# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_xqd-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2168436'
loop_
_audit_author_name
_audit_author_address
'Xu Qingdou'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Science
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H53 Fe N6 P2 Ru, F6 P, C H2 Cl2, O'
_chemical_formula_sum            'C58 H55 Cl2 F6 Fe N6 O P3 Ru'
_chemical_formula_weight         1286.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.63212(19)
_cell_length_b                   12.3333(2)
_cell_length_c                   22.3815(3)
_cell_angle_alpha                85.9555(13)
_cell_angle_beta                 79.6473(13)
_cell_angle_gamma                73.0909(16)
_cell_volume                     2761.75(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28573
_cell_measurement_theta_min      1.8750
_cell_measurement_theta_max      60.6290

_exptl_crystal_description       Flaky
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    4.463
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39034
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.257
_diffrn_reflns_theta_max         60.447
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             12161
_reflns_number_gt                10787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+2.5560P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12161
_refine_ls_number_parameters     745
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_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 0.67532(2) 0.21549(2) 0.83481(2) 0.01077(6) Uani 1 1 d . . . . .
Fe1 Fe 0.71526(3) 0.38081(3) 0.62028(2) 0.00946(8) Uani 1 1 d . . . . .
P1 P 0.71335(6) 0.21366(5) 0.59686(2) 0.01046(11) Uani 1 1 d . . . . .
P2 P 0.92931(6) 0.30509(5) 0.61432(2) 0.01125(12) Uani 1 1 d . . . . .
P3 P 0.35235(7) 0.68907(6) 0.80569(3) 0.02275(15) Uani 1 1 d D . . . .
Cl2 Cl 1.02288(8) -0.15500(8) 1.00398(4) 0.04105(19) Uani 1 1 d . . . . .
Cl1 Cl 0.94881(8) -0.18800(8) 0.88819(4) 0.04157(19) Uani 1 1 d . . . . .
F10 F 0.3034(2) 0.82059(16) 0.82494(8) 0.0407(5) Uani 1 1 d . . . . .
N6 N 0.6743(2) 0.35006(17) 0.88502(8) 0.0137(4) Uani 1 1 d . . . . .
N3 N 0.4669(2) 0.24625(17) 0.84347(8) 0.0136(4) Uani 1 1 d . . . . .
N5 N 0.6645(2) 0.14613(17) 0.92290(8) 0.0136(4) Uani 1 1 d . . . . .
N1 N 0.69431(19) 0.32979(16) 0.70407(8) 0.0126(4) Uani 1 1 d . . . . .
N4 N 0.6623(2) 0.07265(16) 0.79686(8) 0.0133(4) Uani 1 1 d . . . . .
F5 F 0.2786(3) 0.65980(19) 0.87012(9) 0.0345(6) Uani 0.823(4) 1 d . . P A 1
F1 F 0.3946(2) 0.56128(17) 0.78629(9) 0.0542(6) Uani 1 1 d . . . . .
N2 N 0.9886(2) 0.13230(19) 0.82430(10) 0.0235(5) Uani 1 1 d . . . . .
F9 F 0.4226(2) 0.72917(19) 0.74104(9) 0.0323(6) Uani 0.823(4) 1 d . . P A 1
C1 C 0.6853(2) 0.29115(19) 0.75281(10) 0.0114(4) Uani 1 1 d . . . . .
F7 F 0.2183(2) 0.71095(19) 0.77723(11) 0.0352(6) Uani 0.823(4) 1 d . . P A 1
C57 C 0.9507(2) 0.16044(19) 0.64677(10) 0.0137(4) Uani 1 1 d . . . . .
H57A H 1.0451 0.1151 0.6366 0.016 Uiso 1 1 calc R U . . .
H57B H 0.9259 0.1634 0.6916 0.016 Uiso 1 1 calc R U . . .
C42 C 1.0401(2) 0.2778(2) 0.54112(10) 0.0148(4) Uani 1 1 d . . . . .
C38 C 0.8292(3) 0.1359(2) 0.41433(11) 0.0193(5) Uani 1 1 d . . . . .
H38 H 0.9081 0.1006 0.3873 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6611(2) 0.3325(2) 0.94634(10) 0.0158(5) Uani 1 1 d . . . . .
C37 C 0.8327(2) 0.1393(2) 0.47630(10) 0.0161(5) Uani 1 1 d . . . . .
H37 H 0.9142 0.1069 0.4910 0.019 Uiso 1 1 calc R U . . .
C18 C 0.6509(2) 0.2191(2) 0.96769(10) 0.0161(5) Uani 1 1 d . . . . .
C35 C 0.5983(2) 0.2358(2) 0.49350(10) 0.0159(5) Uani 1 1 d . . . . .
H35 H 0.5184 0.2694 0.5204 0.019 Uiso 1 1 calc R U . . .
C2 C 0.8744(3) 0.1658(2) 0.82683(10) 0.0155(5) Uani 1 1 d . . . . .
C56 C 0.8603(2) 0.10545(19) 0.61997(10) 0.0153(4) Uani 1 1 d . . . . .
H56A H 0.8291 0.0530 0.6506 0.018 Uiso 1 1 calc R U . . .
H56B H 0.9127 0.0606 0.5842 0.018 Uiso 1 1 calc R U . . .
C19 C 0.6360(3) 0.1842(2) 1.02834(11) 0.0219(5) Uani 1 1 d . . . . .
H19 H 0.6224 0.2369 1.0595 0.026 Uiso 1 1 calc R U . . .
C48 C 1.0150(2) 0.37566(19) 0.65573(10) 0.0146(4) Uani 1 1 d . . . . .
C5 C 0.3732(2) 0.3384(2) 0.86702(10) 0.0166(5) Uani 1 1 d . . . . .
H5 H 0.4013 0.3996 0.8780 0.020 Uiso 1 1 calc R U . . .
C17 C 0.6694(2) 0.0377(2) 0.93781(10) 0.0159(5) Uani 1 1 d . . . . .
H17 H 0.6797 -0.0129 0.9060 0.019 Uiso 1 1 calc R U . . .
F3 F 0.4820(2) 0.6806(2) 0.83367(11) 0.0461(7) Uani 0.823(4) 1 d . . P A 1
C11 C 0.5372(2) 0.0621(2) 0.80051(10) 0.0150(5) Uani 1 1 d . . . . .
C28 C 0.3449(3) 0.1971(2) 0.68463(11) 0.0199(5) Uani 1 1 d . . . . .
H28 H 0.2680 0.2459 0.7077 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5183(3) -0.0365(2) 0.78187(11) 0.0190(5) Uani 1 1 d . . . . .
H10 H 0.4307 -0.0434 0.7850 0.023 Uiso 1 1 calc R U . . .
C47 C 1.0991(2) 0.4375(2) 0.62563(12) 0.0188(5) Uani 1 1 d . . . . .
H47 H 1.1204 0.4365 0.5826 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6602(3) -0.0047(2) 0.99729(11) 0.0180(5) Uani 1 1 d . . . . .
C52 C 0.6721(3) 0.55471(19) 0.63165(11) 0.0175(5) Uani 1 1 d . . . . .
H52 H 0.7049 0.5893 0.6598 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4281(2) 0.1591(2) 0.82637(10) 0.0157(5) Uani 1 1 d . . . . .
C29 C 0.4580(2) 0.2341(2) 0.66496(10) 0.0158(5) Uani 1 1 d . . . . .
H29 H 0.4584 0.3074 0.6752 0.019 Uiso 1 1 calc R U . . .
C54 C 0.6532(2) 0.4752(2) 0.54468(10) 0.0155(5) Uani 1 1 d . . . . .
H54 H 0.6711 0.4474 0.5046 0.019 Uiso 1 1 calc R U . . .
C24 C 0.6964(2) 0.4476(2) 0.86191(11) 0.0171(5) Uani 1 1 d . . . . .
H24 H 0.7045 0.4597 0.8192 0.020 Uiso 1 1 calc R U . . .
C41 C 0.9933(2) 0.3151(2) 0.48657(10) 0.0150(4) Uani 1 1 d . . . . .
H41 H 0.9040 0.3606 0.4874 0.018 Uiso 1 1 calc R U . . .
C55 C 0.5392(2) 0.4744(2) 0.58962(11) 0.0168(5) Uani 1 1 d . . . . .
H55 H 0.4678 0.4460 0.5847 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6410(3) 0.0722(2) 1.04305(11) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.6315 0.0478 1.0844 0.026 Uiso 1 1 calc R U . . .
C36 C 0.7175(2) 0.18992(19) 0.51659(10) 0.0136(4) Uani 1 1 d . . . . .
C39 C 1.2068(3) 0.2204(2) 0.42943(11) 0.0203(5) Uani 1 1 d . . . . .
H39 H 1.2632 0.2000 0.3915 0.024 Uiso 1 1 calc R U . . .
C30 C 0.5698(2) 0.1638(2) 0.63049(10) 0.0144(4) Uani 1 1 d . . . . .
C49 C 0.9840(3) 0.3787(2) 0.71917(11) 0.0192(5) Uani 1 1 d . . . . .
H49 H 0.9264 0.3374 0.7404 0.023 Uiso 1 1 calc R U . . .
C51 C 0.5518(3) 0.5232(2) 0.64255(11) 0.0176(5) Uani 1 1 d . . . . .
H51 H 0.4898 0.5332 0.6794 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7080(3) 0.5317(2) 0.89683(12) 0.0213(5) Uani 1 1 d . . . . .
C43 C 1.1728(2) 0.2124(2) 0.53849(11) 0.0186(5) Uani 1 1 d . . . . .
H43 H 1.2065 0.1873 0.5751 0.022 Uiso 1 1 calc R U . . .
C40 C 1.0772(3) 0.2859(2) 0.43090(10) 0.0186(5) Uani 1 1 d . . . . .
H40 H 1.0446 0.3114 0.3940 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6267(3) -0.1243(2) 0.75883(11) 0.0213(5) Uani 1 1 d . . . . .
H9 H 0.6136 -0.1916 0.7462 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7549(3) -0.1142(2) 0.75418(10) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.1988(3) 0.2590(2) 0.85847(11) 0.0201(5) Uani 1 1 d . . . . .
H3 H 0.1070 0.2628 0.8637 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2370(3) 0.3495(2) 0.87625(11) 0.0192(5) Uani 1 1 d . . . . .
C27 C 0.3441(3) 0.0897(2) 0.67078(12) 0.0238(6) Uani 1 1 d . . . . .
H27 H 0.2672 0.0646 0.6844 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2935(3) 0.1646(2) 0.83344(10) 0.0189(5) Uani 1 1 d . . . . .
H7 H 0.2673 0.1035 0.8210 0.023 Uiso 1 1 calc R U . . .
C53 C 0.7348(2) 0.52512(19) 0.57084(10) 0.0160(5) Uani 1 1 d . . . . .
H53 H 0.8170 0.5368 0.5512 0.019 Uiso 1 1 calc R U . . .
C12 C 0.7665(3) -0.0127(2) 0.77372(10) 0.0161(5) Uani 1 1 d . . . . .
H12 H 0.8533 -0.0038 0.7704 0.019 Uiso 1 1 calc R U . . .
C50 C 1.0373(3) 0.4421(2) 0.75107(12) 0.0241(5) Uani 1 1 d . . . . .
H50 H 1.0156 0.4439 0.7941 0.029 Uiso 1 1 calc R U . . .
C34 C 0.5955(3) 0.2326(2) 0.43192(11) 0.0187(5) Uani 1 1 d . . . . .
H34 H 0.5142 0.2641 0.4169 0.022 Uiso 1 1 calc R U . . .
C44 C 1.2556(3) 0.1839(2) 0.48330(12) 0.0212(5) Uani 1 1 d . . . . .
H44 H 1.3455 0.1396 0.4822 0.025 Uiso 1 1 calc R U . . .
C33 C 0.7115(3) 0.1837(2) 0.39229(11) 0.0200(5) Uani 1 1 d . . . . .
H33 H 0.7100 0.1829 0.3500 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6665(3) 0.4148(2) 0.98445(11) 0.0226(5) Uani 1 1 d . . . . .
H22 H 0.6538 0.4030 1.0272 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6906(3) 0.5141(2) 0.95942(12) 0.0256(6) Uani 1 1 d . . . . .
H21 H 0.6953 0.5705 0.9851 0.031 Uiso 1 1 calc R U . . .
C32 C 0.4563(3) 0.0189(2) 0.63688(13) 0.0265(6) Uani 1 1 d . . . . .
H32 H 0.4563 -0.0551 0.6275 0.032 Uiso 1 1 calc R U . . .
C46 C 1.1523(3) 0.5010(2) 0.65834(13) 0.0247(6) Uani 1 1 d . . . . .
H46 H 1.2095 0.5429 0.6375 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5683(3) 0.0553(2) 0.61663(12) 0.0211(5) Uani 1 1 d . . . . .
H31 H 0.6445 0.0065 0.5932 0.025 Uiso 1 1 calc R U . . .
C45 C 1.1214(3) 0.5028(2) 0.72114(13) 0.0264(6) Uani 1 1 d . . . . .
H45 H 1.1578 0.5454 0.7435 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6702(3) -0.1282(2) 1.00951(11) 0.0227(5) Uani 1 1 d . . . . .
H20A H 0.6506 -0.1600 0.9745 0.034 Uiso 1 1 calc R U . . .
H20B H 0.6059 -0.1363 1.0457 0.034 Uiso 1 1 calc R U . . .
H20C H 0.7606 -0.1689 1.0163 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7407(3) 0.6355(2) 0.86777(14) 0.0327(7) Uani 1 1 d . . . . .
H26A H 0.7485 0.6324 0.8236 0.049 Uiso 1 1 calc R U . . .
H26B H 0.8254 0.6390 0.8778 0.049 Uiso 1 1 calc R U . . .
H26C H 0.6698 0.7031 0.8829 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1372(3) 0.4535(3) 0.90387(14) 0.0299(6) Uani 1 1 d . . . . .
H8A H 0.1706 0.4780 0.9371 0.045 Uiso 1 1 calc R U . . .
H8B H 0.0527 0.4366 0.9197 0.045 Uiso 1 1 calc R U . . .
H8C H 0.1229 0.5141 0.8729 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8767(3) -0.2059(2) 0.73006(12) 0.0258(6) Uani 1 1 d . . . . .
H14A H 0.9324 -0.2311 0.7617 0.039 Uiso 1 1 calc R U . . .
H14B H 0.9272 -0.1768 0.6947 0.039 Uiso 1 1 calc R U . . .
H14C H 0.8505 -0.2699 0.7179 0.039 Uiso 1 1 calc R U . . .
C58 C 1.0301(3) -0.1145(3) 0.92583(14) 0.0368(7) Uani 1 1 d . . . . .
H58A H 0.9877 -0.0320 0.9223 0.044 Uiso 1 1 calc R U . . .
H58B H 1.1245 -0.1303 0.9060 0.044 Uiso 1 1 calc R U . . .
O1 O 1.1070(2) -0.04614(18) 0.73642(9) 0.0324(5) Uani 1 1 d . . . . .
F4 F 0.3915(12) 0.6200(9) 0.8673(3) 0.052(4) Uani 0.177(4) 1 d D U P A 2
F2 F 0.5044(8) 0.6529(10) 0.7798(5) 0.065(5) Uani 0.177(4) 1 d D U P A 2
F8 F 0.3186(13) 0.7151(12) 0.7419(4) 0.077(6) Uani 0.177(4) 1 d D U P A 2
F6 F 0.2059(8) 0.6882(13) 0.8313(6) 0.083(6) Uani 0.177(4) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.999(2) . ?
Ru1 C2 2.003(3) . ?
Ru1 N4 2.0589(19) . ?
Ru1 N6 2.0655(19) . ?
Ru1 N5 2.0904(18) . ?
Ru1 N3 2.112(2) . ?
Fe1 N1 1.9306(19) . ?
Fe1 C53 2.071(2) . ?
Fe1 C54 2.081(2) . ?
Fe1 C52 2.083(2) . ?
Fe1 C51 2.095(2) . ?
Fe1 C55 2.097(2) . ?
Fe1 P1 2.1693(6) . ?
Fe1 P2 2.1775(7) . ?
P1 C30 1.828(2) . ?
P1 C36 1.831(2) . ?
P1 C56 1.863(2) . ?
P2 C48 1.823(2) . ?
P2 C42 1.827(2) . ?
P2 C57 1.845(2) . ?
P3 F8 1.524(7) . ?
P3 F2 1.558(7) . ?
P3 F6 1.563(8) . ?
P3 F1 1.578(2) . ?
P3 F5 1.584(2) . ?
P3 F3 1.587(2) . ?
P3 F7 1.608(2) . ?
P3 F10 1.617(2) . ?
P3 F9 1.619(2) . ?
P3 F4 1.623(7) . ?
Cl2 C58 1.779(3) . ?
Cl1 C58 1.762(3) . ?
N6 C24 1.342(3) . ?
N6 C23 1.363(3) . ?
N3 C5 1.341(3) . ?
N3 C6 1.358(3) . ?
N5 C17 1.344(3) . ?
N5 C18 1.355(3) . ?
N1 C1 1.158(3) . ?
N4 C12 1.340(3) . ?
N4 C11 1.361(3) . ?
N2 C2 1.155(3) . ?
C57 C56 1.546(3) . ?
C42 C41 1.399(3) . ?
C42 C43 1.399(4) . ?
C38 C33 1.382(4) . ?
C38 C37 1.398(3) . ?
C23 C22 1.391(3) . ?
C23 C18 1.473(3) . ?
C37 C36 1.393(3) . ?
C18 C19 1.390(3) . ?
C35 C34 1.387(3) . ?
C35 C36 1.404(3) . ?
C19 C15 1.385(4) . ?
C48 C47 1.394(3) . ?
C48 C49 1.399(3) . ?
C5 C4 1.393(3) . ?
C17 C16 1.393(3) . ?
C11 C10 1.392(3) . ?
C11 C6 1.470(4) . ?
C28 C27 1.385(4) . ?
C28 C29 1.395(3) . ?
C10 C9 1.380(4) . ?
C47 C46 1.399(3) . ?
C16 C15 1.393(4) . ?
C16 C20 1.505(3) . ?
C52 C51 1.418(4) . ?
C52 C53 1.426(3) . ?
C6 C7 1.393(3) . ?
C29 C30 1.387(3) . ?
C54 C53 1.420(3) . ?
C54 C55 1.431(3) . ?
C24 C25 1.388(3) . ?
C41 C40 1.398(3) . ?
C55 C51 1.409(3) . ?
C39 C40 1.376(4) . ?
C39 C44 1.392(4) . ?
C30 C31 1.400(3) . ?
C49 C50 1.387(3) . ?
C25 C21 1.390(4) . ?
C25 C26 1.498(4) . ?
C43 C44 1.384(3) . ?
C9 C13 1.390(4) . ?
C13 C12 1.399(3) . ?
C13 C14 1.493(4) . ?
C3 C7 1.375(4) . ?
C3 C4 1.397(3) . ?
C4 C8 1.496(4) . ?
C27 C32 1.387(4) . ?
C50 C45 1.383(4) . ?
C34 C33 1.386(4) . ?
C22 C21 1.383(4) . ?
C32 C31 1.383(4) . ?
C46 C45 1.385(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 C2 91.40(9) . . ?
C1 Ru1 N4 89.86(8) . . ?
C2 Ru1 N4 95.28(9) . . ?
C1 Ru1 N6 98.11(8) . . ?
C2 Ru1 N6 88.05(9) . . ?
N4 Ru1 N6 171.29(7) . . ?
C1 Ru1 N5 176.35(8) . . ?
C2 Ru1 N5 88.60(8) . . ?
N4 Ru1 N5 93.78(7) . . ?
N6 Ru1 N5 78.24(8) . . ?
C1 Ru1 N3 91.75(8) . . ?
C2 Ru1 N3 172.85(8) . . ?
N4 Ru1 N3 78.32(8) . . ?
N6 Ru1 N3 97.85(8) . . ?
N5 Ru1 N3 88.66(7) . . ?
N1 Fe1 C53 138.52(9) . . ?
N1 Fe1 C54 154.93(9) . . ?
C53 Fe1 C54 40.01(9) . . ?
N1 Fe1 C52 100.28(9) . . ?
C53 Fe1 C52 40.15(9) . . ?
C54 Fe1 C52 67.23(9) . . ?
N1 Fe1 C51 89.64(9) . . ?
C53 Fe1 C51 66.83(9) . . ?
C54 Fe1 C51 66.72(9) . . ?
C52 Fe1 C51 39.68(10) . . ?
N1 Fe1 C55 115.59(9) . . ?
C53 Fe1 C55 67.02(9) . . ?
C54 Fe1 C55 40.06(9) . . ?
C52 Fe1 C55 66.71(10) . . ?
C51 Fe1 C55 39.29(9) . . ?
N1 Fe1 P1 86.98(6) . . ?
C53 Fe1 P1 134.49(7) . . ?
C54 Fe1 P1 100.73(7) . . ?
C52 Fe1 P1 164.65(7) . . ?
C51 Fe1 P1 127.85(7) . . ?
C55 Fe1 P1 97.97(7) . . ?
N1 Fe1 P2 88.24(6) . . ?
C53 Fe1 P2 94.08(7) . . ?
C54 Fe1 P2 116.02(7) . . ?
C52 Fe1 P2 108.78(7) . . ?
C51 Fe1 P2 147.14(7) . . ?
C55 Fe1 P2 156.07(7) . . ?
P1 Fe1 P2 84.78(2) . . ?
C30 P1 C36 99.56(10) . . ?
C30 P1 C56 105.09(11) . . ?
C36 P1 C56 106.38(11) . . ?
C30 P1 Fe1 118.24(8) . . ?
C36 P1 Fe1 116.85(7) . . ?
C56 P1 Fe1 109.44(7) . . ?
C48 P2 C42 102.54(11) . . ?
C48 P2 C57 107.33(10) . . ?
C42 P2 C57 101.63(11) . . ?
C48 P2 Fe1 116.20(8) . . ?
C42 P2 Fe1 121.60(8) . . ?
C57 P2 Fe1 105.98(8) . . ?
F8 P3 F2 91.1(5) . . ?
F8 P3 F6 90.7(5) . . ?
F2 P3 F6 163.6(7) . . ?
F8 P3 F1 84.7(6) . . ?
F2 P3 F1 71.3(4) . . ?
F6 P3 F1 92.6(6) . . ?
F1 P3 F5 91.58(11) . . ?
F1 P3 F3 95.90(14) . . ?
F5 P3 F3 90.44(13) . . ?
F1 P3 F7 89.50(13) . . ?
F5 P3 F7 91.03(13) . . ?
F3 P3 F7 174.37(14) . . ?
F8 P3 F10 94.0(5) . . ?
F2 P3 F10 110.6(4) . . ?
F6 P3 F10 85.5(6) . . ?
F1 P3 F10 177.78(13) . . ?
F5 P3 F10 88.06(11) . . ?
F3 P3 F10 86.29(13) . . ?
F7 P3 F10 88.32(12) . . ?
F1 P3 F9 92.75(11) . . ?
F5 P3 F9 175.60(13) . . ?
F3 P3 F9 89.87(13) . . ?
F7 P3 F9 88.25(13) . . ?
F10 P3 F9 87.58(10) . . ?
F8 P3 F4 161.3(7) . . ?
F2 P3 F4 86.6(5) . . ?
F6 P3 F4 86.5(5) . . ?
F1 P3 F4 76.9(4) . . ?
F10 P3 F4 104.2(4) . . ?
C24 N6 C23 118.5(2) . . ?
C24 N6 Ru1 125.37(16) . . ?
C23 N6 Ru1 115.92(15) . . ?
C5 N3 C6 118.8(2) . . ?
C5 N3 Ru1 126.46(15) . . ?
C6 N3 Ru1 114.57(16) . . ?
C17 N5 C18 118.90(19) . . ?
C17 N5 Ru1 125.55(16) . . ?
C18 N5 Ru1 115.55(15) . . ?
C1 N1 Fe1 174.99(19) . . ?
C12 N4 C11 118.6(2) . . ?
C12 N4 Ru1 125.13(16) . . ?
C11 N4 Ru1 116.00(16) . . ?
N1 C1 Ru1 176.6(2) . . ?
C56 C57 P2 108.40(15) . . ?
C41 C42 C43 118.4(2) . . ?
C41 C42 P2 121.33(19) . . ?
C43 C42 P2 120.10(18) . . ?
C33 C38 C37 120.3(2) . . ?
N6 C23 C22 121.0(2) . . ?
N6 C23 C18 115.2(2) . . ?
C22 C23 C18 123.6(2) . . ?
C36 C37 C38 120.5(2) . . ?
N5 C18 C19 120.8(2) . . ?
N5 C18 C23 114.70(19) . . ?
C19 C18 C23 124.4(2) . . ?
C34 C35 C36 120.9(2) . . ?
N2 C2 Ru1 176.4(2) . . ?
C57 C56 P1 111.79(16) . . ?
C15 C19 C18 119.6(2) . . ?
C47 C48 C49 118.9(2) . . ?
C47 C48 P2 121.54(18) . . ?
C49 C48 P2 119.15(18) . . ?
N3 C5 C4 123.7(2) . . ?
N5 C17 C16 123.7(2) . . ?
N4 C11 C10 120.5(2) . . ?
N4 C11 C6 115.5(2) . . ?
C10 C11 C6 123.9(2) . . ?
C27 C28 C29 120.4(2) . . ?
C9 C10 C11 120.2(2) . . ?
C48 C47 C46 120.5(2) . . ?
C15 C16 C17 116.8(2) . . ?
C15 C16 C20 123.3(2) . . ?
C17 C16 C20 119.9(2) . . ?
C51 C52 C53 107.6(2) . . ?
C51 C52 Fe1 70.63(13) . . ?
C53 C52 Fe1 69.50(13) . . ?
N3 C6 C7 120.8(2) . . ?
N3 C6 C11 115.2(2) . . ?
C7 C6 C11 124.0(2) . . ?
C30 C29 C28 120.1(2) . . ?
C53 C54 C55 107.6(2) . . ?
C53 C54 Fe1 69.63(12) . . ?
C55 C54 Fe1 70.58(13) . . ?
N6 C24 C25 123.8(2) . . ?
C40 C41 C42 120.4(2) . . ?
C51 C55 C54 107.9(2) . . ?
C51 C55 Fe1 70.27(14) . . ?
C54 C55 Fe1 69.36(13) . . ?
C19 C15 C16 120.1(2) . . ?
C37 C36 C35 118.4(2) . . ?
C37 C36 P1 124.35(18) . . ?
C35 C36 P1 116.98(18) . . ?
C40 C39 C44 120.2(2) . . ?
C29 C30 C31 119.2(2) . . ?
C29 C30 P1 121.66(17) . . ?
C31 C30 P1 118.87(19) . . ?
C50 C49 C48 120.0(2) . . ?
C55 C51 C52 108.8(2) . . ?
C55 C51 Fe1 70.44(14) . . ?
C52 C51 Fe1 69.69(14) . . ?
C24 C25 C21 117.1(2) . . ?
C24 C25 C26 121.0(2) . . ?
C21 C25 C26 121.8(2) . . ?
C44 C43 C42 121.0(2) . . ?
C39 C40 C41 120.1(2) . . ?
C10 C9 C13 119.9(2) . . ?
C9 C13 C12 116.9(2) . . ?
C9 C13 C14 122.8(2) . . ?
C12 C13 C14 120.3(2) . . ?
C7 C3 C4 120.3(2) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C8 121.2(2) . . ?
C3 C4 C8 122.0(2) . . ?
C28 C27 C32 119.6(2) . . ?
C3 C7 C6 119.6(2) . . ?
C54 C53 C52 108.2(2) . . ?
C54 C53 Fe1 70.36(13) . . ?
C52 C53 Fe1 70.35(13) . . ?
N4 C12 C13 123.8(2) . . ?
C45 C50 C49 121.0(2) . . ?
C33 C34 C35 120.0(2) . . ?
C43 C44 C39 119.8(2) . . ?
C38 C33 C34 119.9(2) . . ?
C21 C22 C23 119.4(2) . . ?
C22 C21 C25 120.2(2) . . ?
C31 C32 C27 120.4(2) . . ?
C45 C46 C47 120.0(2) . . ?
C32 C31 C30 120.3(3) . . ?
C50 C45 C46 119.6(2) . . ?
Cl1 C58 Cl2 111.54(18) . . ?

_refine_diff_density_max         1.251
_refine_diff_density_min         -1.363
_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_xqd-1_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2168437'
loop_
_audit_author_name
_audit_author_address
'Xu Qingdou'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Science
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H53 Fe N6 P2 Ru, 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C61 H63 F12 Fe N6 O P4 Ru'
_chemical_formula_weight         1404.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P F Cl Ru Fe'
_chemical_oxdiff_usercomment     'C H O N P F Cl Ru Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.86160(10)
_cell_length_b                   41.2452(3)
_cell_length_c                   15.29680(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.0130(10)
_cell_angle_gamma                90
_cell_volume                     5916.92(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55094
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      60.3100
_cell_measurement_theta_min      1.9160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.346
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            75045
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.405
_diffrn_reflns_theta_min         2.800
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  67.64   0.38    0.05    --   72.14 -46.00 -47.00   78
  2  ω      2.00  45.32   0.38    0.05    --   72.14 -38.00-150.00  114
  3  ω     58.00 141.22   0.38    0.05    --   72.14  46.00 102.00  219
  4  ω     85.00 142.00   0.38    0.05    --   72.14 125.00 120.00  150
  5  ω     27.00 111.36   0.38    0.05    --   72.14-125.00-180.00  222
  6  ω     61.00 108.50   0.38    0.05    --   72.14-125.00 -60.00  125
  7  ω     21.00  98.14   0.38    0.05    --   72.14-125.00 -30.00  203
  8  ω     14.00  88.86   0.38    0.05    --   72.14 -99.00 -30.00  197
  9  ω     68.00 109.80   0.38    0.05    --   72.14-125.00  90.00  110
 10  ω    -90.00  -5.64   0.38    0.05    --  -74.95  57.00 120.00  222
 11  ω    -78.00  -9.98   0.38    0.05    --  -74.95  46.00 102.00  179
 12  ω     -2.00  69.06   0.38    0.04    --   -1.41  46.00 102.00  187
 13  ω     -3.00  52.10   0.38    0.04    --   -1.41  38.00-120.00  145
 14  ω    -87.00 -58.88   0.38    0.05    --  -74.95  57.00 -90.00   74
 15  ω    -45.00 -11.94   0.38    0.05    --  -74.95  57.00 -90.00   87
 16  ω    -52.00  -2.98   0.38    0.05    --  -74.95  38.00 -90.00  129
 17  ω   -131.00 -65.26   0.38    0.05    --  -74.95 -46.00 -47.00  173
 18  ω   -147.00 -89.24   0.38    0.05    --  -74.95 -99.00-120.00  152
 19  ω   -145.00 -79.26   0.38    0.05    --  -74.95-125.00  60.00  173
 20  ω    -72.00 -11.96   0.38    0.04    --   -1.41 -46.00 -47.00  158
 21  ω    -72.00 -24.88   0.38    0.05    --  -74.95 125.00 120.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0928159000
_diffrn_orient_matrix_UB_12      -0.0163600000
_diffrn_orient_matrix_UB_13      -0.0683154000
_diffrn_orient_matrix_UB_21      -0.0731857000
_diffrn_orient_matrix_UB_22      -0.0085514000
_diffrn_orient_matrix_UB_23      0.0570218000
_diffrn_orient_matrix_UB_31      -0.0801260000
_diffrn_orient_matrix_UB_32      0.0267061000
_diffrn_orient_matrix_UB_33      -0.0236162000
_diffrn_oxdiff_digest_frames     
;
01456881e2c59e18b28ce64db31771a2a303221b132
;
_diffrn_oxdiff_digest_hkl        
;
0104f864e9f54b76795ed04338dcb9eb42f7cd
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12622
_reflns_number_total             13076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.641
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         13076
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+10.8484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C51, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C56(H56a,H56b), C57(H57a,H57b), C59(H59a,H59b), C60(H60a,H60b)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C32(H32), C24(H24), C31(H31), C41(H41), C29(H29), C17(H17),
 C47(H47), C49(H49), C55(H55), C37(H37), C19(H19), C7(H7), C54(H54), C43(H43),
 C51(H51), C52(H52), C50(H50), C10(H10), C15(H15), C53(H53), C3(H3), C27(H27),
 C21(H21), C45(H45), C28(H28), C9(H9), C40(H40), C46(H46), C38(H38), C22(H22),
 C44(H44), C33(H33), C35(H35), C39(H39), C34(H34)
4.c Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C20(H20a,H20b,H20c), C8(H8a,H8b,H8c), C14(H14a,H14b,
 H14c), C61(H61a,H61b,H61c), C58(H58a,H58b,H58c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.36823(2) 0.66738(2) 0.57430(2) 0.00613(6) Uani 1 1 d . . . . .
Fe1 Fe 0.26085(4) 0.56835(2) 0.37849(2) 0.00627(8) Uani 1 1 d . . . . .
P1 P 0.43721(6) 0.58174(2) 0.32167(4) 0.00687(11) Uani 1 1 d . . . . .
P2 P 0.13192(6) 0.59859(2) 0.26156(4) 0.00687(11) Uani 1 1 d . . . . .
P4 P 0.23542(8) 0.52956(2) 0.74021(5) 0.01844(14) Uani 1 1 d . . . . .
P3 P 0.04483(8) 0.68702(2) 0.01390(5) 0.01865(15) Uani 1 1 d . . . . .
F5 F 0.14230(19) 0.71885(4) 0.02700(12) 0.0256(4) Uani 1 1 d . . . . .
F9 F 0.2174(2) 0.56481(4) 0.69394(13) 0.0281(4) Uani 1 1 d . . . . .
F12 F 0.12491(18) 0.51552(4) 0.64781(12) 0.0230(3) Uani 1 1 d . . . . .
F2 F 0.05491(18) 0.68850(4) 0.12036(11) 0.0237(4) Uani 1 1 d . . . . .
F8 F 0.36306(19) 0.52205(5) 0.69835(14) 0.0301(4) Uani 1 1 d . . . . .
F1 F 0.1845(2) 0.66475(4) 0.03886(13) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.2089(2) 0.69555(5) 0.48610(14) 0.0091(4) Uani 1 1 d . . . . .
F3 F -0.0507(2) 0.65477(5) 0.00107(13) 0.0337(5) Uani 1 1 d . . . . .
F11 F 0.2518(3) 0.49398(5) 0.78324(16) 0.0437(5) Uani 1 1 d . . . . .
F4 F 0.0335(3) 0.68576(5) -0.09274(12) 0.0372(5) Uani 1 1 d . . . . .
F6 F -0.09512(19) 0.70898(5) -0.01185(14) 0.0336(4) Uani 1 1 d . . . . .
N6 N 0.4463(2) 0.70519(5) 0.67085(14) 0.0094(4) Uani 1 1 d . . . . .
F10 F 0.1057(3) 0.53692(5) 0.77939(15) 0.0405(5) Uani 1 1 d . . . . .
N5 N 0.5176(2) 0.64291(5) 0.67932(13) 0.0082(4) Uani 1 1 d . . . . .
N4 N 0.1977(2) 0.66038(5) 0.62817(14) 0.0100(4) Uani 1 1 d . . . . .
F7 F 0.3459(3) 0.54369(6) 0.83043(14) 0.0531(7) Uani 1 1 d . . . . .
N1 N 0.2963(2) 0.60606(5) 0.45124(13) 0.0084(4) Uani 1 1 d . . . . .
N2 N 0.6009(2) 0.68564(5) 0.47819(16) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.3174(2) 0.62954(6) 0.49538(16) 0.0084(4) Uani 1 1 d . . . . .
C23 C 0.5562(2) 0.69616(6) 0.74484(16) 0.0111(5) Uani 1 1 d . . . . .
C5 C 0.2219(3) 0.71319(6) 0.41524(17) 0.0121(5) Uani 1 1 d . . . . .
H5 H 0.3107 0.7129 0.4030 0.014 Uiso 1 1 calc R . . . .
C6 C 0.0829(3) 0.69613(6) 0.50479(16) 0.0101(4) Uani 1 1 d . . . . .
C56 C 0.4080(2) 0.62494(5) 0.29252(17) 0.0095(4) Uani 1 1 d . . . . .
H56A H 0.4470 0.6382 0.3487 0.011 Uiso 1 1 calc R . . . .
H56B H 0.4591 0.6309 0.2485 0.011 Uiso 1 1 calc R . . . .
C18 C 0.5927(2) 0.66158(6) 0.75130(17) 0.0109(4) Uani 1 1 d . . . . .
C42 C 0.0619(3) 0.57860(6) 0.15142(17) 0.0126(5) Uani 1 1 d . . . . .
C12 C 0.2000(3) 0.64181(6) 0.70061(17) 0.0126(5) Uani 1 1 d . . . . .
H12 H 0.2839 0.6297 0.7296 0.015 Uiso 1 1 calc R . . . .
C32 C 0.8144(3) 0.54414(6) 0.48177(19) 0.0149(5) Uani 1 1 d . . . . .
H32 H 0.8719 0.5258 0.4804 0.018 Uiso 1 1 calc R . . . .
C24 C 0.4024(3) 0.73593(6) 0.66386(17) 0.0116(5) Uani 1 1 d . . . . .
H24 H 0.3241 0.7419 0.6123 0.014 Uiso 1 1 calc R . . . .
C48 C -0.0222(2) 0.61868(6) 0.27850(17) 0.0109(4) Uani 1 1 d . . . . .
C31 C 0.6925(3) 0.54997(6) 0.40836(17) 0.0115(5) Uani 1 1 d . . . . .
H31 H 0.6675 0.5359 0.3567 0.014 Uiso 1 1 calc R . . . .
C57 C 0.2485(3) 0.63221(6) 0.25000(18) 0.0141(5) Uani 1 1 d . . . . .
H57A H 0.2291 0.6372 0.1839 0.017 Uiso 1 1 calc R . . . .
H57B H 0.2246 0.6518 0.2798 0.017 Uiso 1 1 calc R . . . .
C36 C 0.4588(3) 0.56306(6) 0.21965(17) 0.0133(5) Uani 1 1 d . . . . .
C41 C 0.1184(3) 0.58285(7) 0.07926(19) 0.0196(6) Uani 1 1 d . . . . .
H41 H 0.1919 0.5983 0.0843 0.023 Uiso 1 1 calc R . . . .
C30 C 0.6067(2) 0.57681(6) 0.41090(17) 0.0094(4) Uani 1 1 d . . . . .
C29 C 0.6452(3) 0.59753(6) 0.48661(18) 0.0141(5) Uani 1 1 d . . . . .
H29 H 0.5874 0.6157 0.4889 0.017 Uiso 1 1 calc R . . . .
C17 C 0.5428(3) 0.61092(6) 0.68278(17) 0.0123(5) Uani 1 1 d . . . . .
H17 H 0.4897 0.5980 0.6324 0.015 Uiso 1 1 calc R . . . .
C47 C -0.1122(3) 0.63613(6) 0.20474(19) 0.0162(5) Uani 1 1 d . . . . .
H47 H -0.0989 0.6352 0.1459 0.019 Uiso 1 1 calc R . . . .
C49 C -0.0445(3) 0.61928(6) 0.36380(18) 0.0145(5) Uani 1 1 d . . . . .
H49 H 0.0150 0.6069 0.4133 0.017 Uiso 1 1 calc R . . . .
C55 C 0.3233(3) 0.51901(6) 0.39185(19) 0.0173(5) Uani 1 1 d . U . . .
H55 H 0.4015 0.5104 0.3756 0.021 Uiso 1 1 calc R . . . .
C11 C 0.0783(3) 0.67732(6) 0.58512(17) 0.0114(5) Uani 1 1 d . . . . .
C37 C 0.3841(3) 0.53567(7) 0.1794(2) 0.0204(6) Uani 1 1 d . . . . .
H37 H 0.3232 0.5250 0.2078 0.025 Uiso 1 1 calc R . . . .
C25 C 0.4656(3) 0.75982(6) 0.72838(18) 0.0143(5) Uani 1 1 d . . . . .
C19 C 0.6922(3) 0.64780(7) 0.82751(18) 0.0157(5) Uani 1 1 d . . . . .
H19 H 0.7423 0.6610 0.8780 0.019 Uiso 1 1 calc R . . . .
C13 C 0.0852(3) 0.63933(6) 0.73553(18) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.5184(2) 0.67860(6) 0.51453(16) 0.0108(4) Uani 1 1 d . . . . .
C7 C -0.0325(3) 0.71378(6) 0.44998(18) 0.0158(5) Uani 1 1 d . . . . .
H7 H -0.1207 0.7137 0.4629 0.019 Uiso 1 1 calc R . . . .
C54 C 0.1809(3) 0.52215(6) 0.33231(19) 0.0153(5) Uani 1 1 d . U . . .
H54 H 0.1472 0.5159 0.2695 0.018 Uiso 1 1 calc R . . . .
C16 C 0.6424(3) 0.59552(6) 0.75590(18) 0.0145(5) Uani 1 1 d . . . . .
C43 C -0.0480(3) 0.55615(7) 0.14213(19) 0.0202(6) Uani 1 1 d . . . . .
H43 H -0.0884 0.5535 0.1905 0.024 Uiso 1 1 calc R . . . .
C4 C 0.1116(3) 0.73190(6) 0.35874(17) 0.0157(5) Uani 1 1 d . . . . .
C51 C 0.3284(3) 0.53096(7) 0.4792(2) 0.0202(5) Uani 1 1 d . U . . .
H51 H 0.4103 0.5317 0.5320 0.024 Uiso 1 1 calc R . . . .
C52 C 0.1896(3) 0.54175(6) 0.47429(19) 0.0194(5) Uani 1 1 d . U . . .
H52 H 0.1624 0.5510 0.5232 0.023 Uiso 1 1 calc R . . . .
C50 C -0.1543(3) 0.63803(7) 0.3766(2) 0.0193(5) Uani 1 1 d . . . . .
H50 H -0.1697 0.6386 0.4349 0.023 Uiso 1 1 calc R . . . .
C10 C -0.0403(3) 0.67615(7) 0.61597(19) 0.0167(5) Uani 1 1 d . . . . .
H10 H -0.1240 0.6880 0.5851 0.020 Uiso 1 1 calc R . . . .
C15 C 0.7177(3) 0.61490(7) 0.82946(18) 0.0160(5) Uani 1 1 d . . . . .
H15 H 0.7865 0.6055 0.8810 0.019 Uiso 1 1 calc R . . . .
C26 C 0.4130(3) 0.79417(6) 0.7168(2) 0.0191(5) Uani 1 1 d . . . . .
H26A H 0.4552 0.8057 0.6754 0.029 Uiso 1 1 calc GR . . . .
H26B H 0.4407 0.8050 0.7768 0.029 Uiso 1 1 calc GR . . . .
H26C H 0.3089 0.7943 0.6906 0.029 Uiso 1 1 calc GR . . . .
C53 C 0.0985(3) 0.53626(6) 0.38376(19) 0.0159(5) Uani 1 1 d . U . . .
H53 H -0.0004 0.5412 0.3614 0.019 Uiso 1 1 calc R . . . .
C3 C -0.0179(3) 0.73136(6) 0.37675(18) 0.0177(5) Uani 1 1 d . . . . .
H3 H -0.0968 0.7431 0.3385 0.021 Uiso 1 1 calc R . . . .
C27 C 0.8531(3) 0.56470(7) 0.55691(19) 0.0174(5) Uani 1 1 d . . . . .
H27 H 0.9367 0.5606 0.6068 0.021 Uiso 1 1 calc R . . . .
C21 C 0.5799(3) 0.75056(7) 0.80272(19) 0.0187(5) Uani 1 1 d . . . . .
H21 H 0.6268 0.7661 0.8477 0.022 Uiso 1 1 calc R . . . .
C45 C -0.2410(3) 0.65587(7) 0.3041(2) 0.0214(6) Uani 1 1 d . . . . .
H45 H -0.3148 0.6689 0.3133 0.026 Uiso 1 1 calc R . . . .
C28 C 0.7684(3) 0.59139(7) 0.55869(19) 0.0182(5) Uani 1 1 d . . . . .
H28 H 0.7951 0.6057 0.6099 0.022 Uiso 1 1 calc R . . . .
C9 C -0.0351(3) 0.65750(7) 0.69233(19) 0.0182(5) Uani 1 1 d . . . . .
H9 H -0.1144 0.6572 0.7152 0.022 Uiso 1 1 calc R . . . .
C40 C 0.0666(4) 0.56436(8) -0.0004(2) 0.0304(8) Uani 1 1 d . U . . .
H40 H 0.1053 0.5673 -0.0496 0.037 Uiso 1 1 calc R . . . .
C46 C -0.2215(3) 0.65495(7) 0.2183(2) 0.0225(6) Uani 1 1 d . . . . .
H46 H -0.2824 0.6671 0.1689 0.027 Uiso 1 1 calc R . . . .
C20 C 0.6677(3) 0.55974(7) 0.7542(2) 0.0229(6) Uani 1 1 d . . . . .
H20A H 0.6373 0.5492 0.8024 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.7694 0.5557 0.7648 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.6128 0.5510 0.6941 0.034 Uiso 1 1 calc GR . . . .
C38 C 0.3974(3) 0.52369(9) 0.0979(2) 0.0318(8) Uani 1 1 d . . . . .
H38 H 0.3484 0.5045 0.0718 0.038 Uiso 1 1 calc R . . . .
O1 O 0.5867(3) 0.80366(8) 0.5374(3) 0.0596(9) Uani 1 1 d . . . . .
C22 C 0.6260(3) 0.71876(7) 0.81154(19) 0.0185(5) Uani 1 1 d . . . . .
H22 H 0.7043 0.7123 0.8625 0.022 Uiso 1 1 calc R . . . .
C44 C -0.0984(4) 0.53773(8) 0.0625(2) 0.0308(7) Uani 1 1 d . . . . .
H44 H -0.1724 0.5224 0.0568 0.037 Uiso 1 1 calc R . . . .
C33 C 0.4819(4) 0.53959(9) 0.0544(2) 0.0346(8) Uani 1 1 d . . . . .
H33 H 0.4856 0.5322 -0.0037 0.042 Uiso 1 1 calc R . . . .
C8 C 0.1338(3) 0.75226(8) 0.2832(2) 0.0258(6) Uani 1 1 d . . . . .
H8A H 0.2362 0.7553 0.2937 0.039 Uiso 1 1 calc GR . . . .
H8B H 0.0882 0.7734 0.2824 0.039 Uiso 1 1 calc GR . . . .
H8C H 0.0914 0.7414 0.2241 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.0922(4) 0.61732(7) 0.8150(2) 0.0250(6) Uani 1 1 d . . . . .
H14A H 0.0176 0.6008 0.7956 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.0779 0.6300 0.8655 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.1858 0.6068 0.8357 0.037 Uiso 1 1 calc GR . . . .
C35 C 0.5517(4) 0.57805(7) 0.1790(2) 0.0267(6) Uani 1 1 d . . . . .
H35 H 0.6077 0.5961 0.2081 0.032 Uiso 1 1 calc R . . . .
C39 C -0.0405(4) 0.54184(8) -0.0086(2) 0.0339(8) Uani 1 1 d . U . . .
H39 H -0.0743 0.5292 -0.0629 0.041 Uiso 1 1 calc R . . . .
C34 C 0.5614(5) 0.56645(9) 0.0959(3) 0.0371(8) Uani 1 1 d . . . . .
H34 H 0.6226 0.5769 0.0673 0.045 Uiso 1 1 calc R . . . .
C61 C 0.4661(7) 0.85243(17) 0.4822(4) 0.0779(18) Uani 1 1 d . . . . .
H61A H 0.3796 0.8616 0.4387 0.117 Uiso 1 1 calc GR . . . .
H61B H 0.5502 0.8613 0.4694 0.117 Uiso 1 1 calc GR . . . .
H61C H 0.4695 0.8581 0.5451 0.117 Uiso 1 1 calc GR . . . .
C59 C 0.6050(6) 0.76862(11) 0.5410(3) 0.0608(14) Uani 1 1 d . U . . .
H59A H 0.6165 0.7609 0.4824 0.073 Uiso 1 1 calc R . . . .
H59B H 0.5189 0.7582 0.5486 0.073 Uiso 1 1 calc R . . . .
C58 C 0.7295(7) 0.75920(12) 0.6170(4) 0.0642(15) Uani 1 1 d . . . . .
H58A H 0.8156 0.7684 0.6076 0.096 Uiso 1 1 calc GR U . . .
H58B H 0.7370 0.7355 0.6198 0.096 Uiso 1 1 calc GR . . . .
H58C H 0.7196 0.7674 0.6749 0.096 Uiso 1 1 calc GR . . . .
C60 C 0.4645(5) 0.81679(18) 0.4723(3) 0.0736(19) Uani 1 1 d . . . . .
H60A H 0.3775 0.8078 0.4823 0.088 Uiso 1 1 calc R . . . .
H60B H 0.4639 0.8109 0.4094 0.088 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.0802(19) . ?
Ru1 N6 2.122(2) . ?
Ru1 N5 2.0750(19) . ?
Ru1 N4 2.109(2) . ?
Ru1 C1 1.942(2) . ?
Ru1 C2 2.020(3) . ?
Fe1 P1 2.2406(7) . ?
Fe1 P2 2.2283(6) . ?
Fe1 N1 1.881(2) . ?
Fe1 C55 2.118(2) . ?
Fe1 C54 2.099(2) . ?
Fe1 C51 2.136(3) . ?
Fe1 C52 2.117(3) . ?
Fe1 C53 2.098(2) . ?
P1 C56 1.837(2) . ?
P1 C36 1.811(3) . ?
P1 C30 1.813(2) . ?
P2 C42 1.810(3) . ?
P2 C48 1.819(2) . ?
P2 C57 1.845(2) . ?
P4 F9 1.6025(18) . ?
P4 F12 1.6027(17) . ?
P4 F8 1.609(2) . ?
P4 F11 1.596(2) . ?
P4 F10 1.600(2) . ?
P4 F7 1.582(2) . ?
P3 F5 1.6025(17) . ?
P3 F2 1.6016(18) . ?
P3 F1 1.600(2) . ?
P3 F3 1.6067(19) . ?
P3 F4 1.6011(19) . ?
P3 F6 1.595(2) . ?
N3 C5 1.344(3) . ?
N3 C6 1.359(3) . ?
N6 C23 1.355(3) . ?
N6 C24 1.333(3) . ?
N5 C18 1.360(3) . ?
N5 C17 1.341(3) . ?
N4 C12 1.341(3) . ?
N4 C11 1.353(3) . ?
N1 C1 1.162(3) . ?
N2 C2 1.155(3) . ?
C23 C18 1.466(3) . ?
C23 C22 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.394(3) . ?
C6 C11 1.466(3) . ?
C6 C7 1.392(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.534(3) . ?
C18 C19 1.392(3) . ?
C42 C41 1.393(4) . ?
C42 C43 1.399(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.389(3) . ?
C32 C27 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(3) . ?
C48 C47 1.400(3) . ?
C48 C49 1.389(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.401(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C36 C37 1.385(4) . ?
C36 C35 1.400(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.394(4) . ?
C30 C29 1.394(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.395(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.424(4) . ?
C55 C51 1.410(4) . ?
C11 C10 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(4) . ?
C25 C26 1.500(4) . ?
C25 C21 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C15 1.379(4) . ?
C13 C9 1.386(4) . ?
C13 C14 1.501(4) . ?
C7 H7 0.9500 . ?
C7 C3 1.379(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.419(4) . ?
C16 C15 1.393(4) . ?
C16 C20 1.498(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(4) . ?
C4 C3 1.387(4) . ?
C4 C8 1.498(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.419(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.416(4) . ?
C50 H50 0.9500 . ?
C50 C45 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(4) . ?
C15 H15 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C53 H53 0.9500 . ?
C3 H3 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(5) . ?
C28 H28 0.9500 . ?
C9 H9 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.383(6) . ?
C46 H46 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C33 1.382(6) . ?
O1 C59 1.455(6) . ?
O1 C60 1.412(7) . ?
C22 H22 0.9500 . ?
C44 H44 0.9500 . ?
C44 C39 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.389(4) . ?
C39 H39 0.9500 . ?
C34 H34 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C60 1.477(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.459(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N6 94.57(8) . . ?
N3 Ru1 N4 78.25(8) . . ?
N5 Ru1 N3 170.66(8) . . ?
N5 Ru1 N6 78.51(8) . . ?
N5 Ru1 N4 95.27(8) . . ?
N4 Ru1 N6 89.43(8) . . ?
C1 Ru1 N3 92.73(8) . . ?
C1 Ru1 N6 172.66(9) . . ?
C1 Ru1 N5 94.31(8) . . ?
C1 Ru1 N4 92.82(9) . . ?
C1 Ru1 C2 89.26(10) . . ?
C2 Ru1 N3 95.21(9) . . ?
C2 Ru1 N6 89.30(9) . . ?
C2 Ru1 N5 91.01(9) . . ?
C2 Ru1 N4 173.22(9) . . ?
P2 Fe1 P1 82.49(2) . . ?
N1 Fe1 P1 90.06(6) . . ?
N1 Fe1 P2 88.14(6) . . ?
N1 Fe1 C55 137.91(10) . . ?
N1 Fe1 C54 158.63(10) . . ?
N1 Fe1 C51 102.18(10) . . ?
N1 Fe1 C52 93.42(10) . . ?
N1 Fe1 C53 120.22(10) . . ?
C55 Fe1 P1 92.11(8) . . ?
C55 Fe1 P2 133.80(8) . . ?
C55 Fe1 C51 38.72(11) . . ?
C54 Fe1 P1 110.43(8) . . ?
C54 Fe1 P2 100.15(8) . . ?
C54 Fe1 C55 39.47(10) . . ?
C54 Fe1 C51 65.67(11) . . ?
C54 Fe1 C52 65.93(11) . . ?
C51 Fe1 P1 110.58(8) . . ?
C51 Fe1 P2 163.04(8) . . ?
C52 Fe1 P1 149.31(8) . . ?
C52 Fe1 P2 128.06(8) . . ?
C52 Fe1 C55 65.43(11) . . ?
C52 Fe1 C51 38.99(11) . . ?
C53 Fe1 P1 149.72(8) . . ?
C53 Fe1 P2 97.54(8) . . ?
C53 Fe1 C55 65.96(11) . . ?
C53 Fe1 C54 39.52(10) . . ?
C53 Fe1 C51 65.67(11) . . ?
C53 Fe1 C52 39.27(11) . . ?
C56 P1 Fe1 104.52(8) . . ?
C36 P1 Fe1 122.79(9) . . ?
C36 P1 C56 104.76(11) . . ?
C36 P1 C30 105.92(11) . . ?
C30 P1 Fe1 109.02(8) . . ?
C30 P1 C56 109.30(11) . . ?
C42 P2 Fe1 116.80(8) . . ?
C42 P2 C48 104.18(11) . . ?
C42 P2 C57 108.85(12) . . ?
C48 P2 Fe1 115.80(8) . . ?
C48 P2 C57 104.15(11) . . ?
C57 P2 Fe1 106.25(8) . . ?
F9 P4 F8 89.56(11) . . ?
F12 P4 F9 89.21(9) . . ?
F12 P4 F8 88.95(10) . . ?
F11 P4 F9 178.25(12) . . ?
F11 P4 F12 89.19(12) . . ?
F11 P4 F8 89.71(11) . . ?
F11 P4 F10 90.62(12) . . ?
F10 P4 F9 90.08(11) . . ?
F10 P4 F12 89.69(11) . . ?
F10 P4 F8 178.59(12) . . ?
F7 P4 F9 90.20(12) . . ?
F7 P4 F12 179.06(14) . . ?
F7 P4 F8 90.32(13) . . ?
F7 P4 F11 91.39(14) . . ?
F7 P4 F10 91.04(14) . . ?
F5 P3 F3 179.12(12) . . ?
F2 P3 F5 89.75(10) . . ?
F2 P3 F3 90.30(10) . . ?
F1 P3 F5 90.10(10) . . ?
F1 P3 F2 90.06(10) . . ?
F1 P3 F3 89.03(11) . . ?
F1 P3 F4 90.46(12) . . ?
F4 P3 F5 90.23(11) . . ?
F4 P3 F2 179.48(13) . . ?
F4 P3 F3 89.74(11) . . ?
F6 P3 F5 90.32(10) . . ?
F6 P3 F2 90.37(10) . . ?
F6 P3 F1 179.41(12) . . ?
F6 P3 F3 90.56(11) . . ?
F6 P3 F4 89.11(12) . . ?
C5 N3 Ru1 125.74(17) . . ?
C5 N3 C6 118.8(2) . . ?
C6 N3 Ru1 115.45(16) . . ?
C23 N6 Ru1 113.80(16) . . ?
C24 N6 Ru1 127.18(16) . . ?
C24 N6 C23 119.0(2) . . ?
C18 N5 Ru1 115.45(16) . . ?
C17 N5 Ru1 126.01(16) . . ?
C17 N5 C18 118.5(2) . . ?
C12 N4 Ru1 126.08(17) . . ?
C12 N4 C11 119.1(2) . . ?
C11 N4 Ru1 114.74(17) . . ?
C1 N1 Fe1 179.3(2) . . ?
N1 C1 Ru1 175.3(2) . . ?
N6 C23 C18 116.1(2) . . ?
N6 C23 C22 120.9(2) . . ?
C22 C23 C18 123.0(2) . . ?
N3 C5 H5 118.4 . . ?
N3 C5 C4 123.3(2) . . ?
C4 C5 H5 118.4 . . ?
N3 C6 C11 115.8(2) . . ?
N3 C6 C7 120.9(2) . . ?
C7 C6 C11 123.4(2) . . ?
P1 C56 H56A 109.5 . . ?
P1 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 P1 110.86(16) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
N5 C18 C23 115.8(2) . . ?
N5 C18 C19 120.9(2) . . ?
C19 C18 C23 123.2(2) . . ?
C41 C42 P2 123.3(2) . . ?
C41 C42 C43 119.3(2) . . ?
C43 C42 P2 117.2(2) . . ?
N4 C12 H12 118.4 . . ?
N4 C12 C13 123.3(2) . . ?
C13 C12 H12 118.4 . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C27 C32 C31 120.8(2) . . ?
N6 C24 H24 118.3 . . ?
N6 C24 C25 123.4(2) . . ?
C25 C24 H24 118.3 . . ?
C47 C48 P2 117.9(2) . . ?
C49 C48 P2 121.60(19) . . ?
C49 C48 C47 120.2(2) . . ?
C32 C31 H31 120.2 . . ?
C32 C31 C30 119.6(2) . . ?
C30 C31 H31 120.2 . . ?
P2 C57 H57A 108.9 . . ?
P2 C57 H57B 108.9 . . ?
C56 C57 P2 113.57(16) . . ?
C56 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C37 C36 P1 122.8(2) . . ?
C37 C36 C35 119.6(3) . . ?
C35 C36 P1 117.5(2) . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.7(3) . . ?
C40 C41 H41 120.1 . . ?
C31 C30 P1 119.46(19) . . ?
C29 C30 P1 120.49(18) . . ?
C29 C30 C31 119.7(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
N5 C17 H17 118.1 . . ?
N5 C17 C16 123.8(2) . . ?
C16 C17 H17 118.1 . . ?
C48 C47 H47 120.3 . . ?
C46 C47 C48 119.5(3) . . ?
C46 C47 H47 120.3 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
Fe1 C55 H55 124.8 . . ?
C54 C55 Fe1 69.56(14) . . ?
C54 C55 H55 125.9 . . ?
C51 C55 Fe1 71.32(15) . . ?
C51 C55 H55 125.9 . . ?
C51 C55 C54 108.2(3) . . ?
N4 C11 C6 115.7(2) . . ?
N4 C11 C10 120.9(2) . . ?
C10 C11 C6 123.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C24 C25 C26 121.3(2) . . ?
C21 C25 C24 117.2(2) . . ?
C21 C25 C26 121.4(2) . . ?
C18 C19 H19 120.1 . . ?
C15 C19 C18 119.8(2) . . ?
C15 C19 H19 120.1 . . ?
C12 C13 C14 120.9(3) . . ?
C9 C13 C12 117.0(2) . . ?
C9 C13 C14 122.1(3) . . ?
N2 C2 Ru1 177.7(2) . . ?
C6 C7 H7 120.2 . . ?
C3 C7 C6 119.5(2) . . ?
C3 C7 H7 120.2 . . ?
Fe1 C54 H54 124.3 . . ?
C55 C54 Fe1 70.97(14) . . ?
C55 C54 H54 126.2 . . ?
C53 C54 Fe1 70.19(14) . . ?
C53 C54 C55 107.6(2) . . ?
C53 C54 H54 126.2 . . ?
C17 C16 C20 121.0(2) . . ?
C15 C16 C17 117.0(2) . . ?
C15 C16 C20 122.0(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C5 C4 C8 121.1(3) . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C8 121.7(2) . . ?
Fe1 C51 H51 125.8 . . ?
C55 C51 Fe1 69.96(15) . . ?
C55 C51 H51 126.0 . . ?
C55 C51 C52 108.0(2) . . ?
C52 C51 Fe1 69.81(15) . . ?
C52 C51 H51 126.0 . . ?
Fe1 C52 H52 124.8 . . ?
C51 C52 Fe1 71.20(16) . . ?
C51 C52 H52 125.9 . . ?
C53 C52 Fe1 69.63(15) . . ?
C53 C52 C51 108.1(3) . . ?
C53 C52 H52 125.9 . . ?
C49 C50 H50 120.1 . . ?
C45 C50 C49 119.7(3) . . ?
C45 C50 H50 120.1 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C19 C15 C16 120.0(2) . . ?
C19 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Fe1 C53 H53 124.2 . . ?
C54 C53 Fe1 70.29(14) . . ?
C54 C53 H53 126.0 . . ?
C52 C53 Fe1 71.10(15) . . ?
C52 C53 C54 108.0(2) . . ?
C52 C53 H53 126.0 . . ?
C7 C3 C4 120.3(2) . . ?
C7 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C32 C27 H27 120.3 . . ?
C32 C27 C28 119.3(2) . . ?
C28 C27 H27 120.3 . . ?
C25 C21 H21 119.9 . . ?
C22 C21 C25 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C50 C45 H45 119.6 . . ?
C46 C45 C50 120.9(3) . . ?
C46 C45 H45 119.6 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.9(2) . . ?
C27 C28 H28 119.6 . . ?
C13 C9 H9 119.8 . . ?
C10 C9 C13 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C37 C38 H38 119.9 . . ?
C33 C38 C37 120.2(3) . . ?
C33 C38 H38 119.9 . . ?
C60 O1 C59 118.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.3(2) . . ?
C21 C22 H22 120.3 . . ?
C43 C44 H44 120.1 . . ?
C39 C44 C43 119.9(3) . . ?
C39 C44 H44 120.1 . . ?
C38 C33 H33 120.1 . . ?
C38 C33 C34 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 C36 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C40 C39 C44 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C44 C39 H39 120.0 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
O1 C59 H59A 109.4 . . ?
O1 C59 H59B 109.4 . . ?
O1 C59 C58 111.0(4) . . ?
H59A C59 H59B 108.0 . . ?
C58 C59 H59A 109.4 . . ?
C58 C59 H59B 109.4 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O1 C60 C61 109.3(4) . . ?
O1 C60 H60A 109.8 . . ?
O1 C60 H60B 109.8 . . ?
C61 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.472
_oxdiff_exptl_absorpt_empirical_full_min 0.460
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8632 69319 7250 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1368 67984 7250 nmt 0.1257 0.0630 -0.6073 -2.2022 0.8568 0.0474 1.2539
0.1262 0.7806

_twin_special_details            
;
Component 2 rotated by 68.1396° 
around [0.07 -0.98 -0.20] (reciprocal) or [0.28 -0.56 -0.78] (direct)
;
####################################################################### 
# 
# 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_xqd-3
_database_code_depnum_ccdc_archive 'CCDC 2168439'
loop_
_audit_author_name
_audit_author_address
'Xu Qingdou'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Science
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H82 Fe2 N6 P4 Ru, 4(F6 P), C2 H3 N'
_chemical_formula_sum            'C90 H85 F24 Fe2 N7 P8 Ru'
_chemical_formula_weight         2181.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P F Cl Ru Fe'
_chemical_oxdiff_usercomment     'C H O N P F Cl Ru Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0773 2.5627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.1279(6)
_cell_length_b                   19.5282(4)
_cell_length_c                   36.8338(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20232.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22756
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.1180
_cell_measurement_theta_min      2.1180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             8848
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.348
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            67536
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        48.134
_diffrn_reflns_theta_max         48.134
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00 -16.00   0.50    4.00    --   -1.25 -26.00  39.00   50
  2  ω    110.00 135.00   0.50   12.00    --   72.76 114.00  47.00   50
  3  ω   -147.00 -96.00   0.50   12.00    --  -75.26-102.00-141.00  102
  4  ω   -150.00 -72.00   0.50   12.00    --  -75.26 -26.00  39.00  156
  5  ω    -14.00  65.00   0.50    4.00    --   -1.25  57.00   0.00  158
  6  ω    -54.00  -2.00   0.50   12.00    --  -75.26  38.00 -30.00  104
  7  ω   -119.00 -94.00   0.50   12.00    --  -75.26 -99.00 -60.00   50
  8  ω   -113.00 -88.00   0.50   12.00    --  -75.26 -99.00-120.00   50
  9  ω   -104.00 -47.00   0.50   12.00    --  -75.26 125.00 -90.00  114
 10  ω    -51.00 -18.00   0.50   12.00    --  -75.26  38.00   0.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0069900000
_diffrn_orient_matrix_UB_12      -0.0678583000
_diffrn_orient_matrix_UB_13      0.0003849000
_diffrn_orient_matrix_UB_21      0.0137388000
_diffrn_orient_matrix_UB_22      -0.0023006000
_diffrn_orient_matrix_UB_23      0.0348096000
_diffrn_orient_matrix_UB_31      -0.0450042000
_diffrn_orient_matrix_UB_32      0.0096412000
_diffrn_orient_matrix_UB_33      0.0105943000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10075
_reflns_number_total             14530
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.016
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         14530
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.062
_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)+(0.0857P)²+28.0972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B), C88(H88A,H88B), C56(H56A,H56B), C57(H57A,H57B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C84(H84), C69(H69), C82(H82), C24(H24), C78(H78), C72(H72),
 C27(H27), C35(H35), C22(H22), C83(H83), C55(H55), C15(H15), C29(H29), C52(H52),
  C66(H66), C77(H77), C60(H60), C51(H51), C5(H5), C65(H65), C54(H54), C28(H28),
 C12(H12), C71(H71), C85(H85), C75(H75), C34(H34), C21(H21), C74(H74), C37(H37),
  C9(H9), C33(H33), C17(H17), C38(H38), C32(H32), C46(H46), C41(H41), C45(H45),
 C47(H47), C40(H40), C80(H80), C76(H76), C70(H70), C10(H10), C81(H81), C3(H3),
 C50(H50), C63(H63), C49(H49), C64(H64), C44(H44), C58(H58), C68(H68), C39(H39),
  C59(H59), C53(H53), C86(H86), C19(H19), C43(H43), C62(H62), C7(H7)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C14(H14A,H14B,
 H14C), C89(H89A,H89B,H89C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.35849(2) 0.23485(2) 0.80815(2) 0.02019(14) Uani 1 1 d . . . . .
Fe1 Fe 0.42387(3) 0.09302(5) 0.90990(2) 0.0245(2) Uani 1 1 d . . . . .
Fe2 Fe 0.37067(3) 0.08279(5) 0.69891(2) 0.0209(2) Uani 1 1 d . . . . .
P4 P 0.29047(5) 0.08610(8) 0.69863(4) 0.0214(4) Uani 1 1 d . . . . .
P3 P 0.36239(5) 0.16952(8) 0.65824(4) 0.0231(4) Uani 1 1 d . . . . .
P1 P 0.42738(6) 0.19098(9) 0.94231(4) 0.0285(4) Uani 1 1 d . . . . .
P5 P 0.65662(6) 0.28307(9) 0.84774(5) 0.0336(4) Uani 1 1 d . . . . .
P6 P 0.55906(6) 0.10134(10) 0.65235(7) 0.0516(6) Uani 1 1 d . . . . .
P2 P 0.49766(5) 0.12430(8) 0.89178(4) 0.0254(4) Uani 1 1 d . . . . .
F4 F 0.65788(13) 0.21632(19) 0.82238(11) 0.0454(10) Uani 1 1 d . . . . .
N2 N 0.36963(16) 0.1375(3) 0.74132(13) 0.0234(11) Uani 1 1 d . . . . .
N4 N 0.42547(16) 0.2776(2) 0.80630(12) 0.0215(11) Uani 1 1 d . . . . .
N3 N 0.35106(16) 0.3170(2) 0.84461(13) 0.0245(12) Uani 1 1 d . . . . .
C73 C 0.2574(2) 0.0460(3) 0.66213(15) 0.0221(14) Uani 1 1 d . . . . .
P7 P 0.25003(8) 0.04086(13) 0.99170(6) 0.0614(7) Uani 1 1 d . . . . .
C87 C 0.3020(2) 0.2043(3) 0.66101(17) 0.0281(15) Uani 1 1 d . . . . .
H87A H 0.3033 0.2550 0.6618 0.034 Uiso 1 1 calc R . . . .
H87B H 0.2837 0.1908 0.6392 0.034 Uiso 1 1 calc R . . . .
C88 C 0.2772(2) 0.1773(3) 0.69508(16) 0.0240(14) Uani 1 1 d . . . . .
H88A H 0.2424 0.1844 0.6932 0.029 Uiso 1 1 calc R . . . .
H88B H 0.2890 0.2017 0.7168 0.029 Uiso 1 1 calc R . . . .
F18 F 0.19931(16) 0.0112(2) 0.98031(12) 0.0696(14) Uani 1 1 d . . . . .
C31 C 0.3711(2) 0.3040(4) 0.95686(18) 0.0388(17) Uani 1 1 d . . . . .
H31 H 0.4003 0.3277 0.9598 0.047 Uiso 1 1 calc R . . . .
C84 C 0.3753(2) -0.0248(3) 0.69784(16) 0.0254(14) Uani 1 1 d . . . . .
H84 H 0.3500 -0.0555 0.7027 0.030 Uiso 1 1 calc R . . . .
C79 C 0.26102(19) 0.0570(3) 0.73979(15) 0.0215(14) Uani 1 1 d . . . . .
C69 C 0.3463(3) 0.0842(4) 0.55809(19) 0.050(2) Uani 1 1 d . . . . .
H69 H 0.3231 0.0574 0.5459 0.060 Uiso 1 1 calc R . . . .
C82 C 0.44130(19) 0.0425(3) 0.70475(16) 0.0225(14) Uani 1 1 d . . . . .
H82 H 0.4679 0.0650 0.7152 0.027 Uiso 1 1 calc R . . . .
F3 F 0.6628(3) 0.2381(3) 0.88177(15) 0.108(2) Uani 1 1 d . . . . .
F5 F 0.6501(2) 0.3271(3) 0.81208(15) 0.0965(19) Uani 1 1 d . . . . .
C20 C 0.3493(2) 0.4381(4) 0.70033(18) 0.0394(18) Uani 1 1 d . . . . .
H20A H 0.3426 0.4297 0.6746 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.3836 0.4343 0.7046 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.3386 0.4842 0.7069 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.2706(2) 0.1656(3) 0.83893(16) 0.0264(14) Uani 1 1 d . . . . .
H24 H 0.2926 0.1389 0.8525 0.032 Uiso 1 1 calc R . . . .
C78 C 0.2132(2) 0.0749(3) 0.74556(17) 0.0332(16) Uani 1 1 d . . . . .
H78 H 0.1976 0.1055 0.7294 0.040 Uiso 1 1 calc R . . . .
C30 C 0.3713(2) 0.2364(3) 0.94529(16) 0.0329(16) Uani 1 1 d . . . . .
C1 C 0.38270(18) 0.1738(3) 0.84546(17) 0.0228(14) Uani 1 1 d . . . . .
C72 C 0.2175(2) 0.0792(3) 0.64654(16) 0.0272(15) Uani 1 1 d . . . . .
H72 H 0.2081 0.1230 0.6552 0.033 Uiso 1 1 calc R . . . .
N6 N 0.28789(16) 0.2080(2) 0.81354(12) 0.0212(11) Uani 1 1 d . . . . .
C27 C 0.2859(3) 0.3028(4) 0.95978(18) 0.0449(19) Uani 1 1 d . . . . .
H27 H 0.2568 0.3253 0.9651 0.054 Uiso 1 1 calc R . . . .
F17 F 0.25953(15) 0.0616(2) 0.95090(12) 0.0648(13) Uani 1 1 d . . . . .
C4 C 0.3063(2) 0.3964(3) 0.88112(17) 0.0291(15) Uani 1 1 d . . . . .
C61 C 0.4023(2) 0.2412(3) 0.66496(16) 0.0242(14) Uani 1 1 d . . . . .
C35 C 0.4112(2) 0.1805(3) 1.01728(17) 0.0349(16) Uani 1 1 d . . . . .
H35 H 0.3784 0.1852 1.0116 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2083(2) 0.2388(3) 0.79896(18) 0.0304(16) Uani 1 1 d . . . . .
H22 H 0.1868 0.2638 0.7841 0.036 Uiso 1 1 calc R . . . .
F8 F 0.58290(14) 0.1701(2) 0.64337(15) 0.0739(15) Uani 1 1 d . . . . .
C83 C 0.4083(2) 0.0006(3) 0.72333(16) 0.0255(14) Uani 1 1 d . . . . .
H83 H 0.4084 -0.0088 0.7486 0.031 Uiso 1 1 calc R . . . .
C55 C 0.3944(2) 0.0422(3) 0.95575(17) 0.0358(17) Uani 1 1 d . . . . .
H55 H 0.3845 0.0642 0.9775 0.043 Uiso 1 1 calc R . . . .
C16 C 0.3233(2) 0.3856(3) 0.72331(17) 0.0291(15) Uani 1 1 d . . . . .
C15 C 0.2749(2) 0.3760(3) 0.72085(18) 0.0346(16) Uani 1 1 d . . . . .
H15 H 0.2573 0.4014 0.7034 0.042 Uiso 1 1 calc R . . . .
C29 C 0.3282(2) 0.2031(4) 0.94020(18) 0.0384(17) Uani 1 1 d . . . . .
H29 H 0.3277 0.1573 0.9315 0.046 Uiso 1 1 calc R . . . .
C52 C 0.3939(2) -0.0052(3) 0.89881(17) 0.0300(15) Uani 1 1 d . . . . .
H52 H 0.3834 -0.0200 0.8756 0.036 Uiso 1 1 calc R . . . .
C66 C 0.4139(2) 0.1624(3) 0.59376(17) 0.0352(16) Uani 1 1 d . . . . .
H66 H 0.4373 0.1886 0.6060 0.042 Uiso 1 1 calc R . . . .
F2 F 0.65535(14) 0.3501(2) 0.87193(14) 0.0708(15) Uani 1 1 d . . . . .
C77 C 0.1888(2) 0.0477(4) 0.77491(18) 0.0399(18) Uani 1 1 d . . . . .
H77 H 0.1565 0.0596 0.7788 0.048 Uiso 1 1 calc R . . . .
C60 C 0.4440(2) 0.2346(3) 0.68491(18) 0.0339(16) Uani 1 1 d . . . . .
H60 H 0.4507 0.1929 0.6972 0.041 Uiso 1 1 calc R . . . .
F13 F 0.30140(19) 0.0693(3) 1.00258(14) 0.0938(19) Uani 1 1 d . . . . .
F14 F 0.2274(2) 0.1149(3) 0.9966(2) 0.134(3) Uani 1 1 d . U . . .
F7 F 0.58209(18) 0.0755(3) 0.61385(15) 0.0885(16) Uani 1 1 d . . . . .
C51 C 0.3655(2) 0.0266(3) 0.92538(18) 0.0329(16) Uani 1 1 d . . . . .
H51 H 0.3325 0.0361 0.9233 0.039 Uiso 1 1 calc R . . . .
C23 C 0.2566(2) 0.2450(3) 0.79331(16) 0.0229(14) Uani 1 1 d . . . . .
C2 C 0.36698(18) 0.1688(3) 0.76818(17) 0.0200(13) Uani 1 1 d . . . . .
N1 N 0.39759(16) 0.1398(3) 0.86971(14) 0.0238(12) Uani 1 1 d . . . . .
F6 F 0.60100(14) 0.2762(2) 0.85052(13) 0.0686(14) Uani 1 1 d . . . . .
C5 C 0.3102(2) 0.3372(3) 0.86099(16) 0.0263(14) Uani 1 1 d . . . . .
H5 H 0.2829 0.3091 0.8585 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2225(2) 0.1582(3) 0.84669(18) 0.0317(16) Uani 1 1 d . . . . .
C65 C 0.4217(3) 0.1400(4) 0.55839(19) 0.0467(19) Uani 1 1 d . . . . .
H65 H 0.4504 0.1521 0.5463 0.056 Uiso 1 1 calc R . . . .
C54 C 0.4408(2) 0.0185(3) 0.94756(18) 0.0358(17) Uani 1 1 d . . . . .
H54 H 0.4677 0.0219 0.9630 0.043 Uiso 1 1 calc R . . . .
F9 F 0.60407(16) 0.0707(3) 0.66925(17) 0.0963(19) Uani 1 1 d . . . . .
C28 C 0.2858(3) 0.2363(4) 0.94782(19) 0.0431(18) Uani 1 1 d . . . . .
H28 H 0.2565 0.2129 0.9447 0.052 Uiso 1 1 calc R . . . .
C12 C 0.46320(19) 0.2535(3) 0.78746(16) 0.0246(14) Uani 1 1 d . . . . .
H12 H 0.4586 0.2137 0.7730 0.030 Uiso 1 1 calc R . . . .
C71 C 0.1922(2) 0.0484(3) 0.61881(17) 0.0329(16) Uani 1 1 d . . . . .
H71 H 0.1655 0.0712 0.6086 0.039 Uiso 1 1 calc R . . . .
C85 C 0.3869(2) 0.0040(3) 0.66349(17) 0.0262(14) Uani 1 1 d . . . . .
H85 H 0.3701 -0.0030 0.6414 0.031 Uiso 1 1 calc R . . . .
C75 C 0.2436(2) -0.0492(3) 0.62101(17) 0.0321(16) Uani 1 1 d . . . . .
H75 H 0.2521 -0.0934 0.6124 0.039 Uiso 1 1 calc R . . . .
C34 C 0.4248(2) 0.1718(3) 1.05291(19) 0.0393(17) Uani 1 1 d . . . . .
H34 H 0.4012 0.1707 1.0714 0.047 Uiso 1 1 calc R . . . .
F16 F 0.2732(2) -0.0314(3) 0.98376(17) 0.106(2) Uani 1 1 d . . . . .
C21 C 0.1911(2) 0.1969(3) 0.8259(2) 0.0397(18) Uani 1 1 d . . . . .
H21 H 0.1579 0.1942 0.8303 0.048 Uiso 1 1 calc R . . . .
C74 C 0.2695(2) -0.0185(3) 0.64879(16) 0.0247(14) Uani 1 1 d . . . . .
H74 H 0.2960 -0.0420 0.6589 0.030 Uiso 1 1 calc R . . . .
C37 C 0.4922(3) 0.1722(5) 0.99893(19) 0.057(2) Uani 1 1 d . . . . .
H37 H 0.5158 0.1709 0.9805 0.068 Uiso 1 1 calc R . . . .
F12 F 0.53077(19) 0.1286(3) 0.68471(16) 0.0930(18) Uani 1 1 d . . . . .
C11 C 0.4319(2) 0.3354(3) 0.82660(16) 0.0255(14) Uani 1 1 d . . . . .
C9 C 0.5134(2) 0.3420(3) 0.80796(19) 0.0352(17) Uani 1 1 d . . . . .
H9 H 0.5432 0.3649 0.8084 0.042 Uiso 1 1 calc R . . . .
C33 C 0.4728(2) 0.1644(4) 1.06223(19) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.4824 0.1599 1.0868 0.056 Uiso 1 1 calc R . . . .
N5 N 0.32586(16) 0.2993(2) 0.77004(13) 0.0247(12) Uani 1 1 d . . . . .
C17 C 0.3479(2) 0.3455(3) 0.74795(17) 0.0279(15) Uani 1 1 d . . . . .
H17 H 0.3814 0.3504 0.7495 0.033 Uiso 1 1 calc R . . . .
F1 F 0.71183(15) 0.2896(3) 0.84393(18) 0.100(2) Uani 1 1 d . U . . .
C38 C 0.5052(3) 0.1641(5) 1.0348(2) 0.067(3) Uani 1 1 d . . . . .
H38 H 0.5379 0.1580 1.0406 0.080 Uiso 1 1 calc R . . . .
C32 C 0.3286(3) 0.3373(4) 0.96409(18) 0.0434(19) Uani 1 1 d . . . . .
H32 H 0.3288 0.3836 0.9720 0.052 Uiso 1 1 calc R . . . .
F23 F 0.35566(11) -0.11950(17) 0.77482(9) 0.0310(8) Uani 1 1 d . . . . .
F24 F 0.34361(12) -0.12072(19) 0.83584(10) 0.0399(9) Uani 1 1 d . . . . .
F21 F 0.42302(12) -0.11156(19) 0.84498(9) 0.0386(9) Uani 1 1 d . . . . .
F19 F 0.43504(11) -0.10985(17) 0.78448(9) 0.0323(8) Uani 1 1 d . . . . .
F20 F 0.38450(12) -0.03397(17) 0.81001(9) 0.0337(9) Uani 1 1 d . . . . .
F22 F 0.39386(12) -0.19715(18) 0.81010(9) 0.0356(9) Uani 1 1 d . . . . .
C46 C 0.5766(2) 0.0902(3) 0.80130(18) 0.0348(17) Uani 1 1 d . . . . .
H46 H 0.6070 0.1037 0.7927 0.042 Uiso 1 1 calc R . . . .
C8 C 0.2585(2) 0.4178(3) 0.89571(18) 0.0367(17) Uani 1 1 d . . . . .
H8A H 0.2451 0.4535 0.8801 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.2623 0.4357 0.9204 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.2372 0.3782 0.8961 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.5782(2) 0.1566(4) 0.93398(17) 0.0329(16) Uani 1 1 d . . . . .
H41 H 0.5723 0.2031 0.9280 0.039 Uiso 1 1 calc R . . . .
C45 C 0.5477(2) 0.0489(3) 0.78007(17) 0.0320(16) Uani 1 1 d . . . . .
H45 H 0.5584 0.0339 0.7569 0.038 Uiso 1 1 calc R . . . .
F10 F 0.53297(16) 0.0322(2) 0.6533(2) 0.117(2) Uani 1 1 d . U . . .
C47 C 0.5613(2) 0.1117(3) 0.83478(17) 0.0320(16) Uani 1 1 d . . . . .
H47 H 0.5817 0.1389 0.8494 0.038 Uiso 1 1 calc R . . . .
C40 C 0.6164(2) 0.1397(4) 0.95619(18) 0.0417(18) Uani 1 1 d . . . . .
H40 H 0.6365 0.1749 0.9652 0.050 Uiso 1 1 calc R . . . .
C80 C 0.2837(2) 0.0139(3) 0.76430(16) 0.0283(15) Uani 1 1 d . . . . .
H80 H 0.3164 0.0029 0.7612 0.034 Uiso 1 1 calc R . . . .
C48 C 0.51606(19) 0.0940(3) 0.84768(16) 0.0239(14) Uani 1 1 d . . . . .
C42 C 0.5488(2) 0.1053(3) 0.92053(16) 0.0266(15) Uani 1 1 d . . . . .
C76 C 0.2111(2) 0.0038(4) 0.79836(18) 0.0387(17) Uani 1 1 d . . . . .
H76 H 0.1940 -0.0151 0.8182 0.046 Uiso 1 1 calc R . . . .
C56 C 0.4714(2) 0.2488(3) 0.92133(18) 0.0379(17) Uani 1 1 d . . . . .
H56A H 0.4554 0.2920 0.9142 0.045 Uiso 1 1 calc R . . . .
H56B H 0.4962 0.2601 0.9394 0.045 Uiso 1 1 calc R . . . .
C70 C 0.2052(2) -0.0149(3) 0.60597(17) 0.0341(16) Uani 1 1 d . . . . .
H70 H 0.1879 -0.0352 0.5866 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4760(2) 0.3679(3) 0.82744(18) 0.0330(16) Uani 1 1 d . . . . .
H10 H 0.4801 0.4082 0.8416 0.040 Uiso 1 1 calc R . . . .
C81 C 0.2582(2) -0.0131(3) 0.79346(17) 0.0358(17) Uani 1 1 d . . . . .
H81 H 0.2734 -0.0433 0.8100 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3473(2) 0.4352(3) 0.88606(17) 0.0327(16) Uani 1 1 d . . . . .
H3 H 0.3465 0.4748 0.9010 0.039 Uiso 1 1 calc R . . . .
C18 C 0.2775(2) 0.2940(3) 0.76778(16) 0.0256(14) Uani 1 1 d . . . . .
C50 C 0.5032(2) 0.0297(3) 0.79276(17) 0.0307(15) Uani 1 1 d . . . . .
H50 H 0.4836 0.0009 0.7784 0.037 Uiso 1 1 calc R . . . .
C63 C 0.4249(2) 0.3565(3) 0.64951(17) 0.0328(16) Uani 1 1 d . . . . .
H63 H 0.4184 0.3983 0.6373 0.039 Uiso 1 1 calc R . . . .
C49 C 0.4874(2) 0.0520(3) 0.82596(16) 0.0271(15) Uani 1 1 d . . . . .
H49 H 0.4567 0.0389 0.8343 0.033 Uiso 1 1 calc R . . . .
C57 C 0.4947(2) 0.2173(3) 0.88809(16) 0.0276(15) Uani 1 1 d . . . . .
H57A H 0.5272 0.2359 0.8854 0.033 Uiso 1 1 calc R . . . .
H57B H 0.4763 0.2298 0.8662 0.033 Uiso 1 1 calc R . . . .
C64 C 0.3884(3) 0.1008(4) 0.5408(2) 0.053(2) Uani 1 1 d . . . . .
H64 H 0.3943 0.0851 0.5168 0.064 Uiso 1 1 calc R . . . .
C44 C 0.5975(2) 0.0213(4) 0.95122(18) 0.0376(17) Uani 1 1 d . . . . .
H44 H 0.6043 -0.0252 0.9567 0.045 Uiso 1 1 calc R . . . .
C58 C 0.4670(2) 0.3489(4) 0.66937(18) 0.0363(17) Uani 1 1 d . . . . .
H58 H 0.4893 0.3853 0.6706 0.044 Uiso 1 1 calc R . . . .
C68 C 0.3378(2) 0.1065(3) 0.59290(17) 0.0363(17) Uani 1 1 d . . . . .
H68 H 0.3088 0.0950 0.6046 0.044 Uiso 1 1 calc R . . . .
C39 C 0.6255(2) 0.0721(4) 0.96544(18) 0.0419(19) Uani 1 1 d . . . . .
H39 H 0.6509 0.0611 0.9814 0.050 Uiso 1 1 calc R . . . .
C59 C 0.4756(3) 0.2885(4) 0.68699(19) 0.0433(19) Uani 1 1 d . . . . .
H59 H 0.5039 0.2836 0.7009 0.052 Uiso 1 1 calc R . . . .
C53 C 0.4403(2) -0.0113(3) 0.91236(18) 0.0349(16) Uani 1 1 d . . . . .
H53 H 0.4666 -0.0316 0.9002 0.042 Uiso 1 1 calc R . . . .
C86 C 0.42785(19) 0.0450(3) 0.66818(17) 0.0272(15) Uani 1 1 d . . . . .
H86 H 0.4436 0.0700 0.6496 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5082(2) 0.2829(3) 0.78777(17) 0.0299(15) Uani 1 1 d . . . . .
C19 C 0.2517(2) 0.3309(3) 0.74283(16) 0.0284(15) Uani 1 1 d . . . . .
H19 H 0.2182 0.3251 0.7410 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2063(2) 0.1125(4) 0.8769(2) 0.050(2) Uani 1 1 d . . . . .
H26A H 0.2338 0.0889 0.8874 0.075 Uiso 1 1 calc GR . . . .
H26B H 0.1838 0.0786 0.8673 0.075 Uiso 1 1 calc GR . . . .
H26C H 0.1906 0.1400 0.8956 0.075 Uiso 1 1 calc GR . . . .
C43 C 0.5594(2) 0.0374(4) 0.92894(17) 0.0351(16) Uani 1 1 d . . . . .
H43 H 0.5402 0.0017 0.9193 0.042 Uiso 1 1 calc R . . . .
F15 F 0.2403(2) 0.0238(5) 1.03161(14) 0.165(4) Uani 1 1 d . U . . .
C6 C 0.3901(2) 0.3575(3) 0.84776(16) 0.0247(14) Uani 1 1 d . . . . .
C62 C 0.3928(2) 0.3027(3) 0.64778(17) 0.0316(16) Uani 1 1 d . . . . .
H62 H 0.3640 0.3081 0.6346 0.038 Uiso 1 1 calc R . . . .
C36 C 0.4447(2) 0.1824(3) 0.98947(17) 0.0319(16) Uani 1 1 d . . . . .
C14 C 0.5488(2) 0.2503(3) 0.76739(18) 0.0346(16) Uani 1 1 d . . . . .
H14A H 0.5732 0.2354 0.7847 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.5626 0.2837 0.7505 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.5371 0.2106 0.7538 0.052 Uiso 1 1 calc GR . . . .
C67 C 0.3714(2) 0.1460(3) 0.61114(17) 0.0318(16) Uani 1 1 d . . . . .
P8 P 0.38914(6) -0.11617(9) 0.81014(4) 0.0280(4) Uani 1 1 d . . . . .
C90 C 0.2783(3) 0.2793(4) 0.5655(2) 0.047(2) Uani 1 1 d . . . . .
N7 N 0.3092(2) 0.3049(4) 0.57899(19) 0.0576(18) Uani 1 1 d . . . . .
F11 F 0.51385(16) 0.1298(3) 0.62816(16) 0.0894(17) Uani 1 1 d . . . . .
C89 C 0.2383(3) 0.2463(6) 0.5483(2) 0.089(3) Uani 1 1 d . . . . .
H89A H 0.2308 0.2697 0.5255 0.133 Uiso 1 1 calc GR . . . .
H89B H 0.2106 0.2484 0.5645 0.133 Uiso 1 1 calc GR . . . .
H89C H 0.2461 0.1983 0.5433 0.133 Uiso 1 1 calc GR . . . .
C7 C 0.3891(2) 0.4162(3) 0.86928(16) 0.0293(15) Uani 1 1 d . . . . .
H7 H 0.4170 0.4429 0.8724 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.062(5) . ?
Ru1 N3 2.103(5) . ?
Ru1 C1 1.943(7) . ?
Ru1 N6 2.063(5) . ?
Ru1 C2 1.972(6) . ?
Ru1 N5 2.096(5) . ?
Fe1 P1 2.2572(19) . ?
Fe1 P2 2.2643(18) . ?
Fe1 C55 2.128(6) . ?
Fe1 C52 2.134(6) . ?
Fe1 C51 2.168(6) . ?
Fe1 N1 1.890(5) . ?
Fe1 C54 2.066(6) . ?
Fe1 C53 2.091(7) . ?
Fe2 P4 2.2569(17) . ?
Fe2 P3 2.2731(18) . ?
Fe2 N2 1.893(5) . ?
Fe2 C84 2.105(6) . ?
Fe2 C82 2.148(5) . ?
Fe2 C83 2.123(6) . ?
Fe2 C85 2.068(6) . ?
Fe2 C86 2.101(6) . ?
P4 C73 1.813(6) . ?
P4 C88 1.823(6) . ?
P4 C79 1.819(6) . ?
P3 C87 1.834(6) . ?
P3 C61 1.811(6) . ?
P3 C67 1.812(7) . ?
P1 C30 1.813(7) . ?
P1 C56 1.845(7) . ?
P1 C36 1.812(6) . ?
P5 F4 1.604(4) . ?
P5 F3 1.540(5) . ?
P5 F5 1.581(5) . ?
P5 F2 1.583(5) . ?
P5 F6 1.574(4) . ?
P5 F1 1.564(4) . ?
P6 F8 1.538(5) . ?
P6 F7 1.639(6) . ?
P6 F9 1.532(5) . ?
P6 F12 1.529(5) . ?
P6 F10 1.537(5) . ?
P6 F11 1.649(5) . ?
P2 C48 1.805(6) . ?
P2 C42 1.824(6) . ?
P2 C57 1.822(6) . ?
N2 C2 1.166(7) . ?
N4 C12 1.353(7) . ?
N4 C11 1.365(7) . ?
N3 C5 1.357(7) . ?
N3 C6 1.358(7) . ?
C73 C72 1.418(8) . ?
C73 C74 1.394(8) . ?
P7 F18 1.596(5) . ?
P7 F17 1.579(5) . ?
P7 F13 1.599(5) . ?
P7 F14 1.590(7) . ?
P7 F16 1.582(6) . ?
P7 F15 1.532(6) . ?
C87 C88 1.530(8) . ?
C31 C30 1.387(9) . ?
C31 C32 1.385(9) . ?
C84 C83 1.410(8) . ?
C84 C85 1.422(8) . ?
C79 C78 1.407(8) . ?
C79 C80 1.390(8) . ?
C69 C64 1.384(11) . ?
C69 C68 1.375(9) . ?
C82 C83 1.414(8) . ?
C82 C86 1.400(8) . ?
C20 C16 1.517(9) . ?
C24 N6 1.341(7) . ?
C24 C25 1.389(8) . ?
C78 C77 1.386(9) . ?
C30 C29 1.389(9) . ?
C1 N1 1.189(7) . ?
C72 C71 1.383(8) . ?
N6 C23 1.361(7) . ?
C27 C28 1.372(10) . ?
C27 C32 1.387(10) . ?
C4 C5 1.377(8) . ?
C4 C8 1.506(9) . ?
C4 C3 1.393(9) . ?
C61 C60 1.389(8) . ?
C61 C62 1.384(8) . ?
C35 C34 1.377(9) . ?
C35 C36 1.393(9) . ?
C22 C23 1.378(8) . ?
C22 C21 1.374(9) . ?
C55 C51 1.415(9) . ?
C55 C54 1.418(9) . ?
C16 C15 1.377(9) . ?
C16 C17 1.384(8) . ?
C15 C19 1.364(8) . ?
C29 C28 1.387(9) . ?
C52 C51 1.408(9) . ?
C52 C53 1.402(9) . ?
C66 C65 1.391(9) . ?
C66 C67 1.393(9) . ?
C77 C76 1.369(9) . ?
C60 C59 1.382(9) . ?
C23 C18 1.466(8) . ?
C25 C21 1.392(9) . ?
C25 C26 1.497(9) . ?
C65 C64 1.373(10) . ?
C54 C53 1.421(9) . ?
C12 C13 1.389(8) . ?
C71 C70 1.374(9) . ?
C85 C86 1.414(8) . ?
C75 C74 1.391(8) . ?
C75 C70 1.385(9) . ?
C34 C33 1.401(9) . ?
C37 C38 1.382(10) . ?
C37 C36 1.395(9) . ?
C11 C10 1.395(8) . ?
C11 C6 1.475(8) . ?
C9 C10 1.371(9) . ?
C9 C13 1.382(9) . ?
C33 C38 1.360(10) . ?
N5 C17 1.365(7) . ?
N5 C18 1.367(7) . ?
F23 P8 1.607(4) . ?
F24 P8 1.595(4) . ?
F21 P8 1.601(4) . ?
F19 P8 1.605(4) . ?
F20 P8 1.611(4) . ?
F22 P8 1.587(4) . ?
C46 C45 1.386(9) . ?
C46 C47 1.372(9) . ?
C41 C40 1.390(9) . ?
C41 C42 1.390(8) . ?
C45 C50 1.389(8) . ?
C47 C48 1.402(8) . ?
C40 C39 1.387(10) . ?
C80 C81 1.395(8) . ?
C48 C49 1.401(8) . ?
C42 C43 1.395(9) . ?
C76 C81 1.377(9) . ?
C56 C57 1.519(9) . ?
C3 C7 1.378(9) . ?
C18 C19 1.375(8) . ?
C50 C49 1.373(8) . ?
C63 C58 1.399(9) . ?
C63 C62 1.387(9) . ?
C44 C39 1.371(10) . ?
C44 C43 1.386(9) . ?
C58 C59 1.369(9) . ?
C68 C67 1.392(9) . ?
C13 C14 1.509(8) . ?
C6 C7 1.394(8) . ?
C90 N7 1.120(9) . ?
C90 C89 1.444(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 N3 78.63(18) . . ?
N4 Ru1 N6 170.20(19) . . ?
N4 Ru1 N5 97.74(18) . . ?
C1 Ru1 N4 87.2(2) . . ?
C1 Ru1 N3 93.0(2) . . ?
C1 Ru1 N6 96.5(2) . . ?
C1 Ru1 C2 94.8(2) . . ?
C1 Ru1 N5 174.5(2) . . ?
N6 Ru1 N3 92.11(18) . . ?
N6 Ru1 N5 78.20(18) . . ?
C2 Ru1 N4 97.4(2) . . ?
C2 Ru1 N3 171.1(2) . . ?
C2 Ru1 N6 91.3(2) . . ?
C2 Ru1 N5 86.9(2) . . ?
N5 Ru1 N3 85.77(18) . . ?
P1 Fe1 P2 83.52(7) . . ?
C55 Fe1 P1 89.59(19) . . ?
C55 Fe1 P2 135.84(19) . . ?
C55 Fe1 C52 65.1(2) . . ?
C55 Fe1 C51 38.5(2) . . ?
C52 Fe1 P1 151.66(17) . . ?
C52 Fe1 P2 123.23(17) . . ?
C52 Fe1 C51 38.2(2) . . ?
C51 Fe1 P1 113.63(18) . . ?
C51 Fe1 P2 158.90(19) . . ?
N1 Fe1 P1 91.25(15) . . ?
N1 Fe1 P2 89.84(14) . . ?
N1 Fe1 C55 134.0(2) . . ?
N1 Fe1 C52 97.5(2) . . ?
N1 Fe1 C51 101.5(2) . . ?
N1 Fe1 C54 163.0(2) . . ?
N1 Fe1 C53 126.2(2) . . ?
C54 Fe1 P1 103.4(2) . . ?
C54 Fe1 P2 100.2(2) . . ?
C54 Fe1 C55 39.5(3) . . ?
C54 Fe1 C52 65.6(3) . . ?
C54 Fe1 C51 65.0(3) . . ?
C54 Fe1 C53 40.0(3) . . ?
C53 Fe1 P1 142.49(19) . . ?
C53 Fe1 P2 94.19(18) . . ?
C53 Fe1 C55 66.2(3) . . ?
C53 Fe1 C52 38.8(2) . . ?
C53 Fe1 C51 64.8(3) . . ?
P4 Fe2 P3 82.72(6) . . ?
N2 Fe2 P4 88.41(15) . . ?
N2 Fe2 P3 96.98(15) . . ?
N2 Fe2 C84 125.4(2) . . ?
N2 Fe2 C82 98.0(2) . . ?
N2 Fe2 C83 94.9(2) . . ?
N2 Fe2 C85 160.7(2) . . ?
N2 Fe2 C86 130.9(2) . . ?
C84 Fe2 P4 95.22(17) . . ?
C84 Fe2 P3 137.52(17) . . ?
C84 Fe2 C82 65.1(2) . . ?
C84 Fe2 C83 39.0(2) . . ?
C82 Fe2 P4 159.33(17) . . ?
C82 Fe2 P3 115.70(16) . . ?
C83 Fe2 P4 121.48(16) . . ?
C83 Fe2 P3 153.34(17) . . ?
C83 Fe2 C82 38.7(2) . . ?
C85 Fe2 P4 103.82(17) . . ?
C85 Fe2 P3 99.28(18) . . ?
C85 Fe2 C84 39.8(2) . . ?
C85 Fe2 C82 65.6(2) . . ?
C85 Fe2 C83 66.1(2) . . ?
C85 Fe2 C86 39.6(2) . . ?
C86 Fe2 P4 140.62(17) . . ?
C86 Fe2 P3 89.16(18) . . ?
C86 Fe2 C84 65.9(2) . . ?
C86 Fe2 C82 38.5(2) . . ?
C86 Fe2 C83 65.2(2) . . ?
C73 P4 Fe2 120.29(19) . . ?
C73 P4 C88 105.3(3) . . ?
C73 P4 C79 104.4(3) . . ?
C88 P4 Fe2 103.5(2) . . ?
C79 P4 Fe2 116.26(19) . . ?
C79 P4 C88 105.8(3) . . ?
C87 P3 Fe2 109.6(2) . . ?
C61 P3 Fe2 115.0(2) . . ?
C61 P3 C87 106.3(3) . . ?
C61 P3 C67 103.9(3) . . ?
C67 P3 Fe2 115.3(2) . . ?
C67 P3 C87 106.1(3) . . ?
C30 P1 Fe1 114.1(2) . . ?
C30 P1 C56 108.0(3) . . ?
C56 P1 Fe1 109.0(2) . . ?
C36 P1 Fe1 116.1(2) . . ?
C36 P1 C30 102.8(3) . . ?
C36 P1 C56 106.1(3) . . ?
F3 P5 F4 90.5(3) . . ?
F3 P5 F5 178.2(3) . . ?
F3 P5 F2 90.9(3) . . ?
F3 P5 F6 90.6(3) . . ?
F3 P5 F1 90.4(4) . . ?
F5 P5 F4 87.8(3) . . ?
F5 P5 F2 90.9(3) . . ?
F2 P5 F4 178.6(3) . . ?
F6 P5 F4 89.5(2) . . ?
F6 P5 F5 89.1(3) . . ?
F6 P5 F2 90.6(2) . . ?
F1 P5 F4 89.5(2) . . ?
F1 P5 F5 89.8(4) . . ?
F1 P5 F2 90.3(2) . . ?
F1 P5 F6 178.6(3) . . ?
F8 P6 F7 84.9(3) . . ?
F8 P6 F10 168.7(4) . . ?
F8 P6 F11 85.7(3) . . ?
F7 P6 F11 86.6(3) . . ?
F9 P6 F8 93.9(3) . . ?
F9 P6 F7 84.5(3) . . ?
F9 P6 F10 92.5(3) . . ?
F9 P6 F11 171.1(4) . . ?
F12 P6 F8 95.2(3) . . ?
F12 P6 F7 171.0(3) . . ?
F12 P6 F9 104.4(4) . . ?
F12 P6 F10 92.3(3) . . ?
F12 P6 F11 84.4(3) . . ?
F10 P6 F7 86.4(3) . . ?
F10 P6 F11 86.5(3) . . ?
C48 P2 Fe1 116.08(19) . . ?
C48 P2 C42 103.3(3) . . ?
C48 P2 C57 105.8(3) . . ?
C42 P2 Fe1 119.8(2) . . ?
C57 P2 Fe1 104.4(2) . . ?
C57 P2 C42 106.4(3) . . ?
C2 N2 Fe2 176.1(5) . . ?
C12 N4 Ru1 126.3(4) . . ?
C12 N4 C11 117.8(5) . . ?
C11 N4 Ru1 115.9(4) . . ?
C5 N3 Ru1 126.2(4) . . ?
C5 N3 C6 118.5(5) . . ?
C6 N3 Ru1 114.8(4) . . ?
C72 C73 P4 120.6(4) . . ?
C74 C73 P4 121.7(4) . . ?
C74 C73 C72 117.7(5) . . ?
F18 P7 F13 178.8(3) . . ?
F17 P7 F18 89.7(3) . . ?
F17 P7 F13 89.8(3) . . ?
F17 P7 F14 86.7(3) . . ?
F17 P7 F16 89.0(3) . . ?
F14 P7 F18 90.1(3) . . ?
F14 P7 F13 90.9(4) . . ?
F16 P7 F18 89.8(3) . . ?
F16 P7 F13 89.1(3) . . ?
F16 P7 F14 175.8(4) . . ?
F15 P7 F18 90.8(3) . . ?
F15 P7 F17 177.6(5) . . ?
F15 P7 F13 89.8(3) . . ?
F15 P7 F14 90.9(5) . . ?
F15 P7 F16 93.3(5) . . ?
C88 C87 P3 109.8(4) . . ?
C87 C88 P4 107.7(4) . . ?
C32 C31 C30 120.7(7) . . ?
C83 C84 Fe2 71.2(3) . . ?
C83 C84 C85 107.7(5) . . ?
C85 C84 Fe2 68.7(3) . . ?
C78 C79 P4 119.0(4) . . ?
C80 C79 P4 121.4(4) . . ?
C80 C79 C78 119.5(5) . . ?
C68 C69 C64 120.3(7) . . ?
C83 C82 Fe2 69.7(3) . . ?
C86 C82 Fe2 69.0(3) . . ?
C86 C82 C83 108.0(5) . . ?
N6 C24 C25 124.1(6) . . ?
C77 C78 C79 119.8(6) . . ?
C31 C30 P1 119.3(5) . . ?
C31 C30 C29 118.8(6) . . ?
C29 C30 P1 121.5(5) . . ?
N1 C1 Ru1 175.9(5) . . ?
C71 C72 C73 120.5(6) . . ?
C24 N6 Ru1 125.0(4) . . ?
C24 N6 C23 118.3(5) . . ?
C23 N6 Ru1 115.8(4) . . ?
C28 C27 C32 120.0(7) . . ?
C5 C4 C8 119.7(6) . . ?
C5 C4 C3 117.4(6) . . ?
C3 C4 C8 122.8(6) . . ?
C60 C61 P3 121.6(5) . . ?
C62 C61 P3 119.3(5) . . ?
C62 C61 C60 119.0(6) . . ?
C34 C35 C36 121.0(6) . . ?
C21 C22 C23 120.5(6) . . ?
C84 C83 Fe2 69.8(3) . . ?
C84 C83 C82 108.2(5) . . ?
C82 C83 Fe2 71.6(3) . . ?
C51 C55 Fe1 72.3(4) . . ?
C51 C55 C54 106.9(6) . . ?
C54 C55 Fe1 67.9(4) . . ?
C15 C16 C20 122.1(6) . . ?
C15 C16 C17 117.4(6) . . ?
C17 C16 C20 120.5(6) . . ?
C19 C15 C16 121.5(6) . . ?
C28 C29 C30 120.3(7) . . ?
C51 C52 Fe1 72.2(4) . . ?
C53 C52 Fe1 69.0(4) . . ?
C53 C52 C51 108.6(6) . . ?
C65 C66 C67 119.6(6) . . ?
C76 C77 C78 120.3(6) . . ?
C59 C60 C61 120.2(6) . . ?
C55 C51 Fe1 69.2(4) . . ?
C52 C51 Fe1 69.6(3) . . ?
C52 C51 C55 108.5(6) . . ?
N6 C23 C22 120.6(6) . . ?
N6 C23 C18 116.0(5) . . ?
C22 C23 C18 123.3(5) . . ?
N2 C2 Ru1 170.0(5) . . ?
C1 N1 Fe1 174.8(5) . . ?
N3 C5 C4 123.4(6) . . ?
C24 C25 C21 116.6(6) . . ?
C24 C25 C26 120.8(6) . . ?
C21 C25 C26 122.6(6) . . ?
C64 C65 C66 120.6(7) . . ?
C55 C54 Fe1 72.6(4) . . ?
C55 C54 C53 108.6(6) . . ?
C53 C54 Fe1 70.9(4) . . ?
C27 C28 C29 120.4(7) . . ?
N4 C12 C13 124.5(6) . . ?
C70 C71 C72 120.5(6) . . ?
C84 C85 Fe2 71.5(3) . . ?
C86 C85 Fe2 71.4(3) . . ?
C86 C85 C84 107.5(5) . . ?
C70 C75 C74 119.6(6) . . ?
C35 C34 C33 120.9(7) . . ?
C22 C21 C25 119.8(6) . . ?
C75 C74 C73 121.3(6) . . ?
C38 C37 C36 120.6(7) . . ?
N4 C11 C10 120.4(6) . . ?
N4 C11 C6 115.3(5) . . ?
C10 C11 C6 124.3(6) . . ?
C10 C9 C13 120.5(6) . . ?
C38 C33 C34 117.7(7) . . ?
C17 N5 Ru1 126.7(4) . . ?
C18 N5 Ru1 115.6(4) . . ?
C18 N5 C17 117.7(5) . . ?
N5 C17 C16 122.6(6) . . ?
C33 C38 C37 122.2(7) . . ?
C31 C32 C27 119.8(7) . . ?
C47 C46 C45 120.1(6) . . ?
C42 C41 C40 119.9(7) . . ?
C46 C45 C50 119.7(6) . . ?
C46 C47 C48 121.0(6) . . ?
C39 C40 C41 120.9(7) . . ?
C79 C80 C81 119.5(6) . . ?
C47 C48 P2 119.0(5) . . ?
C49 C48 P2 122.7(4) . . ?
C49 C48 C47 118.3(6) . . ?
C41 C42 P2 122.0(5) . . ?
C41 C42 C43 118.6(6) . . ?
C43 C42 P2 119.3(5) . . ?
C77 C76 C81 120.6(6) . . ?
C57 C56 P1 112.3(4) . . ?
C71 C70 C75 120.4(6) . . ?
C9 C10 C11 120.2(6) . . ?
C76 C81 C80 120.4(6) . . ?
C7 C3 C4 120.1(6) . . ?
N5 C18 C23 114.2(5) . . ?
N5 C18 C19 121.8(6) . . ?
C19 C18 C23 124.0(5) . . ?
C49 C50 C45 120.4(6) . . ?
C62 C63 C58 119.6(6) . . ?
C50 C49 C48 120.5(5) . . ?
C56 C57 P2 111.3(4) . . ?
C65 C64 C69 119.8(7) . . ?
C39 C44 C43 120.5(7) . . ?
C59 C58 C63 119.4(6) . . ?
C69 C68 C67 120.5(6) . . ?
C44 C39 C40 119.2(6) . . ?
C58 C59 C60 121.1(6) . . ?
C52 C53 Fe1 72.3(4) . . ?
C52 C53 C54 107.4(6) . . ?
C54 C53 Fe1 69.1(4) . . ?
C82 C86 Fe2 72.6(3) . . ?
C82 C86 C85 108.6(5) . . ?
C85 C86 Fe2 68.9(3) . . ?
C12 C13 C14 120.8(6) . . ?
C9 C13 C12 116.6(6) . . ?
C9 C13 C14 122.6(6) . . ?
C15 C19 C18 118.8(6) . . ?
C44 C43 C42 120.8(6) . . ?
N3 C6 C11 115.3(5) . . ?
N3 C6 C7 120.8(6) . . ?
C7 C6 C11 123.9(6) . . ?
C61 C62 C63 120.8(6) . . ?
C35 C36 P1 121.7(5) . . ?
C35 C36 C37 117.5(6) . . ?
C37 C36 P1 120.7(5) . . ?
C66 C67 P3 120.1(5) . . ?
C68 C67 P3 120.5(5) . . ?
C68 C67 C66 119.2(6) . . ?
F23 P8 F20 89.46(19) . . ?
F24 P8 F23 90.4(2) . . ?
F24 P8 F21 90.3(2) . . ?
F24 P8 F19 178.8(2) . . ?
F24 P8 F20 89.6(2) . . ?
F21 P8 F23 178.9(2) . . ?
F21 P8 F19 89.37(19) . . ?
F21 P8 F20 89.7(2) . . ?
F19 P8 F23 89.87(19) . . ?
F19 P8 F20 89.24(19) . . ?
F22 P8 F23 90.5(2) . . ?
F22 P8 F24 90.7(2) . . ?
F22 P8 F21 90.4(2) . . ?
F22 P8 F19 90.51(19) . . ?
F22 P8 F20 179.7(2) . . ?
N7 C90 C89 179.5(9) . . ?
C3 C7 C6 119.6(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 727.4 142.8 ?
2 -0.068 0.068 0.236 23.0 0.0 ?
3 0.000 0.500 0.500 727.4 142.6 ?
4 -0.068 0.432 0.736 23.0 0.0 ?
5 0.068 0.568 0.264 23.0 0.0 ?
6 0.068 0.932 0.764 23.0 0.0 ?
7 0.117 0.157 0.768 10.4 0.0 ?
8 0.117 0.343 0.268 10.4 0.0 ?
9 0.193 0.528 0.859 7.2 0.0 ?
10 0.193 0.972 0.359 7.2 0.0 ?
11 0.500 0.000 0.500 727.4 142.5 ?
12 0.500 0.500 1.000 727.4 142.5 ?
13 0.307 0.028 0.859 7.2 0.0 ?
14 0.307 0.472 0.359 7.2 0.0 ?
15 0.383 0.657 0.768 10.4 0.0 ?
16 0.383 0.843 0.268 10.4 0.0 ?
17 0.432 0.068 0.264 23.0 0.0 ?
18 0.432 0.432 0.764 23.0 0.0 ?
19 0.568 0.568 0.236 23.0 0.0 ?
20 0.568 0.932 0.736 23.0 0.0 ?
21 0.617 0.157 0.732 10.4 0.0 ?
22 0.617 0.343 0.232 10.4 0.0 ?
23 0.693 0.528 0.641 7.2 0.0 ?
24 0.693 0.972 0.141 7.2 0.0 ?
25 0.807 0.028 0.641 7.2 0.0 ?
26 0.807 0.472 0.141 7.2 0.0 ?
27 0.883 0.657 0.732 10.4 0.0 ?
28 0.883 0.843 0.232 10.4 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.467
_oxdiff_exptl_absorpt_empirical_full_min 0.520
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2168438'
loop_
_audit_author_name
_audit_author_address
'Xu Qingdou'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Science
China
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H82 Fe2 N6 P4 Ru, 2(F6 P), 1.32(O)'
_chemical_formula_sum            'C88 H82 F12 Fe2 N6 O1.33 P6 Ru'
_chemical_formula_weight         1871.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.874(4)
_cell_length_b                   15.236(5)
_cell_length_c                   31.642(12)
_cell_angle_alpha                95.91(3)
_cell_angle_beta                 99.87(2)
_cell_angle_gamma                108.389(17)
_cell_volume                     5276(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.3573
_cell_measurement_theta_min      1.6730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Flaky
_exptl_crystal_F_000             1913
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            52540
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.826
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14239
_reflns_number_total             17179
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.610
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         17179
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.1114
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2891
_refine_ls_wR_factor_ref         0.3061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C37
 2 with sigma of 0.01
 O1-C69
 2 with sigma of 0.01
 C67-O1
 2.2 with sigma of 0.01
 C69-O1
 2.2 with sigma of 0.01
 O1-C68
 2.2 with sigma of 0.01
 O2-C38
 2.2 with sigma of 0.01
3. Rigid bond restraints
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C41, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 P6, F7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C75) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(F7) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F6) \\sim Ueq,
Uanis(F4) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(O1) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C64) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C88(H88A,H88B), C87(H87A,H87B), C56(H56A,H56B), C57(H57A,H57B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C24(H24), C78(H78), C67(H67), C66(H66), C65(H65), C64(H64),
 C69(H69), C84(H84), C83(H83), C10(H10), C9(H9), C5(H5), C3(H3), C17(H17),
 C15(H15), C49(H49), C86(H86), C19(H19), C22(H22), C54(H54), C53(H53), C52(H52),
  C37(H37), C35(H35), C34(H34), C33(H33), C38(H38), C7(H7), C29(H29), C76(H76),
 C45(H45), C62(H62), C63(H63), C50(H50), C47(H47), C21(H21), C55(H55), C58(H58),
  C31(H31), C32(H32), C27(H27), C51(H51), C59(H59), C28(H28), C72(H72),
 C71(H71), C70(H70), C75(H75), C85(H85), C82(H82), C80(H80), C60(H60), C77(H77),
  C74(H74), C81(H81), C41(H41), C43(H43), C44(H44), C39(H39), C40(H40), C46(H46)
5.c Fitted hexagon refined as free rotating group:
 C67(C68,C66,C65,C64,C69), C37(C36,C35,C34,C33,C38), C41(C42,C43,C44,C39,C40)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.80798(4) 0.91803(3) 0.22630(2) 0.04943(19) Uani 1 1 d . . . . .
Fe1 Fe 0.54900(9) 0.82406(8) 0.33534(3) 0.0594(3) Uani 1 1 d . . . . .
Fe2 Fe 0.95206(8) 0.66606(7) 0.16364(3) 0.0574(3) Uani 1 1 d . . . . .
P4 P 0.88173(16) 0.55933(13) 0.20361(6) 0.0598(4) Uani 1 1 d . . . . .
P3 P 0.78291(17) 0.58788(14) 0.11517(6) 0.0606(4) Uani 1 1 d . . . . .
P2 P 0.52902(18) 0.67497(16) 0.33087(7) 0.0682(5) Uani 1 1 d . . . . .
P1 P 0.69831(18) 0.84701(16) 0.39198(6) 0.0656(5) Uani 1 1 d . . . . .
N1 N 0.6658(5) 0.8428(4) 0.29831(18) 0.0583(13) Uani 1 1 d . . . . .
N2 N 0.8697(5) 0.7412(4) 0.18851(18) 0.0581(13) Uani 1 1 d . . . . .
N5 N 0.9880(5) 0.9621(4) 0.2600(2) 0.0628(14) Uani 1 1 d . . . . .
N4 N 0.7717(5) 1.0429(4) 0.2441(2) 0.0611(14) Uani 1 1 d . . . . .
N6 N 0.8988(6) 0.9855(5) 0.1814(2) 0.0670(15) Uani 1 1 d . . . . .
N3 N 0.6344(5) 0.8874(4) 0.18946(19) 0.0581(13) Uani 1 1 d . . . . .
C1 C 0.7247(5) 0.8638(4) 0.2725(2) 0.0524(14) Uani 1 1 d . . . . .
C2 C 0.8378(5) 0.8030(5) 0.2043(2) 0.0543(14) Uani 1 1 d . . . . .
C6 C 0.5798(6) 0.9538(5) 0.1959(2) 0.0616(16) Uani 1 1 d . . . . .
C11 C 0.6586(8) 1.0408(6) 0.2254(3) 0.0712(19) Uani 1 1 d . . . . .
C12 C 0.8501(8) 1.1208(5) 0.2697(3) 0.075(2) Uani 1 1 d . . . . .
H12 H 0.9268 1.1214 0.2828 0.090 Uiso 1 1 calc R . . . .
C13 C 0.8196(10) 1.2014(6) 0.2774(3) 0.087(3) Uani 1 1 d . . . . .
C18 C 1.0735(7) 1.0002(5) 0.2374(3) 0.073(2) Uani 1 1 d . . . . .
C23 C 1.0233(7) 1.0182(6) 0.1932(3) 0.073(2) Uani 1 1 d . . . . .
C24 C 0.8475(10) 1.0050(6) 0.1434(3) 0.084(2) Uani 1 1 d . . . . .
H24 H 0.7632 0.9809 0.1351 0.101 Uiso 1 1 calc R . . . .
C73 C 0.9218(10) 0.4526(6) 0.1994(3) 0.084(2) Uani 1 1 d . . . . .
C79 C 0.9134(7) 0.5904(6) 0.2635(3) 0.0699(19) Uani 1 1 d . . . . .
C78 C 0.8605(9) 0.5282(7) 0.2871(3) 0.082(2) Uani 1 1 d . . . . .
H78 H 0.8026 0.4713 0.2729 0.098 Uiso 1 1 calc R . . . .
C67 C 0.7312(8) 0.3978(5) 0.0809(2) 0.133(5) Uani 1 1 d D . . . .
H67 H 0.6945 0.3847 0.1043 0.160 Uiso 1 1 calc R . . A .
C68 C 0.7803(6) 0.4901(4) 0.07482(18) 0.0715(19) Uani 1 1 d DG U . B 1
C66 C 0.8351(7) 0.5097(4) 0.0398(2) 0.106(4) Uani 1 1 d G . . B .
H66 H 0.8680 0.5715 0.0358 0.127 Uiso 1 1 calc R . . C .
C65 C 0.8409(8) 0.4369(6) 0.0109(2) 0.130(4) Uani 1 1 d G U . B .
H65 H 0.8777 0.4500 -0.0125 0.157 Uiso 1 1 calc R . . . .
C64 C 0.7919(9) 0.3446(5) 0.0170(3) 0.133(5) Uani 1 1 d G U . B .
H64 H 0.7958 0.2959 -0.0024 0.160 Uiso 1 1 calc R . . D .
C69 C 0.7370(9) 0.3250(4) 0.0519(3) 0.131(4) Uani 1 1 d DG U . B 1
H69 H 0.7042 0.2632 0.0560 0.157 Uiso 1 1 calc R . . B 1
C84 C 1.1367(7) 0.6826(8) 0.1864(4) 0.089(3) Uani 1 1 d . . . . .
H84 H 1.1687 0.6585 0.2096 0.107 Uiso 1 1 calc R . . . .
C83 C 1.1244(7) 0.7691(7) 0.1879(4) 0.086(3) Uani 1 1 d . . . . .
H83 H 1.1444 0.8135 0.2130 0.104 Uiso 1 1 calc R . . . .
C30 C 0.8317(7) 0.9557(7) 0.4035(2) 0.073(2) Uani 1 1 d . . . . .
C48 C 0.4911(7) 0.5984(6) 0.2767(3) 0.076(2) Uani 1 1 d . . . . .
C10 C 0.6261(10) 1.1184(7) 0.2335(4) 0.096(3) Uani 1 1 d . . . . .
H10 H 0.5496 1.1169 0.2198 0.116 Uiso 1 1 calc R . . . .
C9 C 0.7015(12) 1.1973(7) 0.2608(4) 0.109(4) Uani 1 1 d . . . . .
H9 H 0.6751 1.2470 0.2683 0.131 Uiso 1 1 calc R . . . .
C5 C 0.5690(6) 0.8085(6) 0.1602(2) 0.0650(17) Uani 1 1 d . . . . .
H5 H 0.6063 0.7642 0.1556 0.078 Uiso 1 1 calc R . . . .
C4 C 0.4524(7) 0.7879(7) 0.1366(3) 0.074(2) Uani 1 1 d . . . . .
C3 C 0.3985(7) 0.8543(8) 0.1451(3) 0.086(3) Uani 1 1 d . . . . .
H3 H 0.3181 0.8427 0.1315 0.103 Uiso 1 1 calc R . . . .
C14 C 0.9183(14) 1.2917(7) 0.3061(5) 0.125(4) Uani 1 1 d . . . . .
H14A H 0.9386 1.2802 0.3352 0.188 Uiso 1 1 calc GR . . . .
H14B H 0.8871 1.3427 0.3065 0.188 Uiso 1 1 calc GR . . . .
H14C H 0.9898 1.3076 0.2941 0.188 Uiso 1 1 calc GR . . . .
C88 C 0.7141(8) 0.5244(10) 0.1892(4) 0.108(4) Uani 1 1 d . . . . .
H88A H 0.6795 0.4593 0.1924 0.129 Uiso 1 1 calc R . . . .
H88B H 0.6886 0.5618 0.2098 0.129 Uiso 1 1 calc R . . . .
C87 C 0.6638(7) 0.5349(7) 0.1449(3) 0.086(3) Uani 1 1 d . . . . .
H87A H 0.6135 0.5739 0.1466 0.103 Uiso 1 1 calc R . . . .
H87B H 0.6122 0.4737 0.1287 0.103 Uiso 1 1 calc R . . . .
C17 C 1.0275(7) 0.9534(6) 0.3011(3) 0.0669(18) Uani 1 1 d . . . . .
H17 H 0.9697 0.9285 0.3170 0.080 Uiso 1 1 calc R . . . .
C16 C 1.1516(8) 0.9796(7) 0.3218(3) 0.088(3) Uani 1 1 d . . . . .
C15 C 1.2360(8) 1.0131(8) 0.2976(4) 0.102(4) Uani 1 1 d . . . . .
H15 H 1.3183 1.0274 0.3094 0.123 Uiso 1 1 calc R . . . .
C49 C 0.4523(9) 0.6319(8) 0.2404(3) 0.088(3) Uani 1 1 d . . . . .
H49 H 0.4528 0.6934 0.2428 0.106 Uiso 1 1 calc R . . . .
C86 C 1.0540(8) 0.6995(9) 0.1156(4) 0.096(3) Uani 1 1 d . . . . .
H86 H 1.0229 0.6902 0.0858 0.116 Uiso 1 1 calc R . . . .
C19 C 1.1967(7) 1.0260(7) 0.2543(4) 0.087(3) Uani 1 1 d . . . . .
H19 H 1.2529 1.0512 0.2378 0.104 Uiso 1 1 calc R . . . .
C22 C 1.0895(10) 1.0644(8) 0.1650(4) 0.102(3) Uani 1 1 d . . . . .
H22 H 1.1738 1.0825 0.1720 0.123 Uiso 1 1 calc R . . . .
C54 C 0.4031(10) 0.8378(10) 0.3605(4) 0.104(4) Uani 1 1 d . . . . .
H54 H 0.3791 0.8114 0.3841 0.124 Uiso 1 1 calc R . . . .
C53 C 0.3621(8) 0.7960(8) 0.3159(4) 0.092(3) Uani 1 1 d . . . . .
H53 H 0.3052 0.7366 0.3049 0.111 Uiso 1 1 calc R . . . .
C52 C 0.4214(9) 0.8591(8) 0.2914(3) 0.092(3) Uani 1 1 d . . . . .
H52 H 0.4105 0.8493 0.2613 0.110 Uiso 1 1 calc R . . . .
C37 C 0.6375(8) 0.7684(5) 0.4674(3) 0.164(6) Uani 1 1 d D U . E 1
H37 H 0.6454 0.7139 0.4541 0.197 Uiso 1 1 calc R . . E 1
C36 C 0.6625(7) 0.8480(6) 0.44776(18) 0.094(3) Uani 1 1 d G . . . .
C35 C 0.6507(8) 0.9294(6) 0.4676(3) 0.128(5) Uani 1 1 d G . . . .
H35 H 0.6674 0.9826 0.4544 0.154 Uiso 1 1 calc R . . . .
C34 C 0.6138(10) 0.9313(8) 0.5069(3) 0.142(5) Uani 1 1 d G U . . .
H34 H 0.6059 0.9858 0.5202 0.171 Uiso 1 1 calc R . . . .
C33 C 0.5888(9) 0.8518(10) 0.5265(2) 0.179(8) Uani 1 1 d G U . . .
H33 H 0.5642 0.8530 0.5529 0.215 Uiso 1 1 calc R . . E .
C38 C 0.6007(9) 0.7703(8) 0.5067(3) 0.206(9) Uani 1 1 d DG U . E 1
H38 H 0.5840 0.7171 0.5198 0.247 Uiso 1 1 calc R . . E 1
C7 C 0.4619(8) 0.9369(8) 0.1733(3) 0.088(3) Uani 1 1 d . . . . .
H7 H 0.4254 0.9820 0.1772 0.106 Uiso 1 1 calc R . . . .
C8 C 0.3874(10) 0.7056(9) 0.1031(3) 0.110(4) Uani 1 1 d . . . . .
H8A H 0.4415 0.6726 0.0977 0.164 Uiso 1 1 calc GR . . . .
H8B H 0.3576 0.7251 0.0768 0.164 Uiso 1 1 calc GR . . . .
H8C H 0.3203 0.6651 0.1128 0.164 Uiso 1 1 calc GR . . . .
C29 C 0.8331(10) 1.0261(8) 0.3824(4) 0.097(3) Uani 1 1 d . . . . .
H29 H 0.7672 1.0201 0.3602 0.116 Uiso 1 1 calc R . . . .
C76 C 0.9728(13) 0.6332(12) 0.3532(4) 0.117(4) Uani 1 1 d . . . . .
H76 H 0.9963 0.6465 0.3834 0.141 Uiso 1 1 calc R . . . .
C45 C 0.4102(12) 0.4833(12) 0.1974(5) 0.129(6) Uani 1 1 d . . . . .
H45 H 0.3798 0.4429 0.1708 0.155 Uiso 1 1 calc R . . . .
C62 C 0.6021(10) 0.6025(8) 0.0491(3) 0.099(3) Uani 1 1 d . . . . .
H62 H 0.5625 0.5391 0.0488 0.119 Uiso 1 1 calc R . . . .
C63 C 0.5509(14) 0.6505(11) 0.0191(5) 0.135(5) Uani 1 1 d . . . . .
H63 H 0.4812 0.6178 -0.0022 0.162 Uiso 1 1 calc R . . . .
C50 C 0.4111(11) 0.5729(10) 0.1988(4) 0.111(4) Uani 1 1 d . . . . .
H50 H 0.3860 0.5949 0.1738 0.133 Uiso 1 1 calc R . . . .
C47 C 0.4924(10) 0.5070(8) 0.2748(4) 0.100(3) Uani 1 1 d . . . . .
H47 H 0.5187 0.4856 0.2998 0.119 Uiso 1 1 calc R . . . .
C56 C 0.7631(9) 0.7527(7) 0.3831(4) 0.097(3) Uani 1 1 d . . . . .
H56A H 0.8276 0.7734 0.3674 0.116 Uiso 1 1 calc R . . . .
H56B H 0.7989 0.7416 0.4111 0.116 Uiso 1 1 calc R . . . .
C25 C 0.9079(12) 1.0567(9) 0.1162(4) 0.113(4) Uani 1 1 d . . . . .
C21 C 1.0344(16) 1.0840(9) 0.1274(5) 0.145(6) Uani 1 1 d . . . . .
H21 H 1.0812 1.1154 0.1092 0.174 Uiso 1 1 calc R . . . .
C55 C 0.4884(10) 0.9281(10) 0.3616(4) 0.103(4) Uani 1 1 d . . . . .
H55 H 0.5296 0.9723 0.3865 0.124 Uiso 1 1 calc R . . . .
C58 C 0.6048(14) 0.7442(10) 0.0217(4) 0.123(4) Uani 1 1 d . . . . .
H58 H 0.5710 0.7761 0.0026 0.148 Uiso 1 1 calc R . . . .
C31 C 0.9327(9) 0.9633(10) 0.4354(3) 0.106(4) Uani 1 1 d . . . . .
H31 H 0.9351 0.9131 0.4495 0.127 Uiso 1 1 calc R . . . .
C32 C 1.0285(10) 1.0467(9) 0.4457(3) 0.105(3) Uani 1 1 d . . . . .
H32 H 1.0959 1.0526 0.4671 0.126 Uiso 1 1 calc R . . . .
C27 C 1.0271(11) 1.1219(9) 0.4250(4) 0.112(4) Uani 1 1 d . . . . .
H27 H 1.0903 1.1791 0.4332 0.135 Uiso 1 1 calc R . . . .
C20 C 1.1918(11) 0.9725(9) 0.3684(3) 0.113(4) Uani 1 1 d . . . . .
H20A H 1.2653 1.0238 0.3813 0.169 Uiso 1 1 calc GR . . . .
H20B H 1.2063 0.9143 0.3699 0.169 Uiso 1 1 calc GR . . . .
H20C H 1.1296 0.9748 0.3838 0.169 Uiso 1 1 calc GR . . . .
C51 C 0.5001(8) 0.9395(7) 0.3198(3) 0.085(2) Uani 1 1 d . . . . .
H51 H 0.5518 0.9920 0.3118 0.101 Uiso 1 1 calc R . . . .
C59 C 0.7083(12) 0.7920(8) 0.0523(4) 0.117(4) Uani 1 1 d . . . . .
H59 H 0.7454 0.8562 0.0536 0.141 Uiso 1 1 calc R . . . .
C28 C 0.9326(12) 1.1097(10) 0.3929(5) 0.121(4) Uani 1 1 d . . . . .
H28 H 0.9326 1.1579 0.3771 0.145 Uiso 1 1 calc R . . . .
C72 C 0.8286(13) 0.3638(8) 0.1837(4) 0.114(4) Uani 1 1 d . . . . .
H72 H 0.7479 0.3606 0.1768 0.137 Uiso 1 1 calc R . . . .
C71 C 0.8559(17) 0.2838(9) 0.1788(5) 0.128(4) Uani 1 1 d . . . . .
H71 H 0.7963 0.2249 0.1696 0.153 Uiso 1 1 calc R . . . .
C70 C 0.977(2) 0.2958(13) 0.1882(7) 0.166(7) Uani 1 1 d . . . . .
H70 H 0.9980 0.2428 0.1815 0.199 Uiso 1 1 calc R . . . .
C75 C 1.0740(17) 0.3792(14) 0.2069(7) 0.159(6) Uani 1 1 d . U . . .
H75 H 1.1547 0.3821 0.2135 0.190 Uiso 1 1 calc R . . . .
C85 C 1.0886(8) 0.6347(8) 0.1404(5) 0.105(4) Uani 1 1 d . . . . .
H85 H 1.0822 0.5738 0.1296 0.126 Uiso 1 1 calc R . . . .
C82 C 1.0777(8) 0.7805(7) 0.1466(4) 0.089(3) Uani 1 1 d . . . . .
H82 H 1.0636 0.8347 0.1399 0.106 Uiso 1 1 calc R . . . .
C26 C 0.8427(16) 1.0763(12) 0.0755(5) 0.163(7) Uani 1 1 d . . . . .
H26A H 0.7570 1.0433 0.0712 0.245 Uiso 1 1 calc GR . . . .
H26B H 0.8718 1.0557 0.0511 0.245 Uiso 1 1 calc GR . . . .
H26C H 0.8572 1.1425 0.0779 0.245 Uiso 1 1 calc GR . . . .
C80 C 0.9936(9) 0.6768(7) 0.2854(3) 0.088(2) Uani 1 1 d . . . . .
H80 H 1.0297 0.7204 0.2689 0.106 Uiso 1 1 calc R . . . .
C61 C 0.7116(7) 0.6506(6) 0.0790(3) 0.0707(19) Uani 1 1 d . . . . .
C60 C 0.7589(11) 0.7449(8) 0.0817(4) 0.099(3) Uani 1 1 d . . . . .
H60 H 0.8263 0.7791 0.1036 0.119 Uiso 1 1 calc R . . . .
C77 C 0.8903(13) 0.5466(10) 0.3339(4) 0.109(4) Uani 1 1 d . . . . .
H77 H 0.8555 0.5022 0.3503 0.131 Uiso 1 1 calc R . . . .
C57 C 0.6736(12) 0.6647(9) 0.3587(5) 0.123(4) Uani 1 1 d . U . . .
H57A H 0.6559 0.6202 0.3786 0.148 Uiso 1 1 calc R . . . .
H57B H 0.7091 0.6393 0.3371 0.148 Uiso 1 1 calc R . . . .
C74 C 1.0385(13) 0.4570(9) 0.2147(6) 0.146(6) Uani 1 1 d . . . . .
H74 H 1.0952 0.5129 0.2306 0.175 Uiso 1 1 calc R . . . .
C81 C 1.0231(11) 0.7022(10) 0.3293(4) 0.109(4) Uani 1 1 d . . . . .
H81 H 1.0739 0.7622 0.3428 0.131 Uiso 1 1 calc R . . . .
C41 C 0.4152(11) 0.6049(11) 0.3992(3) 0.204(8) Uani 1 1 d . U . . .
H41 H 0.4906 0.6352 0.4178 0.245 Uiso 1 1 calc R . . . .
C42 C 0.4031(8) 0.6022(7) 0.3546(4) 0.123(4) Uani 1 1 d G U . . .
C43 C 0.2903(10) 0.5569(8) 0.3267(3) 0.134(4) Uani 1 1 d G U . . .
H43 H 0.2822 0.5551 0.2969 0.161 Uiso 1 1 calc R . . . .
C44 C 0.1896(8) 0.5144(9) 0.3435(4) 0.160(6) Uani 1 1 d G U . . .
H44 H 0.1142 0.4842 0.3249 0.192 Uiso 1 1 calc R . . . .
C39 C 0.2017(12) 0.5172(11) 0.3882(5) 0.204(9) Uani 1 1 d G U . . .
H39 H 0.1343 0.4887 0.3994 0.245 Uiso 1 1 calc R . . . .
C40 C 0.3145(15) 0.5624(12) 0.4160(3) 0.252(11) Uani 1 1 d G U . . .
H40 H 0.3226 0.5642 0.4459 0.302 Uiso 1 1 calc R . . . .
C46 C 0.4533(13) 0.4483(10) 0.2344(6) 0.133(5) Uani 1 1 d . . . . .
H46 H 0.4554 0.3875 0.2318 0.159 Uiso 1 1 calc R . . . .
P6 P 0.6187(5) 1.2385(5) 0.3797(2) 0.180(2) Uani 1 1 d . U . . .
F10 F 0.581(2) 1.2899(16) 0.4113(7) 0.321(10) Uani 1 1 d . U . . .
F8 F 0.6792(18) 1.1810(14) 0.3538(6) 0.282(8) Uani 1 1 d . U . . .
F12 F 0.755(2) 1.2896(17) 0.4088(8) 0.333(10) Uani 1 1 d . U . . .
F11 F 0.641(2) 1.3094(14) 0.3466(7) 0.296(9) Uani 1 1 d . U . . .
F7 F 0.4943(15) 1.1894(16) 0.3698(7) 0.302(8) Uani 1 1 d . U . . .
P5 P 0.4220(3) 0.2098(2) 0.13318(12) 0.1069(9) Uani 1 1 d . . . . .
F2 F 0.5169(11) 0.2603(9) 0.1781(4) 0.215(5) Uani 1 1 d . . . . .
F5 F 0.3731(9) 0.1153(7) 0.1478(4) 0.188(4) Uani 1 1 d . U . . .
F1 F 0.3165(8) 0.2389(7) 0.1498(5) 0.184(4) Uani 1 1 d . . . . .
F4 F 0.3407(14) 0.1706(10) 0.0888(4) 0.228(6) Uani 1 1 d . U . . .
F6 F 0.5297(10) 0.1811(10) 0.1237(5) 0.220(5) Uani 1 1 d . U . . .
F3 F 0.4639(13) 0.3126(8) 0.1183(5) 0.226(5) Uani 1 1 d . U . . .
F9 F 0.6207(18) 1.1510(14) 0.4110(6) 0.276(8) Uani 1 1 d . U . . .
O2 O 0.7904(7) 0.8261(6) 0.5164(2) 0.115(2) Uani 1 1 d D . . F 2
O1 O 0.660(3) 0.4048(13) 0.0133(6) 0.49(12) Uani 0.32(8) 1 d D U . G 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 N5 2.080(6) . ?
Ru1 N4 2.122(6) . ?
Ru1 N6 2.090(6) . ?
Ru1 N3 2.069(5) . ?
Ru1 C1 2.007(7) . ?
Ru1 C2 1.976(7) . ?
Fe1 P2 2.195(3) . ?
Fe1 P1 2.206(2) . ?
Fe1 N1 1.938(6) . ?
Fe1 C54 2.084(9) . ?
Fe1 C53 2.090(9) . ?
Fe1 C52 2.110(9) . ?
Fe1 C55 2.091(10) . ?
Fe1 C51 2.097(9) . ?
Fe2 P4 2.207(2) . ?
Fe2 P3 2.205(2) . ?
Fe2 N2 1.916(6) . ?
Fe2 C84 2.112(8) . ?
Fe2 C83 2.104(8) . ?
Fe2 C86 2.107(9) . ?
Fe2 C85 2.056(8) . ?
Fe2 C82 2.095(8) . ?
P4 C73 1.831(8) . ?
P4 C79 1.849(8) . ?
P4 C88 1.850(9) . ?
P3 C68 1.848(5) . ?
P3 C87 1.852(9) . ?
P3 C61 1.828(8) . ?
P2 C48 1.870(9) . ?
P2 C57 1.852(11) . ?
P2 C42 1.881(9) . ?
P1 C30 1.846(9) . ?
P1 C36 1.885(6) . ?
P1 C56 1.851(9) . ?
N1 C1 1.169(9) . ?
N2 C2 1.214(9) . ?
N5 C18 1.358(10) . ?
N5 C17 1.338(10) . ?
N4 C11 1.361(10) . ?
N4 C12 1.333(10) . ?
N6 C23 1.372(10) . ?
N6 C24 1.355(11) . ?
N3 C6 1.380(9) . ?
N3 C5 1.356(10) . ?
C6 C11 1.472(12) . ?
C6 C7 1.389(11) . ?
C11 C10 1.368(12) . ?
C12 C13 1.396(11) . ?
C13 C9 1.389(15) . ?
C13 C14 1.566(15) . ?
C18 C23 1.510(13) . ?
C18 C19 1.382(11) . ?
C23 C22 1.388(12) . ?
C24 C25 1.370(13) . ?
C73 C72 1.425(15) . ?
C73 C74 1.366(17) . ?
C79 C78 1.334(12) . ?
C79 C80 1.385(13) . ?
C78 C77 1.439(14) . ?
C67 C68 1.3900 . ?
C67 C69 1.3900 . ?
C68 C66 1.3900 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C64 C69 1.3900 . ?
C84 C83 1.368(14) . ?
C84 C85 1.489(16) . ?
C83 C82 1.383(15) . ?
C30 C29 1.317(14) . ?
C30 C31 1.395(13) . ?
C48 C49 1.371(13) . ?
C48 C47 1.393(15) . ?
C10 C9 1.355(15) . ?
C5 C4 1.376(11) . ?
C4 C3 1.384(14) . ?
C4 C8 1.459(13) . ?
C3 C7 1.373(14) . ?
C88 C87 1.472(13) . ?
C17 C16 1.416(11) . ?
C16 C15 1.367(16) . ?
C16 C20 1.495(15) . ?
C15 C19 1.424(16) . ?
C49 C50 1.426(14) . ?
C86 C85 1.437(17) . ?
C86 C82 1.415(15) . ?
C22 C21 1.37(2) . ?
C54 C53 1.421(16) . ?
C54 C55 1.420(17) . ?
C53 C52 1.390(15) . ?
C52 C51 1.394(15) . ?
C37 C36 1.3900 . ?
C37 C38 1.3900 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
C33 C38 1.3900 . ?
C29 C28 1.399(16) . ?
C76 C77 1.374(19) . ?
C76 C81 1.397(19) . ?
C45 C50 1.36(2) . ?
C45 C46 1.42(2) . ?
C62 C63 1.425(17) . ?
C62 C61 1.399(12) . ?
C63 C58 1.35(2) . ?
C47 C46 1.394(17) . ?
C56 C57 1.459(16) . ?
C25 C21 1.40(2) . ?
C25 C26 1.494(18) . ?
C55 C51 1.376(15) . ?
C58 C59 1.363(18) . ?
C31 C32 1.375(16) . ?
C32 C27 1.379(18) . ?
C27 C28 1.327(18) . ?
C59 C60 1.401(15) . ?
C72 C71 1.358(18) . ?
C71 C70 1.37(2) . ?
C70 C75 1.41(2) . ?
C75 C74 1.39(2) . ?
C80 C81 1.356(14) . ?
C61 C60 1.355(14) . ?
C41 C42 1.3900 . ?
C41 C40 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C39 1.3900 . ?
C39 C40 1.3900 . ?
P6 F10 1.423(17) . ?
P6 F8 1.551(17) . ?
P6 F12 1.62(2) . ?
P6 F11 1.573(18) . ?
P6 F7 1.391(16) . ?
P6 F9 1.746(19) . ?
P5 F2 1.600(11) . ?
P5 F5 1.524(10) . ?
P5 F1 1.603(10) . ?
P5 F4 1.502(12) . ?
P5 F6 1.540(10) . ?
P5 F3 1.633(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru1 N4 98.0(2) . . ?
N5 Ru1 N6 78.5(3) . . ?
N6 Ru1 N4 87.5(2) . . ?
N3 Ru1 N5 173.6(2) . . ?
N3 Ru1 N4 78.4(2) . . ?
N3 Ru1 N6 96.0(2) . . ?
C1 Ru1 N5 99.7(2) . . ?
C1 Ru1 N4 88.3(2) . . ?
C1 Ru1 N6 175.2(3) . . ?
C1 Ru1 N3 85.5(2) . . ?
C2 Ru1 N5 84.7(2) . . ?
C2 Ru1 N4 175.0(2) . . ?
C2 Ru1 N6 88.9(3) . . ?
C2 Ru1 N3 98.5(3) . . ?
C2 Ru1 C1 95.4(3) . . ?
P2 Fe1 P1 85.64(9) . . ?
N1 Fe1 P2 91.1(2) . . ?
N1 Fe1 P1 89.12(17) . . ?
N1 Fe1 C54 158.0(3) . . ?
N1 Fe1 C53 126.8(4) . . ?
N1 Fe1 C52 94.0(3) . . ?
N1 Fe1 C55 125.0(4) . . ?
N1 Fe1 C51 93.0(3) . . ?
C54 Fe1 P2 105.5(4) . . ?
C54 Fe1 P1 106.1(4) . . ?
C54 Fe1 C53 39.8(5) . . ?
C54 Fe1 C52 65.8(4) . . ?
C54 Fe1 C55 39.8(5) . . ?
C54 Fe1 C51 65.9(4) . . ?
C53 Fe1 P2 93.4(3) . . ?
C53 Fe1 P1 144.1(3) . . ?
C53 Fe1 C52 38.6(4) . . ?
C53 Fe1 C55 65.7(5) . . ?
C53 Fe1 C51 65.2(4) . . ?
C52 Fe1 P2 117.1(3) . . ?
C52 Fe1 P1 156.9(3) . . ?
C55 Fe1 P2 143.9(4) . . ?
C55 Fe1 P1 94.9(3) . . ?
C55 Fe1 C52 64.7(4) . . ?
C55 Fe1 C51 38.4(4) . . ?
C51 Fe1 P2 155.7(3) . . ?
C51 Fe1 P1 118.3(3) . . ?
C51 Fe1 C52 38.7(4) . . ?
P3 Fe2 P4 84.76(8) . . ?
N2 Fe2 P4 89.20(19) . . ?
N2 Fe2 P3 89.42(18) . . ?
N2 Fe2 C84 124.3(4) . . ?
N2 Fe2 C83 93.1(3) . . ?
N2 Fe2 C86 125.7(4) . . ?
N2 Fe2 C85 158.4(4) . . ?
N2 Fe2 C82 93.7(3) . . ?
C84 Fe2 P4 95.2(3) . . ?
C84 Fe2 P3 146.2(3) . . ?
C83 Fe2 P4 118.8(3) . . ?
C83 Fe2 P3 156.3(3) . . ?
C83 Fe2 C84 37.9(4) . . ?
C83 Fe2 C86 66.6(4) . . ?
C86 Fe2 P4 145.0(4) . . ?
C86 Fe2 P3 92.9(3) . . ?
C86 Fe2 C84 68.1(4) . . ?
C85 Fe2 P4 106.9(4) . . ?
C85 Fe2 P3 105.9(4) . . ?
C85 Fe2 C84 41.8(5) . . ?
C85 Fe2 C83 66.7(4) . . ?
C85 Fe2 C86 40.4(5) . . ?
C85 Fe2 C82 65.9(4) . . ?
C82 Fe2 P4 157.1(3) . . ?
C82 Fe2 P3 117.9(3) . . ?
C82 Fe2 C84 64.6(4) . . ?
C82 Fe2 C83 38.4(4) . . ?
C82 Fe2 C86 39.3(4) . . ?
C73 P4 Fe2 119.1(3) . . ?
C73 P4 C79 99.2(4) . . ?
C73 P4 C88 108.1(6) . . ?
C79 P4 Fe2 120.6(3) . . ?
C79 P4 C88 101.9(4) . . ?
C88 P4 Fe2 106.3(3) . . ?
C68 P3 Fe2 119.4(2) . . ?
C68 P3 C87 105.1(4) . . ?
C87 P3 Fe2 107.9(3) . . ?
C61 P3 Fe2 119.7(3) . . ?
C61 P3 C68 99.6(3) . . ?
C61 P3 C87 103.1(4) . . ?
C48 P2 Fe1 120.6(3) . . ?
C48 P2 C42 98.4(4) . . ?
C57 P2 Fe1 109.0(4) . . ?
C57 P2 C48 104.1(5) . . ?
C57 P2 C42 108.2(6) . . ?
C42 P2 Fe1 115.3(4) . . ?
C30 P1 Fe1 119.8(3) . . ?
C30 P1 C36 99.1(4) . . ?
C30 P1 C56 103.8(4) . . ?
C36 P1 Fe1 118.5(3) . . ?
C56 P1 Fe1 107.1(3) . . ?
C56 P1 C36 107.2(5) . . ?
C1 N1 Fe1 167.6(5) . . ?
C2 N2 Fe2 167.3(5) . . ?
C18 N5 Ru1 116.3(5) . . ?
C17 N5 Ru1 126.4(5) . . ?
C17 N5 C18 117.2(7) . . ?
C11 N4 Ru1 114.4(5) . . ?
C12 N4 Ru1 125.9(5) . . ?
C12 N4 C11 119.7(7) . . ?
C23 N6 Ru1 115.8(5) . . ?
C24 N6 Ru1 126.7(6) . . ?
C24 N6 C23 117.3(7) . . ?
C6 N3 Ru1 116.3(5) . . ?
C5 N3 Ru1 126.6(5) . . ?
C5 N3 C6 117.1(6) . . ?
N1 C1 Ru1 168.5(5) . . ?
N2 C2 Ru1 170.4(6) . . ?
N3 C6 C11 114.5(6) . . ?
N3 C6 C7 119.5(8) . . ?
C7 C6 C11 125.8(8) . . ?
N4 C11 C6 116.2(7) . . ?
N4 C11 C10 119.6(8) . . ?
C10 C11 C6 124.2(8) . . ?
N4 C12 C13 121.5(8) . . ?
C12 C13 C14 118.6(10) . . ?
C9 C13 C12 118.8(9) . . ?
C9 C13 C14 122.5(9) . . ?
N5 C18 C23 114.6(7) . . ?
N5 C18 C19 122.9(9) . . ?
C19 C18 C23 122.4(8) . . ?
N6 C23 C18 114.2(7) . . ?
N6 C23 C22 118.9(9) . . ?
C22 C23 C18 126.9(8) . . ?
N6 C24 C25 126.3(10) . . ?
C72 C73 P4 119.6(8) . . ?
C74 C73 P4 120.3(9) . . ?
C74 C73 C72 119.9(10) . . ?
C78 C79 P4 120.2(7) . . ?
C78 C79 C80 117.9(8) . . ?
C80 C79 P4 121.9(7) . . ?
C79 C78 C77 122.0(10) . . ?
C68 C67 C69 120.0 . . ?
C67 C68 P3 120.4(4) . . ?
C66 C68 P3 119.5(4) . . ?
C66 C68 C67 120.0 . . ?
C65 C66 C68 120.0 . . ?
C66 C65 C64 120.0 . . ?
C69 C64 C65 120.0 . . ?
C64 C69 C67 120.0 . . ?
C83 C84 Fe2 70.8(5) . . ?
C83 C84 C85 106.4(10) . . ?
C85 C84 Fe2 67.1(5) . . ?
C84 C83 Fe2 71.4(5) . . ?
C84 C83 C82 109.6(10) . . ?
C82 C83 Fe2 70.4(5) . . ?
C29 C30 P1 121.4(7) . . ?
C29 C30 C31 119.6(10) . . ?
C31 C30 P1 119.0(8) . . ?
C49 C48 P2 118.2(7) . . ?
C49 C48 C47 122.2(9) . . ?
C47 C48 P2 119.3(8) . . ?
C9 C10 C11 122.4(9) . . ?
C10 C9 C13 117.7(9) . . ?
N3 C5 C4 126.1(8) . . ?
C5 C4 C3 115.4(8) . . ?
C5 C4 C8 124.9(9) . . ?
C3 C4 C8 119.7(8) . . ?
C7 C3 C4 121.0(8) . . ?
C87 C88 P4 115.0(6) . . ?
C88 C87 P3 112.8(6) . . ?
N5 C17 C16 124.3(9) . . ?
C17 C16 C20 122.5(11) . . ?
C15 C16 C17 117.4(9) . . ?
C15 C16 C20 120.1(9) . . ?
C16 C15 C19 119.4(8) . . ?
C48 C49 C50 120.3(11) . . ?
C85 C86 Fe2 67.9(5) . . ?
C82 C86 Fe2 69.9(5) . . ?
C82 C86 C85 104.6(10) . . ?
C18 C19 C15 118.5(9) . . ?
C21 C22 C23 122.0(11) . . ?
C53 C54 Fe1 70.3(5) . . ?
C53 C54 C55 105.9(9) . . ?
C55 C54 Fe1 70.4(5) . . ?
C54 C53 Fe1 69.9(5) . . ?
C52 C53 Fe1 71.5(5) . . ?
C52 C53 C54 108.3(10) . . ?
C53 C52 Fe1 69.9(5) . . ?
C53 C52 C51 108.3(10) . . ?
C51 C52 Fe1 70.1(5) . . ?
C36 C37 C38 120.0 . . ?
C37 C36 P1 122.2(5) . . ?
C35 C36 P1 117.6(5) . . ?
C35 C36 C37 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C38 C33 C34 120.0 . . ?
C33 C38 C37 120.0 . . ?
C3 C7 C6 120.8(9) . . ?
C30 C29 C28 120.6(11) . . ?
C77 C76 C81 122.8(11) . . ?
C50 C45 C46 123.2(12) . . ?
C61 C62 C63 120.2(11) . . ?
C58 C63 C62 119.4(11) . . ?
C45 C50 C49 117.2(13) . . ?
C48 C47 C46 118.4(13) . . ?
C57 C56 P1 113.3(7) . . ?
C24 C25 C21 115.3(12) . . ?
C24 C25 C26 122.2(12) . . ?
C21 C25 C26 122.3(11) . . ?
C22 C21 C25 119.9(10) . . ?
C54 C55 Fe1 69.8(6) . . ?
C51 C55 Fe1 71.1(6) . . ?
C51 C55 C54 108.9(10) . . ?
C63 C58 C59 120.4(11) . . ?
C32 C31 C30 118.5(12) . . ?
C31 C32 C27 121.7(11) . . ?
C28 C27 C32 117.7(11) . . ?
C52 C51 Fe1 71.2(6) . . ?
C55 C51 Fe1 70.6(6) . . ?
C55 C51 C52 108.5(10) . . ?
C58 C59 C60 120.3(11) . . ?
C27 C28 C29 121.6(13) . . ?
C71 C72 C73 121.0(13) . . ?
C72 C71 C70 115.3(15) . . ?
C71 C70 C75 127.3(16) . . ?
C74 C75 C70 114.1(16) . . ?
C84 C85 Fe2 71.1(5) . . ?
C86 C85 Fe2 71.7(5) . . ?
C86 C85 C84 107.7(9) . . ?
C83 C82 Fe2 71.2(5) . . ?
C83 C82 C86 111.6(10) . . ?
C86 C82 Fe2 70.8(5) . . ?
C81 C80 C79 124.4(11) . . ?
C62 C61 P3 120.4(7) . . ?
C60 C61 P3 121.6(7) . . ?
C60 C61 C62 117.9(9) . . ?
C61 C60 C59 121.4(10) . . ?
C76 C77 C78 116.5(12) . . ?
C56 C57 P2 114.6(8) . . ?
C73 C74 C75 121.0(16) . . ?
C80 C81 C76 116.3(12) . . ?
C42 C41 C40 120.0 . . ?
C41 C42 P2 121.6(7) . . ?
C41 C42 C43 120.0 . . ?
C43 C42 P2 117.6(7) . . ?
C42 C43 C44 120.0 . . ?
C39 C44 C43 120.0 . . ?
C44 C39 C40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C47 C46 C45 118.6(14) . . ?
F10 P6 F8 167.6(15) . . ?
F10 P6 F12 85.9(13) . . ?
F10 P6 F11 99.9(14) . . ?
F10 P6 F9 92.9(12) . . ?
F8 P6 F12 84.1(12) . . ?
F8 P6 F11 87.8(11) . . ?
F8 P6 F9 78.5(11) . . ?
F12 P6 F9 82.7(12) . . ?
F11 P6 F12 91.9(12) . . ?
F11 P6 F9 165.7(12) . . ?
F7 P6 F10 79.9(12) . . ?
F7 P6 F8 107.4(14) . . ?
F7 P6 F12 158.8(14) . . ?
F7 P6 F11 106.0(14) . . ?
F7 P6 F9 82.4(11) . . ?
F2 P5 F1 91.8(7) . . ?
F2 P5 F3 85.7(7) . . ?
F5 P5 F2 95.4(7) . . ?
F5 P5 F1 88.8(6) . . ?
F5 P5 F6 87.8(7) . . ?
F5 P5 F3 175.1(7) . . ?
F1 P5 F3 86.4(7) . . ?
F4 P5 F2 173.8(9) . . ?
F4 P5 F5 90.5(8) . . ?
F4 P5 F1 90.3(8) . . ?
F4 P5 F6 96.6(8) . . ?
F4 P5 F3 88.6(8) . . ?
F6 P5 F2 81.7(7) . . ?
F6 P5 F1 172.3(8) . . ?
F6 P5 F3 97.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N5 C18 C23 9.0(8) . . . . ?
Ru1 N5 C18 C19 -174.9(7) . . . . ?
Ru1 N5 C17 C16 176.2(6) . . . . ?
Ru1 N4 C11 C6 -0.2(8) . . . . ?
Ru1 N4 C11 C10 -178.2(7) . . . . ?
Ru1 N4 C12 C13 176.0(7) . . . . ?
Ru1 N6 C23 C18 -0.5(9) . . . . ?
Ru1 N6 C23 C22 -179.6(7) . . . . ?
Ru1 N6 C24 C25 173.6(9) . . . . ?
Ru1 N3 C6 C11 5.4(8) . . . . ?
Ru1 N3 C6 C7 -178.1(6) . . . . ?
Ru1 N3 C5 C4 178.3(6) . . . . ?
Fe1 P2 C48 C49 -12.9(8) . . . . ?
Fe1 P2 C48 C47 172.8(6) . . . . ?
Fe1 P2 C57 C56 8.7(13) . . . . ?
Fe1 P2 C42 C41 -77.3(7) . . . . ?
Fe1 P2 C42 C43 92.5(7) . . . . ?
Fe1 P1 C30 C29 9.6(10) . . . . ?
Fe1 P1 C30 C31 -170.9(7) . . . . ?
Fe1 P1 C36 C37 95.0(5) . . . . ?
Fe1 P1 C36 C35 -79.2(5) . . . . ?
Fe1 P1 C56 C57 -31.7(11) . . . . ?
Fe1 N1 C1 Ru1 11(5) . . . . ?
Fe1 C54 C53 C52 -61.4(7) . . . . ?
Fe1 C54 C55 C51 60.6(7) . . . . ?
Fe1 C53 C52 C51 -59.8(7) . . . . ?
Fe1 C52 C51 C55 -61.0(6) . . . . ?
Fe1 C55 C51 C52 61.4(7) . . . . ?
Fe2 P4 C73 C72 -116.8(8) . . . . ?
Fe2 P4 C73 C74 68.7(11) . . . . ?
Fe2 P4 C79 C78 173.2(6) . . . . ?
Fe2 P4 C79 C80 -8.3(8) . . . . ?
Fe2 P4 C88 C87 27.3(11) . . . . ?
Fe2 P3 C68 C67 99.9(4) . . . . ?
Fe2 P3 C68 C66 -75.8(5) . . . . ?
Fe2 P3 C87 C88 -22.1(10) . . . . ?
Fe2 P3 C61 C62 -177.8(7) . . . . ?
Fe2 P3 C61 C60 -1.4(9) . . . . ?
Fe2 C84 C83 C82 -60.3(6) . . . . ?
Fe2 C84 C85 C86 62.8(6) . . . . ?
Fe2 C83 C82 C86 -59.4(6) . . . . ?
Fe2 C86 C85 C84 -62.4(6) . . . . ?
Fe2 C86 C82 C83 59.6(6) . . . . ?
P4 C73 C72 C71 177.6(10) . . . . ?
P4 C73 C74 C75 -171.7(13) . . . . ?
P4 C79 C78 C77 174.7(8) . . . . ?
P4 C79 C80 C81 -177.8(9) . . . . ?
P4 C88 C87 P3 -3.4(13) . . . . ?
P3 C68 C66 C65 175.7(5) . . . . ?
P3 C61 C60 C59 176.1(10) . . . . ?
P2 C48 C49 C50 -173.9(8) . . . . ?
P2 C48 C47 C46 174.3(8) . . . . ?
P2 C42 C43 C44 -170.0(8) . . . . ?
P1 C30 C29 C28 176.9(10) . . . . ?
P1 C30 C31 C32 -175.9(8) . . . . ?
P1 C36 C35 C34 174.3(6) . . . . ?
P1 C56 C57 P2 14.6(14) . . . . ?
N5 C18 C23 N6 -5.6(10) . . . . ?
N5 C18 C23 C22 173.4(9) . . . . ?
N5 C18 C19 C15 -0.8(13) . . . . ?
N5 C17 C16 C15 -2.2(13) . . . . ?
N5 C17 C16 C20 177.3(8) . . . . ?
N4 C11 C10 C9 -2.1(16) . . . . ?
N4 C12 C13 C9 5.5(15) . . . . ?
N4 C12 C13 C14 -177.2(9) . . . . ?
N6 C23 C22 C21 4.7(16) . . . . ?
N6 C24 C25 C21 6.0(19) . . . . ?
N6 C24 C25 C26 -178.5(13) . . . . ?
N3 C6 C11 N4 -3.4(10) . . . . ?
N3 C6 C11 C10 174.5(8) . . . . ?
N3 C6 C7 C3 1.1(13) . . . . ?
N3 C5 C4 C3 -1.7(12) . . . . ?
N3 C5 C4 C8 175.3(9) . . . . ?
C6 N3 C5 C4 -0.7(11) . . . . ?
C6 C11 C10 C9 -179.9(10) . . . . ?
C11 N4 C12 C13 -1.0(13) . . . . ?
C11 C6 C7 C3 177.1(8) . . . . ?
C11 C10 C9 C13 6.5(19) . . . . ?
C12 N4 C11 C6 177.1(7) . . . . ?
C12 N4 C11 C10 -0.9(12) . . . . ?
C12 C13 C9 C10 -8.1(17) . . . . ?
C18 N5 C17 C16 -1.2(11) . . . . ?
C18 C23 C22 C21 -174.2(11) . . . . ?
C23 N6 C24 C25 -2.0(15) . . . . ?
C23 C18 C19 C15 174.9(8) . . . . ?
C23 C22 C21 C25 0(2) . . . . ?
C24 N6 C23 C18 175.6(7) . . . . ?
C24 N6 C23 C22 -3.5(12) . . . . ?
C24 C25 C21 C22 -5(2) . . . . ?
C73 P4 C79 C78 -54.9(8) . . . . ?
C73 P4 C79 C80 123.6(8) . . . . ?
C73 P4 C88 C87 -101.6(10) . . . . ?
C73 C72 C71 C70 -2(2) . . . . ?
C79 P4 C73 C72 110.3(9) . . . . ?
C79 P4 C73 C74 -64.1(11) . . . . ?
C79 P4 C88 C87 154.5(10) . . . . ?
C79 C78 C77 C76 2.4(16) . . . . ?
C79 C80 C81 C76 3.7(17) . . . . ?
C78 C79 C80 C81 0.8(15) . . . . ?
C67 C68 C66 C65 0.0 . . . . ?
C68 P3 C87 C88 106.4(9) . . . . ?
C68 P3 C61 C62 50.1(8) . . . . ?
C68 P3 C61 C60 -133.4(8) . . . . ?
C68 C67 C69 C64 0.0 . . . . ?
C68 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 C69 0.0 . . . . ?
C65 C64 C69 C67 0.0 . . . . ?
C69 C67 C68 P3 -175.6(5) . . . . ?
C69 C67 C68 C66 0.0 . . . . ?
C84 C83 C82 Fe2 60.9(6) . . . . ?
C84 C83 C82 C86 1.5(10) . . . . ?
C83 C84 C85 Fe2 -60.2(6) . . . . ?
C83 C84 C85 C86 2.7(9) . . . . ?
C30 P1 C36 C37 -133.9(5) . . . . ?
C30 P1 C36 C35 51.9(5) . . . . ?
C30 P1 C56 C57 -159.3(10) . . . . ?
C30 C29 C28 C27 -2(2) . . . . ?
C30 C31 C32 C27 -0.5(18) . . . . ?
C48 P2 C57 C56 138.6(11) . . . . ?
C48 P2 C42 C41 152.9(7) . . . . ?
C48 P2 C42 C43 -37.2(8) . . . . ?
C48 C49 C50 C45 1.3(16) . . . . ?
C48 C47 C46 C45 -2.1(17) . . . . ?
C5 N3 C6 C11 -175.4(6) . . . . ?
C5 N3 C6 C7 1.0(10) . . . . ?
C5 C4 C3 C7 3.8(13) . . . . ?
C4 C3 C7 C6 -3.7(14) . . . . ?
C14 C13 C9 C10 174.8(11) . . . . ?
C88 P4 C73 C72 4.5(10) . . . . ?
C88 P4 C73 C74 -169.9(11) . . . . ?
C88 P4 C79 C78 55.9(9) . . . . ?
C88 P4 C79 C80 -125.5(8) . . . . ?
C87 P3 C68 C67 -21.4(5) . . . . ?
C87 P3 C68 C66 163.0(5) . . . . ?
C87 P3 C61 C62 -58.0(8) . . . . ?
C87 P3 C61 C60 118.4(9) . . . . ?
C17 N5 C18 C23 -173.3(7) . . . . ?
C17 N5 C18 C19 2.7(11) . . . . ?
C17 C16 C15 C19 4.1(14) . . . . ?
C16 C15 C19 C18 -2.8(14) . . . . ?
C49 C48 C47 C46 0.3(15) . . . . ?
C19 C18 C23 N6 178.4(8) . . . . ?
C19 C18 C23 C22 -2.6(14) . . . . ?
C54 C53 C52 Fe1 60.4(6) . . . . ?
C54 C53 C52 C51 0.6(11) . . . . ?
C54 C55 C51 Fe1 -59.8(7) . . . . ?
C54 C55 C51 C52 1.6(11) . . . . ?
C53 C54 C55 Fe1 -61.7(6) . . . . ?
C53 C54 C55 C51 -1.2(11) . . . . ?
C53 C52 C51 Fe1 59.7(7) . . . . ?
C53 C52 C51 C55 -1.3(11) . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C36 P1 C30 C29 -120.7(9) . . . . ?
C36 P1 C30 C31 58.8(8) . . . . ?
C36 P1 C56 C57 96.4(10) . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C38 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C38 C37 C36 P1 -174.1(6) . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C7 C6 C11 N4 -179.6(8) . . . . ?
C7 C6 C11 C10 -1.7(14) . . . . ?
C8 C4 C3 C7 -173.3(10) . . . . ?
C29 C30 C31 C32 3.6(16) . . . . ?
C62 C63 C58 C59 1(2) . . . . ?
C62 C61 C60 C59 -7.4(17) . . . . ?
C63 C62 C61 P3 -175.9(10) . . . . ?
C63 C62 C61 C60 7.5(16) . . . . ?
C63 C58 C59 C60 -1(2) . . . . ?
C50 C45 C46 C47 3.7(19) . . . . ?
C47 C48 C49 C50 0.1(14) . . . . ?
C56 P1 C30 C29 128.9(9) . . . . ?
C56 P1 C30 C31 -51.6(9) . . . . ?
C56 P1 C36 C37 -26.2(6) . . . . ?
C56 P1 C36 C35 159.6(5) . . . . ?
C55 C54 C53 Fe1 61.8(6) . . . . ?
C55 C54 C53 C52 0.3(11) . . . . ?
C58 C59 C60 C61 4(2) . . . . ?
C31 C30 C29 C28 -2.6(17) . . . . ?
C31 C32 C27 C28 -4(2) . . . . ?
C32 C27 C28 C29 5(2) . . . . ?
C20 C16 C15 C19 -175.5(9) . . . . ?
C72 C73 C74 C75 14(2) . . . . ?
C72 C71 C70 C75 8(3) . . . . ?
C71 C70 C75 C74 -2(3) . . . . ?
C70 C75 C74 C73 -9(3) . . . . ?
C85 C84 C83 Fe2 57.8(6) . . . . ?
C85 C84 C83 C82 -2.5(10) . . . . ?
C85 C86 C82 Fe2 -59.3(6) . . . . ?
C85 C86 C82 C83 0.3(10) . . . . ?
C82 C86 C85 Fe2 60.7(6) . . . . ?
C82 C86 C85 C84 -1.8(9) . . . . ?
C26 C25 C21 C22 180.0(14) . . . . ?
C80 C79 C78 C77 -3.9(14) . . . . ?
C61 P3 C68 C67 -127.9(5) . . . . ?
C61 P3 C68 C66 56.5(5) . . . . ?
C61 P3 C87 C88 -149.7(9) . . . . ?
C61 C62 C63 C58 -5(2) . . . . ?
C77 C76 C81 C80 -5.2(18) . . . . ?
C57 P2 C48 C49 -135.5(8) . . . . ?
C57 P2 C48 C47 50.3(9) . . . . ?
C57 P2 C42 C41 45.0(8) . . . . ?
C57 P2 C42 C43 -145.1(8) . . . . ?
C74 C73 C72 C71 -8.0(19) . . . . ?
C81 C76 C77 C78 2.3(18) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 P2 C48 C49 113.2(8) . . . . ?
C42 P2 C48 C47 -61.0(8) . . . . ?
C42 P2 C57 C56 -117.5(11) . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C43 C44 C39 C40 0.0 . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C40 C41 C42 P2 169.6(9) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C46 C45 C50 C49 -3.2(19) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 0.000 0.000 669 250 ' '
2 0.130 0.500 0.500 919 317 ' '
3 0.352 0.615 0.717 6 0 ' '
4 0.648 0.385 0.283 6 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2168440'
loop_
_audit_author_name
_audit_author_address
'Xu Qingdou'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Science
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H82 Fe2 N6 P4 Ru, 2(F6 P)'
_chemical_formula_sum            'C88 H82 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         1850.18
_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                   36.990(6)
_cell_length_b                   13.550(2)
_cell_length_c                   18.366(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.345(2)
_cell_angle_gamma                90
_cell_volume                     9203(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.5452
_cell_measurement_theta_min      1.9400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9181
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.281
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67530
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.090
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9685
_reflns_number_total             10364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         10364
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²+7.8429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4.a Secondary CH2 refined with riding coordinates:
 C44(H44a,H44b), C43(H43a,H43b)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C40(H40), C34(H34), C24(H24), C28(H28), C22(H22), C36(H36),
 C41(H41), C39(H39), C38(H38), C21(H21), C18(H18), C30(H30), C8(H8), C25(H25),
 C42(H42), C33(H33), C16(H16), C32(H32), C37(H37), C27(H27), C15(H15), C6(H6),
 C4(H4), C2(H2), C14(H14), C26(H26), C19(H19), C20(H20), C31(H31)
4.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C7(H7a,H7b,H7c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.2500 0.2500 0.0000 0.03842(9) Uani 1 2 d S T P . .
Fe1 Fe 0.13651(2) 0.29861(2) 0.15380(2) 0.04260(10) Uani 1 1 d . . . . .
P2 P 0.09916(2) 0.25404(4) 0.06520(3) 0.04726(15) Uani 1 1 d . . . . .
P1 P 0.14130(2) 0.13949(5) 0.17732(3) 0.04987(14) Uani 1 1 d . . . . .
N1 N 0.17906(5) 0.28139(15) 0.09462(10) 0.0457(4) Uani 1 1 d . . . . .
C1 C 0.20479(6) 0.26960(17) 0.06241(11) 0.0431(4) Uani 1 1 d . . . . .
N3 N 0.28512(5) 0.28577(16) 0.08622(10) 0.0464(4) Uani 1 1 d . . . . .
C10 C 0.30242(6) 0.37307(19) 0.07760(13) 0.0520(5) Uani 1 1 d . . . . .
C23 C 0.10932(7) 0.0774(2) 0.23808(15) 0.0612(6) Uani 1 1 d . . . . .
C35 C 0.10268(7) 0.3119(2) -0.02453(14) 0.0568(6) Uani 1 1 d . . . . .
C17 C 0.18428(8) 0.0922(2) 0.21580(15) 0.0639(7) Uani 1 1 d . . . . .
C9 C 0.33233(8) 0.3975(3) 0.12145(17) 0.0720(8) Uani 1 1 d . . . . .
H9 H 0.3450 0.4556 0.1133 0.086 Uiso 1 1 calc R . . . .
C11 C 0.29441(8) 0.2287(2) 0.14383(13) 0.0603(6) Uani 1 1 d . . . . .
H11 H 0.2811 0.1717 0.1521 0.072 Uiso 1 1 calc R . . . .
C40 C 0.14414(9) 0.4514(2) 0.16696(16) 0.0657(7) Uani 1 1 d . . . . .
H40 H 0.1555 0.4925 0.1340 0.079 Uiso 1 1 calc R . . . .
C29 C 0.05101(7) 0.2740(3) 0.08239(16) 0.0651(7) Uani 1 1 d . . . . .
C12 C 0.32308(10) 0.2511(3) 0.19160(17) 0.0750(9) Uani 1 1 d . . . . .
C44 C 0.10274(9) 0.1189(2) 0.04779(15) 0.0679(7) Uani 1 1 d . . . . .
H44A H 0.0809 0.0862 0.0634 0.081 Uiso 1 1 calc R . . . .
H44B H 0.1052 0.1073 -0.0040 0.081 Uiso 1 1 calc R . . . .
C43 C 0.13536(9) 0.07654(19) 0.08899(14) 0.0627(6) Uani 1 1 d . . . . .
H43A H 0.1569 0.0852 0.0605 0.075 Uiso 1 1 calc R . . . .
H43B H 0.1319 0.0064 0.0968 0.075 Uiso 1 1 calc R . . . .
C34 C 0.08375(10) 0.2734(3) -0.08396(17) 0.0766(9) Uani 1 1 d . . . . .
H34 H 0.0719 0.2131 -0.0800 0.092 Uiso 1 1 calc R . . . .
C24 C 0.08711(11) 0.0014(3) 0.2149(2) 0.0909(10) Uani 1 1 d . . . . .
H24 H 0.0883 -0.0210 0.1672 0.109 Uiso 1 1 calc R . . . .
C28 C 0.03330(10) 0.2146(3) 0.1320(2) 0.0856(10) Uani 1 1 d . . . . .
H28 H 0.0457 0.1627 0.1545 0.103 Uiso 1 1 calc R . . . .
C22 C 0.10818(9) 0.1076(2) 0.31044(17) 0.0739(8) Uani 1 1 d . . . . .
H22 H 0.1235 0.1574 0.3276 0.089 Uiso 1 1 calc R . . . .
C36 C 0.12111(9) 0.4004(2) -0.03155(17) 0.0711(7) Uani 1 1 d . . . . .
H36 H 0.1347 0.4258 0.0074 0.085 Uiso 1 1 calc R . . . .
C41 C 0.10734(9) 0.4291(2) 0.16755(19) 0.0752(8) Uani 1 1 d . . . . .
H41 H 0.0898 0.4534 0.1352 0.090 Uiso 1 1 calc R . . . .
C39 C 0.16112(8) 0.4004(2) 0.22524(14) 0.0599(6) Uani 1 1 d . . . . .
H39 H 0.1857 0.4017 0.2372 0.072 Uiso 1 1 calc R . . . .
C38 C 0.13463(9) 0.3474(2) 0.26216(15) 0.0649(7) Uani 1 1 d . . . . .
H38 H 0.1385 0.3086 0.3034 0.078 Uiso 1 1 calc R . . . .
C21 C 0.08374(12) 0.0625(3) 0.3573(2) 0.0981(13) Uani 1 1 d . U . . .
H21 H 0.0829 0.0829 0.4056 0.118 Uiso 1 1 calc R . . . .
C18 C 0.19597(10) -0.0037(3) 0.2038(2) 0.0869(10) Uani 1 1 d . . . . .
H18 H 0.1834 -0.0444 0.1712 0.104 Uiso 1 1 calc R . . . .
C30 C 0.03200(10) 0.3512(4) 0.0518(2) 0.0984(12) Uani 1 1 d . . . . .
H30 H 0.0434 0.3935 0.0197 0.118 Uiso 1 1 calc R . . . .
C8 C 0.34292(9) 0.3350(3) 0.17695(19) 0.0846(10) Uani 1 1 d . . . . .
H8 H 0.3636 0.3493 0.2048 0.102 Uiso 1 1 calc R . . . .
C25 C 0.06289(13) -0.0424(4) 0.2624(3) 0.1181(17) Uani 1 1 d . . . . .
H25 H 0.0478 -0.0931 0.2462 0.142 Uiso 1 1 calc R . . . .
C42 C 0.10126(8) 0.3630(3) 0.22589(18) 0.0744(9) Uani 1 1 d . . . . .
H42 H 0.0792 0.3351 0.2379 0.089 Uiso 1 1 calc R . . . .
C33 C 0.08232(12) 0.3252(4) -0.15004(19) 0.0951(11) Uani 1 1 d . . . . .
H33 H 0.0694 0.2997 -0.1898 0.114 Uiso 1 1 calc R . . . .
C16 C 0.20443(11) 0.1509(3) 0.2627(2) 0.0943(12) Uani 1 1 d . . . . .
H16 H 0.1979 0.2165 0.2694 0.113 Uiso 1 1 calc R . . . .
C13 C 0.33085(14) 0.1850(4) 0.2560(2) 0.1092(15) Uani 1 1 d . . . . .
H13A H 0.3143 0.1997 0.2939 0.164 Uiso 1 1 calc GR . . . .
H13B H 0.3552 0.1959 0.2736 0.164 Uiso 1 1 calc GR . . . .
H13C H 0.3281 0.1174 0.2415 0.164 Uiso 1 1 calc GR . . . .
C32 C 0.10005(12) 0.4134(4) -0.1558(2) 0.0986(12) Uani 1 1 d . . . . .
H32 H 0.0991 0.4479 -0.1996 0.118 Uiso 1 1 calc R . . . .
C37 C 0.11903(12) 0.4509(3) -0.0978(2) 0.0928(11) Uani 1 1 d . . . . .
H37 H 0.1308 0.5112 -0.1023 0.111 Uiso 1 1 calc R . . . .
C27 C -0.00277(12) 0.2320(5) 0.1483(3) 0.1176(19) Uani 1 1 d . . . . .
H27 H -0.0142 0.1923 0.1821 0.141 Uiso 1 1 calc R . . . .
C15 C 0.23424(12) 0.1134(5) 0.2997(3) 0.1150(17) Uani 1 1 d . . . . .
H15 H 0.2468 0.1533 0.3328 0.138 Uiso 1 1 calc R . . . .
C5 C 0.28458(6) 0.44107(18) 0.02655(13) 0.0500(5) Uani 1 1 d . . . . .
C6 C 0.29359(8) 0.5401(2) 0.01857(16) 0.0645(7) Uani 1 1 d . . . . .
H6 H 0.3145 0.5650 0.0408 0.077 Uiso 1 1 calc R . . . .
C4 C 0.23279(7) 0.46477(19) -0.04498(13) 0.0542(5) Uani 1 1 d . . . . .
H4 H 0.2117 0.4392 -0.0660 0.065 Uiso 1 1 calc R . . . .
C2 C 0.27150(9) 0.6010(2) -0.02221(17) 0.0698(7) Uani 1 1 d . . . . .
H2 H 0.2779 0.6667 -0.0290 0.084 Uiso 1 1 calc R . . . .
C3 C 0.23965(9) 0.5651(2) -0.05329(15) 0.0643(6) Uani 1 1 d . . . . .
C7 C 0.21355(12) 0.6292(3) -0.0951(2) 0.0935(11) Uani 1 1 d . . . . .
H7A H 0.2008 0.5902 -0.1310 0.140 Uiso 1 1 calc GR . . . .
H7B H 0.2265 0.6809 -0.1188 0.140 Uiso 1 1 calc GR . . . .
H7C H 0.1966 0.6575 -0.0622 0.140 Uiso 1 1 calc GR . . . .
C14 C 0.24540(12) 0.0206(5) 0.2889(3) 0.1145(18) Uani 1 1 d . . . . .
H14 H 0.2658 -0.0034 0.3137 0.137 Uiso 1 1 calc R . . . .
C26 C -0.02142(11) 0.3067(6) 0.1150(3) 0.135(2) Uani 1 1 d . . . . .
H26 H -0.0458 0.3162 0.1243 0.162 Uiso 1 1 calc R . . . .
C19 C 0.22666(13) -0.0385(4) 0.2411(3) 0.1132(17) Uani 1 1 d . . . . .
H19 H 0.2344 -0.1029 0.2334 0.136 Uiso 1 1 calc R . . . .
C20 C 0.06164(12) -0.0095(4) 0.3338(3) 0.1128(16) Uani 1 1 d . U . . .
H20 H 0.0453 -0.0377 0.3655 0.135 Uiso 1 1 calc R . . . .
C31 C -0.00429(13) 0.3673(6) 0.0683(3) 0.151(3) Uani 1 1 d . . . . .
H31 H -0.0167 0.4199 0.0470 0.181 Uiso 1 1 calc R . . . .
P3 P 0.12788(4) 0.74008(9) 0.03067(7) 0.1005(4) Uani 1 1 d . . . . .
N2 N 0.25491(5) 0.40269(15) -0.00829(9) 0.0446(4) Uani 1 1 d . . . . .
F5 F 0.14968(12) 0.7738(3) -0.0405(2) 0.1489(13) Uani 1 1 d . . . . .
F3 F 0.11099(13) 0.7061(5) 0.1023(3) 0.221(3) Uani 1 1 d . U . . .
F1 F 0.15994(17) 0.7859(6) 0.0749(3) 0.256(3) Uani 1 1 d . U . . .
F6 F 0.09764(16) 0.7031(5) -0.0156(3) 0.231(3) Uani 1 1 d . U . . .
F4 F 0.15068(18) 0.6468(4) 0.0365(4) 0.250(3) Uani 1 1 d . U . . .
F2 F 0.1099(2) 0.8449(4) 0.0297(4) 0.254(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.067(2) . ?
Ru1 C1 2.067(2) 7 ?
Ru1 N3 2.0819(18) 7 ?
Ru1 N3 2.0819(18) . ?
Ru1 N2 2.083(2) . ?
Ru1 N2 2.083(2) 7 ?
Fe1 P2 2.1946(7) . ?
Fe1 P1 2.2053(7) . ?
Fe1 N1 1.9478(19) . ?
Fe1 C40 2.102(3) . ?
Fe1 C41 2.090(3) . ?
Fe1 C39 2.097(2) . ?
Fe1 C38 2.100(3) . ?
Fe1 C42 2.072(3) . ?
P2 C35 1.832(3) . ?
P2 C29 1.836(3) . ?
P2 C44 1.864(3) . ?
P1 C23 1.848(3) . ?
P1 C17 1.840(3) . ?
P1 C43 1.842(3) . ?
N1 C1 1.144(3) . ?
N3 C10 1.356(3) . ?
N3 C11 1.349(3) . ?
C10 C9 1.393(3) . ?
C10 C5 1.461(4) . ?
C23 C24 1.378(5) . ?
C23 C22 1.392(4) . ?
C35 C34 1.385(4) . ?
C35 C36 1.387(4) . ?
C17 C18 1.389(5) . ?
C17 C16 1.379(5) . ?
C9 C8 1.375(5) . ?
C11 C12 1.394(4) . ?
C40 C41 1.394(5) . ?
C40 C39 1.409(4) . ?
C29 C28 1.390(5) . ?
C29 C30 1.374(5) . ?
C12 C8 1.383(6) . ?
C12 C13 1.505(5) . ?
C44 C43 1.521(4) . ?
C34 C33 1.402(5) . ?
C24 C25 1.396(5) . ?
C28 C27 1.395(6) . ?
C22 C21 1.403(4) . ?
C36 C37 1.396(4) . ?
C41 C42 1.419(5) . ?
C39 C38 1.403(4) . ?
C38 C42 1.405(5) . ?
C21 C20 1.338(7) . ?
C18 C19 1.395(6) . ?
C30 C31 1.400(6) . ?
C25 C20 1.387(8) . ?
C33 C32 1.369(6) . ?
C16 C15 1.379(5) . ?
C32 C37 1.361(6) . ?
C27 C26 1.362(9) . ?
C15 C14 1.341(8) . ?
C5 C6 1.392(4) . ?
C5 N2 1.360(3) . ?
C6 C2 1.371(5) . ?
C4 C3 1.391(4) . ?
C4 N2 1.344(3) . ?
C2 C3 1.386(4) . ?
C3 C7 1.497(5) . ?
C14 C19 1.365(8) . ?
C26 C31 1.356(9) . ?
P3 F5 1.617(4) . ?
P3 F3 1.539(4) . ?
P3 F1 1.552(5) . ?
P3 F6 1.477(4) . ?
P3 F4 1.522(5) . ?
P3 F2 1.568(6) . ?

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 180.00(12) . 7 ?
C1 Ru1 N3 92.68(8) 7 7 ?
C1 Ru1 N3 87.32(8) . 7 ?
C1 Ru1 N3 87.32(8) 7 . ?
C1 Ru1 N3 92.68(8) . . ?
C1 Ru1 N2 90.80(8) . 7 ?
C1 Ru1 N2 89.20(8) 7 7 ?
C1 Ru1 N2 89.20(8) . . ?
C1 Ru1 N2 90.80(8) 7 . ?
N3 Ru1 N3 180.00(8) . 7 ?
N3 Ru1 N2 76.72(8) 7 7 ?
N3 Ru1 N2 103.28(8) . 7 ?
N3 Ru1 N2 103.28(8) 7 . ?
N3 Ru1 N2 76.72(8) . . ?
N2 Ru1 N2 180.0 7 . ?
P2 Fe1 P1 85.56(3) . . ?
N1 Fe1 P2 93.22(6) . . ?
N1 Fe1 P1 85.98(6) . . ?
N1 Fe1 C40 94.25(11) . . ?
N1 Fe1 C41 126.52(13) . . ?
N1 Fe1 C39 94.78(10) . . ?
N1 Fe1 C38 127.72(10) . . ?
N1 Fe1 C42 159.35(11) . . ?
C40 Fe1 P2 115.89(9) . . ?
C40 Fe1 P1 158.46(9) . . ?
C41 Fe1 P2 90.26(9) . . ?
C41 Fe1 P1 147.46(11) . . ?
C41 Fe1 C40 38.86(13) . . ?
C41 Fe1 C39 65.52(12) . . ?
C41 Fe1 C38 65.84(13) . . ?
C39 Fe1 P2 154.36(9) . . ?
C39 Fe1 P1 119.27(8) . . ?
C39 Fe1 C40 39.21(11) . . ?
C39 Fe1 C38 39.06(11) . . ?
C38 Fe1 P2 139.05(9) . . ?
C38 Fe1 P1 97.25(9) . . ?
C38 Fe1 C40 65.71(12) . . ?
C42 Fe1 P2 101.24(9) . . ?
C42 Fe1 P1 109.59(11) . . ?
C42 Fe1 C40 66.23(13) . . ?
C42 Fe1 C41 39.86(15) . . ?
C42 Fe1 C39 66.04(11) . . ?
C42 Fe1 C38 39.35(13) . . ?
C35 P2 Fe1 119.50(9) . . ?
C35 P2 C29 100.47(13) . . ?
C35 P2 C44 105.01(13) . . ?
C29 P2 Fe1 115.36(10) . . ?
C29 P2 C44 104.31(15) . . ?
C44 P2 Fe1 110.58(10) . . ?
C23 P1 Fe1 120.90(9) . . ?
C17 P1 Fe1 118.72(11) . . ?
C17 P1 C23 99.75(12) . . ?
C17 P1 C43 105.15(14) . . ?
C43 P1 Fe1 105.84(9) . . ?
C43 P1 C23 104.85(14) . . ?
C1 N1 Fe1 177.1(2) . . ?
N1 C1 Ru1 177.4(2) . . ?
C10 N3 Ru1 113.70(15) . . ?
C11 N3 Ru1 127.31(18) . . ?
C11 N3 C10 118.7(2) . . ?
N3 C10 C9 120.7(3) . . ?
N3 C10 C5 114.71(19) . . ?
C9 C10 C5 124.2(3) . . ?
C24 C23 P1 122.6(2) . . ?
C24 C23 C22 118.9(3) . . ?
C22 C23 P1 118.5(2) . . ?
C34 C35 P2 120.2(2) . . ?
C34 C35 C36 119.5(3) . . ?
C36 C35 P2 119.9(2) . . ?
C18 C17 P1 122.3(3) . . ?
C16 C17 P1 119.3(2) . . ?
C16 C17 C18 118.3(3) . . ?
C8 C9 C10 119.4(3) . . ?
N3 C11 C12 123.0(3) . . ?
C41 C40 Fe1 70.09(17) . . ?
C41 C40 C39 107.8(3) . . ?
C39 C40 Fe1 70.20(15) . . ?
C28 C29 P2 120.1(3) . . ?
C30 C29 P2 122.1(3) . . ?
C30 C29 C28 117.7(3) . . ?
C11 C12 C13 119.5(4) . . ?
C8 C12 C11 117.1(3) . . ?
C8 C12 C13 123.3(3) . . ?
C43 C44 P2 110.13(18) . . ?
C44 C43 P1 109.89(19) . . ?
C35 C34 C33 120.1(3) . . ?
C23 C24 C25 120.8(4) . . ?
C29 C28 C27 120.8(5) . . ?
C23 C22 C21 119.4(4) . . ?
C35 C36 C37 119.2(3) . . ?
C40 C41 Fe1 71.05(17) . . ?
C40 C41 C42 108.3(3) . . ?
C42 C41 Fe1 69.41(17) . . ?
C40 C39 Fe1 70.59(14) . . ?
C38 C39 Fe1 70.57(15) . . ?
C38 C39 C40 108.3(3) . . ?
C39 C38 Fe1 70.37(14) . . ?
C39 C38 C42 108.0(3) . . ?
C42 C38 Fe1 69.28(15) . . ?
C20 C21 C22 121.1(4) . . ?
C17 C18 C19 119.4(4) . . ?
C29 C30 C31 121.0(5) . . ?
C9 C8 C12 120.5(3) . . ?
C20 C25 C24 119.3(4) . . ?
C41 C42 Fe1 70.73(16) . . ?
C38 C42 Fe1 71.37(15) . . ?
C38 C42 C41 107.5(3) . . ?
C32 C33 C34 119.7(3) . . ?
C15 C16 C17 120.7(4) . . ?
C37 C32 C33 120.3(3) . . ?
C32 C37 C36 121.1(3) . . ?
C26 C27 C28 120.4(4) . . ?
C14 C15 C16 121.2(5) . . ?
C6 C5 C10 124.8(2) . . ?
N2 C5 C10 114.1(2) . . ?
N2 C5 C6 120.8(3) . . ?
C2 C6 C5 119.8(3) . . ?
N2 C4 C3 123.8(2) . . ?
C6 C2 C3 120.2(3) . . ?
C4 C3 C7 120.4(3) . . ?
C2 C3 C4 117.0(3) . . ?
C2 C3 C7 122.6(3) . . ?
C15 C14 C19 119.5(4) . . ?
C31 C26 C27 119.7(4) . . ?
C14 C19 C18 120.8(4) . . ?
C21 C20 C25 120.4(3) . . ?
C26 C31 C30 120.5(6) . . ?
F3 P3 F5 174.0(2) . . ?
F3 P3 F1 89.6(3) . . ?
F3 P3 F2 95.7(4) . . ?
F1 P3 F5 85.4(3) . . ?
F1 P3 F2 87.9(5) . . ?
F6 P3 F5 90.9(3) . . ?
F6 P3 F3 94.2(3) . . ?
F6 P3 F1 175.4(3) . . ?
F6 P3 F4 99.8(4) . . ?
F6 P3 F2 89.1(4) . . ?
F4 P3 F5 90.3(3) . . ?
F4 P3 F3 85.8(3) . . ?
F4 P3 F1 83.1(4) . . ?
F4 P3 F2 170.9(4) . . ?
F2 P3 F5 87.4(3) . . ?
C5 N2 Ru1 114.59(16) . . ?
C4 N2 Ru1 127.25(15) . . ?
C4 N2 C5 118.1(2) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.004 634 179 ' '
2 0.500 0.500 0.249 634 179 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sqd_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2168441'
loop_
_audit_author_name
_audit_author_address
'Xu Qingdou'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Science
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H82 Fe2 N6 P4 Ru, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C92 H88 F24 Fe2 N8 P8 Ru'
_chemical_formula_weight         2222.23
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.555(3)
_cell_length_b                   16.261(3)
_cell_length_c                   24.871(5)
_cell_angle_alpha                73.893(6)
_cell_angle_beta                 85.450(7)
_cell_angle_gamma                87.854(8)
_cell_volume                     5636.7(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.4568
_cell_measurement_theta_min      1.8419
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            87619
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.347
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21229
_reflns_number_total             25780
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1258
_refine_ls_number_reflns         25780
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.064
_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)+(0.0922P)²+2.7583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 P8, F27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C64, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: F26(0.75) F20(0.75) F24(0.75) F22(0.75) F21(0.25) F23(0.25)
 F27(0.25) F25(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C88(H88a,H88b), C87(H87a,H87b), C56(H56a,H56b), C57(H57a,H57b)
5.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C83(H83), C54(H54), C53(H53), C82(H82), C55(H55), C86(H86),
 C75(H75), C85(H85), C74(H74), C66(H66), C84(H84), C65(H65), C51(H51), C69(H69),
  C64(H64), C17(H17), C80(H80), C5(H5), C68(H68), C40(H40), C15(H15), C60(H60),
 C62(H62), C41(H41), C70(H70), C10(H10), C72(H72), C81(H81), C24(H24), C59(H59),
  C12(H12), C43(H43), C39(H39), C37(H37), C35(H35), C7(H7), C29(H29), C3(H3),
 C50(H50), C9(H9), C31(H31), C19(H19), C27(H27), C34(H34), C44(H44), C47(H47),
 C28(H28), C45(H45), C22(H22), C78(H78), C32(H32), C58(H58), C71(H71), C63(H63),
  C76(H76), C33(H33), C77(H77), C21(H21), C49(H49), C46(H46), C38(H38)
5.c Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C8(H8a,H8b,H8c), C14(H14a,H14b,H14c), C26(H26a,H26b,
 H26c), C89(H89a,H89b,H89c), C91(H91a,H91b,H91c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.33689(2) 0.47933(2) 0.77470(2) 0.04875(8) Uani 1 1 d . . . . .
Fe2 Fe 0.08705(3) 0.35689(3) 0.92632(2) 0.04509(10) Uani 1 1 d . . . . .
Fe1 Fe 0.54512(3) 0.59689(3) 0.60171(2) 0.04840(11) Uani 1 1 d . . . . .
P4 P 0.03569(6) 0.28800(5) 0.86658(3) 0.05036(17) Uani 1 1 d . . . . .
P3 P 0.15216(5) 0.22715(5) 0.96510(3) 0.05019(17) Uani 1 1 d . . . . .
P1 P 0.67358(6) 0.57784(6) 0.65014(3) 0.05562(19) Uani 1 1 d . . . . .
P2 P 0.55711(7) 0.73665(6) 0.60029(4) 0.0608(2) Uani 1 1 d . . . . .
N5 N 0.43020(17) 0.51688(18) 0.82174(10) 0.0537(6) Uani 1 1 d . . . . .
C2 C 0.2443(2) 0.42621(19) 0.83872(12) 0.0485(6) Uani 1 1 d . . . . .
N2 N 0.18815(17) 0.39579(16) 0.87338(10) 0.0507(5) Uani 1 1 d . . . . .
N1 N 0.47367(18) 0.56492(17) 0.67061(10) 0.0530(6) Uani 1 1 d . . . . .
C1 C 0.4250(2) 0.5325(2) 0.70913(12) 0.0510(6) Uani 1 1 d . . . . .
C52 C 0.4441(3) 0.5739(3) 0.54963(15) 0.0681(9) Uani 1 1 d . . . . .
H52 H 0.3810 0.5837 0.5544 0.082 Uiso 1 1 calc R . . . .
N3 N 0.24727(18) 0.58460(17) 0.75986(11) 0.0548(6) Uani 1 1 d . . . . .
C83 C 0.0353(3) 0.4810(2) 0.92877(16) 0.0646(9) Uani 1 1 d . . . . .
H83 H 0.0420 0.5305 0.8992 0.077 Uiso 1 1 calc R . . . .
N4 N 0.25746(19) 0.45985(19) 0.71083(11) 0.0581(6) Uani 1 1 d . . . . .
C67 C 0.0882(2) 0.1617(2) 1.02699(15) 0.0609(8) Uani 1 1 d . . . . .
C54 C 0.5958(3) 0.5936(3) 0.52193(13) 0.0715(10) Uani 1 1 d . . . . .
H54 H 0.6511 0.6189 0.5055 0.086 Uiso 1 1 calc R . . . .
C53 C 0.5073(3) 0.6328(3) 0.51786(14) 0.0730(10) Uani 1 1 d . . . . .
H53 H 0.4938 0.6885 0.4974 0.088 Uiso 1 1 calc R . . . .
N6 N 0.41530(19) 0.36551(18) 0.80584(11) 0.0590(6) Uani 1 1 d . . . . .
C82 C 0.0960(3) 0.4518(2) 0.97049(18) 0.0688(10) Uani 1 1 d . . . . .
H82 H 0.1498 0.4788 0.9736 0.083 Uiso 1 1 calc R . . . .
C73 C -0.0647(2) 0.2188(2) 0.88754(14) 0.0540(7) Uani 1 1 d . . . . .
C55 C 0.5841(3) 0.5085(3) 0.55579(15) 0.0692(9) Uani 1 1 d . . . . .
H55 H 0.6304 0.4671 0.5648 0.083 Uiso 1 1 calc R . . . .
C88 C 0.1330(2) 0.2175(2) 0.85659(15) 0.0604(8) Uani 1 1 d . . . . .
H88A H 0.1155 0.1806 0.8345 0.072 Uiso 1 1 calc R . . . .
H88B H 0.1847 0.2515 0.8365 0.072 Uiso 1 1 calc R . . . .
C86 C 0.0629(3) 0.3751(2) 1.00722(15) 0.0644(8) Uani 1 1 d . . . . .
H86 H 0.0902 0.3424 1.0390 0.077 Uiso 1 1 calc R . . . .
C75 C -0.2185(3) 0.1919(3) 0.9315(2) 0.0800(11) Uani 1 1 d . . . . .
H75 H -0.2697 0.2090 0.9508 0.096 Uiso 1 1 calc R . . . .
C85 C -0.0205(2) 0.3565(2) 0.98681(13) 0.0555(7) Uani 1 1 d . . . . .
H85 H -0.0570 0.3088 1.0025 0.067 Uiso 1 1 calc R . . . .
C74 C -0.1423(2) 0.2442(2) 0.91562(16) 0.0632(8) Uani 1 1 d . . . . .
H74 H -0.1431 0.2967 0.9238 0.076 Uiso 1 1 calc R . . . .
C66 C 0.1106(3) 0.1614(2) 1.08013(17) 0.0768(11) Uani 1 1 d . . . . .
H66 H 0.1628 0.1897 1.0843 0.092 Uiso 1 1 calc R . . . .
C6 C 0.1956(3) 0.5962(3) 0.71539(16) 0.0692(9) Uani 1 1 d . . . . .
C84 C -0.0381(2) 0.4237(2) 0.93830(15) 0.0592(8) Uani 1 1 d . . . . .
H84 H -0.0886 0.4289 0.9168 0.071 Uiso 1 1 calc R . . . .
C87 C 0.1606(3) 0.1632(2) 0.91372(16) 0.0677(9) Uani 1 1 d . . . . .
H87A H 0.2233 0.1421 0.9101 0.081 Uiso 1 1 calc R . . . .
H87B H 0.1205 0.1143 0.9270 0.081 Uiso 1 1 calc R . . . .
C65 C 0.0556(4) 0.1192(3) 1.1271(2) 0.0976(16) Uani 1 1 d . . . . .
H65 H 0.0709 0.1200 1.1626 0.117 Uiso 1 1 calc R . . . .
C51 C 0.4906(3) 0.4977(2) 0.57329(15) 0.0670(9) Uani 1 1 d . . . . .
H51 H 0.4641 0.4482 0.5967 0.080 Uiso 1 1 calc R . . . .
C11 C 0.2111(3) 0.5322(3) 0.68382(15) 0.0658(8) Uani 1 1 d . . . . .
C69 C -0.0439(3) 0.0762(3) 1.0700(3) 0.1039(17) Uani 1 1 d . U . . .
H69 H -0.0962 0.0472 1.0668 0.125 Uiso 1 1 calc R . . . .
C64 C -0.0201(4) 0.0768(3) 1.1220(3) 0.1050(18) Uani 1 1 d . U . . .
H64 H -0.0560 0.0481 1.1539 0.126 Uiso 1 1 calc R . . . .
C17 C 0.4480(2) 0.5994(2) 0.81742(14) 0.0619(8) Uani 1 1 d . . . . .
H17 H 0.4104 0.6414 0.7960 0.074 Uiso 1 1 calc R . . . .
C61 C 0.2689(2) 0.2311(2) 0.98599(14) 0.0607(8) Uani 1 1 d . . . . .
C42 C 0.5904(3) 0.8113(2) 0.53210(16) 0.0708(9) Uani 1 1 d . . . . .
C80 C -0.0043(3) 0.4400(3) 0.78533(17) 0.0771(10) Uani 1 1 d . . . . .
H80 H -0.0011 0.4672 0.8134 0.092 Uiso 1 1 calc R . . . .
C79 C 0.0136(2) 0.3538(2) 0.79667(14) 0.0597(7) Uani 1 1 d . . . . .
C4 C 0.1628(3) 0.6992(3) 0.78623(19) 0.0751(10) Uani 1 1 d . . . . .
C5 C 0.2292(2) 0.6341(2) 0.79474(15) 0.0612(8) Uani 1 1 d . . . . .
H5 H 0.2628 0.6243 0.8262 0.073 Uiso 1 1 calc R . . . .
C68 C 0.0093(3) 0.1187(2) 1.0215(2) 0.0794(11) Uani 1 1 d . . . . .
H68 H -0.0074 0.1183 0.9862 0.095 Uiso 1 1 calc R . . . .
C56 C 0.6650(3) 0.6607(3) 0.68733(16) 0.0779(11) Uani 1 1 d . . . . .
H56A H 0.6153 0.6478 0.7166 0.093 Uiso 1 1 calc R . . . .
H56B H 0.7220 0.6626 0.7046 0.093 Uiso 1 1 calc R . . . .
C16 C 0.5180(3) 0.6254(3) 0.84263(18) 0.0753(10) Uani 1 1 d . . . . .
C23 C 0.4723(3) 0.3698(3) 0.84623(14) 0.0672(9) Uani 1 1 d . . . . .
C40 C 0.7025(4) 0.8516(3) 0.4540(2) 0.1081(18) Uani 1 1 d . . . . .
H40 H 0.7596 0.8430 0.4366 0.130 Uiso 1 1 calc R . . . .
C15 C 0.5720(3) 0.5616(4) 0.8756(2) 0.0941(14) Uani 1 1 d . . . . .
H15 H 0.6183 0.5758 0.8949 0.113 Uiso 1 1 calc R . . . .
C60 C 0.3066(3) 0.3066(3) 0.98842(16) 0.0689(9) Uani 1 1 d . . . . .
H60 H 0.2728 0.3575 0.9781 0.083 Uiso 1 1 calc R . . . .
C57 C 0.6464(3) 0.7466(3) 0.64576(19) 0.0817(11) Uani 1 1 d . . . . .
H57A H 0.7027 0.7669 0.6231 0.098 Uiso 1 1 calc R . . . .
H57B H 0.6267 0.7881 0.6659 0.098 Uiso 1 1 calc R . . . .
C18 C 0.4861(3) 0.4559(3) 0.85086(15) 0.0658(9) Uani 1 1 d . . . . .
C62 C 0.3206(3) 0.1548(3) 1.00110(19) 0.0796(11) Uani 1 1 d . . . . .
H62 H 0.2960 0.1038 0.9993 0.096 Uiso 1 1 calc R . . . .
C41 C 0.6756(3) 0.7991(3) 0.5056(2) 0.0900(13) Uani 1 1 d . . . . .
H41 H 0.7145 0.7548 0.5232 0.108 Uiso 1 1 calc R . . . .
C13 C 0.2283(3) 0.3980(3) 0.63548(17) 0.0794(11) Uani 1 1 d . . . . .
C70 C -0.2184(3) 0.1153(3) 0.9190(2) 0.0877(13) Uani 1 1 d . . . . .
H70 H -0.2696 0.0804 0.9298 0.105 Uiso 1 1 calc R . . . .
C36 C 0.7856(3) 0.5904(3) 0.60965(16) 0.0753(11) Uani 1 1 d . . . . .
C10 C 0.1787(3) 0.5417(3) 0.63145(18) 0.0882(13) Uani 1 1 d . . . . .
H10 H 0.1512 0.5929 0.6124 0.106 Uiso 1 1 calc R . . . .
C72 C -0.0664(3) 0.1417(3) 0.8744(2) 0.0840(12) Uani 1 1 d . . . . .
H72 H -0.0160 0.1242 0.8547 0.101 Uiso 1 1 calc R . . . .
C81 C -0.0270(4) 0.4869(4) 0.7326(2) 0.0989(15) Uani 1 1 d . . . . .
H81 H -0.0403 0.5451 0.7255 0.119 Uiso 1 1 calc R . . . .
C24 C 0.4035(3) 0.2885(3) 0.79880(19) 0.0797(11) Uani 1 1 d . . . . .
H24 H 0.3651 0.2852 0.7714 0.096 Uiso 1 1 calc R . . . .
C59 C 0.3946(3) 0.3069(4) 1.0062(2) 0.0901(13) Uani 1 1 d . . . . .
H59 H 0.4193 0.3579 1.0079 0.108 Uiso 1 1 calc R . . . .
C12 C 0.2629(3) 0.3951(3) 0.68669(15) 0.0727(10) Uani 1 1 d . . . . .
H12 H 0.2918 0.3447 0.7056 0.087 Uiso 1 1 calc R . . . .
C43 C 0.5330(4) 0.8761(3) 0.5053(2) 0.0911(13) Uani 1 1 d . . . . .
H43 H 0.4753 0.8840 0.5222 0.109 Uiso 1 1 calc R . . . .
C39 C 0.6455(5) 0.9166(4) 0.4279(2) 0.120(2) Uani 1 1 d . . . . .
H39 H 0.6643 0.9522 0.3928 0.143 Uiso 1 1 calc R . . . .
C37 C 0.8456(3) 0.6546(4) 0.6109(3) 0.1116(19) Uani 1 1 d . . . . .
H37 H 0.8319 0.6902 0.6341 0.134 Uiso 1 1 calc R . . . .
C35 C 0.8110(3) 0.5345(4) 0.5781(2) 0.1033(18) Uani 1 1 d . . . . .
H35 H 0.7725 0.4897 0.5790 0.124 Uiso 1 1 calc R . . . .
C7 C 0.1293(3) 0.6609(3) 0.7043(2) 0.0928(14) Uani 1 1 d . . . . .
H7 H 0.0957 0.6698 0.6729 0.111 Uiso 1 1 calc R . . . .
C30 C 0.6833(2) 0.4767(2) 0.70359(14) 0.0621(8) Uani 1 1 d . . . . .
C20 C 0.5346(3) 0.7201(3) 0.8339(2) 0.0943(14) Uani 1 1 d . . . . .
H20A H 0.5811 0.7394 0.8038 0.141 Uiso 1 1 calc GR . . . .
H20B H 0.5548 0.7289 0.8676 0.141 Uiso 1 1 calc GR . . . .
H20C H 0.4784 0.7519 0.8246 0.141 Uiso 1 1 calc GR . . . .
C8 C 0.1457(4) 0.7526(3) 0.8268(3) 0.1008(16) Uani 1 1 d . . . . .
H8A H 0.0834 0.7452 0.8429 0.151 Uiso 1 1 calc GR U . . .
H8B H 0.1552 0.8118 0.8073 0.151 Uiso 1 1 calc GR . . . .
H8C H 0.1875 0.7349 0.8560 0.151 Uiso 1 1 calc GR . . . .
C29 C 0.6446(4) 0.4041(3) 0.6995(2) 0.0965(15) Uani 1 1 d . . . . .
H29 H 0.6097 0.4062 0.6694 0.116 Uiso 1 1 calc R . . . .
C3 C 0.1132(3) 0.7122(3) 0.7400(2) 0.0956(14) Uani 1 1 d . . . . .
H3 H 0.0687 0.7556 0.7326 0.115 Uiso 1 1 calc R . . . .
C50 C 0.2876(4) 0.8044(4) 0.6187(4) 0.133(2) Uani 1 1 d . . . . .
H50 H 0.2336 0.7980 0.6027 0.160 Uiso 1 1 calc R . . . .
C9 C 0.1880(4) 0.4739(4) 0.60808(18) 0.0951(15) Uani 1 1 d . . . . .
H9 H 0.1665 0.4799 0.5730 0.114 Uiso 1 1 calc R . . . .
C31 C 0.7311(4) 0.4725(3) 0.75006(19) 0.0945(14) Uani 1 1 d . . . . .
H31 H 0.7558 0.5222 0.7542 0.113 Uiso 1 1 calc R . . . .
C19 C 0.5564(3) 0.4777(4) 0.8791(2) 0.0936(14) Uani 1 1 d . . . . .
H19 H 0.5929 0.4348 0.9006 0.112 Uiso 1 1 calc R . . . .
C27 C 0.7082(4) 0.3237(4) 0.7838(2) 0.1019(16) Uani 1 1 d . . . . .
H27 H 0.7199 0.2716 0.8096 0.122 Uiso 1 1 calc R . . . .
C34 C 0.8935(4) 0.5446(7) 0.5449(2) 0.151(3) Uani 1 1 d . . . . .
H34 H 0.9095 0.5065 0.5238 0.181 Uiso 1 1 calc R . . . .
C44 C 0.5606(5) 0.9301(3) 0.4530(2) 0.1136(19) Uani 1 1 d . . . . .
H44 H 0.5222 0.9747 0.4352 0.136 Uiso 1 1 calc R . . . .
C47 C 0.4470(5) 0.8254(3) 0.6640(2) 0.1067(17) Uani 1 1 d . . . . .
H47 H 0.5005 0.8341 0.6797 0.128 Uiso 1 1 calc R . . . .
C25 C 0.4438(4) 0.2128(3) 0.8289(2) 0.0948(14) Uani 1 1 d . . . . .
C28 C 0.6565(5) 0.3260(3) 0.7403(3) 0.1166(19) Uani 1 1 d . . . . .
H28 H 0.6295 0.2766 0.7376 0.140 Uiso 1 1 calc R . . . .
C45 C 0.2856(5) 0.8497(4) 0.6571(3) 0.130(3) Uani 1 1 d . . . . .
H45 H 0.2302 0.8733 0.6676 0.156 Uiso 1 1 calc R . . . .
C14 C 0.2358(5) 0.3209(4) 0.6131(2) 0.122(2) Uani 1 1 d . . . . .
H14A H 0.2981 0.2993 0.6144 0.182 Uiso 1 1 calc GR . . . .
H14B H 0.2188 0.3368 0.5750 0.182 Uiso 1 1 calc GR . . . .
H14C H 0.1953 0.2774 0.6356 0.182 Uiso 1 1 calc GR . . . .
C22 C 0.5135(4) 0.2967(3) 0.8790(2) 0.0928(14) Uani 1 1 d . . . . .
H22 H 0.5508 0.3002 0.9070 0.111 Uiso 1 1 calc R . . . .
C48 C 0.4499(3) 0.7787(2) 0.62572(18) 0.0754(11) Uani 1 1 d . . . . .
C78 C 0.0115(4) 0.3152(3) 0.75373(18) 0.0980(16) Uani 1 1 d . . . . .
H78 H 0.0259 0.2572 0.7602 0.118 Uiso 1 1 calc R . . . .
P8 P 0.31018(8) 0.61868(9) 0.97258(5) 0.0817(3) Uani 1 1 d . U . . .
P6 P -0.15596(9) 0.66705(9) 0.82113(6) 0.0898(3) Uani 1 1 d . . . . .
P7 P 0.19240(14) 0.07129(9) 0.73913(7) 0.1171(6) Uani 1 1 d . . . . .
P5 P 0.22357(11) 0.70779(11) 0.45809(7) 0.1086(5) Uani 1 1 d . . . . .
C32 C 0.7429(4) 0.3965(4) 0.7902(2) 0.1094(18) Uani 1 1 d . . . . .
H32 H 0.7746 0.3947 0.8215 0.131 Uiso 1 1 calc R . . . .
C58 C 0.4453(3) 0.2320(4) 1.0213(2) 0.1005(16) Uani 1 1 d . . . . .
H58 H 0.5042 0.2322 1.0332 0.121 Uiso 1 1 calc R . . . .
C71 C -0.1439(3) 0.0899(3) 0.8908(3) 0.0972(15) Uani 1 1 d . . . . .
H71 H -0.1444 0.0377 0.8824 0.117 Uiso 1 1 calc R . . . .
C26 C 0.4281(6) 0.1303(4) 0.8167(4) 0.152(3) Uani 1 1 d . . . . .
H26A H 0.3937 0.1406 0.7841 0.227 Uiso 1 1 calc GR . . . .
H26B H 0.3940 0.0931 0.8482 0.227 Uiso 1 1 calc GR . . . .
H26C H 0.4863 0.1038 0.8100 0.227 Uiso 1 1 calc GR . . . .
C63 C 0.4079(3) 0.1556(4) 1.0186(2) 0.1004(16) Uani 1 1 d . . . . .
H63 H 0.4421 0.1049 1.0287 0.120 Uiso 1 1 calc R . . . .
C76 C -0.0298(4) 0.4477(4) 0.69103(19) 0.0985(15) Uani 1 1 d . . . . .
H76 H -0.0440 0.4796 0.6554 0.118 Uiso 1 1 calc R . . . .
C33 C 0.9505(5) 0.6090(7) 0.5430(3) 0.158(4) Uani 1 1 d . . . . .
H33 H 1.0046 0.6164 0.5197 0.189 Uiso 1 1 calc R . . . .
C77 C -0.0121(5) 0.3629(4) 0.7010(2) 0.1160(19) Uani 1 1 d . . . . .
H77 H -0.0158 0.3364 0.6726 0.139 Uiso 1 1 calc R . . . .
C21 C 0.4987(4) 0.2191(3) 0.8696(2) 0.1019(17) Uani 1 1 d . . . . .
H21 H 0.5265 0.1700 0.8913 0.122 Uiso 1 1 calc R . . . .
C49 C 0.3697(4) 0.7671(4) 0.6029(3) 0.1107(18) Uani 1 1 d . . . . .
H49 H 0.3702 0.7350 0.5772 0.133 Uiso 1 1 calc R . . . .
C46 C 0.3615(6) 0.8603(4) 0.6795(3) 0.132(2) Uani 1 1 d . . . . .
H46 H 0.3591 0.8911 0.7059 0.159 Uiso 1 1 calc R . . . .
C38 C 0.9283(4) 0.6639(5) 0.5757(4) 0.151(4) Uani 1 1 d . . . . .
H38 H 0.9682 0.7077 0.5747 0.182 Uiso 1 1 calc R . . . .
F19 F 0.3522(3) 0.6821(2) 0.91684(16) 0.1376(14) Uani 1 1 d . . . . .
F8 F -0.1186(3) 0.6656(3) 0.75925(18) 0.1539(15) Uani 1 1 d . . . . .
F15 F 0.2014(4) 0.0507(3) 0.80501(17) 0.1524(15) Uani 1 1 d . . . . .
F10 F -0.1984(3) 0.6712(4) 0.87994(18) 0.182(2) Uani 1 1 d . . . . .
F28 F 0.2652(3) 0.5547(4) 1.02553(16) 0.195(2) Uani 1 1 d . . . . .
F26 F 0.4088(4) 0.5742(5) 0.9842(3) 0.128(2) Uani 0.75 1 d . . P A 1
F5 F 0.2391(4) 0.6107(3) 0.4916(2) 0.193(2) Uani 1 1 d . . . . .
F3 F 0.2126(4) 0.8011(3) 0.4232(3) 0.204(2) Uani 1 1 d . . . . .
F14 F 0.2284(4) 0.1640(3) 0.7375(2) 0.182(2) Uani 1 1 d . . . . .
F17 F 0.1843(6) 0.0951(4) 0.67605(18) 0.238(3) Uani 1 1 d . . . . .
F11 F -0.1733(5) 0.5699(3) 0.8367(3) 0.212(3) Uani 1 1 d . . . . .
F18 F 0.0943(4) 0.1003(4) 0.7530(2) 0.189(2) Uani 1 1 d . . . . .
F20 F 0.2943(7) 0.5598(5) 0.9330(2) 0.158(3) Uani 0.75 1 d . . P A 1
F24 F 0.3360(7) 0.6704(7) 1.0128(5) 0.200(5) Uani 0.75 1 d . . P A 1
F16 F 0.1623(5) -0.0200(3) 0.7466(2) 0.209(3) Uani 1 1 d . . . . .
F2 F 0.2786(5) 0.6869(4) 0.4092(2) 0.222(3) Uani 1 1 d . . . . .
F9 F -0.1308(6) 0.7612(3) 0.8041(2) 0.249(4) Uani 1 1 d . . . . .
F7 F -0.0605(3) 0.6481(5) 0.8429(3) 0.243(3) Uani 1 1 d . . . . .
F12 F -0.2504(3) 0.6821(6) 0.7994(2) 0.245(4) Uani 1 1 d . . . . .
F6 F 0.1345(4) 0.6815(4) 0.4375(3) 0.219(3) Uani 1 1 d . . . . .
F1 F 0.3126(4) 0.7336(4) 0.4794(3) 0.219(3) Uani 1 1 d . . . . .
F13 F 0.2944(5) 0.0456(5) 0.7296(4) 0.253(4) Uani 1 1 d . . . . .
F22 F 0.2189(4) 0.6676(10) 0.9653(3) 0.207(6) Uani 0.75 1 d . . P A 1
F4 F 0.1666(5) 0.7227(5) 0.5098(3) 0.236(3) Uani 1 1 d . . . . .
C92 C 0.5037(6) 0.2266(5) 0.6524(3) 0.129(2) Uani 1 1 d . . . . .
C90 C 0.3402(6) 0.9320(4) 0.9224(4) 0.137(3) Uani 1 1 d . . . . .
N8 N 0.4681(5) 0.2888(5) 0.6490(4) 0.173(3) Uani 1 1 d . . . . .
C89 C 0.3240(7) 0.8909(5) 0.8802(4) 0.182(4) Uani 1 1 d . . . . .
H89A H 0.2830 0.9258 0.8545 0.273 Uiso 1 1 calc GR . . . .
H89B H 0.2967 0.8362 0.8976 0.273 Uiso 1 1 calc GR . . . .
H89C H 0.3814 0.8831 0.8603 0.273 Uiso 1 1 calc GR . . . .
N7 N 0.3534(8) 0.9638(6) 0.9551(4) 0.222(5) Uani 1 1 d . . . . .
C91 C 0.5516(8) 0.1450(6) 0.6556(5) 0.203(5) Uani 1 1 d . . . . .
H91A H 0.5846 0.1476 0.6202 0.305 Uiso 1 1 calc GR . . . .
H91B H 0.5075 0.0999 0.6642 0.305 Uiso 1 1 calc GR . . . .
H91C H 0.5941 0.1340 0.6845 0.305 Uiso 1 1 calc GR . . . .
F21 F 0.2119(13) 0.6117(13) 0.9430(8) 0.121(6) Uani 0.25 1 d . . P A 2
F23 F 0.259(3) 0.7118(12) 0.9716(11) 0.187(15) Uani 0.25 1 d . . P A 2
F27 F 0.358(2) 0.5447(13) 0.9695(12) 0.174(9) Uani 0.25 1 d . U P A 2
F25 F 0.3727(17) 0.6565(16) 1.0025(12) 0.189(16) Uani 0.25 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N5 2.073(3) . ?
Ru1 C2 2.021(3) . ?
Ru1 C1 2.006(3) . ?
Ru1 N3 2.080(3) . ?
Ru1 N4 2.135(3) . ?
Ru1 N6 2.125(3) . ?
Fe2 P4 2.2768(9) . ?
Fe2 P3 2.2684(10) . ?
Fe2 N2 1.897(2) . ?
Fe2 C83 2.142(3) . ?
Fe2 C82 2.142(3) . ?
Fe2 C86 2.114(3) . ?
Fe2 C85 2.083(3) . ?
Fe2 C84 2.129(3) . ?
Fe1 P1 2.2694(10) . ?
Fe1 P2 2.2762(11) . ?
Fe1 N1 1.885(2) . ?
Fe1 C52 2.142(3) . ?
Fe1 C54 2.075(3) . ?
Fe1 C53 2.116(3) . ?
Fe1 C55 2.107(3) . ?
Fe1 C51 2.132(3) . ?
P4 C73 1.831(3) . ?
P4 C88 1.834(3) . ?
P4 C79 1.817(4) . ?
P3 C67 1.819(3) . ?
P3 C87 1.852(3) . ?
P3 C61 1.824(4) . ?
P1 C56 1.829(4) . ?
P1 C36 1.835(4) . ?
P1 C30 1.814(4) . ?
P2 C42 1.832(4) . ?
P2 C57 1.829(4) . ?
P2 C48 1.818(4) . ?
N5 C17 1.350(5) . ?
N5 C18 1.343(5) . ?
C2 N2 1.156(4) . ?
N1 C1 1.156(4) . ?
C52 C53 1.384(6) . ?
C52 C51 1.392(6) . ?
N3 C6 1.353(5) . ?
N3 C5 1.344(4) . ?
C83 C82 1.387(6) . ?
C83 C84 1.405(5) . ?
N4 C11 1.365(5) . ?
N4 C12 1.345(5) . ?
C67 C66 1.385(6) . ?
C67 C68 1.401(5) . ?
C54 C53 1.414(6) . ?
C54 C55 1.415(6) . ?
N6 C23 1.370(5) . ?
N6 C24 1.330(5) . ?
C82 C86 1.403(6) . ?
C73 C74 1.390(5) . ?
C73 C72 1.381(5) . ?
C55 C51 1.397(5) . ?
C88 C87 1.525(5) . ?
C86 C85 1.426(5) . ?
C75 C74 1.387(5) . ?
C75 C70 1.365(6) . ?
C85 C84 1.418(5) . ?
C66 C65 1.388(6) . ?
C6 C11 1.470(6) . ?
C6 C7 1.386(6) . ?
C65 C64 1.354(8) . ?
C11 C10 1.387(5) . ?
C69 C64 1.368(8) . ?
C69 C68 1.401(6) . ?
C17 C16 1.375(5) . ?
C61 C60 1.382(5) . ?
C61 C62 1.401(5) . ?
C42 C41 1.391(6) . ?
C42 C43 1.373(6) . ?
C80 C79 1.370(5) . ?
C80 C81 1.381(6) . ?
C79 C78 1.384(5) . ?
C4 C5 1.389(5) . ?
C4 C8 1.504(6) . ?
C4 C3 1.370(7) . ?
C56 C57 1.519(6) . ?
C16 C15 1.391(7) . ?
C16 C20 1.520(6) . ?
C23 C18 1.459(6) . ?
C23 C22 1.387(6) . ?
C40 C41 1.367(6) . ?
C40 C39 1.366(9) . ?
C15 C19 1.370(7) . ?
C60 C59 1.388(6) . ?
C18 C19 1.394(6) . ?
C62 C63 1.378(6) . ?
C13 C12 1.395(6) . ?
C13 C9 1.369(7) . ?
C13 C14 1.504(7) . ?
C70 C71 1.358(7) . ?
C36 C37 1.395(7) . ?
C36 C35 1.379(7) . ?
C10 C9 1.379(7) . ?
C72 C71 1.399(6) . ?
C81 C76 1.360(7) . ?
C24 C25 1.387(6) . ?
C59 C58 1.376(8) . ?
C43 C44 1.389(7) . ?
C39 C44 1.379(9) . ?
C37 C38 1.418(9) . ?
C35 C34 1.390(7) . ?
C7 C3 1.378(7) . ?
C30 C29 1.358(6) . ?
C30 C31 1.381(6) . ?
C29 C28 1.403(7) . ?
C50 C45 1.357(10) . ?
C50 C49 1.397(7) . ?
C31 C32 1.372(7) . ?
C27 C28 1.355(8) . ?
C27 C32 1.357(8) . ?
C34 C33 1.349(12) . ?
C47 C48 1.371(6) . ?
C47 C46 1.418(9) . ?
C25 C26 1.486(8) . ?
C25 C21 1.364(8) . ?
C45 C46 1.313(10) . ?
C22 C21 1.373(8) . ?
C48 C49 1.379(7) . ?
C78 C77 1.388(7) . ?
P8 F19 1.574(3) . ?
P8 F28 1.549(4) . ?
P8 F26 1.594(5) . ?
P8 F20 1.585(5) . ?
P8 F24 1.549(7) . ?
P8 F22 1.520(7) . ?
P8 F21 1.681(15) . ?
P8 F23 1.66(2) . ?
P8 F27 1.385(16) . ?
P8 F25 1.471(19) . ?
P6 F8 1.597(4) . ?
P6 F10 1.560(4) . ?
P6 F11 1.545(5) . ?
P6 F9 1.522(5) . ?
P6 F7 1.521(4) . ?
P6 F12 1.505(4) . ?
P7 F15 1.594(4) . ?
P7 F14 1.603(5) . ?
P7 F17 1.521(5) . ?
P7 F18 1.530(5) . ?
P7 F16 1.520(4) . ?
P7 F13 1.545(6) . ?
P5 F5 1.585(5) . ?
P5 F3 1.535(5) . ?
P5 F2 1.514(5) . ?
P5 F6 1.547(5) . ?
P5 F1 1.553(5) . ?
P5 F4 1.546(5) . ?
C58 C63 1.395(8) . ?
C76 C77 1.350(8) . ?
C33 C38 1.379(13) . ?
C92 N8 1.103(9) . ?
C92 C91 1.460(11) . ?
C90 C89 1.429(12) . ?
C90 N7 1.110(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru1 N3 100.27(11) . . ?
N5 Ru1 N4 167.16(10) . . ?
N5 Ru1 N6 77.17(11) . . ?
C2 Ru1 N5 97.34(11) . . ?
C2 Ru1 N3 84.98(11) . . ?
C2 Ru1 N4 95.04(11) . . ?
C2 Ru1 N6 84.55(11) . . ?
C1 Ru1 N5 84.70(11) . . ?
C1 Ru1 C2 177.81(12) . . ?
C1 Ru1 N3 93.89(11) . . ?
C1 Ru1 N4 82.88(11) . . ?
C1 Ru1 N6 96.70(11) . . ?
N3 Ru1 N4 77.39(11) . . ?
N3 Ru1 N6 168.80(10) . . ?
N6 Ru1 N4 107.50(12) . . ?
P3 Fe2 P4 82.86(3) . . ?
N2 Fe2 P4 88.39(8) . . ?
N2 Fe2 P3 94.67(8) . . ?
N2 Fe2 C83 96.50(12) . . ?
N2 Fe2 C82 96.31(13) . . ?
N2 Fe2 C86 127.75(13) . . ?
N2 Fe2 C85 160.36(12) . . ?
N2 Fe2 C84 128.02(13) . . ?
C83 Fe2 P4 121.90(12) . . ?
C83 Fe2 P3 152.99(12) . . ?
C83 Fe2 C82 37.78(15) . . ?
C82 Fe2 P4 159.46(12) . . ?
C82 Fe2 P3 116.49(12) . . ?
C86 Fe2 P4 143.64(11) . . ?
C86 Fe2 P3 89.42(11) . . ?
C86 Fe2 C83 64.38(15) . . ?
C86 Fe2 C82 38.49(15) . . ?
C86 Fe2 C84 65.60(14) . . ?
C85 Fe2 P4 106.68(10) . . ?
C85 Fe2 P3 99.56(10) . . ?
C85 Fe2 C83 65.01(13) . . ?
C85 Fe2 C82 65.22(14) . . ?
C85 Fe2 C86 39.72(14) . . ?
C85 Fe2 C84 39.35(13) . . ?
C84 Fe2 P4 97.07(10) . . ?
C84 Fe2 P3 137.31(10) . . ?
C84 Fe2 C83 38.41(13) . . ?
C84 Fe2 C82 64.38(14) . . ?
P1 Fe1 P2 84.32(4) . . ?
N1 Fe1 P1 88.79(9) . . ?
N1 Fe1 P2 95.39(9) . . ?
N1 Fe1 C52 97.64(13) . . ?
N1 Fe1 C54 158.01(15) . . ?
N1 Fe1 C53 131.47(15) . . ?
N1 Fe1 C55 121.97(15) . . ?
N1 Fe1 C51 92.63(13) . . ?
C52 Fe1 P1 159.33(12) . . ?
C52 Fe1 P2 114.38(12) . . ?
C54 Fe1 P1 103.24(12) . . ?
C54 Fe1 P2 103.97(13) . . ?
C54 Fe1 C52 65.00(15) . . ?
C54 Fe1 C53 39.43(16) . . ?
C54 Fe1 C55 39.53(16) . . ?
C54 Fe1 C51 65.39(16) . . ?
C53 Fe1 P1 139.74(13) . . ?
C53 Fe1 P2 91.03(12) . . ?
C53 Fe1 C52 37.94(16) . . ?
C53 Fe1 C51 64.17(15) . . ?
C55 Fe1 P1 95.70(11) . . ?
C55 Fe1 P2 142.64(12) . . ?
C55 Fe1 C52 64.23(15) . . ?
C55 Fe1 C53 65.14(16) . . ?
C55 Fe1 C51 38.48(15) . . ?
C51 Fe1 P1 122.46(12) . . ?
C51 Fe1 P2 152.22(11) . . ?
C51 Fe1 C52 38.00(15) . . ?
C73 P4 Fe2 120.49(11) . . ?
C73 P4 C88 105.65(16) . . ?
C88 P4 Fe2 103.37(12) . . ?
C79 P4 Fe2 116.56(12) . . ?
C79 P4 C73 103.90(16) . . ?
C79 P4 C88 105.50(16) . . ?
C67 P3 Fe2 114.98(11) . . ?
C67 P3 C87 105.50(18) . . ?
C67 P3 C61 105.36(17) . . ?
C87 P3 Fe2 109.64(12) . . ?
C61 P3 Fe2 114.66(12) . . ?
C61 P3 C87 105.94(17) . . ?
C56 P1 Fe1 104.71(15) . . ?
C56 P1 C36 106.9(2) . . ?
C36 P1 Fe1 117.61(13) . . ?
C30 P1 Fe1 115.99(12) . . ?
C30 P1 C56 106.03(18) . . ?
C30 P1 C36 104.79(18) . . ?
C42 P2 Fe1 116.28(13) . . ?
C57 P2 Fe1 109.50(14) . . ?
C57 P2 C42 104.8(2) . . ?
C48 P2 Fe1 111.76(14) . . ?
C48 P2 C42 106.26(19) . . ?
C48 P2 C57 107.7(2) . . ?
C17 N5 Ru1 123.6(2) . . ?
C18 N5 Ru1 117.1(2) . . ?
C18 N5 C17 118.3(3) . . ?
N2 C2 Ru1 176.6(3) . . ?
C2 N2 Fe2 173.3(3) . . ?
C1 N1 Fe1 166.9(3) . . ?
N1 C1 Ru1 177.9(3) . . ?
C53 C52 Fe1 70.0(2) . . ?
C53 C52 C51 108.7(4) . . ?
C51 C52 Fe1 70.6(2) . . ?
C6 N3 Ru1 116.3(2) . . ?
C5 N3 Ru1 124.8(2) . . ?
C5 N3 C6 118.4(3) . . ?
C82 C83 Fe2 71.08(19) . . ?
C82 C83 C84 109.1(3) . . ?
C84 C83 Fe2 70.27(18) . . ?
C11 N4 Ru1 112.6(2) . . ?
C12 N4 Ru1 128.9(3) . . ?
C12 N4 C11 116.8(3) . . ?
C66 C67 P3 120.3(3) . . ?
C66 C67 C68 119.1(4) . . ?
C68 C67 P3 120.3(3) . . ?
C53 C54 Fe1 71.82(19) . . ?
C55 C54 Fe1 71.43(19) . . ?
C55 C54 C53 106.9(4) . . ?
C52 C53 Fe1 72.1(2) . . ?
C52 C53 C54 108.2(4) . . ?
C54 C53 Fe1 68.75(19) . . ?
C23 N6 Ru1 114.0(2) . . ?
C24 N6 Ru1 128.0(3) . . ?
C24 N6 C23 116.8(3) . . ?
C83 C82 Fe2 71.14(19) . . ?
C83 C82 C86 108.8(3) . . ?
C86 C82 Fe2 69.70(18) . . ?
C74 C73 P4 120.4(2) . . ?
C72 C73 P4 121.0(3) . . ?
C72 C73 C74 118.6(3) . . ?
C54 C55 Fe1 69.0(2) . . ?
C51 C55 Fe1 71.7(2) . . ?
C51 C55 C54 107.9(4) . . ?
C87 C88 P4 109.3(2) . . ?
C82 C86 Fe2 71.8(2) . . ?
C82 C86 C85 107.2(3) . . ?
C85 C86 Fe2 68.94(17) . . ?
C70 C75 C74 120.1(4) . . ?
C86 C85 Fe2 71.33(18) . . ?
C84 C85 Fe2 72.08(17) . . ?
C84 C85 C86 107.8(3) . . ?
C75 C74 C73 120.5(3) . . ?
C67 C66 C65 120.3(4) . . ?
N3 C6 C11 114.9(3) . . ?
N3 C6 C7 120.7(4) . . ?
C7 C6 C11 124.3(4) . . ?
C83 C84 Fe2 71.32(19) . . ?
C83 C84 C85 107.1(3) . . ?
C85 C84 Fe2 68.57(17) . . ?
C88 C87 P3 110.6(2) . . ?
C64 C65 C66 120.9(5) . . ?
C52 C51 Fe1 71.4(2) . . ?
C52 C51 C55 108.2(3) . . ?
C55 C51 Fe1 69.8(2) . . ?
N4 C11 C6 114.9(3) . . ?
N4 C11 C10 121.6(4) . . ?
C10 C11 C6 123.5(4) . . ?
C64 C69 C68 121.0(5) . . ?
C65 C64 C69 120.0(5) . . ?
N5 C17 C16 124.2(4) . . ?
C60 C61 P3 121.9(3) . . ?
C60 C61 C62 119.4(4) . . ?
C62 C61 P3 118.7(3) . . ?
C41 C42 P2 118.3(3) . . ?
C43 C42 P2 122.6(3) . . ?
C43 C42 C41 119.1(4) . . ?
C79 C80 C81 120.6(4) . . ?
C80 C79 P4 122.3(3) . . ?
C80 C79 C78 118.7(4) . . ?
C78 C79 P4 119.0(3) . . ?
C5 C4 C8 121.1(4) . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C8 121.4(4) . . ?
N3 C5 C4 123.5(4) . . ?
C67 C68 C69 118.8(5) . . ?
C57 C56 P1 108.9(3) . . ?
C17 C16 C15 117.0(4) . . ?
C17 C16 C20 120.5(4) . . ?
C15 C16 C20 122.5(4) . . ?
N6 C23 C18 114.8(3) . . ?
N6 C23 C22 121.2(4) . . ?
C22 C23 C18 124.0(4) . . ?
C39 C40 C41 120.0(5) . . ?
C19 C15 C16 119.3(4) . . ?
C61 C60 C59 120.4(4) . . ?
C56 C57 P2 110.4(3) . . ?
N5 C18 C23 115.3(3) . . ?
N5 C18 C19 120.3(4) . . ?
C19 C18 C23 124.2(4) . . ?
C63 C62 C61 119.9(5) . . ?
C40 C41 C42 120.6(5) . . ?
C12 C13 C14 120.6(5) . . ?
C9 C13 C12 116.0(4) . . ?
C9 C13 C14 123.4(4) . . ?
C71 C70 C75 120.3(4) . . ?
C37 C36 P1 121.1(4) . . ?
C35 C36 P1 119.2(3) . . ?
C35 C36 C37 119.7(4) . . ?
C9 C10 C11 118.9(5) . . ?
C73 C72 C71 120.0(4) . . ?
C76 C81 C80 119.8(5) . . ?
N6 C24 C25 125.5(5) . . ?
C58 C59 C60 120.3(5) . . ?
N4 C12 C13 125.0(4) . . ?
C42 C43 C44 120.5(5) . . ?
C40 C39 C44 120.7(5) . . ?
C36 C37 C38 117.8(7) . . ?
C36 C35 C34 120.7(6) . . ?
C3 C7 C6 119.9(4) . . ?
C29 C30 P1 122.0(3) . . ?
C29 C30 C31 118.4(4) . . ?
C31 C30 P1 119.6(3) . . ?
C30 C29 C28 120.8(5) . . ?
C4 C3 C7 119.9(4) . . ?
C45 C50 C49 120.9(7) . . ?
C13 C9 C10 121.4(4) . . ?
C32 C31 C30 121.1(5) . . ?
C15 C19 C18 120.6(4) . . ?
C28 C27 C32 120.9(5) . . ?
C33 C34 C35 120.7(8) . . ?
C39 C44 C43 119.2(5) . . ?
C48 C47 C46 119.2(6) . . ?
C24 C25 C26 121.2(6) . . ?
C21 C25 C24 116.2(5) . . ?
C21 C25 C26 122.6(5) . . ?
C27 C28 C29 119.0(5) . . ?
C46 C45 C50 120.3(6) . . ?
C21 C22 C23 119.1(5) . . ?
C47 C48 P2 122.4(4) . . ?
C47 C48 C49 119.2(5) . . ?
C49 C48 P2 118.2(3) . . ?
C79 C78 C77 120.1(5) . . ?
F19 P8 F26 90.2(3) . . ?
F19 P8 F20 83.8(3) . . ?
F19 P8 F21 91.6(6) . . ?
F19 P8 F23 75.8(10) . . ?
F28 P8 F19 176.9(3) . . ?
F28 P8 F26 91.4(3) . . ?
F28 P8 F20 93.6(3) . . ?
F28 P8 F21 85.5(6) . . ?
F28 P8 F23 104.6(10) . . ?
F20 P8 F26 89.2(4) . . ?
F24 P8 F19 96.7(5) . . ?
F24 P8 F28 86.0(5) . . ?
F24 P8 F26 84.3(4) . . ?
F24 P8 F20 173.5(5) . . ?
F22 P8 F19 89.9(4) . . ?
F22 P8 F28 88.8(4) . . ?
F22 P8 F26 173.6(6) . . ?
F22 P8 F20 97.1(6) . . ?
F22 P8 F24 89.3(6) . . ?
F23 P8 F21 78.3(14) . . ?
F27 P8 F19 99.1(10) . . ?
F27 P8 F28 80.5(10) . . ?
F27 P8 F21 103.1(17) . . ?
F27 P8 F23 174.8(15) . . ?
F27 P8 F25 101.7(18) . . ?
F25 P8 F19 87.0(9) . . ?
F25 P8 F28 96.0(9) . . ?
F25 P8 F21 155.1(16) . . ?
F25 P8 F23 77.2(16) . . ?
F10 P6 F8 176.3(3) . . ?
F11 P6 F8 90.2(3) . . ?
F11 P6 F10 90.7(3) . . ?
F9 P6 F8 86.9(3) . . ?
F9 P6 F10 92.5(3) . . ?
F9 P6 F11 175.3(5) . . ?
F9 P6 F7 87.1(4) . . ?
F7 P6 F8 92.2(3) . . ?
F7 P6 F10 91.4(4) . . ?
F7 P6 F11 89.3(4) . . ?
F12 P6 F8 86.9(3) . . ?
F12 P6 F10 89.5(3) . . ?
F12 P6 F11 88.4(4) . . ?
F12 P6 F9 95.1(5) . . ?
F12 P6 F7 177.6(5) . . ?
F15 P7 F14 84.3(3) . . ?
F17 P7 F15 177.4(3) . . ?
F17 P7 F14 93.2(3) . . ?
F17 P7 F18 95.1(4) . . ?
F17 P7 F13 89.2(4) . . ?
F18 P7 F15 84.3(3) . . ?
F18 P7 F14 89.2(3) . . ?
F18 P7 F13 174.5(4) . . ?
F16 P7 F15 90.1(3) . . ?
F16 P7 F14 174.0(4) . . ?
F16 P7 F17 92.4(4) . . ?
F16 P7 F18 92.2(4) . . ?
F16 P7 F13 91.0(4) . . ?
F13 P7 F15 91.2(4) . . ?
F13 P7 F14 87.1(3) . . ?
F3 P5 F5 176.8(4) . . ?
F3 P5 F6 92.1(3) . . ?
F3 P5 F1 88.4(3) . . ?
F3 P5 F4 93.4(4) . . ?
F2 P5 F5 86.7(3) . . ?
F2 P5 F3 90.2(4) . . ?
F2 P5 F6 89.6(4) . . ?
F2 P5 F1 90.9(4) . . ?
F2 P5 F4 176.2(4) . . ?
F6 P5 F5 88.6(3) . . ?
F6 P5 F1 179.3(4) . . ?
F1 P5 F5 90.9(3) . . ?
F4 P5 F5 89.7(3) . . ?
F4 P5 F6 89.3(4) . . ?
F4 P5 F1 90.2(4) . . ?
C27 C32 C31 119.6(5) . . ?
C59 C58 C63 119.6(4) . . ?
C70 C71 C72 120.5(4) . . ?
C62 C63 C58 120.4(5) . . ?
C77 C76 C81 120.7(5) . . ?
C34 C33 C38 119.7(6) . . ?
C76 C77 C78 120.0(5) . . ?
C25 C21 C22 121.2(4) . . ?
C48 C49 C50 119.2(6) . . ?
C45 C46 C47 121.1(6) . . ?
C33 C38 C37 121.1(7) . . ?
N8 C92 C91 178.7(11) . . ?
N7 C90 C89 179.5(12) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 1042 198 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
