# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1553115'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H49 F6 Fe N4 O P Ru'
_chemical_formula_weight         951.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2798(9)
_cell_length_b                   12.5670(10)
_cell_length_c                   16.933(2)
_cell_angle_alpha                102.774(8)
_cell_angle_beta                 99.633(7)
_cell_angle_gamma                92.700(7)
_cell_volume                     2095.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.0(1)
_cell_measurement_reflns_used    2857
_cell_measurement_theta_min      4
_cell_measurement_theta_max      71

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.620
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_diffrn_ambient_temperature      120.0(1)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2673
_diffrn_reflns_number            14713
_diffrn_reflns_av_unetI/netI     0.1509
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.620
_diffrn_reflns_theta_max         70.745
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7815
_reflns_number_gt                5226
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 2012)'
_computing_publication_material  'WINGX Publications Routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7815
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.892
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.04618(9) 0.42220(7) 0.78388(6) 0.0282(2) Uani 1 1 d . . . . .
Ru1 Ru 0.35817(5) 0.17923(3) 0.81633(3) 0.02674(12) Uani 1 1 d . . . . .
N1 N 0.3100(5) 0.3356(4) 0.8103(3) 0.0309(11) Uani 1 1 d . . . . .
N2 N 0.1590(5) 0.2101(4) 0.8032(3) 0.0286(10) Uani 1 1 d . . . . .
N3 N 0.1154(5) 0.4328(4) 0.6209(3) 0.0349(11) Uani 1 1 d . . . . .
N4 N 0.3514(5) 0.1357(4) 0.6282(3) 0.0333(11) Uani 1 1 d . . . . .
O1 O -0.1784(5) 0.2644(4) 0.7041(3) 0.0463(11) Uani 1 1 d . . . . .
C1 C 0.1802(6) 0.3166(4) 0.8009(4) 0.0310(13) Uani 1 1 d . . . . .
C2 C 0.0112(7) 0.5902(5) 0.8085(5) 0.0434(17) Uani 1 1 d . . . . .
H2 H -0.0062 0.6309 0.7689 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1386(7) 0.5771(5) 0.8526(4) 0.0402(15) Uani 1 1 d . . . . .
H3 H 0.2192 0.6088 0.8471 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1204(7) 0.5074(5) 0.9062(4) 0.0403(15) Uani 1 1 d . . . . .
H4 H 0.1870 0.4852 0.9418 0.048 Uiso 1 1 calc R U . . .
C5 C -0.0167(7) 0.4779(5) 0.8959(4) 0.0375(14) Uani 1 1 d . . . . .
H5 H -0.0560 0.4323 0.9234 0.045 Uiso 1 1 calc R U . . .
C6 C -0.0838(7) 0.5292(5) 0.8369(4) 0.0411(15) Uani 1 1 d . . . . .
H6 H -0.1751 0.5240 0.8194 0.049 Uiso 1 1 calc R U . . .
C7 C -0.0850(6) 0.3225(5) 0.7369(4) 0.0342(13) Uani 1 1 d . . . . .
C8 C 0.3867(6) 0.4304(5) 0.8019(4) 0.0377(14) Uani 1 1 d . . . . .
H8A H 0.4097 0.4815 0.8544 0.057 Uiso 1 1 calc R U . . .
H8B H 0.3354 0.4646 0.7632 0.057 Uiso 1 1 calc R U . . .
H8C H 0.4660 0.4082 0.7825 0.057 Uiso 1 1 calc R U . . .
C9 C 0.0913(6) 0.4267(5) 0.6851(4) 0.0327(13) Uani 1 1 d . . . . .
C10 C 0.1492(6) 0.4461(5) 0.5473(4) 0.0341(13) Uani 1 1 d . . . . .
C11 C 0.1243(6) 0.3558(5) 0.4797(4) 0.0379(14) Uani 1 1 d . . . . .
C12 C 0.1614(7) 0.3702(6) 0.4074(4) 0.0469(17) Uani 1 1 d . . . . .
H12 H 0.1470 0.3118 0.3614 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2192(8) 0.4691(6) 0.4022(5) 0.0502(18) Uani 1 1 d . . . . .
H13 H 0.2442 0.4770 0.3534 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2398(7) 0.5563(6) 0.4703(4) 0.0441(16) Uani 1 1 d . . . . .
H14 H 0.2773 0.6231 0.4660 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2065(6) 0.5475(5) 0.5444(4) 0.0346(13) Uani 1 1 d . . . . .
C16 C 0.2334(7) 0.6405(5) 0.6202(5) 0.0478(17) Uani 1 1 d . . . . .
H16A H 0.1513 0.6588 0.6376 0.072 Uiso 1 1 calc R U . . .
H16B H 0.2752 0.7032 0.6078 0.072 Uiso 1 1 calc R U . . .
H16C H 0.2907 0.6185 0.6636 0.072 Uiso 1 1 calc R U . . .
C17 C 0.0586(8) 0.2488(6) 0.4870(5) 0.0513(18) Uani 1 1 d . . . . .
H17A H 0.1133 0.2211 0.5283 0.077 Uiso 1 1 calc R U . . .
H17B H 0.0470 0.1966 0.4351 0.077 Uiso 1 1 calc R U . . .
H17C H -0.0262 0.2610 0.5024 0.077 Uiso 1 1 calc R U . . .
C18 C 0.0519(5) 0.1483(4) 0.8178(4) 0.0270(12) Uani 1 1 d . . . . .
C19 C -0.0131(6) 0.0621(4) 0.7519(4) 0.0327(13) Uani 1 1 d . . . . .
C20 C -0.1034(6) -0.0119(5) 0.7686(5) 0.0422(16) Uani 1 1 d . . . . .
H20 H -0.1445 -0.0703 0.7265 0.051 Uiso 1 1 calc R U . . .
C21 C -0.1334(7) -0.0011(6) 0.8455(5) 0.0497(19) Uani 1 1 d . . . . .
H21 H -0.1935 -0.0519 0.8555 0.060 Uiso 1 1 calc R U . . .
C22 C -0.0735(7) 0.0861(5) 0.9083(5) 0.0435(16) Uani 1 1 d . . . . .
H22 H -0.0962 0.0943 0.9600 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0195(6) 0.1617(5) 0.8962(4) 0.0312(13) Uani 1 1 d . . . . .
C24 C 0.0864(6) 0.2502(5) 0.9694(4) 0.0359(14) Uani 1 1 d . . . . .
H24A H 0.1547 0.2914 0.9537 0.054 Uiso 1 1 calc R U . . .
H24B H 0.1247 0.2173 1.0129 0.054 Uiso 1 1 calc R U . . .
H24C H 0.0223 0.2981 0.9882 0.054 Uiso 1 1 calc R U . . .
C25 C 0.0186(6) 0.0503(5) 0.6676(4) 0.0375(14) Uani 1 1 d . . . . .
H25A H 0.0147 0.1196 0.6526 0.056 Uiso 1 1 calc R U . . .
H25B H -0.0446 -0.0028 0.6288 0.056 Uiso 1 1 calc R U . . .
H25C H 0.1059 0.0267 0.6671 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3490(6) 0.1531(5) 0.6971(4) 0.0309(12) Uani 1 1 d . . . . .
C27 C 0.3653(6) 0.1242(5) 0.5463(4) 0.0349(13) Uani 1 1 d . . . . .
C28 C 0.4151(6) 0.2159(5) 0.5228(4) 0.0349(13) Uani 1 1 d . . . . .
C29 C 0.4254(7) 0.2018(6) 0.4398(4) 0.0440(16) Uani 1 1 d . . . . .
H29 H 0.4563 0.2609 0.4214 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3907(7) 0.1025(6) 0.3854(4) 0.0466(17) Uani 1 1 d . . . . .
H30 H 0.4001 0.0951 0.3308 0.056 Uiso 1 1 calc R U . . .
C31 C 0.3415(6) 0.0120(6) 0.4100(4) 0.0416(15) Uani 1 1 d . . . . .
H31 H 0.3187 -0.0548 0.3721 0.050 Uiso 1 1 calc R U . . .
C32 C 0.3265(6) 0.0218(5) 0.4920(4) 0.0354(13) Uani 1 1 d . . . . .
C33 C 0.2669(7) -0.0722(5) 0.5187(4) 0.0447(16) Uani 1 1 d . . . . .
H33A H 0.3246 -0.0851 0.5658 0.067 Uiso 1 1 calc R U . . .
H33B H 0.2554 -0.1366 0.4746 0.067 Uiso 1 1 calc R U . . .
H33C H 0.1825 -0.0553 0.5330 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4536(7) 0.3234(6) 0.5843(5) 0.0462(16) Uani 1 1 d . . . . .
H34A H 0.3836 0.3412 0.6147 0.069 Uiso 1 1 calc R U . . .
H34B H 0.4689 0.3797 0.5559 0.069 Uiso 1 1 calc R U . . .
H34C H 0.5331 0.3179 0.6215 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3617(6) 0.0352(5) 0.8752(4) 0.0313(12) Uani 1 1 d . . . . .
C36 C 0.4590(6) 0.0274(5) 0.8238(4) 0.0333(13) Uani 1 1 d . . . . .
H36 H 0.4590 -0.0363 0.7835 0.040 Uiso 1 1 calc R U . . .
C37 C 0.5549(5) 0.1149(5) 0.8334(4) 0.0328(13) Uani 1 1 d . . . . .
H37 H 0.6163 0.1076 0.7984 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5621(5) 0.2130(5) 0.8936(4) 0.0338(13) Uani 1 1 d . . . . .
C39 C 0.4663(6) 0.2192(5) 0.9467(4) 0.0363(14) Uani 1 1 d . . . . .
H39 H 0.4680 0.2822 0.9879 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3712(6) 0.1334(5) 0.9379(4) 0.0344(13) Uani 1 1 d . . . . .
H40 H 0.3116 0.1401 0.9740 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2562(6) -0.0538(5) 0.8679(4) 0.0388(15) Uani 1 1 d . . . . .
H41 H 0.1757 -0.0190 0.8790 0.047 Uiso 1 1 calc R U . . .
C42 C 0.2976(7) -0.1162(5) 0.9354(5) 0.0449(16) Uani 1 1 d . . . . .
H42A H 0.3761 -0.1518 0.9260 0.067 Uiso 1 1 calc R U . . .
H42B H 0.2274 -0.1701 0.9341 0.067 Uiso 1 1 calc R U . . .
H42C H 0.3152 -0.0657 0.9883 0.067 Uiso 1 1 calc R U . . .
C43 C 0.2215(7) -0.1337(5) 0.7836(4) 0.0426(15) Uani 1 1 d . . . . .
H43A H 0.2071 -0.0933 0.7414 0.064 Uiso 1 1 calc R U . . .
H43B H 0.1425 -0.1791 0.7811 0.064 Uiso 1 1 calc R U . . .
H43C H 0.2931 -0.1788 0.7753 0.064 Uiso 1 1 calc R U . . .
C44 C 0.6645(8) 0.3060(6) 0.9019(5) 0.0540(19) Uani 1 1 d . . . . .
H44A H 0.6935 0.3011 0.8503 0.081 Uiso 1 1 calc R U . . .
H44B H 0.7387 0.3020 0.9436 0.081 Uiso 1 1 calc R U . . .
H44C H 0.6267 0.3744 0.9171 0.081 Uiso 1 1 calc R U . . .
P1 P 0.59564(15) 0.70259(12) 0.80666(10) 0.0311(3) Uani 1 1 d . . . . .
F1 F 0.6557(4) 0.6485(4) 0.8805(3) 0.0559(11) Uani 1 1 d . . . . .
F2 F 0.5324(4) 0.7583(3) 0.7346(2) 0.0510(10) Uani 1 1 d . . . . .
F3 F 0.7393(4) 0.7241(3) 0.7867(3) 0.0516(11) Uani 1 1 d . . . . .
F4 F 0.4514(3) 0.6817(3) 0.8265(2) 0.0412(9) Uani 1 1 d . . . . .
F5 F 0.5784(4) 0.5865(3) 0.7440(3) 0.0569(12) Uani 1 1 d . . . . .
F6 F 0.6133(4) 0.8198(3) 0.8701(2) 0.0459(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C7 1.750(7) . ?
Fe1 C9 1.821(6) . ?
Fe1 C1 1.987(6) . ?
Fe1 C5 2.091(6) . ?
Fe1 C4 2.105(6) . ?
Fe1 C6 2.106(6) . ?
Fe1 C2 2.119(6) . ?
Fe1 C3 2.122(6) . ?
Ru1 C26 1.958(6) . ?
Ru1 N1 2.069(5) . ?
Ru1 N2 2.086(5) . ?
Ru1 C37 2.211(6) . ?
Ru1 C36 2.231(6) . ?
Ru1 C39 2.235(6) . ?
Ru1 C40 2.241(6) . ?
Ru1 C38 2.245(5) . ?
Ru1 C35 2.250(5) . ?
Ru1 C1 2.595(6) . ?
N1 C1 1.321(8) . ?
N1 C8 1.444(8) . ?
N2 C1 1.356(7) . ?
N2 C18 1.404(7) . ?
N3 C9 1.172(8) . ?
N3 C10 1.390(8) . ?
N4 C26 1.144(8) . ?
N4 C27 1.393(8) . ?
O1 C7 1.157(8) . ?
C2 C6 1.422(10) . ?
C2 C3 1.430(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.421(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C15 1.394(9) . ?
C10 C11 1.401(9) . ?
C11 C12 1.387(10) . ?
C11 C17 1.516(10) . ?
C12 C13 1.379(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.509(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.398(9) . ?
C18 C19 1.420(8) . ?
C19 C20 1.390(9) . ?
C19 C25 1.494(9) . ?
C20 C21 1.366(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.510(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C32 1.402(9) . ?
C27 C28 1.402(9) . ?
C28 C29 1.399(10) . ?
C28 C34 1.501(9) . ?
C29 C30 1.369(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.397(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.401(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.496(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.425(9) . ?
C35 C40 1.425(9) . ?
C35 C41 1.491(9) . ?
C36 C37 1.404(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.406(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.433(9) . ?
C38 C44 1.502(9) . ?
C39 C40 1.386(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C43 1.528(10) . ?
C41 C42 1.539(9) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
P1 F5 1.585(4) . ?
P1 F3 1.593(4) . ?
P1 F4 1.597(4) . ?
P1 F2 1.599(4) . ?
P1 F1 1.602(5) . ?
P1 F6 1.603(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Fe1 C9 91.9(3) . . ?
C7 Fe1 C1 95.5(3) . . ?
C9 Fe1 C1 90.4(2) . . ?
C7 Fe1 C5 98.1(3) . . ?
C9 Fe1 C5 158.4(3) . . ?
C1 Fe1 C5 107.5(3) . . ?
C7 Fe1 C4 134.3(3) . . ?
C9 Fe1 C4 133.8(3) . . ?
C1 Fe1 C4 86.9(3) . . ?
C5 Fe1 C4 39.3(3) . . ?
C7 Fe1 C6 91.3(3) . . ?
C9 Fe1 C6 121.9(3) . . ?
C1 Fe1 C6 146.8(3) . . ?
C5 Fe1 C6 39.2(3) . . ?
C4 Fe1 C6 65.8(3) . . ?
C7 Fe1 C2 119.9(3) . . ?
C9 Fe1 C2 92.2(3) . . ?
C1 Fe1 C2 144.4(3) . . ?
C5 Fe1 C2 66.2(3) . . ?
C4 Fe1 C2 66.2(3) . . ?
C6 Fe1 C2 39.3(3) . . ?
C7 Fe1 C3 156.8(3) . . ?
C9 Fe1 C3 98.3(3) . . ?
C1 Fe1 C3 105.2(3) . . ?
C5 Fe1 C3 65.9(2) . . ?
C4 Fe1 C3 39.3(3) . . ?
C6 Fe1 C3 65.7(3) . . ?
C2 Fe1 C3 39.4(3) . . ?
C26 Ru1 N1 85.6(2) . . ?
C26 Ru1 N2 90.8(2) . . ?
N1 Ru1 N2 61.66(17) . . ?
C26 Ru1 C37 91.8(2) . . ?
N1 Ru1 C37 129.5(2) . . ?
N2 Ru1 C37 168.7(2) . . ?
C26 Ru1 C36 92.8(2) . . ?
N1 Ru1 C36 166.3(2) . . ?
N2 Ru1 C36 132.0(2) . . ?
C37 Ru1 C36 36.8(2) . . ?
C26 Ru1 C39 153.4(2) . . ?
N1 Ru1 C39 97.8(2) . . ?
N2 Ru1 C39 114.2(2) . . ?
C37 Ru1 C39 65.7(2) . . ?
C36 Ru1 C39 77.7(2) . . ?
C26 Ru1 C40 156.0(2) . . ?
N1 Ru1 C40 117.9(2) . . ?
N2 Ru1 C40 96.2(2) . . ?
C37 Ru1 C40 77.3(2) . . ?
C36 Ru1 C40 65.6(2) . . ?
C39 Ru1 C40 36.1(2) . . ?
C26 Ru1 C38 116.1(2) . . ?
N1 Ru1 C38 101.6(2) . . ?
N2 Ru1 C38 148.2(2) . . ?
C37 Ru1 C38 36.8(2) . . ?
C36 Ru1 C38 66.9(2) . . ?
C39 Ru1 C38 37.3(2) . . ?
C40 Ru1 C38 66.5(2) . . ?
C26 Ru1 C35 119.0(2) . . ?
N1 Ru1 C35 152.0(2) . . ?
N2 Ru1 C35 102.3(2) . . ?
C37 Ru1 C35 66.9(2) . . ?
C36 Ru1 C35 37.1(2) . . ?
C39 Ru1 C35 66.6(2) . . ?
C40 Ru1 C35 37.0(2) . . ?
C38 Ru1 C35 80.2(2) . . ?
C26 Ru1 C1 87.3(2) . . ?
N1 Ru1 C1 30.32(18) . . ?
N2 Ru1 C1 31.35(18) . . ?
C37 Ru1 C1 159.8(2) . . ?
C36 Ru1 C1 163.3(2) . . ?
C39 Ru1 C1 108.9(2) . . ?
C40 Ru1 C1 110.3(2) . . ?
C38 Ru1 C1 127.7(2) . . ?
C35 Ru1 C1 130.5(2) . . ?
C1 N1 C8 129.2(5) . . ?
C1 N1 Ru1 97.4(3) . . ?
C8 N1 Ru1 132.3(4) . . ?
C1 N2 C18 133.3(5) . . ?
C1 N2 Ru1 95.5(4) . . ?
C18 N2 Ru1 128.6(4) . . ?
C9 N3 C10 176.3(6) . . ?
C26 N4 C27 173.6(6) . . ?
N1 C1 N2 105.4(5) . . ?
N1 C1 Fe1 126.6(4) . . ?
N2 C1 Fe1 128.0(5) . . ?
N1 C1 Ru1 52.3(3) . . ?
N2 C1 Ru1 53.1(3) . . ?
Fe1 C1 Ru1 177.2(3) . . ?
C6 C2 C3 107.0(6) . . ?
C6 C2 Fe1 69.8(3) . . ?
C3 C2 Fe1 70.4(4) . . ?
C6 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
Fe1 C2 H2 124.9 . . ?
C4 C3 C2 108.1(6) . . ?
C4 C3 Fe1 69.7(3) . . ?
C2 C3 Fe1 70.2(3) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 125.7 . . ?
C5 C4 C3 108.0(6) . . ?
C5 C4 Fe1 69.8(4) . . ?
C3 C4 Fe1 71.0(4) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 124.8 . . ?
C6 C5 C4 108.3(6) . . ?
C6 C5 Fe1 71.0(3) . . ?
C4 C5 Fe1 70.9(4) . . ?
C6 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe1 C5 H5 123.9 . . ?
C5 C6 C2 108.7(6) . . ?
C5 C6 Fe1 69.8(3) . . ?
C2 C6 Fe1 70.9(4) . . ?
C5 C6 H6 125.7 . . ?
C2 C6 H6 125.7 . . ?
Fe1 C6 H6 125.3 . . ?
O1 C7 Fe1 173.6(6) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 Fe1 176.7(6) . . ?
N3 C10 C15 118.8(5) . . ?
N3 C10 C11 118.0(6) . . ?
C15 C10 C11 123.3(6) . . ?
C12 C11 C10 117.0(6) . . ?
C12 C11 C17 122.8(6) . . ?
C10 C11 C17 120.2(6) . . ?
C13 C12 C11 121.4(6) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.5(7) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 122.2(6) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C10 116.7(6) . . ?
C14 C15 C16 122.9(6) . . ?
C10 C15 C16 120.4(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 N2 121.9(5) . . ?
C23 C18 C19 120.5(5) . . ?
N2 C18 C19 117.1(5) . . ?
C20 C19 C18 118.1(6) . . ?
C20 C19 C25 121.5(6) . . ?
C18 C19 C25 120.4(5) . . ?
C21 C20 C19 121.7(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 119.4(6) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 121.9(7) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 118.3(6) . . ?
C22 C23 C24 118.3(6) . . ?
C18 C23 C24 123.3(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 Ru1 175.8(5) . . ?
N4 C27 C32 118.0(6) . . ?
N4 C27 C28 118.2(5) . . ?
C32 C27 C28 123.8(6) . . ?
C29 C28 C27 116.6(6) . . ?
C29 C28 C34 122.5(6) . . ?
C27 C28 C34 120.9(6) . . ?
C30 C29 C28 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 121.4(6) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 117.0(6) . . ?
C27 C32 C33 122.1(6) . . ?
C31 C32 C33 120.9(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 116.5(5) . . ?
C36 C35 C41 123.6(5) . . ?
C40 C35 C41 119.9(5) . . ?
C36 C35 Ru1 70.8(3) . . ?
C40 C35 Ru1 71.2(3) . . ?
C41 C35 Ru1 129.9(4) . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 Ru1 70.8(3) . . ?
C35 C36 Ru1 72.2(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
Ru1 C36 H36 129.9 . . ?
C36 C37 C38 122.8(6) . . ?
C36 C37 Ru1 72.4(3) . . ?
C38 C37 Ru1 72.9(3) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
Ru1 C37 H37 128.6 . . ?
C37 C38 C39 116.2(5) . . ?
C37 C38 C44 121.8(6) . . ?
C39 C38 C44 121.9(6) . . ?
C37 C38 Ru1 70.3(3) . . ?
C39 C38 Ru1 71.0(3) . . ?
C44 C38 Ru1 128.9(5) . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 Ru1 72.2(3) . . ?
C38 C39 Ru1 71.7(3) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
Ru1 C39 H39 129.3 . . ?
C39 C40 C35 122.2(6) . . ?
C39 C40 Ru1 71.7(3) . . ?
C35 C40 Ru1 71.8(3) . . ?
C39 C40 H40 118.9 . . ?
C35 C40 H40 118.9 . . ?
Ru1 C40 H40 130.3 . . ?
C35 C41 C43 115.2(5) . . ?
C35 C41 C42 108.7(6) . . ?
C43 C41 C42 110.2(5) . . ?
C35 C41 H41 107.5 . . ?
C43 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F5 P1 F3 89.7(2) . . ?
F5 P1 F4 90.5(2) . . ?
F3 P1 F4 179.7(3) . . ?
F5 P1 F2 90.7(3) . . ?
F3 P1 F2 90.2(2) . . ?
F4 P1 F2 89.5(2) . . ?
F5 P1 F1 90.4(3) . . ?
F3 P1 F1 91.2(2) . . ?
F4 P1 F1 89.1(2) . . ?
F2 P1 F1 178.2(2) . . ?
F5 P1 F6 179.8(3) . . ?
F3 P1 F6 90.3(2) . . ?
F4 P1 F6 89.55(19) . . ?
F2 P1 F6 89.4(2) . . ?
F1 P1 F6 89.5(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
C8 N1 C1 N2 170.9(6) . . . . ?
Ru1 N1 C1 N2 1.6(5) . . . . ?
C8 N1 C1 Fe1 -7.6(9) . . . . ?
Ru1 N1 C1 Fe1 -176.9(4) . . . . ?
C8 N1 C1 Ru1 169.3(8) . . . . ?
C18 N2 C1 N1 160.8(6) . . . . ?
Ru1 N2 C1 N1 -1.6(5) . . . . ?
C18 N2 C1 Fe1 -20.8(10) . . . . ?
Ru1 N2 C1 Fe1 176.8(4) . . . . ?
C18 N2 C1 Ru1 162.4(8) . . . . ?
C6 C2 C3 C4 0.8(7) . . . . ?
Fe1 C2 C3 C4 -59.7(4) . . . . ?
C6 C2 C3 Fe1 60.5(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
Fe1 C3 C4 C5 -60.3(4) . . . . ?
C2 C3 C4 Fe1 60.0(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
Fe1 C4 C5 C6 -61.4(4) . . . . ?
C3 C4 C5 Fe1 61.0(4) . . . . ?
C4 C5 C6 C2 0.9(7) . . . . ?
Fe1 C5 C6 C2 -60.4(4) . . . . ?
C4 C5 C6 Fe1 61.4(4) . . . . ?
C3 C2 C6 C5 -1.1(7) . . . . ?
Fe1 C2 C6 C5 59.8(4) . . . . ?
C3 C2 C6 Fe1 -60.9(4) . . . . ?
N3 C10 C11 C12 -178.6(6) . . . . ?
C15 C10 C11 C12 1.0(10) . . . . ?
N3 C10 C11 C17 1.8(10) . . . . ?
C15 C10 C11 C17 -178.6(6) . . . . ?
C10 C11 C12 C13 -0.5(11) . . . . ?
C17 C11 C12 C13 179.0(7) . . . . ?
C11 C12 C13 C14 -0.5(12) . . . . ?
C12 C13 C14 C15 1.2(12) . . . . ?
C13 C14 C15 C10 -0.7(11) . . . . ?
C13 C14 C15 C16 177.4(7) . . . . ?
N3 C10 C15 C14 179.2(6) . . . . ?
C11 C10 C15 C14 -0.4(10) . . . . ?
N3 C10 C15 C16 1.0(9) . . . . ?
C11 C10 C15 C16 -178.6(7) . . . . ?
C1 N2 C18 C23 -71.8(9) . . . . ?
Ru1 N2 C18 C23 85.5(6) . . . . ?
C1 N2 C18 C19 115.6(7) . . . . ?
Ru1 N2 C18 C19 -87.1(6) . . . . ?
C23 C18 C19 C20 -3.8(9) . . . . ?
N2 C18 C19 C20 168.9(5) . . . . ?
C23 C18 C19 C25 177.9(6) . . . . ?
N2 C18 C19 C25 -9.3(8) . . . . ?
C18 C19 C20 C21 2.2(10) . . . . ?
C25 C19 C20 C21 -179.6(6) . . . . ?
C19 C20 C21 C22 0.6(11) . . . . ?
C20 C21 C22 C23 -1.9(11) . . . . ?
C21 C22 C23 C18 0.3(10) . . . . ?
C21 C22 C23 C24 -176.1(6) . . . . ?
N2 C18 C23 C22 -169.8(6) . . . . ?
C19 C18 C23 C22 2.6(9) . . . . ?
N2 C18 C23 C24 6.5(9) . . . . ?
C19 C18 C23 C24 178.8(5) . . . . ?
N4 C27 C28 C29 -178.8(6) . . . . ?
C32 C27 C28 C29 0.0(10) . . . . ?
N4 C27 C28 C34 0.6(9) . . . . ?
C32 C27 C28 C34 179.4(6) . . . . ?
C27 C28 C29 C30 -1.2(10) . . . . ?
C34 C28 C29 C30 179.3(7) . . . . ?
C28 C29 C30 C31 1.2(11) . . . . ?
C29 C30 C31 C32 0.1(11) . . . . ?
N4 C27 C32 C31 -179.9(6) . . . . ?
C28 C27 C32 C31 1.2(10) . . . . ?
N4 C27 C32 C33 2.3(9) . . . . ?
C28 C27 C32 C33 -176.6(6) . . . . ?
C30 C31 C32 C27 -1.3(10) . . . . ?
C30 C31 C32 C33 176.6(6) . . . . ?
C40 C35 C36 C37 -2.5(9) . . . . ?
C41 C35 C36 C37 179.3(6) . . . . ?
Ru1 C35 C36 C37 53.6(5) . . . . ?
C40 C35 C36 Ru1 -56.2(5) . . . . ?
C41 C35 C36 Ru1 125.7(6) . . . . ?
C35 C36 C37 C38 0.8(10) . . . . ?
Ru1 C36 C37 C38 55.1(6) . . . . ?
C35 C36 C37 Ru1 -54.3(5) . . . . ?
C36 C37 C38 C39 0.9(9) . . . . ?
Ru1 C37 C38 C39 55.8(5) . . . . ?
C36 C37 C38 C44 -179.2(6) . . . . ?
Ru1 C37 C38 C44 -124.3(6) . . . . ?
C36 C37 C38 Ru1 -54.9(6) . . . . ?
C37 C38 C39 C40 -0.9(9) . . . . ?
C44 C38 C39 C40 179.2(6) . . . . ?
Ru1 C38 C39 C40 54.6(5) . . . . ?
C37 C38 C39 Ru1 -55.4(5) . . . . ?
C44 C38 C39 Ru1 124.6(6) . . . . ?
C38 C39 C40 C35 -0.9(10) . . . . ?
Ru1 C39 C40 C35 53.4(6) . . . . ?
C38 C39 C40 Ru1 -54.3(5) . . . . ?
C36 C35 C40 C39 2.6(9) . . . . ?
C41 C35 C40 C39 -179.2(6) . . . . ?
Ru1 C35 C40 C39 -53.4(6) . . . . ?
C36 C35 C40 Ru1 56.0(5) . . . . ?
C41 C35 C40 Ru1 -125.8(5) . . . . ?
C36 C35 C41 C43 -23.5(9) . . . . ?
C40 C35 C41 C43 158.4(6) . . . . ?
Ru1 C35 C41 C43 68.7(7) . . . . ?
C36 C35 C41 C42 100.7(7) . . . . ?
C40 C35 C41 C42 -77.4(7) . . . . ?
Ru1 C35 C41 C42 -167.1(4) . . . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1553114'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H41 Au Fe N3 O P'
_chemical_formula_weight         899.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.9700(4)
_cell_length_b                   11.9984(3)
_cell_length_c                   23.0740(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.888(3)
_cell_angle_gamma                90
_cell_volume                     3728.56(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.2(2)
_cell_measurement_reflns_used    6999
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    11.103
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2673
_diffrn_reflns_number            17805
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.087
_diffrn_reflns_theta_max         70.695
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7024
_reflns_number_gt                6036
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 (Farrugia,2012)'
_computing_publication_material  'WINGX Publications Routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7024
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.13172(2) 0.05294(2) 0.62972(2) 0.05860(13) Uani 1 1 d . . . . .
Fe1 Fe 0.14202(9) -0.17400(12) 0.81223(6) 0.0723(3) Uani 1 1 d . . . . .
P1 P 0.15550(13) 0.18143(15) 0.56729(8) 0.0621(4) Uani 1 1 d . . . . .
N1 N 0.0981(5) -0.0618(6) 0.6833(3) 0.0677(15) Uani 1 1 d . . . . .
N2 N 0.3652(5) -0.1052(6) 0.8797(3) 0.0679(14) Uani 1 1 d . . . . .
N3 N 0.2505(4) -0.0619(5) 0.7760(3) 0.0595(12) Uani 1 1 d . . . . .
O1 O 0.1994(9) -0.3857(10) 0.7792(5) 0.132(3) Uani 1 1 d . . . . .
C1 C 0.1520(5) -0.0896(7) 0.7433(4) 0.0643(15) Uani 1 1 d . . . . .
C2 C 0.2760(5) -0.1112(6) 0.8371(3) 0.0591(14) Uani 1 1 d . . . . .
C3 C 0.1774(8) -0.3058(12) 0.7939(5) 0.095(3) Uani 1 1 d . . . . .
C4 C -0.0034(7) -0.1027(11) 0.6518(5) 0.097(3) Uani 1 1 d . . . . .
H4A H -0.0484 -0.0434 0.6485 0.145 Uiso 1 1 calc R U . . .
H4B H -0.0116 -0.1627 0.6766 0.145 Uiso 1 1 calc R U . . .
H4C H -0.0171 -0.1291 0.6094 0.145 Uiso 1 1 calc R U . . .
C5 C 0.1307(6) -0.1525(10) 0.8986(4) 0.120(4) Uani 1 1 d G . . . .
H5 H 0.1841 -0.1501 0.9393 0.144 Uiso 1 1 calc R U . . .
C6 C 0.0884(8) -0.0599(7) 0.8573(5) 0.135(4) Uani 1 1 d G . . . .
H6 H 0.1093 0.0138 0.8662 0.162 Uiso 1 1 calc R U . . .
C7 C 0.0086(7) -0.0995(10) 0.8002(5) 0.135(4) Uani 1 1 d G . . . .
H7 H -0.0320 -0.0563 0.7650 0.162 Uiso 1 1 calc R U . . .
C8 C 0.0015(6) -0.2166(10) 0.8062(4) 0.136(4) Uani 1 1 d G . . . .
H8 H -0.0444 -0.2636 0.7756 0.163 Uiso 1 1 calc R U . . .
C9 C 0.0770(7) -0.2493(8) 0.8670(5) 0.136(4) Uani 1 1 d G . . . .
H9 H 0.0891 -0.3215 0.8833 0.163 Uiso 1 1 calc R U . . .
C10 C 0.3949(6) -0.1545(7) 0.9413(4) 0.0702(17) Uani 1 1 d . . . . .
C11 C 0.4414(5) -0.2595(7) 0.9534(4) 0.0677(16) Uani 1 1 d . . . . .
C12 C 0.4767(6) -0.3026(8) 1.0147(4) 0.077(2) Uani 1 1 d . . . . .
H12 H 0.5077 -0.3719 1.0231 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4677(8) -0.2466(9) 1.0641(4) 0.091(3) Uani 1 1 d . . . . .
H13 H 0.4914 -0.2781 1.1050 0.110 Uiso 1 1 calc R U . . .
C14 C 0.4236(12) -0.1444(10) 1.0523(5) 0.113(4) Uani 1 1 d . . . . .
H14 H 0.4171 -0.1066 1.0855 0.136 Uiso 1 1 calc R U . . .
C15 C 0.3877(10) -0.0950(9) 0.9912(4) 0.097(3) Uani 1 1 d . . . . .
C16 C 0.4537(7) -0.3169(8) 0.9005(4) 0.081(2) Uani 1 1 d . . . . .
H16A H 0.3921 -0.3514 0.8723 0.121 Uiso 1 1 calc R U . . .
H16B H 0.5043 -0.3729 0.9183 0.121 Uiso 1 1 calc R U . . .
H16C H 0.4725 -0.2638 0.8768 0.121 Uiso 1 1 calc R U . . .
C17 C 0.3420(16) 0.0223(11) 0.9793(6) 0.135(6) Uani 1 1 d . . . . .
H17A H 0.3912 0.0759 0.9820 0.202 Uiso 1 1 calc R U . . .
H17B H 0.3192 0.0390 1.0113 0.202 Uiso 1 1 calc R U . . .
H17C H 0.2871 0.0254 0.9373 0.202 Uiso 1 1 calc R U . . .
C18 C 0.3134(5) -0.0063(6) 0.7541(3) 0.0580(13) Uani 1 1 d . . . . .
C19 C 0.3335(5) 0.1068(7) 0.7680(3) 0.0673(16) Uani 1 1 d . . . . .
C20 C 0.3964(5) 0.1598(7) 0.7456(4) 0.0722(18) Uani 1 1 d . . . . .
H20 H 0.4126 0.2346 0.7549 0.087 Uiso 1 1 calc R U . . .
C21 C 0.4343(6) 0.1000(8) 0.7096(4) 0.076(2) Uani 1 1 d . . . . .
H21 H 0.4744 0.1360 0.6940 0.092 Uiso 1 1 calc R U . . .
C22 C 0.4137(5) -0.0114(8) 0.6968(4) 0.0727(19) Uani 1 1 d . . . . .
H22 H 0.4400 -0.0494 0.6726 0.087 Uiso 1 1 calc R U . . .
C23 C 0.3538(5) -0.0687(7) 0.7195(3) 0.0622(15) Uani 1 1 d . . . . .
C24 C 0.2903(7) 0.1683(7) 0.8059(4) 0.0785(19) Uani 1 1 d . . . . .
H24A H 0.2199 0.1561 0.7872 0.118 Uiso 1 1 calc R U . . .
H24B H 0.3033 0.2465 0.8053 0.118 Uiso 1 1 calc R U . . .
H24C H 0.3198 0.1419 0.8495 0.118 Uiso 1 1 calc R U . . .
C25 C 0.3345(6) -0.1906(7) 0.7090(4) 0.0708(17) Uani 1 1 d . . . . .
H25A H 0.3626 -0.2283 0.7497 0.106 Uiso 1 1 calc R U . . .
H25B H 0.3643 -0.2183 0.6825 0.106 Uiso 1 1 calc R U . . .
H25C H 0.2642 -0.2035 0.6879 0.106 Uiso 1 1 calc R U . . .
C26 C 0.2117(5) 0.1282(7) 0.5170(3) 0.0690(17) Uani 1 1 d . . . . .
C27 C 0.2391(6) 0.0180(9) 0.5235(5) 0.079(2) Uani 1 1 d . . . . .
H27 H 0.2339 -0.0247 0.5555 0.095 Uiso 1 1 calc R U . . .
C28 C 0.2744(8) -0.0308(12) 0.4828(6) 0.101(3) Uani 1 1 d . . . . .
H28 H 0.2913 -0.1060 0.4868 0.121 Uiso 1 1 calc R U . . .
C29 C 0.2840(9) 0.0334(14) 0.4368(6) 0.107(4) Uani 1 1 d . . . . .
H29 H 0.3069 0.0011 0.4091 0.128 Uiso 1 1 calc R U . . .
C30 C 0.2605(7) 0.1449(12) 0.4307(5) 0.096(3) Uani 1 1 d . . . . .
H30 H 0.2701 0.1881 0.4004 0.116 Uiso 1 1 calc R U . . .
C31 C 0.2225(6) 0.1929(9) 0.4698(4) 0.083(2) Uani 1 1 d . . . . .
H31 H 0.2042 0.2677 0.4648 0.099 Uiso 1 1 calc R U . . .
C32 C 0.0408(6) 0.2479(7) 0.5113(3) 0.0672(16) Uani 1 1 d . . . . .
C33 C -0.0486(6) 0.1946(6) 0.4952(4) 0.0675(16) Uani 1 1 d . . . . .
H33 H -0.0503 0.1257 0.5132 0.081 Uiso 1 1 calc R U . . .
C34 C -0.1362(6) 0.2444(8) 0.4519(4) 0.080(2) Uani 1 1 d . . . . .
H34 H -0.1969 0.2097 0.4415 0.096 Uiso 1 1 calc R U . . .
C35 C -0.1330(7) 0.3463(8) 0.4242(5) 0.086(2) Uani 1 1 d . . . . .
H35 H -0.1918 0.3794 0.3952 0.104 Uiso 1 1 calc R U . . .
C36 C -0.0427(8) 0.3997(8) 0.4394(5) 0.085(2) Uani 1 1 d . . . . .
H36 H -0.0409 0.4670 0.4200 0.102 Uiso 1 1 calc R U . . .
C37 C 0.0438(6) 0.3515(7) 0.4837(4) 0.0773(19) Uani 1 1 d . . . . .
H37 H 0.1042 0.3876 0.4954 0.093 Uiso 1 1 calc R U . . .
C38 C 0.2319(6) 0.2968(7) 0.6139(4) 0.077(2) Uani 1 1 d . . . . .
C39 C 0.3215(7) 0.3280(9) 0.6140(5) 0.092(3) Uani 1 1 d . . . . .
H39 H 0.3452 0.2918 0.5880 0.111 Uiso 1 1 calc R U . . .
C40 C 0.3744(9) 0.4145(11) 0.6542(6) 0.110(4) Uani 1 1 d . . . . .
H40 H 0.4346 0.4359 0.6550 0.132 Uiso 1 1 calc R U . . .
C41 C 0.3406(11) 0.4696(9) 0.6929(7) 0.118(5) Uani 1 1 d . . . . .
H41 H 0.3770 0.5282 0.7189 0.141 Uiso 1 1 calc R U . . .
C42 C 0.2519(10) 0.4372(8) 0.6928(6) 0.110(4) Uani 1 1 d . . . . .
H42 H 0.2293 0.4728 0.7198 0.132 Uiso 1 1 calc R U . . .
C43 C 0.1969(7) 0.3524(8) 0.6530(4) 0.085(2) Uani 1 1 d . . . . .
H43 H 0.1364 0.3322 0.6522 0.102 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
Au1 N1 2.055(6) . ?
Au1 P1 2.2419(17) . ?
Fe1 C3 1.776(15) . ?
Fe1 C1 1.945(7) . ?
Fe1 C2 1.979(7) . ?
Fe1 C6 2.082(9) . ?
Fe1 C5 2.090(8) . ?
Fe1 C7 2.094(8) . ?
Fe1 C9 2.107(7) . ?
Fe1 C8 2.109(8) . ?
P1 C38 1.819(8) . ?
P1 C26 1.822(8) . ?
P1 C32 1.821(7) . ?
N1 C1 1.306(10) . ?
N1 C4 1.453(11) . ?
N2 C2 1.268(10) . ?
N2 C10 1.420(10) . ?
N3 C1 1.373(10) . ?
N3 C2 1.419(9) . ?
N3 C18 1.416(9) . ?
O1 C3 1.113(16) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C9 1.4200 . ?
C5 C6 1.4200 . ?
C5 H5 0.9300 . ?
C6 C7 1.4200 . ?
C6 H6 0.9300 . ?
C7 C8 1.4200 . ?
C7 H7 0.9300 . ?
C8 C9 1.4200 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.399(13) . ?
C10 C11 1.407(12) . ?
C11 C12 1.377(11) . ?
C11 C16 1.480(13) . ?
C12 C13 1.380(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(14) . ?
C14 H14 0.9300 . ?
C15 C17 1.537(16) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.396(12) . ?
C18 C23 1.409(10) . ?
C19 C20 1.408(11) . ?
C19 C24 1.490(12) . ?
C20 C21 1.392(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(11) . ?
C22 H22 0.9300 . ?
C23 C25 1.490(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.372(13) . ?
C26 C31 1.403(11) . ?
C27 C28 1.393(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(18) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(16) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.380(11) . ?
C32 C37 1.406(12) . ?
C33 C34 1.390(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.395(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(12) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.390(14) . ?
C38 C43 1.396(15) . ?
C39 C40 1.387(17) . ?
C39 H39 0.9300 . ?
C40 C41 1.37(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.38(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.377(14) . ?
C42 H42 0.9300 . ?
C43 H43 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
N1 Au1 P1 175.43(19) . . ?
C3 Fe1 C1 97.5(4) . . ?
C3 Fe1 C2 92.2(4) . . ?
C1 Fe1 C2 67.0(3) . . ?
C3 Fe1 C6 157.7(5) . . ?
C1 Fe1 C6 104.5(4) . . ?
C2 Fe1 C6 99.7(4) . . ?
C3 Fe1 C5 119.6(5) . . ?
C1 Fe1 C5 141.5(4) . . ?
C2 Fe1 C5 99.9(3) . . ?
C6 Fe1 C5 39.80(15) . . ?
C3 Fe1 C7 135.6(5) . . ?
C1 Fe1 C7 94.5(3) . . ?
C2 Fe1 C7 131.6(4) . . ?
C6 Fe1 C7 39.76(16) . . ?
C5 Fe1 C7 66.63(19) . . ?
C3 Fe1 C9 91.4(5) . . ?
C1 Fe1 C9 159.1(3) . . ?
C2 Fe1 C9 131.7(3) . . ?
C6 Fe1 C9 66.53(17) . . ?
C5 Fe1 C9 39.55(13) . . ?
C7 Fe1 C9 66.32(16) . . ?
C3 Fe1 C8 99.3(5) . . ?
C1 Fe1 C8 120.1(3) . . ?
C2 Fe1 C8 165.2(4) . . ?
C6 Fe1 C8 66.49(18) . . ?
C5 Fe1 C8 66.35(16) . . ?
C7 Fe1 C8 39.49(14) . . ?
C9 Fe1 C8 39.37(13) . . ?
C38 P1 C26 107.3(4) . . ?
C38 P1 C32 103.9(4) . . ?
C26 P1 C32 104.9(3) . . ?
C38 P1 Au1 112.3(3) . . ?
C26 P1 Au1 114.5(3) . . ?
C32 P1 Au1 113.1(3) . . ?
C1 N1 C4 118.1(6) . . ?
C1 N1 Au1 127.5(5) . . ?
C4 N1 Au1 113.7(5) . . ?
C2 N2 C10 121.1(7) . . ?
C1 N3 C2 101.7(6) . . ?
C1 N3 C18 129.9(6) . . ?
C2 N3 C18 128.3(6) . . ?
N1 C1 N3 122.6(6) . . ?
N1 C1 Fe1 140.1(6) . . ?
N3 C1 Fe1 97.2(5) . . ?
N2 C2 N3 118.8(6) . . ?
N2 C2 Fe1 146.8(5) . . ?
N3 C2 Fe1 94.1(4) . . ?
O1 C3 Fe1 175.9(11) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C5 C6 108.0 . . ?
C9 C5 Fe1 70.9(3) . . ?
C6 C5 Fe1 69.8(3) . . ?
C9 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Fe1 C5 H5 124.9 . . ?
C5 C6 C7 108.0 . . ?
C5 C6 Fe1 70.4(3) . . ?
C7 C6 Fe1 70.6(3) . . ?
C5 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Fe1 C6 H6 124.6 . . ?
C8 C7 C6 108.0 . . ?
C8 C7 Fe1 70.8(3) . . ?
C6 C7 Fe1 69.7(3) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 125.1 . . ?
C7 C8 C9 108.0 . . ?
C7 C8 Fe1 69.7(3) . . ?
C9 C8 Fe1 70.2(3) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 125.7 . . ?
C5 C9 C8 108.0 . . ?
C5 C9 Fe1 69.6(3) . . ?
C8 C9 Fe1 70.4(3) . . ?
C5 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 125.6 . . ?
C15 C10 C11 120.2(7) . . ?
C15 C10 N2 120.6(8) . . ?
C11 C10 N2 118.9(7) . . ?
C12 C11 C10 118.4(8) . . ?
C12 C11 C16 122.8(8) . . ?
C10 C11 C16 118.8(7) . . ?
C13 C12 C11 122.2(9) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C12 119.1(8) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.4(10) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C10 118.6(10) . . ?
C14 C15 C17 120.8(9) . . ?
C10 C15 C17 120.6(8) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 123.0(6) . . ?
C19 C18 N3 119.0(6) . . ?
C23 C18 N3 117.9(6) . . ?
C18 C19 C20 117.7(7) . . ?
C18 C19 C24 120.8(7) . . ?
C20 C19 C24 121.5(8) . . ?
C21 C20 C19 119.9(8) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.2(7) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 121.2(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 117.0(7) . . ?
C22 C23 C25 122.1(7) . . ?
C18 C23 C25 120.9(7) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 119.3(8) . . ?
C27 C26 P1 117.8(6) . . ?
C31 C26 P1 122.8(7) . . ?
C26 C27 C28 120.9(9) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 119.1(12) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.1(11) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 119.9(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 119.6(10) . . ?
C30 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
C33 C32 C37 120.5(7) . . ?
C33 C32 P1 119.4(6) . . ?
C37 C32 P1 120.1(6) . . ?
C32 C33 C34 119.6(8) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 119.8(8) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.9(8) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 119.1(9) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C32 120.1(8) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C39 C38 C43 120.2(9) . . ?
C39 C38 P1 124.3(8) . . ?
C43 C38 P1 115.4(7) . . ?
C38 C39 C40 118.2(13) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C41 C40 C39 122.0(12) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C42 119.4(10) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 120.1(14) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C38 120.1(11) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 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
C4 N1 C1 N3 175.3(9) . . . . ?
Au1 N1 C1 N3 -14.3(12) . . . . ?
C4 N1 C1 Fe1 -1.0(15) . . . . ?
Au1 N1 C1 Fe1 169.4(5) . . . . ?
C2 N3 C1 N1 -178.8(7) . . . . ?
C18 N3 C1 N1 -3.1(13) . . . . ?
C2 N3 C1 Fe1 -1.2(5) . . . . ?
C18 N3 C1 Fe1 174.5(6) . . . . ?
C10 N2 C2 N3 -179.1(7) . . . . ?
C10 N2 C2 Fe1 -6.2(14) . . . . ?
C1 N3 C2 N2 177.3(7) . . . . ?
C18 N3 C2 N2 1.5(11) . . . . ?
C1 N3 C2 Fe1 1.2(5) . . . . ?
C18 N3 C2 Fe1 -174.6(6) . . . . ?
C9 C5 C6 C7 0.0 . . . . ?
Fe1 C5 C6 C7 60.9(3) . . . . ?
C9 C5 C6 Fe1 -60.9(3) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
Fe1 C6 C7 C8 60.8(3) . . . . ?
C5 C6 C7 Fe1 -60.8(3) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
Fe1 C7 C8 C9 60.0(3) . . . . ?
C6 C7 C8 Fe1 -60.0(3) . . . . ?
C6 C5 C9 C8 0.0 . . . . ?
Fe1 C5 C9 C8 -60.2(3) . . . . ?
C6 C5 C9 Fe1 60.2(3) . . . . ?
C7 C8 C9 C5 0.0 . . . . ?
Fe1 C8 C9 C5 59.7(3) . . . . ?
C7 C8 C9 Fe1 -59.7(3) . . . . ?
C2 N2 C10 C15 -87.7(11) . . . . ?
C2 N2 C10 C11 98.9(9) . . . . ?
C15 C10 C11 C12 1.7(13) . . . . ?
N2 C10 C11 C12 175.2(7) . . . . ?
C15 C10 C11 C16 -176.1(9) . . . . ?
N2 C10 C11 C16 -2.7(11) . . . . ?
C10 C11 C12 C13 0.2(12) . . . . ?
C16 C11 C12 C13 177.9(9) . . . . ?
C11 C12 C13 C14 -0.9(16) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C10 2(2) . . . . ?
C13 C14 C15 C17 -177.4(15) . . . . ?
C11 C10 C15 C14 -2.8(17) . . . . ?
N2 C10 C15 C14 -176.1(11) . . . . ?
C11 C10 C15 C17 176.7(12) . . . . ?
N2 C10 C15 C17 3.4(18) . . . . ?
C1 N3 C18 C19 100.5(9) . . . . ?
C2 N3 C18 C19 -84.9(9) . . . . ?
C1 N3 C18 C23 -80.1(9) . . . . ?
C2 N3 C18 C23 94.6(8) . . . . ?
C23 C18 C19 C20 0.5(10) . . . . ?
N3 C18 C19 C20 179.9(6) . . . . ?
C23 C18 C19 C24 -178.8(7) . . . . ?
N3 C18 C19 C24 0.6(10) . . . . ?
C18 C19 C20 C21 1.5(10) . . . . ?
C24 C19 C20 C21 -179.2(7) . . . . ?
C19 C20 C21 C22 -1.8(11) . . . . ?
C20 C21 C22 C23 0.0(12) . . . . ?
C21 C22 C23 C18 1.9(11) . . . . ?
C21 C22 C23 C25 -176.9(7) . . . . ?
C19 C18 C23 C22 -2.2(10) . . . . ?
N3 C18 C23 C22 178.4(6) . . . . ?
C19 C18 C23 C25 176.6(7) . . . . ?
N3 C18 C23 C25 -2.8(10) . . . . ?
C38 P1 C26 C27 122.2(7) . . . . ?
C32 P1 C26 C27 -127.7(7) . . . . ?
Au1 P1 C26 C27 -3.2(7) . . . . ?
C38 P1 C26 C31 -61.7(7) . . . . ?
C32 P1 C26 C31 48.4(7) . . . . ?
Au1 P1 C26 C31 172.9(6) . . . . ?
C31 C26 C27 C28 -1.9(13) . . . . ?
P1 C26 C27 C28 174.4(8) . . . . ?
C26 C27 C28 C29 1.6(17) . . . . ?
C27 C28 C29 C30 0.8(19) . . . . ?
C28 C29 C30 C31 -2.7(18) . . . . ?
C29 C30 C31 C26 2.4(14) . . . . ?
C27 C26 C31 C30 -0.1(12) . . . . ?
P1 C26 C31 C30 -176.1(7) . . . . ?
C38 P1 C32 C33 -143.5(7) . . . . ?
C26 P1 C32 C33 104.0(7) . . . . ?
Au1 P1 C32 C33 -21.4(7) . . . . ?
C38 P1 C32 C37 37.8(8) . . . . ?
C26 P1 C32 C37 -74.7(8) . . . . ?
Au1 P1 C32 C37 159.9(6) . . . . ?
C37 C32 C33 C34 -0.6(13) . . . . ?
P1 C32 C33 C34 -179.3(6) . . . . ?
C32 C33 C34 C35 1.3(13) . . . . ?
C33 C34 C35 C36 -0.2(15) . . . . ?
C34 C35 C36 C37 -1.6(15) . . . . ?
C35 C36 C37 C32 2.2(15) . . . . ?
C33 C32 C37 C36 -1.2(14) . . . . ?
P1 C32 C37 C36 177.5(7) . . . . ?
C26 P1 C38 C39 -5.8(8) . . . . ?
C32 P1 C38 C39 -116.5(7) . . . . ?
Au1 P1 C38 C39 120.9(7) . . . . ?
C26 P1 C38 C43 176.7(6) . . . . ?
C32 P1 C38 C43 65.9(7) . . . . ?
Au1 P1 C38 C43 -56.6(7) . . . . ?
C43 C38 C39 C40 0.4(13) . . . . ?
P1 C38 C39 C40 -177.0(7) . . . . ?
C38 C39 C40 C41 -0.4(15) . . . . ?
C39 C40 C41 C42 1.0(17) . . . . ?
C40 C41 C42 C43 -1.7(16) . . . . ?
C41 C42 C43 C38 1.8(14) . . . . ?
C39 C38 C43 C42 -1.1(13) . . . . ?
P1 C38 C43 C42 176.5(7) . . . . ?

_refine_diff_density_max         2.907
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.227

####################################################################### 
# 
# 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_Compound
_audit_block_doi                 10.5517/cc10xm6r
_database_code_depnum_ccdc_archive 'CCDC 951024'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3CC47987K 2014
_audit_update_record             
;
2013-07-18 deposited with the CCDC.
2017-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H50 Cl Fe N4 O Ru, F6 P, C4 H8 O'
_chemical_formula_sum            'C48 H58 Cl F6 Fe N4 O2 P Ru'
_chemical_formula_weight         1060.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21
_symmetry_space_group_name_Hall  'P 2c -2n'

loop_
_symmetry_equiv_pos_as_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                   25.0135(6)
_cell_length_b                   10.8950(3)
_cell_length_c                   17.0457(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4645.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    4840
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.981

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22674
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         31.48
_reflns_number_total             11236
_reflns_number_gt                8454
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0264P)²+0.9010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 
;
'Flack H D (1983), Acta Cryst. A39, 876-881'
The Bijvoet coefficient for the strongest 100 Bijvoet pairs is
 B = 0.957(0.002) and its probability is 1.000
Dirdif (Beurskens et al. 1999)
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         11236
_refine_ls_number_parameters     581
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.095311(12) 0.01431(3) 0.999925(19) 0.01287(8) Uani 1 1 d . . .
Fe1 Fe -0.09559(3) 0.00315(6) 1.05305(4) 0.01691(17) Uani 1 1 d . . .
Cl1 Cl 0.08246(4) -0.06720(11) 1.13010(8) 0.0196(2) Uani 1 1 d . . .
N1 N 0.01425(13) -0.0189(3) 0.9860(2) 0.0127(8) Uani 1 1 d . . .
N2 N -0.14146(15) 0.2156(4) 0.9638(3) 0.0233(10) Uani 1 1 d . . .
N3 N 0.00509(13) 0.1502(3) 1.0592(2) 0.0154(8) Uani 1 1 d . . .
N4 N 0.08062(13) 0.2563(3) 1.0875(2) 0.0163(8) Uani 1 1 d . . .
H4 H 0.0613 0.2945 1.1213 0.020 Uiso 1 1 calc R . .
O1 O -0.13075(13) -0.1579(4) 0.9274(3) 0.0356(10) Uani 1 1 d . . .
C1 C -0.11211(17) -0.0932(4) 0.9728(3) 0.0205(11) Uani 1 1 d . . .
C2 C -0.02039(16) 0.0475(4) 1.0256(3) 0.0129(9) Uani 1 1 d . . .
C3 C -0.02545(16) 0.2526(4) 1.0948(3) 0.0202(11) Uani 1 1 d . . .
H3A H -0.0628 0.2323 1.0956 0.030 Uiso 1 1 calc R . .
H3B H -0.0202 0.3258 1.0645 0.030 Uiso 1 1 calc R . .
H3C H -0.0132 0.2661 1.1475 0.030 Uiso 1 1 calc R . .
C4 C 0.05976(16) 0.1587(4) 1.0521(3) 0.0131(9) Uani 1 1 d . . .
C6 C -0.12346(15) 0.1349(4) 1.0016(4) 0.0193(9) Uani 1 1 d . . .
C7 C -0.16867(19) 0.2936(6) 0.9118(3) 0.0305(14) Uani 1 1 d . . .
C8 C -0.1985(2) 0.2386(7) 0.8518(4) 0.0435(18) Uani 1 1 d . . .
C9 C -0.2263(2) 0.3179(9) 0.8038(5) 0.068(3) Uani 1 1 d . . .
H9 H -0.2476 0.2852 0.7643 0.082 Uiso 1 1 calc R . .
C10 C -0.2238(3) 0.4436(11) 0.8120(5) 0.088(4) Uani 1 1 d . . .
H10 H -0.2427 0.4946 0.7781 0.105 Uiso 1 1 calc R . .
C11 C -0.1936(3) 0.4915(8) 0.8700(5) 0.069(3) Uani 1 1 d . . .
H11 H -0.1921 0.5764 0.8751 0.083 Uiso 1 1 calc R . .
C12 C -0.1648(2) 0.4206(6) 0.9221(4) 0.0421(17) Uani 1 1 d . . .
C13 C -0.1308(3) 0.4738(5) 0.9852(5) 0.061(2) Uani 1 1 d . . .
H13A H -0.1139 0.4088 1.0141 0.091 Uiso 1 1 calc R . .
H13B H -0.1526 0.5217 1.0201 0.091 Uiso 1 1 calc R . .
H13C H -0.1039 0.5253 0.9622 0.091 Uiso 1 1 calc R . .
C14 C -0.1985(2) 0.1024(7) 0.8382(4) 0.057(2) Uani 1 1 d . . .
H14A H -0.2214 0.0833 0.7947 0.085 Uiso 1 1 calc R . .
H14B H -0.2114 0.0614 0.8843 0.085 Uiso 1 1 calc R . .
H14C H -0.1628 0.0755 0.8269 0.085 Uiso 1 1 calc R . .
C15 C -0.00403(15) -0.1058(4) 0.9282(3) 0.0116(9) Uani 1 1 d . . .
C16 C -0.02141(16) -0.0575(4) 0.8562(3) 0.0148(10) Uani 1 1 d . . .
C17 C -0.03699(16) -0.1396(4) 0.7979(3) 0.0199(11) Uani 1 1 d . . .
H17 H -0.0484 -0.1098 0.7496 0.024 Uiso 1 1 calc R . .
C18 C -0.03577(18) -0.2657(5) 0.8109(3) 0.0239(12) Uani 1 1 d . . .
H18 H -0.0471 -0.3197 0.7721 0.029 Uiso 1 1 calc R . .
C19 C -0.01766(19) -0.3095(5) 0.8815(3) 0.0226(11) Uani 1 1 d . . .
H19 H -0.0162 -0.3939 0.8893 0.027 Uiso 1 1 calc R . .
C20 C -0.00140(16) -0.2319(4) 0.9421(3) 0.0157(10) Uani 1 1 d . . .
C21 C 0.01675(18) -0.2825(4) 1.0192(3) 0.0230(12) Uani 1 1 d . . .
H21A H 0.0266 -0.2162 1.0534 0.035 Uiso 1 1 calc R . .
H21B H 0.0471 -0.3350 1.0111 0.035 Uiso 1 1 calc R . .
H21C H -0.0117 -0.3288 1.0426 0.035 Uiso 1 1 calc R . .
C22 C -0.02555(18) 0.0788(4) 0.8407(3) 0.0217(11) Uani 1 1 d . . .
H22A H -0.0136 0.1232 0.8861 0.033 Uiso 1 1 calc R . .
H22B H -0.0621 0.0997 0.8297 0.033 Uiso 1 1 calc R . .
H22C H -0.0036 0.0999 0.7965 0.033 Uiso 1 1 calc R . .
C23 C -0.0924(3) 0.0446(6) 1.1740(3) 0.0379(15) Uani 1 1 d . . .
H23 H -0.0787 0.1172 1.1945 0.045 Uiso 1 1 calc R . .
C24 C -0.0636(2) -0.0626(6) 1.1585(3) 0.0370(16) Uani 1 1 d . . .
H24 H -0.0273 -0.0744 1.1671 0.044 Uiso 1 1 calc R . .
C25 C -0.0986(3) -0.1478(5) 1.1283(4) 0.0434(16) Uani 1 1 d . . .
H25 H -0.0901 -0.2274 1.1133 0.052 Uiso 1 1 calc R . .
C26 C -0.1492(2) -0.0938(7) 1.1242(4) 0.0448(18) Uani 1 1 d . . .
H26 H -0.1802 -0.1305 1.1052 0.054 Uiso 1 1 calc R . .
C27 C -0.1450(2) 0.0229(7) 1.1532(4) 0.0468(18) Uani 1 1 d . . .
H27 H -0.1729 0.0787 1.1581 0.056 Uiso 1 1 calc R . .
C28 C 0.13393(16) 0.3021(4) 1.0726(3) 0.0163(10) Uani 1 1 d . . .
C29 C 0.17639(17) 0.2667(4) 1.1214(3) 0.0178(11) Uani 1 1 d . . .
C30 C 0.22639(18) 0.3112(5) 1.1017(3) 0.0244(12) Uani 1 1 d . . .
H30 H 0.2559 0.2879 1.1314 0.029 Uiso 1 1 calc R . .
C31 C 0.23344(19) 0.3891(5) 1.0393(3) 0.0269(13) Uani 1 1 d . . .
H31 H 0.2676 0.4165 1.0270 0.032 Uiso 1 1 calc R . .
C32 C 0.19040(16) 0.4277(4) 0.9941(4) 0.0228(10) Uani 1 1 d . . .
H32 H 0.1957 0.4811 0.9523 0.027 Uiso 1 1 calc R . .
C33 C 0.13941(17) 0.3857(4) 1.0121(3) 0.0198(11) Uani 1 1 d . . .
C34 C 0.09127(18) 0.4306(4) 0.9656(3) 0.0280(12) Uani 1 1 d . . .
H34A H 0.1028 0.4879 0.9264 0.042 Uiso 1 1 calc R . .
H34B H 0.0665 0.4701 1.0004 0.042 Uiso 1 1 calc R . .
H34C H 0.0741 0.3620 0.9408 0.042 Uiso 1 1 calc R . .
C35 C 0.16810(19) 0.1861(5) 1.1911(3) 0.0258(12) Uani 1 1 d . . .
H35A H 0.1310 0.1639 1.1947 0.039 Uiso 1 1 calc R . .
H35B H 0.1785 0.2293 1.2378 0.039 Uiso 1 1 calc R . .
H35C H 0.1894 0.1133 1.1858 0.039 Uiso 1 1 calc R . .
C36 C 0.16661(16) -0.1226(4) 0.9803(3) 0.0219(12) Uani 1 1 d . . .
C37 C 0.18462(13) -0.0024(4) 1.0033(4) 0.0175(9) Uani 1 1 d . . .
H37 H 0.2049 0.0076 1.0485 0.021 Uiso 1 1 calc R . .
C38 C 0.17128(16) 0.1001(4) 0.9567(3) 0.0178(11) Uani 1 1 d . . .
H38 H 0.1858 0.1763 0.9688 0.021 Uiso 1 1 calc R . .
C39 C 0.13620(17) 0.0895(4) 0.8918(3) 0.0172(10) Uani 1 1 d . . .
C40 C 0.11321(18) -0.0261(5) 0.8776(3) 0.0176(10) Uani 1 1 d . . .
H40 H 0.0863 -0.0332 0.8402 0.021 Uiso 1 1 calc R . .
C41 C 0.13028(17) -0.1330(4) 0.9194(3) 0.0177(11) Uani 1 1 d . . .
H41 H 0.1169 -0.2097 0.9056 0.021 Uiso 1 1 calc R . .
C42 C 0.18918(18) -0.2369(5) 1.0191(3) 0.0252(13) Uani 1 1 d . . .
C43 C 0.23817(17) -0.2727(4) 0.9703(3) 0.0259(12) Uani 1 1 d . . .
H43A H 0.2541 -0.3452 0.9920 0.039 Uiso 1 1 calc R . .
H43B H 0.2637 -0.2068 0.9711 0.039 Uiso 1 1 calc R . .
H43C H 0.2274 -0.2883 0.9172 0.039 Uiso 1 1 calc R . .
C44 C 0.2037(2) -0.2251(5) 1.1048(4) 0.0390(16) Uani 1 1 d . . .
H44A H 0.2172 -0.3023 1.1236 0.059 Uiso 1 1 calc R . .
H44B H 0.1726 -0.2025 1.1344 0.059 Uiso 1 1 calc R . .
H44C H 0.2307 -0.1632 1.1109 0.059 Uiso 1 1 calc R . .
C45 C 0.12609(19) 0.1969(5) 0.8379(3) 0.0264(12) Uani 1 1 d . . .
H45A H 0.1452 0.2674 0.8567 0.040 Uiso 1 1 calc R . .
H45B H 0.0885 0.2147 0.8367 0.040 Uiso 1 1 calc R . .
H45C H 0.1381 0.1769 0.7859 0.040 Uiso 1 1 calc R . .
P1 P 0.34212(6) 0.08823(17) 0.23470(11) 0.0391(4) Uani 1 1 d . . .
F1 F 0.29225(14) 0.0410(4) 0.1862(3) 0.0654(13) Uani 1 1 d . . .
F2 F 0.39194(13) 0.1368(4) 0.2828(3) 0.0925(17) Uani 1 1 d . . .
F3 F 0.30960(14) 0.2072(4) 0.2611(3) 0.0714(13) Uani 1 1 d . . .
F4 F 0.37414(16) -0.0294(4) 0.2089(3) 0.097(2) Uani 1 1 d . . .
F5 F 0.36309(19) 0.1590(4) 0.1606(3) 0.0917(17) Uani 1 1 d . . .
F6 F 0.3208(2) 0.0194(5) 0.3098(3) 0.116(2) Uani 1 1 d . . .
O2 O 0.04661(12) 0.4798(3) 0.1619(2) 0.0239(8) Uani 1 1 d . . .
C46 C -0.00211(19) 0.5271(4) 0.1955(4) 0.0264(12) Uani 1 1 d . . .
H46A H -0.0188 0.4655 0.2284 0.032 Uiso 1 1 calc R . .
H46B H -0.0270 0.5498 0.1543 0.032 Uiso 1 1 calc R . .
C47 C 0.0125(2) 0.6371(5) 0.2431(4) 0.0422(16) Uani 1 1 d . . .
H47A H -0.0074 0.6390 0.2919 0.051 Uiso 1 1 calc R . .
H47B H 0.0055 0.7121 0.2142 0.051 Uiso 1 1 calc R . .
C48 C 0.0714(2) 0.6222(5) 0.2584(4) 0.0437(17) Uani 1 1 d . . .
H48A H 0.0889 0.7012 0.2633 0.052 Uiso 1 1 calc R . .
H48B H 0.0777 0.5749 0.3057 0.052 Uiso 1 1 calc R . .
C49 C 0.0904(2) 0.5552(5) 0.1878(4) 0.0347(14) Uani 1 1 d . . .
H49A H 0.1006 0.6127 0.1469 0.042 Uiso 1 1 calc R . .
H49B H 0.1211 0.5048 0.2006 0.042 Uiso 1 1 calc R . .
H42 H 0.159(2) -0.294(5) 1.003(5) 0.064(19) 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 C4 2.014(4) . ?
Ru1 N1 2.073(3) . ?
Ru1 C40 2.178(5) . ?
Ru1 C37 2.242(3) . ?
Ru1 C38 2.242(4) . ?
Ru1 C39 2.262(5) . ?
Ru1 C41 2.286(5) . ?
Ru1 C36 2.349(4) . ?
Ru1 Cl1 2.4116(13) . ?
Fe1 C1 1.773(5) . ?
Fe1 C6 1.821(5) . ?
Fe1 C2 1.998(4) . ?
Fe1 C25 2.087(6) . ?
Fe1 C24 2.094(6) . ?
Fe1 C26 2.095(6) . ?
Fe1 C23 2.112(6) . ?
Fe1 C27 2.118(6) . ?
N1 C2 1.315(5) . ?
N1 C15 1.441(6) . ?
N2 C6 1.179(6) . ?
N2 C7 1.404(7) . ?
N3 C4 1.376(5) . ?
N3 C2 1.410(5) . ?
N3 C3 1.482(5) . ?
N4 C4 1.329(6) . ?
N4 C28 1.446(5) . ?
N4 H4 0.8600 . ?
O1 C1 1.146(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C7 C12 1.398(8) . ?
C7 C8 1.401(9) . ?
C8 C9 1.378(9) . ?
C8 C14 1.502(9) . ?
C9 C10 1.378(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.350(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.489(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.396(6) . ?
C15 C16 1.404(6) . ?
C16 C17 1.393(6) . ?
C16 C22 1.512(6) . ?
C17 C18 1.391(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.496(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C27 1.383(8) . ?
C23 C24 1.397(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.382(7) . ?
C28 C29 1.403(6) . ?
C29 C30 1.383(6) . ?
C29 C35 1.493(7) . ?
C30 C31 1.372(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.522(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C41 1.385(7) . ?
C36 C37 1.439(6) . ?
C36 C42 1.518(7) . ?
C37 C38 1.410(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.417(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.405(6) . ?
C39 C45 1.509(7) . ?
C40 C41 1.431(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C44 1.511(8) . ?
C42 C43 1.532(6) . ?
C42 H42 1.02(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
P1 F5 1.570(4) . ?
P1 F4 1.574(5) . ?
P1 F6 1.577(5) . ?
P1 F1 1.582(4) . ?
P1 F2 1.583(4) . ?
P1 F3 1.595(4) . ?
O2 C49 1.439(6) . ?
O2 C46 1.442(6) . ?
C46 C47 1.493(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.504(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.485(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 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
C4 Ru1 N1 75.83(15) . . ?
C4 Ru1 C40 132.17(19) . . ?
N1 Ru1 C40 93.23(16) . . ?
C4 Ru1 C37 119.49(17) . . ?
N1 Ru1 C37 164.39(14) . . ?
C40 Ru1 C37 78.6(2) . . ?
C4 Ru1 C38 101.17(17) . . ?
N1 Ru1 C38 149.78(16) . . ?
C40 Ru1 C38 66.12(18) . . ?
C37 Ru1 C38 36.66(17) . . ?
C4 Ru1 C39 106.05(17) . . ?
N1 Ru1 C39 114.36(16) . . ?
C40 Ru1 C39 36.85(17) . . ?
C37 Ru1 C39 66.4(2) . . ?
C38 Ru1 C39 36.66(17) . . ?
C4 Ru1 C41 169.26(19) . . ?
N1 Ru1 C41 100.54(15) . . ?
C40 Ru1 C41 37.29(18) . . ?
C37 Ru1 C41 64.97(17) . . ?
C38 Ru1 C41 76.76(17) . . ?
C39 Ru1 C41 65.91(17) . . ?
C4 Ru1 C36 153.39(18) . . ?
N1 Ru1 C36 127.97(15) . . ?
C40 Ru1 C36 65.13(18) . . ?
C37 Ru1 C36 36.44(14) . . ?
C38 Ru1 C36 64.82(16) . . ?
C39 Ru1 C36 76.75(17) . . ?
C41 Ru1 C36 34.73(17) . . ?
C4 Ru1 Cl1 79.78(14) . . ?
N1 Ru1 Cl1 84.86(10) . . ?
C40 Ru1 Cl1 146.52(14) . . ?
C37 Ru1 Cl1 94.57(16) . . ?
C38 Ru1 Cl1 124.68(13) . . ?
C39 Ru1 Cl1 160.67(12) . . ?
C41 Ru1 Cl1 110.18(13) . . ?
C36 Ru1 Cl1 89.89(13) . . ?
C1 Fe1 C6 90.4(2) . . ?
C1 Fe1 C2 100.47(19) . . ?
C6 Fe1 C2 93.26(18) . . ?
C1 Fe1 C25 90.0(2) . . ?
C6 Fe1 C25 154.6(2) . . ?
C2 Fe1 C25 111.7(2) . . ?
C1 Fe1 C24 123.3(3) . . ?
C6 Fe1 C24 146.0(3) . . ?
C2 Fe1 C24 85.68(19) . . ?
C25 Fe1 C24 38.4(2) . . ?
C1 Fe1 C26 89.9(2) . . ?
C6 Fe1 C26 115.5(2) . . ?
C2 Fe1 C26 149.4(2) . . ?
C25 Fe1 C26 39.1(2) . . ?
C24 Fe1 C26 64.9(2) . . ?
C1 Fe1 C23 152.7(2) . . ?
C6 Fe1 C23 108.4(3) . . ?
C2 Fe1 C23 98.1(2) . . ?
C25 Fe1 C23 64.5(2) . . ?
C24 Fe1 C23 38.8(2) . . ?
C26 Fe1 C23 64.3(2) . . ?
C1 Fe1 C27 123.1(3) . . ?
C6 Fe1 C27 94.8(2) . . ?
C2 Fe1 C27 135.5(3) . . ?
C25 Fe1 C27 64.1(2) . . ?
C24 Fe1 C27 64.3(2) . . ?
C26 Fe1 C27 37.9(3) . . ?
C23 Fe1 C27 38.2(2) . . ?
C2 N1 C15 120.2(3) . . ?
C2 N1 Ru1 119.3(3) . . ?
C15 N1 Ru1 120.2(3) . . ?
C6 N2 C7 168.9(5) . . ?
C4 N3 C2 117.8(4) . . ?
C4 N3 C3 119.9(4) . . ?
C2 N3 C3 122.1(3) . . ?
C4 N4 C28 123.9(4) . . ?
C4 N4 H4 118.0 . . ?
C28 N4 H4 118.0 . . ?
O1 C1 Fe1 168.5(4) . . ?
N1 C2 N3 110.3(3) . . ?
N1 C2 Fe1 127.4(3) . . ?
N3 C2 Fe1 121.5(3) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C4 N3 113.8(4) . . ?
N4 C4 Ru1 130.7(3) . . ?
N3 C4 Ru1 115.2(3) . . ?
N2 C6 Fe1 175.5(5) . . ?
C12 C7 C8 123.5(6) . . ?
C12 C7 N2 119.0(5) . . ?
C8 C7 N2 117.4(6) . . ?
C9 C8 C7 115.7(7) . . ?
C9 C8 C14 121.8(7) . . ?
C7 C8 C14 122.4(6) . . ?
C10 C9 C8 122.7(8) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 123.2(8) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C7 115.9(7) . . ?
C11 C12 C13 123.0(7) . . ?
C7 C12 C13 121.1(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 122.1(4) . . ?
C20 C15 N1 121.0(4) . . ?
C16 C15 N1 116.8(4) . . ?
C17 C16 C15 118.0(4) . . ?
C17 C16 C22 119.1(4) . . ?
C15 C16 C22 122.8(4) . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 122.3(5) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C15 117.2(5) . . ?
C19 C20 C21 121.0(4) . . ?
C15 C20 C21 121.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 C24 107.4(6) . . ?
C27 C23 Fe1 71.1(4) . . ?
C24 C23 Fe1 69.9(3) . . ?
C27 C23 H23 126.3 . . ?
C24 C23 H23 126.3 . . ?
Fe1 C23 H23 124.3 . . ?
C25 C24 C23 107.9(5) . . ?
C25 C24 Fe1 70.5(3) . . ?
C23 C24 Fe1 71.3(3) . . ?
C25 C24 H24 126.1 . . ?
C23 C24 H24 126.1 . . ?
Fe1 C24 H24 123.8 . . ?
C24 C25 C26 108.2(5) . . ?
C24 C25 Fe1 71.1(3) . . ?
C26 C25 Fe1 70.8(3) . . ?
C24 C25 H25 125.9 . . ?
C26 C25 H25 125.9 . . ?
Fe1 C25 H25 123.9 . . ?
C27 C26 C25 107.6(5) . . ?
C27 C26 Fe1 72.0(3) . . ?
C25 C26 Fe1 70.2(3) . . ?
C27 C26 H26 126.2 . . ?
C25 C26 H26 126.2 . . ?
Fe1 C26 H26 123.3 . . ?
C26 C27 C23 109.0(5) . . ?
C26 C27 Fe1 70.1(3) . . ?
C23 C27 Fe1 70.7(3) . . ?
C26 C27 H27 125.5 . . ?
C23 C27 H27 125.5 . . ?
Fe1 C27 H27 125.3 . . ?
C33 C28 C29 123.2(4) . . ?
C33 C28 N4 116.7(4) . . ?
C29 C28 N4 119.9(4) . . ?
C30 C29 C28 116.4(5) . . ?
C30 C29 C35 121.7(4) . . ?
C28 C29 C35 121.9(4) . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 121.1(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 119.3(5) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 118.2(4) . . ?
C28 C33 C34 121.4(4) . . ?
C32 C33 C34 120.4(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 118.9(4) . . ?
C41 C36 C42 120.2(4) . . ?
C37 C36 C42 120.8(4) . . ?
C41 C36 Ru1 70.1(3) . . ?
C37 C36 Ru1 67.7(2) . . ?
C42 C36 Ru1 137.8(3) . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 Ru1 71.7(2) . . ?
C36 C37 Ru1 75.8(2) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
Ru1 C37 H37 123.8 . . ?
C37 C38 C39 121.5(4) . . ?
C37 C38 Ru1 71.7(2) . . ?
C39 C38 Ru1 72.4(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
Ru1 C38 H38 129.1 . . ?
C40 C39 C38 117.4(4) . . ?
C40 C39 C45 121.4(5) . . ?
C38 C39 C45 121.1(4) . . ?
C40 C39 Ru1 68.3(3) . . ?
C38 C39 Ru1 70.9(3) . . ?
C45 C39 Ru1 134.5(3) . . ?
C39 C40 C41 121.4(4) . . ?
C39 C40 Ru1 74.8(3) . . ?
C41 C40 Ru1 75.4(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
Ru1 C40 H40 121.6 . . ?
C36 C41 C40 120.2(4) . . ?
C36 C41 Ru1 75.1(3) . . ?
C40 C41 Ru1 67.3(3) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
Ru1 C41 H41 130.2 . . ?
C44 C42 C36 116.2(4) . . ?
C44 C42 C43 110.7(4) . . ?
C36 C42 C43 105.6(4) . . ?
C44 C42 H42 119(4) . . ?
C36 C42 H42 96(3) . . ?
C43 C42 H42 107(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F5 P1 F4 90.3(3) . . ?
F5 P1 F6 179.0(3) . . ?
F4 P1 F6 90.7(3) . . ?
F5 P1 F1 90.2(3) . . ?
F4 P1 F1 89.5(3) . . ?
F6 P1 F1 90.1(3) . . ?
F5 P1 F2 89.4(3) . . ?
F4 P1 F2 90.9(2) . . ?
F6 P1 F2 90.2(3) . . ?
F1 P1 F2 179.4(3) . . ?
F5 P1 F3 89.9(3) . . ?
F4 P1 F3 179.8(3) . . ?
F6 P1 F3 89.1(3) . . ?
F1 P1 F3 90.6(2) . . ?
F2 P1 F3 89.1(2) . . ?
C49 O2 C46 108.5(4) . . ?
O2 C46 C47 107.2(4) . . ?
O2 C46 H46A 110.3 . . ?
C47 C46 H46A 110.3 . . ?
O2 C46 H46B 110.3 . . ?
C47 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 C48 104.4(4) . . ?
C46 C47 H47A 110.9 . . ?
C48 C47 H47A 110.9 . . ?
C46 C47 H47B 110.9 . . ?
C48 C47 H47B 110.9 . . ?
H47A C47 H47B 108.9 . . ?
C49 C48 C47 103.1(5) . . ?
C49 C48 H48A 111.2 . . ?
C47 C48 H48A 111.2 . . ?
C49 C48 H48B 111.2 . . ?
C47 C48 H48B 111.2 . . ?
H48A C48 H48B 109.1 . . ?
O2 C49 C48 106.6(4) . . ?
O2 C49 H49A 110.4 . . ?
C48 C49 H49A 110.4 . . ?
O2 C49 H49B 110.4 . . ?
C48 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?

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
C4 Ru1 N1 C2 -11.8(3) . . . . ?
C40 Ru1 N1 C2 -144.6(4) . . . . ?
C37 Ru1 N1 C2 157.5(7) . . . . ?
C38 Ru1 N1 C2 -99.8(4) . . . . ?
C39 Ru1 N1 C2 -113.3(3) . . . . ?
C41 Ru1 N1 C2 178.5(3) . . . . ?
C36 Ru1 N1 C2 154.7(3) . . . . ?
Cl1 Ru1 N1 C2 68.9(3) . . . . ?
C4 Ru1 N1 C15 162.3(3) . . . . ?
C40 Ru1 N1 C15 29.5(3) . . . . ?
C37 Ru1 N1 C15 -28.4(9) . . . . ?
C38 Ru1 N1 C15 74.4(4) . . . . ?
C39 Ru1 N1 C15 60.8(3) . . . . ?
C41 Ru1 N1 C15 -7.4(3) . . . . ?
C36 Ru1 N1 C15 -31.1(4) . . . . ?
Cl1 Ru1 N1 C15 -117.0(3) . . . . ?
C6 Fe1 C1 O1 -89(2) . . . . ?
C2 Fe1 C1 O1 177(2) . . . . ?
C25 Fe1 C1 O1 65(2) . . . . ?
C24 Fe1 C1 O1 86(2) . . . . ?
C26 Fe1 C1 O1 26(2) . . . . ?
C23 Fe1 C1 O1 45(3) . . . . ?
C27 Fe1 C1 O1 7(2) . . . . ?
C15 N1 C2 N3 -161.5(4) . . . . ?
Ru1 N1 C2 N3 12.7(5) . . . . ?
C15 N1 C2 Fe1 28.6(6) . . . . ?
Ru1 N1 C2 Fe1 -157.3(2) . . . . ?
C4 N3 C2 N1 -5.5(6) . . . . ?
C3 N3 C2 N1 168.8(4) . . . . ?
C4 N3 C2 Fe1 165.1(3) . . . . ?
C3 N3 C2 Fe1 -20.5(6) . . . . ?
C1 Fe1 C2 N1 -29.8(5) . . . . ?
C6 Fe1 C2 N1 -120.7(4) . . . . ?
C25 Fe1 C2 N1 64.4(5) . . . . ?
C24 Fe1 C2 N1 93.3(5) . . . . ?
C26 Fe1 C2 N1 78.3(7) . . . . ?
C23 Fe1 C2 N1 130.1(4) . . . . ?
C27 Fe1 C2 N1 139.0(4) . . . . ?
C1 Fe1 C2 N3 161.3(4) . . . . ?
C6 Fe1 C2 N3 70.3(4) . . . . ?
C25 Fe1 C2 N3 -104.5(4) . . . . ?
C24 Fe1 C2 N3 -75.6(4) . . . . ?
C26 Fe1 C2 N3 -90.6(6) . . . . ?
C23 Fe1 C2 N3 -38.8(4) . . . . ?
C27 Fe1 C2 N3 -30.0(5) . . . . ?
C28 N4 C4 N3 -164.0(4) . . . . ?
C28 N4 C4 Ru1 23.0(7) . . . . ?
C2 N3 C4 N4 -178.1(4) . . . . ?
C3 N3 C4 N4 7.5(6) . . . . ?
C2 N3 C4 Ru1 -4.0(5) . . . . ?
C3 N3 C4 Ru1 -178.4(3) . . . . ?
N1 Ru1 C4 N4 -179.3(5) . . . . ?
C40 Ru1 C4 N4 -98.0(5) . . . . ?
C37 Ru1 C4 N4 4.0(5) . . . . ?
C38 Ru1 C4 N4 -30.2(5) . . . . ?
C39 Ru1 C4 N4 -67.6(5) . . . . ?
C41 Ru1 C4 N4 -107.9(9) . . . . ?
C36 Ru1 C4 N4 24.8(7) . . . . ?
Cl1 Ru1 C4 N4 93.5(4) . . . . ?
N1 Ru1 C4 N3 7.8(3) . . . . ?
C40 Ru1 C4 N3 89.1(4) . . . . ?
C37 Ru1 C4 N3 -168.9(3) . . . . ?
C38 Ru1 C4 N3 156.9(3) . . . . ?
C39 Ru1 C4 N3 119.5(3) . . . . ?
C41 Ru1 C4 N3 79.2(10) . . . . ?
C36 Ru1 C4 N3 -148.1(3) . . . . ?
Cl1 Ru1 C4 N3 -79.4(3) . . . . ?
C6 N2 C7 C12 170(2) . . . . ?
C6 N2 C7 C8 -10(3) . . . . ?
C12 C7 C8 C9 -2.3(8) . . . . ?
N2 C7 C8 C9 177.6(5) . . . . ?
C12 C7 C8 C14 175.1(6) . . . . ?
N2 C7 C8 C14 -5.0(8) . . . . ?
C7 C8 C9 C10 2.1(10) . . . . ?
C14 C8 C9 C10 -175.3(7) . . . . ?
C8 C9 C10 C11 -0.9(12) . . . . ?
C9 C10 C11 C12 -0.1(12) . . . . ?
C10 C11 C12 C7 -0.1(10) . . . . ?
C10 C11 C12 C13 179.0(7) . . . . ?
C8 C7 C12 C11 1.4(9) . . . . ?
N2 C7 C12 C11 -178.5(5) . . . . ?
C8 C7 C12 C13 -177.7(6) . . . . ?
N2 C7 C12 C13 2.3(8) . . . . ?
C2 N1 C15 C20 -107.8(5) . . . . ?
Ru1 N1 C15 C20 78.1(4) . . . . ?
C2 N1 C15 C16 75.8(5) . . . . ?
Ru1 N1 C15 C16 -98.2(4) . . . . ?
C20 C15 C16 C17 0.8(6) . . . . ?
N1 C15 C16 C17 177.1(4) . . . . ?
C20 C15 C16 C22 178.8(4) . . . . ?
N1 C15 C16 C22 -5.0(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C22 C16 C17 C18 -177.5(4) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
C17 C18 C19 C20 1.5(7) . . . . ?
C18 C19 C20 C15 -0.2(7) . . . . ?
C18 C19 C20 C21 178.3(4) . . . . ?
C16 C15 C20 C19 -1.0(6) . . . . ?
N1 C15 C20 C19 -177.1(4) . . . . ?
C16 C15 C20 C21 -179.5(4) . . . . ?
N1 C15 C20 C21 4.4(6) . . . . ?
C1 Fe1 C23 C27 -57.5(7) . . . . ?
C6 Fe1 C23 C27 73.8(4) . . . . ?
C2 Fe1 C23 C27 170.0(4) . . . . ?
C25 Fe1 C23 C27 -79.8(4) . . . . ?
C24 Fe1 C23 C27 -117.4(5) . . . . ?
C26 Fe1 C23 C27 -36.3(4) . . . . ?
C1 Fe1 C23 C24 60.0(6) . . . . ?
C6 Fe1 C23 C24 -168.8(3) . . . . ?
C2 Fe1 C23 C24 -72.6(4) . . . . ?
C25 Fe1 C23 C24 37.6(3) . . . . ?
C26 Fe1 C23 C24 81.1(4) . . . . ?
C27 Fe1 C23 C24 117.4(5) . . . . ?
C27 C23 C24 C25 0.3(7) . . . . ?
Fe1 C23 C24 C25 -61.4(4) . . . . ?
C27 C23 C24 Fe1 61.6(4) . . . . ?
C1 Fe1 C24 C25 -34.0(4) . . . . ?
C6 Fe1 C24 C25 136.9(4) . . . . ?
C2 Fe1 C24 C25 -133.7(4) . . . . ?
C26 Fe1 C24 C25 37.9(4) . . . . ?
C23 Fe1 C24 C25 117.6(5) . . . . ?
C27 Fe1 C24 C25 80.1(4) . . . . ?
C1 Fe1 C24 C23 -151.6(3) . . . . ?
C6 Fe1 C24 C23 19.3(5) . . . . ?
C2 Fe1 C24 C23 108.7(4) . . . . ?
C25 Fe1 C24 C23 -117.6(5) . . . . ?
C26 Fe1 C24 C23 -79.7(4) . . . . ?
C27 Fe1 C24 C23 -37.5(4) . . . . ?
C23 C24 C25 C26 0.5(7) . . . . ?
Fe1 C24 C25 C26 -61.4(4) . . . . ?
C23 C24 C25 Fe1 61.9(4) . . . . ?
C1 Fe1 C25 C24 152.1(4) . . . . ?
C6 Fe1 C25 C24 -117.2(6) . . . . ?
C2 Fe1 C25 C24 50.9(4) . . . . ?
C26 Fe1 C25 C24 -117.9(5) . . . . ?
C23 Fe1 C25 C24 -38.0(3) . . . . ?
C27 Fe1 C25 C24 -80.5(4) . . . . ?
C1 Fe1 C25 C26 -89.9(4) . . . . ?
C6 Fe1 C25 C26 0.8(8) . . . . ?
C2 Fe1 C25 C26 168.8(4) . . . . ?
C24 Fe1 C25 C26 117.9(5) . . . . ?
C23 Fe1 C25 C26 80.0(4) . . . . ?
C27 Fe1 C25 C26 37.4(4) . . . . ?
C24 C25 C26 C27 -1.1(7) . . . . ?
Fe1 C25 C26 C27 -62.6(4) . . . . ?
C24 C25 C26 Fe1 61.6(4) . . . . ?
C1 Fe1 C26 C27 -152.9(4) . . . . ?
C6 Fe1 C26 C27 -62.5(4) . . . . ?
C2 Fe1 C26 C27 96.3(6) . . . . ?
C25 Fe1 C26 C27 117.1(5) . . . . ?
C24 Fe1 C26 C27 79.7(4) . . . . ?
C23 Fe1 C26 C27 36.6(4) . . . . ?
C1 Fe1 C26 C25 90.0(4) . . . . ?
C6 Fe1 C26 C25 -179.6(4) . . . . ?
C2 Fe1 C26 C25 -20.8(7) . . . . ?
C24 Fe1 C26 C25 -37.3(4) . . . . ?
C23 Fe1 C26 C25 -80.5(4) . . . . ?
C27 Fe1 C26 C25 -117.1(5) . . . . ?
C25 C26 C27 C23 1.2(7) . . . . ?
Fe1 C26 C27 C23 -60.2(4) . . . . ?
C25 C26 C27 Fe1 61.5(4) . . . . ?
C24 C23 C27 C26 -0.9(7) . . . . ?
Fe1 C23 C27 C26 59.9(4) . . . . ?
C24 C23 C27 Fe1 -60.8(4) . . . . ?
C1 Fe1 C27 C26 32.9(5) . . . . ?
C6 Fe1 C27 C26 126.5(4) . . . . ?
C2 Fe1 C27 C26 -133.8(4) . . . . ?
C25 Fe1 C27 C26 -38.6(4) . . . . ?
C24 Fe1 C27 C26 -81.5(4) . . . . ?
C23 Fe1 C27 C26 -119.6(5) . . . . ?
C1 Fe1 C27 C23 152.5(4) . . . . ?
C6 Fe1 C27 C23 -113.9(4) . . . . ?
C2 Fe1 C27 C23 -14.2(5) . . . . ?
C25 Fe1 C27 C23 81.0(4) . . . . ?
C24 Fe1 C27 C23 38.1(4) . . . . ?
C26 Fe1 C27 C23 119.6(5) . . . . ?
C4 N4 C28 C33 88.2(6) . . . . ?
C4 N4 C28 C29 -95.4(6) . . . . ?
C33 C28 C29 C30 -5.9(7) . . . . ?
N4 C28 C29 C30 178.0(4) . . . . ?
C33 C28 C29 C35 173.6(5) . . . . ?
N4 C28 C29 C35 -2.5(7) . . . . ?
C28 C29 C30 C31 2.1(7) . . . . ?
C35 C29 C30 C31 -177.5(5) . . . . ?
C29 C30 C31 C32 1.0(8) . . . . ?
C30 C31 C32 C33 -0.6(8) . . . . ?
C29 C28 C33 C32 6.4(7) . . . . ?
N4 C28 C33 C32 -177.4(4) . . . . ?
C29 C28 C33 C34 -174.2(4) . . . . ?
N4 C28 C33 C34 2.1(7) . . . . ?
C31 C32 C33 C28 -3.0(7) . . . . ?
C31 C32 C33 C34 177.6(5) . . . . ?
C4 Ru1 C36 C41 -166.1(4) . . . . ?
N1 Ru1 C36 C41 44.1(4) . . . . ?
C40 Ru1 C36 C41 -29.5(3) . . . . ?
C37 Ru1 C36 C41 -134.7(5) . . . . ?
C38 Ru1 C36 C41 -103.5(3) . . . . ?
C39 Ru1 C36 C41 -66.6(3) . . . . ?
Cl1 Ru1 C36 C41 127.5(3) . . . . ?
C4 Ru1 C36 C37 -31.4(6) . . . . ?
N1 Ru1 C36 C37 178.8(3) . . . . ?
C40 Ru1 C36 C37 105.2(4) . . . . ?
C38 Ru1 C36 C37 31.2(3) . . . . ?
C39 Ru1 C36 C37 68.0(3) . . . . ?
C41 Ru1 C36 C37 134.7(5) . . . . ?
Cl1 Ru1 C36 C37 -97.9(3) . . . . ?
C4 Ru1 C36 C42 80.4(6) . . . . ?
N1 Ru1 C36 C42 -69.4(6) . . . . ?
C40 Ru1 C36 C42 -143.0(6) . . . . ?
C37 Ru1 C36 C42 111.8(7) . . . . ?
C38 Ru1 C36 C42 143.0(6) . . . . ?
C39 Ru1 C36 C42 179.8(6) . . . . ?
C41 Ru1 C36 C42 -113.5(6) . . . . ?
Cl1 Ru1 C36 C42 13.9(5) . . . . ?
C41 C36 C37 C38 -9.1(7) . . . . ?
C42 C36 C37 C38 167.6(4) . . . . ?
Ru1 C36 C37 C38 -58.9(3) . . . . ?
C41 C36 C37 Ru1 49.8(4) . . . . ?
C42 C36 C37 Ru1 -133.5(4) . . . . ?
C4 Ru1 C37 C38 -67.2(4) . . . . ?
N1 Ru1 C37 C38 124.7(6) . . . . ?
C40 Ru1 C37 C38 65.1(3) . . . . ?
C39 Ru1 C37 C38 28.5(3) . . . . ?
C41 Ru1 C37 C38 101.8(4) . . . . ?
C36 Ru1 C37 C38 128.3(5) . . . . ?
Cl1 Ru1 C37 C38 -148.1(3) . . . . ?
C4 Ru1 C37 C36 164.4(3) . . . . ?
N1 Ru1 C37 C36 -3.6(9) . . . . ?
C40 Ru1 C37 C36 -63.3(3) . . . . ?
C38 Ru1 C37 C36 -128.3(5) . . . . ?
C39 Ru1 C37 C36 -99.8(4) . . . . ?
C41 Ru1 C37 C36 -26.6(3) . . . . ?
Cl1 Ru1 C37 C36 83.6(3) . . . . ?
C36 C37 C38 C39 6.2(7) . . . . ?
Ru1 C37 C38 C39 -54.9(4) . . . . ?
C36 C37 C38 Ru1 61.0(4) . . . . ?
C4 Ru1 C38 C37 125.1(3) . . . . ?
N1 Ru1 C38 C37 -153.9(3) . . . . ?
C40 Ru1 C38 C37 -103.5(3) . . . . ?
C39 Ru1 C38 C37 -133.0(4) . . . . ?
C41 Ru1 C38 C37 -65.7(3) . . . . ?
C36 Ru1 C38 C37 -31.0(3) . . . . ?
Cl1 Ru1 C38 C37 39.9(3) . . . . ?
C4 Ru1 C38 C39 -101.9(3) . . . . ?
N1 Ru1 C38 C39 -21.0(5) . . . . ?
C40 Ru1 C38 C39 29.4(3) . . . . ?
C37 Ru1 C38 C39 133.0(4) . . . . ?
C41 Ru1 C38 C39 67.3(3) . . . . ?
C36 Ru1 C38 C39 102.0(3) . . . . ?
Cl1 Ru1 C38 C39 172.8(2) . . . . ?
C37 C38 C39 C40 2.8(7) . . . . ?
Ru1 C38 C39 C40 -51.7(4) . . . . ?
C37 C38 C39 C45 -174.4(4) . . . . ?
Ru1 C38 C39 C45 131.1(4) . . . . ?
C37 C38 C39 Ru1 54.5(4) . . . . ?
C4 Ru1 C39 C40 -141.3(3) . . . . ?
N1 Ru1 C39 C40 -59.9(3) . . . . ?
C37 Ru1 C39 C40 103.0(3) . . . . ?
C38 Ru1 C39 C40 131.5(4) . . . . ?
C41 Ru1 C39 C40 31.1(3) . . . . ?
C36 Ru1 C39 C40 66.0(3) . . . . ?
Cl1 Ru1 C39 C40 113.4(4) . . . . ?
C4 Ru1 C39 C38 87.2(3) . . . . ?
N1 Ru1 C39 C38 168.6(2) . . . . ?
C40 Ru1 C39 C38 -131.5(4) . . . . ?
C37 Ru1 C39 C38 -28.5(3) . . . . ?
C41 Ru1 C39 C38 -100.4(3) . . . . ?
C36 Ru1 C39 C38 -65.4(3) . . . . ?
Cl1 Ru1 C39 C38 -18.0(6) . . . . ?
C4 Ru1 C39 C45 -28.0(5) . . . . ?
N1 Ru1 C39 C45 53.4(5) . . . . ?
C40 Ru1 C39 C45 113.3(6) . . . . ?
C37 Ru1 C39 C45 -143.7(5) . . . . ?
C38 Ru1 C39 C45 -115.2(6) . . . . ?
C41 Ru1 C39 C45 144.4(5) . . . . ?
C36 Ru1 C39 C45 179.4(5) . . . . ?
Cl1 Ru1 C39 C45 -133.2(4) . . . . ?
C38 C39 C40 C41 -9.0(7) . . . . ?
C45 C39 C40 C41 168.2(4) . . . . ?
Ru1 C39 C40 C41 -61.9(4) . . . . ?
C38 C39 C40 Ru1 52.9(4) . . . . ?
C45 C39 C40 Ru1 -129.9(4) . . . . ?
C4 Ru1 C40 C39 54.1(4) . . . . ?
N1 Ru1 C40 C39 127.8(3) . . . . ?
C37 Ru1 C40 C39 -65.6(3) . . . . ?
C38 Ru1 C40 C39 -29.3(3) . . . . ?
C41 Ru1 C40 C39 -129.0(4) . . . . ?
C36 Ru1 C40 C39 -101.4(3) . . . . ?
Cl1 Ru1 C40 C39 -146.6(2) . . . . ?
C4 Ru1 C40 C41 -177.0(2) . . . . ?
N1 Ru1 C40 C41 -103.2(3) . . . . ?
C37 Ru1 C40 C41 63.4(3) . . . . ?
C38 Ru1 C40 C41 99.7(3) . . . . ?
C39 Ru1 C40 C41 129.0(4) . . . . ?
C36 Ru1 C40 C41 27.6(2) . . . . ?
Cl1 Ru1 C40 C41 -17.6(4) . . . . ?
C37 C36 C41 C40 3.2(7) . . . . ?
C42 C36 C41 C40 -173.6(4) . . . . ?
Ru1 C36 C41 C40 51.9(4) . . . . ?
C37 C36 C41 Ru1 -48.7(4) . . . . ?
C42 C36 C41 Ru1 134.5(4) . . . . ?
C39 C40 C41 C36 6.1(7) . . . . ?
Ru1 C40 C41 C36 -55.5(4) . . . . ?
C39 C40 C41 Ru1 61.6(4) . . . . ?
C4 Ru1 C41 C36 144.7(8) . . . . ?
N1 Ru1 C41 C36 -146.1(3) . . . . ?
C40 Ru1 C41 C36 132.5(4) . . . . ?
C37 Ru1 C41 C36 27.8(3) . . . . ?
C38 Ru1 C41 C36 64.7(3) . . . . ?
C39 Ru1 C41 C36 101.8(3) . . . . ?
Cl1 Ru1 C41 C36 -57.8(3) . . . . ?
C4 Ru1 C41 C40 12.2(10) . . . . ?
N1 Ru1 C41 C40 81.4(3) . . . . ?
C37 Ru1 C41 C40 -104.7(3) . . . . ?
C38 Ru1 C41 C40 -67.8(3) . . . . ?
C39 Ru1 C41 C40 -30.7(3) . . . . ?
C36 Ru1 C41 C40 -132.5(4) . . . . ?
Cl1 Ru1 C41 C40 169.7(2) . . . . ?
C41 C36 C42 C44 -149.5(5) . . . . ?
C37 C36 C42 C44 33.8(6) . . . . ?
Ru1 C36 C42 C44 -56.2(7) . . . . ?
C41 C36 C42 C43 87.3(5) . . . . ?
C37 C36 C42 C43 -89.4(6) . . . . ?
Ru1 C36 C42 C43 -179.4(4) . . . . ?
C49 O2 C46 C47 0.7(6) . . . . ?
O2 C46 C47 C48 -19.9(6) . . . . ?
C46 C47 C48 C49 30.7(6) . . . . ?
C46 O2 C49 C48 19.3(6) . . . . ?
C47 C48 C49 O2 -31.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.111
