# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_a
_database_code_depnum_ccdc_archive 'CCDC 2277951'
loop_
_audit_author_name
_audit_author_address
'Chen ZENG'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        {[CpFe(dppe)CN]2Ru(MeO-py)4}[PF6]2
_chemical_formula_moiety         'C88 H86 Fe2 N6 O4 P4 Ru, 2(F6 P)'
_chemical_formula_sum            'C88 H84 F12 Fe2 N6 O4 P6 Ru'
_chemical_formula_weight         1916.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.366(4)
_cell_length_b                   13.418(6)
_cell_length_c                   15.982(6)
_cell_angle_alpha                89.65(3)
_cell_angle_beta                 71.93(2)
_cell_angle_gamma                67.437(16)
_cell_volume                     2122.1(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      36.1729
_cell_measurement_theta_min      1.6573
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_preparation       null
_exptl_crystal_recrystallization_method CH2Cl2-Et2O
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18534
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6203
_reflns_number_total             7420
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+7.9125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1544
_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 Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C21(H21), C5(H5), C9(H9), C30(H30), C20(H20), C6(H6),
 C22(H22), C24(H24), C23(H23), C18(H18), C15(H15), C36(H36), C11(H11), C14(H14),
  C44(H44), C16(H16), C27(H27), C17(H17), C38(H38), C29(H29), C26(H26),
 C42(H42), C28(H28), C41(H41), C40(H40), C43(H43), C37(H37), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.5000 1.0000 0.5000 0.03491(19) Uani 1 2 d S T P . .
Fe1 Fe 0.58962(9) 0.66440(7) 0.30425(6) 0.0384(2) Uani 1 1 d . . . . .
P1 P 0.68682(17) 0.70328(13) 0.17470(10) 0.0421(4) Uani 1 1 d . . . . .
P2 P 0.79475(17) 0.58009(13) 0.30772(11) 0.0436(4) Uani 1 1 d . . . . .
P3 P 0.1073(2) 0.87433(17) 1.16388(12) 0.0599(5) Uani 1 1 d . . . . .
N3 N 0.4495(5) 0.9116(4) 0.6058(3) 0.0392(11) Uani 1 1 d . . . . .
N2 N 0.3045(5) 1.0518(4) 0.4903(3) 0.0387(12) Uani 1 1 d . . . . .
O2 O 0.3621(6) 0.7269(4) 0.8080(3) 0.0724(15) Uani 1 1 d . . . . .
N1 N 0.5589(5) 0.8663(4) 0.4105(3) 0.0366(11) Uani 1 1 d . . . . .
O1 O -0.0812(5) 1.1493(4) 0.4732(3) 0.0690(14) Uani 1 1 d . . . . .
C3 C 0.1614(7) 1.0764(6) 0.4011(4) 0.0550(18) Uani 1 1 d . . . . .
H3 H 0.1550 1.0701 0.3449 0.066 Uiso 1 1 calc R . . . .
C2 C 0.2863(7) 1.0454(5) 0.4113(4) 0.0480(16) Uani 1 1 d . . . . .
H2 H 0.3625 1.0184 0.3607 0.058 Uiso 1 1 calc R . . . .
C25 C 0.6936(7) 0.6248(5) 0.0776(4) 0.0502(17) Uani 1 1 d . . . . .
C1 C 0.5779(6) 0.7900(5) 0.3655(4) 0.0350(13) Uani 1 1 d . . . . .
C4 C 0.0471(7) 1.1165(6) 0.4742(4) 0.0523(17) Uani 1 1 d . . . . .
F5 F 0.0627(7) 0.8339(6) 1.0924(4) 0.131(2) Uani 1 1 d . . . . .
C19 C 0.6188(7) 0.8417(5) 0.1469(4) 0.0444(15) Uani 1 1 d . . . . .
C21 C 0.6400(9) 0.9814(6) 0.0540(5) 0.063(2) Uani 1 1 d . . . . .
H21 H 0.6926 1.0052 0.0085 0.075 Uiso 1 1 calc R . . . .
F6 F 0.1549(7) 0.9062(6) 1.2373(4) 0.140(3) Uani 1 1 d . . . . .
C33 C 0.9083(6) 0.4413(5) 0.2481(4) 0.0491(16) Uani 1 1 d . . . . .
C5 C 0.0644(7) 1.1220(6) 0.5561(4) 0.0565(18) Uani 1 1 d . . . . .
H5 H -0.0105 1.1480 0.6076 0.068 Uiso 1 1 calc R . . . .
C8 C 0.4998(7) 0.8023(5) 0.5953(4) 0.0487(16) Uani 1 1 d . . . . .
C9 C 0.4713(7) 0.7412(5) 0.6609(4) 0.0562(18) Uani 1 1 d . . . . .
H9 H 0.5089 0.6658 0.6488 0.067 Uiso 1 1 calc R . . . .
C39 C 0.8151(6) 0.5649(5) 0.4159(4) 0.0496(16) Uani 1 1 d . . . . .
C30 C 0.5949(8) 0.6652(6) 0.0386(5) 0.073(2) Uani 1 1 d . . . . .
H30 H 0.5296 0.7359 0.0574 0.088 Uiso 1 1 calc R . . . .
F1 F 0.2542(6) 0.8347(7) 1.0988(4) 0.161(3) Uani 1 1 d . . . . .
C10 C 0.3865(7) 0.7913(5) 0.7453(4) 0.0498(16) Uani 1 1 d . . . . .
C20 C 0.6963(8) 0.8786(6) 0.0786(4) 0.0566(18) Uani 1 1 d . . . . .
H20 H 0.7865 0.8340 0.0490 0.068 Uiso 1 1 calc R . . . .
C6 C 0.1911(7) 1.0895(5) 0.5610(4) 0.0486(16) Uani 1 1 d . . . . .
H6 H 0.1994 1.0938 0.6168 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5064(9) 1.0477(6) 0.0973(5) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.4689 1.1169 0.0818 0.079 Uiso 1 1 calc R . . . .
C24 C 0.4848(7) 0.9092(5) 0.1885(4) 0.0508(16) Uani 1 1 d . . . . .
H24 H 0.4311 0.8859 0.2338 0.061 Uiso 1 1 calc R . . . .
C23 C 0.4290(8) 1.0113(6) 0.1634(5) 0.063(2) Uani 1 1 d . . . . .
H23 H 0.3382 1.0554 0.1917 0.076 Uiso 1 1 calc R . . . .
C18 C 0.4456(8) 0.6429(7) 0.4107(5) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.4375 0.6571 0.4695 0.079 Uiso 1 1 calc R . . . .
C15 C 0.5118(7) 0.5569(6) 0.2719(5) 0.0587(19) Uani 1 1 d . . . . .
H15 H 0.5554 0.5033 0.2231 0.070 Uiso 1 1 calc R . . . .
C36 C 1.0858(10) 0.2342(7) 0.1625(6) 0.082(3) Uani 1 1 d . . . . .
H36 H 1.1448 0.1649 0.1333 0.098 Uiso 1 1 calc R . . . .
C12 C 0.3686(7) 0.9599(5) 0.6880(4) 0.0481(16) Uani 1 1 d . . . . .
H12 H 0.339(7) 1.033(5) 0.693(4) 0.058 Uiso 1 1 d R . . . .
C11 C 0.3339(7) 0.9027(5) 0.7582(4) 0.0505(16) Uani 1 1 d . . . . .
H11 H 0.2752 0.9403 0.8137 0.061 Uiso 1 1 calc R . . . .
F3 F -0.0363(6) 0.9078(7) 1.2298(4) 0.155(3) Uani 1 1 d . . . . .
C14 C 0.5239(8) 0.5451(6) 0.3567(5) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.5764 0.4815 0.3737 0.076 Uiso 1 1 calc R . . . .
C44 C 0.7916(8) 0.4823(7) 0.4619(5) 0.072(2) Uani 1 1 d . . . . .
H44 H 0.7714 0.4330 0.4345 0.086 Uiso 1 1 calc R . . . .
C16 C 0.4214(7) 0.6649(6) 0.2743(5) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.3945 0.6953 0.2274 0.074 Uiso 1 1 calc R . . . .
C27 C 0.7849(10) 0.4571(7) -0.0209(5) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.8497 0.3863 -0.0404 0.096 Uiso 1 1 calc R . . . .
C17 C 0.3794(7) 0.7179(6) 0.3603(5) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.3188 0.7898 0.3807 0.080 Uiso 1 1 calc R . . . .
C32 C 0.8869(7) 0.6618(5) 0.2522(5) 0.0547(18) Uani 1 1 d . . . . .
H32A H 0.8521 0.7320 0.2873 0.066 Uiso 1 1 calc R . . . .
H32B H 0.9823 0.6247 0.2441 0.066 Uiso 1 1 calc R . . . .
C38 C 0.8622(8) 0.3700(6) 0.2259(6) 0.085(3) Uani 1 1 d . . . . .
H38 H 0.7699 0.3901 0.2390 0.102 Uiso 1 1 calc R . . . .
C31 C 0.8653(6) 0.6762(6) 0.1625(5) 0.0568(18) Uani 1 1 d . . . . .
H31A H 0.9257 0.6109 0.1211 0.068 Uiso 1 1 calc R . . . .
H31B H 0.8863 0.7364 0.1388 0.068 Uiso 1 1 calc R . . . .
C13 C 0.2833(10) 0.7789(7) 0.8977(5) 0.084(3) Uani 1 1 d . . . . .
H13A H 0.1967 0.8315 0.8991 0.127 Uiso 1 1 calc GR . . . .
H13B H 0.3297 0.8147 0.9183 0.127 Uiso 1 1 calc GR . . . .
H13C H 0.2712 0.7251 0.9353 0.127 Uiso 1 1 calc GR . . . .
C29 C 0.5917(11) 0.6018(8) -0.0285(7) 0.103(3) Uani 1 1 d . . . . .
H29 H 0.5235 0.6299 -0.0533 0.123 Uiso 1 1 calc R . . . .
C26 C 0.7886(8) 0.5197(6) 0.0468(5) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.8564 0.4900 0.0718 0.078 Uiso 1 1 calc R . . . .
C42 C 0.8215(10) 0.5444(9) 0.5883(6) 0.093(3) Uani 1 1 d . . . . .
H42 H 0.8221 0.5390 0.6462 0.111 Uiso 1 1 calc R . . . .
C7 C -0.1026(8) 1.1514(7) 0.3898(5) 0.083(3) Uani 1 1 d . . . . .
H7A H -0.0649 1.1974 0.3553 0.124 Uiso 1 1 calc GR . . . .
H7B H -0.1978 1.1792 0.3994 0.124 Uiso 1 1 calc GR . . . .
H7C H -0.0595 1.0790 0.3587 0.124 Uiso 1 1 calc GR . . . .
C28 C 0.6874(11) 0.4990(9) -0.0581(6) 0.096(3) Uani 1 1 d . . . . .
H28 H 0.6858 0.4576 -0.1039 0.115 Uiso 1 1 calc R . . . .
F4 F 0.0737(11) 0.9830(6) 1.1307(7) 0.208(4) Uani 1 1 d . . . . .
C41 C 0.8454(10) 0.6282(8) 0.5450(7) 0.093(3) Uani 1 1 d . . . . .
H41 H 0.8638 0.6779 0.5734 0.112 Uiso 1 1 calc R . . . .
F2 F 0.1414(9) 0.7603(6) 1.1951(6) 0.178(3) Uani 1 1 d . . . . .
C40 C 0.8420(8) 0.6375(6) 0.4598(6) 0.073(2) Uani 1 1 d . . . . .
H40 H 0.8581 0.6940 0.4313 0.087 Uiso 1 1 calc R . . . .
C43 C 0.7973(9) 0.4707(9) 0.5469(6) 0.088(3) Uani 1 1 d . . . . .
H43 H 0.7847 0.4130 0.5750 0.106 Uiso 1 1 calc R . . . .
C37 C 0.9541(11) 0.2650(7) 0.1827(7) 0.103(4) Uani 1 1 d . . . . .
H37 H 0.9212 0.2163 0.1680 0.124 Uiso 1 1 calc R . . . .
C34 C 1.0459(8) 0.4079(7) 0.2268(7) 0.100(3) Uani 1 1 d . . . . .
H34 H 1.0806 0.4555 0.2409 0.120 Uiso 1 1 calc R . . . .
C35 C 1.1337(9) 0.3033(8) 0.1843(8) 0.115(4) Uani 1 1 d . . . . .
H35 H 1.2263 0.2814 0.1710 0.138 Uiso 1 1 calc R . . . .
H8 H 0.560(5) 0.770(4) 0.542(3) 0.020(13) Uiso 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 2.120(5) . ?
Ru1 N3 2.120(5) 2_676 ?
Ru1 N2 2.114(5) . ?
Ru1 N2 2.114(5) 2_676 ?
Ru1 N1 2.056(5) . ?
Ru1 N1 2.056(5) 2_676 ?
Fe1 P1 2.189(2) . ?
Fe1 P2 2.185(2) . ?
Fe1 C1 1.893(6) . ?
Fe1 C18 2.070(7) . ?
Fe1 C15 2.098(6) . ?
Fe1 C14 2.082(7) . ?
Fe1 C16 2.108(7) . ?
Fe1 C17 2.095(7) . ?
P1 C25 1.846(6) . ?
P1 C19 1.829(6) . ?
P1 C31 1.865(6) . ?
P2 C33 1.859(6) . ?
P2 C39 1.815(7) . ?
P2 C32 1.838(7) . ?
P3 F5 1.560(5) . ?
P3 F6 1.558(5) . ?
P3 F1 1.549(6) . ?
P3 F3 1.534(6) . ?
P3 F4 1.498(7) . ?
P3 F2 1.548(7) . ?
N3 C8 1.344(8) . ?
N3 C12 1.339(8) . ?
N2 C2 1.350(7) . ?
N2 C6 1.341(7) . ?
O2 C10 1.352(7) . ?
O2 C13 1.443(8) . ?
N1 C1 1.165(7) . ?
O1 C4 1.357(8) . ?
O1 C7 1.424(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.380(9) . ?
C3 C4 1.368(9) . ?
C2 H2 0.9300 . ?
C25 C30 1.380(10) . ?
C25 C26 1.381(9) . ?
C4 C5 1.390(9) . ?
C19 C20 1.394(9) . ?
C19 C24 1.380(9) . ?
C21 H21 0.9300 . ?
C21 C20 1.392(10) . ?
C21 C22 1.377(11) . ?
C33 C38 1.349(9) . ?
C33 C34 1.377(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(9) . ?
C8 C9 1.363(9) . ?
C8 H8 0.89(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(9) . ?
C39 C44 1.391(10) . ?
C39 C40 1.380(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.391(10) . ?
C10 C11 1.370(9) . ?
C20 H20 0.9300 . ?
C6 H6 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.369(10) . ?
C24 H24 0.9300 . ?
C24 C23 1.387(9) . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C18 C14 1.378(10) . ?
C18 C17 1.418(11) . ?
C15 H15 0.9300 . ?
C15 C14 1.406(10) . ?
C15 C16 1.410(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.320(12) . ?
C36 C35 1.336(13) . ?
C12 H12 0.90(6) . ?
C12 C11 1.396(9) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.384(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.394(10) . ?
C27 C28 1.351(13) . ?
C17 H17 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.528(9) . ?
C38 H38 0.9300 . ?
C38 C37 1.409(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.359(13) . ?
C26 H26 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.387(13) . ?
C42 C43 1.349(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C28 H28 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.378(11) . ?
C40 H40 0.9300 . ?
C43 H43 0.9300 . ?
C37 H37 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.394(11) . ?
C35 H35 0.9300 . ?

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 N3 180.0 2_676 . ?
N2 Ru1 N3 88.95(18) . 2_676 ?
N2 Ru1 N3 88.96(18) 2_676 . ?
N2 Ru1 N3 91.05(18) . . ?
N2 Ru1 N3 91.04(18) 2_676 2_676 ?
N2 Ru1 N2 180.0 2_676 . ?
N1 Ru1 N3 89.85(18) 2_676 2_676 ?
N1 Ru1 N3 90.15(18) 2_676 . ?
N1 Ru1 N3 89.85(18) . . ?
N1 Ru1 N3 90.15(18) . 2_676 ?
N1 Ru1 N2 88.11(18) . . ?
N1 Ru1 N2 88.11(18) 2_676 2_676 ?
N1 Ru1 N2 91.89(18) 2_676 . ?
N1 Ru1 N2 91.89(18) . 2_676 ?
N1 Ru1 N1 180.0 2_676 . ?
P2 Fe1 P1 85.27(8) . . ?
C1 Fe1 P1 92.84(17) . . ?
C1 Fe1 P2 88.58(18) . . ?
C1 Fe1 C18 92.9(3) . . ?
C1 Fe1 C15 154.3(3) . . ?
C1 Fe1 C14 128.2(3) . . ?
C1 Fe1 C16 120.2(3) . . ?
C1 Fe1 C17 88.9(3) . . ?
C18 Fe1 P1 161.1(2) . . ?
C18 Fe1 P2 112.8(3) . . ?
C18 Fe1 C15 65.9(3) . . ?
C18 Fe1 C14 38.8(3) . . ?
C18 Fe1 C16 66.2(3) . . ?
C18 Fe1 C17 39.8(3) . . ?
C15 Fe1 P1 103.1(2) . . ?
C15 Fe1 P2 112.5(2) . . ?
C15 Fe1 C16 39.2(3) . . ?
C14 Fe1 P1 138.9(2) . . ?
C14 Fe1 P2 95.1(2) . . ?
C14 Fe1 C15 39.3(3) . . ?
C14 Fe1 C16 65.7(3) . . ?
C14 Fe1 C17 65.4(3) . . ?
C16 Fe1 P1 95.4(2) . . ?
C16 Fe1 P2 151.1(2) . . ?
C17 Fe1 P1 122.4(3) . . ?
C17 Fe1 P2 152.3(3) . . ?
C17 Fe1 C15 65.5(3) . . ?
C17 Fe1 C16 39.0(3) . . ?
C25 P1 Fe1 115.6(2) . . ?
C25 P1 C31 106.3(3) . . ?
C19 P1 Fe1 119.8(2) . . ?
C19 P1 C25 100.4(3) . . ?
C19 P1 C31 104.2(3) . . ?
C31 P1 Fe1 109.2(2) . . ?
C33 P2 Fe1 122.4(2) . . ?
C39 P2 Fe1 117.4(2) . . ?
C39 P2 C33 100.7(3) . . ?
C39 P2 C32 107.2(3) . . ?
C32 P2 Fe1 105.3(2) . . ?
C32 P2 C33 102.0(3) . . ?
F6 P3 F5 175.8(4) . . ?
F1 P3 F5 90.8(3) . . ?
F1 P3 F6 88.9(4) . . ?
F3 P3 F5 89.0(4) . . ?
F3 P3 F6 91.0(3) . . ?
F3 P3 F1 177.1(5) . . ?
F3 P3 F2 87.7(5) . . ?
F4 P3 F5 89.6(5) . . ?
F4 P3 F6 94.5(5) . . ?
F4 P3 F1 90.2(5) . . ?
F4 P3 F3 92.7(5) . . ?
F4 P3 F2 177.8(5) . . ?
F2 P3 F5 88.2(4) . . ?
F2 P3 F6 87.6(4) . . ?
F2 P3 F1 89.4(5) . . ?
C8 N3 Ru1 121.9(4) . . ?
C12 N3 Ru1 122.8(4) . . ?
C12 N3 C8 115.3(5) . . ?
C2 N2 Ru1 121.5(4) . . ?
C6 N2 Ru1 123.3(4) . . ?
C6 N2 C2 115.2(6) . . ?
C10 O2 C13 117.4(6) . . ?
C1 N1 Ru1 171.9(5) . . ?
C4 O1 C7 118.8(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
N2 C2 C3 124.0(6) . . ?
N2 C2 H2 118.0 . . ?
C3 C2 H2 118.0 . . ?
C30 C25 P1 120.8(5) . . ?
C30 C25 C26 117.2(6) . . ?
C26 C25 P1 121.7(6) . . ?
N1 C1 Fe1 172.5(5) . . ?
O1 C4 C3 125.4(6) . . ?
O1 C4 C5 117.6(6) . . ?
C3 C4 C5 117.1(6) . . ?
C20 C19 P1 121.5(5) . . ?
C24 C19 P1 120.1(5) . . ?
C24 C19 C20 118.2(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0(7) . . ?
C38 C33 P2 123.0(6) . . ?
C38 C33 C34 117.8(7) . . ?
C34 C33 P2 119.2(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
N3 C8 C9 124.4(6) . . ?
N3 C8 H8 116(3) . . ?
C9 C8 H8 120(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(6) . . ?
C10 C9 H9 119.9 . . ?
C44 C39 P2 119.8(5) . . ?
C40 C39 P2 123.2(6) . . ?
C40 C39 C44 116.8(7) . . ?
C25 C30 H30 119.5 . . ?
C25 C30 C29 120.9(8) . . ?
C29 C30 H30 119.5 . . ?
O2 C10 C9 117.7(6) . . ?
O2 C10 C11 125.6(6) . . ?
C11 C10 C9 116.8(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(7) . . ?
C21 C20 H20 119.7 . . ?
N2 C6 C5 124.1(6) . . ?
N2 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(7) . . ?
C23 C22 H22 120.2 . . ?
C19 C24 H24 119.6 . . ?
C19 C24 C23 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C22 C23 C24 120.6(7) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
Fe1 C18 H18 123.4 . . ?
C14 C18 Fe1 71.1(4) . . ?
C14 C18 H18 126.2 . . ?
C14 C18 C17 107.7(7) . . ?
C17 C18 Fe1 71.0(4) . . ?
C17 C18 H18 126.2 . . ?
Fe1 C15 H15 124.9 . . ?
C14 C15 Fe1 69.7(4) . . ?
C14 C15 H15 126.2 . . ?
C14 C15 C16 107.5(7) . . ?
C16 C15 Fe1 70.8(4) . . ?
C16 C15 H15 126.2 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.6(8) . . ?
C35 C36 H36 120.2 . . ?
N3 C12 H12 113(4) . . ?
N3 C12 C11 123.4(6) . . ?
C11 C12 H12 124(4) . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
Fe1 C14 H14 125.0 . . ?
C18 C14 Fe1 70.2(4) . . ?
C18 C14 C15 109.1(7) . . ?
C18 C14 H14 125.4 . . ?
C15 C14 Fe1 71.0(4) . . ?
C15 C14 H14 125.4 . . ?
C39 C44 H44 118.8 . . ?
C43 C44 C39 122.4(8) . . ?
C43 C44 H44 118.8 . . ?
Fe1 C16 H16 125.3 . . ?
C15 C16 Fe1 70.0(4) . . ?
C15 C16 H16 126.2 . . ?
C17 C16 Fe1 70.0(4) . . ?
C17 C16 C15 107.6(7) . . ?
C17 C16 H16 126.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.1(8) . . ?
Fe1 C17 H17 125.5 . . ?
C18 C17 Fe1 69.1(4) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 Fe1 71.0(4) . . ?
C16 C17 C18 108.0(7) . . ?
C16 C17 H17 126.0 . . ?
P2 C32 H32A 110.4 . . ?
P2 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C31 C32 P2 106.4(4) . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C33 C38 H38 120.0 . . ?
C33 C38 C37 120.0(8) . . ?
C37 C38 H38 120.0 . . ?
P1 C31 H31A 109.6 . . ?
P1 C31 H31B 109.6 . . ?
C32 C31 P1 110.3(4) . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.5(10) . . ?
C28 C29 H29 119.7 . . ?
C25 C26 C27 121.4(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.4(9) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C27 C28 C29 119.9(9) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.9(9) . . ?
C40 C41 H41 120.1 . . ?
C39 C40 C41 121.4(9) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C44 C43 H43 120.5 . . ?
C42 C43 C44 119.1(9) . . ?
C42 C43 H43 120.5 . . ?
C36 C37 C38 121.5(9) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(8) . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.5(9) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cp5iso-2o_auto
_database_code_depnum_ccdc_archive 'CCDC 2277956'
loop_
_audit_author_name
_audit_author_address
'Chen ZENG'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H106 Fe2 N6 O4 P4 Ru, C H2 Cl2, 4(B F4)'
_chemical_formula_sum            'C99 H108 B4 Cl2 F16 Fe2 N6 O4 P4 Ru'
_chemical_formula_weight         2200.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeRuCHNOClPFB
_chemical_oxdiff_usercomment     FeRuCHNOClPFB
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3280 0.5430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2670 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5950 '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                   12.8285(2)
_cell_length_b                   15.42782(19)
_cell_length_c                   28.5354(3)
_cell_angle_alpha                96.4022(9)
_cell_angle_beta                 101.3199(12)
_cell_angle_gamma                91.2395(12)
_cell_volume                     5497.70(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30886
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      59.7830
_cell_measurement_theta_min      2.4950
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    3.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            62333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.717
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -23.00   0.50    0.11    --   -1.41 -57.00 -43.00  104
  2  ω     -7.00  19.00   0.50    0.11    --   -1.41 -57.00 -43.00   52
  3  ω   -140.00 -57.00   0.50    0.44    --  -78.15 -57.00 -43.00  166
  4  ω   -111.00 -20.00   0.50    0.44    --  -78.15 125.00  90.00  182
  5  ω    -93.00 -36.00   0.50    0.44    --  -78.15 125.00 120.00  114
  6  ω    -44.00 -11.00   0.50    0.44    --  -78.15  77.00 150.00   66
  7  ω    -26.00  -1.00   0.50    0.44    --  -78.15  38.00 120.00   50
  8  ω    -55.00 -29.00   0.50    0.44    --  -78.15  38.00 120.00   52
  9  ω   -105.00 -56.00   0.50    0.44    --  -78.15  77.00 150.00   98
 10  ω    -88.00  -5.00   0.50    0.44    --  -78.15  57.00  97.00  166
 11  ω    -23.00  69.00   0.50    0.11    --   -1.41  57.00  97.00  184
 12  ω   -151.00 -89.00   0.50    0.44    --  -78.15 -99.00  90.00  124
 13  ω   -147.00-104.00   0.50    0.44    --  -78.15 -99.00 120.00   86
 14  ω   -131.00 -84.00   0.50    0.44    --  -78.15-125.00  90.00   94
 15  ω   -117.00 -88.00   0.50    0.44    --  -78.15 -99.00-120.00   58
 16  ω     -4.00  35.00   0.50    0.11    --   -1.41 -99.00 -30.00   78
 17  ω     -8.00  17.00   0.50    0.11    --   -1.41 -99.00-180.00   50
 18  ω     39.00  73.00   0.50    0.44    --   75.34 -77.00-180.00   68
 19  ω      1.00  29.00   0.50    0.44    --   75.34 -77.00-180.00   56
 20  ω     -2.00  71.00   0.50    0.44    --   75.34 -38.00 -30.00  146
 21  ω      4.00  30.00   0.50    0.44    --   75.34 -57.00 -43.00   52
 22  ω     21.00 102.00   0.50    0.44    --   75.34 -99.00 -60.00  162
 23  ω     61.00  99.00   0.50    0.44    --   75.34-125.00 -90.00   76
 24  ω     20.00 111.00   0.50    0.44    --   75.34-125.00 -60.00  182
 25  ω     57.00 110.00   0.50    0.44    --   75.34-125.00  90.00  106
 26  ω     69.00 148.00   0.50    0.44    --   75.34  57.00  97.00  158
 27  ω     80.00 146.00   0.50    0.44    --   75.34 125.00 120.00  132
 28  ω     83.00 108.00   0.50    0.44    --   75.34 125.00 -90.00   50
;
_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      0.0274640000
_diffrn_orient_matrix_UB_12      0.0551356000
_diffrn_orient_matrix_UB_13      -0.0290440000
_diffrn_orient_matrix_UB_21      -0.1026860000
_diffrn_orient_matrix_UB_22      0.0156136000
_diffrn_orient_matrix_UB_23      -0.0151378000
_diffrn_orient_matrix_UB_31      0.0076499000
_diffrn_orient_matrix_UB_32      0.0660407000
_diffrn_orient_matrix_UB_33      0.0353621000
_diffrn_oxdiff_digest_frames     
;
01e36da1e6845f7d469b00451af01506fe0291236f2
;
_diffrn_oxdiff_digest_hkl        
;
019b729a5a007fb88864cc601d8026bdc0c6e4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\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                15902
_reflns_number_total             19384
_reflns_odcompleteness_completeness 99.92
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.873
_refine_diff_density_min         -2.232
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         19384
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.1096
_refine_ls_restrained_S_all      1.039
_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)+(0.1758P)²+42.0636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.2998
_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(B2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C13(H13A,H13B), C14(H14A,H14B), C50(H50A,H50B), C99(H99A,H99B)
3.b Me refined with riding coordinates:
 C48(H48A,H48B,H48C), C11(H11A,H11B,H11C), C92(H92A,H92B,H92C)
3.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C87(H87), C88(H88), C81(H81), C91(H91), C82(H82), C90(H90),
 C56(H56), C97(H97), C25(H25), C22(H22), C94(H94), C93(H93), C28(H28), C96(H96),
  C76(H76), C75(H75), C68(H68), C78(H78), C59(H59), C84(H84), C74(H74),
 C85(H85), C29(H29), C31(H31), C24(H24), C23(H23), C16(H16), C55(H55), C73(H73),
  C62(H62), C26(H26), C79(H79), C20(H20), C38(H38), C54(H54), C52(H52),
 C67(H67), C32(H32), C70(H70), C19(H19), C72(H72), C60(H60), C66(H66), C61(H61),
  C64(H64), C53(H53), C37(H37), C17(H17), C18(H18), C30(H30), C71(H71),
 C35(H35), C65(H65), C34(H34), C36(H36)
3.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C98(H98A,H98B,H98C), C47(H47A,H47B,H47C), C10(H10A,H10B,
 H10C), C80(H80A,H80B,H80C), C46(H46A,H46B,H46C), C8(H8A,H8B,H8C), C9(H9A,H9B,
 H9C), C45(H45A,H45B,H45C), C86(H86A,H86B,H86C), C12(H12A,H12B,H12C)
;
_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 0.54617(4) 0.23501(4) 0.77609(2) 0.02295(17) Uani 1 1 d . . . . .
Fe2 Fe 0.71154(9) 0.23139(7) 0.95302(4) 0.0247(3) Uani 1 1 d . . . . .
Fe1 Fe 0.33242(8) 0.23656(8) 0.60517(4) 0.0280(3) Uani 1 1 d . . . . .
P3 P 0.86461(15) 0.18277(12) 0.92936(6) 0.0248(4) Uani 1 1 d . . . . .
P4 P 0.80014(16) 0.36338(13) 0.96111(6) 0.0284(4) Uani 1 1 d . . . . .
P1 P 0.39257(15) 0.10737(14) 0.57431(7) 0.0296(4) Uani 1 1 d . . . . .
P2 P 0.48329(15) 0.29418(14) 0.58622(6) 0.0289(4) Uani 1 1 d . . . . .
Cl1 Cl -0.1324(2) 0.2405(2) 0.46993(10) 0.0683(8) Uani 1 1 d . . . . .
Cl2 Cl -0.0425(3) 0.1120(2) 0.40869(10) 0.0681(8) Uani 1 1 d . . . . .
F10 F 0.4305(4) 0.1135(3) 1.11802(17) 0.0413(11) Uani 1 1 d . . . . .
F12 F 0.5701(4) 0.1061(4) 1.0802(2) 0.0519(14) Uani 1 1 d . . . . .
F9 F 0.4315(5) 0.1900(4) 1.0544(2) 0.0536(14) Uani 1 1 d . . . . .
F15 F 1.1556(5) 0.2718(4) 0.86004(19) 0.0580(15) Uani 1 1 d . . . . .
F14 F 1.1516(5) 0.2809(4) 0.78093(18) 0.0553(15) Uani 1 1 d . . . . .
N1 N 0.4676(5) 0.2340(4) 0.7073(2) 0.0233(12) Uani 1 1 d . . . . .
O4 O 0.9162(5) 0.4975(4) 0.7688(2) 0.0387(13) Uani 1 1 d . . . . .
O3 O 0.8502(5) -0.0214(4) 0.6931(2) 0.0421(15) Uani 1 1 d . . . . .
N2 N 0.6168(5) 0.2347(4) 0.8458(2) 0.0252(13) Uani 1 1 d . . . . .
F11 F 0.5448(5) 0.2310(3) 1.1250(2) 0.0520(13) Uani 1 1 d . . . . .
N3 N 0.4518(5) 0.3355(4) 0.7967(2) 0.0300(14) Uani 1 1 d . . . . .
N5 N 0.6477(5) 0.1409(4) 0.7533(2) 0.0236(12) Uani 1 1 d . . . . .
O1 O 0.2716(5) 0.5373(4) 0.8403(2) 0.0474(16) Uani 1 1 d . . . . .
F16 F 1.0146(5) 0.3270(5) 0.8147(2) 0.075(2) Uani 1 1 d . . . . .
O2 O 0.2161(5) -0.0561(4) 0.7938(2) 0.0467(15) Uani 1 1 d . . . . .
N6 N 0.6590(5) 0.3303(4) 0.7689(2) 0.0239(13) Uani 1 1 d . . . . .
F13 F 1.0453(6) 0.1831(5) 0.8047(3) 0.0730(18) Uani 1 1 d . . . . .
C2 C 0.6523(5) 0.2355(4) 0.8859(2) 0.0197(14) Uani 1 1 d . . . . .
C58 C 0.9860(6) 0.1209(5) 1.0089(3) 0.0326(17) Uani 1 1 d . . . . .
H58 H 0.921935 0.090135 1.010233 0.039 Uiso 1 1 calc R . . . .
N4 N 0.4383(5) 0.1368(4) 0.7842(2) 0.0262(13) Uani 1 1 d . . . . .
C1 C 0.4172(5) 0.2325(5) 0.6688(2) 0.0224(14) Uani 1 1 d . . . . .
F5 F -0.1934(6) 0.2825(7) 0.5751(3) 0.103(3) Uani 1 1 d . . . . .
C51 C 0.8569(7) 0.0824(5) 0.8879(3) 0.0323(17) Uani 1 1 d . . . . .
C87 C 0.7516(6) 0.1488(5) 0.7699(2) 0.0238(15) Uani 1 1 d . . . . .
H87 H 0.777381 0.192313 0.796155 0.029 Uiso 1 1 calc R . . . .
C88 C 0.8255(6) 0.0980(5) 0.7517(2) 0.0249(15) Uani 1 1 d . . . . .
H88 H 0.899564 0.107883 0.764308 0.030 Uiso 1 1 calc R . . . .
C81 C 0.4691(6) 0.0596(5) 0.7983(2) 0.0276(16) Uani 1 1 d . . . . .
H81 H 0.543413 0.051436 0.805969 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3269(7) 0.0565(6) 0.5142(3) 0.039(2) Uani 1 1 d . . . . .
C91 C 0.6113(6) 0.0743(5) 0.7177(2) 0.0271(16) Uani 1 1 d . . . . .
H91 H 0.536765 0.064801 0.706261 0.032 Uiso 1 1 calc R . . . .
C82 C 0.4028(7) -0.0080(5) 0.8026(3) 0.0310(17) Uani 1 1 d . . . . .
H82 H 0.430023 -0.061283 0.812422 0.037 Uiso 1 1 calc R . . . .
C90 C 0.6792(6) 0.0210(5) 0.6981(3) 0.0273(15) Uani 1 1 d . . . . .
H90 H 0.651635 -0.024191 0.673047 0.033 Uiso 1 1 calc R . . . .
C56 C 0.7625(7) 0.0345(5) 0.8707(3) 0.0319(17) Uani 1 1 d . . . . .
H56 H 0.699180 0.053758 0.880335 0.038 Uiso 1 1 calc R . . . .
C49 C 0.8998(6) 0.2676(5) 0.8954(3) 0.0319(17) Uani 1 1 d . . . . .
H49A H 0.968071 0.255312 0.885359 0.038 Uiso 1 1 calc R . . . .
H49B H 0.844142 0.269808 0.866161 0.038 Uiso 1 1 calc R . . . .
C57 C 0.9870(6) 0.1709(5) 0.9725(3) 0.0310(17) Uani 1 1 d . . . . .
C6 C 0.2274(6) 0.3412(6) 0.5902(3) 0.0330(18) Uani 1 1 d . . . . .
C97 C 0.6927(6) 0.3967(5) 0.8038(2) 0.0285(16) Uani 1 1 d . . . . .
H97 H 0.656633 0.404286 0.829919 0.034 Uiso 1 1 calc R . . . .
C25 C 0.2720(8) 0.0662(7) 0.4297(3) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.270757 0.097548 0.402759 0.060 Uiso 1 1 calc R . . . .
C89 C 0.7881(6) 0.0327(5) 0.7148(3) 0.0301(17) Uani 1 1 d . . . . .
C22 C 0.2746(7) -0.0243(6) 0.5080(3) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.275758 -0.055674 0.534890 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5317(6) 0.1256(6) 0.5680(3) 0.0344(18) Uani 1 1 d . . . . .
H13A H 0.574403 0.076428 0.579127 0.041 Uiso 1 1 calc R . . . .
H13B H 0.534040 0.128073 0.533659 0.041 Uiso 1 1 calc R . . . .
C94 C 0.7985(6) 0.3741(5) 0.7301(3) 0.0309(17) Uani 1 1 d . . . . .
H94 H 0.833552 0.364715 0.703642 0.037 Uiso 1 1 calc R . . . .
C93 C 0.7124(6) 0.3206(5) 0.7323(2) 0.0256(15) Uani 1 1 d . . . . .
H93 H 0.689497 0.274857 0.706912 0.031 Uiso 1 1 calc R . . . .
C14 C 0.5781(6) 0.2094(5) 0.5970(3) 0.0314(17) Uani 1 1 d . . . . .
H14A H 0.645391 0.226181 0.587687 0.038 Uiso 1 1 calc R . . . .
H14B H 0.593742 0.201852 0.631665 0.038 Uiso 1 1 calc R . . . .
C39 C 0.6717(6) 0.1235(5) 0.9892(3) 0.0286(16) Uani 1 1 d . . . . .
C41 C 0.5631(6) 0.2393(6) 0.9784(3) 0.0326(17) Uani 1 1 d . . . . .
C77 C 0.3307(7) 0.4738(6) 0.8236(3) 0.0361(19) Uani 1 1 d . . . . .
C50 C 0.9099(7) 0.3556(5) 0.9278(3) 0.0343(18) Uani 1 1 d . . . . .
H50A H 0.907541 0.404226 0.907705 0.041 Uiso 1 1 calc R . . . .
H50B H 0.978957 0.360597 0.950764 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4981(7) 0.4390(6) 0.6571(3) 0.0370(19) Uani 1 1 d . . . . .
H28 H 0.431629 0.417871 0.662282 0.044 Uiso 1 1 calc R . . . .
C44 C 0.7011(7) 0.0307(6) 0.9872(3) 0.0390(19) Uani 1 1 d . . . . .
H44A H 0.682496 0.003025 0.953873 0.058 Uiso 1 1 calc GR . . . .
H44B H 0.662435 0.000070 1.007294 0.058 Uiso 1 1 calc GR . . . .
H44C H 0.777855 0.027910 0.999138 0.058 Uiso 1 1 calc GR . . . .
C96 C 0.7770(7) 0.4547(5) 0.8039(3) 0.0309(17) Uani 1 1 d . . . . .
H96 H 0.796027 0.502222 0.828533 0.037 Uiso 1 1 calc R . . . .
C76 C 0.3381(7) 0.3993(6) 0.8473(3) 0.043(2) Uani 1 1 d . . . . .
H76 H 0.301516 0.394566 0.872849 0.052 Uiso 1 1 calc R . . . .
C75 C 0.3988(7) 0.3328(6) 0.8332(3) 0.0374(19) Uani 1 1 d . . . . .
H75 H 0.403877 0.282540 0.849824 0.045 Uiso 1 1 calc R . . . .
C68 C 0.8387(9) 0.4909(7) 1.0430(3) 0.051(3) Uani 1 1 d . . . . .
H68 H 0.788526 0.525163 1.024989 0.062 Uiso 1 1 calc R . . . .
C78 C 0.3830(7) 0.4782(5) 0.7855(3) 0.0337(18) Uani 1 1 d . . . . .
H78 H 0.378135 0.527363 0.768045 0.040 Uiso 1 1 calc R . . . .
C5 C 0.1985(6) 0.2703(5) 0.5532(3) 0.0327(17) Uani 1 1 d . . . . .
C59 C 1.0767(8) 0.1137(6) 1.0442(3) 0.044(2) Uani 1 1 d . . . . .
H59 H 1.073944 0.079470 1.069678 0.053 Uiso 1 1 calc R . . . .
F2 F -0.1878(10) 0.4084(7) 0.3099(3) 0.130(4) Uani 1 1 d . . . . .
C84 C 0.2582(7) 0.0852(6) 0.7794(3) 0.042(2) Uani 1 1 d . . . . .
H84 H 0.184700 0.096796 0.774180 0.050 Uiso 1 1 calc R . . . .
C69 C 0.7261(7) 0.4539(5) 0.9375(3) 0.0322(17) Uani 1 1 d . . . . .
C48 C 0.7983(7) 0.1887(7) 1.0689(3) 0.046(2) Uani 1 1 d . . . . .
H48A H 0.835038 0.134008 1.065329 0.068 Uiso 1 1 calc R . . . .
H48B H 0.849780 0.238224 1.073380 0.068 Uiso 1 1 calc R . . . .
H48C H 0.764650 0.190161 1.096979 0.068 Uiso 1 1 calc R . . . .
C15 C 0.3938(7) 0.0171(6) 0.6109(3) 0.0344(18) Uani 1 1 d . . . . .
C74 C 0.6164(7) 0.4491(5) 0.9263(3) 0.0349(18) Uani 1 1 d . . . . .
H74 H 0.578959 0.396477 0.928706 0.042 Uiso 1 1 calc R . . . .
C85 C 0.3321(7) 0.1474(6) 0.7747(3) 0.039(2) Uani 1 1 d . . . . .
H85 H 0.307385 0.200987 0.764132 0.047 Uiso 1 1 calc R . . . .
C27 C 0.5460(7) 0.3918(6) 0.6230(3) 0.0373(19) Uani 1 1 d . . . . .
C29 C 0.5441(9) 0.5149(7) 0.6833(3) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.508577 0.547612 0.705188 0.058 Uiso 1 1 calc R . . . .
C95 C 0.8335(7) 0.4409(5) 0.7661(3) 0.0312(17) Uani 1 1 d . . . . .
C31 C 0.6933(8) 0.4985(7) 0.6436(3) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.759903 0.519981 0.638803 0.060 Uiso 1 1 calc R . . . .
C42 C 0.6467(6) 0.2646(5) 1.0176(3) 0.0314(17) Uani 1 1 d . U . . .
C33 C 0.4926(7) 0.3198(5) 0.5262(3) 0.0331(17) Uani 1 1 d . . . . .
C43 C 0.7142(6) 0.1942(5) 1.0243(2) 0.0308(17) Uani 1 1 d . . . . .
C24 C 0.2181(8) -0.0158(8) 0.4234(3) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.180923 -0.039770 0.392371 0.062 Uiso 1 1 calc R . . . .
B1 B -0.2605(8) 0.3457(5) 0.3158(3) 0.0272(18) Uani 1 1 d . . . . .
C23 C 0.2193(7) -0.0609(7) 0.4620(3) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.183213 -0.116510 0.457939 0.058 Uiso 1 1 calc R . . . .
C7 C 0.2129(7) 0.3093(7) 0.6344(3) 0.041(2) Uani 1 1 d . . . . .
C98 C 0.9873(8) 0.4732(7) 0.7365(3) 0.048(2) Uani 1 1 d . . . . .
H98A H 0.953484 0.482684 0.703681 0.071 Uiso 1 1 calc GR . . . .
H98B H 1.002827 0.411394 0.737362 0.071 Uiso 1 1 calc GR . . . .
H98C H 1.053621 0.508950 0.746554 0.071 Uiso 1 1 calc GR . . . .
C4 C 0.1662(6) 0.1982(6) 0.5748(3) 0.038(2) Uani 1 1 d . . . . .
C16 C 0.3324(7) 0.0183(6) 0.6450(3) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.294083 0.068597 0.651921 0.049 Uiso 1 1 calc R . . . .
C55 C 0.7593(8) -0.0415(6) 0.8394(3) 0.040(2) Uani 1 1 d . . . . .
H55 H 0.694374 -0.075082 0.828326 0.048 Uiso 1 1 calc R . . . .
C47 C 0.6519(8) 0.3450(6) 1.0526(3) 0.046(2) Uani 1 1 d . . . . .
H47A H 0.724822 0.355661 1.071091 0.070 Uiso 1 1 calc GR . . . .
H47B H 0.603507 0.337020 1.074522 0.070 Uiso 1 1 calc GR . . . .
H47C H 0.630973 0.395000 1.035033 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.1792(7) 0.2743(6) 0.5007(3) 0.041(2) Uani 1 1 d . . . . .
H10A H 0.215997 0.326530 0.494152 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.102623 0.276708 0.488243 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.206168 0.222170 0.484943 0.062 Uiso 1 1 calc GR . . . .
C73 C 0.5598(8) 0.5212(6) 0.9115(3) 0.044(2) Uani 1 1 d . . . . .
H73 H 0.484253 0.518315 0.904216 0.053 Uiso 1 1 calc R . . . .
C40 C 0.5757(6) 0.1525(5) 0.9595(3) 0.0305(17) Uani 1 1 d . . . . .
C62 C 1.0854(7) 0.2135(7) 0.9696(3) 0.045(2) Uani 1 1 d . . . . .
H62 H 1.088934 0.247710 0.944193 0.054 Uiso 1 1 calc R . . . .
C26 C 0.3275(7) 0.1023(7) 0.4751(3) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.365049 0.157277 0.479099 0.051 Uiso 1 1 calc R . . . .
C79 C 0.4426(6) 0.4079(5) 0.7742(3) 0.0307(17) Uani 1 1 d . . . . .
H79 H 0.479614 0.411027 0.748667 0.037 Uiso 1 1 calc R . . . .
F3 F -0.2166(9) 0.2652(6) 0.3047(3) 0.109(3) Uani 1 1 d . . . . .
C83 C 0.2933(7) 0.0040(6) 0.7920(3) 0.0381(19) Uani 1 1 d . . . . .
C63 C 0.8669(7) 0.4098(6) 1.0216(3) 0.0361(19) Uani 1 1 d . . . . .
C20 C 0.4530(7) -0.0559(6) 0.6017(3) 0.0402(19) Uani 1 1 d . . . . .
H20 H 0.494902 -0.057413 0.577700 0.048 Uiso 1 1 calc R . . . .
C80 C 0.2583(8) 0.6127(6) 0.8155(3) 0.044(2) Uani 1 1 d . . . . .
H80A H 0.238613 0.594756 0.780744 0.067 Uiso 1 1 calc GR . . . .
H80B H 0.325102 0.648104 0.822701 0.067 Uiso 1 1 calc GR . . . .
H80C H 0.201947 0.647260 0.825924 0.067 Uiso 1 1 calc GR . . . .
C38 C 0.5713(7) 0.2900(7) 0.5023(3) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.619676 0.249668 0.516111 0.052 Uiso 1 1 calc R . . . .
C11 C 0.2452(8) 0.4364(6) 0.5846(3) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.264381 0.470283 0.616415 0.071 Uiso 1 1 calc R . . . .
H11B H 0.302859 0.442550 0.567021 0.071 Uiso 1 1 calc R . . . .
H11C H 0.179749 0.458064 0.566590 0.071 Uiso 1 1 calc R . . . .
F7 F -0.0625(9) 0.3353(10) 0.6411(4) 0.196(8) Uani 1 1 d . . . . .
C54 C 0.8522(8) -0.0686(6) 0.8241(3) 0.045(2) Uani 1 1 d . . . . .
H54 H 0.850499 -0.120283 0.802451 0.054 Uiso 1 1 calc R . . . .
C52 C 0.9502(7) 0.0560(6) 0.8730(3) 0.0361(18) Uani 1 1 d . . . . .
H52 H 1.015579 0.088801 0.884301 0.043 Uiso 1 1 calc R . . . .
C67 C 0.8848(9) 0.5196(8) 1.0900(3) 0.055(3) Uani 1 1 d . . . . .
H67 H 0.867986 0.574509 1.104574 0.066 Uiso 1 1 calc R . . . .
C32 C 0.6452(7) 0.4224(6) 0.6168(3) 0.0358(19) Uani 1 1 d . . . . .
H32 H 0.679862 0.390988 0.594207 0.043 Uiso 1 1 calc R . . . .
C70 C 0.7791(8) 0.5298(6) 0.9327(3) 0.042(2) Uani 1 1 d . . . . .
H70 H 0.854676 0.532852 0.940319 0.050 Uiso 1 1 calc R . . . .
C3 C 0.1767(6) 0.2211(7) 0.6243(3) 0.040(2) Uani 1 1 d . . . . .
F4 F -0.2712(13) 0.3454(6) 0.3611(3) 0.158(6) Uani 1 1 d . . . . .
C46 C 0.4633(7) 0.2894(7) 0.9653(3) 0.046(2) Uani 1 1 d . . . . .
H46A H 0.482116 0.352102 0.969578 0.069 Uiso 1 1 calc GR . . . .
H46B H 0.413883 0.277390 0.986201 0.069 Uiso 1 1 calc GR . . . .
H46C H 0.429457 0.271180 0.931659 0.069 Uiso 1 1 calc GR . . . .
F6 F -0.1631(10) 0.2262(6) 0.6438(4) 0.153(6) Uani 1 1 d . . . . .
C8 C 0.1407(8) 0.1683(8) 0.6604(4) 0.058(3) Uani 1 1 d . . . . .
H8A H 0.125965 0.107405 0.646133 0.087 Uiso 1 1 calc GR . . . .
H8B H 0.075878 0.192264 0.668944 0.087 Uiso 1 1 calc GR . . . .
H8C H 0.196801 0.171097 0.689308 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.4498(9) -0.1258(7) 0.6280(4) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.491706 -0.174629 0.622654 0.069 Uiso 1 1 calc R . . . .
C72 C 0.6161(9) 0.5965(6) 0.9075(4) 0.052(3) Uani 1 1 d . . . . .
H72 H 0.578354 0.645965 0.897867 0.063 Uiso 1 1 calc R . . . .
C60 C 1.1706(7) 0.1572(6) 1.0415(3) 0.041(2) Uani 1 1 d . . . . .
H60 H 1.232142 0.154207 1.065912 0.049 Uiso 1 1 calc R . . . .
C66 C 0.9573(9) 0.4666(8) 1.1163(4) 0.058(3) Uani 1 1 d . . . . .
H66 H 0.986911 0.485172 1.149197 0.069 Uiso 1 1 calc R . . . .
C61 C 1.1757(7) 0.2042(6) 1.0042(3) 0.043(2) Uani 1 1 d . . . . .
H61 H 1.241708 0.230819 1.001875 0.052 Uiso 1 1 calc R . . . .
C64 C 0.9405(8) 0.3621(7) 1.0479(3) 0.046(2) Uani 1 1 d . . . . .
H64 H 0.961226 0.308751 1.033024 0.055 Uiso 1 1 calc R . . . .
C9 C 0.1110(7) 0.1138(7) 0.5480(4) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.129597 0.103798 0.516166 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.033771 0.118118 0.544247 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.134024 0.065050 0.566225 0.073 Uiso 1 1 calc GR . . . .
C53 C 0.9438(8) -0.0207(6) 0.8406(3) 0.041(2) Uani 1 1 d . . . . .
H53 H 1.006248 -0.039239 0.829926 0.049 Uiso 1 1 calc R . . . .
C37 C 0.5813(8) 0.3179(7) 0.4586(3) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.636418 0.297116 0.442944 0.060 Uiso 1 1 calc R . . . .
C45 C 0.4978(7) 0.0985(7) 0.9222(3) 0.043(2) Uani 1 1 d . . . . .
H45A H 0.465735 0.134454 0.897431 0.064 Uiso 1 1 calc GR . . . .
H45B H 0.442081 0.074779 0.936894 0.064 Uiso 1 1 calc GR . . . .
H45C H 0.533817 0.050419 0.907585 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.3259(8) -0.0544(7) 0.6700(3) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.279938 -0.054658 0.692371 0.061 Uiso 1 1 calc R . . . .
C18 C 0.3859(9) -0.1252(7) 0.6621(3) 0.054(3) Uani 1 1 d . . . . .
H18 H 0.383773 -0.173563 0.679800 0.065 Uiso 1 1 calc R . . . .
C86 C 0.2530(9) -0.1417(7) 0.8032(4) 0.059(3) Uani 1 1 d . . . . .
H86A H 0.281567 -0.168404 0.775891 0.089 Uiso 1 1 calc GR . . . .
H86B H 0.193528 -0.178490 0.807869 0.089 Uiso 1 1 calc GR . . . .
H86C H 0.308962 -0.135975 0.832365 0.089 Uiso 1 1 calc GR . . . .
C30 C 0.6438(9) 0.5429(6) 0.6773(3) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.678436 0.593359 0.696643 0.057 Uiso 1 1 calc R . . . .
C71 C 0.7270(9) 0.6016(6) 0.9175(4) 0.053(3) Uani 1 1 d . . . . .
H71 H 0.765280 0.652938 0.913800 0.064 Uiso 1 1 calc R . . . .
F1 F -0.3510(8) 0.3441(9) 0.2808(5) 0.143(5) Uani 1 1 d . . . . .
B4 B 1.0900(8) 0.2664(7) 0.8134(4) 0.044(2) Uani 1 1 d . . . . .
B3 B 0.4946(9) 0.1596(7) 1.0945(3) 0.039(2) Uani 1 1 d . . . . .
C35 C 0.4329(10) 0.4061(9) 0.4611(4) 0.067(3) Uani 1 1 d . . . . .
H35 H 0.383910 0.445461 0.446764 0.081 Uiso 1 1 calc R . . . .
C99 C -0.1109(10) 0.2098(8) 0.4117(4) 0.064(3) Uani 1 1 d . . . . .
H99A H -0.068855 0.256875 0.402010 0.077 Uiso 1 1 calc R . . . .
H99B H -0.180156 0.201868 0.388826 0.077 Uiso 1 1 calc R . . . .
C65 C 0.9854(8) 0.3894(8) 1.0954(3) 0.054(3) Uani 1 1 d . . . . .
H65 H 1.035263 0.354735 1.113229 0.064 Uiso 1 1 calc R . . . .
C92 C 0.9622(7) -0.0026(9) 0.7066(3) 0.060(3) Uani 1 1 d . . . . .
H92A H 0.999316 -0.045682 0.688827 0.090 Uiso 1 1 calc R . . . .
H92B H 0.978641 0.055953 0.699114 0.090 Uiso 1 1 calc R . . . .
H92C H 0.985425 -0.005241 0.741261 0.090 Uiso 1 1 calc R . . . .
C34 C 0.4251(9) 0.3799(7) 0.5052(3) 0.055(3) Uani 1 1 d . . . . .
H34 H 0.372328 0.403623 0.521414 0.066 Uiso 1 1 calc R . . . .
C36 C 0.5116(9) 0.3752(7) 0.4383(3) 0.057(3) Uani 1 1 d . . . . .
H36 H 0.517481 0.393673 0.408212 0.069 Uiso 1 1 calc R . . . .
C12 C 0.2212(7) 0.3651(8) 0.6818(3) 0.049(3) Uani 1 1 d . . . . .
H12A H 0.259614 0.334269 0.707668 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.149729 0.376988 0.687403 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.259877 0.420268 0.681084 0.074 Uiso 1 1 calc GR . . . .
B2 B -0.1113(16) 0.2830(15) 0.6106(8) 0.097(5) Uani 1 1 d . U . . .
F8 F -0.0501(7) 0.2140(11) 0.5965(5) 0.211(7) Uani 1 1 d . 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 N1 2.021(6) . ?
Ru1 N2 2.019(6) . ?
Ru1 N3 2.092(6) . ?
Ru1 N5 2.105(6) . ?
Ru1 N6 2.096(6) . ?
Ru1 N4 2.092(6) . ?
Fe2 P3 2.312(2) . ?
Fe2 P4 2.277(2) . ?
Fe2 C2 1.926(7) . ?
Fe2 C39 2.157(7) . ?
Fe2 C41 2.168(7) . ?
Fe2 C42 2.182(7) . ?
Fe2 C43 2.168(7) . ?
Fe2 C40 2.153(7) . ?
Fe1 P1 2.299(2) . ?
Fe1 P2 2.296(2) . ?
Fe1 C1 1.934(7) . ?
Fe1 C6 2.151(8) . ?
Fe1 C5 2.152(7) . ?
Fe1 C7 2.162(8) . ?
Fe1 C4 2.180(9) . ?
Fe1 C3 2.187(8) . ?
P3 C51 1.829(8) . ?
P3 C49 1.812(8) . ?
P3 C57 1.821(8) . ?
P4 C50 1.846(8) . ?
P4 C69 1.823(8) . ?
P4 C63 1.829(8) . ?
P1 C21 1.836(9) . ?
P1 C13 1.848(8) . ?
P1 C15 1.831(9) . ?
P2 C14 1.815(8) . ?
P2 C27 1.812(10) . ?
P2 C33 1.825(7) . ?
Cl1 C99 1.753(11) . ?
Cl2 C99 1.764(12) . ?
F10 B3 1.390(11) . ?
F12 B3 1.378(11) . ?
F9 B3 1.399(11) . ?
F15 B4 1.421(13) . ?
F14 B4 1.363(11) . ?
N1 C1 1.157(9) . ?
O4 C95 1.345(10) . ?
O4 C98 1.445(10) . ?
O3 C89 1.350(9) . ?
O3 C92 1.426(12) . ?
N2 C2 1.142(9) . ?
F11 B3 1.385(12) . ?
N3 C75 1.355(9) . ?
N3 C79 1.344(10) . ?
N5 C87 1.323(9) . ?
N5 C91 1.366(10) . ?
O1 C77 1.353(9) . ?
O1 C80 1.424(11) . ?
F16 B4 1.362(12) . ?
O2 C83 1.354(11) . ?
O2 C86 1.447(12) . ?
N6 C97 1.346(10) . ?
N6 C93 1.354(9) . ?
F13 B4 1.373(13) . ?
C58 C57 1.362(11) . ?
C58 C59 1.397(12) . ?
N4 C81 1.341(10) . ?
N4 C85 1.354(11) . ?
F5 B2 1.31(2) . ?
C51 C56 1.379(12) . ?
C51 C52 1.401(11) . ?
C87 C88 1.383(10) . ?
C88 C89 1.379(11) . ?
C81 C82 1.362(12) . ?
C21 C22 1.380(14) . ?
C21 C26 1.387(12) . ?
C91 C90 1.366(10) . ?
C82 C83 1.398(12) . ?
C90 C89 1.385(11) . ?
C56 C55 1.388(12) . ?
C49 C50 1.542(12) . ?
C57 C62 1.432(12) . ?
C6 C5 1.423(12) . ?
C6 C7 1.446(11) . ?
C6 C11 1.512(13) . ?
C97 C96 1.388(12) . ?
C25 C24 1.405(16) . ?
C25 C26 1.399(14) . ?
C22 C23 1.413(12) . ?
C13 C14 1.499(12) . ?
C94 C93 1.380(11) . ?
C94 C95 1.372(12) . ?
C39 C44 1.486(11) . ?
C39 C43 1.417(12) . ?
C39 C40 1.461(11) . ?
C41 C42 1.402(12) . ?
C41 C40 1.411(12) . ?
C41 C46 1.515(12) . ?
C77 C76 1.392(13) . ?
C77 C78 1.392(11) . ?
C28 C27 1.396(12) . ?
C28 C29 1.371(14) . ?
C96 C95 1.412(10) . ?
C76 C75 1.374(11) . ?
C68 C63 1.415(13) . ?
C68 C67 1.374(14) . ?
C78 C79 1.385(10) . ?
C5 C4 1.422(12) . ?
C5 C10 1.477(11) . ?
C59 C60 1.387(14) . ?
F2 B1 1.376(13) . ?
C84 C85 1.371(13) . ?
C84 C83 1.401(12) . ?
C69 C74 1.379(12) . ?
C69 C70 1.375(12) . ?
C48 C43 1.510(11) . ?
C15 C16 1.366(12) . ?
C15 C20 1.400(12) . ?
C74 C73 1.401(12) . ?
C27 C32 1.398(12) . ?
C29 C30 1.390(14) . ?
C31 C32 1.388(14) . ?
C31 C30 1.381(14) . ?
C42 C43 1.411(11) . ?
C42 C47 1.494(12) . ?
C33 C38 1.384(11) . ?
C33 C34 1.387(13) . ?
C24 C23 1.364(15) . ?
B1 F3 1.405(11) . ?
B1 F4 1.325(11) . ?
B1 F1 1.373(14) . ?
C7 C3 1.409(14) . ?
C7 C12 1.503(12) . ?
C4 C3 1.396(12) . ?
C4 C9 1.519(14) . ?
C16 C17 1.404(13) . ?
C55 C54 1.404(13) . ?
C73 C72 1.381(14) . ?
C40 C45 1.474(12) . ?
C62 C61 1.388(12) . ?
C63 C64 1.368(13) . ?
C20 C19 1.385(14) . ?
C38 C37 1.393(12) . ?
F7 B2 1.19(2) . ?
C54 C53 1.349(14) . ?
C52 C53 1.408(12) . ?
C67 C66 1.412(17) . ?
C70 C71 1.373(14) . ?
C3 C8 1.514(12) . ?
F6 B2 1.59(3) . ?
C19 C18 1.388(17) . ?
C72 C71 1.394(16) . ?
C60 C61 1.365(13) . ?
C66 C65 1.360(16) . ?
C64 C65 1.379(13) . ?
C37 C36 1.365(15) . ?
C17 C18 1.375(16) . ?
C35 C34 1.384(13) . ?
C35 C36 1.372(16) . ?
B2 F8 1.41(2) . ?

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
N1 Ru1 N3 89.1(2) . . ?
N1 Ru1 N5 89.9(2) . . ?
N1 Ru1 N6 92.8(2) . . ?
N1 Ru1 N4 88.5(2) . . ?
N2 Ru1 N1 176.8(2) . . ?
N2 Ru1 N3 89.2(2) . . ?
N2 Ru1 N5 92.0(2) . . ?
N2 Ru1 N6 89.9(2) . . ?
N2 Ru1 N4 88.9(2) . . ?
N3 Ru1 N5 175.7(2) . . ?
N3 Ru1 N6 88.4(2) . . ?
N3 Ru1 N4 93.4(2) . . ?
N6 Ru1 N5 87.4(2) . . ?
N4 Ru1 N5 90.8(2) . . ?
N4 Ru1 N6 177.8(2) . . ?
P4 Fe2 P3 82.19(8) . . ?
C2 Fe2 P3 87.15(19) . . ?
C2 Fe2 P4 93.2(2) . . ?
C2 Fe2 C39 120.8(3) . . ?
C2 Fe2 C41 97.1(3) . . ?
C2 Fe2 C42 131.7(3) . . ?
C2 Fe2 C43 155.2(3) . . ?
C2 Fe2 C40 90.2(3) . . ?
C39 Fe2 P3 100.3(2) . . ?
C39 Fe2 P4 145.9(2) . . ?
C39 Fe2 C41 64.3(3) . . ?
C39 Fe2 C42 63.7(3) . . ?
C39 Fe2 C43 38.2(3) . . ?
C41 Fe2 P3 164.0(2) . . ?
C41 Fe2 P4 112.8(2) . . ?
C41 Fe2 C42 37.6(3) . . ?
C41 Fe2 C43 63.6(3) . . ?
C42 Fe2 P3 141.1(2) . . ?
C42 Fe2 P4 93.0(2) . . ?
C43 Fe2 P3 107.4(2) . . ?
C43 Fe2 P4 108.3(2) . . ?
C43 Fe2 C42 37.8(3) . . ?
C40 Fe2 P3 126.9(2) . . ?
C40 Fe2 P4 150.8(2) . . ?
C40 Fe2 C39 39.6(3) . . ?
C40 Fe2 C41 38.1(3) . . ?
C40 Fe2 C42 63.9(3) . . ?
C40 Fe2 C43 65.0(3) . . ?
P2 Fe1 P1 82.93(8) . . ?
C1 Fe1 P1 93.6(2) . . ?
C1 Fe1 P2 86.2(2) . . ?
C1 Fe1 C6 120.9(3) . . ?
C1 Fe1 C5 155.8(3) . . ?
C1 Fe1 C7 91.4(3) . . ?
C1 Fe1 C4 131.4(3) . . ?
C1 Fe1 C3 97.0(3) . . ?
C6 Fe1 P1 145.4(2) . . ?
C6 Fe1 P2 99.6(2) . . ?
C6 Fe1 C5 38.6(3) . . ?
C6 Fe1 C7 39.2(3) . . ?
C6 Fe1 C4 63.9(3) . . ?
C6 Fe1 C3 64.8(3) . . ?
C5 Fe1 P1 107.5(2) . . ?
C5 Fe1 P2 107.6(2) . . ?
C5 Fe1 C7 64.4(3) . . ?
C5 Fe1 C4 38.3(3) . . ?
C5 Fe1 C3 64.3(3) . . ?
C7 Fe1 P1 150.7(3) . . ?
C7 Fe1 P2 126.2(3) . . ?
C7 Fe1 C4 62.6(3) . . ?
C7 Fe1 C3 37.8(4) . . ?
C4 Fe1 P1 93.1(2) . . ?
C4 Fe1 P2 142.4(2) . . ?
C4 Fe1 C3 37.3(3) . . ?
C3 Fe1 P1 112.9(3) . . ?
C3 Fe1 P2 163.4(3) . . ?
C51 P3 Fe2 119.1(3) . . ?
C49 P3 Fe2 103.2(3) . . ?
C49 P3 C51 104.3(3) . . ?
C49 P3 C57 103.6(4) . . ?
C57 P3 Fe2 122.2(2) . . ?
C57 P3 C51 102.1(4) . . ?
C50 P4 Fe2 110.1(3) . . ?
C69 P4 Fe2 117.7(3) . . ?
C69 P4 C50 103.0(4) . . ?
C69 P4 C63 103.3(4) . . ?
C63 P4 Fe2 117.8(3) . . ?
C63 P4 C50 103.0(4) . . ?
C21 P1 Fe1 119.1(3) . . ?
C21 P1 C13 103.1(4) . . ?
C13 P1 Fe1 108.8(3) . . ?
C15 P1 Fe1 115.8(3) . . ?
C15 P1 C21 102.6(4) . . ?
C15 P1 C13 105.9(4) . . ?
C14 P2 Fe1 103.3(3) . . ?
C14 P2 C33 103.4(4) . . ?
C27 P2 Fe1 117.5(3) . . ?
C27 P2 C14 105.6(4) . . ?
C27 P2 C33 101.0(4) . . ?
C33 P2 Fe1 124.1(3) . . ?
C1 N1 Ru1 176.0(6) . . ?
C95 O4 C98 115.3(6) . . ?
C89 O3 C92 116.4(7) . . ?
C2 N2 Ru1 176.8(5) . . ?
C75 N3 Ru1 122.9(5) . . ?
C79 N3 Ru1 120.6(5) . . ?
C79 N3 C75 116.5(7) . . ?
C87 N5 Ru1 120.8(5) . . ?
C87 N5 C91 117.0(6) . . ?
C91 N5 Ru1 121.9(5) . . ?
C77 O1 C80 117.2(7) . . ?
C83 O2 C86 115.1(7) . . ?
C97 N6 Ru1 121.5(5) . . ?
C97 N6 C93 116.7(6) . . ?
C93 N6 Ru1 121.0(5) . . ?
N2 C2 Fe2 177.4(6) . . ?
C57 C58 C59 121.8(8) . . ?
C81 N4 Ru1 122.8(5) . . ?
C81 N4 C85 115.9(7) . . ?
C85 N4 Ru1 121.3(5) . . ?
N1 C1 Fe1 177.0(6) . . ?
C56 C51 P3 121.8(6) . . ?
C56 C51 C52 120.3(8) . . ?
C52 C51 P3 117.9(7) . . ?
N5 C87 C88 124.6(7) . . ?
C89 C88 C87 117.8(7) . . ?
N4 C81 C82 125.6(7) . . ?
C22 C21 P1 121.0(6) . . ?
C22 C21 C26 120.3(8) . . ?
C26 C21 P1 118.7(8) . . ?
N5 C91 C90 121.8(7) . . ?
C81 C82 C83 117.6(7) . . ?
C91 C90 C89 120.2(7) . . ?
C51 C56 C55 120.4(8) . . ?
C50 C49 P3 108.3(5) . . ?
C58 C57 P3 119.8(6) . . ?
C58 C57 C62 118.4(8) . . ?
C62 C57 P3 121.7(6) . . ?
C5 C6 Fe1 70.8(4) . . ?
C5 C6 C7 106.5(8) . . ?
C5 C6 C11 127.7(7) . . ?
C7 C6 Fe1 70.9(4) . . ?
C7 C6 C11 124.5(8) . . ?
C11 C6 Fe1 133.6(6) . . ?
N6 C97 C96 123.9(6) . . ?
C26 C25 C24 120.8(9) . . ?
O3 C89 C88 124.6(7) . . ?
O3 C89 C90 116.8(7) . . ?
C88 C89 C90 118.5(6) . . ?
C21 C22 C23 120.7(9) . . ?
C14 C13 P1 110.1(5) . . ?
C95 C94 C93 119.9(7) . . ?
N6 C93 C94 123.1(7) . . ?
C13 C14 P2 109.0(5) . . ?
C44 C39 Fe2 133.3(5) . . ?
C43 C39 Fe2 71.3(4) . . ?
C43 C39 C44 128.3(7) . . ?
C43 C39 C40 107.5(7) . . ?
C40 C39 Fe2 70.0(4) . . ?
C40 C39 C44 123.0(8) . . ?
C42 C41 Fe2 71.7(4) . . ?
C42 C41 C40 109.3(7) . . ?
C42 C41 C46 124.9(8) . . ?
C40 C41 Fe2 70.4(4) . . ?
C40 C41 C46 124.6(8) . . ?
C46 C41 Fe2 134.0(5) . . ?
O1 C77 C76 115.8(7) . . ?
O1 C77 C78 125.1(8) . . ?
C78 C77 C76 119.2(7) . . ?
C49 C50 P4 110.0(6) . . ?
C29 C28 C27 121.9(9) . . ?
C97 C96 C95 117.9(7) . . ?
C75 C76 C77 119.2(7) . . ?
N3 C75 C76 123.0(8) . . ?
C67 C68 C63 119.3(11) . . ?
C79 C78 C77 117.2(7) . . ?
C6 C5 Fe1 70.6(4) . . ?
C6 C5 C10 127.0(8) . . ?
C4 C5 Fe1 71.9(4) . . ?
C4 C5 C6 107.3(7) . . ?
C4 C5 C10 124.1(8) . . ?
C10 C5 Fe1 133.9(6) . . ?
C60 C59 C58 118.9(8) . . ?
C85 C84 C83 118.7(8) . . ?
C74 C69 P4 120.8(6) . . ?
C70 C69 P4 120.2(7) . . ?
C70 C69 C74 118.9(8) . . ?
C16 C15 P1 120.3(7) . . ?
C16 C15 C20 120.0(8) . . ?
C20 C15 P1 119.6(6) . . ?
C69 C74 C73 120.5(8) . . ?
N4 C85 C84 123.5(8) . . ?
C28 C27 P2 122.4(7) . . ?
C28 C27 C32 118.3(9) . . ?
C32 C27 P2 119.3(6) . . ?
C28 C29 C30 118.6(9) . . ?
O4 C95 C94 126.3(7) . . ?
O4 C95 C96 115.3(7) . . ?
C94 C95 C96 118.4(7) . . ?
C30 C31 C32 119.6(9) . . ?
C41 C42 Fe2 70.6(4) . . ?
C41 C42 C43 108.7(7) . . ?
C41 C42 C47 125.6(8) . . ?
C43 C42 Fe2 70.6(4) . . ?
C43 C42 C47 124.6(8) . . ?
C47 C42 Fe2 134.0(5) . . ?
C38 C33 P2 123.6(6) . . ?
C38 C33 C34 117.2(7) . . ?
C34 C33 P2 118.8(6) . . ?
C39 C43 Fe2 70.5(4) . . ?
C39 C43 C48 125.8(8) . . ?
C48 C43 Fe2 135.9(6) . . ?
C42 C43 Fe2 71.6(4) . . ?
C42 C43 C39 108.1(7) . . ?
C42 C43 C48 124.2(8) . . ?
C23 C24 C25 119.9(9) . . ?
F2 B1 F3 105.6(9) . . ?
F4 B1 F2 113.6(10) . . ?
F4 B1 F3 104.1(7) . . ?
F4 B1 F1 118.3(11) . . ?
F1 B1 F2 110.5(8) . . ?
F1 B1 F3 103.2(9) . . ?
C24 C23 C22 119.5(10) . . ?
C6 C7 Fe1 70.0(4) . . ?
C6 C7 C12 124.8(9) . . ?
C3 C7 Fe1 72.0(5) . . ?
C3 C7 C6 109.0(7) . . ?
C3 C7 C12 125.7(8) . . ?
C12 C7 Fe1 130.1(6) . . ?
C5 C4 Fe1 69.8(5) . . ?
C5 C4 C9 125.6(8) . . ?
C3 C4 Fe1 71.6(5) . . ?
C3 C4 C5 110.0(9) . . ?
C3 C4 C9 123.7(8) . . ?
C9 C4 Fe1 133.0(6) . . ?
C15 C16 C17 120.2(9) . . ?
C56 C55 C54 119.8(9) . . ?
C72 C73 C74 118.7(9) . . ?
C39 C40 Fe2 70.3(4) . . ?
C39 C40 C45 127.0(8) . . ?
C41 C40 Fe2 71.5(4) . . ?
C41 C40 C39 106.4(7) . . ?
C41 C40 C45 125.9(8) . . ?
C45 C40 Fe2 130.1(5) . . ?
C61 C62 C57 119.3(8) . . ?
C21 C26 C25 118.9(10) . . ?
N3 C79 C78 124.8(7) . . ?
O2 C83 C82 125.7(8) . . ?
O2 C83 C84 115.8(8) . . ?
C82 C83 C84 118.5(8) . . ?
C68 C63 P4 121.5(8) . . ?
C64 C63 P4 118.9(7) . . ?
C64 C63 C68 119.5(8) . . ?
C19 C20 C15 119.5(9) . . ?
C33 C38 C37 121.5(8) . . ?
C53 C54 C55 119.3(9) . . ?
C51 C52 C53 117.8(8) . . ?
C68 C67 C66 119.3(10) . . ?
C31 C32 C27 120.3(8) . . ?
C71 C70 C69 122.6(10) . . ?
C7 C3 Fe1 70.2(5) . . ?
C7 C3 C8 124.4(9) . . ?
C4 C3 Fe1 71.1(5) . . ?
C4 C3 C7 107.2(8) . . ?
C4 C3 C8 127.8(10) . . ?
C8 C3 Fe1 131.0(6) . . ?
C20 C19 C18 120.5(10) . . ?
C73 C72 C71 121.4(9) . . ?
C61 C60 C59 120.7(8) . . ?
C65 C66 C67 121.1(10) . . ?
C60 C61 C62 120.6(9) . . ?
C63 C64 C65 121.6(10) . . ?
C54 C53 C52 122.3(8) . . ?
C36 C37 C38 119.6(9) . . ?
C18 C17 C16 119.9(10) . . ?
C17 C18 C19 119.8(9) . . ?
C31 C30 C29 121.1(10) . . ?
C70 C71 C72 117.8(9) . . ?
F14 B4 F15 109.1(8) . . ?
F14 B4 F13 111.3(8) . . ?
F16 B4 F15 107.9(8) . . ?
F16 B4 F14 111.6(9) . . ?
F16 B4 F13 111.4(9) . . ?
F13 B4 F15 105.2(8) . . ?
F10 B3 F9 109.3(8) . . ?
F12 B3 F10 109.7(8) . . ?
F12 B3 F9 110.0(7) . . ?
F12 B3 F11 109.5(8) . . ?
F11 B3 F10 109.9(7) . . ?
F11 B3 F9 108.4(8) . . ?
C36 C35 C34 119.8(10) . . ?
Cl1 C99 Cl2 111.3(6) . . ?
C66 C65 C64 119.1(11) . . ?
C35 C34 C33 121.5(9) . . ?
C37 C36 C35 120.2(9) . . ?
F5 B2 F6 98.5(15) . . ?
F5 B2 F8 105.2(15) . . ?
F7 B2 F5 137(2) . . ?
F7 B2 F6 98.5(17) . . ?
F7 B2 F8 113.4(18) . . ?
F8 B2 F6 92.4(17) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 863.8 235.1 ?
2 0.227 0.066 0.904 45.0 0.0 ?
3 0.500 0.500 1.000 18.7 0.0 ?
4 0.773 -0.066 0.096 45.0 0.0 ?

_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 2.452
_oxdiff_exptl_absorpt_empirical_full_min 0.464
####################################################################### 
# 
# 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 2277954'
loop_
_audit_author_name
_audit_author_address
'Chen ZENG'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_audit_creation_date             2022-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H106 Fe2 N6 O4 P4 Ru, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C99 H108 Cl2 F12 Fe2 N6 O4 P6 Ru'
_chemical_formula_weight         2143.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe Ru C H N O Cl P F'
_chemical_oxdiff_usercomment     'Fe Ru C H N O Cl P F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2760 2.5770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2590 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0770 2.5630 '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                   13.7860(2)
_cell_length_b                   32.4422(4)
_cell_length_c                   25.3027(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.979(2)
_cell_angle_gamma                90
_cell_volume                     11109.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.3390
_cell_measurement_theta_min      1.9970
_shelx_estimated_absorpt_T_max   0.558
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79138
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         1.948
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  90.00   0.50    0.21    --   72.28-125.00-150.00  140
  2  ω     36.00  61.00   0.50    0.21    --   72.28 -26.00 -93.00   50
  3  ω     58.00 124.00   0.50    0.21    --   72.28  26.00  69.00  132
  4  ω    -72.00 -41.00   0.50    0.05    --   -1.25 -26.00 -93.00   62
  5  ω   -145.00 -94.00   0.50    0.21    --  -74.78 -99.00-150.00  102
  6  ω   -136.00 -60.00   0.50    0.21    --  -74.78 -26.00 -93.00  152
  7  ω    -49.00  14.00   0.50    0.05    --   -1.25 -38.00 120.00  126
  8  ω   -111.00 -26.00   0.50    0.21    --  -74.78 125.00  90.00  170
  9  ω    -61.00 -13.00   0.50    0.21    --  -74.78  57.00 150.00   96
 10  ω    -71.00 -18.00   0.50    0.21    --  -74.78  38.00 -60.00  106
 11  ω    -38.00  -2.00   0.50    0.21    --  -74.78  38.00-150.00   72
 12  ω    -71.00  -1.00   0.50    0.21    --  -74.78  38.00-120.00  140
 13  ω    -55.00 -29.00   0.50    0.21    --  -74.78  38.00 -90.00   52
 14  ω    -26.00  -1.00   0.50    0.21    --  -74.78  38.00 -90.00   50
 15  ω     22.00  70.00   0.50    0.05    --   -1.25  26.00  69.00   96
 16  ω    -60.00 -35.00   0.50    0.21    --  -74.78  26.00  69.00   50
;
_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      -0.0893456000
_diffrn_orient_matrix_UB_12      -0.0140239000
_diffrn_orient_matrix_UB_13      -0.0232406000
_diffrn_orient_matrix_UB_21      -0.0294661000
_diffrn_orient_matrix_UB_22      0.0021367000
_diffrn_orient_matrix_UB_23      0.0474067000
_diffrn_orient_matrix_UB_31      -0.0306494000
_diffrn_orient_matrix_UB_32      0.0387514000
_diffrn_orient_matrix_UB_33      -0.0110376000
_diffrn_oxdiff_digest_frames     
;
015a7788cefb01147b7c78ab439e73b41501596cdb6
;
_diffrn_oxdiff_digest_hkl        
;
013b1c9201164861a8eb7370842bb5e2c51cf9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\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                15666
_reflns_number_total             19597
_reflns_odcompleteness_completeness 99.83
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         19597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.047
_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)+(0.0967P)²+5.5508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1624
_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 Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C50(H50A,H50B), C13(H13A,H13B), C49(H49A,H49B), C99(H99A,H99B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C82(H82), C90(H90), C70(H70), C94(H94), C79(H79), C75(H75),
 C23(H23), C58(H58), C64(H64), C76(H76), C93(H93), C81(H81), C88(H88), C96(H96),
  C34(H34), C26(H26), C62(H62), C84(H84), C59(H59), C78(H78), C87(H87),
 C24(H24), C61(H61), C60(H60), C91(H91), C68(H68), C85(H85), C97(H97), C25(H25),
  C20(H20), C56(H56), C38(H38), C65(H65), C28(H28), C52(H52), C32(H32),
 C29(H29), C35(H35), C16(H16), C66(H66), C67(H67), C74(H74), C37(H37), C71(H71),
  C72(H72), C73(H73), C30(H30), C19(H19), C36(H36), C31(H31), C17(H17),
 C54(H54), C55(H55), C18(H18), C53(H53)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C8(H8A,H8B,H8C), C47(H47A,H47B,H47C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C86(H86A,H86B,H86C), C44(H44A,H44B,H44C),
 C98(H98A,H98B,H98C), C80(H80A,H80B,H80C), C92(H92A,H92B,H92C)
;
_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 0.74673(2) 0.39196(2) 0.72721(2) 0.04401(9) Uani 1 1 d . . . . .
Fe1 Fe 0.77332(4) 0.39694(2) 0.93196(2) 0.04603(13) Uani 1 1 d . . . . .
Fe2 Fe 0.72896(4) 0.38487(2) 0.52277(2) 0.04743(13) Uani 1 1 d . . . . .
P1 P 0.62563(6) 0.36730(3) 0.92044(3) 0.0505(2) Uani 1 1 d . . . . .
P2 P 0.69038(7) 0.45558(3) 0.93061(4) 0.0531(2) Uani 1 1 d . . . . .
P3 P 0.87037(7) 0.35069(3) 0.53866(4) 0.0526(2) Uani 1 1 d . . . . .
P4 P 0.82360(7) 0.43962(3) 0.52175(4) 0.0520(2) Uani 1 1 d . . . . .
P5 P 0.70555(13) 0.15573(4) 0.72273(5) 0.0900(4) Uani 1 1 d . . . . .
P6 P 1.24533(12) 0.40667(6) 0.76019(8) 0.1106(5) Uani 1 1 d . . . . .
N2 N 0.7432(2) 0.39027(8) 0.64454(10) 0.0440(6) Uani 1 1 d . . . . .
Cl1 Cl 0.9557(2) 0.63775(9) 0.81150(10) 0.2101(13) Uani 1 1 d . . . . .
N1 N 0.7522(2) 0.39466(8) 0.80914(11) 0.0477(6) Uani 1 1 d . . . . .
N3 N 0.6360(2) 0.43696(8) 0.71550(10) 0.0489(6) Uani 1 1 d . . . . .
N4 N 0.8550(2) 0.43827(8) 0.73647(10) 0.0487(6) Uani 1 1 d . . . . .
N5 N 0.8562(2) 0.34571(8) 0.73876(11) 0.0503(6) Uani 1 1 d . . . . .
N6 N 0.6326(2) 0.34750(8) 0.71914(10) 0.0487(6) Uani 1 1 d . . . . .
O1 O 0.3945(2) 0.51460(10) 0.69627(12) 0.0868(9) Uani 1 1 d . . . . .
O2 O 1.0482(2) 0.53722(9) 0.76005(12) 0.0831(8) Uani 1 1 d . . . . .
O4 O 0.4035(2) 0.26342(10) 0.70715(15) 0.0971(10) Uani 1 1 d . . . . .
Cl2 Cl 0.8890(3) 0.63042(12) 0.70048(12) 0.2508(17) Uani 1 1 d . . . . .
O3 O 1.0667(3) 0.25285(11) 0.76413(17) 0.1069(11) Uani 1 1 d . . . . .
C22 C 0.6742(3) 0.29982(11) 0.86089(14) 0.0590(9) Uani 1 1 d . . . . .
H22 H 0.736119 0.312008 0.864415 0.071 Uiso 1 1 calc R . . . .
C21 C 0.6014(3) 0.31865(11) 0.88325(14) 0.0552(8) Uani 1 1 d . . . . .
C57 C 0.8828(3) 0.30294(11) 0.57828(14) 0.0575(9) Uani 1 1 d . . . . .
C3 C 0.9287(3) 0.40585(13) 0.94888(15) 0.0607(9) Uani 1 1 d . . . . .
C82 C 1.0022(3) 0.46938(12) 0.78692(15) 0.0617(9) Uani 1 1 d . . . . .
H82 H 1.055511 0.467435 0.815532 0.074 Uiso 1 1 calc R . . . .
C90 C 1.0145(3) 0.32039(13) 0.72837(17) 0.0708(11) Uani 1 1 d . . . . .
H90 H 1.072624 0.325036 0.715671 0.085 Uiso 1 1 calc R . . . .
C70 C 0.7099(3) 0.49171(13) 0.57283(17) 0.0736(11) Uani 1 1 d . . . . .
H70 H 0.665146 0.469964 0.569489 0.088 Uiso 1 1 calc R . . . .
C4 C 0.9079(3) 0.36365(12) 0.93692(14) 0.0581(9) Uani 1 1 d . . . . .
C94 C 0.4759(3) 0.32636(12) 0.73638(16) 0.0630(9) Uani 1 1 d . . . . .
H94 H 0.421613 0.332414 0.751869 0.076 Uiso 1 1 calc R . . . .
C14 C 0.5578(3) 0.44668(12) 0.90150(15) 0.0603(9) Uani 1 1 d . . . . .
H14A H 0.518709 0.450719 0.929136 0.072 Uiso 1 1 calc R . . . .
H14B H 0.536065 0.466517 0.873025 0.072 Uiso 1 1 calc R . . . .
C2 C 0.7393(2) 0.38876(9) 0.59869(14) 0.0462(7) Uani 1 1 d . . . . .
F6 F 0.7636(3) 0.12351(12) 0.76265(18) 0.1520(15) Uani 1 1 d . . . . .
C79 C 0.5596(3) 0.43494(11) 0.67348(14) 0.0584(9) Uani 1 1 d . . . . .
H79 H 0.560962 0.414658 0.647668 0.070 Uiso 1 1 calc R . . . .
C69 C 0.7981(3) 0.48723(11) 0.55517(14) 0.0603(9) Uani 1 1 d . . . . .
C95 C 0.4794(3) 0.28970(13) 0.70888(17) 0.0667(10) Uani 1 1 d . . . . .
C75 C 0.6314(3) 0.46689(11) 0.75093(15) 0.0621(9) Uani 1 1 d . . . . .
H75 H 0.683791 0.469625 0.779878 0.075 Uiso 1 1 calc R . . . .
C33 C 0.7158(3) 0.50072(11) 0.89196(15) 0.0620(9) Uani 1 1 d . . . . .
C89 C 1.0008(3) 0.28453(13) 0.75424(18) 0.0755(12) Uani 1 1 d . . . . .
C6 C 0.8452(3) 0.38071(12) 1.01206(14) 0.0581(9) Uani 1 1 d . . . . .
C23 C 0.6551(3) 0.26284(12) 0.83323(16) 0.0675(10) Uani 1 1 d . . . . .
H23 H 0.704829 0.250107 0.818939 0.081 Uiso 1 1 calc R . . . .
C15 C 0.5611(3) 0.35616(12) 0.97591(15) 0.0613(9) Uani 1 1 d . . . . .
C1 C 0.7591(2) 0.39685(9) 0.85560(13) 0.0440(7) Uani 1 1 d . . . . .
C58 C 0.8051(3) 0.28858(11) 0.60042(16) 0.0661(10) Uani 1 1 d . . . . .
H58 H 0.746367 0.303413 0.595396 0.079 Uiso 1 1 calc R . . . .
C64 C 0.8773(3) 0.43387(14) 0.42165(16) 0.0733(11) Uani 1 1 d . . . . .
H64 H 0.895964 0.407239 0.432789 0.088 Uiso 1 1 calc R . . . .
C7 C 0.8915(3) 0.41602(12) 0.99564(14) 0.0602(9) Uani 1 1 d . . . . .
C51 C 0.9359(3) 0.33405(12) 0.48509(16) 0.0637(10) Uani 1 1 d . . . . .
C76 C 0.5539(3) 0.49393(12) 0.74730(16) 0.0696(11) Uani 1 1 d . . . . .
H76 H 0.554138 0.514087 0.773463 0.084 Uiso 1 1 calc R . . . .
C93 C 0.5517(3) 0.35336(11) 0.74069(14) 0.0551(8) Uani 1 1 d . . . . .
H93 H 0.547545 0.377585 0.759794 0.066 Uiso 1 1 calc R . . . .
C50 C 0.9528(3) 0.42782(11) 0.55499(17) 0.0640(9) Uani 1 1 d . . . . .
H50A H 0.995610 0.429169 0.528714 0.077 Uiso 1 1 calc R . . . .
H50B H 0.975476 0.448126 0.582732 0.077 Uiso 1 1 calc R . . . .
C39 C 0.5878(3) 0.35655(13) 0.51637(15) 0.0617(9) Uani 1 1 d . . . . .
C81 C 0.9341(3) 0.43820(11) 0.77658(14) 0.0580(9) Uani 1 1 d . . . . .
H81 H 0.943485 0.415289 0.799073 0.070 Uiso 1 1 calc R . . . .
C88 C 0.9123(3) 0.27909(12) 0.77175(16) 0.0699(11) Uani 1 1 d . . . . .
H88 H 0.899474 0.254637 0.788324 0.084 Uiso 1 1 calc R . . . .
C96 C 0.5630(3) 0.28289(12) 0.68637(16) 0.0668(10) Uani 1 1 d . . . . .
H96 H 0.569547 0.258619 0.667804 0.080 Uiso 1 1 calc R . . . .
C43 C 0.5750(3) 0.39889(12) 0.50249(15) 0.0597(9) Uani 1 1 d . . . . .
F3 F 0.6513(5) 0.11944(13) 0.69119(19) 0.193(2) Uani 1 1 d . . . . .
C63 C 0.8406(3) 0.45997(12) 0.45636(15) 0.0601(9) Uani 1 1 d . . . . .
C5 C 0.8568(3) 0.34791(11) 0.97607(14) 0.0572(9) Uani 1 1 d . . . . .
C34 C 0.8004(3) 0.50297(13) 0.87020(18) 0.0749(11) Uani 1 1 d . . . . .
H34 H 0.845357 0.481296 0.875109 0.090 Uiso 1 1 calc R . . . .
F7 F 1.2349(4) 0.45407(14) 0.7644(2) 0.188(2) Uani 1 1 d . . . . .
C26 C 0.5089(3) 0.30019(13) 0.87631(17) 0.0730(11) Uani 1 1 d . . . . .
H26 H 0.458632 0.312395 0.890705 0.088 Uiso 1 1 calc R . . . .
C40 C 0.6380(3) 0.33712(12) 0.47972(15) 0.0642(10) Uani 1 1 d . . . . .
C62 C 0.9691(3) 0.28018(13) 0.58633(17) 0.0745(11) Uani 1 1 d . . . . .
H62 H 1.022298 0.289107 0.571614 0.089 Uiso 1 1 calc R . . . .
C13 C 0.5416(3) 0.40326(11) 0.87896(15) 0.0588(9) Uani 1 1 d . . . . .
H13A H 0.553178 0.402728 0.842325 0.071 Uiso 1 1 calc R . . . .
H13B H 0.473812 0.394967 0.878291 0.071 Uiso 1 1 calc R . . . .
C84 C 0.9099(3) 0.50397(13) 0.71162(17) 0.0749(11) Uani 1 1 d . . . . .
H84 H 0.899521 0.526377 0.688304 0.090 Uiso 1 1 calc R . . . .
C83 C 0.9904(3) 0.50362(12) 0.75417(15) 0.0643(10) Uani 1 1 d . . . . .
C10 C 0.8377(3) 0.30318(13) 0.98466(17) 0.0748(11) Uani 1 1 d . . . . .
H10A H 0.806919 0.300175 1.015429 0.112 Uiso 1 1 calc GR . . . .
H10B H 0.899096 0.288371 0.990660 0.112 Uiso 1 1 calc GR . . . .
H10C H 0.794787 0.292339 0.953379 0.112 Uiso 1 1 calc GR . . . .
C27 C 0.6834(3) 0.48027(13) 0.99549(15) 0.0653(10) Uani 1 1 d . . . . .
C9 C 0.9465(3) 0.33893(14) 0.89563(17) 0.0741(11) Uani 1 1 d . . . . .
H9A H 0.909911 0.313658 0.889128 0.111 Uiso 1 1 calc GR . . . .
H9B H 1.015056 0.332845 0.908440 0.111 Uiso 1 1 calc GR . . . .
H9C H 0.939214 0.354396 0.862761 0.111 Uiso 1 1 calc GR . . . .
C59 C 0.8134(4) 0.25263(12) 0.62981(17) 0.0753(12) Uani 1 1 d . . . . .
H59 H 0.760052 0.243316 0.644157 0.090 Uiso 1 1 calc R . . . .
F1 F 0.6482(4) 0.18701(13) 0.6827(2) 0.1774(19) Uani 1 1 d . . . . .
C78 C 0.4807(3) 0.46081(12) 0.66666(16) 0.0660(10) Uani 1 1 d . . . . .
H78 H 0.430378 0.458201 0.636638 0.079 Uiso 1 1 calc R . . . .
C12 C 0.9141(3) 0.45522(14) 1.02647(18) 0.0797(12) Uani 1 1 d . . . . .
H12A H 0.911542 0.477847 1.001799 0.120 Uiso 1 1 calc GR . . . .
H12B H 0.978989 0.453571 1.048400 0.120 Uiso 1 1 calc GR . . . .
H12C H 0.866342 0.459431 1.049037 0.120 Uiso 1 1 calc GR . . . .
C87 C 0.8442(3) 0.31016(11) 0.76430(14) 0.0586(9) Uani 1 1 d . . . . .
H87 H 0.786304 0.306577 0.777589 0.070 Uiso 1 1 calc R . . . .
C24 C 0.5646(4) 0.24520(13) 0.82696(17) 0.0769(12) Uani 1 1 d . . . . .
H24 H 0.552179 0.220482 0.808291 0.092 Uiso 1 1 calc R . . . .
C61 C 0.9768(4) 0.24413(14) 0.6162(2) 0.0857(13) Uani 1 1 d . . . . .
H61 H 1.035111 0.228992 0.621491 0.103 Uiso 1 1 calc R . . . .
C60 C 0.8985(4) 0.23071(13) 0.63801(17) 0.0821(13) Uani 1 1 d . . . . .
H60 H 0.903997 0.206647 0.658345 0.099 Uiso 1 1 calc R . . . .
C41 C 0.6582(3) 0.36784(13) 0.44280(14) 0.0669(10) Uani 1 1 d . . . . .
C91 C 0.9410(3) 0.34934(11) 0.72152(15) 0.0579(9) Uani 1 1 d . . . . .
H91 H 0.951164 0.373428 0.703398 0.070 Uiso 1 1 calc R . . . .
C68 C 0.8117(3) 0.49964(13) 0.43808(16) 0.0707(11) Uani 1 1 d . . . . .
H68 H 0.785817 0.517721 0.460344 0.085 Uiso 1 1 calc R . . . .
C42 C 0.6180(3) 0.40535(13) 0.45667(15) 0.0656(10) Uani 1 1 d . . . . .
C85 C 0.8461(3) 0.47128(12) 0.70416(15) 0.0662(10) Uani 1 1 d . . . . .
H85 H 0.793564 0.472037 0.675024 0.079 Uiso 1 1 calc R . . . .
C97 C 0.6347(3) 0.31229(11) 0.69201(14) 0.0589(9) Uani 1 1 d . . . . .
H97 H 0.688836 0.307524 0.675853 0.071 Uiso 1 1 calc R . . . .
C25 C 0.4917(4) 0.26377(14) 0.84809(19) 0.0811(12) Uani 1 1 d . . . . .
H25 H 0.429470 0.251653 0.843359 0.097 Uiso 1 1 calc R . . . .
C11 C 0.8116(4) 0.37614(15) 1.06442(15) 0.0788(12) Uani 1 1 d . . . . .
H11A H 0.797305 0.402827 1.077427 0.118 Uiso 1 1 calc GR . . . .
H11B H 0.862742 0.363223 1.090152 0.118 Uiso 1 1 calc GR . . . .
H11C H 0.753109 0.359411 1.059380 0.118 Uiso 1 1 calc GR . . . .
C49 C 0.9584(3) 0.38522(11) 0.57980(15) 0.0602(9) Uani 1 1 d . . . . .
H49A H 0.943822 0.386882 0.615758 0.072 Uiso 1 1 calc R . . . .
H49B H 1.024760 0.374365 0.582664 0.072 Uiso 1 1 calc R . . . .
C8 C 0.9995(3) 0.43138(15) 0.92421(18) 0.0808(12) Uani 1 1 d . . . . .
H8A H 0.991555 0.425033 0.886570 0.121 Uiso 1 1 calc GR . . . .
H8B H 1.066009 0.425300 0.941757 0.121 Uiso 1 1 calc GR . . . .
H8C H 0.986158 0.460095 0.928547 0.121 Uiso 1 1 calc GR . . . .
C20 C 0.4809(4) 0.37819(16) 0.9854(2) 0.0935(15) Uani 1 1 d . . . . .
H20 H 0.455655 0.399307 0.961900 0.112 Uiso 1 1 calc R . . . .
C56 C 0.8940(4) 0.30408(16) 0.4493(2) 0.0968(16) Uani 1 1 d . . . . .
H56 H 0.832883 0.293237 0.452411 0.116 Uiso 1 1 calc R . . . .
F4 F 0.7866(4) 0.15330(16) 0.6889(2) 0.196(2) Uani 1 1 d . . . . .
C77 C 0.4756(3) 0.49094(12) 0.70445(16) 0.0630(9) Uani 1 1 d . . . . .
C38 C 0.6501(4) 0.53361(12) 0.88346(18) 0.0756(11) Uani 1 1 d . . . . .
H38 H 0.592639 0.532579 0.897630 0.091 Uiso 1 1 calc R . . . .
C65 C 0.8868(4) 0.44668(18) 0.37031(19) 0.0888(14) Uani 1 1 d . . . . .
H65 H 0.911476 0.428757 0.347411 0.107 Uiso 1 1 calc R . . . .
C28 C 0.6470(3) 0.45682(16) 1.03332(16) 0.0802(12) Uani 1 1 d . . . . .
H28 H 0.624102 0.430235 1.024699 0.096 Uiso 1 1 calc R . . . .
C47 C 0.6058(4) 0.44411(16) 0.4237(2) 0.0911(15) Uani 1 1 d . . . . .
H47A H 0.605994 0.467466 0.447045 0.137 Uiso 1 1 calc GR . . . .
H47B H 0.544296 0.443137 0.398495 0.137 Uiso 1 1 calc GR . . . .
H47C H 0.659325 0.446532 0.404574 0.137 Uiso 1 1 calc GR . . . .
C52 C 1.0279(4) 0.34784(15) 0.4805(2) 0.0907(15) Uani 1 1 d . . . . .
H52 H 1.060105 0.367077 0.504924 0.109 Uiso 1 1 calc R . . . .
C32 C 0.7186(3) 0.51947(14) 1.00987(18) 0.0794(12) Uani 1 1 d . . . . .
H32 H 0.743605 0.535646 0.985220 0.095 Uiso 1 1 calc R . . . .
F2 F 0.6264(4) 0.15689(18) 0.7576(2) 0.199(2) Uani 1 1 d . . . . .
C29 C 0.6447(4) 0.4729(2) 1.08424(19) 0.0997(17) Uani 1 1 d . . . . .
H29 H 0.619505 0.457051 1.109070 0.120 Uiso 1 1 calc R . . . .
C35 C 0.8182(4) 0.53712(15) 0.8413(2) 0.0950(16) Uani 1 1 d . . . . .
H35 H 0.875221 0.538268 0.826746 0.114 Uiso 1 1 calc R . . . .
C45 C 0.6475(4) 0.29150(14) 0.4737(2) 0.0860(13) Uani 1 1 d . . . . .
H45A H 0.675017 0.285710 0.442404 0.129 Uiso 1 1 calc GR . . . .
H45B H 0.583413 0.278973 0.469823 0.129 Uiso 1 1 calc GR . . . .
H45C H 0.690015 0.280557 0.505039 0.129 Uiso 1 1 calc GR . . . .
C16 C 0.5928(4) 0.32471(17) 1.0106(2) 0.0934(15) Uani 1 1 d . . . . .
H16 H 0.645076 0.308406 1.004476 0.112 Uiso 1 1 calc R . . . .
C66 C 0.8592(4) 0.48609(18) 0.35383(19) 0.0889(14) Uani 1 1 d . . . . .
H66 H 0.866495 0.494945 0.319849 0.107 Uiso 1 1 calc R . . . .
C67 C 0.8215(3) 0.51217(16) 0.38666(18) 0.0809(12) Uani 1 1 d . . . . .
H67 H 0.801993 0.538565 0.374776 0.097 Uiso 1 1 calc R . . . .
C46 C 0.6930(4) 0.36044(17) 0.39066(17) 0.0939(15) Uani 1 1 d . . . . .
H46A H 0.704809 0.386401 0.374810 0.141 Uiso 1 1 calc GR . . . .
H46B H 0.643376 0.345465 0.366396 0.141 Uiso 1 1 calc GR . . . .
H46C H 0.753137 0.344721 0.397564 0.141 Uiso 1 1 calc GR . . . .
F10 F 1.1518(4) 0.4082(2) 0.7144(2) 0.198(2) Uani 1 1 d . . . . .
C74 C 0.8647(4) 0.52004(12) 0.56160(17) 0.0773(12) Uani 1 1 d . . . . .
H74 H 0.925175 0.517140 0.550837 0.093 Uiso 1 1 calc R . . . .
C37 C 0.6684(5) 0.56760(14) 0.8545(2) 0.0941(15) Uani 1 1 d . . . . .
H37 H 0.623527 0.589317 0.848988 0.113 Uiso 1 1 calc R . . . .
C71 C 0.6880(4) 0.52858(17) 0.5955(2) 0.0970(16) Uani 1 1 d . . . . .
H71 H 0.629047 0.531408 0.607966 0.116 Uiso 1 1 calc R . . . .
C72 C 0.7530(5) 0.56097(16) 0.5996(2) 0.1016(18) Uani 1 1 d . . . . .
H72 H 0.736655 0.586078 0.613342 0.122 Uiso 1 1 calc R . . . .
C48 C 0.5071(3) 0.42830(15) 0.52410(19) 0.0836(13) Uani 1 1 d . . . . .
H48A H 0.518735 0.426473 0.562665 0.125 Uiso 1 1 calc GR . . . .
H48B H 0.439606 0.421177 0.509719 0.125 Uiso 1 1 calc GR . . . .
H48C H 0.519635 0.455945 0.513663 0.125 Uiso 1 1 calc GR . . . .
C86 C 1.1294(4) 0.53841(16) 0.8049(2) 0.0939(15) Uani 1 1 d . . . . .
H86A H 1.175532 0.516958 0.801111 0.141 Uiso 1 1 calc GR . . . .
H86B H 1.105229 0.534365 0.837709 0.141 Uiso 1 1 calc GR . . . .
H86C H 1.161699 0.564684 0.805950 0.141 Uiso 1 1 calc GR . . . .
C73 C 0.8418(5) 0.55649(14) 0.5836(2) 0.0945(16) Uani 1 1 d . . . . .
H73 H 0.886654 0.578210 0.587719 0.113 Uiso 1 1 calc R . . . .
F9 F 1.1728(5) 0.39972(19) 0.7984(2) 0.228(3) Uani 1 1 d . . . . .
C30 C 0.6787(4) 0.5114(2) 1.0980(2) 0.1008(18) Uani 1 1 d . . . . .
H30 H 0.676331 0.521836 1.131973 0.121 Uiso 1 1 calc R . . . .
F11 F 1.3109(5) 0.41290(17) 0.7168(3) 0.231(3) Uani 1 1 d . . . . .
C19 C 0.4369(5) 0.3699(2) 1.0287(3) 0.120(2) Uani 1 1 d . . . . .
H19 H 0.382750 0.385270 1.034130 0.144 Uiso 1 1 calc R . . . .
C44 C 0.5416(3) 0.33488(15) 0.55789(18) 0.0801(12) Uani 1 1 d . . . . .
H44A H 0.572170 0.308428 0.565656 0.120 Uiso 1 1 calc GR . . . .
H44B H 0.472182 0.331282 0.544337 0.120 Uiso 1 1 calc GR . . . .
H44C H 0.550887 0.351099 0.590199 0.120 Uiso 1 1 calc GR . . . .
F12 F 1.2493(3) 0.35879(14) 0.7524(3) 0.191(2) Uani 1 1 d . . . . .
C36 C 0.7538(5) 0.56924(16) 0.8338(2) 0.1031(17) Uani 1 1 d . . . . .
H36 H 0.767294 0.592330 0.814682 0.124 Uiso 1 1 calc R . . . .
C98 C 0.4053(5) 0.22585(19) 0.6794(3) 0.134(2) Uani 1 1 d . . . . .
H98A H 0.405160 0.231291 0.642127 0.200 Uiso 1 1 calc GR . . . .
H98B H 0.347979 0.209896 0.682569 0.200 Uiso 1 1 calc GR . . . .
H98C H 0.463795 0.210758 0.694708 0.200 Uiso 1 1 calc GR . . . .
C31 C 0.7167(4) 0.53491(18) 1.0616(2) 0.0943(16) Uani 1 1 d . . . . .
H31 H 0.741211 0.561124 1.071176 0.113 Uiso 1 1 calc R . . . .
C17 C 0.5497(5) 0.3161(2) 1.0549(2) 0.124(2) Uani 1 1 d . . . . .
H17 H 0.573293 0.294821 1.078481 0.149 Uiso 1 1 calc R . . . .
C54 C 1.0284(6) 0.30409(18) 0.4042(3) 0.120(2) Uani 1 1 d . . . . .
H54 H 1.058813 0.294204 0.376947 0.144 Uiso 1 1 calc R . . . .
C55 C 0.9391(6) 0.2898(2) 0.4095(2) 0.123(2) Uani 1 1 d . . . . .
H55 H 0.907846 0.269998 0.385685 0.147 Uiso 1 1 calc R . . . .
C18 C 0.4718(6) 0.3398(2) 1.0628(3) 0.129(2) Uani 1 1 d . . . . .
H18 H 0.442716 0.334794 1.092475 0.155 Uiso 1 1 calc R . . . .
C80 C 0.3826(5) 0.54312(18) 0.7370(2) 0.116(2) Uani 1 1 d . . . . .
H80A H 0.317894 0.555196 0.728439 0.174 Uiso 1 1 calc GR . . . .
H80B H 0.431600 0.564381 0.739192 0.174 Uiso 1 1 calc GR . . . .
H80C H 0.390135 0.529100 0.770951 0.174 Uiso 1 1 calc GR . . . .
C53 C 1.0738(5) 0.33324(18) 0.4393(3) 0.113(2) Uani 1 1 d . . . . .
H53 H 1.135367 0.343414 0.435924 0.136 Uiso 1 1 calc R . . . .
C92 C 1.1607(5) 0.2587(2) 0.7493(3) 0.146(3) Uani 1 1 d . . . . .
H92A H 1.151458 0.265208 0.711677 0.218 Uiso 1 1 calc GR . . . .
H92B H 1.198983 0.233901 0.756374 0.218 Uiso 1 1 calc GR . . . .
H92C H 1.194943 0.280943 0.769954 0.218 Uiso 1 1 calc GR . . . .
F5 F 0.7627(5) 0.19142(16) 0.7538(3) 0.219(3) Uani 1 1 d . . . . .
F8 F 1.3313(5) 0.4045(3) 0.8036(4) 0.320(5) Uani 1 1 d . . . . .
C99 C 0.9827(6) 0.6423(2) 0.7497(3) 0.148(3) Uani 1 1 d . . . . .
H99A H 1.002890 0.670479 0.744752 0.178 Uiso 1 1 calc R . . . .
H99B H 1.038135 0.624491 0.747270 0.178 Uiso 1 1 calc R . . . .


_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 2.084(3) . ?
Ru1 N1 2.062(3) . ?
Ru1 N3 2.092(3) . ?
Ru1 N4 2.099(3) . ?
Ru1 N5 2.109(3) . ?
Ru1 N6 2.115(3) . ?
Fe1 P1 2.2202(10) . ?
Fe1 P2 2.2164(10) . ?
Fe1 C3 2.122(4) . ?
Fe1 C4 2.130(4) . ?
Fe1 C6 2.145(3) . ?
Fe1 C1 1.904(3) . ?
Fe1 C7 2.153(3) . ?
Fe1 C5 2.148(3) . ?
Fe2 P3 2.2120(11) . ?
Fe2 P4 2.2070(10) . ?
Fe2 C2 1.903(3) . ?
Fe2 C39 2.131(4) . ?
Fe2 C43 2.135(4) . ?
Fe2 C40 2.153(4) . ?
Fe2 C41 2.145(4) . ?
Fe2 C42 2.146(4) . ?
P1 C21 1.835(4) . ?
P1 C15 1.835(4) . ?
P1 C13 1.828(4) . ?
P2 C14 1.858(4) . ?
P2 C33 1.831(4) . ?
P2 C27 1.846(4) . ?
P3 C57 1.835(4) . ?
P3 C51 1.847(4) . ?
P3 C49 1.825(4) . ?
P4 C69 1.827(4) . ?
P4 C50 1.859(4) . ?
P4 C63 1.838(4) . ?
P5 F6 1.564(4) . ?
P5 F3 1.535(4) . ?
P5 F1 1.541(4) . ?
P5 F4 1.533(4) . ?
P5 F2 1.530(4) . ?
P5 F5 1.531(5) . ?
P6 F7 1.550(5) . ?
P6 F10 1.561(5) . ?
P6 F9 1.535(5) . ?
P6 F11 1.563(5) . ?
P6 F12 1.568(5) . ?
P6 F8 1.456(5) . ?
N2 C2 1.152(4) . ?
Cl1 C99 1.681(7) . ?
N1 C1 1.163(4) . ?
N3 C79 1.348(4) . ?
N3 C75 1.331(4) . ?
N4 C81 1.341(4) . ?
N4 C85 1.339(4) . ?
N5 C87 1.348(4) . ?
N5 C91 1.328(4) . ?
N6 C93 1.346(4) . ?
N6 C97 1.336(4) . ?
O1 C77 1.340(4) . ?
O1 C80 1.418(6) . ?
O2 C83 1.341(5) . ?
O2 C86 1.435(5) . ?
O4 C95 1.343(5) . ?
O4 C98 1.409(6) . ?
Cl2 C99 1.660(8) . ?
O3 C89 1.363(5) . ?
O3 C92 1.428(7) . ?
C22 C21 1.384(5) . ?
C22 C23 1.389(5) . ?
C21 C26 1.389(5) . ?
C57 C58 1.381(5) . ?
C57 C62 1.381(5) . ?
C3 C4 1.419(5) . ?
C3 C7 1.415(5) . ?
C3 C8 1.504(6) . ?
C82 C81 1.371(5) . ?
C82 C83 1.377(5) . ?
C90 C89 1.366(6) . ?
C90 C91 1.369(5) . ?
C70 C69 1.381(6) . ?
C70 C71 1.385(6) . ?
C4 C5 1.415(5) . ?
C4 C9 1.493(5) . ?
C94 C95 1.383(5) . ?
C94 C93 1.351(5) . ?
C14 C13 1.520(5) . ?
C79 C78 1.358(5) . ?
C69 C74 1.395(6) . ?
C95 C96 1.397(6) . ?
C75 C76 1.372(5) . ?
C33 C34 1.383(6) . ?
C33 C38 1.390(6) . ?
C89 C88 1.387(6) . ?
C6 C7 1.411(5) . ?
C6 C5 1.429(5) . ?
C6 C11 1.492(5) . ?
C23 C24 1.354(6) . ?
C15 C20 1.376(6) . ?
C15 C16 1.362(6) . ?
C58 C59 1.376(5) . ?
C64 C63 1.383(6) . ?
C64 C65 1.393(6) . ?
C7 C12 1.494(5) . ?
C51 C56 1.379(6) . ?
C51 C52 1.370(6) . ?
C76 C77 1.380(5) . ?
C50 C49 1.514(5) . ?
C39 C43 1.420(5) . ?
C39 C40 1.408(6) . ?
C39 C44 1.503(5) . ?
C88 C87 1.366(5) . ?
C96 C97 1.361(5) . ?
C43 C42 1.415(5) . ?
C43 C48 1.511(6) . ?
C63 C68 1.400(5) . ?
C5 C10 1.498(5) . ?
C34 C35 1.375(6) . ?
C26 C25 1.377(6) . ?
C40 C41 1.429(5) . ?
C40 C45 1.496(6) . ?
C62 C61 1.385(6) . ?
C84 C83 1.391(6) . ?
C84 C85 1.368(6) . ?
C27 C28 1.389(6) . ?
C27 C32 1.385(6) . ?
C59 C60 1.355(6) . ?
C78 C77 1.379(5) . ?
C24 C25 1.366(6) . ?
C61 C60 1.373(7) . ?
C41 C42 1.409(6) . ?
C41 C46 1.506(6) . ?
C68 C67 1.394(6) . ?
C42 C47 1.500(6) . ?
C20 C19 1.376(7) . ?
C56 C55 1.361(7) . ?
C38 C37 1.373(6) . ?
C65 C66 1.376(7) . ?
C28 C29 1.397(6) . ?
C52 C53 1.400(7) . ?
C32 C31 1.406(6) . ?
C29 C30 1.354(8) . ?
C35 C36 1.359(7) . ?
C16 C17 1.394(7) . ?
C66 C67 1.357(7) . ?
C74 C73 1.369(6) . ?
C37 C36 1.378(7) . ?
C71 C72 1.372(8) . ?
C72 C73 1.368(8) . ?
C30 C31 1.375(8) . ?
C19 C18 1.331(9) . ?
C17 C18 1.365(9) . ?
C54 C55 1.345(9) . ?
C54 C53 1.365(9) . ?

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 N3 89.97(10) . . ?
N2 Ru1 N4 90.63(10) . . ?
N2 Ru1 N5 89.96(10) . . ?
N2 Ru1 N6 90.60(10) . . ?
N1 Ru1 N2 178.81(11) . . ?
N1 Ru1 N3 89.93(10) . . ?
N1 Ru1 N4 88.19(10) . . ?
N1 Ru1 N5 90.16(10) . . ?
N1 Ru1 N6 90.58(10) . . ?
N3 Ru1 N4 90.02(11) . . ?
N3 Ru1 N5 178.89(11) . . ?
N3 Ru1 N6 87.32(11) . . ?
N4 Ru1 N5 91.09(11) . . ?
N4 Ru1 N6 177.07(10) . . ?
N5 Ru1 N6 91.57(11) . . ?
P2 Fe1 P1 84.97(4) . . ?
C3 Fe1 P1 161.87(12) . . ?
C3 Fe1 P2 112.59(12) . . ?
C3 Fe1 C4 39.00(15) . . ?
C3 Fe1 C6 64.90(14) . . ?
C3 Fe1 C7 38.65(14) . . ?
C3 Fe1 C5 64.88(15) . . ?
C4 Fe1 P1 123.70(11) . . ?
C4 Fe1 P2 151.31(11) . . ?
C4 Fe1 C6 65.11(14) . . ?
C4 Fe1 C7 64.85(14) . . ?
C4 Fe1 C5 38.64(14) . . ?
C6 Fe1 P1 105.36(11) . . ?
C6 Fe1 P2 111.68(11) . . ?
C6 Fe1 C7 38.34(15) . . ?
C6 Fe1 C5 38.89(14) . . ?
C1 Fe1 P1 87.22(10) . . ?
C1 Fe1 P2 91.87(10) . . ?
C1 Fe1 C3 96.30(14) . . ?
C1 Fe1 C4 88.81(14) . . ?
C1 Fe1 C6 153.87(14) . . ?
C1 Fe1 C7 132.60(15) . . ?
C1 Fe1 C5 117.87(13) . . ?
C7 Fe1 P1 140.10(11) . . ?
C7 Fe1 P2 94.56(11) . . ?
C5 Fe1 P1 97.75(11) . . ?
C5 Fe1 P2 150.19(10) . . ?
C5 Fe1 C7 64.50(14) . . ?
P4 Fe2 P3 84.44(4) . . ?
C2 Fe2 P3 87.46(10) . . ?
C2 Fe2 P4 91.58(10) . . ?
C2 Fe2 C39 89.83(14) . . ?
C2 Fe2 C43 96.22(14) . . ?
C2 Fe2 C40 118.87(14) . . ?
C2 Fe2 C41 154.51(15) . . ?
C2 Fe2 C42 132.18(15) . . ?
C39 Fe2 P3 123.95(12) . . ?
C39 Fe2 P4 151.61(12) . . ?
C39 Fe2 C43 38.90(15) . . ?
C39 Fe2 C40 38.37(15) . . ?
C39 Fe2 C41 64.69(15) . . ?
C39 Fe2 C42 64.47(15) . . ?
C43 Fe2 P3 162.12(11) . . ?
C43 Fe2 P4 112.86(11) . . ?
C43 Fe2 C40 64.88(15) . . ?
C43 Fe2 C41 64.89(16) . . ?
C43 Fe2 C42 38.59(15) . . ?
C40 Fe2 P3 98.01(12) . . ?
C40 Fe2 P4 149.49(11) . . ?
C41 Fe2 P3 105.61(12) . . ?
C41 Fe2 P4 111.10(11) . . ?
C41 Fe2 C40 38.84(15) . . ?
C41 Fe2 C42 38.34(16) . . ?
C42 Fe2 P3 140.32(12) . . ?
C42 Fe2 P4 94.41(11) . . ?
C42 Fe2 C40 64.44(16) . . ?
C21 P1 Fe1 120.86(12) . . ?
C15 P1 Fe1 123.43(13) . . ?
C15 P1 C21 98.93(17) . . ?
C13 P1 Fe1 105.29(13) . . ?
C13 P1 C21 102.75(17) . . ?
C13 P1 C15 102.62(18) . . ?
C14 P2 Fe1 109.77(12) . . ?
C33 P2 Fe1 122.95(13) . . ?
C33 P2 C14 100.74(18) . . ?
C33 P2 C27 100.12(18) . . ?
C27 P2 Fe1 118.23(13) . . ?
C27 P2 C14 101.88(18) . . ?
C57 P3 Fe2 120.66(13) . . ?
C57 P3 C51 98.40(16) . . ?
C51 P3 Fe2 123.39(14) . . ?
C49 P3 Fe2 105.27(13) . . ?
C49 P3 C57 102.93(17) . . ?
C49 P3 C51 103.47(19) . . ?
C69 P4 Fe2 120.57(14) . . ?
C69 P4 C50 102.54(18) . . ?
C69 P4 C63 100.49(17) . . ?
C50 P4 Fe2 110.28(12) . . ?
C63 P4 Fe2 118.48(13) . . ?
C63 P4 C50 101.85(18) . . ?
F3 P5 F6 87.8(3) . . ?
F3 P5 F1 91.5(3) . . ?
F1 P5 F6 179.2(3) . . ?
F4 P5 F6 89.3(3) . . ?
F4 P5 F3 90.3(3) . . ?
F4 P5 F1 90.3(3) . . ?
F2 P5 F6 88.7(3) . . ?
F2 P5 F3 89.3(4) . . ?
F2 P5 F1 91.7(3) . . ?
F2 P5 F4 178.0(3) . . ?
F2 P5 F5 92.3(4) . . ?
F5 P5 F6 91.4(3) . . ?
F5 P5 F3 178.2(4) . . ?
F5 P5 F1 89.4(3) . . ?
F5 P5 F4 88.1(4) . . ?
F7 P6 F10 86.8(3) . . ?
F7 P6 F11 89.6(3) . . ?
F7 P6 F12 175.8(3) . . ?
F10 P6 F11 88.9(4) . . ?
F10 P6 F12 89.0(3) . . ?
F9 P6 F7 91.3(3) . . ?
F9 P6 F10 85.8(4) . . ?
F9 P6 F11 174.6(4) . . ?
F9 P6 F12 88.7(3) . . ?
F11 P6 F12 90.0(3) . . ?
F8 P6 F7 93.9(4) . . ?
F8 P6 F10 178.6(6) . . ?
F8 P6 F9 93.0(6) . . ?
F8 P6 F11 92.3(5) . . ?
F8 P6 F12 90.3(4) . . ?
C2 N2 Ru1 178.4(3) . . ?
C1 N1 Ru1 177.2(3) . . ?
C79 N3 Ru1 121.1(2) . . ?
C75 N3 Ru1 122.7(2) . . ?
C75 N3 C79 115.8(3) . . ?
C81 N4 Ru1 122.8(2) . . ?
C85 N4 Ru1 121.6(2) . . ?
C85 N4 C81 115.5(3) . . ?
C87 N5 Ru1 121.7(2) . . ?
C91 N5 Ru1 122.9(2) . . ?
C91 N5 C87 115.5(3) . . ?
C93 N6 Ru1 121.6(2) . . ?
C97 N6 Ru1 123.0(2) . . ?
C97 N6 C93 115.4(3) . . ?
C77 O1 C80 118.1(4) . . ?
C83 O2 C86 117.8(3) . . ?
C95 O4 C98 118.6(4) . . ?
C89 O3 C92 117.3(4) . . ?
C21 C22 C23 120.3(4) . . ?
C22 C21 P1 120.9(3) . . ?
C22 C21 C26 118.5(4) . . ?
C26 C21 P1 120.6(3) . . ?
C58 C57 P3 120.5(3) . . ?
C58 C57 C62 118.2(4) . . ?
C62 C57 P3 121.3(3) . . ?
C4 C3 Fe1 70.8(2) . . ?
C4 C3 C8 124.3(4) . . ?
C7 C3 Fe1 71.8(2) . . ?
C7 C3 C4 108.2(3) . . ?
C7 C3 C8 125.9(4) . . ?
C8 C3 Fe1 134.5(3) . . ?
C81 C82 C83 118.8(4) . . ?
C89 C90 C91 118.6(4) . . ?
C69 C70 C71 120.0(5) . . ?
C3 C4 Fe1 70.2(2) . . ?
C3 C4 C9 125.6(4) . . ?
C5 C4 Fe1 71.4(2) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 C9 125.9(4) . . ?
C9 C4 Fe1 130.8(3) . . ?
C93 C94 C95 119.9(4) . . ?
C13 C14 P2 110.9(2) . . ?
N2 C2 Fe2 177.9(3) . . ?
N3 C79 C78 123.8(3) . . ?
C70 C69 P4 119.9(3) . . ?
C70 C69 C74 118.9(4) . . ?
C74 C69 P4 121.2(3) . . ?
O4 C95 C94 117.5(4) . . ?
O4 C95 C96 125.7(4) . . ?
C94 C95 C96 116.8(4) . . ?
N3 C75 C76 123.9(3) . . ?
C34 C33 P2 121.1(3) . . ?
C34 C33 C38 118.2(4) . . ?
C38 C33 P2 120.7(3) . . ?
O3 C89 C90 125.6(5) . . ?
O3 C89 C88 116.2(4) . . ?
C90 C89 C88 118.2(4) . . ?
C7 C6 Fe1 71.1(2) . . ?
C7 C6 C5 107.8(3) . . ?
C7 C6 C11 125.2(4) . . ?
C5 C6 Fe1 70.65(19) . . ?
C5 C6 C11 125.7(4) . . ?
C11 C6 Fe1 134.2(3) . . ?
C24 C23 C22 120.4(4) . . ?
C20 C15 P1 123.6(3) . . ?
C16 C15 P1 119.8(3) . . ?
C16 C15 C20 116.5(4) . . ?
N1 C1 Fe1 176.4(3) . . ?
C59 C58 C57 121.0(4) . . ?
C63 C64 C65 121.3(4) . . ?
C3 C7 Fe1 69.5(2) . . ?
C3 C7 C12 124.2(4) . . ?
C6 C7 Fe1 70.5(2) . . ?
C6 C7 C3 108.2(3) . . ?
C6 C7 C12 126.7(4) . . ?
C12 C7 Fe1 133.5(3) . . ?
C56 C51 P3 119.1(3) . . ?
C52 C51 P3 123.8(4) . . ?
C52 C51 C56 116.9(4) . . ?
C75 C76 C77 119.4(4) . . ?
N6 C93 C94 124.3(3) . . ?
C49 C50 P4 110.1(3) . . ?
C43 C39 Fe2 70.7(2) . . ?
C43 C39 C44 125.2(4) . . ?
C40 C39 Fe2 71.7(2) . . ?
C40 C39 C43 108.9(3) . . ?
C40 C39 C44 125.3(4) . . ?
C44 C39 Fe2 130.6(3) . . ?
N4 C81 C82 124.9(3) . . ?
C87 C88 C89 119.1(4) . . ?
C97 C96 C95 119.0(4) . . ?
C39 C43 Fe2 70.4(2) . . ?
C39 C43 C48 125.3(4) . . ?
C42 C43 Fe2 71.1(2) . . ?
C42 C43 C39 107.1(3) . . ?
C42 C43 C48 126.1(4) . . ?
C48 C43 Fe2 134.8(3) . . ?
C64 C63 P4 118.5(3) . . ?
C64 C63 C68 118.0(4) . . ?
C68 C63 P4 123.4(3) . . ?
C4 C5 Fe1 70.0(2) . . ?
C4 C5 C6 107.9(3) . . ?
C4 C5 C10 125.2(3) . . ?
C6 C5 Fe1 70.5(2) . . ?
C6 C5 C10 125.8(4) . . ?
C10 C5 Fe1 134.5(3) . . ?
C35 C34 C33 120.3(4) . . ?
C25 C26 C21 119.9(4) . . ?
C39 C40 Fe2 69.9(2) . . ?
C39 C40 C41 107.5(4) . . ?
C39 C40 C45 125.0(4) . . ?
C41 C40 Fe2 70.2(2) . . ?
C41 C40 C45 126.3(4) . . ?
C45 C40 Fe2 135.2(3) . . ?
C57 C62 C61 120.4(4) . . ?
C14 C13 P1 110.1(2) . . ?
C85 C84 C83 119.9(4) . . ?
O2 C83 C82 126.1(4) . . ?
O2 C83 C84 116.6(4) . . ?
C82 C83 C84 117.2(4) . . ?
C28 C27 P2 117.5(3) . . ?
C32 C27 P2 123.8(3) . . ?
C32 C27 C28 118.5(4) . . ?
C60 C59 C58 120.5(4) . . ?
C79 C78 C77 119.7(3) . . ?
N5 C87 C88 123.6(4) . . ?
C23 C24 C25 119.9(4) . . ?
C60 C61 C62 120.2(4) . . ?
C59 C60 C61 119.8(4) . . ?
C40 C41 Fe2 70.9(2) . . ?
C40 C41 C46 126.5(4) . . ?
C42 C41 Fe2 70.9(2) . . ?
C42 C41 C40 107.7(4) . . ?
C42 C41 C46 124.2(4) . . ?
C46 C41 Fe2 134.7(3) . . ?
N5 C91 C90 125.1(4) . . ?
C67 C68 C63 120.3(4) . . ?
C43 C42 Fe2 70.3(2) . . ?
C43 C42 C47 124.0(4) . . ?
C41 C42 Fe2 70.8(2) . . ?
C41 C42 C43 108.8(4) . . ?
C41 C42 C47 126.4(4) . . ?
C47 C42 Fe2 132.9(3) . . ?
N4 C85 C84 123.6(4) . . ?
N6 C97 C96 124.6(4) . . ?
C24 C25 C26 121.0(4) . . ?
C50 C49 P3 110.4(3) . . ?
C15 C20 C19 121.8(5) . . ?
C55 C56 C51 122.1(5) . . ?
O1 C77 C76 125.9(4) . . ?
O1 C77 C78 116.8(4) . . ?
C78 C77 C76 117.3(3) . . ?
C37 C38 C33 121.2(5) . . ?
C66 C65 C64 119.3(5) . . ?
C27 C28 C29 120.3(5) . . ?
C51 C52 C53 120.6(5) . . ?
C27 C32 C31 120.3(5) . . ?
C30 C29 C28 121.0(6) . . ?
C36 C35 C34 120.9(5) . . ?
C15 C16 C17 122.3(5) . . ?
C67 C66 C65 120.7(4) . . ?
C66 C67 C68 120.4(5) . . ?
C73 C74 C69 120.6(5) . . ?
C38 C37 C36 119.4(5) . . ?
C72 C71 C70 120.1(5) . . ?
C73 C72 C71 120.3(5) . . ?
C72 C73 C74 120.0(5) . . ?
C29 C30 C31 119.7(5) . . ?
C18 C19 C20 120.0(6) . . ?
C35 C36 C37 120.0(5) . . ?
C30 C31 C32 120.2(5) . . ?
C18 C17 C16 118.3(6) . . ?
C55 C54 C53 119.2(5) . . ?
C54 C55 C56 120.9(6) . . ?
C19 C18 C17 121.0(5) . . ?
C54 C53 C52 120.1(6) . . ?
Cl2 C99 Cl1 113.5(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 N3 C79 C78 173.2(3) . . . . ?
Ru1 N3 C75 C76 -172.4(3) . . . . ?
Ru1 N4 C81 C82 -174.3(3) . . . . ?
Ru1 N4 C85 C84 173.8(3) . . . . ?
Ru1 N5 C87 C88 178.7(3) . . . . ?
Ru1 N5 C91 C90 179.5(3) . . . . ?
Ru1 N6 C93 C94 179.2(3) . . . . ?
Ru1 N6 C97 C96 179.5(3) . . . . ?
Fe1 P1 C21 C22 -1.1(4) . . . . ?
Fe1 P1 C21 C26 179.8(3) . . . . ?
Fe1 P1 C15 C20 106.2(4) . . . . ?
Fe1 P1 C15 C16 -73.3(4) . . . . ?
Fe1 P1 C13 C14 -47.9(3) . . . . ?
Fe1 P2 C14 C13 -7.8(3) . . . . ?
Fe1 P2 C33 C34 -12.7(4) . . . . ?
Fe1 P2 C33 C38 166.9(3) . . . . ?
Fe1 P2 C27 C28 -55.1(4) . . . . ?
Fe1 P2 C27 C32 120.1(3) . . . . ?
Fe1 C3 C4 C5 -61.8(2) . . . . ?
Fe1 C3 C4 C9 126.6(4) . . . . ?
Fe1 C3 C7 C6 60.2(3) . . . . ?
Fe1 C3 C7 C12 -129.4(4) . . . . ?
Fe1 C4 C5 C6 -60.5(2) . . . . ?
Fe1 C4 C5 C10 131.0(4) . . . . ?
Fe1 C6 C7 C3 -59.5(2) . . . . ?
Fe1 C6 C7 C12 130.4(4) . . . . ?
Fe1 C6 C5 C4 60.2(2) . . . . ?
Fe1 C6 C5 C10 -131.4(4) . . . . ?
Fe2 P3 C57 C58 -2.5(4) . . . . ?
Fe2 P3 C57 C62 176.8(3) . . . . ?
Fe2 P3 C51 C56 -67.6(4) . . . . ?
Fe2 P3 C51 C52 116.8(4) . . . . ?
Fe2 P3 C49 C50 -48.6(3) . . . . ?
Fe2 P4 C69 C70 -11.6(4) . . . . ?
Fe2 P4 C69 C74 170.7(3) . . . . ?
Fe2 P4 C50 C49 -6.3(3) . . . . ?
Fe2 P4 C63 C64 -56.7(4) . . . . ?
Fe2 P4 C63 C68 118.4(3) . . . . ?
Fe2 C39 C43 C42 62.0(3) . . . . ?
Fe2 C39 C43 C48 -131.6(4) . . . . ?
Fe2 C39 C40 C41 -60.5(3) . . . . ?
Fe2 C39 C40 C45 131.8(4) . . . . ?
Fe2 C43 C42 C41 60.6(3) . . . . ?
Fe2 C43 C42 C47 -129.1(4) . . . . ?
Fe2 C40 C41 C42 -61.7(3) . . . . ?
Fe2 C40 C41 C46 132.1(4) . . . . ?
Fe2 C41 C42 C43 -60.3(3) . . . . ?
Fe2 C41 C42 C47 129.7(4) . . . . ?
P1 C21 C26 C25 179.7(3) . . . . ?
P1 C15 C20 C19 -177.4(5) . . . . ?
P1 C15 C16 C17 176.8(5) . . . . ?
P2 C14 C13 P1 35.0(3) . . . . ?
P2 C33 C34 C35 -180.0(4) . . . . ?
P2 C33 C38 C37 -180.0(4) . . . . ?
P2 C27 C28 C29 176.6(3) . . . . ?
P2 C27 C32 C31 -175.5(3) . . . . ?
P3 C57 C58 C59 179.4(3) . . . . ?
P3 C57 C62 C61 -179.7(3) . . . . ?
P3 C51 C56 C55 -178.7(5) . . . . ?
P3 C51 C52 C53 178.8(4) . . . . ?
P4 C69 C74 C73 175.8(3) . . . . ?
P4 C50 C49 P3 34.3(3) . . . . ?
P4 C63 C68 C67 -176.1(3) . . . . ?
N3 C79 C78 C77 -0.8(6) . . . . ?
N3 C75 C76 C77 -0.8(7) . . . . ?
O4 C95 C96 C97 -179.1(4) . . . . ?
O3 C89 C88 C87 178.3(4) . . . . ?
C22 C21 C26 C25 0.6(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C21 P1 C15 C20 -117.2(4) . . . . ?
C21 P1 C15 C16 63.2(4) . . . . ?
C21 P1 C13 C14 -175.3(3) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C21 C26 C25 C24 0.5(7) . . . . ?
C57 P3 C51 C56 68.0(4) . . . . ?
C57 P3 C51 C52 -107.6(4) . . . . ?
C57 P3 C49 C50 -175.8(3) . . . . ?
C57 C58 C59 C60 0.5(7) . . . . ?
C57 C62 C61 C60 0.1(7) . . . . ?
C3 C4 C5 Fe1 61.1(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C3 C4 C5 C10 -167.9(3) . . . . ?
C90 C89 C88 C87 -2.4(6) . . . . ?
C70 C69 C74 C73 -1.9(6) . . . . ?
C70 C71 C72 C73 -3.0(8) . . . . ?
C4 C3 C7 Fe1 -61.8(2) . . . . ?
C4 C3 C7 C6 -1.6(4) . . . . ?
C4 C3 C7 C12 168.8(3) . . . . ?
C94 C95 C96 C97 -0.8(6) . . . . ?
C14 P2 C33 C34 -134.9(3) . . . . ?
C14 P2 C33 C38 44.7(4) . . . . ?
C14 P2 C27 C28 65.2(4) . . . . ?
C14 P2 C27 C32 -119.6(4) . . . . ?
C79 N3 C75 C76 1.7(6) . . . . ?
C79 C78 C77 O1 -177.9(4) . . . . ?
C79 C78 C77 C76 1.7(6) . . . . ?
C69 P4 C50 C49 123.4(3) . . . . ?
C69 P4 C63 C64 169.8(3) . . . . ?
C69 P4 C63 C68 -15.1(4) . . . . ?
C69 C70 C71 C72 1.1(7) . . . . ?
C69 C74 C73 C72 0.1(7) . . . . ?
C95 C94 C93 N6 0.8(6) . . . . ?
C95 C96 C97 N6 1.8(6) . . . . ?
C75 N3 C79 C78 -1.0(6) . . . . ?
C75 C76 C77 O1 178.6(4) . . . . ?
C75 C76 C77 C78 -1.0(6) . . . . ?
C33 P2 C14 C13 123.3(3) . . . . ?
C33 P2 C27 C28 168.6(3) . . . . ?
C33 P2 C27 C32 -16.2(4) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C33 C38 C37 C36 -0.4(8) . . . . ?
C89 C90 C91 N5 0.8(6) . . . . ?
C89 C88 C87 N5 2.7(6) . . . . ?
C23 C22 C21 P1 179.5(3) . . . . ?
C23 C22 C21 C26 -1.4(5) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C15 P1 C21 C22 -139.1(3) . . . . ?
C15 P1 C21 C26 41.8(3) . . . . ?
C15 P1 C13 C14 82.4(3) . . . . ?
C15 C20 C19 C18 0.0(11) . . . . ?
C15 C16 C17 C18 1.2(10) . . . . ?
C58 C57 C62 C61 -0.5(6) . . . . ?
C58 C59 C60 C61 -0.9(7) . . . . ?
C64 C63 C68 C67 -1.0(6) . . . . ?
C64 C65 C66 C67 -1.2(8) . . . . ?
C7 C3 C4 Fe1 62.5(2) . . . . ?
C7 C3 C4 C5 0.6(4) . . . . ?
C7 C3 C4 C9 -170.9(3) . . . . ?
C7 C6 C5 Fe1 -61.8(2) . . . . ?
C7 C6 C5 C4 -1.6(4) . . . . ?
C7 C6 C5 C10 166.8(4) . . . . ?
C51 P3 C57 C58 -139.7(3) . . . . ?
C51 P3 C57 C62 39.5(4) . . . . ?
C51 P3 C49 C50 82.1(3) . . . . ?
C51 C56 C55 C54 1.3(10) . . . . ?
C51 C52 C53 C54 -1.9(9) . . . . ?
C93 N6 C97 C96 -1.5(5) . . . . ?
C93 C94 C95 O4 178.1(4) . . . . ?
C93 C94 C95 C96 -0.4(6) . . . . ?
C50 P4 C69 C70 -134.6(3) . . . . ?
C50 P4 C69 C74 47.8(4) . . . . ?
C50 P4 C63 C64 64.4(4) . . . . ?
C50 P4 C63 C68 -120.5(4) . . . . ?
C39 C43 C42 Fe2 -61.5(2) . . . . ?
C39 C43 C42 C41 -0.9(4) . . . . ?
C39 C43 C42 C47 169.4(4) . . . . ?
C39 C40 C41 Fe2 60.3(3) . . . . ?
C39 C40 C41 C42 -1.3(4) . . . . ?
C39 C40 C41 C46 -167.6(4) . . . . ?
C81 N4 C85 C84 -2.4(6) . . . . ?
C81 C82 C83 O2 177.4(4) . . . . ?
C81 C82 C83 C84 -1.1(6) . . . . ?
C43 C39 C40 Fe2 61.3(3) . . . . ?
C43 C39 C40 C41 0.8(4) . . . . ?
C43 C39 C40 C45 -166.9(4) . . . . ?
C63 P4 C69 C70 120.6(3) . . . . ?
C63 P4 C69 C74 -57.0(4) . . . . ?
C63 P4 C50 C49 -132.9(3) . . . . ?
C63 C64 C65 C66 0.1(7) . . . . ?
C63 C68 C67 C66 -0.1(7) . . . . ?
C5 C6 C7 Fe1 61.5(2) . . . . ?
C5 C6 C7 C3 2.0(4) . . . . ?
C5 C6 C7 C12 -168.1(4) . . . . ?
C34 C33 C38 C37 -0.3(6) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
C40 C39 C43 Fe2 -61.9(3) . . . . ?
C40 C39 C43 C42 0.1(4) . . . . ?
C40 C39 C43 C48 166.6(4) . . . . ?
C40 C41 C42 Fe2 61.7(3) . . . . ?
C40 C41 C42 C43 1.4(4) . . . . ?
C40 C41 C42 C47 -168.6(4) . . . . ?
C62 C57 C58 C59 0.1(6) . . . . ?
C62 C61 C60 C59 0.6(7) . . . . ?
C13 P1 C21 C22 115.7(3) . . . . ?
C13 P1 C21 C26 -63.4(3) . . . . ?
C13 P1 C15 C20 -11.9(4) . . . . ?
C13 P1 C15 C16 168.5(4) . . . . ?
C83 C82 C81 N4 -0.2(6) . . . . ?
C83 C84 C85 N4 1.2(7) . . . . ?
C27 P2 C14 C13 -133.9(3) . . . . ?
C27 P2 C33 C34 120.8(3) . . . . ?
C27 P2 C33 C38 -59.6(4) . . . . ?
C27 C28 C29 C30 -0.7(7) . . . . ?
C27 C32 C31 C30 -0.8(7) . . . . ?
C9 C4 C5 Fe1 -127.4(4) . . . . ?
C9 C4 C5 C6 172.1(3) . . . . ?
C9 C4 C5 C10 3.6(6) . . . . ?
C87 N5 C91 C90 -0.7(5) . . . . ?
C91 N5 C87 C88 -1.1(5) . . . . ?
C91 C90 C89 O3 180.0(4) . . . . ?
C91 C90 C89 C88 0.7(6) . . . . ?
C85 N4 C81 C82 1.9(5) . . . . ?
C85 C84 C83 O2 -178.0(4) . . . . ?
C85 C84 C83 C82 0.6(6) . . . . ?
C97 N6 C93 C94 0.2(5) . . . . ?
C11 C6 C7 Fe1 -131.4(4) . . . . ?
C11 C6 C7 C3 169.1(4) . . . . ?
C11 C6 C7 C12 -1.0(6) . . . . ?
C11 C6 C5 Fe1 131.1(4) . . . . ?
C11 C6 C5 C4 -168.6(4) . . . . ?
C11 C6 C5 C10 -0.2(6) . . . . ?
C49 P3 C57 C58 114.3(3) . . . . ?
C49 P3 C57 C62 -66.4(4) . . . . ?
C49 P3 C51 C56 173.6(4) . . . . ?
C49 P3 C51 C52 -2.1(4) . . . . ?
C8 C3 C4 Fe1 -131.4(4) . . . . ?
C8 C3 C4 C5 166.8(4) . . . . ?
C8 C3 C4 C9 -4.8(6) . . . . ?
C8 C3 C7 Fe1 132.3(4) . . . . ?
C8 C3 C7 C6 -167.5(4) . . . . ?
C8 C3 C7 C12 2.9(6) . . . . ?
C20 C15 C16 C17 -2.7(8) . . . . ?
C20 C19 C18 C17 -1.6(12) . . . . ?
C56 C51 C52 C53 3.1(7) . . . . ?
C38 C33 C34 C35 0.4(6) . . . . ?
C38 C37 C36 C35 1.1(8) . . . . ?
C65 C64 C63 P4 176.4(4) . . . . ?
C65 C64 C63 C68 1.0(6) . . . . ?
C65 C66 C67 C68 1.2(7) . . . . ?
C28 C27 C32 C31 -0.4(6) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C52 C51 C56 C55 -2.8(8) . . . . ?
C32 C27 C28 C29 1.1(6) . . . . ?
C29 C30 C31 C32 1.2(8) . . . . ?
C45 C40 C41 Fe2 -132.2(4) . . . . ?
C45 C40 C41 C42 166.1(4) . . . . ?
C45 C40 C41 C46 -0.1(7) . . . . ?
C16 C15 C20 C19 2.1(8) . . . . ?
C16 C17 C18 C19 1.0(12) . . . . ?
C46 C41 C42 Fe2 -131.7(4) . . . . ?
C46 C41 C42 C43 168.0(4) . . . . ?
C46 C41 C42 C47 -2.0(7) . . . . ?
C71 C70 C69 P4 -176.5(3) . . . . ?
C71 C70 C69 C74 1.2(6) . . . . ?
C71 C72 C73 C74 2.4(8) . . . . ?
C48 C43 C42 Fe2 132.2(4) . . . . ?
C48 C43 C42 C41 -167.2(4) . . . . ?
C48 C43 C42 C47 3.1(6) . . . . ?
C86 O2 C83 C82 -1.0(6) . . . . ?
C86 O2 C83 C84 177.5(4) . . . . ?
C44 C39 C43 Fe2 126.7(4) . . . . ?
C44 C39 C43 C42 -171.3(4) . . . . ?
C44 C39 C43 C48 -4.9(6) . . . . ?
C44 C39 C40 Fe2 -127.3(4) . . . . ?
C44 C39 C40 C41 172.2(4) . . . . ?
C44 C39 C40 C45 4.5(6) . . . . ?
C98 O4 C95 C94 -180.0(5) . . . . ?
C98 O4 C95 C96 -1.6(7) . . . . ?
C55 C54 C53 C52 0.3(10) . . . . ?
C80 O1 C77 C76 -5.7(7) . . . . ?
C80 O1 C77 C78 174.0(5) . . . . ?
C53 C54 C55 C56 0.0(11) . . . . ?
C92 O3 C89 C90 4.3(7) . . . . ?
C92 O3 C89 C88 -176.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.270 0.250 0.304 1086.9 247.0 ?
2 -0.270 0.750 0.156 1086.9 250.7 ?

_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 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.551
####################################################################### 
# 
# 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_tr133b0622_auto
_database_code_depnum_ccdc_archive 'CCDC 2277952'
loop_
_audit_author_name
_audit_author_address
'Chen ZENG'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H86 Fe2 N6 O4 P4 Ru, 3(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C96 H98 B3 F12 Fe2 N10 O4 P4 Ru'
_chemical_formula_weight         2052.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         ' Ru C H N O P F B Fe'
_chemical_oxdiff_usercomment     ' Ru C H N O P F B Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0773 2.5627 '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                   15.4029(2)
_cell_length_b                   36.5766(4)
_cell_length_c                   17.9000(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.3240(10)
_cell_angle_gamma                90
_cell_volume                     9573.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36824
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      59.9250
_cell_measurement_theta_min      2.4840
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4220
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.160
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_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 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     71.00 105.00   0.50    0.08    --   76.11-125.00 -30.00   68
  2  ω     37.00  63.00   0.50    0.08    --   76.11 -92.00 -95.00   52
  3  ω     -1.00  70.00   0.50    0.08    --   76.11 -38.00 -90.00  142
  4  ω     85.00 149.00   0.50    0.08    --   76.11  92.00  17.00  128
  5  ω     -6.00  21.00   0.50    0.05    --   -0.94  92.00  17.00   54
  6  ω    -33.00  -7.00   0.50    0.05    --   -0.94  92.00  17.00   52
  7  ω    -71.00  -2.00   0.50    0.08    --  -77.99  38.00-180.00  138
  8  ω   -104.00 -27.00   0.50    0.08    --  -77.99  92.00  17.00  154
  9  ω    -22.00  70.00   0.50    0.05    --   -0.94  57.00 120.00  184
 10  ω      7.00  32.00   0.50    0.05    --   -0.94 -99.00-180.00   50
 11  ω    -17.00  13.00   0.50    0.05    --   -0.94 -92.00 -95.00   60
 12  ω   -155.00 -61.00   0.50    0.08    --  -77.99 -38.00 -60.00  188
 13  ω   -152.00 -88.00   0.50    0.08    --  -77.99 -99.00-120.00  128
 14  ω   -124.00 -79.00   0.50    0.08    --  -77.99-125.00-120.00   90
 15  ω   -118.00 -84.00   0.50    0.08    --  -77.99 -92.00 -95.00   68
 16  ω   -139.00-114.00   0.50    0.08    --  -77.99 -99.00  30.00   50
 17  ω   -138.00-105.00   0.50    0.08    --  -77.99 -99.00  60.00   66
 18  ω   -148.00-103.00   0.50    0.08    --  -77.99-125.00 150.00   90
;
_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      -0.0635209000
_diffrn_orient_matrix_UB_12      0.0261368000
_diffrn_orient_matrix_UB_13      -0.0247187000
_diffrn_orient_matrix_UB_21      -0.0462269000
_diffrn_orient_matrix_UB_22      -0.0212433000
_diffrn_orient_matrix_UB_23      -0.0602294000
_diffrn_orient_matrix_UB_31      -0.0471338000
_diffrn_orient_matrix_UB_32      -0.0143735000
_diffrn_orient_matrix_UB_33      0.0443326000
_diffrn_oxdiff_digest_frames     
;
01cb96d9b270a64a8e478b788b463ad3da01762e17c
;
_diffrn_oxdiff_digest_hkl        
;
01b22407d002f456b13907bb3556b4522596a4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\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                17663
_reflns_number_total             21201
_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.
 
 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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         21201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.027
_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)+(0.1067P)²+12.7092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1731
_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 Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C40(H40A,H40B), C8(H8A,H8B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C33(H33), C15(H15), C52(H52), C29(H29), C77(H77), C72(H72),
 C42(H42), C35(H35), C74(H74), C65(H65), C36(H36), C86(H86), C71(H71), C75(H75),
  C84(H84), C48(H48), C23(H23), C24(H24), C5(H5), C87(H87), C69(H69), C37(H37),
 C46(H46), C83(H83), C43(H43), C27(H27), C11(H11), C68(H68), C44(H44), C78(H78),
  C17(H17), C45(H45), C6(H6), C49(H49), C66(H66), C81(H81), C60(H60), C30(H30),
 C80(H80), C54(H54), C38(H38), C51(H51), C3(H3), C25(H25), C21(H21), C61(H61),
 C7(H7), C50(H50), C4(H4), C14(H14), C26(H26), C63(H63), C20(H20), C64(H64),
 C55(H55), C19(H19), C31(H31), C62(H62), C58(H58), C32(H32), C18(H18), C12(H12),
  C13(H13), C56(H56), C57(H57)
2.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C88(H88A,H88B,H88C), C82(H82A,H82B,H82C), C70(H70A,H70B,
 H70C), C90(H90A,H90B,H90C), C96(H96A,H96B,H96C), C92(H92A,H92B,H92C), C94(H94A,
 H94B,H94C)
;
_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 0.22845(2) 0.65832(2) 0.30721(2) 0.01543(8) Uani 1 1 d . . . . .
Fe1 Fe 0.35740(3) 0.69093(2) 0.59096(3) 0.01442(11) Uani 1 1 d . . . . .
Fe2 Fe 0.06295(3) 0.64038(2) 0.02092(3) 0.01399(11) Uani 1 1 d . . . . .
P1 P 0.39130(6) 0.63349(2) 0.62161(5) 0.01494(17) Uani 1 1 d . . . . .
P3 P 0.18570(6) 0.61594(2) 0.00293(5) 0.01602(17) Uani 1 1 d . . . . .
P4 P 0.02066(6) 0.58367(2) 0.02804(5) 0.01726(18) Uani 1 1 d . . . . .
P2 P 0.23039(6) 0.68016(2) 0.61907(5) 0.01612(17) Uani 1 1 d . . . . .
F008 F -0.19097(16) 0.67034(7) 0.10551(15) 0.0356(6) Uani 1 1 d . . . . .
F009 F 0.59360(19) 0.72951(7) 0.44551(15) 0.0421(6) Uani 1 1 d . . . . .
F00A F 0.7279(2) 0.74028(8) 0.54054(15) 0.0517(8) Uani 1 1 d . . . . .
O2 O -0.16232(18) 0.66675(8) 0.33449(16) 0.0276(6) Uani 1 1 d . . . . .
N1 N 0.2819(2) 0.66722(8) 0.42236(16) 0.0177(6) Uani 1 1 d . . . . .
N2 N 0.1699(2) 0.64979(8) 0.19218(17) 0.0182(6) Uani 1 1 d . . . . .
O1 O 0.1814(2) 0.49414(8) 0.37168(17) 0.0364(7) Uani 1 1 d . . . . .
O3 O 0.2522(2) 0.82721(8) 0.27263(17) 0.0353(7) Uani 1 1 d . . . . .
N3 N 0.22176(19) 0.60261(8) 0.32694(16) 0.0179(6) Uani 1 1 d . . . . .
N6 N 0.3571(2) 0.65165(8) 0.29505(16) 0.0196(6) Uani 1 1 d . . . . .
O4 O 0.61578(19) 0.63689(8) 0.27584(19) 0.0355(7) Uani 1 1 d . . . . .
N5 N 0.2327(2) 0.71467(8) 0.28980(16) 0.0185(6) Uani 1 1 d . . . . .
F00K F 0.6450(2) 0.69082(9) 0.54757(19) 0.0599(9) Uani 1 1 d . . . . .
F00L F 0.3048(2) 0.48304(9) 0.73793(18) 0.0584(8) Uani 1 1 d . . . . .
N4 N 0.0994(2) 0.66330(8) 0.31825(17) 0.0204(6) Uani 1 1 d . . . . .
F00N F -0.3022(3) 0.68529(8) -0.00633(17) 0.0640(10) Uani 1 1 d . . . . .
F00O F 0.7151(2) 0.69424(11) 0.45462(19) 0.0716(11) Uani 1 1 d . . . . .
C1 C 0.3082(2) 0.67581(9) 0.4881(2) 0.0170(7) Uani 1 1 d . . . . .
C10 C 0.4573(2) 0.60822(10) 0.5704(2) 0.0191(7) Uani 1 1 d . . . . .
C2 C 0.1288(2) 0.64451(9) 0.1262(2) 0.0162(6) Uani 1 1 d . . . . .
F00S F -0.2634(3) 0.62743(9) 0.0182(2) 0.0791(12) Uani 1 1 d . . . . .
C22 C 0.2284(2) 0.69549(10) 0.7166(2) 0.0193(7) Uani 1 1 d . . . . .
C9 C 0.2134(2) 0.63051(9) 0.6230(2) 0.0183(7) Uani 1 1 d . . . . .
H9A H 0.220666 0.623206 0.677864 0.022 Uiso 1 1 calc R . . . .
H9B H 0.150376 0.624241 0.590261 0.022 Uiso 1 1 calc R . . . .
C34 C -0.0291(2) 0.68140(9) 0.0308(2) 0.0203(7) Uani 1 1 d . . . . .
H34 H -0.044599 0.686819 0.076944 0.024 Uiso 1 1 calc R . . . .
C33 C 0.1220(3) 0.72980(10) 0.5114(2) 0.0228(7) Uani 1 1 d . . . . .
H33 H 0.178047 0.739834 0.509289 0.027 Uiso 1 1 calc R . . . .
C47 C 0.1803(2) 0.59819(10) -0.0943(2) 0.0201(7) Uani 1 1 d . . . . .
C15 C 0.4983(3) 0.62562(12) 0.5213(2) 0.0267(8) Uani 1 1 d . . . . .
H15 H 0.495278 0.651486 0.516303 0.032 Uiso 1 1 calc R . . . .
C52 C 0.1257(3) 0.61508(11) -0.1625(2) 0.0256(8) Uani 1 1 d . . . . .
H52 H 0.093966 0.636896 -0.158438 0.031 Uiso 1 1 calc R . . . .
C29 C 0.0387(3) 0.68430(11) 0.5586(2) 0.0247(8) Uani 1 1 d . . . . .
H29 H 0.038052 0.662963 0.588693 0.030 Uiso 1 1 calc R . . . .
C41 C 0.2935(2) 0.64115(10) 0.0336(2) 0.0190(7) Uani 1 1 d . . . . .
C28 C 0.1223(2) 0.69870(10) 0.55582(19) 0.0193(7) Uani 1 1 d . . . . .
F013 F 0.3401(3) 0.46956(14) 0.6296(2) 0.0926(15) Uani 1 1 d . . . . .
C77 C 0.2575(2) 0.72962(10) 0.2313(2) 0.0205(7) Uani 1 1 d . . . . .
H77 H 0.269944 0.713630 0.194032 0.025 Uiso 1 1 calc R . . . .
C72 C -0.0538(2) 0.68640(10) 0.2704(2) 0.0206(7) Uani 1 1 d . . . . .
H72 H -0.097327 0.701300 0.233610 0.025 Uiso 1 1 calc R . . . .
C16 C 0.4501(2) 0.62080(10) 0.7237(2) 0.0196(7) Uani 1 1 d . . . . .
C40 C 0.1202(3) 0.55217(10) 0.0447(2) 0.0231(7) Uani 1 1 d . . . . .
H40A H 0.122723 0.535207 0.088483 0.028 Uiso 1 1 calc R . . . .
H40B H 0.113541 0.537504 -0.003220 0.028 Uiso 1 1 calc R . . . .
C42 C 0.2960(2) 0.67687(10) 0.0594(2) 0.0203(7) Uani 1 1 d . . . . .
H42 H 0.241681 0.688243 0.062224 0.024 Uiso 1 1 calc R . . . .
C35 C -0.0745(2) 0.65635(10) -0.0281(2) 0.0234(8) Uani 1 1 d . . . . .
H35 H -0.125936 0.641888 -0.028844 0.028 Uiso 1 1 calc R . . . .
C8 C 0.2816(2) 0.60932(9) 0.5934(2) 0.0173(7) Uani 1 1 d . . . . .
H8A H 0.257696 0.606930 0.535464 0.021 Uiso 1 1 calc R . . . .
H8B H 0.290167 0.584459 0.616490 0.021 Uiso 1 1 calc R . . . .
C74 C -0.0126(3) 0.64469(10) 0.3785(2) 0.0223(7) Uani 1 1 d . . . . .
H74 H -0.027497 0.630394 0.417069 0.027 Uiso 1 1 calc R . . . .
C73 C -0.0789(2) 0.66671(10) 0.3267(2) 0.0215(7) Uani 1 1 d . . . . .
C65 C 0.2854(3) 0.58437(10) 0.3846(2) 0.0212(7) Uani 1 1 d . . . . .
H65 H 0.338959 0.597155 0.413887 0.025 Uiso 1 1 calc R . . . .
C36 C -0.0297(3) 0.65650(10) -0.0865(2) 0.0228(8) Uani 1 1 d . . . . .
H36 H -0.045470 0.641925 -0.132767 0.027 Uiso 1 1 calc R . . . .
C85 C 0.5305(3) 0.64029(11) 0.2786(2) 0.0251(8) Uani 1 1 d . . . . .
C86 C 0.4597(2) 0.61596(10) 0.2464(2) 0.0222(7) Uani 1 1 d . . . . .
H86 H 0.468940 0.594974 0.218582 0.027 Uiso 1 1 calc R . . . .
C71 C 0.0342(3) 0.68423(10) 0.2682(2) 0.0214(7) Uani 1 1 d . . . . .
H71 H 0.050189 0.698107 0.229644 0.026 Uiso 1 1 calc R . . . .
C75 C 0.0733(3) 0.64399(9) 0.3731(2) 0.0200(7) Uani 1 1 d . . . . .
H75 H 0.117826 0.629272 0.409409 0.024 Uiso 1 1 calc R . . . .
C39 C 0.2084(2) 0.57485(10) 0.0650(2) 0.0205(7) Uani 1 1 d . . . . .
H39A H 0.257951 0.560319 0.055174 0.025 Uiso 1 1 calc R . . . .
H39B H 0.227875 0.581853 0.121256 0.025 Uiso 1 1 calc R . . . .
C59 C -0.0327(2) 0.57125(10) 0.1024(2) 0.0196(7) Uani 1 1 d . . . . .
C84 C 0.5128(3) 0.67079(11) 0.3192(2) 0.0265(8) Uani 1 1 d . . . . .
H84 H 0.559649 0.688167 0.341520 0.032 Uiso 1 1 calc R . . . .
C48 C 0.2290(3) 0.56682(10) -0.1023(2) 0.0251(8) Uani 1 1 d . . . . .
H48 H 0.266708 0.554782 -0.056578 0.030 Uiso 1 1 calc R . . . .
C23 C 0.2961(3) 0.68301(11) 0.7831(2) 0.0237(8) Uani 1 1 d . . . . .
H23 H 0.342589 0.667365 0.776921 0.028 Uiso 1 1 calc R . . . .
C24 C 0.2972(3) 0.69286(11) 0.8581(2) 0.0249(8) Uani 1 1 d . . . . .
H24 H 0.343450 0.683767 0.902936 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3705(3) 0.74600(10) 0.5629(2) 0.0234(7) Uani 1 1 d . . . . .
H5 H 0.329431 0.758787 0.520013 0.028 Uiso 1 1 calc R . . . .
C53 C -0.0647(3) 0.56671(10) -0.0614(2) 0.0218(7) Uani 1 1 d . . . . .
C87 C 0.3755(2) 0.62278(10) 0.2555(2) 0.0208(7) Uani 1 1 d . . . . .
H87 H 0.327302 0.606051 0.232485 0.025 Uiso 1 1 calc R . . . .
C69 C 0.1468(3) 0.58298(10) 0.2849(2) 0.0232(7) Uani 1 1 d . . . . .
H69 H 0.101788 0.594811 0.243090 0.028 Uiso 1 1 calc R . . . .
C37 C 0.0430(3) 0.68234(10) -0.0634(2) 0.0227(7) Uani 1 1 d . . . . .
H37 H 0.083522 0.688460 -0.091988 0.027 Uiso 1 1 calc R . . . .
C46 C 0.3745(3) 0.62484(11) 0.0296(2) 0.0250(8) Uani 1 1 d . . . . .
H46 H 0.373356 0.600392 0.011371 0.030 Uiso 1 1 calc R . . . .
C83 C 0.4276(2) 0.67524(10) 0.3262(2) 0.0210(7) Uani 1 1 d . . . . .
H83 H 0.417066 0.695897 0.354323 0.025 Uiso 1 1 calc R . . . .
C43 C 0.3788(3) 0.69637(11) 0.0816(2) 0.0245(8) Uani 1 1 d . . . . .
H43 H 0.380112 0.720929 0.099155 0.029 Uiso 1 1 calc R . . . .
C67 C 0.1991(3) 0.52937(10) 0.3606(2) 0.0252(8) Uani 1 1 d . . . . .
C27 C 0.1610(3) 0.71872(10) 0.7264(2) 0.0235(7) Uani 1 1 d . . . . .
H27 H 0.114439 0.727644 0.681568 0.028 Uiso 1 1 calc R . . . .
C11 C 0.4637(3) 0.57050(11) 0.5785(2) 0.0276(8) Uani 1 1 d . . . . .
H11 H 0.437181 0.558428 0.613011 0.033 Uiso 1 1 calc R . . . .
C68 C 0.1335(3) 0.54754(11) 0.3000(2) 0.0263(8) Uani 1 1 d . . . . .
H68 H 0.079864 0.535097 0.269603 0.032 Uiso 1 1 calc R . . . .
C44 C 0.4584(3) 0.68002(11) 0.0780(2) 0.0267(8) Uani 1 1 d . . . . .
H44 H 0.514439 0.693187 0.093187 0.032 Uiso 1 1 calc R . . . .
C78 C 0.2662(3) 0.76656(11) 0.2215(2) 0.0259(8) Uani 1 1 d . . . . .
H78 H 0.285250 0.775551 0.179362 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4098(3) 0.59947(12) 0.7680(2) 0.0285(8) Uani 1 1 d . . . . .
H17 H 0.350430 0.589597 0.744110 0.034 Uiso 1 1 calc R . . . .
C45 C 0.4556(3) 0.64408(12) 0.0518(2) 0.0287(9) Uani 1 1 d . . . . .
H45 H 0.509984 0.632697 0.049176 0.034 Uiso 1 1 calc R . . . .
C6 C 0.4496(2) 0.72676(10) 0.5617(2) 0.0219(7) Uani 1 1 d . . . . .
H6 H 0.470972 0.724462 0.517581 0.026 Uiso 1 1 calc R . . . .
C49 C 0.2227(3) 0.55315(11) -0.1761(2) 0.0298(9) Uani 1 1 d . . . . .
H49 H 0.258041 0.532497 -0.180827 0.036 Uiso 1 1 calc R . . . .
C66 C 0.2767(3) 0.54853(10) 0.4030(2) 0.0253(8) Uani 1 1 d . . . . .
H66 H 0.323088 0.536935 0.444163 0.030 Uiso 1 1 calc R . . . .
C79 C 0.2466(3) 0.79068(10) 0.2745(2) 0.0250(8) Uani 1 1 d . . . . .
C81 C 0.2128(3) 0.73868(10) 0.3407(2) 0.0212(7) Uani 1 1 d . . . . .
H81 H 0.193667 0.728965 0.382236 0.025 Uiso 1 1 calc R . . . .
C60 C -0.0676(2) 0.59794(10) 0.1400(2) 0.0220(7) Uani 1 1 d . . . . .
H60 H -0.060145 0.623019 0.129628 0.026 Uiso 1 1 calc R . . . .
C30 C -0.0432(3) 0.70130(12) 0.5173(2) 0.0288(8) Uani 1 1 d . . . . .
H30 H -0.099542 0.691784 0.519895 0.035 Uiso 1 1 calc R . . . .
C80 C 0.2188(3) 0.77559(11) 0.3355(2) 0.0269(8) Uani 1 1 d . . . . .
H80 H 0.204252 0.791023 0.372553 0.032 Uiso 1 1 calc R . . . .
C54 C -0.0401(3) 0.55806(11) -0.1277(2) 0.0278(8) Uani 1 1 d . . . . .
H54 H 0.022314 0.559262 -0.125352 0.033 Uiso 1 1 calc R . . . .
C38 C 0.0439(3) 0.69718(10) 0.0094(2) 0.0235(7) Uani 1 1 d . . . . .
H38 H 0.086204 0.714758 0.039067 0.028 Uiso 1 1 calc R . . . .
C51 C 0.1165(3) 0.60068(12) -0.2365(2) 0.0310(9) Uani 1 1 d . . . . .
H51 H 0.077254 0.612138 -0.282339 0.037 Uiso 1 1 calc R . . . .
C3 C 0.4381(3) 0.72132(11) 0.6858(2) 0.0279(8) Uani 1 1 d . . . . .
H3 H 0.450020 0.714777 0.739469 0.033 Uiso 1 1 calc R . . . .
C25 C 0.2301(3) 0.71616(11) 0.8670(2) 0.0254(8) Uani 1 1 d . . . . .
H25 H 0.231053 0.723417 0.918192 0.030 Uiso 1 1 calc R . . . .
C21 C 0.5386(3) 0.63331(11) 0.7591(2) 0.0276(8) Uani 1 1 d . . . . .
H21 H 0.568040 0.646983 0.728881 0.033 Uiso 1 1 calc R . . . .
C61 C -0.1134(3) 0.58829(12) 0.1930(2) 0.0292(9) Uani 1 1 d . . . . .
H61 H -0.136735 0.606688 0.218968 0.035 Uiso 1 1 calc R . . . .
C7 C 0.4915(2) 0.71153(10) 0.6369(2) 0.0243(8) Uani 1 1 d . . . . .
H7 H 0.545732 0.697246 0.652124 0.029 Uiso 1 1 calc R . . . .
C50 C 0.1647(3) 0.56974(12) -0.2431(2) 0.0331(10) Uani 1 1 d . . . . .
H50 H 0.158180 0.559732 -0.293539 0.040 Uiso 1 1 calc R . . . .
N8 N 0.0698(4) 0.57200(13) 0.4931(3) 0.0616(14) Uani 1 1 d . . . . .
C76 C -0.2263(3) 0.69366(12) 0.2896(3) 0.0314(9) Uani 1 1 d . . . . .
H76A H -0.243082 0.687698 0.233453 0.047 Uiso 1 1 calc GR . . . .
H76B H -0.197863 0.717915 0.298755 0.047 Uiso 1 1 calc GR . . . .
H76C H -0.281196 0.693606 0.306076 0.047 Uiso 1 1 calc GR . . . .
C4 C 0.3635(3) 0.74279(10) 0.6392(2) 0.0269(8) Uani 1 1 d . . . . .
H4 H 0.316798 0.753208 0.656699 0.032 Uiso 1 1 calc R . . . .
C14 C 0.5440(3) 0.60532(14) 0.4793(3) 0.0373(10) Uani 1 1 d . . . . .
H14 H 0.572571 0.617403 0.446283 0.045 Uiso 1 1 calc R . . . .
C26 C 0.1618(3) 0.72891(11) 0.8016(2) 0.0247(8) Uani 1 1 d . . . . .
H26 H 0.115446 0.744570 0.808086 0.030 Uiso 1 1 calc R . . . .
C63 C -0.0907(3) 0.52471(12) 0.1696(3) 0.0321(9) Uani 1 1 d . . . . .
H63 H -0.098497 0.499638 0.179817 0.039 Uiso 1 1 calc R . . . .
C20 C 0.5848(3) 0.62628(12) 0.8375(3) 0.0363(10) Uani 1 1 d . . . . .
H20 H 0.645223 0.635182 0.860819 0.044 Uiso 1 1 calc R . . . .
C64 C -0.0452(3) 0.53447(10) 0.1168(2) 0.0265(8) Uani 1 1 d . . . . .
H64 H -0.022533 0.516048 0.090433 0.032 Uiso 1 1 calc R . . . .
F02U F -0.3341(2) 0.65531(19) 0.0915(2) 0.129(2) Uani 1 1 d . . . . .
F02V F 0.1955(3) 0.47762(15) 0.6208(3) 0.1043(16) Uani 1 1 d . . . . .
C55 C -0.1058(3) 0.54768(12) -0.1973(2) 0.0337(9) Uani 1 1 d . . . . .
H55 H -0.088181 0.541788 -0.242200 0.040 Uiso 1 1 calc R . . . .
C19 C 0.5426(3) 0.60624(12) 0.8818(2) 0.0338(9) Uani 1 1 d . . . . .
H19 H 0.573386 0.601959 0.936060 0.041 Uiso 1 1 calc R . . . .
C31 C -0.0424(3) 0.73202(12) 0.4726(2) 0.0319(9) Uani 1 1 d . . . . .
H31 H -0.098398 0.743342 0.443575 0.038 Uiso 1 1 calc R . . . .
C62 C -0.1248(3) 0.55162(12) 0.2075(2) 0.0322(9) Uani 1 1 d . . . . .
H62 H -0.155993 0.544900 0.243570 0.039 Uiso 1 1 calc R . . . .
C58 C -0.1571(3) 0.56514(13) -0.0663(3) 0.0343(9) Uani 1 1 d . . . . .
H58 H -0.175304 0.571051 -0.021702 0.041 Uiso 1 1 calc R . . . .
N7 N -0.1004(4) 0.61497(13) 0.5996(3) 0.0632(13) Uani 1 1 d . . . . .
C32 C 0.0397(3) 0.74630(12) 0.4699(2) 0.0310(9) Uani 1 1 d . . . . .
H32 H 0.039833 0.767580 0.439549 0.037 Uiso 1 1 calc R . . . .
F033 F 0.2915(5) 0.52432(11) 0.6476(3) 0.131(2) Uani 1 1 d . . . . .
N9 N 0.3420(4) 0.53349(14) 0.2336(3) 0.0660(14) Uani 1 1 d . . . . .
C18 C 0.4557(3) 0.59245(13) 0.8472(2) 0.0356(10) Uani 1 1 d . . . . .
H18 H 0.427197 0.578211 0.877291 0.043 Uiso 1 1 calc R . . . .
C12 C 0.5089(3) 0.55034(12) 0.5363(3) 0.0383(10) Uani 1 1 d . . . . .
H12 H 0.513321 0.524525 0.542165 0.046 Uiso 1 1 calc R . . . .
C13 C 0.5477(3) 0.56783(14) 0.4856(3) 0.0406(11) Uani 1 1 d . . . . .
H13 H 0.576715 0.553933 0.455345 0.049 Uiso 1 1 calc R . . . .
C88 C 0.6375(3) 0.60567(13) 0.2368(3) 0.0411(11) Uani 1 1 d . . . . .
H88A H 0.599958 0.605929 0.181302 0.062 Uiso 1 1 calc GR . . . .
H88B H 0.624963 0.583310 0.261820 0.062 Uiso 1 1 calc GR . . . .
H88C H 0.702320 0.606398 0.240626 0.062 Uiso 1 1 calc GR . . . .
C56 C -0.1967(3) 0.54591(14) -0.2015(3) 0.0417(11) Uani 1 1 d . . . . .
H56 H -0.241498 0.538511 -0.248908 0.050 Uiso 1 1 calc R . . . .
C89 C -0.1510(3) 0.61334(14) 0.5371(3) 0.0458(12) Uani 1 1 d . . . . .
C82 C 0.2870(4) 0.84321(12) 0.2146(3) 0.0445(12) Uani 1 1 d . . . . .
H82A H 0.244776 0.838107 0.161936 0.067 Uiso 1 1 calc GR . . . .
H82B H 0.347053 0.832737 0.219482 0.067 Uiso 1 1 calc GR . . . .
H82C H 0.292785 0.869705 0.222738 0.067 Uiso 1 1 calc GR . . . .
C57 C -0.2223(3) 0.55487(16) -0.1367(3) 0.0467(13) Uani 1 1 d . . . . .
H57 H -0.285022 0.554048 -0.140023 0.056 Uiso 1 1 calc R . . . .
C93 C 0.3982(4) 0.51368(14) 0.2312(3) 0.0486(12) Uani 1 1 d . . . . .
B03E B 0.6720(3) 0.71312(12) 0.4977(3) 0.0257(9) Uani 1 1 d . . . . .
C91 C 0.0377(4) 0.55359(14) 0.5287(3) 0.0497(13) Uani 1 1 d . . . . .
C70 C 0.2525(4) 0.47424(15) 0.4283(4) 0.0632(18) Uani 1 1 d . . . . .
H70A H 0.309026 0.475758 0.414292 0.095 Uiso 1 1 calc GR . . . .
H70B H 0.234353 0.448569 0.428524 0.095 Uiso 1 1 calc GR . . . .
H70C H 0.262764 0.484789 0.480673 0.095 Uiso 1 1 calc GR . . . .
B03H B 0.2815(3) 0.48882(14) 0.6578(3) 0.0319(10) Uani 1 1 d . . . . .
B03I B -0.2750(3) 0.66069(14) 0.0536(3) 0.0300(10) Uani 1 1 d . . . . .
C90 C -0.2158(4) 0.61083(17) 0.4592(3) 0.0608(16) Uani 1 1 d . . . . .
H90A H -0.202126 0.629598 0.425500 0.091 Uiso 1 1 calc GR . . . .
H90B H -0.277784 0.614612 0.461917 0.091 Uiso 1 1 calc GR . . . .
H90C H -0.211773 0.586587 0.437277 0.091 Uiso 1 1 calc GR . . . .
C96 C 0.6392(4) 0.54361(18) 0.0725(4) 0.0647(17) Uani 1 1 d . . . . .
H96A H 0.658587 0.527845 0.036412 0.097 Uiso 1 1 calc GR . . . .
H96B H 0.669106 0.535659 0.126803 0.097 Uiso 1 1 calc GR . . . .
H96C H 0.656303 0.568961 0.066304 0.097 Uiso 1 1 calc GR . . . .
C92 C -0.0043(4) 0.52973(17) 0.5740(4) 0.0604(15) Uani 1 1 d . . . . .
H92A H -0.063427 0.520903 0.539643 0.091 Uiso 1 1 calc GR . . . .
H92B H -0.013336 0.543536 0.617846 0.091 Uiso 1 1 calc GR . . . .
H92C H 0.036036 0.508847 0.594568 0.091 Uiso 1 1 calc GR . . . .
C94 C 0.4683(4) 0.4894(2) 0.2237(5) 0.0742(19) Uani 1 1 d . . . . .
H94A H 0.469823 0.489867 0.169450 0.111 Uiso 1 1 calc GR . . . .
H94B H 0.455055 0.464447 0.237215 0.111 Uiso 1 1 calc GR . . . .
H94C H 0.527662 0.497160 0.259520 0.111 Uiso 1 1 calc GR . . . .
C95 C 0.5438(6) 0.54124(19) 0.0552(4) 0.078(2) Uani 1 1 d . . . . .
N10 N 0.4605(6) 0.5394(2) 0.0413(5) 0.117(3) 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 N1 1.991(3) . ?
Ru1 N2 1.996(3) . ?
Ru1 N3 2.076(3) . ?
Ru1 N6 2.075(3) . ?
Ru1 N5 2.089(3) . ?
Ru1 N4 2.067(3) . ?
Fe1 P1 2.1926(10) . ?
Fe1 P2 2.2034(10) . ?
Fe1 C1 1.841(3) . ?
Fe1 C5 2.101(4) . ?
Fe1 C6 2.116(3) . ?
Fe1 C3 2.083(4) . ?
Fe1 C7 2.107(3) . ?
Fe1 C4 2.074(4) . ?
Fe2 P3 2.2047(10) . ?
Fe2 P4 2.1899(10) . ?
Fe2 C2 1.844(3) . ?
Fe2 C34 2.109(3) . ?
Fe2 C35 2.103(4) . ?
Fe2 C36 2.087(4) . ?
Fe2 C37 2.106(3) . ?
Fe2 C38 2.099(4) . ?
P1 C10 1.820(4) . ?
P1 C16 1.826(3) . ?
P1 C8 1.832(3) . ?
P3 C47 1.834(4) . ?
P3 C41 1.827(4) . ?
P3 C39 1.836(4) . ?
P4 C40 1.865(4) . ?
P4 C59 1.829(4) . ?
P4 C53 1.831(4) . ?
P2 C22 1.842(3) . ?
P2 C9 1.839(4) . ?
P2 C28 1.824(4) . ?
F008 B03I 1.381(5) . ?
F009 B03E 1.407(5) . ?
F00A B03E 1.379(5) . ?
O2 C73 1.336(4) . ?
O2 C76 1.444(5) . ?
N1 C1 1.162(4) . ?
N2 C2 1.167(5) . ?
O1 C67 1.345(5) . ?
O1 C70 1.435(6) . ?
O3 C79 1.340(4) . ?
O3 C82 1.435(5) . ?
N3 C65 1.355(4) . ?
N3 C69 1.367(4) . ?
N6 C87 1.350(4) . ?
N6 C83 1.362(4) . ?
O4 C85 1.336(5) . ?
O4 C88 1.432(5) . ?
N5 C77 1.340(4) . ?
N5 C81 1.369(4) . ?
F00K B03E 1.367(5) . ?
F00L B03H 1.382(6) . ?
N4 C71 1.353(4) . ?
N4 C75 1.368(4) . ?
F00N B03I 1.361(5) . ?
F00O B03E 1.355(5) . ?
C10 C15 1.388(5) . ?
C10 C11 1.388(5) . ?
F00S B03I 1.408(6) . ?
C22 C23 1.390(5) . ?
C22 C27 1.394(5) . ?
C9 C8 1.527(5) . ?
C34 C35 1.406(5) . ?
C34 C38 1.420(5) . ?
C33 C28 1.387(5) . ?
C33 C32 1.389(5) . ?
C47 C52 1.390(5) . ?
C47 C48 1.403(5) . ?
C15 C14 1.394(6) . ?
C52 C51 1.391(5) . ?
C29 C28 1.408(5) . ?
C29 C30 1.391(5) . ?
C41 C42 1.382(5) . ?
C41 C46 1.405(5) . ?
F013 B03H 1.360(6) . ?
C77 C78 1.374(5) . ?
C72 C73 1.389(5) . ?
C72 C71 1.370(5) . ?
C16 C17 1.391(5) . ?
C16 C21 1.387(5) . ?
C40 C39 1.535(5) . ?
C42 C43 1.405(5) . ?
C35 C36 1.421(5) . ?
C74 C73 1.399(5) . ?
C74 C75 1.357(5) . ?
C65 C66 1.368(5) . ?
C36 C37 1.423(5) . ?
C85 C86 1.385(5) . ?
C85 C84 1.403(6) . ?
C86 C87 1.380(5) . ?
C59 C60 1.386(5) . ?
C59 C64 1.394(5) . ?
C84 C83 1.367(5) . ?
C48 C49 1.388(5) . ?
C23 C24 1.385(5) . ?
C24 C25 1.386(6) . ?
C5 C6 1.413(5) . ?
C5 C4 1.408(5) . ?
C53 C54 1.391(5) . ?
C53 C58 1.399(6) . ?
C69 C68 1.353(5) . ?
C37 C38 1.407(5) . ?
C46 C45 1.379(5) . ?
C43 C44 1.385(5) . ?
C67 C68 1.396(5) . ?
C67 C66 1.388(5) . ?
C27 C26 1.395(5) . ?
C11 C12 1.389(6) . ?
C44 C45 1.392(6) . ?
C78 C79 1.396(5) . ?
C17 C18 1.395(5) . ?
C6 C7 1.412(5) . ?
C49 C50 1.390(6) . ?
C79 C80 1.405(5) . ?
C81 C80 1.359(5) . ?
C60 C61 1.394(5) . ?
C30 C31 1.382(6) . ?
C54 C55 1.389(5) . ?
C51 C50 1.378(6) . ?
C3 C7 1.422(6) . ?
C3 C4 1.425(6) . ?
C25 C26 1.386(5) . ?
C21 C20 1.384(5) . ?
C61 C62 1.388(6) . ?
N8 C91 1.141(7) . ?
C14 C13 1.376(7) . ?
C63 C64 1.389(6) . ?
C63 C62 1.389(6) . ?
C20 C19 1.383(6) . ?
F02U B03I 1.312(6) . ?
F02V B03H 1.346(6) . ?
C55 C56 1.380(7) . ?
C19 C18 1.382(6) . ?
C31 C32 1.383(6) . ?
C58 C57 1.394(6) . ?
N7 C89 1.147(7) . ?
F033 B03H 1.327(6) . ?
N9 C93 1.140(7) . ?
C12 C13 1.390(7) . ?
C56 C57 1.376(7) . ?
C89 C90 1.440(8) . ?
C93 C94 1.436(9) . ?
C91 C92 1.471(8) . ?
C96 C95 1.405(11) . ?
C95 N10 1.230(11) . ?

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
N1 Ru1 N2 177.69(12) . . ?
N1 Ru1 N3 90.62(11) . . ?
N1 Ru1 N6 91.73(12) . . ?
N1 Ru1 N5 88.33(11) . . ?
N1 Ru1 N4 89.06(12) . . ?
N2 Ru1 N3 89.52(11) . . ?
N2 Ru1 N6 90.58(12) . . ?
N2 Ru1 N5 91.46(11) . . ?
N2 Ru1 N4 88.64(12) . . ?
N3 Ru1 N5 178.16(11) . . ?
N6 Ru1 N3 90.16(11) . . ?
N6 Ru1 N5 91.39(12) . . ?
N4 Ru1 N3 88.26(11) . . ?
N4 Ru1 N6 178.24(12) . . ?
N4 Ru1 N5 90.21(12) . . ?
P1 Fe1 P2 86.00(4) . . ?
C1 Fe1 P1 87.32(11) . . ?
C1 Fe1 P2 93.37(11) . . ?
C1 Fe1 C5 95.12(15) . . ?
C1 Fe1 C6 92.04(15) . . ?
C1 Fe1 C3 158.09(15) . . ?
C1 Fe1 C7 122.82(15) . . ?
C1 Fe1 C4 129.89(16) . . ?
C5 Fe1 P1 160.97(11) . . ?
C5 Fe1 P2 112.62(11) . . ?
C5 Fe1 C6 39.15(14) . . ?
C5 Fe1 C7 66.09(15) . . ?
C6 Fe1 P1 122.01(11) . . ?
C6 Fe1 P2 151.70(11) . . ?
C3 Fe1 P1 105.86(12) . . ?
C3 Fe1 P2 104.75(12) . . ?
C3 Fe1 C5 66.78(16) . . ?
C3 Fe1 C6 66.18(15) . . ?
C3 Fe1 C7 39.68(15) . . ?
C7 Fe1 P1 96.77(11) . . ?
C7 Fe1 P2 143.74(11) . . ?
C7 Fe1 C6 39.06(14) . . ?
C4 Fe1 P1 142.76(12) . . ?
C4 Fe1 P2 89.75(11) . . ?
C4 Fe1 C5 39.41(15) . . ?
C4 Fe1 C6 65.82(15) . . ?
C4 Fe1 C3 40.11(16) . . ?
C4 Fe1 C7 66.42(16) . . ?
P4 Fe2 P3 84.77(4) . . ?
C2 Fe2 P3 87.77(11) . . ?
C2 Fe2 P4 95.52(10) . . ?
C2 Fe2 C34 91.39(15) . . ?
C2 Fe2 C35 124.19(15) . . ?
C2 Fe2 C36 156.26(15) . . ?
C2 Fe2 C37 125.61(15) . . ?
C2 Fe2 C38 91.98(15) . . ?
C34 Fe2 P3 158.52(10) . . ?
C34 Fe2 P4 116.66(10) . . ?
C35 Fe2 P3 148.02(11) . . ?
C35 Fe2 P4 90.50(11) . . ?
C35 Fe2 C34 39.00(14) . . ?
C35 Fe2 C37 66.25(15) . . ?
C36 Fe2 P3 110.44(11) . . ?
C36 Fe2 P4 101.04(11) . . ?
C36 Fe2 C34 66.02(15) . . ?
C36 Fe2 C35 39.65(15) . . ?
C36 Fe2 C37 39.68(14) . . ?
C36 Fe2 C38 66.16(15) . . ?
C37 Fe2 P3 97.44(11) . . ?
C37 Fe2 P4 138.83(11) . . ?
C37 Fe2 C34 65.88(14) . . ?
C38 Fe2 P3 119.11(11) . . ?
C38 Fe2 P4 155.28(11) . . ?
C38 Fe2 C34 39.45(14) . . ?
C38 Fe2 C35 65.99(14) . . ?
C38 Fe2 C37 39.09(15) . . ?
C10 P1 Fe1 119.16(12) . . ?
C10 P1 C16 101.23(16) . . ?
C10 P1 C8 103.26(16) . . ?
C16 P1 Fe1 119.87(12) . . ?
C16 P1 C8 106.10(16) . . ?
C8 P1 Fe1 105.49(11) . . ?
C47 P3 Fe2 119.77(12) . . ?
C47 P3 C39 103.15(16) . . ?
C41 P3 Fe2 119.45(12) . . ?
C41 P3 C47 103.30(16) . . ?
C41 P3 C39 104.43(16) . . ?
C39 P3 Fe2 104.63(12) . . ?
C40 P4 Fe2 110.49(12) . . ?
C59 P4 Fe2 119.20(12) . . ?
C59 P4 C40 105.35(17) . . ?
C59 P4 C53 100.88(17) . . ?
C53 P4 Fe2 114.52(12) . . ?
C53 P4 C40 105.00(17) . . ?
C22 P2 Fe1 116.27(12) . . ?
C9 P2 Fe1 109.41(11) . . ?
C9 P2 C22 102.68(16) . . ?
C28 P2 Fe1 119.61(12) . . ?
C28 P2 C22 101.01(16) . . ?
C28 P2 C9 106.12(16) . . ?
C73 O2 C76 116.9(3) . . ?
C1 N1 Ru1 172.9(3) . . ?
C2 N2 Ru1 174.3(3) . . ?
C67 O1 C70 116.4(3) . . ?
C79 O3 C82 117.8(3) . . ?
C65 N3 Ru1 123.4(2) . . ?
C65 N3 C69 116.4(3) . . ?
C69 N3 Ru1 120.0(2) . . ?
C87 N6 Ru1 120.8(2) . . ?
C87 N6 C83 116.0(3) . . ?
C83 N6 Ru1 123.2(2) . . ?
C85 O4 C88 118.4(3) . . ?
C77 N5 Ru1 123.3(2) . . ?
C77 N5 C81 116.0(3) . . ?
C81 N5 Ru1 120.6(2) . . ?
C71 N4 Ru1 121.5(2) . . ?
C71 N4 C75 116.2(3) . . ?
C75 N4 Ru1 122.1(2) . . ?
N1 C1 Fe1 175.7(3) . . ?
C15 C10 P1 121.6(3) . . ?
C11 C10 P1 119.0(3) . . ?
C11 C10 C15 119.3(3) . . ?
N2 C2 Fe2 175.2(3) . . ?
C23 C22 P2 118.7(3) . . ?
C23 C22 C27 118.7(3) . . ?
C27 C22 P2 122.6(3) . . ?
C8 C9 P2 111.5(2) . . ?
C35 C34 Fe2 70.3(2) . . ?
C35 C34 C38 108.1(3) . . ?
C38 C34 Fe2 69.9(2) . . ?
C28 C33 C32 120.1(4) . . ?
C52 C47 P3 120.7(3) . . ?
C52 C47 C48 118.0(3) . . ?
C48 C47 P3 121.3(3) . . ?
C10 C15 C14 120.3(4) . . ?
C47 C52 C51 121.3(4) . . ?
C30 C29 C28 120.0(4) . . ?
C42 C41 P3 120.3(3) . . ?
C42 C41 C46 119.2(3) . . ?
C46 C41 P3 120.5(3) . . ?
C33 C28 P2 120.0(3) . . ?
C33 C28 C29 119.2(3) . . ?
C29 C28 P2 120.4(3) . . ?
N5 C77 C78 124.3(3) . . ?
C71 C72 C73 119.6(3) . . ?
C17 C16 P1 122.9(3) . . ?
C21 C16 P1 118.7(3) . . ?
C21 C16 C17 118.4(3) . . ?
C39 C40 P4 109.0(2) . . ?
C41 C42 C43 120.1(3) . . ?
C34 C35 Fe2 70.7(2) . . ?
C34 C35 C36 107.9(3) . . ?
C36 C35 Fe2 69.6(2) . . ?
C9 C8 P1 109.6(2) . . ?
C75 C74 C73 119.2(3) . . ?
O2 C73 C72 124.9(3) . . ?
O2 C73 C74 117.2(3) . . ?
C72 C73 C74 117.9(3) . . ?
N3 C65 C66 123.6(3) . . ?
C35 C36 Fe2 70.8(2) . . ?
C35 C36 C37 107.9(3) . . ?
C37 C36 Fe2 70.9(2) . . ?
O4 C85 C86 125.4(4) . . ?
O4 C85 C84 116.5(3) . . ?
C86 C85 C84 118.1(3) . . ?
C87 C86 C85 118.8(3) . . ?
N4 C71 C72 123.3(3) . . ?
C74 C75 N4 123.7(3) . . ?
C40 C39 P3 108.3(2) . . ?
C60 C59 P4 120.7(3) . . ?
C60 C59 C64 119.5(3) . . ?
C64 C59 P4 119.6(3) . . ?
C83 C84 C85 119.3(3) . . ?
C49 C48 C47 120.9(4) . . ?
C24 C23 C22 121.5(4) . . ?
C23 C24 C25 119.2(4) . . ?
C6 C5 Fe1 71.0(2) . . ?
C4 C5 Fe1 69.3(2) . . ?
C4 C5 C6 107.6(3) . . ?
C54 C53 P4 120.6(3) . . ?
C54 C53 C58 118.8(3) . . ?
C58 C53 P4 120.3(3) . . ?
N6 C87 C86 124.3(3) . . ?
C68 C69 N3 123.3(3) . . ?
C36 C37 Fe2 69.4(2) . . ?
C38 C37 Fe2 70.2(2) . . ?
C38 C37 C36 107.7(3) . . ?
C45 C46 C41 120.4(4) . . ?
N6 C83 C84 123.5(3) . . ?
C44 C43 C42 120.4(4) . . ?
O1 C67 C68 116.1(3) . . ?
O1 C67 C66 125.7(4) . . ?
C66 C67 C68 118.3(3) . . ?
C22 C27 C26 120.3(3) . . ?
C10 C11 C12 120.2(4) . . ?
C69 C68 C67 119.5(4) . . ?
C43 C44 C45 119.3(4) . . ?
C77 C78 C79 119.0(3) . . ?
C16 C17 C18 120.5(4) . . ?
C46 C45 C44 120.6(4) . . ?
C5 C6 Fe1 69.9(2) . . ?
C7 C6 Fe1 70.1(2) . . ?
C7 C6 C5 108.6(3) . . ?
C48 C49 C50 119.8(4) . . ?
C65 C66 C67 119.0(3) . . ?
O3 C79 C78 125.7(3) . . ?
O3 C79 C80 116.7(3) . . ?
C78 C79 C80 117.6(3) . . ?
C80 C81 N5 123.9(3) . . ?
C59 C60 C61 120.6(4) . . ?
C31 C30 C29 120.0(4) . . ?
C81 C80 C79 119.2(3) . . ?
C55 C54 C53 120.7(4) . . ?
C34 C38 Fe2 70.7(2) . . ?
C37 C38 Fe2 70.7(2) . . ?
C37 C38 C34 108.3(3) . . ?
C50 C51 C52 119.8(4) . . ?
C7 C3 Fe1 71.1(2) . . ?
C7 C3 C4 107.1(3) . . ?
C4 C3 Fe1 69.6(2) . . ?
C26 C25 C24 120.4(3) . . ?
C20 C21 C16 121.3(4) . . ?
C62 C61 C60 119.5(4) . . ?
C6 C7 Fe1 70.8(2) . . ?
C6 C7 C3 108.0(3) . . ?
C3 C7 Fe1 69.2(2) . . ?
C51 C50 C49 120.1(4) . . ?
C5 C4 Fe1 71.3(2) . . ?
C5 C4 C3 108.7(3) . . ?
C3 C4 Fe1 70.3(2) . . ?
C13 C14 C15 120.1(4) . . ?
C25 C26 C27 119.9(4) . . ?
C62 C63 C64 120.0(4) . . ?
C19 C20 C21 119.7(4) . . ?
C63 C64 C59 120.1(4) . . ?
C56 C55 C54 120.1(4) . . ?
C18 C19 C20 120.0(4) . . ?
C30 C31 C32 120.1(4) . . ?
C61 C62 C63 120.3(4) . . ?
C57 C58 C53 119.8(4) . . ?
C31 C32 C33 120.6(4) . . ?
C19 C18 C17 119.9(4) . . ?
C11 C12 C13 120.2(4) . . ?
C14 C13 C12 119.8(4) . . ?
C57 C56 C55 119.9(4) . . ?
N7 C89 C90 178.7(6) . . ?
C56 C57 C58 120.7(4) . . ?
N9 C93 C94 176.8(7) . . ?
F00A B03E F009 108.5(4) . . ?
F00K B03E F009 108.3(4) . . ?
F00K B03E F00A 109.4(3) . . ?
F00O B03E F009 108.1(3) . . ?
F00O B03E F00A 110.6(4) . . ?
F00O B03E F00K 111.8(4) . . ?
N8 C91 C92 179.4(7) . . ?
F013 B03H F00L 108.7(4) . . ?
F02V B03H F00L 111.0(4) . . ?
F02V B03H F013 109.0(5) . . ?
F033 B03H F00L 106.8(4) . . ?
F033 B03H F013 109.7(5) . . ?
F033 B03H F02V 111.6(5) . . ?
F008 B03I F00S 107.5(4) . . ?
F00N B03I F008 110.7(4) . . ?
F00N B03I F00S 105.5(4) . . ?
F02U B03I F008 110.2(4) . . ?
F02U B03I F00N 114.5(4) . . ?
F02U B03I F00S 108.0(5) . . ?
N10 C95 C96 178.9(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.039 0.279 0.243 48.9 0.9 ?
2 -0.039 0.721 0.757 48.9 1.3 ?
3 0.165 0.910 0.163 15.9 0.2 ?
4 0.335 0.410 0.337 15.9 0.2 ?
5 0.461 0.779 0.257 48.9 1.2 ?
6 0.539 0.221 0.743 48.9 0.9 ?
7 0.665 0.590 0.663 15.9 0.2 ?
8 0.835 0.090 0.837 15.9 0.2 ?

_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 2.219
_oxdiff_exptl_absorpt_empirical_full_min 0.501
####################################################################### 
# 
# 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_pl
_database_code_depnum_ccdc_archive 'CCDC 2277953'
loop_
_audit_author_name
_audit_author_address
'Chen ZENG'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_audit_creation_date             2022-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H86 Fe2 N6 O4 P4 Ru, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C92 H92 B4 F16 Fe2 N8 O4 P4 Ru'
_chemical_formula_weight         2057.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2670 2.5520 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0770 2.5930 '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                   14.2053(3)
_cell_length_b                   15.3072(3)
_cell_length_c                   23.6959(6)
_cell_angle_alpha                82.436(2)
_cell_angle_beta                 78.481(2)
_cell_angle_gamma                76.674(2)
_cell_volume                     4893.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.9540
_cell_measurement_theta_min      2.8280
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45646
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.590
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12514
_reflns_number_total             16470
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.745
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         16470
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.108
_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)+(0.1130P)²+9.0617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2045
_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
 O2-C76
 1.43 with sigma of 0.01
 B05T-F02S
 1.38 with sigma of 0.01
 B05T-F02P
 1.38 with sigma of 0.01
 B05T-F03Q
 1.38 with sigma of 0.01
 C76-C73
 2.26 with sigma of 0.01
 C73-C76
 2.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F02P) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F03Q) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F02S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B05T) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C73
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C39(H39A,H39B), C40(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C64(H64), C68(H68), C80(H80), C46(H46), C17(H17), C55(H55), C30(H30),
 C66(H66), C42(H42), C18(H18), C38(H38), C34(H34), C78(H78), C63(H63), C54(H54),
  C61(H61), C21(H21), C84(H84), C27(H27), C83(H83), C7(H7), C65(H65), C60(H60),
 C69(H69), C81(H81), C87(H87), C3(H3), C43(H43), C32(H32), C86(H86), C11(H11),
 C50(H50), C57(H57), C33(H33), C19(H19), C20(H20), C6(H6), C36(H36), C44(H44),
 C45(H45), C25(H25), C56(H56), C5(H5), C49(H49), C23(H23), C29(H29), C4(H4),
 C31(H31), C52(H52), C77(H77), C14(H14), C37(H37), C51(H51), C26(H26), C48(H48),
  C62(H62), C35(H35), C12(H12), C15(H15), C24(H24), C13(H13), C58(H58),
 C71(H71), C72(H72), C74(H74), C75(H75)
5.c Fitted hexagon refined as free rotating group:
 N4(C71,C72,C73,C74,C75)
5.d Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C88(H88A,H88B,H88C), C70(H70A,H70B,H70C), C6AA(H6AA,H6AB,
 H6AC), C4AA(H4AA,H4AB,H4AC), C76(H76A,H76B,H76C)
;
_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 -0.20469(3) 0.23428(3) 0.28306(2) 0.03017(14) Uani 1 1 d . . . . .
Fe1 Fe -0.42517(5) 0.06366(5) 0.22042(3) 0.02454(18) Uani 1 1 d . . . . .
Fe2 Fe 0.01144(5) 0.39950(5) 0.35216(4) 0.0308(2) Uani 1 1 d . . . . .
P1 P -0.37954(9) -0.06239(8) 0.27725(6) 0.0283(3) Uani 1 1 d . . . . .
P3 P -0.08647(10) 0.53248(9) 0.33443(8) 0.0408(4) Uani 1 1 d . . . . .
P2 P -0.30351(9) -0.00202(9) 0.15357(6) 0.0307(3) Uani 1 1 d . . . . .
P4 P 0.10329(11) 0.43181(10) 0.26641(8) 0.0494(4) Uani 1 1 d . . . . .
N2 N -0.1248(3) 0.3102(3) 0.30589(18) 0.0295(9) Uani 1 1 d . . . . .
O4 O -0.5407(3) 0.3037(3) 0.49569(19) 0.0533(11) Uani 1 1 d . . . . .
O3 O 0.0210(3) -0.0577(3) 0.4456(2) 0.0633(14) Uani 1 1 d . . . . .
O1 O -0.4146(3) 0.5760(3) 0.1472(2) 0.0585(12) Uani 1 1 d . . . . .
N6 N -0.3165(3) 0.2635(3) 0.35407(18) 0.0270(9) Uani 1 1 d . . . . .
N3 N -0.2772(3) 0.3470(3) 0.23619(19) 0.0366(11) Uani 1 1 d . . . . .
N5 N -0.1270(3) 0.1272(3) 0.3323(2) 0.0335(10) Uani 1 1 d . . . . .
C2 C -0.0732(3) 0.3465(3) 0.3217(2) 0.0275(11) Uani 1 1 d . . . . .
N1 N -0.2843(3) 0.1577(3) 0.25931(18) 0.0305(10) Uani 1 1 d . . . . .
C64 C 0.1698(5) 0.3598(5) 0.1599(3) 0.0561(17) Uani 1 1 d . . . . .
H64 H 0.158545 0.420362 0.143048 0.067 Uiso 1 1 calc R . . . .
C68 C -0.3454(4) 0.5042(4) 0.2271(3) 0.0393(13) Uani 1 1 d . . . . .
H68 H -0.360721 0.560482 0.243163 0.047 Uiso 1 1 calc R . . . .
C80 C 0.0244(4) 0.0592(4) 0.3660(3) 0.0457(16) Uani 1 1 d . . . . .
H80 H 0.092805 0.056280 0.362520 0.055 Uiso 1 1 calc R . . . .
C46 C -0.2537(4) 0.4811(3) 0.4033(2) 0.0304(11) Uani 1 1 d . . . . .
H46 H -0.209798 0.431639 0.419126 0.037 Uiso 1 1 calc R . . . .
C17 C -0.3205(4) -0.1109(4) 0.3854(2) 0.0362(12) Uani 1 1 d . . . . .
H17 H -0.284095 -0.165364 0.369914 0.043 Uiso 1 1 calc R . . . .
C85 C -0.4716(4) 0.2925(4) 0.4478(3) 0.0390(14) Uani 1 1 d . . . . .
C55 C 0.3993(5) 0.4278(5) 0.2487(3) 0.064(2) Uani 1 1 d . . . . .
H55 H 0.458430 0.397888 0.226435 0.077 Uiso 1 1 calc R . . . .
C30 C -0.1112(5) 0.0989(5) 0.0240(3) 0.0548(17) Uani 1 1 d . . . . .
H30 H -0.050949 0.075696 -0.000055 0.066 Uiso 1 1 calc R . . . .
C66 C -0.3449(4) 0.4159(4) 0.1513(3) 0.0466(15) Uani 1 1 d . . . . .
H66 H -0.359470 0.409260 0.114830 0.056 Uiso 1 1 calc R . . . .
C41 C -0.2173(4) 0.5408(3) 0.3592(2) 0.0309(11) Uani 1 1 d . . . . .
C42 C -0.2826(4) 0.6125(4) 0.3368(3) 0.0377(13) Uani 1 1 d . . . . .
H42 H -0.258422 0.654050 0.307109 0.045 Uiso 1 1 calc R . . . .
C18 C -0.3212(4) -0.0984(4) 0.4417(3) 0.0391(13) Uani 1 1 d . . . . .
H18 H -0.284884 -0.144089 0.464845 0.047 Uiso 1 1 calc R . . . .
C38 C -0.0137(4) 0.3278(4) 0.4352(3) 0.0404(13) Uani 1 1 d . . . . .
H38 H -0.069310 0.302148 0.450664 0.048 Uiso 1 1 calc R . . . .
C34 C -0.0055(4) 0.4150(4) 0.4407(3) 0.0473(15) Uani 1 1 d . . . . .
H34 H -0.054944 0.459076 0.460534 0.057 Uiso 1 1 calc R . . . .
C78 C -0.1226(4) 0.0099(4) 0.4098(3) 0.0486(16) Uani 1 1 d . . . . .
H78 H -0.156772 -0.027940 0.437368 0.058 Uiso 1 1 calc R . . . .
C63 C 0.2152(5) 0.2908(6) 0.1257(3) 0.065(2) Uani 1 1 d . . . . .
H63 H 0.235716 0.303968 0.085386 0.077 Uiso 1 1 calc R . . . .
C54 C 0.3102(4) 0.4077(4) 0.2441(3) 0.0497(16) Uani 1 1 d . . . . .
H54 H 0.310325 0.359101 0.222972 0.060 Uiso 1 1 calc R . . . .
C28 C -0.2438(4) 0.0741(4) 0.1008(2) 0.0343(12) Uani 1 1 d . . . . .
C61 C 0.2015(4) 0.1834(5) 0.2085(3) 0.0491(16) Uani 1 1 d . . . . .
H61 H 0.212468 0.122675 0.225043 0.059 Uiso 1 1 calc R . . . .
C67 C -0.3684(4) 0.4990(4) 0.1730(3) 0.0456(15) Uani 1 1 d . . . . .
C21 C -0.4272(3) 0.0351(3) 0.3743(2) 0.0261(10) Uani 1 1 d . . . . .
H21 H -0.463887 0.081058 0.351447 0.031 Uiso 1 1 calc R . . . .
C84 C -0.3743(4) 0.2721(3) 0.4557(2) 0.0354(12) Uani 1 1 d . . . . .
H84 H -0.358860 0.267547 0.493313 0.042 Uiso 1 1 calc R . . . .
C27 C -0.2841(6) -0.1720(5) 0.1140(3) 0.064(2) Uani 1 1 d . . . . .
H27 H -0.240324 -0.195038 0.140515 0.076 Uiso 1 1 calc R . . . .
C83 C -0.3011(4) 0.2587(3) 0.4087(2) 0.0293(11) Uani 1 1 d . . . . .
H83 H -0.235097 0.245222 0.414983 0.035 Uiso 1 1 calc R . . . .
C7 C -0.5519(4) 0.0379(4) 0.1999(2) 0.0338(12) Uani 1 1 d . . . . .
H7 H -0.555218 -0.018385 0.188488 0.041 Uiso 1 1 calc R . . . .
C79 C -0.0220(4) 0.0041(4) 0.4071(3) 0.0501(17) Uani 1 1 d . . . . .
C65 C -0.2987(4) 0.3414(4) 0.1844(2) 0.0401(14) Uani 1 1 d . . . . .
H65 H -0.281997 0.284164 0.169411 0.048 Uiso 1 1 calc R . . . .
C60 C 0.1566(4) 0.2521(4) 0.2431(3) 0.0412(14) Uani 1 1 d . . . . .
H60 H 0.136579 0.238779 0.283386 0.049 Uiso 1 1 calc R . . . .
C8 C -0.2570(4) -0.1238(4) 0.2456(3) 0.0372(13) Uani 1 1 d . . . . .
H8A H -0.214338 -0.138656 0.275389 0.045 Uiso 1 1 calc R . . . .
H8B H -0.262688 -0.181077 0.232787 0.045 Uiso 1 1 calc R . . . .
C16 C -0.3735(3) -0.0432(3) 0.3501(2) 0.0296(11) Uani 1 1 d . . . . .
C69 C -0.3014(4) 0.4292(4) 0.2563(2) 0.0371(13) Uani 1 1 d . . . . .
H69 H -0.286803 0.434576 0.292961 0.045 Uiso 1 1 calc R . . . .
C81 C -0.0299(4) 0.1187(4) 0.3297(3) 0.0417(14) Uani 1 1 d . . . . .
H81 H 0.003264 0.156161 0.301213 0.050 Uiso 1 1 calc R . . . .
C87 C -0.4114(4) 0.2834(3) 0.3478(2) 0.0310(11) Uani 1 1 d . . . . .
H87 H -0.425264 0.286660 0.309845 0.037 Uiso 1 1 calc R . . . .
C9 C -0.2102(4) -0.0675(4) 0.1943(2) 0.0342(12) Uani 1 1 d . . . . .
H9A H -0.159900 -0.107729 0.168672 0.041 Uiso 1 1 calc R . . . .
H9B H -0.177348 -0.026295 0.208294 0.041 Uiso 1 1 calc R . . . .
C3 C -0.5244(4) 0.1110(4) 0.1627(2) 0.0348(12) Uani 1 1 d . . . . .
H3 H -0.506063 0.112562 0.121860 0.042 Uiso 1 1 calc R . . . .
C43 C -0.3821(4) 0.6241(4) 0.3571(3) 0.0438(14) Uani 1 1 d . . . . .
H43 H -0.426126 0.673330 0.341211 0.053 Uiso 1 1 calc R . . . .
C32 C -0.2416(5) 0.2207(4) 0.0506(3) 0.0544(17) Uani 1 1 d . . . . .
H32 H -0.271731 0.282744 0.045534 0.065 Uiso 1 1 calc R . . . .
C86 C -0.4897(4) 0.2992(3) 0.3926(3) 0.0354(13) Uani 1 1 d . . . . .
H86 H -0.555226 0.314522 0.385350 0.043 Uiso 1 1 calc R . . . .
C11 C -0.4615(5) -0.1926(4) 0.2434(3) 0.0486(15) Uani 1 1 d . . . . .
H11 H -0.414304 -0.190893 0.208893 0.058 Uiso 1 1 calc R . . . .
C50 C -0.0578(7) 0.7628(8) 0.4261(8) 0.132(6) Uani 1 1 d . . . . .
H50 H -0.045624 0.805501 0.447982 0.158 Uiso 1 1 calc R . . . .
C57 C 0.3180(7) 0.5349(7) 0.3147(5) 0.112(4) Uani 1 1 d . . . . .
H57 H 0.319994 0.576623 0.340604 0.135 Uiso 1 1 calc R . . . .
C33 C -0.2870(4) 0.1645(4) 0.0923(3) 0.0446(14) Uani 1 1 d . . . . .
H33 H -0.348258 0.188094 0.115315 0.053 Uiso 1 1 calc R . . . .
C47 C -0.0700(4) 0.6299(4) 0.3670(5) 0.078(3) Uani 1 1 d . . . . .
C19 C -0.3743(4) -0.0199(4) 0.4651(2) 0.0361(12) Uani 1 1 d . . . . .
H19 H -0.374332 -0.011531 0.504087 0.043 Uiso 1 1 calc R . . . .
C20 C -0.4276(4) 0.0467(4) 0.4311(2) 0.0326(12) Uani 1 1 d . . . . .
H20 H -0.464490 0.100616 0.447055 0.039 Uiso 1 1 calc R . . . .
C6 C -0.5737(3) 0.0634(3) 0.2574(2) 0.0308(11) Uani 1 1 d . . . . .
H6 H -0.594261 0.027186 0.291313 0.037 Uiso 1 1 calc R . . . .
C36 C 0.1376(4) 0.3439(4) 0.3882(3) 0.0471(16) Uani 1 1 d . . . . .
H36 H 0.202244 0.331738 0.366340 0.056 Uiso 1 1 calc R . . . .
C44 C -0.4186(4) 0.5643(4) 0.4007(3) 0.0426(14) Uani 1 1 d . . . . .
H44 H -0.487309 0.571782 0.414212 0.051 Uiso 1 1 calc R . . . .
C45 C -0.3538(4) 0.4938(4) 0.4242(3) 0.0385(13) Uani 1 1 d . . . . .
H45 H -0.378053 0.453695 0.454844 0.046 Uiso 1 1 calc R . . . .
C25 C -0.3644(7) -0.1977(9) 0.0400(5) 0.108(4) Uani 1 1 d . . . . .
H25 H -0.377647 -0.238030 0.016801 0.129 Uiso 1 1 calc R . . . .
C1 C -0.3360(3) 0.1207(3) 0.2442(2) 0.0252(10) Uani 1 1 d . . . . .
C56 C 0.4031(6) 0.4896(6) 0.2846(4) 0.092(3) Uani 1 1 d . . . . .
H56 H 0.464553 0.500791 0.288390 0.111 Uiso 1 1 calc R . . . .
C82 C 0.1265(5) -0.0680(5) 0.4414(4) 0.070(2) Uani 1 1 d . . . . .
H82A H 0.160062 -0.087960 0.403491 0.106 Uiso 1 1 calc GR . . . .
H82B H 0.149190 -0.112928 0.471891 0.106 Uiso 1 1 calc GR . . . .
H82C H 0.141172 -0.010090 0.445866 0.106 Uiso 1 1 calc GR . . . .
C5 C -0.5593(3) 0.1517(3) 0.2551(2) 0.0327(12) Uani 1 1 d . . . . .
H5 H -0.568490 0.185506 0.287317 0.039 Uiso 1 1 calc R . . . .
C49 C -0.1095(7) 0.7087(5) 0.4569(5) 0.088(3) Uani 1 1 d . . . . .
H49 H -0.140912 0.715808 0.495853 0.105 Uiso 1 1 calc R . . . .
C23 C -0.3859(5) -0.0492(6) 0.0684(4) 0.081(3) Uani 1 1 d . . . . .
H23 H -0.414723 0.013338 0.064675 0.097 Uiso 1 1 calc R . . . .
C88 C -0.6422(5) 0.3299(5) 0.4886(3) 0.063(2) Uani 1 1 d . . . . .
H88A H -0.652803 0.388148 0.465522 0.095 Uiso 1 1 calc GR . . . .
H88B H -0.684433 0.335085 0.526696 0.095 Uiso 1 1 calc GR . . . .
H88C H -0.658284 0.284284 0.468919 0.095 Uiso 1 1 calc GR . . . .
C29 C -0.1541(4) 0.0412(4) 0.0662(3) 0.0485(15) Uani 1 1 d . . . . .
H29 H -0.122546 -0.020395 0.071563 0.058 Uiso 1 1 calc R . . . .
C53 C 0.2223(5) 0.4573(4) 0.2699(4) 0.071(2) Uani 1 1 d . . . . .
C4 C -0.5289(4) 0.1818(4) 0.1967(2) 0.0328(12) Uani 1 1 d . . . . .
H4 H -0.514208 0.239113 0.182739 0.039 Uiso 1 1 calc R . . . .
C31 C -0.1533(5) 0.1881(5) 0.0162(3) 0.0534(16) Uani 1 1 d . . . . .
H31 H -0.122400 0.227026 -0.012339 0.064 Uiso 1 1 calc R . . . .
C52 C -0.0222(7) 0.6925(6) 0.3386(6) 0.117(4) Uani 1 1 d . U . . .
H52 H 0.008611 0.687289 0.299406 0.140 Uiso 1 1 calc R . . . .
C77 C -0.1713(4) 0.0713(3) 0.3718(3) 0.0378(14) Uani 1 1 d . . . . .
H77 H -0.239403 0.074287 0.373688 0.045 Uiso 1 1 calc R . . . .
C14 C -0.5982(4) -0.1989(4) 0.3442(3) 0.0502(17) Uani 1 1 d . . . . .
H14 H -0.644377 -0.202591 0.379026 0.060 Uiso 1 1 calc R . . . .
C37 C 0.0742(4) 0.2845(4) 0.4030(3) 0.0395(13) Uani 1 1 d . . . . .
H37 H 0.088351 0.224234 0.392927 0.047 Uiso 1 1 calc R . . . .
C70 C -0.4401(7) 0.5707(6) 0.0923(3) 0.083(3) Uani 1 1 d . . . . .
H70A H -0.380416 0.548373 0.064946 0.124 Uiso 1 1 calc GR . . . .
H70B H -0.472099 0.630737 0.077477 0.124 Uiso 1 1 calc GR . . . .
H70C H -0.485097 0.529440 0.096966 0.124 Uiso 1 1 calc GR . . . .
C22 C -0.3264(4) -0.0808(4) 0.1090(3) 0.0438(15) Uani 1 1 d . . . . .
C51 C -0.0168(7) 0.7723(7) 0.3693(8) 0.153(7) Uani 1 1 d . . . . .
H51 H 0.011192 0.821815 0.351136 0.183 Uiso 1 1 calc R . . . .
C39 C -0.0706(6) 0.5555(5) 0.2570(4) 0.081(3) Uani 1 1 d . . . . .
H39A H -0.107630 0.519652 0.241341 0.097 Uiso 1 1 calc R . . . .
H39B H -0.097820 0.620083 0.247196 0.097 Uiso 1 1 calc R . . . .
C26 C -0.3061(8) -0.2296(6) 0.0801(4) 0.086(3) Uani 1 1 d . . . . .
H26 H -0.279674 -0.292435 0.085169 0.104 Uiso 1 1 calc R . . . .
C48 C -0.1135(6) 0.6384(5) 0.4260(5) 0.086(3) Uani 1 1 d . . . . .
H48 H -0.147451 0.593414 0.445653 0.104 Uiso 1 1 calc R . . . .
C59 C 0.1404(4) 0.3413(4) 0.2189(3) 0.0415(14) Uani 1 1 d . . . . .
C62 C 0.2310(4) 0.2028(6) 0.1493(3) 0.061(2) Uani 1 1 d . . . . .
H62 H 0.261896 0.155341 0.125392 0.073 Uiso 1 1 calc R . . . .
C35 C 0.0876(4) 0.4270(4) 0.4121(3) 0.0525(18) Uani 1 1 d . . . . .
H35 H 0.112701 0.480159 0.409130 0.063 Uiso 1 1 calc R . . . .
C12 C -0.5302(5) -0.2457(4) 0.2491(3) 0.0515(16) Uani 1 1 d . . . . .
H12 H -0.529907 -0.280613 0.218745 0.062 Uiso 1 1 calc R . . . .
C15 C -0.5305(4) -0.1450(3) 0.3386(3) 0.0417(14) Uani 1 1 d . . . . .
H15 H -0.531172 -0.110166 0.369114 0.050 Uiso 1 1 calc R . . . .
C24 C -0.4053(6) -0.1054(8) 0.0328(5) 0.106(4) Uani 1 1 d . . . . .
H24 H -0.445253 -0.081906 0.004260 0.128 Uiso 1 1 calc R . . . .
C40 C 0.0379(6) 0.5326(6) 0.2289(4) 0.106(4) Uani 1 1 d . . . . .
H40A H 0.068691 0.583986 0.229904 0.127 Uiso 1 1 calc R . . . .
H40B H 0.043059 0.522322 0.187854 0.127 Uiso 1 1 calc R . . . .
C13 C -0.5988(5) -0.2479(4) 0.2988(4) 0.0565(19) Uani 1 1 d . . . . .
H13 H -0.647096 -0.283086 0.302223 0.068 Uiso 1 1 calc R . . . .
C58 C 0.2279(6) 0.5205(6) 0.3078(5) 0.099(4) Uani 1 1 d . . . . .
H58 H 0.169034 0.553242 0.328653 0.119 Uiso 1 1 calc R . . . .
C10 C -0.4608(4) -0.1419(3) 0.2877(2) 0.0339(12) Uani 1 1 d . . . . .
F00F F -0.2166(2) 0.8777(2) 0.55171(13) 0.0388(7) Uani 1 1 d . . . . .
F00O F -0.3410(2) 0.8226(2) 0.61043(15) 0.0467(8) Uani 1 1 d . . . . .
F00Q F -0.2339(2) 0.8744(2) 0.64958(13) 0.0392(7) Uani 1 1 d . . . . .
F017 F -0.3437(2) 0.9725(2) 0.60227(13) 0.0398(7) Uani 1 1 d . . . . .
B019 B -0.2845(4) 0.8872(4) 0.6029(3) 0.0295(13) Uani 1 1 d . . . . .
F00I F 0.3335(3) 0.6173(3) 0.43668(19) 0.0654(11) Uani 1 1 d . . . . .
F00V F 0.2097(3) 0.7011(3) 0.39242(18) 0.0693(11) Uani 1 1 d . . . . .
F01D F 0.1848(3) 0.5775(3) 0.45706(19) 0.0801(14) Uani 1 1 d . . . . .
F02V F 0.2032(3) 0.7054(3) 0.48788(17) 0.0612(10) Uani 1 1 d . . . . .
B040 B 0.2327(5) 0.6483(6) 0.4424(3) 0.052(2) Uani 1 1 d . . . . .
F00M F -0.3941(3) 0.6324(3) -0.03886(18) 0.0712(11) Uani 1 1 d . . . . .
F00S F -0.5001(4) 0.7628(3) -0.0500(2) 0.0848(14) Uani 1 1 d . . . . .
F00Y F -0.5550(4) 0.6341(4) -0.0151(3) 0.111(2) Uani 1 1 d . . . . .
F018 F -0.4876(6) 0.6535(4) -0.1079(2) 0.129(3) Uani 1 1 d . . . . .
B01X B -0.4834(6) 0.6686(6) -0.0526(4) 0.057(2) Uani 1 1 d . . . . .
F02P F 0.0786(6) 0.6962(5) 0.1194(4) 0.202(5) Uani 1 1 d D U . . .
F02S F -0.0227(5) 0.8216(4) 0.0972(3) 0.147(3) Uani 1 1 d D U . . .
F03Q F -0.0665(6) 0.7368(4) 0.1739(4) 0.196(5) Uani 1 1 d D U . . .
B05T B 0.0113(7) 0.7647(7) 0.1403(5) 0.105(4) Uani 1 1 d D U . . .
N15 N 0.0903(10) 0.5092(10) -0.1289(6) 0.167(5) Uani 1 1 d . . . . .
C5AA C 0.0784(10) 0.4639(12) -0.0891(6) 0.143(6) Uani 1 1 d . . . . .
C6AA C 0.0594(11) 0.3950(12) -0.0390(7) 0.176(7) Uani 1 1 d . . . . .
H6AA H 0.073161 0.335256 -0.053197 0.264 Uiso 1 1 calc GR . . . .
H6AB H -0.009423 0.410319 -0.020065 0.264 Uiso 1 1 calc GR . . . .
H6AC H 0.102252 0.394720 -0.011282 0.264 Uiso 1 1 calc GR . . . .
N22 N 0.1857(11) 0.5209(14) 0.0082(10) 0.223(9) Uani 1 1 d . . . . .
C3AA C 0.2323(11) 0.5398(10) 0.0423(9) 0.145(7) Uani 1 1 d . . . . .
C4AA C 0.2902(9) 0.5615(8) 0.0859(7) 0.134(5) Uani 1 1 d . . . . .
H4AA H 0.343850 0.589831 0.064770 0.201 Uiso 1 1 calc GR . . . .
H4AB H 0.317471 0.505677 0.107731 0.201 Uiso 1 1 calc GR . . . .
H4AC H 0.245944 0.602880 0.112608 0.201 Uiso 1 1 calc GR . . . .
N4 N -0.0987(2) 0.2024(3) 0.21107(15) 0.0551(15) Uani 1 1 d . . . A 1
C71 C -0.0623(3) 0.1124(3) 0.2009(2) 0.079(3) Uani 1 1 d G . . A 1
H71 H -0.082553 0.066223 0.228290 0.095 Uiso 1 1 calc R . . A 1
C72 C 0.0037(3) 0.0900(4) 0.1505(3) 0.109(4) Uani 1 1 d G . . A 1
H72 H 0.028581 0.028493 0.143565 0.130 Uiso 1 1 calc R . . A 1
C73 C 0.0333(3) 0.1575(5) 0.11042(18) 0.102(3) Uani 1 1 d DG U . A 1
C74 C -0.0031(3) 0.2475(5) 0.12062(17) 0.116(5) Uani 1 1 d G . . A 1
H74 H 0.017097 0.293688 0.093197 0.140 Uiso 1 1 calc R . . A 1
C75 C -0.0691(3) 0.2699(3) 0.1709(2) 0.077(3) Uani 1 1 d G . . A 1
H75 H -0.094036 0.331420 0.177923 0.093 Uiso 1 1 calc R . . A 1
F19 F 0.0308(13) 0.8243(15) 0.1630(9) 0.355(9) Uani 1 1 d . U . . .
O2 O 0.1069(7) 0.0999(7) 0.0645(4) 0.158(3) Uani 1 1 d D U . . .
C76 C 0.1234(8) 0.1709(10) 0.0235(4) 0.228(12) Uani 1 1 d D . . . .
H76A H 0.082642 0.175700 -0.006087 0.342 Uiso 1 1 calc GR . . . .
H76B H 0.192871 0.159933 0.005330 0.342 Uiso 1 1 calc GR . . . .
H76C H 0.106329 0.227168 0.042275 0.342 Uiso 1 1 calc GR . . . .


_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 1.987(4) . ?
Ru1 N6 2.088(4) . ?
Ru1 N3 2.099(5) . ?
Ru1 N5 2.107(5) . ?
Ru1 N1 2.002(4) . ?
Ru1 N4 2.066(3) . ?
Fe1 P1 2.2460(15) . ?
Fe1 P2 2.2431(14) . ?
Fe1 C7 2.088(5) . ?
Fe1 C3 2.103(5) . ?
Fe1 C6 2.117(5) . ?
Fe1 C1 1.900(5) . ?
Fe1 C5 2.146(5) . ?
Fe1 C4 2.144(5) . ?
Fe2 P3 2.2265(16) . ?
Fe2 P4 2.2471(18) . ?
Fe2 C2 1.891(5) . ?
Fe2 C38 2.130(6) . ?
Fe2 C34 2.102(7) . ?
Fe2 C36 2.094(6) . ?
Fe2 C37 2.120(6) . ?
Fe2 C35 2.085(6) . ?
P1 C8 1.840(5) . ?
P1 C16 1.810(5) . ?
P1 C10 1.825(5) . ?
P3 C41 1.813(5) . ?
P3 C47 1.846(8) . ?
P3 C39 1.801(8) . ?
P2 C28 1.814(5) . ?
P2 C9 1.826(6) . ?
P2 C22 1.826(6) . ?
P4 C53 1.839(7) . ?
P4 C59 1.817(6) . ?
P4 C40 1.828(8) . ?
N2 C2 1.157(6) . ?
O4 C85 1.345(6) . ?
O4 C88 1.442(8) . ?
O3 C79 1.353(8) . ?
O3 C82 1.453(7) . ?
O1 C67 1.344(8) . ?
O1 C70 1.436(8) . ?
N6 C83 1.346(6) . ?
N6 C87 1.345(6) . ?
N3 C65 1.340(7) . ?
N3 C69 1.350(7) . ?
N5 C81 1.345(6) . ?
N5 C77 1.346(7) . ?
N1 C1 1.157(6) . ?
C64 C63 1.376(10) . ?
C64 C59 1.389(9) . ?
C68 C67 1.401(8) . ?
C68 C69 1.349(8) . ?
C80 C79 1.370(9) . ?
C80 C81 1.378(9) . ?
C46 C41 1.395(7) . ?
C46 C45 1.386(7) . ?
C17 C18 1.370(8) . ?
C17 C16 1.416(7) . ?
C85 C84 1.390(8) . ?
C85 C86 1.370(8) . ?
C55 C54 1.397(9) . ?
C55 C56 1.371(10) . ?
C30 C29 1.387(9) . ?
C30 C31 1.363(9) . ?
C66 C67 1.379(9) . ?
C66 C65 1.405(9) . ?
C41 C42 1.386(7) . ?
C42 C43 1.378(8) . ?
C18 C19 1.382(8) . ?
C38 C34 1.391(8) . ?
C38 C37 1.397(8) . ?
C34 C35 1.401(9) . ?
C78 C79 1.400(8) . ?
C78 C77 1.377(9) . ?
C63 C62 1.375(11) . ?
C54 C53 1.374(9) . ?
C28 C33 1.384(8) . ?
C28 C29 1.394(8) . ?
C61 C60 1.375(8) . ?
C61 C62 1.395(10) . ?
C21 C16 1.389(7) . ?
C21 C20 1.380(7) . ?
C84 C83 1.364(7) . ?
C27 C22 1.386(10) . ?
C27 C26 1.390(11) . ?
C7 C3 1.408(8) . ?
C7 C6 1.422(8) . ?
C60 C59 1.396(9) . ?
C8 C9 1.526(7) . ?
C87 C86 1.378(7) . ?
C3 C4 1.415(8) . ?
C43 C44 1.389(9) . ?
C32 C33 1.382(8) . ?
C32 C31 1.376(9) . ?
C11 C12 1.385(8) . ?
C11 C10 1.387(8) . ?
C50 C49 1.291(15) . ?
C50 C51 1.36(2) . ?
C57 C56 1.362(11) . ?
C57 C58 1.392(13) . ?
C47 C52 1.334(11) . ?
C47 C48 1.422(13) . ?
C19 C20 1.391(8) . ?
C6 C5 1.405(7) . ?
C36 C37 1.389(8) . ?
C36 C35 1.434(8) . ?
C44 C45 1.382(8) . ?
C25 C26 1.354(15) . ?
C25 C24 1.401(16) . ?
C5 C4 1.414(8) . ?
C49 C48 1.397(10) . ?
C23 C22 1.372(10) . ?
C23 C24 1.387(10) . ?
C53 C58 1.429(11) . ?
C52 C51 1.524(15) . ?
C14 C15 1.383(8) . ?
C14 C13 1.392(10) . ?
C39 C40 1.531(9) . ?
C12 C13 1.372(10) . ?
C15 C10 1.403(8) . ?
F00F B019 1.392(6) . ?
F00O B019 1.385(7) . ?
F00Q B019 1.404(7) . ?
F017 B019 1.381(6) . ?
F00I B040 1.386(7) . ?
F00V B040 1.395(8) . ?
F01D B040 1.380(8) . ?
F02V B040 1.414(10) . ?
F00M B01X 1.347(9) . ?
F00S B01X 1.413(9) . ?
F00Y B01X 1.366(9) . ?
F018 B01X 1.377(9) . ?
F02P B05T 1.321(8) . ?
F02S B05T 1.345(8) . ?
F03Q B05T 1.346(9) . ?
B05T F19 1.226(18) . ?
N15 C5AA 1.102(16) . ?
C5AA C6AA 1.51(2) . ?
N22 C3AA 1.24(3) . ?
C3AA C4AA 1.55(2) . ?
N4 C71 1.3900 . ?
N4 C75 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C73 O2 1.558(11) . ?
C74 C75 1.3900 . ?
O2 C76 1.389(8) . ?

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 N6 92.53(15) . . ?
N2 Ru1 N3 90.01(17) . . ?
N2 Ru1 N5 86.00(17) . . ?
N2 Ru1 N1 179.43(16) . . ?
N2 Ru1 N4 90.37(15) . . ?
N6 Ru1 N3 88.37(17) . . ?
N6 Ru1 N5 91.37(16) . . ?
N3 Ru1 N5 175.98(16) . . ?
N1 Ru1 N6 88.03(15) . . ?
N1 Ru1 N3 89.91(17) . . ?
N1 Ru1 N5 94.09(17) . . ?
N1 Ru1 N4 89.07(15) . . ?
N4 Ru1 N6 177.05(15) . . ?
N4 Ru1 N3 91.09(18) . . ?
N4 Ru1 N5 89.37(17) . . ?
P2 Fe1 P1 84.40(5) . . ?
C7 Fe1 P1 100.00(15) . . ?
C7 Fe1 P2 104.02(16) . . ?
C7 Fe1 C3 39.3(2) . . ?
C7 Fe1 C6 39.5(2) . . ?
C7 Fe1 C5 65.3(2) . . ?
C7 Fe1 C4 65.5(2) . . ?
C3 Fe1 P1 137.81(16) . . ?
C3 Fe1 P2 94.64(15) . . ?
C3 Fe1 C6 65.6(2) . . ?
C3 Fe1 C5 64.9(2) . . ?
C3 Fe1 C4 38.9(2) . . ?
C6 Fe1 P1 89.03(15) . . ?
C6 Fe1 P2 140.93(15) . . ?
C6 Fe1 C5 38.49(19) . . ?
C6 Fe1 C4 65.0(2) . . ?
C1 Fe1 P1 91.49(15) . . ?
C1 Fe1 P2 89.88(14) . . ?
C1 Fe1 C7 162.7(2) . . ?
C1 Fe1 C3 130.7(2) . . ?
C1 Fe1 C6 128.8(2) . . ?
C1 Fe1 C5 98.13(19) . . ?
C1 Fe1 C4 98.7(2) . . ?
C5 Fe1 P1 115.27(15) . . ?
C5 Fe1 P2 158.35(16) . . ?
C4 Fe1 P1 152.83(15) . . ?
C4 Fe1 P2 120.53(15) . . ?
C4 Fe1 C5 38.5(2) . . ?
P3 Fe2 P4 85.62(6) . . ?
C2 Fe2 P3 87.66(15) . . ?
C2 Fe2 P4 95.62(16) . . ?
C2 Fe2 C38 93.6(2) . . ?
C2 Fe2 C34 122.8(2) . . ?
C2 Fe2 C36 132.1(2) . . ?
C2 Fe2 C37 98.2(2) . . ?
C2 Fe2 C35 158.8(3) . . ?
C38 Fe2 P3 119.14(16) . . ?
C38 Fe2 P4 153.91(16) . . ?
C34 Fe2 P3 93.26(16) . . ?
C34 Fe2 P4 141.55(18) . . ?
C34 Fe2 C38 38.4(2) . . ?
C34 Fe2 C37 64.6(2) . . ?
C36 Fe2 P3 140.20(17) . . ?
C36 Fe2 P4 91.12(19) . . ?
C36 Fe2 C38 64.9(2) . . ?
C36 Fe2 C34 65.8(2) . . ?
C36 Fe2 C37 38.5(2) . . ?
C37 Fe2 P3 156.74(17) . . ?
C37 Fe2 P4 115.92(17) . . ?
C37 Fe2 C38 38.4(2) . . ?
C35 Fe2 P3 102.42(17) . . ?
C35 Fe2 P4 103.7(2) . . ?
C35 Fe2 C38 65.1(3) . . ?
C35 Fe2 C34 39.1(3) . . ?
C35 Fe2 C36 40.1(2) . . ?
C35 Fe2 C37 65.5(2) . . ?
C8 P1 Fe1 110.01(19) . . ?
C16 P1 Fe1 114.38(17) . . ?
C16 P1 C8 107.0(3) . . ?
C16 P1 C10 103.9(2) . . ?
C10 P1 Fe1 114.62(17) . . ?
C10 P1 C8 106.3(2) . . ?
C41 P3 Fe2 116.90(18) . . ?
C41 P3 C47 99.5(3) . . ?
C47 P3 Fe2 117.7(3) . . ?
C39 P3 Fe2 106.6(2) . . ?
C39 P3 C41 105.8(3) . . ?
C39 P3 C47 109.6(5) . . ?
C28 P2 Fe1 115.72(18) . . ?
C28 P2 C9 106.6(2) . . ?
C28 P2 C22 103.0(3) . . ?
C9 P2 Fe1 104.99(18) . . ?
C22 P2 Fe1 120.02(18) . . ?
C22 P2 C9 105.5(3) . . ?
C53 P4 Fe2 115.5(3) . . ?
C59 P4 Fe2 114.97(19) . . ?
C59 P4 C53 101.7(3) . . ?
C59 P4 C40 109.2(4) . . ?
C40 P4 Fe2 109.8(2) . . ?
C40 P4 C53 105.0(4) . . ?
C2 N2 Ru1 173.1(4) . . ?
C85 O4 C88 118.0(5) . . ?
C79 O3 C82 116.6(6) . . ?
C67 O1 C70 116.8(6) . . ?
C83 N6 Ru1 124.0(3) . . ?
C87 N6 Ru1 120.6(3) . . ?
C87 N6 C83 115.3(4) . . ?
C65 N3 Ru1 121.8(4) . . ?
C65 N3 C69 117.1(5) . . ?
C69 N3 Ru1 121.1(4) . . ?
C81 N5 Ru1 119.9(4) . . ?
C81 N5 C77 116.6(5) . . ?
C77 N5 Ru1 123.1(3) . . ?
N2 C2 Fe2 175.9(5) . . ?
C1 N1 Ru1 173.8(4) . . ?
C63 C64 C59 120.1(7) . . ?
C69 C68 C67 120.0(5) . . ?
C79 C80 C81 118.8(5) . . ?
C45 C46 C41 120.1(5) . . ?
C18 C17 C16 120.4(5) . . ?
O4 C85 C84 116.7(5) . . ?
O4 C85 C86 125.2(5) . . ?
C86 C85 C84 118.0(5) . . ?
C56 C55 C54 121.3(6) . . ?
C31 C30 C29 121.6(6) . . ?
C67 C66 C65 118.2(5) . . ?
C46 C41 P3 121.8(4) . . ?
C42 C41 P3 119.0(4) . . ?
C42 C41 C46 119.0(5) . . ?
C43 C42 C41 120.6(5) . . ?
C17 C18 C19 120.6(5) . . ?
C34 C38 Fe2 69.7(4) . . ?
C34 C38 C37 108.1(5) . . ?
C37 C38 Fe2 70.4(4) . . ?
C38 C34 Fe2 71.9(4) . . ?
C38 C34 C35 108.7(5) . . ?
C35 C34 Fe2 69.8(4) . . ?
C77 C78 C79 119.1(6) . . ?
C62 C63 C64 120.6(7) . . ?
C53 C54 C55 121.0(6) . . ?
C33 C28 P2 121.4(4) . . ?
C33 C28 C29 118.6(5) . . ?
C29 C28 P2 119.9(4) . . ?
C60 C61 C62 120.1(7) . . ?
O1 C67 C68 116.5(6) . . ?
O1 C67 C66 125.4(6) . . ?
C66 C67 C68 118.1(6) . . ?
C20 C21 C16 120.6(5) . . ?
C83 C84 C85 119.2(5) . . ?
C22 C27 C26 119.7(9) . . ?
N6 C83 C84 124.2(5) . . ?
C3 C7 Fe1 70.9(3) . . ?
C3 C7 C6 107.8(5) . . ?
C6 C7 Fe1 71.3(3) . . ?
O3 C79 C80 125.8(5) . . ?
O3 C79 C78 115.8(6) . . ?
C80 C79 C78 118.4(6) . . ?
N3 C65 C66 123.3(6) . . ?
C61 C60 C59 120.1(6) . . ?
C9 C8 P1 110.9(4) . . ?
C17 C16 P1 120.6(4) . . ?
C21 C16 P1 120.8(4) . . ?
C21 C16 C17 118.4(5) . . ?
C68 C69 N3 123.4(5) . . ?
N5 C81 C80 124.1(6) . . ?
N6 C87 C86 124.4(5) . . ?
C8 C9 P2 110.4(4) . . ?
C7 C3 Fe1 69.8(3) . . ?
C7 C3 C4 108.4(5) . . ?
C4 C3 Fe1 72.1(3) . . ?
C42 C43 C44 120.4(5) . . ?
C31 C32 C33 121.0(6) . . ?
C85 C86 C87 118.9(5) . . ?
C12 C11 C10 120.6(6) . . ?
C49 C50 C51 134.2(14) . . ?
C56 C57 C58 120.3(8) . . ?
C32 C33 C28 120.4(5) . . ?
C52 C47 P3 124.5(9) . . ?
C52 C47 C48 118.8(9) . . ?
C48 C47 P3 116.7(6) . . ?
C18 C19 C20 119.5(5) . . ?
C21 C20 C19 120.4(5) . . ?
C7 C6 Fe1 69.1(3) . . ?
C5 C6 Fe1 71.8(3) . . ?
C5 C6 C7 107.7(5) . . ?
C37 C36 Fe2 71.8(3) . . ?
C37 C36 C35 107.3(5) . . ?
C35 C36 Fe2 69.6(3) . . ?
C45 C44 C43 119.3(5) . . ?
C44 C45 C46 120.4(6) . . ?
C26 C25 C24 120.0(8) . . ?
N1 C1 Fe1 177.7(4) . . ?
C57 C56 C55 119.2(8) . . ?
C6 C5 Fe1 69.7(3) . . ?
C6 C5 C4 108.6(5) . . ?
C4 C5 Fe1 70.7(3) . . ?
C50 C49 C48 111.7(13) . . ?
C22 C23 C24 122.2(9) . . ?
C30 C29 C28 119.6(6) . . ?
C54 C53 P4 122.5(5) . . ?
C54 C53 C58 116.3(7) . . ?
C58 C53 P4 120.4(5) . . ?
C3 C4 Fe1 69.0(3) . . ?
C5 C4 Fe1 70.8(3) . . ?
C5 C4 C3 107.5(5) . . ?
C30 C31 C32 118.7(6) . . ?
C47 C52 C51 119.9(12) . . ?
N5 C77 C78 123.0(5) . . ?
C15 C14 C13 120.0(6) . . ?
C38 C37 Fe2 71.2(3) . . ?
C36 C37 Fe2 69.8(3) . . ?
C36 C37 C38 108.9(5) . . ?
C27 C22 P2 121.9(5) . . ?
C23 C22 P2 119.4(5) . . ?
C23 C22 C27 118.7(6) . . ?
C50 C51 C52 110.6(10) . . ?
C40 C39 P3 111.6(7) . . ?
C25 C26 C27 121.3(9) . . ?
C49 C48 C47 124.1(10) . . ?
C64 C59 P4 120.3(5) . . ?
C64 C59 C60 119.4(6) . . ?
C60 C59 P4 119.2(5) . . ?
C63 C62 C61 119.7(6) . . ?
C34 C35 Fe2 71.1(3) . . ?
C34 C35 C36 106.9(5) . . ?
C36 C35 Fe2 70.3(3) . . ?
C13 C12 C11 119.9(6) . . ?
C14 C15 C10 119.6(6) . . ?
C23 C24 C25 118.1(9) . . ?
C39 C40 P4 111.0(5) . . ?
C12 C13 C14 120.5(6) . . ?
C57 C58 C53 121.3(7) . . ?
C11 C10 P1 120.6(4) . . ?
C11 C10 C15 119.4(5) . . ?
C15 C10 P1 119.7(4) . . ?
F00F B019 F00Q 109.1(4) . . ?
F00O B019 F00F 109.8(4) . . ?
F00O B019 F00Q 108.4(5) . . ?
F017 B019 F00F 110.5(5) . . ?
F017 B019 F00O 110.3(4) . . ?
F017 B019 F00Q 108.7(4) . . ?
F00I B040 F00V 109.9(5) . . ?
F00I B040 F02V 107.5(6) . . ?
F00V B040 F02V 106.8(6) . . ?
F01D B040 F00I 110.7(6) . . ?
F01D B040 F00V 113.4(6) . . ?
F01D B040 F02V 108.2(5) . . ?
F00M B01X F00S 107.5(6) . . ?
F00M B01X F00Y 111.1(6) . . ?
F00M B01X F018 111.6(8) . . ?
F00Y B01X F00S 110.1(8) . . ?
F00Y B01X F018 108.6(6) . . ?
F018 B01X F00S 107.8(6) . . ?
F02P B05T F02S 110.5(9) . . ?
F02P B05T F03Q 111.5(9) . . ?
F02S B05T F03Q 107.0(8) . . ?
F19 B05T F02P 123.0(14) . . ?
F19 B05T F02S 93.6(12) . . ?
F19 B05T F03Q 109.0(13) . . ?
N15 C5AA C6AA 173(2) . . ?
N22 C3AA C4AA 178.7(17) . . ?
C71 N4 Ru1 119.3(2) . . ?
C71 N4 C75 120.0 . . ?
C75 N4 Ru1 120.6(2) . . ?
N4 C71 C72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C72 C73 O2 100.6(6) . . ?
C74 C73 C72 120.0 . . ?
C74 C73 O2 139.4(6) . . ?
C75 C74 C73 120.0 . . ?
C74 C75 N4 120.0 . . ?
C76 O2 C73 96.9(7) . . ?

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 C83 C84 -175.6(4) . . . . ?
Ru1 N6 C87 C86 176.8(4) . . . . ?
Ru1 N3 C65 C66 -178.3(4) . . . . ?
Ru1 N3 C69 C68 177.9(4) . . . . ?
Ru1 N5 C81 C80 170.6(4) . . . . ?
Ru1 N5 C77 C78 -170.3(4) . . . . ?
Ru1 N4 C71 C72 175.4(3) . . . . ?
Ru1 N4 C75 C74 -175.3(3) . . . . ?
Fe1 P1 C8 C9 8.8(5) . . . . ?
Fe1 P1 C16 C17 -162.0(3) . . . . ?
Fe1 P1 C16 C21 23.3(4) . . . . ?
Fe1 P1 C10 C11 73.3(5) . . . . ?
Fe1 P1 C10 C15 -100.0(4) . . . . ?
Fe1 P2 C28 C33 -17.2(6) . . . . ?
Fe1 P2 C28 C29 165.1(4) . . . . ?
Fe1 P2 C9 C8 48.4(4) . . . . ?
Fe1 P2 C22 C27 -112.1(5) . . . . ?
Fe1 P2 C22 C23 69.0(6) . . . . ?
Fe1 C7 C3 C4 -62.2(4) . . . . ?
Fe1 C7 C6 C5 61.8(3) . . . . ?
Fe1 C3 C4 C5 -60.7(3) . . . . ?
Fe1 C6 C5 C4 60.2(3) . . . . ?
Fe1 C5 C4 C3 59.5(3) . . . . ?
Fe2 P3 C41 C46 21.8(5) . . . . ?
Fe2 P3 C41 C42 -163.3(4) . . . . ?
Fe2 P3 C47 C52 101.0(8) . . . . ?
Fe2 P3 C47 C48 -80.2(6) . . . . ?
Fe2 P3 C39 C40 -43.5(7) . . . . ?
Fe2 P4 C53 C54 120.4(7) . . . . ?
Fe2 P4 C53 C58 -49.0(8) . . . . ?
Fe2 P4 C59 C64 160.0(4) . . . . ?
Fe2 P4 C59 C60 -31.8(5) . . . . ?
Fe2 P4 C40 C39 -14.2(10) . . . . ?
Fe2 C38 C34 C35 -60.4(5) . . . . ?
Fe2 C38 C37 C36 59.8(4) . . . . ?
Fe2 C34 C35 C36 -61.5(4) . . . . ?
Fe2 C36 C37 C38 -60.7(4) . . . . ?
Fe2 C36 C35 C34 62.0(4) . . . . ?
P1 C8 C9 P2 -36.2(5) . . . . ?
P3 C41 C42 C43 -176.0(4) . . . . ?
P3 C47 C52 C51 177.4(8) . . . . ?
P3 C47 C48 C49 -178.9(6) . . . . ?
P3 C39 C40 P4 36.7(10) . . . . ?
P2 C28 C33 C32 -178.0(5) . . . . ?
P2 C28 C29 C30 176.9(5) . . . . ?
P4 C53 C58 C57 174.4(9) . . . . ?
O4 C85 C84 C83 179.0(5) . . . . ?
O4 C85 C86 C87 -178.1(5) . . . . ?
N6 C87 C86 C85 -1.7(8) . . . . ?
C64 C63 C62 C61 -0.5(10) . . . . ?
C46 C41 C42 C43 -0.9(8) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C85 C84 C83 N6 -0.3(8) . . . . ?
C55 C54 C53 P4 -178.6(6) . . . . ?
C55 C54 C53 C58 -8.8(12) . . . . ?
C41 P3 C47 C52 -131.7(8) . . . . ?
C41 P3 C47 C48 47.1(6) . . . . ?
C41 P3 C39 C40 -168.6(6) . . . . ?
C41 C46 C45 C44 1.4(8) . . . . ?
C41 C42 C43 C44 0.4(9) . . . . ?
C42 C43 C44 C45 1.1(9) . . . . ?
C18 C17 C16 P1 -175.8(4) . . . . ?
C18 C17 C16 C21 -1.0(7) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C38 C34 C35 Fe2 61.7(4) . . . . ?
C38 C34 C35 C36 0.2(7) . . . . ?
C34 C38 C37 Fe2 -59.8(4) . . . . ?
C34 C38 C37 C36 0.0(7) . . . . ?
C63 C64 C59 P4 167.7(5) . . . . ?
C63 C64 C59 C60 -0.5(9) . . . . ?
C54 C55 C56 C57 -2.5(16) . . . . ?
C54 C53 C58 C57 4.4(15) . . . . ?
C28 P2 C9 C8 171.6(4) . . . . ?
C28 P2 C22 C27 117.5(5) . . . . ?
C28 P2 C22 C23 -61.3(6) . . . . ?
C61 C60 C59 P4 -168.2(4) . . . . ?
C61 C60 C59 C64 0.2(8) . . . . ?
C67 C68 C69 N3 0.2(8) . . . . ?
C67 C66 C65 N3 0.5(8) . . . . ?
C84 C85 C86 C87 1.6(7) . . . . ?
C83 N6 C87 C86 0.7(7) . . . . ?
C7 C3 C4 Fe1 60.7(3) . . . . ?
C7 C3 C4 C5 0.0(6) . . . . ?
C7 C6 C5 Fe1 -60.1(3) . . . . ?
C7 C6 C5 C4 0.1(5) . . . . ?
C79 C80 C81 N5 0.5(9) . . . . ?
C79 C78 C77 N5 -0.7(9) . . . . ?
C65 N3 C69 C68 0.0(8) . . . . ?
C65 C66 C67 O1 -178.3(5) . . . . ?
C65 C66 C67 C68 -0.3(8) . . . . ?
C60 C61 C62 C63 0.1(9) . . . . ?
C8 P1 C16 C17 -39.8(5) . . . . ?
C8 P1 C16 C21 145.4(4) . . . . ?
C8 P1 C10 C11 -48.5(5) . . . . ?
C8 P1 C10 C15 138.2(4) . . . . ?
C16 P1 C8 C9 -116.0(4) . . . . ?
C16 P1 C10 C11 -161.2(5) . . . . ?
C16 P1 C10 C15 25.5(5) . . . . ?
C16 C17 C18 C19 0.5(8) . . . . ?
C16 C21 C20 C19 -0.1(7) . . . . ?
C69 N3 C65 C66 -0.3(8) . . . . ?
C69 C68 C67 O1 178.2(5) . . . . ?
C69 C68 C67 C66 0.0(8) . . . . ?
C81 N5 C77 C78 2.2(8) . . . . ?
C81 C80 C79 O3 179.9(5) . . . . ?
C81 C80 C79 C78 1.1(9) . . . . ?
C87 N6 C83 C84 0.4(7) . . . . ?
C9 P2 C28 C33 -133.5(5) . . . . ?
C9 P2 C28 C29 48.8(5) . . . . ?
C9 P2 C22 C27 5.9(6) . . . . ?
C9 P2 C22 C23 -172.9(5) . . . . ?
C3 C7 C6 Fe1 -61.9(3) . . . . ?
C3 C7 C6 C5 -0.1(6) . . . . ?
C43 C44 C45 C46 -2.0(8) . . . . ?
C86 C85 C84 C83 -0.7(8) . . . . ?
C11 C12 C13 C14 -1.7(10) . . . . ?
C50 C49 C48 C47 -2.9(12) . . . . ?
C33 C28 C29 C30 -0.9(9) . . . . ?
C33 C32 C31 C30 0.1(11) . . . . ?
C47 P3 C41 C46 -106.1(5) . . . . ?
C47 P3 C41 C42 68.8(5) . . . . ?
C47 P3 C39 C40 84.9(7) . . . . ?
C47 C52 C51 C50 5.3(16) . . . . ?
C20 C21 C16 P1 175.6(4) . . . . ?
C20 C21 C16 C17 0.7(7) . . . . ?
C6 C7 C3 Fe1 62.2(3) . . . . ?
C6 C7 C3 C4 0.0(6) . . . . ?
C6 C5 C4 Fe1 -59.6(3) . . . . ?
C6 C5 C4 C3 -0.1(5) . . . . ?
C45 C46 C41 P3 175.0(4) . . . . ?
C45 C46 C41 C42 0.0(7) . . . . ?
C56 C55 C54 C53 8.2(13) . . . . ?
C56 C57 C58 C53 0.9(18) . . . . ?
C82 O3 C79 C80 -2.0(9) . . . . ?
C82 O3 C79 C78 176.8(6) . . . . ?
C49 C50 C51 C52 -10.4(19) . . . . ?
C88 O4 C85 C84 176.5(5) . . . . ?
C88 O4 C85 C86 -3.8(8) . . . . ?
C29 C30 C31 C32 -1.3(11) . . . . ?
C29 C28 C33 C32 -0.3(9) . . . . ?
C53 P4 C59 C64 -74.5(6) . . . . ?
C53 P4 C59 C60 93.7(5) . . . . ?
C53 P4 C40 C39 -139.0(8) . . . . ?
C31 C30 C29 C28 1.7(11) . . . . ?
C31 C32 C33 C28 0.7(11) . . . . ?
C52 C47 C48 C49 -0.1(13) . . . . ?
C77 N5 C81 C80 -2.1(8) . . . . ?
C77 C78 C79 O3 -179.9(5) . . . . ?
C77 C78 C79 C80 -1.0(9) . . . . ?
C14 C15 C10 P1 173.9(4) . . . . ?
C14 C15 C10 C11 0.5(8) . . . . ?
C37 C38 C34 Fe2 60.2(4) . . . . ?
C37 C38 C34 C35 -0.1(7) . . . . ?
C37 C36 C35 Fe2 -62.2(4) . . . . ?
C37 C36 C35 C34 -0.2(7) . . . . ?
C70 O1 C67 C68 -178.8(6) . . . . ?
C70 O1 C67 C66 -0.8(9) . . . . ?
C22 P2 C28 C33 115.7(5) . . . . ?
C22 P2 C28 C29 -61.9(5) . . . . ?
C22 P2 C9 C8 -79.3(4) . . . . ?
C22 C27 C26 C25 3.3(12) . . . . ?
C22 C23 C24 C25 1.7(14) . . . . ?
C51 C50 C49 C48 9.2(17) . . . . ?
C39 P3 C41 C46 140.3(5) . . . . ?
C39 P3 C41 C42 -44.8(5) . . . . ?
C39 P3 C47 C52 -21.0(9) . . . . ?
C39 P3 C47 C48 157.8(6) . . . . ?
C26 C27 C22 P2 178.2(5) . . . . ?
C26 C27 C22 C23 -2.9(10) . . . . ?
C26 C25 C24 C23 -1.4(15) . . . . ?
C48 C47 C52 C51 -1.4(15) . . . . ?
C59 P4 C53 C54 -4.7(8) . . . . ?
C59 P4 C53 C58 -174.1(8) . . . . ?
C59 P4 C40 C39 112.7(8) . . . . ?
C59 C64 C63 C62 0.7(10) . . . . ?
C62 C61 C60 C59 0.0(9) . . . . ?
C35 C36 C37 Fe2 60.8(4) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
C12 C11 C10 P1 -173.1(5) . . . . ?
C12 C11 C10 C15 0.2(9) . . . . ?
C15 C14 C13 C12 2.4(10) . . . . ?
C24 C25 C26 C27 -1.1(14) . . . . ?
C24 C23 C22 P2 179.3(7) . . . . ?
C24 C23 C22 C27 0.4(12) . . . . ?
C40 P4 C53 C54 -118.5(8) . . . . ?
C40 P4 C53 C58 72.1(9) . . . . ?
C40 P4 C59 C64 36.1(6) . . . . ?
C40 P4 C59 C60 -155.7(5) . . . . ?
C13 C14 C15 C10 -1.8(9) . . . . ?
C58 C57 C56 C55 -1.9(18) . . . . ?
C10 P1 C8 C9 133.4(4) . . . . ?
C10 P1 C16 C17 72.4(4) . . . . ?
C10 P1 C16 C21 -102.4(4) . . . . ?
C10 C11 C12 C13 0.4(10) . . . . ?
N4 C71 C72 C73 0.0 . . . . ?
C71 N4 C75 C74 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 O2 178.4(5) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C72 C73 O2 C76 173.2(6) . . . . ?
C73 C74 C75 N4 0.0 . . . . ?
C74 C73 O2 C76 -8.9(10) . . . . ?
C75 N4 C71 C72 0.0 . . . . ?
O2 C73 C74 C75 -177.6(7) . . . . ?

_platon_squeeze_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 -0.248 0.145 0.828 229 54 ' '
2 0.248 0.855 0.172 228 54 ' '
3 0.235 0.348 0.812 11 0 ' '
4 0.765 0.652 0.188 11 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2277955'
loop_
_audit_author_name
_audit_author_address
'Chen ZENG'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_b                   
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From Ru1             4.83 eA-3
RESPONSE: esidual electron density does not make chemical sense. Residual electron resides too close to heavy metal atom center.
;
# END Validation Reply Form
_vrf_PLAT971_b_2                 
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Fe1             2.52 eA-3
RESPONSE: Residual electron density does not make chemical sense. Residual elect
;
_vrf_PLAT971_b_3                 
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From Fe2             2.45 eA-3
RESPONSE: Residual electron density does not make chemical sense. Residual elect
;
# Added during the CSD deposition process: Thursday 29 June 2023 04:08 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H122 Cl6 F18 Fe2 N6 O5 P7 Ru'
_chemical_formula_weight         2532.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2760 2.5770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2590 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0770 2.5630 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.9516(8)
_cell_length_b                   26.1705(4)
_cell_length_c                   31.3955(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.090(3)
_cell_angle_gamma                90
_cell_volume                     22101.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30274
_cell_measurement_theta_min      2.0600
_cell_measurement_theta_max      60.7180

_exptl_crystal_description       Prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             10392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.151
_exptl_absorpt_coefficient_mu    4.106
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.576
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103307
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_full        52.931
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19493
_reflns_number_gt                17514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1235P)²+286.1156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19493
_refine_ls_number_parameters     1368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2430
_refine_ls_wR_factor_gt          0.2396
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.75436(2) 0.63747(2) 0.24459(2) 0.02791(15) Uani 1 1 d . . . . .
Fe1 Fe 0.65409(4) 0.64648(3) 0.06541(3) 0.0292(2) Uani 1 1 d . . . . .
Fe2 Fe 0.83357(4) 0.62025(3) 0.42323(3) 0.0287(2) Uani 1 1 d . . . . .
P3 P 0.76982(6) 0.65714(6) 0.43025(5) 0.0308(3) Uani 1 1 d . . . . .
P4 P 0.86207(6) 0.70058(6) 0.42836(5) 0.0288(3) Uani 1 1 d . . . . .
P2 P 0.59214(6) 0.60575(6) 0.07074(5) 0.0295(3) Uani 1 1 d . . . . .
P1 P 0.68356(6) 0.56885(6) 0.06342(5) 0.0312(3) Uani 1 1 d . . . . .
P008 P 0.70305(7) 0.38756(6) 0.16255(6) 0.0344(4) Uani 1 1 d . . . . .
P009 P 1.000000 0.64695(10) 0.250000 0.0478(7) Uani 1 2 d S T P . .
P00A P 0.56796(8) 0.88814(7) 0.11138(8) 0.0475(5) Uani 1 1 d . . . . .
P00B P 0.500000 0.50459(12) 0.250000 0.0487(7) Uani 1 2 d S T P . .
Cl00 Cl 0.72516(10) 0.86899(8) 0.15749(8) 0.0662(6) Uani 1 1 d . . . . .
Cl1 Cl 0.56270(15) 0.88272(16) 0.32574(14) 0.1160(13) Uani 1 1 d . . . . .
Cl2 Cl 0.80979(14) 0.88283(17) 0.13694(13) 0.1106(11) Uani 1 1 d . . . . .
Cl3 Cl 0.93404(14) 0.68869(16) 0.05865(13) 0.1088(11) Uani 1 1 d . . . . .
Cl4 Cl 0.86376(15) 0.71671(13) 0.09424(14) 0.1060(10) Uani 1 1 d . . . . .
Cl5 Cl 0.5484(2) 0.77123(19) 0.31620(17) 0.1366(15) Uani 1 1 d . . . . .
F00I F 0.500000 0.5664(2) 0.250000 0.0529(15) Uani 1 2 d S T P . .
O4 O 0.63839(18) 0.43897(17) 0.24028(16) 0.0372(10) Uani 1 1 d . . . . .
F00K F 0.500000 0.4438(3) 0.250000 0.0604(17) Uani 1 2 d S T P . .
F00L F 0.67900(19) 0.3887(2) 0.10594(15) 0.0629(13) Uani 1 1 d . . . . .
F00M F 0.6692(2) 0.43552(17) 0.16050(15) 0.0583(12) Uani 1 1 d . . . . .
O3 O 0.6416(2) 0.81610(18) 0.28191(17) 0.0462(12) Uani 1 1 d . . . . .
F00O F 0.49152(19) 0.5046(2) 0.19621(18) 0.0617(12) Uani 1 1 d . . . . .
F00P F 0.44096(17) 0.50488(19) 0.23281(19) 0.0614(12) Uani 1 1 d . . . . .
F00Q F 0.7348(2) 0.33923(18) 0.16308(16) 0.0662(14) Uani 1 1 d . . . . .
O1 O 0.90736(19) 0.47701(18) 0.24411(18) 0.0428(11) Uani 1 1 d . . . . .
O2 O 0.9015(2) 0.80563(19) 0.24329(19) 0.0498(13) Uani 1 1 d . . . . .
F00T F 0.5902(2) 0.92561(18) 0.15568(17) 0.0729(16) Uani 1 1 d . . . . .
N2 N 0.7879(2) 0.63357(19) 0.31570(19) 0.0308(11) Uani 1 1 d . . . . .
N6 N 0.7096(2) 0.57530(19) 0.24558(17) 0.0298(11) Uani 1 1 d . . . . .
F00W F 0.7260(2) 0.3854(2) 0.21818(16) 0.0777(18) Uani 1 1 d . . . . .
N5 N 0.7069(2) 0.69356(19) 0.24898(17) 0.0295(11) Uani 1 1 d . . . . .
N1 N 0.7165(2) 0.64076(19) 0.17303(19) 0.0309(11) Uani 1 1 d . . . . .
N3 N 0.8059(2) 0.5843(2) 0.24231(17) 0.0308(11) Uani 1 1 d . . . . .
N4 N 0.8019(2) 0.6956(2) 0.24284(18) 0.0330(12) Uani 1 1 d . . . . .
F011 F 0.7446(2) 0.4236(2) 0.1626(3) 0.0867(19) Uani 1 1 d . . . . .
F012 F 1.0055(3) 0.6900(2) 0.2868(2) 0.0876(19) Uani 1 1 d . . . . .
C33 C 0.7508(3) 0.5581(3) 0.0888(2) 0.0344(14) Uani 1 1 d . . . . .
C57 C 0.7069(3) 0.6361(2) 0.3908(2) 0.0338(14) Uani 1 1 d . . . . .
F015 F 0.9423(2) 0.6469(3) 0.2343(3) 0.099(2) Uani 1 1 d . . . . .
C45 C 0.5710(2) 0.6274(2) 0.1145(2) 0.0313(13) Uani 1 1 d . . . . .
F017 F 0.5465(2) 0.8510(2) 0.0674(2) 0.096(2) Uani 1 1 d . . . . .
F018 F 0.5931(3) 0.8408(2) 0.1430(2) 0.113(3) Uani 1 1 d . . . . .
C69 C 0.9012(2) 0.7168(2) 0.3991(2) 0.0302(13) Uani 1 1 d . . . . .
C63 C 0.8953(2) 0.7350(2) 0.4846(2) 0.0314(13) Uani 1 1 d . . . . .
F01B F 0.9937(3) 0.6043(2) 0.2123(3) 0.110(3) Uani 1 1 d . . . . .
C15 C 0.8807(3) 0.5845(3) 0.4897(2) 0.0369(15) Uani 1 1 d . . . . .
F01D F 0.6583(2) 0.3525(3) 0.1587(3) 0.091(2) Uani 1 1 d . . . . .
C97 C 0.6610(2) 0.5715(2) 0.2190(2) 0.0312(13) Uani 1 1 d . . . . .
H97 H 0.644170 0.600010 0.201759 0.037 Uiso 1 1 calc R U . . .
C64 C 0.9424(3) 0.7191(3) 0.5166(2) 0.0352(14) Uani 1 1 d . . . . .
H64 H 0.956988 0.691563 0.508864 0.042 Uiso 1 1 calc R U . . .
F01G F 0.5414(3) 0.9352(2) 0.0794(2) 0.120(3) Uani 1 1 d . . . . .
C74 C 0.9124(3) 0.6812(3) 0.3727(2) 0.0345(14) Uani 1 1 d . . . . .
H74 H 0.899746 0.648228 0.369793 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7684(3) 0.7266(2) 0.4162(2) 0.0340(14) Uani 1 1 d . . . . .
H25A H 0.735304 0.735973 0.392926 0.041 Uiso 1 1 calc R U . . .
H25B H 0.776172 0.746485 0.444694 0.041 Uiso 1 1 calc R U . . .
C94 C 0.7091(3) 0.4895(2) 0.2705(2) 0.0341(14) Uani 1 1 d . . . . .
H94 H 0.726396 0.462123 0.289518 0.041 Uiso 1 1 calc R U . . .
C44 C 0.5334(3) 0.5713(3) -0.0212(2) 0.0387(15) Uani 1 1 d . . . . .
H44 H 0.563318 0.558480 -0.018988 0.046 Uiso 1 1 calc R U . . .
C90 C 0.6784(3) 0.7807(2) 0.2332(2) 0.0348(14) Uani 1 1 d . . . . .
H90 H 0.674728 0.810510 0.215838 0.042 Uiso 1 1 calc R U . . .
C68 C 0.8749(3) 0.7778(2) 0.4964(2) 0.0337(14) Uani 1 1 d . . . . .
H68 H 0.843791 0.789975 0.475313 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6629(3) 0.5298(2) 0.0093(2) 0.0350(14) Uani 1 1 d . . . . .
C62 C 0.6987(3) 0.5932(3) 0.3621(2) 0.0370(15) Uani 1 1 d . . . . .
H62 H 0.725663 0.573927 0.364042 0.044 Uiso 1 1 calc R U . . .
C96 C 0.6340(3) 0.5276(3) 0.2154(2) 0.0338(14) Uani 1 1 d . . . . .
H96 H 0.599958 0.526740 0.196153 0.041 Uiso 1 1 calc R U . . .
C75 C 0.8540(3) 0.5911(2) 0.2689(2) 0.0331(14) Uani 1 1 d . . . . .
H75 H 0.863891 0.620682 0.287192 0.040 Uiso 1 1 calc R U . . .
C93 C 0.7331(3) 0.5333(2) 0.2720(2) 0.0339(14) Uani 1 1 d . . . . .
H93 H 0.767058 0.535250 0.291622 0.041 Uiso 1 1 calc R U . . .
C76 C 0.8909(3) 0.5573(3) 0.2716(2) 0.0356(14) Uani 1 1 d . . . . .
H76 H 0.924341 0.564231 0.290466 0.043 Uiso 1 1 calc R U . . .
C51 C 0.7690(3) 0.6573(2) 0.4882(2) 0.0342(14) Uani 1 1 d . . . . .
C34 C 0.7842(3) 0.5986(3) 0.1106(2) 0.0378(15) Uani 1 1 d . . . . .
H34 H 0.772120 0.631197 0.111213 0.045 Uiso 1 1 calc R U . . .
F01V F 0.6136(3) 0.8997(3) 0.1018(3) 0.108(3) Uani 1 1 d . . . . .
C65 C 0.9684(3) 0.7435(3) 0.5603(2) 0.0391(15) Uani 1 1 d . . . . .
H65 H 0.999631 0.731748 0.581475 0.047 Uiso 1 1 calc R U . . .
C32 C 0.6323(3) 0.4874(3) 0.0012(3) 0.0441(17) Uani 1 1 d . . . . .
H32 H 0.623562 0.476689 0.024829 0.053 Uiso 1 1 calc R U . . .
C46 C 0.5869(2) 0.6734(3) 0.1376(2) 0.0342(14) Uani 1 1 d . . . . .
H46 H 0.607513 0.694351 0.130122 0.041 Uiso 1 1 calc R U . . .
C91 C 0.7006(3) 0.7380(2) 0.2252(2) 0.0337(14) Uani 1 1 d . . . . .
H91 H 0.712001 0.739968 0.202019 0.040 Uiso 1 1 calc R U . . .
C50 C 0.5385(3) 0.5966(3) 0.1253(2) 0.0379(15) Uani 1 1 d . . . . .
H50 H 0.526345 0.566199 0.108948 0.045 Uiso 1 1 calc R U . . .
C88 C 0.6655(3) 0.7314(2) 0.2909(2) 0.0349(14) Uani 1 1 d . . . . .
H88 H 0.652697 0.727691 0.312831 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5324(3) 0.5974(2) 0.0173(2) 0.0326(14) Uani 1 1 d . . . . .
C1 C 0.6913(2) 0.6435(2) 0.1314(2) 0.0295(13) Uani 1 1 d . . . . .
C79 C 0.7923(3) 0.5413(2) 0.2157(2) 0.0311(13) Uani 1 1 d . . . . .
H79 H 0.758799 0.536015 0.196003 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6274(3) 0.6781(3) -0.0041(2) 0.0419(16) Uani 1 1 d . . . . .
C89 C 0.6616(3) 0.7779(2) 0.2679(2) 0.0343(14) Uani 1 1 d . . . . .
C42 C 0.4457(3) 0.5848(3) -0.0665(2) 0.0394(15) Uani 1 1 d . . . . .
H42 H 0.416836 0.581009 -0.094618 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4903(3) 0.5645(3) -0.0623(2) 0.0390(16) Uani 1 1 d . . . . .
H43 H 0.491120 0.546288 -0.087423 0.047 Uiso 1 1 calc R U . . .
C98 C 0.5892(3) 0.4293(3) 0.2041(2) 0.0416(16) Uani 1 1 d . . . . .
H98A H 0.588130 0.435397 0.173500 0.062 Uiso 1 1 calc R U . . .
H98B H 0.566078 0.451536 0.208467 0.062 Uiso 1 1 calc R U . . .
H98C H 0.580388 0.394360 0.206017 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6057(3) 0.7056(2) 0.0212(2) 0.0368(15) Uani 1 1 d . . . . .
C26 C 0.8059(3) 0.7388(2) 0.3969(2) 0.0334(14) Uani 1 1 d . . . . .
H26A H 0.814237 0.774861 0.401122 0.040 Uiso 1 1 calc R U . . .
H26B H 0.791552 0.731206 0.363239 0.040 Uiso 1 1 calc R U . . .
C40 C 0.4877(2) 0.6164(2) 0.0130(2) 0.0341(14) Uani 1 1 d . . . . .
H40 H 0.486588 0.633463 0.038522 0.041 Uiso 1 1 calc R U . . .
C56 C 0.7330(3) 0.6319(3) 0.4965(3) 0.0407(16) Uani 1 1 d . . . . .
H56 H 0.706374 0.616598 0.471437 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6448(3) 0.7278(3) 0.0614(2) 0.0386(15) Uani 1 1 d . . . . .
C87 C 0.6887(2) 0.6910(2) 0.2808(2) 0.0325(14) Uani 1 1 d . . . . .
H87 H 0.691730 0.660394 0.296898 0.039 Uiso 1 1 calc R U . . .
C70 C 0.9198(3) 0.7669(3) 0.4024(2) 0.0359(14) Uani 1 1 d . . . . .
H70 H 0.912303 0.791542 0.419623 0.043 Uiso 1 1 calc R U . . .
C52 C 0.8083(3) 0.6806(3) 0.5261(2) 0.0371(15) Uani 1 1 d . . . . .
H52 H 0.832370 0.698158 0.520748 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6906(3) 0.7147(2) 0.0610(2) 0.0389(16) Uani 1 1 d . . . . .
C35 C 0.8342(3) 0.5899(3) 0.1309(3) 0.0450(17) Uani 1 1 d . . . . .
H35 H 0.855990 0.616494 0.146249 0.054 Uiso 1 1 calc R U . . .
C71 C 0.9489(3) 0.7791(3) 0.3802(2) 0.0393(15) Uani 1 1 d . . . . .
H71 H 0.961012 0.812156 0.382254 0.047 Uiso 1 1 calc R U . . .
C16 C 0.9036(3) 0.5827(3) 0.4585(2) 0.0386(15) Uani 1 1 d . . . . .
C85 C 0.8226(3) 0.6920(2) 0.2130(2) 0.0353(14) Uani 1 1 d . . . . .
H85 H 0.813625 0.664427 0.192223 0.042 Uiso 1 1 calc R U . . .
C73 C 0.9416(3) 0.6932(3) 0.3506(2) 0.0380(15) Uani 1 1 d . . . . .
H73 H 0.948804 0.668572 0.333087 0.046 Uiso 1 1 calc R U . . .
C2 C 0.8047(2) 0.6289(2) 0.3573(2) 0.0286(13) Uani 1 1 d . . . . .
C53 C 0.8120(3) 0.6780(3) 0.5717(2) 0.0434(17) Uani 1 1 d . . . . .
H53 H 0.838597 0.693424 0.596727 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6653(2) 0.5297(2) 0.1018(2) 0.0315(13) Uani 1 1 d . . . . .
H23A H 0.671152 0.493881 0.098047 0.038 Uiso 1 1 calc R U . . .
H23B H 0.685242 0.538983 0.134716 0.038 Uiso 1 1 calc R U . . .
C83 C 0.8696(3) 0.7683(3) 0.2414(2) 0.0388(15) Uani 1 1 d . . . . .
C58 C 0.6656(3) 0.6643(3) 0.3875(2) 0.0373(15) Uani 1 1 d . . . . .
H58 H 0.670301 0.692637 0.406833 0.045 Uiso 1 1 calc R U . . .
C82 C 0.8475(3) 0.7733(3) 0.2716(2) 0.0394(16) Uani 1 1 d . . . . .
H82 H 0.854848 0.801291 0.291841 0.047 Uiso 1 1 calc R U . . .
C72 C 0.9603(3) 0.7420(3) 0.3545(2) 0.0411(16) Uani 1 1 d . . . . .
H72 H 0.980602 0.750227 0.340064 0.049 Uiso 1 1 calc R U . . .
C37 C 0.8205(3) 0.5020(3) 0.1076(2) 0.0438(17) Uani 1 1 d . . . . .
H37 H 0.832834 0.469563 0.107034 0.053 Uiso 1 1 calc R U . . .
C92 C 0.6393(3) 0.8662(3) 0.2604(3) 0.052(2) Uani 1 1 d . . . . .
H92A H 0.617002 0.864596 0.227187 0.079 Uiso 1 1 calc R U . . .
H92B H 0.671816 0.875714 0.264389 0.079 Uiso 1 1 calc R U . . .
H92C H 0.627407 0.891036 0.275462 0.079 Uiso 1 1 calc R U . . .
C77 C 0.8761(3) 0.5128(2) 0.2451(2) 0.0346(14) Uani 1 1 d . . . . .
C78 C 0.8260(3) 0.5052(2) 0.2166(2) 0.0346(14) Uani 1 1 d . . . . .
H78 H 0.815175 0.475843 0.198239 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6106(2) 0.5381(2) 0.0887(2) 0.0327(14) Uani 1 1 d . . . . .
H24A H 0.604313 0.529671 0.115680 0.039 Uiso 1 1 calc R U . . .
H24B H 0.590669 0.515480 0.062804 0.039 Uiso 1 1 calc R U . . .
C84 C 0.8565(3) 0.7266(2) 0.2108(2) 0.0353(14) Uani 1 1 d . . . . .
H84 H 0.870086 0.722120 0.189567 0.042 Uiso 1 1 calc R U . . .
C67 C 0.9013(3) 0.8021(3) 0.5397(2) 0.0388(15) Uani 1 1 d . . . . .
H67 H 0.887423 0.830489 0.547176 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8355(3) 0.5561(3) 0.4684(2) 0.0381(15) Uani 1 1 d . . . . .
C41 C 0.4444(3) 0.6106(3) -0.0287(2) 0.0379(15) Uani 1 1 d . . . . .
H41 H 0.414645 0.624085 -0.031133 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7699(3) 0.5100(3) 0.0871(2) 0.0399(16) Uani 1 1 d . . . . .
H38 H 0.748330 0.483071 0.072155 0.048 Uiso 1 1 calc R U . . .
C47 C 0.5724(3) 0.6889(3) 0.1720(2) 0.0394(15) Uani 1 1 d . . . . .
H47 H 0.583148 0.720082 0.187221 0.047 Uiso 1 1 calc R U . . .
C95 C 0.6589(3) 0.4846(2) 0.2411(2) 0.0323(14) Uani 1 1 d . . . . .
C3 C 0.6803(3) 0.6844(3) 0.0203(2) 0.0401(16) Uani 1 1 d . . . . .
C81 C 0.8148(3) 0.7367(2) 0.2717(2) 0.0340(14) Uani 1 1 d . . . . .
H81 H 0.800720 0.740374 0.292716 0.041 Uiso 1 1 calc R U . . .
C48 C 0.5419(3) 0.6579(3) 0.1836(2) 0.0439(17) Uani 1 1 d . . . . .
H48 H 0.532776 0.667930 0.207104 0.053 Uiso 1 1 calc R U . . .
C59 C 0.6185(3) 0.6502(3) 0.3560(2) 0.0404(16) Uani 1 1 d . . . . .
H59 H 0.591415 0.669344 0.354003 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8726(3) 0.5541(2) 0.4180(2) 0.0372(15) Uani 1 1 d . . . . .
C55 C 0.7361(3) 0.6292(3) 0.5420(3) 0.0429(17) Uani 1 1 d . . . . .
H55 H 0.711742 0.612093 0.547167 0.051 Uiso 1 1 calc R U . . .
C54 C 0.7758(3) 0.6520(3) 0.5798(3) 0.0460(18) Uani 1 1 d . . . . .
H54 H 0.778105 0.649962 0.610274 0.055 Uiso 1 1 calc R U . . .
C80 C 0.9581(3) 0.4802(3) 0.2788(3) 0.0518(19) Uani 1 1 d . . . . .
H80A H 0.976592 0.452510 0.274326 0.078 Uiso 1 1 calc R U . . .
H80B H 0.971965 0.512121 0.275292 0.078 Uiso 1 1 calc R U . . .
H80C H 0.959695 0.478223 0.309948 0.078 Uiso 1 1 calc R U . . .
C13 C 0.8299(3) 0.5381(3) 0.4232(2) 0.0395(16) Uani 1 1 d . . . . .
C49 C 0.5248(3) 0.6117(3) 0.1599(2) 0.0420(16) Uani 1 1 d . . . . .
H49 H 0.504190 0.590964 0.167566 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6384(3) 0.7671(3) 0.0931(3) 0.0492(19) Uani 1 1 d . . . . .
H10A H 0.607095 0.761925 0.093941 0.074 Uiso 1 1 calc R U . . .
H10B H 0.639190 0.800600 0.080991 0.074 Uiso 1 1 calc R U . . .
H10C H 0.664872 0.763880 0.124511 0.074 Uiso 1 1 calc R U . . .
C20 C 0.9048(3) 0.6025(3) 0.5405(2) 0.0465(18) Uani 1 1 d . . . . .
H20A H 0.920022 0.635182 0.542289 0.070 Uiso 1 1 calc R U . . .
H20B H 0.929681 0.578275 0.559556 0.070 Uiso 1 1 calc R U . . .
H20C H 0.880040 0.605330 0.551982 0.070 Uiso 1 1 calc R U . . .
C66 C 0.9475(3) 0.7851(3) 0.5720(2) 0.0404(16) Uani 1 1 d . . . . .
H66 H 0.964252 0.801383 0.601066 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8531(3) 0.5417(3) 0.1289(3) 0.0477(18) Uani 1 1 d . . . . .
H36 H 0.887275 0.536379 0.141720 0.057 Uiso 1 1 calc R U . . .
C21 C 0.9566(3) 0.5960(3) 0.4713(3) 0.0484(18) Uani 1 1 d . . . . .
H21A H 0.957809 0.619472 0.448304 0.073 Uiso 1 1 calc R U . . .
H21B H 0.974602 0.565532 0.471617 0.073 Uiso 1 1 calc R U . . .
H21C H 0.971416 0.611564 0.502116 0.073 Uiso 1 1 calc R U . . .
C28 C 0.6785(3) 0.5425(3) -0.0250(3) 0.0501(19) Uani 1 1 d . . . . .
H28 H 0.700410 0.569537 -0.019943 0.060 Uiso 1 1 calc R U . . .
C61 C 0.6509(3) 0.5787(3) 0.3306(2) 0.0410(16) Uani 1 1 d . . . . .
H61 H 0.645991 0.549688 0.312038 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8851(3) 0.5374(3) 0.3790(3) 0.0484(19) Uani 1 1 d . . . . .
H22A H 0.855584 0.537598 0.349415 0.073 Uiso 1 1 calc R U . . .
H22B H 0.898692 0.503472 0.385387 0.073 Uiso 1 1 calc R U . . .
H22C H 0.909147 0.560384 0.377026 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5516(3) 0.7158(3) 0.0058(3) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.532072 0.693421 -0.019915 0.085 Uiso 1 1 calc R U . . .
H11B H 0.544239 0.750673 -0.004463 0.085 Uiso 1 1 calc R U . . .
H11C H 0.543702 0.709934 0.031917 0.085 Uiso 1 1 calc R U . . .
C31 C 0.6144(3) 0.4608(3) -0.0414(3) 0.0508(19) Uani 1 1 d . . . . .
H31 H 0.592792 0.433386 -0.046700 0.061 Uiso 1 1 calc R U . . .
C60 C 0.6106(3) 0.6075(3) 0.3269(2) 0.0417(16) Uani 1 1 d . . . . .
H60 H 0.578603 0.598501 0.305181 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8041(3) 0.5395(3) 0.4914(3) 0.0485(18) Uani 1 1 d . . . . .
H19A H 0.808903 0.562276 0.517021 0.073 Uiso 1 1 calc R U . . .
H19B H 0.813294 0.505450 0.503523 0.073 Uiso 1 1 calc R U . . .
H19C H 0.769800 0.539946 0.468610 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5999(4) 0.6551(3) -0.0528(2) 0.057(2) Uani 1 1 d . . . . .
H12A H 0.614750 0.622978 -0.054004 0.085 Uiso 1 1 calc R U . . .
H12B H 0.601649 0.677900 -0.075973 0.085 Uiso 1 1 calc R U . . .
H12C H 0.565716 0.649806 -0.059473 0.085 Uiso 1 1 calc R U . . .
C9 C 0.7399(3) 0.7362(3) 0.0941(3) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.743439 0.734762 0.125967 0.082 Uiso 1 1 calc R U . . .
H9B H 0.742069 0.771029 0.085668 0.082 Uiso 1 1 calc R U . . .
H9C H 0.765821 0.716517 0.091834 0.082 Uiso 1 1 calc R U . . .
C86 C 0.9256(3) 0.8013(3) 0.2127(3) 0.059(2) Uani 1 1 d . . . . .
H86A H 0.900960 0.800207 0.180294 0.088 Uiso 1 1 calc R U . . .
H86B H 0.945080 0.770606 0.220146 0.088 Uiso 1 1 calc R U . . .
H86C H 0.946884 0.830324 0.217305 0.088 Uiso 1 1 calc R U . . .
O03W O 0.8918(3) 0.5694(4) 0.0392(3) 0.099(3) Uani 1 1 d . . . . .
C30 C 0.6288(4) 0.4750(3) -0.0755(3) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.616495 0.457761 -0.104294 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7929(4) 0.4988(3) 0.3934(3) 0.054(2) Uani 1 1 d . . . . .
H18A H 0.765178 0.498435 0.400912 0.081 Uiso 1 1 calc R U . . .
H18B H 0.808408 0.465732 0.399601 0.081 Uiso 1 1 calc R U . . .
H18C H 0.781605 0.507056 0.360438 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7177(4) 0.6720(3) 0.0021(3) 0.058(2) Uani 1 1 d . . . . .
H8A H 0.745398 0.654321 0.026266 0.087 Uiso 1 1 calc R U . . .
H8B H 0.729187 0.703003 -0.006103 0.087 Uiso 1 1 calc R U . . .
H8C H 0.702612 0.650605 -0.025447 0.087 Uiso 1 1 calc R U . . .
C29 C 0.6612(4) 0.5146(3) -0.0669(3) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.671953 0.523155 -0.089593 0.071 Uiso 1 1 calc R U . . .
F041 F 0.5210(4) 0.8787(3) 0.1186(6) 0.197(7) Uani 1 1 d . . . . .
C042 C 0.9335(4) 0.5451(5) 0.0423(6) 0.107(5) Uani 1 1 d . . . . .
H04A H 0.949221 0.563698 0.025742 0.129 Uiso 1 1 calc R U . . .
H04B H 0.926459 0.510457 0.030254 0.129 Uiso 1 1 calc R U . . .
C043 C 0.7882(4) 0.8570(3) 0.1759(4) 0.072(3) Uani 1 1 d . . . . .
H04K H 0.793738 0.820392 0.178193 0.086 Uiso 1 1 calc R U . . .
H04L H 0.807001 0.871505 0.207228 0.086 Uiso 1 1 calc R U . . .
C044 C 0.9105(5) 0.6718(5) 0.0984(5) 0.097(4) Uani 1 1 d . . . . .
H04O H 0.937027 0.671493 0.130412 0.116 Uiso 1 1 calc R U . . .
H04P H 0.896247 0.637733 0.091072 0.116 Uiso 1 1 calc R U . . .
C045 C 0.9691(5) 0.5465(10) 0.1029(6) 0.188(12) Uani 1 1 d . . . . .
H04C H 1.000193 0.529652 0.110818 0.282 Uiso 1 1 calc R U . . .
H04D H 0.951685 0.529220 0.118138 0.282 Uiso 1 1 calc R U . . .
H04E H 0.975069 0.581301 0.113556 0.282 Uiso 1 1 calc R U . . .
C046 C 0.8607(7) 0.5881(6) -0.0088(4) 0.122(6) Uani 1 1 d . . . . .
H04F H 0.881129 0.609473 -0.018334 0.146 Uiso 1 1 calc R U . . .
H04G H 0.850454 0.558847 -0.029894 0.146 Uiso 1 1 calc R U . . .
C048 C 0.8173(5) 0.6163(8) -0.0161(5) 0.128(7) Uani 1 1 d . . . . .
H04H H 0.797588 0.621667 -0.049448 0.192 Uiso 1 1 calc R U . . .
H04I H 0.826767 0.648651 -0.000296 0.192 Uiso 1 1 calc R U . . .
H04J H 0.798285 0.597457 -0.003486 0.192 Uiso 1 1 calc R U . . .
C049 C 0.5275(9) 0.8279(8) 0.3266(9) 0.180(10) Uani 1 1 d . . . . .
H04M H 0.527224 0.826214 0.357391 0.216 Uiso 1 1 calc R U . . .
H04N H 0.493409 0.832629 0.303021 0.216 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 2.008(5) . ?
Ru1 N1 2.025(5) . ?
Ru1 N5 2.090(5) . ?
Ru1 N3 2.101(6) . ?
Ru1 N4 2.102(6) . ?
Ru1 N6 2.118(5) . ?
Fe1 C1 1.873(6) . ?
Fe1 C4 2.130(6) . ?
Fe1 C7 2.133(7) . ?
Fe1 C3 2.141(6) . ?
Fe1 C5 2.142(7) . ?
Fe1 C6 2.157(7) . ?
Fe1 P2 2.2090(19) . ?
Fe1 P1 2.2269(19) . ?
Fe2 C2 1.875(6) . ?
Fe2 C16 2.133(7) . ?
Fe2 C17 2.137(6) . ?
Fe2 C15 2.151(6) . ?
Fe2 C13 2.153(7) . ?
Fe2 C14 2.182(6) . ?
Fe2 P3 2.2351(19) . ?
Fe2 P4 2.2480(18) . ?
P3 C57 1.826(7) . ?
P3 C51 1.832(6) . ?
P3 C25 1.866(7) . ?
P4 C26 1.829(6) . ?
P4 C69 1.830(6) . ?
P4 C63 1.837(6) . ?
P2 C45 1.837(6) . ?
P2 C39 1.850(6) . ?
P2 C24 1.868(6) . ?
P1 C33 1.832(7) . ?
P1 C23 1.838(6) . ?
P1 C27 1.843(7) . ?
P008 F011 1.562(5) . ?
P008 F00W 1.572(5) . ?
P008 F00Q 1.578(5) . ?
P008 F01D 1.583(6) . ?
P008 F00M 1.596(5) . ?
P008 F00L 1.597(4) . ?
P009 F012 1.570(6) . ?
P009 F012 1.570(6) 2_755 ?
P009 F015 1.575(6) . ?
P009 F015 1.575(6) 2_755 ?
P009 F01B 1.576(6) 2_755 ?
P009 F01B 1.576(6) . ?
P00A F041 1.540(8) . ?
P00A F01V 1.552(6) . ?
P00A F018 1.559(6) . ?
P00A F01G 1.567(6) . ?
P00A F017 1.575(6) . ?
P00A F00T 1.589(5) . ?
P00B F00K 1.590(7) . ?
P00B F00O 1.593(5) 2_655 ?
P00B F00O 1.593(5) . ?
P00B F00P 1.606(5) 2_655 ?
P00B F00P 1.606(5) . ?
P00B F00I 1.616(7) . ?
Cl00 C043 1.742(11) . ?
Cl1 C049 1.79(2) . ?
Cl2 C043 1.752(12) . ?
Cl3 C044 1.739(14) . ?
Cl4 C044 1.788(14) . ?
Cl5 C049 1.70(2) . ?
O4 C95 1.338(8) . ?
O4 C98 1.434(8) . ?
O3 C89 1.335(8) . ?
O3 C92 1.461(9) . ?
O1 C77 1.335(8) . ?
O1 C80 1.430(9) . ?
O2 C83 1.349(8) . ?
O2 C86 1.436(10) . ?
N2 C2 1.180(8) . ?
N6 C97 1.324(8) . ?
N6 C93 1.369(8) . ?
N5 C87 1.334(8) . ?
N5 C91 1.351(8) . ?
N1 C1 1.190(8) . ?
N3 C75 1.323(8) . ?
N3 C79 1.352(8) . ?
N4 C85 1.334(9) . ?
N4 C81 1.349(8) . ?
C33 C38 1.394(10) . ?
C33 C34 1.411(10) . ?
C57 C62 1.392(10) . ?
C57 C58 1.404(10) . ?
C45 C46 1.379(9) . ?
C45 C50 1.414(9) . ?
C69 C74 1.384(9) . ?
C69 C70 1.409(9) . ?
C63 C64 1.387(9) . ?
C63 C68 1.403(9) . ?
C15 C16 1.419(10) . ?
C15 C14 1.429(10) . ?
C15 C20 1.508(9) . ?
C97 C96 1.380(9) . ?
C64 C65 1.398(9) . ?
C74 C73 1.371(10) . ?
C25 C26 1.527(9) . ?
C94 C93 1.346(9) . ?
C94 C95 1.381(10) . ?
C44 C43 1.378(10) . ?
C44 C39 1.398(9) . ?
C90 C91 1.380(9) . ?
C90 C89 1.388(9) . ?
C68 C67 1.390(9) . ?
C27 C32 1.389(10) . ?
C27 C28 1.389(10) . ?
C62 C61 1.387(10) . ?
C96 C95 1.394(9) . ?
C75 C76 1.390(10) . ?
C76 C77 1.386(9) . ?
C51 C56 1.384(10) . ?
C51 C52 1.394(10) . ?
C34 C35 1.365(10) . ?
C65 C66 1.384(10) . ?
C32 C31 1.391(10) . ?
C46 C47 1.389(9) . ?
C50 C49 1.378(10) . ?
C88 C87 1.375(9) . ?
C88 C89 1.394(9) . ?
C39 C40 1.379(10) . ?
C79 C78 1.374(9) . ?
C7 C6 1.422(10) . ?
C7 C3 1.435(11) . ?
C7 C12 1.507(10) . ?
C42 C41 1.382(10) . ?
C42 C43 1.390(10) . ?
C6 C5 1.416(10) . ?
C6 C11 1.499(11) . ?
C40 C41 1.387(9) . ?
C56 C55 1.390(10) . ?
C5 C4 1.419(11) . ?
C5 C10 1.499(10) . ?
C70 C71 1.372(10) . ?
C52 C53 1.387(9) . ?
C4 C3 1.419(10) . ?
C4 C9 1.491(10) . ?
C35 C36 1.396(11) . ?
C71 C72 1.398(10) . ?
C16 C17 1.416(10) . ?
C16 C21 1.498(11) . ?
C85 C84 1.384(9) . ?
C73 C72 1.378(10) . ?
C53 C54 1.397(11) . ?
C23 C24 1.519(9) . ?
C83 C82 1.381(10) . ?
C83 C84 1.391(10) . ?
C58 C59 1.371(10) . ?
C82 C81 1.373(10) . ?
C37 C38 1.378(11) . ?
C37 C36 1.380(11) . ?
C77 C78 1.381(10) . ?
C67 C66 1.380(11) . ?
C14 C13 1.432(9) . ?
C14 C19 1.480(10) . ?
C47 C48 1.384(11) . ?
C3 C8 1.501(11) . ?
C48 C49 1.393(11) . ?
C59 C60 1.397(11) . ?
C17 C13 1.424(11) . ?
C17 C22 1.494(9) . ?
C55 C54 1.390(12) . ?
C13 C18 1.500(11) . ?
C28 C29 1.390(10) . ?
C61 C60 1.383(11) . ?
C31 C30 1.369(12) . ?
O03W C042 1.366(13) . ?
O03W C046 1.462(16) . ?
C30 C29 1.364(13) . ?
C042 C045 1.73(2) . ?
C046 C048 1.42(2) . ?

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 N1 176.5(2) . . ?
N2 Ru1 N5 89.1(2) . . ?
N1 Ru1 N5 88.8(2) . . ?
N2 Ru1 N3 89.4(2) . . ?
N1 Ru1 N3 92.9(2) . . ?
N5 Ru1 N3 176.3(2) . . ?
N2 Ru1 N4 93.0(2) . . ?
N1 Ru1 N4 89.7(2) . . ?
N5 Ru1 N4 89.0(2) . . ?
N3 Ru1 N4 87.8(2) . . ?
N2 Ru1 N6 87.4(2) . . ?
N1 Ru1 N6 90.0(2) . . ?
N5 Ru1 N6 94.9(2) . . ?
N3 Ru1 N6 88.4(2) . . ?
N4 Ru1 N6 176.1(2) . . ?
C1 Fe1 C4 91.9(3) . . ?
C1 Fe1 C7 157.0(3) . . ?
C4 Fe1 C7 65.2(3) . . ?
C1 Fe1 C3 122.5(3) . . ?
C4 Fe1 C3 38.8(3) . . ?
C7 Fe1 C3 39.2(3) . . ?
C1 Fe1 C5 96.0(3) . . ?
C4 Fe1 C5 38.8(3) . . ?
C7 Fe1 C5 64.8(3) . . ?
C3 Fe1 C5 65.0(3) . . ?
C1 Fe1 C6 130.3(3) . . ?
C4 Fe1 C6 64.9(3) . . ?
C7 Fe1 C6 38.7(3) . . ?
C3 Fe1 C6 65.1(3) . . ?
C5 Fe1 C6 38.5(3) . . ?
C1 Fe1 P2 90.4(2) . . ?
C4 Fe1 P2 151.8(2) . . ?
C7 Fe1 P2 108.3(2) . . ?
C3 Fe1 P2 146.9(2) . . ?
C5 Fe1 P2 113.1(2) . . ?
C6 Fe1 P2 92.63(19) . . ?
C1 Fe1 P1 86.68(19) . . ?
C4 Fe1 P1 122.8(2) . . ?
C7 Fe1 P1 107.5(2) . . ?
C3 Fe1 P1 98.0(2) . . ?
C5 Fe1 P1 161.3(2) . . ?
C6 Fe1 P1 142.99(19) . . ?
P2 Fe1 P1 85.32(7) . . ?
C2 Fe2 C16 120.0(3) . . ?
C2 Fe2 C17 90.8(3) . . ?
C16 Fe2 C17 38.7(3) . . ?
C2 Fe2 C15 155.6(3) . . ?
C16 Fe2 C15 38.7(3) . . ?
C17 Fe2 C15 64.8(2) . . ?
C2 Fe2 C13 97.0(3) . . ?
C16 Fe2 C13 65.1(3) . . ?
C17 Fe2 C13 38.8(3) . . ?
C15 Fe2 C13 65.0(3) . . ?
C2 Fe2 C14 132.7(3) . . ?
C16 Fe2 C14 64.5(3) . . ?
C17 Fe2 C14 64.4(3) . . ?
C15 Fe2 C14 38.5(3) . . ?
C13 Fe2 C14 38.6(2) . . ?
C2 Fe2 P3 93.31(19) . . ?
C16 Fe2 P3 146.65(19) . . ?
C17 Fe2 P3 151.4(2) . . ?
C15 Fe2 P3 108.51(19) . . ?
C13 Fe2 P3 112.7(2) . . ?
C14 Fe2 P3 92.7(2) . . ?
C2 Fe2 P4 86.67(19) . . ?
C16 Fe2 P4 97.9(2) . . ?
C17 Fe2 P4 124.0(2) . . ?
C15 Fe2 P4 105.7(2) . . ?
C13 Fe2 P4 162.1(2) . . ?
C14 Fe2 P4 140.58(19) . . ?
P3 Fe2 P4 84.43(7) . . ?
C57 P3 C51 102.3(3) . . ?
C57 P3 C25 102.9(3) . . ?
C51 P3 C25 102.9(3) . . ?
C57 P3 Fe2 118.3(2) . . ?
C51 P3 Fe2 119.0(2) . . ?
C25 P3 Fe2 109.2(2) . . ?
C26 P4 C69 104.0(3) . . ?
C26 P4 C63 103.4(3) . . ?
C69 P4 C63 100.0(3) . . ?
C26 P4 Fe2 104.1(2) . . ?
C69 P4 Fe2 119.2(2) . . ?
C63 P4 Fe2 123.7(2) . . ?
C45 P2 C39 101.6(3) . . ?
C45 P2 C24 102.7(3) . . ?
C39 P2 C24 101.6(3) . . ?
C45 P2 Fe1 119.0(2) . . ?
C39 P2 Fe1 119.8(2) . . ?
C24 P2 Fe1 109.5(2) . . ?
C33 P1 C23 102.5(3) . . ?
C33 P1 C27 100.1(3) . . ?
C23 P1 C27 102.7(3) . . ?
C33 P1 Fe1 120.1(2) . . ?
C23 P1 Fe1 104.7(2) . . ?
C27 P1 Fe1 123.8(2) . . ?
F011 P008 F00W 93.5(4) . . ?
F011 P008 F00Q 90.5(3) . . ?
F00W P008 F00Q 89.6(3) . . ?
F011 P008 F01D 175.8(4) . . ?
F00W P008 F01D 90.4(4) . . ?
F00Q P008 F01D 91.2(4) . . ?
F011 P008 F00M 90.9(3) . . ?
F00W P008 F00M 91.8(3) . . ?
F00Q P008 F00M 177.9(3) . . ?
F01D P008 F00M 87.3(3) . . ?
F011 P008 F00L 87.7(3) . . ?
F00W P008 F00L 178.8(4) . . ?
F00Q P008 F00L 90.1(3) . . ?
F01D P008 F00L 88.5(3) . . ?
F00M P008 F00L 88.4(3) . . ?
F012 P009 F012 88.2(5) . 2_755 ?
F012 P009 F015 88.7(4) . . ?
F012 P009 F015 91.4(4) 2_755 . ?
F012 P009 F015 91.4(4) . 2_755 ?
F012 P009 F015 88.7(4) 2_755 2_755 ?
F015 P009 F015 179.8(5) . 2_755 ?
F012 P009 F01B 90.9(4) . 2_755 ?
F012 P009 F01B 178.9(4) 2_755 2_755 ?
F015 P009 F01B 89.2(4) . 2_755 ?
F015 P009 F01B 90.7(4) 2_755 2_755 ?
F012 P009 F01B 178.9(4) . . ?
F012 P009 F01B 90.9(4) 2_755 . ?
F015 P009 F01B 90.7(4) . . ?
F015 P009 F01B 89.2(4) 2_755 . ?
F01B P009 F01B 89.9(7) 2_755 . ?
F041 P00A F01V 176.9(7) . . ?
F041 P00A F018 89.8(6) . . ?
F01V P00A F018 93.3(5) . . ?
F041 P00A F01G 89.0(6) . . ?
F01V P00A F01G 88.0(5) . . ?
F018 P00A F01G 178.6(5) . . ?
F041 P00A F017 88.9(6) . . ?
F01V P00A F017 90.4(4) . . ?
F018 P00A F017 88.0(3) . . ?
F01G P00A F017 91.5(3) . . ?
F041 P00A F00T 91.7(6) . . ?
F01V P00A F00T 89.0(3) . . ?
F018 P00A F00T 91.9(3) . . ?
F01G P00A F00T 88.6(3) . . ?
F017 P00A F00T 179.4(4) . . ?
F00K P00B F00O 90.0(2) . 2_655 ?
F00K P00B F00O 90.0(2) . . ?
F00O P00B F00O 179.9(4) 2_655 . ?
F00K P00B F00P 90.3(2) . 2_655 ?
F00O P00B F00P 90.3(3) 2_655 2_655 ?
F00O P00B F00P 89.7(3) . 2_655 ?
F00K P00B F00P 90.3(2) . . ?
F00O P00B F00P 89.7(3) 2_655 . ?
F00O P00B F00P 90.3(3) . . ?
F00P P00B F00P 179.5(4) 2_655 . ?
F00K P00B F00I 180.0 . . ?
F00O P00B F00I 90.0(2) 2_655 . ?
F00O P00B F00I 90.0(2) . . ?
F00P P00B F00I 89.7(2) 2_655 . ?
F00P P00B F00I 89.7(2) . . ?
C95 O4 C98 118.4(5) . . ?
C89 O3 C92 117.2(6) . . ?
C77 O1 C80 117.6(6) . . ?
C83 O2 C86 117.9(6) . . ?
C2 N2 Ru1 175.0(5) . . ?
C97 N6 C93 116.9(5) . . ?
C97 N6 Ru1 125.1(4) . . ?
C93 N6 Ru1 117.6(4) . . ?
C87 N5 C91 117.0(5) . . ?
C87 N5 Ru1 121.9(4) . . ?
C91 N5 Ru1 120.1(4) . . ?
C1 N1 Ru1 175.3(5) . . ?
C75 N3 C79 116.7(6) . . ?
C75 N3 Ru1 120.2(4) . . ?
C79 N3 Ru1 123.1(4) . . ?
C85 N4 C81 116.4(6) . . ?
C85 N4 Ru1 119.8(4) . . ?
C81 N4 Ru1 123.7(5) . . ?
C38 C33 C34 118.8(6) . . ?
C38 C33 P1 120.9(5) . . ?
C34 C33 P1 120.3(5) . . ?
C62 C57 C58 118.5(6) . . ?
C62 C57 P3 121.2(5) . . ?
C58 C57 P3 120.3(5) . . ?
C46 C45 C50 119.1(6) . . ?
C46 C45 P2 120.7(5) . . ?
C50 C45 P2 120.2(5) . . ?
C74 C69 C70 118.7(6) . . ?
C74 C69 P4 121.5(5) . . ?
C70 C69 P4 119.8(5) . . ?
C64 C63 C68 118.0(6) . . ?
C64 C63 P4 119.9(5) . . ?
C68 C63 P4 122.1(5) . . ?
C16 C15 C14 107.8(6) . . ?
C16 C15 C20 126.0(7) . . ?
C14 C15 C20 124.8(6) . . ?
C16 C15 Fe2 70.0(4) . . ?
C14 C15 Fe2 71.9(4) . . ?
C20 C15 Fe2 134.0(5) . . ?
N6 C97 C96 123.8(6) . . ?
C63 C64 C65 121.6(6) . . ?
C73 C74 C69 121.7(6) . . ?
C26 C25 P3 110.7(4) . . ?
C93 C94 C95 120.7(6) . . ?
C43 C44 C39 120.4(7) . . ?
C91 C90 C89 118.1(6) . . ?
C67 C68 C63 119.8(6) . . ?
C32 C27 C28 118.1(6) . . ?
C32 C27 P1 122.5(5) . . ?
C28 C27 P1 119.4(5) . . ?
C61 C62 C57 120.9(7) . . ?
C97 C96 C95 118.7(6) . . ?
N3 C75 C76 124.7(6) . . ?
C94 C93 N6 122.5(6) . . ?
C77 C76 C75 117.6(6) . . ?
C56 C51 C52 119.0(6) . . ?
C56 C51 P3 122.6(5) . . ?
C52 C51 P3 118.2(5) . . ?
C35 C34 C33 120.0(7) . . ?
C66 C65 C64 119.8(7) . . ?
C27 C32 C31 121.2(7) . . ?
C45 C46 C47 120.6(7) . . ?
N5 C91 C90 123.9(6) . . ?
C49 C50 C45 120.0(7) . . ?
C87 C88 C89 119.2(6) . . ?
C40 C39 C44 118.8(6) . . ?
C40 C39 P2 123.7(5) . . ?
C44 C39 P2 117.5(5) . . ?
N1 C1 Fe1 177.3(6) . . ?
N3 C79 C78 122.8(6) . . ?
C6 C7 C3 108.2(6) . . ?
C6 C7 C12 126.0(7) . . ?
C3 C7 C12 124.8(7) . . ?
C6 C7 Fe1 71.5(4) . . ?
C3 C7 Fe1 70.7(4) . . ?
C12 C7 Fe1 132.5(5) . . ?
O3 C89 C90 126.1(6) . . ?
O3 C89 C88 115.6(6) . . ?
C90 C89 C88 118.4(6) . . ?
C41 C42 C43 119.7(6) . . ?
C44 C43 C42 120.3(6) . . ?
C5 C6 C7 107.7(6) . . ?
C5 C6 C11 124.5(7) . . ?
C7 C6 C11 127.3(7) . . ?
C5 C6 Fe1 70.2(4) . . ?
C7 C6 Fe1 69.8(4) . . ?
C11 C6 Fe1 131.4(5) . . ?
C25 C26 P4 109.5(4) . . ?
C39 C40 C41 121.1(6) . . ?
C51 C56 C55 120.7(7) . . ?
C6 C5 C4 108.4(6) . . ?
C6 C5 C10 125.2(7) . . ?
C4 C5 C10 125.2(7) . . ?
C6 C5 Fe1 71.3(4) . . ?
C4 C5 Fe1 70.1(4) . . ?
C10 C5 Fe1 134.0(5) . . ?
N5 C87 C88 123.2(6) . . ?
C71 C70 C69 119.8(6) . . ?
C53 C52 C51 120.8(7) . . ?
C5 C4 C3 108.4(6) . . ?
C5 C4 C9 124.6(7) . . ?
C3 C4 C9 126.4(7) . . ?
C5 C4 Fe1 71.1(4) . . ?
C3 C4 Fe1 71.0(4) . . ?
C9 C4 Fe1 130.5(5) . . ?
C34 C35 C36 120.9(7) . . ?
C70 C71 C72 120.2(7) . . ?
C17 C16 C15 108.3(6) . . ?
C17 C16 C21 124.2(6) . . ?
C15 C16 C21 125.7(6) . . ?
C17 C16 Fe2 70.8(4) . . ?
C15 C16 Fe2 71.4(4) . . ?
C21 C16 Fe2 135.7(5) . . ?
N4 C85 C84 124.4(6) . . ?
C74 C73 C72 119.4(6) . . ?
N2 C2 Fe2 177.8(6) . . ?
C52 C53 C54 119.8(7) . . ?
C24 C23 P1 109.8(4) . . ?
O2 C83 C82 116.5(6) . . ?
O2 C83 C84 125.3(7) . . ?
C82 C83 C84 118.2(6) . . ?
C59 C58 C57 120.5(7) . . ?
C81 C82 C83 119.6(6) . . ?
C73 C72 C71 120.2(7) . . ?
C38 C37 C36 120.8(7) . . ?
O1 C77 C78 117.3(6) . . ?
O1 C77 C76 124.1(6) . . ?
C78 C77 C76 118.6(6) . . ?
C79 C78 C77 119.5(6) . . ?
C23 C24 P2 111.1(4) . . ?
C85 C84 C83 118.1(6) . . ?
C66 C67 C68 121.7(6) . . ?
C15 C14 C13 107.9(6) . . ?
C15 C14 C19 126.9(6) . . ?
C13 C14 C19 124.3(7) . . ?
C15 C14 Fe2 69.6(4) . . ?
C13 C14 Fe2 69.6(4) . . ?
C19 C14 Fe2 134.6(5) . . ?
C42 C41 C40 119.8(7) . . ?
C37 C38 C33 120.2(7) . . ?
C48 C47 C46 120.2(7) . . ?
O4 C95 C94 116.7(6) . . ?
O4 C95 C96 125.9(6) . . ?
C94 C95 C96 117.4(6) . . ?
C4 C3 C7 107.3(6) . . ?
C4 C3 C8 124.2(7) . . ?
C7 C3 C8 127.4(7) . . ?
C4 C3 Fe1 70.1(4) . . ?
C7 C3 Fe1 70.1(4) . . ?
C8 C3 Fe1 134.7(5) . . ?
N4 C81 C82 123.2(6) . . ?
C47 C48 C49 119.8(7) . . ?
C58 C59 C60 120.6(7) . . ?
C16 C17 C13 108.5(6) . . ?
C16 C17 C22 126.2(7) . . ?
C13 C17 C22 124.9(7) . . ?
C16 C17 Fe2 70.5(4) . . ?
C13 C17 Fe2 71.2(4) . . ?
C22 C17 Fe2 130.0(5) . . ?
C56 C55 C54 120.1(7) . . ?
C55 C54 C53 119.6(6) . . ?
C17 C13 C14 107.4(6) . . ?
C17 C13 C18 125.6(7) . . ?
C14 C13 C18 125.3(7) . . ?
C17 C13 Fe2 70.0(4) . . ?
C14 C13 Fe2 71.8(4) . . ?
C18 C13 Fe2 135.1(5) . . ?
C50 C49 C48 120.2(7) . . ?
C67 C66 C65 118.9(6) . . ?
C37 C36 C35 119.1(7) . . ?
C27 C28 C29 119.6(7) . . ?
C60 C61 C62 120.1(7) . . ?
C30 C31 C32 119.7(7) . . ?
C61 C60 C59 119.4(7) . . ?
C042 O03W C046 112.3(12) . . ?
C29 C30 C31 119.6(7) . . ?
C30 C29 C28 121.6(8) . . ?
O03W C042 C045 99.8(11) . . ?
Cl00 C043 Cl2 112.2(5) . . ?
Cl3 C044 Cl4 109.4(7) . . ?
C048 C046 O03W 117.7(13) . . ?
Cl5 C049 Cl1 115.3(10) . . ?

_refine_diff_density_max         4.383
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.142

