# 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_cp1ru-me
_database_code_depnum_ccdc_archive 'CCDC 2202512'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H46 Fe N7 P2 Ru S2, F6 P'
_chemical_formula_sum            'C42 H46 F6 Fe N7 P3 Ru S2'
_chemical_formula_weight         1076.81
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNSPFRuFe
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'
S S 0.1246 0.1234 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.1069(4)
_cell_length_b                   15.3402(5)
_cell_length_c                   21.6504(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5017.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1360
_cell_measurement_theta_min      2.0290
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54661
_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 violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49028
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    2.00    --  -28.00  45.00   0.00  360
  2  ω   -118.00  42.00   0.50    2.00    --  -28.00  45.00  90.00  320
  3  ω   -118.00  22.00   0.50    2.00    --  -28.00  45.00 180.00  280
  4  ω   -118.00 -38.00   0.50    2.00    --  -28.00  45.00 270.00  160
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456213000
_diffrn_orient_matrix_UB_12      0.0108467000
_diffrn_orient_matrix_UB_13      0.0010227000
_diffrn_orient_matrix_UB_21      0.0006534000
_diffrn_orient_matrix_UB_22      0.0034679000
_diffrn_orient_matrix_UB_23      -0.0326641000
_diffrn_orient_matrix_UB_31      -0.0110339000
_diffrn_orient_matrix_UB_32      0.0448204000
_diffrn_orient_matrix_UB_33      0.0022656000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                8645
_reflns_number_total             9279
_reflns_odcompleteness_completeness 96.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.42
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.830
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9279
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.073
_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)+(0.1355P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1667
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91(4)
 0.09(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 P3-F3 = P3-F6 = P3-F4
 1.6 with sigma of 0.02
 P3-F3 = P3-F6 = P3-F4 = P3-F2 = P3-F1 = P3-F5
 1.65 with sigma of 0.02
 F3-F6 \\sim F6-F4
 with sigma of 0.04
 P3-F3 \\sim P3-F6 \\sim P3-F4
 with sigma of 0.02
 P3-F3 \\sim P3-F6 \\sim P3-F4 \\sim P3-F2 \\sim P3-F1 \\sim P3-F5
 with sigma of 0.02
 F3-F6 \\sim F3-F2 \\sim F3-F1 \\sim F3-F5 \\sim F6-F4 \\sim F6-F1 \\sim F6-F5
\\sim F4-F2 \\sim F4-F1 \\sim F4-F5
 \\sim F2-F1 \\sim F2-F5
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
F3 \\sim F6 \\sim F4: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
Uanis(F3) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of
0.0001 and sigma for terminal atoms of 0.0002
Uanis(F6) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of
0.0001 and sigma for terminal atoms of 0.0002
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 N7(H7), C23(H23), C24(H24), C33(H33), C4(H4), C38(H38), C20(H20), C19(H19),
 N2(H2), C32(H32), C21(H21), C12(H12), C18(H18), C25(H25), C27(H27), C17(H17),
 C7(H7A), C13(H13), C5(H5), C31(H31), C11(H11), C29(H29), C26(H26), C6(H6),
 C30(H30), C15(H15), C14(H14)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C34(H34A,H34B,
 H34C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.68941(3) 0.60306(4) 0.42691(2) 0.03241(19) Uani 1 1 d . . . . .
Fe1 Fe 0.57113(8) 0.36558(8) 0.28940(5) 0.0463(3) Uani 1 1 d . . . . .
P2 P 0.56259(12) 0.68151(13) 0.41841(9) 0.0371(4) Uani 1 1 d . . . . .
P1 P 0.72498(12) 0.66883(13) 0.33721(8) 0.0359(4) Uani 1 1 d . . . . .
S2 S 0.3665(2) 0.2474(2) 0.40550(15) 0.0746(8) Uani 1 1 d . . . . .
S1 S 0.8141(3) 0.2743(3) 0.1976(2) 0.0985(11) Uani 1 1 d . . . . .
N6 N 0.3910(5) 0.3650(5) 0.3176(3) 0.0508(17) Uani 1 1 d . . . . .
N5 N 0.4512(5) 0.4039(5) 0.2784(3) 0.0465(15) Uani 1 1 d . . . . .
N4 N 0.6003(5) 0.4001(6) 0.2075(3) 0.0540(17) Uani 1 1 d . . . . .
C16 C 0.7868(5) 0.7702(6) 0.3384(4) 0.0489(19) Uani 1 1 d . . . . .
N7 N 0.5129(6) 0.2875(6) 0.3454(4) 0.0586(19) Uani 1 1 d . . . . .
H7 H 0.538922 0.245486 0.364398 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5183(6) 0.7350(8) 0.5363(5) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.500661 0.677264 0.540646 0.070 Uiso 1 1 calc R U . . .
C10 C 0.7852(5) 0.6042(6) 0.2802(4) 0.0454(17) Uani 1 1 d . . . . .
C28 C 0.4565(5) 0.6249(6) 0.4223(4) 0.0460(18) Uani 1 1 d . . . . .
C24 C 0.5144(7) 0.7879(9) 0.5863(5) 0.065(3) Uani 1 1 d . . . . .
H24 H 0.497593 0.766242 0.624705 0.078 Uiso 1 1 calc R U . . .
N1 N 0.6144(6) 0.4594(5) 0.3399(3) 0.0534(18) Uani 1 1 d . . . . .
C33 C 0.3792(7) 0.6680(8) 0.4089(5) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.380969 0.725444 0.395187 0.073 Uiso 1 1 calc R U . . .
C4 C 0.8106(7) 0.5446(8) 0.4696(4) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.854124 0.518091 0.445669 0.075 Uiso 1 1 calc R U . . .
C38 C 0.4760(7) 0.4919(8) 0.1929(5) 0.063(3) Uani 1 1 d . . . . .
H38 H 0.453490 0.538083 0.169937 0.075 Uiso 1 1 calc R U . . .
C41 C 0.4294(7) 0.3058(6) 0.3511(4) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.8256(8) 0.9033(8) 0.3921(6) 0.073(3) Uani 1 1 d . . . . .
H20 H 0.822713 0.938242 0.427139 0.088 Uiso 1 1 calc R U . . .
C3 C 0.5601(6) 0.7418(6) 0.3444(4) 0.0469(19) Uani 1 1 d . . . . .
H3A H 0.500072 0.742848 0.328468 0.056 Uiso 1 1 calc R U . . .
H3B H 0.578796 0.801568 0.351198 0.056 Uiso 1 1 calc R U . . .
C1 C 0.6410(5) 0.5144(5) 0.3730(4) 0.0399(16) Uani 1 1 d . . . . .
C19 C 0.8747(10) 0.9296(10) 0.3397(8) 0.090(4) Uani 1 1 d . . . . .
H19 H 0.901450 0.984194 0.339041 0.107 Uiso 1 1 calc R U . . .
N3 N 0.6767(6) 0.3692(7) 0.1830(4) 0.068(2) Uani 1 1 d . . . . .
C22 C 0.5468(5) 0.7626(6) 0.4801(4) 0.0460(19) Uani 1 1 d . . . . .
N2 N 0.6707(6) 0.2940(6) 0.2745(5) 0.066(2) Uani 1 1 d . . . . .
H2 H 0.687542 0.252976 0.298870 0.079 Uiso 1 1 calc R U . . .
C32 C 0.2996(6) 0.6268(8) 0.4155(6) 0.067(3) Uani 1 1 d . . . . .
H32 H 0.247567 0.655678 0.405061 0.081 Uiso 1 1 calc R U . . .
C37 C 0.5574(7) 0.4594(7) 0.1742(4) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.7822(7) 0.8246(6) 0.3896(5) 0.057(2) Uani 1 1 d . . . . .
H21 H 0.748637 0.807141 0.423417 0.069 Uiso 1 1 calc R U . . .
C12 C 0.9096(14) 0.5168(14) 0.2565(8) 0.131(8) Uani 1 1 d . . . . .
H12 H 0.963870 0.494009 0.268727 0.157 Uiso 1 1 calc R U . . .
C39 C 0.4241(7) 0.4634(7) 0.2422(4) 0.056(2) Uani 1 1 d . . . . .
C18 C 0.8832(11) 0.8763(10) 0.2907(7) 0.095(5) Uani 1 1 d . . . . .
H18 H 0.917441 0.893379 0.257166 0.114 Uiso 1 1 calc R U . . .
C25 C 0.5364(7) 0.8770(9) 0.5788(6) 0.076(3) Uani 1 1 d . . . . .
H25 H 0.533239 0.915093 0.612154 0.092 Uiso 1 1 calc R U . . .
C27 C 0.5689(6) 0.8494(7) 0.4718(5) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.587732 0.869466 0.433395 0.069 Uiso 1 1 calc R U . . .
C17 C 0.8409(8) 0.7958(9) 0.2900(6) 0.075(3) Uani 1 1 d . . . . .
H17 H 0.849075 0.758632 0.256617 0.090 Uiso 1 1 calc R U . . .
C8 C 0.7376(8) 0.5037(6) 0.4956(5) 0.060(3) Uani 1 1 d . . . . .
C42 C 0.2583(9) 0.2875(10) 0.3946(6) 0.081(4) Uani 1 1 d . . . . .
H42A H 0.237152 0.270366 0.354548 0.122 Uiso 1 1 calc R U . . .
H42B H 0.258712 0.349967 0.397393 0.122 Uiso 1 1 calc R U . . .
H42C H 0.219964 0.264070 0.425816 0.122 Uiso 1 1 calc R U . . .
C7 C 0.6879(7) 0.5677(8) 0.5274(4) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.635343 0.558510 0.548754 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8865(9) 0.5060(11) 0.2004(6) 0.088(4) Uani 1 1 d . . . . .
H13 H 0.918036 0.469507 0.174131 0.105 Uiso 1 1 calc R U . . .
C5 C 0.8070(7) 0.6329(7) 0.4860(4) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.848604 0.674818 0.474941 0.072 Uiso 1 1 calc R U . . .
C31 C 0.2957(6) 0.5396(8) 0.4385(7) 0.072(3) Uani 1 1 d . . . . .
H31 H 0.241675 0.511791 0.444558 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8582(9) 0.5614(12) 0.3020(5) 0.093(5) Uani 1 1 d . . . . .
H11 H 0.873395 0.561247 0.343628 0.112 Uiso 1 1 calc R U . . .
C29 C 0.4550(6) 0.5398(6) 0.4437(5) 0.053(2) Uani 1 1 d . . . . .
H29 H 0.507658 0.511265 0.452918 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5624(7) 0.9067(8) 0.5221(7) 0.074(3) Uani 1 1 d . . . . .
H26 H 0.575921 0.965377 0.516794 0.089 Uiso 1 1 calc R U . . .
C36 C 0.5941(9) 0.4893(11) 0.1140(5) 0.082(4) Uani 1 1 d . . . . .
H36A H 0.565316 0.458664 0.080969 0.122 Uiso 1 1 calc R U . . .
H36B H 0.656518 0.477633 0.112790 0.122 Uiso 1 1 calc R U . . .
H36C H 0.584151 0.550730 0.109517 0.122 Uiso 1 1 calc R U . . .
C6 C 0.7326(7) 0.6481(7) 0.5207(4) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.714829 0.701427 0.536937 0.072 Uiso 1 1 calc R U . . .
C30 C 0.3752(8) 0.4974(7) 0.4514(6) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.374443 0.440060 0.465377 0.083 Uiso 1 1 calc R U . . .
C2 C 0.6210(6) 0.6986(6) 0.2978(4) 0.0460(18) Uani 1 1 d . . . . .
H2A H 0.633229 0.738299 0.264010 0.055 Uiso 1 1 calc R U . . .
H2B H 0.593001 0.646812 0.281036 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7104(7) 0.3134(8) 0.2237(5) 0.064(3) Uani 1 1 d . . . . .
C40 C 0.3331(10) 0.5049(12) 0.2515(6) 0.097(5) Uani 1 1 d . . . . .
H40A H 0.338431 0.554579 0.278137 0.145 Uiso 1 1 calc R U . . .
H40B H 0.293766 0.463076 0.269874 0.145 Uiso 1 1 calc R U . . .
H40C H 0.309773 0.522929 0.212256 0.145 Uiso 1 1 calc R U . . .
C15 C 0.7641(8) 0.6000(10) 0.2187(5) 0.078(3) Uani 1 1 d . . . . .
H15 H 0.716100 0.630872 0.203046 0.093 Uiso 1 1 calc R U . . .
C34 C 0.8418(12) 0.1961(12) 0.2577(10) 0.113(6) Uani 1 1 d . . . . .
H34A H 0.804857 0.145526 0.253643 0.170 Uiso 1 1 calc R U . . .
H34B H 0.832366 0.222209 0.297489 0.170 Uiso 1 1 calc R U . . .
H34C H 0.902767 0.179386 0.253795 0.170 Uiso 1 1 calc R U . . .
C14 C 0.8149(9) 0.5494(10) 0.1809(5) 0.084(4) Uani 1 1 d . . . . .
H14 H 0.799078 0.544848 0.139477 0.101 Uiso 1 1 calc R U . . .
C9 C 0.7166(14) 0.4039(8) 0.4916(7) 0.109(6) Uani 1 1 d . . . . .
H9A H 0.755132 0.372541 0.518964 0.163 Uiso 1 1 calc R U . . .
H9B H 0.725729 0.384116 0.450009 0.163 Uiso 1 1 calc R U . . .
H9C H 0.656179 0.393951 0.503294 0.163 Uiso 1 1 calc R U . . .
P3 P 0.68005(17) 0.14318(13) 0.42765(10) 0.0528(6) Uani 1 1 d D . . . .
F3 F 0.6759(9) 0.0372(7) 0.4239(7) 0.155(4) Uani 1 1 d D U . . .
F6 F 0.7851(10) 0.140(2) 0.4392(19) 0.527(8) Uani 1 1 d D U . . .
F4 F 0.6735(12) 0.2469(9) 0.4388(10) 0.214(6) Uani 1 1 d D U . . .
F2 F 0.5713(10) 0.1408(16) 0.4203(12) 0.269(6) Uani 1 1 d D U . . .
F1 F 0.6607(17) 0.1303(14) 0.5023(7) 0.258(6) Uani 1 1 d D U . . .
F5 F 0.6942(19) 0.1500(18) 0.3546(8) 0.308(7) Uani 1 1 d 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 P2 2.2699(19) . ?
Ru1 P1 2.2536(19) . ?
Ru1 C4 2.239(9) . ?
Ru1 C1 1.935(8) . ?
Ru1 C8 2.251(8) . ?
Ru1 C7 2.242(8) . ?
Ru1 C5 2.236(9) . ?
Ru1 C6 2.242(8) . ?
Fe1 N5 1.919(7) . ?
Fe1 N4 1.903(8) . ?
Fe1 N7 1.918(9) . ?
Fe1 N1 1.921(8) . ?
Fe1 N2 1.890(9) . ?
P2 C28 1.825(8) . ?
P2 C3 1.850(8) . ?
P2 C22 1.841(8) . ?
P1 C16 1.814(9) . ?
P1 C10 1.826(8) . ?
P1 C2 1.845(9) . ?
S2 C41 1.759(9) . ?
S2 C42 1.763(15) . ?
S1 C35 1.771(11) . ?
S1 C34 1.819(19) . ?
N6 N5 1.380(10) . ?
N6 C41 1.298(13) . ?
N5 C39 1.271(13) . ?
N4 N3 1.355(11) . ?
N4 C37 1.329(14) . ?
C16 C21 1.390(14) . ?
C16 C17 1.385(14) . ?
N7 H7 0.8600 . ?
N7 C41 1.299(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.354(15) . ?
C23 C22 1.359(14) . ?
C10 C11 1.369(15) . ?
C10 C15 1.370(13) . ?
C28 C33 1.373(13) . ?
C28 C29 1.387(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.417(19) . ?
N1 C1 1.179(11) . ?
C33 H33 0.9300 . ?
C33 C32 1.366(16) . ?
C4 H4 0.9300 . ?
C4 C8 1.389(16) . ?
C4 C5 1.402(17) . ?
C38 H38 0.9300 . ?
C38 C37 1.387(15) . ?
C38 C39 1.394(14) . ?
C20 H20 0.9300 . ?
C20 C19 1.41(2) . ?
C20 C21 1.375(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.519(12) . ?
C19 H19 0.9300 . ?
C19 C18 1.34(2) . ?
N3 C35 1.330(16) . ?
C22 C27 1.385(14) . ?
N2 H2 0.8600 . ?
N2 C35 1.287(15) . ?
C32 H32 0.9300 . ?
C32 C31 1.428(18) . ?
C37 C36 1.488(13) . ?
C21 H21 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.28(2) . ?
C12 C11 1.427(17) . ?
C39 C40 1.529(16) . ?
C18 H18 0.9300 . ?
C18 C17 1.390(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.37(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.403(15) . ?
C17 H17 0.9300 . ?
C8 C7 1.413(16) . ?
C8 C9 1.565(16) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C7 H7A 0.9300 . ?
C7 C6 1.413(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.34(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(16) . ?
C31 H31 0.9300 . ?
C31 C30 1.393(17) . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.380(15) . ?
C26 H26 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C6 H6 0.9300 . ?
C30 H30 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.365(18) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C14 H14 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
P3 F3 1.630(11) . ?
P3 F6 1.607(14) . ?
P3 F4 1.612(13) . ?
P3 F2 1.651(15) . ?
P3 F1 1.654(15) . ?
P3 F5 1.600(16) . ?

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
P1 Ru1 P2 83.91(7) . . ?
C4 Ru1 P2 159.4(3) . . ?
C4 Ru1 P1 109.9(3) . . ?
C4 Ru1 C8 36.0(4) . . ?
C4 Ru1 C7 60.7(4) . . ?
C4 Ru1 C6 60.8(4) . . ?
C1 Ru1 P2 90.3(2) . . ?
C1 Ru1 P1 83.4(2) . . ?
C1 Ru1 C4 106.0(4) . . ?
C1 Ru1 C8 92.6(4) . . ?
C1 Ru1 C7 114.3(4) . . ?
C1 Ru1 C5 142.1(4) . . ?
C1 Ru1 C6 150.8(4) . . ?
C8 Ru1 P2 133.3(3) . . ?
C8 Ru1 P1 142.7(3) . . ?
C7 Ru1 P2 101.5(3) . . ?
C7 Ru1 P1 161.2(3) . . ?
C7 Ru1 C8 36.7(4) . . ?
C7 Ru1 C6 36.7(4) . . ?
C5 Ru1 P2 127.5(3) . . ?
C5 Ru1 P1 102.2(3) . . ?
C5 Ru1 C4 36.5(4) . . ?
C5 Ru1 C8 60.3(4) . . ?
C5 Ru1 C7 60.2(4) . . ?
C5 Ru1 C6 35.7(4) . . ?
C6 Ru1 P2 99.0(3) . . ?
C6 Ru1 P1 125.0(3) . . ?
C6 Ru1 C8 61.0(4) . . ?
N5 Fe1 N1 99.4(3) . . ?
N4 Fe1 N5 91.0(3) . . ?
N4 Fe1 N7 150.4(3) . . ?
N4 Fe1 N1 104.1(3) . . ?
N7 Fe1 N5 80.6(4) . . ?
N7 Fe1 N1 105.3(4) . . ?
N2 Fe1 N5 155.2(4) . . ?
N2 Fe1 N4 79.5(4) . . ?
N2 Fe1 N7 96.3(4) . . ?
N2 Fe1 N1 105.2(4) . . ?
C28 P2 Ru1 119.1(3) . . ?
C28 P2 C3 105.0(4) . . ?
C28 P2 C22 100.0(4) . . ?
C3 P2 Ru1 110.7(3) . . ?
C22 P2 Ru1 114.1(3) . . ?
C22 P2 C3 106.7(4) . . ?
C16 P1 Ru1 119.7(3) . . ?
C16 P1 C10 102.6(4) . . ?
C16 P1 C2 103.4(4) . . ?
C10 P1 Ru1 117.3(3) . . ?
C10 P1 C2 104.2(4) . . ?
C2 P1 Ru1 107.8(3) . . ?
C41 S2 C42 103.5(6) . . ?
C35 S1 C34 101.4(7) . . ?
C41 N6 N5 110.6(8) . . ?
N6 N5 Fe1 114.4(6) . . ?
C39 N5 Fe1 127.0(7) . . ?
C39 N5 N6 118.5(8) . . ?
N3 N4 Fe1 117.7(7) . . ?
C37 N4 Fe1 125.7(6) . . ?
C37 N4 N3 116.2(8) . . ?
C21 C16 P1 120.0(7) . . ?
C17 C16 P1 122.5(9) . . ?
C17 C16 C21 117.5(10) . . ?
Fe1 N7 H7 124.1 . . ?
C41 N7 Fe1 111.8(7) . . ?
C41 N7 H7 124.1 . . ?
C24 C23 H23 118.5 . . ?
C24 C23 C22 122.9(11) . . ?
C22 C23 H23 118.5 . . ?
C11 C10 P1 115.4(7) . . ?
C11 C10 C15 120.0(9) . . ?
C15 C10 P1 124.6(8) . . ?
C33 C28 P2 120.6(8) . . ?
C33 C28 C29 120.7(9) . . ?
C29 C28 P2 118.5(6) . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.4(11) . . ?
C25 C24 H24 120.8 . . ?
C1 N1 Fe1 177.1(7) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(11) . . ?
C32 C33 H33 119.9 . . ?
Ru1 C4 H4 121.5 . . ?
C8 C4 Ru1 72.4(5) . . ?
C8 C4 H4 126.2 . . ?
C8 C4 C5 107.6(9) . . ?
C5 C4 Ru1 71.6(5) . . ?
C5 C4 H4 126.2 . . ?
C37 C38 H38 116.2 . . ?
C37 C38 C39 127.5(10) . . ?
C39 C38 H38 116.2 . . ?
N6 C41 S2 119.3(8) . . ?
N7 C41 S2 118.6(8) . . ?
N7 C41 N6 122.1(9) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C21 C20 C19 118.0(11) . . ?
P2 C3 H3A 109.6 . . ?
P2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 P2 110.1(6) . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
N1 C1 Ru1 177.7(7) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(12) . . ?
C18 C19 H19 119.7 . . ?
C35 N3 N4 107.0(8) . . ?
C23 C22 P2 118.7(8) . . ?
C23 C22 C27 119.6(9) . . ?
C27 C22 P2 121.6(7) . . ?
Fe1 N2 H2 123.8 . . ?
C35 N2 Fe1 112.5(9) . . ?
C35 N2 H2 123.8 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.4(10) . . ?
C31 C32 H32 119.8 . . ?
N4 C37 C38 121.3(9) . . ?
N4 C37 C36 120.3(10) . . ?
C38 C37 C36 118.4(10) . . ?
C16 C21 H21 118.8 . . ?
C20 C21 C16 122.3(10) . . ?
C20 C21 H21 118.8 . . ?
C13 C12 H12 117.6 . . ?
C13 C12 C11 124.8(15) . . ?
C11 C12 H12 117.6 . . ?
N5 C39 C38 121.0(10) . . ?
N5 C39 C40 120.5(9) . . ?
C38 C39 C40 118.5(10) . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.3(12) . . ?
C17 C18 H18 119.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(10) . . ?
C26 C25 H25 120.3 . . ?
C22 C27 H27 120.5 . . ?
C22 C27 C26 118.9(11) . . ?
C26 C27 H27 120.5 . . ?
C16 C17 C18 121.0(13) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C4 C8 Ru1 71.5(5) . . ?
C4 C8 C7 107.8(9) . . ?
C4 C8 C9 125.4(13) . . ?
C7 C8 Ru1 71.3(5) . . ?
C7 C8 C9 126.8(13) . . ?
C9 C8 Ru1 124.0(7) . . ?
S2 C42 H42A 109.5 . . ?
S2 C42 H42B 109.5 . . ?
S2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Ru1 C7 H7A 121.9 . . ?
C8 C7 Ru1 72.0(5) . . ?
C8 C7 H7A 126.2 . . ?
C6 C7 Ru1 71.7(5) . . ?
C6 C7 C8 107.7(9) . . ?
C6 C7 H7A 126.2 . . ?
C12 C13 H13 121.4 . . ?
C12 C13 C14 117.3(12) . . ?
C14 C13 H13 121.4 . . ?
Ru1 C5 H5 122.1 . . ?
C4 C5 Ru1 71.9(6) . . ?
C4 C5 H5 125.2 . . ?
C6 C5 Ru1 72.4(5) . . ?
C6 C5 C4 109.5(11) . . ?
C6 C5 H5 125.2 . . ?
C32 C31 H31 121.0 . . ?
C30 C31 C32 118.0(9) . . ?
C30 C31 H31 121.0 . . ?
C10 C11 C12 115.5(12) . . ?
C10 C11 H11 122.3 . . ?
C12 C11 H11 122.3 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(9) . . ?
C30 C29 H29 120.0 . . ?
C25 C26 C27 120.6(11) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Ru1 C6 H6 121.9 . . ?
C7 C6 Ru1 71.6(5) . . ?
C7 C6 H6 126.3 . . ?
C5 C6 Ru1 71.9(5) . . ?
C5 C6 C7 107.4(9) . . ?
C5 C6 H6 126.3 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.7(11) . . ?
C29 C30 H30 119.7 . . ?
P1 C2 H2A 110.0 . . ?
P1 C2 H2B 110.0 . . ?
C3 C2 P1 108.5(6) . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N3 C35 S1 110.2(8) . . ?
N2 C35 S1 127.4(10) . . ?
N2 C35 N3 122.4(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 C15 H15 120.7 . . ?
C14 C15 C10 118.6(11) . . ?
C14 C15 H15 120.7 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 C14 C15 123.2(10) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F3 P3 F2 86.3(9) . . ?
F3 P3 F1 85.6(9) . . ?
F6 P3 F3 90.8(13) . . ?
F6 P3 F4 93.9(13) . . ?
F6 P3 F2 175.4(16) . . ?
F6 P3 F1 91.1(14) . . ?
F4 P3 F3 171.9(9) . . ?
F4 P3 F2 88.5(10) . . ?
F4 P3 F1 87.8(10) . . ?
F2 P3 F1 85.2(11) . . ?
F5 P3 F3 91.2(11) . . ?
F5 P3 F6 91.4(15) . . ?
F5 P3 F4 95.2(12) . . ?
F5 P3 F2 92.2(12) . . ?
F5 P3 F1 176.0(13) . . ?

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 P2 C28 C33 -170.9(7) . . . . ?
Ru1 P2 C28 C29 14.1(8) . . . . ?
Ru1 P2 C3 C2 22.7(7) . . . . ?
Ru1 P2 C22 C23 -78.0(7) . . . . ?
Ru1 P2 C22 C27 97.6(7) . . . . ?
Ru1 P1 C16 C21 -25.7(9) . . . . ?
Ru1 P1 C16 C17 153.0(8) . . . . ?
Ru1 P1 C10 C11 -49.9(11) . . . . ?
Ru1 P1 C10 C15 133.1(10) . . . . ?
Ru1 P1 C2 C3 46.8(7) . . . . ?
Ru1 C4 C8 C7 -62.5(6) . . . . ?
Ru1 C4 C8 C9 119.1(10) . . . . ?
Ru1 C4 C5 C6 63.0(6) . . . . ?
Ru1 C8 C7 C6 -63.2(6) . . . . ?
Ru1 C7 C6 C5 -63.4(6) . . . . ?
Ru1 C5 C6 C7 63.2(6) . . . . ?
Fe1 N5 C39 C38 18.5(14) . . . . ?
Fe1 N5 C39 C40 -162.1(10) . . . . ?
Fe1 N4 N3 C35 5.1(11) . . . . ?
Fe1 N4 C37 C38 -11.4(14) . . . . ?
Fe1 N4 C37 C36 171.6(8) . . . . ?
Fe1 N7 C41 S2 -174.6(4) . . . . ?
Fe1 N7 C41 N6 6.0(11) . . . . ?
Fe1 N2 C35 S1 170.2(6) . . . . ?
Fe1 N2 C35 N3 -9.0(13) . . . . ?
P2 C28 C33 C32 -176.0(8) . . . . ?
P2 C28 C29 C30 175.3(8) . . . . ?
P2 C3 C2 P1 -43.1(8) . . . . ?
P2 C22 C27 C26 -174.7(7) . . . . ?
P1 C16 C21 C20 -178.0(9) . . . . ?
P1 C16 C17 C18 176.1(12) . . . . ?
P1 C10 C11 C12 -174.9(15) . . . . ?
P1 C10 C15 C14 179.7(10) . . . . ?
N6 N5 C39 C38 -166.2(9) . . . . ?
N6 N5 C39 C40 13.2(15) . . . . ?
N5 Fe1 N2 C35 77.5(12) . . . . ?
N5 N6 C41 S2 179.5(6) . . . . ?
N5 N6 C41 N7 -1.2(12) . . . . ?
N4 Fe1 N2 C35 8.5(7) . . . . ?
N4 N3 C35 S1 -176.6(7) . . . . ?
N4 N3 C35 N2 2.7(14) . . . . ?
C16 P1 C10 C11 83.4(11) . . . . ?
C16 P1 C10 C15 -93.6(11) . . . . ?
C16 P1 C2 C3 -80.9(7) . . . . ?
N7 Fe1 N2 C35 158.8(7) . . . . ?
C23 C24 C25 C26 -1.2(16) . . . . ?
C23 C22 C27 C26 0.9(13) . . . . ?
C10 P1 C16 C21 -157.6(8) . . . . ?
C10 P1 C16 C17 21.1(10) . . . . ?
C10 P1 C2 C3 172.1(6) . . . . ?
C10 C15 C14 C13 -2(2) . . . . ?
C28 P2 C3 C2 -107.0(7) . . . . ?
C28 P2 C22 C23 50.3(8) . . . . ?
C28 P2 C22 C27 -134.1(7) . . . . ?
C28 C33 C32 C31 2.1(17) . . . . ?
C28 C29 C30 C31 -0.7(17) . . . . ?
C24 C23 C22 P2 172.3(8) . . . . ?
C24 C23 C22 C27 -3.4(15) . . . . ?
C24 C25 C26 C27 -1.1(16) . . . . ?
N1 Fe1 N2 C35 -93.4(8) . . . . ?
C33 C28 C29 C30 0.4(14) . . . . ?
C33 C32 C31 C30 -2.4(18) . . . . ?
C4 C8 C7 Ru1 62.6(6) . . . . ?
C4 C8 C7 C6 -0.6(10) . . . . ?
C4 C5 C6 Ru1 -62.7(6) . . . . ?
C4 C5 C6 C7 0.6(10) . . . . ?
C41 N6 N5 Fe1 -4.3(9) . . . . ?
C41 N6 N5 C39 179.8(8) . . . . ?
C20 C19 C18 C17 2(3) . . . . ?
C3 P2 C28 C33 -46.4(9) . . . . ?
C3 P2 C28 C29 138.6(7) . . . . ?
C3 P2 C22 C23 159.4(7) . . . . ?
C3 P2 C22 C27 -24.9(8) . . . . ?
C19 C20 C21 C16 1.4(18) . . . . ?
C19 C18 C17 C16 2(2) . . . . ?
N3 N4 C37 C38 176.2(9) . . . . ?
N3 N4 C37 C36 -0.8(13) . . . . ?
C22 P2 C28 C33 64.1(8) . . . . ?
C22 P2 C28 C29 -110.9(7) . . . . ?
C22 P2 C3 C2 147.3(6) . . . . ?
C22 C23 C24 C25 3.5(16) . . . . ?
C22 C27 C26 C25 1.3(15) . . . . ?
C32 C31 C30 C29 1.7(18) . . . . ?
C37 N4 N3 C35 178.1(8) . . . . ?
C37 C38 C39 N5 3.8(18) . . . . ?
C37 C38 C39 C40 -175.6(13) . . . . ?
C21 C16 C17 C18 -5.2(19) . . . . ?
C21 C20 C19 C18 -4(2) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C39 C38 C37 N4 -7.4(18) . . . . ?
C39 C38 C37 C36 169.6(12) . . . . ?
C17 C16 C21 C20 3.3(16) . . . . ?
C8 C4 C5 Ru1 -64.0(6) . . . . ?
C8 C4 C5 C6 -0.9(10) . . . . ?
C8 C7 C6 Ru1 63.5(6) . . . . ?
C8 C7 C6 C5 0.0(9) . . . . ?
C42 S2 C41 N6 2.8(9) . . . . ?
C42 S2 C41 N7 -176.5(8) . . . . ?
C13 C12 C11 C10 -9(3) . . . . ?
C5 C4 C8 Ru1 63.4(6) . . . . ?
C5 C4 C8 C7 0.9(10) . . . . ?
C5 C4 C8 C9 -177.5(9) . . . . ?
C11 C10 C15 C14 3(2) . . . . ?
C11 C12 C13 C14 9(3) . . . . ?
C29 C28 C33 C32 -1.1(15) . . . . ?
C2 P1 C16 C21 94.2(8) . . . . ?
C2 P1 C16 C17 -87.1(10) . . . . ?
C2 P1 C10 C11 -169.0(11) . . . . ?
C2 P1 C10 C15 14.0(11) . . . . ?
C15 C10 C11 C12 2(2) . . . . ?
C34 S1 C35 N3 -176.6(10) . . . . ?
C34 S1 C35 N2 4.1(13) . . . . ?
C9 C8 C7 Ru1 -119.0(10) . . . . ?
C9 C8 C7 C6 177.8(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.002 -0.206 0.105 200.2 83.7 ?
2 -0.002 0.294 0.395 200.2 83.2 ?
3 0.498 0.206 0.605 200.2 83.1 ?
4 0.502 0.706 0.895 200.2 83.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.529
_oxdiff_exptl_absorpt_empirical_full_min 0.759
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(4)
2 0.09(4)

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_cp5ru-feetln4-i
_database_code_depnum_ccdc_archive 'CCDC 2202516'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H58 Fe N7 P2 Ru S2, I'
_chemical_formula_sum            'C48 H58 Fe I N7 P2 Ru S2'
_chemical_formula_weight         1142.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNSClFeRu
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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                   15.5201(5)
_cell_length_b                   15.2285(4)
_cell_length_c                   22.4356(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.738(4)
_cell_angle_gamma                90
_cell_volume                     5077.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.8600
_cell_measurement_theta_min      1.8840
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85524
_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 violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75780
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    4.00    --  -28.00  45.00   0.00  360
  2  ω   -118.00  62.00   0.50    4.00    --  -28.00  45.00  90.00  360
  3  ω   -118.00  62.00   0.50    4.00    --  -28.00  45.00 180.00  360
  4  ω   -118.00  62.00   0.50    4.00    --  -28.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0385179000
_diffrn_orient_matrix_UB_12      -0.0269294000
_diffrn_orient_matrix_UB_13      -0.0038447000
_diffrn_orient_matrix_UB_21      0.0273246000
_diffrn_orient_matrix_UB_22      -0.0380069000
_diffrn_orient_matrix_UB_23      0.0029059000
_diffrn_orient_matrix_UB_31      0.0069188000
_diffrn_orient_matrix_UB_32      0.0001870000
_diffrn_orient_matrix_UB_33      0.0326671000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9706
_reflns_number_total             11636
_reflns_odcompleteness_completeness 95.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.35
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         11636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.040
_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)+(0.0447P)²+3.4153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C47(H47A,H47B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C25(H25), C31(H31), C15(H15), C33(H33), C18(H18), C27(H27),
 C43(H43), C37(H37), C21(H21), C24(H24), C30(H30), C17(H17), C36(H36), C35(H35),
  C28(H28), C29(H29), C34(H34), C16(H16), C23(H23), C22(H22)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C9(H9A,H9B,
 H9C), C12(H12A,H12B,H12C), C45(H45A,H45B,H45C), C41(H41A,H41B,H41C), C48(H48A,
 H48B,H48C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.17904(2) 0.42359(2) 0.74091(2) 0.02562(6) Uani 1 1 d . . . . .
I1 I 0.19992(2) -0.05494(2) 0.73318(2) 0.06430(8) Uani 1 1 d . . . . .
Fe1 Fe 0.38833(3) 0.17578(3) 0.72901(2) 0.03774(10) Uani 1 1 d . . . . .
P1 P 0.29900(4) 0.50338(4) 0.79904(3) 0.03122(14) Uani 1 1 d . . . . .
P2 P 0.21492(4) 0.48814(4) 0.65951(3) 0.03118(14) Uani 1 1 d . . . . .
S2 S 0.26803(7) 0.07483(7) 0.53846(4) 0.0673(3) Uani 1 1 d . . . . .
S1 S 0.44688(10) 0.06601(8) 0.91873(5) 0.0873(4) Uani 1 1 d . . . . .
N1 N 0.31173(16) 0.27609(16) 0.72913(11) 0.0399(5) Uani 1 1 d . . . . .
N5 N 0.43711(17) 0.20663(17) 0.66296(12) 0.0444(6) Uani 1 1 d . . . . .
N4 N 0.49675(16) 0.20516(17) 0.79088(12) 0.0456(6) Uani 1 1 d . . . . .
C26 C 0.16926(19) 0.59670(18) 0.63121(12) 0.0373(6) Uani 1 1 d . . . . .
N6 N 0.39288(18) 0.17661(18) 0.60471(12) 0.0507(6) Uani 1 1 d . . . . .
N7 N 0.3208(2) 0.10174(19) 0.66525(12) 0.0482(6) Uani 1 1 d . . . . .
C1 C 0.26433(16) 0.33331(17) 0.73307(11) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.3795(2) 0.10213(19) 0.79447(13) 0.0517(7) Uani 1 1 d . . . . .
N3 N 0.50851(19) 0.17189(19) 0.84916(12) 0.0538(7) Uani 1 1 d . . . . .
C5 C 0.05764(17) 0.46778(19) 0.77036(12) 0.0356(6) Uani 1 1 d . . . . .
C14 C 0.27844(18) 0.59718(18) 0.84479(12) 0.0354(6) Uani 1 1 d . . . . .
C4 C 0.10123(17) 0.39718(18) 0.81017(12) 0.0339(5) Uani 1 1 d . . . . .
C3 C 0.33722(18) 0.5077(2) 0.68450(13) 0.0407(6) Uani 1 1 d . . . . .
H3A H 0.369176 0.452439 0.687312 0.049 Uiso 1 1 calc R U . . .
H3B H 0.354002 0.544748 0.654463 0.049 Uiso 1 1 calc R U . . .
C7 C 0.05342(17) 0.3435(2) 0.70998(13) 0.0386(6) Uani 1 1 d . . . . .
C20 C 0.38282(18) 0.44421(18) 0.85977(12) 0.0363(6) Uani 1 1 d . . . . .
C19 C 0.2825(2) 0.5855(2) 0.90714(13) 0.0418(6) Uani 1 1 d . . . . .
H19 H 0.299292 0.531230 0.925857 0.050 Uiso 1 1 calc R U . . .
C8 C 0.09893(18) 0.32151(18) 0.77371(13) 0.0372(6) Uani 1 1 d . . . . .
C6 C 0.02662(17) 0.4331(2) 0.70905(13) 0.0389(6) Uani 1 1 d . . . . .
C25 C 0.3627(2) 0.3629(2) 0.87946(13) 0.0438(7) Uani 1 1 d . . . . .
H25 H 0.308880 0.335676 0.858476 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1261(2) 0.6453(2) 0.66604(14) 0.0425(6) Uani 1 1 d . . . . .
H31 H 0.117007 0.621150 0.701796 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0355(2) 0.5552(2) 0.79305(16) 0.0503(8) Uani 1 1 d . . . . .
H10A H 0.086746 0.576758 0.824827 0.075 Uiso 1 1 calc R U . . .
H10B H -0.014486 0.548870 0.809842 0.075 Uiso 1 1 calc R U . . .
H10C H 0.020089 0.596030 0.758997 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1926(2) 0.42515(18) 0.58748(12) 0.0374(6) Uani 1 1 d . . . . .
C15 C 0.2534(2) 0.67969(19) 0.81876(15) 0.0471(7) Uani 1 1 d . . . . .
H15 H 0.250931 0.689449 0.777387 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3620(2) 0.5526(2) 0.74792(13) 0.0444(7) Uani 1 1 d . . . . .
H2A H 0.348106 0.614746 0.742491 0.053 Uiso 1 1 calc R U . . .
H2B H 0.426100 0.546677 0.767622 0.053 Uiso 1 1 calc R U . . .
C46 C 0.3302(2) 0.1202(2) 0.61030(14) 0.0478(7) Uani 1 1 d . . . . .
C33 C 0.2541(2) 0.3660(2) 0.57642(14) 0.0541(8) Uani 1 1 d . . . . .
H33 H 0.310320 0.359802 0.605288 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2619(2) 0.6536(2) 0.94168(15) 0.0538(8) Uani 1 1 d . . . . .
H18 H 0.265121 0.644792 0.983285 0.065 Uiso 1 1 calc R U . . .
C27 C 0.1803(2) 0.6333(2) 0.57704(15) 0.0538(8) Uani 1 1 d . . . . .
H27 H 0.208862 0.601521 0.552822 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4417(2) 0.1164(2) 0.84733(15) 0.0521(8) Uani 1 1 d . . . . .
C44 C 0.5021(2) 0.2664(2) 0.66669(16) 0.0530(8) Uani 1 1 d . . . . .
C43 C 0.5546(2) 0.2948(2) 0.72518(18) 0.0577(9) Uani 1 1 d . . . . .
H43 H 0.594288 0.340368 0.724538 0.069 Uiso 1 1 calc R U . . .
C37 C 0.1086(2) 0.4315(2) 0.54369(14) 0.0493(7) Uani 1 1 d . . . . .
H37 H 0.066253 0.470634 0.550274 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1318(2) 0.2313(2) 0.79748(16) 0.0513(8) Uani 1 1 d . . . . .
H13A H 0.184436 0.236616 0.832474 0.077 Uiso 1 1 calc R U . . .
H13B H 0.146259 0.198603 0.765059 0.077 Uiso 1 1 calc R U . . .
H13C H 0.085484 0.201195 0.810034 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4645(2) 0.4829(2) 0.89123(15) 0.0529(8) Uani 1 1 d . . . . .
H21 H 0.479713 0.537374 0.878447 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4215(2) 0.3209(2) 0.93010(15) 0.0570(8) Uani 1 1 d . . . . .
H24 H 0.406891 0.266382 0.943166 0.068 Uiso 1 1 calc R U . . .
C30 C 0.0962(2) 0.7302(2) 0.64818(16) 0.0537(8) Uani 1 1 d . . . . .
H30 H 0.068836 0.763159 0.672575 0.064 Uiso 1 1 calc R U . . .
C11 C -0.0361(2) 0.4791(3) 0.65458(15) 0.0566(9) Uani 1 1 d . . . . .
H11A H -0.020887 0.540261 0.655798 0.085 Uiso 1 1 calc R U . . .
H11B H -0.096842 0.472704 0.656413 0.085 Uiso 1 1 calc R U . . .
H11C H -0.030813 0.453645 0.616636 0.085 Uiso 1 1 calc R U . . .
C9 C 0.1292(2) 0.4008(2) 0.88011(14) 0.0501(7) Uani 1 1 d . . . . .
H9A H 0.078729 0.386154 0.894889 0.075 Uiso 1 1 calc R U . . .
H9B H 0.149678 0.458883 0.893650 0.075 Uiso 1 1 calc R U . . .
H9C H 0.176915 0.359508 0.896433 0.075 Uiso 1 1 calc R U . . .
C42 C 0.5564(2) 0.2651(2) 0.78413(16) 0.0524(8) Uani 1 1 d . . . . .
C17 C 0.2367(3) 0.7340(2) 0.91464(18) 0.0621(9) Uani 1 1 d . . . . .
H17 H 0.222666 0.779639 0.937819 0.075 Uiso 1 1 calc R U . . .
C36 C 0.0873(3) 0.3803(2) 0.49044(15) 0.0618(9) Uani 1 1 d . . . . .
H36 H 0.030595 0.384560 0.461809 0.074 Uiso 1 1 calc R U . . .
C35 C 0.1493(3) 0.3239(2) 0.48008(16) 0.0705(11) Uani 1 1 d . . . . .
H35 H 0.135413 0.290413 0.443870 0.085 Uiso 1 1 calc R U . . .
C28 C 0.1487(3) 0.7170(3) 0.55929(18) 0.0665(10) Uani 1 1 d . . . . .
H28 H 0.155701 0.741031 0.522862 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1072(3) 0.7649(2) 0.59484(18) 0.0626(9) Uani 1 1 d . . . . .
H29 H 0.086416 0.821203 0.582503 0.075 Uiso 1 1 calc R U . . .
C34 C 0.2321(3) 0.3161(3) 0.52266(17) 0.0738(12) Uani 1 1 d . . . . .
H34 H 0.273956 0.276879 0.515406 0.089 Uiso 1 1 calc R U . . .
C16 C 0.2322(3) 0.7470(2) 0.85289(18) 0.0603(9) Uani 1 1 d . . . . .
H16 H 0.214836 0.801353 0.834377 0.072 Uiso 1 1 calc R U . . .
C12 C 0.0291(2) 0.2800(2) 0.65628(15) 0.0587(9) Uani 1 1 d . . . . .
H12A H 0.028240 0.310305 0.618585 0.088 Uiso 1 1 calc R U . . .
H12B H -0.029246 0.255579 0.652436 0.088 Uiso 1 1 calc R U . . .
H12C H 0.072884 0.233697 0.663589 0.088 Uiso 1 1 calc R U . . .
C45 C 0.5201(3) 0.3000(3) 0.6088(2) 0.0808(13) Uani 1 1 d . . . . .
H45A H 0.544184 0.253512 0.589461 0.121 Uiso 1 1 calc R U . . .
H45B H 0.562748 0.347330 0.619160 0.121 Uiso 1 1 calc R U . . .
H45C H 0.465043 0.320831 0.580469 0.121 Uiso 1 1 calc R U . . .
C23 C 0.5011(3) 0.3608(3) 0.96049(17) 0.0703(11) Uani 1 1 d . . . . .
H23 H 0.540579 0.333244 0.994515 0.084 Uiso 1 1 calc R U . . .
C41 C 0.6269(3) 0.2985(3) 0.8406(2) 0.0825(13) Uani 1 1 d . . . . .
H41A H 0.598242 0.326524 0.868193 0.124 Uiso 1 1 calc R U . . .
H41B H 0.664828 0.339980 0.828042 0.124 Uiso 1 1 calc R U . . .
H41C H 0.662666 0.250147 0.861704 0.124 Uiso 1 1 calc R U . . .
C47 C 0.1747(3) 0.0216(3) 0.5557(2) 0.0825(13) Uani 1 1 d . . . . .
H47A H 0.147691 -0.019366 0.522495 0.099 Uiso 1 1 calc R U . . .
H47B H 0.197103 -0.012010 0.593791 0.099 Uiso 1 1 calc R U . . .
C22 C 0.5230(2) 0.4412(3) 0.94108(18) 0.0715(11) Uani 1 1 d . . . . .
H22 H 0.577528 0.467504 0.961708 0.086 Uiso 1 1 calc R U . . .
C39 C 0.3335(4) 0.0220(4) 0.9061(2) 0.114(2) Uani 1 1 d . . . . .
H39A H 0.290694 0.069973 0.895259 0.137 Uiso 1 1 calc R U . . .
H39B H 0.320528 -0.018053 0.870990 0.137 Uiso 1 1 calc R U . . .
C48 C 0.1038(4) 0.0835(5) 0.5632(3) 0.121(2) Uani 1 1 d . . . . .
H48A H 0.083236 0.119136 0.526558 0.181 Uiso 1 1 calc R U . . .
H48B H 0.128336 0.120486 0.598702 0.181 Uiso 1 1 calc R U . . .
H48C H 0.054138 0.050603 0.569206 0.181 Uiso 1 1 calc R U . . .
C38 C 0.3204(5) -0.0249(4) 0.9607(3) 0.123(2) Uani 1 1 d . . . . .
H38A H 0.258507 -0.042207 0.952026 0.185 Uiso 1 1 calc R U . . .
H38B H 0.336004 0.013304 0.996225 0.185 Uiso 1 1 calc R U . . .
H38C H 0.358041 -0.076037 0.969120 0.185 Uiso 1 1 calc R U . . .
H2 H 0.342(3) 0.064(3) 0.796(2) 0.091(16) Uiso 1 1 d . . . . .
H7 H 0.286(3) 0.068(2) 0.6708(18) 0.058(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2902(7) . ?
Ru1 P2 2.2798(7) . ?
Ru1 C1 1.951(3) . ?
Ru1 C5 2.271(3) . ?
Ru1 C4 2.262(2) . ?
Ru1 C7 2.234(3) . ?
Ru1 C8 2.243(3) . ?
Ru1 C6 2.270(3) . ?
Fe1 N1 1.936(2) . ?
Fe1 N5 1.907(2) . ?
Fe1 N4 1.901(3) . ?
Fe1 N7 1.885(3) . ?
Fe1 N2 1.884(3) . ?
P1 C14 1.840(3) . ?
P1 C20 1.827(3) . ?
P1 C2 1.865(3) . ?
P2 C26 1.838(3) . ?
P2 C3 1.842(3) . ?
P2 C32 1.825(3) . ?
S2 C46 1.764(3) . ?
S2 C47 1.796(5) . ?
S1 C40 1.757(3) . ?
S1 C39 1.827(6) . ?
N1 C1 1.160(3) . ?
N5 N6 1.368(4) . ?
N5 C44 1.344(4) . ?
N4 N3 1.365(4) . ?
N4 C42 1.339(4) . ?
C26 C31 1.381(4) . ?
C26 C27 1.392(4) . ?
N6 C46 1.331(4) . ?
N7 C46 1.313(4) . ?
N7 H7 0.78(4) . ?
N2 C40 1.314(4) . ?
N2 H2 0.83(5) . ?
N3 C40 1.329(4) . ?
C5 C4 1.436(4) . ?
C5 C6 1.422(4) . ?
C5 C10 1.501(4) . ?
C14 C19 1.393(4) . ?
C14 C15 1.393(4) . ?
C4 C8 1.408(4) . ?
C4 C9 1.504(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.525(4) . ?
C7 C8 1.440(4) . ?
C7 C6 1.425(4) . ?
C7 C12 1.505(4) . ?
C20 C25 1.380(4) . ?
C20 C21 1.392(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.386(4) . ?
C8 C13 1.508(4) . ?
C6 C11 1.499(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.391(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.393(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C32 C33 1.386(4) . ?
C32 C37 1.391(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.383(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.373(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(5) . ?
C44 C43 1.399(5) . ?
C44 C45 1.496(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.391(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.384(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.376(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.369(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.363(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C42 C41 1.505(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.361(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.368(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(5) . ?
C29 H29 0.9300 . ?
C34 H34 0.9300 . ?
C16 H16 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.376(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.496(7) . ?
C22 H22 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.482(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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
P2 Ru1 P1 83.18(2) . . ?
C1 Ru1 P1 87.93(7) . . ?
C1 Ru1 P2 84.43(7) . . ?
C1 Ru1 C5 151.20(10) . . ?
C1 Ru1 C4 116.55(10) . . ?
C1 Ru1 C7 98.12(11) . . ?
C1 Ru1 C8 89.76(10) . . ?
C1 Ru1 C6 133.55(11) . . ?
C5 Ru1 P1 106.48(7) . . ?
C5 Ru1 P2 121.32(7) . . ?
C4 Ru1 P1 102.15(7) . . ?
C4 Ru1 P2 158.27(7) . . ?
C4 Ru1 C5 36.95(10) . . ?
C4 Ru1 C6 60.90(10) . . ?
C7 Ru1 P1 163.78(7) . . ?
C7 Ru1 P2 112.28(7) . . ?
C7 Ru1 C5 61.92(10) . . ?
C7 Ru1 C4 61.68(10) . . ?
C7 Ru1 C8 37.53(10) . . ?
C7 Ru1 C6 36.88(10) . . ?
C8 Ru1 P1 128.13(7) . . ?
C8 Ru1 P2 148.00(7) . . ?
C8 Ru1 C5 61.65(10) . . ?
C8 Ru1 C4 36.41(10) . . ?
C8 Ru1 C6 61.43(10) . . ?
C6 Ru1 P1 138.41(8) . . ?
C6 Ru1 P2 101.13(7) . . ?
C6 Ru1 C5 36.49(10) . . ?
N5 Fe1 N1 100.84(10) . . ?
N4 Fe1 N1 103.18(10) . . ?
N4 Fe1 N5 92.49(11) . . ?
N7 Fe1 N1 105.39(11) . . ?
N7 Fe1 N5 79.40(12) . . ?
N7 Fe1 N4 151.27(12) . . ?
N2 Fe1 N1 106.63(12) . . ?
N2 Fe1 N5 152.46(12) . . ?
N2 Fe1 N4 79.55(12) . . ?
N2 Fe1 N7 94.94(13) . . ?
C14 P1 Ru1 119.11(9) . . ?
C14 P1 C2 103.69(13) . . ?
C20 P1 Ru1 116.76(9) . . ?
C20 P1 C14 99.65(12) . . ?
C20 P1 C2 105.67(14) . . ?
C2 P1 Ru1 110.31(9) . . ?
C26 P2 Ru1 120.38(9) . . ?
C26 P2 C3 102.73(14) . . ?
C3 P2 Ru1 107.10(9) . . ?
C32 P2 Ru1 117.05(9) . . ?
C32 P2 C26 102.17(12) . . ?
C32 P2 C3 105.72(13) . . ?
C46 S2 C47 104.03(18) . . ?
C40 S1 C39 103.27(19) . . ?
C1 N1 Fe1 174.8(2) . . ?
N6 N5 Fe1 117.2(2) . . ?
C44 N5 Fe1 125.3(2) . . ?
C44 N5 N6 116.6(3) . . ?
N3 N4 Fe1 117.3(2) . . ?
C42 N4 Fe1 125.0(2) . . ?
C42 N4 N3 117.1(3) . . ?
C31 C26 P2 119.2(2) . . ?
C31 C26 C27 118.7(3) . . ?
C27 C26 P2 122.0(2) . . ?
C46 N6 N5 107.8(3) . . ?
Fe1 N7 H7 122(3) . . ?
C46 N7 Fe1 113.4(2) . . ?
C46 N7 H7 124(3) . . ?
N1 C1 Ru1 176.1(2) . . ?
Fe1 N2 H2 131(3) . . ?
C40 N2 Fe1 113.9(3) . . ?
C40 N2 H2 114(3) . . ?
C40 N3 N4 108.6(3) . . ?
C4 C5 Ru1 71.18(14) . . ?
C4 C5 C10 124.5(3) . . ?
C6 C5 Ru1 71.73(15) . . ?
C6 C5 C4 106.9(2) . . ?
C6 C5 C10 127.7(3) . . ?
C10 C5 Ru1 130.7(2) . . ?
C19 C14 P1 119.8(2) . . ?
C15 C14 P1 122.6(2) . . ?
C15 C14 C19 117.5(3) . . ?
C5 C4 Ru1 71.87(14) . . ?
C5 C4 C9 124.4(3) . . ?
C8 C4 Ru1 71.06(15) . . ?
C8 C4 C5 108.8(2) . . ?
C8 C4 C9 126.0(3) . . ?
C9 C4 Ru1 131.29(19) . . ?
P2 C3 H3A 110.0 . . ?
P2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C2 C3 P2 108.49(19) . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C8 C7 Ru1 71.57(14) . . ?
C8 C7 C12 125.7(3) . . ?
C6 C7 Ru1 72.94(15) . . ?
C6 C7 C8 107.1(2) . . ?
C6 C7 C12 126.8(3) . . ?
C12 C7 Ru1 126.5(2) . . ?
C25 C20 P1 120.2(2) . . ?
C25 C20 C21 118.3(3) . . ?
C21 C20 P1 121.2(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C4 C8 Ru1 72.52(15) . . ?
C4 C8 C7 108.1(2) . . ?
C4 C8 C13 126.2(3) . . ?
C7 C8 Ru1 70.91(15) . . ?
C7 C8 C13 125.6(3) . . ?
C13 C8 Ru1 125.8(2) . . ?
C5 C6 Ru1 71.78(14) . . ?
C5 C6 C7 109.0(2) . . ?
C5 C6 C11 125.1(3) . . ?
C7 C6 Ru1 70.19(15) . . ?
C7 C6 C11 125.3(3) . . ?
C11 C6 Ru1 131.3(2) . . ?
C20 C25 H25 119.4 . . ?
C20 C25 C24 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C31 H31 119.6 . . ?
C26 C31 C30 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C33 C32 P2 122.4(2) . . ?
C33 C32 C37 118.2(3) . . ?
C37 C32 P2 119.3(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
P1 C2 H2A 109.4 . . ?
P1 C2 H2B 109.4 . . ?
C3 C2 P1 110.97(19) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N6 C46 S2 112.9(2) . . ?
N7 C46 S2 126.5(3) . . ?
N7 C46 N6 120.6(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
N2 C40 S1 125.4(3) . . ?
N2 C40 N3 119.8(3) . . ?
N3 C40 S1 114.8(2) . . ?
N5 C44 C43 119.5(3) . . ?
N5 C44 C45 120.2(3) . . ?
C43 C44 C45 120.3(3) . . ?
C44 C43 H43 115.2 . . ?
C42 C43 C44 129.6(3) . . ?
C42 C43 H43 115.2 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.9(3) . . ?
C36 C37 H37 119.6 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C42 C43 120.3(3) . . ?
N4 C42 C41 119.6(3) . . ?
C43 C42 C41 120.1(3) . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S2 C47 H47A 108.8 . . ?
S2 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 S2 113.9(4) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
S1 C39 H39A 108.8 . . ?
S1 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C38 C39 S1 113.8(4) . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C14 C19 94.3(2) . . . . ?
Ru1 P1 C14 C15 -81.8(3) . . . . ?
Ru1 P1 C20 C25 -16.0(3) . . . . ?
Ru1 P1 C20 C21 170.1(2) . . . . ?
Ru1 P1 C2 C3 -16.8(3) . . . . ?
Ru1 P2 C26 C31 11.2(3) . . . . ?
Ru1 P2 C26 C27 -171.8(2) . . . . ?
Ru1 P2 C3 C2 -49.1(2) . . . . ?
Ru1 P2 C32 C33 -86.9(3) . . . . ?
Ru1 P2 C32 C37 88.4(2) . . . . ?
Ru1 C5 C4 C8 -61.80(18) . . . . ?
Ru1 C5 C4 C9 128.1(3) . . . . ?
Ru1 C5 C6 C7 60.61(18) . . . . ?
Ru1 C5 C6 C11 -128.2(3) . . . . ?
Ru1 C4 C8 C7 -62.40(18) . . . . ?
Ru1 C4 C8 C13 121.9(3) . . . . ?
Ru1 C7 C8 C4 63.44(18) . . . . ?
Ru1 C7 C8 C13 -120.9(3) . . . . ?
Ru1 C7 C6 C5 -61.60(18) . . . . ?
Ru1 C7 C6 C11 127.2(3) . . . . ?
Fe1 N5 N6 C46 -8.8(3) . . . . ?
Fe1 N5 C44 C43 16.2(4) . . . . ?
Fe1 N5 C44 C45 -165.9(3) . . . . ?
Fe1 N4 N3 C40 6.6(3) . . . . ?
Fe1 N4 C42 C43 -16.7(4) . . . . ?
Fe1 N4 C42 C41 164.9(3) . . . . ?
Fe1 N7 C46 S2 -171.74(17) . . . . ?
Fe1 N7 C46 N6 9.9(4) . . . . ?
Fe1 N2 C40 S1 174.19(19) . . . . ?
Fe1 N2 C40 N3 -7.0(4) . . . . ?
P1 C14 C19 C18 -176.0(2) . . . . ?
P1 C14 C15 C16 175.3(3) . . . . ?
P1 C20 C25 C24 -172.9(3) . . . . ?
P1 C20 C21 C22 173.3(3) . . . . ?
P2 C26 C31 C30 175.6(2) . . . . ?
P2 C26 C27 C28 -176.7(3) . . . . ?
P2 C3 C2 P1 41.0(3) . . . . ?
P2 C32 C33 C34 176.3(3) . . . . ?
P2 C32 C37 C36 -175.7(3) . . . . ?
N1 Fe1 N7 C46 87.5(2) . . . . ?
N1 Fe1 N2 C40 -92.9(3) . . . . ?
N5 Fe1 N7 C46 -10.9(2) . . . . ?
N5 Fe1 N2 C40 82.9(4) . . . . ?
N5 N6 C46 S2 -179.37(19) . . . . ?
N5 N6 C46 N7 -0.8(4) . . . . ?
N5 C44 C43 C42 6.1(5) . . . . ?
N4 Fe1 N7 C46 -86.5(3) . . . . ?
N4 Fe1 N2 C40 7.9(2) . . . . ?
N4 N3 C40 S1 179.3(2) . . . . ?
N4 N3 C40 N2 0.3(4) . . . . ?
C26 P2 C3 C2 78.6(2) . . . . ?
C26 P2 C32 C33 139.4(3) . . . . ?
C26 P2 C32 C37 -45.4(3) . . . . ?
C26 C31 C30 C29 1.9(5) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
N6 N5 C44 C43 -175.1(3) . . . . ?
N6 N5 C44 C45 2.9(4) . . . . ?
N7 Fe1 N2 C40 159.4(3) . . . . ?
N2 Fe1 N7 C46 -163.7(2) . . . . ?
N3 N4 C42 C43 173.0(3) . . . . ?
N3 N4 C42 C41 -5.5(4) . . . . ?
C5 C4 C8 Ru1 62.31(18) . . . . ?
C5 C4 C8 C7 -0.1(3) . . . . ?
C5 C4 C8 C13 -175.7(3) . . . . ?
C14 P1 C20 C25 113.7(2) . . . . ?
C14 P1 C20 C21 -60.2(3) . . . . ?
C14 P1 C2 C3 -145.4(2) . . . . ?
C14 C19 C18 C17 0.2(5) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C4 C5 C6 Ru1 -62.90(17) . . . . ?
C4 C5 C6 C7 -2.3(3) . . . . ?
C4 C5 C6 C11 168.9(3) . . . . ?
C3 P2 C26 C31 -107.6(2) . . . . ?
C3 P2 C26 C27 69.4(3) . . . . ?
C3 P2 C32 C33 32.3(3) . . . . ?
C3 P2 C32 C37 -152.5(2) . . . . ?
C20 P1 C14 C19 -33.8(2) . . . . ?
C20 P1 C14 C15 150.1(3) . . . . ?
C20 P1 C2 C3 110.3(2) . . . . ?
C20 C25 C24 C23 -0.6(5) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C19 C14 C15 C16 -0.9(5) . . . . ?
C19 C18 C17 C16 -0.2(6) . . . . ?
C8 C7 C6 Ru1 63.85(17) . . . . ?
C8 C7 C6 C5 2.2(3) . . . . ?
C8 C7 C6 C11 -169.0(3) . . . . ?
C6 C5 C4 Ru1 63.26(17) . . . . ?
C6 C5 C4 C8 1.5(3) . . . . ?
C6 C5 C4 C9 -168.6(2) . . . . ?
C6 C7 C8 Ru1 -64.76(18) . . . . ?
C6 C7 C8 C4 -1.3(3) . . . . ?
C6 C7 C8 C13 174.4(3) . . . . ?
C25 C20 C21 C22 -0.7(5) . . . . ?
C25 C24 C23 C22 -0.3(6) . . . . ?
C31 C26 C27 C28 0.3(5) . . . . ?
C31 C30 C29 C28 -1.0(6) . . . . ?
C10 C5 C4 Ru1 -127.0(3) . . . . ?
C10 C5 C4 C8 171.2(3) . . . . ?
C10 C5 C4 C9 1.1(4) . . . . ?
C10 C5 C6 Ru1 127.8(3) . . . . ?
C10 C5 C6 C7 -171.6(3) . . . . ?
C10 C5 C6 C11 -0.4(4) . . . . ?
C32 P2 C26 C31 142.9(2) . . . . ?
C32 P2 C26 C27 -40.0(3) . . . . ?
C32 P2 C3 C2 -174.6(2) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C32 C37 C36 C35 -0.9(6) . . . . ?
C15 C14 C19 C18 0.3(4) . . . . ?
C2 P1 C14 C19 -142.7(2) . . . . ?
C2 P1 C14 C15 41.2(3) . . . . ?
C2 P1 C20 C25 -139.0(2) . . . . ?
C2 P1 C20 C21 47.1(3) . . . . ?
C46 S2 C47 C48 75.6(4) . . . . ?
C33 C32 C37 C36 -0.3(5) . . . . ?
C18 C17 C16 C15 -0.3(6) . . . . ?
C27 C26 C31 C30 -1.6(5) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C40 S1 C39 C38 179.8(5) . . . . ?
C44 N5 N6 C46 -178.5(3) . . . . ?
C44 C43 C42 N4 -5.9(6) . . . . ?
C44 C43 C42 C41 172.5(4) . . . . ?
C37 C32 C33 C34 1.0(5) . . . . ?
C37 C36 C35 C34 1.4(6) . . . . ?
C21 C20 C25 C24 1.1(5) . . . . ?
C24 C23 C22 C21 0.7(7) . . . . ?
C9 C4 C8 Ru1 -127.8(3) . . . . ?
C9 C4 C8 C7 169.8(3) . . . . ?
C9 C4 C8 C13 -5.9(4) . . . . ?
C42 N4 N3 C40 177.7(3) . . . . ?
C36 C35 C34 C33 -0.6(7) . . . . ?
C12 C7 C8 Ru1 122.1(3) . . . . ?
C12 C7 C8 C4 -174.4(3) . . . . ?
C12 C7 C8 C13 1.3(4) . . . . ?
C12 C7 C6 Ru1 -123.1(3) . . . . ?
C12 C7 C6 C5 175.3(3) . . . . ?
C12 C7 C6 C11 4.1(5) . . . . ?
C45 C44 C43 C42 -171.8(4) . . . . ?
C47 S2 C46 N6 -167.9(3) . . . . ?
C47 S2 C46 N7 13.6(4) . . . . ?
C39 S1 C40 N2 -17.1(4) . . . . ?
C39 S1 C40 N3 164.0(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_full_min 0.878
####################################################################### 
# 
# 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_cp5ru-fe
_database_code_depnum_ccdc_archive 'CCDC 2215477'
loop_
_audit_author_name
_audit_author_address
'He Yong'
;fujian
China
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H54 Fe N7 P2 Ru S2, I'
_chemical_formula_sum            'C46 H54 Fe I N7 P2 Ru S2'
_chemical_formula_weight         1114.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONIRuFeS
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   11.2180(3)
_cell_length_b                   19.4971(4)
_cell_length_c                   22.9165(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.516(2)
_cell_angle_gamma                90
_cell_volume                     4943.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.4740
_cell_measurement_theta_min      2.1640
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74714
_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 violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41037
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00   0.00  360
  2  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00  90.00  360
  3  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00 180.00  360
  4  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193331000
_diffrn_orient_matrix_UB_12      -0.0213061000
_diffrn_orient_matrix_UB_13      0.0217271000
_diffrn_orient_matrix_UB_21      -0.0399840000
_diffrn_orient_matrix_UB_22      -0.0172844000
_diffrn_orient_matrix_UB_23      -0.0224273000
_diffrn_orient_matrix_UB_31      0.0462352000
_diffrn_orient_matrix_UB_32      -0.0238958000
_diffrn_orient_matrix_UB_33      -0.0031481000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                13327
_reflns_number_total             13810
_reflns_odcompleteness_completeness 96.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.27
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.008(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         13810
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.017
_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)+(0.0322P)²+1.9957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.008(10)
 -0.008(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N2(H2), C31(H31), C27(H27), C37(H37), C36(H36), C42(H42), C33(H33),
 C16(H16), C34(H34), C15(H15), C30(H30), C19(H19), C35(H35), C29(H29), C25(H25),
  C24(H24), C23(H23), C22(H22), C21(H21), C28(H28), C18(H18), C17(H17)
3.c Fitted hexagon refined as free rotating group:
 C25(C24,C23,C22,C21,C20)
3.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C11(H11A,H11B,H11C), C46(H46A,H46B,
 H46C), C10(H10A,H10B,H10C), C38(H38A,H38B,H38C), C9(H9A,H9B,H9C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.54373(2) 0.63564(2) 0.56484(2) 0.03008(5) Uani 1 1 d . . . . .
I1 I 0.74725(3) 0.37695(2) 0.38071(2) 0.07009(9) Uani 1 1 d . . . . .
Fe1 Fe 0.41743(3) 0.68035(2) 0.34653(2) 0.02618(7) Uani 1 1 d . . . . .
P2 P 0.71863(6) 0.59663(4) 0.53780(3) 0.03325(13) Uani 1 1 d . . . . .
P1 P 0.47909(7) 0.52671(4) 0.53774(3) 0.03653(14) Uani 1 1 d . . . . .
S1 S 0.02302(7) 0.64511(5) 0.30667(5) 0.0590(2) Uani 1 1 d . . . . .
S2 S 0.65578(9) 0.84223(5) 0.29518(6) 0.0671(3) Uani 1 1 d . . . . .
N3 N 0.2304(2) 0.58456(14) 0.31351(12) 0.0396(5) Uani 1 1 d . . . . .
N7 N 0.4663(2) 0.76851(12) 0.32411(11) 0.0355(5) Uani 1 1 d . . . . .
H7 H 0.421221 0.804344 0.322737 0.043 Uiso 1 1 calc R U . . .
N6 N 0.6379(2) 0.71122(13) 0.30857(11) 0.0376(5) Uani 1 1 d . . . . .
N2 N 0.2506(2) 0.70117(13) 0.32927(11) 0.0362(5) Uani 1 1 d . . . . .
H2 H 0.222654 0.742264 0.329037 0.043 Uiso 1 1 calc R U . . .
N4 N 0.35271(19) 0.59187(11) 0.32426(10) 0.0309(4) Uani 1 1 d . . . . .
N5 N 0.56721(19) 0.65804(11) 0.32128(10) 0.0302(4) Uani 1 1 d . . . . .
C31 C 0.8050(3) 0.52455(19) 0.64268(15) 0.0483(7) Uani 1 1 d . . . . .
H31 H 0.736122 0.540071 0.656268 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9316(4) 0.5201(2) 0.56832(19) 0.0605(10) Uani 1 1 d . . . . .
H27 H 0.947527 0.532769 0.531249 0.073 Uiso 1 1 calc R U . . .
C32 C 0.8165(3) 0.66162(16) 0.51242(13) 0.0383(6) Uani 1 1 d . . . . .
C37 C 0.9222(3) 0.6840(2) 0.54863(17) 0.0520(8) Uani 1 1 d . . . . .
H37 H 0.946594 0.663633 0.585379 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8262(3) 0.54421(16) 0.58746(14) 0.0421(6) Uani 1 1 d . . . . .
C36 C 0.9906(3) 0.7362(2) 0.5300(2) 0.0645(10) Uani 1 1 d . . . . .
H36 H 1.059964 0.751055 0.554660 0.077 Uiso 1 1 calc R U . . .
N1 N 0.4631(2) 0.67229(13) 0.43186(10) 0.0357(5) Uani 1 1 d . . . . .
C1 C 0.4947(2) 0.65800(14) 0.48124(12) 0.0316(5) Uani 1 1 d . . . . .
C43 C 0.6142(2) 0.59476(15) 0.32128(12) 0.0335(5) Uani 1 1 d . . . . .
C42 C 0.5431(2) 0.53688(14) 0.32600(12) 0.0350(5) Uani 1 1 d . . . . .
H42 H 0.583618 0.495104 0.330017 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5728(4) 0.4920(2) 0.48457(18) 0.0570(9) Uani 1 1 d . . . . .
H2A H 0.605396 0.447895 0.498978 0.068 Uiso 1 1 calc R U . . .
H2B H 0.521195 0.484300 0.446811 0.068 Uiso 1 1 calc R U . . .
C33 C 0.7819(3) 0.6943(2) 0.45856(16) 0.0521(8) Uani 1 1 d . . . . .
H33 H 0.710390 0.681506 0.434447 0.062 Uiso 1 1 calc R U . . .
C39 C 0.1812(2) 0.64656(16) 0.31761(13) 0.0371(6) Uani 1 1 d . . . . .
C40 C 0.3565(3) 0.46590(16) 0.32362(17) 0.0484(7) Uani 1 1 d . . . . .
H40A H 0.309129 0.459019 0.285180 0.073 Uiso 1 1 calc R U . . .
H40B H 0.304683 0.464753 0.353020 0.073 Uiso 1 1 calc R U . . .
H40C H 0.415944 0.430221 0.331508 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4459(3) 0.72875(18) 0.59056(15) 0.0477(7) Uani 1 1 d . . . . .
C16 C 0.1282(4) 0.5611(3) 0.45551(18) 0.0655(11) Uani 1 1 d . . . . .
H16 H 0.077250 0.598578 0.446472 0.079 Uiso 1 1 calc R U . . .
C44 C 0.7441(3) 0.58595(19) 0.31453(18) 0.0518(8) Uani 1 1 d . . . . .
H44A H 0.766082 0.538468 0.319470 0.078 Uiso 1 1 calc R U . . .
H44B H 0.794392 0.612811 0.343948 0.078 Uiso 1 1 calc R U . . .
H44C H 0.754870 0.600938 0.275837 0.078 Uiso 1 1 calc R U . . .
C11 C 0.7514(4) 0.6959(2) 0.68115(18) 0.0640(10) Uani 1 1 d . . . . .
H11A H 0.773077 0.652105 0.698934 0.096 Uiso 1 1 calc R U . . .
H11B H 0.757189 0.730344 0.711428 0.096 Uiso 1 1 calc R U . . .
H11C H 0.805359 0.707071 0.654115 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8526(4) 0.7459(2) 0.4401(2) 0.0663(10) Uani 1 1 d . . . . .
H34 H 0.828586 0.766586 0.403486 0.080 Uiso 1 1 calc R U . . .
C7 C 0.5738(3) 0.74082(17) 0.60292(15) 0.0458(7) Uani 1 1 d . . . . .
C41 C 0.4184(2) 0.53407(14) 0.32543(12) 0.0343(5) Uani 1 1 d . . . . .
C14 C 0.3236(3) 0.51468(19) 0.49839(14) 0.0464(7) Uani 1 1 d . . . . .
C15 C 0.2472(3) 0.5705(2) 0.48439(15) 0.0517(8) Uani 1 1 d . . . . .
H15 H 0.275282 0.614543 0.494315 0.062 Uiso 1 1 calc R U . . .
C45 C 0.5759(3) 0.76918(15) 0.31093(13) 0.0374(6) Uani 1 1 d . . . . .
C46 C 0.5431(4) 0.9086(2) 0.2904(3) 0.0743(14) Uani 1 1 d . . . . .
H46A H 0.475562 0.896654 0.260712 0.111 Uiso 1 1 calc R U . . .
H46B H 0.577102 0.951172 0.280119 0.111 Uiso 1 1 calc R U . . .
H46C H 0.516550 0.913233 0.327976 0.111 Uiso 1 1 calc R U . . .
C10 C 0.5382(5) 0.5991(2) 0.71101(15) 0.0651(11) Uani 1 1 d . . . . .
H10A H 0.498631 0.557292 0.696522 0.098 Uiso 1 1 calc R U . . .
H10B H 0.499973 0.617242 0.742213 0.098 Uiso 1 1 calc R U . . .
H10C H 0.621730 0.589907 0.725922 0.098 Uiso 1 1 calc R U . . .
C3 C 0.6765(3) 0.53814(17) 0.47494(13) 0.0424(6) Uani 1 1 d . . . . .
H3A H 0.652993 0.564643 0.439057 0.051 Uiso 1 1 calc R U . . .
H3B H 0.745704 0.510257 0.469970 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8865(4) 0.4813(2) 0.67851(18) 0.0633(10) Uani 1 1 d . . . . .
H30 H 0.870655 0.467746 0.715382 0.076 Uiso 1 1 calc R U . . .
C38 C -0.0162(4) 0.7343(3) 0.2948(3) 0.0799(14) Uani 1 1 d . . . . .
H38A H 0.019438 0.751669 0.262513 0.120 Uiso 1 1 calc R U . . .
H38B H 0.013472 0.759931 0.330016 0.120 Uiso 1 1 calc R U . . .
H38C H -0.102533 0.738811 0.285696 0.120 Uiso 1 1 calc R U . . .
C19 C 0.2803(4) 0.4489(2) 0.48302(17) 0.0605(9) Uani 1 1 d . . . . .
H19 H 0.330127 0.411010 0.492268 0.073 Uiso 1 1 calc R U . . .
C35 C 0.9573(4) 0.7666(2) 0.4752(2) 0.0685(11) Uani 1 1 d . . . . .
H35 H 1.005126 0.800537 0.462395 0.082 Uiso 1 1 calc R U . . .
C29 C 0.9887(4) 0.4592(3) 0.6594(2) 0.0758(13) Uani 1 1 d . . . . .
H29 H 1.043272 0.431367 0.683623 0.091 Uiso 1 1 calc R U . . .
C25 C 0.3828(3) 0.45600(17) 0.62450(13) 0.0759(14) Uani 1 1 d G . . . .
H25 H 0.319087 0.486772 0.615435 0.091 Uiso 1 1 calc R U . . .
C24 C 0.3796(4) 0.4062(2) 0.66762(12) 0.114(3) Uani 1 1 d G . . . .
H24 H 0.313676 0.403652 0.687393 0.136 Uiso 1 1 calc R U . . .
C23 C 0.4748(5) 0.36021(17) 0.68117(14) 0.142(4) Uani 1 1 d G . . . .
H23 H 0.472625 0.326892 0.710017 0.170 Uiso 1 1 calc R U . . .
C22 C 0.5733(4) 0.36402(15) 0.65161(17) 0.127(4) Uani 1 1 d G . . . .
H22 H 0.636986 0.333250 0.660683 0.153 Uiso 1 1 calc R U . . .
C21 C 0.5765(3) 0.41382(16) 0.60850(15) 0.0865(17) Uani 1 1 d G . . . .
H21 H 0.642399 0.416369 0.588725 0.104 Uiso 1 1 calc R U . . .
C20 C 0.4813(2) 0.45981(12) 0.59495(10) 0.0531(8) Uani 1 1 d G . . . .
C4 C 0.4179(3) 0.6730(2) 0.62601(15) 0.0488(7) Uani 1 1 d . . . . .
C28 C 1.0116(4) 0.4779(3) 0.6040(2) 0.0751(13) Uani 1 1 d . . . . .
H28 H 1.080743 0.462012 0.590868 0.090 Uiso 1 1 calc R U . . .
C9 C 0.2937(4) 0.6493(3) 0.6331(2) 0.0742(13) Uani 1 1 d . . . . .
H9A H 0.241043 0.651520 0.595604 0.111 Uiso 1 1 calc R U . . .
H9B H 0.262799 0.678430 0.660966 0.111 Uiso 1 1 calc R U . . .
H9C H 0.297758 0.602950 0.647336 0.111 Uiso 1 1 calc R U . . .
C12 C 0.6404(5) 0.7980(2) 0.5784(2) 0.0678(11) Uani 1 1 d . . . . .
H12A H 0.719563 0.782489 0.573903 0.102 Uiso 1 1 calc R U . . .
H12B H 0.647448 0.836271 0.605131 0.102 Uiso 1 1 calc R U . . .
H12C H 0.596714 0.811736 0.540660 0.102 Uiso 1 1 calc R U . . .
C18 C 0.1621(5) 0.4402(3) 0.45380(19) 0.0759(14) Uani 1 1 d . . . . .
H18 H 0.133432 0.396467 0.443100 0.091 Uiso 1 1 calc R U . . .
C5 C 0.5290(3) 0.65029(18) 0.66157(13) 0.0457(7) Uani 1 1 d . . . . .
C6 C 0.6243(3) 0.69307(17) 0.64833(13) 0.0430(6) Uani 1 1 d . . . . .
C13 C 0.3562(5) 0.7721(3) 0.5497(2) 0.0743(12) Uani 1 1 d . . . . .
H13A H 0.394175 0.789882 0.518247 0.111 Uiso 1 1 calc R U . . .
H13B H 0.329499 0.809498 0.571546 0.111 Uiso 1 1 calc R U . . .
H13C H 0.287989 0.744472 0.533297 0.111 Uiso 1 1 calc R U . . .
C17 C 0.0876(4) 0.4963(3) 0.44070(19) 0.0738(14) Uani 1 1 d . . . . .
H17 H 0.008583 0.489889 0.421536 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.2835(7) . ?
Ru1 P1 2.2963(7) . ?
Ru1 C1 1.953(3) . ?
Ru1 C8 2.250(3) . ?
Ru1 C7 2.232(3) . ?
Ru1 C4 2.268(3) . ?
Ru1 C5 2.268(3) . ?
Ru1 C6 2.271(3) . ?
Fe1 N7 1.901(2) . ?
Fe1 N2 1.892(2) . ?
Fe1 N4 1.908(2) . ?
Fe1 N5 1.915(2) . ?
Fe1 N1 1.944(2) . ?
P2 C32 1.833(3) . ?
P2 C26 1.828(3) . ?
P2 C3 1.837(3) . ?
P1 C2 1.864(4) . ?
P1 C14 1.841(3) . ?
P1 C20 1.847(2) . ?
S1 C39 1.751(3) . ?
S1 C38 1.803(5) . ?
S2 C45 1.752(3) . ?
S2 C46 1.799(5) . ?
N3 N4 1.361(3) . ?
N3 C39 1.339(4) . ?
N7 H7 0.8600 . ?
N7 C45 1.314(4) . ?
N6 N5 1.366(3) . ?
N6 C45 1.333(4) . ?
N2 H2 0.8600 . ?
N2 C39 1.320(4) . ?
N4 C41 1.344(4) . ?
N5 C43 1.342(4) . ?
C31 H31 0.9300 . ?
C31 C26 1.380(5) . ?
C31 C30 1.404(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.407(5) . ?
C27 C28 1.383(6) . ?
C32 C37 1.399(4) . ?
C32 C33 1.386(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.384(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.382(7) . ?
N1 C1 1.162(3) . ?
C43 C42 1.397(4) . ?
C43 C44 1.501(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.397(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.515(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C41 1.497(4) . ?
C8 C7 1.435(5) . ?
C8 C4 1.422(5) . ?
C8 C13 1.515(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.400(5) . ?
C16 C17 1.367(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C6 1.499(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(6) . ?
C7 C12 1.501(5) . ?
C7 C6 1.441(5) . ?
C14 C15 1.390(6) . ?
C14 C19 1.396(5) . ?
C15 H15 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C5 1.501(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C30 H30 0.9300 . ?
C30 C29 1.364(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.393(6) . ?
C35 H35 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.384(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C25 C20 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C4 C9 1.503(6) . ?
C4 C5 1.442(5) . ?
C28 H28 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.379(8) . ?
C5 C6 1.428(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ru1 P1 82.28(3) . . ?
C1 Ru1 P2 85.62(8) . . ?
C1 Ru1 P1 85.18(8) . . ?
C1 Ru1 C8 90.36(12) . . ?
C1 Ru1 C7 100.27(12) . . ?
C1 Ru1 C4 115.55(13) . . ?
C1 Ru1 C5 151.21(12) . . ?
C1 Ru1 C6 136.43(12) . . ?
C8 Ru1 P2 144.90(10) . . ?
C8 Ru1 P1 132.17(10) . . ?
C8 Ru1 C4 36.69(13) . . ?
C8 Ru1 C5 61.63(13) . . ?
C8 Ru1 C6 61.63(13) . . ?
C7 Ru1 P2 109.32(9) . . ?
C7 Ru1 P1 167.40(9) . . ?
C7 Ru1 C8 37.36(13) . . ?
C7 Ru1 C4 62.12(13) . . ?
C7 Ru1 C5 62.16(12) . . ?
C7 Ru1 C6 37.30(13) . . ?
C4 Ru1 P2 157.72(10) . . ?
C4 Ru1 P1 105.29(10) . . ?
C4 Ru1 C5 37.06(13) . . ?
C4 Ru1 C6 61.48(12) . . ?
C5 Ru1 P2 120.79(10) . . ?
C5 Ru1 P1 108.06(9) . . ?
C5 Ru1 C6 36.66(12) . . ?
C6 Ru1 P2 98.78(9) . . ?
C6 Ru1 P1 138.39(9) . . ?
N7 Fe1 N4 149.24(10) . . ?
N7 Fe1 N5 79.46(10) . . ?
N7 Fe1 N1 107.78(10) . . ?
N2 Fe1 N7 93.96(10) . . ?
N2 Fe1 N4 79.54(10) . . ?
N2 Fe1 N5 150.74(10) . . ?
N2 Fe1 N1 108.34(11) . . ?
N4 Fe1 N5 91.59(9) . . ?
N4 Fe1 N1 102.78(10) . . ?
N5 Fe1 N1 100.79(10) . . ?
C32 P2 Ru1 116.27(10) . . ?
C32 P2 C3 105.69(14) . . ?
C26 P2 Ru1 121.72(10) . . ?
C26 P2 C32 102.43(14) . . ?
C26 P2 C3 101.48(16) . . ?
C3 P2 Ru1 107.35(11) . . ?
C2 P1 Ru1 109.02(11) . . ?
C14 P1 Ru1 118.78(13) . . ?
C14 P1 C2 102.98(17) . . ?
C14 P1 C20 99.09(14) . . ?
C20 P1 Ru1 119.65(9) . . ?
C20 P1 C2 105.35(17) . . ?
C39 S1 C38 102.86(18) . . ?
C45 S2 C46 102.63(18) . . ?
C39 N3 N4 107.9(2) . . ?
Fe1 N7 H7 123.4 . . ?
C45 N7 Fe1 113.2(2) . . ?
C45 N7 H7 123.4 . . ?
C45 N6 N5 108.0(2) . . ?
Fe1 N2 H2 123.2 . . ?
C39 N2 Fe1 113.5(2) . . ?
C39 N2 H2 123.2 . . ?
N3 N4 Fe1 118.09(18) . . ?
C41 N4 Fe1 124.71(17) . . ?
C41 N4 N3 116.7(2) . . ?
N6 N5 Fe1 117.47(18) . . ?
C43 N5 Fe1 124.96(17) . . ?
C43 N5 N6 117.1(2) . . ?
C26 C31 H31 119.7 . . ?
C26 C31 C30 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.7(4) . . ?
C37 C32 P2 121.3(3) . . ?
C33 C32 P2 120.4(2) . . ?
C33 C32 C37 118.0(3) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.3(4) . . ?
C36 C37 H37 119.9 . . ?
C31 C26 P2 122.0(2) . . ?
C31 C26 C27 118.3(3) . . ?
C27 C26 P2 119.6(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C1 N1 Fe1 170.3(2) . . ?
N1 C1 Ru1 178.3(2) . . ?
N5 C43 C42 120.9(2) . . ?
N5 C43 C44 119.6(3) . . ?
C42 C43 C44 119.5(3) . . ?
C43 C42 H42 116.0 . . ?
C43 C42 C41 127.9(3) . . ?
C41 C42 H42 116.0 . . ?
P1 C2 H2A 108.7 . . ?
P1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 P1 114.1(2) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
N3 C39 S1 113.3(2) . . ?
N2 C39 S1 126.3(2) . . ?
N2 C39 N3 120.4(2) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C7 C8 Ru1 70.67(18) . . ?
C7 C8 C13 124.8(4) . . ?
C4 C8 Ru1 72.35(19) . . ?
C4 C8 C7 108.7(3) . . ?
C4 C8 C13 126.4(4) . . ?
C13 C8 Ru1 126.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.4(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C8 C7 Ru1 71.98(19) . . ?
C8 C7 C12 126.2(4) . . ?
C8 C7 C6 107.3(3) . . ?
C12 C7 Ru1 126.1(2) . . ?
C6 C7 Ru1 72.83(17) . . ?
C6 C7 C12 126.1(4) . . ?
N4 C41 C42 120.8(2) . . ?
N4 C41 C40 119.6(2) . . ?
C42 C41 C40 119.6(3) . . ?
C15 C14 P1 120.8(3) . . ?
C15 C14 C19 119.0(3) . . ?
C19 C14 P1 120.2(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
N7 C45 S2 125.8(2) . . ?
N7 C45 N6 121.0(2) . . ?
N6 C45 S2 113.1(2) . . ?
S2 C46 H46A 109.5 . . ?
S2 C46 H46B 109.5 . . ?
S2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
P2 C3 H3A 109.4 . . ?
P2 C3 H3B 109.4 . . ?
C2 C3 P2 111.0(2) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
S1 C38 H38A 109.5 . . ?
S1 C38 H38B 109.5 . . ?
S1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C36 C35 H35 120.5 . . ?
C34 C35 C36 118.9(4) . . ?
C34 C35 H35 120.5 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C20 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C25 C20 P1 117.73(17) . . ?
C21 C20 P1 122.27(17) . . ?
C21 C20 C25 120.0 . . ?
C8 C4 Ru1 70.95(17) . . ?
C8 C4 C9 126.4(4) . . ?
C8 C4 C5 107.8(3) . . ?
C9 C4 Ru1 130.6(3) . . ?
C5 C4 Ru1 71.47(17) . . ?
C5 C4 C9 125.1(4) . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C10 C5 Ru1 130.3(3) . . ?
C4 C5 Ru1 71.47(17) . . ?
C4 C5 C10 125.2(3) . . ?
C6 C5 Ru1 71.80(16) . . ?
C6 C5 C10 126.1(3) . . ?
C6 C5 C4 107.9(3) . . ?
C11 C6 Ru1 130.8(2) . . ?
C7 C6 Ru1 69.87(17) . . ?
C7 C6 C11 124.5(3) . . ?
C5 C6 Ru1 71.54(16) . . ?
C5 C6 C11 126.8(3) . . ?
C5 C6 C7 108.2(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P2 C32 C37 104.1(3) . . . . ?
Ru1 P2 C32 C33 -70.2(3) . . . . ?
Ru1 P2 C26 C31 1.7(3) . . . . ?
Ru1 P2 C26 C27 178.6(3) . . . . ?
Ru1 P2 C3 C2 -41.9(3) . . . . ?
Ru1 P1 C2 C3 5.4(3) . . . . ?
Ru1 P1 C14 C15 1.1(3) . . . . ?
Ru1 P1 C14 C19 -177.9(2) . . . . ?
Ru1 P1 C20 C25 84.65(16) . . . . ?
Ru1 P1 C20 C21 -95.89(17) . . . . ?
Ru1 C8 C7 C12 121.9(4) . . . . ?
Ru1 C8 C7 C6 -64.8(2) . . . . ?
Ru1 C8 C4 C9 -127.0(4) . . . . ?
Ru1 C8 C4 C5 62.3(2) . . . . ?
Ru1 C7 C6 C11 126.4(3) . . . . ?
Ru1 C7 C6 C5 -61.6(2) . . . . ?
Ru1 C4 C5 C10 -126.8(3) . . . . ?
Ru1 C4 C5 C6 63.0(2) . . . . ?
Ru1 C5 C6 C11 -127.7(3) . . . . ?
Ru1 C5 C6 C7 60.5(2) . . . . ?
Fe1 N7 C45 S2 -173.69(17) . . . . ?
Fe1 N7 C45 N6 6.1(4) . . . . ?
Fe1 N2 C39 S1 173.58(18) . . . . ?
Fe1 N2 C39 N3 -5.9(4) . . . . ?
Fe1 N4 C41 C42 -19.6(4) . . . . ?
Fe1 N4 C41 C40 162.9(2) . . . . ?
Fe1 N5 C43 C42 16.2(4) . . . . ?
Fe1 N5 C43 C44 -165.4(2) . . . . ?
P2 C32 C37 C36 -175.9(3) . . . . ?
P2 C32 C33 C34 177.0(3) . . . . ?
P1 C2 C3 P2 22.8(4) . . . . ?
P1 C14 C15 C16 -178.7(3) . . . . ?
P1 C14 C19 C18 179.3(3) . . . . ?
N3 N4 C41 C42 169.0(3) . . . . ?
N3 N4 C41 C40 -8.5(4) . . . . ?
N7 Fe1 N2 C39 155.8(2) . . . . ?
N6 N5 C43 C42 -171.4(3) . . . . ?
N6 N5 C43 C44 7.0(4) . . . . ?
N4 Fe1 N2 C39 6.1(2) . . . . ?
N4 N3 C39 S1 -178.5(2) . . . . ?
N4 N3 C39 N2 1.1(4) . . . . ?
N5 Fe1 N2 C39 80.3(3) . . . . ?
N5 N6 C45 S2 -179.77(19) . . . . ?
N5 N6 C45 N7 0.4(4) . . . . ?
N5 C43 C42 C41 6.7(5) . . . . ?
C31 C30 C29 C28 -1.4(8) . . . . ?
C32 P2 C26 C31 133.7(3) . . . . ?
C32 P2 C26 C27 -49.4(3) . . . . ?
C32 P2 C3 C2 -166.6(3) . . . . ?
C32 C37 C36 C35 -0.9(6) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
C37 C32 C33 C34 2.5(6) . . . . ?
C37 C36 C35 C34 2.2(7) . . . . ?
C26 P2 C32 C37 -31.1(3) . . . . ?
C26 P2 C32 C33 154.6(3) . . . . ?
C26 P2 C3 C2 86.8(3) . . . . ?
C26 C31 C30 C29 1.1(6) . . . . ?
C26 C27 C28 C29 -0.4(8) . . . . ?
N1 Fe1 N2 C39 -94.0(2) . . . . ?
C43 C42 C41 N4 -5.0(5) . . . . ?
C43 C42 C41 C40 172.5(3) . . . . ?
C2 P1 C14 C15 -119.5(3) . . . . ?
C2 P1 C14 C19 61.6(3) . . . . ?
C2 P1 C20 C25 -152.31(18) . . . . ?
C2 P1 C20 C21 27.1(2) . . . . ?
C33 C32 C37 C36 -1.4(5) . . . . ?
C33 C34 C35 C36 -1.2(8) . . . . ?
C39 N3 N4 Fe1 4.3(3) . . . . ?
C39 N3 N4 C41 176.3(2) . . . . ?
C8 C7 C6 Ru1 64.2(2) . . . . ?
C8 C7 C6 C11 -169.4(3) . . . . ?
C8 C7 C6 C5 2.6(3) . . . . ?
C8 C4 C5 Ru1 -62.0(2) . . . . ?
C8 C4 C5 C10 171.2(3) . . . . ?
C8 C4 C5 C6 0.9(3) . . . . ?
C44 C43 C42 C41 -171.7(3) . . . . ?
C7 C8 C4 Ru1 -61.7(2) . . . . ?
C7 C8 C4 C9 171.3(4) . . . . ?
C7 C8 C4 C5 0.7(4) . . . . ?
C14 P1 C2 C3 132.4(3) . . . . ?
C14 P1 C20 C25 -46.06(19) . . . . ?
C14 P1 C20 C21 133.40(19) . . . . ?
C14 C19 C18 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C15 C14 C19 C18 0.4(5) . . . . ?
C45 N6 N5 Fe1 -6.9(3) . . . . ?
C45 N6 N5 C43 -179.8(2) . . . . ?
C46 S2 C45 N7 -8.7(3) . . . . ?
C46 S2 C45 N6 171.5(3) . . . . ?
C10 C5 C6 Ru1 127.1(3) . . . . ?
C10 C5 C6 C11 -0.6(5) . . . . ?
C10 C5 C6 C7 -172.4(3) . . . . ?
C3 P2 C32 C37 -136.9(3) . . . . ?
C3 P2 C32 C33 48.8(3) . . . . ?
C3 P2 C26 C31 -117.2(3) . . . . ?
C3 P2 C26 C27 59.7(3) . . . . ?
C30 C31 C26 P2 176.7(3) . . . . ?
C30 C31 C26 C27 -0.3(6) . . . . ?
C30 C29 C28 C27 1.1(8) . . . . ?
C38 S1 C39 N3 -165.1(3) . . . . ?
C38 S1 C39 N2 15.3(4) . . . . ?
C19 C14 C15 C16 0.2(5) . . . . ?
C19 C18 C17 C16 0.6(7) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C25 C20 P1 179.5(2) . . . . ?
C24 C25 C20 C21 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 P1 -179.4(2) . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C20 P1 C2 C3 -124.2(3) . . . . ?
C20 P1 C14 C15 132.3(3) . . . . ?
C20 P1 C14 C19 -46.6(3) . . . . ?
C20 C25 C24 C23 0.0 . . . . ?
C4 C8 C7 Ru1 62.7(2) . . . . ?
C4 C8 C7 C12 -175.3(3) . . . . ?
C4 C8 C7 C6 -2.0(4) . . . . ?
C4 C5 C6 Ru1 -62.7(2) . . . . ?
C4 C5 C6 C11 169.6(3) . . . . ?
C4 C5 C6 C7 -2.2(3) . . . . ?
C28 C27 C26 P2 -177.1(4) . . . . ?
C28 C27 C26 C31 0.0(6) . . . . ?
C9 C4 C5 Ru1 127.2(4) . . . . ?
C9 C4 C5 C10 0.4(6) . . . . ?
C9 C4 C5 C6 -169.9(3) . . . . ?
C12 C7 C6 Ru1 -122.5(3) . . . . ?
C12 C7 C6 C11 3.9(5) . . . . ?
C12 C7 C6 C5 175.9(3) . . . . ?
C13 C8 C7 Ru1 -121.3(4) . . . . ?
C13 C8 C7 C12 0.6(6) . . . . ?
C13 C8 C7 C6 173.9(3) . . . . ?
C13 C8 C4 Ru1 122.4(4) . . . . ?
C13 C8 C4 C9 -4.5(6) . . . . ?
C13 C8 C4 C5 -175.2(3) . . . . ?
C17 C16 C15 C14 -0.4(6) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.840
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.008(10)
2 -0.008(10)

####################################################################### 
# 
# 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_cp1ru-feetln4-pf6-1
_database_code_depnum_ccdc_archive 'CCDC 2202515'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C44 H50 Fe N7 P2 Ru S2), 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C89 H102 Cl2 F12 Fe2 N14 P6 Ru2 S4'
_chemical_formula_weight         2294.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeRuCHSNPF
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.3525(5)
_cell_length_b                   15.8856(7)
_cell_length_c                   21.9881(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5362.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8330
_cell_measurement_theta_min      1.8840
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27482
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.845
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  42.00   0.50    3.00    --  -28.00  45.00   0.00  320
  2  ω   -118.00  22.00   0.50    3.00    --  -28.00  45.00  90.00  280
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0139911000
_diffrn_orient_matrix_UB_12      0.0080095000
_diffrn_orient_matrix_UB_13      -0.0302078000
_diffrn_orient_matrix_UB_21      0.0430676000
_diffrn_orient_matrix_UB_22      -0.0114799000
_diffrn_orient_matrix_UB_23      0.0081712000
_diffrn_orient_matrix_UB_31      -0.0090340000
_diffrn_orient_matrix_UB_32      -0.0423671000
_diffrn_orient_matrix_UB_33      -0.0080003000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                8119
_reflns_number_total             10065
_reflns_odcompleteness_completeness 91.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.30
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10065
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.106
_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)+(0.1261P)²+0.3505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1922
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(5)
 0.03(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C44-C43
 1.55 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C12 \\sim C22 \\sim C16 \\sim C39 \\sim C11 \\sim C5 \\sim C27 \\sim
C21 \\sim N6 \\sim C14 \\sim C8 \\sim C7 \\sim C4 \\sim C42 \\sim C15 \\sim C36
\\sim C23 \\sim C28 \\sim C26 \\sim C24 \\sim C38 \\sim C13 \\sim C25 \\sim C20
\\sim C2 \\sim C10 \\sim C3 \\sim C6 \\sim C31 \\sim C17 \\sim C18 \\sim C41
\\sim C32 \\sim C29 \\sim C37 \\sim C40 \\sim C19 \\sim C43 \\sim C30 \\sim C33
\\sim C35 \\sim C44 \\sim C34 \\sim C9 \\sim C45: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C12 \\sim C22 \\sim C16 \\sim C39 \\sim C11 \\sim C5 \\sim C27 \\sim
C21 \\sim C14 \\sim C8 \\sim C7 \\sim C4 \\sim C42 \\sim C15 \\sim C36 \\sim
C23 \\sim C28 \\sim C26 \\sim C24 \\sim C38 \\sim C13 \\sim C25 \\sim C20 \\sim
C2 \\sim C10 \\sim C3 \\sim C6 \\sim C31 \\sim C17 \\sim C18 \\sim C41 \\sim
C32 \\sim C29 \\sim C37 \\sim C40 \\sim C19 \\sim C43 \\sim C30 \\sim C33 \\sim
C35 \\sim C44 \\sim C34 \\sim C9 \\sim C45: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
S1 \\sim C35: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
S2 \\sim C43: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C43 \\sim C44: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.0005 and sigma for
terminal atoms of 0.001
5. Rigid body (RIGU) restrains
 P3, F2, F4, F5, F3, F1, F6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) C45(0.5) H45A(0.5) H45B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C43(H43A,H43B), C35(H35A,H35B), C45(H45A,H45B)
7.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N2(H2), C12(H12), C39(H39), C11(H11), C5(H5), C27(H27), C21(H21),
 C14(H14), C7(H7A), C4(H4), C15(H15), C23(H23), C26(H26), C24(H24), C13(H13),
 C25(H25), C20(H20), C6(H6), C17(H17), C18(H18), C32(H32), C31(H31), C30(H30),
 C29(H29), C33(H33), C19(H19)
7.c Fitted hexagon refined as free rotating group:
 C32(C31,C30,C29,C28,C33)
7.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C34(H34A,H34B,
 H34C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.68408(5) 0.40399(5) 0.42564(3) 0.0421(2) Uani 1 1 d . . . . .
Fe1 Fe 0.56909(10) 0.63577(9) 0.28975(6) 0.0531(4) Uani 1 1 d . . . . .
P1 P 0.56240(17) 0.32237(15) 0.41452(10) 0.0441(5) Uani 1 1 d . . . . .
P2 P 0.72688(17) 0.33872(17) 0.33841(10) 0.0462(6) Uani 1 1 d . . . . .
P3 P 0.7021(3) 0.8671(3) 0.42352(18) 0.0881(10) Uani 1 1 d . . . . .
S2 S 0.8125(4) 0.7179(3) 0.1997(2) 0.1083(12) Uani 1 1 d . U . . .
S1 S 0.3672(3) 0.7523(3) 0.4068(2) 0.1078(14) Uani 1 1 d . U . . .
N3 N 0.3917(6) 0.6442(7) 0.3199(4) 0.065(2) Uani 1 1 d . . . . .
N7 N 0.6709(7) 0.7025(6) 0.2754(5) 0.070(3) Uani 1 1 d . . . . .
H7 H 0.688285 0.741683 0.299506 0.084 Uiso 1 1 calc R U . . .
N2 N 0.5188(7) 0.7111(6) 0.3466(4) 0.067(2) Uani 1 1 d . . . . .
H2 H 0.547705 0.749390 0.365477 0.081 Uiso 1 1 calc R U . . .
C1 C 0.6348(6) 0.4879(6) 0.3697(4) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.5100(8) 0.2115(8) 0.5798(6) 0.070(2) Uani 1 1 d . U . . .
H12 H 0.487393 0.228682 0.617063 0.084 Uiso 1 1 calc R U . . .
C22 C 0.7894(7) 0.2429(8) 0.3445(5) 0.061(2) Uani 1 1 d . U . . .
N4 N 0.4489(6) 0.6098(6) 0.2792(4) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.4553(7) 0.3735(7) 0.4162(5) 0.059(2) Uani 1 1 d . U . . .
C39 C 0.4674(9) 0.5218(9) 0.1920(5) 0.071(2) Uani 1 1 d . U . . .
H39 H 0.440892 0.481019 0.168038 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5169(7) 0.2692(8) 0.5313(5) 0.061(2) Uani 1 1 d . U . . .
H11 H 0.500993 0.325225 0.536591 0.073 Uiso 1 1 calc R U . . .
C5 C 0.7299(9) 0.3615(10) 0.5182(5) 0.076(2) Uani 1 1 d . U . . .
H5 H 0.717523 0.308286 0.533596 0.092 Uiso 1 1 calc R U . . .
N5 N 0.5974(6) 0.6015(6) 0.2082(4) 0.060(2) Uani 1 1 d . . . . .
C27 C 0.8411(8) 0.2113(8) 0.2976(6) 0.070(2) Uani 1 1 d . U . . .
H27 H 0.845485 0.241377 0.261462 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3809(8) 0.3257(9) 0.4058(6) 0.070(2) Uani 1 1 d . U . . .
H21 H 0.384969 0.269072 0.395465 0.084 Uiso 1 1 calc R U . . .
N6 N 0.6726(7) 0.6287(7) 0.1842(4) 0.074(3) Uani 1 1 d . U . . .
C14 C 0.5661(8) 0.1025(9) 0.5174(6) 0.073(2) Uani 1 1 d . U . . .
H14 H 0.581588 0.046231 0.512730 0.087 Uiso 1 1 calc R U . . .
C8 C 0.7213(10) 0.5012(9) 0.4951(6) 0.078(2) Uani 1 1 d . U . . .
C7 C 0.7957(9) 0.4697(9) 0.4703(6) 0.077(2) Uani 1 1 d . U . . .
H7A H 0.836114 0.500337 0.447845 0.093 Uiso 1 1 calc R U . . .
C4 C 0.6794(10) 0.4352(8) 0.5251(5) 0.073(2) Uani 1 1 d . U . . .
H4 H 0.626933 0.439110 0.546061 0.088 Uiso 1 1 calc R U . . .
N1 N 0.6091(6) 0.5403(5) 0.3381(4) 0.056(2) Uani 1 1 d . . . . .
C42 C 0.7115(9) 0.6821(8) 0.2246(5) 0.069(3) Uani 1 1 d . U . . .
C15 C 0.5728(8) 0.1602(7) 0.4681(6) 0.065(2) Uani 1 1 d . U . . .
H15 H 0.594648 0.141663 0.431022 0.078 Uiso 1 1 calc R U . . .
C36 C 0.4349(8) 0.6984(7) 0.3542(5) 0.062(3) Uani 1 1 d . . . . .
C23 C 0.7828(8) 0.1919(7) 0.3977(5) 0.066(2) Uani 1 1 d . U . . .
H23 H 0.748499 0.210791 0.429802 0.079 Uiso 1 1 calc R U . . .
C26 C 0.8856(9) 0.1370(9) 0.3036(6) 0.076(2) Uani 1 1 d . U . . .
H26 H 0.922023 0.119663 0.272250 0.092 Uiso 1 1 calc R U . . .
C24 C 0.8259(9) 0.1147(7) 0.4036(6) 0.072(2) Uani 1 1 d . U . . .
H24 H 0.820227 0.082645 0.438731 0.086 Uiso 1 1 calc R U . . .
C38 C 0.4168(8) 0.5510(8) 0.2418(6) 0.070(3) Uani 1 1 d . U . . .
C13 C 0.5361(8) 0.1325(8) 0.5720(6) 0.074(2) Uani 1 1 d . U . . .
H13 H 0.533902 0.095979 0.605004 0.089 Uiso 1 1 calc R U . . .
C25 C 0.8780(9) 0.0868(9) 0.3549(6) 0.077(2) Uani 1 1 d . U . . .
H25 H 0.906896 0.035443 0.357127 0.093 Uiso 1 1 calc R U . . .
C20 C 0.2981(8) 0.3661(10) 0.4113(6) 0.080(3) Uani 1 1 d . U . . .
H20 H 0.247735 0.335363 0.403565 0.096 Uiso 1 1 calc R U . . .
C2 C 0.5648(8) 0.2626(7) 0.3410(5) 0.061(2) Uani 1 1 d . U . . .
H2A H 0.584106 0.205363 0.348304 0.073 Uiso 1 1 calc R U . . .
H2B H 0.506715 0.260480 0.323694 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5486(7) 0.2403(7) 0.4740(5) 0.055(2) Uani 1 1 d . U . . .
F2 F 0.6578(15) 0.8555(9) 0.3614(7) 0.221(6) Uani 1 1 d . . . . .
C3 C 0.6266(7) 0.3060(7) 0.2970(5) 0.058(2) Uani 1 1 d . U . . .
H3A H 0.598470 0.355005 0.279429 0.069 Uiso 1 1 calc R U . . .
H3B H 0.641778 0.267834 0.264232 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8016(9) 0.3848(9) 0.4838(5) 0.077(2) Uani 1 1 d . U . . .
H6 H 0.846479 0.349146 0.471748 0.093 Uiso 1 1 calc R U . . .
F4 F 0.7438(17) 0.7758(9) 0.4045(9) 0.231(6) Uani 1 1 d . . . . .
C17 C 0.4467(8) 0.4564(7) 0.4327(6) 0.066(2) Uani 1 1 d . U . . .
H17 H 0.496449 0.488318 0.439605 0.080 Uiso 1 1 calc R U . . .
C18 C 0.3666(8) 0.4932(9) 0.4393(6) 0.077(2) Uani 1 1 d . U . . .
H18 H 0.362206 0.549035 0.451701 0.092 Uiso 1 1 calc R U . . .
C41 C 0.5864(10) 0.5127(10) 0.1150(6) 0.087(4) Uani 1 1 d . U . . .
H41A H 0.570233 0.454821 0.109518 0.131 Uiso 1 1 calc R U . . .
H41B H 0.648735 0.517305 0.115923 0.131 Uiso 1 1 calc R U . . .
H41C H 0.563923 0.545583 0.081877 0.131 Uiso 1 1 calc R U . . .
C32 C 0.9125(6) 0.4901(8) 0.2652(4) 0.113(3) Uani 1 1 d G U . . .
H32 H 0.961959 0.517600 0.279425 0.135 Uiso 1 1 calc R U . . .
C31 C 0.8874(7) 0.4990(7) 0.2048(4) 0.107(3) Uani 1 1 d G U . . .
H31 H 0.920073 0.532435 0.178616 0.129 Uiso 1 1 calc R U . . .
C30 C 0.8135(7) 0.4579(7) 0.1835(3) 0.099(3) Uani 1 1 d G U . . .
H30 H 0.796726 0.463849 0.143116 0.119 Uiso 1 1 calc R U . . .
C29 C 0.7647(5) 0.4079(7) 0.2227(3) 0.090(3) Uani 1 1 d G U . . .
H29 H 0.715265 0.380428 0.208425 0.109 Uiso 1 1 calc R U . . .
C28 C 0.7898(5) 0.3990(7) 0.2831(3) 0.081(3) Uani 1 1 d G U . . .
C33 C 0.8637(6) 0.4401(8) 0.3043(3) 0.101(3) Uani 1 1 d G U . . .
H33 H 0.880496 0.434178 0.344735 0.122 Uiso 1 1 calc R U . . .
F5 F 0.7513(17) 0.8743(14) 0.4807(8) 0.267(7) Uani 1 1 d . . . . .
C37 C 0.3250(10) 0.5226(10) 0.2503(7) 0.091(4) Uani 1 1 d . U . . .
H37A H 0.315403 0.509038 0.292339 0.136 Uiso 1 1 calc R U . . .
H37B H 0.314499 0.473683 0.225778 0.136 Uiso 1 1 calc R U . . .
H37C H 0.286012 0.566846 0.238323 0.136 Uiso 1 1 calc R U . . .
C40 C 0.5491(9) 0.5448(8) 0.1742(5) 0.069(2) Uani 1 1 d . U . . .
C19 C 0.2916(8) 0.4465(9) 0.4272(7) 0.082(2) Uani 1 1 d . U . . .
H19 H 0.237115 0.471690 0.430204 0.098 Uiso 1 1 calc R U . . .
C43 C 0.8413(12) 0.7871(11) 0.2567(9) 0.1104(14) Uani 1 1 d D U . . .
H43A H 0.789746 0.820218 0.265593 0.133 Uiso 1 1 calc R U . . .
H43B H 0.852723 0.753283 0.292503 0.133 Uiso 1 1 calc R U . . .
F3 F 0.6773(16) 0.9610(9) 0.4276(9) 0.229(6) Uani 1 1 d . . . . .
F1 F 0.6503(14) 0.8013(12) 0.4521(9) 0.228(6) Uani 1 1 d . . . . .
C35 C 0.4326(15) 0.7834(14) 0.4645(9) 0.122(3) Uani 1 1 d . U . . .
H35A H 0.483870 0.810426 0.447727 0.147 Uiso 1 1 calc R U . . .
H35B H 0.401935 0.824608 0.489028 0.147 Uiso 1 1 calc R U . . .
F6 F 0.7818(13) 0.9001(13) 0.3917(12) 0.244(6) Uani 1 1 d . . . . .
C44 C 0.9122(12) 0.8457(11) 0.2518(9) 0.116(2) Uani 1 1 d D U . . .
H44A H 0.913977 0.880479 0.287437 0.175 Uiso 1 1 calc R U . . .
H44B H 0.904015 0.880371 0.216481 0.175 Uiso 1 1 calc R U . . .
H44C H 0.966005 0.815309 0.248109 0.175 Uiso 1 1 calc R U . . .
C34 C 0.4578(18) 0.7184(17) 0.5005(11) 0.157(6) Uani 1 1 d . U . . .
H34A H 0.407614 0.686283 0.512341 0.235 Uiso 1 1 calc R U . . .
H34B H 0.486110 0.740095 0.536173 0.235 Uiso 1 1 calc R U . . .
H34C H 0.497481 0.682986 0.478572 0.235 Uiso 1 1 calc R U . . .
C9 C 0.6907(14) 0.5930(10) 0.4947(8) 0.111(4) Uani 1 1 d . U . . .
H9A H 0.723249 0.624088 0.464995 0.166 Uiso 1 1 calc R U . . .
H9B H 0.699802 0.617314 0.534214 0.166 Uiso 1 1 calc R U . . .
H9C H 0.629842 0.595150 0.484811 0.166 Uiso 1 1 calc R U . . .
Cl2 Cl 0.8782(8) 0.2535(6) 0.1331(4) 0.120(3) Uani 0.5 1 d . . P . .
Cl1 Cl 0.9078(9) 0.0771(7) 0.1347(5) 0.147(5) Uani 0.5 1 d . . P . .
C45 C 0.854(3) 0.147(2) 0.1200(16) 0.126(14) Uani 0.5 1 d . . P . .
H45A H 0.798864 0.137201 0.140400 0.152 Uiso 0.5 1 calc R U P . .
H45B H 0.842186 0.142928 0.076816 0.152 Uiso 0.5 1 calc R U P . .


_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 P1 2.287(3) . ?
Ru1 P2 2.277(3) . ?
Ru1 C1 1.965(10) . ?
Ru1 C5 2.257(11) . ?
Ru1 C8 2.246(12) . ?
Ru1 C7 2.234(12) . ?
Ru1 C4 2.243(10) . ?
Ru1 C6 2.233(11) . ?
Fe1 N7 1.915(10) . ?
Fe1 N2 1.895(10) . ?
Fe1 N4 1.905(10) . ?
Fe1 N5 1.923(9) . ?
Fe1 N1 1.951(9) . ?
P1 C16 1.834(11) . ?
P1 C2 1.874(10) . ?
P1 C10 1.859(10) . ?
P2 C22 1.804(12) . ?
P2 C3 1.863(11) . ?
P2 C28 1.825(6) . ?
P3 F2 1.537(12) . ?
P3 F4 1.638(16) . ?
P3 F5 1.471(13) . ?
P3 F3 1.543(15) . ?
P3 F1 1.454(15) . ?
P3 F6 1.505(16) . ?
S2 C42 1.740(13) . ?
S2 C43 1.724(19) . ?
S1 C36 1.777(12) . ?
S1 C35 1.69(2) . ?
N3 N4 1.368(13) . ?
N3 C36 1.323(15) . ?
N7 H7 0.8600 . ?
N7 C42 1.320(15) . ?
N2 H2 0.8600 . ?
N2 C36 1.313(16) . ?
C1 N1 1.154(12) . ?
C12 H12 0.9300 . ?
C12 C11 1.410(16) . ?
C12 C13 1.328(17) . ?
C22 C27 1.393(16) . ?
C22 C23 1.427(16) . ?
N4 C38 1.337(15) . ?
C16 C21 1.390(16) . ?
C16 C17 1.372(17) . ?
C39 H39 0.9300 . ?
C39 C38 1.420(18) . ?
C39 C40 1.364(19) . ?
C11 H11 0.9300 . ?
C11 C10 1.426(15) . ?
C5 H5 0.9300 . ?
C5 C4 1.412(19) . ?
C5 C6 1.387(19) . ?
N5 N6 1.340(13) . ?
N5 C40 1.387(15) . ?
C27 H27 0.9300 . ?
C27 C26 1.370(18) . ?
C21 H21 0.9300 . ?
C21 C20 1.429(17) . ?
N6 C42 1.365(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.424(16) . ?
C14 C13 1.372(18) . ?
C8 C7 1.361(19) . ?
C8 C4 1.40(2) . ?
C8 C9 1.53(2) . ?
C7 H7A 0.9300 . ?
C7 C6 1.38(2) . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C15 C10 1.332(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.400(16) . ?
C26 H26 0.9300 . ?
C26 C25 1.386(18) . ?
C24 H24 0.9300 . ?
C24 C25 1.408(18) . ?
C38 C37 1.492(19) . ?
C13 H13 0.9300 . ?
C25 H25 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.33(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.522(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.369(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(19) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C40 1.511(17) . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C32 C33 1.3900 . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 C33 1.3900 . ?
C33 H33 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C19 H19 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.436(18) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.36(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
Cl2 C45 1.75(3) . ?
Cl1 C45 1.43(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?

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
P2 Ru1 P1 83.54(9) . . ?
C1 Ru1 P1 90.2(3) . . ?
C1 Ru1 P2 83.8(3) . . ?
C1 Ru1 C5 152.5(5) . . ?
C1 Ru1 C8 93.3(5) . . ?
C1 Ru1 C7 104.7(5) . . ?
C1 Ru1 C4 116.6(5) . . ?
C1 Ru1 C6 139.7(5) . . ?
C5 Ru1 P1 100.4(4) . . ?
C5 Ru1 P2 122.3(4) . . ?
C8 Ru1 P1 132.1(4) . . ?
C8 Ru1 P2 144.3(4) . . ?
C8 Ru1 C5 60.8(5) . . ?
C8 Ru1 C4 36.2(5) . . ?
C7 Ru1 P1 159.8(4) . . ?
C7 Ru1 P2 111.2(4) . . ?
C7 Ru1 C5 60.3(5) . . ?
C7 Ru1 C8 35.4(5) . . ?
C7 Ru1 C4 59.5(5) . . ?
C7 Ru1 C6 36.1(5) . . ?
C4 Ru1 P1 101.7(4) . . ?
C4 Ru1 P2 158.6(4) . . ?
C4 Ru1 C5 36.6(5) . . ?
C6 Ru1 P1 130.1(4) . . ?
C6 Ru1 P2 100.8(3) . . ?
C6 Ru1 C5 36.0(5) . . ?
C6 Ru1 C8 59.9(5) . . ?
C6 Ru1 C4 59.9(5) . . ?
N7 Fe1 N5 79.5(4) . . ?
N7 Fe1 N1 105.3(4) . . ?
N2 Fe1 N7 95.3(5) . . ?
N2 Fe1 N4 79.8(4) . . ?
N2 Fe1 N5 152.4(4) . . ?
N2 Fe1 N1 105.0(4) . . ?
N4 Fe1 N7 152.9(4) . . ?
N4 Fe1 N5 92.5(4) . . ?
N4 Fe1 N1 101.7(4) . . ?
N5 Fe1 N1 102.5(4) . . ?
C16 P1 Ru1 118.6(4) . . ?
C16 P1 C2 105.0(5) . . ?
C16 P1 C10 101.2(5) . . ?
C2 P1 Ru1 111.3(4) . . ?
C10 P1 Ru1 114.5(4) . . ?
C10 P1 C2 104.7(5) . . ?
C22 P2 Ru1 118.4(4) . . ?
C22 P2 C3 103.9(5) . . ?
C22 P2 C28 102.1(5) . . ?
C3 P2 Ru1 107.5(3) . . ?
C28 P2 Ru1 118.4(4) . . ?
C28 P2 C3 104.9(4) . . ?
F2 P3 F4 80.8(11) . . ?
F5 P3 F2 174.9(14) . . ?
F5 P3 F4 95.0(13) . . ?
F5 P3 F3 90.1(12) . . ?
F5 P3 F6 87.3(15) . . ?
F3 P3 F2 93.3(10) . . ?
F3 P3 F4 165.2(12) . . ?
F1 P3 F2 93.2(12) . . ?
F1 P3 F4 71.9(11) . . ?
F1 P3 F5 88.2(13) . . ?
F1 P3 F3 122.3(14) . . ?
F1 P3 F6 153.5(13) . . ?
F6 P3 F2 89.3(13) . . ?
F6 P3 F4 82.6(12) . . ?
F6 P3 F3 83.7(12) . . ?
C42 S2 C43 102.1(8) . . ?
C35 S1 C36 106.4(9) . . ?
C36 N3 N4 108.1(9) . . ?
Fe1 N7 H7 123.6 . . ?
C42 N7 Fe1 112.9(8) . . ?
C42 N7 H7 123.6 . . ?
Fe1 N2 H2 123.7 . . ?
C36 N2 Fe1 112.7(8) . . ?
C36 N2 H2 123.7 . . ?
N1 C1 Ru1 176.2(9) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.5(12) . . ?
C27 C22 P2 123.5(9) . . ?
C27 C22 C23 116.2(11) . . ?
C23 C22 P2 120.1(9) . . ?
N3 N4 Fe1 117.1(7) . . ?
C38 N4 Fe1 125.7(8) . . ?
C38 N4 N3 116.3(10) . . ?
C21 C16 P1 119.4(9) . . ?
C17 C16 P1 121.1(9) . . ?
C17 C16 C21 119.2(11) . . ?
C38 C39 H39 115.2 . . ?
C40 C39 H39 115.2 . . ?
C40 C39 C38 129.6(12) . . ?
C12 C11 H11 120.5 . . ?
C12 C11 C10 119.0(11) . . ?
C10 C11 H11 120.5 . . ?
Ru1 C5 H5 122.4 . . ?
C4 C5 Ru1 71.2(7) . . ?
C4 C5 H5 127.1 . . ?
C6 C5 Ru1 71.1(7) . . ?
C6 C5 H5 127.1 . . ?
C6 C5 C4 105.9(13) . . ?
N6 N5 Fe1 118.1(8) . . ?
N6 N5 C40 117.2(10) . . ?
C40 N5 Fe1 124.5(8) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.5(12) . . ?
C26 C27 H27 119.2 . . ?
C16 C21 H21 120.9 . . ?
C16 C21 C20 118.2(12) . . ?
C20 C21 H21 120.9 . . ?
N5 N6 C42 108.7(10) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.8(12) . . ?
C7 C8 Ru1 71.8(7) . . ?
C7 C8 C4 107.5(13) . . ?
C7 C8 C9 127.2(16) . . ?
C4 C8 Ru1 71.8(7) . . ?
C4 C8 C9 125.2(15) . . ?
C9 C8 Ru1 124.9(9) . . ?
Ru1 C7 H7A 121.5 . . ?
C8 C7 Ru1 72.8(7) . . ?
C8 C7 H7A 125.5 . . ?
C8 C7 C6 109.1(15) . . ?
C6 C7 Ru1 71.9(7) . . ?
C6 C7 H7A 125.5 . . ?
Ru1 C4 H4 121.8 . . ?
C5 C4 Ru1 72.2(6) . . ?
C5 C4 H4 125.7 . . ?
C8 C4 Ru1 72.0(7) . . ?
C8 C4 C5 108.6(13) . . ?
C8 C4 H4 125.7 . . ?
C1 N1 Fe1 175.2(9) . . ?
N7 C42 S2 127.3(11) . . ?
N7 C42 N6 119.8(11) . . ?
N6 C42 S2 112.9(9) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 C14 121.4(12) . . ?
C10 C15 H15 119.3 . . ?
N3 C36 S1 113.0(9) . . ?
N2 C36 S1 125.6(10) . . ?
N2 C36 N3 121.3(11) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.6(12) . . ?
C24 C23 H23 118.7 . . ?
C27 C26 H26 118.9 . . ?
C27 C26 C25 122.2(12) . . ?
C25 C26 H26 118.9 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.3(12) . . ?
C25 C24 H24 120.8 . . ?
N4 C38 C39 120.0(11) . . ?
N4 C38 C37 118.8(12) . . ?
C39 C38 C37 120.9(12) . . ?
C12 C13 C14 122.9(12) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C26 C25 C24 119.0(12) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.4(13) . . ?
C19 C20 H20 119.3 . . ?
P1 C2 H2A 109.8 . . ?
P1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 P1 109.4(7) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C11 C10 P1 115.8(8) . . ?
C15 C10 P1 124.7(9) . . ?
C15 C10 C11 119.2(10) . . ?
P2 C3 H3A 109.8 . . ?
P2 C3 H3B 109.8 . . ?
C2 C3 P2 109.3(7) . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
Ru1 C6 H6 121.2 . . ?
C5 C6 Ru1 72.9(7) . . ?
C5 C6 C7 109.0(14) . . ?
C5 C6 H6 125.5 . . ?
C7 C6 Ru1 72.0(7) . . ?
C7 C6 H6 125.5 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(12) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(12) . . ?
C19 C18 H18 120.2 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 P2 122.9(4) . . ?
C33 C28 P2 117.0(4) . . ?
C33 C28 C29 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 C32 120.0 . . ?
C28 C33 H33 120.0 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C40 N5 120.7(11) . . ?
C39 C40 C41 120.4(12) . . ?
N5 C40 C41 118.8(11) . . ?
C20 C19 C18 120.0(12) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
S2 C43 H43A 106.4 . . ?
S2 C43 H43B 106.4 . . ?
H43A C43 H43B 106.5 . . ?
C44 C43 S2 123.6(15) . . ?
C44 C43 H43A 106.4 . . ?
C44 C43 H43B 106.4 . . ?
S1 C35 H35A 109.1 . . ?
S1 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C34 C35 S1 112.6(17) . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Cl2 C45 H45A 105.7 . . ?
Cl2 C45 H45B 105.7 . . ?
Cl1 C45 Cl2 126(3) . . ?
Cl1 C45 H45A 105.7 . . ?
Cl1 C45 H45B 105.7 . . ?
H45A C45 H45B 106.2 . . ?

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 P1 C16 C21 176.0(8) . . . . ?
Ru1 P1 C16 C17 -9.6(12) . . . . ?
Ru1 P1 C2 C3 -21.3(9) . . . . ?
Ru1 P1 C10 C11 77.4(9) . . . . ?
Ru1 P1 C10 C15 -96.7(10) . . . . ?
Ru1 P2 C22 C27 -159.8(9) . . . . ?
Ru1 P2 C22 C23 24.7(12) . . . . ?
Ru1 P2 C3 C2 -47.4(8) . . . . ?
Ru1 P2 C28 C29 -124.7(6) . . . . ?
Ru1 P2 C28 C33 52.5(6) . . . . ?
Ru1 C5 C4 C8 -63.2(8) . . . . ?
Ru1 C5 C6 C7 63.4(8) . . . . ?
Ru1 C8 C7 C6 -63.2(8) . . . . ?
Ru1 C8 C4 C5 63.4(8) . . . . ?
Ru1 C7 C6 C5 -64.0(8) . . . . ?
Fe1 N7 C42 S2 -171.5(7) . . . . ?
Fe1 N7 C42 N6 10.3(14) . . . . ?
Fe1 N2 C36 S1 176.1(7) . . . . ?
Fe1 N2 C36 N3 -6.7(14) . . . . ?
Fe1 N4 C38 C39 -21.1(16) . . . . ?
Fe1 N4 C38 C37 164.1(10) . . . . ?
Fe1 N5 N6 C42 -3.9(12) . . . . ?
Fe1 N5 C40 C39 13.4(17) . . . . ?
Fe1 N5 C40 C41 -170.1(10) . . . . ?
P1 C16 C21 C20 176.0(10) . . . . ?
P1 C16 C17 C18 -174.2(10) . . . . ?
P1 C2 C3 P2 42.5(10) . . . . ?
P2 C22 C27 C26 -178.1(11) . . . . ?
P2 C22 C23 C24 176.3(10) . . . . ?
P2 C28 C33 C32 -177.2(8) . . . . ?
N3 N4 C38 C39 169.9(11) . . . . ?
N3 N4 C38 C37 -4.9(16) . . . . ?
N7 Fe1 N2 C36 161.3(9) . . . . ?
C12 C11 C10 P1 -176.0(9) . . . . ?
C12 C11 C10 C15 -1.6(17) . . . . ?
C22 P2 C3 C2 78.9(8) . . . . ?
C22 P2 C28 C29 103.3(8) . . . . ?
C22 P2 C28 C33 -79.5(7) . . . . ?
C22 C27 C26 C25 4(2) . . . . ?
C22 C23 C24 C25 0.3(19) . . . . ?
N4 Fe1 N2 C36 8.2(8) . . . . ?
N4 N3 C36 S1 176.9(7) . . . . ?
N4 N3 C36 N2 -0.6(15) . . . . ?
C16 P1 C2 C3 108.3(9) . . . . ?
C16 P1 C10 C11 -51.5(10) . . . . ?
C16 P1 C10 C15 134.5(11) . . . . ?
C16 C21 C20 C19 -1(2) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
N5 Fe1 N2 C36 83.9(12) . . . . ?
N5 N6 C42 S2 177.3(8) . . . . ?
N5 N6 C42 N7 -4.3(15) . . . . ?
C27 C22 C23 C24 0.5(19) . . . . ?
C27 C26 C25 C24 -3(2) . . . . ?
C21 C16 C17 C18 0.1(19) . . . . ?
C21 C20 C19 C18 0(2) . . . . ?
N6 N5 C40 C39 -172.3(11) . . . . ?
N6 N5 C40 C41 4.2(16) . . . . ?
C14 C15 C10 P1 175.2(9) . . . . ?
C14 C15 C10 C11 1.3(18) . . . . ?
C8 C7 C6 Ru1 63.7(8) . . . . ?
C8 C7 C6 C5 -0.3(13) . . . . ?
C7 C8 C4 Ru1 -63.4(8) . . . . ?
C7 C8 C4 C5 0.0(13) . . . . ?
C4 C5 C6 Ru1 -63.1(8) . . . . ?
C4 C5 C6 C7 0.3(13) . . . . ?
C4 C8 C7 Ru1 63.4(8) . . . . ?
C4 C8 C7 C6 0.2(13) . . . . ?
N1 Fe1 N2 C36 -91.3(9) . . . . ?
C42 S2 C43 C44 -167.6(15) . . . . ?
C15 C14 C13 C12 3(2) . . . . ?
C36 S1 C35 C34 -73(2) . . . . ?
C36 N3 N4 Fe1 7.9(11) . . . . ?
C36 N3 N4 C38 177.8(10) . . . . ?
C23 C22 C27 C26 -2.5(19) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C38 C39 C40 N5 4(2) . . . . ?
C38 C39 C40 C41 -172.7(14) . . . . ?
C13 C12 C11 C10 2.5(18) . . . . ?
C13 C14 C15 C10 -1.9(19) . . . . ?
C2 P1 C16 C21 50.9(11) . . . . ?
C2 P1 C16 C17 -134.7(10) . . . . ?
C2 P1 C10 C11 -160.4(9) . . . . ?
C2 P1 C10 C15 25.5(12) . . . . ?
C10 P1 C16 C21 -57.8(10) . . . . ?
C10 P1 C16 C17 116.6(10) . . . . ?
C10 P1 C2 C3 -145.6(8) . . . . ?
C3 P2 C22 C27 81.2(12) . . . . ?
C3 P2 C22 C23 -94.3(10) . . . . ?
C3 P2 C28 C29 -4.8(8) . . . . ?
C3 P2 C28 C33 172.3(6) . . . . ?
C6 C5 C4 Ru1 63.1(8) . . . . ?
C6 C5 C4 C8 -0.2(13) . . . . ?
C17 C16 C21 C20 1.5(18) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 P2 177.1(9) . . . . ?
C30 C29 C28 C33 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C28 P2 C22 C27 -27.8(12) . . . . ?
C28 P2 C22 C23 156.7(10) . . . . ?
C28 P2 C3 C2 -174.3(8) . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C40 C39 C38 N4 0(2) . . . . ?
C40 C39 C38 C37 174.7(14) . . . . ?
C40 N5 N6 C42 -178.6(10) . . . . ?
C43 S2 C42 N7 -1.7(14) . . . . ?
C43 S2 C42 N6 176.5(10) . . . . ?
C35 S1 C36 N3 155.8(11) . . . . ?
C35 S1 C36 N2 -26.8(15) . . . . ?
C9 C8 C7 Ru1 -120.5(13) . . . . ?
C9 C8 C7 C6 176.3(12) . . . . ?
C9 C8 C4 Ru1 120.4(12) . . . . ?
C9 C8 C4 C5 -176.2(12) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.587
_oxdiff_exptl_absorpt_empirical_full_min 0.628
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(5)
2 0.03(5)

####################################################################### 
# 
# 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_cp1ru-feprln4-pf6
_database_code_depnum_ccdc_archive 'CCDC 2202518'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H54 Fe N7 P2 Ru S2, F6 P'
_chemical_formula_sum            'C46 H55 F6 Fe N7 O0.50 P3 Ru S2'
_chemical_formula_weight         1141.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHSPNFFeRu
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.8198(3)
_cell_length_b                   17.0381(3)
_cell_length_c                   19.8147(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.958(2)
_cell_angle_gamma                90
_cell_volume                     5204.83(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44599
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.2660
_cell_measurement_theta_min      1.9060
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63025
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    2.50    --  -28.00  45.00   0.00  360
  2  ω   -118.00  62.00   0.50    2.50    --  -28.00  45.00  90.00  360
  3  ω   -118.00  62.00   0.50    2.50    --  -28.00  45.00 180.00  360
  4  ω   -118.00  62.00   0.50    2.50    --  -28.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234411000
_diffrn_orient_matrix_UB_12      -0.0021629000
_diffrn_orient_matrix_UB_13      -0.0349664000
_diffrn_orient_matrix_UB_21      -0.0392430000
_diffrn_orient_matrix_UB_22      0.0067687000
_diffrn_orient_matrix_UB_23      0.0107604000
_diffrn_orient_matrix_UB_31      0.0051856000
_diffrn_orient_matrix_UB_32      0.0410079000
_diffrn_orient_matrix_UB_33      -0.0036092000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8583
_reflns_number_total             9659
_reflns_odcompleteness_completeness 95.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9659
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.048
_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)+(0.0909P)²+4.4526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C9 \\sim C4 \\sim C12 \\sim C13: within 2A with sigma of 0.05 and sigma for
terminal atoms of 0.1 within 2A
C5 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C12 \\sim C13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C44(H44A,H44B), C36(H36A,H36B), C35(H35A,H35B),
 C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N2(H2), C29(H29), C27(H27), C33(H33), C30(H30), C40(H40), C32(H32),
 C25(H25), C26(H26), C23(H23), C31(H31), C15(H15), C24(H24), C17(H17), C18(H18),
  C7(H7A), C21(H21), C20(H20), C6(H6), C19(H19), C11(H11), C8(H8), C13(H13),
 C12(H12), C14(H14), C5(H5)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C38(H38A,H38B,H38C), C34(H34A,H34B,H34C), C9(H9A,H9B,
 H9C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.87778(2) 0.22713(2) 0.57249(2) 0.04413(11) Uani 1 1 d . . . . .
Fe1 Fe 0.80286(3) 0.46265(3) 0.70256(2) 0.04770(14) Uani 1 1 d . . . . .
P2 P 0.76715(5) 0.15834(5) 0.60019(4) 0.04198(18) Uani 1 1 d . . . . .
P1 P 0.95481(5) 0.18628(5) 0.67734(4) 0.04472(19) Uani 1 1 d . . . . .
S1 S 1.06051(7) 0.57614(7) 0.76305(7) 0.0730(3) Uani 1 1 d . . . . .
S2 S 0.54264(7) 0.53614(8) 0.59197(6) 0.0767(3) Uani 1 1 d . . . . .
P3 P 0.78624(9) 0.67995(9) 0.52229(10) 0.0908(4) Uani 1 1 d . . . . .
N4 N 0.87765(18) 0.44307(18) 0.79099(15) 0.0514(6) Uani 1 1 d . . . . .
N5 N 0.70506(19) 0.42124(19) 0.73116(16) 0.0553(7) Uani 1 1 d . . . . .
N3 N 0.95615(19) 0.4812(2) 0.80554(16) 0.0565(7) Uani 1 1 d . . . . .
N1 N 0.8312(2) 0.37472(18) 0.65015(16) 0.0544(7) Uani 1 1 d . . . . .
N6 N 0.6239(2) 0.4405(2) 0.69314(17) 0.0621(8) Uani 1 1 d . . . . .
N7 N 0.7117(2) 0.5193(2) 0.64451(17) 0.0590(7) Uani 1 1 d . . . . .
H7 H 0.720378 0.557547 0.618589 0.071 Uiso 1 1 calc R U . . .
N2 N 0.8903(2) 0.53945(18) 0.70229(17) 0.0565(7) Uani 1 1 d . . . . .
H2 H 0.885564 0.576362 0.672068 0.068 Uiso 1 1 calc R U . . .
C1 C 0.8472(2) 0.3182(2) 0.62207(17) 0.0451(7) Uani 1 1 d . . . . .
C22 C 0.7376(2) 0.0684(2) 0.54945(18) 0.0510(7) Uani 1 1 d . . . . .
C2 C 0.8782(2) 0.1636(2) 0.73207(17) 0.0505(7) Uani 1 1 d . . . . .
H2A H 0.906628 0.130120 0.770026 0.061 Uiso 1 1 calc R U . . .
H2B H 0.861781 0.211864 0.751671 0.061 Uiso 1 1 calc R U . . .
C37 C 0.9591(2) 0.5298(2) 0.7537(2) 0.0547(8) Uani 1 1 d . . . . .
C41 C 0.7090(3) 0.3634(3) 0.7778(2) 0.0649(10) Uani 1 1 d . . . . .
C3 C 0.7965(2) 0.1224(2) 0.69152(18) 0.0519(8) Uani 1 1 d . . . . .
H3A H 0.748811 0.132343 0.713753 0.062 Uiso 1 1 calc R U . . .
H3B H 0.806372 0.066237 0.691788 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6610(2) 0.2050(2) 0.59167(18) 0.0479(7) Uani 1 1 d . . . . .
C29 C 0.6426(2) 0.2754(2) 0.5572(2) 0.0596(9) Uani 1 1 d . . . . .
H29 H 0.685685 0.301648 0.541053 0.071 Uiso 1 1 calc R U . . .
C27 C 0.6625(3) 0.0621(2) 0.4980(2) 0.0619(9) Uani 1 1 d . . . . .
H27 H 0.623146 0.103490 0.490305 0.074 Uiso 1 1 calc R U . . .
C33 C 0.5946(2) 0.1663(3) 0.6147(2) 0.0651(10) Uani 1 1 d . . . . .
H33 H 0.605876 0.118880 0.638226 0.078 Uiso 1 1 calc R U . . .
C39 C 0.8649(2) 0.3895(3) 0.8366(2) 0.0600(9) Uani 1 1 d . . . . .
C30 C 0.5596(3) 0.3072(3) 0.5466(3) 0.0800(13) Uani 1 1 d . . . . .
H30 H 0.547769 0.355236 0.524178 0.096 Uiso 1 1 calc R U . . .
C43 C 0.6338(2) 0.4944(2) 0.64761(19) 0.0579(9) Uani 1 1 d . . . . .
C40 C 0.7863(3) 0.3504(3) 0.8266(2) 0.0667(10) Uani 1 1 d . . . . .
H40 H 0.784878 0.309112 0.856970 0.080 Uiso 1 1 calc R U . . .
C10 C 1.0251(2) 0.0998(2) 0.67957(19) 0.0568(8) Uani 1 1 d . . . . .
C16 C 1.0310(2) 0.2540(2) 0.7308(2) 0.0543(8) Uani 1 1 d . . . . .
C32 C 0.5124(3) 0.1986(3) 0.6027(3) 0.0787(13) Uani 1 1 d . . . . .
H32 H 0.468593 0.172303 0.617871 0.094 Uiso 1 1 calc R U . . .
C25 C 0.6993(3) -0.0667(3) 0.4691(3) 0.0788(13) Uani 1 1 d . . . . .
H25 H 0.685507 -0.112550 0.443499 0.095 Uiso 1 1 calc R U . . .
C26 C 0.6453(3) -0.0052(3) 0.4579(2) 0.0738(12) Uani 1 1 d . . . . .
H26 H 0.595495 -0.007613 0.422573 0.089 Uiso 1 1 calc R U . . .
C23 C 0.7943(3) 0.0058(3) 0.5586(3) 0.0803(14) Uani 1 1 d . . . . .
H23 H 0.845884 0.008990 0.592026 0.096 Uiso 1 1 calc R U . . .
C31 C 0.4949(3) 0.2677(3) 0.5691(3) 0.0821(14) Uani 1 1 d . . . . .
H31 H 0.439299 0.288738 0.561160 0.099 Uiso 1 1 calc R U . . .
C42 C 0.6303(3) 0.3146(4) 0.7779(3) 0.0958(17) Uani 1 1 d . . . . .
H42A H 0.587280 0.346305 0.792248 0.144 Uiso 1 1 calc R U . . .
H42B H 0.645852 0.271497 0.809429 0.144 Uiso 1 1 calc R U . . .
H42C H 0.607272 0.294827 0.732124 0.144 Uiso 1 1 calc R U . . .
F4 F 0.7643(5) 0.6797(3) 0.5990(4) 0.207(3) Uani 1 1 d . . . . .
C15 C 1.0005(3) 0.0255(3) 0.6959(2) 0.0679(10) Uani 1 1 d . . . . .
H15 H 0.947447 0.018086 0.707853 0.082 Uiso 1 1 calc R U . . .
F2 F 0.7172(4) 0.6154(3) 0.5051(3) 0.179(2) Uani 1 1 d . . . . .
C38 C 0.9352(3) 0.3721(3) 0.8995(2) 0.0782(13) Uani 1 1 d . . . . .
H38A H 0.986932 0.356487 0.885296 0.117 Uiso 1 1 calc R U . . .
H38B H 0.916763 0.330422 0.925426 0.117 Uiso 1 1 calc R U . . .
H38C H 0.946903 0.418229 0.927838 0.117 Uiso 1 1 calc R U . . .
C24 C 0.7761(4) -0.0615(3) 0.5191(3) 0.0889(15) Uani 1 1 d . . . . .
H24 H 0.815102 -0.103129 0.526106 0.107 Uiso 1 1 calc R U . . .
C17 C 1.0599(3) 0.3189(3) 0.7022(3) 0.0691(11) Uani 1 1 d . . . . .
H17 H 1.039272 0.329690 0.655372 0.083 Uiso 1 1 calc R U . . .
C18 C 1.1207(3) 0.3697(3) 0.7434(3) 0.0827(14) Uani 1 1 d . . . . .
H18 H 1.141167 0.413172 0.723577 0.099 Uiso 1 1 calc R U . . .
C7 C 0.8527(3) 0.1863(4) 0.4634(2) 0.0799(14) Uani 1 1 d . . . . .
H7A H 0.808411 0.150809 0.446266 0.096 Uiso 1 1 calc R U . . .
C21 C 1.0619(3) 0.2388(3) 0.8013(2) 0.0719(11) Uani 1 1 d . . . . .
H21 H 1.042942 0.194800 0.821445 0.086 Uiso 1 1 calc R U . . .
F1 F 0.8540(4) 0.7468(4) 0.5490(4) 0.178(2) Uani 1 1 d . . . . .
C20 C 1.1214(3) 0.2905(4) 0.8415(3) 0.0887(15) Uani 1 1 d . . . . .
H20 H 1.141976 0.280648 0.888447 0.106 Uiso 1 1 calc R U . . .
C6 C 0.9379(4) 0.1670(4) 0.4944(3) 0.0919(16) Uani 1 1 d . . . . .
H6 H 0.961840 0.117047 0.501804 0.110 Uiso 1 1 calc R U . . .
F3 F 0.8239(5) 0.6690(5) 0.4568(2) 0.219(4) Uani 1 1 d . . . . .
C19 C 1.1495(3) 0.3548(3) 0.8125(3) 0.0867(15) Uani 1 1 d . . . . .
H19 H 1.188618 0.388981 0.839862 0.104 Uiso 1 1 calc R U . . .
C11 C 1.1063(3) 0.1107(3) 0.6641(3) 0.0863(14) Uani 1 1 d . . . . .
H11 H 1.125266 0.160530 0.655380 0.104 Uiso 1 1 calc R U . . .
C44 C 0.4511(3) 0.4865(5) 0.6129(3) 0.103(2) Uani 1 1 d . . . . .
H44A H 0.439945 0.438378 0.586231 0.123 Uiso 1 1 calc R U . . .
H44B H 0.464967 0.472594 0.661571 0.123 Uiso 1 1 calc R U . . .
F6 F 0.7170(4) 0.7476(4) 0.5143(6) 0.224(4) Uani 1 1 d . . . . .
C8 C 0.8447(4) 0.2674(4) 0.4622(2) 0.0837(14) Uani 1 1 d . . . . .
H8 H 0.793933 0.294369 0.442949 0.100 Uiso 1 1 calc R U . . .
C36 C 1.0380(4) 0.6580(3) 0.7031(3) 0.0873(14) Uani 1 1 d . . . . .
H36A H 1.022759 0.638441 0.655922 0.105 Uiso 1 1 calc R U . . .
H36B H 0.989216 0.687871 0.711559 0.105 Uiso 1 1 calc R U . . .
C13 C 1.1325(4) -0.0292(4) 0.6777(4) 0.0972(16) Uani 1 1 d . U . . .
H13 H 1.168117 -0.072399 0.676789 0.117 Uiso 1 1 calc R U . . .
C12 C 1.1590(4) 0.0440(5) 0.6622(4) 0.1067(19) Uani 1 1 d . U . . .
H12 H 1.212221 0.049861 0.650219 0.128 Uiso 1 1 calc R U . . .
C14 C 1.0554(4) -0.0387(3) 0.6942(3) 0.0925(16) Uani 1 1 d . . . . .
H14 H 1.038246 -0.088531 0.704786 0.111 Uiso 1 1 calc R U . . .
C5 C 0.9812(4) 0.2411(5) 0.5126(3) 0.104(2) Uani 1 1 d . U . . .
H5 H 1.039537 0.246868 0.533933 0.125 Uiso 1 1 calc R U . . .
C4 C 0.9226(4) 0.3028(4) 0.4935(3) 0.0973(17) Uani 1 1 d . U . . .
F5 F 0.8513(6) 0.6170(6) 0.5544(4) 0.253(5) Uani 1 1 d . . . . .
C35 C 1.1168(6) 0.7104(5) 0.7120(4) 0.123(2) Uani 1 1 d . . . . .
H35A H 1.162541 0.679805 0.699374 0.148 Uiso 1 1 calc R U . . .
H35B H 1.102475 0.752321 0.678240 0.148 Uiso 1 1 calc R U . . .
C34 C 1.1525(7) 0.7459(6) 0.7767(5) 0.156(4) Uani 1 1 d . . . . .
H34A H 1.213846 0.752488 0.781808 0.233 Uiso 1 1 calc R U . . .
H34B H 1.141816 0.713112 0.813322 0.233 Uiso 1 1 calc R U . . .
H34C H 1.125948 0.796262 0.778939 0.233 Uiso 1 1 calc R U . . .
C45 C 0.3706(4) 0.5366(6) 0.5978(7) 0.167(5) Uani 1 1 d . . . . .
H45A H 0.386904 0.588535 0.616264 0.200 Uiso 1 1 calc R U . . .
H45B H 0.352386 0.541982 0.547888 0.200 Uiso 1 1 calc R U . . .
C9 C 0.9365(8) 0.3928(6) 0.4976(5) 0.167(4) Uani 1 1 d . U . . .
H9A H 0.928905 0.413794 0.451711 0.251 Uiso 1 1 calc R U . . .
H9B H 0.994077 0.404065 0.523531 0.251 Uiso 1 1 calc R U . . .
H9C H 0.894993 0.416185 0.520199 0.251 Uiso 1 1 calc R U . . .
C46 C 0.2997(5) 0.5136(8) 0.6216(6) 0.181(5) Uani 1 1 d . . . . .
H46A H 0.249760 0.511740 0.583778 0.271 Uiso 1 1 calc R U . . .
H46B H 0.289574 0.550428 0.655660 0.271 Uiso 1 1 calc R U . . .
H46C H 0.309911 0.462485 0.642247 0.271 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.2736(8) . ?
Ru1 P1 2.2693(9) . ?
Ru1 C1 1.955(4) . ?
Ru1 C7 2.221(4) . ?
Ru1 C6 2.238(5) . ?
Ru1 C8 2.238(5) . ?
Ru1 C5 2.239(4) . ?
Ru1 C4 2.262(5) . ?
Fe1 N4 1.911(3) . ?
Fe1 N5 1.899(3) . ?
Fe1 N1 1.932(3) . ?
Fe1 N7 1.894(3) . ?
Fe1 N2 1.905(3) . ?
P2 C22 1.835(3) . ?
P2 C3 1.868(3) . ?
P2 C28 1.831(3) . ?
P1 C2 1.840(4) . ?
P1 C10 1.840(4) . ?
P1 C16 1.826(4) . ?
S1 C37 1.761(4) . ?
S1 C36 1.815(5) . ?
S2 C43 1.757(4) . ?
S2 C44 1.803(6) . ?
P3 F4 1.633(6) . ?
P3 F2 1.533(4) . ?
P3 F1 1.573(5) . ?
P3 F3 1.555(6) . ?
P3 F6 1.573(6) . ?
P3 F5 1.524(6) . ?
N4 N3 1.373(4) . ?
N4 C39 1.331(5) . ?
N5 N6 1.374(4) . ?
N5 C41 1.344(5) . ?
N3 C37 1.328(5) . ?
N1 C1 1.168(5) . ?
N6 C43 1.320(6) . ?
N7 H7 0.8600 . ?
N7 C43 1.319(5) . ?
N2 H2 0.8600 . ?
N2 C37 1.324(5) . ?
C22 C27 1.385(5) . ?
C22 C23 1.379(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.530(5) . ?
C41 C40 1.396(6) . ?
C41 C42 1.497(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C28 C29 1.378(5) . ?
C28 C33 1.400(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.387(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.382(6) . ?
C39 C40 1.386(6) . ?
C39 C38 1.502(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(8) . ?
C40 H40 0.9300 . ?
C10 C15 1.385(6) . ?
C10 C11 1.398(6) . ?
C16 C17 1.367(6) . ?
C16 C21 1.398(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.351(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.339(7) . ?
C25 C24 1.388(7) . ?
C26 H26 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.381(6) . ?
C31 H31 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.401(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.410(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(8) . ?
C7 H7A 0.9300 . ?
C7 C6 1.390(8) . ?
C7 C8 1.386(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.400(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.357(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.443(9) . ?
C19 H19 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.414(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.506(9) . ?
C8 H8 0.9300 . ?
C8 C4 1.388(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.511(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.373(10) . ?
C13 C14 1.341(9) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.397(10) . ?
C4 C9 1.547(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.415(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.369(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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
P1 Ru1 P2 84.57(3) . . ?
C1 Ru1 P2 89.83(9) . . ?
C1 Ru1 P1 85.76(9) . . ?
C1 Ru1 C7 136.68(19) . . ?
C1 Ru1 C6 154.5(2) . . ?
C1 Ru1 C8 102.57(18) . . ?
C1 Ru1 C5 118.4(2) . . ?
C1 Ru1 C4 92.7(2) . . ?
C7 Ru1 P2 95.42(13) . . ?
C7 Ru1 P1 137.51(16) . . ?
C7 Ru1 C6 36.3(2) . . ?
C7 Ru1 C8 36.2(2) . . ?
C7 Ru1 C5 60.63(19) . . ?
C7 Ru1 C4 61.3(2) . . ?
C6 Ru1 P2 113.61(18) . . ?
C6 Ru1 P1 105.58(16) . . ?
C6 Ru1 C5 37.6(2) . . ?
C6 Ru1 C4 62.3(3) . . ?
C8 Ru1 P2 111.70(15) . . ?
C8 Ru1 P1 161.44(15) . . ?
C8 Ru1 C6 60.5(2) . . ?
C8 Ru1 C5 59.2(2) . . ?
C8 Ru1 C4 35.9(2) . . ?
C5 Ru1 P2 151.20(19) . . ?
C5 Ru1 P1 102.21(18) . . ?
C5 Ru1 C4 36.2(3) . . ?
C4 Ru1 P2 147.03(17) . . ?
C4 Ru1 P1 128.40(17) . . ?
N4 Fe1 N1 100.77(13) . . ?
N5 Fe1 N4 92.28(13) . . ?
N5 Fe1 N1 100.08(14) . . ?
N5 Fe1 N2 153.73(14) . . ?
N7 Fe1 N4 151.18(14) . . ?
N7 Fe1 N5 79.07(14) . . ?
N7 Fe1 N1 107.77(14) . . ?
N7 Fe1 N2 95.89(14) . . ?
N2 Fe1 N4 79.74(13) . . ?
N2 Fe1 N1 105.97(14) . . ?
C22 P2 Ru1 114.43(12) . . ?
C22 P2 C3 103.58(17) . . ?
C3 P2 Ru1 111.42(11) . . ?
C28 P2 Ru1 119.57(12) . . ?
C28 P2 C22 101.33(16) . . ?
C28 P2 C3 104.79(16) . . ?
C2 P1 Ru1 108.34(11) . . ?
C2 P1 C10 106.98(18) . . ?
C10 P1 Ru1 117.72(12) . . ?
C16 P1 Ru1 119.09(13) . . ?
C16 P1 C2 103.17(17) . . ?
C16 P1 C10 100.07(16) . . ?
C37 S1 C36 103.6(2) . . ?
C43 S2 C44 104.7(2) . . ?
F2 P3 F4 85.1(3) . . ?
F2 P3 F1 172.8(3) . . ?
F2 P3 F3 96.7(3) . . ?
F2 P3 F6 93.3(4) . . ?
F1 P3 F4 87.7(3) . . ?
F1 P3 F6 84.8(4) . . ?
F3 P3 F4 167.7(5) . . ?
F3 P3 F1 90.4(3) . . ?
F3 P3 F6 113.0(5) . . ?
F6 P3 F4 78.9(5) . . ?
F5 P3 F4 82.8(4) . . ?
F5 P3 F2 88.2(6) . . ?
F5 P3 F1 91.4(6) . . ?
F5 P3 F3 85.2(5) . . ?
F5 P3 F6 161.4(5) . . ?
N3 N4 Fe1 117.1(2) . . ?
C39 N4 Fe1 125.8(3) . . ?
C39 N4 N3 116.7(3) . . ?
N6 N5 Fe1 118.1(3) . . ?
C41 N5 Fe1 124.3(2) . . ?
C41 N5 N6 116.5(3) . . ?
C37 N3 N4 108.6(3) . . ?
C1 N1 Fe1 175.3(3) . . ?
C43 N6 N5 107.6(3) . . ?
Fe1 N7 H7 123.2 . . ?
C43 N7 Fe1 113.6(3) . . ?
C43 N7 H7 123.2 . . ?
Fe1 N2 H2 123.7 . . ?
C37 N2 Fe1 112.6(3) . . ?
C37 N2 H2 123.7 . . ?
N1 C1 Ru1 176.9(3) . . ?
C27 C22 P2 122.6(3) . . ?
C23 C22 P2 119.7(3) . . ?
C23 C22 C27 117.6(4) . . ?
P1 C2 H2A 109.2 . . ?
P1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 P1 112.2(2) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N3 C37 S1 112.8(3) . . ?
N2 C37 S1 126.7(3) . . ?
N2 C37 N3 120.5(3) . . ?
N5 C41 C40 119.4(4) . . ?
N5 C41 C42 119.8(4) . . ?
C40 C41 C42 120.8(4) . . ?
P2 C3 H3A 109.5 . . ?
P2 C3 H3B 109.5 . . ?
C2 C3 P2 110.9(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C29 C28 P2 120.7(3) . . ?
C29 C28 C33 118.7(3) . . ?
C33 C28 P2 120.3(3) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C22 C27 H27 119.6 . . ?
C22 C27 C26 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
N4 C39 C40 120.0(3) . . ?
N4 C39 C38 120.2(4) . . ?
C40 C39 C38 119.8(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
N6 C43 S2 120.3(3) . . ?
N7 C43 S2 119.0(3) . . ?
N7 C43 N6 120.7(3) . . ?
C41 C40 H40 115.0 . . ?
C39 C40 C41 130.0(4) . . ?
C39 C40 H40 115.0 . . ?
C15 C10 P1 122.5(3) . . ?
C15 C10 C11 119.5(4) . . ?
C11 C10 P1 118.0(4) . . ?
C17 C16 P1 120.6(3) . . ?
C17 C16 C21 119.4(4) . . ?
C21 C16 P1 120.0(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.5(4) . . ?
C24 C25 H25 120.3 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 121.1(4) . . ?
C25 C26 H26 119.5 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 119.9(5) . . ?
C14 C15 H15 120.0 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 H24 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
Ru1 C7 H7A 120.9 . . ?
C6 C7 Ru1 72.5(3) . . ?
C6 C7 H7A 125.7 . . ?
C8 C7 Ru1 72.6(3) . . ?
C8 C7 H7A 125.7 . . ?
C8 C7 C6 108.6(5) . . ?
C16 C21 H21 120.3 . . ?
C16 C21 C20 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.7 . . ?
Ru1 C6 H6 122.1 . . ?
C7 C6 Ru1 71.2(3) . . ?
C7 C6 H6 127.4 . . ?
C7 C6 C5 105.2(6) . . ?
C5 C6 Ru1 71.2(3) . . ?
C5 C6 H6 127.4 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(5) . . ?
C12 C11 H11 120.8 . . ?
S2 C44 H44A 109.2 . . ?
S2 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 S2 112.1(6) . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
Ru1 C8 H8 122.9 . . ?
C7 C8 Ru1 71.2(3) . . ?
C7 C8 H8 124.5 . . ?
C7 C8 C4 111.0(6) . . ?
C4 C8 Ru1 73.0(3) . . ?
C4 C8 H8 124.5 . . ?
S1 C36 H36A 109.7 . . ?
S1 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 S1 110.0(4) . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.3(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 121.0(6) . . ?
C13 C14 H14 119.5 . . ?
Ru1 C5 H5 122.6 . . ?
C6 C5 Ru1 71.2(2) . . ?
C6 C5 H5 125.0 . . ?
C4 C5 Ru1 72.8(3) . . ?
C4 C5 C6 110.0(5) . . ?
C4 C5 H5 125.0 . . ?
C8 C4 Ru1 71.1(3) . . ?
C8 C4 C5 105.2(6) . . ?
C8 C4 C9 123.8(8) . . ?
C5 C4 Ru1 71.0(3) . . ?
C5 C4 C9 130.8(7) . . ?
C9 C4 Ru1 126.2(5) . . ?
C36 C35 H35A 107.2 . . ?
C36 C35 H35B 107.2 . . ?
H35A C35 H35B 106.8 . . ?
C34 C35 C36 120.7(7) . . ?
C34 C35 H35A 107.2 . . ?
C34 C35 H35B 107.2 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C44 C45 H45A 107.5 . . ?
C44 C45 H45B 107.5 . . ?
H45A C45 H45B 107.0 . . ?
C46 C45 C44 119.4(11) . . ?
C46 C45 H45A 107.5 . . ?
C46 C45 H45B 107.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P2 C22 C27 -106.6(3) . . . . ?
Ru1 P2 C22 C23 68.6(4) . . . . ?
Ru1 P2 C3 C2 13.8(3) . . . . ?
Ru1 P2 C28 C29 11.8(4) . . . . ?
Ru1 P2 C28 C33 -173.8(3) . . . . ?
Ru1 P1 C2 C3 39.7(3) . . . . ?
Ru1 P1 C10 C15 -99.4(3) . . . . ?
Ru1 P1 C10 C11 80.6(4) . . . . ?
Ru1 P1 C16 C17 -18.1(4) . . . . ?
Ru1 P1 C16 C21 163.2(3) . . . . ?
Ru1 C7 C6 C5 -63.6(3) . . . . ?
Ru1 C7 C8 C4 62.5(3) . . . . ?
Ru1 C6 C5 C4 -62.9(3) . . . . ?
Ru1 C8 C4 C5 63.3(3) . . . . ?
Ru1 C8 C4 C9 -121.5(6) . . . . ?
Ru1 C5 C4 C8 -63.4(3) . . . . ?
Ru1 C5 C4 C9 121.9(7) . . . . ?
Fe1 N4 N3 C37 4.7(4) . . . . ?
Fe1 N4 C39 C40 -9.9(6) . . . . ?
Fe1 N4 C39 C38 170.9(3) . . . . ?
Fe1 N5 N6 C43 -7.9(4) . . . . ?
Fe1 N5 C41 C40 24.1(6) . . . . ?
Fe1 N5 C41 C42 -157.0(4) . . . . ?
Fe1 N7 C43 S2 -175.31(19) . . . . ?
Fe1 N7 C43 N6 6.6(5) . . . . ?
Fe1 N2 C37 S1 167.8(2) . . . . ?
Fe1 N2 C37 N3 -12.4(5) . . . . ?
P2 C22 C27 C26 175.8(3) . . . . ?
P2 C22 C23 C24 -177.0(5) . . . . ?
P2 C28 C29 C30 175.1(3) . . . . ?
P2 C28 C33 C32 -174.2(3) . . . . ?
P1 C2 C3 P2 -33.6(3) . . . . ?
P1 C10 C15 C14 177.6(4) . . . . ?
P1 C10 C11 C12 -176.8(5) . . . . ?
P1 C16 C17 C18 -178.1(4) . . . . ?
P1 C16 C21 C20 178.9(4) . . . . ?
S1 C36 C35 C34 -58.8(10) . . . . ?
S2 C44 C45 C46 -168.7(7) . . . . ?
N4 Fe1 N5 N6 161.4(3) . . . . ?
N4 Fe1 N5 C41 -31.4(3) . . . . ?
N4 Fe1 N7 C43 -82.7(4) . . . . ?
N4 N3 C37 S1 -175.0(2) . . . . ?
N4 N3 C37 N2 5.1(5) . . . . ?
N4 C39 C40 C41 -8.2(8) . . . . ?
N5 Fe1 N7 C43 -8.1(3) . . . . ?
N5 N6 C43 S2 -177.4(3) . . . . ?
N5 N6 C43 N7 0.6(5) . . . . ?
N5 C41 C40 C39 0.7(8) . . . . ?
N3 N4 C39 C40 178.0(4) . . . . ?
N3 N4 C39 C38 -1.2(6) . . . . ?
N1 Fe1 N5 N6 -97.2(3) . . . . ?
N1 Fe1 N5 C41 70.0(3) . . . . ?
N1 Fe1 N7 C43 89.1(3) . . . . ?
N6 N5 C41 C40 -168.5(4) . . . . ?
N6 N5 C41 C42 10.4(6) . . . . ?
N7 Fe1 N5 N6 9.1(3) . . . . ?
N7 Fe1 N5 C41 176.3(4) . . . . ?
N2 Fe1 N5 N6 90.2(4) . . . . ?
N2 Fe1 N5 C41 -102.6(4) . . . . ?
N2 Fe1 N7 C43 -162.1(3) . . . . ?
C22 P2 C3 C2 137.3(3) . . . . ?
C22 P2 C28 C29 -114.9(3) . . . . ?
C22 P2 C28 C33 59.4(3) . . . . ?
C22 C27 C26 C25 2.1(7) . . . . ?
C22 C23 C24 C25 0.1(9) . . . . ?
C2 P1 C10 C15 22.7(4) . . . . ?
C2 P1 C10 C11 -157.3(4) . . . . ?
C2 P1 C16 C17 -138.1(3) . . . . ?
C2 P1 C16 C21 43.2(4) . . . . ?
C37 S1 C36 C35 172.4(5) . . . . ?
C41 N5 N6 C43 -176.1(4) . . . . ?
C3 P2 C22 C27 131.9(3) . . . . ?
C3 P2 C22 C23 -52.8(4) . . . . ?
C3 P2 C28 C29 137.6(3) . . . . ?
C3 P2 C28 C33 -48.1(3) . . . . ?
C28 P2 C22 C27 23.5(4) . . . . ?
C28 P2 C22 C23 -161.3(4) . . . . ?
C28 P2 C3 C2 -116.8(3) . . . . ?
C28 C29 C30 C31 -1.4(7) . . . . ?
C28 C33 C32 C31 -0.5(7) . . . . ?
C29 C28 C33 C32 0.2(6) . . . . ?
C29 C30 C31 C32 1.1(8) . . . . ?
C27 C22 C23 C24 -1.5(8) . . . . ?
C33 C28 C29 C30 0.7(6) . . . . ?
C33 C32 C31 C30 -0.2(8) . . . . ?
C39 N4 N3 C37 177.5(3) . . . . ?
C43 S2 C44 C45 152.7(6) . . . . ?
C10 P1 C2 C3 -88.1(3) . . . . ?
C10 P1 C16 C17 111.6(4) . . . . ?
C10 P1 C16 C21 -67.0(4) . . . . ?
C10 C15 C14 C13 0.6(8) . . . . ?
C10 C11 C12 C13 -2.5(10) . . . . ?
C16 P1 C2 C3 166.9(3) . . . . ?
C16 P1 C10 C15 129.9(4) . . . . ?
C16 P1 C10 C11 -50.0(4) . . . . ?
C16 C17 C18 C19 -1.4(7) . . . . ?
C16 C21 C20 C19 -0.1(8) . . . . ?
C26 C25 C24 C23 2.5(9) . . . . ?
C23 C22 C27 C26 0.5(7) . . . . ?
C42 C41 C40 C39 -178.1(5) . . . . ?
C15 C10 C11 C12 3.3(8) . . . . ?
C38 C39 C40 C41 171.0(5) . . . . ?
C24 C25 C26 C27 -3.6(8) . . . . ?
C17 C16 C21 C20 0.2(7) . . . . ?
C17 C18 C19 C20 1.5(8) . . . . ?
C7 C6 C5 Ru1 63.5(3) . . . . ?
C7 C6 C5 C4 0.7(5) . . . . ?
C7 C8 C4 Ru1 -61.4(3) . . . . ?
C7 C8 C4 C5 1.9(5) . . . . ?
C7 C8 C4 C9 177.1(6) . . . . ?
C21 C16 C17 C18 0.6(7) . . . . ?
C21 C20 C19 C18 -0.7(8) . . . . ?
C6 C7 C8 Ru1 -64.0(3) . . . . ?
C6 C7 C8 C4 -1.5(5) . . . . ?
C6 C5 C4 Ru1 61.8(3) . . . . ?
C6 C5 C4 C8 -1.5(5) . . . . ?
C6 C5 C4 C9 -176.3(6) . . . . ?
C11 C10 C15 C14 -2.4(7) . . . . ?
C44 S2 C43 N6 -1.8(4) . . . . ?
C44 S2 C43 N7 -179.9(4) . . . . ?
C8 C7 C6 Ru1 64.1(3) . . . . ?
C8 C7 C6 C5 0.5(5) . . . . ?
C36 S1 C37 N3 -163.4(3) . . . . ?
C36 S1 C37 N2 16.5(4) . . . . ?
C12 C13 C14 C15 0.2(10) . . . . ?
C14 C13 C12 C11 0.8(11) . . . . ?

_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 0.500 16.1 1.0 ?
2 0.500 0.500 0.000 16.1 1.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.652
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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_cp5ru-feprln4-i
_database_code_depnum_ccdc_archive 'CCDC 2202519'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H62 Fe N7 P2 Ru S2, I'
_chemical_formula_sum            'C50 H62 Fe I N7 P2 Ru S2'
_chemical_formula_weight         1170.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHPSFFeRuN
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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                   15.8862(4)
_cell_length_b                   15.2435(4)
_cell_length_c                   22.9894(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.041(3)
_cell_angle_gamma                90
_cell_volume                     5293.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.2010
_cell_measurement_theta_min      1.7330
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50139
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.291
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    3.00    --  -28.00  45.00   0.00  360
  2  ω   -118.00  42.00   0.50    3.00    --  -28.00  45.00  90.00  320
  3  ω   -118.00  22.00   0.50    3.00    --  -28.00  45.00 180.00  280
  4  ω   -118.00 -38.00   0.50    3.00    --  -28.00  45.00 270.00  160
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0340846000
_diffrn_orient_matrix_UB_12      0.0131954000
_diffrn_orient_matrix_UB_13      -0.0266762000
_diffrn_orient_matrix_UB_21      0.0290947000
_diffrn_orient_matrix_UB_22      -0.0060271000
_diffrn_orient_matrix_UB_23      -0.0176641000
_diffrn_orient_matrix_UB_31      -0.0140932000
_diffrn_orient_matrix_UB_32      -0.0442209000
_diffrn_orient_matrix_UB_33      -0.0055717000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8863
_reflns_number_total             9904
_reflns_odcompleteness_completeness 95.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.25
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         9904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.034
_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)+(0.0430P)²+3.8277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0770
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C48(H48A,H48B), C49(H49A,H49B), C40(H40A,H40B),
 C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C37(H37), C31(H31), C16(H16), C21(H21), C27(H27), C33(H33),
 C36(H36), C35(H35), C19(H19), C25(H25), C34(H34), C22(H22), C23(H23), C30(H30),
  C29(H29), C44(H44), C24(H24), C28(H28), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C13(H13A,H13B,
 H13C), C12(H12A,H12B,H12C), C50(H50A,H50B,H50C), C46(H46A,H46B,H46C), C42(H42A,
 H42B,H42C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.18361(2) 0.41756(2) 0.74515(2) 0.02464(6) Uani 1 1 d . . . . .
I1 I 0.21474(2) -0.04749(2) 0.75320(2) 0.05525(7) Uani 1 1 d . . . . .
Fe1 Fe 0.39732(2) 0.17672(2) 0.73244(2) 0.03066(8) Uani 1 1 d . . . . .
P2 P 0.21492(4) 0.48582(4) 0.66546(3) 0.02981(13) Uani 1 1 d . . . . .
P1 P 0.30045(4) 0.50059(4) 0.80329(3) 0.03024(13) Uani 1 1 d . . . . .
S2 S 0.25953(6) 0.06778(6) 0.54834(3) 0.0563(2) Uani 1 1 d . . . . .
S1 S 0.49589(8) 0.07120(8) 0.92131(4) 0.0828(3) Uani 1 1 d . . . . .
N1 N 0.31864(14) 0.27442(14) 0.73383(10) 0.0377(5) Uani 1 1 d . . . . .
N7 N 0.32594(16) 0.09851(16) 0.67314(10) 0.0391(5) Uani 1 1 d . . . . .
N5 N 0.43602(14) 0.20475(15) 0.66349(10) 0.0374(5) Uani 1 1 d . . . . .
N6 N 0.38718(16) 0.17023(16) 0.60792(10) 0.0438(5) Uani 1 1 d . . . . .
N2 N 0.40229(17) 0.10443(16) 0.80040(10) 0.0410(5) Uani 1 1 d . . . . .
N4 N 0.50810(14) 0.21249(15) 0.78858(10) 0.0388(5) Uani 1 1 d . . . . .
N3 N 0.52977(15) 0.18134(16) 0.84732(11) 0.0459(6) Uani 1 1 d . . . . .
C26 C 0.16850(17) 0.59514(16) 0.63935(12) 0.0367(5) Uani 1 1 d . . . . .
C15 C 0.27864(19) 0.57671(18) 0.90915(12) 0.0418(6) Uani 1 1 d . . . . .
H15 H 0.296282 0.522146 0.926823 0.050 Uiso 1 1 calc R U . . .
C14 C 0.27736(17) 0.59213(16) 0.84878(11) 0.0358(5) Uani 1 1 d . . . . .
C1 C 0.27036(15) 0.33001(16) 0.73775(10) 0.0296(5) Uani 1 1 d . . . . .
C32 C 0.19140(18) 0.42491(16) 0.59325(11) 0.0351(5) Uani 1 1 d . . . . .
C37 C 0.10817(19) 0.4326(2) 0.54921(13) 0.0446(6) Uani 1 1 d . . . . .
H37 H 0.067058 0.471756 0.555726 0.053 Uiso 1 1 calc R U . . .
C47 C 0.32823(17) 0.11436(18) 0.61717(12) 0.0390(6) Uani 1 1 d . . . . .
C8 C 0.10728(17) 0.31192(17) 0.77620(12) 0.0378(6) Uani 1 1 d . . . . .
C20 C 0.38702(17) 0.44322(17) 0.86305(11) 0.0363(5) Uani 1 1 d . . . . .
C4 C 0.10753(16) 0.38778(17) 0.81228(11) 0.0345(5) Uani 1 1 d . . . . .
C31 C 0.1792(2) 0.6349(2) 0.58741(14) 0.0523(7) Uani 1 1 d . . . . .
H31 H 0.207297 0.604884 0.563423 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2539(2) 0.6419(2) 0.94306(14) 0.0544(7) Uani 1 1 d . . . . .
H16 H 0.254776 0.630537 0.983000 0.065 Uiso 1 1 calc R U . . .
C6 C 0.03266(16) 0.42317(18) 0.71151(12) 0.0385(6) Uani 1 1 d . . . . .
C21 C 0.37091(19) 0.35989(19) 0.88203(12) 0.0443(6) Uani 1 1 d . . . . .
H21 H 0.318162 0.331391 0.861896 0.053 Uiso 1 1 calc R U . . .
C7 C 0.06215(16) 0.33395(18) 0.71341(12) 0.0391(6) Uani 1 1 d . . . . .
C27 C 0.12602(19) 0.64140(18) 0.67403(13) 0.0441(6) Uani 1 1 d . . . . .
H27 H 0.117662 0.615333 0.708400 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2516(2) 0.36505(19) 0.58286(12) 0.0468(7) Uani 1 1 d . . . . .
H33 H 0.306939 0.358115 0.611859 0.056 Uiso 1 1 calc R U . . .
C3 C 0.33533(17) 0.50823(18) 0.69066(12) 0.0385(6) Uani 1 1 d . . . . .
H3A H 0.368000 0.453822 0.693401 0.046 Uiso 1 1 calc R U . . .
H3B H 0.350174 0.546229 0.661425 0.046 Uiso 1 1 calc R U . . .
C36 C 0.0858(2) 0.3828(2) 0.49580(13) 0.0555(8) Uani 1 1 d . . . . .
H36 H 0.030234 0.388836 0.466910 0.067 Uiso 1 1 calc R U . . .
C35 C 0.1466(3) 0.3244(2) 0.48595(14) 0.0594(8) Uani 1 1 d . . . . .
H35 H 0.131904 0.291067 0.450332 0.071 Uiso 1 1 calc R U . . .
C41 C 0.46920(18) 0.12221(19) 0.84943(12) 0.0426(6) Uani 1 1 d . . . . .
C19 C 0.2514(2) 0.67543(18) 0.82412(14) 0.0493(7) Uani 1 1 d . . . . .
H19 H 0.250372 0.687527 0.784258 0.059 Uiso 1 1 calc R U . . .
C45 C 0.49905(19) 0.2632(2) 0.66305(14) 0.0479(7) Uani 1 1 d . . . . .
C25 C 0.46744(19) 0.4845(2) 0.89416(14) 0.0516(7) Uani 1 1 d . . . . .
H25 H 0.479474 0.540096 0.882139 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2293(2) 0.3154(2) 0.52907(14) 0.0570(8) Uani 1 1 d . . . . .
H34 H 0.270073 0.276271 0.522194 0.068 Uiso 1 1 calc R U . . .
C9 C 0.1353(2) 0.3908(2) 0.88119(13) 0.0510(7) Uani 1 1 d . . . . .
H9A H 0.187824 0.356291 0.897665 0.077 Uiso 1 1 calc R U . . .
H9B H 0.088646 0.367642 0.895065 0.077 Uiso 1 1 calc R U . . .
H9C H 0.147007 0.450444 0.894700 0.077 Uiso 1 1 calc R U . . .
C43 C 0.56189(18) 0.2750(2) 0.77785(14) 0.0478(7) Uani 1 1 d . . . . .
C22 C 0.4327(2) 0.3190(2) 0.93065(15) 0.0585(8) Uani 1 1 d . . . . .
H22 H 0.420817 0.263580 0.943146 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5117(2) 0.3599(3) 0.96059(16) 0.0680(10) Uani 1 1 d . . . . .
H23 H 0.553322 0.331881 0.992809 0.082 Uiso 1 1 calc R U . . .
C5 C 0.06242(16) 0.45753(17) 0.77233(12) 0.0360(5) Uani 1 1 d . . . . .
C30 C 0.1477(3) 0.7202(2) 0.57149(16) 0.0650(9) Uani 1 1 d . . . . .
H30 H 0.154811 0.746550 0.536818 0.078 Uiso 1 1 calc R U . . .
C2 C 0.35986(19) 0.55288(19) 0.75361(12) 0.0430(6) Uani 1 1 d . . . . .
H2A H 0.344481 0.614591 0.748420 0.052 Uiso 1 1 calc R U . . .
H2B H 0.423246 0.548498 0.773302 0.052 Uiso 1 1 calc R U . . .
C29 C 0.1065(2) 0.7652(2) 0.60651(17) 0.0617(9) Uani 1 1 d . . . . .
H29 H 0.085761 0.821819 0.595490 0.074 Uiso 1 1 calc R U . . .
C44 C 0.5541(2) 0.2986(2) 0.71781(15) 0.0532(7) Uani 1 1 d . . . . .
H44 H 0.590527 0.344245 0.713546 0.064 Uiso 1 1 calc R U . . .
C48 C 0.1777(2) 0.0070(2) 0.57235(15) 0.0581(8) Uani 1 1 d . . . . .
H48A H 0.149260 -0.034407 0.540222 0.070 Uiso 1 1 calc R U . . .
H48B H 0.208665 -0.026907 0.608320 0.070 Uiso 1 1 calc R U . . .
C11 C -0.02984(19) 0.4683(3) 0.65683(14) 0.0571(8) Uani 1 1 d . . . . .
H11A H -0.012120 0.528365 0.655829 0.086 Uiso 1 1 calc R U . . .
H11B H -0.088843 0.466206 0.659657 0.086 Uiso 1 1 calc R U . . .
H11C H -0.028416 0.439173 0.620126 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5287(2) 0.4432(3) 0.94235(17) 0.0680(10) Uani 1 1 d . . . . .
H24 H 0.581666 0.471296 0.962722 0.082 Uiso 1 1 calc R U . . .
C10 C 0.0371(2) 0.5446(2) 0.79367(15) 0.0503(7) Uani 1 1 d . . . . .
H10A H 0.084842 0.565499 0.827687 0.075 Uiso 1 1 calc R U . . .
H10B H -0.014933 0.537197 0.806025 0.075 Uiso 1 1 calc R U . . .
H10C H 0.025248 0.586291 0.760834 0.075 Uiso 1 1 calc R U . . .
C28 C 0.0955(2) 0.7272(2) 0.65786(16) 0.0590(8) Uani 1 1 d . . . . .
H28 H 0.067961 0.758062 0.681797 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1418(2) 0.22257(19) 0.80070(16) 0.0555(8) Uani 1 1 d . . . . .
H13A H 0.163629 0.192813 0.771498 0.083 Uiso 1 1 calc R U . . .
H13B H 0.094737 0.188907 0.807689 0.083 Uiso 1 1 calc R U . . .
H13C H 0.188833 0.229208 0.838483 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2279(3) 0.7236(2) 0.91736(17) 0.0653(9) Uani 1 1 d . . . . .
H17 H 0.211109 0.767171 0.939853 0.078 Uiso 1 1 calc R U . . .
C12 C 0.0398(2) 0.2707(2) 0.66006(15) 0.0632(9) Uani 1 1 d . . . . .
H12A H 0.038633 0.301655 0.623454 0.095 Uiso 1 1 calc R U . . .
H12B H -0.017240 0.245058 0.655017 0.095 Uiso 1 1 calc R U . . .
H12C H 0.083730 0.225284 0.667858 0.095 Uiso 1 1 calc R U . . .
C49 C 0.1059(2) 0.0594(3) 0.58710(16) 0.0642(9) Uani 1 1 d . . . . .
H49A H 0.067306 0.019195 0.599459 0.077 Uiso 1 1 calc R U . . .
H49B H 0.133328 0.097429 0.621618 0.077 Uiso 1 1 calc R U . . .
C50 C 0.0504(3) 0.1148(3) 0.53490(19) 0.0767(11) Uani 1 1 d . . . . .
H50A H 0.025959 0.078512 0.499580 0.115 Uiso 1 1 calc R U . . .
H50B H 0.086656 0.159620 0.525502 0.115 Uiso 1 1 calc R U . . .
H50C H 0.003217 0.141675 0.546412 0.115 Uiso 1 1 calc R U . . .
C18 C 0.2272(3) 0.7399(2) 0.85802(17) 0.0645(9) Uani 1 1 d . . . . .
H18 H 0.210233 0.794893 0.840788 0.077 Uiso 1 1 calc R U . . .
C46 C 0.5119(3) 0.2882(3) 0.60265(17) 0.0785(11) Uani 1 1 d . . . . .
H46A H 0.518917 0.236138 0.581157 0.118 Uiso 1 1 calc R U . . .
H46B H 0.563818 0.324160 0.610085 0.118 Uiso 1 1 calc R U . . .
H46C H 0.461161 0.320342 0.578421 0.118 Uiso 1 1 calc R U . . .
C40 C 0.4043(3) 0.0028(3) 0.91861(17) 0.0713(10) Uani 1 1 d . . . . .
H40A H 0.379732 -0.020113 0.877438 0.086 Uiso 1 1 calc R U . . .
H40B H 0.425030 -0.046677 0.945837 0.086 Uiso 1 1 calc R U . . .
C42 C 0.6318(3) 0.3161(3) 0.83093(19) 0.0813(12) Uani 1 1 d . . . . .
H42A H 0.604580 0.339978 0.859347 0.122 Uiso 1 1 calc R U . . .
H42B H 0.661061 0.362175 0.816152 0.122 Uiso 1 1 calc R U . . .
H42C H 0.674364 0.272380 0.851072 0.122 Uiso 1 1 calc R U . . .
C39 C 0.3320(3) 0.0488(3) 0.9364(2) 0.0828(12) Uani 1 1 d . . . . .
H39A H 0.299289 0.087234 0.903494 0.099 Uiso 1 1 calc R U . . .
H39B H 0.357680 0.084327 0.972567 0.099 Uiso 1 1 calc R U . . .
C38 C 0.2680(3) -0.0213(4) 0.9496(2) 0.1003(16) Uani 1 1 d . . . . .
H38A H 0.245604 -0.058481 0.914523 0.151 Uiso 1 1 calc R U . . .
H38B H 0.219553 0.007877 0.958152 0.151 Uiso 1 1 calc R U . . .
H38C H 0.299659 -0.056090 0.984281 0.151 Uiso 1 1 calc R U . . .
H2 H 0.368(2) 0.073(2) 0.8035(14) 0.038(9) Uiso 1 1 d . . . . .
H7 H 0.288(2) 0.064(2) 0.6768(16) 0.055(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.2914(6) . ?
Ru1 P1 2.3015(6) . ?
Ru1 C1 1.963(2) . ?
Ru1 C8 2.260(2) . ?
Ru1 C4 2.281(2) . ?
Ru1 C6 2.282(2) . ?
Ru1 C7 2.238(2) . ?
Ru1 C5 2.283(2) . ?
Fe1 N1 1.951(2) . ?
Fe1 N7 1.899(2) . ?
Fe1 N5 1.918(2) . ?
Fe1 N2 1.893(2) . ?
Fe1 N4 1.911(2) . ?
P2 C26 1.846(3) . ?
P2 C32 1.837(3) . ?
P2 C3 1.851(3) . ?
P1 C14 1.848(3) . ?
P1 C20 1.837(3) . ?
P1 C2 1.870(3) . ?
S2 C47 1.769(3) . ?
S2 C48 1.816(4) . ?
S1 C41 1.755(3) . ?
S1 C40 1.776(4) . ?
N1 C1 1.165(3) . ?
N7 C47 1.321(3) . ?
N7 H7 0.82(4) . ?
N5 N6 1.377(3) . ?
N5 C45 1.342(4) . ?
N6 C47 1.331(4) . ?
N2 C41 1.316(4) . ?
N2 H2 0.75(3) . ?
N4 N3 1.371(3) . ?
N4 C43 1.352(4) . ?
N3 C41 1.330(4) . ?
C26 C31 1.396(4) . ?
C26 C27 1.386(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.402(4) . ?
C15 C16 1.393(4) . ?
C14 C19 1.400(4) . ?
C32 C37 1.399(4) . ?
C32 C33 1.395(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.393(4) . ?
C8 C4 1.422(4) . ?
C8 C7 1.438(4) . ?
C8 C13 1.510(4) . ?
C20 C21 1.392(4) . ?
C20 C25 1.405(4) . ?
C4 C9 1.508(4) . ?
C4 C5 1.442(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.401(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(5) . ?
C6 C7 1.435(4) . ?
C6 C5 1.429(4) . ?
C6 C11 1.506(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C7 C12 1.513(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.404(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.536(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.383(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.386(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(5) . ?
C45 C44 1.399(4) . ?
C45 C46 1.514(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.379(5) . ?
C34 H34 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C43 C44 1.394(4) . ?
C43 C42 1.509(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(5) . ?
C5 C10 1.512(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.369(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C28 1.374(5) . ?
C44 H44 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.514(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C24 H24 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C28 H28 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.509(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C18 H18 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.506(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.568(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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
P2 Ru1 P1 83.04(2) . . ?
C1 Ru1 P2 84.69(7) . . ?
C1 Ru1 P1 87.86(7) . . ?
C1 Ru1 C8 90.15(10) . . ?
C1 Ru1 C4 117.16(9) . . ?
C1 Ru1 C6 133.50(10) . . ?
C1 Ru1 C7 98.17(10) . . ?
C1 Ru1 C5 151.53(9) . . ?
C8 Ru1 P2 147.83(7) . . ?
C8 Ru1 P1 128.57(7) . . ?
C8 Ru1 C4 36.50(9) . . ?
C8 Ru1 C6 61.54(10) . . ?
C8 Ru1 C5 61.54(9) . . ?
C4 Ru1 P2 157.35(7) . . ?
C4 Ru1 P1 102.56(6) . . ?
C4 Ru1 C6 61.01(9) . . ?
C4 Ru1 C5 36.83(9) . . ?
C6 Ru1 P2 100.23(7) . . ?
C6 Ru1 P1 138.60(7) . . ?
C6 Ru1 C5 36.49(9) . . ?
C7 Ru1 P2 112.13(7) . . ?
C7 Ru1 P1 164.03(7) . . ?
C7 Ru1 C8 37.30(10) . . ?
C7 Ru1 C4 61.53(9) . . ?
C7 Ru1 C6 37.00(10) . . ?
C7 Ru1 C5 61.72(9) . . ?
C5 Ru1 P2 120.52(7) . . ?
C5 Ru1 P1 106.92(7) . . ?
N7 Fe1 N1 104.35(10) . . ?
N7 Fe1 N5 79.60(10) . . ?
N7 Fe1 N4 152.10(10) . . ?
N5 Fe1 N1 102.38(9) . . ?
N2 Fe1 N1 107.10(10) . . ?
N2 Fe1 N7 95.16(11) . . ?
N2 Fe1 N5 150.42(10) . . ?
N2 Fe1 N4 79.31(10) . . ?
N4 Fe1 N1 103.40(9) . . ?
N4 Fe1 N5 91.76(9) . . ?
C26 P2 Ru1 120.41(9) . . ?
C26 P2 C3 101.85(12) . . ?
C32 P2 Ru1 117.34(8) . . ?
C32 P2 C26 102.32(12) . . ?
C32 P2 C3 106.11(12) . . ?
C3 P2 Ru1 107.03(8) . . ?
C14 P1 Ru1 118.57(8) . . ?
C14 P1 C2 104.48(13) . . ?
C20 P1 Ru1 117.06(9) . . ?
C20 P1 C14 99.80(11) . . ?
C20 P1 C2 104.90(13) . . ?
C2 P1 Ru1 110.40(9) . . ?
C47 S2 C48 103.56(14) . . ?
C41 S1 C40 105.72(16) . . ?
C1 N1 Fe1 175.5(2) . . ?
Fe1 N7 H7 128(3) . . ?
C47 N7 Fe1 113.2(2) . . ?
C47 N7 H7 117(3) . . ?
N6 N5 Fe1 116.67(17) . . ?
C45 N5 Fe1 125.8(2) . . ?
C45 N5 N6 117.0(2) . . ?
C47 N6 N5 108.6(2) . . ?
Fe1 N2 H2 127(2) . . ?
C41 N2 Fe1 113.8(2) . . ?
C41 N2 H2 118(2) . . ?
N3 N4 Fe1 117.66(17) . . ?
C43 N4 Fe1 125.41(19) . . ?
C43 N4 N3 116.3(2) . . ?
C41 N3 N4 107.9(2) . . ?
C31 C26 P2 121.9(2) . . ?
C27 C26 P2 119.3(2) . . ?
C27 C26 C31 118.8(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 121.0(3) . . ?
C15 C14 P1 119.30(19) . . ?
C19 C14 P1 122.8(2) . . ?
C19 C14 C15 117.7(3) . . ?
N1 C1 Ru1 176.2(2) . . ?
C37 C32 P2 119.6(2) . . ?
C33 C32 P2 121.8(2) . . ?
C33 C32 C37 118.4(2) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.2(3) . . ?
C36 C37 H37 119.4 . . ?
N7 C47 S2 127.0(2) . . ?
N7 C47 N6 120.4(2) . . ?
N6 C47 S2 112.57(19) . . ?
C4 C8 Ru1 72.55(13) . . ?
C4 C8 C7 107.8(2) . . ?
C4 C8 C13 125.5(3) . . ?
C7 C8 Ru1 70.50(14) . . ?
C7 C8 C13 126.5(3) . . ?
C13 C8 Ru1 126.31(19) . . ?
C21 C20 P1 120.1(2) . . ?
C21 C20 C25 118.4(2) . . ?
C25 C20 P1 121.3(2) . . ?
C8 C4 Ru1 70.95(14) . . ?
C8 C4 C9 125.8(2) . . ?
C8 C4 C5 108.5(2) . . ?
C9 C4 Ru1 131.37(18) . . ?
C5 C4 Ru1 71.66(13) . . ?
C5 C4 C9 124.9(2) . . ?
C26 C31 H31 120.1 . . ?
C26 C31 C30 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C7 C6 Ru1 69.83(14) . . ?
C7 C6 C11 125.7(3) . . ?
C5 C6 Ru1 71.81(14) . . ?
C5 C6 C7 108.2(2) . . ?
C5 C6 C11 125.6(3) . . ?
C11 C6 Ru1 130.71(19) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C8 C7 Ru1 72.20(14) . . ?
C8 C7 C12 125.7(3) . . ?
C6 C7 Ru1 73.17(14) . . ?
C6 C7 C8 108.0(2) . . ?
C6 C7 C12 125.9(3) . . ?
C12 C7 Ru1 126.1(2) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
P2 C3 H3A 110.1 . . ?
P2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C2 C3 P2 108.22(18) . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
N2 C41 S1 127.6(2) . . ?
N2 C41 N3 120.7(2) . . ?
N3 C41 S1 111.6(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.1(3) . . ?
C18 C19 H19 119.5 . . ?
N5 C45 C44 120.6(3) . . ?
N5 C45 C46 119.2(3) . . ?
C44 C45 C46 120.2(3) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C43 C44 119.7(3) . . ?
N4 C43 C42 119.6(3) . . ?
C44 C43 C42 120.7(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C4 C5 Ru1 71.51(13) . . ?
C4 C5 C10 124.8(2) . . ?
C6 C5 Ru1 71.70(14) . . ?
C6 C5 C4 107.5(2) . . ?
C6 C5 C10 126.8(3) . . ?
C10 C5 Ru1 130.90(18) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
P1 C2 H2A 109.4 . . ?
P1 C2 H2B 109.4 . . ?
C3 C2 P1 110.96(17) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C45 C44 H44 115.5 . . ?
C43 C44 C45 129.1(3) . . ?
C43 C44 H44 115.5 . . ?
S2 C48 H48A 108.0 . . ?
S2 C48 H48B 108.0 . . ?
H48A C48 H48B 107.2 . . ?
C49 C48 S2 117.3(3) . . ?
C49 C48 H48A 108.0 . . ?
C49 C48 H48B 108.0 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C48 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 C48 114.4(3) . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
S1 C40 H40A 108.8 . . ?
S1 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C39 C40 S1 113.7(3) . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C40 C39 C38 109.2(4) . . ?
H39A C39 H39B 108.3 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P2 C26 C31 -173.8(2) . . . . ?
Ru1 P2 C26 C27 9.9(3) . . . . ?
Ru1 P2 C32 C37 90.0(2) . . . . ?
Ru1 P2 C32 C33 -84.5(2) . . . . ?
Ru1 P2 C3 C2 -49.6(2) . . . . ?
Ru1 P1 C14 C15 90.8(2) . . . . ?
Ru1 P1 C14 C19 -83.9(2) . . . . ?
Ru1 P1 C20 C21 -15.9(3) . . . . ?
Ru1 P1 C20 C25 169.5(2) . . . . ?
Ru1 P1 C2 C3 -16.6(2) . . . . ?
Ru1 C8 C4 C9 -127.8(3) . . . . ?
Ru1 C8 C4 C5 62.20(17) . . . . ?
Ru1 C8 C7 C6 -64.93(17) . . . . ?
Ru1 C8 C7 C12 122.1(3) . . . . ?
Ru1 C4 C5 C6 63.06(17) . . . . ?
Ru1 C4 C5 C10 -127.5(3) . . . . ?
Ru1 C6 C7 C8 64.29(17) . . . . ?
Ru1 C6 C7 C12 -122.8(3) . . . . ?
Ru1 C6 C5 C4 -62.94(16) . . . . ?
Ru1 C6 C5 C10 127.9(3) . . . . ?
Fe1 N7 C47 S2 -169.95(15) . . . . ?
Fe1 N7 C47 N6 10.5(3) . . . . ?
Fe1 N5 N6 C47 -7.8(3) . . . . ?
Fe1 N5 C45 C44 11.5(4) . . . . ?
Fe1 N5 C45 C46 -170.4(3) . . . . ?
Fe1 N2 C41 S1 179.27(17) . . . . ?
Fe1 N2 C41 N3 -5.1(4) . . . . ?
Fe1 N4 N3 C41 7.3(3) . . . . ?
Fe1 N4 C43 C44 -20.7(4) . . . . ?
Fe1 N4 C43 C42 161.4(3) . . . . ?
P2 C26 C31 C30 -176.0(3) . . . . ?
P2 C26 C27 C28 175.5(2) . . . . ?
P2 C32 C37 C36 -175.5(2) . . . . ?
P2 C32 C33 C34 175.7(2) . . . . ?
P2 C3 C2 P1 41.2(2) . . . . ?
P1 C14 C19 C18 174.3(3) . . . . ?
P1 C20 C21 C22 -174.4(2) . . . . ?
P1 C20 C25 C24 174.6(3) . . . . ?
S2 C48 C49 C50 58.8(4) . . . . ?
S1 C40 C39 C38 -164.8(3) . . . . ?
N1 Fe1 N7 C47 89.3(2) . . . . ?
N1 Fe1 N2 C41 -94.1(2) . . . . ?
N7 Fe1 N2 C41 159.2(2) . . . . ?
N5 Fe1 N7 C47 -10.93(19) . . . . ?
N5 Fe1 N2 C41 81.2(3) . . . . ?
N5 N6 C47 S2 178.52(17) . . . . ?
N5 N6 C47 N7 -1.9(3) . . . . ?
N5 C45 C44 C43 8.4(5) . . . . ?
N6 N5 C45 C44 -177.3(3) . . . . ?
N6 N5 C45 C46 0.8(4) . . . . ?
N2 Fe1 N7 C47 -161.53(19) . . . . ?
N4 Fe1 N7 C47 -84.7(3) . . . . ?
N4 Fe1 N2 C41 6.8(2) . . . . ?
N4 N3 C41 S1 174.95(18) . . . . ?
N4 N3 C41 N2 -1.3(4) . . . . ?
N4 C43 C44 C45 -3.6(5) . . . . ?
N3 N4 C43 C44 168.5(3) . . . . ?
N3 N4 C43 C42 -9.4(4) . . . . ?
C26 P2 C32 C37 -44.2(2) . . . . ?
C26 P2 C32 C33 141.3(2) . . . . ?
C26 P2 C3 C2 77.7(2) . . . . ?
C26 C31 C30 C29 0.1(5) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C15 C14 C19 C18 -0.5(4) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C14 P1 C20 C21 113.4(2) . . . . ?
C14 P1 C20 C25 -61.2(3) . . . . ?
C14 P1 C2 C3 -145.1(2) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C14 C19 C18 C17 -0.1(6) . . . . ?
C32 P2 C26 C31 -41.5(3) . . . . ?
C32 P2 C26 C27 142.2(2) . . . . ?
C32 P2 C3 C2 -175.61(18) . . . . ?
C32 C37 C36 C35 0.2(5) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C37 C32 C33 C34 1.1(4) . . . . ?
C37 C36 C35 C34 0.1(5) . . . . ?
C47 S2 C48 C49 75.2(3) . . . . ?
C8 C4 C5 Ru1 -61.75(17) . . . . ?
C8 C4 C5 C6 1.3(3) . . . . ?
C8 C4 C5 C10 170.8(2) . . . . ?
C20 P1 C14 C15 -37.5(2) . . . . ?
C20 P1 C14 C19 147.8(2) . . . . ?
C20 P1 C2 C3 110.4(2) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C20 C25 C24 C23 0.3(6) . . . . ?
C4 C8 C7 Ru1 63.39(17) . . . . ?
C4 C8 C7 C6 -1.5(3) . . . . ?
C4 C8 C7 C12 -174.5(3) . . . . ?
C31 C26 C27 C28 -0.9(4) . . . . ?
C31 C30 C29 C28 0.0(6) . . . . ?
C16 C15 C14 P1 -174.2(2) . . . . ?
C16 C15 C14 C19 0.7(4) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C21 C20 C25 C24 -0.1(5) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C7 C8 C4 Ru1 -62.06(17) . . . . ?
C7 C8 C4 C9 170.1(2) . . . . ?
C7 C8 C4 C5 0.1(3) . . . . ?
C7 C6 C5 Ru1 60.68(17) . . . . ?
C7 C6 C5 C4 -2.3(3) . . . . ?
C7 C6 C5 C10 -171.5(2) . . . . ?
C27 C26 C31 C30 0.3(5) . . . . ?
C33 C32 C37 C36 -0.8(4) . . . . ?
C3 P2 C26 C31 68.1(3) . . . . ?
C3 P2 C26 C27 -108.1(2) . . . . ?
C3 P2 C32 C37 -150.5(2) . . . . ?
C3 P2 C32 C33 35.0(3) . . . . ?
C36 C35 C34 C33 0.3(5) . . . . ?
C41 S1 C40 C39 -87.3(3) . . . . ?
C45 N5 N6 C47 -179.8(2) . . . . ?
C25 C20 C21 C22 0.3(4) . . . . ?
C9 C4 C5 Ru1 128.2(2) . . . . ?
C9 C4 C5 C6 -168.8(2) . . . . ?
C9 C4 C5 C10 0.7(4) . . . . ?
C43 N4 N3 C41 178.9(2) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C5 C6 C7 Ru1 -61.93(17) . . . . ?
C5 C6 C7 C8 2.4(3) . . . . ?
C5 C6 C7 C12 175.3(3) . . . . ?
C30 C29 C28 C27 -0.6(5) . . . . ?
C2 P1 C14 C15 -145.8(2) . . . . ?
C2 P1 C14 C19 39.5(3) . . . . ?
C2 P1 C20 C21 -138.7(2) . . . . ?
C2 P1 C20 C25 46.8(3) . . . . ?
C48 S2 C47 N7 7.7(3) . . . . ?
C48 S2 C47 N6 -172.8(2) . . . . ?
C11 C6 C7 Ru1 126.3(3) . . . . ?
C11 C6 C7 C8 -169.4(2) . . . . ?
C11 C6 C7 C12 3.5(4) . . . . ?
C11 C6 C5 Ru1 -127.5(3) . . . . ?
C11 C6 C5 C4 169.5(2) . . . . ?
C11 C6 C5 C10 0.3(4) . . . . ?
C13 C8 C4 Ru1 122.6(3) . . . . ?
C13 C8 C4 C9 -5.2(4) . . . . ?
C13 C8 C4 C5 -175.2(2) . . . . ?
C13 C8 C7 Ru1 -121.3(3) . . . . ?
C13 C8 C7 C6 173.8(3) . . . . ?
C13 C8 C7 C12 0.8(4) . . . . ?
C46 C45 C44 C43 -169.7(3) . . . . ?
C40 S1 C41 N2 -9.4(3) . . . . ?
C40 S1 C41 N3 174.7(2) . . . . ?
C42 C43 C44 C45 174.3(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.756
####################################################################### 
# 
# 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_cpru-feetln4-pf6-1
_database_code_depnum_ccdc_archive 'CCDC 2202517'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H48 Fe N7 P2 Ru S2, F6 P'
_chemical_formula_sum            'C43 H48 F6 Fe N7 P3 Ru S2'
_chemical_formula_weight         1090.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         RuFeCHNSPF
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'
S S 0.1246 0.1234 '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                   11.5914(2)
_cell_length_b                   23.9157(5)
_cell_length_c                   18.2913(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.362(2)
_cell_angle_gamma                90
_cell_volume                     4839.62(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34744
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.4860
_cell_measurement_theta_min      1.9320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83624
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00   0.00  360
  2  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00  90.00  360
  3  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00 180.00  360
  4  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0325204000
_diffrn_orient_matrix_UB_12      0.0074349000
_diffrn_orient_matrix_UB_13      0.0381258000
_diffrn_orient_matrix_UB_21      0.0273829000
_diffrn_orient_matrix_UB_22      -0.0268129000
_diffrn_orient_matrix_UB_23      0.0056456000
_diffrn_orient_matrix_UB_31      0.0479791000
_diffrn_orient_matrix_UB_32      0.0102750000
_diffrn_orient_matrix_UB_33      -0.0128576000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9593
_reflns_number_total             13553
_reflns_odcompleteness_completeness 95.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         13553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.056
_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)+(0.0684P)²+2.8148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C34(H34A,H34B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C8(H8), C4(H4), C38(H38), C26(H26), C10(H10), C22(H22), C6(H6),
 C7(H7A), C28(H28), C25(H25), C5(H5), C23(H23), C24(H24), C14(H14), C31(H31),
 C30(H30), C13(H13), C16(H16), C11(H11), C20(H20), C12(H12), C29(H29), C17(H17),
  C19(H19), C18(H18)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.81188(2) 0.23191(2) 0.56293(2) 0.04387(8) Uani 1 1 d . . . . .
Fe1 Fe 0.55035(4) 0.39885(2) 0.56697(3) 0.05218(13) Uani 1 1 d . . . . .
P2 P 0.77482(7) 0.25324(4) 0.43731(5) 0.04710(19) Uani 1 1 d . . . . .
P1 P 0.63955(8) 0.18059(4) 0.51934(5) 0.0533(2) Uani 1 1 d . . . . .
S005 S 0.21544(11) 0.31000(7) 0.45684(8) 0.0945(4) Uani 1 1 d . . . . .
S006 S 0.69918(16) 0.48427(6) 0.78551(8) 0.1091(5) Uani 1 1 d . . . . .
P3 P 0.27170(17) 0.10423(7) 0.23222(10) 0.1041(5) Uani 1 1 d . . . . .
N4 N 0.4881(2) 0.40143(13) 0.45890(17) 0.0561(7) Uani 1 1 d . . . . .
N3 N 0.3896(3) 0.36914(15) 0.42577(18) 0.0654(8) Uani 1 1 d . . . . .
N5 N 0.6523(3) 0.46162(13) 0.5709(2) 0.0639(8) Uani 1 1 d . . . . .
N7 N 0.5672(3) 0.42448(15) 0.6671(2) 0.0663(8) Uani 1 1 d . . . . .
N2 N 0.4021(3) 0.36229(16) 0.5526(2) 0.0617(8) Uani 1 1 d . . . . .
N1 N 0.6635(3) 0.33795(13) 0.57356(18) 0.0579(7) Uani 1 1 d . . . . .
N6 N 0.7049(3) 0.48464(15) 0.6410(2) 0.0784(10) Uani 1 1 d . . . . .
C27 C 0.8164(3) 0.32230(15) 0.4112(2) 0.0533(8) Uani 1 1 d . . . . .
C1 C 0.7171(3) 0.29801(15) 0.56807(18) 0.0473(7) Uani 1 1 d . . . . .
C39 C 0.6914(3) 0.47955(17) 0.5127(3) 0.0690(11) Uani 1 1 d . . . . .
C37 C 0.5432(3) 0.42425(17) 0.4110(2) 0.0624(9) Uani 1 1 d . . . . .
C21 C 0.8427(3) 0.20856(15) 0.38036(19) 0.0525(8) Uani 1 1 d . . . . .
C32 C 0.8927(4) 0.35607(18) 0.4661(3) 0.0708(11) Uani 1 1 d . . . . .
H32 H 0.919765 0.344171 0.516806 0.085 Uiso 1 1 calc R U . . .
C35 C 0.3470(3) 0.35011(17) 0.4808(2) 0.0642(10) Uani 1 1 d . . . . .
C3 C 0.6111(3) 0.24771(18) 0.3927(2) 0.0607(9) Uani 1 1 d . . . . .
H3A H 0.570469 0.278365 0.409496 0.073 Uiso 1 1 calc R U . . .
H3B H 0.592413 0.249737 0.337390 0.073 Uiso 1 1 calc R U . . .
C8 C 0.9745(3) 0.25936(18) 0.6574(2) 0.0629(10) Uani 1 1 d . . . . .
H8 H 0.988406 0.296540 0.672327 0.076 Uiso 1 1 calc R U . . .
C41 C 0.6539(4) 0.46299(19) 0.6895(3) 0.0743(12) Uani 1 1 d . . . . .
C4 C 0.9097(3) 0.22011(19) 0.6871(2) 0.0660(11) Uani 1 1 d . . . . .
H4 H 0.873279 0.226690 0.725219 0.079 Uiso 1 1 calc R U . . .
C38 C 0.6390(4) 0.46111(18) 0.4391(3) 0.0711(11) Uani 1 1 d . . . . .
H38 H 0.672496 0.475401 0.402688 0.085 Uiso 1 1 calc R U . . .
C26 C 0.7782(4) 0.18273(18) 0.3132(2) 0.0697(10) Uani 1 1 d . . . . .
H26 H 0.694776 0.187221 0.294705 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5338(4) 0.2207(2) 0.6278(2) 0.0725(11) Uani 1 1 d . . . . .
H10 H 0.607392 0.238244 0.650438 0.087 Uiso 1 1 calc R U . . .
C22 C 0.9669(4) 0.20150(19) 0.4048(2) 0.0678(10) Uani 1 1 d . . . . .
H22 H 1.012603 0.219472 0.449020 0.081 Uiso 1 1 calc R U . . .
C36 C 0.5004(4) 0.4101(2) 0.3276(3) 0.0832(13) Uani 1 1 d . . . . .
H36A H 0.415976 0.418930 0.307462 0.125 Uiso 1 1 calc R U . . .
H36B H 0.512234 0.370960 0.320973 0.125 Uiso 1 1 calc R U . . .
H36C H 0.545294 0.431446 0.300934 0.125 Uiso 1 1 calc R U . . .
F3 F 0.3758(5) 0.1427(2) 0.2244(3) 0.187(2) Uani 1 1 d . . . . .
C2 C 0.5678(4) 0.19220(19) 0.4155(2) 0.0695(11) Uani 1 1 d . . . . .
H2A H 0.589097 0.162046 0.386527 0.083 Uiso 1 1 calc R U . . .
H2B H 0.480556 0.192728 0.404328 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6653(4) 0.10551(18) 0.5282(2) 0.0734(11) Uani 1 1 d . . . . .
C9 C 0.5171(3) 0.19013(18) 0.5615(2) 0.0629(9) Uani 1 1 d . . . . .
C6 C 0.9739(3) 0.17708(19) 0.5954(2) 0.0693(11) Uani 1 1 d . . . . .
H6 H 0.987290 0.150335 0.561907 0.083 Uiso 1 1 calc R U . . .
C7 C 1.0140(3) 0.23276(19) 0.6019(2) 0.0632(10) Uani 1 1 d . . . . .
H7A H 1.059594 0.249141 0.573564 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7761(4) 0.34128(18) 0.3360(2) 0.0674(10) Uani 1 1 d . . . . .
H28 H 0.724833 0.319197 0.298182 0.081 Uiso 1 1 calc R U . . .
C25 C 0.8382(5) 0.1499(2) 0.2732(3) 0.0824(13) Uani 1 1 d . . . . .
H25 H 0.794179 0.132923 0.227694 0.099 Uiso 1 1 calc R U . . .
C5 C 0.9101(4) 0.16925(19) 0.6488(2) 0.0711(11) Uani 1 1 d . . . . .
H5 H 0.874142 0.136105 0.657280 0.085 Uiso 1 1 calc R U . . .
C40 C 0.7932(4) 0.5206(2) 0.5289(4) 0.0991(17) Uani 1 1 d . . . . .
H40A H 0.864591 0.504072 0.562938 0.149 Uiso 1 1 calc R U . . .
H40B H 0.772049 0.553434 0.552304 0.149 Uiso 1 1 calc R U . . .
H40C H 0.808368 0.530776 0.481807 0.149 Uiso 1 1 calc R U . . .
F5 F 0.1788(5) 0.0621(2) 0.2440(3) 0.197(2) Uani 1 1 d . . . . .
C23 C 1.0236(4) 0.1683(2) 0.3646(3) 0.0810(13) Uani 1 1 d . . . . .
H23 H 1.107013 0.163736 0.382347 0.097 Uiso 1 1 calc R U . . .
C24 C 0.9590(5) 0.14207(19) 0.2992(3) 0.0814(13) Uani 1 1 d . . . . .
H24 H 0.997561 0.119102 0.272689 0.098 Uiso 1 1 calc R U . . .
C14 C 0.4060(4) 0.1643(2) 0.5288(3) 0.0900(15) Uani 1 1 d . . . . .
H14 H 0.392677 0.144152 0.483575 0.108 Uiso 1 1 calc R U . . .
C31 C 0.9288(4) 0.4075(2) 0.4460(3) 0.0849(14) Uani 1 1 d . . . . .
H31 H 0.980811 0.429818 0.483152 0.102 Uiso 1 1 calc R U . . .
C30 C 0.8885(5) 0.4257(2) 0.3718(4) 0.0925(16) Uani 1 1 d . . . . .
H30 H 0.912867 0.460284 0.358439 0.111 Uiso 1 1 calc R U . . .
C13 C 0.3152(4) 0.1686(3) 0.5634(3) 0.115(2) Uani 1 1 d . . . . .
H13 H 0.241403 0.150990 0.541605 0.138 Uiso 1 1 calc R U . . .
C16 C 0.6313(5) 0.0742(2) 0.5822(3) 0.1021(17) Uani 1 1 d . . . . .
H16 H 0.587052 0.090670 0.611371 0.122 Uiso 1 1 calc R U . . .
C11 C 0.4411(5) 0.2251(3) 0.6608(3) 0.0932(16) Uani 1 1 d . . . . .
H11 H 0.451798 0.246474 0.704814 0.112 Uiso 1 1 calc R U . . .
C20 C 0.7330(7) 0.0801(2) 0.4871(3) 0.116(2) Uani 1 1 d . . . . .
H20 H 0.757830 0.100931 0.451556 0.139 Uiso 1 1 calc R U . . .
C12 C 0.3333(4) 0.1981(3) 0.6286(3) 0.113(2) Uani 1 1 d . . . . .
H12 H 0.272357 0.200271 0.651981 0.136 Uiso 1 1 calc R U . . .
C29 C 0.8124(5) 0.3927(2) 0.3176(3) 0.0812(13) Uani 1 1 d . . . . .
H29 H 0.784534 0.405310 0.267266 0.097 Uiso 1 1 calc R U . . .
F2 F 0.2599(6) 0.0833(3) 0.1511(3) 0.245(3) Uani 1 1 d . . . . .
F4 F 0.1801(7) 0.1473(3) 0.2122(5) 0.300(5) Uani 1 1 d . . . . .
F1 F 0.2957(7) 0.1175(3) 0.3160(3) 0.235(3) Uani 1 1 d . . . . .
F6 F 0.3647(7) 0.0583(3) 0.2542(5) 0.278(4) Uani 1 1 d . . . . .
C34 C 0.1604(5) 0.3167(3) 0.3546(3) 0.117(2) Uani 1 1 d . . . . .
H34A H 0.076000 0.305677 0.337345 0.141 Uiso 1 1 calc R U . . .
H34B H 0.165156 0.355589 0.340847 0.141 Uiso 1 1 calc R U . . .
C17 C 0.6638(8) 0.0182(3) 0.5925(5) 0.139(3) Uani 1 1 d . . . . .
H17 H 0.641264 -0.002715 0.628900 0.166 Uiso 1 1 calc R U . . .
C19 C 0.7647(9) 0.0240(3) 0.4978(5) 0.161(4) Uani 1 1 d . . . . .
H19 H 0.810268 0.007053 0.469884 0.193 Uiso 1 1 calc R U . . .
C18 C 0.7266(11) -0.0061(3) 0.5512(6) 0.161(4) Uani 1 1 d . . . . .
H18 H 0.745399 -0.043901 0.558248 0.194 Uiso 1 1 calc R U . . .
C33 C 0.2266(7) 0.2834(4) 0.3163(5) 0.172(4) Uani 1 1 d . . . . .
H33A H 0.203785 0.293389 0.263061 0.258 Uiso 1 1 calc R U . . .
H33B H 0.209058 0.244582 0.321181 0.258 Uiso 1 1 calc R U . . .
H33C H 0.311614 0.289797 0.338859 0.258 Uiso 1 1 calc R U . . .
C42 C 0.8134(8) 0.5374(3) 0.7890(5) 0.161(4) Uani 1 1 d . . . . .
H42A H 0.789040 0.559327 0.742335 0.193 Uiso 1 1 calc R U . . .
H42B H 0.818744 0.562335 0.831708 0.193 Uiso 1 1 calc R U . . .
C43 C 0.9277(8) 0.5137(4) 0.7973(7) 0.211(5) Uani 1 1 d . . . . .
H43A H 0.919711 0.483490 0.761605 0.316 Uiso 1 1 calc R U . . .
H43B H 0.960903 0.499924 0.848534 0.316 Uiso 1 1 calc R U . . .
H43C H 0.980465 0.541709 0.787266 0.316 Uiso 1 1 calc R U . . .
H2 H 0.370(4) 0.3542(19) 0.577(2) 0.066(15) Uiso 1 1 d . . . . .
H7 H 0.515(5) 0.413(2) 0.696(3) 0.106(18) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.2661(8) . ?
Ru1 P1 2.2764(9) . ?
Ru1 C1 1.943(4) . ?
Ru1 C8 2.242(3) . ?
Ru1 C4 2.233(3) . ?
Ru1 C6 2.222(4) . ?
Ru1 C7 2.236(3) . ?
Ru1 C5 2.222(4) . ?
Fe1 N4 1.892(3) . ?
Fe1 N5 1.899(3) . ?
Fe1 N7 1.886(3) . ?
Fe1 N2 1.875(3) . ?
Fe1 N1 1.939(3) . ?
P2 C27 1.823(4) . ?
P2 C21 1.826(4) . ?
P2 C3 1.833(3) . ?
P1 C2 1.852(4) . ?
P1 C15 1.820(4) . ?
P1 C9 1.821(4) . ?
S005 C35 1.743(4) . ?
S005 C34 1.793(6) . ?
S006 C41 1.751(5) . ?
S006 C42 1.822(9) . ?
P3 F3 1.558(5) . ?
P3 F5 1.535(5) . ?
P3 F2 1.533(5) . ?
P3 F4 1.446(5) . ?
P3 F1 1.508(5) . ?
P3 F6 1.507(6) . ?
N4 N3 1.361(4) . ?
N4 C37 1.345(5) . ?
N3 C35 1.328(5) . ?
N5 N6 1.361(5) . ?
N5 C39 1.345(6) . ?
N7 C41 1.334(6) . ?
N7 H7 0.96(5) . ?
N2 C35 1.309(5) . ?
N2 H2 0.68(4) . ?
N1 C1 1.161(4) . ?
N6 C41 1.311(6) . ?
C27 C32 1.383(5) . ?
C27 C28 1.391(5) . ?
C39 C38 1.375(6) . ?
C39 C40 1.496(6) . ?
C37 C38 1.390(6) . ?
C37 C36 1.494(6) . ?
C21 C26 1.379(5) . ?
C21 C22 1.383(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.522(5) . ?
C8 H8 0.9300 . ?
C8 C4 1.409(6) . ?
C8 C7 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(6) . ?
C38 H38 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.393(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.379(6) . ?
C10 C11 1.384(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 C16 1.387(6) . ?
C15 C20 1.379(7) . ?
C9 C14 1.392(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.403(6) . ?
C6 C5 1.403(6) . ?
C7 H7A 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.374(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.351(7) . ?
C5 H5 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.361(6) . ?
C24 H24 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.384(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.368(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.365(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.347(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.390(8) . ?
C12 H12 0.9300 . ?
C29 H29 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.427(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.328(11) . ?
C19 H19 0.9300 . ?
C19 C18 1.387(11) . ?
C18 H18 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.407(11) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

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
P2 Ru1 P1 83.41(3) . . ?
C1 Ru1 P2 85.82(10) . . ?
C1 Ru1 P1 90.35(9) . . ?
C1 Ru1 C8 94.70(14) . . ?
C1 Ru1 C4 100.16(15) . . ?
C1 Ru1 C6 155.83(15) . . ?
C1 Ru1 C7 122.06(15) . . ?
C1 Ru1 C5 133.80(16) . . ?
C8 Ru1 P2 125.22(11) . . ?
C8 Ru1 P1 151.17(11) . . ?
C4 Ru1 P2 160.87(11) . . ?
C4 Ru1 P1 114.47(11) . . ?
C4 Ru1 C8 36.71(15) . . ?
C4 Ru1 C7 60.74(14) . . ?
C6 Ru1 P2 107.05(11) . . ?
C6 Ru1 P1 111.04(13) . . ?
C6 Ru1 C8 61.13(16) . . ?
C6 Ru1 C4 61.40(15) . . ?
C6 Ru1 C7 36.70(15) . . ?
C6 Ru1 C5 36.80(16) . . ?
C7 Ru1 P2 100.64(10) . . ?
C7 Ru1 P1 147.45(12) . . ?
C7 Ru1 C8 36.06(14) . . ?
C5 Ru1 P2 140.37(13) . . ?
C5 Ru1 P1 95.43(12) . . ?
C5 Ru1 C8 61.15(16) . . ?
C5 Ru1 C4 36.75(16) . . ?
C5 Ru1 C7 60.92(16) . . ?
N4 Fe1 N5 93.01(14) . . ?
N4 Fe1 N1 97.44(13) . . ?
N5 Fe1 N1 100.94(13) . . ?
N7 Fe1 N4 154.27(14) . . ?
N7 Fe1 N5 79.83(16) . . ?
N7 Fe1 N1 108.15(14) . . ?
N2 Fe1 N4 79.66(15) . . ?
N2 Fe1 N5 155.22(15) . . ?
N2 Fe1 N7 96.50(17) . . ?
N2 Fe1 N1 103.46(15) . . ?
C27 P2 Ru1 118.96(12) . . ?
C27 P2 C21 100.84(15) . . ?
C27 P2 C3 105.54(17) . . ?
C21 P2 Ru1 117.59(12) . . ?
C21 P2 C3 105.60(18) . . ?
C3 P2 Ru1 107.06(12) . . ?
C2 P1 Ru1 110.91(12) . . ?
C15 P1 Ru1 113.42(15) . . ?
C15 P1 C2 104.5(2) . . ?
C15 P1 C9 102.3(2) . . ?
C9 P1 Ru1 119.84(14) . . ?
C9 P1 C2 104.31(19) . . ?
C35 S005 C34 103.1(2) . . ?
C41 S006 C42 103.6(3) . . ?
F5 P3 F3 174.3(4) . . ?
F2 P3 F3 87.2(3) . . ?
F2 P3 F5 93.3(3) . . ?
F4 P3 F3 94.9(4) . . ?
F4 P3 F5 90.6(4) . . ?
F4 P3 F2 98.1(5) . . ?
F4 P3 F1 90.4(4) . . ?
F4 P3 F6 178.2(4) . . ?
F1 P3 F3 93.3(3) . . ?
F1 P3 F5 85.4(3) . . ?
F1 P3 F2 171.4(5) . . ?
F6 P3 F3 86.7(4) . . ?
F6 P3 F5 87.7(4) . . ?
F6 P3 F2 82.5(4) . . ?
F6 P3 F1 88.9(5) . . ?
N3 N4 Fe1 117.0(2) . . ?
C37 N4 Fe1 125.9(3) . . ?
C37 N4 N3 116.0(3) . . ?
C35 N3 N4 108.0(3) . . ?
N6 N5 Fe1 117.0(3) . . ?
C39 N5 Fe1 125.1(3) . . ?
C39 N5 N6 117.0(4) . . ?
Fe1 N7 H7 123(3) . . ?
C41 N7 Fe1 111.9(3) . . ?
C41 N7 H7 125(3) . . ?
Fe1 N2 H2 133(4) . . ?
C35 N2 Fe1 113.4(3) . . ?
C35 N2 H2 113(4) . . ?
C1 N1 Fe1 169.4(3) . . ?
C41 N6 N5 108.2(3) . . ?
C32 C27 P2 120.0(3) . . ?
C32 C27 C28 118.7(4) . . ?
C28 C27 P2 121.2(3) . . ?
N1 C1 Ru1 177.6(3) . . ?
N5 C39 C38 121.2(4) . . ?
N5 C39 C40 119.0(4) . . ?
C38 C39 C40 119.8(4) . . ?
N4 C37 C38 119.9(4) . . ?
N4 C37 C36 119.7(4) . . ?
C38 C37 C36 120.4(4) . . ?
C26 C21 P2 123.9(3) . . ?
C26 C21 C22 117.9(4) . . ?
C22 C21 P2 118.1(3) . . ?
C27 C32 H32 119.8 . . ?
C27 C32 C31 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
N3 C35 S005 119.6(3) . . ?
N2 C35 S005 120.2(3) . . ?
N2 C35 N3 120.2(4) . . ?
P2 C3 H3A 109.9 . . ?
P2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C2 C3 P2 108.9(3) . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
Ru1 C8 H8 122.6 . . ?
C4 C8 Ru1 71.3(2) . . ?
C4 C8 H8 126.1 . . ?
C7 C8 Ru1 71.7(2) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C4 107.9(4) . . ?
N7 C41 S006 118.8(4) . . ?
N6 C41 S006 120.2(3) . . ?
N6 C41 N7 121.0(4) . . ?
Ru1 C4 H4 122.3 . . ?
C8 C4 Ru1 72.0(2) . . ?
C8 C4 H4 126.2 . . ?
C5 C4 Ru1 71.2(2) . . ?
C5 C4 C8 107.6(4) . . ?
C5 C4 H4 126.2 . . ?
C39 C38 C37 129.5(4) . . ?
C39 C38 H38 115.2 . . ?
C37 C38 H38 115.2 . . ?
C21 C26 H26 120.1 . . ?
C21 C26 C25 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P1 C2 H2A 109.8 . . ?
P1 C2 H2B 109.8 . . ?
C3 C2 P1 109.2(2) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C16 C15 P1 121.4(4) . . ?
C20 C15 P1 119.4(4) . . ?
C20 C15 C16 118.7(5) . . ?
C10 C9 P1 121.1(3) . . ?
C10 C9 C14 118.8(4) . . ?
C14 C9 P1 120.0(3) . . ?
Ru1 C6 H6 121.6 . . ?
C7 C6 Ru1 72.2(2) . . ?
C7 C6 H6 126.3 . . ?
C5 C6 Ru1 71.6(2) . . ?
C5 C6 H6 126.3 . . ?
C5 C6 C7 107.3(4) . . ?
Ru1 C7 H7A 122.8 . . ?
C8 C7 Ru1 72.2(2) . . ?
C8 C7 C6 108.9(4) . . ?
C8 C7 H7A 125.5 . . ?
C6 C7 Ru1 71.1(2) . . ?
C6 C7 H7A 125.5 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
Ru1 C5 H5 122.2 . . ?
C4 C5 Ru1 72.0(2) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 Ru1 71.6(2) . . ?
C6 C5 C4 108.2(4) . . ?
C6 C5 H5 125.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(5) . . ?
C30 C31 H31 119.8 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30 120.2 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.8 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(7) . . ?
C17 C16 H16 120.2 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C15 C20 H20 119.4 . . ?
C15 C20 C19 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(5) . . ?
C30 C29 H29 119.4 . . ?
S005 C34 H34A 109.1 . . ?
S005 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C33 C34 S005 112.7(6) . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(7) . . ?
C18 C17 H17 119.4 . . ?
C20 C19 H19 120.9 . . ?
C18 C19 C20 118.3(8) . . ?
C18 C19 H19 120.9 . . ?
C17 C18 C19 121.2(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S006 C42 H42A 109.2 . . ?
S006 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 S006 112.0(7) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P2 C27 C32 14.3(3) . . . . ?
Ru1 P2 C27 C28 -168.0(3) . . . . ?
Ru1 P2 C21 C26 126.0(3) . . . . ?
Ru1 P2 C21 C22 -56.0(3) . . . . ?
Ru1 P2 C3 C2 -49.2(3) . . . . ?
Ru1 P1 C2 C3 -21.9(3) . . . . ?
Ru1 P1 C15 C16 107.9(4) . . . . ?
Ru1 P1 C15 C20 -64.1(5) . . . . ?
Ru1 P1 C9 C10 -11.2(4) . . . . ?
Ru1 P1 C9 C14 171.8(3) . . . . ?
Ru1 C8 C4 C5 62.7(2) . . . . ?
Ru1 C8 C7 C6 -62.0(3) . . . . ?
Ru1 C4 C5 C6 62.8(3) . . . . ?
Ru1 C6 C7 C8 62.7(2) . . . . ?
Ru1 C6 C5 C4 -63.1(3) . . . . ?
Fe1 N4 N3 C35 11.0(4) . . . . ?
Fe1 N4 C37 C38 -16.9(5) . . . . ?
Fe1 N4 C37 C36 163.6(3) . . . . ?
Fe1 N5 N6 C41 -11.2(4) . . . . ?
Fe1 N5 C39 C38 14.8(5) . . . . ?
Fe1 N5 C39 C40 -165.7(3) . . . . ?
Fe1 N7 C41 S006 -170.5(2) . . . . ?
Fe1 N7 C41 N6 9.5(5) . . . . ?
Fe1 N2 C35 S005 173.6(2) . . . . ?
Fe1 N2 C35 N3 -7.7(5) . . . . ?
P2 C27 C32 C31 177.1(3) . . . . ?
P2 C27 C28 C29 -177.7(3) . . . . ?
P2 C21 C26 C25 179.3(3) . . . . ?
P2 C21 C22 C23 179.8(4) . . . . ?
P2 C3 C2 P1 44.2(4) . . . . ?
P1 C15 C16 C17 -173.3(5) . . . . ?
P1 C15 C20 C19 173.6(6) . . . . ?
P1 C9 C14 C13 175.9(5) . . . . ?
N4 Fe1 N5 N6 168.2(3) . . . . ?
N4 Fe1 N5 C39 -22.7(3) . . . . ?
N4 Fe1 N7 C41 -87.1(4) . . . . ?
N4 Fe1 N2 C35 10.3(3) . . . . ?
N4 N3 C35 S005 176.7(3) . . . . ?
N4 N3 C35 N2 -2.0(5) . . . . ?
N4 C37 C38 C39 0.3(6) . . . . ?
N3 N4 C37 C38 175.3(3) . . . . ?
N3 N4 C37 C36 -4.2(5) . . . . ?
N5 Fe1 N4 N3 -168.3(3) . . . . ?
N5 Fe1 N4 C37 24.0(3) . . . . ?
N5 Fe1 N7 C41 -11.6(3) . . . . ?
N5 Fe1 N2 C35 84.8(5) . . . . ?
N5 N6 C41 S006 -179.2(3) . . . . ?
N5 N6 C41 N7 0.9(6) . . . . ?
N5 C39 C38 C37 0.7(7) . . . . ?
N7 Fe1 N4 N3 -95.6(4) . . . . ?
N7 Fe1 N4 C37 96.7(4) . . . . ?
N7 Fe1 N5 N6 13.1(3) . . . . ?
N7 Fe1 N5 C39 -177.8(3) . . . . ?
N7 Fe1 N2 C35 164.6(3) . . . . ?
N2 Fe1 N4 N3 -12.1(3) . . . . ?
N2 Fe1 N4 C37 -179.8(3) . . . . ?
N2 Fe1 N5 N6 96.6(4) . . . . ?
N2 Fe1 N5 C39 -94.4(5) . . . . ?
N2 Fe1 N7 C41 -166.8(3) . . . . ?
N1 Fe1 N4 N3 90.3(3) . . . . ?
N1 Fe1 N4 C37 -77.4(3) . . . . ?
N1 Fe1 N5 N6 -93.6(3) . . . . ?
N1 Fe1 N5 C39 75.4(3) . . . . ?
N1 Fe1 N7 C41 86.7(3) . . . . ?
N1 Fe1 N2 C35 -84.9(3) . . . . ?
N6 N5 C39 C38 -176.2(4) . . . . ?
N6 N5 C39 C40 3.3(5) . . . . ?
C27 P2 C21 C26 -103.0(3) . . . . ?
C27 P2 C21 C22 75.0(3) . . . . ?
C27 P2 C3 C2 -176.8(3) . . . . ?
C27 C32 C31 C30 0.7(7) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C39 N5 N6 C41 178.8(4) . . . . ?
C37 N4 N3 C35 179.9(3) . . . . ?
C21 P2 C27 C32 -115.8(3) . . . . ?
C21 P2 C27 C28 61.8(3) . . . . ?
C21 P2 C3 C2 76.9(3) . . . . ?
C21 C26 C25 C24 0.7(7) . . . . ?
C21 C22 C23 C24 0.8(7) . . . . ?
C32 C27 C28 C29 0.0(6) . . . . ?
C32 C31 C30 C29 -0.1(7) . . . . ?
C35 S005 C34 C33 76.2(6) . . . . ?
C3 P2 C27 C32 134.4(3) . . . . ?
C3 P2 C27 C28 -47.9(3) . . . . ?
C3 P2 C21 C26 6.7(4) . . . . ?
C3 P2 C21 C22 -175.3(3) . . . . ?
C8 C4 C5 Ru1 -63.2(2) . . . . ?
C8 C4 C5 C6 -0.4(4) . . . . ?
C41 S006 C42 C43 -83.2(8) . . . . ?
C4 C8 C7 Ru1 62.5(2) . . . . ?
C4 C8 C7 C6 0.6(4) . . . . ?
C26 C21 C22 C23 -2.0(6) . . . . ?
C26 C25 C24 C23 -2.0(7) . . . . ?
C10 C9 C14 C13 -1.2(8) . . . . ?
C10 C11 C12 C13 -2.2(10) . . . . ?
C22 C21 C26 C25 1.2(6) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C36 C37 C38 C39 179.8(4) . . . . ?
C2 P1 C15 C16 -131.2(4) . . . . ?
C2 P1 C15 C20 56.8(5) . . . . ?
C2 P1 C9 C10 -136.0(4) . . . . ?
C2 P1 C9 C14 46.9(4) . . . . ?
C15 P1 C2 C3 -144.5(3) . . . . ?
C15 P1 C9 C10 115.3(4) . . . . ?
C15 P1 C9 C14 -61.8(4) . . . . ?
C15 C16 C17 C18 -0.3(12) . . . . ?
C15 C20 C19 C18 -0.1(13) . . . . ?
C9 P1 C2 C3 108.4(3) . . . . ?
C9 P1 C15 C16 -22.7(5) . . . . ?
C9 P1 C15 C20 165.4(4) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C9 C14 C13 C12 0.6(10) . . . . ?
C7 C8 C4 Ru1 -62.8(2) . . . . ?
C7 C8 C4 C5 -0.1(4) . . . . ?
C7 C6 C5 Ru1 63.9(3) . . . . ?
C7 C6 C5 C4 0.7(4) . . . . ?
C28 C27 C32 C31 -0.6(6) . . . . ?
C5 C6 C7 Ru1 -63.5(3) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C40 C39 C38 C37 -178.8(4) . . . . ?
C14 C13 C12 C11 1.1(11) . . . . ?
C31 C30 C29 C28 -0.6(7) . . . . ?
C16 C15 C20 C19 1.5(10) . . . . ?
C16 C17 C18 C19 1.7(15) . . . . ?
C11 C10 C9 P1 -177.0(4) . . . . ?
C11 C10 C9 C14 0.1(7) . . . . ?
C20 C15 C16 C17 -1.3(9) . . . . ?
C20 C19 C18 C17 -1.5(15) . . . . ?
C34 S005 C35 N3 -9.6(5) . . . . ?
C34 S005 C35 N2 169.1(4) . . . . ?
C42 S006 C41 N7 -178.5(4) . . . . ?
C42 S006 C41 N6 1.6(5) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.816
####################################################################### 
# 
# 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_cpru-feprln4-pf6
_database_code_depnum_ccdc_archive 'CCDC 2202520'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H52 Fe N7 P2 Ru S2, F6 P'
_chemical_formula_sum            'C45 H52 F6 Fe N7 P3 Ru S2'
_chemical_formula_weight         1118.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         SHCNPFFeRu
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.7191(3)
_cell_length_b                   17.2564(4)
_cell_length_c                   19.6213(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.990(2)
_cell_angle_gamma                90
_cell_volume                     5206.26(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36298
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.0600
_cell_measurement_theta_min      1.9640
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45953
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    3.00    --  -28.00  45.00   0.00  360
  2  ω   -118.00  22.00   0.50    3.00    --  -28.00  45.00  90.00  280
  3  ω   -118.00  22.00   0.50    3.00    --  -28.00  45.00 180.00  280
  4  ω   -118.00 -38.00   0.50    3.00    --  -28.00  45.00 270.00  160
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0188313000
_diffrn_orient_matrix_UB_12      -0.0038681000
_diffrn_orient_matrix_UB_13      -0.0359328000
_diffrn_orient_matrix_UB_21      -0.0358596000
_diffrn_orient_matrix_UB_22      0.0228977000
_diffrn_orient_matrix_UB_23      0.0045880000
_diffrn_orient_matrix_UB_31      0.0221214000
_diffrn_orient_matrix_UB_32      0.0339216000
_diffrn_orient_matrix_UB_33      -0.0071842000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8652
_reflns_number_total             9819
_reflns_odcompleteness_completeness 95.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.24
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9819
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.062
_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)+(0.0977P)²+5.4171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C34
 1.45 with sigma of 0.02
 C34-C33
 1.45 with sigma of 0.02
 C33-C34
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C35, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C33, C34, C35
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C15 \\sim C9 \\sim C20 \\sim C40 \\sim C16 \\sim C27 \\sim C10 \\sim
C2 \\sim C42 \\sim C11 \\sim C21 \\sim C12 \\sim C38 \\sim C17 \\sim C19 \\sim
C36 \\sim C39 \\sim C3 \\sim C28 \\sim C13 \\sim C14 \\sim C18 \\sim C26 \\sim
C31 \\sim C30 \\sim C22 \\sim C32 \\sim C29 \\sim C41 \\sim C37 \\sim C43 \\sim
C24 \\sim C5 \\sim C25 \\sim C23 \\sim C8 \\sim C4 \\sim C6 \\sim C7 \\sim C44
\\sim C45: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C34 \\sim C35: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C43(H43A,H43B), C44(H44A,H44B), C33(H33A,H33B),
 C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N7(H7), C20(H20), C16(H16), C10(H10), C11(H11), C12(H12), C17(H17),
 C19(H19), C39(H39), C28(H28), C13(H13), C14(H14), C18(H18), C26(H26), C31(H31),
  C30(H30), C22(H22), C32(H32), C29(H29), C24(H24), C5(H5), C25(H25), C23(H23),
 C8(H8), C4(H4), C6(H6), C7(H7A)
5.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C), C35(H35A,H35B,
 H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.37966(2) 0.77752(2) 0.57133(2) 0.03926(11) Uani 1 1 d . . . . .
Fe1 Fe 0.30452(3) 0.53976(3) 0.69902(3) 0.04488(14) Uani 1 1 d . . . . .
P1 P 0.26682(5) 0.84280(5) 0.60104(4) 0.04043(19) Uani 1 1 d . . . . .
P2 P 0.45490(5) 0.81540(5) 0.67771(4) 0.0421(2) Uani 1 1 d . . . . .
S2 S 0.56091(7) 0.42459(7) 0.76240(7) 0.0705(3) Uani 1 1 d . . . . .
S1 S 0.04320(8) 0.46487(8) 0.59143(7) 0.0777(4) Uani 1 1 d . . . . .
P3 P 0.28372(9) 0.31549(8) 0.52308(11) 0.0897(5) Uani 1 1 d . . . . .
N5 N 0.37762(19) 0.55904(18) 0.78837(15) 0.0483(7) Uani 1 1 d . . . . .
N4 N 0.20566(19) 0.58127(19) 0.72831(16) 0.0528(7) Uani 1 1 d . . . . .
N3 N 0.1246(2) 0.5617(2) 0.69105(17) 0.0589(8) Uani 1 1 d . . . . .
N1 N 0.3339(2) 0.62724(18) 0.64524(16) 0.0508(7) Uani 1 1 d . . . . .
N6 N 0.4562(2) 0.5204(2) 0.80351(16) 0.0543(7) Uani 1 1 d . . . . .
N2 N 0.2129(2) 0.4839(2) 0.64183(17) 0.0573(8) Uani 1 1 d . . . . .
H2 H 0.221868 0.445915 0.615792 0.069 Uiso 1 1 calc R U . . .
N7 N 0.3922(2) 0.46306(18) 0.69957(17) 0.0536(7) Uani 1 1 d . . . . .
H7 H 0.388228 0.426865 0.668942 0.064 Uiso 1 1 calc R U . . .
C1 C 0.3498(2) 0.6839(2) 0.61857(17) 0.0415(7) Uani 1 1 d . . . . .
C15 C 0.1609(2) 0.7959(2) 0.59172(19) 0.0476(8) Uani 1 1 d . U . . .
C9 C 0.2372(2) 0.9322(2) 0.55060(19) 0.0494(8) Uani 1 1 d . U . . .
C20 C 0.0934(3) 0.8338(3) 0.6155(2) 0.0618(10) Uani 1 1 d . U . . .
H20 H 0.104269 0.880151 0.639980 0.074 Uiso 1 1 calc R U . . .
C40 C 0.3644(2) 0.6122(3) 0.83417(19) 0.0559(9) Uani 1 1 d . U . . .
C16 C 0.1442(3) 0.7264(2) 0.5569(2) 0.0595(10) Uani 1 1 d . U . . .
H16 H 0.188204 0.700845 0.540695 0.071 Uiso 1 1 calc R U . . .
C27 C 0.5313(2) 0.7478(2) 0.7302(2) 0.0511(8) Uani 1 1 d . U . . .
C10 C 0.1616(3) 0.9371(3) 0.4989(2) 0.0607(9) Uani 1 1 d . U . . .
H10 H 0.122797 0.895754 0.491430 0.073 Uiso 1 1 calc R U . . .
C2 C 0.2953(2) 0.8772(2) 0.69337(18) 0.0509(8) Uani 1 1 d . U . . .
H2A H 0.305270 0.932704 0.694051 0.061 Uiso 1 1 calc R U . . .
H2B H 0.247011 0.867185 0.715896 0.061 Uiso 1 1 calc R U . . .
C42 C 0.4597(2) 0.4713(2) 0.7518(2) 0.0522(8) Uani 1 1 d . . . . .
C11 C 0.1443(3) 1.0045(3) 0.4583(3) 0.0745(12) Uani 1 1 d . U . . .
H11 H 0.094441 1.007245 0.423243 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5242(2) 0.9015(2) 0.6798(2) 0.0537(8) Uani 1 1 d . U . . .
C12 C 0.1998(4) 1.0659(3) 0.4697(3) 0.0787(13) Uani 1 1 d . U . . .
H12 H 0.186856 1.110964 0.443615 0.094 Uiso 1 1 calc R U . . .
C38 C 0.2092(3) 0.6384(3) 0.7748(2) 0.0614(10) Uani 1 1 d . U . . .
C17 C 0.0600(3) 0.6942(3) 0.5460(3) 0.0787(13) Uani 1 1 d . U . . .
H17 H 0.049003 0.646533 0.523719 0.094 Uiso 1 1 calc R U . . .
C19 C 0.0101(3) 0.8019(3) 0.6025(3) 0.0753(12) Uani 1 1 d . U . . .
H19 H -0.034954 0.827566 0.617121 0.090 Uiso 1 1 calc R U . . .
C36 C 0.1347(2) 0.5078(3) 0.6452(2) 0.0577(10) Uani 1 1 d . . . . .
C39 C 0.2858(3) 0.6524(3) 0.8237(2) 0.0622(10) Uani 1 1 d . U . . .
H39 H 0.284224 0.694175 0.853287 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3767(2) 0.8364(2) 0.73368(18) 0.0485(8) Uani 1 1 d . U . . .
H3A H 0.359977 0.788281 0.752827 0.058 Uiso 1 1 calc R U . . .
H3B H 0.404489 0.868939 0.772227 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5602(3) 0.6833(3) 0.7010(2) 0.0632(10) Uani 1 1 d . U . . .
H28 H 0.540281 0.673102 0.653848 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2756(4) 1.0613(3) 0.5201(3) 0.0815(13) Uani 1 1 d . U . . .
H13 H 0.314261 1.102724 0.527147 0.098 Uiso 1 1 calc R U . . .
C14 C 0.2937(3) 0.9947(2) 0.5603(2) 0.0676(11) Uani 1 1 d . U . . .
H14 H 0.344623 0.991973 0.594256 0.081 Uiso 1 1 calc R U . . .
C18 C -0.0054(3) 0.7323(3) 0.5678(3) 0.0825(14) Uani 1 1 d . U . . .
H18 H -0.060992 0.711111 0.559284 0.099 Uiso 1 1 calc R U . . .
C26 C 0.4983(3) 0.9742(3) 0.6966(3) 0.0676(11) Uani 1 1 d . U . . .
H26 H 0.445052 0.980179 0.709655 0.081 Uiso 1 1 calc R U . . .
C31 C 0.6211(3) 0.7123(4) 0.8407(3) 0.0828(14) Uani 1 1 d . U . . .
H31 H 0.642535 0.722742 0.887594 0.099 Uiso 1 1 calc R U . . .
F5 F 0.3293(5) 0.3224(5) 0.4596(3) 0.216(3) Uani 1 1 d . . . . .
C30 C 0.6482(3) 0.6472(3) 0.8109(3) 0.0828(14) Uani 1 1 d . U . . .
H30 H 0.686304 0.612799 0.838200 0.099 Uiso 1 1 calc R U . . .
C22 C 0.6058(3) 0.8933(3) 0.6629(3) 0.0829(13) Uani 1 1 d . U . . .
H22 H 0.625231 0.844637 0.652551 0.099 Uiso 1 1 calc R U . . .
C32 C 0.5624(3) 0.7621(3) 0.8012(2) 0.0697(11) Uani 1 1 d . U . . .
H32 H 0.543235 0.805442 0.821777 0.084 Uiso 1 1 calc R U . . .
C29 C 0.6197(3) 0.6325(3) 0.7419(3) 0.0779(13) Uani 1 1 d . U . . .
H29 H 0.639451 0.589103 0.721806 0.093 Uiso 1 1 calc R U . . .
C41 C 0.4343(3) 0.6284(3) 0.8980(2) 0.0752(13) Uani 1 1 d . U . . .
H41A H 0.417881 0.672536 0.922209 0.113 Uiso 1 1 calc R U . . .
H41B H 0.488241 0.638945 0.884213 0.113 Uiso 1 1 calc R U . . .
H41C H 0.441085 0.584108 0.928249 0.113 Uiso 1 1 calc R U . . .
C37 C 0.1296(3) 0.6875(4) 0.7763(3) 0.0927(17) Uani 1 1 d . U . . .
H37A H 0.098513 0.696885 0.729538 0.139 Uiso 1 1 calc R U . . .
H37B H 0.147309 0.735977 0.798808 0.139 Uiso 1 1 calc R U . . .
H37C H 0.092434 0.660628 0.801629 0.139 Uiso 1 1 calc R U . . .
F4 F 0.3467(4) 0.2463(3) 0.5520(4) 0.171(2) Uani 1 1 d . . . . .
C43 C 0.5382(4) 0.3435(3) 0.7030(3) 0.0892(15) Uani 1 1 d . U . . .
H43A H 0.486986 0.316103 0.710490 0.107 Uiso 1 1 calc R U . . .
H43B H 0.526651 0.362042 0.655302 0.107 Uiso 1 1 calc R U . . .
C24 C 0.6308(4) 1.0299(4) 0.6763(3) 0.0947(16) Uani 1 1 d . U . . .
H24 H 0.666022 1.072799 0.674316 0.114 Uiso 1 1 calc R U . . .
C5 C 0.3482(4) 0.8148(4) 0.4607(2) 0.0843(14) Uani 1 1 d . U . . .
H5 H 0.296920 0.841105 0.442355 0.101 Uiso 1 1 calc R U . . .
C25 C 0.5511(4) 1.0388(3) 0.6943(3) 0.0888(15) Uani 1 1 d . U . . .
H25 H 0.532566 1.087729 0.704827 0.107 Uiso 1 1 calc R U . . .
C23 C 0.6578(4) 0.9583(4) 0.6615(4) 0.0990(17) Uani 1 1 d . U . . .
H23 H 0.712080 0.952590 0.650313 0.119 Uiso 1 1 calc R U . . .
F3 F 0.2210(5) 0.3801(4) 0.4984(4) 0.230(4) Uani 1 1 d . . . . .
C8 C 0.4491(5) 0.7228(4) 0.4946(3) 0.0907(16) Uani 1 1 d . U . . .
H8 H 0.476797 0.675018 0.502700 0.109 Uiso 1 1 calc R U . . .
F6 F 0.2489(6) 0.3163(4) 0.5905(5) 0.264(5) Uani 1 1 d . . . . .
C4 C 0.3582(5) 0.7354(4) 0.4617(3) 0.0953(16) Uani 1 1 d . U . . .
H4 H 0.316258 0.698157 0.445082 0.114 Uiso 1 1 calc R U . . .
C6 C 0.4244(4) 0.8485(4) 0.4906(3) 0.0894(15) Uani 1 1 d . U . . .
H6 H 0.433713 0.901560 0.496330 0.107 Uiso 1 1 calc R U . . .
C7 C 0.4856(4) 0.7922(4) 0.5111(3) 0.0861(14) Uani 1 1 d . U . . .
H7A H 0.543274 0.800773 0.532917 0.103 Uiso 1 1 calc R U . . .
F1 F 0.2164(4) 0.2529(5) 0.5057(8) 0.320(7) Uani 1 1 d . . . . .
C44 C 0.6167(6) 0.2882(4) 0.7152(4) 0.126(2) Uani 1 1 d . U . . .
H44A H 0.599742 0.244725 0.683956 0.151 Uiso 1 1 calc R U . . .
H44B H 0.662298 0.315162 0.698260 0.151 Uiso 1 1 calc R U . . .
C45 C 0.6552(8) 0.2570(7) 0.7772(6) 0.189(5) Uani 1 1 d . U . . .
H45A H 0.655288 0.201585 0.773319 0.284 Uiso 1 1 calc R U . . .
H45B H 0.623649 0.271996 0.812032 0.284 Uiso 1 1 calc R U . . .
H45C H 0.713964 0.275448 0.790113 0.284 Uiso 1 1 calc R U . . .
F2 F 0.3493(6) 0.3688(6) 0.5605(4) 0.244(4) Uani 1 1 d . . . . .
C33 C -0.0489(3) 0.5160(5) 0.6114(3) 0.1034(19) Uani 1 1 d D U . . .
H33A H -0.036146 0.531196 0.660104 0.124 Uiso 1 1 calc R U . . .
H33B H -0.059660 0.562636 0.583379 0.124 Uiso 1 1 calc R U . . .
C34 C -0.1284(5) 0.4658(7) 0.5972(6) 0.179(3) Uani 1 1 d D U . . .
H34A H -0.143912 0.459138 0.547060 0.215 Uiso 1 1 calc R U . . .
H34B H -0.110276 0.415226 0.616579 0.215 Uiso 1 1 calc R U . . .
C35 C -0.2024(5) 0.4830(7) 0.6180(6) 0.182(3) Uani 1 1 d D U . . .
H35A H -0.248487 0.490059 0.577869 0.273 Uiso 1 1 calc R U . . .
H35B H -0.194569 0.529823 0.644938 0.273 Uiso 1 1 calc R U . . .
H35C H -0.217063 0.441378 0.645900 0.273 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2770(9) . ?
Ru1 P2 2.2709(9) . ?
Ru1 C1 1.967(4) . ?
Ru1 C5 2.218(4) . ?
Ru1 C8 2.244(5) . ?
Ru1 C4 2.229(5) . ?
Ru1 C6 2.229(5) . ?
Ru1 C7 2.248(5) . ?
Fe1 N5 1.915(3) . ?
Fe1 N4 1.905(3) . ?
Fe1 N1 1.952(3) . ?
Fe1 N2 1.895(3) . ?
Fe1 N7 1.910(3) . ?
P1 C15 1.826(4) . ?
P1 C9 1.840(4) . ?
P1 C2 1.870(4) . ?
P2 C27 1.831(4) . ?
P2 C21 1.838(4) . ?
P2 C3 1.847(4) . ?
S2 C42 1.757(4) . ?
S2 C43 1.809(6) . ?
S1 C36 1.761(4) . ?
S1 C33 1.807(7) . ?
P3 F5 1.566(7) . ?
P3 F4 1.579(5) . ?
P3 F3 1.501(5) . ?
P3 F6 1.533(7) . ?
P3 F1 1.501(7) . ?
P3 F2 1.461(6) . ?
N5 N6 1.381(4) . ?
N5 C40 1.330(5) . ?
N4 N3 1.373(4) . ?
N4 C38 1.336(5) . ?
N3 C36 1.326(6) . ?
N1 C1 1.161(5) . ?
N6 C42 1.331(5) . ?
N2 H2 0.8600 . ?
N2 C36 1.312(5) . ?
N7 H7 0.8600 . ?
N7 C42 1.320(5) . ?
C15 C20 1.407(5) . ?
C15 C16 1.378(6) . ?
C9 C10 1.395(5) . ?
C9 C14 1.384(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.394(6) . ?
C40 C39 1.394(6) . ?
C40 C41 1.511(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.410(6) . ?
C27 C28 1.372(6) . ?
C27 C32 1.398(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.406(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.529(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(7) . ?
C21 C26 1.379(6) . ?
C21 C22 1.398(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(7) . ?
C38 C39 1.395(6) . ?
C38 C37 1.518(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.376(8) . ?
C39 H39 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C29 1.405(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(6) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.397(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.374(8) . ?
C31 C32 1.376(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.358(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(8) . ?
C32 H32 0.9300 . ?
C29 H29 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.539(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(8) . ?
C24 C23 1.356(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(9) . ?
C5 C6 1.350(8) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C8 H8 0.9300 . ?
C8 C4 1.457(9) . ?
C8 C7 1.339(9) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.368(8) . ?
C7 H7A 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.351(12) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.498(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.344(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
P2 Ru1 P1 84.66(3) . . ?
C1 Ru1 P1 90.61(10) . . ?
C1 Ru1 P2 86.16(9) . . ?
C1 Ru1 C5 132.3(2) . . ?
C1 Ru1 C8 99.65(19) . . ?
C1 Ru1 C4 100.6(2) . . ?
C1 Ru1 C6 158.09(19) . . ?
C1 Ru1 C7 128.0(2) . . ?
C5 Ru1 P1 94.57(14) . . ?
C5 Ru1 P2 141.55(19) . . ?
C5 Ru1 C8 60.4(2) . . ?
C5 Ru1 C4 36.1(2) . . ?
C5 Ru1 C6 35.4(2) . . ?
C5 Ru1 C7 59.5(2) . . ?
C8 Ru1 P1 153.33(17) . . ?
C8 Ru1 P2 120.32(19) . . ?
C8 Ru1 C7 34.7(2) . . ?
C4 Ru1 P1 116.0(2) . . ?
C4 Ru1 P2 157.88(18) . . ?
C4 Ru1 C8 38.0(2) . . ?
C4 Ru1 C6 60.0(2) . . ?
C4 Ru1 C7 60.6(2) . . ?
C6 Ru1 P1 106.70(17) . . ?
C6 Ru1 P2 108.30(17) . . ?
C6 Ru1 C8 59.0(2) . . ?
C6 Ru1 C7 35.6(2) . . ?
C7 Ru1 P1 141.30(18) . . ?
C7 Ru1 P2 98.59(16) . . ?
N5 Fe1 N1 101.31(13) . . ?
N4 Fe1 N5 91.74(13) . . ?
N4 Fe1 N1 99.91(14) . . ?
N4 Fe1 N7 153.14(14) . . ?
N2 Fe1 N5 150.23(14) . . ?
N2 Fe1 N4 78.63(15) . . ?
N2 Fe1 N1 108.05(14) . . ?
N2 Fe1 N7 96.29(15) . . ?
N7 Fe1 N5 79.63(13) . . ?
N7 Fe1 N1 106.69(14) . . ?
C15 P1 Ru1 119.83(12) . . ?
C15 P1 C9 101.22(17) . . ?
C15 P1 C2 105.52(17) . . ?
C9 P1 Ru1 113.63(12) . . ?
C9 P1 C2 103.74(17) . . ?
C2 P1 Ru1 111.26(12) . . ?
C27 P2 Ru1 119.31(13) . . ?
C27 P2 C21 100.74(17) . . ?
C27 P2 C3 103.31(18) . . ?
C21 P2 Ru1 116.53(13) . . ?
C21 P2 C3 106.99(18) . . ?
C3 P2 Ru1 108.61(11) . . ?
C42 S2 C43 103.1(2) . . ?
C36 S1 C33 104.8(3) . . ?
F5 P3 F4 89.3(3) . . ?
F3 P3 F5 93.8(4) . . ?
F3 P3 F4 176.9(4) . . ?
F3 P3 F6 86.7(4) . . ?
F6 P3 F5 172.1(6) . . ?
F6 P3 F4 90.3(4) . . ?
F1 P3 F5 107.0(7) . . ?
F1 P3 F4 84.1(4) . . ?
F1 P3 F3 94.4(5) . . ?
F1 P3 F6 80.9(7) . . ?
F2 P3 F5 87.7(5) . . ?
F2 P3 F4 88.4(5) . . ?
F2 P3 F3 92.4(6) . . ?
F2 P3 F6 84.4(5) . . ?
F2 P3 F1 163.4(7) . . ?
N6 N5 Fe1 116.9(2) . . ?
C40 N5 Fe1 126.2(3) . . ?
C40 N5 N6 116.5(3) . . ?
N3 N4 Fe1 118.2(3) . . ?
C38 N4 Fe1 124.2(3) . . ?
C38 N4 N3 116.6(3) . . ?
C36 N3 N4 107.8(3) . . ?
C1 N1 Fe1 173.2(3) . . ?
C42 N6 N5 108.6(3) . . ?
Fe1 N2 H2 122.8 . . ?
C36 N2 Fe1 114.5(3) . . ?
C36 N2 H2 122.8 . . ?
Fe1 N7 H7 123.5 . . ?
C42 N7 Fe1 113.1(3) . . ?
C42 N7 H7 123.5 . . ?
N1 C1 Ru1 177.6(3) . . ?
C20 C15 P1 119.7(3) . . ?
C16 C15 P1 120.8(3) . . ?
C16 C15 C20 119.4(4) . . ?
C10 C9 P1 121.5(3) . . ?
C14 C9 P1 119.7(3) . . ?
C14 C9 C10 118.6(4) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
N5 C40 C39 120.1(3) . . ?
N5 C40 C41 120.0(4) . . ?
C39 C40 C41 120.0(4) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C28 C27 P2 121.1(3) . . ?
C28 C27 C32 118.8(4) . . ?
C32 C27 P2 120.1(3) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
P1 C2 H2A 109.4 . . ?
P1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 P1 111.2(2) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N6 C42 S2 112.4(3) . . ?
N7 C42 S2 127.2(3) . . ?
N7 C42 N6 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C26 C21 P2 122.5(3) . . ?
C26 C21 C22 118.7(4) . . ?
C22 C21 P2 118.8(4) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
N4 C38 C39 120.3(4) . . ?
N4 C38 C37 120.5(4) . . ?
C39 C38 C37 119.2(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
N3 C36 S1 120.3(3) . . ?
N2 C36 S1 119.6(3) . . ?
N2 C36 N3 120.0(3) . . ?
C40 C39 C38 128.8(4) . . ?
C40 C39 H39 115.6 . . ?
C38 C39 H39 115.6 . . ?
P2 C3 H3A 109.3 . . ?
P2 C3 H3B 109.3 . . ?
C2 C3 P2 111.8(2) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(5) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 121.0(4) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C43 H43A 109.8 . . ?
S2 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 S2 109.6(5) . . ?
C44 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(5) . . ?
Ru1 C5 H5 121.3 . . ?
C4 C5 Ru1 72.3(3) . . ?
C4 C5 H5 125.3 . . ?
C6 C5 Ru1 72.7(3) . . ?
C6 C5 H5 125.3 . . ?
C6 C5 C4 109.5(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
Ru1 C8 H8 122.3 . . ?
C4 C8 Ru1 70.4(3) . . ?
C4 C8 H8 126.1 . . ?
C7 C8 Ru1 72.8(3) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C4 107.8(5) . . ?
Ru1 C4 H4 121.2 . . ?
C5 C4 Ru1 71.5(3) . . ?
C5 C4 C8 104.7(5) . . ?
C5 C4 H4 127.7 . . ?
C8 C4 Ru1 71.6(3) . . ?
C8 C4 H4 127.7 . . ?
Ru1 C6 H6 121.4 . . ?
C5 C6 Ru1 71.9(3) . . ?
C5 C6 H6 125.4 . . ?
C5 C6 C7 109.1(6) . . ?
C7 C6 Ru1 73.0(3) . . ?
C7 C6 H6 125.4 . . ?
Ru1 C7 H7A 122.2 . . ?
C8 C7 Ru1 72.5(3) . . ?
C8 C7 C6 108.9(6) . . ?
C8 C7 H7A 125.5 . . ?
C6 C7 Ru1 71.4(3) . . ?
C6 C7 H7A 125.5 . . ?
C43 C44 H44A 105.9 . . ?
C43 C44 H44B 105.9 . . ?
H44A C44 H44B 106.3 . . ?
C45 C44 C43 125.5(8) . . ?
C45 C44 H44A 105.9 . . ?
C45 C44 H44B 105.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 S1 110.6(6) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 106.4 . . ?
C33 C34 H34B 106.4 . . ?
H34A C34 H34B 106.5 . . ?
C35 C34 C33 123.8(11) . . ?
C35 C34 H34A 106.4 . . ?
C35 C34 H34B 106.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C15 C20 174.7(3) . . . . ?
Ru1 P1 C15 C16 -10.3(4) . . . . ?
Ru1 P1 C9 C10 106.8(3) . . . . ?
Ru1 P1 C9 C14 -68.6(4) . . . . ?
Ru1 P1 C2 C3 -15.1(3) . . . . ?
Ru1 P2 C27 C28 16.3(4) . . . . ?
Ru1 P2 C27 C32 -164.8(3) . . . . ?
Ru1 P2 C21 C26 99.0(4) . . . . ?
Ru1 P2 C21 C22 -80.1(4) . . . . ?
Ru1 P2 C3 C2 -39.2(3) . . . . ?
Ru1 C5 C4 C8 -64.4(3) . . . . ?
Ru1 C5 C6 C7 63.9(4) . . . . ?
Ru1 C8 C4 C5 64.4(3) . . . . ?
Ru1 C8 C7 C6 -62.5(4) . . . . ?
Ru1 C6 C7 C8 63.2(4) . . . . ?
Fe1 N5 N6 C42 -5.3(4) . . . . ?
Fe1 N5 C40 C39 9.5(6) . . . . ?
Fe1 N5 C40 C41 -171.2(3) . . . . ?
Fe1 N4 N3 C36 7.6(4) . . . . ?
Fe1 N4 C38 C39 -23.9(6) . . . . ?
Fe1 N4 C38 C37 157.6(4) . . . . ?
Fe1 N2 C36 S1 176.57(19) . . . . ?
Fe1 N2 C36 N3 -6.3(5) . . . . ?
Fe1 N7 C42 S2 -167.9(2) . . . . ?
Fe1 N7 C42 N6 10.8(5) . . . . ?
P1 C15 C20 C19 173.7(4) . . . . ?
P1 C15 C16 C17 -175.4(4) . . . . ?
P1 C9 C10 C11 -175.6(3) . . . . ?
P1 C9 C14 C13 176.2(4) . . . . ?
P1 C2 C3 P2 34.0(3) . . . . ?
P2 C27 C28 C29 179.2(4) . . . . ?
P2 C27 C32 C31 -178.7(4) . . . . ?
P2 C21 C26 C25 -176.8(4) . . . . ?
P2 C21 C22 C23 177.5(5) . . . . ?
S2 C43 C44 C45 53.3(13) . . . . ?
S1 C33 C34 C35 168.3(9) . . . . ?
N5 Fe1 N2 C36 81.0(4) . . . . ?
N5 N6 C42 S2 175.2(2) . . . . ?
N5 N6 C42 N7 -3.7(5) . . . . ?
N5 C40 C39 C38 9.9(7) . . . . ?
N4 Fe1 N2 C36 7.8(3) . . . . ?
N4 N3 C36 S1 176.4(3) . . . . ?
N4 N3 C36 N2 -0.7(5) . . . . ?
N4 C38 C39 C40 -2.3(8) . . . . ?
N3 N4 C38 C39 168.1(4) . . . . ?
N3 N4 C38 C37 -10.4(6) . . . . ?
N1 Fe1 N2 C36 -89.0(3) . . . . ?
N6 N5 C40 C39 -178.3(4) . . . . ?
N6 N5 C40 C41 1.0(6) . . . . ?
N7 Fe1 N2 C36 161.1(3) . . . . ?
C15 P1 C9 C10 -23.1(4) . . . . ?
C15 P1 C9 C14 161.6(4) . . . . ?
C15 P1 C2 C3 116.3(3) . . . . ?
C15 C20 C19 C18 1.7(7) . . . . ?
C15 C16 C17 C18 1.9(8) . . . . ?
C9 P1 C15 C20 -59.5(3) . . . . ?
C9 P1 C15 C16 115.5(3) . . . . ?
C9 P1 C2 C3 -137.7(3) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C20 C15 C16 C17 -0.3(7) . . . . ?
C20 C19 C18 C17 -0.1(8) . . . . ?
C40 N5 N6 C42 -178.2(3) . . . . ?
C16 C15 C20 C19 -1.4(6) . . . . ?
C16 C17 C18 C19 -1.7(9) . . . . ?
C27 P2 C21 C26 -130.3(4) . . . . ?
C27 P2 C21 C22 50.5(4) . . . . ?
C27 P2 C3 C2 -166.8(3) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C10 C9 C14 C13 0.7(7) . . . . ?
C10 C11 C12 C13 2.2(8) . . . . ?
C2 P1 C15 C20 48.3(4) . . . . ?
C2 P1 C15 C16 -136.7(3) . . . . ?
C2 P1 C9 C10 -132.3(3) . . . . ?
C2 P1 C9 C14 52.3(4) . . . . ?
C42 S2 C43 C44 -170.2(5) . . . . ?
C11 C12 C13 C14 -1.7(9) . . . . ?
C21 P2 C27 C28 -112.6(4) . . . . ?
C21 P2 C27 C32 66.3(4) . . . . ?
C21 P2 C3 C2 87.3(3) . . . . ?
C21 C26 C25 C24 -1.3(8) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C12 C13 C14 C9 0.2(8) . . . . ?
C38 N4 N3 C36 176.4(4) . . . . ?
C36 S1 C33 C34 -153.6(6) . . . . ?
C3 P2 C27 C28 136.9(4) . . . . ?
C3 P2 C27 C32 -44.2(4) . . . . ?
C3 P2 C21 C26 -22.7(4) . . . . ?
C3 P2 C21 C22 158.2(4) . . . . ?
C28 C27 C32 C31 0.2(7) . . . . ?
C14 C9 C10 C11 -0.2(6) . . . . ?
C26 C21 C22 C23 -1.7(8) . . . . ?
C31 C30 C29 C28 -1.8(8) . . . . ?
C30 C31 C32 C27 -1.5(8) . . . . ?
C22 C21 C26 C25 2.3(7) . . . . ?
C32 C27 C28 C29 0.2(7) . . . . ?
C32 C31 C30 C29 2.2(9) . . . . ?
C41 C40 C39 C38 -169.4(5) . . . . ?
C37 C38 C39 C40 176.3(5) . . . . ?
C43 S2 C42 N6 163.4(3) . . . . ?
C43 S2 C42 N7 -17.8(4) . . . . ?
C5 C6 C7 Ru1 -63.3(4) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C25 C24 C23 C22 1.2(11) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C4 C5 C6 Ru1 -63.4(3) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C4 C8 C7 Ru1 62.2(3) . . . . ?
C4 C8 C7 C6 -0.4(6) . . . . ?
C6 C5 C4 Ru1 63.7(3) . . . . ?
C6 C5 C4 C8 -0.7(5) . . . . ?
C7 C8 C4 Ru1 -63.7(4) . . . . ?
C7 C8 C4 C5 0.6(5) . . . . ?
C33 S1 C36 N3 4.1(4) . . . . ?
C33 S1 C36 N2 -178.8(4) . . . . ?

_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 0.000 132.4 11.9 ?
2 0.500 0.500 0.500 132.4 11.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.475
####################################################################### 
# 
# 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_cp5ru-febuln4-i
_database_code_depnum_ccdc_archive 'CCDC 2202522'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H66 Fe N7 P2 Ru S2, I'
_chemical_formula_sum            'C52 H66 Fe I N7 P2 Ru S2'
_chemical_formula_weight         1198.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHSPFFeNRu
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.1864(3)
_cell_length_b                   15.4588(3)
_cell_length_c                   23.6654(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5555.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26978
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.3630
_cell_measurement_theta_min      2.0060
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59786
_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 violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.593
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    6.50    --  -28.00  45.00   0.00  360
  2  ω   -118.00  42.00   0.50    6.50    --  -28.00  45.00  90.00  320
  3  ω   -118.00  22.00   0.50    6.50    --  -28.00  45.00 180.00  280
  4  ω   -118.00 -38.00   0.50    6.50    --  -28.00  45.00 270.00  160
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0072818000
_diffrn_orient_matrix_UB_12      0.0026326000
_diffrn_orient_matrix_UB_13      -0.0295564000
_diffrn_orient_matrix_UB_21      -0.0090130000
_diffrn_orient_matrix_UB_22      -0.0448293000
_diffrn_orient_matrix_UB_23      -0.0026077000
_diffrn_orient_matrix_UB_31      -0.0452553000
_diffrn_orient_matrix_UB_32      0.0093496000
_diffrn_orient_matrix_UB_33      -0.0042558000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10673
_reflns_number_total             12739
_reflns_odcompleteness_completeness 96.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.38
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         12739
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.041
_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)+(0.0435P)²+2.8673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(3)
 0.49(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C52-C51
 1.6 with sigma of 0.02
 C38-C39
 1.6 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C42 \\sim C20 \\sim C14 \\sim C32 \\sim C1 \\sim C33 \\sim C21 \\sim C8 \\sim
C27 \\sim C26 \\sim C29 \\sim C28 \\sim C34 \\sim C46 \\sim C18 \\sim C15 \\sim
C19 \\sim C6 \\sim C37 \\sim C7 \\sim C47 \\sim C22 \\sim C23 \\sim C5 \\sim
C17 \\sim C30 \\sim C4 \\sim C36 \\sim C25 \\sim C31 \\sim C35 \\sim C2 \\sim
C11 \\sim C3 \\sim C44 \\sim C45 \\sim C48 \\sim C10 \\sim C24 \\sim C9 \\sim
C49 \\sim C13 \\sim C16 \\sim C41 \\sim C40 \\sim C43 \\sim C39 \\sim C38 \\sim
C50 \\sim C12 \\sim C51 \\sim C52: within 2A with sigma of 0.1 and sigma for
terminal atoms of 0.2 within 2A
C51 \\sim C52 \\sim C40 \\sim C39: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C49(H49A,H49B), C41(H41A,H41B), C40(H40A,H40B),
 C39(H39A,H39B), C50(H50A,H50B), C51(H51A,H51B)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N7(H7), C33(H33), C21(H21), C27(H27), C29(H29), C28(H28), C34(H34),
 C18(H18), C15(H15), C19(H19), C37(H37), C22(H22), C23(H23), C17(H17), C30(H30),
  C36(H36), C25(H25), C31(H31), C35(H35), C45(H45), C24(H24), C16(H16)
5.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C9(H9A,H9B,
 H9C), C13(H13A,H13B,H13C), C43(H43A,H43B,H43C), C38(H38A,H38B,H38C), C12(H12A,
 H12B,H12C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22363(2) 0.55963(2) 0.49231(2) 0.03413(10) Uani 1 1 d . . . . .
I1 I 0.70897(3) 0.54263(3) 0.50018(2) 0.07495(15) Uani 1 1 d . . . . .
Fe1 Fe 0.47756(4) 0.35156(5) 0.49699(4) 0.04587(19) Uani 1 1 d . . . . .
P1 P 0.15086(11) 0.47311(11) 0.42897(6) 0.0421(4) Uani 1 1 d . . . . .
P2 P 0.14722(10) 0.48188(11) 0.55882(6) 0.0410(4) Uani 1 1 d . . . . .
S1 S 0.59495(18) 0.37192(17) 0.32618(8) 0.0798(7) Uani 1 1 d . . . . .
S2 S 0.5866(2) 0.3728(2) 0.66984(9) 0.0947(9) Uani 1 1 d . . . . .
N4 N 0.4469(4) 0.2727(4) 0.4384(3) 0.0561(15) Uani 1 1 d . . . . .
N3 N 0.4821(4) 0.2851(4) 0.3864(2) 0.0620(17) Uani 1 1 d . . . . .
N2 N 0.5545(3) 0.3864(4) 0.4391(2) 0.0490(14) Uani 1 1 d . . . . .
H2 H 0.595782 0.423586 0.444369 0.059 Uiso 1 1 calc R U . . .
N7 N 0.5519(4) 0.3886(4) 0.5565(2) 0.0542(15) Uani 1 1 d . . . . .
H7 H 0.592465 0.426901 0.552306 0.065 Uiso 1 1 calc R U . . .
N1 N 0.3765(3) 0.4265(3) 0.4958(2) 0.0513(11) Uani 1 1 d . . . . .
C42 C 0.5408(5) 0.3502(5) 0.3907(3) 0.0543(18) Uani 1 1 d . . . . .
C20 C 0.2083(5) 0.4261(5) 0.3682(2) 0.0528(17) Uani 1 1 d . U . . .
C14 C 0.0555(4) 0.5173(5) 0.3923(2) 0.0512(17) Uani 1 1 d . U . . .
C32 C 0.2074(4) 0.4325(4) 0.6182(2) 0.0465(14) Uani 1 1 d . U . . .
C1 C 0.3160(3) 0.4723(3) 0.4948(2) 0.0374(10) Uani 1 1 d . . . . .
N6 N 0.4741(5) 0.2883(4) 0.6076(3) 0.0687(19) Uani 1 1 d . . . . .
N5 N 0.4421(4) 0.2739(4) 0.5545(3) 0.0596(16) Uani 1 1 d . . . . .
C33 C 0.2899(5) 0.4606(5) 0.6321(3) 0.0587(18) Uani 1 1 d . U . . .
H33 H 0.318067 0.501421 0.609539 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2945(5) 0.4507(5) 0.3554(3) 0.0603(18) Uani 1 1 d . U . . .
H21 H 0.324318 0.489518 0.378537 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3233(4) 0.6610(4) 0.4686(3) 0.0460(15) Uani 1 1 d . U . . .
C27 C 0.0645(5) 0.5579(6) 0.6535(2) 0.061(2) Uani 1 1 d . U . . .
H27 H 0.115539 0.543217 0.673022 0.074 Uiso 1 1 calc R U . . .
C26 C 0.0570(4) 0.5354(5) 0.5975(3) 0.0468(15) Uani 1 1 d . U . . .
C29 C -0.0762(6) 0.6244(7) 0.6535(4) 0.087(3) Uani 1 1 d . U . . .
H29 H -0.122374 0.650677 0.672801 0.105 Uiso 1 1 calc R U . . .
C28 C -0.0015(6) 0.6017(6) 0.6815(3) 0.074(3) Uani 1 1 d . U . . .
H28 H 0.005022 0.615710 0.719496 0.088 Uiso 1 1 calc R U . . .
C34 C 0.3322(6) 0.4284(7) 0.6800(3) 0.075(2) Uani 1 1 d . U . . .
H34 H 0.388162 0.448033 0.689409 0.091 Uiso 1 1 calc R U . . .
C46 C 0.3757(6) 0.2155(5) 0.5484(4) 0.074(2) Uani 1 1 d . U . . .
C18 C -0.0038(6) 0.5997(7) 0.3142(3) 0.081(3) Uani 1 1 d . U . . .
H18 H 0.005080 0.627192 0.279676 0.097 Uiso 1 1 calc R U . . .
C15 C -0.0277(5) 0.5174(6) 0.4155(3) 0.076(2) Uani 1 1 d . U . . .
H15 H -0.037849 0.488292 0.449266 0.091 Uiso 1 1 calc R U . . .
C19 C 0.0653(5) 0.5562(6) 0.3402(3) 0.0592(18) Uani 1 1 d . U . . .
H19 H 0.119537 0.553320 0.321989 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2117(5) 0.6935(4) 0.5305(3) 0.0570(19) Uani 1 1 d . U . . .
C37 C 0.1666(6) 0.3707(5) 0.6526(3) 0.064(2) Uani 1 1 d . U . . .
H37 H 0.110592 0.350837 0.643545 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3035(5) 0.6696(4) 0.5271(3) 0.0503(16) Uani 1 1 d . U . . .
C47 C 0.3342(8) 0.1786(7) 0.6012(5) 0.119(4) Uani 1 1 d . U . . .
H47A H 0.379376 0.165238 0.628155 0.179 Uiso 1 1 calc R U . . .
H47B H 0.302470 0.126849 0.591772 0.179 Uiso 1 1 calc R U . . .
H47C H 0.294401 0.220250 0.617050 0.179 Uiso 1 1 calc R U . . .
C22 C 0.3354(6) 0.4168(7) 0.3080(3) 0.079(3) Uani 1 1 d . U . . .
H22 H 0.392380 0.434234 0.299224 0.095 Uiso 1 1 calc R U . . .
C23 C 0.2945(7) 0.3591(6) 0.2742(3) 0.080(3) Uani 1 1 d . U . . .
H23 H 0.323280 0.337065 0.242593 0.096 Uiso 1 1 calc R U . . .
C5 C 0.1780(5) 0.6959(4) 0.4751(3) 0.0529(16) Uani 1 1 d . U . . .
C17 C -0.0839(6) 0.6021(7) 0.3390(4) 0.087(3) Uani 1 1 d . U . . .
H17 H -0.129823 0.631914 0.321763 0.104 Uiso 1 1 calc R U . . .
C30 C -0.0832(6) 0.6083(7) 0.5967(5) 0.099(3) Uani 1 1 d . U . . .
H30 H -0.132441 0.627359 0.576925 0.119 Uiso 1 1 calc R U . . .
C4 C 0.2465(4) 0.6771(4) 0.4374(3) 0.0507(16) Uani 1 1 d . U . . .
C36 C 0.2081(7) 0.3395(5) 0.6993(3) 0.073(2) Uani 1 1 d . U . . .
H36 H 0.180290 0.298650 0.721998 0.087 Uiso 1 1 calc R U . . .
C25 C 0.1674(6) 0.3664(6) 0.3341(3) 0.076(3) Uani 1 1 d . U . . .
H25 H 0.110644 0.348040 0.342758 0.091 Uiso 1 1 calc R U . . .
C31 C -0.0176(5) 0.5639(6) 0.5689(3) 0.080(2) Uani 1 1 d . U . . .
H31 H -0.023297 0.552814 0.530419 0.096 Uiso 1 1 calc R U . . .
C35 C 0.2918(7) 0.3683(6) 0.7132(3) 0.083(3) Uani 1 1 d . U . . .
H35 H 0.320213 0.346691 0.744981 0.099 Uiso 1 1 calc R U . . .
C2 C 0.1146(6) 0.3747(5) 0.4660(3) 0.070(2) Uani 1 1 d . U . . .
H2A H 0.064551 0.350563 0.446041 0.084 Uiso 1 1 calc R U . . .
H2B H 0.161734 0.332444 0.464688 0.084 Uiso 1 1 calc R U . . .
C11 C 0.1675(6) 0.7242(5) 0.5833(4) 0.088(3) Uani 1 1 d . U . . .
H11A H 0.106257 0.708736 0.582273 0.131 Uiso 1 1 calc R U . . .
H11B H 0.172982 0.785886 0.586133 0.131 Uiso 1 1 calc R U . . .
H11C H 0.194801 0.697579 0.615538 0.131 Uiso 1 1 calc R U . . .
C3 C 0.0899(6) 0.3886(5) 0.5247(3) 0.067(2) Uani 1 1 d . U . . .
H3A H 0.102930 0.336489 0.545976 0.080 Uiso 1 1 calc R U . . .
H3B H 0.026883 0.398148 0.526607 0.080 Uiso 1 1 calc R U . . .
C44 C 0.3829(6) 0.2133(6) 0.4427(4) 0.071(2) Uani 1 1 d . U . . .
C45 C 0.3491(4) 0.1907(4) 0.4951(5) 0.080(2) Uani 1 1 d . U . . .
H45 H 0.301242 0.153130 0.494147 0.096 Uiso 1 1 calc R U . . .
C48 C 0.5351(6) 0.3499(6) 0.6051(3) 0.062(2) Uani 1 1 d . . . . .
C10 C 0.0867(5) 0.7284(5) 0.4593(4) 0.081(2) Uani 1 1 d . U . . .
H10A H 0.068689 0.702469 0.424269 0.122 Uiso 1 1 calc R U . . .
H10B H 0.088035 0.790128 0.455176 0.122 Uiso 1 1 calc R U . . .
H10C H 0.045639 0.712985 0.488473 0.122 Uiso 1 1 calc R U . . .
C24 C 0.2103(8) 0.3330(6) 0.2866(4) 0.094(3) Uani 1 1 d . U . . .
H24 H 0.181804 0.293161 0.263461 0.112 Uiso 1 1 calc R U . . .
C9 C 0.2421(6) 0.6888(5) 0.3736(3) 0.075(2) Uani 1 1 d . U . . .
H9A H 0.282026 0.649204 0.355773 0.112 Uiso 1 1 calc R U . . .
H9B H 0.258244 0.747057 0.364107 0.112 Uiso 1 1 calc R U . . .
H9C H 0.183229 0.677576 0.360796 0.112 Uiso 1 1 calc R U . . .
C49 C 0.6485(7) 0.4706(7) 0.6580(4) 0.098(4) Uani 1 1 d . U . . .
H49A H 0.695557 0.473115 0.685703 0.118 Uiso 1 1 calc R U . . .
H49B H 0.675668 0.466968 0.621021 0.118 Uiso 1 1 calc R U . . .
C13 C 0.4138(5) 0.6447(5) 0.4433(4) 0.075(2) Uani 1 1 d . U . . .
H13A H 0.449354 0.613295 0.469839 0.112 Uiso 1 1 calc R U . . .
H13B H 0.441466 0.698965 0.434755 0.112 Uiso 1 1 calc R U . . .
H13C H 0.407785 0.611440 0.409216 0.112 Uiso 1 1 calc R U . . .
C16 C -0.0975(5) 0.5610(7) 0.3889(4) 0.091(3) Uani 1 1 d . U . . .
H16 H -0.152972 0.561720 0.405490 0.109 Uiso 1 1 calc R U . . .
C41 C 0.6546(7) 0.4694(8) 0.3388(4) 0.098(4) Uani 1 1 d . U . . .
H41A H 0.680595 0.466034 0.376233 0.118 Uiso 1 1 calc R U . . .
H41B H 0.702561 0.472658 0.311825 0.118 Uiso 1 1 calc R U . . .
C40 C 0.6027(13) 0.5510(10) 0.3351(6) 0.171(6) Uani 1 1 d . U . . .
H40A H 0.547262 0.541599 0.354568 0.206 Uiso 1 1 calc R U . . .
H40B H 0.634290 0.595240 0.355939 0.206 Uiso 1 1 calc R U . . .
C43 C 0.3514(7) 0.1684(8) 0.3903(5) 0.114(4) Uani 1 1 d . U . . .
H43A H 0.333946 0.210656 0.362761 0.172 Uiso 1 1 calc R U . . .
H43B H 0.301968 0.132209 0.399383 0.172 Uiso 1 1 calc R U . . .
H43C H 0.398023 0.133438 0.375133 0.172 Uiso 1 1 calc R U . . .
C39 C 0.5834(12) 0.5844(10) 0.2813(7) 0.176(6) Uani 1 1 d D U . . .
H39A H 0.549676 0.540773 0.261270 0.211 Uiso 1 1 calc R U . . .
H39B H 0.638853 0.590649 0.261329 0.211 Uiso 1 1 calc R U . . .
C38 C 0.5376(13) 0.6635(9) 0.2759(7) 0.206(8) Uani 1 1 d D U . . .
H38A H 0.533600 0.678975 0.236717 0.309 Uiso 1 1 calc R U . . .
H38B H 0.568552 0.707938 0.296107 0.309 Uiso 1 1 calc R U . . .
H38C H 0.479412 0.657329 0.291297 0.309 Uiso 1 1 calc R U . . .
C50 C 0.5990(13) 0.5515(11) 0.6610(6) 0.171(7) Uani 1 1 d . U . . .
H50A H 0.539083 0.540959 0.648544 0.206 Uiso 1 1 calc R U . . .
H50B H 0.625196 0.593010 0.635324 0.206 Uiso 1 1 calc R U . . .
C12 C 0.3701(6) 0.6689(6) 0.5741(4) 0.089(3) Uani 1 1 d . U . . .
H12A H 0.340786 0.659344 0.609444 0.134 Uiso 1 1 calc R U . . .
H12B H 0.400246 0.723456 0.575116 0.134 Uiso 1 1 calc R U . . .
H12C H 0.411965 0.623357 0.567620 0.134 Uiso 1 1 calc R U . . .
C51 C 0.5967(17) 0.5898(15) 0.7193(10) 0.267(10) Uani 1 1 d D U . . .
H51A H 0.574082 0.546923 0.745490 0.320 Uiso 1 1 calc R U . . .
H51B H 0.656293 0.603948 0.730812 0.320 Uiso 1 1 calc R U . . .
C52 C 0.5432(16) 0.6663(14) 0.7228(9) 0.261(10) Uani 1 1 d D U . . .
H52A H 0.548429 0.690983 0.759836 0.392 Uiso 1 1 calc R U . . .
H52B H 0.482859 0.651427 0.715677 0.392 Uiso 1 1 calc R U . . .
H52C H 0.562700 0.707477 0.695119 0.392 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2927(16) . ?
Ru1 P2 2.2952(16) . ?
Ru1 C1 1.948(5) . ?
Ru1 C8 2.249(6) . ?
Ru1 C6 2.265(6) . ?
Ru1 C7 2.244(6) . ?
Ru1 C5 2.255(6) . ?
Ru1 C4 2.259(6) . ?
Fe1 N4 1.904(6) . ?
Fe1 N2 1.880(5) . ?
Fe1 N7 1.893(6) . ?
Fe1 N1 1.924(4) . ?
Fe1 N5 1.894(6) . ?
P1 C20 1.832(6) . ?
P1 C14 1.822(7) . ?
P1 C2 1.840(7) . ?
P2 C32 1.841(6) . ?
P2 C26 1.844(6) . ?
P2 C3 1.868(7) . ?
S1 C42 1.768(7) . ?
S1 C41 1.784(11) . ?
S2 C48 1.757(8) . ?
S2 C49 1.803(11) . ?
N4 N3 1.354(8) . ?
N4 C44 1.341(10) . ?
N3 C42 1.348(10) . ?
N2 H2 0.8600 . ?
N2 C42 1.290(8) . ?
N7 H7 0.8600 . ?
N7 C48 1.321(9) . ?
N1 C1 1.159(6) . ?
C20 C21 1.397(10) . ?
C20 C25 1.374(10) . ?
C14 C15 1.378(9) . ?
C14 C19 1.381(9) . ?
C32 C33 1.368(9) . ?
C32 C37 1.400(9) . ?
N6 N5 1.365(9) . ?
N6 C48 1.331(10) . ?
N5 C46 1.361(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.395(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(10) . ?
C8 C7 1.422(8) . ?
C8 C4 1.402(9) . ?
C8 C13 1.522(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.375(9) . ?
C27 C28 1.380(10) . ?
C26 C31 1.392(9) . ?
C29 H29 0.9300 . ?
C29 C28 1.359(12) . ?
C29 C30 1.371(12) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.362(12) . ?
C46 C47 1.511(12) . ?
C46 C45 1.379(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(11) . ?
C18 C17 1.351(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(11) . ?
C19 H19 0.9300 . ?
C6 C7 1.445(10) . ?
C6 C5 1.409(9) . ?
C6 C11 1.496(9) . ?
C37 H37 0.9300 . ?
C37 C36 1.361(10) . ?
C7 C12 1.504(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.350(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(13) . ?
C5 C4 1.400(9) . ?
C5 C10 1.521(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.357(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(12) . ?
C4 C9 1.522(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(13) . ?
C25 H25 0.9300 . ?
C25 C24 1.399(11) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.454(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C44 C45 1.387(13) . ?
C44 C43 1.501(12) . ?
C45 H45 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C24 H24 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.461(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C16 H16 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.491(17) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.406(16) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.413(16) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.50(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.44(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

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
P1 Ru1 P2 84.21(5) . . ?
C1 Ru1 P1 87.84(15) . . ?
C1 Ru1 P2 88.90(15) . . ?
C1 Ru1 C8 90.3(2) . . ?
C1 Ru1 C6 132.8(2) . . ?
C1 Ru1 C7 97.2(2) . . ?
C1 Ru1 C5 151.0(2) . . ?
C1 Ru1 C4 117.6(2) . . ?
C8 Ru1 P1 124.59(17) . . ?
C8 Ru1 P2 151.14(17) . . ?
C8 Ru1 C6 61.1(2) . . ?
C8 Ru1 C5 60.7(2) . . ?
C8 Ru1 C4 36.2(2) . . ?
C6 Ru1 P1 139.0(2) . . ?
C6 Ru1 P2 99.44(16) . . ?
C7 Ru1 P1 160.38(17) . . ?
C7 Ru1 P2 114.73(17) . . ?
C7 Ru1 C8 36.9(2) . . ?
C7 Ru1 C6 37.4(3) . . ?
C7 Ru1 C5 61.6(2) . . ?
C7 Ru1 C4 61.2(2) . . ?
C5 Ru1 P1 106.16(18) . . ?
C5 Ru1 P2 117.25(18) . . ?
C5 Ru1 C6 36.3(2) . . ?
C5 Ru1 C4 36.1(2) . . ?
C4 Ru1 P1 99.63(17) . . ?
C4 Ru1 P2 153.21(17) . . ?
C4 Ru1 C6 60.5(2) . . ?
N4 Fe1 N1 100.4(2) . . ?
N2 Fe1 N4 78.7(3) . . ?
N2 Fe1 N7 94.9(2) . . ?
N2 Fe1 N1 108.3(2) . . ?
N2 Fe1 N5 151.9(2) . . ?
N7 Fe1 N4 151.8(2) . . ?
N7 Fe1 N1 107.7(2) . . ?
N7 Fe1 N5 80.0(3) . . ?
N5 Fe1 N4 92.8(2) . . ?
N5 Fe1 N1 99.5(2) . . ?
C20 P1 Ru1 121.0(2) . . ?
C20 P1 C2 100.9(3) . . ?
C14 P1 Ru1 118.4(2) . . ?
C14 P1 C20 98.8(3) . . ?
C14 P1 C2 107.4(4) . . ?
C2 P1 Ru1 108.4(2) . . ?
C32 P2 Ru1 119.3(2) . . ?
C32 P2 C26 100.1(3) . . ?
C32 P2 C3 103.9(3) . . ?
C26 P2 Ru1 118.7(2) . . ?
C26 P2 C3 102.4(3) . . ?
C3 P2 Ru1 110.1(2) . . ?
C42 S1 C41 104.6(4) . . ?
C48 S2 C49 105.4(4) . . ?
N3 N4 Fe1 118.3(5) . . ?
C44 N4 Fe1 124.0(6) . . ?
C44 N4 N3 116.9(7) . . ?
C42 N3 N4 107.3(6) . . ?
Fe1 N2 H2 122.5 . . ?
C42 N2 Fe1 114.9(5) . . ?
C42 N2 H2 122.5 . . ?
Fe1 N7 H7 123.4 . . ?
C48 N7 Fe1 113.3(6) . . ?
C48 N7 H7 123.4 . . ?
C1 N1 Fe1 179.3(5) . . ?
N3 C42 S1 112.6(5) . . ?
N2 C42 S1 127.5(6) . . ?
N2 C42 N3 119.9(7) . . ?
C21 C20 P1 120.6(5) . . ?
C25 C20 P1 120.8(6) . . ?
C25 C20 C21 118.6(7) . . ?
C15 C14 P1 122.7(5) . . ?
C15 C14 C19 117.1(6) . . ?
C19 C14 P1 120.2(5) . . ?
C33 C32 P2 120.5(5) . . ?
C33 C32 C37 118.8(6) . . ?
C37 C32 P2 120.5(5) . . ?
N1 C1 Ru1 173.7(4) . . ?
C48 N6 N5 108.8(6) . . ?
N6 N5 Fe1 117.2(5) . . ?
C46 N5 Fe1 123.6(6) . . ?
C46 N5 N6 118.0(7) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.2 . . ?
C7 C8 Ru1 71.4(4) . . ?
C7 C8 C13 126.2(7) . . ?
C4 C8 Ru1 72.3(3) . . ?
C4 C8 C7 108.6(6) . . ?
C4 C8 C13 125.0(6) . . ?
C13 C8 Ru1 126.2(5) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(7) . . ?
C28 C27 H27 119.1 . . ?
C27 C26 P2 122.0(5) . . ?
C27 C26 C31 117.2(6) . . ?
C31 C26 P2 120.4(5) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(8) . . ?
C30 C29 H29 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(7) . . ?
C29 C28 H28 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(8) . . ?
C35 C34 H34 119.8 . . ?
N5 C46 C47 118.1(9) . . ?
N5 C46 C45 120.0(8) . . ?
C45 C46 C47 121.9(9) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(8) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(7) . . ?
C16 C15 H15 119.6 . . ?
C14 C19 C18 121.6(7) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C7 C6 Ru1 70.5(4) . . ?
C7 C6 C11 124.1(7) . . ?
C5 C6 Ru1 71.4(4) . . ?
C5 C6 C7 107.7(5) . . ?
C5 C6 C11 127.4(7) . . ?
C11 C6 Ru1 131.2(5) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(8) . . ?
C36 C37 H37 119.6 . . ?
C8 C7 Ru1 71.7(4) . . ?
C8 C7 C6 106.4(5) . . ?
C8 C7 C12 125.2(7) . . ?
C6 C7 Ru1 72.1(3) . . ?
C6 C7 C12 127.6(7) . . ?
C12 C7 Ru1 129.0(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(9) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(8) . . ?
C24 C23 H23 120.1 . . ?
C6 C5 Ru1 72.3(4) . . ?
C6 C5 C10 124.6(7) . . ?
C4 C5 Ru1 72.1(4) . . ?
C4 C5 C6 108.5(6) . . ?
C4 C5 C10 126.2(7) . . ?
C10 C5 Ru1 129.3(5) . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(8) . . ?
C16 C17 H17 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(8) . . ?
C31 C30 H30 119.9 . . ?
C8 C4 Ru1 71.5(4) . . ?
C8 C4 C9 125.4(6) . . ?
C5 C4 Ru1 71.8(4) . . ?
C5 C4 C8 108.7(6) . . ?
C5 C4 C9 125.0(6) . . ?
C9 C4 Ru1 131.2(5) . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.2(8) . . ?
C35 C36 H36 119.9 . . ?
C20 C25 H25 119.7 . . ?
C20 C25 C24 120.7(8) . . ?
C24 C25 H25 119.7 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 120.9(7) . . ?
C30 C31 H31 119.5 . . ?
C34 C35 C36 119.8(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
P1 C2 H2A 108.7 . . ?
P1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 P1 114.2(6) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C3 H3A 108.8 . . ?
P2 C3 H3B 108.8 . . ?
C2 C3 P2 114.0(5) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N4 C44 C45 120.7(8) . . ?
N4 C44 C43 119.0(9) . . ?
C45 C44 C43 120.3(9) . . ?
C46 C45 C44 129.7(6) . . ?
C46 C45 H45 115.2 . . ?
C44 C45 H45 115.2 . . ?
N7 C48 S2 125.6(7) . . ?
N7 C48 N6 119.9(7) . . ?
N6 C48 S2 114.5(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C24 C25 119.8(8) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C49 H49A 108.2 . . ?
S2 C49 H49B 108.2 . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 S2 116.3(10) . . ?
C50 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
S1 C41 H41A 108.3 . . ?
S1 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C40 C41 S1 115.8(9) . . ?
C40 C41 H41A 108.3 . . ?
C40 C41 H41B 108.3 . . ?
C41 C40 H40A 107.7 . . ?
C41 C40 H40B 107.7 . . ?
H40A C40 H40B 107.1 . . ?
C39 C40 C41 118.3(14) . . ?
C39 C40 H40A 107.7 . . ?
C39 C40 H40B 107.7 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C39 H39A 107.3 . . ?
C40 C39 H39B 107.3 . . ?
C40 C39 C38 120.1(16) . . ?
H39A C39 H39B 106.9 . . ?
C38 C39 H39A 107.3 . . ?
C38 C39 H39B 107.3 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
C49 C50 C51 113.2(15) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 C50 113(2) . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C20 C21 -8.1(7) . . . . ?
Ru1 P1 C20 C25 172.4(6) . . . . ?
Ru1 P1 C14 C15 -84.1(7) . . . . ?
Ru1 P1 C14 C19 92.9(6) . . . . ?
Ru1 P1 C2 C3 34.3(8) . . . . ?
Ru1 P2 C32 C33 18.5(6) . . . . ?
Ru1 P2 C32 C37 -166.9(5) . . . . ?
Ru1 P2 C26 C27 -108.1(6) . . . . ?
Ru1 P2 C26 C31 64.1(7) . . . . ?
Ru1 P2 C3 C2 9.0(8) . . . . ?
Ru1 C8 C7 C6 -64.2(5) . . . . ?
Ru1 C8 C7 C12 125.3(8) . . . . ?
Ru1 C8 C4 C5 62.5(5) . . . . ?
Ru1 C8 C4 C9 -127.9(6) . . . . ?
Ru1 C6 C7 C8 64.0(5) . . . . ?
Ru1 C6 C7 C12 -125.9(7) . . . . ?
Ru1 C6 C5 C4 -63.4(5) . . . . ?
Ru1 C6 C5 C10 125.9(7) . . . . ?
Ru1 C5 C4 C8 -62.3(4) . . . . ?
Ru1 C5 C4 C9 128.0(6) . . . . ?
Fe1 N4 N3 C42 6.2(7) . . . . ?
Fe1 N4 C44 C45 -16.4(11) . . . . ?
Fe1 N4 C44 C43 166.6(7) . . . . ?
Fe1 N2 C42 S1 175.6(4) . . . . ?
Fe1 N2 C42 N3 -7.7(8) . . . . ?
Fe1 N7 C48 S2 -176.1(4) . . . . ?
Fe1 N7 C48 N6 3.2(9) . . . . ?
Fe1 N5 C46 C47 -160.3(7) . . . . ?
Fe1 N5 C46 C45 20.7(10) . . . . ?
P1 C20 C21 C22 -177.5(6) . . . . ?
P1 C20 C25 C24 177.6(8) . . . . ?
P1 C14 C15 C16 172.5(7) . . . . ?
P1 C14 C19 C18 -172.1(7) . . . . ?
P1 C2 C3 P2 -27.6(9) . . . . ?
P2 C32 C33 C34 174.4(6) . . . . ?
P2 C32 C37 C36 -174.4(6) . . . . ?
P2 C26 C31 C30 -176.3(7) . . . . ?
S1 C41 C40 C39 -78.7(17) . . . . ?
S2 C49 C50 C51 90.2(18) . . . . ?
N4 Fe1 N2 C42 8.2(5) . . . . ?
N4 Fe1 N7 C48 -83.1(7) . . . . ?
N4 Fe1 N5 N6 160.9(5) . . . . ?
N4 Fe1 N5 C46 -31.4(6) . . . . ?
N4 N3 C42 S1 178.2(5) . . . . ?
N4 N3 C42 N2 1.0(9) . . . . ?
N4 C44 C45 C46 -5.7(12) . . . . ?
N3 N4 C44 C45 173.9(7) . . . . ?
N3 N4 C44 C43 -3.1(11) . . . . ?
N2 Fe1 N7 C48 -158.3(6) . . . . ?
N2 Fe1 N5 N6 90.0(7) . . . . ?
N2 Fe1 N5 C46 -102.3(7) . . . . ?
N7 Fe1 N2 C42 160.4(5) . . . . ?
N7 Fe1 N5 N6 8.4(5) . . . . ?
N7 Fe1 N5 C46 176.1(6) . . . . ?
N1 Fe1 N2 C42 -89.2(5) . . . . ?
N1 Fe1 N7 C48 90.8(5) . . . . ?
N1 Fe1 N5 N6 -98.0(5) . . . . ?
N1 Fe1 N5 C46 69.7(6) . . . . ?
C42 S1 C41 C40 -80.5(9) . . . . ?
C20 P1 C14 C15 143.3(7) . . . . ?
C20 P1 C14 C19 -39.7(7) . . . . ?
C20 P1 C2 C3 162.3(7) . . . . ?
C20 C21 C22 C23 -1.2(13) . . . . ?
C20 C25 C24 C23 0.9(16) . . . . ?
C14 P1 C20 C21 122.9(6) . . . . ?
C14 P1 C20 C25 -56.7(7) . . . . ?
C14 P1 C2 C3 -94.8(7) . . . . ?
C14 C15 C16 C17 1.5(15) . . . . ?
C32 P2 C26 C27 23.6(7) . . . . ?
C32 P2 C26 C31 -164.2(7) . . . . ?
C32 P2 C3 C2 -119.9(7) . . . . ?
C32 C33 C34 C35 0.4(13) . . . . ?
C32 C37 C36 C35 -0.3(13) . . . . ?
N6 N5 C46 C47 7.3(11) . . . . ?
N6 N5 C46 C45 -171.7(7) . . . . ?
N5 Fe1 N2 C42 82.5(7) . . . . ?
N5 Fe1 N7 C48 -6.1(5) . . . . ?
N5 N6 C48 S2 -177.3(5) . . . . ?
N5 N6 C48 N7 3.3(9) . . . . ?
N5 C46 C45 C44 3.4(12) . . . . ?
C33 C32 C37 C36 0.3(12) . . . . ?
C33 C34 C35 C36 -0.4(14) . . . . ?
C21 C20 C25 C24 -1.9(13) . . . . ?
C21 C22 C23 C24 0.2(15) . . . . ?
C27 C26 C31 C30 -3.7(13) . . . . ?
C26 P2 C32 C33 -112.9(6) . . . . ?
C26 P2 C32 C37 61.8(6) . . . . ?
C26 P2 C3 C2 136.2(7) . . . . ?
C26 C27 C28 C29 -0.6(15) . . . . ?
C29 C30 C31 C26 -0.6(16) . . . . ?
C28 C27 C26 P2 176.8(7) . . . . ?
C28 C27 C26 C31 4.4(13) . . . . ?
C28 C29 C30 C31 4.6(17) . . . . ?
C18 C17 C16 C15 1.3(17) . . . . ?
C15 C14 C19 C18 5.0(12) . . . . ?
C19 C14 C15 C16 -4.5(13) . . . . ?
C19 C18 C17 C16 -0.9(16) . . . . ?
C6 C5 C4 Ru1 63.5(5) . . . . ?
C6 C5 C4 C8 1.2(8) . . . . ?
C6 C5 C4 C9 -168.4(6) . . . . ?
C37 C32 C33 C34 -0.4(11) . . . . ?
C37 C36 C35 C34 0.3(14) . . . . ?
C7 C8 C4 Ru1 -62.5(5) . . . . ?
C7 C8 C4 C5 0.0(8) . . . . ?
C7 C8 C4 C9 169.6(6) . . . . ?
C7 C6 C5 Ru1 61.5(5) . . . . ?
C7 C6 C5 C4 -1.9(8) . . . . ?
C7 C6 C5 C10 -172.6(6) . . . . ?
C47 C46 C45 C44 -175.5(9) . . . . ?
C22 C23 C24 C25 0.1(16) . . . . ?
C5 C6 C7 Ru1 -62.1(5) . . . . ?
C5 C6 C7 C8 1.9(8) . . . . ?
C5 C6 C7 C12 172.0(7) . . . . ?
C17 C18 C19 C14 -2.3(14) . . . . ?
C30 C29 C28 C27 -4.0(16) . . . . ?
C4 C8 C7 Ru1 63.1(5) . . . . ?
C4 C8 C7 C6 -1.1(8) . . . . ?
C4 C8 C7 C12 -171.6(6) . . . . ?
C25 C20 C21 C22 2.1(12) . . . . ?
C2 P1 C20 C21 -127.4(6) . . . . ?
C2 P1 C20 C25 53.1(7) . . . . ?
C2 P1 C14 C15 39.0(8) . . . . ?
C2 P1 C14 C19 -144.1(7) . . . . ?
C11 C6 C7 Ru1 127.2(6) . . . . ?
C11 C6 C7 C8 -168.8(7) . . . . ?
C11 C6 C7 C12 1.3(11) . . . . ?
C11 C6 C5 Ru1 -128.2(7) . . . . ?
C11 C6 C5 C4 168.4(6) . . . . ?
C11 C6 C5 C10 -2.3(12) . . . . ?
C3 P2 C32 C33 141.5(6) . . . . ?
C3 P2 C32 C37 -43.8(6) . . . . ?
C3 P2 C26 C27 130.4(7) . . . . ?
C3 P2 C26 C31 -57.4(7) . . . . ?
C44 N4 N3 C42 176.5(6) . . . . ?
C48 S2 C49 C50 81.2(10) . . . . ?
C48 N6 N5 Fe1 -8.7(7) . . . . ?
C48 N6 N5 C46 -177.1(6) . . . . ?
C10 C5 C4 Ru1 -126.0(7) . . . . ?
C10 C5 C4 C8 171.7(6) . . . . ?
C10 C5 C4 C9 2.0(11) . . . . ?
C49 S2 C48 N7 10.5(8) . . . . ?
C49 S2 C48 N6 -168.9(6) . . . . ?
C49 C50 C51 C52 -176.2(19) . . . . ?
C13 C8 C7 Ru1 -121.8(7) . . . . ?
C13 C8 C7 C6 174.0(6) . . . . ?
C13 C8 C7 C12 3.5(13) . . . . ?
C13 C8 C4 Ru1 122.3(7) . . . . ?
C13 C8 C4 C5 -175.2(6) . . . . ?
C13 C8 C4 C9 -5.6(11) . . . . ?
C41 S1 C42 N3 171.0(6) . . . . ?
C41 S1 C42 N2 -12.2(8) . . . . ?
C41 C40 C39 C38 -177.3(15) . . . . ?
C43 C44 C45 C46 171.2(9) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.563
_oxdiff_exptl_absorpt_empirical_full_min 0.736
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(3)
2 0.49(3)

####################################################################### 
# 
# 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_cp1rudppecn
_database_code_depnum_ccdc_archive 'CCDC 2202524'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H31 N P2 Ru'
_chemical_formula_sum            'C33 H31 N P2 Ru'
_chemical_formula_weight         604.60
_chemical_absolute_configuration ad
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.8749(19)
_cell_length_b                   15.155(3)
_cell_length_c                   9.9695(19)
_cell_angle_alpha                90
_cell_angle_beta                 109.836(3)
_cell_angle_gamma                90
_cell_volume                     1403.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6262
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      2.8
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.695
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18334
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.846
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                5245
_reflns_number_total             5282
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.051
_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)+(0.0298P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0461
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(2)
 0.07(2)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C24(H24), C6(H6), C8(H8), C5(H5), C21(H21), C27(H27), C30(H30),
 C17(H17), C23(H23), C25(H25), C33(H33), C20(H20), C26(H26), C31(H31), C29(H29),
  C12(H12), C32(H32), C15(H15), C11(H11), C13(H13), C14(H14), C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74476(2) 0.42895(2) 0.27515(2) 0.02867(7) Uani 1 1 d . . . . .
P2 P 0.59344(8) 0.54620(5) 0.24081(8) 0.03064(16) Uani 1 1 d . . . . .
P1 P 0.61284(8) 0.37600(5) 0.40248(7) 0.02990(16) Uani 1 1 d . . . . .
C1 C 0.8687(3) 0.4802(2) 0.4630(4) 0.0416(7) Uani 1 1 d . . . . .
C16 C 0.4516(3) 0.3103(2) 0.3101(3) 0.0336(7) Uani 1 1 d . . . . .
C22 C 0.4640(3) 0.5567(2) 0.0586(3) 0.0384(7) Uani 1 1 d . . . . .
C7 C 0.7086(4) 0.3905(3) 0.0513(4) 0.0536(9) Uani 1 1 d . . . . .
H7 H 0.623941 0.405285 -0.021577 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7071(3) 0.3068(2) 0.5557(3) 0.0358(7) Uani 1 1 d . . . . .
C24 C 0.2308(4) 0.5418(3) -0.1264(5) 0.0655(12) Uani 1 1 d . . . . .
H24 H 0.133345 0.528338 -0.152952 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7318(4) 0.3136(2) 0.1340(4) 0.0493(9) Uani 1 1 d . . . . .
H6 H 0.665863 0.268321 0.125415 0.059 Uiso 1 1 calc R U . . .
C4 C 0.9385(4) 0.3963(2) 0.2096(4) 0.0472(8) Uani 1 1 d . . . . .
C28 C 0.6610(3) 0.6606(2) 0.2688(3) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.8357(4) 0.4417(3) 0.0976(4) 0.0530(10) Uani 1 1 d . . . . .
H8 H 0.849015 0.496014 0.060514 0.064 Uiso 1 1 calc R U . . .
C5 C 0.8745(4) 0.3173(2) 0.2336(4) 0.0447(8) Uani 1 1 d . . . . .
H5 H 0.918003 0.275004 0.302389 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3888(3) 0.3152(2) 0.1620(3) 0.0389(7) Uani 1 1 d . . . . .
H21 H 0.430824 0.350478 0.110577 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5182(4) 0.5829(2) -0.0467(4) 0.0478(8) Uani 1 1 d . . . . .
H27 H 0.614921 0.597961 -0.021724 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0909(4) 0.4254(4) 0.2848(5) 0.0758(12) Uani 1 1 d . . . . .
H9A H 1.096937 0.488435 0.278471 0.114 Uiso 1 1 calc R U . . .
H9B H 1.153041 0.398281 0.240651 0.114 Uiso 1 1 calc R U . . .
H9C H 1.120266 0.408199 0.383150 0.114 Uiso 1 1 calc R U . . .
C30 C 0.6166(4) 0.8168(2) 0.2582(4) 0.0519(9) Uani 1 1 d . . . . .
H30 H 0.552125 0.863765 0.235761 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3871(3) 0.2557(2) 0.3841(3) 0.0417(7) Uani 1 1 d . . . . .
H17 H 0.426660 0.251800 0.482856 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3173(4) 0.5366(3) 0.0171(4) 0.0556(9) Uani 1 1 d . . . . .
H23 H 0.277246 0.519614 0.085125 0.067 Uiso 1 1 calc R U . . .
C2 C 0.5416(4) 0.4697(2) 0.4744(3) 0.0409(7) Uani 1 1 d . . . . .
H2A H 0.466720 0.449746 0.509791 0.049 Uiso 1 1 calc R U . . .
H2B H 0.617821 0.496294 0.552845 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2869(5) 0.5664(3) -0.2275(4) 0.0632(12) Uani 1 1 d . . . . .
H25 H 0.228245 0.569170 -0.322744 0.076 Uiso 1 1 calc R U . . .
C33 C 0.8078(4) 0.6781(2) 0.3258(4) 0.0448(8) Uani 1 1 d . . . . .
H33 H 0.873194 0.631645 0.348916 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2648(4) 0.2683(3) 0.0905(4) 0.0509(9) Uani 1 1 d . . . . .
H20 H 0.222914 0.273384 -0.007941 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4299(5) 0.5870(3) -0.1892(4) 0.0599(11) Uani 1 1 d . . . . .
H26 H 0.468374 0.603746 -0.258583 0.072 Uiso 1 1 calc R U . . .
C31 C 0.7630(5) 0.8332(2) 0.3157(4) 0.0535(9) Uani 1 1 d . . . . .
H31 H 0.796801 0.890858 0.331804 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4805(4) 0.5373(3) 0.3560(4) 0.0457(9) Uani 1 1 d . . . . .
H3A H 0.475305 0.594391 0.397909 0.055 Uiso 1 1 calc R U . . .
H3B H 0.383558 0.520119 0.298335 0.055 Uiso 1 1 calc R U . . .
C29 C 0.5657(4) 0.7312(2) 0.2340(4) 0.0428(8) Uani 1 1 d . . . . .
H29 H 0.467228 0.720849 0.194217 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8195(4) 0.1660(2) 0.6345(5) 0.0593(10) Uani 1 1 d . . . . .
H12 H 0.842063 0.109299 0.613174 0.071 Uiso 1 1 calc R U . . .
C32 C 0.8573(4) 0.7642(2) 0.3484(4) 0.0539(9) Uani 1 1 d . . . . .
H32 H 0.955661 0.775129 0.386279 0.065 Uiso 1 1 calc R U . . .
C15 C 0.7564(4) 0.3350(3) 0.6960(4) 0.0524(9) Uani 1 1 d . . . . .
H15 H 0.737038 0.392235 0.717968 0.063 Uiso 1 1 calc R U . . .
N1 N 0.9430(4) 0.5071(3) 0.5696(4) 0.0688(10) Uani 1 1 d . . . . .
C11 C 0.7411(4) 0.2215(2) 0.5269(4) 0.0478(8) Uani 1 1 d . . . . .
H11 H 0.710206 0.201536 0.433167 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8645(4) 0.1947(3) 0.7735(5) 0.0638(11) Uani 1 1 d . . . . .
H13 H 0.915537 0.156814 0.846511 0.077 Uiso 1 1 calc R U . . .
C14 C 0.8346(4) 0.2784(4) 0.8047(4) 0.0665(12) Uani 1 1 d . . . . .
H14 H 0.866561 0.297778 0.898775 0.080 Uiso 1 1 calc R U . . .
C18 C 0.2641(4) 0.2071(3) 0.3115(4) 0.0525(9) Uani 1 1 d . . . . .
H18 H 0.223158 0.170057 0.361556 0.063 Uiso 1 1 calc R U . . .
C19 C 0.2034(4) 0.2140(3) 0.1655(4) 0.0544(10) Uani 1 1 d . . . . .
H19 H 0.120746 0.182112 0.117229 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.2716(8) . ?
Ru1 P1 2.2527(8) . ?
Ru1 C1 2.013(3) . ?
Ru1 C7 2.215(3) . ?
Ru1 C6 2.220(3) . ?
Ru1 C4 2.276(3) . ?
Ru1 C8 2.248(3) . ?
Ru1 C5 2.245(3) . ?
P2 C22 1.839(3) . ?
P2 C28 1.844(3) . ?
P2 C3 1.858(4) . ?
P1 C16 1.838(3) . ?
P1 C10 1.826(3) . ?
P1 C2 1.835(3) . ?
C1 N1 1.142(4) . ?
C16 C21 1.396(4) . ?
C16 C17 1.397(5) . ?
C22 C27 1.388(5) . ?
C22 C23 1.399(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.400(6) . ?
C7 C8 1.413(6) . ?
C10 C15 1.383(5) . ?
C10 C11 1.390(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.398(5) . ?
C24 C25 1.357(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.423(5) . ?
C4 C8 1.408(5) . ?
C4 C5 1.412(5) . ?
C4 C9 1.502(5) . ?
C28 C33 1.391(5) . ?
C28 C29 1.390(5) . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.385(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.394(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.384(5) . ?
C30 C29 1.383(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(5) . ?
C23 H23 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.523(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.385(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(5) . ?
C26 H26 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.363(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C29 H29 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.376(5) . ?
C12 C13 1.375(6) . ?
C32 H32 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.392(6) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.362(7) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.377(6) . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ru1 C4 134.49(9) . . ?
P1 Ru1 P2 83.51(3) . . ?
P1 Ru1 C4 141.95(10) . . ?
C1 Ru1 P2 89.98(10) . . ?
C1 Ru1 P1 84.16(10) . . ?
C1 Ru1 C7 151.42(15) . . ?
C1 Ru1 C6 141.19(14) . . ?
C1 Ru1 C4 92.63(14) . . ?
C1 Ru1 C8 114.85(15) . . ?
C1 Ru1 C5 104.93(14) . . ?
C7 Ru1 P2 100.43(10) . . ?
C7 Ru1 P1 123.19(11) . . ?
C7 Ru1 C6 36.81(15) . . ?
C7 Ru1 C4 61.16(14) . . ?
C7 Ru1 C8 36.92(15) . . ?
C7 Ru1 C5 61.49(14) . . ?
C6 Ru1 P2 128.82(10) . . ?
C6 Ru1 P1 99.02(10) . . ?
C6 Ru1 C4 61.33(13) . . ?
C6 Ru1 C8 61.39(15) . . ?
C6 Ru1 C5 37.16(13) . . ?
C8 Ru1 P2 103.42(11) . . ?
C8 Ru1 P1 159.39(11) . . ?
C8 Ru1 C4 36.26(14) . . ?
C5 Ru1 P2 161.72(10) . . ?
C5 Ru1 P1 108.11(10) . . ?
C5 Ru1 C4 36.39(12) . . ?
C5 Ru1 C8 60.93(14) . . ?
C22 P2 Ru1 114.71(10) . . ?
C22 P2 C28 99.34(14) . . ?
C22 P2 C3 104.78(17) . . ?
C28 P2 Ru1 121.78(10) . . ?
C28 P2 C3 103.72(17) . . ?
C3 P2 Ru1 110.61(12) . . ?
C16 P1 Ru1 118.62(11) . . ?
C10 P1 Ru1 116.60(10) . . ?
C10 P1 C16 102.53(15) . . ?
C10 P1 C2 105.77(14) . . ?
C2 P1 Ru1 108.41(11) . . ?
C2 P1 C16 103.51(15) . . ?
N1 C1 Ru1 177.4(3) . . ?
C21 C16 P1 119.9(3) . . ?
C21 C16 C17 118.1(3) . . ?
C17 C16 P1 121.9(2) . . ?
C27 C22 P2 117.0(2) . . ?
C27 C22 C23 117.7(3) . . ?
C23 C22 P2 125.2(3) . . ?
Ru1 C7 H7 121.3 . . ?
C6 C7 Ru1 71.8(2) . . ?
C6 C7 H7 125.8 . . ?
C6 C7 C8 108.3(3) . . ?
C8 C7 Ru1 72.82(19) . . ?
C8 C7 H7 125.8 . . ?
C15 C10 P1 125.0(3) . . ?
C15 C10 C11 118.0(3) . . ?
C11 C10 P1 116.8(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 120.9(4) . . ?
Ru1 C6 H6 121.8 . . ?
C7 C6 Ru1 71.4(2) . . ?
C7 C6 H6 126.1 . . ?
C7 C6 C5 107.7(3) . . ?
C5 C6 Ru1 72.36(19) . . ?
C5 C6 H6 126.1 . . ?
C8 C4 Ru1 70.77(18) . . ?
C8 C4 C5 107.7(3) . . ?
C8 C4 C9 125.7(4) . . ?
C5 C4 Ru1 70.59(18) . . ?
C5 C4 C9 126.5(4) . . ?
C9 C4 Ru1 126.2(3) . . ?
C33 C28 P2 121.0(2) . . ?
C29 C28 P2 120.4(2) . . ?
C29 C28 C33 118.6(3) . . ?
Ru1 C8 H8 122.5 . . ?
C7 C8 Ru1 70.26(19) . . ?
C7 C8 H8 125.9 . . ?
C4 C8 Ru1 72.97(19) . . ?
C4 C8 C7 108.2(3) . . ?
C4 C8 H8 125.9 . . ?
Ru1 C5 H5 122.2 . . ?
C6 C5 Ru1 70.48(18) . . ?
C6 C5 H5 126.0 . . ?
C4 C5 Ru1 73.02(18) . . ?
C4 C5 C6 108.0(3) . . ?
C4 C5 H5 126.0 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C27 H27 119.5 . . ?
C22 C27 C26 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
P1 C2 H2A 109.9 . . ?
P1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 P1 108.7(2) . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
P2 C3 H3A 109.4 . . ?
P2 C3 H3B 109.4 . . ?
C2 C3 P2 111.4(2) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.7(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C10 C15 H15 119.7 . . ?
C10 C15 C14 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.4 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?

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 P2 C22 C27 -71.6(3) . . . . ?
Ru1 P2 C22 C23 105.2(3) . . . . ?
Ru1 P2 C28 C33 -6.6(3) . . . . ?
Ru1 P2 C28 C29 173.8(2) . . . . ?
Ru1 P2 C3 C2 15.9(3) . . . . ?
Ru1 P1 C16 C21 -18.9(3) . . . . ?
Ru1 P1 C16 C17 162.2(2) . . . . ?
Ru1 P1 C10 C15 100.3(3) . . . . ?
Ru1 P1 C10 C11 -74.5(3) . . . . ?
Ru1 P1 C2 C3 46.0(3) . . . . ?
Ru1 C7 C6 C5 -63.7(2) . . . . ?
Ru1 C7 C8 C4 63.5(2) . . . . ?
Ru1 C6 C5 C4 -63.8(2) . . . . ?
Ru1 C4 C8 C7 -61.8(2) . . . . ?
Ru1 C4 C5 C6 62.2(2) . . . . ?
P2 C22 C27 C26 175.7(3) . . . . ?
P2 C22 C23 C24 -175.9(3) . . . . ?
P2 C28 C33 C32 -179.0(3) . . . . ?
P2 C28 C29 C30 178.5(3) . . . . ?
P1 C16 C21 C20 -178.0(3) . . . . ?
P1 C16 C17 C18 179.5(3) . . . . ?
P1 C10 C15 C14 -176.2(3) . . . . ?
P1 C10 C11 C12 176.1(3) . . . . ?
P1 C2 C3 P2 -38.3(3) . . . . ?
C16 P1 C10 C15 -128.4(3) . . . . ?
C16 P1 C10 C11 56.8(3) . . . . ?
C16 P1 C2 C3 -80.8(3) . . . . ?
C16 C21 C20 C19 -1.5(5) . . . . ?
C16 C17 C18 C19 -1.3(6) . . . . ?
C22 P2 C28 C33 -133.5(3) . . . . ?
C22 P2 C28 C29 46.9(3) . . . . ?
C22 P2 C3 C2 140.0(3) . . . . ?
C22 C27 C26 C25 1.0(6) . . . . ?
C7 C6 C5 Ru1 63.1(2) . . . . ?
C7 C6 C5 C4 -0.8(4) . . . . ?
C10 P1 C16 C21 -149.0(3) . . . . ?
C10 P1 C16 C17 32.1(3) . . . . ?
C10 P1 C2 C3 171.7(2) . . . . ?
C10 C15 C14 C13 0.6(6) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C6 C7 C8 Ru1 -63.5(2) . . . . ?
C6 C7 C8 C4 0.1(4) . . . . ?
C28 P2 C22 C27 59.9(3) . . . . ?
C28 P2 C22 C23 -123.2(3) . . . . ?
C28 P2 C3 C2 -116.2(3) . . . . ?
C28 C33 C32 C31 0.2(6) . . . . ?
C8 C7 C6 Ru1 64.1(2) . . . . ?
C8 C7 C6 C5 0.4(4) . . . . ?
C8 C4 C5 Ru1 -61.4(2) . . . . ?
C8 C4 C5 C6 0.8(4) . . . . ?
C5 C4 C8 Ru1 61.2(2) . . . . ?
C5 C4 C8 C7 -0.6(4) . . . . ?
C21 C16 C17 C18 0.5(5) . . . . ?
C21 C20 C19 C18 0.7(6) . . . . ?
C27 C22 C23 C24 0.9(5) . . . . ?
C9 C4 C8 Ru1 -121.3(4) . . . . ?
C9 C4 C8 C7 176.9(3) . . . . ?
C9 C4 C5 Ru1 121.2(4) . . . . ?
C9 C4 C5 C6 -176.6(3) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C17 C16 C21 C20 0.9(5) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C23 C22 C27 C26 -1.4(5) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C2 P1 C16 C21 101.2(3) . . . . ?
C2 P1 C16 C17 -77.7(3) . . . . ?
C2 P1 C10 C15 -20.2(3) . . . . ?
C2 P1 C10 C11 164.9(3) . . . . ?
C25 C24 C23 C22 0.0(6) . . . . ?
C33 C28 C29 C30 -1.1(5) . . . . ?
C31 C30 C29 C28 0.8(6) . . . . ?
C3 P2 C22 C27 166.9(3) . . . . ?
C3 P2 C22 C23 -16.2(3) . . . . ?
C3 P2 C28 C33 118.7(3) . . . . ?
C3 P2 C28 C29 -60.9(3) . . . . ?
C29 C28 C33 C32 0.6(5) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C15 C10 C11 C12 0.9(5) . . . . ?
C11 C10 C15 C14 -1.5(5) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C13 C12 C11 C10 0.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(2)
2 0.07(2)

####################################################################### 
# 
# 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_cp1ru-febuln4-pf6
_database_code_depnum_ccdc_archive 'CCDC 2202521'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H58 Fe N7 P2 Ru S2, F6 P'
_chemical_formula_sum            'C48 H58 F6 Fe N7 P3 Ru S2'
_chemical_formula_weight         1160.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPFSFeRu
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.1713(6)
_cell_length_b                   17.1693(7)
_cell_length_c                   19.7929(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.023(4)
_cell_angle_gamma                90
_cell_volume                     5354.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45374
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.2190
_cell_measurement_theta_min      1.8210
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46205
_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 violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76593
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00   0.00  360
  2  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00  90.00  360
  3  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00 180.00  360
  4  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282202000
_diffrn_orient_matrix_UB_12      -0.0204510000
_diffrn_orient_matrix_UB_13      -0.0268353000
_diffrn_orient_matrix_UB_21      0.0313818000
_diffrn_orient_matrix_UB_22      -0.0289017000
_diffrn_orient_matrix_UB_23      0.0003142000
_diffrn_orient_matrix_UB_31      -0.0156394000
_diffrn_orient_matrix_UB_32      -0.0213302000
_diffrn_orient_matrix_UB_33      0.0252020000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10325
_reflns_number_total             12247
_reflns_odcompleteness_completeness 94.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.40
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12247
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.032
_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)+(0.0817P)²+3.0850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1348
_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
 C48-C47
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C47 \\sim C48: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C37(H37A,H37B), C45(H45A,H45B), C35(H35A,H35B),
 C36(H36A,H36B), C46(H46A,H46B), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C25(H25), C23(H23), C24(H24), C29(H29), C30(H30), C32(H32),
 C31(H31), C11(H11), C27(H27), C8(H8), C41(H41), C26(H26), C7(H7A), C12(H12),
 C15(H15), C17(H17), C21(H21), C14(H14), C13(H13), C5(H5), C6(H6), C19(H19),
 C18(H18), C20(H20)
4.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C39(H39A,H39B,H39C), C9(H9A,H9B,H9C), C48(H48A,H48B,
 H48C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.13211(2) 0.23491(2) 0.42956(2) 0.04440(8) Uani 1 1 d . . . . .
Fe1 Fe 0.20286(2) 0.46638(2) 0.29652(2) 0.04890(11) Uani 1 1 d . . . . .
P2 P 0.23915(4) 0.16491(4) 0.40240(3) 0.04639(15) Uani 1 1 d . . . . .
P1 P 0.05547(4) 0.19097(4) 0.32623(4) 0.04902(16) Uani 1 1 d . . . . .
S1 S -0.04862(6) 0.57698(6) 0.23674(6) 0.0812(3) Uani 1 1 d . . . . .
S2 S 0.45653(6) 0.54012(7) 0.40642(5) 0.0806(3) Uani 1 1 d . . . . .
P3 P 0.20810(7) 0.68398(7) 0.47349(7) 0.0828(3) Uani 1 1 d . . . . .
N5 N 0.29817(15) 0.42634(16) 0.26714(13) 0.0576(6) Uani 1 1 d . . . . .
N4 N 0.12950(16) 0.44575(15) 0.20860(12) 0.0554(5) Uani 1 1 d . . . . .
N3 N 0.05241(17) 0.48247(17) 0.19414(14) 0.0625(6) Uani 1 1 d . . . . .
N1 N 0.17688(15) 0.37878(15) 0.34995(13) 0.0554(5) Uani 1 1 d . . . . .
N6 N 0.37726(16) 0.44666(18) 0.30505(14) 0.0651(7) Uani 1 1 d . . . . .
N2 N 0.11730(17) 0.54090(16) 0.29676(15) 0.0593(6) Uani 1 1 d . . . . .
C1 C 0.16178(16) 0.32399(16) 0.37835(13) 0.0463(5) Uani 1 1 d . . . . .
N7 N 0.29137(17) 0.52299(17) 0.35455(14) 0.0588(6) Uani 1 1 d . . . . .
C22 C 0.26725(18) 0.07567(17) 0.45326(15) 0.0546(6) Uani 1 1 d . . . . .
C38 C 0.0498(2) 0.53153(18) 0.24522(17) 0.0595(7) Uani 1 1 d . . . . .
C28 C 0.34288(18) 0.21002(19) 0.41091(15) 0.0546(6) Uani 1 1 d . . . . .
C33 C 0.4075(2) 0.1714(2) 0.3882(2) 0.0702(9) Uani 1 1 d . . . . .
H33 H 0.396100 0.124543 0.364234 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3047(3) -0.0599(2) 0.5308(2) 0.0854(11) Uani 1 1 d . . . . .
H25 H 0.317995 -0.105698 0.555991 0.102 Uiso 1 1 calc R U . . .
F4 F 0.2238(3) 0.6826(2) 0.3957(2) 0.1578(16) Uani 1 1 d . . . . .
C16 C -0.0143(2) 0.1088(2) 0.33055(17) 0.0640(8) Uani 1 1 d . . . . .
C23 C 0.3419(2) 0.0686(2) 0.50362(17) 0.0685(8) Uani 1 1 d . . . . .
H23 H 0.380453 0.109577 0.511695 0.082 Uiso 1 1 calc R U . . .
C42 C 0.2949(2) 0.3695(2) 0.22063(19) 0.0696(8) Uani 1 1 d . . . . .
C24 C 0.3593(3) 0.0005(3) 0.5420(2) 0.0836(11) Uani 1 1 d . . . . .
H24 H 0.409284 -0.003484 0.575922 0.100 Uiso 1 1 calc R U . . .
C29 C 0.3607(2) 0.2799(2) 0.44495(19) 0.0666(8) Uani 1 1 d . . . . .
H29 H 0.318413 0.306618 0.460410 0.080 Uiso 1 1 calc R U . . .
C44 C 0.36766(19) 0.49907(19) 0.35131(16) 0.0588(7) Uani 1 1 d . . . . .
C30 C 0.4427(2) 0.3106(3) 0.4562(2) 0.0902(12) Uani 1 1 d . . . . .
H30 H 0.454746 0.358447 0.478175 0.108 Uiso 1 1 calc R U . . .
C10 C -0.0183(2) 0.2568(2) 0.27018(18) 0.0615(8) Uani 1 1 d . . . . .
F3 F 0.1804(3) 0.6773(3) 0.54222(18) 0.183(2) Uani 1 1 d . . . . .
C40 C 0.1418(2) 0.3913(2) 0.16324(16) 0.0635(7) Uani 1 1 d . . . . .
C32 C 0.4881(2) 0.2022(3) 0.4009(2) 0.0876(12) Uani 1 1 d . . . . .
H32 H 0.531045 0.175806 0.386106 0.105 Uiso 1 1 calc R U . . .
C31 C 0.5051(2) 0.2704(3) 0.4348(3) 0.0958(14) Uani 1 1 d . . . . .
H31 H 0.559949 0.290387 0.443790 0.115 Uiso 1 1 calc R U . . .
C3 C 0.2091(2) 0.1292(2) 0.31124(15) 0.0651(8) Uani 1 1 d . . . . .
H3A H 0.254457 0.141478 0.288156 0.078 Uiso 1 1 calc R U . . .
H3B H 0.203155 0.073040 0.311551 0.078 Uiso 1 1 calc R U . . .
F2 F 0.2794(3) 0.6243(3) 0.4933(3) 0.1818(19) Uani 1 1 d . . . . .
C11 C -0.0427(2) 0.3249(2) 0.2964(2) 0.0775(10) Uani 1 1 d . . . . .
H11 H -0.019966 0.338682 0.342225 0.093 Uiso 1 1 calc R U . . .
C2 C 0.1279(2) 0.1643(2) 0.27085(15) 0.0637(8) Uani 1 1 d . . . . .
H2A H 0.099919 0.127231 0.236169 0.076 Uiso 1 1 calc R U . . .
H2B H 0.140959 0.210350 0.246848 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2113(3) 0.0141(2) 0.4449(2) 0.0812(11) Uani 1 1 d . . . . .
H27 H 0.159504 0.018359 0.413048 0.097 Uiso 1 1 calc R U . . .
C8 C 0.1654(3) 0.2781(2) 0.53893(16) 0.0735(9) Uani 1 1 d . . . . .
H8 H 0.214748 0.306221 0.556404 0.088 Uiso 1 1 calc R U . . .
C41 C 0.2194(2) 0.3533(2) 0.17303(19) 0.0713(9) Uani 1 1 d . . . . .
H41 H 0.221145 0.311175 0.143803 0.086 Uiso 1 1 calc R U . . .
C26 C 0.2302(3) -0.0539(2) 0.4826(3) 0.0927(13) Uani 1 1 d . . . . .
H26 H 0.192213 -0.095394 0.475084 0.111 Uiso 1 1 calc R U . . .
C7 C 0.1574(2) 0.1972(3) 0.53938(16) 0.0740(10) Uani 1 1 d . . . . .
H7A H 0.200717 0.162243 0.557323 0.089 Uiso 1 1 calc R U . . .
F1 F 0.1388(3) 0.7466(3) 0.4481(3) 0.175(2) Uani 1 1 d . . . . .
C12 C -0.1022(3) 0.3739(3) 0.2537(3) 0.0971(14) Uani 1 1 d . . . . .
H12 H -0.119156 0.420015 0.271245 0.116 Uiso 1 1 calc R U . . .
C15 C -0.0530(3) 0.2374(3) 0.2015(2) 0.0820(11) Uani 1 1 d . . . . .
H15 H -0.037291 0.191258 0.183295 0.098 Uiso 1 1 calc R U . . .
C43 C 0.3733(3) 0.3236(3) 0.2190(3) 0.1099(18) Uani 1 1 d . . . . .
H43A H 0.358563 0.280070 0.188210 0.165 Uiso 1 1 calc R U . . .
H43B H 0.398278 0.305012 0.264845 0.165 Uiso 1 1 calc R U . . .
H43C H 0.413134 0.356217 0.203078 0.165 Uiso 1 1 calc R U . . .
C17 C -0.0898(3) 0.1240(3) 0.3510(3) 0.0975(13) Uani 1 1 d . . . . .
H17 H -0.104815 0.174813 0.359259 0.117 Uiso 1 1 calc R U . . .
C39 C 0.0715(3) 0.3723(3) 0.1019(2) 0.0867(12) Uani 1 1 d . . . . .
H39A H 0.059589 0.416909 0.072126 0.130 Uiso 1 1 calc R U . . .
H39B H 0.021504 0.358127 0.117595 0.130 Uiso 1 1 calc R U . . .
H39C H 0.088418 0.329522 0.076807 0.130 Uiso 1 1 calc R U . . .
F5 F 0.2715(3) 0.7527(3) 0.4866(4) 0.220(3) Uani 1 1 d . . . . .
C21 C 0.0056(3) 0.0332(2) 0.3174(2) 0.0873(12) Uani 1 1 d . . . . .
H21 H 0.054950 0.022669 0.302298 0.105 Uiso 1 1 calc R U . . .
C4 C 0.0855(3) 0.3099(3) 0.50732(19) 0.0783(10) Uani 1 1 d . . . . .
C14 C -0.1110(3) 0.2868(4) 0.1602(3) 0.1054(16) Uani 1 1 d . . . . .
H14 H -0.133579 0.273834 0.114060 0.127 Uiso 1 1 calc R U . . .
C13 C -0.1349(3) 0.3532(3) 0.1863(3) 0.1087(17) Uani 1 1 d . . . . .
H13 H -0.174249 0.385581 0.158062 0.130 Uiso 1 1 calc R U . . .
C37 C -0.0248(3) 0.6563(3) 0.2972(2) 0.0964(14) Uani 1 1 d . . . . .
H37A H -0.004580 0.635485 0.343544 0.116 Uiso 1 1 calc R U . . .
H37B H 0.020297 0.687502 0.286102 0.116 Uiso 1 1 calc R U . . .
C5 C 0.0302(3) 0.2474(3) 0.48879(19) 0.0791(11) Uani 1 1 d . . . . .
H5 H -0.026886 0.251448 0.466726 0.095 Uiso 1 1 calc R U . . .
C6 C 0.0736(3) 0.1771(3) 0.50849(19) 0.0799(10) Uani 1 1 d . . . . .
H6 H 0.051015 0.127094 0.502203 0.096 Uiso 1 1 calc R U . . .
C9 C 0.0614(4) 0.3950(3) 0.4982(3) 0.126(2) Uani 1 1 d . . . . .
H9A H 0.105200 0.422981 0.482792 0.190 Uiso 1 1 calc R U . . .
H9B H 0.054868 0.416008 0.541581 0.190 Uiso 1 1 calc R U . . .
H9C H 0.008921 0.399953 0.464262 0.190 Uiso 1 1 calc R U . . .
F6 F 0.1461(4) 0.6179(4) 0.4461(2) 0.221(3) Uani 1 1 d . . . . .
C19 C -0.1194(5) -0.0137(5) 0.3482(4) 0.139(3) Uani 1 1 d . . . . .
H19 H -0.153407 -0.054918 0.356013 0.166 Uiso 1 1 calc R U . . .
C45 C 0.5445(3) 0.4897(4) 0.3838(3) 0.1165(18) Uani 1 1 d . . . . .
H45A H 0.550949 0.439042 0.406028 0.140 Uiso 1 1 calc R U . . .
H45B H 0.532119 0.481504 0.334041 0.140 Uiso 1 1 calc R U . . .
C35 C -0.1429(6) 0.7415(5) 0.2292(4) 0.182(4) Uani 1 1 d . . . . .
H35A H -0.100293 0.768806 0.210794 0.218 Uiso 1 1 calc R U . . .
H35B H -0.163237 0.698927 0.197586 0.218 Uiso 1 1 calc R U . . .
C18 C -0.1424(4) 0.0620(5) 0.3590(3) 0.136(2) Uani 1 1 d . . . . .
H18 H -0.193407 0.071720 0.371707 0.163 Uiso 1 1 calc R U . . .
C36 C -0.0986(4) 0.7061(4) 0.2963(3) 0.124(2) Uani 1 1 d . . . . .
H36A H -0.080557 0.748121 0.329039 0.149 Uiso 1 1 calc R U . . .
H36B H -0.139944 0.675573 0.313586 0.149 Uiso 1 1 calc R U . . .
C20 C -0.0477(4) -0.0276(3) 0.3265(4) 0.134(3) Uani 1 1 d . . . . .
H20 H -0.033682 -0.078463 0.317380 0.161 Uiso 1 1 calc R U . . .
C46 C 0.6238(4) 0.5326(5) 0.4046(5) 0.165(3) Uani 1 1 d . . . . .
H46A H 0.614900 0.585528 0.387304 0.198 Uiso 1 1 calc R U . . .
H46B H 0.639520 0.535113 0.454818 0.198 Uiso 1 1 calc R U . . .
C47 C 0.6934(5) 0.4985(6) 0.3796(6) 0.198(4) Uani 1 1 d D U . . .
H47A H 0.737435 0.483536 0.419416 0.238 Uiso 1 1 calc R U . . .
H47B H 0.673086 0.451410 0.354250 0.238 Uiso 1 1 calc R U . . .
C48 C 0.7295(7) 0.5461(6) 0.3371(6) 0.226(4) Uani 1 1 d D U . . .
H48A H 0.720762 0.523323 0.291775 0.339 Uiso 1 1 calc R U . . .
H48B H 0.789227 0.551198 0.356519 0.339 Uiso 1 1 calc R U . . .
H48C H 0.703322 0.596572 0.333766 0.339 Uiso 1 1 calc R U . . .
C34 C -0.2090(6) 0.7913(6) 0.2255(5) 0.206(5) Uani 1 1 d . . . . .
H34A H -0.200448 0.836657 0.199486 0.308 Uiso 1 1 calc R U . . .
H34B H -0.212396 0.806570 0.271459 0.308 Uiso 1 1 calc R U . . .
H34C H -0.260789 0.766026 0.202947 0.308 Uiso 1 1 calc R U . . .
H7 H 0.292(2) 0.562(2) 0.381(2) 0.071(11) Uiso 1 1 d . . . . .
H2 H 0.113(2) 0.570(2) 0.3235(17) 0.052(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.2692(7) . ?
Ru1 P1 2.2684(7) . ?
Ru1 C1 1.953(3) . ?
Ru1 C8 2.236(3) . ?
Ru1 C7 2.216(3) . ?
Ru1 C4 2.263(3) . ?
Ru1 C5 2.238(3) . ?
Ru1 C6 2.234(3) . ?
Fe1 N5 1.895(3) . ?
Fe1 N4 1.906(2) . ?
Fe1 N1 1.938(3) . ?
Fe1 N2 1.885(3) . ?
Fe1 N7 1.890(3) . ?
P2 C22 1.833(3) . ?
P2 C28 1.821(3) . ?
P2 C3 1.863(3) . ?
P1 C16 1.821(3) . ?
P1 C10 1.827(3) . ?
P1 C2 1.834(3) . ?
S1 C38 1.746(3) . ?
S1 C37 1.796(4) . ?
S2 C44 1.745(3) . ?
S2 C45 1.805(5) . ?
P3 F4 1.617(4) . ?
P3 F3 1.529(4) . ?
P3 F2 1.527(3) . ?
P3 F1 1.553(4) . ?
P3 F5 1.546(4) . ?
P3 F6 1.530(4) . ?
N5 N6 1.374(4) . ?
N5 C42 1.334(4) . ?
N4 N3 1.368(4) . ?
N4 C40 1.341(4) . ?
N3 C38 1.324(4) . ?
N1 C1 1.150(4) . ?
N6 C44 1.318(4) . ?
N2 C38 1.326(4) . ?
N2 H2 0.74(3) . ?
N7 C44 1.315(4) . ?
N7 H7 0.84(4) . ?
C22 C23 1.387(4) . ?
C22 C27 1.377(5) . ?
C28 C33 1.396(4) . ?
C28 C29 1.375(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.376(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.347(6) . ?
C25 C26 1.363(6) . ?
C16 C17 1.394(6) . ?
C16 C21 1.378(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(5) . ?
C42 C41 1.392(5) . ?
C42 C43 1.500(5) . ?
C24 H24 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.397(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.366(7) . ?
C10 C11 1.372(5) . ?
C10 C15 1.388(5) . ?
C40 C41 1.389(5) . ?
C40 C39 1.500(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.347(7) . ?
C31 H31 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.501(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C26 1.383(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.397(6) . ?
C8 C4 1.412(5) . ?
C41 H41 0.9300 . ?
C26 H26 0.9300 . ?
C7 H7A 0.9300 . ?
C7 C6 1.398(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.387(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.393(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.391(6) . ?
C4 C5 1.394(6) . ?
C4 C9 1.511(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.345(8) . ?
C13 H13 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.465(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(6) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.382(10) . ?
C19 C20 1.347(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.456(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.489(9) . ?
C35 C34 1.358(9) . ?
C18 H18 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C20 H20 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.450(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.392(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
P1 Ru1 P2 84.33(3) . . ?
C1 Ru1 P2 90.12(8) . . ?
C1 Ru1 P1 86.60(8) . . ?
C1 Ru1 C8 102.05(14) . . ?
C1 Ru1 C7 136.50(14) . . ?
C1 Ru1 C4 93.76(13) . . ?
C1 Ru1 C5 119.55(14) . . ?
C1 Ru1 C6 154.60(14) . . ?
C8 Ru1 P2 112.03(10) . . ?
C8 Ru1 P1 161.17(10) . . ?
C8 Ru1 C4 36.58(14) . . ?
C8 Ru1 C5 60.42(15) . . ?
C7 Ru1 P2 95.49(10) . . ?
C7 Ru1 P1 136.84(12) . . ?
C7 Ru1 C8 36.55(15) . . ?
C7 Ru1 C4 61.01(15) . . ?
C7 Ru1 C5 60.58(14) . . ?
C7 Ru1 C6 36.62(15) . . ?
C4 Ru1 P2 148.37(11) . . ?
C4 Ru1 P1 127.21(12) . . ?
C5 Ru1 P2 149.99(12) . . ?
C5 Ru1 P1 100.76(11) . . ?
C5 Ru1 C4 36.08(16) . . ?
C6 Ru1 P2 113.35(12) . . ?
C6 Ru1 P1 104.55(12) . . ?
C6 Ru1 C8 61.18(16) . . ?
C6 Ru1 C4 61.23(16) . . ?
C6 Ru1 C5 36.66(15) . . ?
N5 Fe1 N4 91.97(11) . . ?
N5 Fe1 N1 100.22(11) . . ?
N4 Fe1 N1 100.79(11) . . ?
N2 Fe1 N5 153.52(12) . . ?
N2 Fe1 N4 79.76(12) . . ?
N2 Fe1 N1 106.01(12) . . ?
N2 Fe1 N7 96.03(12) . . ?
N7 Fe1 N5 79.40(12) . . ?
N7 Fe1 N4 151.76(12) . . ?
N7 Fe1 N1 107.17(11) . . ?
C22 P2 Ru1 114.86(10) . . ?
C22 P2 C3 103.61(15) . . ?
C28 P2 Ru1 119.26(10) . . ?
C28 P2 C22 101.28(14) . . ?
C28 P2 C3 105.25(15) . . ?
C3 P2 Ru1 110.93(10) . . ?
C16 P1 Ru1 115.71(11) . . ?
C16 P1 C10 100.44(15) . . ?
C16 P1 C2 108.72(17) . . ?
C10 P1 Ru1 119.41(12) . . ?
C10 P1 C2 102.09(16) . . ?
C2 P1 Ru1 109.21(10) . . ?
C38 S1 C37 102.78(19) . . ?
C44 S2 C45 103.6(2) . . ?
F3 P3 F4 170.7(3) . . ?
F3 P3 F1 90.2(2) . . ?
F3 P3 F5 102.9(4) . . ?
F3 P3 F6 87.7(3) . . ?
F2 P3 F4 87.9(2) . . ?
F2 P3 F3 94.4(3) . . ?
F2 P3 F1 175.2(3) . . ?
F2 P3 F5 92.0(3) . . ?
F2 P3 F6 89.4(4) . . ?
F1 P3 F4 87.6(2) . . ?
F5 P3 F4 86.0(3) . . ?
F5 P3 F1 85.9(3) . . ?
F6 P3 F4 83.3(2) . . ?
F6 P3 F1 91.8(3) . . ?
F6 P3 F5 169.1(4) . . ?
N6 N5 Fe1 117.5(2) . . ?
C42 N5 Fe1 124.6(2) . . ?
C42 N5 N6 116.7(3) . . ?
N3 N4 Fe1 117.1(2) . . ?
C40 N4 Fe1 125.8(2) . . ?
C40 N4 N3 116.5(3) . . ?
C38 N3 N4 108.6(2) . . ?
C1 N1 Fe1 175.9(2) . . ?
C44 N6 N5 108.2(3) . . ?
Fe1 N2 H2 130(3) . . ?
C38 N2 Fe1 113.2(2) . . ?
C38 N2 H2 116(3) . . ?
N1 C1 Ru1 176.5(2) . . ?
Fe1 N7 H7 133(3) . . ?
C44 N7 Fe1 113.6(2) . . ?
C44 N7 H7 113(3) . . ?
C23 C22 P2 122.4(3) . . ?
C27 C22 P2 120.0(2) . . ?
C27 C22 C23 117.5(3) . . ?
N3 C38 S1 113.4(2) . . ?
N3 C38 N2 120.1(3) . . ?
N2 C38 S1 126.5(3) . . ?
C33 C28 P2 120.6(3) . . ?
C29 C28 P2 120.2(2) . . ?
C29 C28 C33 118.9(3) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.3(4) . . ?
C32 C33 H33 119.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C17 C16 P1 117.5(3) . . ?
C21 C16 P1 123.2(3) . . ?
C21 C16 C17 119.3(4) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
N5 C42 C41 120.4(3) . . ?
N5 C42 C43 119.8(3) . . ?
C41 C42 C43 119.8(3) . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
N6 C44 S2 120.0(2) . . ?
N7 C44 S2 119.5(3) . . ?
N7 C44 N6 120.4(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C11 C10 P1 120.1(3) . . ?
C11 C10 C15 119.1(3) . . ?
C15 C10 P1 120.7(3) . . ?
N4 C40 C41 120.0(3) . . ?
N4 C40 C39 119.6(3) . . ?
C41 C40 C39 120.4(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
P2 C3 H3A 109.0 . . ?
P2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 P2 113.0(2) . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
P1 C2 H2A 109.1 . . ?
P1 C2 H2B 109.1 . . ?
C3 C2 P1 112.5(2) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C22 C27 H27 119.2 . . ?
C22 C27 C26 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
Ru1 C8 H8 122.1 . . ?
C7 C8 Ru1 70.94(18) . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C4 108.1(4) . . ?
C4 C8 Ru1 72.7(2) . . ?
C4 C8 H8 125.9 . . ?
C42 C41 H41 115.6 . . ?
C40 C41 C42 128.8(3) . . ?
C40 C41 H41 115.6 . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
Ru1 C7 H7A 121.3 . . ?
C8 C7 Ru1 72.51(19) . . ?
C8 C7 H7A 125.5 . . ?
C8 C7 C6 109.0(4) . . ?
C6 C7 Ru1 72.36(19) . . ?
C6 C7 H7A 125.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.3 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.4 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C21 H21 119.9 . . ?
C16 C21 C20 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C8 C4 Ru1 70.71(19) . . ?
C8 C4 C9 127.7(5) . . ?
C5 C4 Ru1 71.0(2) . . ?
C5 C4 C8 106.7(4) . . ?
C5 C4 C9 125.5(4) . . ?
C9 C4 Ru1 125.8(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
S1 C37 H37A 109.1 . . ?
S1 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C36 C37 S1 112.5(4) . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
Ru1 C5 H5 122.1 . . ?
C4 C5 Ru1 72.9(2) . . ?
C4 C5 H5 125.1 . . ?
C4 C5 C6 109.7(4) . . ?
C6 C5 Ru1 71.5(2) . . ?
C6 C5 H5 125.1 . . ?
Ru1 C6 H6 122.1 . . ?
C7 C6 Ru1 71.0(2) . . ?
C7 C6 C5 106.5(4) . . ?
C7 C6 H6 126.8 . . ?
C5 C6 Ru1 71.9(2) . . ?
C5 C6 H6 126.8 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
S2 C45 H45A 109.1 . . ?
S2 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 S2 112.4(5) . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H35A C35 H35B 106.7 . . ?
C36 C35 H35A 107.0 . . ?
C36 C35 H35B 107.0 . . ?
C34 C35 H35A 107.0 . . ?
C34 C35 H35B 107.0 . . ?
C34 C35 C36 121.3(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C37 C36 C35 118.4(5) . . ?
C37 C36 H36A 107.7 . . ?
C37 C36 H36B 107.7 . . ?
C35 C36 H36A 107.7 . . ?
C35 C36 H36B 107.7 . . ?
H36A C36 H36B 107.1 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 C45 113.7(8) . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C46 C47 H47A 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.4 . . ?
C48 C47 C46 115.6(9) . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P2 C22 C23 -108.1(3) . . . . ?
Ru1 P2 C22 C27 68.3(3) . . . . ?
Ru1 P2 C28 C33 -173.6(2) . . . . ?
Ru1 P2 C28 C29 11.7(3) . . . . ?
Ru1 P2 C3 C2 9.6(3) . . . . ?
Ru1 P1 C16 C17 76.4(3) . . . . ?
Ru1 P1 C16 C21 -101.0(3) . . . . ?
Ru1 P1 C10 C11 -15.7(3) . . . . ?
Ru1 P1 C10 C15 166.9(3) . . . . ?
Ru1 P1 C2 C3 35.8(3) . . . . ?
Ru1 C8 C7 C6 -63.6(2) . . . . ?
Ru1 C8 C4 C5 62.3(2) . . . . ?
Ru1 C8 C4 C9 -120.8(4) . . . . ?
Ru1 C7 C6 C5 -63.6(2) . . . . ?
Ru1 C4 C5 C6 62.4(3) . . . . ?
Ru1 C5 C6 C7 63.0(2) . . . . ?
Fe1 N5 N6 C44 -7.1(3) . . . . ?
Fe1 N5 C42 C41 22.1(5) . . . . ?
Fe1 N5 C42 C43 -158.6(4) . . . . ?
Fe1 N4 N3 C38 5.5(3) . . . . ?
Fe1 N4 C40 C41 -11.1(5) . . . . ?
Fe1 N4 C40 C39 169.2(3) . . . . ?
Fe1 N2 C38 S1 167.82(19) . . . . ?
Fe1 N2 C38 N3 -10.7(4) . . . . ?
Fe1 N7 C44 S2 -175.20(16) . . . . ?
Fe1 N7 C44 N6 7.4(4) . . . . ?
P2 C22 C23 C24 178.3(3) . . . . ?
P2 C22 C27 C26 -179.7(4) . . . . ?
P2 C28 C33 C32 -173.5(3) . . . . ?
P2 C28 C29 C30 174.7(3) . . . . ?
P2 C3 C2 P1 -28.5(4) . . . . ?
P1 C16 C17 C18 -176.1(4) . . . . ?
P1 C16 C21 C20 175.3(4) . . . . ?
P1 C10 C11 C12 -177.4(3) . . . . ?
P1 C10 C15 C14 177.9(3) . . . . ?
S1 C37 C36 C35 -56.0(9) . . . . ?
S2 C45 C46 C47 -172.8(6) . . . . ?
N5 Fe1 N2 C38 83.5(3) . . . . ?
N5 Fe1 N7 C44 -8.4(2) . . . . ?
N5 N6 C44 S2 -177.8(2) . . . . ?
N5 N6 C44 N7 -0.4(4) . . . . ?
N5 C42 C41 C40 3.2(7) . . . . ?
N4 Fe1 N5 N6 161.7(2) . . . . ?
N4 Fe1 N5 C42 -30.9(3) . . . . ?
N4 Fe1 N2 C38 10.0(2) . . . . ?
N4 Fe1 N7 C44 -82.4(3) . . . . ?
N4 N3 C38 S1 -175.3(2) . . . . ?
N4 N3 C38 N2 3.4(4) . . . . ?
N4 C40 C41 C42 -9.0(6) . . . . ?
N3 N4 C40 C41 177.9(3) . . . . ?
N3 N4 C40 C39 -1.8(5) . . . . ?
N1 Fe1 N5 N6 -97.0(2) . . . . ?
N1 Fe1 N5 C42 70.4(3) . . . . ?
N1 Fe1 N2 C38 -88.4(3) . . . . ?
N1 Fe1 N7 C44 89.2(2) . . . . ?
N6 N5 C42 C41 -170.3(3) . . . . ?
N6 N5 C42 C43 8.9(5) . . . . ?
N2 Fe1 N5 N6 90.9(3) . . . . ?
N2 Fe1 N5 C42 -101.6(4) . . . . ?
N2 Fe1 N7 C44 -162.0(2) . . . . ?
N7 Fe1 N5 N6 8.7(2) . . . . ?
N7 Fe1 N5 C42 176.2(3) . . . . ?
N7 Fe1 N2 C38 161.8(2) . . . . ?
C22 P2 C28 C33 59.3(3) . . . . ?
C22 P2 C28 C29 -115.4(3) . . . . ?
C22 P2 C3 C2 133.4(3) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C22 C27 C26 C25 2.0(7) . . . . ?
C38 S1 C37 C36 176.9(4) . . . . ?
C28 P2 C22 C23 21.8(3) . . . . ?
C28 P2 C22 C27 -161.8(3) . . . . ?
C28 P2 C3 C2 -120.7(3) . . . . ?
C28 C33 C32 C31 -0.8(6) . . . . ?
C28 C29 C30 C31 -1.5(6) . . . . ?
C33 C28 C29 C30 -0.2(5) . . . . ?
C33 C32 C31 C30 -0.9(7) . . . . ?
C16 P1 C10 C11 111.9(3) . . . . ?
C16 P1 C10 C15 -65.5(3) . . . . ?
C16 P1 C2 C3 -91.3(3) . . . . ?
C16 C17 C18 C19 1.4(9) . . . . ?
C16 C21 C20 C19 0.0(9) . . . . ?
C23 C22 C27 C26 -3.1(6) . . . . ?
C42 N5 N6 C44 -175.5(3) . . . . ?
C24 C25 C26 C27 0.6(7) . . . . ?
C29 C28 C33 C32 1.3(5) . . . . ?
C29 C30 C31 C32 2.1(7) . . . . ?
C44 S2 C45 C46 159.3(5) . . . . ?
C10 P1 C16 C17 -53.6(3) . . . . ?
C10 P1 C16 C21 129.0(3) . . . . ?
C10 P1 C2 C3 163.2(3) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C10 C15 C14 C13 -0.8(7) . . . . ?
C40 N4 N3 C38 177.4(3) . . . . ?
C3 P2 C22 C23 130.7(3) . . . . ?
C3 P2 C22 C27 -52.9(3) . . . . ?
C3 P2 C28 C33 -48.3(3) . . . . ?
C3 P2 C28 C29 137.0(3) . . . . ?
C11 C10 C15 C14 0.5(6) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C2 P1 C16 C17 -160.3(3) . . . . ?
C2 P1 C16 C21 22.3(4) . . . . ?
C2 P1 C10 C11 -136.2(3) . . . . ?
C2 P1 C10 C15 46.4(3) . . . . ?
C27 C22 C23 C24 1.9(5) . . . . ?
C8 C7 C6 Ru1 63.7(2) . . . . ?
C8 C7 C6 C5 0.2(4) . . . . ?
C8 C4 C5 Ru1 -62.1(2) . . . . ?
C8 C4 C5 C6 0.3(4) . . . . ?
C26 C25 C24 C23 -1.8(7) . . . . ?
C7 C8 C4 Ru1 -62.5(2) . . . . ?
C7 C8 C4 C5 -0.2(4) . . . . ?
C7 C8 C4 C9 176.7(4) . . . . ?
C15 C10 C11 C12 0.0(6) . . . . ?
C15 C14 C13 C12 0.5(8) . . . . ?
C43 C42 C41 C40 -176.1(5) . . . . ?
C17 C16 C21 C20 -2.0(7) . . . . ?
C39 C40 C41 C42 170.7(4) . . . . ?
C21 C16 C17 C18 1.3(7) . . . . ?
C4 C8 C7 Ru1 63.7(2) . . . . ?
C4 C8 C7 C6 0.0(4) . . . . ?
C4 C5 C6 Ru1 -63.3(3) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C37 S1 C38 N3 -164.9(3) . . . . ?
C37 S1 C38 N2 16.5(4) . . . . ?
C9 C4 C5 Ru1 120.9(4) . . . . ?
C9 C4 C5 C6 -176.6(4) . . . . ?
C45 S2 C44 N6 -2.9(4) . . . . ?
C45 S2 C44 N7 179.7(3) . . . . ?
C45 C46 C47 C48 120.2(10) . . . . ?
C18 C19 C20 C21 2.7(11) . . . . ?
C20 C19 C18 C17 -3.4(11) . . . . ?
C34 C35 C36 C37 -176.6(9) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.614
####################################################################### 
# 
# 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_cprucn-feln4-pf6
_database_code_depnum_ccdc_archive 'CCDC 2202513'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H44 Fe N7 P2 Ru S2, F6 P'
_chemical_formula_sum            'C41 H44 F6 Fe N7 P3 Ru S2'
_chemical_formula_weight         1062.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe Ru S C H O N P F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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                   16.5744(4)
_cell_length_b                   19.3582(4)
_cell_length_c                   16.0088(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.576(2)
_cell_angle_gamma                90
_cell_volume                     4992.92(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.8450
_cell_measurement_theta_min      1.8600
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60486
_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 black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.679
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    9.00    --  -28.00  45.00   0.00  360
  2  ω   -118.00  62.00   0.50    9.00    --  -28.00  45.00  90.00  360
  3  ω   -118.00  62.00   0.50    9.00    --  -28.00  45.00 180.00  360
  4  ω   -118.00  62.00   0.50    9.00    --  -28.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0210158000
_diffrn_orient_matrix_UB_12      -0.0312776000
_diffrn_orient_matrix_UB_13      0.0142872000
_diffrn_orient_matrix_UB_21      0.0386791000
_diffrn_orient_matrix_UB_22      0.0170968000
_diffrn_orient_matrix_UB_23      0.0046999000
_diffrn_orient_matrix_UB_31      -0.0002675000
_diffrn_orient_matrix_UB_32      0.0085099000
_diffrn_orient_matrix_UB_33      0.0430130000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7275
_reflns_number_total             8512
_reflns_odcompleteness_completeness 96.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.94
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.046
_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)+(0.0505P)²+4.0778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N2(H2), C10(H10), C32(H32), C7(H7A), C31(H31), C28(H28), C14(H14),
 C37(H37), C29(H29), C6(H6), C18(H18), C30(H30), C5(H5), C11(H11), C22(H22),
 C12(H12), C23(H23), C20(H20), C8(H8), C26(H26), C4(H4), C24(H24), C13(H13),
 C19(H19), C16(H16), C17(H17), C25(H25)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C33(H33A,H33B,H33C), C41(H41A,H41B,
 H41C)
;
_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 0.25355(2) 0.42219(2) 0.82246(2) 0.04229(9) Uani 1 1 d . . . . .
Fe1 Fe 0.48136(3) 0.48773(3) 0.67640(3) 0.04886(13) Uani 1 1 d . . . . .
P2 P 0.16751(5) 0.45064(4) 0.69490(5) 0.04364(18) Uani 1 1 d . . . . .
P1 P 0.24590(5) 0.53805(4) 0.84779(5) 0.0478(2) Uani 1 1 d . . . . .
P3 P 0.24081(6) 0.11092(6) 0.70070(6) 0.0612(2) Uani 1 1 d . . . . .
S2 S 0.68802(6) 0.33962(5) 0.73669(7) 0.0670(3) Uani 1 1 d . . . . .
S1 S 0.43991(11) 0.70766(7) 0.71570(10) 0.1116(5) Uani 1 1 d . . . . .
F6 F 0.31413(16) 0.07752(14) 0.66365(16) 0.0878(7) Uani 1 1 d . . . . .
N5 N 0.48989(16) 0.41569(14) 0.59805(17) 0.0505(6) Uani 1 1 d . . . . .
N7 N 0.58571(16) 0.45090(15) 0.73042(18) 0.0549(7) Uani 1 1 d . . . . .
H7 H 0.619110 0.470482 0.773105 0.066 Uiso 1 1 calc R U . . .
N6 N 0.55217(17) 0.36856(15) 0.62428(18) 0.0538(7) Uani 1 1 d . . . . .
N1 N 0.40235(17) 0.45299(16) 0.74013(18) 0.0547(7) Uani 1 1 d . . . . .
N4 N 0.40709(18) 0.53960(16) 0.59061(19) 0.0585(7) Uani 1 1 d . . . . .
F2 F 0.17765(18) 0.0707(2) 0.6290(2) 0.1301(13) Uani 1 1 d . . . . .
F1 F 0.3067(2) 0.14748(18) 0.77463(18) 0.1188(11) Uani 1 1 d . . . . .
F3 F 0.2466(2) 0.04659(17) 0.7635(2) 0.1174(10) Uani 1 1 d . . . . .
N2 N 0.50534(19) 0.57774(15) 0.7212(2) 0.0626(8) Uani 1 1 d . . . . .
H2 H 0.547461 0.587952 0.762074 0.075 Uiso 1 1 calc R U . . .
F5 F 0.16887(19) 0.1418(2) 0.73804(17) 0.1221(12) Uani 1 1 d . . . . .
N3 N 0.3932(2) 0.60600(19) 0.6110(2) 0.0719(9) Uani 1 1 d . . . . .
C40 C 0.60259(19) 0.39221(17) 0.6965(2) 0.0500(8) Uani 1 1 d . . . . .
C1 C 0.3471(2) 0.44287(16) 0.77117(19) 0.0451(7) Uani 1 1 d . . . . .
C9 C 0.1580(2) 0.56963(18) 0.8886(2) 0.0537(8) Uani 1 1 d . . . . .
F4 F 0.2387(3) 0.17267(18) 0.6395(2) 0.1575(17) Uani 1 1 d . . . . .
C2 C 0.2356(2) 0.58139(17) 0.7433(2) 0.0578(9) Uani 1 1 d . . . . .
H2A H 0.220851 0.629481 0.747975 0.069 Uiso 1 1 calc R U . . .
H2B H 0.288167 0.579728 0.726548 0.069 Uiso 1 1 calc R U . . .
C21 C 0.0582(2) 0.42921(19) 0.6882(2) 0.0534(8) Uani 1 1 d . . . . .
C36 C 0.3593(2) 0.5142(2) 0.5161(2) 0.0636(10) Uani 1 1 d . . . . .
C27 C 0.1826(2) 0.41079(17) 0.5962(2) 0.0504(8) Uani 1 1 d . . . . .
C10 C 0.1450(2) 0.5418(2) 0.9641(3) 0.0672(10) Uani 1 1 d . . . . .
H10 H 0.181653 0.508820 0.993511 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1688(2) 0.54557(18) 0.6754(2) 0.0579(9) Uani 1 1 d . . . . .
H3A H 0.178940 0.553935 0.619013 0.069 Uiso 1 1 calc R U . . .
H3B H 0.114977 0.564905 0.676207 0.069 Uiso 1 1 calc R U . . .
C32 C 0.2274(2) 0.35054(19) 0.5996(2) 0.0597(9) Uani 1 1 d . . . . .
H32 H 0.254964 0.332910 0.652720 0.072 Uiso 1 1 calc R U . . .
C7 C 0.2001(3) 0.3183(2) 0.8311(3) 0.0840(14) Uani 1 1 d . . . . .
H7A H 0.163652 0.298315 0.784222 0.101 Uiso 1 1 calc R U . . .
C31 C 0.2321(3) 0.3156(2) 0.5249(3) 0.0778(12) Uani 1 1 d . . . . .
H31 H 0.261660 0.274470 0.528166 0.093 Uiso 1 1 calc R U . . .
C15 C 0.3304(2) 0.5829(2) 0.9223(2) 0.0615(9) Uani 1 1 d . . . . .
C28 C 0.1421(3) 0.4367(2) 0.5158(2) 0.0676(10) Uani 1 1 d . . . . .
H28 H 0.110973 0.477059 0.512130 0.081 Uiso 1 1 calc R U . . .
C38 C 0.4349(2) 0.4018(2) 0.5225(2) 0.0574(9) Uani 1 1 d . . . . .
C14 C 0.1029(3) 0.6193(2) 0.8473(3) 0.0757(11) Uani 1 1 d . . . . .
H14 H 0.111468 0.640310 0.797800 0.091 Uiso 1 1 calc R U . . .
C37 C 0.3739(2) 0.4493(2) 0.4883(2) 0.0625(9) Uani 1 1 d . . . . .
H37 H 0.336631 0.434965 0.438372 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1484(3) 0.4026(2) 0.4419(2) 0.0834(13) Uani 1 1 d . . . . .
H29 H 0.122351 0.420624 0.388548 0.100 Uiso 1 1 calc R U . . .
C6 C 0.2845(3) 0.3113(2) 0.8514(3) 0.0784(12) Uani 1 1 d . . . . .
H6 H 0.315337 0.285813 0.820656 0.094 Uiso 1 1 calc R U . . .
C18 C 0.4473(3) 0.6511(3) 1.0460(4) 0.111(2) Uani 1 1 d . . . . .
H18 H 0.486744 0.674262 1.087370 0.133 Uiso 1 1 calc R U . . .
C34 C 0.4494(3) 0.6230(2) 0.6822(3) 0.0703(11) Uani 1 1 d . . . . .
C30 C 0.1928(3) 0.3421(2) 0.4463(3) 0.0843(13) Uani 1 1 d . . . . .
H30 H 0.196254 0.319242 0.396195 0.101 Uiso 1 1 calc R U . . .
C5 C 0.3166(3) 0.3489(2) 0.9261(3) 0.0782(12) Uani 1 1 d . . . . .
H5 H 0.372441 0.353019 0.953649 0.094 Uiso 1 1 calc R U . . .
C11 C 0.0781(3) 0.5625(3) 0.9966(3) 0.0872(14) Uani 1 1 d . . . . .
H11 H 0.070885 0.544173 1.048074 0.105 Uiso 1 1 calc R U . . .
C35 C 0.2919(3) 0.5594(3) 0.4644(3) 0.0852(14) Uani 1 1 d . . . . .
H35A H 0.255479 0.573919 0.499646 0.128 Uiso 1 1 calc R U . . .
H35B H 0.260835 0.533966 0.415940 0.128 Uiso 1 1 calc R U . . .
H35C H 0.316343 0.599304 0.444473 0.128 Uiso 1 1 calc R U . . .
C22 C 0.0110(2) 0.4676(2) 0.7311(3) 0.0778(12) Uani 1 1 d . . . . .
H22 H 0.033322 0.507023 0.760836 0.093 Uiso 1 1 calc R U . . .
C12 C 0.0229(3) 0.6099(3) 0.9524(4) 0.0940(16) Uani 1 1 d . . . . .
H12 H -0.023038 0.622670 0.972886 0.113 Uiso 1 1 calc R U . . .
C23 C -0.0698(3) 0.4481(3) 0.7305(4) 0.0956(15) Uani 1 1 d . . . . .
H23 H -0.101207 0.475014 0.759127 0.115 Uiso 1 1 calc R U . . .
C20 C 0.3883(3) 0.5455(3) 0.9804(3) 0.0763(11) Uani 1 1 d . . . . .
H20 H 0.388004 0.497551 0.977797 0.092 Uiso 1 1 calc R U . . .
C39 C 0.4414(3) 0.3352(2) 0.4773(3) 0.0750(11) Uani 1 1 d . . . . .
H39A H 0.399922 0.333891 0.424227 0.113 Uiso 1 1 calc R U . . .
H39B H 0.432905 0.297300 0.513050 0.113 Uiso 1 1 calc R U . . .
H39C H 0.495474 0.331537 0.465723 0.113 Uiso 1 1 calc R U . . .
C8 C 0.1779(3) 0.3607(3) 0.8933(3) 0.0848(14) Uani 1 1 d . . . . .
H8 H 0.124635 0.374314 0.895329 0.102 Uiso 1 1 calc R U . . .
C26 C 0.0242(3) 0.3690(3) 0.6477(3) 0.0954(15) Uani 1 1 d . . . . .
H26 H 0.055502 0.340964 0.620260 0.115 Uiso 1 1 calc R U . . .
C4 C 0.2519(3) 0.3784(2) 0.9514(2) 0.0792(13) Uani 1 1 d . . . . .
H4 H 0.256200 0.406052 0.999773 0.095 Uiso 1 1 calc R U . . .
C24 C -0.1035(3) 0.3903(3) 0.6888(4) 0.0975(16) Uani 1 1 d . . . . .
H24 H -0.157897 0.377990 0.687987 0.117 Uiso 1 1 calc R U . . .
C13 C 0.0348(3) 0.6382(3) 0.8792(4) 0.0917(15) Uani 1 1 d . . . . .
H13 H -0.002849 0.670526 0.849831 0.110 Uiso 1 1 calc R U . . .
C19 C 0.4479(3) 0.5798(3) 1.0440(3) 0.0985(17) Uani 1 1 d . . . . .
H19 H 0.487024 0.554930 1.083826 0.118 Uiso 1 1 calc R U . . .
C16 C 0.3326(3) 0.6543(2) 0.9271(3) 0.0925(14) Uani 1 1 d . . . . .
H16 H 0.294104 0.679975 0.887492 0.111 Uiso 1 1 calc R U . . .
C17 C 0.3901(4) 0.6878(3) 0.9888(4) 0.117(2) Uani 1 1 d . . . . .
H17 H 0.389972 0.735828 0.991618 0.140 Uiso 1 1 calc R U . . .
C25 C -0.0571(3) 0.3507(3) 0.6481(4) 0.119(2) Uani 1 1 d . . . . .
H25 H -0.079893 0.310652 0.620029 0.143 Uiso 1 1 calc R U . . .
C33 C 0.5216(5) 0.7138(3) 0.8101(4) 0.147(3) Uani 1 1 d . . . . .
H33A H 0.573874 0.705723 0.795671 0.221 Uiso 1 1 calc R U . . .
H33B H 0.513486 0.679892 0.851139 0.221 Uiso 1 1 calc R U . . .
H33C H 0.521634 0.759111 0.834527 0.221 Uiso 1 1 calc R U . . .
C41 C 0.7369(3) 0.3822(3) 0.8353(3) 0.0892(14) Uani 1 1 d . . . . .
H41A H 0.752362 0.428260 0.822989 0.134 Uiso 1 1 calc R U . . .
H41B H 0.785520 0.356973 0.863374 0.134 Uiso 1 1 calc R U . . .
H41C H 0.698848 0.384294 0.872132 0.134 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.2671(8) . ?
Ru1 P1 2.2879(9) . ?
Ru1 C1 1.958(3) . ?
Ru1 C7 2.216(4) . ?
Ru1 C6 2.230(4) . ?
Ru1 C5 2.246(4) . ?
Ru1 C8 2.222(4) . ?
Ru1 C4 2.237(3) . ?
Fe1 N5 1.903(3) . ?
Fe1 N7 1.883(3) . ?
Fe1 N1 1.958(3) . ?
Fe1 N4 1.902(3) . ?
Fe1 N2 1.891(3) . ?
P2 C21 1.837(3) . ?
P2 C27 1.827(3) . ?
P2 C3 1.865(3) . ?
P1 C9 1.836(3) . ?
P1 C2 1.844(3) . ?
P1 C15 1.831(4) . ?
P3 F6 1.608(2) . ?
P3 F2 1.567(3) . ?
P3 F1 1.577(3) . ?
P3 F3 1.589(3) . ?
P3 F5 1.572(3) . ?
P3 F4 1.541(3) . ?
S2 C40 1.740(3) . ?
S2 C41 1.797(5) . ?
S1 C34 1.743(4) . ?
S1 C33 1.782(7) . ?
N5 N6 1.368(4) . ?
N5 C38 1.359(4) . ?
N7 H7 0.8600 . ?
N7 C40 1.317(4) . ?
N6 C40 1.338(4) . ?
N1 C1 1.157(4) . ?
N4 N3 1.359(5) . ?
N4 C36 1.359(5) . ?
N2 H2 0.8600 . ?
N2 C34 1.322(5) . ?
N3 C34 1.333(6) . ?
C9 C10 1.385(5) . ?
C9 C14 1.383(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.524(5) . ?
C21 C22 1.374(5) . ?
C21 C26 1.387(6) . ?
C36 C37 1.374(6) . ?
C36 C35 1.505(5) . ?
C27 C32 1.377(5) . ?
C27 C28 1.397(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C31 1.393(5) . ?
C7 H7A 0.9300 . ?
C7 C6 1.367(6) . ?
C7 C8 1.404(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.373(6) . ?
C15 C20 1.375(6) . ?
C15 C16 1.385(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(5) . ?
C38 C37 1.382(5) . ?
C38 C39 1.495(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.394(6) . ?
C37 H37 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.376(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.393(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(8) . ?
C18 C17 1.355(8) . ?
C30 H30 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.359(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.348(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.353(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.407(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C4 1.397(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.395(6) . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.356(8) . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.365(7) . ?
C17 H17 0.9300 . ?
C25 H25 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

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
P2 Ru1 P1 82.66(3) . . ?
C1 Ru1 P2 88.00(9) . . ?
C1 Ru1 P1 87.49(10) . . ?
C1 Ru1 C7 125.40(18) . . ?
C1 Ru1 C6 96.76(15) . . ?
C1 Ru1 C5 99.31(15) . . ?
C1 Ru1 C8 156.93(15) . . ?
C1 Ru1 C4 130.28(17) . . ?
C7 Ru1 P2 95.78(12) . . ?
C7 Ru1 P1 147.08(16) . . ?
C7 Ru1 C6 35.80(17) . . ?
C7 Ru1 C5 60.25(16) . . ?
C7 Ru1 C8 36.89(18) . . ?
C7 Ru1 C4 60.45(16) . . ?
C6 Ru1 P2 119.11(14) . . ?
C6 Ru1 P1 157.85(13) . . ?
C6 Ru1 C5 36.27(16) . . ?
C6 Ru1 C4 59.72(16) . . ?
C5 Ru1 P2 154.70(13) . . ?
C5 Ru1 P1 121.60(13) . . ?
C8 Ru1 P2 106.19(14) . . ?
C8 Ru1 P1 111.92(14) . . ?
C8 Ru1 C6 60.55(17) . . ?
C8 Ru1 C5 60.36(17) . . ?
C8 Ru1 C4 36.50(17) . . ?
C4 Ru1 P2 141.42(14) . . ?
C4 Ru1 P1 101.22(12) . . ?
C4 Ru1 C5 35.28(16) . . ?
N5 Fe1 N1 104.72(12) . . ?
N7 Fe1 N5 79.80(12) . . ?
N7 Fe1 N1 106.57(12) . . ?
N7 Fe1 N4 154.26(12) . . ?
N7 Fe1 N2 94.94(13) . . ?
N4 Fe1 N5 92.67(13) . . ?
N4 Fe1 N1 99.14(12) . . ?
N2 Fe1 N5 152.14(12) . . ?
N2 Fe1 N1 103.01(13) . . ?
N2 Fe1 N4 80.23(14) . . ?
C21 P2 Ru1 113.64(11) . . ?
C21 P2 C3 105.21(17) . . ?
C27 P2 Ru1 119.44(12) . . ?
C27 P2 C21 100.80(16) . . ?
C27 P2 C3 105.19(15) . . ?
C3 P2 Ru1 111.14(11) . . ?
C9 P1 Ru1 118.11(11) . . ?
C9 P1 C2 105.05(17) . . ?
C2 P1 Ru1 106.41(11) . . ?
C15 P1 Ru1 120.95(14) . . ?
C15 P1 C9 99.20(16) . . ?
C15 P1 C2 105.60(17) . . ?
F2 P3 F6 87.86(16) . . ?
F2 P3 F1 176.8(2) . . ?
F2 P3 F3 90.3(2) . . ?
F2 P3 F5 91.81(17) . . ?
F1 P3 F6 90.40(16) . . ?
F1 P3 F3 87.1(2) . . ?
F3 P3 F6 88.84(16) . . ?
F5 P3 F6 178.56(19) . . ?
F5 P3 F1 89.87(17) . . ?
F5 P3 F3 89.75(19) . . ?
F4 P3 F6 89.04(18) . . ?
F4 P3 F2 90.5(2) . . ?
F4 P3 F1 92.1(2) . . ?
F4 P3 F3 177.7(2) . . ?
F4 P3 F5 92.4(2) . . ?
C40 S2 C41 102.5(2) . . ?
C34 S1 C33 102.6(2) . . ?
N6 N5 Fe1 117.0(2) . . ?
C38 N5 Fe1 126.4(2) . . ?
C38 N5 N6 116.2(3) . . ?
Fe1 N7 H7 123.3 . . ?
C40 N7 Fe1 113.5(2) . . ?
C40 N7 H7 123.3 . . ?
C40 N6 N5 108.1(3) . . ?
C1 N1 Fe1 167.4(3) . . ?
N3 N4 Fe1 116.3(3) . . ?
N3 N4 C36 117.1(3) . . ?
C36 N4 Fe1 126.0(3) . . ?
Fe1 N2 H2 124.1 . . ?
C34 N2 Fe1 111.7(3) . . ?
C34 N2 H2 124.1 . . ?
C34 N3 N4 108.4(3) . . ?
N7 C40 S2 125.8(3) . . ?
N7 C40 N6 120.1(3) . . ?
N6 C40 S2 114.1(3) . . ?
N1 C1 Ru1 177.9(3) . . ?
C10 C9 P1 118.7(3) . . ?
C14 C9 P1 123.4(3) . . ?
C14 C9 C10 117.9(4) . . ?
P1 C2 H2A 109.7 . . ?
P1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 P1 109.7(2) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C22 C21 P2 121.2(3) . . ?
C22 C21 C26 118.1(4) . . ?
C26 C21 P2 120.3(3) . . ?
N4 C36 C37 120.3(3) . . ?
N4 C36 C35 118.5(4) . . ?
C37 C36 C35 121.2(4) . . ?
C32 C27 P2 120.3(3) . . ?
C32 C27 C28 118.6(3) . . ?
C28 C27 P2 120.7(3) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
P2 C3 H3A 109.4 . . ?
P2 C3 H3B 109.4 . . ?
C2 C3 P2 111.3(2) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C27 C32 H32 119.5 . . ?
C27 C32 C31 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
Ru1 C7 H7A 121.3 . . ?
C6 C7 Ru1 72.7(2) . . ?
C6 C7 H7A 125.9 . . ?
C6 C7 C8 108.2(4) . . ?
C8 C7 Ru1 71.8(2) . . ?
C8 C7 H7A 125.9 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.1 . . ?
C20 C15 P1 119.8(3) . . ?
C20 C15 C16 118.8(4) . . ?
C16 C15 P1 121.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
N5 C38 C37 119.8(4) . . ?
N5 C38 C39 119.5(3) . . ?
C37 C38 C39 120.7(3) . . ?
C9 C14 H14 119.8 . . ?
C9 C14 C13 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C36 C37 C38 130.4(4) . . ?
C36 C37 H37 114.8 . . ?
C38 C37 H37 114.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
Ru1 C6 H6 121.9 . . ?
C7 C6 Ru1 71.5(2) . . ?
C7 C6 H6 125.8 . . ?
C7 C6 C5 108.4(4) . . ?
C5 C6 Ru1 72.5(2) . . ?
C5 C6 H6 125.8 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(5) . . ?
N2 C34 S1 125.6(4) . . ?
N2 C34 N3 120.8(4) . . ?
N3 C34 S1 113.6(3) . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
Ru1 C5 H5 122.3 . . ?
C6 C5 Ru1 71.3(2) . . ?
C6 C5 H5 126.1 . . ?
C4 C5 Ru1 72.0(2) . . ?
C4 C5 C6 107.8(4) . . ?
C4 C5 H5 126.1 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C15 C20 H20 119.9 . . ?
C15 C20 C19 120.1(5) . . ?
C19 C20 H20 119.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Ru1 C8 H8 121.4 . . ?
C7 C8 Ru1 71.3(2) . . ?
C7 C8 H8 126.8 . . ?
C4 C8 Ru1 72.3(2) . . ?
C4 C8 C7 106.3(4) . . ?
C4 C8 H8 126.8 . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 119.9(5) . . ?
C25 C26 H26 120.0 . . ?
Ru1 C4 H4 122.4 . . ?
C5 C4 Ru1 72.7(2) . . ?
C5 C4 C8 109.2(4) . . ?
C5 C4 H4 125.4 . . ?
C8 C4 Ru1 71.2(2) . . ?
C8 C4 H4 125.4 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(4) . . ?
C25 C24 H24 120.3 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C18 C19 C20 118.7(5) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S2 C41 H41A 109.5 . . ?
S2 C41 H41B 109.5 . . ?
S2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P2 C21 C22 74.1(3) . . . . ?
Ru1 P2 C21 C26 -98.4(4) . . . . ?
Ru1 P2 C27 C32 19.3(3) . . . . ?
Ru1 P2 C27 C28 -167.2(3) . . . . ?
Ru1 P2 C3 C2 7.7(3) . . . . ?
Ru1 P1 C9 C10 56.6(3) . . . . ?
Ru1 P1 C9 C14 -122.5(3) . . . . ?
Ru1 P1 C2 C3 47.8(3) . . . . ?
Ru1 P1 C15 C20 -17.4(4) . . . . ?
Ru1 P1 C15 C16 169.1(3) . . . . ?
Ru1 C7 C6 C5 63.5(3) . . . . ?
Ru1 C7 C8 C4 -64.3(3) . . . . ?
Ru1 C6 C5 C4 63.1(3) . . . . ?
Ru1 C5 C4 C8 62.2(3) . . . . ?
Ru1 C8 C4 C5 -63.2(3) . . . . ?
Fe1 N5 N6 C40 -10.5(3) . . . . ?
Fe1 N5 C38 C37 12.6(4) . . . . ?
Fe1 N5 C38 C39 -167.5(3) . . . . ?
Fe1 N7 C40 S2 -173.05(17) . . . . ?
Fe1 N7 C40 N6 7.5(4) . . . . ?
Fe1 N4 N3 C34 12.4(4) . . . . ?
Fe1 N4 C36 C37 -13.6(5) . . . . ?
Fe1 N4 C36 C35 167.9(3) . . . . ?
Fe1 N2 C34 S1 169.1(2) . . . . ?
Fe1 N2 C34 N3 -10.5(5) . . . . ?
P2 C21 C22 C23 -175.4(4) . . . . ?
P2 C21 C26 C25 175.5(4) . . . . ?
P2 C27 C32 C31 173.1(3) . . . . ?
P2 C27 C28 C29 -174.4(3) . . . . ?
P1 C9 C10 C11 -178.2(3) . . . . ?
P1 C9 C14 C13 176.3(3) . . . . ?
P1 C2 C3 P2 -34.7(3) . . . . ?
P1 C15 C20 C19 -173.0(4) . . . . ?
P1 C15 C16 C17 172.6(4) . . . . ?
N5 Fe1 N7 C40 -10.0(2) . . . . ?
N5 Fe1 N2 C34 89.9(4) . . . . ?
N5 N6 C40 S2 -177.7(2) . . . . ?
N5 N6 C40 N7 1.8(4) . . . . ?
N5 C38 C37 C36 3.6(6) . . . . ?
N7 Fe1 N2 C34 167.4(3) . . . . ?
N6 N5 C38 C37 -175.2(3) . . . . ?
N6 N5 C38 C39 4.7(4) . . . . ?
N1 Fe1 N7 C40 92.5(2) . . . . ?
N1 Fe1 N2 C34 -84.3(3) . . . . ?
N4 Fe1 N7 C40 -84.7(4) . . . . ?
N4 Fe1 N2 C34 12.9(3) . . . . ?
N4 N3 C34 S1 179.4(2) . . . . ?
N4 N3 C34 N2 -1.0(5) . . . . ?
N4 C36 C37 C38 -3.1(6) . . . . ?
N2 Fe1 N7 C40 -162.4(2) . . . . ?
N3 N4 C36 C37 175.3(3) . . . . ?
N3 N4 C36 C35 -3.3(5) . . . . ?
C9 P1 C2 C3 -78.2(3) . . . . ?
C9 P1 C15 C20 113.4(3) . . . . ?
C9 P1 C15 C16 -60.0(4) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C9 C14 C13 C12 2.1(7) . . . . ?
C2 P1 C9 C10 174.9(3) . . . . ?
C2 P1 C9 C14 -4.1(4) . . . . ?
C2 P1 C15 C20 -138.1(3) . . . . ?
C2 P1 C15 C16 48.5(4) . . . . ?
C21 P2 C27 C32 -105.9(3) . . . . ?
C21 P2 C27 C28 67.6(3) . . . . ?
C21 P2 C3 C2 131.1(3) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C21 C26 C25 C24 -1.0(9) . . . . ?
C36 N4 N3 C34 -175.6(3) . . . . ?
C27 P2 C21 C22 -156.9(3) . . . . ?
C27 P2 C21 C26 30.6(4) . . . . ?
C27 P2 C3 C2 -123.0(3) . . . . ?
C27 C32 C31 C30 1.3(6) . . . . ?
C27 C28 C29 C30 1.4(7) . . . . ?
C10 C9 C14 C13 -2.7(6) . . . . ?
C10 C11 C12 C13 -2.2(8) . . . . ?
C3 P2 C21 C22 -47.7(4) . . . . ?
C3 P2 C21 C26 139.8(4) . . . . ?
C3 P2 C27 C32 145.0(3) . . . . ?
C3 P2 C27 C28 -41.6(3) . . . . ?
C32 C27 C28 C29 -0.8(6) . . . . ?
C32 C31 C30 C29 -0.7(7) . . . . ?
C7 C6 C5 Ru1 -62.9(3) . . . . ?
C7 C6 C5 C4 0.3(5) . . . . ?
C7 C8 C4 Ru1 63.6(3) . . . . ?
C7 C8 C4 C5 0.5(4) . . . . ?
C15 P1 C9 C10 -76.1(3) . . . . ?
C15 P1 C9 C14 104.9(3) . . . . ?
C15 P1 C2 C3 177.5(3) . . . . ?
C15 C20 C19 C18 -0.5(7) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
C28 C27 C32 C31 -0.5(6) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C38 N5 N6 C40 176.6(3) . . . . ?
C14 C9 C10 C11 0.9(6) . . . . ?
C6 C7 C8 Ru1 64.0(3) . . . . ?
C6 C7 C8 C4 -0.3(4) . . . . ?
C6 C5 C4 Ru1 -62.7(3) . . . . ?
C6 C5 C4 C8 -0.5(5) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C35 C36 C37 C38 175.4(4) . . . . ?
C22 C21 C26 C25 2.8(7) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C23 C24 C25 C26 -0.9(10) . . . . ?
C20 C15 C16 C17 -0.8(7) . . . . ?
C39 C38 C37 C36 -176.2(4) . . . . ?
C8 C7 C6 Ru1 -63.5(3) . . . . ?
C8 C7 C6 C5 0.0(4) . . . . ?
C26 C21 C22 C23 -2.8(7) . . . . ?
C19 C18 C17 C16 -0.9(10) . . . . ?
C16 C15 C20 C19 0.5(7) . . . . ?
C17 C18 C19 C20 0.7(9) . . . . ?
C33 S1 C34 N2 0.2(5) . . . . ?
C33 S1 C34 N3 179.8(4) . . . . ?
C41 S2 C40 N7 4.5(4) . . . . ?
C41 S2 C40 N6 -176.0(3) . . . . ?

_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 -0.093 0.250 -0.224 352.5 93.5 ?
2 0.093 0.750 -0.568 352.5 94.0 ?
3 0.463 0.066 0.597 8.2 0.0 ?
4 0.463 0.434 0.097 8.2 0.0 ?
5 0.537 0.566 0.903 8.2 0.0 ?
6 0.538 0.934 0.403 8.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.241
_oxdiff_exptl_absorpt_empirical_full_min 0.574
####################################################################### 
# 
# 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_cpru-febuln4-pf6
_database_code_depnum_ccdc_archive 'CCDC 2202523'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H56 Fe N7 P2 Ru S2, F6 P'
_chemical_formula_sum            'C47 H56 F6 Fe N7 P3 Ru S2'
_chemical_formula_weight         1146.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         RuFeCNSPFH
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.1976(4)
_cell_length_b                   17.4678(5)
_cell_length_c                   19.4441(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.356(2)
_cell_angle_gamma                90
_cell_volume                     5374.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35647
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.1700
_cell_measurement_theta_min      2.1840
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65668
_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 violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60158
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    2.50    --  -28.00  45.00   0.00  360
  2  ω   -118.00  42.00   0.50    2.50    --  -28.00  45.00  90.00  320
  3  ω   -118.00  22.00   0.50    2.50    --  -28.00  45.00 180.00  280
  4  ω   -118.00 -38.00   0.50    2.50    --  -28.00  45.00 270.00  160
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0435371000
_diffrn_orient_matrix_UB_12      0.0080180000
_diffrn_orient_matrix_UB_13      -0.0028289000
_diffrn_orient_matrix_UB_21      0.0060311000
_diffrn_orient_matrix_UB_22      -0.0006567000
_diffrn_orient_matrix_UB_23      0.0372140000
_diffrn_orient_matrix_UB_31      0.0088362000
_diffrn_orient_matrix_UB_32      0.0398061000
_diffrn_orient_matrix_UB_33      0.0011815000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10218
_reflns_number_total             12248
_reflns_odcompleteness_completeness 94.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.28
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         12248
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.032
_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)+(0.0854P)²+3.3820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C33
 1.6 with sigma of 0.02
3. Rigid bond restraints
 C35, C36
 with sigma for 1-2 distances of 0.1 and sigma for 1-3 distances of 0.2
4. Uiso/Uaniso restraints and constraints
C34 \\sim C33 \\sim C35: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.2 and sigma for
terminal atoms of 0.4
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C44(H44A,H44B), C36(H36A,H36B), C35(H35A,H35B),
 C45(H45A,H45B), C46(H46A,H46B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N2(H2), C20(H20), C19(H19), C14(H14), C10(H10), C16(H16), C13(H13),
 C17(H17), C40(H40), C12(H12), C18(H18), C11(H11), C26(H26), C22(H22), C5(H5),
 C6(H6), C4(H4), C24(H24), C23(H23), C7(H7A), C25(H25), C8(H8), C31(H31),
 C32(H32), C28(H28), C29(H29), C30(H30)
5.c Fitted hexagon refined as free rotating group:
 C31(C32,C27,C28,C29,C30)
5.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C33(H33A,H33B,
 H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.63244(2) 0.77207(2) 0.43135(2) 0.04240(8) Uani 1 1 d . . . . .
Fe1 Fe 0.70113(3) 0.53718(2) 0.30178(2) 0.04682(11) Uani 1 1 d . . . . .
P1 P 0.74038(5) 0.83754(4) 0.40071(4) 0.04520(16) Uani 1 1 d . . . . .
P2 P 0.55689(5) 0.81049(4) 0.32503(4) 0.04720(17) Uani 1 1 d . . . . .
S005 S 0.45209(6) 0.42494(6) 0.23768(6) 0.0719(3) Uani 1 1 d . . . . .
S006 S 0.95361(6) 0.45952(7) 0.40908(6) 0.0797(3) Uani 1 1 d . . . . .
P3 P 0.78756(8) 0.80905(7) 0.02293(8) 0.0849(3) Uani 1 1 d . . . . .
N4 N 0.79700(16) 0.57558(16) 0.27188(14) 0.0557(6) Uani 1 1 d . . . . .
N5 N 0.62918(16) 0.55704(15) 0.21203(13) 0.0514(6) Uani 1 1 d . . . . .
N7 N 0.61572(17) 0.46262(15) 0.30114(14) 0.0555(6) Uani 1 1 d . . . . .
H7 H 0.619396 0.426779 0.331977 0.067 Uiso 1 1 calc R U . . .
N1 N 0.67525(17) 0.62458(15) 0.35572(14) 0.0540(6) Uani 1 1 d . . . . .
N3 N 0.87554(17) 0.55501(19) 0.30892(16) 0.0642(7) Uani 1 1 d . . . . .
N6 N 0.55312(17) 0.52017(16) 0.19681(14) 0.0567(6) Uani 1 1 d . . . . .
N2 N 0.78854(17) 0.48023(16) 0.35963(14) 0.0567(6) Uani 1 1 d . . . . .
H2 H 0.779138 0.443405 0.386302 0.068 Uiso 1 1 calc R U . . .
C20 C 0.9090(2) 0.8293(2) 0.3872(2) 0.0672(9) Uani 1 1 d . . . . .
H20 H 0.898490 0.875583 0.363232 0.081 Uiso 1 1 calc R U . . .
C43 C 0.5500(2) 0.47164(18) 0.24828(17) 0.0538(7) Uani 1 1 d . . . . .
C9 C 0.7696(2) 0.92618(17) 0.45119(16) 0.0521(7) Uani 1 1 d . . . . .
C15 C 0.84364(19) 0.79211(19) 0.40958(16) 0.0516(6) Uani 1 1 d . . . . .
C1 C 0.66085(17) 0.68037(17) 0.38287(14) 0.0451(6) Uani 1 1 d . . . . .
C19 C 0.9896(2) 0.7986(3) 0.4002(3) 0.0837(13) Uani 1 1 d . . . . .
H19 H 1.032914 0.824299 0.385272 0.100 Uiso 1 1 calc R U . . .
C41 C 0.6426(2) 0.6104(2) 0.16636(17) 0.0586(7) Uani 1 1 d . . . . .
C14 C 0.8426(2) 0.9317(2) 0.50305(18) 0.0642(8) Uani 1 1 d . . . . .
H14 H 0.880192 0.890816 0.511536 0.077 Uiso 1 1 calc R U . . .
C10 C 0.7143(3) 0.9876(2) 0.4415(2) 0.0782(11) Uani 1 1 d . . . . .
H10 H 0.663951 0.984426 0.408079 0.094 Uiso 1 1 calc R U . . .
C21 C 0.4858(2) 0.8915(2) 0.32699(18) 0.0613(8) Uani 1 1 d . . . . .
C16 C 0.8601(2) 0.7228(2) 0.4439(2) 0.0621(8) Uani 1 1 d . . . . .
H16 H 0.817189 0.696741 0.459080 0.074 Uiso 1 1 calc R U . . .
C13 C 0.8598(3) 0.9982(3) 0.5423(2) 0.0776(11) Uani 1 1 d . . . . .
H13 H 0.908970 1.001554 0.577096 0.093 Uiso 1 1 calc R U . . .
C39 C 0.7941(2) 0.6324(2) 0.2245(2) 0.0661(9) Uani 1 1 d . . . . .
C17 C 0.9413(3) 0.6922(3) 0.4558(3) 0.0870(13) Uani 1 1 d . . . . .
H17 H 0.952345 0.645136 0.478295 0.104 Uiso 1 1 calc R U . . .
C2 C 0.7108(2) 0.8719(2) 0.30787(17) 0.0649(9) Uani 1 1 d . . . . .
H2A H 0.704001 0.927059 0.307647 0.078 Uiso 1 1 calc R U . . .
H2B H 0.756005 0.859940 0.284028 0.078 Uiso 1 1 calc R U . . .
C40 C 0.7199(2) 0.6480(2) 0.17642(19) 0.0679(9) Uani 1 1 d . . . . .
H40 H 0.721989 0.689401 0.146724 0.082 Uiso 1 1 calc R U . . .
C37 C 0.8654(2) 0.5021(2) 0.35536(17) 0.0590(8) Uani 1 1 d . . . . .
C42 C 0.5737(3) 0.6279(3) 0.1028(2) 0.0801(11) Uani 1 1 d . . . . .
H42A H 0.589924 0.671273 0.078292 0.120 Uiso 1 1 calc R U . . .
H42B H 0.522193 0.639307 0.117580 0.120 Uiso 1 1 calc R U . . .
H42C H 0.565191 0.584395 0.071929 0.120 Uiso 1 1 calc R U . . .
C3 C 0.6298(2) 0.8356(2) 0.26832(17) 0.0635(8) Uani 1 1 d . . . . .
H3A H 0.643439 0.789731 0.244986 0.076 Uiso 1 1 calc R U . . .
H3B H 0.601678 0.870854 0.232246 0.076 Uiso 1 1 calc R U . . .
C12 C 0.8060(3) 1.0584(3) 0.5307(2) 0.0828(12) Uani 1 1 d . . . . .
H12 H 0.818906 1.103010 0.556818 0.099 Uiso 1 1 calc R U . . .
C18 C 1.0051(3) 0.7311(3) 0.4345(3) 0.0883(14) Uani 1 1 d . . . . .
H18 H 1.059460 0.710814 0.443841 0.106 Uiso 1 1 calc R U . . .
F014 F 0.8282(4) 0.8170(4) -0.0410(2) 0.188(2) Uani 1 1 d . . . . .
C11 C 0.7330(3) 1.0537(2) 0.4809(3) 0.0896(13) Uani 1 1 d . . . . .
H11 H 0.695774 1.094883 0.473425 0.108 Uiso 1 1 calc R U . . .
F019 F 0.8510(3) 0.7451(3) 0.0532(3) 0.188(2) Uani 1 1 d . . . . .
F01A F 0.7204(4) 0.8675(4) -0.0046(4) 0.236(3) Uani 1 1 d . . . . .
C26 C 0.5068(3) 0.9656(2) 0.3136(3) 0.0809(11) Uani 1 1 d . . . . .
H26 H 0.556643 0.975991 0.298921 0.097 Uiso 1 1 calc R U . . .
F01C F 0.7585(5) 0.8101(3) 0.0961(4) 0.239(4) Uani 1 1 d . . . . .
C22 C 0.4090(3) 0.8765(3) 0.3461(3) 0.0920(14) Uani 1 1 d . . . . .
H22 H 0.393956 0.826457 0.354215 0.110 Uiso 1 1 calc R U . . .
C5 C 0.6574(3) 0.8163(4) 0.5408(2) 0.0919(15) Uani 1 1 d . . . . .
H5 H 0.700792 0.850951 0.557111 0.110 Uiso 1 1 calc R U . . .
C44 C 0.4760(3) 0.3452(3) 0.2977(3) 0.0942(14) Uani 1 1 d . . . . .
H44A H 0.525360 0.318585 0.289094 0.113 Uiso 1 1 calc R U . . .
H44B H 0.489545 0.364384 0.345679 0.113 Uiso 1 1 calc R U . . .
C38 C 0.8731(3) 0.6775(4) 0.2227(3) 0.1038(17) Uani 1 1 d . . . . .
H38A H 0.898185 0.694934 0.269309 0.156 Uiso 1 1 calc R U . . .
H38B H 0.858861 0.720767 0.192029 0.156 Uiso 1 1 calc R U . . .
H38C H 0.912490 0.645437 0.205619 0.156 Uiso 1 1 calc R U . . .
C36 C 1.0422(3) 0.5088(4) 0.3858(3) 0.1041(17) Uani 1 1 d . U . . .
H36A H 1.032233 0.515093 0.335119 0.125 Uiso 1 1 calc R U . . .
H36B H 1.048573 0.559106 0.407307 0.125 Uiso 1 1 calc R U . . .
C6 C 0.5774(5) 0.8361(3) 0.5093(3) 0.1054(19) Uani 1 1 d . . . . .
H6 H 0.556421 0.885428 0.500013 0.127 Uiso 1 1 calc R U . . .
C4 C 0.6653(4) 0.7412(4) 0.5451(2) 0.0986(17) Uani 1 1 d . . . . .
H4 H 0.714632 0.714672 0.564244 0.118 Uiso 1 1 calc R U . . .
C24 C 0.3781(5) 1.0106(4) 0.3422(4) 0.125(2) Uani 1 1 d . . . . .
H24 H 0.342856 1.050820 0.348429 0.150 Uiso 1 1 calc R U . . .
C23 C 0.3554(4) 0.9364(5) 0.3530(4) 0.123(2) Uani 1 1 d . . . . .
H23 H 0.303824 0.926502 0.365046 0.148 Uiso 1 1 calc R U . . .
C35 C 1.1214(4) 0.4624(5) 0.4113(6) 0.173(3) Uani 1 1 d . U . . .
H35A H 1.136064 0.463320 0.462324 0.208 Uiso 1 1 calc R U . . .
H35B H 1.111173 0.409667 0.396356 0.208 Uiso 1 1 calc R U . . .
C7 C 0.5322(3) 0.7668(6) 0.4932(2) 0.122(3) Uani 1 1 d . . . . .
H7A H 0.475582 0.761299 0.471298 0.147 Uiso 1 1 calc R U . . .
C25 C 0.4521(4) 1.0251(3) 0.3223(4) 0.118(2) Uani 1 1 d . . . . .
H25 H 0.466559 1.075383 0.314349 0.141 Uiso 1 1 calc R U . . .
F01P F 0.7242(4) 0.7459(3) 0.0047(6) 0.285(5) Uani 1 1 d . . . . .
C8 C 0.5893(6) 0.7092(3) 0.5168(3) 0.118(2) Uani 1 1 d . . . . .
H8 H 0.577696 0.657050 0.513862 0.142 Uiso 1 1 calc R U . . .
C45 C 0.4057(5) 0.2916(4) 0.2902(3) 0.143(3) Uani 1 1 d . U . . .
H45A H 0.428702 0.246941 0.317235 0.171 Uiso 1 1 calc R U . . .
H45B H 0.366741 0.314733 0.315695 0.171 Uiso 1 1 calc R U . . .
C46 C 0.3567(6) 0.2637(6) 0.2308(5) 0.194(5) Uani 1 1 d . U . . .
H46A H 0.395632 0.245403 0.202897 0.233 Uiso 1 1 calc R U . . .
H46B H 0.328618 0.307875 0.206060 0.233 Uiso 1 1 calc R U . . .
F01T F 0.8456(5) 0.8712(5) 0.0562(3) 0.278(5) Uani 1 1 d . . . . .
C47 C 0.2942(6) 0.2071(6) 0.2249(5) 0.180(4) Uani 1 1 d . U . . .
H47A H 0.285700 0.183688 0.179269 0.270 Uiso 1 1 calc R U . . .
H47B H 0.242242 0.229886 0.230914 0.270 Uiso 1 1 calc R U . . .
H47C H 0.311740 0.168871 0.260554 0.270 Uiso 1 1 calc R U . . .
C34 C 1.1915(6) 0.4930(6) 0.3835(7) 0.207(4) Uani 1 1 d D U . . .
H34A H 1.169399 0.534777 0.351970 0.249 Uiso 1 1 calc R U . . .
H34B H 1.231572 0.515203 0.422683 0.249 Uiso 1 1 calc R U . . .
C33 C 1.2358(8) 0.4462(8) 0.3484(8) 0.261(6) Uani 1 1 d D U . . .
H33A H 1.256093 0.402731 0.377288 0.392 Uiso 1 1 calc R U . . .
H33B H 1.282789 0.473739 0.337784 0.392 Uiso 1 1 calc R U . . .
H33C H 1.199552 0.429147 0.305400 0.392 Uiso 1 1 calc R U . . .
C31 C 0.39311(18) 0.71246(19) 0.15900(10) 0.0941(15) Uani 1 1 d G . . . .
H31 H 0.371040 0.724125 0.111992 0.113 Uiso 1 1 calc R U . . .
C32 C 0.45126(17) 0.76139(15) 0.20002(12) 0.0762(11) Uani 1 1 d G . . . .
H32 H 0.468095 0.805786 0.180452 0.091 Uiso 1 1 calc R U . . .
C27 C 0.48426(14) 0.74395(13) 0.27027(11) 0.0580(8) Uani 1 1 d G . . . .
C28 C 0.45910(16) 0.67759(14) 0.29951(11) 0.0710(10) Uani 1 1 d G . . . .
H28 H 0.481177 0.665927 0.346520 0.085 Uiso 1 1 calc R U . . .
C29 C 0.40095(17) 0.62867(13) 0.25850(16) 0.0893(13) Uani 1 1 d G . . . .
H29 H 0.384123 0.584266 0.278062 0.107 Uiso 1 1 calc R U . . .
C30 C 0.36796(16) 0.64610(17) 0.18824(15) 0.0986(16) Uani 1 1 d G . . . .
H30 H 0.329054 0.613364 0.160798 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2728(7) . ?
Ru1 P2 2.2669(8) . ?
Ru1 C1 1.963(3) . ?
Ru1 C5 2.218(4) . ?
Ru1 C6 2.217(4) . ?
Ru1 C4 2.227(4) . ?
Ru1 C7 2.220(4) . ?
Ru1 C8 2.225(4) . ?
Fe1 N4 1.894(3) . ?
Fe1 N5 1.911(3) . ?
Fe1 N7 1.898(3) . ?
Fe1 N1 1.948(3) . ?
Fe1 N2 1.892(3) . ?
P1 C9 1.840(3) . ?
P1 C15 1.826(3) . ?
P1 C2 1.865(3) . ?
P2 C21 1.829(3) . ?
P2 C3 1.833(3) . ?
P2 C27 1.8256(18) . ?
S005 C43 1.756(3) . ?
S005 C44 1.805(5) . ?
S006 C37 1.746(3) . ?
S006 C36 1.811(5) . ?
P3 F014 1.532(4) . ?
P3 F019 1.546(5) . ?
P3 F01A 1.504(4) . ?
P3 F01C 1.592(5) . ?
P3 F01P 1.497(5) . ?
P3 F01T 1.490(5) . ?
N4 N3 1.369(4) . ?
N4 C39 1.348(4) . ?
N5 N6 1.365(4) . ?
N5 C41 1.337(4) . ?
N7 H7 0.8600 . ?
N7 C43 1.321(4) . ?
N1 C1 1.156(4) . ?
N3 C37 1.326(5) . ?
N6 C43 1.321(4) . ?
N2 H2 0.8600 . ?
N2 C37 1.322(4) . ?
C20 H20 0.9300 . ?
C20 C15 1.389(5) . ?
C20 C19 1.383(6) . ?
C9 C14 1.384(5) . ?
C9 C10 1.384(5) . ?
C15 C16 1.381(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.353(7) . ?
C41 C40 1.391(5) . ?
C41 C42 1.509(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.385(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(6) . ?
C21 C26 1.378(6) . ?
C21 C22 1.398(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.353(6) . ?
C39 C40 1.383(5) . ?
C39 C38 1.509(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.510(5) . ?
C40 H40 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C11 1.360(7) . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.399(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.353(8) . ?
C5 C4 1.320(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.458(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.508(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.414(9) . ?
C4 H4 0.9300 . ?
C4 C8 1.356(9) . ?
C24 H24 0.9300 . ?
C24 C23 1.375(10) . ?
C24 C25 1.359(10) . ?
C23 H23 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.460(12) . ?
C7 H7A 0.9300 . ?
C7 C8 1.377(10) . ?
C25 H25 0.9300 . ?
C8 H8 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.344(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.403(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.363(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C31 C30 1.3900 . ?
C32 H32 0.9300 . ?
C32 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ru1 P1 84.69(3) . . ?
C1 Ru1 P1 90.70(8) . . ?
C1 Ru1 P2 86.56(8) . . ?
C1 Ru1 C5 137.0(2) . . ?
C1 Ru1 C6 155.44(19) . . ?
C1 Ru1 C4 104.39(19) . . ?
C1 Ru1 C7 120.0(3) . . ?
C1 Ru1 C8 95.71(18) . . ?
C5 Ru1 P1 94.78(13) . . ?
C5 Ru1 P2 136.35(19) . . ?
C5 Ru1 C4 34.5(2) . . ?
C5 Ru1 C7 59.93(18) . . ?
C5 Ru1 C8 58.5(2) . . ?
C6 Ru1 P1 111.67(19) . . ?
C6 Ru1 P2 104.86(16) . . ?
C6 Ru1 C5 35.5(2) . . ?
C6 Ru1 C4 59.3(2) . . ?
C6 Ru1 C7 37.2(2) . . ?
C6 Ru1 C8 60.2(2) . . ?
C4 Ru1 P1 110.38(18) . . ?
C4 Ru1 P2 160.88(15) . . ?
C7 Ru1 P1 148.8(2) . . ?
C7 Ru1 P2 101.06(17) . . ?
C7 Ru1 C4 59.9(2) . . ?
C7 Ru1 C8 36.1(3) . . ?
C8 Ru1 P1 145.7(2) . . ?
C8 Ru1 P2 129.2(2) . . ?
C8 Ru1 C4 35.5(2) . . ?
N4 Fe1 N5 92.02(11) . . ?
N4 Fe1 N7 152.31(12) . . ?
N4 Fe1 N1 99.95(12) . . ?
N5 Fe1 N1 100.95(11) . . ?
N7 Fe1 N5 79.48(11) . . ?
N7 Fe1 N1 107.50(12) . . ?
N2 Fe1 N4 79.06(12) . . ?
N2 Fe1 N5 150.57(12) . . ?
N2 Fe1 N7 95.44(12) . . ?
N2 Fe1 N1 108.18(12) . . ?
C9 P1 Ru1 114.08(10) . . ?
C9 P1 C2 103.25(16) . . ?
C15 P1 Ru1 119.81(11) . . ?
C15 P1 C9 100.93(14) . . ?
C15 P1 C2 105.77(16) . . ?
C2 P1 Ru1 111.26(11) . . ?
C21 P2 Ru1 115.42(11) . . ?
C21 P2 C3 108.44(18) . . ?
C3 P2 Ru1 109.16(11) . . ?
C27 P2 Ru1 119.87(8) . . ?
C27 P2 C21 100.07(14) . . ?
C27 P2 C3 102.67(15) . . ?
C43 S005 C44 102.63(19) . . ?
C37 S006 C36 103.8(2) . . ?
F014 P3 F019 90.5(3) . . ?
F014 P3 F01C 170.0(4) . . ?
F019 P3 F01C 88.2(3) . . ?
F01A P3 F014 93.1(3) . . ?
F01A P3 F019 175.3(4) . . ?
F01A P3 F01C 88.9(4) . . ?
F01P P3 F014 105.4(5) . . ?
F01P P3 F019 85.6(4) . . ?
F01P P3 F01A 90.5(4) . . ?
F01P P3 F01C 84.4(5) . . ?
F01T P3 F014 86.9(3) . . ?
F01T P3 F019 93.1(5) . . ?
F01T P3 F01A 90.1(5) . . ?
F01T P3 F01C 83.3(4) . . ?
F01T P3 F01P 167.7(5) . . ?
N3 N4 Fe1 118.4(2) . . ?
C39 N4 Fe1 124.0(2) . . ?
C39 N4 N3 116.4(3) . . ?
N6 N5 Fe1 117.3(2) . . ?
C41 N5 Fe1 125.4(2) . . ?
C41 N5 N6 116.9(3) . . ?
Fe1 N7 H7 123.6 . . ?
C43 N7 Fe1 112.8(2) . . ?
C43 N7 H7 123.6 . . ?
C1 N1 Fe1 174.0(3) . . ?
C37 N3 N4 107.7(3) . . ?
C43 N6 N5 108.5(2) . . ?
Fe1 N2 H2 123.0 . . ?
C37 N2 Fe1 113.9(2) . . ?
C37 N2 H2 123.0 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C15 120.9(4) . . ?
N7 C43 S005 126.4(3) . . ?
N6 C43 S005 112.9(2) . . ?
N6 C43 N7 120.7(3) . . ?
C14 C9 P1 122.0(3) . . ?
C14 C9 C10 118.1(3) . . ?
C10 C9 P1 119.7(3) . . ?
C20 C15 P1 120.7(3) . . ?
C16 C15 P1 120.3(2) . . ?
C16 C15 C20 118.7(3) . . ?
N1 C1 Ru1 177.0(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
N5 C41 C40 120.3(3) . . ?
N5 C41 C42 119.3(3) . . ?
C40 C41 C42 120.3(3) . . ?
C9 C14 H14 120.0 . . ?
C9 C14 C13 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C26 C21 P2 122.8(3) . . ?
C26 C21 C22 119.7(4) . . ?
C22 C21 P2 117.4(3) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
N4 C39 C40 120.3(3) . . ?
N4 C39 C38 119.6(3) . . ?
C40 C39 C38 120.0(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
P1 C2 H2A 109.2 . . ?
P1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 P1 111.9(2) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C41 C40 H40 115.5 . . ?
C39 C40 C41 128.9(3) . . ?
C39 C40 H40 115.5 . . ?
N3 C37 S006 120.0(3) . . ?
N2 C37 S006 120.0(3) . . ?
N2 C37 N3 120.0(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P2 C3 H3A 108.9 . . ?
P2 C3 H3B 108.9 . . ?
C2 C3 P2 113.3(2) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C21 C26 H26 120.4 . . ?
C21 C26 C25 119.2(5) . . ?
C25 C26 H26 120.4 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
Ru1 C5 H5 121.6 . . ?
C6 C5 Ru1 72.2(2) . . ?
C6 C5 H5 124.7 . . ?
C4 C5 Ru1 73.1(3) . . ?
C4 C5 H5 124.7 . . ?
C4 C5 C6 110.6(5) . . ?
S005 C44 H44A 109.2 . . ?
S005 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 S005 112.0(4) . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
S006 C36 H36A 109.9 . . ?
S006 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C35 C36 S006 109.1(5) . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
Ru1 C6 H6 121.3 . . ?
C5 C6 Ru1 72.3(2) . . ?
C5 C6 H6 126.8 . . ?
C5 C6 C7 106.4(5) . . ?
C7 C6 Ru1 71.5(3) . . ?
C7 C6 H6 126.8 . . ?
Ru1 C4 H4 121.4 . . ?
C5 C4 Ru1 72.4(3) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 C8 108.5(5) . . ?
C8 C4 Ru1 72.2(3) . . ?
C8 C4 H4 125.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.1(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C34 C35 C36 110.9(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
Ru1 C7 H7A 121.3 . . ?
C6 C7 Ru1 71.3(2) . . ?
C6 C7 H7A 127.1 . . ?
C8 C7 Ru1 72.2(3) . . ?
C8 C7 C6 105.8(5) . . ?
C8 C7 H7A 127.1 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(6) . . ?
C24 C25 H25 119.5 . . ?
Ru1 C8 H8 121.9 . . ?
C4 C8 Ru1 72.3(3) . . ?
C4 C8 C7 108.7(5) . . ?
C4 C8 H8 125.6 . . ?
C7 C8 Ru1 71.8(3) . . ?
C7 C8 H8 125.6 . . ?
C44 C45 H45A 105.1 . . ?
C44 C45 H45B 105.1 . . ?
H45A C45 H45B 105.9 . . ?
C46 C45 C44 128.6(6) . . ?
C46 C45 H45A 105.1 . . ?
C46 C45 H45B 105.1 . . ?
C45 C46 H46A 105.4 . . ?
C45 C46 H46B 105.4 . . ?
C45 C46 C47 127.5(8) . . ?
H46A C46 H46B 106.0 . . ?
C47 C46 H46A 105.4 . . ?
C47 C46 H46B 105.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C35 C34 H34A 107.3 . . ?
C35 C34 H34B 107.3 . . ?
H34A C34 H34B 106.9 . . ?
C33 C34 C35 120.0(10) . . ?
C33 C34 H34A 107.3 . . ?
C33 C34 H34B 107.3 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C27 C32 H32 120.0 . . ?
C32 C27 P2 119.87(14) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 P2 120.07(14) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?

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 P1 C9 C14 106.0(3) . . . . ?
Ru1 P1 C9 C10 -68.7(3) . . . . ?
Ru1 P1 C15 C20 176.1(2) . . . . ?
Ru1 P1 C15 C16 -9.3(3) . . . . ?
Ru1 P1 C2 C3 -11.9(3) . . . . ?
Ru1 P2 C21 C26 98.5(3) . . . . ?
Ru1 P2 C21 C22 -78.6(3) . . . . ?
Ru1 P2 C3 C2 -35.0(3) . . . . ?
Ru1 P2 C27 C32 -166.79(12) . . . . ?
Ru1 P2 C27 C28 16.01(18) . . . . ?
Ru1 C5 C6 C7 63.8(3) . . . . ?
Ru1 C5 C4 C8 -63.6(3) . . . . ?
Ru1 C6 C7 C8 64.4(3) . . . . ?
Ru1 C4 C8 C7 -62.9(3) . . . . ?
Ru1 C7 C8 C4 63.3(3) . . . . ?
Fe1 N4 N3 C37 7.7(4) . . . . ?
Fe1 N4 C39 C40 -23.3(5) . . . . ?
Fe1 N4 C39 C38 158.5(4) . . . . ?
Fe1 N5 N6 C43 -5.6(3) . . . . ?
Fe1 N5 C41 C40 11.2(5) . . . . ?
Fe1 N5 C41 C42 -170.4(3) . . . . ?
Fe1 N7 C43 S005 -168.86(19) . . . . ?
Fe1 N7 C43 N6 10.3(4) . . . . ?
Fe1 N2 C37 S006 176.24(16) . . . . ?
Fe1 N2 C37 N3 -5.6(4) . . . . ?
P1 C9 C14 C13 -176.5(3) . . . . ?
P1 C9 C10 C11 177.2(4) . . . . ?
P1 C15 C16 C17 -174.3(3) . . . . ?
P1 C2 C3 P2 29.5(4) . . . . ?
P2 C21 C26 C25 -174.3(4) . . . . ?
P2 C21 C22 C23 175.7(4) . . . . ?
P2 C27 C28 C29 177.19(19) . . . . ?
S005 C44 C45 C46 44.6(13) . . . . ?
S006 C36 C35 C34 170.4(6) . . . . ?
N4 Fe1 N7 C43 -83.6(3) . . . . ?
N4 Fe1 N2 C37 7.4(2) . . . . ?
N4 N3 C37 S006 177.0(2) . . . . ?
N4 N3 C37 N2 -1.2(4) . . . . ?
N4 C39 C40 C41 -2.6(7) . . . . ?
N5 Fe1 N4 N3 -160.3(2) . . . . ?
N5 Fe1 N4 C39 32.0(3) . . . . ?
N5 Fe1 N7 C43 -9.7(2) . . . . ?
N5 Fe1 N2 C37 81.7(3) . . . . ?
N5 N6 C43 S005 176.1(2) . . . . ?
N5 N6 C43 N7 -3.2(4) . . . . ?
N5 C41 C40 C39 9.0(6) . . . . ?
N7 Fe1 N4 N3 -89.4(3) . . . . ?
N7 Fe1 N4 C39 103.0(4) . . . . ?
N7 Fe1 N2 C37 159.9(2) . . . . ?
N1 Fe1 N4 N3 98.2(2) . . . . ?
N1 Fe1 N4 C39 -69.5(3) . . . . ?
N1 Fe1 N7 C43 88.6(2) . . . . ?
N1 Fe1 N2 C37 -89.6(2) . . . . ?
N3 N4 C39 C40 168.8(3) . . . . ?
N3 N4 C39 C38 -9.4(5) . . . . ?
N6 N5 C41 C40 -177.0(3) . . . . ?
N6 N5 C41 C42 1.4(5) . . . . ?
N2 Fe1 N4 N3 -8.6(2) . . . . ?
N2 Fe1 N4 C39 -176.3(3) . . . . ?
N2 Fe1 N7 C43 -160.4(2) . . . . ?
C20 C15 C16 C17 0.4(5) . . . . ?
C20 C19 C18 C17 1.0(7) . . . . ?
C43 S005 C44 C45 -171.7(5) . . . . ?
C9 P1 C15 C20 -57.8(3) . . . . ?
C9 P1 C15 C16 116.8(3) . . . . ?
C9 P1 C2 C3 -134.7(3) . . . . ?
C9 C14 C13 C12 -0.1(6) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C15 P1 C9 C14 -23.8(3) . . . . ?
C15 P1 C9 C10 161.4(3) . . . . ?
C15 P1 C2 C3 119.7(3) . . . . ?
C15 C20 C19 C18 0.5(7) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C19 C20 C15 P1 173.5(3) . . . . ?
C19 C20 C15 C16 -1.2(5) . . . . ?
C41 N5 N6 C43 -178.1(3) . . . . ?
C14 C9 C10 C11 2.2(6) . . . . ?
C14 C13 C12 C11 1.3(7) . . . . ?
C10 C9 C14 C13 -1.7(6) . . . . ?
C21 P2 C3 C2 91.4(3) . . . . ?
C21 P2 C27 C32 66.00(19) . . . . ?
C21 P2 C27 C28 -111.20(19) . . . . ?
C21 C26 C25 C24 -1.5(8) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C16 C17 C18 C19 -1.7(8) . . . . ?
C13 C12 C11 C10 -0.8(8) . . . . ?
C39 N4 N3 C37 176.3(3) . . . . ?
C2 P1 C9 C14 -133.1(3) . . . . ?
C2 P1 C9 C10 52.1(3) . . . . ?
C2 P1 C15 C20 49.5(3) . . . . ?
C2 P1 C15 C16 -135.9(3) . . . . ?
C37 S006 C36 C35 -162.9(5) . . . . ?
C42 C41 C40 C39 -169.4(4) . . . . ?
C3 P2 C21 C26 -24.3(4) . . . . ?
C3 P2 C21 C22 158.6(3) . . . . ?
C3 P2 C27 C32 -45.66(19) . . . . ?
C3 P2 C27 C28 137.14(18) . . . . ?
C26 C21 C22 C23 -1.5(7) . . . . ?
C22 C21 C26 C25 2.7(7) . . . . ?
C5 C6 C7 Ru1 -64.3(3) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C5 C4 C8 Ru1 63.7(3) . . . . ?
C5 C4 C8 C7 0.8(5) . . . . ?
C44 S005 C43 N7 -17.2(4) . . . . ?
C44 S005 C43 N6 163.6(3) . . . . ?
C44 C45 C46 C47 173.9(10) . . . . ?
C38 C39 C40 C41 175.5(5) . . . . ?
C36 S006 C37 N3 2.9(4) . . . . ?
C36 S006 C37 N2 -178.9(3) . . . . ?
C36 C35 C34 C33 -126.5(13) . . . . ?
C6 C5 C4 Ru1 62.9(3) . . . . ?
C6 C5 C4 C8 -0.7(5) . . . . ?
C6 C7 C8 Ru1 -63.8(3) . . . . ?
C6 C7 C8 C4 -0.5(5) . . . . ?
C4 C5 C6 Ru1 -63.4(3) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C23 C24 C25 C26 -1.0(10) . . . . ?
C25 C24 C23 C22 2.2(11) . . . . ?
C31 C32 C27 P2 -177.20(19) . . . . ?
C31 C32 C27 C28 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C27 P2 C21 C26 -131.4(3) . . . . ?
C27 P2 C21 C22 51.5(3) . . . . ?
C27 P2 C3 C2 -163.3(3) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?

_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 0.000 143.9 15.5 ?
2 0.000 0.500 0.000 24.0 0.0 ?
3 0.500 0.500 0.500 143.9 15.6 ?
4 0.500 0.000 0.500 24.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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_cr5rudppecn_pl
_database_code_depnum_ccdc_archive 'CCDC 2202525'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H39 N P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C38 H41 Cl2 N P2 Ru'
_chemical_formula_weight         745.63
_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'
Cl Cl 0.1484 0.1585 '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           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                   14.677(5)
_cell_length_b                   12.168(4)
_cell_length_c                   19.926(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.380(6)
_cell_angle_gamma                90
_cell_volume                     3500(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15709
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      2.3
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    0.720
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45256
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                6551
_reflns_number_total             6638
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.184
_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)+(0.0261P)²+2.9287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C25(H25), C15(H15), C27(H27), C31(H31), C34(H34), C16(H16),
 C37(H37), C24(H24), C29(H29), C19(H19), C21(H21), C28(H28), C23(H23), C22(H22),
  C35(H35), C30(H30), C18(H18), C36(H36), C17(H17)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.24119(2) 0.15680(2) 0.15173(2) 0.02857(7) Uani 1 1 d . . . . .
P1 P 0.25586(4) -0.01686(5) 0.19445(3) 0.03204(14) Uani 1 1 d . . . . .
P2 P 0.09429(4) 0.13753(5) 0.17190(3) 0.03156(14) Uani 1 1 d . . . . .
C4 C 0.27767(18) 0.3327(2) 0.18537(14) 0.0378(6) Uani 1 1 d . . . . .
C14 C 0.32642(18) -0.0339(2) 0.27926(13) 0.0369(5) Uani 1 1 d . . . . .
N1 N 0.15687(18) 0.0669(2) 0.00572(12) 0.0514(6) Uani 1 1 d . . . . .
C1 C 0.18603(17) 0.0952(2) 0.06039(13) 0.0359(5) Uani 1 1 d . . . . .
C32 C 0.00178(16) 0.2122(2) 0.11680(13) 0.0367(5) Uani 1 1 d . . . . .
C5 C 0.34992(17) 0.2625(2) 0.21878(13) 0.0380(6) Uani 1 1 d . . . . .
C26 C 0.06901(18) 0.1659(2) 0.25719(13) 0.0376(6) Uani 1 1 d . . . . .
C33 C -0.04625(19) 0.1660(2) 0.05681(14) 0.0446(6) Uani 1 1 d . . . . .
H33 H -0.034443 0.093787 0.045652 0.054 Uiso 1 1 calc R U . . .
C8 C 0.27215(19) 0.3228(2) 0.11348(14) 0.0407(6) Uani 1 1 d . . . . .
C7 C 0.34403(19) 0.2486(2) 0.10276(14) 0.0433(6) Uani 1 1 d . . . . .
C6 C 0.39098(17) 0.2112(2) 0.16679(14) 0.0414(6) Uani 1 1 d . . . . .
C25 C 0.3060(2) -0.2348(2) 0.16862(15) 0.0499(7) Uani 1 1 d . . . . .
H25 H 0.278545 -0.253705 0.205609 0.060 Uiso 1 1 calc R U . . .
C3 C 0.06340(17) -0.0088(2) 0.16120(14) 0.0408(6) Uani 1 1 d . . . . .
H3A H 0.005536 -0.022904 0.176701 0.049 Uiso 1 1 calc R U . . .
H3B H 0.056128 -0.029481 0.113519 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4195(2) -0.0623(2) 0.28697(14) 0.0462(6) Uani 1 1 d . . . . .
H15 H 0.444411 -0.079692 0.248564 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3891(2) 0.2582(3) 0.29381(14) 0.0533(7) Uani 1 1 d . . . . .
H10A H 0.343086 0.282791 0.319129 0.080 Uiso 1 1 calc R U . . .
H10B H 0.442420 0.305108 0.303601 0.080 Uiso 1 1 calc R U . . .
H10C H 0.406653 0.184129 0.306622 0.080 Uiso 1 1 calc R U . . .
C27 C 0.1372(2) 0.2107(2) 0.30652(14) 0.0480(7) Uani 1 1 d . . . . .
H27 H 0.195337 0.225073 0.296184 0.058 Uiso 1 1 calc R U . . .
C20 C 0.30572(18) -0.1253(2) 0.14770(13) 0.0376(6) Uani 1 1 d . . . . .
C31 C -0.0162(2) 0.1415(3) 0.27470(16) 0.0508(7) Uani 1 1 d . . . . .
H31 H -0.063198 0.111220 0.242426 0.061 Uiso 1 1 calc R U . . .
C2 C 0.14161(18) -0.0743(2) 0.20359(15) 0.0457(6) Uani 1 1 d . . . . .
H2A H 0.137742 -0.150395 0.188783 0.055 Uiso 1 1 calc R U . . .
H2B H 0.135279 -0.072362 0.251201 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2265(2) 0.4174(2) 0.21907(17) 0.0537(7) Uani 1 1 d . . . . .
H9A H 0.166690 0.429950 0.191573 0.081 Uiso 1 1 calc R U . . .
H9B H 0.261078 0.484807 0.223869 0.081 Uiso 1 1 calc R U . . .
H9C H 0.219168 0.391545 0.263299 0.081 Uiso 1 1 calc R U . . .
C34 C -0.1116(2) 0.2274(3) 0.01370(15) 0.0560(8) Uani 1 1 d . . . . .
H34 H -0.144565 0.195653 -0.025779 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4761(2) -0.0652(3) 0.35094(17) 0.0610(9) Uani 1 1 d . . . . .
H16 H 0.538710 -0.081957 0.355030 0.073 Uiso 1 1 calc R U . . .
C37 C -0.0169(2) 0.3206(2) 0.13182(17) 0.0530(7) Uani 1 1 d . . . . .
H37 H 0.013823 0.352191 0.172097 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3464(3) -0.3151(3) 0.13500(18) 0.0631(9) Uani 1 1 d . . . . .
H24 H 0.346079 -0.387789 0.149288 0.076 Uiso 1 1 calc R U . . .
C29 C 0.0365(3) 0.2087(3) 0.38784(16) 0.0636(9) Uani 1 1 d . . . . .
H29 H 0.025520 0.222645 0.431579 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2915(2) -0.0097(3) 0.33806(15) 0.0549(8) Uani 1 1 d . . . . .
H19 H 0.229728 0.010379 0.334670 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3474(2) -0.0991(3) 0.09324(14) 0.0471(7) Uani 1 1 d . . . . .
H21 H 0.348113 -0.026513 0.078699 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1202(3) 0.2345(3) 0.37114(15) 0.0611(8) Uani 1 1 d . . . . .
H28 H 0.165699 0.268060 0.403098 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3871(3) -0.2879(3) 0.08062(18) 0.0677(10) Uani 1 1 d . . . . .
H23 H 0.413869 -0.342265 0.057724 0.081 Uiso 1 1 calc R U . . .
C12 C 0.3712(3) 0.2246(3) 0.03506(17) 0.0673(10) Uani 1 1 d . . . . .
H12A H 0.407675 0.158700 0.038475 0.101 Uiso 1 1 calc R U . . .
H12B H 0.406722 0.284839 0.022350 0.101 Uiso 1 1 calc R U . . .
H12C H 0.316414 0.214928 0.001089 0.101 Uiso 1 1 calc R U . . .
C22 C 0.3883(3) -0.1805(3) 0.05986(17) 0.0646(9) Uani 1 1 d . . . . .
H22 H 0.416762 -0.162160 0.023278 0.077 Uiso 1 1 calc R U . . .
C11 C 0.4790(2) 0.1452(3) 0.1797(2) 0.0637(9) Uani 1 1 d . . . . .
H11A H 0.485683 0.110590 0.223576 0.096 Uiso 1 1 calc R U . . .
H11B H 0.530820 0.192864 0.178615 0.096 Uiso 1 1 calc R U . . .
H11C H 0.476667 0.089921 0.144999 0.096 Uiso 1 1 calc R U . . .
C13 C 0.2111(3) 0.3888(3) 0.06011(16) 0.0628(9) Uani 1 1 d . . . . .
H13A H 0.202790 0.350323 0.017369 0.094 Uiso 1 1 calc R U . . .
H13B H 0.239314 0.458845 0.055348 0.094 Uiso 1 1 calc R U . . .
H13C H 0.151987 0.399531 0.073332 0.094 Uiso 1 1 calc R U . . .
C35 C -0.1281(2) 0.3345(3) 0.02878(19) 0.0657(10) Uani 1 1 d . . . . .
H35 H -0.171519 0.375241 -0.000837 0.079 Uiso 1 1 calc R U . . .
C30 C -0.0312(2) 0.1622(3) 0.34002(17) 0.0617(9) Uani 1 1 d . . . . .
H30 H -0.088025 0.144368 0.351642 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3483(3) -0.0154(3) 0.40173(16) 0.0745(11) Uani 1 1 d . . . . .
H18 H 0.323962 0.000054 0.440681 0.089 Uiso 1 1 calc R U . . .
C36 C -0.0809(2) 0.3822(3) 0.0875(2) 0.0666(9) Uani 1 1 d . . . . .
H36 H -0.091714 0.455245 0.097328 0.080 Uiso 1 1 calc R U . . .
C17 C 0.4392(3) -0.0434(3) 0.40767(17) 0.0723(11) Uani 1 1 d . . . . .
H17 H 0.476327 -0.047617 0.450634 0.087 Uiso 1 1 calc R U . . .
Cl2 Cl 0.64417(9) -0.00883(9) 0.09257(6) 0.0908(3) Uani 1 1 d . . . . .
Cl1 Cl 0.74235(10) 0.18378(12) 0.14950(7) 0.1121(5) Uani 1 1 d . . . . .
C38 C 0.7451(3) 0.0693(3) 0.1005(2) 0.0798(11) Uani 1 1 d . . . . .
H38A H 0.797427 0.024116 0.120589 0.096 Uiso 1 1 calc R U . . .
H38B H 0.754384 0.091316 0.055460 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2738(9) . ?
Ru1 P2 2.2752(10) . ?
Ru1 C4 2.277(2) . ?
Ru1 C1 2.000(3) . ?
Ru1 C5 2.284(2) . ?
Ru1 C8 2.234(3) . ?
Ru1 C7 2.238(3) . ?
Ru1 C6 2.264(3) . ?
P1 C14 1.828(3) . ?
P1 C20 1.841(3) . ?
P1 C2 1.856(3) . ?
P2 C32 1.827(3) . ?
P2 C26 1.836(3) . ?
P2 C3 1.840(3) . ?
C4 C5 1.429(4) . ?
C4 C8 1.425(4) . ?
C4 C9 1.503(4) . ?
C14 C15 1.391(4) . ?
C14 C19 1.392(4) . ?
N1 C1 1.149(3) . ?
C32 C33 1.392(4) . ?
C32 C37 1.391(4) . ?
C5 C6 1.432(4) . ?
C5 C10 1.503(4) . ?
C26 C27 1.382(4) . ?
C26 C31 1.390(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(4) . ?
C8 C7 1.434(4) . ?
C8 C13 1.495(4) . ?
C7 C6 1.412(4) . ?
C7 C12 1.502(4) . ?
C6 C11 1.503(4) . ?
C25 H25 0.9300 . ?
C25 C20 1.395(4) . ?
C25 C24 1.378(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.523(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.386(4) . ?
C20 C21 1.376(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.382(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.368(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.387(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.369(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.366(5) . ?
C29 C30 1.369(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.388(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(4) . ?
C28 H28 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.371(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C22 H22 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C36 1.376(5) . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.361(6) . ?
C36 H36 0.9300 . ?
C17 H17 0.9300 . ?
Cl2 C38 1.743(4) . ?
Cl1 C38 1.706(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

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
P1 Ru1 P2 82.35(2) . . ?
P1 Ru1 C4 139.62(7) . . ?
P1 Ru1 C5 107.18(7) . . ?
P2 Ru1 C4 102.99(7) . . ?
P2 Ru1 C5 122.62(7) . . ?
C4 Ru1 C5 36.51(9) . . ?
C1 Ru1 P1 89.31(8) . . ?
C1 Ru1 P2 83.17(7) . . ?
C1 Ru1 C4 130.93(10) . . ?
C1 Ru1 C5 150.34(10) . . ?
C1 Ru1 C8 95.86(10) . . ?
C1 Ru1 C7 89.10(10) . . ?
C1 Ru1 C6 117.03(10) . . ?
C8 Ru1 P1 163.04(7) . . ?
C8 Ru1 P2 114.26(8) . . ?
C8 Ru1 C4 36.81(10) . . ?
C8 Ru1 C5 61.76(10) . . ?
C8 Ru1 C7 37.40(10) . . ?
C8 Ru1 C6 61.88(10) . . ?
C7 Ru1 P1 126.95(8) . . ?
C7 Ru1 P2 149.71(8) . . ?
C7 Ru1 C4 61.20(10) . . ?
C7 Ru1 C5 61.25(10) . . ?
C7 Ru1 C6 36.55(10) . . ?
C6 Ru1 P1 101.41(7) . . ?
C6 Ru1 P2 159.29(7) . . ?
C6 Ru1 C4 61.00(10) . . ?
C6 Ru1 C5 36.72(9) . . ?
C14 P1 Ru1 116.83(8) . . ?
C14 P1 C20 100.12(11) . . ?
C14 P1 C2 103.76(13) . . ?
C20 P1 Ru1 119.74(9) . . ?
C20 P1 C2 103.19(13) . . ?
C2 P1 Ru1 111.14(9) . . ?
C32 P2 Ru1 117.91(9) . . ?
C32 P2 C26 102.15(12) . . ?
C32 P2 C3 105.69(12) . . ?
C26 P2 Ru1 120.00(9) . . ?
C26 P2 C3 101.69(12) . . ?
C3 P2 Ru1 107.50(9) . . ?
C5 C4 Ru1 72.01(14) . . ?
C5 C4 C9 126.2(2) . . ?
C8 C4 Ru1 69.95(14) . . ?
C8 C4 C5 108.7(2) . . ?
C8 C4 C9 124.4(2) . . ?
C9 C4 Ru1 131.78(19) . . ?
C15 C14 P1 120.8(2) . . ?
C15 C14 C19 117.6(3) . . ?
C19 C14 P1 121.4(2) . . ?
N1 C1 Ru1 174.7(2) . . ?
C33 C32 P2 121.5(2) . . ?
C37 C32 P2 119.8(2) . . ?
C37 C32 C33 118.6(3) . . ?
C4 C5 Ru1 71.48(14) . . ?
C4 C5 C6 107.3(2) . . ?
C4 C5 C10 127.1(2) . . ?
C6 C5 Ru1 70.85(14) . . ?
C6 C5 C10 124.7(2) . . ?
C10 C5 Ru1 131.60(19) . . ?
C27 C26 P2 119.4(2) . . ?
C27 C26 C31 118.3(3) . . ?
C31 C26 P2 122.2(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C4 C8 Ru1 73.24(14) . . ?
C4 C8 C7 107.0(2) . . ?
C4 C8 C13 126.0(3) . . ?
C7 C8 Ru1 71.44(15) . . ?
C7 C8 C13 126.5(3) . . ?
C13 C8 Ru1 126.6(2) . . ?
C8 C7 Ru1 71.16(15) . . ?
C8 C7 C12 125.3(3) . . ?
C6 C7 Ru1 72.72(15) . . ?
C6 C7 C8 108.7(2) . . ?
C6 C7 C12 125.7(3) . . ?
C12 C7 Ru1 127.1(2) . . ?
C5 C6 Ru1 72.43(14) . . ?
C5 C6 C11 124.8(3) . . ?
C7 C6 Ru1 70.73(14) . . ?
C7 C6 C5 108.2(2) . . ?
C7 C6 C11 126.2(3) . . ?
C11 C6 Ru1 130.6(2) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C20 120.6(3) . . ?
P2 C3 H3A 110.3 . . ?
P2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?
C2 C3 P2 107.29(18) . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C25 C20 P1 120.8(2) . . ?
C21 C20 P1 120.4(2) . . ?
C21 C20 C25 118.6(3) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
C3 C2 P1 110.63(18) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 H36 120.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
Cl2 C38 H38A 109.0 . . ?
Cl2 C38 H38B 109.0 . . ?
Cl1 C38 Cl2 113.0(2) . . ?
Cl1 C38 H38A 109.0 . . ?
Cl1 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?

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 P1 C14 C15 -94.9(2) . . . . ?
Ru1 P1 C14 C19 79.3(2) . . . . ?
Ru1 P1 C20 C25 -172.73(19) . . . . ?
Ru1 P1 C20 C21 10.3(3) . . . . ?
Ru1 P1 C2 C3 17.4(2) . . . . ?
Ru1 P2 C32 C33 89.6(2) . . . . ?
Ru1 P2 C32 C37 -85.4(2) . . . . ?
Ru1 P2 C26 C27 7.3(3) . . . . ?
Ru1 P2 C26 C31 -171.2(2) . . . . ?
Ru1 P2 C3 C2 50.3(2) . . . . ?
Ru1 C4 C5 C6 62.19(17) . . . . ?
Ru1 C4 C5 C10 -128.6(3) . . . . ?
Ru1 C4 C8 C7 -63.90(17) . . . . ?
Ru1 C4 C8 C13 123.4(3) . . . . ?
Ru1 C5 C6 C7 62.06(18) . . . . ?
Ru1 C5 C6 C11 -127.7(3) . . . . ?
Ru1 C8 C7 C6 -63.45(18) . . . . ?
Ru1 C8 C7 C12 122.7(3) . . . . ?
Ru1 C7 C6 C5 -63.15(18) . . . . ?
Ru1 C7 C6 C11 126.8(3) . . . . ?
P1 C14 C15 C16 173.7(2) . . . . ?
P1 C14 C19 C18 -175.2(3) . . . . ?
P1 C20 C21 C22 177.3(2) . . . . ?
P2 C32 C33 C34 -175.5(2) . . . . ?
P2 C32 C37 C36 174.0(3) . . . . ?
P2 C26 C27 C28 179.2(2) . . . . ?
P2 C26 C31 C30 178.6(2) . . . . ?
P2 C3 C2 P1 -41.8(2) . . . . ?
C4 C5 C6 Ru1 -62.60(17) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C4 C5 C6 C11 169.7(3) . . . . ?
C4 C8 C7 Ru1 65.11(17) . . . . ?
C4 C8 C7 C6 1.7(3) . . . . ?
C4 C8 C7 C12 -172.2(3) . . . . ?
C14 P1 C20 C25 58.2(2) . . . . ?
C14 P1 C20 C21 -118.8(2) . . . . ?
C14 P1 C2 C3 143.8(2) . . . . ?
C14 C15 C16 C17 2.2(5) . . . . ?
C14 C19 C18 C17 0.8(6) . . . . ?
C32 P2 C26 C27 -125.3(2) . . . . ?
C32 P2 C26 C31 56.2(3) . . . . ?
C32 P2 C3 C2 177.10(18) . . . . ?
C32 C33 C34 C35 1.5(5) . . . . ?
C32 C37 C36 C35 1.7(5) . . . . ?
C5 C4 C8 Ru1 61.91(18) . . . . ?
C5 C4 C8 C7 -2.0(3) . . . . ?
C5 C4 C8 C13 -174.7(3) . . . . ?
C26 P2 C32 C33 -136.5(2) . . . . ?
C26 P2 C32 C37 48.5(2) . . . . ?
C26 P2 C3 C2 -76.6(2) . . . . ?
C26 C27 C28 C29 3.2(5) . . . . ?
C26 C31 C30 C29 1.2(5) . . . . ?
C33 C32 C37 C36 -1.1(4) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C8 C4 C5 Ru1 -60.61(17) . . . . ?
C8 C4 C5 C6 1.6(3) . . . . ?
C8 C4 C5 C10 170.7(3) . . . . ?
C8 C7 C6 Ru1 62.45(18) . . . . ?
C8 C7 C6 C5 -0.7(3) . . . . ?
C8 C7 C6 C11 -170.8(3) . . . . ?
C25 C20 C21 C22 0.3(4) . . . . ?
C25 C24 C23 C22 0.6(6) . . . . ?
C3 P2 C32 C33 -30.5(2) . . . . ?
C3 P2 C32 C37 154.5(2) . . . . ?
C3 P2 C26 C27 125.6(2) . . . . ?
C3 P2 C26 C31 -52.9(3) . . . . ?
C15 C14 C19 C18 -0.7(5) . . . . ?
C15 C16 C17 C18 -2.1(6) . . . . ?
C10 C5 C6 Ru1 127.9(3) . . . . ?
C10 C5 C6 C7 -170.0(2) . . . . ?
C10 C5 C6 C11 0.2(4) . . . . ?
C27 C26 C31 C30 0.1(4) . . . . ?
C20 P1 C14 C15 36.0(2) . . . . ?
C20 P1 C14 C19 -149.8(2) . . . . ?
C20 P1 C2 C3 -112.1(2) . . . . ?
C20 C25 C24 C23 0.1(5) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C31 C26 C27 C28 -2.3(4) . . . . ?
C2 P1 C14 C15 142.4(2) . . . . ?
C2 P1 C14 C19 -43.4(3) . . . . ?
C2 P1 C20 C25 -48.6(2) . . . . ?
C2 P1 C20 C21 134.4(2) . . . . ?
C9 C4 C5 Ru1 129.1(3) . . . . ?
C9 C4 C5 C6 -168.7(3) . . . . ?
C9 C4 C5 C10 0.4(4) . . . . ?
C9 C4 C8 Ru1 -127.6(3) . . . . ?
C9 C4 C8 C7 168.5(2) . . . . ?
C9 C4 C8 C13 -4.2(4) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C37 C32 C33 C34 -0.5(4) . . . . ?
C24 C25 C20 P1 -177.6(2) . . . . ?
C24 C25 C20 C21 -0.6(4) . . . . ?
C24 C23 C22 C21 -0.9(6) . . . . ?
C19 C14 C15 C16 -0.7(4) . . . . ?
C19 C18 C17 C16 0.7(6) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C12 C7 C6 Ru1 -123.7(3) . . . . ?
C12 C7 C6 C5 173.2(3) . . . . ?
C12 C7 C6 C11 3.1(4) . . . . ?
C13 C8 C7 Ru1 -122.2(3) . . . . ?
C13 C8 C7 C6 174.3(3) . . . . ?
C13 C8 C7 C12 0.4(4) . . . . ?
C30 C29 C28 C27 -1.9(5) . . . . ?

_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_cprudppecn
_database_code_depnum_ccdc_archive 'CCDC 2202526'
loop_
_audit_author_name
_audit_author_address
'Yong He'
;FUJIAN
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H29 N P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C33 H31 Cl2 N P2 Ru'
_chemical_formula_weight         675.50
_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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.923(2)
_cell_length_b                   9.1065(14)
_cell_length_c                   25.677(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.032(3)
_cell_angle_gamma                90
_cell_volume                     3021.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11710
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      34.7
_cell_measurement_theta_min      2.2
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.825
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27620
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         2.373
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5360
_reflns_number_total             5691
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+2.4252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C32(H32), C7(H7), C10(H10), C8(H8), C13(H13), C26(H26), C20(H20),
 C28(H28), C6(H6), C23(H23), C11(H11), C22(H22), C5(H5), C4(H4), C24(H24),
 C31(H31), C12(H12), C30(H30), C19(H19), C16(H16), C25(H25), C18(H18), C29(H29),
  C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.55146(2) 0.82958(2) 0.61743(2) 0.02539(8) Uani 1 1 d . . . . .
P2 P 0.63983(5) 0.61974(7) 0.63477(3) 0.02752(15) Uani 1 1 d . . . . .
P1 P 0.42081(5) 0.66954(7) 0.60258(2) 0.02678(15) Uani 1 1 d . . . . .
Cl2 Cl 0.20399(10) 0.27902(18) 0.62956(5) 0.0982(4) Uani 1 1 d . . . . .
Cl1 Cl 0.07489(12) 0.0679(2) 0.57396(9) 0.1429(7) Uani 1 1 d . . . . .
C1 C 0.5919(2) 0.7990(3) 0.54278(11) 0.0319(6) Uani 1 1 d . . . . .
C9 C 0.33684(19) 0.7000(3) 0.54624(10) 0.0309(5) Uani 1 1 d . . . . .
N1 N 0.6155(2) 0.7849(3) 0.49989(10) 0.0462(6) Uani 1 1 d . . . . .
C21 C 0.62750(19) 0.5420(3) 0.70068(10) 0.0332(6) Uani 1 1 d . . . . .
C27 C 0.7799(2) 0.6075(3) 0.62316(10) 0.0343(6) Uani 1 1 d . . . . .
C14 C 0.2663(2) 0.5930(3) 0.53041(11) 0.0398(6) Uani 1 1 d . . . . .
H14 H 0.268396 0.499895 0.545288 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3237(2) 0.6675(3) 0.65475(10) 0.0319(6) Uani 1 1 d . . . . .
C32 C 0.8267(2) 0.7033(4) 0.58833(13) 0.0443(7) Uani 1 1 d . . . . .
H32 H 0.787299 0.775398 0.572006 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6102(2) 0.9804(3) 0.68039(11) 0.0414(7) Uani 1 1 d . . . . .
H7 H 0.662459 0.953911 0.703463 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3328(2) 0.8369(3) 0.52313(11) 0.0385(6) Uani 1 1 d . . . . .
H10 H 0.380638 0.908531 0.532549 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6246(2) 1.0499(3) 0.63223(11) 0.0423(7) Uani 1 1 d . . . . .
H8 H 0.687754 1.076743 0.617772 0.051 Uiso 1 1 calc R U . . .
C3 C 0.58590(19) 0.4764(3) 0.59214(11) 0.0332(6) Uani 1 1 d . . . . .
H3A H 0.605728 0.495018 0.556310 0.040 Uiso 1 1 calc R U . . .
H3B H 0.612803 0.381139 0.602213 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4677(2) 0.4774(3) 0.59703(11) 0.0350(6) Uani 1 1 d . . . . .
H2A H 0.447043 0.422085 0.627585 0.042 Uiso 1 1 calc R U . . .
H2B H 0.437066 0.431219 0.566670 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1932(2) 0.6249(4) 0.49262(12) 0.0480(8) Uani 1 1 d . . . . .
H13 H 0.147320 0.552477 0.481714 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6286(3) 0.6349(4) 0.74321(12) 0.0481(7) Uani 1 1 d . . . . .
H26 H 0.637690 0.735128 0.738057 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3410(3) 0.5953(4) 0.70114(13) 0.0550(9) Uani 1 1 d . . . . .
H20 H 0.400815 0.539703 0.705350 0.066 Uiso 1 1 calc R U . . .
C28 C 0.8412(2) 0.5031(4) 0.64759(13) 0.0514(8) Uani 1 1 d . . . . .
H28 H 0.811731 0.438611 0.671439 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5036(2) 0.9574(3) 0.68806(12) 0.0460(7) Uani 1 1 d . . . . .
H6 H 0.473022 0.912332 0.716688 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6028(3) 0.3404(4) 0.76026(15) 0.0580(9) Uani 1 1 d . . . . .
H23 H 0.594364 0.240246 0.765863 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2580(2) 0.8685(4) 0.48599(12) 0.0486(7) Uani 1 1 d . . . . .
H11 H 0.255098 0.961453 0.471084 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6145(2) 0.3925(3) 0.70992(13) 0.0467(7) Uani 1 1 d . . . . .
H22 H 0.613590 0.327167 0.682097 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4517(3) 1.0154(3) 0.64414(14) 0.0513(8) Uani 1 1 d . . . . .
H5 H 0.380425 1.015947 0.639048 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5259(3) 1.0722(3) 0.60943(13) 0.0493(8) Uani 1 1 d . . . . .
H4 H 0.512572 1.116161 0.577433 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6035(3) 0.4334(4) 0.80141(14) 0.0579(9) Uani 1 1 d . . . . .
H24 H 0.595116 0.397135 0.835006 0.069 Uiso 1 1 calc R U . . .
C31 C 0.9318(3) 0.6924(4) 0.57767(15) 0.0571(9) Uani 1 1 d . . . . .
H31 H 0.962179 0.756379 0.553932 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1882(2) 0.7625(4) 0.47119(12) 0.0502(8) Uani 1 1 d . . . . .
H12 H 0.137565 0.784258 0.446627 0.060 Uiso 1 1 calc R U . . .
C30 C 0.9910(2) 0.5877(5) 0.60201(16) 0.0646(11) Uani 1 1 d . . . . .
H30 H 1.061397 0.580790 0.594817 0.077 Uiso 1 1 calc R U . . .
C19 C 0.2701(3) 0.6047(5) 0.74172(14) 0.0707(11) Uani 1 1 d . . . . .
H19 H 0.282277 0.554151 0.772580 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2341(2) 0.7512(4) 0.65019(12) 0.0446(7) Uani 1 1 d . . . . .
H16 H 0.220648 0.800882 0.619277 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6166(3) 0.5817(4) 0.79339(13) 0.0605(9) Uani 1 1 d . . . . .
H25 H 0.617384 0.645981 0.821543 0.073 Uiso 1 1 calc R U . . .
C18 C 0.1824(3) 0.6878(4) 0.73661(15) 0.0614(10) Uani 1 1 d . . . . .
H18 H 0.135334 0.694216 0.763883 0.074 Uiso 1 1 calc R U . . .
C29 C 0.9465(3) 0.4940(5) 0.63671(16) 0.0669(11) Uani 1 1 d . . . . .
H29 H 0.986714 0.423413 0.653280 0.080 Uiso 1 1 calc R U . . .
C17 C 0.1648(2) 0.7614(4) 0.69101(14) 0.0557(9) Uani 1 1 d . . . . .
H17 H 0.105654 0.818813 0.687452 0.067 Uiso 1 1 calc R U . . .
C33 C 0.1686(5) 0.1954(8) 0.5715(2) 0.132(3) Uani 1 1 d . . . . .
H33A H 0.146682 0.271606 0.547507 0.159 Uiso 1 1 calc R U . . .
H33B H 0.229839 0.149918 0.556743 0.159 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.2700(7) . ?
Ru1 P1 2.2625(7) . ?
Ru1 C1 2.007(3) . ?
Ru1 C7 2.253(3) . ?
Ru1 C8 2.250(3) . ?
Ru1 C6 2.242(3) . ?
Ru1 C5 2.235(3) . ?
Ru1 C4 2.243(3) . ?
P2 C21 1.841(3) . ?
P2 C27 1.838(3) . ?
P2 C3 1.840(3) . ?
P1 C9 1.829(3) . ?
P1 C15 1.836(3) . ?
P1 C2 1.857(3) . ?
Cl2 C33 1.735(6) . ?
Cl1 C33 1.679(6) . ?
C1 N1 1.150(4) . ?
C9 C14 1.394(4) . ?
C9 C10 1.382(4) . ?
C21 C26 1.381(4) . ?
C21 C22 1.392(4) . ?
C27 C32 1.388(4) . ?
C27 C28 1.388(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.385(4) . ?
C15 C20 1.379(4) . ?
C15 C16 1.391(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.390(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.402(4) . ?
C7 C6 1.407(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(4) . ?
C8 H8 0.9300 . ?
C8 C4 1.418(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.533(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.371(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.385(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.391(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.415(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(5) . ?
C23 C24 1.354(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(5) . ?
C22 H22 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.408(5) . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.377(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.373(6) . ?
C12 H12 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.362(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.368(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(4) . ?
C25 H25 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.368(5) . ?
C29 H29 0.9300 . ?
C17 H17 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

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
P1 Ru1 P2 82.31(3) . . ?
C1 Ru1 P2 86.51(8) . . ?
C1 Ru1 P1 86.82(8) . . ?
C1 Ru1 C7 133.01(11) . . ?
C1 Ru1 C8 100.10(11) . . ?
C1 Ru1 C6 156.47(11) . . ?
C1 Ru1 C5 123.28(12) . . ?
C1 Ru1 C4 95.02(11) . . ?
C7 Ru1 P2 101.73(8) . . ?
C7 Ru1 P1 139.89(8) . . ?
C8 Ru1 P2 120.43(9) . . ?
C8 Ru1 P1 156.36(9) . . ?
C8 Ru1 C7 36.27(11) . . ?
C6 Ru1 P2 114.66(9) . . ?
C6 Ru1 P1 105.34(9) . . ?
C6 Ru1 C7 36.49(11) . . ?
C6 Ru1 C8 61.08(11) . . ?
C6 Ru1 C4 61.46(12) . . ?
C5 Ru1 P2 150.14(10) . . ?
C5 Ru1 P1 96.24(9) . . ?
C5 Ru1 C7 60.82(12) . . ?
C5 Ru1 C8 61.01(12) . . ?
C5 Ru1 C6 36.83(12) . . ?
C5 Ru1 C4 36.64(13) . . ?
C4 Ru1 P2 157.09(9) . . ?
C4 Ru1 P1 120.59(9) . . ?
C4 Ru1 C7 60.98(11) . . ?
C4 Ru1 C8 36.78(12) . . ?
C21 P2 Ru1 117.38(9) . . ?
C27 P2 Ru1 120.98(10) . . ?
C27 P2 C21 102.20(12) . . ?
C27 P2 C3 103.48(12) . . ?
C3 P2 Ru1 106.86(9) . . ?
C3 P2 C21 103.96(13) . . ?
C9 P1 Ru1 118.56(9) . . ?
C9 P1 C15 99.96(12) . . ?
C9 P1 C2 105.98(12) . . ?
C15 P1 Ru1 113.20(9) . . ?
C15 P1 C2 105.63(12) . . ?
C2 P1 Ru1 112.11(9) . . ?
N1 C1 Ru1 178.4(2) . . ?
C14 C9 P1 120.8(2) . . ?
C10 C9 P1 119.9(2) . . ?
C10 C9 C14 118.8(3) . . ?
C26 C21 P2 119.4(2) . . ?
C26 C21 C22 117.7(3) . . ?
C22 C21 P2 122.9(2) . . ?
C32 C27 P2 119.7(2) . . ?
C28 C27 P2 122.1(2) . . ?
C28 C27 C32 118.2(3) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C20 C15 P1 121.6(2) . . ?
C20 C15 C16 118.0(3) . . ?
C16 C15 P1 120.1(2) . . ?
C27 C32 H32 119.7 . . ?
C27 C32 C31 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
Ru1 C7 H7 122.9 . . ?
C8 C7 Ru1 71.76(16) . . ?
C8 C7 H7 125.6 . . ?
C8 C7 C6 108.7(3) . . ?
C6 C7 Ru1 71.34(16) . . ?
C6 C7 H7 125.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
Ru1 C8 H8 122.4 . . ?
C7 C8 Ru1 71.97(16) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C4 108.0(3) . . ?
C4 C8 Ru1 71.35(16) . . ?
C4 C8 H8 126.0 . . ?
P2 C3 H3A 109.9 . . ?
P2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C2 C3 P2 108.92(17) . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
P1 C2 H2A 109.7 . . ?
P1 C2 H2B 109.7 . . ?
C3 C2 P1 109.69(18) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C21 C26 H26 119.3 . . ?
C21 C26 C25 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C15 C20 H20 119.6 . . ?
C15 C20 C19 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
Ru1 C6 H6 121.9 . . ?
C7 C6 Ru1 72.17(16) . . ?
C7 C6 H6 126.4 . . ?
C7 C6 C5 107.3(3) . . ?
C5 C6 Ru1 71.33(17) . . ?
C5 C6 H6 126.4 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
Ru1 C5 H5 122.2 . . ?
C6 C5 Ru1 71.83(16) . . ?
C6 C5 H5 125.7 . . ?
C4 C5 Ru1 71.98(17) . . ?
C4 C5 C6 108.6(3) . . ?
C4 C5 H5 125.7 . . ?
Ru1 C4 H4 122.2 . . ?
C8 C4 Ru1 71.87(16) . . ?
C8 C4 H4 126.3 . . ?
C5 C4 Ru1 71.38(17) . . ?
C5 C4 C8 107.4(3) . . ?
C5 C4 H4 126.3 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.8 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
Cl2 C33 H33A 107.9 . . ?
Cl2 C33 H33B 107.9 . . ?
Cl1 C33 Cl2 117.4(3) . . ?
Cl1 C33 H33A 107.9 . . ?
Cl1 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?

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 P2 C21 C26 -41.4(3) . . . . ?
Ru1 P2 C21 C22 137.1(2) . . . . ?
Ru1 P2 C27 C32 -21.8(3) . . . . ?
Ru1 P2 C27 C28 159.2(2) . . . . ?
Ru1 P2 C3 C2 -49.8(2) . . . . ?
Ru1 P1 C9 C14 169.52(19) . . . . ?
Ru1 P1 C9 C10 -19.2(2) . . . . ?
Ru1 P1 C15 C20 -77.8(3) . . . . ?
Ru1 P1 C15 C16 96.1(2) . . . . ?
Ru1 P1 C2 C3 -12.1(2) . . . . ?
Ru1 C7 C8 C4 62.64(19) . . . . ?
Ru1 C7 C6 C5 -63.1(2) . . . . ?
Ru1 C8 C4 C5 63.0(2) . . . . ?
Ru1 C6 C5 C4 -63.0(2) . . . . ?
Ru1 C5 C4 C8 -63.3(2) . . . . ?
P2 C21 C26 C25 178.1(3) . . . . ?
P2 C21 C22 C23 -178.2(2) . . . . ?
P2 C27 C32 C31 -177.7(2) . . . . ?
P2 C27 C28 C29 178.0(3) . . . . ?
P2 C3 C2 P1 38.2(2) . . . . ?
P1 C9 C14 C13 170.7(2) . . . . ?
P1 C9 C10 C11 -169.6(2) . . . . ?
P1 C15 C20 C19 174.8(3) . . . . ?
P1 C15 C16 C17 -174.1(3) . . . . ?
C9 P1 C15 C20 155.1(3) . . . . ?
C9 P1 C15 C16 -31.0(3) . . . . ?
C9 P1 C2 C3 118.66(19) . . . . ?
C9 C14 C13 C12 -1.3(4) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C21 P2 C27 C32 -154.6(2) . . . . ?
C21 P2 C27 C28 26.5(3) . . . . ?
C21 P2 C3 C2 75.0(2) . . . . ?
C21 C26 C25 C24 0.2(5) . . . . ?
C27 P2 C21 C26 93.5(2) . . . . ?
C27 P2 C21 C22 -88.1(3) . . . . ?
C27 P2 C3 C2 -178.55(19) . . . . ?
C27 C32 C31 C30 -0.8(5) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C14 C9 C10 C11 1.9(4) . . . . ?
C14 C13 C12 C11 2.1(5) . . . . ?
C15 P1 C9 C14 -67.0(2) . . . . ?
C15 P1 C9 C10 104.3(2) . . . . ?
C15 P1 C2 C3 -135.85(19) . . . . ?
C15 C20 C19 C18 -1.0(6) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C32 C27 C28 C29 -0.9(5) . . . . ?
C32 C31 C30 C29 0.1(6) . . . . ?
C7 C8 C4 Ru1 -63.04(19) . . . . ?
C7 C8 C4 C5 -0.1(3) . . . . ?
C7 C6 C5 Ru1 63.7(2) . . . . ?
C7 C6 C5 C4 0.7(3) . . . . ?
C10 C9 C14 C13 -0.7(4) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C8 C7 C6 Ru1 62.4(2) . . . . ?
C8 C7 C6 C5 -0.7(3) . . . . ?
C3 P2 C21 C26 -159.1(2) . . . . ?
C3 P2 C21 C22 19.3(3) . . . . ?
C3 P2 C27 C32 97.6(2) . . . . ?
C3 P2 C27 C28 -81.3(3) . . . . ?
C2 P1 C9 C14 42.5(2) . . . . ?
C2 P1 C9 C10 -146.2(2) . . . . ?
C2 P1 C15 C20 45.3(3) . . . . ?
C2 P1 C15 C16 -140.9(2) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
C20 C15 C16 C17 0.0(5) . . . . ?
C20 C19 C18 C17 0.3(7) . . . . ?
C28 C27 C32 C31 1.2(5) . . . . ?
C6 C7 C8 Ru1 -62.1(2) . . . . ?
C6 C7 C8 C4 0.5(3) . . . . ?
C6 C5 C4 Ru1 62.9(2) . . . . ?
C6 C5 C4 C8 -0.4(3) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C24 C23 C22 C21 0.2(5) . . . . ?
C31 C30 C29 C28 0.3(6) . . . . ?
C19 C18 C17 C16 0.6(6) . . . . ?
C16 C15 C20 C19 0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
