
C02F C01L C01A 126.9(5) . . ?
C01N C01M H01N 119.6 . . ?
C01N C01M C030 120.8(5) . . ?
C030 C01M H01N 119.6 . . ?
C01M C01N P1 121.1(4) . . ?
C01M C01N C02A 119.3(5) . . ?
C02A C01N P1 119.6(4) . . ?
C01K C01O H01O 119.9 . . ?
C01K C01O C02S 120.1(6) . . ?
C02S C01O H01O 119.9 . . ?
C01E C01Q H01Q 119.7 . . ?
C031 C01Q C01E 120.7(5) . . ?
C031 C01Q H01Q 119.7 . . ?
C02G C01R H01R 119.9 . . ?
C02G C01R C038 120.2(5) . . ?
C038 C01R H01R 119.9 . . ?
C02R C01S H01S 120.1 . . ?
C02X C01S H01S 120.1 . . ?
C02X C01S C02R 119.8(6) . . ?
C016 C01T Fe1 71.9(3) . . ?
C016 C01T C01W 125.0(5) . . ?
C01W C01T Fe1 129.5(4) . . ?
C02F C01T Fe1 68.1(3) . . ?
C02F C01T C016 108.1(5) . . ?
C02F C01T C01W 126.7(5) . . ?
C018 C01U H01U 119.8 . . ?
C018 C01U C03F 120.5(6) . . ?
C03F C01U H01U 119.8 . . ?
C01J C01V P4 118.3(5) . . ?
C033 C01V P4 122.2(5) . . ?
C033 C01V C01J 119.4(5) . . ?
C01T C01W H01P 109.5 . . ?
C01T C01W H01T 109.5 . . ?
C01T C01W H01V 109.5 . . ?
H01P C01W H01T 109.5 . . ?
H01P C01W H01V 109.5 . . ?
H01T C01W H01V 109.5 . . ?
C013 C01X H01X 120.0 . . ?
C013 C01X C03B 119.9(6) . . ?
C03B C01X H01X 120.0 . . ?
C022 C01Y P4 120.0(5) . . ?
C024 C01Y P4 121.7(4) . . ?
C024 C01Y C022 118.3(5) . . ?
C013 C01Z H01Z 120.2 . . ?
C02Y C01Z C013 119.6(6) . . ?
C02Y C01Z H01Z 120.2 . . ?
C025 C020 Fe2 72.0(3) . . ?
C025 C020 C02D 124.3(5) . . ?
C02D C020 Fe2 129.4(4) . . ?
C03A C020 Fe2 68.7(3) . . ?
C03A C020 C025 108.4(5) . . ?
C03A C020 C02D 127.1(5) . . ?
C03F C021 H021 119.4 . . ?
C03R C021 H021 119.4 . . ?
C03R C021 C03F 121.2(6) . . ?
C01Y C022 H022 119.9 . . ?
C03C C022 C01Y 120.2(6) . . ?
C03C C022 H022 119.9 . . ?
N3 C023 H023 118.4 . . ?
N3 C023 C028 123.2(5) . . ?
C028 C023 H023 118.4 . . ?
C01Y C024 H024 119.6 . . ?
C03K C024 C01Y 120.8(6) . . ?
C03K C024 H024 119.6 . . ?
C012 C025 Fe2 68.3(3) . . ?
C012 C025 C020 107.3(5) . . ?
C012 C025 C02M 126.1(5) . . ?
C020 C025 Fe2 69.8(3) . . ?
C020 C025 C02M 126.4(5) . . ?
C02M C025 Fe2 130.5(4) . . ?
P1 C026 H02A 109.7 . . ?
P1 C026 H02B 109.7 . . ?
C017 C026 P1 109.7(4) . . ?
C017 C026 H02A 109.7 . . ?
C017 C026 H02B 109.7 . . ?
H02A C026 H02B 108.2 . . ?
C01F C027 H027 119.7 . . ?
C01F C027 C03N 120.5(6) . . ?
C03N C027 H027 119.7 . . ?
C023 C028 H028 119.7 . . ?
C023 C028 C035 120.6(5) . . ?
C035 C028 H028 119.7 . . ?
C018 C029 H029 120.0 . . ?
C03R C029 C018 120.1(6) . . ?
C03R C029 H029 120.0 . . ?
C01N C02A H02C 120.0 . . ?
C02E C02A C01N 120.0(6) . . ?
C02E C02A H02C 120.0 . . ?
C01H C02B H02D 119.9 . . ?
C01H C02B C032 120.2(5) . . ?
C032 C02B H02D 119.9 . . ?
C01K C02C H02E 120.1 . . ?
C01K C02C C03E 119.7(6) . . ?
C03E C02C H02E 120.1 . . ?
C020 C02D H02F 109.5 . . ?
C020 C02D H02G 109.5 . . ?
C020 C02D H02H 109.5 . . ?
H02F C02D H02G 109.5 . . ?
H02F C02D H02H 109.5 . . ?
H02G C02D H02H 109.5 . . ?
C02A C02E H02I 119.8 . . ?
C02A C02E C03G 120.5(6) . . ?
C03G C02E H02I 119.8 . . ?
Fe1 C02F H02J 122.3 . . ?
C01L C02F Fe1 70.5(3) . . ?
C01L C02F H02J 125.6 . . ?
C01T C02F Fe1 73.3(3) . . ?
C01T C02F C01L 108.9(5) . . ?
C01T C02F H02J 125.6 . . ?
N6 C02G C01R 123.2(5) . . ?
N6 C02G H02K 118.4 . . ?
C01R C02G H02K 118.4 . . ?
P4 C02I H02L 109.8 . . ?
P4 C02I H02M 109.8 . . ?
C01B C02I P4 109.6(4) . . ?
C01B C02I H02L 109.8 . . ?
C01B C02I H02M 109.8 . . ?
H02L C02I H02M 108.2 . . ?
C01F C02J H02N 120.2 . . ?
C03Q C02J C01F 119.6(6) . . ?
C03Q C02J H02N 120.2 . . ?
C02Y C02K H02O 119.6 . . ?
C03B C02K H02O 119.6 . . ?
C03B C02K C02Y 120.9(6) . . ?
C02P C02L H02P 108.5 . . ?
C02P C02L C02T 109.9(5) . . ?
C02T C02L H02P 108.5 . . ?
C035 C02L H02P 108.5 . . ?
C035 C02L C02P 109.9(5) . . ?
C035 C02L C02T 111.6(5) . . ?
C025 C02M H02Q 109.5 . . ?
C025 C02M H02R 109.5 . . ?
C025 C02M H02S 109.5 . . ?
H02Q C02M H02R 109.5 . . ?
H02Q C02M H02S 109.5 . . ?
H02R C02M H02S 109.5 . . ?
C035 C02N H02T 119.9 . . ?
C03I C02N H02T 119.9 . . ?
C03I C02N C035 120.2(5) . . ?
C02S C02O H02U 119.9 . . ?
C03E C02O H02U 119.9 . . ?
C03E C02O C02S 120.3(6) . . ?
C02L C02P H02V 109.5 . . ?
C02L C02P H02W 109.5 . . ?
C02L C02P H02X 109.5 . . ?
H02V C02P H02W 109.5 . . ?
H02V C02P H02X 109.5 . . ?
H02W C02P H02X 109.5 . . ?
C016 C02Q H02Y 109.5 . . ?
C016 C02Q H 109.5 . . ?
C016 C02Q HA 109.5 . . ?
H02Y C02Q H 109.5 . . ?
H02Y C02Q HA 109.5 . . ?
H C02Q HA 109.5 . . ?
C01I C02R C01S 120.2(6) . . ?
C01I C02R H02Z 119.9 . . ?
C01S C02R H02Z 119.9 . . ?
C01O C02S H02 120.0 . . ?
C02O C02S C01O 120.1(6) . . ?
C02O C02S H02 120.0 . . ?
C02L C02T H1 109.5 . . ?
C02L C02T HB 109.5 . . ?
C02L C02T HC 109.5 . . ?
H1 C02T HB 109.5 . . ?
H1 C02T HC 109.5 . . ?
HB C02T HC 109.5 . . ?
C02V C02U H2 119.8 . . ?
C02V C02U C031 120.4(5) . . ?
C031 C02U H2 119.8 . . ?
N5 C02V C02U 123.0(5) . . ?
N5 C02V H3 118.5 . . ?
C02U C02V H3 118.5 . . ?
C01S C02X H4 120.1 . . ?
C3 C02X C01S 119.7(6) . . ?
C3 C02X H4 120.1 . . ?
C01Z C02Y H5 120.1 . . ?
C02K C02Y C01Z 119.8(6) . . ?
C02K C02Y H5 120.1 . . ?
N6 C02Z H6 118.3 . . ?
N6 C02Z C03H 123.4(5) . . ?
C03H C02Z H6 118.3 . . ?
C01M C030 H030 120.4 . . ?
C03G C030 C01M 119.1(6) . . ?
C03G C030 H030 120.4 . . ?
C01Q C031 C02U 115.8(5) . . ?
C01Q C031 C039 123.0(5) . . ?
C02U C031 C039 121.1(6) . . ?
C02B C032 C03P 120.9(6) . . ?
C03O C032 C02B 116.7(5) . . ?
C03O C032 C03P 122.3(6) . . ?
C01V C033 H033 120.1 . . ?
C01V C033 C03D 119.7(6) . . ?
C03D C033 H033 120.1 . . ?
N4 C034 H034 118.3 . . ?
N4 C034 C03O 123.4(5) . . ?
C03O C034 H034 118.3 . . ?
C028 C035 C02L 122.3(5) . . ?
C028 C035 C02N 116.0(5) . . ?
C02N C035 C02L 121.6(5) . . ?
C01I C036 H036 119.9 . . ?
C3 C036 C01I 120.3(6) . . ?
C3 C036 H036 119.9 . . ?
C02X C3 C036 120.9(6) . . ?
C02X C3 H3A 119.6 . . ?
C036 C3 H3A 119.6 . . ?
C01R C038 C03H 116.5(5) . . ?
C01R C038 C03T 120.8(6) . . ?
C03H C038 C03T 122.7(6) . . ?
C031 C039 H039 108.2 . . ?
C031 C039 C03U 110.4(5) . . ?
C031 C039 C03W 112.2(6) . . ?
C03U C039 H039 108.2 . . ?
C03U C039 C03W 109.6(6) . . ?
C03W C039 H039 108.2 . . ?
Fe2 C03A H03A 123.3 . . ?
C01D C03A Fe2 70.1(3) . . ?
C01D C03A H03A 125.4 . . ?
C020 C03A Fe2 72.7(3) . . ?
C020 C03A C01D 109.1(5) . . ?
C020 C03A H03A 125.4 . . ?
C01X C03B H03B 120.1 . . ?
C02K C03B C01X 119.8(6) . . ?
C02K C03B H03B 120.1 . . ?
C022 C03C H03C 119.4 . . ?
C03J C03C C022 121.1(6) . . ?
C03J C03C H03C 119.4 . . ?
C033 C03D H03D 119.7 . . ?
C03S C03D C033 120.7(7) . . ?
C03S C03D H03D 119.7 . . ?
C02C C03E H03E 119.9 . . ?
C02O C03E C02C 120.2(6) . . ?
C02O C03E H03E 119.9 . . ?
C01U C03F H03F 120.5 . . ?
C021 C03F C01U 118.9(6) . . ?
C021 C03F H03F 120.5 . . ?
C02E C03G C030 120.3(5) . . ?
C02E C03G H03G 119.9 . . ?
C030 C03G H03G 119.9 . . ?
C02Z C03H C038 119.9(5) . . ?
C02Z C03H H03H 120.1 . . ?
C038 C03H H03H 120.1 . . ?
N3 C03I C02N 123.7(5) . . ?
N3 C03I H03I 118.1 . . ?
C02N C03I H03I 118.1 . . ?
C03C C03J H03J 120.3 . . ?
C03C C03J C03K 119.4(6) . . ?
C03K C03J H03J 120.3 . . ?
C024 C03K C03J 120.2(6) . . ?
C024 C03K H03K 119.9 . . ?
C03J C03K H03K 119.9 . . ?
H03L C03L H03M 109.5 . . ?
H03L C03L H03N 109.5 . . ?
H03M C03L H03N 109.5 . . ?
C03P C03L H03L 109.5 . . ?
C03P C03L H03M 109.5 . . ?
C03P C03L H03N 109.5 . . ?
C03N C03M H03O 120.4 . . ?
C03N C03M C03Q 119.2(6) . . ?
C03Q C03M H03O 120.4 . . ?
C027 C03N H03P 119.7 . . ?
C03M C03N C027 120.5(6) . . ?
C03M C03N H03P 119.7 . . ?
C032 C03O H03Q 120.0 . . ?
C034 C03O C032 120.0(6) . . ?
C034 C03O H03Q 120.0 . . ?
C032 C03P H03R 108.5 . . ?
C032 C03P C041 108.1(6) . . ?
C03L C03P C032 112.9(6) . . ?
C03L C03P H03R 108.5 . . ?
C03L C03P C041 110.3(8) . . ?
C041 C03P H03R 108.5 . . ?
C02J C03Q C03M 121.3(6) . . ?
C02J C03Q H03S 119.3 . . ?
C03M C03Q H03S 119.3 . . ?
C021 C03R C029 120.1(6) . . ?
C021 C03R H03T 120.0 . . ?
C029 C03R H03T 120.0 . . ?
C03D C03S H03U 120.2 . . ?
C03V C03S C03D 119.6(6) . . ?
C03V C03S H03U 120.2 . . ?
C038 C03T H03V 109.0 . . ?
C038 C03T C043 109.7(6) . . ?
C040 C03T C038 111.4(7) . . ?
C040 C03T H03V 109.0 . . ?
C040 C03T C043 108.8(7) . . ?
C043 C03T H03V 109.0 . . ?
C039 C03U H03W 109.5 . . ?
C039 C03U H03X 109.5 . . ?
C039 C03U H03Y 109.5 . . ?
H03W C03U H03X 109.5 . . ?
H03W C03U H03Y 109.5 . . ?
H03X C03U H03Y 109.5 . . ?
C01J C03V H03Z 119.8 . . ?
C03S C03V C01J 120.5(6) . . ?
C03S C03V H03Z 119.8 . . ?
C039 C03W H03 109.5 . . ?
C039 C03W HD 109.5 . . ?
C039 C03W HE 109.5 . . ?
H03 C03W HD 109.5 . . ?
H03 C03W HE 109.5 . . ?
HD C03W HE 109.5 . . ?
C03T C040 H04A 109.5 . . ?
C03T C040 H04B 109.5 . . ?
C03T C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C03P C041 H04D 109.5 . . ?
C03P C041 H04E 109.5 . . ?
C03P C041 H04F 109.5 . . ?
H04D C041 H04E 109.5 . . ?
H04D C041 H04F 109.5 . . ?
H04E C041 H04F 109.5 . . ?
C03T C043 H04G 109.5 . . ?
C03T C043 H04H 109.5 . . ?
C03T C043 H04I 109.5 . . ?
H04G C043 H04H 109.5 . . ?
H04G C043 H04I 109.5 . . ?
H04H C043 H04I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N4 C01H C02B 171.9(4) . . . . ?
Ru1 N4 C034 C03O -173.5(5) . . . . ?
Ru1 N3 C023 C028 174.5(4) . . . . ?
Ru1 N3 C03I C02N -175.3(5) . . . . ?
Ru1 N6 C02G C01R 172.4(4) . . . . ?
Ru1 N6 C02Z C03H -170.3(4) . . . . ?
Ru1 N5 C01E C01Q 174.0(4) . . . . ?
Ru1 N5 C02V C02U -171.8(4) . . . . ?
Fe2 P3 C018 C01U -17.3(5) . . . . ?
Fe2 P3 C018 C029 167.9(4) . . . . ?
Fe2 P3 C01B C02I -4.4(4) . . . . ?
Fe2 P3 C01F C027 83.3(5) . . . . ?
Fe2 P3 C01F C02J -88.3(5) . . . . ?
Fe2 P4 C01V C01J -62.5(5) . . . . ?
Fe2 P4 C01V C033 119.9(5) . . . . ?
Fe2 P4 C01Y C022 170.5(4) . . . . ?
Fe2 P4 C01Y C024 -11.3(5) . . . . ?
Fe2 P4 C02I C01B -52.4(4) . . . . ?
Fe2 C012 C01D C01C 128.7(5) . . . . ?
Fe2 C012 C01D C03A -61.9(3) . . . . ?
Fe2 C012 C025 C020 59.1(4) . . . . ?
Fe2 C012 C025 C02M -125.2(5) . . . . ?
Fe2 C01D C03A C020 -62.6(4) . . . . ?
Fe2 C020 C025 C012 -58.2(4) . . . . ?
Fe2 C020 C025 C02M 126.1(6) . . . . ?
Fe2 C020 C03A C01D 61.0(4) . . . . ?
Fe1 P1 C01K C01O 117.6(4) . . . . ?
Fe1 P1 C01K C02C -64.0(5) . . . . ?
Fe1 P1 C01N C01M -10.7(5) . . . . ?
Fe1 P1 C01N C02A 170.8(4) . . . . ?
Fe1 P1 C026 C017 -51.4(4) . . . . ?
Fe1 P2 C013 C01X -13.4(5) . . . . ?
Fe1 P2 C013 C01Z 171.9(4) . . . . ?
Fe1 P2 C017 C026 -4.2(4) . . . . ?
Fe1 P2 C01I C02R 90.4(4) . . . . ?
Fe1 P2 C01I C036 -80.0(5) . . . . ?
Fe1 C016 C019 C01L -61.1(4) . . . . ?
Fe1 C016 C01T C01W -126.0(5) . . . . ?
Fe1 C016 C01T C02F 58.7(4) . . . . ?
Fe1 C019 C01L C01A 128.7(5) . . . . ?
Fe1 C019 C01L C02F -61.0(3) . . . . ?
Fe1 C01L C02F C01T -63.7(4) . . . . ?
Fe1 C01T C02F C01L 61.9(4) . . . . ?
P1 C01K C01O C02S -178.5(4) . . . . ?
P1 C01K C02C C03E 178.6(4) . . . . ?
P1 C01N C02A C02E 177.3(4) . . . . ?
P2 C013 C01X C03B -173.9(4) . . . . ?
P2 C013 C01Z C02Y 174.1(5) . . . . ?
P2 C017 C026 P1 35.8(5) . . . . ?
P2 C01I C02R C01S -170.8(5) . . . . ?
P2 C01I C036 C3 170.6(5) . . . . ?
P3 C018 C01U C03F -174.5(4) . . . . ?
P3 C018 C029 C03R 175.4(5) . . . . ?
P3 C01B C02I P4 36.3(5) . . . . ?
P3 C01F C027 C03N -170.3(5) . . . . ?
P3 C01F C02J C03Q 171.1(5) . . . . ?
P4 C01V C033 C03D -179.3(5) . . . . ?
P4 C01Y C022 C03C 177.0(5) . . . . ?
P4 C01Y C024 C03K -178.1(4) . . . . ?
N4 C01H C02B C032 2.0(9) . . . . ?
N4 C034 C03O C032 0.9(9) . . . . ?
N3 C023 C028 C035 1.0(9) . . . . ?
N6 C02Z C03H C038 -2.1(9) . . . . ?
N5 C01E C01Q C031 -1.0(9) . . . . ?
C012 C01D C03A Fe2 62.2(3) . . . . ?
C012 C01D C03A C020 -0.4(6) . . . . ?
C013 P2 C017 C026 121.2(4) . . . . ?
C013 P2 C01I C02R -36.9(5) . . . . ?
C013 P2 C01I C036 152.7(5) . . . . ?
C013 C01X C03B C02K 0.3(9) . . . . ?
C013 C01Z C02Y C02K -0.4(10) . . . . ?
C016 C019 C01L Fe1 63.5(4) . . . . ?
C016 C019 C01L C01A -167.9(5) . . . . ?
C016 C019 C01L C02F 2.5(6) . . . . ?
C016 C01T C02F Fe1 -61.1(4) . . . . ?
C016 C01T C02F C01L 0.8(6) . . . . ?
C017 P2 C013 C01X -134.4(4) . . . . ?
C017 P2 C013 C01Z 50.9(5) . . . . ?
C017 P2 C01I C02R -147.9(4) . . . . ?
C017 P2 C01I C036 41.6(5) . . . . ?
C018 P3 C01B C02I 120.2(4) . . . . ?
C018 P3 C01F C027 -42.7(5) . . . . ?
C018 P3 C01F C02J 145.7(5) . . . . ?
C018 C01U C03F C021 -0.5(9) . . . . ?
C018 C029 C03R C021 -1.2(9) . . . . ?
C019 C016 C01T Fe1 -58.0(4) . . . . ?
C019 C016 C01T C01W 176.0(5) . . . . ?
C019 C016 C01T C02F 0.7(6) . . . . ?
C019 C01L C02F Fe1 61.6(3) . . . . ?
C019 C01L C02F C01T -2.0(6) . . . . ?
C01A C01L C02F Fe1 -128.1(5) . . . . ?
C01A C01L C02F C01T 168.2(5) . . . . ?
C01B P3 C018 C01U -138.0(5) . . . . ?
C01B P3 C018 C029 47.1(5) . . . . ?
C01B P3 C01F C027 -153.9(5) . . . . ?
C01B P3 C01F C02J 34.5(6) . . . . ?
C01C C01D C03A Fe2 -128.5(6) . . . . ?
C01C C01D C03A C020 168.8(5) . . . . ?
C01D C012 C025 Fe2 -60.6(4) . . . . ?
C01D C012 C025 C020 -1.4(6) . . . . ?
C01D C012 C025 C02M 174.3(5) . . . . ?
C01E N5 C02V C02U 5.1(8) . . . . ?
C01E C01Q C031 C02U 3.1(8) . . . . ?
C01E C01Q C031 C039 -173.4(6) . . . . ?
C01F P3 C018 C01U 109.7(5) . . . . ?
C01F P3 C018 C029 -65.2(5) . . . . ?
C01F P3 C01B C02I -131.6(4) . . . . ?
C01F C027 C03N C03M -0.7(10) . . . . ?
C01F C02J C03Q C03M -1.6(10) . . . . ?
C01H N4 C034 C03O 1.7(8) . . . . ?
C01H C02B C032 C03O 0.7(9) . . . . ?
C01H C02B C032 C03P -177.3(6) . . . . ?
C01I P2 C013 C01X 114.7(5) . . . . ?
C01I P2 C013 C01Z -60.0(5) . . . . ?
C01I P2 C017 C026 -131.1(4) . . . . ?
C01I C036 C3 C02X -1.2(9) . . . . ?
C01J C01V C033 C03D 3.1(9) . . . . ?
C01K P1 C01N C01M -146.5(5) . . . . ?
C01K P1 C01N C02A 35.0(5) . . . . ?
C01K P1 C026 C017 77.0(4) . . . . ?
C01K C01O C02S C02O -1.3(9) . . . . ?
C01K C02C C03E C02O 1.0(9) . . . . ?
C01M C01N C02A C02E -1.2(8) . . . . ?
C01M C030 C03G C02E -0.2(9) . . . . ?
C01N P1 C01K C01O -109.7(5) . . . . ?
C01N P1 C01K C02C 68.7(5) . . . . ?
C01N P1 C026 C017 -173.7(4) . . . . ?
C01N C01M C030 C03G -1.4(8) . . . . ?
C01N C02A C02E C03G -0.3(9) . . . . ?
C01O C01K C02C C03E -3.0(8) . . . . ?
C01Q C031 C039 C03U 80.9(8) . . . . ?
C01Q C031 C039 C03W -41.7(8) . . . . ?
C01R C038 C03H C02Z -3.3(9) . . . . ?
C01R C038 C03T C040 -52.0(10) . . . . ?
C01R C038 C03T C043 68.5(9) . . . . ?
C01S C02X C3 C036 2.3(10) . . . . ?
C01T C016 C019 Fe1 59.1(4) . . . . ?
C01T C016 C019 C01L -2.0(6) . . . . ?
C01U C018 C029 C03R 0.4(8) . . . . ?
C01V P4 C01Y C022 36.2(5) . . . . ?
C01V P4 C01Y C024 -145.6(5) . . . . ?
C01V P4 C02I C01B 75.2(4) . . . . ?
C01V C01J C03V C03S 2.2(9) . . . . ?
C01V C033 C03D C03S -1.3(11) . . . . ?
C01W C01T C02F Fe1 123.7(5) . . . . ?
C01W C01T C02F C01L -174.4(5) . . . . ?
C01X C013 C01Z C02Y -0.7(9) . . . . ?
C01Y P4 C01V C01J 69.0(5) . . . . ?
C01Y P4 C01V C033 -108.5(5) . . . . ?
C01Y P4 C02I C01B -175.0(4) . . . . ?
C01Y C022 C03C C03J 1.2(10) . . . . ?
C01Y C024 C03K C03J 1.0(9) . . . . ?
C01Z C013 C01X C03B 0.7(8) . . . . ?
C022 C01Y C024 C03K 0.2(9) . . . . ?
C022 C03C C03J C03K -0.1(10) . . . . ?
C023 N3 C03I C02N 1.1(8) . . . . ?
C023 C028 C035 C02L 179.5(5) . . . . ?
C023 C028 C035 C02N 0.2(8) . . . . ?
C024 C01Y C022 C03C -1.3(9) . . . . ?
C025 C012 C01D Fe2 63.0(4) . . . . ?
C025 C012 C01D C01C -168.3(5) . . . . ?
C025 C012 C01D C03A 1.1(6) . . . . ?
C025 C020 C03A Fe2 -61.4(4) . . . . ?
C025 C020 C03A C01D -0.5(6) . . . . ?
C026 P1 C01K C01O 1.2(5) . . . . ?
C026 P1 C01K C02C 179.6(4) . . . . ?
C026 P1 C01N C01M 102.9(5) . . . . ?
C026 P1 C01N C02A -75.6(5) . . . . ?
C027 C01F C02J C03Q -0.5(9) . . . . ?
C029 C018 C01U C03F 0.4(8) . . . . ?
C02A C02E C03G C030 1.0(9) . . . . ?
C02B C032 C03O C034 -2.0(9) . . . . ?
C02B C032 C03P C03L -142.5(7) . . . . ?
C02B C032 C03P C041 95.3(9) . . . . ?
C02C C01K C01O C02S 3.1(8) . . . . ?
C02D C020 C025 Fe2 -125.9(5) . . . . ?
C02D C020 C025 C012 176.0(5) . . . . ?
C02D C020 C025 C02M 0.3(9) . . . . ?
C02D C020 C03A Fe2 124.0(5) . . . . ?
C02D C020 C03A C01D -175.1(5) . . . . ?
C02G N6 C02Z C03H 5.5(8) . . . . ?
C02G C01R C038 C03H 5.0(9) . . . . ?
C02G C01R C038 C03T -172.6(6) . . . . ?
C02I P4 C01V C01J -178.9(4) . . . . ?
C02I P4 C01V C033 3.5(6) . . . . ?
C02I P4 C01Y C022 -75.1(5) . . . . ?
C02I P4 C01Y C024 103.1(5) . . . . ?
C02J C01F C027 C03N 1.6(9) . . . . ?
C02P C02L C035 C028 -113.5(6) . . . . ?
C02P C02L C035 C02N 65.7(8) . . . . ?
C02Q C016 C019 Fe1 -125.4(5) . . . . ?
C02Q C016 C019 C01L 173.5(5) . . . . ?
C02Q C016 C01T Fe1 126.5(5) . . . . ?
C02Q C016 C01T C01W 0.5(9) . . . . ?
C02Q C016 C01T C02F -174.8(5) . . . . ?
C02R C01I C036 C3 0.1(8) . . . . ?
C02R C01S C02X C3 -2.3(10) . . . . ?
C02S C02O C03E C02C 0.8(10) . . . . ?
C02T C02L C035 C028 124.3(6) . . . . ?
C02T C02L C035 C02N -56.5(7) . . . . ?
C02U C031 C039 C03U -95.4(7) . . . . ?
C02U C031 C039 C03W 142.0(6) . . . . ?
C02V N5 C01E C01Q -3.1(8) . . . . ?
C02V C02U C031 C01Q -1.2(8) . . . . ?
C02V C02U C031 C039 175.4(6) . . . . ?
C02X C01S C02R C01I 1.2(9) . . . . ?
C02Y C02K C03B C01X -1.4(9) . . . . ?
C02Z N6 C02G C01R -3.6(8) . . . . ?
C030 C01M C01N P1 -176.5(4) . . . . ?
C030 C01M C01N C02A 2.1(8) . . . . ?
C031 C02U C02V N5 -3.0(9) . . . . ?
C033 C03D C03S C03V -0.1(11) . . . . ?
C034 N4 C01H C02B -3.1(8) . . . . ?
C035 C02N C03I N3 0.1(9) . . . . ?
C036 C01I C02R C01S -0.1(8) . . . . ?
C038 C01R C02G N6 -1.7(9) . . . . ?
C03A C020 C025 Fe2 59.3(4) . . . . ?
C03A C020 C025 C012 1.2(6) . . . . ?
C03A C020 C025 C02M -174.5(5) . . . . ?
C03B C02K C02Y C01Z 1.5(10) . . . . ?
C03C C03J C03K C024 -1.0(9) . . . . ?
C03D C03S C03V C01J -0.3(10) . . . . ?
C03E C02O C02S C01O -0.7(10) . . . . ?
C03F C021 C03R C029 1.1(9) . . . . ?
C03H C038 C03T C040 130.6(8) . . . . ?
C03H C038 C03T C043 -109.0(8) . . . . ?
C03I N3 C023 C028 -1.7(8) . . . . ?
C03I C02N C035 C028 -0.8(9) . . . . ?
C03I C02N C035 C02L 180.0(5) . . . . ?
C03N C03M C03Q C02J 2.6(11) . . . . ?
C03O C032 C03P C03L 39.7(9) . . . . ?
C03O C032 C03P C041 -82.5(9) . . . . ?
C03P C032 C03O C034 175.9(6) . . . . ?
C03Q C03M C03N C027 -1.4(11) . . . . ?
C03R C021 C03F C01U -0.3(9) . . . . ?
C03T C038 C03H C02Z 174.3(6) . . . . ?
C03V C01J C01V P4 178.8(5) . . . . ?
C03V C01J C01V C033 -3.6(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 1.000 0.500 0.000 91 3 ' '
2 0.735 0.595 0.206 251 41 ' '
3 0.528 0.028 0.148 8 0 ' '
4 0.767 0.096 0.294 249 41 ' '
5 0.228 0.502 0.209 27 6 ' '
6 0.272 0.002 0.291 27 6 ' '
7 0.980 0.527 0.360 6 0 ' '
8 0.500 0.000 0.500 91 3 ' '
9 0.235 0.905 0.706 252 41 ' '
10 0.028 0.472 0.648 8 0 ' '
11 0.267 0.404 0.794 249 41 ' '
12 0.728 -0.002 0.709 27 6 ' '
13 0.772 0.498 0.791 27 6 ' '
14 0.480 0.973 0.860 6 0 ' '

_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 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2226478'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H101 Fe2 N6 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C96 H101 F24 Fe2 N6 P8 Ru'
_chemical_formula_weight         2255.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P Cl Fe Ru F'
_chemical_oxdiff_usercomment     'C H O N P Cl Fe Ru F'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1182(2)
_cell_length_b                   14.2919(2)
_cell_length_c                   29.4846(3)
_cell_angle_alpha                80.0220(10)
_cell_angle_beta                 80.4080(10)
_cell_angle_gamma                76.5650(10)
_cell_volume                     5649.14(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33787
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.9800
_cell_measurement_theta_min      2.6660
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    3.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55284
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2302
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            63857
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.080
_diffrn_reflns_theta_min         2.669
_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 0.994
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00 144.00   0.50    0.27    --   76.11  57.00   0.00  170
  2  ω     62.00 148.00   0.50    0.27    --   76.11  57.00 -30.00  172
  3  ω     81.00 145.00   0.50    0.27    --   76.11 125.00 -90.00  128
  4  ω     53.00  82.00   0.50    0.27    --   76.11  38.00  90.00   58
  5  ω     97.00 148.00   0.50    0.27    --   76.11  38.00  90.00  102
  6  ω    -20.00   6.00   0.50    0.07    --   -0.94  38.00 -30.00   52
  7  ω     12.00  76.00   0.50    0.07    --   -0.94  38.00 -30.00  128
  8  ω     23.00  86.00   0.50    0.27    --   76.11-125.00-150.00  126
  9  ω     26.00  88.00   0.50    0.27    --   76.11-125.00 -30.00  124
 10  ω   -110.00 -20.00   0.50    0.27    --  -77.99 125.00 150.00  180
 11  ω   -105.00 -36.00   0.50    0.27    --  -77.99  77.00 120.00  138
 12  ω    -35.00  -8.00   0.50    0.27    --  -77.99  57.00  30.00   54
 13  ω    -92.00 -26.00   0.50    0.27    --  -77.99  57.00 150.00  132
 14  ω    -70.00 -12.00   0.50    0.27    --  -77.99  38.00 120.00  116
 15  ω    -94.00 -68.00   0.50    0.27    --  -77.99  57.00  30.00   52
 16  ω   -110.00 -54.00   0.50    0.27    --  -77.99 125.00 -30.00  112
 17  ω   -109.00 -22.00   0.50    0.27    --  -77.99 125.00-150.00  174
 18  ω    -72.00 -16.00   0.50    0.07    --   -0.94 -57.00-180.00  112
 19  ω    -10.00  21.00   0.50    0.07    --   -0.94 -57.00-180.00   62
 20  ω      1.00  33.00   0.50    0.07    --   -0.94 -99.00  60.00   64
 21  ω   -147.00 -83.00   0.50    0.27    --  -77.99-125.00  90.00  128
 22  ω   -122.00 -88.00   0.50    0.27    --  -77.99 -99.00 150.00   68
;
_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      0.0482606000
_diffrn_orient_matrix_UB_12      -0.0862726000
_diffrn_orient_matrix_UB_13      -0.0121221000
_diffrn_orient_matrix_UB_21      -0.0838936000
_diffrn_orient_matrix_UB_22      -0.0169380000
_diffrn_orient_matrix_UB_23      -0.0090446000
_diffrn_orient_matrix_UB_31      0.0176747000
_diffrn_orient_matrix_UB_32      0.0416877000
_diffrn_orient_matrix_UB_33      -0.0439975000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21066
_reflns_number_total             24880
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         24880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)²+7.4215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          ?
_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:
 C031(H031), C03E(H03G), C03K(H03O)
2.b Secondary CH2 refined with riding coordinates:
 C01H(H01B,H01G), C01I(H01H,H01I), C023(H02A,H02B), C02B(H02D,H02E)
2.c Aromatic/amide H refined with riding coordinates:
 C015(H015), C016(H016), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01J(H01J), C01K(H01K), C01M(H01M), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C022(H022), C024(H024), C025(H025), C027(H027),
 C028(H028), C029(H029), C02A(H02C), C02C(H02F), C02D(H02G), C02G(H02H),
 C02H(H02I), C02I(H02J), C02J(H02K), C02K(H02L), C02M(H02M), C02N(H02N),
 C02O(H02O), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U),
 C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C032(H032), C033(H033), C034(H034), C035(H035), C036(H036), C038(H038),
 C039(H039), C03A(H03A), C03B(H03B), C03D(H03F), C03F(H03H), C03G(H03I),
 C03H(H03J), C03J(H03N), C03L(H03P), C03P(H03T), C03T(H03X), C03U(H03Y)
2.d Idealised Me refined as rotating group:
 C03C(H03C,H03D,H03E), C03I(H03K,H03L,H03M), C03N(H03Q,H03R,H03S), C03R(H03U,
 H03V,H03W), C03V(H03Z,H,HA), C03W(H03,HB,HC), C03X(H1,HD,HE), C03Z(H2,HF,HG)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.63766(2) 0.41024(2) 0.24582(2) 0.02759(7) Uani 1 1 d . . . . .
Fe1 Fe 0.88717(3) 0.54483(4) 0.12359(2) 0.02763(11) Uani 1 1 d . . . . .
Fe2 Fe 0.41497(4) 0.21463(4) 0.35509(2) 0.02815(11) Uani 1 1 d . . . . .
P2 P 0.78995(6) 0.67883(6) 0.08919(3) 0.02757(16) Uani 1 1 d . . . . .
P3 P 0.49490(6) 0.21515(6) 0.41584(3) 0.02777(16) Uani 1 1 d . . . . .
P1 P 0.91895(6) 0.64822(7) 0.16622(3) 0.03154(18) Uani 1 1 d . . . . .
P4 P 0.30889(6) 0.34140(6) 0.38450(3) 0.03041(17) Uani 1 1 d . . . . .
P008 P 0.66996(7) 0.86300(7) 0.28913(3) 0.0391(2) Uani 1 1 d . . . . .
P09 P 1.18831(8) 0.24633(8) 0.20599(3) 0.0431(2) Uani 1 1 d . . . . .
P00A P 0.29952(8) 0.68692(8) 0.44715(3) 0.0415(2) Uani 1 1 d . . . . .
P00B P 0.76073(7) 0.34833(9) -0.00290(4) 0.0461(2) Uani 1 1 d . . . . .
F00C F 0.67491(19) 0.95976(17) 0.30884(8) 0.0497(5) Uani 1 1 d . . . . .
F00D F 0.66563(19) 0.76738(17) 0.26922(8) 0.0499(6) Uani 1 1 d . . . . .
F00E F 0.36784(18) 0.65216(18) 0.48783(8) 0.0480(5) Uani 1 1 d . . . . .
F00F F 0.25370(19) 0.59281(19) 0.46247(8) 0.0519(6) Uani 1 1 d . . . . .
F00G F 0.7428(2) 0.3941(2) -0.05433(9) 0.0632(7) Uani 1 1 d . . . . .
F00H F 0.5909(2) 0.9258(2) 0.25722(9) 0.0631(7) Uani 1 1 d . . . . .
F00I F 0.3836(2) 0.6277(2) 0.41317(9) 0.0602(7) Uani 1 1 d . . . . .
F00J F 0.7504(2) 0.80156(19) 0.32124(10) 0.0577(6) Uani 1 1 d . . . . .
F00K F 0.7558(2) 0.88293(18) 0.24822(9) 0.0602(7) Uani 1 1 d . . . . .
F00L F 0.58509(19) 0.8445(2) 0.33005(8) 0.0573(6) Uani 1 1 d . . . . .
F00M F 0.6540(2) 0.4026(2) 0.01648(9) 0.0619(7) Uani 1 1 d . . . . .
F00N F 0.2338(2) 0.7213(2) 0.40576(10) 0.0679(8) Uani 1 1 d . . . . .
F00O F 0.8018(2) 0.4421(2) 0.00233(9) 0.0608(7) Uani 1 1 d . . . . .
F00P F 0.7813(2) 0.3005(2) 0.04964(9) 0.0641(7) Uani 1 1 d . . . . .
F00Q F 1.0748(2) 0.2979(2) 0.21678(10) 0.0676(7) Uani 1 1 d . . . . .
F00R F 0.7173(2) 0.2582(2) -0.00767(11) 0.0676(7) Uani 1 1 d . . . . .
F00S F 0.8679(2) 0.2968(2) -0.02221(11) 0.0711(8) Uani 1 1 d . . . . .
F00T F 0.3462(3) 0.7808(2) 0.43197(11) 0.0725(8) Uani 1 1 d . . . . .
F00V F 1.1733(2) 0.1568(2) 0.24281(11) 0.0753(9) Uani 1 1 d . . . . .
F00W F 0.2160(2) 0.7446(2) 0.48142(12) 0.0749(9) Uani 1 1 d . . . . .
N4 N 0.5351(2) 0.5436(2) 0.24879(9) 0.0305(6) Uani 1 1 d . . . . .
N3 N 0.5730(2) 0.3801(2) 0.19213(9) 0.0326(6) Uani 1 1 d . . . . .
N2 N 0.4958(2) 0.2945(2) 0.31683(9) 0.0299(6) Uani 1 1 d . . . . .
N5 N 0.6964(2) 0.4434(2) 0.30070(9) 0.0290(5) Uani 1 1 d . . . . .
N6 N 0.7407(2) 0.2778(2) 0.24339(10) 0.0361(6) Uani 1 1 d . . . . .
N1 N 0.78689(19) 0.5092(2) 0.17082(9) 0.0292(5) Uani 1 1 d . . . . .
F013 F 1.2990(2) 0.1981(4) 0.19530(14) 0.1112(16) Uani 1 1 d . . . . .
C1 C 0.7315(2) 0.4760(2) 0.19856(11) 0.0290(6) Uani 1 1 d . . . . .
C015 C 0.6460(2) 0.5760(3) 0.08634(11) 0.0336(7) Uani 1 1 d . . . . .
H015 H 0.697122 0.519567 0.088703 0.040 Uiso 1 1 calc R U . . .
C016 C 0.5520(3) 0.5681(3) 0.08101(12) 0.0371(7) Uani 1 1 d . . . . .
H016 H 0.539272 0.506373 0.079576 0.045 Uiso 1 1 calc R U . . .
C017 C 0.6270(2) 0.1691(2) 0.40679(11) 0.0291(6) Uani 1 1 d . . . . .
C018 C 0.8303(2) 0.7211(3) 0.02862(11) 0.0308(6) Uani 1 1 d . . . . .
C2 C 0.5469(2) 0.3395(2) 0.29167(11) 0.0298(6) Uani 1 1 d . . . . .
C01A C 0.2781(3) 0.4327(3) 0.29471(11) 0.0343(7) Uani 1 1 d . . . . .
H01A H 0.307134 0.371305 0.284940 0.041 Uiso 1 1 calc R U . . .
C01B C 0.2719(2) 0.4445(3) 0.34118(11) 0.0317(7) Uani 1 1 d . . . . .
C01C C 0.9219(3) 0.6646(3) 0.25834(12) 0.0381(8) Uani 1 1 d . . . . .
H01C H 0.903296 0.732591 0.248855 0.046 Uiso 1 1 calc R U . . .
C01D C 0.7024(2) 0.5357(2) 0.30225(11) 0.0301(6) Uani 1 1 d . . . . .
H01D H 0.696475 0.581377 0.274792 0.036 Uiso 1 1 calc R U . . .
C01E C 0.2420(3) 0.5107(3) 0.26283(12) 0.0377(8) Uani 1 1 d . . . . .
H01E H 0.245878 0.502328 0.231254 0.045 Uiso 1 1 calc R U . . .
C01F C 0.2005(3) 0.6001(3) 0.27645(13) 0.0391(8) Uani 1 1 d . . . . .
H01F H 0.176316 0.653183 0.254261 0.047 Uiso 1 1 calc R U . . .
C01H C 0.4778(3) 0.3445(2) 0.41959(11) 0.0310(6) Uani 1 1 d . . . . .
H01B H 0.506685 0.353436 0.446498 0.037 Uiso 1 1 calc R U . . .
H01G H 0.510316 0.377702 0.391018 0.037 Uiso 1 1 calc R U . . .
C01I C 0.7808(3) 0.7827(3) 0.11971(11) 0.0346(7) Uani 1 1 d . . . . .
H01H H 0.823368 0.825888 0.101483 0.042 Uiso 1 1 calc R U . . .
H01I H 0.712275 0.820325 0.122464 0.042 Uiso 1 1 calc R U . . .
C01J C 0.7303(3) 0.4048(3) 0.37942(12) 0.0392(8) Uani 1 1 d . . . . .
H01J H 0.743313 0.356578 0.405466 0.047 Uiso 1 1 calc R U . . .
C01K C 0.7167(3) 0.5667(3) 0.34182(11) 0.0333(7) Uani 1 1 d . . . . .
H01K H 0.719256 0.632712 0.341473 0.040 Uiso 1 1 calc R U . . .
C01L C 0.9324(2) 0.5994(3) 0.22664(11) 0.0350(7) Uani 1 1 d . . . . .
C01M C 0.6862(3) 0.1805(3) 0.43824(12) 0.0368(7) Uani 1 1 d . . . . .
H01M H 0.657599 0.212752 0.464379 0.044 Uiso 1 1 calc R U . . .
C01N C 0.6651(2) 0.6666(2) 0.08820(11) 0.0296(6) Uani 1 1 d . . . . .
C01O C 0.4302(3) 0.6604(3) 0.29435(12) 0.0365(7) Uani 1 1 d . . . . .
H01O H 0.397234 0.674507 0.323992 0.044 Uiso 1 1 calc R U . . .
C01P C 0.4339(3) 0.1669(3) 0.55759(12) 0.0444(9) Uani 1 1 d . . . . .
H01P H 0.449275 0.190528 0.583088 0.053 Uiso 1 1 calc R U . . .
C01Q C 0.9593(3) 0.5007(3) 0.24048(12) 0.0403(8) Uani 1 1 d . . . . .
H01Q H 0.965797 0.456644 0.218885 0.048 Uiso 1 1 calc R U . . .
C01R C 0.4684(3) 0.7038(3) 0.21346(12) 0.0409(8) Uani 1 1 d . . . . .
H01R H 0.461677 0.748827 0.185814 0.049 Uiso 1 1 calc R U . . .
C01S C 0.7275(3) 0.5010(3) 0.38230(11) 0.0363(7) Uani 1 1 d . . . . .
C01T C 0.3754(3) 0.1000(3) 0.56545(13) 0.0446(9) Uani 1 1 d . . . . .
H01T H 0.347848 0.079588 0.596213 0.054 Uiso 1 1 calc R U . . .
C01U C 0.1928(3) 0.3163(3) 0.41570(13) 0.0411(8) Uani 1 1 d . . . . .
C01V C 0.9378(3) 0.4986(3) 0.05800(11) 0.0365(7) Uani 1 1 d . . . . .
H01V H 0.908283 0.525427 0.030647 0.044 Uiso 1 1 calc R U . . .
C01W C 0.4512(3) 0.1651(2) 0.47466(11) 0.0322(7) Uani 1 1 d . . . . .
C01X C 0.9167(3) 0.4178(3) 0.08929(12) 0.0354(7) Uani 1 1 d . . . . .
H01X H 0.870079 0.380959 0.086976 0.042 Uiso 1 1 calc R U . . .
C01Y C 0.4283(3) 0.3716(3) 0.16236(13) 0.0423(8) Uani 1 1 d . . . . .
H01Y H 0.358562 0.385048 0.165597 0.051 Uiso 1 1 calc R U . . .
C01Z C 0.4861(2) 0.5691(3) 0.28950(11) 0.0326(7) Uani 1 1 d . . . . .
H01Z H 0.490350 0.521523 0.316349 0.039 Uiso 1 1 calc R U . . .
C020 C 0.6263(3) 0.3390(3) 0.15569(11) 0.0339(7) Uani 1 1 d . . . . .
H020 H 0.695830 0.328616 0.152640 0.041 Uiso 1 1 calc R U . . .
F021 F 1.1568(3) 0.1999(4) 0.16860(14) 0.1183(16) Uani 1 1 d . . . . .
C022 C 0.4775(3) 0.6498(3) 0.07780(13) 0.0407(8) Uani 1 1 d . . . . .
H022 H 0.413301 0.643975 0.074621 0.049 Uiso 1 1 calc R U . . .
C023 C 0.8120(2) 0.7491(3) 0.16818(11) 0.0345(7) Uani 1 1 d . . . . .
H02A H 0.756999 0.728055 0.189917 0.041 Uiso 1 1 calc R U . . .
H02B H 0.828403 0.803785 0.179639 0.041 Uiso 1 1 calc R U . . .
C024 C 0.9388(3) 0.6292(3) 0.30371(13) 0.0426(9) Uani 1 1 d . . . . .
H024 H 0.931461 0.673049 0.325470 0.051 Uiso 1 1 calc R U . . .
C025 C 0.3809(3) 0.1575(3) 0.29856(13) 0.0389(8) Uani 1 1 d . . . . .
H025 H 0.384874 0.187890 0.267189 0.047 Uiso 1 1 calc R U . . .
F026 F 1.2002(3) 0.3382(4) 0.16871(18) 0.142(2) Uani 1 1 d . . . . .
C027 C 0.6698(3) 0.1214(3) 0.36883(12) 0.0359(7) Uani 1 1 d . . . . .
H027 H 0.630146 0.113382 0.347319 0.043 Uiso 1 1 calc R U . . .
C028 C 0.9664(3) 0.5303(3) 0.31750(13) 0.0442(9) Uani 1 1 d . . . . .
H028 H 0.978239 0.506683 0.348648 0.053 Uiso 1 1 calc R U . . .
C029 C 0.9769(3) 0.4011(3) 0.12474(13) 0.0409(8) Uani 1 1 d . . . . .
H029 H 0.977614 0.350874 0.150518 0.049 Uiso 1 1 calc R U . . .
C02A C 0.4747(3) 0.3962(3) 0.19461(12) 0.0382(8) Uani 1 1 d . . . . .
H02C H 0.435495 0.425913 0.219824 0.046 Uiso 1 1 calc R U . . .
C02B C 0.3673(3) 0.3866(3) 0.42532(12) 0.0362(7) Uani 1 1 d . . . . .
H02D H 0.355338 0.458390 0.419246 0.043 Uiso 1 1 calc R U . . .
H02E H 0.338322 0.367409 0.457587 0.043 Uiso 1 1 calc R U . . .
C02C C 0.3565(3) 0.0621(3) 0.52870(14) 0.0452(9) Uani 1 1 d . . . . .
H02F H 0.317241 0.014559 0.534187 0.054 Uiso 1 1 calc R U . . .
C02D C 0.2286(3) 0.5356(3) 0.35497(12) 0.0352(7) Uani 1 1 d . . . . .
H02G H 0.223089 0.544131 0.386615 0.042 Uiso 1 1 calc R U . . .
C02E C 0.4218(3) 0.7322(3) 0.25584(13) 0.0384(8) Uani 1 1 d . . . . .
C02F C 1.0276(3) 0.7003(3) 0.14806(12) 0.0405(8) Uani 1 1 d . . . . .
C02G C 0.4709(3) 0.2006(3) 0.51243(12) 0.0409(8) Uani 1 1 d . . . . .
H02H H 0.510008 0.248245 0.507347 0.049 Uiso 1 1 calc R U . . .
C02H C 0.4565(3) 0.0889(3) 0.31891(13) 0.0406(8) Uani 1 1 d . . . . .
H02I H 0.519738 0.064376 0.303441 0.049 Uiso 1 1 calc R U . . .
C02I C 0.2986(3) 0.1732(3) 0.33266(13) 0.0372(7) Uani 1 1 d . . . . .
H02J H 0.237084 0.215320 0.328203 0.045 Uiso 1 1 calc R U . . .
C02J C 0.5838(3) 0.3110(3) 0.12234(12) 0.0392(8) Uani 1 1 d . . . . .
H02K H 0.624379 0.280736 0.097600 0.047 Uiso 1 1 calc R U . . .
C02K C 0.5892(3) 0.7486(3) 0.08436(14) 0.0404(8) Uani 1 1 d . . . . .
H02L H 0.601467 0.810809 0.085285 0.048 Uiso 1 1 calc R U . . .
C02L C 0.4822(3) 0.3272(3) 0.12507(12) 0.0413(8) Uani 1 1 d . . . . .
C02M C 0.8961(3) 0.7803(3) -0.06374(12) 0.0425(8) Uani 1 1 d . . . . .
H02M H 0.917065 0.802644 -0.095259 0.051 Uiso 1 1 calc R U . . .
C02N C 0.7701(3) 0.0855(3) 0.36233(14) 0.0444(9) Uani 1 1 d . . . . .
H02N H 0.799125 0.052677 0.336422 0.053 Uiso 1 1 calc R U . . .
C02O C 0.3955(3) 0.0939(3) 0.48332(12) 0.0400(8) Uani 1 1 d . . . . .
H02O H 0.383719 0.066547 0.458151 0.048 Uiso 1 1 calc R U . . .
F02P F 1.2158(4) 0.2959(3) 0.24342(18) 0.138(2) Uani 1 1 d . . . . .
C02Q C 0.1938(3) 0.6129(3) 0.32264(13) 0.0396(8) Uani 1 1 d . . . . .
H02Q H 0.165358 0.674866 0.331975 0.048 Uiso 1 1 calc R U . . .
C02R C 0.7143(3) 0.3783(3) 0.33872(12) 0.0337(7) Uani 1 1 d . . . . .
H02R H 0.715975 0.311911 0.337647 0.040 Uiso 1 1 calc R U . . .
C02S C 0.3237(3) 0.1150(3) 0.37504(13) 0.0394(8) Uani 1 1 d . . . . .
H02S H 0.282273 0.111649 0.403925 0.047 Uiso 1 1 calc R U . . .
C02T C 0.5237(3) 0.6119(3) 0.21102(12) 0.0365(7) Uani 1 1 d . . . . .
H02T H 0.555452 0.595520 0.181557 0.044 Uiso 1 1 calc R U . . .
C02U C 0.9119(3) 0.7630(3) 0.01713(12) 0.0405(8) Uani 1 1 d . . . . .
H02U H 0.945739 0.771492 0.040915 0.049 Uiso 1 1 calc R U . . .
C02V C 0.1112(3) 0.3355(3) 0.39242(16) 0.0516(10) Uani 1 1 d . . . . .
H02V H 0.115406 0.363774 0.360705 0.062 Uiso 1 1 calc R U . . .
C02W C 0.9444(3) 0.7924(3) -0.02905(13) 0.0460(9) Uani 1 1 d . . . . .
H02W H 1.000333 0.821183 -0.036756 0.055 Uiso 1 1 calc R U . . .
C02X C 0.7136(3) 0.1962(3) 0.23867(12) 0.0455(9) Uani 1 1 d . . . . .
H02X H 0.645794 0.197962 0.239066 0.055 Uiso 1 1 calc R U . . .
C02Y C 0.9770(3) 0.4654(3) 0.28621(13) 0.0458(9) Uani 1 1 d . . . . .
H02Y H 0.996124 0.397515 0.295764 0.055 Uiso 1 1 calc R U . . .
C02Z C 0.7842(3) 0.7067(4) -0.00665(13) 0.0507(11) Uani 1 1 d . . . . .
H02Z H 0.729226 0.676615 0.000718 0.061 Uiso 1 1 calc R U . . .
C030 C 0.4224(3) 0.0627(3) 0.36609(13) 0.0403(8) Uani 1 1 d . . . . .
H030 H 0.458784 0.018095 0.388005 0.048 Uiso 1 1 calc R U . . .
C031 C 0.7281(3) 0.5320(3) 0.42875(13) 0.0467(9) Uani 1 1 d . . . . .
H031 H 0.761867 0.475008 0.449208 0.056 Uiso 1 1 calc R U . . .
C032 C 1.0355(3) 0.4708(3) 0.11567(14) 0.0464(10) Uani 1 1 d . . . . .
H032 H 1.083156 0.475443 0.133968 0.056 Uiso 1 1 calc R U . . .
C033 C 1.0111(3) 0.5335(3) 0.07416(13) 0.0436(9) Uani 1 1 d . . . . .
H033 H 1.038424 0.587949 0.060019 0.052 Uiso 1 1 calc R U . . .
C034 C 0.8175(3) 0.7358(4) -0.05257(13) 0.0569(12) Uani 1 1 d . . . . .
H034 H 0.785651 0.724814 -0.076532 0.068 Uiso 1 1 calc R U . . .
C035 C 0.4957(3) 0.7399(3) 0.07920(15) 0.0458(9) Uani 1 1 d . . . . .
H035 H 0.444367 0.796082 0.076639 0.055 Uiso 1 1 calc R U . . .
C036 C 1.1178(3) 0.6451(4) 0.15939(13) 0.0500(10) Uani 1 1 d . . . . .
H036 H 1.121293 0.581391 0.175961 0.060 Uiso 1 1 calc R U . . .
C038 C 1.0237(3) 0.7940(4) 0.12435(15) 0.0515(10) Uani 1 1 d . . . . .
H038 H 0.962657 0.833310 0.116890 0.062 Uiso 1 1 calc R U . . .
C039 C 0.8283(3) 0.0973(3) 0.39342(15) 0.0470(9) Uani 1 1 d . . . . .
H039 H 0.897257 0.072692 0.388696 0.056 Uiso 1 1 calc R U . . .
C03A C 0.7871(3) 0.1445(3) 0.43111(14) 0.0423(8) Uani 1 1 d . . . . .
H03A H 0.827487 0.152529 0.452293 0.051 Uiso 1 1 calc R U . . .
C03B C 1.1095(4) 0.8304(4) 0.11153(17) 0.0642(14) Uani 1 1 d . . . . .
H03B H 1.106933 0.893940 0.094913 0.077 Uiso 1 1 calc R U . . .
C03C C 0.6204(3) 0.5607(3) 0.45053(14) 0.0507(10) Uani 1 1 d . . . . .
H03C H 0.585854 0.615635 0.430503 0.076 Uiso 1 1 calc R U . . .
H03D H 0.618117 0.579336 0.481220 0.076 Uiso 1 1 calc R U . . .
H03E H 0.588606 0.505365 0.453750 0.076 Uiso 1 1 calc R U . . .
C03D C 0.7802(5) 0.1096(3) 0.23327(17) 0.0726(18) Uani 1 1 d . . . . .
H03F H 0.757112 0.054152 0.229837 0.087 Uiso 1 1 calc R U . . .
C03E C 0.3660(3) 0.8362(3) 0.25827(15) 0.0495(9) Uani 1 1 d . . . . .
H03G H 0.408759 0.878795 0.238763 0.059 Uiso 1 1 calc R U . . .
C03F C 0.1864(3) 0.2739(4) 0.46231(15) 0.0551(11) Uani 1 1 d . . . . .
H03H H 0.242324 0.259232 0.478287 0.066 Uiso 1 1 calc R U . . .
C03G C 0.8361(3) 0.2707(3) 0.24490(16) 0.0522(11) Uani 1 1 d . . . . .
H03I H 0.857317 0.326450 0.249387 0.063 Uiso 1 1 calc R U . . .
C03H C 1.2021(3) 0.6816(5) 0.14690(15) 0.0623(14) Uani 1 1 d . . . . .
H03J H 1.263143 0.642912 0.154780 0.075 Uiso 1 1 calc R U . . .
C03I C 0.3475(4) 0.8651(4) 0.30605(18) 0.0618(12) Uani 1 1 d . . . . .
H03K H 0.301186 0.829051 0.325936 0.093 Uiso 1 1 calc R U . . .
H03L H 0.319715 0.934939 0.304215 0.093 Uiso 1 1 calc R U . . .
H03M H 0.409539 0.850054 0.319193 0.093 Uiso 1 1 calc R U . . .
C03J C 1.1982(3) 0.7739(5) 0.12305(17) 0.0683(16) Uani 1 1 d . . . . .
H03N H 1.256449 0.798764 0.114497 0.082 Uiso 1 1 calc R U . . .
C03K C 0.4314(3) 0.3035(4) 0.08863(14) 0.0529(11) Uani 1 1 d . . . . .
H03O H 0.371443 0.279593 0.104551 0.063 Uiso 1 1 calc R U . . .
C03L C 0.0227(4) 0.3133(4) 0.4156(2) 0.0741(16) Uani 1 1 d . . . . .
H03P H -0.032673 0.325490 0.399434 0.089 Uiso 1 1 calc R U . . .
C03M C 0.8773(5) 0.1026(4) 0.2328(2) 0.095(3) Uani 1 1 d . . . . .
C03N C 0.2737(4) 0.8561(4) 0.2362(2) 0.0750(16) Uani 1 1 d . . . . .
H03Q H 0.289487 0.836928 0.205013 0.112 Uiso 1 1 calc R U . . .
H03R H 0.243949 0.925615 0.233948 0.112 Uiso 1 1 calc R U . . .
H03S H 0.227490 0.818804 0.255164 0.112 Uiso 1 1 calc R U . . .
C03P C 0.9052(4) 0.1859(4) 0.2402(2) 0.088(2) Uani 1 1 d . . . . .
H03T H 0.972165 0.184122 0.242092 0.106 Uiso 1 1 calc R U . . .
C03R C 0.7805(5) 0.6154(5) 0.42538(16) 0.0744(17) Uani 1 1 d . . . . .
H03U H 0.850340 0.593986 0.414239 0.112 Uiso 1 1 calc R U . . .
H03V H 0.773532 0.635548 0.456103 0.112 Uiso 1 1 calc R U . . .
H03W H 0.751339 0.670355 0.403637 0.112 Uiso 1 1 calc R U . . .
C03T C 0.0154(4) 0.2740(5) 0.4616(2) 0.089(2) Uani 1 1 d . . . . .
H03X H -0.045516 0.260949 0.477446 0.106 Uiso 1 1 calc R U . . .
C03U C 0.0972(4) 0.2533(5) 0.4851(2) 0.0774(17) Uani 1 1 d . . . . .
H03Y H 0.092298 0.224993 0.516793 0.093 Uiso 1 1 calc R U . . .
C03V C 0.4001(6) 0.3931(5) 0.0567(2) 0.107(3) Uani 1 1 d . . . . .
H03Z H 0.364121 0.444876 0.074701 0.160 Uiso 1 1 calc R U . . .
H H 0.357315 0.380883 0.036332 0.160 Uiso 1 1 calc R U . . .
HA H 0.458019 0.412852 0.037791 0.160 Uiso 1 1 calc R U . . .
C03W C 1.0220(6) 0.0137(6) 0.1886(3) 0.119(3) Uani 1 1 d . . . . .
H03 H 0.993466 0.049499 0.160862 0.179 Uiso 1 1 calc R U . . .
HB H 1.056187 -0.051810 0.182535 0.179 Uiso 1 1 calc R U . . .
HC H 1.068809 0.047870 0.196116 0.179 Uiso 1 1 calc R U . . .
C03X C 0.9655(5) -0.0564(4) 0.2700(3) 0.092(2) Uani 1 1 d . . . . .
H1 H 0.991176 -0.022596 0.289882 0.138 Uiso 1 1 calc R U . . .
HD H 1.012675 -0.116613 0.264135 0.138 Uiso 1 1 calc R U . . .
HE H 0.902897 -0.071958 0.285519 0.138 Uiso 1 1 calc R U . . .
C03Y C 0.9497(7) 0.0076(5) 0.2247(4) 0.172(6) Uani 1 1 d . . . . .
C03Z C 0.4954(5) 0.2257(5) 0.0608(2) 0.087(2) Uani 1 1 d . . . . .
H2 H 0.551785 0.250144 0.042777 0.130 Uiso 1 1 calc R U . . .
HF H 0.456733 0.209882 0.039563 0.130 Uiso 1 1 calc R U . . .
HG H 0.518829 0.167254 0.082033 0.130 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.114(3) . ?
Ru1 N3 2.103(3) . ?
Ru1 N5 2.104(3) . ?
Ru1 N6 2.106(3) . ?
Ru1 C1 2.023(3) . ?
Ru1 C2 2.011(3) . ?
Fe1 P2 2.2693(10) . ?
Fe1 P1 2.2592(9) . ?
Fe1 N1 1.907(3) . ?
Fe1 C01V 2.110(3) . ?
Fe1 C01X 2.154(3) . ?
Fe1 C029 2.147(4) . ?
Fe1 C032 2.110(4) . ?
Fe1 C033 2.077(3) . ?
Fe2 P3 2.2725(9) . ?
Fe2 P4 2.2645(10) . ?
Fe2 N2 1.900(3) . ?
Fe2 C025 2.144(3) . ?
Fe2 C02H 2.163(4) . ?
Fe2 C02I 2.106(3) . ?
Fe2 C02S 2.084(3) . ?
Fe2 C030 2.120(4) . ?
P2 C018 1.823(3) . ?
P2 C01I 1.835(4) . ?
P2 C01N 1.817(3) . ?
P3 C017 1.819(3) . ?
P3 C01H 1.828(3) . ?
P3 C01W 1.822(3) . ?
P1 C01L 1.821(3) . ?
P1 C023 1.831(4) . ?
P1 C02F 1.819(4) . ?
P4 C01B 1.813(4) . ?
P4 C01U 1.822(4) . ?
P4 C02B 1.842(4) . ?
P008 F00C 1.610(2) . ?
P008 F00D 1.595(2) . ?
P008 F00H 1.590(3) . ?
P008 F00J 1.602(3) . ?
P008 F00K 1.600(2) . ?
P008 F00L 1.586(2) . ?
P09 F00Q 1.604(3) . ?
P09 F00V 1.558(3) . ?
P09 F013 1.557(3) . ?
P09 F021 1.551(3) . ?
P09 F026 1.582(3) . ?
P09 F02P 1.553(3) . ?
P00A F00E 1.604(2) . ?
P00A F00F 1.590(3) . ?
P00A F00I 1.600(3) . ?
P00A F00N 1.596(3) . ?
P00A F00T 1.594(3) . ?
P00A F00W 1.591(3) . ?
P00B F00G 1.581(3) . ?
P00B F00M 1.589(3) . ?
P00B F00O 1.618(3) . ?
P00B F00P 1.626(3) . ?
P00B F00R 1.585(3) . ?
P00B F00S 1.580(3) . ?
N4 C01Z 1.345(4) . ?
N4 C02T 1.353(4) . ?
N3 C020 1.345(4) . ?
N3 C02A 1.345(4) . ?
N2 C2 1.163(4) . ?
N5 C01D 1.351(4) . ?
N5 C02R 1.345(4) . ?
N6 C02X 1.344(5) . ?
N6 C03G 1.335(5) . ?
N1 C1 1.153(4) . ?
C015 H015 0.9500 . ?
C015 C016 1.394(5) . ?
C015 C01N 1.394(5) . ?
C016 H016 0.9500 . ?
C016 C022 1.380(5) . ?
C017 C01M 1.400(5) . ?
C017 C027 1.389(5) . ?
C018 C02U 1.387(5) . ?
C018 C02Z 1.381(5) . ?
C01A H01A 0.9500 . ?
C01A C01B 1.395(5) . ?
C01A C01E 1.385(5) . ?
C01B C02D 1.401(5) . ?
C01C H01C 0.9500 . ?
C01C C01L 1.398(5) . ?
C01C C024 1.385(5) . ?
C01D H01D 0.9500 . ?
C01D C01K 1.378(4) . ?
C01E H01E 0.9500 . ?
C01E C01F 1.374(5) . ?
C01F H01F 0.9500 . ?
C01F C02Q 1.391(5) . ?
C01H H01B 0.9900 . ?
C01H H01G 0.9900 . ?
C01H C02B 1.527(5) . ?
C01I H01H 0.9900 . ?
C01I H01I 0.9900 . ?
C01I C023 1.529(5) . ?
C01J H01J 0.9500 . ?
C01J C01S 1.384(5) . ?
C01J C02R 1.386(5) . ?
C01K H01K 0.9500 . ?
C01K C01S 1.391(5) . ?
C01L C01Q 1.381(6) . ?
C01M H01M 0.9500 . ?
C01M C03A 1.390(5) . ?
C01N C02K 1.395(5) . ?
C01O H01O 0.9500 . ?
C01O C01Z 1.377(5) . ?
C01O C02E 1.393(5) . ?
C01P H01P 0.9500 . ?
C01P C01T 1.370(6) . ?
C01P C02G 1.393(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C02Y 1.398(5) . ?
C01R H01R 0.9500 . ?
C01R C02E 1.391(5) . ?
C01R C02T 1.371(5) . ?
C01S C031 1.513(5) . ?
C01T H01T 0.9500 . ?
C01T C02C 1.380(6) . ?
C01U C02V 1.388(6) . ?
C01U C03F 1.400(6) . ?
C01V H01V 0.9500 . ?
C01V C01X 1.404(5) . ?
C01V C033 1.426(5) . ?
C01W C02G 1.392(5) . ?
C01W C02O 1.391(5) . ?
C01X H01X 0.9500 . ?
C01X C029 1.410(5) . ?
C01Y H01Y 0.9500 . ?
C01Y C02A 1.374(5) . ?
C01Y C02L 1.389(5) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02J 1.389(5) . ?
C022 H022 0.9500 . ?
C022 C035 1.380(6) . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C024 H024 0.9500 . ?
C024 C028 1.383(6) . ?
C025 H025 0.9500 . ?
C025 C02H 1.408(6) . ?
C025 C02I 1.407(5) . ?
C027 H027 0.9500 . ?
C027 C02N 1.382(5) . ?
C028 H028 0.9500 . ?
C028 C02Y 1.385(6) . ?
C029 H029 0.9500 . ?
C029 C032 1.402(6) . ?
C02A H02C 0.9500 . ?
C02B H02D 0.9900 . ?
C02B H02E 0.9900 . ?
C02C H02F 0.9500 . ?
C02C C02O 1.400(5) . ?
C02D H02G 0.9500 . ?
C02D C02Q 1.383(5) . ?
C02E C03E 1.519(6) . ?
C02F C036 1.393(6) . ?
C02F C038 1.394(6) . ?
C02G H02H 0.9500 . ?
C02H H02I 0.9500 . ?
C02H C030 1.409(5) . ?
C02I H02J 0.9500 . ?
C02I C02S 1.424(5) . ?
C02J H02K 0.9500 . ?
C02J C02L 1.390(5) . ?
C02K H02L 0.9500 . ?
C02K C035 1.388(5) . ?
C02L C03K 1.510(5) . ?
C02M H02M 0.9500 . ?
C02M C02W 1.375(6) . ?
C02M C034 1.371(6) . ?
C02N H02N 0.9500 . ?
C02N C039 1.384(6) . ?
C02O H02O 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C030 1.426(6) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02U C02W 1.387(5) . ?
C02V H02V 0.9500 . ?
C02V C03L 1.397(6) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C03D 1.386(6) . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C02Z C034 1.382(5) . ?
C030 H030 0.9500 . ?
C031 H031 1.0000 . ?
C031 C03C 1.540(6) . ?
C031 C03R 1.523(6) . ?
C032 H032 0.9500 . ?
C032 C033 1.427(6) . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C036 C03H 1.379(6) . ?
C038 H038 0.9500 . ?
C038 C03B 1.397(6) . ?
C039 H039 0.9500 . ?
C039 C03A 1.375(6) . ?
C03A H03A 0.9500 . ?
C03B H03B 0.9500 . ?
C03B C03J 1.383(8) . ?
C03C H03C 0.9800 . ?
C03C H03D 0.9800 . ?
C03C H03E 0.9800 . ?
C03D H03F 0.9500 . ?
C03D C03M 1.350(9) . ?
C03E H03G 1.0000 . ?
C03E C03I 1.500(6) . ?
C03E C03N 1.499(7) . ?
C03F H03H 0.9500 . ?
C03F C03U 1.394(6) . ?
C03G H03I 0.9500 . ?
C03G C03P 1.379(6) . ?
C03H H03J 0.9500 . ?
C03H C03J 1.377(8) . ?
C03I H03K 0.9800 . ?
C03I H03L 0.9800 . ?
C03I H03M 0.9800 . ?
C03J H03N 0.9500 . ?
C03K H03O 1.0000 . ?
C03K C03V 1.476(8) . ?
C03K C03Z 1.526(8) . ?
C03L H03P 0.9500 . ?
C03L C03T 1.372(9) . ?
C03M C03P 1.400(10) . ?
C03M C03Y 1.525(7) . ?
C03N H03Q 0.9800 . ?
C03N H03R 0.9800 . ?
C03N H03S 0.9800 . ?
C03P H03T 0.9500 . ?
C03R H03U 0.9800 . ?
C03R H03V 0.9800 . ?
C03R H03W 0.9800 . ?
C03T H03X 0.9500 . ?
C03T C03U 1.392(9) . ?
C03U H03Y 0.9500 . ?
C03V H03Z 0.9800 . ?
C03V H 0.9800 . ?
C03V HA 0.9800 . ?
C03W H03 0.9800 . ?
C03W HB 0.9800 . ?
C03W HC 0.9800 . ?
C03W C03Y 1.355(10) . ?
C03X H1 0.9800 . ?
C03X HD 0.9800 . ?
C03X HE 0.9800 . ?
C03X C03Y 1.500(12) . ?
C03Z H2 0.9800 . ?
C03Z HF 0.9800 . ?
C03Z HG 0.9800 . ?

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
N3 Ru1 N4 90.73(11) . . ?
N3 Ru1 N5 177.57(11) . . ?
N3 Ru1 N6 89.90(12) . . ?
N5 Ru1 N4 87.24(11) . . ?
N5 Ru1 N6 92.13(12) . . ?
N6 Ru1 N4 179.37(12) . . ?
C1 Ru1 N4 90.92(12) . . ?
C1 Ru1 N3 90.44(11) . . ?
C1 Ru1 N5 90.93(11) . . ?
C1 Ru1 N6 89.01(12) . . ?
C2 Ru1 N4 91.27(12) . . ?
C2 Ru1 N3 88.40(11) . . ?
C2 Ru1 N5 90.31(11) . . ?
C2 Ru1 N6 88.81(12) . . ?
C2 Ru1 C1 177.53(13) . . ?
P1 Fe1 P2 84.83(3) . . ?
N1 Fe1 P2 95.82(9) . . ?
N1 Fe1 P1 91.63(8) . . ?
N1 Fe1 C01V 130.33(13) . . ?
N1 Fe1 C01X 97.56(13) . . ?
N1 Fe1 C029 95.43(14) . . ?
N1 Fe1 C032 125.64(15) . . ?
N1 Fe1 C033 160.78(15) . . ?
C01V Fe1 P2 89.55(11) . . ?
C01V Fe1 P1 138.04(11) . . ?
C01V Fe1 C01X 38.45(14) . . ?
C01V Fe1 C029 64.58(14) . . ?
C01V Fe1 C032 65.72(14) . . ?
C01X Fe1 P2 115.64(10) . . ?
C01X Fe1 P1 156.34(10) . . ?
C029 Fe1 P2 152.95(10) . . ?
C029 Fe1 P1 119.33(11) . . ?
C029 Fe1 C01X 38.28(14) . . ?
C032 Fe1 P2 138.52(13) . . ?
C032 Fe1 P1 92.15(11) . . ?
C032 Fe1 C01X 64.81(15) . . ?
C032 Fe1 C029 38.45(17) . . ?
C033 Fe1 P2 100.04(13) . . ?
C033 Fe1 P1 100.49(11) . . ?
C033 Fe1 C01V 39.81(15) . . ?
C033 Fe1 C01X 65.78(15) . . ?
C033 Fe1 C029 65.65(16) . . ?
C033 Fe1 C032 39.85(17) . . ?
P4 Fe2 P3 82.98(3) . . ?
N2 Fe2 P3 89.22(8) . . ?
N2 Fe2 P4 93.61(9) . . ?
N2 Fe2 C025 94.82(13) . . ?
N2 Fe2 C02H 99.45(13) . . ?
N2 Fe2 C02I 123.87(13) . . ?
N2 Fe2 C02S 160.44(13) . . ?
N2 Fe2 C030 132.93(14) . . ?
C025 Fe2 P3 156.29(11) . . ?
C025 Fe2 P4 119.95(11) . . ?
C025 Fe2 C02H 38.15(15) . . ?
C02H Fe2 P3 118.14(11) . . ?
C02H Fe2 P4 155.05(11) . . ?
C02I Fe2 P3 146.69(11) . . ?
C02I Fe2 P4 90.49(11) . . ?
C02I Fe2 C025 38.65(14) . . ?
C02I Fe2 C02H 64.58(15) . . ?
C02I Fe2 C030 65.83(15) . . ?
C02S Fe2 P3 108.49(11) . . ?
C02S Fe2 P4 96.68(11) . . ?
C02S Fe2 C025 65.62(14) . . ?
C02S Fe2 C02H 65.25(15) . . ?
C02S Fe2 C02I 39.74(15) . . ?
C02S Fe2 C030 39.65(15) . . ?
C030 Fe2 P3 95.56(10) . . ?
C030 Fe2 P4 133.45(11) . . ?
C030 Fe2 C025 64.85(15) . . ?
C030 Fe2 C02H 38.41(15) . . ?
C018 P2 Fe1 116.74(11) . . ?
C018 P2 C01I 104.66(16) . . ?
C01I P2 Fe1 110.08(12) . . ?
C01N P2 Fe1 114.53(11) . . ?
C01N P2 C018 103.16(15) . . ?
C01N P2 C01I 106.75(16) . . ?
C017 P3 Fe2 115.12(11) . . ?
C017 P3 C01H 105.93(15) . . ?
C017 P3 C01W 106.79(15) . . ?
C01H P3 Fe2 103.15(11) . . ?
C01W P3 Fe2 121.11(12) . . ?
C01W P3 C01H 102.92(15) . . ?
C01L P1 Fe1 115.39(13) . . ?
C01L P1 C023 105.47(16) . . ?
C023 P1 Fe1 106.50(11) . . ?
C02F P1 Fe1 119.50(11) . . ?
C02F P1 C01L 101.57(16) . . ?
C02F P1 C023 107.44(18) . . ?
C01B P4 Fe2 114.08(11) . . ?
C01B P4 C01U 103.69(17) . . ?
C01B P4 C02B 106.14(16) . . ?
C01U P4 Fe2 115.98(13) . . ?
C01U P4 C02B 106.72(18) . . ?
C02B P4 Fe2 109.52(12) . . ?
F00D P008 F00C 179.53(15) . . ?
F00D P008 F00J 90.65(14) . . ?
F00D P008 F00K 89.86(13) . . ?
F00H P008 F00C 89.58(14) . . ?
F00H P008 F00D 90.33(15) . . ?
F00H P008 F00J 178.88(16) . . ?
F00H P008 F00K 89.60(17) . . ?
F00J P008 F00C 89.42(14) . . ?
F00K P008 F00C 89.67(13) . . ?
F00K P008 F00J 89.87(16) . . ?
F00L P008 F00C 89.47(14) . . ?
F00L P008 F00D 91.00(14) . . ?
F00L P008 F00H 90.52(16) . . ?
F00L P008 F00J 89.99(15) . . ?
F00L P008 F00K 179.13(15) . . ?
F00V P09 F00Q 91.16(17) . . ?
F00V P09 F026 178.37(19) . . ?
F013 P09 F00Q 179.0(2) . . ?
F013 P09 F00V 89.7(2) . . ?
F013 P09 F026 91.9(2) . . ?
F021 P09 F00Q 86.8(2) . . ?
F021 P09 F00V 90.3(2) . . ?
F021 P09 F013 93.7(3) . . ?
F021 P09 F026 89.3(3) . . ?
F021 P09 F02P 177.6(3) . . ?
F026 P09 F00Q 87.2(2) . . ?
F02P P09 F00Q 90.9(2) . . ?
F02P P09 F00V 90.5(2) . . ?
F02P P09 F013 88.5(3) . . ?
F02P P09 F026 89.9(3) . . ?
F00F P00A F00E 90.35(13) . . ?
F00F P00A F00I 89.10(15) . . ?
F00F P00A F00N 90.25(15) . . ?
F00F P00A F00T 179.54(18) . . ?
F00F P00A F00W 90.32(16) . . ?
F00I P00A F00E 89.48(14) . . ?
F00N P00A F00E 178.63(17) . . ?
F00N P00A F00I 89.30(17) . . ?
F00T P00A F00E 89.23(14) . . ?
F00T P00A F00I 90.70(18) . . ?
F00T P00A F00N 90.16(15) . . ?
F00W P00A F00E 90.08(15) . . ?
F00W P00A F00I 179.3(2) . . ?
F00W P00A F00N 91.15(18) . . ?
F00W P00A F00T 89.88(19) . . ?
F00G P00B F00M 90.75(16) . . ?
F00G P00B F00O 89.60(15) . . ?
F00G P00B F00P 178.95(17) . . ?
F00G P00B F00R 90.19(17) . . ?
F00M P00B F00O 88.68(16) . . ?
F00M P00B F00P 90.29(16) . . ?
F00O P00B F00P 90.27(15) . . ?
F00R P00B F00M 89.64(16) . . ?
F00R P00B F00O 178.30(17) . . ?
F00R P00B F00P 89.97(17) . . ?
F00S P00B F00G 89.06(17) . . ?
F00S P00B F00M 178.54(18) . . ?
F00S P00B F00O 89.87(16) . . ?
F00S P00B F00P 89.90(17) . . ?
F00S P00B F00R 91.81(17) . . ?
C01Z N4 Ru1 121.2(2) . . ?
C01Z N4 C02T 116.5(3) . . ?
C02T N4 Ru1 121.9(2) . . ?
C020 N3 Ru1 122.6(2) . . ?
C02A N3 Ru1 120.4(2) . . ?
C02A N3 C020 116.9(3) . . ?
C2 N2 Fe2 176.0(3) . . ?
C01D N5 Ru1 120.3(2) . . ?
C02R N5 Ru1 121.7(2) . . ?
C02R N5 C01D 117.1(3) . . ?
C02X N6 Ru1 121.2(3) . . ?
C03G N6 Ru1 122.3(3) . . ?
C03G N6 C02X 116.4(4) . . ?
C1 N1 Fe1 171.5(3) . . ?
N1 C1 Ru1 176.6(3) . . ?
C016 C015 H015 120.0 . . ?
C016 C015 C01N 120.1(3) . . ?
C01N C015 H015 120.0 . . ?
C015 C016 H016 119.9 . . ?
C022 C016 C015 120.2(4) . . ?
C022 C016 H016 119.9 . . ?
C01M C017 P3 120.3(3) . . ?
C027 C017 P3 120.2(3) . . ?
C027 C017 C01M 119.5(3) . . ?
C02U C018 P2 120.1(3) . . ?
C02Z C018 P2 120.9(3) . . ?
C02Z C018 C02U 118.8(3) . . ?
N2 C2 Ru1 176.4(3) . . ?
C01B C01A H01A 120.0 . . ?
C01E C01A H01A 120.0 . . ?
C01E C01A C01B 119.9(3) . . ?
C01A C01B P4 120.8(3) . . ?
C01A C01B C02D 119.2(3) . . ?
C02D C01B P4 119.8(2) . . ?
C01L C01C H01C 120.3 . . ?
C024 C01C H01C 120.3 . . ?
C024 C01C C01L 119.4(4) . . ?
N5 C01D H01D 118.5 . . ?
N5 C01D C01K 123.0(3) . . ?
C01K C01D H01D 118.5 . . ?
C01A C01E H01E 119.7 . . ?
C01F C01E C01A 120.6(3) . . ?
C01F C01E H01E 119.7 . . ?
C01E C01F H01F 119.9 . . ?
C01E C01F C02Q 120.1(3) . . ?
C02Q C01F H01F 119.9 . . ?
P3 C01H H01B 110.2 . . ?
P3 C01H H01G 110.2 . . ?
H01B C01H H01G 108.5 . . ?
C02B C01H P3 107.4(2) . . ?
C02B C01H H01B 110.2 . . ?
C02B C01H H01G 110.2 . . ?
P2 C01I H01H 109.4 . . ?
P2 C01I H01I 109.4 . . ?
H01H C01I H01I 108.0 . . ?
C023 C01I P2 111.1(3) . . ?
C023 C01I H01H 109.4 . . ?
C023 C01I H01I 109.4 . . ?
C01S C01J H01J 119.8 . . ?
C01S C01J C02R 120.3(3) . . ?
C02R C01J H01J 119.8 . . ?
C01D C01K H01K 120.2 . . ?
C01D C01K C01S 119.7(3) . . ?
C01S C01K H01K 120.1 . . ?
C01C C01L P1 118.4(3) . . ?
C01Q C01L P1 121.1(3) . . ?
C01Q C01L C01C 120.3(3) . . ?
C017 C01M H01M 120.1 . . ?
C03A C01M C017 119.8(3) . . ?
C03A C01M H01M 120.1 . . ?
C015 C01N P2 120.1(3) . . ?
C015 C01N C02K 119.0(3) . . ?
C02K C01N P2 120.5(3) . . ?
C01Z C01O H01O 120.0 . . ?
C01Z C01O C02E 120.1(3) . . ?
C02E C01O H01O 120.0 . . ?
C01T C01P H01P 119.8 . . ?
C01T C01P C02G 120.4(4) . . ?
C02G C01P H01P 119.8 . . ?
C01L C01Q H01Q 120.0 . . ?
C01L C01Q C02Y 120.1(4) . . ?
C02Y C01Q H01Q 120.0 . . ?
C02E C01R H01R 119.5 . . ?
C02T C01R H01R 119.5 . . ?
C02T C01R C02E 121.0(3) . . ?
C01J C01S C01K 117.0(3) . . ?
C01J C01S C031 120.1(3) . . ?
C01K C01S C031 122.7(4) . . ?
C01P C01T H01T 120.0 . . ?
C01P C01T C02C 120.0(3) . . ?
C02C C01T H01T 120.0 . . ?
C02V C01U P4 119.6(3) . . ?
C02V C01U C03F 119.8(4) . . ?
C03F C01U P4 120.6(3) . . ?
Fe1 C01V H01V 124.6 . . ?
C01X C01V Fe1 72.46(19) . . ?
C01X C01V H01V 125.7 . . ?
C01X C01V C033 108.6(3) . . ?
C033 C01V Fe1 68.84(19) . . ?
C033 C01V H01V 125.7 . . ?
C02G C01W P3 119.8(3) . . ?
C02O C01W P3 121.9(3) . . ?
C02O C01W C02G 118.3(3) . . ?
Fe1 C01X H01X 125.8 . . ?
C01V C01X Fe1 69.1(2) . . ?
C01V C01X H01X 126.1 . . ?
C01V C01X C029 107.8(3) . . ?
C029 C01X Fe1 70.6(2) . . ?
C029 C01X H01X 126.1 . . ?
C02A C01Y H01Y 119.6 . . ?
C02A C01Y C02L 120.7(4) . . ?
C02L C01Y H01Y 119.6 . . ?
N4 C01Z C01O 123.5(3) . . ?
N4 C01Z H01Z 118.2 . . ?
C01O C01Z H01Z 118.2 . . ?
N3 C020 H020 118.6 . . ?
N3 C020 C02J 122.8(3) . . ?
C02J C020 H020 118.6 . . ?
C016 C022 H022 119.9 . . ?
C035 C022 C016 120.2(3) . . ?
C035 C022 H022 119.9 . . ?
P1 C023 H02A 109.6 . . ?
P1 C023 H02B 109.6 . . ?
C01I C023 P1 110.1(2) . . ?
C01I C023 H02A 109.6 . . ?
C01I C023 H02B 109.6 . . ?
H02A C023 H02B 108.2 . . ?
C01C C024 H024 119.8 . . ?
C028 C024 C01C 120.4(4) . . ?
C028 C024 H024 119.8 . . ?
Fe2 C025 H025 124.9 . . ?
C02H C025 Fe2 71.7(2) . . ?
C02H C025 H025 125.9 . . ?
C02I C025 Fe2 69.20(19) . . ?
C02I C025 H025 125.9 . . ?
C02I C025 C02H 108.3(3) . . ?
C017 C027 H027 120.0 . . ?
C02N C027 C017 120.1(3) . . ?
C02N C027 H027 120.0 . . ?
C024 C028 H028 119.8 . . ?
C024 C028 C02Y 120.5(4) . . ?
C02Y C028 H028 119.8 . . ?
Fe1 C029 H029 125.4 . . ?
C01X C029 Fe1 71.1(2) . . ?
C01X C029 H029 125.6 . . ?
C032 C029 Fe1 69.4(2) . . ?
C032 C029 C01X 108.7(3) . . ?
C032 C029 H029 125.6 . . ?
N3 C02A C01Y 123.0(3) . . ?
N3 C02A H02C 118.5 . . ?
C01Y C02A H02C 118.5 . . ?
P4 C02B H02D 109.7 . . ?
P4 C02B H02E 109.7 . . ?
C01H C02B P4 109.9(2) . . ?
C01H C02B H02D 109.7 . . ?
C01H C02B H02E 109.7 . . ?
H02D C02B H02E 108.2 . . ?
C01T C02C H02F 120.1 . . ?
C01T C02C C02O 119.8(4) . . ?
C02O C02C H02F 120.1 . . ?
C01B C02D H02G 119.9 . . ?
C02Q C02D C01B 120.2(3) . . ?
C02Q C02D H02G 119.9 . . ?
C01O C02E C03E 123.8(3) . . ?
C01R C02E C01O 116.0(3) . . ?
C01R C02E C03E 120.2(3) . . ?
C036 C02F P1 118.7(3) . . ?
C036 C02F C038 118.7(4) . . ?
C038 C02F P1 122.7(3) . . ?
C01P C02G H02H 119.7 . . ?
C01W C02G C01P 120.7(3) . . ?
C01W C02G H02H 119.7 . . ?
Fe2 C02H H02I 126.5 . . ?
C025 C02H Fe2 70.2(2) . . ?
C025 C02H H02I 125.7 . . ?
C025 C02H C030 108.5(3) . . ?
C030 C02H Fe2 69.1(2) . . ?
C030 C02H H02I 125.7 . . ?
Fe2 C02I H02J 124.2 . . ?
C025 C02I Fe2 72.1(2) . . ?
C025 C02I H02J 126.0 . . ?
C025 C02I C02S 108.1(3) . . ?
C02S C02I Fe2 69.32(19) . . ?
C02S C02I H02J 126.0 . . ?
C020 C02J H02K 119.9 . . ?
C020 C02J C02L 120.2(3) . . ?
C02L C02J H02K 119.9 . . ?
C01N C02K H02L 119.8 . . ?
C035 C02K C01N 120.4(4) . . ?
C035 C02K H02L 119.8 . . ?
C01Y C02L C02J 116.3(3) . . ?
C01Y C02L C03K 120.8(4) . . ?
C02J C02L C03K 122.8(3) . . ?
C02W C02M H02M 120.2 . . ?
C034 C02M H02M 120.2 . . ?
C034 C02M C02W 119.6(3) . . ?
C027 C02N H02N 119.9 . . ?
C027 C02N C039 120.2(4) . . ?
C039 C02N H02N 119.9 . . ?
C01W C02O C02C 120.7(3) . . ?
C01W C02O H02O 119.6 . . ?
C02C C02O H02O 119.6 . . ?
C01F C02Q H02Q 120.0 . . ?
C02D C02Q C01F 119.9(4) . . ?
C02D C02Q H02Q 120.0 . . ?
N5 C02R C01J 122.3(3) . . ?
N5 C02R H02R 118.8 . . ?
C01J C02R H02R 118.8 . . ?
Fe2 C02S H02S 122.9 . . ?
C02I C02S Fe2 70.9(2) . . ?
C02I C02S H02S 126.3 . . ?
C02I C02S C030 107.3(3) . . ?
C030 C02S Fe2 71.5(2) . . ?
C030 C02S H02S 126.3 . . ?
N4 C02T C01R 122.8(3) . . ?
N4 C02T H02T 118.6 . . ?
C01R C02T H02T 118.6 . . ?
C018 C02U H02U 119.9 . . ?
C018 C02U C02W 120.1(3) . . ?
C02W C02U H02U 119.9 . . ?
C01U C02V H02V 120.0 . . ?
C01U C02V C03L 120.0(5) . . ?
C03L C02V H02V 120.0 . . ?
C02M C02W C02U 120.4(3) . . ?
C02M C02W H02W 119.8 . . ?
C02U C02W H02W 119.8 . . ?
N6 C02X H02X 118.5 . . ?
N6 C02X C03D 122.9(5) . . ?
C03D C02X H02X 118.5 . . ?
C01Q C02Y H02Y 120.3 . . ?
C028 C02Y C01Q 119.4(4) . . ?
C028 C02Y H02Y 120.3 . . ?
C018 C02Z H02Z 119.7 . . ?
C018 C02Z C034 120.6(3) . . ?
C034 C02Z H02Z 119.7 . . ?
Fe2 C030 H030 124.2 . . ?
C02H C030 Fe2 72.4(2) . . ?
C02H C030 C02S 107.8(3) . . ?
C02H C030 H030 126.1 . . ?
C02S C030 Fe2 68.8(2) . . ?
C02S C030 H030 126.1 . . ?
C01S C031 H031 108.5 . . ?
C01S C031 C03C 107.3(3) . . ?
C01S C031 C03R 113.6(3) . . ?
C03C C031 H031 108.5 . . ?
C03R C031 H031 108.5 . . ?
C03R C031 C03C 110.5(4) . . ?
Fe1 C032 H032 124.6 . . ?
C029 C032 Fe1 72.2(2) . . ?
C029 C032 H032 126.0 . . ?
C029 C032 C033 108.1(3) . . ?
C033 C032 Fe1 68.8(2) . . ?
C033 C032 H032 126.0 . . ?
Fe1 C033 H033 122.4 . . ?
C01V C033 Fe1 71.35(19) . . ?
C01V C033 C032 106.8(3) . . ?
C01V C033 H033 126.6 . . ?
C032 C033 Fe1 71.3(2) . . ?
C032 C033 H033 126.6 . . ?
C02M C034 C02Z 120.4(4) . . ?
C02M C034 H034 119.8 . . ?
C02Z C034 H034 119.8 . . ?
C022 C035 C02K 120.0(4) . . ?
C022 C035 H035 120.0 . . ?
C02K C035 H035 120.0 . . ?
C02F C036 H036 119.5 . . ?
C03H C036 C02F 120.9(5) . . ?
C03H C036 H036 119.5 . . ?
C02F C038 H038 119.9 . . ?
C02F C038 C03B 120.1(5) . . ?
C03B C038 H038 119.9 . . ?
C02N C039 H039 119.8 . . ?
C03A C039 C02N 120.4(4) . . ?
C03A C039 H039 119.8 . . ?
C01M C03A H03A 120.0 . . ?
C039 C03A C01M 120.0(4) . . ?
C039 C03A H03A 120.0 . . ?
C038 C03B H03B 120.0 . . ?
C03J C03B C038 120.0(5) . . ?
C03J C03B H03B 120.0 . . ?
C031 C03C H03C 109.5 . . ?
C031 C03C H03D 109.5 . . ?
C031 C03C H03E 109.5 . . ?
H03C C03C H03D 109.5 . . ?
H03C C03C H03E 109.5 . . ?
H03D C03C H03E 109.5 . . ?
C02X C03D H03F 119.4 . . ?
C03M C03D C02X 121.1(5) . . ?
C03M C03D H03F 119.4 . . ?
C02E C03E H03G 106.3 . . ?
C03I C03E C02E 114.2(4) . . ?
C03I C03E H03G 106.3 . . ?
C03N C03E C02E 110.7(4) . . ?
C03N C03E H03G 106.3 . . ?
C03N C03E C03I 112.4(4) . . ?
C01U C03F H03H 120.3 . . ?
C03U C03F C01U 119.4(5) . . ?
C03U C03F H03H 120.3 . . ?
N6 C03G H03I 118.6 . . ?
N6 C03G C03P 122.8(5) . . ?
C03P C03G H03I 118.6 . . ?
C036 C03H H03J 119.9 . . ?
C03J C03H C036 120.2(5) . . ?
C03J C03H H03J 119.9 . . ?
C03E C03I H03K 109.5 . . ?
C03E C03I H03L 109.5 . . ?
C03E C03I H03M 109.5 . . ?
H03K C03I H03L 109.5 . . ?
H03K C03I H03M 109.5 . . ?
H03L C03I H03M 109.5 . . ?
C03B C03J H03N 120.0 . . ?
C03H C03J C03B 120.1(4) . . ?
C03H C03J H03N 120.0 . . ?
C02L C03K H03O 108.3 . . ?
C02L C03K C03Z 113.4(4) . . ?
C03V C03K C02L 109.0(4) . . ?
C03V C03K H03O 108.3 . . ?
C03V C03K C03Z 109.4(5) . . ?
C03Z C03K H03O 108.3 . . ?
C02V C03L H03P 119.8 . . ?
C03T C03L C02V 120.5(5) . . ?
C03T C03L H03P 119.8 . . ?
C03D C03M C03P 116.1(4) . . ?
C03D C03M C03Y 120.1(7) . . ?
C03P C03M C03Y 123.8(8) . . ?
C03E C03N H03Q 109.5 . . ?
C03E C03N H03R 109.5 . . ?
C03E C03N H03S 109.5 . . ?
H03Q C03N H03R 109.5 . . ?
H03Q C03N H03S 109.5 . . ?
H03R C03N H03S 109.5 . . ?
C03G C03P C03M 120.4(6) . . ?
C03G C03P H03T 119.8 . . ?
C03M C03P H03T 119.8 . . ?
C031 C03R H03U 109.5 . . ?
C031 C03R H03V 109.5 . . ?
C031 C03R H03W 109.5 . . ?
H03U C03R H03V 109.5 . . ?
H03U C03R H03W 109.5 . . ?
H03V C03R H03W 109.5 . . ?
C03L C03T H03X 120.0 . . ?
C03L C03T C03U 119.9(5) . . ?
C03U C03T H03X 120.0 . . ?
C03F C03U H03Y 119.8 . . ?
C03T C03U C03F 120.3(5) . . ?
C03T C03U H03Y 119.8 . . ?
C03K C03V H03Z 109.5 . . ?
C03K C03V H 109.5 . . ?
C03K C03V HA 109.5 . . ?
H03Z C03V H 109.5 . . ?
H03Z C03V HA 109.5 . . ?
H C03V HA 109.5 . . ?
H03 C03W HB 109.5 . . ?
H03 C03W HC 109.5 . . ?
HB C03W HC 109.5 . . ?
C03Y C03W H03 109.5 . . ?
C03Y C03W HB 109.5 . . ?
C03Y C03W HC 109.5 . . ?
H1 C03X HD 109.5 . . ?
H1 C03X HE 109.5 . . ?
HD C03X HE 109.5 . . ?
C03Y C03X H1 109.5 . . ?
C03Y C03X HD 109.5 . . ?
C03Y C03X HE 109.5 . . ?
C03W C03Y C03M 115.9(6) . . ?
C03W C03Y C03X 123.1(8) . . ?
C03X C03Y C03M 110.7(6) . . ?
C03K C03Z H2 109.5 . . ?
C03K C03Z HF 109.5 . . ?
C03K C03Z HG 109.5 . . ?
H2 C03Z HF 109.5 . . ?
H2 C03Z HG 109.5 . . ?
HF C03Z HG 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N4 C01Z C01O 169.8(3) . . . . ?
Ru1 N4 C02T C01R -170.4(3) . . . . ?
Ru1 N3 C020 C02J 174.1(3) . . . . ?
Ru1 N3 C02A C01Y -175.2(3) . . . . ?
Ru1 N5 C01D C01K 163.5(3) . . . . ?
Ru1 N5 C02R C01J -164.3(3) . . . . ?
Ru1 N6 C02X C03D 174.8(3) . . . . ?
Ru1 N6 C03G C03P -175.6(4) . . . . ?
Fe1 P2 C018 C02U -70.4(3) . . . . ?
Fe1 P2 C018 C02Z 105.5(3) . . . . ?
Fe1 P2 C01I C023 -17.8(3) . . . . ?
Fe1 P2 C01N C015 -30.2(3) . . . . ?
Fe1 P2 C01N C02K 156.5(3) . . . . ?
Fe1 P1 C01L C01C -160.6(2) . . . . ?
Fe1 P1 C01L C01Q 24.0(3) . . . . ?
Fe1 P1 C023 C01I -45.5(3) . . . . ?
Fe1 P1 C02F C036 -81.5(3) . . . . ?
Fe1 P1 C02F C038 100.3(3) . . . . ?
Fe1 C01V C01X C029 -60.2(2) . . . . ?
Fe1 C01V C033 C032 63.0(2) . . . . ?
Fe1 C01X C029 C032 -59.4(3) . . . . ?
Fe1 C029 C032 C033 -59.7(2) . . . . ?
Fe1 C032 C033 C01V -63.0(2) . . . . ?
Fe2 P3 C017 C01M 169.4(2) . . . . ?
Fe2 P3 C017 C027 -11.3(3) . . . . ?
Fe2 P3 C01H C02B 56.5(2) . . . . ?
Fe2 P3 C01W C02G -152.5(3) . . . . ?
Fe2 P3 C01W C02O 25.5(4) . . . . ?
Fe2 P4 C01B C01A 22.5(3) . . . . ?
Fe2 P4 C01B C02D -163.1(2) . . . . ?
Fe2 P4 C01U C02V -94.6(3) . . . . ?
Fe2 P4 C01U C03F 82.5(4) . . . . ?
Fe2 P4 C02B C01H 13.9(3) . . . . ?
Fe2 C025 C02H C030 58.7(2) . . . . ?
Fe2 C025 C02I C02S -60.3(2) . . . . ?
Fe2 C02H C030 C02S 60.0(2) . . . . ?
Fe2 C02I C02S C030 -62.7(2) . . . . ?
Fe2 C02S C030 C02H -62.4(3) . . . . ?
P2 C018 C02U C02W 178.0(3) . . . . ?
P2 C018 C02Z C034 -177.6(4) . . . . ?
P2 C01I C023 P1 40.1(3) . . . . ?
P2 C01N C02K C035 173.9(3) . . . . ?
P3 C017 C01M C03A 179.6(3) . . . . ?
P3 C017 C027 C02N -179.3(3) . . . . ?
P3 C01H C02B P4 -44.6(3) . . . . ?
P3 C01W C02G C01P 176.7(3) . . . . ?
P3 C01W C02O C02C -175.1(3) . . . . ?
P1 C01L C01Q C02Y 174.7(3) . . . . ?
P1 C02F C036 C03H -179.3(3) . . . . ?
P1 C02F C038 C03B 179.6(3) . . . . ?
P4 C01B C02D C02Q -175.4(3) . . . . ?
P4 C01U C02V C03L 177.7(4) . . . . ?
P4 C01U C03F C03U -178.5(4) . . . . ?
N3 C020 C02J C02L 1.6(6) . . . . ?
N5 C01D C01K C01S 1.2(5) . . . . ?
N6 C02X C03D C03M 0.5(7) . . . . ?
N6 C03G C03P C03M 1.1(9) . . . . ?
C015 C016 C022 C035 0.9(6) . . . . ?
C015 C01N C02K C035 0.6(5) . . . . ?
C016 C015 C01N P2 -173.7(3) . . . . ?
C016 C015 C01N C02K -0.4(5) . . . . ?
C016 C022 C035 C02K -0.7(6) . . . . ?
C017 P3 C01H C02B 177.8(2) . . . . ?
C017 P3 C01W C02G 73.1(3) . . . . ?
C017 P3 C01W C02O -108.9(3) . . . . ?
C017 C01M C03A C039 -0.4(6) . . . . ?
C017 C027 C02N C039 -0.3(6) . . . . ?
C018 P2 C01I C023 -144.0(2) . . . . ?
C018 P2 C01N C015 97.7(3) . . . . ?
C018 P2 C01N C02K -75.5(3) . . . . ?
C018 C02U C02W C02M -0.1(7) . . . . ?
C018 C02Z C034 C02M -0.7(8) . . . . ?
C01A C01B C02D C02Q -0.9(5) . . . . ?
C01A C01E C01F C02Q -0.4(6) . . . . ?
C01B P4 C01U C02V 31.2(4) . . . . ?
C01B P4 C01U C03F -151.7(4) . . . . ?
C01B P4 C02B C01H -109.7(2) . . . . ?
C01B C01A C01E C01F 0.5(5) . . . . ?
C01B C02D C02Q C01F 1.0(6) . . . . ?
C01C C01L C01Q C02Y -0.5(5) . . . . ?
C01C C024 C028 C02Y -0.3(6) . . . . ?
C01D N5 C02R C01J 5.2(5) . . . . ?
C01D C01K C01S C01J 4.6(5) . . . . ?
C01D C01K C01S C031 -170.5(3) . . . . ?
C01E C01A C01B P4 174.6(3) . . . . ?
C01E C01A C01B C02D 0.2(5) . . . . ?
C01E C01F C02Q C02D -0.3(6) . . . . ?
C01H P3 C017 C01M 56.1(3) . . . . ?
C01H P3 C017 C027 -124.5(3) . . . . ?
C01H P3 C01W C02G -38.2(3) . . . . ?
C01H P3 C01W C02O 139.8(3) . . . . ?
C01I P2 C018 C02U 51.6(3) . . . . ?
C01I P2 C018 C02Z -132.5(4) . . . . ?
C01I P2 C01N C015 -152.3(3) . . . . ?
C01I P2 C01N C02K 34.4(3) . . . . ?
C01J C01S C031 C03C -90.1(5) . . . . ?
C01J C01S C031 C03R 147.4(4) . . . . ?
C01K C01S C031 C03C 84.9(4) . . . . ?
C01K C01S C031 C03R -37.5(6) . . . . ?
C01L P1 C023 C01I -168.6(2) . . . . ?
C01L P1 C02F C036 46.7(3) . . . . ?
C01L P1 C02F C038 -131.5(3) . . . . ?
C01L C01C C024 C028 0.4(5) . . . . ?
C01L C01Q C02Y C028 0.6(6) . . . . ?
C01M C017 C027 C02N 0.0(5) . . . . ?
C01N P2 C018 C02U 163.1(3) . . . . ?
C01N P2 C018 C02Z -21.0(4) . . . . ?
C01N P2 C01I C023 107.1(2) . . . . ?
C01N C015 C016 C022 -0.3(5) . . . . ?
C01N C02K C035 C022 -0.1(6) . . . . ?
C01O C02E C03E C03I 18.5(6) . . . . ?
C01O C02E C03E C03N -109.6(5) . . . . ?
C01P C01T C02C C02O -1.4(7) . . . . ?
C01R C02E C03E C03I -161.5(4) . . . . ?
C01R C02E C03E C03N 70.5(5) . . . . ?
C01S C01J C02R N5 0.6(6) . . . . ?
C01T C01P C02G C01W -1.6(7) . . . . ?
C01T C02C C02O C01W -1.6(6) . . . . ?
C01U P4 C01B C01A -104.6(3) . . . . ?
C01U P4 C01B C02D 69.8(3) . . . . ?
C01U P4 C02B C01H 140.2(2) . . . . ?
C01U C02V C03L C03T 1.1(9) . . . . ?
C01U C03F C03U C03T 0.5(9) . . . . ?
C01V C01X C029 Fe1 59.3(2) . . . . ?
C01V C01X C029 C032 -0.1(4) . . . . ?
C01W P3 C017 C01M -53.1(3) . . . . ?
C01W P3 C017 C027 126.2(3) . . . . ?
C01W P3 C01H C02B -70.2(2) . . . . ?
C01X C01V C033 Fe1 -61.9(2) . . . . ?
C01X C01V C033 C032 1.1(4) . . . . ?
C01X C029 C032 Fe1 60.5(2) . . . . ?
C01X C029 C032 C033 0.8(4) . . . . ?
C01Y C02L C03K C03V 78.2(6) . . . . ?
C01Y C02L C03K C03Z -159.7(4) . . . . ?
C01Z N4 C02T C01R 2.2(5) . . . . ?
C01Z C01O C02E C01R 3.1(5) . . . . ?
C01Z C01O C02E C03E -176.8(4) . . . . ?
C020 N3 C02A C01Y 0.8(6) . . . . ?
C020 C02J C02L C01Y -0.2(6) . . . . ?
C020 C02J C02L C03K 176.7(4) . . . . ?
C023 P1 C01L C01C -43.4(3) . . . . ?
C023 P1 C01L C01Q 141.2(3) . . . . ?
C023 P1 C02F C036 157.2(3) . . . . ?
C023 P1 C02F C038 -21.1(3) . . . . ?
C024 C01C C01L P1 -175.3(3) . . . . ?
C024 C01C C01L C01Q 0.1(5) . . . . ?
C024 C028 C02Y C01Q -0.1(6) . . . . ?
C025 C02H C030 Fe2 -59.3(3) . . . . ?
C025 C02H C030 C02S 0.7(4) . . . . ?
C025 C02I C02S Fe2 62.1(2) . . . . ?
C025 C02I C02S C030 -0.6(4) . . . . ?
C027 C017 C01M C03A 0.3(5) . . . . ?
C027 C02N C039 C03A 0.2(6) . . . . ?
C029 C032 C033 Fe1 61.8(3) . . . . ?
C029 C032 C033 C01V -1.1(4) . . . . ?
C02A N3 C020 C02J -1.8(5) . . . . ?
C02A C01Y C02L C02J -0.8(6) . . . . ?
C02A C01Y C02L C03K -177.7(4) . . . . ?
C02B P4 C01B C01A 143.2(3) . . . . ?
C02B P4 C01B C02D -42.4(3) . . . . ?
C02B P4 C01U C02V 143.1(3) . . . . ?
C02B P4 C01U C03F -39.8(4) . . . . ?
C02E C01O C01Z N4 0.2(5) . . . . ?
C02E C01R C02T N4 1.2(6) . . . . ?
C02F P1 C01L C01C 68.6(3) . . . . ?
C02F P1 C01L C01Q -106.8(3) . . . . ?
C02F P1 C023 C01I 83.7(3) . . . . ?
C02F C036 C03H C03J 0.3(6) . . . . ?
C02F C038 C03B C03J -1.1(6) . . . . ?
C02G C01P C01T C02C 3.0(7) . . . . ?
C02G C01W C02O C02C 2.9(6) . . . . ?
C02H C025 C02I Fe2 61.3(3) . . . . ?
C02H C025 C02I C02S 1.0(4) . . . . ?
C02I C025 C02H Fe2 -59.8(2) . . . . ?
C02I C025 C02H C030 -1.1(4) . . . . ?
C02I C02S C030 Fe2 62.3(2) . . . . ?
C02I C02S C030 C02H -0.1(4) . . . . ?
C02J C02L C03K C03V -98.5(6) . . . . ?
C02J C02L C03K C03Z 23.6(6) . . . . ?
C02L C01Y C02A N3 0.5(6) . . . . ?
C02N C039 C03A C01M 0.2(6) . . . . ?
C02O C01W C02G C01P -1.4(6) . . . . ?
C02R N5 C01D C01K -6.1(5) . . . . ?
C02R C01J C01S C01K -5.5(5) . . . . ?
C02R C01J C01S C031 169.8(3) . . . . ?
C02T N4 C01Z C01O -2.9(5) . . . . ?
C02T C01R C02E C01O -3.8(6) . . . . ?
C02T C01R C02E C03E 176.2(4) . . . . ?
C02U C018 C02Z C034 -1.6(7) . . . . ?
C02V C01U C03F C03U -1.4(7) . . . . ?
C02V C03L C03T C03U -2.0(10) . . . . ?
C02W C02M C034 C02Z 2.6(8) . . . . ?
C02X N6 C03G C03P 2.3(6) . . . . ?
C02X C03D C03M C03P 2.9(8) . . . . ?
C02X C03D C03M C03Y -177.4(6) . . . . ?
C02Z C018 C02U C02W 2.0(6) . . . . ?
C033 C01V C01X Fe1 59.6(2) . . . . ?
C033 C01V C01X C029 -0.6(4) . . . . ?
C034 C02M C02W C02U -2.2(7) . . . . ?
C036 C02F C038 C03B 1.3(6) . . . . ?
C036 C03H C03J C03B 0.0(7) . . . . ?
C038 C02F C036 C03H -0.9(6) . . . . ?
C038 C03B C03J C03H 0.4(7) . . . . ?
C03D C03M C03P C03G -3.7(9) . . . . ?
C03D C03M C03Y C03W 123.4(10) . . . . ?
C03D C03M C03Y C03X -90.2(11) . . . . ?
C03F C01U C02V C03L 0.6(7) . . . . ?
C03G N6 C02X C03D -3.2(6) . . . . ?
C03L C03T C03U C03F 1.1(10) . . . . ?
C03P C03M C03Y C03W -56.9(15) . . . . ?
C03P C03M C03Y C03X 89.4(9) . . . . ?
C03Y C03M C03P C03G 176.7(7) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 -0.018 0.000 0.000 716 140 ' '
2 0.000 -0.053 0.500 554 96 ' '
3 0.097 0.792 0.222 7 -1 ' '
4 0.903 0.208 0.778 7 0 ' '

_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 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.536
