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

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

data_CCDC2233234
_database_code_depnum_ccdc_archive 'CCDC 2233234'
loop_
_audit_author_name
_audit_author_address
'Yong Wang'
;Hubei Key Laboratory of Drug Synthesis and Optimization, Jingchu University of Technology, Jingmen, 
China
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H86 F12 Fe2 N6 O4 P6 Ru'
_chemical_formula_weight         1918.21

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'
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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.243(16)
_cell_length_b                   13.466(17)
_cell_length_c                   15.947(19)
_cell_angle_alpha                90.274(9)
_cell_angle_beta                 107.892(14)
_cell_angle_gamma                111.689(9)
_cell_volume                     2116(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6614
_cell_measurement_theta_min      2.0603
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.709
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            24949
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.709
_diffrn_reflns_theta_max         27.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9351
_reflns_number_gt                5854
_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       'CrystalClear (Rigaku Inc., 2016)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1165P)²] 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         9351
_refine_ls_number_parameters     538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2199
_refine_ls_wR_factor_gt          0.1921
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_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 0.500000 0.500000 0.500000 0.02839(17) Uani 1 2 d S . P . .
FE1 Fe 0.41160(7) 0.16188(6) 0.29875(4) 0.0308(2) Uani 1 1 d . . . . .
C1 C 0.4430(4) 0.3660(4) 0.4100(3) 0.0300(10) Uani 1 1 d . . . . .
C2 C 0.5022(5) 0.6978(4) 0.4049(3) 0.0351(11) Uani 1 1 d . . . . .
H2A H 0.559896 0.732907 0.461293 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4750(5) 0.7610(4) 0.3387(3) 0.0401(12) Uani 1 1 d . . . . .
H3A H 0.514183 0.835874 0.350937 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3866(5) 0.7094(4) 0.2525(3) 0.0341(11) Uani 1 1 d . . . . .
C5 C 0.2825(7) 0.7198(5) 0.0988(4) 0.0527(16) Uani 1 1 d . . . . .
H5A H 0.271585 0.772908 0.060609 0.079 Uiso 1 1 calc R U . . .
H5B H 0.328899 0.682318 0.078941 0.079 Uiso 1 1 calc R U . . .
H5C H 0.194861 0.669225 0.097078 0.079 Uiso 1 1 calc R U . . .
C6 C 0.3317(5) 0.5966(4) 0.2395(3) 0.0364(11) Uani 1 1 d . . . . .
H6A H 0.271774 0.559007 0.184311 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3674(5) 0.5412(4) 0.3099(3) 0.0340(11) Uani 1 1 d . . . . .
H7A H 0.331850 0.466299 0.299372 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8141(5) 0.5865(4) 0.5626(3) 0.0359(11) Uani 1 1 d . . . . .
H8A H 0.805099 0.588983 0.618562 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9438(5) 0.6187(5) 0.5582(3) 0.0407(12) Uani 1 1 d . . . . .
H9A H 1.018995 0.643302 0.609805 0.049 Uiso 1 1 calc R U . . .
C10 C 0.9599(5) 0.6138(5) 0.4752(4) 0.0405(12) Uani 1 1 d . . . . .
C11 C 1.1127(6) 0.6534(6) 0.3896(4) 0.0599(18) Uani 1 1 d . . . . .
H11A H 1.207999 0.677065 0.398875 0.090 Uiso 1 1 calc R U . . .
H11B H 1.065425 0.583641 0.354396 0.090 Uiso 1 1 calc R U . . .
H11C H 1.079051 0.703839 0.359096 0.090 Uiso 1 1 calc R U . . .
C12 C 0.8433(5) 0.5752(4) 0.3995(3) 0.0390(12) Uani 1 1 d . . . . .
H12A H 0.849912 0.569757 0.343073 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7176(5) 0.5451(4) 0.4109(3) 0.0350(11) Uani 1 1 d . . . . .
H13A H 0.640577 0.518752 0.360487 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5607(6) 0.1414(5) 0.4075(4) 0.0490(15) Uani 1 1 d . . . . .
H14A H 0.574044 0.156440 0.470654 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4777(6) 0.0424(5) 0.3517(4) 0.0447(13) Uani 1 1 d . . . . .
H15A H 0.422371 -0.023095 0.370140 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4873(5) 0.0520(4) 0.2642(4) 0.0405(12) Uani 1 1 d . . . . .
H16A H 0.442522 -0.004893 0.213073 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5819(5) 0.1610(5) 0.2678(4) 0.0444(13) Uani 1 1 d . . . . .
H17A H 0.610720 0.192302 0.218495 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6256(5) 0.2143(5) 0.3548(4) 0.0475(14) Uani 1 1 d . . . . .
H18A H 0.689584 0.289278 0.375775 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1304(5) 0.1692(5) 0.1512(4) 0.0408(12) Uani 1 1 d . . . . .
H19A H 0.105598 0.226128 0.123840 0.049 Uiso 1 1 calc R U . . .
H19B H 0.072920 0.101828 0.112310 0.049 Uiso 1 1 calc R U . . .
C20 C 0.1092(5) 0.1613(4) 0.2430(4) 0.0411(12) Uani 1 1 d . . . . .
H20A H 0.013502 0.126434 0.235680 0.049 Uiso 1 1 calc R U . . .
H20B H 0.145023 0.232430 0.276291 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3098(5) 0.1214(4) 0.0697(3) 0.0386(12) Uani 1 1 d . . . . .
C22 C 0.4073(6) 0.1654(5) 0.0273(4) 0.0494(14) Uani 1 1 d . . . . .
H22A H 0.469801 0.236299 0.045237 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4105(7) 0.1030(6) -0.0414(5) 0.0646(19) Uani 1 1 d . . . . .
H23A H 0.475953 0.133401 -0.068248 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3194(6) -0.0024(5) -0.0710(4) 0.0519(15) Uani 1 1 d . . . . .
H24A H 0.321405 -0.042013 -0.118110 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2235(6) -0.0484(5) -0.0278(4) 0.0453(14) Uani 1 1 d . . . . .
H25A H 0.163504 -0.120096 -0.045067 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2178(5) 0.0121(5) 0.0400(4) 0.0434(13) Uani 1 1 d . . . . .
H26A H 0.152520 -0.019229 0.066772 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3791(5) 0.3381(4) 0.1414(3) 0.0339(11) Uani 1 1 d . . . . .
C28 C 0.5152(5) 0.4060(4) 0.1865(3) 0.0396(12) Uani 1 1 d . . . . .
H28A H 0.568156 0.381716 0.231840 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5726(6) 0.5099(5) 0.1643(4) 0.0428(13) Uani 1 1 d . . . . .
H29A H 0.662776 0.554340 0.194146 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4906(6) 0.5448(5) 0.0961(4) 0.0480(14) Uani 1 1 d . . . . .
H30A H 0.526914 0.613524 0.080967 0.058 Uiso 1 1 calc R U . . .
C31 C 0.3559(6) 0.4787(5) 0.0508(4) 0.0464(14) Uani 1 1 d . . . . .
H31A H 0.302755 0.503235 0.005775 0.056 Uiso 1 1 calc R U . . .
C32 C 0.3014(6) 0.3765(4) 0.0728(3) 0.0409(12) Uani 1 1 d . . . . .
H32A H 0.211667 0.332192 0.041753 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1835(5) 0.0698(5) 0.4113(4) 0.0425(13) Uani 1 1 d . . . . .
C34 C 0.2123(6) -0.0090(6) 0.4602(4) 0.0535(16) Uani 1 1 d . . . . .
H34A H 0.235425 -0.058541 0.434922 0.064 Uiso 1 1 calc R U . . .
C35 C 0.2069(6) -0.0147(7) 0.5470(4) 0.064(2) Uani 1 1 d . . . . .
H35A H 0.225664 -0.067616 0.579328 0.077 Uiso 1 1 calc R U . . .
C36 C 0.1720(7) 0.0626(7) 0.5844(5) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.170311 0.061122 0.642337 0.087 Uiso 1 1 calc R U . . .
C37 C 0.1416(7) 0.1379(6) 0.5372(5) 0.065(2) Uani 1 1 d . . . . .
H37A H 0.117255 0.186607 0.562463 0.078 Uiso 1 1 calc R U . . .
C38 C 0.1462(6) 0.1434(5) 0.4491(4) 0.0535(16) Uani 1 1 d . . . . .
H38A H 0.124832 0.195347 0.416775 0.064 Uiso 1 1 calc R U . . .
C39 C 0.0900(5) -0.0584(4) 0.2440(3) 0.0383(11) Uani 1 1 d . . . . .
C40 C 0.1373(6) -0.1326(5) 0.2259(5) 0.0604(18) Uani 1 1 d . . . . .
H40A H 0.230363 -0.112466 0.239561 0.073 Uiso 1 1 calc R U . . .
C41 C 0.0479(7) -0.2408(5) 0.1865(6) 0.069(2) Uani 1 1 d . . . . .
H41A H 0.082178 -0.291095 0.176139 0.083 Uiso 1 1 calc R U . . .
C42 C -0.0887(6) -0.2686(5) 0.1644(4) 0.0516(15) Uani 1 1 d . . . . .
H42A H -0.147933 -0.337841 0.136658 0.062 Uiso 1 1 calc R U . . .
C43 C -0.1389(7) -0.1977(6) 0.1819(6) 0.073(2) Uani 1 1 d . . . . .
H43A H -0.231934 -0.219584 0.169475 0.087 Uiso 1 1 calc R U . . .
C44 C -0.0528(6) -0.0915(6) 0.2186(5) 0.0640(19) Uani 1 1 d . . . . .
H44A H -0.089402 -0.042000 0.226556 0.077 Uiso 1 1 calc R U . . .
N1 N 0.4206(4) 0.2912(3) 0.3614(3) 0.0300(8) Uani 1 1 d . . . . .
N2 N 0.4508(4) 0.5895(3) 0.3929(3) 0.0306(9) Uani 1 1 d . . . . .
N3 N 0.6998(4) 0.5516(3) 0.4911(3) 0.0290(8) Uani 1 1 d . . . . .
P1 P 0.31299(12) 0.19900(11) 0.16679(8) 0.0327(3) Uani 1 1 d . . . . .
P2 P 0.20238(13) 0.07996(11) 0.30127(9) 0.0345(3) Uani 1 1 d . . . . .
P3 P 0.89392(14) 0.37532(12) 0.16361(9) 0.0399(3) Uani 1 1 d . . . . .
F1 F 0.9281(6) 0.4895(4) 0.1298(4) 0.1029(17) Uani 1 1 d . . . . .
F2 F 0.8579(5) 0.2593(4) 0.1960(4) 0.0902(15) Uani 1 1 d . . . . .
F3 F 1.0460(4) 0.4127(4) 0.2299(3) 0.0863(16) Uani 1 1 d . . . . .
F4 F 0.9387(4) 0.3334(4) 0.0880(3) 0.0667(11) Uani 1 1 d . . . . .
F5 F 0.8470(4) 0.4133(4) 0.2393(3) 0.0756(13) Uani 1 1 d . . . . .
F6 F 0.7412(4) 0.3366(4) 0.0965(3) 0.0847(15) Uani 1 1 d . . . . .
O1 O 0.3613(4) 0.7725(3) 0.1894(2) 0.0479(10) Uani 1 1 d . . . . .
O2 O 1.0908(4) 0.6466(4) 0.4749(3) 0.0550(11) 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 C1 2.069(5) 2_666 ?
RU1 C1 2.069(5) . ?
RU1 N3 2.143(5) 2_666 ?
RU1 N3 2.143(5) . ?
RU1 N2 2.146(4) 2_666 ?
RU1 N2 2.147(4) . ?
FE1 N1 1.958(5) . ?
FE1 C15 2.090(6) . ?
FE1 C16 2.105(6) . ?
FE1 C14 2.111(5) . ?
FE1 C18 2.122(6) . ?
FE1 C17 2.122(6) . ?
FE1 P2 2.212(3) . ?
FE1 P1 2.212(3) . ?
C1 N1 1.168(7) . ?
C2 N2 1.343(7) . ?
C2 C3 1.391(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.415(7) . ?
C3 H3A 0.9300 . ?
C4 O1 1.351(6) . ?
C4 C6 1.399(7) . ?
C5 O1 1.454(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.389(7) . ?
C6 H6A 0.9300 . ?
C7 N2 1.354(6) . ?
C7 H7A 0.9300 . ?
C8 N3 1.350(6) . ?
C8 C9 1.384(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.395(8) . ?
C9 H9A 0.9300 . ?
C10 O2 1.372(7) . ?
C10 C12 1.402(7) . ?
C11 O2 1.453(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.390(7) . ?
C12 H12A 0.9300 . ?
C13 N3 1.361(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.414(9) . ?
C14 C18 1.434(9) . ?
C14 H14A 0.9800 . ?
C15 C16 1.436(8) . ?
C15 H15A 0.9800 . ?
C16 C17 1.448(8) . ?
C16 H16A 0.9800 . ?
C17 C18 1.412(8) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9800 . ?
C19 C20 1.552(8) . ?
C19 P1 1.875(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 P2 1.848(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.411(8) . ?
C21 C26 1.424(8) . ?
C21 P1 1.847(6) . ?
C22 C23 1.394(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(10) . ?
C23 H23A 0.9300 . ?
C24 C25 1.410(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.381(8) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C32 1.406(7) . ?
C27 C28 1.407(7) . ?
C27 P1 1.840(6) . ?
C28 C29 1.407(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.401(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.390(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.382(8) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.395(9) . ?
C33 C38 1.406(8) . ?
C33 P2 1.831(6) . ?
C34 C35 1.406(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.426(11) . ?
C35 H35A 0.9300 . ?
C36 C37 1.347(11) . ?
C36 H36A 0.9300 . ?
C37 C38 1.424(9) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.359(9) . ?
C39 C44 1.418(8) . ?
C39 P2 1.854(6) . ?
C40 C41 1.432(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.365(9) . ?
C41 H41A 0.9300 . ?
C42 C43 1.342(10) . ?
C42 H42A 0.9300 . ?
C43 C44 1.394(9) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
P3 F1 1.581(5) . ?
P3 F2 1.594(5) . ?
P3 F3 1.595(4) . ?
P3 F6 1.603(4) . ?
P3 F5 1.607(4) . ?
P3 F4 1.613(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 RU1 C1 180.0 2_666 . ?
C1 RU1 N3 88.21(17) 2_666 2_666 ?
C1 RU1 N3 91.79(17) . 2_666 ?
C1 RU1 N3 91.79(17) 2_666 . ?
C1 RU1 N3 88.21(17) . . ?
N3 RU1 N3 180.0 2_666 . ?
C1 RU1 N2 90.50(19) 2_666 2_666 ?
C1 RU1 N2 89.50(19) . 2_666 ?
N3 RU1 N2 88.24(15) 2_666 2_666 ?
N3 RU1 N2 91.76(15) . 2_666 ?
C1 RU1 N2 89.50(19) 2_666 . ?
C1 RU1 N2 90.50(19) . . ?
N3 RU1 N2 91.76(15) 2_666 . ?
N3 RU1 N2 88.24(15) . . ?
N2 RU1 N2 180.0 2_666 . ?
N1 FE1 C15 128.6(2) . . ?
N1 FE1 C16 156.08(19) . . ?
C15 FE1 C16 40.0(2) . . ?
N1 FE1 C14 93.2(2) . . ?
C15 FE1 C14 39.3(2) . . ?
C16 FE1 C14 67.2(2) . . ?
N1 FE1 C18 89.8(2) . . ?
C15 FE1 C18 65.8(2) . . ?
C16 FE1 C18 66.4(2) . . ?
C14 FE1 C18 39.6(2) . . ?
N1 FE1 C17 120.7(2) . . ?
C15 FE1 C17 66.4(2) . . ?
C16 FE1 C17 40.1(2) . . ?
C14 FE1 C17 66.4(3) . . ?
C18 FE1 C17 38.9(2) . . ?
N1 FE1 P2 87.87(13) . . ?
C15 FE1 P2 95.33(19) . . ?
C16 FE1 P2 111.99(18) . . ?
C14 FE1 P2 113.8(2) . . ?
C18 FE1 P2 153.12(19) . . ?
C17 FE1 P2 151.42(18) . . ?
N1 FE1 P1 93.03(14) . . ?
C15 FE1 P1 138.33(17) . . ?
C16 FE1 P1 101.62(17) . . ?
C14 FE1 P1 160.51(19) . . ?
C18 FE1 P1 121.99(19) . . ?
C17 FE1 P1 94.62(18) . . ?
P2 FE1 P1 84.89(8) . . ?
N1 C1 RU1 175.0(4) . . ?
N2 C2 C3 124.5(4) . . ?
N2 C2 H2A 117.7 . . ?
C3 C2 H2A 117.7 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
O1 C4 C6 125.2(5) . . ?
O1 C4 C3 117.8(5) . . ?
C6 C4 C3 117.1(5) . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C4 119.4(5) . . ?
C7 C6 H6A 120.3 . . ?
C4 C6 H6A 120.3 . . ?
N2 C7 C6 124.1(5) . . ?
N2 C7 H7A 118.0 . . ?
C6 C7 H7A 118.0 . . ?
N3 C8 C9 124.3(5) . . ?
N3 C8 H8A 117.8 . . ?
C9 C8 H8A 117.8 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
O2 C10 C9 116.4(5) . . ?
O2 C10 C12 125.2(5) . . ?
C9 C10 C12 118.3(5) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C10 118.3(5) . . ?
C13 C12 H12A 120.9 . . ?
C10 C12 H12A 120.9 . . ?
N3 C13 C12 124.3(4) . . ?
N3 C13 H13A 117.9 . . ?
C12 C13 H13A 117.9 . . ?
C15 C14 C18 106.8(5) . . ?
C15 C14 FE1 69.5(3) . . ?
C18 C14 FE1 70.6(3) . . ?
C15 C14 H14A 126.6 . . ?
C18 C14 H14A 126.6 . . ?
FE1 C14 H14A 126.6 . . ?
C14 C15 C16 109.8(5) . . ?
C14 C15 FE1 71.1(3) . . ?
C16 C15 FE1 70.6(3) . . ?
C14 C15 H15A 125.1 . . ?
C16 C15 H15A 125.1 . . ?
FE1 C15 H15A 125.1 . . ?
C15 C16 C17 106.1(5) . . ?
C15 C16 FE1 69.4(3) . . ?
C17 C16 FE1 70.6(3) . . ?
C15 C16 H16A 126.9 . . ?
C17 C16 H16A 126.9 . . ?
FE1 C16 H16A 126.9 . . ?
C18 C17 C16 108.2(5) . . ?
C18 C17 FE1 70.6(3) . . ?
C16 C17 FE1 69.3(3) . . ?
C18 C17 H17A 125.9 . . ?
C16 C17 H17A 125.9 . . ?
FE1 C17 H17A 125.9 . . ?
C17 C18 C14 109.1(5) . . ?
C17 C18 FE1 70.6(3) . . ?
C14 C18 FE1 69.8(3) . . ?
C17 C18 H18A 125.5 . . ?
C14 C18 H18A 125.5 . . ?
FE1 C18 H18A 125.5 . . ?
C20 C19 P1 109.2(3) . . ?
C20 C19 H19A 109.8 . . ?
P1 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
P1 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 P2 105.8(4) . . ?
C19 C20 H20A 110.6 . . ?
P2 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
P2 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
C22 C21 C26 117.3(5) . . ?
C22 C21 P1 120.8(4) . . ?
C26 C21 P1 121.6(4) . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C24 C23 C22 122.1(7) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C23 C24 C25 118.2(6) . . ?
C23 C24 H24A 120.9 . . ?
C25 C24 H24A 120.9 . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C21 121.4(6) . . ?
C25 C26 H26A 119.3 . . ?
C21 C26 H26A 119.3 . . ?
C32 C27 C28 118.3(5) . . ?
C32 C27 P1 122.2(4) . . ?
C28 C27 P1 119.3(4) . . ?
C29 C28 C27 121.1(5) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C30 C29 C28 118.4(5) . . ?
C30 C29 H29A 120.8 . . ?
C28 C29 H29A 120.8 . . ?
C31 C30 C29 121.3(6) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C27 121.3(5) . . ?
C31 C32 H32A 119.3 . . ?
C27 C32 H32A 119.3 . . ?
C34 C33 C38 119.3(6) . . ?
C34 C33 P2 119.6(5) . . ?
C38 C33 P2 121.0(5) . . ?
C33 C34 C35 121.0(7) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C34 C35 C36 118.4(7) . . ?
C34 C35 H35A 120.8 . . ?
C36 C35 H35A 120.8 . . ?
C37 C36 C35 121.1(7) . . ?
C37 C36 H36A 119.4 . . ?
C35 C36 H36A 119.4 . . ?
C36 C37 C38 120.6(7) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C33 C38 C37 119.6(7) . . ?
C33 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C40 C39 C44 117.0(5) . . ?
C40 C39 P2 123.3(4) . . ?
C44 C39 P2 119.7(5) . . ?
C39 C40 C41 121.8(6) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C42 C41 C40 118.6(7) . . ?
C42 C41 H41A 120.7 . . ?
C40 C41 H41A 120.7 . . ?
C43 C42 C41 121.1(6) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C42 C43 C44 120.6(6) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C43 C44 C39 120.7(6) . . ?
C43 C44 H44A 119.7 . . ?
C39 C44 H44A 119.7 . . ?
C1 N1 FE1 168.7(4) . . ?
C2 N2 C7 116.1(4) . . ?
C2 N2 RU1 121.4(3) . . ?
C7 N2 RU1 122.6(4) . . ?
C8 N3 C13 115.7(4) . . ?
C8 N3 RU1 123.5(3) . . ?
C13 N3 RU1 120.7(3) . . ?
C27 P1 C21 101.6(3) . . ?
C27 P1 C19 104.1(2) . . ?
C21 P1 C19 105.1(2) . . ?
C27 P1 FE1 118.75(16) . . ?
C21 P1 FE1 116.09(19) . . ?
C19 P1 FE1 109.72(19) . . ?
C33 P2 C20 107.7(3) . . ?
C33 P2 C39 101.1(3) . . ?
C20 P2 C39 102.4(3) . . ?
C33 P2 FE1 116.33(17) . . ?
C20 P2 FE1 105.3(2) . . ?
C39 P2 FE1 122.55(19) . . ?
F1 P3 F2 179.0(3) . . ?
F1 P3 F3 90.7(3) . . ?
F2 P3 F3 90.1(3) . . ?
F1 P3 F6 89.7(3) . . ?
F2 P3 F6 89.5(3) . . ?
F3 P3 F6 179.4(3) . . ?
F1 P3 F5 91.8(3) . . ?
F2 P3 F5 88.9(3) . . ?
F3 P3 F5 91.4(2) . . ?
F6 P3 F5 89.1(2) . . ?
F1 P3 F4 89.9(3) . . ?
F2 P3 F4 89.5(3) . . ?
F3 P3 F4 89.1(2) . . ?
F6 P3 F4 90.4(2) . . ?
F5 P3 F4 178.3(3) . . ?
C4 O1 C5 117.6(4) . . ?
C10 O2 C11 118.0(4) . . ?

_refine_diff_density_max         2.275
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_CCDC2233235
_database_code_depnum_ccdc_archive 'CCDC 2233235'
loop_
_audit_author_name
_audit_author_address
'Yong Wang'
;Hubei Key Laboratory of Drug Synthesis and Optimization, Jingchu University of Technology, Jingmen, 
China
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 N6 O4 Ru'
_chemical_formula_weight         589.61

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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.373(3)
_cell_length_b                   15.745(4)
_cell_length_c                   17.176(5)
_cell_angle_alpha                96.368(2)
_cell_angle_beta                 105.641(4)
_cell_angle_gamma                100.922(2)
_cell_volume                     2613.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7768
_cell_measurement_theta_min      2.0945
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       PRISM
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8674
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            26124
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11902
_reflns_number_gt                9397
_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       'CrystalClear (Rigaku Inc., 2016)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0312P)²] 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         11902
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.67216(2) 0.43512(2) 0.25046(2) 0.02609(7) Uani 1 1 d . . . . .
RU2 Ru 0.19333(2) 0.93192(2) 0.24359(2) 0.02322(7) Uani 1 1 d . . . . .
C1 C 0.4992(3) 0.47961(19) 0.19981(18) 0.0283(7) Uani 1 1 d . . . . .
C2 C 0.8470(3) 0.39335(19) 0.30234(19) 0.0302(7) Uani 1 1 d . . . . .
C3 C 0.9005(3) 0.5330(2) 0.1925(2) 0.0351(8) Uani 1 1 d . . . . .
H3A H 0.951180 0.535491 0.246700 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9680(3) 0.5708(2) 0.1423(2) 0.0340(8) Uani 1 1 d . . . . .
H4A H 1.060894 0.598376 0.162440 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8965(3) 0.56732(19) 0.06128(19) 0.0314(7) Uani 1 1 d . . . . .
C6 C 1.0909(4) 0.6408(2) 0.0279(2) 0.0512(10) Uani 1 1 d . . . . .
H6A H 1.114575 0.660856 -0.018282 0.077 Uiso 1 1 calc R U . . .
H6B H 1.110382 0.689885 0.071139 0.077 Uiso 1 1 calc R U . . .
H6C H 1.143935 0.599380 0.047060 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7578(3) 0.5276(2) 0.03501(19) 0.0338(7) Uani 1 1 d . . . . .
H7A H 0.705802 0.525020 -0.018927 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6978(3) 0.49186(19) 0.09044(18) 0.0302(7) Uani 1 1 d . . . . .
H8A H 0.604284 0.465675 0.072120 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8262(3) 0.5571(2) 0.41393(19) 0.0338(8) Uani 1 1 d . . . . .
H9A H 0.837074 0.504437 0.431643 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8856(3) 0.6333(2) 0.4694(2) 0.0402(8) Uani 1 1 d . . . . .
H10A H 0.933856 0.631849 0.523208 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8724(3) 0.7128(2) 0.4440(2) 0.0346(8) Uani 1 1 d . . . . .
C12 C 0.9344(4) 0.8691(2) 0.4749(2) 0.0487(10) Uani 1 1 d . . . . .
H12A H 0.981798 0.914831 0.521242 0.073 Uiso 1 1 calc R U . . .
H12B H 0.980326 0.873972 0.433429 0.073 Uiso 1 1 calc R U . . .
H12C H 0.841442 0.874561 0.453134 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7990(3) 0.7112(2) 0.3635(2) 0.0362(8) Uani 1 1 d . . . . .
H13A H 0.788856 0.763138 0.344159 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7413(3) 0.6313(2) 0.3123(2) 0.0361(8) Uani 1 1 d . . . . .
H14A H 0.690925 0.631340 0.258546 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6021(3) 0.2983(2) 0.3520(2) 0.0379(8) Uani 1 1 d . . . . .
H15A H 0.652613 0.269833 0.324967 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5525(3) 0.2574(2) 0.4086(2) 0.0369(8) Uani 1 1 d . . . . .
H16A H 0.568207 0.202817 0.418601 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4789(3) 0.2996(2) 0.4502(2) 0.0333(7) Uani 1 1 d . . . . .
C18 C 0.4488(4) 0.1866(2) 0.5296(2) 0.0525(10) Uani 1 1 d . . . . .
H18A H 0.407303 0.173163 0.571742 0.079 Uiso 1 1 calc R U . . .
H18B H 0.407472 0.141662 0.481932 0.079 Uiso 1 1 calc R U . . .
H18C H 0.545583 0.189426 0.549120 0.079 Uiso 1 1 calc R U . . .
C19 C 0.4562(3) 0.3795(2) 0.4309(2) 0.0406(8) Uani 1 1 d . . . . .
H19A H 0.406433 0.409132 0.457494 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5070(3) 0.4154(2) 0.3726(2) 0.0344(7) Uani 1 1 d . . . . .
H20A H 0.488491 0.468638 0.359933 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6780(3) 0.2803(2) 0.12905(19) 0.0311(7) Uani 1 1 d . . . . .
H21A H 0.770983 0.307372 0.144174 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6311(3) 0.2048(2) 0.0715(2) 0.0342(7) Uani 1 1 d . . . . .
H22A H 0.690565 0.182506 0.047279 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4917(3) 0.16188(19) 0.04998(19) 0.0327(7) Uani 1 1 d . . . . .
C24 C 0.3091(4) 0.0402(2) -0.0287(2) 0.0546(11) Uani 1 1 d . . . . .
H24A H 0.293673 -0.010246 -0.069861 0.082 Uiso 1 1 calc R U . . .
H24B H 0.290484 0.021416 0.019271 0.082 Uiso 1 1 calc R U . . .
H24C H 0.249317 0.077387 -0.049546 0.082 Uiso 1 1 calc R U . . .
C25 C 0.4069(3) 0.1984(2) 0.0862(2) 0.0353(8) Uani 1 1 d . . . . .
H25A H 0.313940 0.171851 0.072962 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4626(3) 0.2753(2) 0.1427(2) 0.0332(7) Uani 1 1 d . . . . .
H26A H 0.404312 0.299414 0.166584 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1958(3) 0.88890(19) 0.12719(19) 0.0283(7) Uani 1 1 d . . . . .
C28 C 0.1974(3) 0.97581(19) 0.36068(19) 0.0268(7) Uani 1 1 d . . . . .
C29 C -0.0784(3) 0.8031(2) 0.1551(2) 0.0336(8) Uani 1 1 d . . . . .
H29A H -0.022924 0.777655 0.129751 0.040 Uiso 1 1 calc R U . . .
C30 C -0.2158(3) 0.7622(2) 0.1340(2) 0.0377(8) Uani 1 1 d . . . . .
H30A H -0.250837 0.710247 0.096220 0.045 Uiso 1 1 calc R U . . .
C31 C -0.3000(3) 0.7995(2) 0.1695(2) 0.0329(7) Uani 1 1 d . . . . .
C32 C -0.5026(3) 0.6885(2) 0.0954(2) 0.0534(11) Uani 1 1 d . . . . .
H32A H -0.598382 0.673023 0.091581 0.080 Uiso 1 1 calc R U . . .
H32B H -0.493017 0.698772 0.042916 0.080 Uiso 1 1 calc R U . . .
H32C H -0.460331 0.641480 0.111623 0.080 Uiso 1 1 calc R U . . .
C33 C -0.2412(3) 0.8761(2) 0.2263(2) 0.0372(8) Uani 1 1 d . . . . .
H33A H -0.295188 0.902810 0.251899 0.045 Uiso 1 1 calc R U . . .
C34 C -0.1038(3) 0.91233(19) 0.2447(2) 0.0316(7) Uani 1 1 d . . . . .
H34A H -0.066677 0.963784 0.282995 0.038 Uiso 1 1 calc R U . . .
C35 C 0.0668(3) 1.0557(2) 0.13691(19) 0.0310(7) Uani 1 1 d . . . . .
H35A H 0.024368 1.003719 0.099909 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0363(3) 1.1318(2) 0.1141(2) 0.0355(8) Uani 1 1 d . . . . .
H36A H -0.025661 1.130826 0.063383 0.043 Uiso 1 1 calc R U . . .
C37 C 0.0992(3) 1.2105(2) 0.1680(2) 0.0327(7) Uani 1 1 d . . . . .
C38 C 0.1301(4) 1.3661(2) 0.1945(2) 0.0498(10) Uani 1 1 d . . . . .
H38A H 0.095787 1.411855 0.168982 0.075 Uiso 1 1 calc R U . . .
H38B H 0.111208 1.365679 0.246217 0.075 Uiso 1 1 calc R U . . .
H38C H 0.227589 1.376365 0.203354 0.075 Uiso 1 1 calc R U . . .
C39 C 0.1905(3) 1.2080(2) 0.2421(2) 0.0330(7) Uani 1 1 d . . . . .
H39A H 0.235150 1.259512 0.279299 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2152(3) 1.12860(19) 0.26072(19) 0.0289(7) Uani 1 1 d . . . . .
H40A H 0.276899 1.128359 0.311242 0.035 Uiso 1 1 calc R U . . .
C41 C 0.4629(3) 1.0298(2) 0.22685(19) 0.0314(7) Uani 1 1 d . . . . .
H41A H 0.406796 1.032282 0.175214 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6015(3) 1.0705(2) 0.2477(2) 0.0321(7) Uani 1 1 d . . . . .
H42A H 0.636313 1.100199 0.211172 0.039 Uiso 1 1 calc R U . . .
C43 C 0.6868(3) 1.0662(2) 0.3237(2) 0.0315(7) Uani 1 1 d . . . . .
C44 C 0.8887(4) 1.1493(2) 0.3006(2) 0.0527(11) Uani 1 1 d . . . . .
H44A H 0.985458 1.169050 0.328241 0.079 Uiso 1 1 calc R U . . .
H44B H 0.874730 1.112517 0.249224 0.079 Uiso 1 1 calc R U . . .
H44C H 0.849487 1.199093 0.290836 0.079 Uiso 1 1 calc R U . . .
C45 C 0.6303(3) 1.0227(2) 0.37630(19) 0.0322(7) Uani 1 1 d . . . . .
H45A H 0.684639 1.018629 0.427908 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4917(3) 0.98560(19) 0.35064(18) 0.0292(7) Uani 1 1 d . . . . .
H46A H 0.454751 0.957182 0.387061 0.035 Uiso 1 1 calc R U . . .
C47 C 0.3094(3) 0.7667(2) 0.25438(19) 0.0307(7) Uani 1 1 d . . . . .
H47A H 0.355667 0.789170 0.219018 0.037 Uiso 1 1 calc R U . . .
C48 C 0.3290(3) 0.6880(2) 0.2781(2) 0.0373(8) Uani 1 1 d . . . . .
H48A H 0.387350 0.658773 0.259055 0.045 Uiso 1 1 calc R U . . .
C49 C 0.2608(3) 0.6528(2) 0.3307(2) 0.0331(7) Uani 1 1 d . . . . .
C50 C 0.2123(4) 0.5391(2) 0.4055(3) 0.0562(11) Uani 1 1 d . . . . .
H50A H 0.237002 0.484969 0.416597 0.084 Uiso 1 1 calc R U . . .
H50B H 0.236721 0.579562 0.456128 0.084 Uiso 1 1 calc R U . . .
H50C H 0.115031 0.528225 0.379599 0.084 Uiso 1 1 calc R U . . .
C51 C 0.1753(3) 0.6989(2) 0.3565(2) 0.0331(7) Uani 1 1 d . . . . .
H51A H 0.127837 0.677728 0.391832 0.040 Uiso 1 1 calc R U . . .
C52 C 0.1608(3) 0.7765(2) 0.3296(2) 0.0335(7) Uani 1 1 d . . . . .
H52A H 0.101224 0.805959 0.347131 0.040 Uiso 1 1 calc R U . . .
N1 N 0.4044(3) 0.50704(19) 0.17074(17) 0.0401(7) Uani 1 1 d . . . . .
N2 N 0.9446(3) 0.37087(19) 0.33315(18) 0.0431(7) Uani 1 1 d . . . . .
N3 N 0.7667(2) 0.49268(15) 0.16942(15) 0.0268(6) Uani 1 1 d . . . . .
N4 N 0.7528(3) 0.55353(16) 0.33484(15) 0.0287(6) Uani 1 1 d . . . . .
N5 N 0.5824(3) 0.37653(16) 0.33316(15) 0.0294(6) Uani 1 1 d . . . . .
N6 N 0.5957(2) 0.31741(15) 0.16504(15) 0.0275(6) Uani 1 1 d . . . . .
N7 N 0.1995(3) 0.86587(18) 0.06205(17) 0.0388(7) Uani 1 1 d . . . . .
N8 N 0.2064(3) 0.99823(19) 0.42867(18) 0.0439(7) Uani 1 1 d . . . . .
N9 N -0.0194(2) 0.87737(15) 0.21008(15) 0.0257(5) Uani 1 1 d . . . . .
N10 N 0.1548(2) 1.05099(15) 0.20978(15) 0.0260(5) Uani 1 1 d . . . . .
N11 N 0.4052(2) 0.98709(15) 0.27693(15) 0.0259(5) Uani 1 1 d . . . . .
N12 N 0.2264(2) 0.81274(15) 0.27994(15) 0.0260(5) Uani 1 1 d . . . . .
O1 O 0.9485(2) 0.59971(16) 0.00409(14) 0.0467(7) Uani 1 1 d . . . . .
O2 O 0.4278(2) 0.26909(17) 0.50871(15) 0.0483(7) Uani 1 1 d . . . . .
O3 O 0.9339(3) 0.78575(15) 0.50002(15) 0.0542(7) Uani 1 1 d . . . . .
O4 O 0.4511(2) 0.08837(14) -0.00747(15) 0.0484(7) Uani 1 1 d . . . . .
O5 O -0.4368(2) 0.76660(16) 0.15501(17) 0.0508(7) Uani 1 1 d . . . . .
O6 O 0.0643(3) 1.28336(15) 0.14249(16) 0.0505(7) Uani 1 1 d . . . . .
O7 O 0.8236(2) 1.10037(17) 0.35075(15) 0.0488(7) Uani 1 1 d . . . . .
O8 O 0.2845(3) 0.57608(15) 0.35213(17) 0.0522(7) 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 C2 2.055(3) . ?
RU1 C1 2.058(3) . ?
RU1 N3 2.097(2) . ?
RU1 N5 2.101(2) . ?
RU1 N6 2.105(2) . ?
RU1 N4 2.105(2) . ?
RU2 C28 2.039(3) . ?
RU2 C27 2.047(3) . ?
RU2 N11 2.098(2) . ?
RU2 N10 2.100(3) . ?
RU2 N12 2.102(3) . ?
RU2 N9 2.104(2) . ?
C1 N1 1.160(4) . ?
C2 N2 1.149(4) . ?
C3 N3 1.342(4) . ?
C3 C4 1.367(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.378(4) . ?
C4 H4A 0.9300 . ?
C5 O1 1.345(3) . ?
C5 C7 1.382(4) . ?
C6 O1 1.422(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.385(4) . ?
C7 H7A 0.9300 . ?
C8 N3 1.349(4) . ?
C8 H8A 0.9300 . ?
C9 N4 1.356(4) . ?
C9 C10 1.370(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.389(5) . ?
C10 H10A 0.9300 . ?
C11 O3 1.341(3) . ?
C11 C13 1.382(4) . ?
C12 O3 1.425(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.378(4) . ?
C13 H13A 0.9300 . ?
C14 N4 1.342(4) . ?
C14 H14A 0.9300 . ?
C15 N5 1.345(4) . ?
C15 C16 1.383(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(4) . ?
C16 H16A 0.9300 . ?
C17 O2 1.349(4) . ?
C17 C19 1.382(5) . ?
C18 O2 1.425(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.377(4) . ?
C19 H19A 0.9300 . ?
C20 N5 1.350(4) . ?
C20 H20A 0.9300 . ?
C21 N6 1.359(4) . ?
C21 C22 1.374(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.404(4) . ?
C22 H22A 0.9300 . ?
C23 O4 1.352(3) . ?
C23 C25 1.378(4) . ?
C24 O4 1.450(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.383(4) . ?
C25 H25A 0.9300 . ?
C26 N6 1.343(4) . ?
C26 H26A 0.9300 . ?
C27 N7 1.150(4) . ?
C28 N8 1.155(4) . ?
C29 N9 1.344(4) . ?
C29 C30 1.378(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.372(4) . ?
C30 H30A 0.9300 . ?
C31 O5 1.360(3) . ?
C31 C33 1.384(4) . ?
C32 O5 1.432(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.366(4) . ?
C33 H33A 0.9300 . ?
C34 N9 1.347(4) . ?
C34 H34A 0.9300 . ?
C35 N10 1.355(4) . ?
C35 C36 1.367(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.390(4) . ?
C36 H36A 0.9300 . ?
C37 O6 1.350(4) . ?
C37 C39 1.376(4) . ?
C38 O6 1.427(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.377(4) . ?
C39 H39A 0.9300 . ?
C40 N10 1.352(3) . ?
C40 H40A 0.9300 . ?
C41 N11 1.343(4) . ?
C41 C42 1.388(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.383(4) . ?
C42 H42A 0.9300 . ?
C43 O7 1.349(3) . ?
C43 C45 1.377(4) . ?
C44 O7 1.433(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.373(4) . ?
C45 H45A 0.9300 . ?
C46 N11 1.346(4) . ?
C46 H46A 0.9300 . ?
C47 N12 1.353(4) . ?
C47 C48 1.380(4) . ?
C47 H47A 0.9300 . ?
C48 C49 1.389(4) . ?
C48 H48A 0.9300 . ?
C49 O8 1.348(4) . ?
C49 C51 1.377(4) . ?
C50 O8 1.437(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.374(4) . ?
C51 H51A 0.9300 . ?
C52 N12 1.338(4) . ?
C52 H52A 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
C2 RU1 C1 178.79(11) . . ?
C2 RU1 N3 89.92(11) . . ?
C1 RU1 N3 89.77(11) . . ?
C2 RU1 N5 88.56(11) . . ?
C1 RU1 N5 91.75(11) . . ?
N3 RU1 N5 178.47(10) . . ?
C2 RU1 N6 90.06(11) . . ?
C1 RU1 N6 91.12(11) . . ?
N3 RU1 N6 89.77(9) . . ?
N5 RU1 N6 90.32(9) . . ?
C2 RU1 N4 89.24(11) . . ?
C1 RU1 N4 89.58(11) . . ?
N3 RU1 N4 89.02(9) . . ?
N5 RU1 N4 90.87(9) . . ?
N6 RU1 N4 178.61(9) . . ?
C28 RU2 C27 178.20(11) . . ?
C28 RU2 N11 88.46(10) . . ?
C27 RU2 N11 89.77(10) . . ?
C28 RU2 N10 90.04(11) . . ?
C27 RU2 N10 90.25(11) . . ?
N11 RU2 N10 89.41(9) . . ?
C28 RU2 N12 88.38(11) . . ?
C27 RU2 N12 91.38(11) . . ?
N11 RU2 N12 92.04(9) . . ?
N10 RU2 N12 177.83(9) . . ?
C28 RU2 N9 91.47(10) . . ?
C27 RU2 N9 90.30(10) . . ?
N11 RU2 N9 179.64(10) . . ?
N10 RU2 N9 90.24(9) . . ?
N12 RU2 N9 88.31(9) . . ?
N1 C1 RU1 177.8(3) . . ?
N2 C2 RU1 178.4(3) . . ?
N3 C3 C4 124.9(3) . . ?
N3 C3 H3A 117.6 . . ?
C4 C3 H3A 117.6 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
O1 C5 C4 126.2(3) . . ?
O1 C5 C7 115.7(3) . . ?
C4 C5 C7 118.1(3) . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 C8 118.8(3) . . ?
C5 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
N3 C8 C7 124.0(3) . . ?
N3 C8 H8A 118.0 . . ?
C7 C8 H8A 118.0 . . ?
N4 C9 C10 124.1(3) . . ?
N4 C9 H9A 117.9 . . ?
C10 C9 H9A 117.9 . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
O3 C11 C13 125.0(3) . . ?
O3 C11 C10 116.8(3) . . ?
C13 C11 C10 118.1(3) . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 119.0(3) . . ?
C14 C13 H13A 120.5 . . ?
C11 C13 H13A 120.5 . . ?
N4 C14 C13 124.3(3) . . ?
N4 C14 H14A 117.8 . . ?
C13 C14 H14A 117.8 . . ?
N5 C15 C16 124.5(3) . . ?
N5 C15 H15A 117.7 . . ?
C16 C15 H15A 117.7 . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
O2 C17 C19 117.1(3) . . ?
O2 C17 C16 125.1(3) . . ?
C19 C17 C16 117.8(3) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 120.4(3) . . ?
C20 C19 H19A 119.8 . . ?
C17 C19 H19A 119.8 . . ?
N5 C20 C19 122.6(3) . . ?
N5 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
N6 C21 C22 123.5(3) . . ?
N6 C21 H21A 118.2 . . ?
C22 C21 H21A 118.2 . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.6 . . ?
O4 C23 C25 125.3(3) . . ?
O4 C23 C22 116.1(3) . . ?
C25 C23 C22 118.5(3) . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C26 118.8(3) . . ?
C23 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
N6 C26 C25 124.0(3) . . ?
N6 C26 H26A 118.0 . . ?
C25 C26 H26A 118.0 . . ?
N7 C27 RU2 178.7(3) . . ?
N8 C28 RU2 175.8(3) . . ?
N9 C29 C30 124.2(3) . . ?
N9 C29 H29A 117.9 . . ?
C30 C29 H29A 117.9 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
O5 C31 C30 125.5(3) . . ?
O5 C31 C33 116.7(3) . . ?
C30 C31 C33 117.8(3) . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 119.9(3) . . ?
C34 C33 H33A 120.1 . . ?
C31 C33 H33A 120.1 . . ?
N9 C34 C33 123.4(3) . . ?
N9 C34 H34A 118.3 . . ?
C33 C34 H34A 118.3 . . ?
N10 C35 C36 124.4(3) . . ?
N10 C35 H35A 117.8 . . ?
C36 C35 H35A 117.8 . . ?
C35 C36 C37 119.0(3) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
O6 C37 C39 125.7(3) . . ?
O6 C37 C36 116.4(3) . . ?
C39 C37 C36 118.0(3) . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 119.6(3) . . ?
C40 C39 H39A 120.2 . . ?
C37 C39 H39A 120.2 . . ?
N10 C40 C39 123.7(3) . . ?
N10 C40 H40A 118.1 . . ?
C39 C40 H40A 118.1 . . ?
N11 C41 C42 123.8(3) . . ?
N11 C41 H41A 118.1 . . ?
C42 C41 H41A 118.1 . . ?
C43 C42 C41 118.8(3) . . ?
C43 C42 H42A 120.6 . . ?
C41 C42 H42A 120.6 . . ?
O7 C43 C45 116.5(3) . . ?
O7 C43 C42 124.9(3) . . ?
C45 C43 C42 118.6(3) . . ?
O7 C44 H44A 109.5 . . ?
O7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C43 118.4(3) . . ?
C46 C45 H45A 120.8 . . ?
C43 C45 H45A 120.8 . . ?
N11 C46 C45 125.1(3) . . ?
N11 C46 H46A 117.4 . . ?
C45 C46 H46A 117.4 . . ?
N12 C47 C48 123.3(3) . . ?
N12 C47 H47A 118.3 . . ?
C48 C47 H47A 118.3 . . ?
C47 C48 C49 119.5(3) . . ?
C47 C48 H48A 120.2 . . ?
C49 C48 H48A 120.2 . . ?
O8 C49 C51 125.6(3) . . ?
O8 C49 C48 116.9(3) . . ?
C51 C49 C48 117.6(3) . . ?
O8 C50 H50A 109.5 . . ?
O8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C49 119.3(3) . . ?
C52 C51 H51A 120.3 . . ?
C49 C51 H51A 120.3 . . ?
N12 C52 C51 124.5(3) . . ?
N12 C52 H52A 117.7 . . ?
C51 C52 H52A 117.7 . . ?
C3 N3 C8 115.1(3) . . ?
C3 N3 RU1 122.3(2) . . ?
C8 N3 RU1 122.62(19) . . ?
C14 N4 C9 115.5(3) . . ?
C14 N4 RU1 121.8(2) . . ?
C9 N4 RU1 122.6(2) . . ?
C15 N5 C20 116.1(3) . . ?
C15 N5 RU1 120.9(2) . . ?
C20 N5 RU1 122.9(2) . . ?
C26 N6 C21 116.4(3) . . ?
C26 N6 RU1 121.7(2) . . ?
C21 N6 RU1 121.87(19) . . ?
C29 N9 C34 115.9(2) . . ?
C29 N9 RU2 121.76(19) . . ?
C34 N9 RU2 122.3(2) . . ?
C40 N10 C35 115.3(3) . . ?
C40 N10 RU2 121.7(2) . . ?
C35 N10 RU2 122.95(19) . . ?
C41 N11 C46 115.3(2) . . ?
C41 N11 RU2 121.8(2) . . ?
C46 N11 RU2 122.82(19) . . ?
C52 N12 C47 115.7(3) . . ?
C52 N12 RU2 120.2(2) . . ?
C47 N12 RU2 124.0(2) . . ?
C5 O1 C6 117.9(3) . . ?
C17 O2 C18 118.4(3) . . ?
C11 O3 C12 118.9(3) . . ?
C23 O4 C24 117.7(3) . . ?
C31 O5 C32 118.6(3) . . ?
C37 O6 C38 118.3(3) . . ?
C43 O7 C44 119.6(3) . . ?
C49 O8 C50 116.8(3) . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_CCDC2233236
_database_code_depnum_ccdc_archive 'CCDC 2233236'
loop_
_audit_author_name
_audit_author_address
'Yong Wang'
;Hubei Key Laboratory of Drug Synthesis and Optimization, Jingchu University of Technology, Jingmen, 
China
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 Br F6 Fe N0 O0 P3'
_chemical_formula_weight         744.21

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'
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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.129(5)
_cell_length_b                   12.844(4)
_cell_length_c                   18.599(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.680(5)
_cell_angle_gamma                90
_cell_volume                     3114.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8076
_cell_measurement_theta_min      2.2050
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.978
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7821
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            30517
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.563
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7065
_reflns_number_gt                5843
_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       'CrystalClear (Rigaku Inc., 2016)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0637P)²] 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         7065
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
FE1 Fe 0.51438(3) 0.63775(3) 0.16573(2) 0.02313(12) Uani 1 1 d . . . . .
BR1 Br 0.46328(3) 0.69655(3) 0.04649(2) 0.03821(12) Uani 1 1 d . . . . .
P1 P 0.34802(6) 0.62509(6) 0.18744(4) 0.02387(18) Uani 1 1 d . . . . .
P2 P 0.50389(6) 0.79619(6) 0.21994(4) 0.02400(18) Uani 1 1 d . . . . .
P3 P 0.06634(7) 0.24104(7) -0.15370(5) 0.0343(2) Uani 1 1 d . . . . .
F1 F -0.03006(17) 0.23300(17) -0.21687(11) 0.0448(5) Uani 1 1 d . . . . .
F2 F 0.14384(17) 0.22312(17) -0.21297(11) 0.0453(5) Uani 1 1 d . . . . .
F3 F 0.06130(17) 0.11760(15) -0.14135(12) 0.0431(5) Uani 1 1 d . . . . .
F4 F 0.16173(17) 0.24717(16) -0.09081(11) 0.0440(5) Uani 1 1 d . . . . .
F5 F 0.07179(19) 0.36419(16) -0.16516(12) 0.0485(6) Uani 1 1 d . . . . .
F6 F -0.01257(17) 0.25764(16) -0.09472(11) 0.0425(5) Uani 1 1 d . . . . .
C1 C 0.3145(2) 0.5901(2) 0.27747(16) 0.0270(7) Uani 1 1 d . . . . .
C2 C 0.2410(3) 0.6468(3) 0.31136(19) 0.0382(8) Uani 1 1 d . . . . .
H2A H 0.208002 0.703754 0.288202 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2184(4) 0.6167(3) 0.3796(2) 0.0532(11) Uani 1 1 d . . . . .
H3A H 0.170315 0.654124 0.402046 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2669(4) 0.5313(3) 0.4149(2) 0.0527(11) Uani 1 1 d . . . . .
H4A H 0.251188 0.512179 0.460534 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3384(3) 0.4751(3) 0.38202(18) 0.0415(9) Uani 1 1 d . . . . .
H5A H 0.371254 0.418381 0.405620 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3612(3) 0.5038(3) 0.31320(17) 0.0327(7) Uani 1 1 d . . . . .
H6A H 0.408280 0.464821 0.290832 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2664(3) 0.5386(2) 0.12829(16) 0.0264(6) Uani 1 1 d . . . . .
C8 C 0.1607(3) 0.5434(2) 0.12885(17) 0.0298(7) Uani 1 1 d . . . . .
H8A H 0.132699 0.591184 0.158618 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0963(3) 0.4769(3) 0.08489(17) 0.0362(8) Uani 1 1 d . . . . .
H9A H 0.025574 0.481654 0.084338 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1384(3) 0.4038(3) 0.04210(17) 0.0380(8) Uani 1 1 d . . . . .
H10A H 0.095766 0.359182 0.012936 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2438(3) 0.3971(3) 0.04274(17) 0.0371(8) Uani 1 1 d . . . . .
H11A H 0.271741 0.346898 0.014778 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3080(3) 0.4648(2) 0.08487(17) 0.0322(7) Uani 1 1 d . . . . .
H12A H 0.378600 0.461013 0.084192 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5626(3) 0.9050(2) 0.17680(17) 0.0295(7) Uani 1 1 d . . . . .
C14 C 0.5322(3) 1.0065(3) 0.1875(2) 0.0429(9) Uani 1 1 d . . . . .
H14A H 0.478540 1.019446 0.214795 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5812(3) 1.0894(3) 0.1577(2) 0.0508(10) Uani 1 1 d . . . . .
H15A H 0.560344 1.157436 0.164945 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6612(3) 1.0699(3) 0.1170(2) 0.0472(10) Uani 1 1 d . . . . .
H16A H 0.692438 1.124957 0.095551 0.057 Uiso 1 1 calc R U . . .
C17 C 0.6946(3) 0.9705(3) 0.10841(19) 0.0420(9) Uani 1 1 d . . . . .
H17A H 0.750662 0.958055 0.083345 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6439(3) 0.8874(3) 0.13745(18) 0.0350(8) Uani 1 1 d . . . . .
H18A H 0.665188 0.819490 0.130182 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5626(3) 0.7996(2) 0.31423(16) 0.0274(7) Uani 1 1 d . . . . .
C20 C 0.6482(3) 0.8606(3) 0.33727(19) 0.0391(8) Uani 1 1 d . . . . .
H20A H 0.676282 0.903713 0.304554 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6918(3) 0.8569(3) 0.4093(2) 0.0456(10) Uani 1 1 d . . . . .
H21A H 0.748609 0.898035 0.424316 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6515(3) 0.7928(3) 0.45868(18) 0.0392(8) Uani 1 1 d . . . . .
H22A H 0.681274 0.790611 0.506526 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5658(3) 0.7314(3) 0.43633(17) 0.0348(8) Uani 1 1 d . . . . .
H23A H 0.538333 0.687912 0.469156 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5220(3) 0.7356(3) 0.36509(17) 0.0329(7) Uani 1 1 d . . . . .
H24A H 0.464474 0.695229 0.350558 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2978(3) 0.7581(2) 0.17344(17) 0.0282(7) Uani 1 1 d . . . . .
H25A H 0.298152 0.778388 0.123233 0.034 Uiso 1 1 calc R U . . .
H25B H 0.227916 0.761641 0.185316 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3669(2) 0.8311(3) 0.22287(18) 0.0299(7) Uani 1 1 d . . . . .
H26A H 0.350137 0.825388 0.272141 0.036 Uiso 1 1 calc R U . . .
H26B H 0.355418 0.902531 0.207117 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5952(2) 0.5527(2) 0.24914(17) 0.0288(7) Uani 1 1 d . . . . .
H27A H 0.581848 0.552500 0.299897 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5532(3) 0.4812(2) 0.19427(17) 0.0297(7) Uani 1 1 d . . . . .
H28A H 0.505042 0.424514 0.200451 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5963(3) 0.5059(2) 0.13001(18) 0.0337(7) Uani 1 1 d . . . . .
H29A H 0.581544 0.470356 0.083343 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6656(3) 0.5901(3) 0.14507(18) 0.0333(7) Uani 1 1 d . . . . .
H30A H 0.706723 0.622634 0.110501 0.040 Uiso 1 1 calc R U . . .
C31 C 0.6661(2) 0.6182(2) 0.21856(17) 0.0287(7) Uani 1 1 d . . . . .
H31A H 0.708585 0.672384 0.244106 0.034 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
FE1 C27 2.084(3) . ?
FE1 C28 2.127(3) . ?
FE1 C31 2.131(3) . ?
FE1 C29 2.152(3) . ?
FE1 C30 2.155(3) . ?
FE1 P1 2.2727(12) . ?
FE1 P2 2.2823(10) . ?
FE1 BR1 2.3649(9) . ?
P1 C7 1.821(3) . ?
P1 C1 1.836(3) . ?
P1 C25 1.838(3) . ?
P2 C13 1.826(3) . ?
P2 C19 1.832(3) . ?
P2 C26 1.860(3) . ?
P3 F5 1.599(2) . ?
P3 F2 1.601(2) . ?
P3 F3 1.604(2) . ?
P3 F6 1.608(2) . ?
P3 F4 1.613(2) . ?
P3 F1 1.627(2) . ?
C1 C6 1.397(5) . ?
C1 C2 1.414(5) . ?
C2 C3 1.392(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.397(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.391(5) . ?
C7 C12 1.397(4) . ?
C8 C9 1.397(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.387(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.388(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.381(5) . ?
C13 C14 1.385(5) . ?
C14 C15 1.392(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.387(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.366(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.399(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.396(5) . ?
C19 C24 1.404(4) . ?
C20 C21 1.395(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.384(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.398(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.534(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C31 1.421(4) . ?
C27 C28 1.435(4) . ?
C27 H27A 0.9800 . ?
C28 C29 1.416(4) . ?
C28 H28A 0.9800 . ?
C29 C30 1.420(5) . ?
C29 H29A 0.9800 . ?
C30 C31 1.413(4) . ?
C30 H30A 0.9800 . ?
C31 H31A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 FE1 C28 39.83(12) . . ?
C27 FE1 C31 39.39(12) . . ?
C28 FE1 C31 65.73(13) . . ?
C27 FE1 C29 65.67(13) . . ?
C28 FE1 C29 38.66(12) . . ?
C31 FE1 C29 64.89(13) . . ?
C27 FE1 C30 65.41(13) . . ?
C28 FE1 C30 64.94(13) . . ?
C31 FE1 C30 38.50(12) . . ?
C29 FE1 C30 38.49(13) . . ?
C27 FE1 P1 104.29(9) . . ?
C28 FE1 P1 95.49(10) . . ?
C31 FE1 P1 140.87(9) . . ?
C29 FE1 P1 121.58(10) . . ?
C30 FE1 P1 159.38(9) . . ?
C27 FE1 P2 100.95(9) . . ?
C28 FE1 P2 139.27(9) . . ?
C31 FE1 P2 90.16(9) . . ?
C29 FE1 P2 153.63(10) . . ?
C30 FE1 P2 115.88(10) . . ?
P1 FE1 P2 82.91(3) . . ?
C27 FE1 BR1 158.42(9) . . ?
C28 FE1 BR1 124.73(9) . . ?
C31 FE1 BR1 128.18(9) . . ?
C29 FE1 BR1 93.40(9) . . ?
C30 FE1 BR1 95.18(9) . . ?
P1 FE1 BR1 90.90(3) . . ?
P2 FE1 BR1 95.99(3) . . ?
C7 P1 C1 102.42(14) . . ?
C7 P1 C25 107.77(14) . . ?
C1 P1 C25 103.70(15) . . ?
C7 P1 FE1 116.49(11) . . ?
C1 P1 FE1 121.12(11) . . ?
C25 P1 FE1 104.14(11) . . ?
C13 P2 C19 104.50(15) . . ?
C13 P2 C26 106.70(16) . . ?
C19 P2 C26 105.47(15) . . ?
C13 P2 FE1 115.98(11) . . ?
C19 P2 FE1 113.81(10) . . ?
C26 P2 FE1 109.63(11) . . ?
F5 P3 F2 90.49(12) . . ?
F5 P3 F3 179.42(13) . . ?
F2 P3 F3 89.81(12) . . ?
F5 P3 F6 90.12(12) . . ?
F2 P3 F6 179.13(13) . . ?
F3 P3 F6 89.59(12) . . ?
F5 P3 F4 90.31(12) . . ?
F2 P3 F4 90.25(13) . . ?
F3 P3 F4 89.20(12) . . ?
F6 P3 F4 90.36(12) . . ?
F5 P3 F1 90.55(13) . . ?
F2 P3 F1 89.83(12) . . ?
F3 P3 F1 89.95(12) . . ?
F6 P3 F1 89.55(12) . . ?
F4 P3 F1 179.14(13) . . ?
C6 C1 C2 118.8(3) . . ?
C6 C1 P1 119.3(2) . . ?
C2 C1 P1 121.9(2) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 121.1(3) . . ?
C1 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C8 C7 C12 119.5(3) . . ?
C8 C7 P1 119.0(2) . . ?
C12 C7 P1 121.4(3) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C18 C13 C14 118.9(3) . . ?
C18 C13 P2 119.9(3) . . ?
C14 C13 P2 120.9(3) . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C13 C18 C17 120.7(3) . . ?
C13 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C20 C19 C24 118.5(3) . . ?
C20 C19 P2 122.8(3) . . ?
C24 C19 P2 118.7(2) . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C19 121.4(3) . . ?
C23 C24 H24A 119.3 . . ?
C19 C24 H24A 119.3 . . ?
C26 C25 P1 107.8(2) . . ?
C26 C25 H25A 110.1 . . ?
P1 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
P1 C25 H25B 110.1 . . ?
H25A C25 H25B 108.5 . . ?
C25 C26 P2 110.0(2) . . ?
C25 C26 H26A 109.7 . . ?
P2 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
P2 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C31 C27 C28 108.0(3) . . ?
C31 C27 FE1 72.10(18) . . ?
C28 C27 FE1 71.70(18) . . ?
C31 C27 H27A 125.9 . . ?
C28 C27 H27A 125.9 . . ?
FE1 C27 H27A 125.9 . . ?
C29 C28 C27 107.4(3) . . ?
C29 C28 FE1 71.64(18) . . ?
C27 C28 FE1 68.47(17) . . ?
C29 C28 H28A 126.3 . . ?
C27 C28 H28A 126.3 . . ?
FE1 C28 H28A 126.3 . . ?
C28 C29 C30 108.3(3) . . ?
C28 C29 FE1 69.70(18) . . ?
C30 C29 FE1 70.86(18) . . ?
C28 C29 H29A 125.9 . . ?
C30 C29 H29A 125.9 . . ?
FE1 C29 H29A 125.9 . . ?
C31 C30 C29 108.4(3) . . ?
C31 C30 FE1 69.83(18) . . ?
C29 C30 FE1 70.65(19) . . ?
C31 C30 H30A 125.8 . . ?
C29 C30 H30A 125.8 . . ?
FE1 C30 H30A 125.8 . . ?
C30 C31 C27 107.9(3) . . ?
C30 C31 FE1 71.67(19) . . ?
C27 C31 FE1 68.51(18) . . ?
C30 C31 H31A 126.1 . . ?
C27 C31 H31A 126.1 . . ?
FE1 C31 H31A 126.1 . . ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_ccdc2233238
_database_code_depnum_ccdc_archive 'CCDC 2233238'
loop_
_audit_author_name
_audit_author_address
'Yong Wang'
;Hubei Key Laboratory of Drug Synthesis and Optimization, Jingchu University of Technology, Jingmen, 
China
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.02.15 svn.rb8c1d4dc for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C84 H78 Fe2 N6 P4 Ru), 7(F6 P), 2(C2 H3 N), H4 N'
_chemical_formula_sum            'C172 H166 F42 Fe4 N15 P15 Ru2'
_chemical_formula_weight         4131.28
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   34.313(9)
_cell_length_b                   14.540(4)
_cell_length_c                   38.850(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.278(5)
_cell_angle_gamma                90
_cell_volume                     18182(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23805
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1065
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7452
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004),CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             8392
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            60420
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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                12822
_reflns_number_total             15966
_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       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         15966
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0998
_refine_ls_restrained_S_all      1.117
_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)+(0.1653P)²+98.2885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2731
_refine_ls_wR_factor_ref         0.2945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1A,H1C} of N1, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1B,H1D} of N1
2. Restrained distances
 C86-N7
 1.15 with sigma of 0.01
 C85-C86
 1.45 with sigma of 0.01
 C85-N7
 2.45 with sigma of 0.02
 P5-F1 = P5-F2 = P5-F3 = P5-F4 = P5-F6 = P5-F5
 1.58 with sigma of 0.01
 F1-F5 = F3-F6 = F2-F4
 3.16 with sigma of 0.02
 F1-F2 = F1-F3 = F1-F4 = F1-F6 = F2-F3 = F2-F5 = F2-F6 = F3-F5 = F3-F4
 2.23 with sigma of 0.02
 P5-F2A = P5-F3A = P5-F4A = P5-F6A
 1.58 with sigma of 0.01
 F3A-F6A = F2A-F4A
 3.16 with sigma of 0.02
 F1-F6A = F1-F4A = F1-F3A = F1-F2A = F6A-F4A = F6A-F2A = F6A-F5 = F4A-F5 = F4A-
 F3A
 2.23 with sigma of 0.02
 P7-F13 = P7-F14 = P7-F15 = P7-F16 = P7-F17 = P7-F18
 1.58 with sigma of 0.01
 F13-F18 = F15-F16 = F14-F17
 3.16 with sigma of 0.02
 F13-F16 = F13-F14 = F13-F15 = F13-F17 = F16-F14 = F16-F18
 2.23 with sigma of 0.02
 F16-F17 = F14-F18 = F14-F15
 2.23 with sigma of 0.02
 P7A-F13A = P7A-F14A = P7A-F15A = P7A-F16A = P7A-F17A = P7A-F18A
 1.58 with sigma of 0.01
 F16A-F18A = F17A-F14A = F15A-F13A
 3.16 with sigma of 0.02
 F13A-F18A = F13A-F14A = F13A-F16A = F13A-F17A = F18A-F14A = F18A-F15A
 2.23 with sigma of 0.02
 F18A-F17A = F14A-F15A = F14A-F16A
 2.23 with sigma of 0.02
 P8-F19 = P8-F20 = P8-F21
 1.58 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P5 \\sim P6 \\sim P8 \\sim F1 \\sim F5 \\sim F2 \\sim F3 \\sim F4 \\sim F6
\\sim F2A \\sim F3A \\sim F4A \\sim F6A \\sim F7 \\sim F8 \\sim F9 \\sim F10
\\sim F11 \\sim F12 \\sim F19 \\sim F20 \\sim F21 \\sim P7 \\sim F13 \\sim F14
\\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim P7A \\sim F13A \\sim F14A \\sim
F15A \\sim F16A \\sim F17A \\sim F18A: within 1.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.8A
C85 \\sim C86 \\sim N7: within 1.8A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.8A
Uanis(C39) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C71) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(F1) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F9) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F17) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(F15A)
\\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 P7, F13, F14, F15, F16, F17, F18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: F2(0.5) F3(0.5) F4(0.5) F6(0.5) F2A(0.5) F3A(0.5) F4A(0.5)
 F6A(0.5) P7(0.6) F13(0.6) F14(0.6) F15(0.6) F16(0.6) F17(0.6) F18(0.6)
 P7A(0.4) F13A(0.4) F14A(0.4) F15A(0.4) F16A(0.4) F17A(0.4) F18A(0.4) N1(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5) H1D(0.5)
6.a Riding coordinates:
 C50(H50), C51(H51), C63(H63), C64(H64), C65(H65), C66(H66), N1(H1A,H1B,H1C,H1D)
6.b Ternary CH refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C54(H54), C55(H55),
 C56(H56), C57(H57), C58(H58)
6.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C59(H59A,H59B), C60(H60A,H60B)
6.d Me refined with riding coordinates:
 C85(H85A,H85B,H85C)
6.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
  C20(H20), C21(H21), C22(H22), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C49(H49), C52(H52), C53(H53), C62(H62),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76),
  C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.11795(2) 1.34183(4) 0.11643(2) 0.0434(2) Uani 1 1 d . . . . .
Fe1 Fe 0.19060(3) 1.54777(7) 0.05068(3) 0.0398(3) Uani 1 1 d . . . . .
Fe2 Fe 0.04824(3) 1.12154(7) 0.17724(3) 0.0399(3) Uani 1 1 d . . . . .
C1 C 0.1517(2) 1.4271(5) 0.0955(2) 0.0474(16) Uani 1 1 d . . . . .
C2 C 0.0858(2) 1.2550(5) 0.13655(19) 0.0456(16) Uani 1 1 d . . . . .
C3 C 0.1801(3) 1.2526(6) 0.1830(3) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.160125 1.268923 0.193012 0.085 Uiso 1 1 calc R U . . .
C4 C 0.2153(4) 1.2132(8) 0.2054(4) 0.097(4) Uani 1 1 d . . . . .
H4 H 0.218728 1.200697 0.229734 0.117 Uiso 1 1 calc R U . . .
C5 C 0.2458(4) 1.1918(9) 0.1915(4) 0.116(5) Uani 1 1 d . . . . .
H5 H 0.270719 1.166076 0.206522 0.139 Uiso 1 1 calc R U . . .
C6 C 0.2391(3) 1.2088(8) 0.1554(4) 0.101(4) Uani 1 1 d . . . . .
H6 H 0.259520 1.194624 0.145582 0.121 Uiso 1 1 calc R U . . .
C7 C 0.2017(3) 1.2474(7) 0.1333(3) 0.074(3) Uani 1 1 d . . . . .
H7 H 0.197257 1.257781 0.108635 0.088 Uiso 1 1 calc R U . . .
C8 C 0.1641(3) 1.4688(6) 0.1788(2) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.185702 1.456136 0.170250 0.077 Uiso 1 1 calc R U . . .
C9 C 0.1720(4) 1.5274(7) 0.2084(3) 0.081(3) Uani 1 1 d . . . . .
H9 H 0.198031 1.554537 0.218944 0.098 Uiso 1 1 calc R U . . .
C10 C 0.1410(4) 1.5449(7) 0.2220(3) 0.086(3) Uani 1 1 d . . . . .
H10 H 0.145771 1.583386 0.242106 0.103 Uiso 1 1 calc R U . . .
C11 C 0.1028(4) 1.5052(7) 0.2057(3) 0.076(3) Uani 1 1 d . . . . .
H11 H 0.081104 1.516295 0.214310 0.092 Uiso 1 1 calc R U . . .
C12 C 0.0976(3) 1.4478(6) 0.1758(2) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.071705 1.420507 0.164718 0.073 Uiso 1 1 calc R U . . .
C13 C 0.0286(2) 1.3784(6) 0.06733(19) 0.0499(17) Uani 1 1 d . . . . .
H13 H 0.026712 1.314591 0.066989 0.060 Uiso 1 1 calc R U . . .
C14 C -0.0060(3) 1.4300(7) 0.0469(2) 0.068(2) Uani 1 1 d . . . . .
H14 H -0.030696 1.400816 0.033307 0.082 Uiso 1 1 calc R U . . .
C15 C -0.0032(3) 1.5245(7) 0.0471(2) 0.072(3) Uani 1 1 d . . . . .
H15 H -0.025562 1.560185 0.033033 0.087 Uiso 1 1 calc R U . . .
C16 C 0.0336(3) 1.5652(6) 0.0687(3) 0.071(3) Uani 1 1 d . . . . .
H16 H 0.035774 1.628953 0.069939 0.085 Uiso 1 1 calc R U . . .
C17 C 0.0667(3) 1.5121(5) 0.0881(2) 0.0556(19) Uani 1 1 d . . . . .
H17 H 0.091250 1.540858 0.102111 0.067 Uiso 1 1 calc R U . . .
C18 C 0.0970(2) 1.2991(6) 0.0361(2) 0.0554(19) Uani 1 1 d . . . . .
H18 H 0.096724 1.362918 0.034534 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0867(3) 1.2471(7) 0.0038(2) 0.072(2) Uani 1 1 d . . . . .
H19 H 0.079784 1.276150 -0.018800 0.087 Uiso 1 1 calc R U . . .
C20 C 0.0868(3) 1.1531(6) 0.0059(3) 0.074(3) Uani 1 1 d . . . . .
H20 H 0.079082 1.117834 -0.015378 0.089 Uiso 1 1 calc R U . . .
C21 C 0.0983(3) 1.1121(6) 0.0391(3) 0.070(2) Uani 1 1 d . . . . .
H21 H 0.098779 1.048307 0.040985 0.084 Uiso 1 1 calc R U . . .
C22 C 0.1095(2) 1.1674(5) 0.0711(2) 0.0549(19) Uani 1 1 d . . . . .
H22 H 0.118642 1.138838 0.093918 0.066 Uiso 1 1 calc R U . . .
C23 C 0.1299(3) 1.5845(7) 0.0178(2) 0.065(2) Uani 1 1 d . . . . .
H23 H 0.105263 1.580177 0.024987 0.078 Uiso 1 1 calc R U . . .
C24 C 0.1562(2) 1.6615(6) 0.0231(2) 0.057(2) Uani 1 1 d . . . . .
H24 H 0.152882 1.720033 0.034295 0.069 Uiso 1 1 calc R U . . .
C25 C 0.1880(3) 1.6392(6) 0.0094(2) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.210522 1.680373 0.009104 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1812(3) 1.5486(6) -0.0052(2) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.197759 1.516081 -0.017427 0.071 Uiso 1 1 calc R U . . .
C27 C 0.1444(3) 1.5155(7) 0.0004(2) 0.067(2) Uani 1 1 d . . . . .
H27 H 0.131670 1.454938 -0.006910 0.081 Uiso 1 1 calc R U . . .
C28 C 0.2708(3) 1.5556(6) 0.1290(2) 0.066(2) Uani 1 1 d . . . . .
H28A H 0.297088 1.580957 0.129417 0.079 Uiso 1 1 calc R U . . .
H28B H 0.270457 1.556927 0.153871 0.079 Uiso 1 1 calc R U . . .
C29 C 0.2673(3) 1.4580(6) 0.1159(2) 0.0573(19) Uani 1 1 d . . . . .
H29A H 0.249274 1.423697 0.125750 0.069 Uiso 1 1 calc R U . . .
H29B H 0.294458 1.429172 0.124337 0.069 Uiso 1 1 calc R U . . .
C30 C 0.2012(2) 1.6714(5) 0.1292(2) 0.0498(17) Uani 1 1 d . . . . .
C31 C 0.2240(3) 1.7047(6) 0.1641(2) 0.063(2) Uani 1 1 d . . . . .
H31 H 0.252843 1.701482 0.172801 0.076 Uiso 1 1 calc R U . . .
C32 C 0.2035(4) 1.7424(7) 0.1858(3) 0.080(3) Uani 1 1 d . . . . .
H32 H 0.218875 1.764938 0.208955 0.096 Uiso 1 1 calc R U . . .
C33 C 0.1607(3) 1.7472(6) 0.1738(3) 0.071(2) Uani 1 1 d . . . . .
H33 H 0.147337 1.771668 0.188839 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1382(3) 1.7155(6) 0.1395(3) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.109399 1.719476 0.130946 0.078 Uiso 1 1 calc R U . . .
C35 C 0.1586(2) 1.6766(5) 0.1170(2) 0.0508(17) Uani 1 1 d . . . . .
H35 H 0.143144 1.654454 0.093786 0.061 Uiso 1 1 calc R U . . .
C36 C 0.2537(2) 1.7318(5) 0.0921(2) 0.0522(18) Uani 1 1 d . . . . .
C37 C 0.2943(3) 1.7307(9) 0.0927(4) 0.100(4) Uani 1 1 d . . . . .
H37 H 0.309702 1.676624 0.096253 0.120 Uiso 1 1 calc R U . . .
C38 C 0.3123(5) 1.8224(15) 0.0871(5) 0.140(7) Uani 1 1 d . . . . .
H38 H 0.339551 1.824172 0.087514 0.168 Uiso 1 1 calc R U . . .
C39 C 0.2923(5) 1.8950(11) 0.0822(4) 0.102(4) Uani 1 1 d . U . . .
H39 H 0.305047 1.949857 0.079722 0.123 Uiso 1 1 calc R U . . .
C40 C 0.2525(6) 1.8958(8) 0.0803(4) 0.121(5) Uani 1 1 d . . . . .
H40 H 0.237407 1.950424 0.075576 0.145 Uiso 1 1 calc R U . . .
C41 C 0.2337(4) 1.8138(6) 0.0854(3) 0.087(3) Uani 1 1 d . . . . .
H41 H 0.206176 1.815690 0.084168 0.105 Uiso 1 1 calc R U . . .
C42 C 0.2905(2) 1.4880(5) 0.0526(2) 0.0490(17) Uani 1 1 d . . . . .
C43 C 0.2890(3) 1.5583(7) 0.0295(3) 0.083(3) Uani 1 1 d . . . . .
H43 H 0.264503 1.591542 0.019654 0.099 Uiso 1 1 calc R U . . .
C44 C 0.3241(3) 1.5827(7) 0.0198(3) 0.088(3) Uani 1 1 d . . . . .
H44 H 0.322143 1.630825 0.003559 0.105 Uiso 1 1 calc R U . . .
C45 C 0.3589(3) 1.5381(6) 0.0336(3) 0.071(3) Uani 1 1 d . . . . .
H45 H 0.381789 1.555184 0.027510 0.085 Uiso 1 1 calc R U . . .
C46 C 0.3620(3) 1.4655(8) 0.0574(3) 0.089(3) Uani 1 1 d . . . . .
H46 H 0.386403 1.431285 0.066217 0.107 Uiso 1 1 calc R U . . .
C47 C 0.3279(3) 1.4441(8) 0.0681(3) 0.078(3) Uani 1 1 d . . . . .
H47 H 0.330697 1.399454 0.085972 0.094 Uiso 1 1 calc R U . . .
C48 C 0.2382(3) 1.3345(5) 0.0546(3) 0.061(2) Uani 1 1 d . . . . .
C49 C 0.2065(4) 1.3056(7) 0.0257(3) 0.096(4) Uani 1 1 d . . . . .
H49 H 0.187667 1.347465 0.010689 0.115 Uiso 1 1 calc R U . . .
C50 C 0.2017(5) 1.2065(9) 0.0178(4) 0.113(4) Uani 1 1 d . . . . .
H50 H 0.179189 1.186710 -0.002168 0.136 Uiso 1 1 d R U . . .
C51 C 0.2264(5) 1.1479(10) 0.0374(4) 0.107(4) Uani 1 1 d . U . . .
H51 H 0.222738 1.085865 0.031193 0.129 Uiso 1 1 d R U . . .
C52 C 0.2584(4) 1.1749(10) 0.0666(5) 0.115(4) Uani 1 1 d . U . . .
H52 H 0.276640 1.130545 0.080495 0.138 Uiso 1 1 calc R U . . .
C53 C 0.2658(4) 1.2688(7) 0.0774(4) 0.100(4) Uani 1 1 d . U . . .
H53 H 0.287634 1.286111 0.098317 0.120 Uiso 1 1 calc R U . . .
C54 C 0.0781(3) 1.0513(5) 0.2272(2) 0.058(2) Uani 1 1 d . . . . .
H54 H 0.093519 0.993477 0.229968 0.070 Uiso 1 1 calc R U . . .
C55 C 0.0346(3) 1.0595(6) 0.21982(19) 0.057(2) Uani 1 1 d . . . . .
H55 H 0.014879 1.009226 0.217743 0.069 Uiso 1 1 calc R U . . .
C56 C 0.0260(2) 1.1560(6) 0.21924(19) 0.0536(19) Uani 1 1 d . . . . .
H56 H -0.001020 1.183890 0.216061 0.064 Uiso 1 1 calc R U . . .
C57 C 0.0637(3) 1.2036(6) 0.2263(2) 0.0572(19) Uani 1 1 d . . . . .
H57 H 0.067129 1.270583 0.227525 0.069 Uiso 1 1 calc R U . . .
C58 C 0.0952(2) 1.1398(6) 0.23076(19) 0.0531(18) Uani 1 1 d . . . . .
H58 H 0.124548 1.154278 0.235556 0.064 Uiso 1 1 calc R U . . .
C59 C -0.0212(2) 1.0664(7) 0.0951(2) 0.060(2) Uani 1 1 d . . . . .
H59A H -0.037676 1.011464 0.093936 0.072 Uiso 1 1 calc R U . . .
H59B H -0.035364 1.103607 0.073676 0.072 Uiso 1 1 calc R U . . .
C60 C 0.0212(2) 1.0395(6) 0.0948(2) 0.0554(19) Uani 1 1 d . . . . .
H60A H 0.033715 1.091219 0.086697 0.067 Uiso 1 1 calc R U . . .
H60B H 0.018546 0.989105 0.077760 0.067 Uiso 1 1 calc R U . . .
C61 C -0.0577(2) 1.0840(8) 0.1523(2) 0.067(3) Uani 1 1 d . . . . .
C62 C -0.0630(3) 0.9917(9) 0.1539(3) 0.093(4) Uani 1 1 d . . . . .
H62 H -0.045927 0.952179 0.146731 0.111 Uiso 1 1 calc R U . . .
C63 C -0.0936(4) 0.9546(10) 0.1662(3) 0.102(4) Uani 1 1 d . U . . .
H63 H -0.097690 0.891538 0.166851 0.123 Uiso 1 1 d R U . . .
C64 C -0.1173(3) 1.0155(11) 0.1776(3) 0.095(3) Uani 1 1 d . U . . .
H64 H -0.137163 0.991492 0.186323 0.115 Uiso 1 1 d R U . . .
C65 C -0.1136(3) 1.1086(10) 0.1769(3) 0.088(3) Uani 1 1 d . U . . .
H65 H -0.130597 1.147128 0.184592 0.105 Uiso 1 1 d R U . . .
C66 C -0.0826(3) 1.1448(9) 0.1635(2) 0.084(3) Uani 1 1 d . . . . .
H66 H -0.078916 1.207931 0.162347 0.100 Uiso 1 1 d R U . . .
C67 C -0.0335(3) 1.2472(7) 0.1226(2) 0.064(2) Uani 1 1 d . . . . .
C68 C -0.0156(3) 1.3222(7) 0.1436(3) 0.070(2) Uani 1 1 d . . . . .
H68 H 0.007267 1.313878 0.164943 0.084 Uiso 1 1 calc R U . . .
C69 C -0.0314(4) 1.4118(8) 0.1334(3) 0.091(3) Uani 1 1 d . . . . .
H69 H -0.019595 1.461730 0.148328 0.109 Uiso 1 1 calc R U . . .
C70 C -0.0644(4) 1.4248(10) 0.1013(4) 0.105(4) Uani 1 1 d . U . . .
H70 H -0.073994 1.483853 0.093702 0.126 Uiso 1 1 calc R U . . .
C71 C -0.0818(4) 1.3547(10) 0.0818(3) 0.095(3) Uani 1 1 d . U . . .
H71 H -0.104370 1.365250 0.060515 0.114 Uiso 1 1 calc R U . . .
C72 C -0.0685(3) 1.2602(9) 0.0908(3) 0.085(3) Uani 1 1 d . . . . .
H72 H -0.082316 1.211083 0.076303 0.101 Uiso 1 1 calc R U . . .
C73 C 0.0382(3) 0.8881(6) 0.1458(2) 0.060(2) Uani 1 1 d . . . . .
C74 C 0.0597(4) 0.8399(6) 0.1784(3) 0.074(3) Uani 1 1 d . . . . .
H74 H 0.080310 0.869451 0.197308 0.089 Uiso 1 1 calc R U . . .
C75 C 0.0503(5) 0.7500(8) 0.1824(3) 0.105(4) Uani 1 1 d . . . . .
H75 H 0.064248 0.718578 0.203985 0.126 Uiso 1 1 calc R U . . .
C76 C 0.0202(5) 0.7067(8) 0.1542(5) 0.114(5) Uani 1 1 d . . . . .
H76 H 0.011905 0.647370 0.157474 0.137 Uiso 1 1 calc R U . . .
C77 C 0.0030(5) 0.7483(10) 0.1229(5) 0.121(5) Uani 1 1 d . . . . .
H77 H -0.015036 0.715845 0.103130 0.145 Uiso 1 1 calc R U . . .
C78 C 0.0112(4) 0.8396(8) 0.1183(3) 0.097(4) Uani 1 1 d . . . . .
H78 H -0.002283 0.868049 0.095923 0.116 Uiso 1 1 calc R U . . .
C79 C 0.1051(2) 0.9904(5) 0.1379(2) 0.0538(18) Uani 1 1 d . . . . .
C80 C 0.1092(3) 0.9461(7) 0.1081(3) 0.071(2) Uani 1 1 d . . . . .
H80 H 0.085465 0.923925 0.089935 0.085 Uiso 1 1 calc R U . . .
C81 C 0.1465(4) 0.9335(8) 0.1042(3) 0.085(3) Uani 1 1 d . U . . .
H81 H 0.148373 0.904202 0.083537 0.102 Uiso 1 1 calc R U . . .
C82 C 0.1816(3) 0.9648(7) 0.1313(3) 0.083(3) Uani 1 1 d . U . . .
H82 H 0.207574 0.954847 0.129341 0.100 Uiso 1 1 calc R U . . .
C83 C 0.1789(3) 1.0093(8) 0.1603(4) 0.092(3) Uani 1 1 d . . . . .
H83 H 0.202825 1.031851 0.178010 0.110 Uiso 1 1 calc R U . . .
C84 C 0.1400(3) 1.0226(7) 0.1645(3) 0.071(2) Uani 1 1 d . . . . .
H84 H 0.138213 1.052806 0.185036 0.085 Uiso 1 1 calc R U . . .
N8 N 0.16920(17) 1.4723(4) 0.08040(16) 0.0430(13) Uani 1 1 d . . . . .
N2 N 0.06985(17) 1.2033(4) 0.15061(15) 0.0414(12) Uani 1 1 d . . . . .
N3 N 0.1719(2) 1.2701(5) 0.1470(2) 0.0583(17) Uani 1 1 d . . . . .
N4 N 0.1275(2) 1.4293(4) 0.16179(17) 0.0551(16) Uani 1 1 d . . . . .
N5 N 0.06495(18) 1.4185(4) 0.08760(16) 0.0445(13) Uani 1 1 d . . . . .
N6 N 0.10739(17) 1.2591(4) 0.06958(16) 0.0452(13) Uani 1 1 d . . . . .
P1 P 0.22774(6) 1.62774(12) 0.09915(5) 0.0421(4) Uani 1 1 d . . . . .
P2 P 0.24579(6) 1.45668(12) 0.06553(5) 0.0443(4) Uani 1 1 d . . . . .
P3 P -0.01708(6) 1.13135(15) 0.13667(5) 0.0497(5) Uani 1 1 d . . . . .
P4 P 0.05393(6) 1.00496(13) 0.14060(5) 0.0457(4) Uani 1 1 d . . . . .
P5 P -0.04444(10) 1.18475(18) -0.01071(6) 0.0820(8) Uani 1 1 d D U . . .
P6 P 0.11442(13) 1.3186(3) -0.09396(13) 0.1185(12) Uani 1 1 d . U . . .
P8 P 0.000000 1.4264(4) 0.250000 0.1156(17) Uani 1 2 d DS TU P . .
F1 F -0.0660(2) 1.2321(6) 0.01435(17) 0.151(4) Uani 1 1 d D U . . .
F5 F -0.0241(2) 1.1302(5) -0.03536(17) 0.119(2) Uani 1 1 d D U . . .
F2 F -0.0128(3) 1.2690(7) -0.0100(3) 0.085(4) Uani 0.5 1 d D U P A 1
F3 F -0.0753(3) 1.2294(8) -0.0465(2) 0.080(3) Uani 0.5 1 d D U P A 1
F4 F -0.0712(5) 1.0974(9) -0.0133(5) 0.123(7) Uani 0.5 1 d D U P A 1
F6 F -0.0092(4) 1.1523(10) 0.0258(3) 0.080(5) Uani 0.5 1 d D U P A 1
F2A F -0.0343(7) 1.2825(9) -0.0220(5) 0.196(9) Uani 0.5 1 d D U P A 2
F3A F -0.0894(4) 1.1813(13) -0.0420(4) 0.158(7) Uani 0.5 1 d D U P A 2
F4A F -0.0566(4) 1.0864(6) 0.0018(4) 0.101(5) Uani 0.5 1 d D U P A 2
F6A F -0.0036(3) 1.1809(9) 0.0233(3) 0.080(5) Uani 0.5 1 d D U P A 2
F7 F 0.0813(4) 1.3531(8) -0.1310(3) 0.187(5) Uani 1 1 d . U . . .
F8 F 0.1401(3) 1.2729(9) -0.1168(3) 0.181(4) Uani 1 1 d . U . . .
F9 F 0.0896(3) 1.2214(7) -0.0973(4) 0.188(4) Uani 1 1 d . U . . .
F10 F 0.0889(3) 1.3593(6) -0.0716(3) 0.138(3) Uani 1 1 d . U . . .
F11 F 0.1467(3) 1.2813(8) -0.0578(3) 0.165(4) Uani 1 1 d . U . . .
F12 F 0.1387(3) 1.4105(6) -0.0907(3) 0.147(3) Uani 1 1 d . U . . .
F19 F -0.0283(4) 1.5010(6) 0.2242(3) 0.195(5) Uani 1 1 d D U . . .
F20 F -0.0276(3) 1.3464(5) 0.2247(2) 0.124(3) Uani 1 1 d D U . . .
F21 F 0.0278(3) 1.4197(6) 0.2252(3) 0.152(3) Uani 1 1 d D U . . .
P7 P 0.29771(13) 1.4560(4) 0.23047(10) 0.0936(14) Uani 0.6 1 d D U P B 1
F13 F 0.2847(3) 1.5217(8) 0.2572(3) 0.129(3) Uani 0.6 1 d D U P B 1
F14 F 0.3399(2) 1.4289(7) 0.2622(2) 0.106(3) Uani 0.6 1 d D U P B 1
F15 F 0.2745(4) 1.3781(8) 0.2428(3) 0.129(3) Uani 0.6 1 d D U P B 1
F16 F 0.3178(3) 1.5425(6) 0.2203(3) 0.107(3) Uani 0.6 1 d D U P B 1
F17 F 0.2559(2) 1.4782(10) 0.1978(2) 0.126(3) Uani 0.6 1 d D U P B 1
F18 F 0.3109(4) 1.3935(8) 0.2030(3) 0.125(3) Uani 0.6 1 d D U P B 1
P7A P 0.3617(4) 1.2485(9) 0.2086(3) 0.157(4) Uani 0.4 1 d D U P C 2
F13A F 0.3986(6) 1.1864(16) 0.2319(7) 0.262(16) Uani 0.4 1 d D U P C 2
F14A F 0.3825(7) 1.2596(17) 0.1782(6) 0.215(12) Uani 0.4 1 d D U P C 2
F15A F 0.3265(6) 1.3170(14) 0.1854(6) 0.179(9) Uani 0.4 1 d D U P C 2
F16A F 0.3839(8) 1.3378(13) 0.2287(6) 0.211(12) Uani 0.4 1 d D U P C 2
F17A F 0.3403(7) 1.2407(17) 0.2383(5) 0.177(9) Uani 0.4 1 d D U P C 2
F18A F 0.3381(6) 1.1600(11) 0.1881(5) 0.156(8) Uani 0.4 1 d D U P C 2
N7 N 0.1603(5) 1.3122(12) 0.2738(6) 0.201(7) Uani 1 1 d D U . . .
C85 C 0.2168(7) 1.4228(16) 0.3013(7) 0.243(11) Uani 1 1 d D U . . .
H85A H 0.242254 1.423853 0.296158 0.365 Uiso 1 1 calc R U . . .
H85B H 0.202765 1.480569 0.294431 0.365 Uiso 1 1 calc R U . . .
H85C H 0.222967 1.412524 0.327064 0.365 Uiso 1 1 calc R U . . .
C86 C 0.1905(6) 1.3493(16) 0.2806(7) 0.205(9) Uani 1 1 d D U . . .
N1 N -0.0069(12) 0.8522(13) 0.2459(12) 0.115(9) Uani 0.5 1 d . U P D -1
H1A H 0.013008 0.864124 0.237945 0.138 Uiso 0.5 1 d R U P D -1
H1B H -0.027532 0.836584 0.227285 0.173 Uiso 0.5 1 d R U P D -1
H1C H -0.015842 0.894274 0.256885 0.138 Uiso 0.5 1 d R U P D -1
H1D H 0.001788 0.808804 0.261375 0.173 Uiso 0.5 1 d R U P D -1


_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 C1 2.048(7) . y
Ru1 C2 2.004(7) . y
Ru1 N3 2.097(7) . y
Ru1 N4 2.105(6) . y
Ru1 N5 2.096(6) . y
Ru1 N6 2.105(6) . y
Fe1 C23 2.101(8) . y
Fe1 C24 2.097(8) . y
Fe1 C25 2.061(7) . y
Fe1 C26 2.080(7) . y
Fe1 C27 2.099(8) . y
Fe1 N8 1.914(6) . y
Fe1 P1 2.204(2) . y
Fe1 P2 2.217(2) . y
Fe2 C54 2.118(7) . y
Fe2 C55 2.075(7) . y
Fe2 C56 2.088(7) . y
Fe2 C57 2.153(8) . y
Fe2 C58 2.161(7) . y
Fe2 N2 1.889(5) . y
Fe2 P3 2.254(2) . y
Fe2 P4 2.265(2) . y
C1 N8 1.174(9) . ?
C2 N2 1.171(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.346(14) . ?
C3 N3 1.353(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.37(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(14) . ?
C7 H7 0.9300 . ?
C7 N3 1.347(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(13) . ?
C8 N4 1.330(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(12) . ?
C12 H12 0.9300 . ?
C12 N4 1.346(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(12) . ?
C13 N5 1.354(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(12) . ?
C17 H17 0.9300 . ?
C17 N5 1.362(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(12) . ?
C18 N6 1.354(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.351(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.416(12) . ?
C22 H22 0.9300 . ?
C22 N6 1.336(9) . ?
C23 H23 0.9800 . ?
C23 C24 1.407(12) . ?
C23 C27 1.396(13) . ?
C24 H24 0.9800 . ?
C24 C25 1.409(11) . ?
C25 H25 0.9800 . ?
C25 C26 1.421(12) . ?
C26 H26 0.9800 . ?
C26 C27 1.435(11) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.499(11) . ?
C28 P1 1.855(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 P2 1.836(8) . ?
C30 C31 1.397(11) . ?
C30 C35 1.374(11) . ?
C30 P1 1.825(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.414(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(12) . ?
C36 C41 1.355(13) . ?
C36 P1 1.825(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.52(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.24(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.344(19) . ?
C40 H40 0.9300 . ?
C40 C41 1.402(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.348(12) . ?
C42 C47 1.371(12) . ?
C42 P2 1.830(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.426(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.299(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.408(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.332(14) . ?
C48 C53 1.419(15) . ?
C48 P2 1.824(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.471(15) . ?
C50 H50 0.9301 . ?
C50 C51 1.256(19) . ?
C51 H51 0.9301 . ?
C51 C52 1.336(19) . ?
C52 H52 0.9300 . ?
C52 C53 1.424(17) . ?
C53 H53 0.9300 . ?
C54 H54 0.9800 . ?
C54 C55 1.424(12) . ?
C54 C58 1.402(11) . ?
C55 H55 0.9800 . ?
C55 C56 1.432(12) . ?
C56 H56 0.9800 . ?
C56 C57 1.409(11) . ?
C57 H57 0.9800 . ?
C57 C58 1.389(11) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.512(11) . ?
C59 P3 1.833(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 P4 1.816(8) . ?
C61 C62 1.358(16) . ?
C61 C66 1.400(14) . ?
C61 P3 1.836(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.401(13) . ?
C63 H63 0.9300 . ?
C63 C64 1.374(18) . ?
C64 H64 0.9301 . ?
C64 C65 1.362(17) . ?
C65 H65 0.9296 . ?
C65 C66 1.436(13) . ?
C66 H66 0.9298 . ?
C67 C68 1.374(14) . ?
C67 C72 1.405(13) . ?
C67 P3 1.801(9) . ?
C68 H68 0.9300 . ?
C68 C69 1.415(13) . ?
C69 H69 0.9300 . ?
C69 C70 1.376(17) . ?
C70 H70 0.9300 . ?
C70 C71 1.287(18) . ?
C71 H71 0.9300 . ?
C71 C72 1.451(16) . ?
C72 H72 0.9300 . ?
C73 C74 1.411(13) . ?
C73 C78 1.346(13) . ?
C73 P4 1.815(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.367(13) . ?
C75 H75 0.9300 . ?
C75 C76 1.371(19) . ?
C76 H76 0.9300 . ?
C76 C77 1.30(2) . ?
C77 H77 0.9300 . ?
C77 C78 1.379(17) . ?
C78 H78 0.9300 . ?
C79 C80 1.375(12) . ?
C79 C84 1.366(13) . ?
C79 P4 1.808(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.353(13) . ?
C81 H81 0.9300 . ?
C81 C82 1.374(16) . ?
C82 H82 0.9300 . ?
C82 C83 1.331(15) . ?
C83 H83 0.9300 . ?
C83 C84 1.412(12) . ?
C84 H84 0.9300 . ?
P5 F1 1.571(5) . ?
P5 F5 1.580(5) . ?
P5 F2 1.630(7) . ?
P5 F3 1.567(7) . ?
P5 F4 1.551(8) . ?
P5 F6 1.583(8) . ?
P5 F2A 1.562(9) . ?
P5 F3A 1.601(8) . ?
P5 F4A 1.611(8) . ?
P5 F6A 1.560(8) . ?
P6 F7 1.575(10) . ?
P6 F8 1.595(10) . ?
P6 F9 1.631(12) . ?
P6 F10 1.551(9) . ?
P6 F11 1.555(10) . ?
P6 F12 1.557(10) . ?
P8 F19 1.566(7) 2 ?
P8 F19 1.566(7) . ?
P8 F20 1.604(7) . ?
P8 F20 1.604(7) 2 ?
P8 F21 1.576(6) 2 ?
P8 F21 1.576(6) . ?
P7 F13 1.585(7) . ?
P7 F14 1.591(7) . ?
P7 F15 1.551(7) . ?
P7 F16 1.550(7) . ?
P7 F17 1.586(7) . ?
P7 F18 1.583(8) . ?
P7A F13A 1.564(9) . ?
P7A F14A 1.586(9) . ?
P7A F15A 1.584(9) . ?
P7A F16A 1.569(9) . ?
P7A F17A 1.571(9) . ?
P7A F18A 1.581(9) . ?
N7 C86 1.116(9) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C85 C86 1.450(10) . ?
N1 H1A 0.8599 . ?
N1 H1B 0.8501 . ?
N1 H1C 0.8600 . ?
N1 H1D 0.8504 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 N3 90.9(3) . . y
C1 Ru1 N4 91.2(3) . . y
C1 Ru1 N5 88.4(3) . . y
C1 Ru1 N6 87.3(3) . . y
C2 Ru1 C1 178.2(3) . . y
C2 Ru1 N3 87.9(3) . . y
C2 Ru1 N4 90.1(3) . . y
C2 Ru1 N5 92.9(3) . . y
C2 Ru1 N6 91.4(3) . . y
N3 Ru1 N4 88.6(3) . . y
N3 Ru1 N6 93.4(3) . . y
N4 Ru1 N6 177.6(2) . . y
N5 Ru1 N3 177.4(3) . . y
N5 Ru1 N4 88.9(2) . . y
N5 Ru1 N6 89.1(2) . . y
C23 Fe1 P1 122.9(3) . . y
C23 Fe1 P2 152.6(3) . . y
C24 Fe1 C23 39.2(3) . . y
C24 Fe1 C27 65.9(4) . . y
C24 Fe1 P1 94.4(3) . . y
C24 Fe1 P2 152.0(2) . . y
C25 Fe1 C23 66.2(3) . . y
C25 Fe1 C24 39.6(3) . . y
C25 Fe1 C26 40.1(3) . . y
C25 Fe1 C27 66.7(3) . . y
C25 Fe1 P1 100.4(3) . . y
C25 Fe1 P2 113.0(2) . . y
C26 Fe1 C23 66.5(3) . . y
C26 Fe1 C24 66.8(3) . . y
C26 Fe1 C27 40.2(3) . . y
C26 Fe1 P1 136.3(2) . . y
C26 Fe1 P2 94.8(3) . . y
C27 Fe1 C23 38.8(4) . . y
C27 Fe1 P1 160.0(3) . . y
C27 Fe1 P2 114.2(3) . . y
N8 Fe1 C23 90.3(3) . . y
N8 Fe1 C24 119.6(3) . . y
N8 Fe1 C25 156.5(3) . . y
N8 Fe1 C26 132.8(3) . . y
N8 Fe1 C27 96.3(3) . . y
N8 Fe1 P1 90.93(18) . . y
N8 Fe1 P2 88.41(18) . . y
P1 Fe1 P2 84.49(8) . . y
C54 Fe2 C57 64.1(3) . . y
C54 Fe2 C58 38.2(3) . . y
C54 Fe2 P3 136.0(3) . . y
C54 Fe2 P4 95.5(2) . . y
C55 Fe2 C54 39.7(3) . . y
C55 Fe2 C56 40.2(3) . . y
C55 Fe2 C57 65.8(3) . . y
C55 Fe2 C58 65.5(3) . . y
C55 Fe2 P3 98.1(2) . . y
C55 Fe2 P4 105.6(2) . . y
C56 Fe2 C54 65.8(3) . . y
C56 Fe2 C57 38.8(3) . . y
C56 Fe2 C58 64.6(3) . . y
C56 Fe2 P3 89.3(2) . . y
C56 Fe2 P4 143.6(2) . . y
C57 Fe2 C58 37.6(3) . . y
C57 Fe2 P3 117.7(2) . . y
C57 Fe2 P4 157.3(2) . . y
C58 Fe2 P3 153.5(2) . . y
C58 Fe2 P4 119.9(2) . . y
N2 Fe2 C54 130.5(3) . . y
N2 Fe2 C55 161.9(3) . . y
N2 Fe2 C56 126.6(3) . . y
N2 Fe2 C57 96.4(3) . . y
N2 Fe2 C58 98.4(3) . . y
N2 Fe2 P3 93.50(18) . . y
N2 Fe2 P4 89.50(18) . . y
P3 Fe2 P4 83.64(8) . . y
N8 C1 Ru1 173.9(6) . . ?
N2 C2 Ru1 174.8(6) . . ?
C4 C3 H3 117.7 . . ?
C4 C3 N3 124.6(11) . . ?
N3 C3 H3 117.7 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(12) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(11) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(12) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.3 . . ?
N3 C7 C6 121.4(11) . . ?
N3 C7 H7 119.3 . . ?
C9 C8 H8 118.0 . . ?
N4 C8 H8 118.0 . . ?
N4 C8 C9 124.1(10) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(10) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(9) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.6(9) . . ?
C12 C11 H11 121.2 . . ?
C11 C12 H12 117.9 . . ?
N4 C12 C11 124.2(9) . . ?
N4 C12 H12 117.9 . . ?
C14 C13 H13 119.0 . . ?
N5 C13 H13 119.0 . . ?
N5 C13 C14 122.0(8) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(9) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.5(8) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(8) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 118.9 . . ?
N5 C17 C16 122.3(8) . . ?
N5 C17 H17 118.9 . . ?
C19 C18 H18 119.1 . . ?
N6 C18 H18 119.1 . . ?
N6 C18 C19 121.9(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(8) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(9) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(8) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 118.8 . . ?
N6 C22 C21 122.3(8) . . ?
N6 C22 H22 118.8 . . ?
Fe1 C23 H23 125.5 . . ?
C24 C23 Fe1 70.3(4) . . ?
C24 C23 H23 125.5 . . ?
C27 C23 Fe1 70.5(5) . . ?
C27 C23 H23 125.5 . . ?
C27 C23 C24 109.0(7) . . ?
Fe1 C24 H24 126.2 . . ?
C23 C24 Fe1 70.6(5) . . ?
C23 C24 H24 126.2 . . ?
C23 C24 C25 107.7(8) . . ?
C25 C24 Fe1 68.8(4) . . ?
C25 C24 H24 126.2 . . ?
Fe1 C25 H25 125.6 . . ?
C24 C25 Fe1 71.6(4) . . ?
C24 C25 H25 125.6 . . ?
C24 C25 C26 108.7(8) . . ?
C26 C25 Fe1 70.6(4) . . ?
C26 C25 H25 125.6 . . ?
Fe1 C26 H26 126.8 . . ?
C25 C26 Fe1 69.2(4) . . ?
C25 C26 H26 126.8 . . ?
C25 C26 C27 106.5(8) . . ?
C27 C26 Fe1 70.6(4) . . ?
C27 C26 H26 126.8 . . ?
Fe1 C27 H27 125.9 . . ?
C23 C27 Fe1 70.7(5) . . ?
C23 C27 C26 108.2(8) . . ?
C23 C27 H27 125.9 . . ?
C26 C27 Fe1 69.2(4) . . ?
C26 C27 H27 125.9 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C29 C28 P1 111.7(5) . . ?
P1 C28 H28A 109.3 . . ?
P1 C28 H28B 109.3 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
C28 C29 P2 109.1(5) . . ?
H29A C29 H29B 108.3 . . ?
P2 C29 H29A 109.9 . . ?
P2 C29 H29B 109.9 . . ?
C31 C30 P1 120.5(6) . . ?
C35 C30 C31 119.1(7) . . ?
C35 C30 P1 120.3(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(9) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.3(9) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(8) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(9) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 120.2(8) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 P1 121.9(8) . . ?
C41 C36 C37 117.0(9) . . ?
C41 C36 P1 121.1(6) . . ?
C36 C37 H37 121.8 . . ?
C36 C37 C38 116.4(12) . . ?
C38 C37 H37 121.8 . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.8(13) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(14) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.5(14) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 C40 123.3(11) . . ?
C36 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
C43 C42 C47 117.4(7) . . ?
C43 C42 P2 121.9(6) . . ?
C47 C42 P2 120.6(6) . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.5(9) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(9) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.3(8) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 119.1(9) . . ?
C47 C46 H46 120.5 . . ?
C42 C47 C46 120.9(9) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C49 C48 C53 119.1(9) . . ?
C49 C48 P2 120.9(8) . . ?
C53 C48 P2 120.0(8) . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 119.0(12) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 118.5 . . ?
C51 C50 C49 122.4(14) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 119.9(14) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 118.6 . . ?
C51 C52 C53 122.8(14) . . ?
C53 C52 H52 118.6 . . ?
C48 C53 C52 116.7(12) . . ?
C48 C53 H53 121.6 . . ?
C52 C53 H53 121.6 . . ?
Fe2 C54 H54 125.7 . . ?
C55 C54 Fe2 68.5(4) . . ?
C55 C54 H54 125.7 . . ?
C58 C54 Fe2 72.5(4) . . ?
C58 C54 H54 125.7 . . ?
C58 C54 C55 108.5(7) . . ?
Fe2 C55 H55 126.8 . . ?
C54 C55 Fe2 71.8(4) . . ?
C54 C55 H55 126.8 . . ?
C54 C55 C56 106.3(7) . . ?
C56 C55 Fe2 70.3(4) . . ?
C56 C55 H55 126.8 . . ?
Fe2 C56 H56 126.0 . . ?
C55 C56 Fe2 69.4(4) . . ?
C55 C56 H56 126.0 . . ?
C57 C56 Fe2 73.1(4) . . ?
C57 C56 C55 108.0(7) . . ?
C57 C56 H56 126.0 . . ?
Fe2 C57 H57 125.7 . . ?
C56 C57 Fe2 68.1(4) . . ?
C56 C57 H57 125.7 . . ?
C58 C57 Fe2 71.5(5) . . ?
C58 C57 C56 108.6(8) . . ?
C58 C57 H57 125.7 . . ?
Fe2 C58 H58 125.7 . . ?
C54 C58 Fe2 69.2(4) . . ?
C54 C58 H58 125.7 . . ?
C57 C58 Fe2 70.9(4) . . ?
C57 C58 C54 108.6(7) . . ?
C57 C58 H58 125.7 . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C60 C59 P3 111.1(5) . . ?
P3 C59 H59A 109.4 . . ?
P3 C59 H59B 109.4 . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
C59 C60 P4 109.5(5) . . ?
H60A C60 H60B 108.2 . . ?
P4 C60 H60A 109.8 . . ?
P4 C60 H60B 109.8 . . ?
C62 C61 C66 120.2(9) . . ?
C62 C61 P3 121.0(8) . . ?
C66 C61 P3 118.7(8) . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C63 121.6(13) . . ?
C63 C62 H62 119.2 . . ?
C62 C63 H63 121.9 . . ?
C64 C63 C62 117.2(13) . . ?
C64 C63 H63 120.8 . . ?
C63 C64 H64 117.9 . . ?
C65 C64 C63 124.4(11) . . ?
C65 C64 H64 117.6 . . ?
C64 C65 H65 121.4 . . ?
C64 C65 C66 117.1(11) . . ?
C66 C65 H65 121.5 . . ?
C61 C66 C65 119.3(12) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.6 . . ?
C68 C67 C72 119.2(10) . . ?
C68 C67 P3 122.2(7) . . ?
C72 C67 P3 118.3(9) . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 120.9(10) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.8(13) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.5(12) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 117.7 . . ?
C70 C71 C72 124.5(11) . . ?
C72 C71 H71 117.7 . . ?
C67 C72 C71 116.0(12) . . ?
C67 C72 H72 122.0 . . ?
C71 C72 H72 122.0 . . ?
C74 C73 P4 118.8(7) . . ?
C78 C73 C74 116.9(9) . . ?
C78 C73 P4 123.6(8) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.4(10) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 120.3 . . ?
C74 C75 C76 119.4(12) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.2(11) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.3(13) . . ?
C78 C77 H77 119.3 . . ?
C73 C78 C77 121.2(12) . . ?
C73 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
C80 C79 P4 119.2(7) . . ?
C84 C79 C80 118.7(8) . . ?
C84 C79 P4 122.0(6) . . ?
C79 C80 H80 118.9 . . ?
C81 C80 C79 122.3(11) . . ?
C81 C80 H80 118.9 . . ?
C80 C81 H81 120.6 . . ?
C80 C81 C82 118.9(11) . . ?
C82 C81 H81 120.6 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.5(10) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 119.6 . . ?
C82 C83 C84 120.9(11) . . ?
C84 C83 H83 119.6 . . ?
C79 C84 C83 118.7(9) . . ?
C79 C84 H84 120.7 . . ?
C83 C84 H84 120.7 . . ?
C1 N8 Fe1 172.3(6) . . ?
C2 N2 Fe2 174.8(6) . . ?
C3 N3 Ru1 120.4(6) . . ?
C7 N3 Ru1 122.8(6) . . ?
C7 N3 C3 116.5(8) . . ?
C8 N4 Ru1 121.6(6) . . ?
C8 N4 C12 115.8(8) . . ?
C12 N4 Ru1 122.6(6) . . ?
C13 N5 Ru1 122.3(5) . . ?
C13 N5 C17 117.7(7) . . ?
C17 N5 Ru1 119.9(5) . . ?
C18 N6 Ru1 119.6(5) . . ?
C22 N6 Ru1 122.8(5) . . ?
C22 N6 C18 117.6(7) . . ?
C28 P1 Fe1 109.6(3) . . ?
C30 P1 Fe1 117.5(3) . . ?
C30 P1 C28 105.2(4) . . ?
C30 P1 C36 100.7(3) . . ?
C36 P1 Fe1 118.5(3) . . ?
C36 P1 C28 103.8(4) . . ?
C29 P2 Fe1 105.2(3) . . ?
C42 P2 Fe1 120.1(3) . . ?
C42 P2 C29 103.0(4) . . ?
C48 P2 Fe1 118.7(3) . . ?
C48 P2 C29 103.3(4) . . ?
C48 P2 C42 104.1(3) . . ?
C59 P3 Fe2 109.8(3) . . ?
C59 P3 C61 105.2(4) . . ?
C61 P3 Fe2 115.5(3) . . ?
C67 P3 Fe2 113.8(3) . . ?
C67 P3 C59 107.1(4) . . ?
C67 P3 C61 104.9(4) . . ?
C60 P4 Fe2 104.5(3) . . ?
C73 P4 Fe2 122.5(3) . . ?
C73 P4 C60 105.2(4) . . ?
C79 P4 Fe2 114.9(3) . . ?
C79 P4 C60 105.0(4) . . ?
C79 P4 C73 103.2(4) . . ?
F1 P5 F5 175.9(5) . . ?
F1 P5 F2 96.4(6) . . ?
F1 P5 F6 87.2(7) . . ?
F1 P5 F3A 87.0(6) . . ?
F1 P5 F4A 88.6(6) . . ?
F5 P5 F2 87.5(5) . . ?
F5 P5 F6 91.9(7) . . ?
F5 P5 F3A 92.1(6) . . ?
F5 P5 F4A 87.3(5) . . ?
F3 P5 F1 92.9(5) . . ?
F3 P5 F5 88.5(5) . . ?
F3 P5 F2 86.9(5) . . ?
F3 P5 F6 171.7(7) . . ?
F4 P5 F1 90.2(8) . . ?
F4 P5 F5 85.8(8) . . ?
F4 P5 F2 173.1(9) . . ?
F4 P5 F3 94.6(7) . . ?
F4 P5 F6 93.7(8) . . ?
F6 P5 F2 84.9(6) . . ?
F2A P5 F1 88.4(8) . . ?
F2A P5 F5 95.7(9) . . ?
F2A P5 F3A 93.7(10) . . ?
F2A P5 F4A 176.9(10) . . ?
F3A P5 F4A 85.3(8) . . ?
F6A P5 F1 88.1(6) . . ?
F6A P5 F5 92.3(6) . . ?
F6A P5 F2A 92.8(8) . . ?
F6A P5 F3A 171.7(9) . . ?
F6A P5 F4A 87.9(6) . . ?
F7 P6 F8 89.3(6) . . ?
F7 P6 F9 90.6(7) . . ?
F8 P6 F9 88.2(7) . . ?
F10 P6 F7 91.2(6) . . ?
F10 P6 F8 177.8(7) . . ?
F10 P6 F9 89.7(6) . . ?
F10 P6 F11 89.4(6) . . ?
F10 P6 F12 91.1(6) . . ?
F11 P6 F7 178.1(8) . . ?
F11 P6 F8 90.0(6) . . ?
F11 P6 F9 87.6(7) . . ?
F11 P6 F12 91.9(6) . . ?
F12 P6 F7 89.9(7) . . ?
F12 P6 F8 91.1(6) . . ?
F12 P6 F9 179.1(6) . . ?
F19 P8 F19 92.2(9) 2 . ?
F19 P8 F20 177.4(6) . 2 ?
F19 P8 F20 90.4(5) . . ?
F19 P8 F20 177.4(6) 2 . ?
F19 P8 F20 90.4(5) 2 2 ?
F19 P8 F21 91.3(6) 2 2 ?
F19 P8 F21 91.3(6) . . ?
F19 P8 F21 93.6(6) . 2 ?
F19 P8 F21 93.6(6) 2 . ?
F20 P8 F20 87.0(7) 2 . ?
F21 P8 F20 86.3(5) 2 2 ?
F21 P8 F20 88.6(5) . 2 ?
F21 P8 F20 88.6(5) 2 . ?
F21 P8 F20 86.3(5) . . ?
F21 P8 F21 173.0(8) 2 . ?
F13 P7 F14 91.6(5) . . ?
F13 P7 F17 91.2(6) . . ?
F15 P7 F13 86.9(6) . . ?
F15 P7 F14 90.4(6) . . ?
F15 P7 F17 88.7(6) . . ?
F15 P7 F18 95.0(7) . . ?
F16 P7 F13 85.9(6) . . ?
F16 P7 F14 91.9(5) . . ?
F16 P7 F15 172.6(8) . . ?
F16 P7 F17 89.4(6) . . ?
F16 P7 F18 92.2(6) . . ?
F17 P7 F14 177.0(7) . . ?
F18 P7 F13 178.0(7) . . ?
F18 P7 F14 89.1(6) . . ?
F18 P7 F17 88.2(7) . . ?
F13A P7A F14A 90.2(10) . . ?
F13A P7A F15A 176.0(12) . . ?
F13A P7A F16A 91.9(10) . . ?
F13A P7A F17A 91.5(10) . . ?
F13A P7A F18A 89.5(9) . . ?
F15A P7A F14A 87.9(9) . . ?
F16A P7A F14A 91.1(10) . . ?
F16A P7A F15A 84.7(13) . . ?
F16A P7A F17A 88.0(14) . . ?
F16A P7A F18A 178.5(13) . . ?
F17A P7A F14A 178.1(13) . . ?
F17A P7A F15A 90.3(13) . . ?
F17A P7A F18A 91.4(9) . . ?
F18A P7A F14A 89.5(9) . . ?
F18A P7A F15A 94.0(10) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
N7 C86 C85 147(3) . . ?
H1A N1 H1B 106.1 . . ?
H1A N1 H1C 120.0 . . ?
H1A N1 H1D 106.0 . . ?
H1B N1 H1C 106.1 . . ?
H1B N1 H1D 112.8 . . ?
H1C N1 H1D 106.1 . . ?

_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_ccdc2233237
_database_code_depnum_ccdc_archive 'CCDC 2233237'
loop_
_audit_author_name
_audit_author_address
'Yong Wang'
;Hubei Key Laboratory of Drug Synthesis and Optimization, Jingchu University of Technology, Jingmen, 
China
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.02.15 svn.rb8c1d4dc for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H78 Fe2 N6 P4 Ru, 4(F3 P0.5), 7[H2O], 0.625[], 0.5[], 0.25[], 0.375[]'
_chemical_formula_sum            'C84 H92 F12 Fe2 N6 O7 P6 Ru'
_chemical_formula_weight         1924.22
_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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   30.879(4)
_cell_length_b                   30.879(4)
_cell_length_c                   20.440(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19490(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5828
_cell_measurement_theta_min      2.1146
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004),CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7904
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            123917
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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                9921
_reflns_number_total             17137
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         17137
_refine_ls_number_restraints     575
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1143P)²+48.3706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{P7, P7A}
3. Restrained distances
 P7-F7 = P7-F8 = P7-F9 = P7-F10 = P7-F11 = P7-F12
 1.58 with sigma of 0.01
 F10-F11 = F7-F12 = F9-F8
 3.16 with sigma of 0.02
 F7-F9 = F7-F11 = F7-F8 = F7-F10 = F9-F11 = F9-F12 = F9-F10
 2.23 with sigma of 0.02
 F11-F12 = F11-F8
 2.23 with sigma of 0.02
 P6-F5 = P6-F6
 1.58 with sigma of 0.01
 P8-F13 = P8-F14 = P8-F15 = P8-F16 = P8-F17 = P8-F18
 1.58 with sigma of 0.01
 F15-F18 = F14-F17 = F13-F16
 3.16 with sigma of 0.02
 F13-F14 = F13-F15 = F13-F17 = F13-F18 = F14-F15 = F14-F16 = F14-F18
 2.23 with sigma of 0.02
 F15-F16 = F15-F17
 2.23 with sigma of 0.02
 P8A-F13A = P8A-F14A = P8A-F15A = P8A-F16A = P8A-F17A = P8A-F18A
 1.58 with sigma of 0.01
 F15A-F17A = F14A-F16A = F13A-F18A
 3.16 with sigma of 0.02
 F13A-F16A = F13A-F17A = F13A-F14A = F13A-F15A = F16A-F17A = F16A-F18A
 2.23 with sigma of 0.02
 F16A-F15A = F17A-F18A = F17A-F14A
 2.23 with sigma of 0.02
 P7A-F7A = P7A-F8A = P7A-F9A = P7A-F10A = P7A-F11A = P7A-F12A
 1.58 with sigma of 0.01
 F8A-F12A = F9A-F7A = F11A-F10A
 3.16 with sigma of 0.02
 F7A-F11A = F7A-F8A = F7A-F10A = F7A-F12A = F11A-F8A = F11A-F9A
 2.23 with sigma of 0.02
 F11A-F12A = F8A-F9A = F8A-F10A
 2.23 with sigma of 0.02
 P6A-F4A = P6A-F5A = P6A-F4AA = P6A-F5AA = P6A-F5AC = P6A-F5AB
 1.58 with sigma of 0.01
 F4A-F5AA = F5A-F4AA = F5AC-F5AB
 3.16 with sigma of 0.02
 F4A-F5A = F4A-F5AC = F4A-F4AA = F4A-F5AB = F5A-F5AC = F5A-F5AA = F5A-F5AB
 2.23 with sigma of 0.02
 F5AC-F5AA = F5AC-F4AA
 2.23 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(P8) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(F17) \\sim Ueq,
Uanis(P6) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F5AB) \\sim Ueq, Uanis(P6A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A)
\\sim Ueq, Uanis(F4AA) \\sim Ueq, Uanis(F5AA) \\sim Ueq, Uanis(F5AC) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(P7) = Uanis(P7A)
5. Rigid body (RIGU) restrains
 F13A, P8A, F14A, F15A, F16A, F17A, F18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F15, P8, F13, F14, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4AA, P6A, F4A, F5A, F5AA, F5AB, F5AC
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5, P6, F4, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8A, P7A, F7A, F9A, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, P7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: P6(0.125) F4(0.5) F5(0.125) F6(0.125) P6A(0.125) F4A(0.125)
 F5A(0.125) F4AA(0.125) F5AA(0.125) F5AB(0.125) F5AC(0.125) P7(0.5) F7(0.5)
 F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) P7A(0.5) F7A(0.5) F8A(0.5) F9A(0.5)
 F10A(0.5) F11A(0.5) F12A(0.5) P8(0.125) F13(0.125) F14(0.125) F15(0.125)
 F16(0.125) F17(0.125) F18(0.125) P8A(0.125) F13A(0.125) F14A(0.125)
 F15A(0.125) F16A(0.125) F17A(0.125) F18A(0.125)
7.a Ternary CH refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C54(H54), C55(H55),
 C56(H56), C57(H57), C58(H58)
7.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C59(H59A,H59B), C60(H60A,H60B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
  C20(H20), C21(H21), C22(H22), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69),
  C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77),
 C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.27259(2) 0.98493(2) 0.37666(3) 0.05155(18) Uani 1 1 d . . . . .
Fe1 Fe 0.23998(4) 0.97122(3) 0.13540(5) 0.0617(3) Uani 1 1 d . . . . .
Fe2 Fe 0.31710(3) 1.01715(3) 0.61261(5) 0.0522(3) Uani 1 1 d . . . . .
C1 C 0.2580(2) 0.9726(2) 0.2833(3) 0.0502(15) Uani 1 1 d . . . . .
C2 C 0.2883(2) 0.9999(2) 0.4707(3) 0.0530(16) Uani 1 1 d . . . . .
C3 C 0.3697(3) 0.9760(3) 0.3794(4) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.364053 0.959824 0.416733 0.089 Uiso 1 1 calc R U . . .
C4 C 0.4123(3) 0.9801(3) 0.3569(6) 0.093(3) Uani 1 1 d . . . . .
H4 H 0.434688 0.966278 0.379009 0.112 Uiso 1 1 calc R U . . .
C5 C 0.4209(4) 1.0041(4) 0.3030(6) 0.104(3) Uani 1 1 d . U . . .
H5 H 0.449097 1.006836 0.287633 0.125 Uiso 1 1 calc R U . . .
C6 C 0.3879(4) 1.0238(4) 0.2719(5) 0.103(3) Uani 1 1 d . . . . .
H6 H 0.393257 1.040539 0.235001 0.124 Uiso 1 1 calc R U . . .
C7 C 0.3464(3) 1.0193(3) 0.2946(4) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.324015 1.033338 0.272637 0.093 Uiso 1 1 calc R U . . .
C8 C 0.2263(3) 1.0616(3) 0.3180(4) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.207805 1.040164 0.302322 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2186(3) 1.1040(3) 0.2992(4) 0.085(3) Uani 1 1 d . . . . .
H9 H 0.195652 1.110482 0.271387 0.103 Uiso 1 1 calc R U . . .
C10 C 0.2449(4) 1.1362(3) 0.3216(5) 0.095(3) Uani 1 1 d . . . . .
H10 H 0.240340 1.164883 0.309453 0.113 Uiso 1 1 calc R U . . .
C11 C 0.2785(3) 1.1251(3) 0.3628(5) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.297314 1.146086 0.378721 0.102 Uiso 1 1 calc R U . . .
C12 C 0.2836(3) 1.0827(3) 0.3798(4) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.305705 1.075758 0.408908 0.084 Uiso 1 1 calc R U . . .
C13 C 0.1861(3) 0.9991(3) 0.4442(3) 0.0647(19) Uani 1 1 d . . . . .
H13 H 0.199261 1.024656 0.457978 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1449(3) 0.9904(3) 0.4647(4) 0.075(2) Uani 1 1 d . . . . .
H14 H 0.130414 1.009961 0.491597 0.090 Uiso 1 1 calc R U . . .
C15 C 0.1251(3) 0.9531(4) 0.4457(5) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.097160 0.946465 0.459586 0.113 Uiso 1 1 calc R U . . .
C16 C 0.1477(3) 0.9257(3) 0.4054(5) 0.087(3) Uani 1 1 d . . . . .
H16 H 0.134980 0.899922 0.391520 0.104 Uiso 1 1 calc R U . . .
C17 C 0.1890(2) 0.9360(3) 0.3853(4) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.203453 0.917087 0.357368 0.082 Uiso 1 1 calc R U . . .
C18 C 0.2756(3) 0.9016(3) 0.4530(4) 0.071(2) Uani 1 1 d . . . . .
H18 H 0.265125 0.919345 0.486126 0.085 Uiso 1 1 calc R U . . .
C19 C 0.2802(3) 0.8582(3) 0.4653(5) 0.093(3) Uani 1 1 d . . . . .
H19 H 0.273556 0.847370 0.506606 0.111 Uiso 1 1 calc R U . . .
C20 C 0.2943(3) 0.8306(3) 0.4175(5) 0.085(3) Uani 1 1 d . . . . .
H20 H 0.296462 0.800889 0.424488 0.103 Uiso 1 1 calc R U . . .
C21 C 0.3052(3) 0.8490(3) 0.3586(4) 0.080(2) Uani 1 1 d . . . . .
H21 H 0.315721 0.831690 0.324959 0.095 Uiso 1 1 calc R U . . .
C22 C 0.3008(3) 0.8923(3) 0.3491(4) 0.068(2) Uani 1 1 d . . . . .
H22 H 0.308572 0.903764 0.308674 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2827(4) 0.9985(4) 0.0668(6) 0.105(3) Uani 1 1 d . . . . .
H23 H 0.309591 0.985745 0.050303 0.126 Uiso 1 1 calc R U . . .
C24 C 0.2785(4) 1.0267(3) 0.1184(5) 0.100(3) Uani 1 1 d . . . . .
H24 H 0.302599 1.035550 0.146634 0.120 Uiso 1 1 calc R U . . .
C25 C 0.2369(4) 1.0404(3) 0.1265(5) 0.097(3) Uani 1 1 d . . . . .
H25 H 0.226240 1.060875 0.159353 0.116 Uiso 1 1 calc R U . . .
C26 C 0.2131(4) 1.0206(3) 0.0779(5) 0.101(3) Uani 1 1 d . . . . .
H26 H 0.182196 1.024968 0.069183 0.121 Uiso 1 1 calc R U . . .
C27 C 0.2418(5) 0.9934(3) 0.0412(4) 0.106(4) Uani 1 1 d . . . . .
H27 H 0.234277 0.976806 0.001980 0.127 Uiso 1 1 calc R U . . .
C28 C 0.2290(3) 0.8699(3) 0.1737(5) 0.080(2) Uani 1 1 d . . . . .
H28A H 0.234070 0.839626 0.163365 0.096 Uiso 1 1 calc R U . . .
H28B H 0.234681 0.873992 0.220001 0.096 Uiso 1 1 calc R U . . .
C29 C 0.1835(3) 0.8811(3) 0.1593(4) 0.076(2) Uani 1 1 d . . . . .
H29A H 0.165611 0.872433 0.195968 0.092 Uiso 1 1 calc R U . . .
H29B H 0.174116 0.864782 0.121310 0.092 Uiso 1 1 calc R U . . .
C30 C 0.2693(3) 0.8804(3) 0.0449(4) 0.088(3) Uani 1 1 d . . . . .
C31 C 0.2434(4) 0.8445(5) 0.0270(7) 0.137(4) Uani 1 1 d . U . . .
H31 H 0.224606 0.832396 0.057491 0.165 Uiso 1 1 calc R U . . .
C32 C 0.2460(5) 0.8262(5) -0.0385(8) 0.156(5) Uani 1 1 d . U . . .
H32 H 0.232746 0.800377 -0.050589 0.187 Uiso 1 1 calc R U . . .
C33 C 0.2693(5) 0.8505(5) -0.0792(7) 0.139(5) Uani 1 1 d . U . . .
H33 H 0.265349 0.844564 -0.123446 0.167 Uiso 1 1 calc R U . . .
C34 C 0.2975(5) 0.8819(5) -0.0659(7) 0.140(5) Uani 1 1 d . U . . .
H34 H 0.315991 0.892972 -0.097699 0.168 Uiso 1 1 calc R U . . .
C35 C 0.2978(4) 0.8978(4) -0.0003(5) 0.122(4) Uani 1 1 d . . . . .
H35 H 0.317000 0.919625 0.011914 0.146 Uiso 1 1 calc R U . . .
C36 C 0.3183(3) 0.8919(3) 0.1611(4) 0.070(2) Uani 1 1 d . . . . .
C37 C 0.3296(3) 0.8487(3) 0.1765(4) 0.090(3) Uani 1 1 d . . . . .
H37 H 0.310220 0.826421 0.167519 0.107 Uiso 1 1 calc R U . . .
C38 C 0.3690(4) 0.8395(4) 0.2045(5) 0.108(3) Uani 1 1 d . . . . .
H38 H 0.375511 0.811033 0.215407 0.130 Uiso 1 1 calc R U . . .
C39 C 0.3987(4) 0.8712(5) 0.2167(5) 0.110(4) Uani 1 1 d . . . . .
H39 H 0.425802 0.864494 0.233610 0.132 Uiso 1 1 calc R U . . .
C40 C 0.3877(4) 0.9124(5) 0.2035(5) 0.112(4) Uani 1 1 d . . . . .
H40 H 0.407064 0.934456 0.213745 0.134 Uiso 1 1 calc R U . . .
C41 C 0.3474(3) 0.9234(3) 0.1745(4) 0.082(2) Uani 1 1 d . . . . .
H41 H 0.341032 0.952166 0.164794 0.099 Uiso 1 1 calc R U . . .
C42 C 0.1406(3) 0.9403(3) 0.0718(4) 0.085(3) Uani 1 1 d . . . . .
C43 C 0.1030(5) 0.9631(5) 0.0710(7) 0.144(5) Uani 1 1 d . U . . .
H43 H 0.093876 0.977862 0.108242 0.173 Uiso 1 1 calc R U . . .
C44 C 0.0773(6) 0.9642(6) 0.0127(9) 0.185(6) Uani 1 1 d . U . . .
H44 H 0.052368 0.981040 0.010931 0.222 Uiso 1 1 calc R U . . .
C45 C 0.0896(6) 0.9408(6) -0.0394(8) 0.167(6) Uani 1 1 d . U . . .
H45 H 0.071270 0.938943 -0.075388 0.201 Uiso 1 1 calc R U . . .
C46 C 0.1273(5) 0.9204(5) -0.0407(6) 0.133(4) Uani 1 1 d . U . . .
H46 H 0.136780 0.907023 -0.078940 0.160 Uiso 1 1 calc R U . . .
C47 C 0.1523(4) 0.9191(4) 0.0148(5) 0.119(4) Uani 1 1 d . . . . .
H47 H 0.178002 0.903354 0.014137 0.143 Uiso 1 1 calc R U . . .
C48 C 0.1402(3) 0.9585(3) 0.2081(3) 0.069(2) Uani 1 1 d . . . . .
C49 C 0.1080(3) 0.9320(4) 0.2358(5) 0.103(3) Uani 1 1 d . . . . .
H49 H 0.106381 0.902904 0.224173 0.124 Uiso 1 1 calc R U . . .
C50 C 0.0793(4) 0.9487(5) 0.2794(6) 0.116(4) Uani 1 1 d . U . . .
H50 H 0.057769 0.931078 0.296566 0.140 Uiso 1 1 calc R U . . .
C51 C 0.0816(4) 0.9905(5) 0.2981(5) 0.111(4) Uani 1 1 d . . . . .
H51 H 0.062700 1.000986 0.329691 0.133 Uiso 1 1 calc R U . . .
C52 C 0.1114(3) 1.0173(4) 0.2711(5) 0.098(3) Uani 1 1 d . . . . .
H52 H 0.111994 1.046324 0.283061 0.117 Uiso 1 1 calc R U . . .
C53 C 0.1413(3) 1.0017(3) 0.2253(4) 0.081(2) Uani 1 1 d . . . . .
H53 H 0.161598 1.020172 0.206615 0.097 Uiso 1 1 calc R U . . .
C54 C 0.3412(3) 0.9542(3) 0.6270(5) 0.076(2) Uani 1 1 d . . . . .
H54 H 0.328896 0.927875 0.607721 0.091 Uiso 1 1 calc R U . . .
C55 C 0.3287(3) 0.9721(3) 0.6863(5) 0.076(2) Uani 1 1 d . . . . .
H55 H 0.307446 0.960281 0.717035 0.092 Uiso 1 1 calc R U . . .
C56 C 0.3542(3) 1.0099(3) 0.6952(4) 0.085(3) Uani 1 1 d . . . . .
H56 H 0.353892 1.028870 0.733614 0.102 Uiso 1 1 calc R U . . .
C57 C 0.3825(3) 1.0137(3) 0.6404(5) 0.080(2) Uani 1 1 d . . . . .
H57 H 0.404625 1.035973 0.633546 0.096 Uiso 1 1 calc R U . . .
C58 C 0.3730(3) 0.9794(3) 0.5988(5) 0.074(2) Uani 1 1 d . . . . .
H58 H 0.387034 0.973696 0.556664 0.089 Uiso 1 1 calc R U . . .
C59 C 0.2627(2) 1.1007(2) 0.5684(3) 0.0574(17) Uani 1 1 d . . . . .
H59A H 0.259303 1.131755 0.564264 0.069 Uiso 1 1 calc R U . . .
H59B H 0.256636 1.087559 0.526258 0.069 Uiso 1 1 calc R U . . .
C60 C 0.2312(2) 1.0831(2) 0.6200(3) 0.0592(18) Uani 1 1 d . . . . .
H60A H 0.202667 1.079753 0.600881 0.071 Uiso 1 1 calc R U . . .
H60B H 0.229059 1.103429 0.656038 0.071 Uiso 1 1 calc R U . . .
C61 C 0.3516(2) 1.1071(2) 0.5267(3) 0.0546(16) Uani 1 1 d . . . . .
C62 C 0.3506(3) 1.1510(2) 0.5088(4) 0.067(2) Uani 1 1 d . . . . .
H62 H 0.334144 1.170531 0.532754 0.080 Uiso 1 1 calc R U . . .
C63 C 0.3744(3) 1.1650(3) 0.4552(4) 0.080(2) Uani 1 1 d . . . . .
H63 H 0.372657 1.193716 0.441597 0.097 Uiso 1 1 calc R U . . .
C64 C 0.4008(3) 1.1359(3) 0.4218(5) 0.085(3) Uani 1 1 d . . . . .
H64 H 0.417588 1.145460 0.386912 0.102 Uiso 1 1 calc R U . . .
C65 C 0.4022(3) 1.0932(3) 0.4399(4) 0.073(2) Uani 1 1 d . . . . .
H65 H 0.419351 1.073762 0.416763 0.088 Uiso 1 1 calc R U . . .
C66 C 0.3782(2) 1.0793(2) 0.4923(4) 0.0640(19) Uani 1 1 d . . . . .
H66 H 0.379900 1.050408 0.504895 0.077 Uiso 1 1 calc R U . . .
C67 C 0.3305(3) 1.1264(2) 0.6588(3) 0.0635(19) Uani 1 1 d . . . . .
C68 C 0.3027(3) 1.1600(3) 0.6765(5) 0.081(2) Uani 1 1 d . . . . .
H68 H 0.277539 1.164672 0.652503 0.097 Uiso 1 1 calc R U . . .
C69 C 0.3122(4) 1.1866(3) 0.7297(6) 0.105(4) Uani 1 1 d . . . . .
H69 H 0.292971 1.208572 0.741170 0.126 Uiso 1 1 calc R U . . .
C70 C 0.3483(5) 1.1812(4) 0.7644(5) 0.109(4) Uani 1 1 d . . . . .
H70 H 0.353561 1.198544 0.800719 0.131 Uiso 1 1 calc R U . . .
C71 C 0.3773(4) 1.1503(4) 0.7469(5) 0.107(4) Uani 1 1 d . . . . .
H71 H 0.403067 1.147858 0.770043 0.128 Uiso 1 1 calc R U . . .
C72 C 0.3692(3) 1.1221(3) 0.6945(4) 0.085(3) Uani 1 1 d . . . . .
H72 H 0.389166 1.100812 0.683538 0.103 Uiso 1 1 calc R U . . .
C73 C 0.2464(3) 1.0333(3) 0.7392(4) 0.073(2) Uani 1 1 d . . . . .
C74 C 0.2263(4) 1.0008(4) 0.7744(5) 0.117(4) Uani 1 1 d . U . . .
H74 H 0.214765 0.976851 0.753035 0.140 Uiso 1 1 calc R U . . .
C75 C 0.2236(5) 1.0043(5) 0.8433(7) 0.162(5) Uani 1 1 d . U . . .
H75 H 0.208983 0.983343 0.867344 0.194 Uiso 1 1 calc R U . . .
C76 C 0.2433(6) 1.0397(6) 0.8754(7) 0.159(5) Uani 1 1 d . U . . .
H76 H 0.242176 1.041775 0.920758 0.191 Uiso 1 1 calc R U . . .
C77 C 0.2636(5) 1.0706(5) 0.8403(5) 0.137(5) Uani 1 1 d . . . . .
H77 H 0.276350 1.094314 0.860829 0.164 Uiso 1 1 calc R U . . .
C78 C 0.2650(3) 1.0662(3) 0.7737(4) 0.091(3) Uani 1 1 d . . . . .
H78 H 0.279903 1.087224 0.750184 0.109 Uiso 1 1 calc R U . . .
C79 C 0.2081(3) 0.9915(3) 0.6304(4) 0.0649(19) Uani 1 1 d . . . . .
C80 C 0.1653(3) 1.0022(3) 0.6410(4) 0.080(2) Uani 1 1 d . . . . .
H80 H 0.158035 1.030072 0.654234 0.096 Uiso 1 1 calc R U . . .
C81 C 0.1331(3) 0.9715(4) 0.6319(5) 0.094(3) Uani 1 1 d . . . . .
H81 H 0.104304 0.978211 0.640586 0.112 Uiso 1 1 calc R U . . .
C82 C 0.1441(3) 0.9315(4) 0.6103(5) 0.097(3) Uani 1 1 d . . . . .
H82 H 0.122537 0.911212 0.602013 0.116 Uiso 1 1 calc R U . . .
C83 C 0.1867(3) 0.9205(3) 0.6004(5) 0.089(3) Uani 1 1 d . . . . .
H83 H 0.193980 0.892558 0.587600 0.106 Uiso 1 1 calc R U . . .
C84 C 0.2185(3) 0.9510(3) 0.6094(4) 0.071(2) Uani 1 1 d . . . . .
H84 H 0.247253 0.943886 0.601081 0.086 Uiso 1 1 calc R U . . .
N1 N 0.25024(19) 0.96913(18) 0.2268(3) 0.0566(14) Uani 1 1 d . . . . .
N2 N 0.29729(18) 1.00810(16) 0.5251(3) 0.0495(13) Uani 1 1 d . . . . .
N3 N 0.3370(2) 0.9953(2) 0.3478(3) 0.0637(16) Uani 1 1 d . . . . .
N4 N 0.25852(18) 1.04992(19) 0.3571(3) 0.0548(14) Uani 1 1 d . . . . .
N5 N 0.20871(18) 0.97195(19) 0.4044(3) 0.0553(14) Uani 1 1 d . . . . .
N6 N 0.28571(18) 0.91933(18) 0.3956(3) 0.0554(14) Uani 1 1 d . . . . .
P1 P 0.26585(7) 0.90377(7) 0.12588(9) 0.0630(5) Uani 1 1 d . . . . .
P2 P 0.17496(7) 0.93871(7) 0.14357(9) 0.0622(5) Uani 1 1 d . . . . .
P3 P 0.31824(6) 1.08784(6) 0.59351(8) 0.0525(4) Uani 1 1 d . . . . .
P4 P 0.25084(6) 1.02994(6) 0.65065(9) 0.0559(5) Uani 1 1 d . . . . .
P5 P 0.000000 1.000000 0.500000 0.0759(9) Uani 1 2 d S . P . .
F1 F -0.0421(3) 0.9895(3) 0.4611(5) 0.179(3) Uani 1 1 d . . . . .
F2 F 0.0246(2) 1.0049(2) 0.4330(3) 0.144(3) Uani 1 1 d . . . . .
F3 F 0.0124(3) 0.95101(19) 0.5012(3) 0.144(3) Uani 1 1 d . . . . .
P6 P 0.250000 1.250000 0.4925(9) 0.073(4) Uani 0.5 4 d DS TU P A 1
F4 F 0.2514(10) 1.2998(4) 0.5002(14) 0.183(9) Uani 0.5 1 d . . P A 1
F5 F 0.250000 1.250000 0.5700(10) 0.31(2) Uani 0.5 4 d DS T P A 1
F6 F 0.250000 1.250000 0.4155(9) 0.246(18) Uani 0.5 4 d DS T P A 1
P6A P 0.250000 1.250000 0.5025(8) 0.086(5) Uani 0.5 4 d DS TU P B 2
F4A F 0.2646(12) 1.2859(10) 0.5530(15) 0.081(7) Uani 0.125 1 d D U P B 2
F5A F 0.2445(12) 1.2858(10) 0.4475(15) 0.079(6) Uani 0.125 1 d D U P B 2
F4AA F 0.2576(14) 1.2149(11) 0.5577(17) 0.088(7) Uani 0.125 1 d D U P B 2
F5AA F 0.2375(12) 1.2142(11) 0.4499(18) 0.083(7) Uani 0.125 1 d D U P B 2
F5AB F 0.2015(5) 1.2567(17) 0.5239(18) 0.084(7) Uani 0.125 1 d D U P B 2
F5AC F 0.2993(4) 1.2446(15) 0.4813(15) 0.081(7) Uani 0.125 1 d D U P B 2
P7 P 0.29135(9) 0.83615(10) 0.68877(15) 0.1003(9) Uani 0.5 1 d D . P C 1
F7 F 0.2618(5) 0.8773(4) 0.6946(10) 0.179(7) Uani 0.5 1 d D . P C 1
F8 F 0.3054(8) 0.8478(7) 0.6177(6) 0.194(9) Uani 0.5 1 d D . P C 1
F9 F 0.2842(5) 0.8277(5) 0.7645(4) 0.123(5) Uani 0.5 1 d D . P C 1
F10 F 0.3318(4) 0.8655(4) 0.7080(8) 0.121(5) Uani 0.5 1 d D . P C 1
F11 F 0.2545(5) 0.8064(6) 0.6679(11) 0.209(10) Uani 0.5 1 d D . P C 1
F12 F 0.3252(5) 0.7980(5) 0.6908(8) 0.134(5) Uani 0.5 1 d D . P C 1
P7A P 0.29135(9) 0.83615(10) 0.68877(15) 0.1003(9) Uani 0.5 1 d D . P D 2
F7A F 0.2820(8) 0.8685(5) 0.6318(7) 0.175(8) Uani 0.5 1 d D . P D 2
F8A F 0.2422(3) 0.8343(8) 0.7087(11) 0.212(9) Uani 0.5 1 d D . P D 2
F9A F 0.3019(8) 0.8015(8) 0.7424(12) 0.276(13) Uani 0.5 1 d D . P D 2
F10A F 0.2998(9) 0.8725(6) 0.7388(9) 0.244(11) Uani 0.5 1 d D . P D 2
F11A F 0.2818(8) 0.7977(5) 0.6386(10) 0.233(11) Uani 0.5 1 d D . P D 2
F12A F 0.3401(3) 0.8317(10) 0.6705(15) 0.269(12) Uani 0.5 1 d D . P D 2
P8 P 0.1348(7) 1.1517(7) 0.1625(11) 0.128(10) Uani 0.125 1 d D U P E 1
F13 F 0.1827(8) 1.1666(12) 0.178(2) 0.134(12) Uani 0.125 1 d D U P E 1
F14 F 0.1442(13) 1.1554(14) 0.0874(12) 0.146(12) Uani 0.125 1 d D U P E 1
F15 F 0.1197(12) 1.2003(7) 0.165(2) 0.141(12) Uani 0.125 1 d D . P E 1
F16 F 0.0869(8) 1.1364(10) 0.148(2) 0.099(10) Uani 0.125 1 d D . P E 1
F17 F 0.1253(14) 1.1472(14) 0.2381(13) 0.129(11) Uani 0.125 1 d D U P E 1
F18 F 0.1509(11) 1.1034(8) 0.1651(17) 0.095(8) Uani 0.125 1 d D . P E 1
P8A P 0.1367(6) 1.1529(7) 0.1634(9) 0.122(10) Uani 0.125 1 d D . P F 2
F13A F 0.1318(10) 1.1177(10) 0.2194(15) 0.134(14) Uani 0.125 1 d D . P F 2
F14A F 0.1705(8) 1.1779(10) 0.2080(17) 0.112(11) Uani 0.125 1 d D . P F 2
F15A F 0.1750(11) 1.1259(13) 0.133(2) 0.157(16) Uani 0.125 1 d D . P F 2
F16A F 0.1027(11) 1.1265(11) 0.1223(15) 0.142(15) Uani 0.125 1 d D . P F 2
F17A F 0.0995(8) 1.1801(11) 0.1969(14) 0.100(10) Uani 0.125 1 d D . P F 2
F18A F 0.1392(13) 1.1875(12) 0.1069(16) 0.151(15) Uani 0.125 1 d D . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.997(7) . ?
Ru1 C2 2.036(7) . ?
Ru1 N3 2.098(6) . ?
Ru1 N4 2.092(6) . ?
Ru1 N5 2.091(6) . ?
Ru1 N6 2.102(6) . ?
Fe1 C23 2.101(10) . ?
Fe1 C24 2.114(10) . ?
Fe1 C25 2.145(10) . ?
Fe1 C26 2.096(9) . ?
Fe1 C27 2.044(8) . ?
Fe1 N1 1.896(6) . ?
Fe1 P1 2.239(2) . ?
Fe1 P2 2.251(2) . ?
Fe2 C54 2.101(8) . ?
Fe2 C55 2.081(7) . ?
Fe2 C56 2.053(8) . ?
Fe2 C57 2.100(8) . ?
Fe2 C58 2.102(8) . ?
Fe2 N2 1.911(5) . ?
Fe2 P3 2.218(2) . ?
Fe2 P4 2.224(2) . ?
C1 N1 1.185(8) . ?
C2 N2 1.173(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(13) . ?
C3 N3 1.338(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.347(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(12) . ?
C7 H7 0.9300 . ?
C7 N3 1.349(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(11) . ?
C8 N4 1.328(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(11) . ?
C12 H12 0.9300 . ?
C12 N4 1.355(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(11) . ?
C13 N5 1.361(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(11) . ?
C17 H17 0.9300 . ?
C17 N5 1.327(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(11) . ?
C18 N6 1.333(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.356(11) . ?
C22 H22 0.9300 . ?
C22 N6 1.349(9) . ?
C23 H23 0.9800 . ?
C23 C24 1.372(14) . ?
C23 C27 1.377(15) . ?
C24 H24 0.9800 . ?
C24 C25 1.362(15) . ?
C25 H25 0.9800 . ?
C25 C26 1.379(14) . ?
C26 H26 0.9800 . ?
C26 C27 1.432(15) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.478(11) . ?
C28 P1 1.829(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 P2 1.826(8) . ?
C30 C31 1.414(15) . ?
C30 C35 1.388(14) . ?
C30 P1 1.808(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.455(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.331(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.333(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.428(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.414(12) . ?
C36 C41 1.353(12) . ?
C36 P1 1.809(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.364(16) . ?
C39 H39 0.9300 . ?
C39 C40 1.345(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.419(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.359(15) . ?
C42 C47 1.386(13) . ?
C42 P2 1.811(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.432(18) . ?
C44 H44 0.9300 . ?
C44 C45 1.34(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.325(18) . ?
C46 H46 0.9300 . ?
C46 C47 1.374(14) . ?
C47 H47 0.9300 . ?
C48 C49 1.405(12) . ?
C48 C53 1.379(11) . ?
C48 P2 1.807(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.359(14) . ?
C50 H50 0.9300 . ?
C50 C51 1.347(16) . ?
C51 H51 0.9300 . ?
C51 C52 1.354(15) . ?
C52 H52 0.9300 . ?
C52 C53 1.401(12) . ?
C53 H53 0.9300 . ?
C54 H54 0.9800 . ?
C54 C55 1.387(12) . ?
C54 C58 1.379(12) . ?
C55 H55 0.9800 . ?
C55 C56 1.419(12) . ?
C56 H56 0.9800 . ?
C56 C57 1.425(13) . ?
C57 H57 0.9800 . ?
C57 C58 1.389(12) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.534(9) . ?
C59 P3 1.833(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 P4 1.859(7) . ?
C61 C62 1.402(10) . ?
C61 C66 1.382(10) . ?
C61 P3 1.811(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.389(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.393(12) . ?
C64 H64 0.9300 . ?
C64 C65 1.369(12) . ?
C65 H65 0.9300 . ?
C65 C66 1.370(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.394(11) . ?
C67 C72 1.406(11) . ?
C67 P3 1.828(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.396(12) . ?
C69 H69 0.9300 . ?
C69 C70 1.331(16) . ?
C70 H70 0.9300 . ?
C70 C71 1.356(15) . ?
C71 H71 0.9300 . ?
C71 C72 1.403(13) . ?
C72 H72 0.9300 . ?
C73 C74 1.381(12) . ?
C73 C78 1.364(11) . ?
C73 P4 1.819(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.414(16) . ?
C75 H75 0.9300 . ?
C75 C76 1.413(19) . ?
C76 H76 0.9300 . ?
C76 C77 1.348(18) . ?
C77 H77 0.9300 . ?
C77 C78 1.368(12) . ?
C78 H78 0.9300 . ?
C79 C80 1.379(11) . ?
C79 C84 1.362(11) . ?
C79 P4 1.823(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.387(12) . ?
C81 H81 0.9300 . ?
C81 C82 1.354(14) . ?
C82 H82 0.9300 . ?
C82 C83 1.373(14) . ?
C83 H83 0.9300 . ?
C83 C84 1.371(11) . ?
C84 H84 0.9300 . ?
P5 F1 1.557(7) 5_576 ?
P5 F1 1.557(7) . ?
P5 F2 1.574(6) . ?
P5 F2 1.574(6) 5_576 ?
P5 F3 1.560(6) 5_576 ?
P5 F3 1.560(6) . ?
P6 F4 1.545(12) 4_465 ?
P6 F4 1.545(12) 3_665 ?
P6 F4 1.545(12) . ?
P6 F4 1.545(12) 2_575 ?
P6 F5 1.584(10) . ?
P6 F6 1.574(10) . ?
P6A F4A 1.581(9) 2_575 ?
P6A F4A 1.581(9) 4_465 ?
P6A F4A 1.581(9) 3_665 ?
P6A F4A 1.581(9) . ?
P6A F5A 1.585(9) 3_665 ?
P6A F5A 1.585(9) . ?
P6A F5A 1.585(9) 2_575 ?
P6A F5A 1.585(9) 4_465 ?
P6A F4AA 1.582(9) 3_665 ?
P6A F4AA 1.582(9) . ?
P6A F4AA 1.582(9) 2_575 ?
P6A F4AA 1.582(9) 4_465 ?
P6A F5AA 1.588(9) 3_665 ?
P6A F5AA 1.588(9) . ?
P6A F5AA 1.588(9) 2_575 ?
P6A F5AA 1.588(9) 4_465 ?
P6A F5AB 1.575(9) . ?
P6A F5AB 1.575(10) 2_575 ?
P6A F5AB 1.575(9) 4_465 ?
P6A F5AB 1.575(9) 3_665 ?
P6A F5AC 1.591(9) 2_575 ?
P6A F5AC 1.591(9) . ?
P6A F5AC 1.591(9) 3_665 ?
P6A F5AC 1.591(9) 4_465 ?
F4A F4A 1.69(4) 3_665 ?
F4A F4A 1.69(4) 4_465 ?
F4A F4AA 0.69(4) 2_575 ?
F4A F4AA 1.08(3) 3_665 ?
F4A F5AB 0.75(5) 4_465 ?
F4A F5AC 1.55(5) 3_665 ?
F5A F5A 1.58(4) 4_465 ?
F5A F5A 1.58(4) 3_665 ?
F5A F5AA 1.18(3) 4_465 ?
F5A F5AA 0.56(4) 2_575 ?
F5A F5AB 1.65(4) 4_465 ?
F5A F5AC 0.87(5) 3_665 ?
F4AA F4AA 1.57(4) 4_465 ?
F4AA F4AA 1.57(4) 3_665 ?
F4AA F5AB 0.92(6) 3_665 ?
F4AA F5AB 1.69(4) 2_575 ?
F4AA F5AC 1.67(4) 4_465 ?
F5AA F5AA 1.65(4) 4_465 ?
F5AA F5AA 1.65(4) 3_665 ?
F5AA F5AB 1.57(5) 3_665 ?
F5AA F5AC 0.80(5) 4_465 ?
F5AB F5AC 0.87(5) 2_575 ?
P7 F7 1.570(8) . ?
P7 F8 1.557(8) . ?
P7 F9 1.586(7) . ?
P7 F10 1.593(8) . ?
P7 F11 1.524(8) . ?
P7 F12 1.576(8) . ?
P7A F7A 1.561(8) . ?
P7A F8A 1.574(8) . ?
P7A F9A 1.566(8) . ?
P7A F10A 1.542(9) . ?
P7A F11A 1.597(8) . ?
P7A F12A 1.558(9) . ?
P8 F13 1.581(9) . ?
P8 F14 1.566(9) . ?
P8 F15 1.574(9) . ?
P8 F16 1.581(9) . ?
P8 F17 1.579(9) . ?
P8 F18 1.573(9) . ?
P8A F13A 1.586(9) . ?
P8A F14A 1.586(9) . ?
P8A F15A 1.570(9) . ?
P8A F16A 1.575(9) . ?
P8A F17A 1.578(9) . ?
P8A F18A 1.575(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
C1 Ru1 C2 177.7(3) . . ?
C1 Ru1 N3 88.5(3) . . ?
C1 Ru1 N4 87.3(2) . . ?
C1 Ru1 N5 90.6(2) . . ?
C1 Ru1 N6 92.1(2) . . ?
C2 Ru1 N3 90.3(3) . . ?
C2 Ru1 N4 90.7(2) . . ?
C2 Ru1 N5 90.7(2) . . ?
C2 Ru1 N6 90.0(2) . . ?
N3 Ru1 N6 90.9(2) . . ?
N4 Ru1 N3 89.8(2) . . ?
N4 Ru1 N6 179.0(2) . . ?
N5 Ru1 N3 177.6(2) . . ?
N5 Ru1 N4 92.3(2) . . ?
N5 Ru1 N6 87.0(2) . . ?
C23 Fe1 C24 38.0(4) . . ?
C23 Fe1 C25 64.6(4) . . ?
C23 Fe1 P1 95.3(3) . . ?
C23 Fe1 P2 142.0(4) . . ?
C24 Fe1 C25 37.3(4) . . ?
C24 Fe1 P1 122.6(4) . . ?
C24 Fe1 P2 151.1(4) . . ?
C25 Fe1 P1 159.1(4) . . ?
C25 Fe1 P2 114.3(4) . . ?
C26 Fe1 C23 65.3(5) . . ?
C26 Fe1 C24 62.7(5) . . ?
C26 Fe1 C25 37.9(4) . . ?
C26 Fe1 P1 140.2(4) . . ?
C26 Fe1 P2 90.7(3) . . ?
C27 Fe1 C23 38.8(4) . . ?
C27 Fe1 C24 63.8(5) . . ?
C27 Fe1 C25 65.6(4) . . ?
C27 Fe1 C26 40.4(4) . . ?
C27 Fe1 P1 102.7(3) . . ?
C27 Fe1 P2 104.1(4) . . ?
N1 Fe1 C23 124.5(4) . . ?
N1 Fe1 C24 95.4(3) . . ?
N1 Fe1 C25 97.2(3) . . ?
N1 Fe1 C26 130.1(4) . . ?
N1 Fe1 C27 159.2(4) . . ?
N1 Fe1 P1 89.68(18) . . ?
N1 Fe1 P2 93.49(19) . . ?
P1 Fe1 P2 84.83(8) . . ?
C54 Fe2 C58 38.3(3) . . ?
C54 Fe2 P3 158.3(3) . . ?
C54 Fe2 P4 116.1(3) . . ?
C55 Fe2 C54 38.7(3) . . ?
C55 Fe2 C57 66.7(3) . . ?
C55 Fe2 C58 65.5(4) . . ?
C55 Fe2 P3 141.5(3) . . ?
C55 Fe2 P4 91.4(3) . . ?
C56 Fe2 C54 65.6(4) . . ?
C56 Fe2 C55 40.1(3) . . ?
C56 Fe2 C57 40.1(4) . . ?
C56 Fe2 C58 65.9(4) . . ?
C56 Fe2 P3 104.1(3) . . ?
C56 Fe2 P4 104.2(3) . . ?
C57 Fe2 C54 64.9(3) . . ?
C57 Fe2 C58 38.6(3) . . ?
C57 Fe2 P3 94.7(3) . . ?
C57 Fe2 P4 143.1(3) . . ?
C58 Fe2 P3 120.6(3) . . ?
C58 Fe2 P4 154.3(3) . . ?
N2 Fe2 C54 96.2(3) . . ?
N2 Fe2 C55 129.4(3) . . ?
N2 Fe2 C56 158.8(3) . . ?
N2 Fe2 C57 123.6(3) . . ?
N2 Fe2 C58 93.2(3) . . ?
N2 Fe2 P3 89.10(16) . . ?
N2 Fe2 P4 93.36(18) . . ?
P3 Fe2 P4 84.34(8) . . ?
N1 C1 Ru1 174.1(6) . . ?
N2 C2 Ru1 179.3(6) . . ?
C4 C3 H3 119.6 . . ?
N3 C3 H3 119.6 . . ?
N3 C3 C4 120.8(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(10) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(10) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(11) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.0 . . ?
N3 C7 C6 122.0(10) . . ?
N3 C7 H7 119.0 . . ?
C9 C8 H8 118.3 . . ?
N4 C8 H8 118.3 . . ?
N4 C8 C9 123.5(8) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(9) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.1(9) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(9) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 117.9 . . ?
N4 C12 C11 124.3(8) . . ?
N4 C12 H12 117.9 . . ?
C14 C13 H13 118.7 . . ?
N5 C13 H13 118.7 . . ?
N5 C13 C14 122.6(8) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(8) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.7(8) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(9) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.0 . . ?
N5 C17 C16 122.1(8) . . ?
N5 C17 H17 119.0 . . ?
C19 C18 H18 118.6 . . ?
N6 C18 H18 118.6 . . ?
N6 C18 C19 122.7(7) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(8) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 121.8 . . ?
C19 C20 C21 116.5(8) . . ?
C21 C20 H20 121.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(8) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 118.6 . . ?
N6 C22 C21 122.9(8) . . ?
N6 C22 H22 118.6 . . ?
Fe1 C23 H23 126.9 . . ?
C24 C23 Fe1 71.5(6) . . ?
C24 C23 H23 126.9 . . ?
C24 C23 C27 106.2(12) . . ?
C27 C23 Fe1 68.4(6) . . ?
C27 C23 H23 126.9 . . ?
Fe1 C24 H24 123.9 . . ?
C23 C24 Fe1 70.5(6) . . ?
C23 C24 H24 123.9 . . ?
C25 C24 Fe1 72.6(6) . . ?
C25 C24 C23 112.2(11) . . ?
C25 C24 H24 123.9 . . ?
Fe1 C25 H25 126.9 . . ?
C24 C25 Fe1 70.1(6) . . ?
C24 C25 H25 126.9 . . ?
C24 C25 C26 106.1(11) . . ?
C26 C25 Fe1 69.1(5) . . ?
C26 C25 H25 126.9 . . ?
Fe1 C26 H26 126.1 . . ?
C25 C26 Fe1 73.0(6) . . ?
C25 C26 H26 126.1 . . ?
C25 C26 C27 107.9(11) . . ?
C27 C26 Fe1 67.8(5) . . ?
C27 C26 H26 126.1 . . ?
Fe1 C27 H27 126.1 . . ?
C23 C27 Fe1 72.9(6) . . ?
C23 C27 C26 107.5(11) . . ?
C23 C27 H27 126.1 . . ?
C26 C27 Fe1 71.7(5) . . ?
C26 C27 H27 126.1 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C29 C28 P1 110.5(6) . . ?
P1 C28 H28A 109.6 . . ?
P1 C28 H28B 109.6 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C28 C29 P2 113.7(6) . . ?
H29A C29 H29B 107.7 . . ?
P2 C29 H29A 108.8 . . ?
P2 C29 H29B 108.8 . . ?
C31 C30 P1 121.1(9) . . ?
C35 C30 C31 119.4(10) . . ?
C35 C30 P1 119.5(8) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(13) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 123.6 . . ?
C33 C32 C31 112.8(14) . . ?
C33 C32 H32 123.6 . . ?
C32 C33 H33 115.3 . . ?
C32 C33 C34 129.4(15) . . ?
C34 C33 H33 115.3 . . ?
C33 C34 H34 121.7 . . ?
C33 C34 C35 116.6(14) . . ?
C35 C34 H34 121.7 . . ?
C30 C35 C34 119.2(13) . . ?
C30 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 P1 120.0(7) . . ?
C41 C36 C37 118.0(9) . . ?
C41 C36 P1 122.0(7) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(11) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(12) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.9 . . ?
C40 C39 C38 118.2(11) . . ?
C40 C39 H39 120.9 . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.1(11) . . ?
C41 C40 H40 118.9 . . ?
C36 C41 C40 119.6(10) . . ?
C36 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C43 C42 C47 117.3(10) . . ?
C43 C42 P2 121.7(8) . . ?
C47 C42 P2 121.0(8) . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(14) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.5(16) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(16) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(14) . . ?
C47 C46 H46 120.3 . . ?
C42 C47 H47 118.8 . . ?
C46 C47 C42 122.3(12) . . ?
C46 C47 H47 118.8 . . ?
C49 C48 P2 121.1(7) . . ?
C53 C48 C49 118.6(8) . . ?
C53 C48 P2 119.8(7) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(11) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.1(12) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.3(10) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(10) . . ?
C53 C52 H52 119.7 . . ?
C48 C53 C52 119.1(10) . . ?
C48 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
Fe2 C54 H54 125.1 . . ?
C55 C54 Fe2 69.9(5) . . ?
C55 C54 H54 125.1 . . ?
C58 C54 Fe2 70.9(5) . . ?
C58 C54 H54 125.1 . . ?
C58 C54 C55 109.7(8) . . ?
Fe2 C55 H55 126.7 . . ?
C54 C55 Fe2 71.4(5) . . ?
C54 C55 H55 126.7 . . ?
C54 C55 C56 106.6(8) . . ?
C56 C55 Fe2 68.8(4) . . ?
C56 C55 H55 126.7 . . ?
Fe2 C56 H56 126.0 . . ?
C55 C56 Fe2 71.0(5) . . ?
C55 C56 H56 126.0 . . ?
C55 C56 C57 107.9(8) . . ?
C57 C56 Fe2 71.7(5) . . ?
C57 C56 H56 126.0 . . ?
Fe2 C57 H57 126.6 . . ?
C56 C57 Fe2 68.1(5) . . ?
C56 C57 H57 126.6 . . ?
C58 C57 Fe2 70.8(5) . . ?
C58 C57 C56 106.8(8) . . ?
C58 C57 H57 126.6 . . ?
Fe2 C58 H58 125.5 . . ?
C54 C58 Fe2 70.8(5) . . ?
C54 C58 C57 108.9(9) . . ?
C54 C58 H58 125.5 . . ?
C57 C58 Fe2 70.6(5) . . ?
C57 C58 H58 125.5 . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
C60 C59 P3 108.9(5) . . ?
P3 C59 H59A 109.9 . . ?
P3 C59 H59B 109.9 . . ?
C59 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
C59 C60 P4 109.7(5) . . ?
H60A C60 H60B 108.2 . . ?
P4 C60 H60A 109.7 . . ?
P4 C60 H60B 109.7 . . ?
C62 C61 P3 120.1(5) . . ?
C66 C61 C62 118.7(7) . . ?
C66 C61 P3 121.2(6) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(7) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.6(8) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.5(8) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.7(8) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 H66 119.2 . . ?
C65 C66 C61 121.6(7) . . ?
C65 C66 H66 119.2 . . ?
C68 C67 C72 117.3(8) . . ?
C68 C67 P3 123.1(6) . . ?
C72 C67 P3 119.6(6) . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.8(10) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 121.1(10) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.1(10) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.4(11) . . ?
C72 C71 H71 119.3 . . ?
C67 C72 H72 120.4 . . ?
C71 C72 C67 119.3(10) . . ?
C71 C72 H72 120.3 . . ?
C74 C73 P4 120.7(7) . . ?
C78 C73 C74 117.5(8) . . ?
C78 C73 P4 121.7(6) . . ?
C73 C74 H74 120.4 . . ?
C73 C74 C75 119.3(12) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.7(13) . . ?
C76 C75 H75 120.1 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.1(13) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.9 . . ?
C76 C77 C78 118.2(13) . . ?
C78 C77 H77 120.9 . . ?
C73 C78 C77 125.1(10) . . ?
C73 C78 H78 117.4 . . ?
C77 C78 H78 117.4 . . ?
C80 C79 P4 120.1(6) . . ?
C84 C79 C80 119.7(8) . . ?
C84 C79 P4 120.0(6) . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.1(9) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.4 . . ?
C82 C81 C80 119.1(9) . . ?
C82 C81 H81 120.4 . . ?
C81 C82 H82 119.6 . . ?
C81 C82 C83 120.9(9) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 120.1 . . ?
C84 C83 C82 119.8(9) . . ?
C84 C83 H83 120.1 . . ?
C79 C84 C83 120.2(9) . . ?
C79 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C1 N1 Fe1 172.5(6) . . ?
C2 N2 Fe2 173.8(5) . . ?
C3 N3 Ru1 120.8(6) . . ?
C3 N3 C7 118.1(7) . . ?
C7 N3 Ru1 121.0(6) . . ?
C8 N4 Ru1 122.1(5) . . ?
C8 N4 C12 115.6(7) . . ?
C12 N4 Ru1 122.1(5) . . ?
C13 N5 Ru1 121.8(5) . . ?
C17 N5 Ru1 120.9(5) . . ?
C17 N5 C13 117.2(7) . . ?
C18 N6 Ru1 120.9(5) . . ?
C18 N6 C22 116.5(6) . . ?
C22 N6 Ru1 122.3(5) . . ?
C28 P1 Fe1 105.3(3) . . ?
C30 P1 Fe1 118.2(3) . . ?
C30 P1 C28 107.3(5) . . ?
C30 P1 C36 103.4(4) . . ?
C36 P1 Fe1 118.2(3) . . ?
C36 P1 C28 103.1(4) . . ?
C29 P2 Fe1 108.6(3) . . ?
C42 P2 Fe1 116.8(3) . . ?
C42 P2 C29 104.7(4) . . ?
C48 P2 Fe1 115.7(3) . . ?
C48 P2 C29 106.6(4) . . ?
C48 P2 C42 103.5(4) . . ?
C59 P3 Fe2 104.3(2) . . ?
C61 P3 Fe2 117.7(2) . . ?
C61 P3 C59 104.5(3) . . ?
C61 P3 C67 102.7(3) . . ?
C67 P3 Fe2 121.0(3) . . ?
C67 P3 C59 104.9(4) . . ?
C60 P4 Fe2 109.8(2) . . ?
C73 P4 Fe2 115.4(3) . . ?
C73 P4 C60 105.1(3) . . ?
C73 P4 C79 102.0(4) . . ?
C79 P4 Fe2 118.1(3) . . ?
C79 P4 C60 105.2(4) . . ?
F1 P5 F1 180.0(6) . 5_576 ?
F1 P5 F2 91.3(5) 5_576 . ?
F1 P5 F2 91.3(5) . 5_576 ?
F1 P5 F2 88.7(5) 5_576 5_576 ?
F1 P5 F2 88.7(5) . . ?
F1 P5 F3 89.4(5) 5_576 . ?
F1 P5 F3 89.4(5) . 5_576 ?
F1 P5 F3 90.6(5) . . ?
F1 P5 F3 90.6(5) 5_576 5_576 ?
F2 P5 F2 180.0 5_576 . ?
F3 P5 F2 89.4(4) 5_576 5_576 ?
F3 P5 F2 90.6(4) . 5_576 ?
F3 P5 F2 89.4(4) . . ?
F3 P5 F2 90.6(4) 5_576 . ?
F3 P5 F3 180.0(6) . 5_576 ?
F4 P6 F4 89.4(2) 4_465 2_575 ?
F4 P6 F4 89.4(3) . 3_665 ?
F4 P6 F4 89.4(3) 2_575 3_665 ?
F4 P6 F4 168(2) . 2_575 ?
F4 P6 F4 89.4(3) . 4_465 ?
F4 P6 F4 168(2) 4_465 3_665 ?
F4 P6 F5 84.1(12) 3_665 . ?
F4 P6 F5 84.1(12) 2_575 . ?
F4 P6 F5 84.1(12) 4_465 . ?
F4 P6 F5 84.1(12) . . ?
F4 P6 F6 95.9(12) 2_575 . ?
F4 P6 F6 95.9(12) . . ?
F4 P6 F6 95.9(12) 3_665 . ?
F4 P6 F6 95.9(12) 4_465 . ?
F6 P6 F5 180.000(16) . . ?
F4A P6A F4A 98(3) 4_465 3_665 ?
F4A P6A F4A 64.8(15) 4_465 . ?
F4A P6A F4A 98(3) 2_575 . ?
F4A P6A F4A 64.8(15) 4_465 2_575 ?
F4A P6A F4A 64.8(15) 3_665 2_575 ?
F4A P6A F4A 64.8(15) 3_665 . ?
F4A P6A F5A 157.0(14) . 2_575 ?
F4A P6A F5A 100.8(13) 4_465 2_575 ?
F4A P6A F5A 100.8(13) 2_575 3_665 ?
F4A P6A F5A 100.8(13) 3_665 . ?
F4A P6A F5A 90.3(11) 2_575 2_575 ?
F4A P6A F5A 157.0(14) 2_575 . ?
F4A P6A F5A 137.6(13) . 3_665 ?
F4A P6A F5A 90.3(11) . . ?
F4A P6A F5A 137.6(13) 3_665 2_575 ?
F4A P6A F5A 157.0(14) 4_465 3_665 ?
F4A P6A F5A 90.3(11) 3_665 3_665 ?
F4A P6A F5A 137.6(13) 4_465 . ?
F4A P6A F4AA 25.3(15) 2_575 . ?
F4A P6A F4AA 88.4(10) 2_575 2_575 ?
F4A P6A F4AA 80.4(13) 4_465 2_575 ?
F4A P6A F4AA 88.4(10) . . ?
F4A P6A F4AA 40.1(13) 4_465 . ?
F4A P6A F4AA 80.4(13) 3_665 . ?
F4A P6A F4AA 40.1(13) 3_665 2_575 ?
F4A P6A F4AA 88.4(10) 3_665 3_665 ?
F4A P6A F4AA 25.3(15) . 2_575 ?
F4A P6A F4AA 80.4(13) 2_575 3_665 ?
F4A P6A F4AA 40.1(13) . 3_665 ?
F4A P6A F4AA 25.3(15) 4_465 3_665 ?
F4A P6A F5AA 177.2(14) 2_575 2_575 ?
F4A P6A F5AA 83(3) 2_575 . ?
F4A P6A F5AA 114.4(18) 4_465 . ?
F4A P6A F5AA 83(3) . 2_575 ?
F4A P6A F5AA 118.0(19) 4_465 2_575 ?
F4A P6A F5AA 83(3) 4_465 3_665 ?
F4A P6A F5AA 118.0(19) 3_665 . ?
F4A P6A F5AA 177.2(14) 3_665 3_665 ?
F4A P6A F5AA 177.2(14) . . ?
F4A P6A F5AA 118.0(19) 2_575 3_665 ?
F4A P6A F5AA 114.4(19) . 3_665 ?
F4A P6A F5AA 114.4(19) 3_665 2_575 ?
F4A P6A F5AC 88.7(10) 4_465 4_465 ?
F4A P6A F5AC 88.7(10) 3_665 3_665 ?
F4A P6A F5AC 151.5(17) 3_665 . ?
F4A P6A F5AC 112.2(15) 3_665 4_465 ?
F4A P6A F5AC 58.5(19) . 3_665 ?
F4A P6A F5AC 58.5(19) 2_575 4_465 ?
F4A P6A F5AC 88.7(10) . . ?
F4A P6A F5AC 151.5(17) . 4_465 ?
F4A P6A F5AC 151.5(17) 2_575 3_665 ?
F4A P6A F5AC 58.5(19) 3_665 2_575 ?
F4A P6A F5AC 58.5(19) 4_465 . ?
F4A P6A F5AC 88.7(10) 2_575 2_575 ?
F4A P6A F5AC 112.2(15) 2_575 . ?
F4A P6A F5AC 112.2(15) . 2_575 ?
F4A P6A F5AC 112.2(15) 4_465 3_665 ?
F4A P6A F5AC 151.5(17) 4_465 2_575 ?
F5A P6A F5A 59.8(18) . 3_665 ?
F5A P6A F5A 90(3) . 2_575 ?
F5A P6A F5A 59.8(17) 3_665 2_575 ?
F5A P6A F5AA 20.3(15) 4_465 3_665 ?
F5A P6A F5AA 20.3(15) 2_575 . ?
F5A P6A F5AA 88.8(10) . . ?
F5A P6A F5AA 20.3(15) . 2_575 ?
F5A P6A F5AA 43.6(13) 2_575 3_665 ?
F5A P6A F5AA 76.4(14) . 3_665 ?
F5A P6A F5AA 43.6(13) 3_665 . ?
F5A P6A F5AA 88.8(10) 3_665 3_665 ?
F5A P6A F5AA 76.4(14) 4_465 . ?
F5A P6A F5AA 88.8(10) 2_575 2_575 ?
F5A P6A F5AA 43.6(13) 4_465 2_575 ?
F5A P6A F5AA 76.4(14) 3_665 2_575 ?
F5A P6A F5AC 117.5(18) . 4_465 ?
F5A P6A F5AC 32.0(19) 3_665 2_575 ?
F5A P6A F5AC 117.5(18) 3_665 . ?
F5A P6A F5AC 68.3(14) 3_665 4_465 ?
F5A P6A F5AC 89.0(10) 4_465 4_465 ?
F5A P6A F5AC 32.0(19) 2_575 4_465 ?
F5A P6A F5AC 32.0(19) 4_465 . ?
F5A P6A F5AC 32.0(19) . 3_665 ?
F5A P6A F5AC 89.0(10) 2_575 2_575 ?
F5A P6A F5AC 89.0(10) 3_665 3_665 ?
F5A P6A F5AC 89.0(10) . . ?
F5A P6A F5AC 117.5(18) 2_575 3_665 ?
F5A P6A F5AC 68.3(14) 2_575 . ?
F5A P6A F5AC 68.3(14) 4_465 3_665 ?
F5A P6A F5AC 68.3(14) . 2_575 ?
F5A P6A F5AC 117.5(18) 4_465 2_575 ?
F4AA P6A F5A 177.6(14) 2_575 2_575 ?
F4AA P6A F5A 91(3) 4_465 3_665 ?
F4AA P6A F5A 177.6(14) 3_665 3_665 ?
F4AA P6A F5A 177.6(14) . . ?
F4AA P6A F5A 122.3(19) 3_665 2_575 ?
F4AA P6A F5A 118.5(19) 3_665 . ?
F4AA P6A F5A 118.5(19) 2_575 3_665 ?
F4AA P6A F5A 91(3) 2_575 . ?
F4AA P6A F5A 91(3) . 2_575 ?
F4AA P6A F5A 122.3(19) 4_465 . ?
F4AA P6A F5A 122.3(19) . 3_665 ?
F4AA P6A F5A 118.5(19) 4_465 2_575 ?
F4AA P6A F4AA 59.4(18) 3_665 2_575 ?
F4AA P6A F4AA 89(3) . 2_575 ?
F4AA P6A F4AA 59.4(18) . 3_665 ?
F4AA P6A F5AA 157.3(17) . 2_575 ?
F4AA P6A F5AA 92.4(17) 3_665 3_665 ?
F4AA P6A F5AA 157.3(17) 4_465 3_665 ?
F4AA P6A F5AA 138.8(17) 4_465 2_575 ?
F4AA P6A F5AA 138.8(18) 2_575 3_665 ?
F4AA P6A F5AA 102.3(16) 4_465 . ?
F4AA P6A F5AA 102.3(16) 3_665 2_575 ?
F4AA P6A F5AA 92.4(17) . . ?
F4AA P6A F5AA 92.4(17) 2_575 2_575 ?
F4AA P6A F5AA 102.3(16) . 3_665 ?
F4AA P6A F5AA 157.3(17) 2_575 . ?
F4AA P6A F5AA 138.8(17) 3_665 . ?
F4AA P6A F5AC 63.6(18) . 4_465 ?
F4AA P6A F5AC 146.5(19) . 3_665 ?
F4AA P6A F5AC 89.0(10) . . ?
F4AA P6A F5AC 114.0(16) 3_665 4_465 ?
F4AA P6A F5AC 63.6(18) 2_575 3_665 ?
F4AA P6A F5AC 146.5(19) 2_575 4_465 ?
F4AA P6A F5AC 114.0(16) 2_575 . ?
F4AA P6A F5AC 88.9(10) 4_465 4_465 ?
F4AA P6A F5AC 88.9(10) 3_665 3_665 ?
F4AA P6A F5AC 114.0(16) . 2_575 ?
F4AA P6A F5AC 114.0(16) 4_465 3_665 ?
F4AA P6A F5AC 146.5(19) 3_665 2_575 ?
F4AA P6A F5AC 63.6(18) 3_665 . ?
F4AA P6A F5AC 88.9(10) 2_575 2_575 ?
F4AA P6A F5AC 146.5(19) 4_465 . ?
F4AA P6A F5AC 63.6(18) 4_465 2_575 ?
F5AA P6A F5AA 95(3) 4_465 3_665 ?
F5AA P6A F5AA 62.8(18) 3_665 . ?
F5AA P6A F5AA 62.8(18) 2_575 3_665 ?
F5AA P6A F5AA 62.8(18) 4_465 2_575 ?
F5AA P6A F5AA 95(3) 2_575 . ?
F5AA P6A F5AA 62.8(18) 4_465 . ?
F5AA P6A F5AC 88.6(10) 4_465 4_465 ?
F5AA P6A F5AC 120(2) 3_665 2_575 ?
F5AA P6A F5AC 120(2) . 3_665 ?
F5AA P6A F5AC 29.0(18) . 4_465 ?
F5AA P6A F5AC 88.6(10) 3_665 3_665 ?
F5AA P6A F5AC 69.8(17) 2_575 . ?
F5AA P6A F5AC 88.6(10) . . ?
F5AA P6A F5AC 69.8(17) 4_465 3_665 ?
F5AA P6A F5AC 29.0(18) 2_575 3_665 ?
F5AA P6A F5AC 120(2) 2_575 4_465 ?
F5AA P6A F5AC 69.8(17) . 2_575 ?
F5AA P6A F5AC 69.8(17) 3_665 4_465 ?
F5AA P6A F5AC 120(2) 4_465 . ?
F5AA P6A F5AC 29.0(18) 4_465 2_575 ?
F5AA P6A F5AC 29.0(18) 3_665 . ?
F5AA P6A F5AC 88.6(10) 2_575 2_575 ?
F5AB P6A F4A 122(2) 3_665 . ?
F5AB P6A F4A 27.6(17) 3_665 2_575 ?
F5AB P6A F4A 27.6(17) 4_465 . ?
F5AB P6A F4A 90.0(11) 2_575 2_575 ?
F5AB P6A F4A 122(2) 4_465 2_575 ?
F5AB P6A F4A 90.0(11) . . ?
F5AB P6A F4A 68.8(18) . 2_575 ?
F5AB P6A F4A 27.6(17) . 3_665 ?
F5AB P6A F4A 90.0(11) 3_665 3_665 ?
F5AB P6A F4A 68.8(18) 4_465 3_665 ?
F5AB P6A F4A 122(2) 2_575 3_665 ?
F5AB P6A F4A 68.8(18) 2_575 . ?
F5AB P6A F5A 148(2) 2_575 3_665 ?
F5AB P6A F5A 63.1(18) . 3_665 ?
F5AB P6A F5A 90.2(11) . . ?
F5AB P6A F5A 63.1(18) 4_465 . ?
F5AB P6A F5A 113.0(16) 2_575 . ?
F5AB P6A F5A 148(2) 4_465 2_575 ?
F5AB P6A F5A 148(2) 3_665 . ?
F5AB P6A F5A 90.2(11) 3_665 3_665 ?
F5AB P6A F5A 63.1(18) 3_665 2_575 ?
F5AB P6A F5A 90.2(11) 2_575 2_575 ?
F5AB P6A F5A 113.0(16) 4_465 3_665 ?
F5AB P6A F5A 113.0(16) . 2_575 ?
F5AB P6A F4AA 64.7(17) 2_575 . ?
F5AB P6A F4AA 91.8(16) 3_665 3_665 ?
F5AB P6A F4AA 64.7(17) 4_465 3_665 ?
F5AB P6A F4AA 116(2) . 3_665 ?
F5AB P6A F4AA 116(2) 4_465 . ?
F5AB P6A F4AA 64.7(17) . 2_575 ?
F5AB P6A F4AA 34(2) 2_575 3_665 ?
F5AB P6A F4AA 34(2) 3_665 . ?
F5AB P6A F4AA 91.8(16) . . ?
F5AB P6A F4AA 34(2) 4_465 2_575 ?
F5AB P6A F4AA 91.8(16) 2_575 2_575 ?
F5AB P6A F4AA 116(2) 3_665 2_575 ?
F5AB P6A F5AA 109.2(19) 2_575 . ?
F5AB P6A F5AA 92.7(17) . . ?
F5AB P6A F5AA 152(2) 4_465 . ?
F5AB P6A F5AA 60(2) 3_665 . ?
F5AB P6A F5AA 60(2) 4_465 2_575 ?
F5AB P6A F5AA 109.2(19) 4_465 3_665 ?
F5AB P6A F5AA 152(2) . 3_665 ?
F5AB P6A F5AA 60(2) 2_575 3_665 ?
F5AB P6A F5AA 109.2(19) . 2_575 ?
F5AB P6A F5AA 92.7(17) 3_665 3_665 ?
F5AB P6A F5AA 92.7(17) 2_575 2_575 ?
F5AB P6A F5AA 152(2) 3_665 2_575 ?
F5AB P6A F5AB 85.6(7) 2_575 3_665 ?
F5AB P6A F5AB 85.6(7) 4_465 2_575 ?
F5AB P6A F5AB 85.6(7) . 3_665 ?
F5AB P6A F5AB 148(3) . 2_575 ?
F5AB P6A F5AB 148(3) 4_465 3_665 ?
F5AB P6A F5AC 178.4(15) 2_575 2_575 ?
F5AB P6A F5AC 95.8(15) 3_665 . ?
F5AB P6A F5AC 95.8(15) . 4_465 ?
F5AB P6A F5AC 92.9(15) 3_665 2_575 ?
F5AB P6A F5AC 31.9(18) 3_665 4_465 ?
F5AB P6A F5AC 178.4(15) 3_665 3_665 ?
F5AB P6A F5AC 95.8(15) 4_465 2_575 ?
F5AB P6A F5AC 31.9(18) 4_465 3_665 ?
F5AB P6A F5AC 92.9(15) 2_575 4_465 ?
F5AB P6A F5AC 178.4(15) . . ?
F5AB P6A F5AC 92.9(15) . 3_665 ?
F5AB P6A F5AC 92.8(15) 4_465 . ?
F5AB P6A F5AC 178.4(15) 4_465 4_465 ?
F5AB P6A F5AC 95.8(15) 2_575 3_665 ?
F5AB P6A F5AC 32.0(18) 2_575 . ?
F5AB P6A F5AC 31.9(18) . 2_575 ?
F5AC P6A F5AC 148(2) 4_465 3_665 ?
F5AC P6A F5AC 85.7(6) 3_665 . ?
F5AC P6A F5AC 148(2) 2_575 . ?
F5AC P6A F5AC 85.7(6) 2_575 3_665 ?
F5AC P6A F5AC 85.8(6) 4_465 . ?
F5AC P6A F5AC 85.7(6) 4_465 2_575 ?
P6A F4A F4A 57.6(8) . 3_665 ?
F4A F4A F4A 89.997(13) 4_465 3_665 ?
F4AA F4A P6A 77.4(13) 2_575 . ?
F4AA F4A P6A 70.0(10) 3_665 . ?
F4AA F4A F4A 22(3) 2_575 3_665 ?
F4AA F4A F4A 103(3) 3_665 3_665 ?
F4AA F4A F4AA 122(8) 2_575 3_665 ?
F4AA F4A F5AC 88(6) 2_575 3_665 ?
F4AA F4A F5AC 114(3) 3_665 3_665 ?
F5AB F4A P6A 75.7(12) 4_465 . ?
F5AB F4A F4A 84(3) 4_465 3_665 ?
F5AB F4A F4AA 133(4) 4_465 3_665 ?
F5AB F4A F5AC 19(2) 4_465 3_665 ?
F5AC F4A P6A 61.1(10) 3_665 . ?
F5AC F4A F4A 86.1(12) 3_665 3_665 ?
F5A F5A P6A 60.1(9) 3_665 . ?
F5A F5A P6A 60.1(9) 4_465 . ?
F5A F5A F5A 90.003(3) 4_465 3_665 ?
F5AA F5A P6A 68.4(9) 4_465 . ?
F5AA F5A P6A 80.2(16) 2_575 . ?
F5AA F5A F5A 126(6) 2_575 3_665 ?
F5AA F5A F5A 16(3) 4_465 3_665 ?
F5AA F5A F5AC 63(8) 2_575 3_665 ?
F5AC F5A P6A 74.4(12) 3_665 . ?
F5AC F5A F5A 127.8(15) 3_665 3_665 ?
P6A F4AA F5AB 57.5(9) . 2_575 ?
P6A F4AA F5AC 58.5(10) . 4_465 ?
F4A F4AA P6A 77.3(13) 2_575 . ?
F4A F4AA P6A 69.9(9) 4_465 . ?
F4A F4AA F4AA 125(4) 2_575 3_665 ?
F4A F4AA F4AA 22(3) 4_465 3_665 ?
F4A F4AA F5AB 19(2) 4_465 2_575 ?
F4A F4AA F5AB 134.7(15) 2_575 2_575 ?
F4A F4AA F5AB 54(6) 2_575 3_665 ?
F4A F4AA F5AC 105(3) 4_465 4_465 ?
F4A F4AA F5AC 68(6) 2_575 4_465 ?
F4AA F4AA P6A 60.3(9) 4_465 . ?
F4AA F4AA P6A 60.3(9) 3_665 . ?
F4AA F4AA F5AB 33(2) 3_665 2_575 ?
F4AA F4AA F5AB 110.4(17) 4_465 2_575 ?
F4AA F4AA F5AC 86.6(14) 4_465 4_465 ?
F4AA F4AA F5AC 110.5(9) 3_665 4_465 ?
F5AB F4AA P6A 72.6(13) 3_665 . ?
F5AB F4AA F4AA 129.7(13) 3_665 3_665 ?
F5AB F4AA F5AB 107(3) 3_665 2_575 ?
F5AB F4AA F5AC 20(2) 3_665 4_465 ?
F5AC F4AA F5AB 86.1(15) 4_465 2_575 ?
P6A F5AA F5AA 58.6(9) . 3_665 ?
F5A F5AA P6A 79.5(15) 2_575 . ?
F5A F5AA P6A 68.0(9) 3_665 . ?
F5A F5AA F5A 127(9) 2_575 3_665 ?
F5A F5AA F5AA 102(3) 3_665 3_665 ?
F5A F5AA F5AA 26(5) 2_575 3_665 ?
F5A F5AA F5AB 88(8) 2_575 3_665 ?
F5A F5AA F5AB 108(3) 3_665 3_665 ?
F5A F5AA F5AC 78(9) 2_575 4_465 ?
F5AA F5AA F5AA 89.997(13) 4_465 3_665 ?
F5AB F5AA P6A 59.8(12) 3_665 . ?
F5AB F5AA F5AA 90.3(18) 3_665 3_665 ?
F5AC F5AA P6A 75.7(13) 4_465 . ?
F5AC F5AA F5A 128(4) 4_465 3_665 ?
F5AC F5AA F5AA 89(3) 4_465 3_665 ?
F5AC F5AA F5AB 20.4(18) 4_465 3_665 ?
P6A F5AB F5A 58.7(10) . 3_665 ?
P6A F5AB F4AA 57.9(10) . 2_575 ?
F4A F5AB P6A 76.7(14) 3_665 . ?
F4A F5AB F5A 134.2(15) 3_665 3_665 ?
F4A F5AB F4AA 28.1(19) 3_665 2_575 ?
F4A F5AB F5AC 145(3) 3_665 2_575 ?
F5A F5AB F4AA 109.1(13) 3_665 2_575 ?
F4AA F5AB P6A 73.5(14) 4_465 . ?
F4AA F5AB F5A 120(2) 4_465 3_665 ?
F4AA F5AB F4AA 66(4) 4_465 2_575 ?
F5AA F5AB P6A 60.6(12) 4_465 . ?
F5AA F5AB F5A 19.8(14) 4_465 3_665 ?
F5AA F5AB F4AA 98(2) 4_465 2_575 ?
F5AC F5AB P6A 75.0(13) 2_575 . ?
F5AC F5AB F5A 18.7(15) 2_575 3_665 ?
F5AC F5AB F4AA 117(3) 2_575 2_575 ?
P6A F5AC F4AA 58.0(10) . 3_665 ?
F4A F5AC P6A 60.5(10) 4_465 . ?
F4A F5AC F4AA 24.5(12) 4_465 3_665 ?
F5A F5AC P6A 73.6(13) 4_465 . ?
F5A F5AC F4AA 121.4(19) 4_465 3_665 ?
F5AA F5AC P6A 75.3(13) 3_665 . ?
F5AA F5AC F4AA 133.0(14) 3_665 3_665 ?
F5AA F5AC F5AB 141(3) 3_665 2_575 ?
F5AB F5AC P6A 73.0(12) 2_575 . ?
F5AB F5AC F4AA 22(2) 2_575 3_665 ?
F7 P7 F9 88.7(7) . . ?
F7 P7 F10 88.7(7) . . ?
F7 P7 F12 171.7(9) . . ?
F8 P7 F7 92.6(8) . . ?
F8 P7 F9 170.8(10) . . ?
F8 P7 F10 83.1(10) . . ?
F8 P7 F12 90.8(10) . . ?
F9 P7 F10 87.8(7) . . ?
F11 P7 F7 94.3(8) . . ?
F11 P7 F8 94.9(9) . . ?
F11 P7 F9 94.0(8) . . ?
F11 P7 F10 176.5(10) . . ?
F11 P7 F12 93.0(8) . . ?
F12 P7 F9 86.8(6) . . ?
F12 P7 F10 84.2(8) . . ?
F7A P7A F8A 92.1(9) . . ?
F7A P7A F9A 176.2(12) . . ?
F7A P7A F11A 87.8(8) . . ?
F8A P7A F11A 87.7(8) . . ?
F9A P7A F8A 89.7(9) . . ?
F9A P7A F11A 88.9(9) . . ?
F10A P7A F7A 93.5(9) . . ?
F10A P7A F8A 91.1(9) . . ?
F10A P7A F9A 89.9(14) . . ?
F10A P7A F11A 178.3(11) . . ?
F10A P7A F12A 93.4(13) . . ?
F12A P7A F7A 93.3(9) . . ?
F12A P7A F8A 172.7(11) . . ?
F12A P7A F9A 84.7(12) . . ?
F12A P7A F11A 87.6(9) . . ?
F14 P8 F13 90.2(11) . . ?
F14 P8 F15 91.3(11) . . ?
F14 P8 F16 90.5(11) . . ?
F14 P8 F17 179.0(16) . . ?
F14 P8 F18 92.4(11) . . ?
F15 P8 F13 89.5(10) . . ?
F15 P8 F16 90.8(10) . . ?
F15 P8 F17 89.6(11) . . ?
F16 P8 F13 179.2(16) . . ?
F17 P8 F13 90.2(11) . . ?
F17 P8 F16 89.2(18) . . ?
F18 P8 F13 88.5(10) . . ?
F18 P8 F15 175.8(14) . . ?
F18 P8 F16 91.1(15) . . ?
F18 P8 F17 86.7(17) . . ?
F14A P8A F13A 89.0(10) . . ?
F15A P8A F13A 89.3(11) . . ?
F15A P8A F14A 89.3(17) . . ?
F15A P8A F16A 91.1(11) . . ?
F15A P8A F17A 177.1(15) . . ?
F15A P8A F18A 92.1(17) . . ?
F16A P8A F13A 88.0(10) . . ?
F16A P8A F14A 177.0(15) . . ?
F16A P8A F17A 91.2(10) . . ?
F17A P8A F13A 89.0(10) . . ?
F17A P8A F14A 88.4(10) . . ?
F18A P8A F13A 177.2(15) . . ?
F18A P8A F14A 93.4(18) . . ?
F18A P8A F16A 89.6(11) . . ?
F18A P8A F17A 89.7(10) . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 552 electrons were 
found in a volume of 3877Å³ in 5 voids per unit cell. 
This is consistent with the presence of 7[H2O] per Formula Unit 
which account for 560 electrons per unit cell.
;
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 -0.009 -0.006 0.000 3678 522 '56 H2O'
2 0.102 0.865 0.496 9 0 ' '
3 0.134 0.602 0.504 9 0 ' '
4 0.250 0.750 0.162 21 9 ' '
5 0.250 0.750 0.500 20 -3 ' '
6 0.250 0.750 0.838 21 9 ' '
7 0.365 0.898 0.504 9 0 ' '
8 0.398 0.635 0.496 10 0 ' '
9 0.602 0.365 0.504 9 0 ' '
10 0.634 0.102 0.496 9 0 ' '
11 0.750 0.250 0.838 21 9 ' '
12 0.750 0.250 0.500 20 -3 ' '
13 0.750 0.250 0.162 21 9 ' '
14 0.865 0.398 0.496 10 0 ' '
15 0.898 0.135 0.504 10 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
