# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H32 Cl Fe N2 O P2, 0.5Br, 0.5Cl'
_chemical_formula_sum            'C15 H32 Br0.5 Cl1.5 Fe N2 O P2'
_chemical_formula_weight         467.35

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.1588(5)
_cell_length_b                   7.6800(2)
_cell_length_c                   21.6873(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3820(17)
_cell_angle_gamma                90.00
_cell_volume                     2102.73(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    11795
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    2.015
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            11795
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         27.45
_reflns_number_total             4764
_reflns_number_gt                3585
_reflns_threshold_expression     I>2σ(I)


_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        Denzo-SMN
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL V6.1'

_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)+(0.0570P)²+1.6339P] 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       ?
_refine_ls_number_reflns         4764
_refine_ls_number_parameters     227
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Fe1 Fe 0.28043(3) 0.87434(5) 0.129502(19) 0.02418(13) Uani 1 1 d . A .
Cl1 Cl 0.15349(6) 1.09908(10) 0.08960(4) 0.03101(19) Uani 1 1 d . . .
P1 P 0.26953(6) 0.79414(11) 0.02866(4) 0.02698(19) Uani 1 1 d . A .
P2 P 0.15375(6) 0.73296(11) 0.15808(4) 0.0300(2) Uani 1 1 d . . .
O1 O 0.42705(19) 0.5961(3) 0.17870(12) 0.0389(6) Uani 1 1 d . A .
N1 N 0.3944(2) 1.0414(3) 0.12064(13) 0.0287(6) Uani 1 1 d . . .
H1N H 0.455(3) 0.990(5) 0.1308(16) 0.036(10) Uiso 1 1 d . . .
N2 N 0.3078(2) 0.9925(4) 0.21295(12) 0.0318(6) Uani 1 1 d . . .
C1 C 0.3766(3) 0.9279(4) 0.01409(15) 0.0321(7) Uani 1 1 d . . .
H1A H 0.4444 0.8633 0.0271 0.039 Uiso 1 1 calc R A .
H1B H 0.3607 0.9564 -0.0322 0.039 Uiso 1 1 calc R . .
C2 C 0.3852(3) 1.0939(4) 0.05330(16) 0.0358(8) Uani 1 1 d . A .
H2A H 0.4482 1.1615 0.0514 0.043 Uiso 1 1 calc R . .
H2B H 0.3215 1.1671 0.0363 0.043 Uiso 1 1 calc R . .
C3 C 0.4009(3) 1.1897(4) 0.16518(17) 0.0393(8) Uani 1 1 d . A .
H3A H 0.3585 1.2885 0.1421 0.047 Uiso 1 1 calc R . .
H3B H 0.4754 1.2285 0.1819 0.047 Uiso 1 1 calc R . .
C4 C 0.3597(3) 1.1345(5) 0.21957(17) 0.0387(8) Uani 1 1 d . A .
H4A H 0.3717 1.2024 0.2576 0.046 Uiso 1 1 calc R . .
C5 C 0.2588(3) 0.9285(5) 0.26189(16) 0.0414(9) Uani 1 1 d . A .
H5A H 0.2558 1.0232 0.2923 0.050 Uiso 1 1 calc R . .
H5B H 0.3012 0.8317 0.2864 0.050 Uiso 1 1 calc R . .
C6 C 0.1471(3) 0.8656(5) 0.22766(17) 0.0417(9) Uani 1 1 d . A .
H6A H 0.0995 0.9665 0.2131 0.050 Uiso 1 1 calc R . .
H6B H 0.1189 0.7951 0.2573 0.050 Uiso 1 1 calc R . .
C7 C 0.3021(3) 0.5701(4) 0.01259(17) 0.0416(9) Uani 1 1 d . . .
H7A H 0.3537 0.5249 0.0518 0.050 Uiso 1 1 calc R A .
H7B H 0.2369 0.4993 0.0055 0.050 Uiso 1 1 calc R . .
C8 C 0.3471(4) 0.5395(6) -0.0437(2) 0.0651(13) Uani 1 1 d . A .
H8A H 0.3556 0.4141 -0.0491 0.098 Uiso 1 1 calc R . .
H8B H 0.4162 0.5969 -0.0353 0.098 Uiso 1 1 calc R . .
H8C H 0.2987 0.5876 -0.0829 0.098 Uiso 1 1 calc R . .
C9 C 0.1490(3) 0.8504(6) -0.03412(16) 0.0476(10) Uani 1 1 d . . .
H9A H 0.0899 0.7859 -0.0249 0.057 Uiso 1 1 calc R A .
H9B H 0.1354 0.9758 -0.0294 0.057 Uiso 1 1 calc R . .
C10 C 0.1427(3) 0.8195(7) -0.10257(17) 0.0645(13) Uani 1 1 d . A .
H10A H 0.0735 0.8576 -0.1297 0.097 Uiso 1 1 calc R . .
H10B H 0.1518 0.6950 -0.1094 0.097 Uiso 1 1 calc R . .
H10C H 0.1987 0.8854 -0.1138 0.097 Uiso 1 1 calc R . .
C11 C 0.1825(3) 0.5132(5) 0.18916(17) 0.0368(8) Uani 1 1 d . A .
H11A H 0.1899 0.4380 0.1536 0.044 Uiso 1 1 calc R . .
H11B H 0.2520 0.5149 0.2221 0.044 Uiso 1 1 calc R . .
C12 C 0.1024(3) 0.4278(5) 0.2188(2) 0.0502(10) Uani 1 1 d . . .
H12A H 0.1283 0.3126 0.2355 0.075 Uiso 1 1 calc R A .
H12B H 0.0342 0.4156 0.1859 0.075 Uiso 1 1 calc R . .
H12C H 0.0932 0.5006 0.2540 0.075 Uiso 1 1 calc R . .
C13 C 0.0185(3) 0.7223(5) 0.10429(18) 0.0463(9) Uani 1 1 d D A 1
H13A H -0.0310 0.7001 0.1303 0.056 Uiso 0.559(8) 1 calc PR B 1
H13B H 0.0001 0.8367 0.0831 0.056 Uiso 0.559(8) 1 calc PR B 1
C14 C 0.0036(7) 0.5886(10) 0.0552(4) 0.067(3) Uani 0.559(8) 1 d PD A 1
H14A H -0.0637 0.6083 0.0222 0.100 Uiso 0.559(8) 1 calc PR B 1
H14B H 0.0024 0.4739 0.0748 0.100 Uiso 0.559(8) 1 calc PR B 1
H14C H 0.0619 0.5935 0.0354 0.100 Uiso 0.559(8) 1 calc PR B 1
H13C H 0.0099 0.8241 0.0753 0.056 Uiso 0.441(8) 1 calc PR B 2
H13D H 0.0153 0.6176 0.0771 0.056 Uiso 0.441(8) 1 calc PR B 2
C14A C -0.0749(6) 0.7171(11) 0.1276(4) 0.042(2) Uani 0.441(8) 1 d PD A 2
H14D H -0.1381 0.7003 0.0912 0.063 Uiso 0.441(8) 1 calc PR B 2
H14E H -0.0809 0.8270 0.1492 0.063 Uiso 0.441(8) 1 calc PR B 2
H14F H -0.0685 0.6205 0.1579 0.063 Uiso 0.441(8) 1 calc PR B 2
C15 C 0.3697(2) 0.7064(4) 0.15934(14) 0.0280(7) Uani 1 1 d . . .
Br1 Br 0.63977(4) 0.92172(7) 0.15003(2) 0.04105(16) Uani 0.50 1 d P . .
Cl2 Cl 0.63977(4) 0.92172(7) 0.15003(2) 0.04105(16) Uani 0.50 1 d 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
Fe1 C15 1.742(3) . ?
Fe1 N2 1.965(3) . ?
Fe1 N1 2.023(3) . ?
Fe1 P2 2.2192(9) . ?
Fe1 P1 2.2374(8) . ?
Fe1 Cl1 2.3880(8) . ?
P1 C9 1.827(3) . ?
P1 C7 1.830(3) . ?
P1 C1 1.842(3) . ?
P2 C11 1.817(4) . ?
P2 C13 1.834(4) . ?
P2 C6 1.843(3) . ?
O1 C15 1.133(4) . ?
N1 C3 1.481(4) . ?
N1 C2 1.487(4) . ?
N2 C4 1.273(5) . ?
N2 C5 1.473(4) . ?
C1 C2 1.519(5) . ?
C3 C4 1.492(5) . ?
C5 C6 1.526(5) . ?
C7 C8 1.517(5) . ?
C9 C10 1.482(5) . ?
C11 C12 1.529(5) . ?
C13 C14 1.452(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Fe1 N2 94.06(12) . . ?
C15 Fe1 N1 93.72(13) . . ?
N2 Fe1 N1 81.18(11) . . ?
C15 Fe1 P2 90.84(10) . . ?
N2 Fe1 P2 85.73(9) . . ?
N1 Fe1 P2 166.40(8) . . ?
C15 Fe1 P1 90.56(10) . . ?
N2 Fe1 P1 166.42(9) . . ?
N1 Fe1 P1 85.79(8) . . ?
P2 Fe1 P1 106.99(3) . . ?
C15 Fe1 Cl1 178.04(10) . . ?
N2 Fe1 Cl1 85.85(8) . . ?
N1 Fe1 Cl1 88.20(8) . . ?
P2 Fe1 Cl1 87.20(3) . . ?
P1 Fe1 Cl1 89.96(3) . . ?
C9 P1 C7 106.32(19) . . ?
C9 P1 C1 106.59(17) . . ?
C7 P1 C1 105.07(16) . . ?
C9 P1 Fe1 117.80(12) . . ?
C7 P1 Fe1 119.41(12) . . ?
C1 P1 Fe1 99.96(10) . . ?
C11 P2 C13 104.92(17) . . ?
C11 P2 C6 105.23(17) . . ?
C13 P2 C6 106.51(17) . . ?
C11 P2 Fe1 117.63(11) . . ?
C13 P2 Fe1 120.98(12) . . ?
C6 P2 Fe1 99.84(12) . . ?
C3 N1 C2 113.9(3) . . ?
C3 N1 Fe1 109.5(2) . . ?
C2 N1 Fe1 114.1(2) . . ?
C4 N2 C5 122.3(3) . . ?
C4 N2 Fe1 116.9(2) . . ?
C5 N2 Fe1 120.4(2) . . ?
C2 C1 P1 108.1(2) . . ?
N1 C2 C1 107.2(2) . . ?
N1 C3 C4 109.3(3) . . ?
N2 C4 C3 117.2(3) . . ?
N2 C5 C6 108.2(3) . . ?
C5 C6 P2 108.2(2) . . ?
C8 C7 P1 117.7(3) . . ?
C10 C9 P1 120.0(3) . . ?
C12 C11 P2 117.3(3) . . ?
C14 C13 P2 113.9(4) . . ?
O1 C15 Fe1 179.4(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl2 0.86(4) 2.41(4) 3.243(3) 164(3) .
N1 H1N Br1 0.86(4) 2.41(4) 3.243(3) 164(3) .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 1022766'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H44 Fe N2 O P2 Ru, F6 P'
_chemical_formula_sum            'C25 H44 F6 Fe N2 O P3 Ru'
_chemical_formula_weight         752.45

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.4983(2)
_cell_length_b                   21.6914(8)
_cell_length_c                   17.3708(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.653(1)
_cell_angle_gamma                90.00
_cell_volume                     3195.63(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    9339
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      26.97

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1540
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28470
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.99
_reflns_number_total             6938
_reflns_number_gt                4952
_reflns_threshold_expression     I>2σ(I)


_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        Denzo-SMN
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL V6.1'


_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)+(0.0563P)²+10.9987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6938
_refine_ls_number_parameters     289
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.017
_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 0.46200(4) 0.413680(19) 0.69213(3) 0.03190(13) Uani 1 1 d . A .
Fe1 Fe 0.29432(7) 0.35612(3) 0.79301(4) 0.02086(16) Uani 1 1 d . . .
P1 P 0.22456(14) 0.26150(5) 0.81308(7) 0.0250(3) Uani 1 1 d D A .
P2 P 0.2547(2) 0.40331(6) 0.90066(8) 0.0454(4) Uani 1 1 d D A .
O1 O -0.0122(4) 0.3856(2) 0.7224(3) 0.0526(11) Uani 1 1 d . . .
N1 N 0.4962(8) 0.3901(4) 0.8230(5) 0.0201(18) Uiso 0.529(8) 1 d PD A 1
C2 C 0.6198(8) 0.3682(4) 0.7831(6) 0.024(2) Uiso 0.529(8) 1 d PD A 1
H2A H 0.7323 0.3803 0.7951 0.029 Uiso 0.529(8) 1 calc PR A 1
C3 C 0.5709(9) 0.3276(4) 0.7240(6) 0.0183(18) Uiso 0.529(8) 1 d PD A 1
H3A H 0.6446 0.3049 0.6915 0.022 Uiso 0.529(8) 1 calc PR A 1
N4 N 0.4088(9) 0.3214(4) 0.7170(5) 0.024(2) Uiso 0.529(8) 1 d PD A 1
C5 C 0.3317(13) 0.2742(4) 0.6666(5) 0.026(2) Uiso 0.529(8) 1 d PD A 1
H5A H 0.4088 0.2556 0.6330 0.031 Uiso 0.529(8) 1 calc PR A 1
H5B H 0.2453 0.2929 0.6334 0.031 Uiso 0.529(8) 1 calc PR A 1
C6 C 0.2661(18) 0.2249(4) 0.7195(4) 0.031(4) Uiso 0.529(8) 1 d PD A 1
H6A H 0.3438 0.1913 0.7283 0.038 Uiso 0.529(8) 1 calc PR A 1
H6B H 0.1680 0.2071 0.6950 0.038 Uiso 0.529(8) 1 calc PR A 1
C7 C 0.5304(10) 0.4340(4) 0.8890(5) 0.0223(19) Uiso 0.529(8) 1 d PD A 1
H7A H 0.6129 0.4634 0.8749 0.027 Uiso 0.529(8) 1 calc PR A 1
H7B H 0.5725 0.4104 0.9346 0.027 Uiso 0.529(8) 1 calc PR A 1
C8 C 0.3871(12) 0.4698(4) 0.9104(6) 0.035(2) Uiso 0.529(8) 1 d PD A 1
H8A H 0.3578 0.5032 0.8734 0.042 Uiso 0.529(8) 1 calc PR A 1
H8B H 0.3976 0.4863 0.9637 0.042 Uiso 0.529(8) 1 calc PR A 1
N1A N 0.5161(8) 0.3759(4) 0.8015(5) 0.020(2) Uiso 0.471(8) 1 d PD A 2
C2A C 0.6160(10) 0.3510(5) 0.7503(6) 0.023(2) Uiso 0.471(8) 1 d PD A 2
H2AA H 0.7331 0.3562 0.7551 0.028 Uiso 0.471(8) 1 calc PR A 2
C3A C 0.5367(11) 0.3159(5) 0.6927(7) 0.023(2) Uiso 0.471(8) 1 d PD A 2
H3AA H 0.5892 0.2956 0.6494 0.028 Uiso 0.471(8) 1 calc PR A 2
N4A N 0.3755(10) 0.3169(4) 0.6991(6) 0.021(2) Uiso 0.471(8) 1 d PD A 2
C5A C 0.2710(15) 0.2722(4) 0.6575(6) 0.027(3) Uiso 0.471(8) 1 d PD A 2
H5AA H 0.3247 0.2532 0.6145 0.032 Uiso 0.471(8) 1 calc PR A 2
H5AB H 0.1735 0.2927 0.6363 0.032 Uiso 0.471(8) 1 calc PR A 2
C6A C 0.232(2) 0.2232(4) 0.7175(4) 0.027(4) Uiso 0.471(8) 1 d PD A 2
H6AA H 0.3142 0.1907 0.7200 0.032 Uiso 0.471(8) 1 calc PR A 2
H6AB H 0.1294 0.2037 0.7026 0.032 Uiso 0.471(8) 1 calc PR A 2
C7A C 0.5834(12) 0.4143(5) 0.8679(6) 0.034(3) Uiso 0.471(8) 1 d PD A 2
H7AA H 0.6568 0.4457 0.8497 0.040 Uiso 0.471(8) 1 calc PR A 2
H7AB H 0.6409 0.3881 0.9069 0.040 Uiso 0.471(8) 1 calc PR A 2
C8A C 0.4432(10) 0.4447(6) 0.9017(7) 0.043(3) Uiso 0.471(8) 1 d PD A 2
H8AA H 0.4238 0.4842 0.8741 0.052 Uiso 0.471(8) 1 calc PR A 2
H8AB H 0.4743 0.4551 0.9561 0.052 Uiso 0.471(8) 1 calc PR A 2
C9 C 0.3449(6) 0.2139(2) 0.8804(3) 0.0341(11) Uani 1 1 d . . .
H9A H 0.3174 0.2232 0.9336 0.041 Uiso 1 1 calc R A .
H9B H 0.3202 0.1699 0.8701 0.041 Uiso 1 1 calc R . .
C10 C 0.5218(7) 0.2242(3) 0.8742(3) 0.0449(14) Uani 1 1 d . A .
H10A H 0.5810 0.1979 0.9115 0.067 Uiso 1 1 calc R . .
H10B H 0.5472 0.2676 0.8851 0.067 Uiso 1 1 calc R . .
H10C H 0.5503 0.2140 0.8219 0.067 Uiso 1 1 calc R . .
C11 C 0.0220(6) 0.2449(3) 0.8364(3) 0.0412(13) Uani 1 1 d . . .
H11A H 0.0027 0.2657 0.8857 0.049 Uiso 1 1 calc R A .
H11B H -0.0503 0.2635 0.7960 0.049 Uiso 1 1 calc R . .
C12 C -0.0210(8) 0.1771(3) 0.8439(4) 0.0574(18) Uani 1 1 d . A .
H12A H -0.1311 0.1735 0.8570 0.086 Uiso 1 1 calc R . .
H12B H 0.0478 0.1580 0.8846 0.086 Uiso 1 1 calc R . .
H12C H -0.0074 0.1561 0.7948 0.086 Uiso 1 1 calc R . .
C13 C 0.2794(7) 0.3585(2) 0.9898(3) 0.0390(13) Uani 1 1 d . . .
H13A H 0.2823 0.3148 0.9892 0.047 Uiso 1 1 calc R A .
C14 C 0.2951(8) 0.3948(3) 1.0651(3) 0.0496(15) Uani 1 1 d . A .
H14A H 0.3077 0.3660 1.1086 0.074 Uiso 1 1 calc R . .
H14B H 0.2003 0.4198 1.0701 0.074 Uiso 1 1 calc R . .
H14C H 0.3876 0.4218 1.0650 0.074 Uiso 1 1 calc R . .
C15 C 0.0555(11) 0.4412(5) 0.9135(6) 0.042(3) Uiso 0.529(8) 1 d PD A 1
H15A H -0.0275 0.4092 0.9075 0.050 Uiso 0.529(8) 1 calc PR A 1
H15B H 0.0550 0.4573 0.9667 0.050 Uiso 0.529(8) 1 calc PR A 1
C16 C 0.0124(13) 0.4941(5) 0.8570(6) 0.042(3) Uiso 0.529(8) 1 d PD A 1
H16A H -0.0912 0.5106 0.8677 0.063 Uiso 0.529(8) 1 calc PR A 1
H16B H 0.0092 0.4785 0.8040 0.063 Uiso 0.529(8) 1 calc PR A 1
H16C H 0.0918 0.5267 0.8634 0.063 Uiso 0.529(8) 1 calc PR A 1
C15A C 0.1312(12) 0.4674(4) 0.9128(7) 0.044(3) Uiso 0.471(8) 1 d PD A 2
H15C H 0.1670 0.4923 0.9583 0.053 Uiso 0.471(8) 1 calc PR A 2
H15D H 0.1232 0.4939 0.8663 0.053 Uiso 0.471(8) 1 calc PR A 2
C16A C -0.0232(14) 0.4343(6) 0.9249(7) 0.043(3) Uiso 0.471(8) 1 d PD A 2
H16D H -0.1057 0.4648 0.9329 0.064 Uiso 0.471(8) 1 calc PR A 2
H16E H -0.0098 0.4075 0.9702 0.064 Uiso 0.471(8) 1 calc PR A 2
H16F H -0.0536 0.4094 0.8793 0.064 Uiso 0.471(8) 1 calc PR A 2
C27 C 0.1101(3) 0.37384(10) 0.75340(13) 0.0289(10) Uani 1 1 d . A .
C17 C 0.3307(3) 0.48560(10) 0.62967(13) 0.023(3) Uani 0.25 1 d PR A 1
C18 C 0.4469(3) 0.51742(10) 0.67672(13) 0.023(3) Uani 0.25 1 d PR A 1
C19 C 0.5974(3) 0.49671(10) 0.65664(13) 0.023(3) Uani 0.25 1 d PR A 1
C20 C 0.5742(3) 0.45209(10) 0.59716(13) 0.023(3) Uani 0.25 1 d PR A 1
C21 C 0.4094(3) 0.44523(10) 0.58051(13) 0.023(3) Uani 0.25 1 d PR A 1
C22 C 0.1545(3) 0.49334(10) 0.63156(13) 0.028(2) Uani 0.25 1 d PR A 1
H22A H 0.1202 0.5285 0.5993 0.042 Uiso 0.25 1 calc PR A 1
H22B H 0.1272 0.5007 0.6848 0.042 Uiso 0.25 1 calc PR A 1
H22C H 0.1016 0.4558 0.6119 0.042 Uiso 0.25 1 calc PR A 1
C23 C 0.4158(3) 0.56492(10) 0.73743(13) 0.028(2) Uani 0.25 1 d PR A 1
H23A H 0.4158 0.6062 0.7144 0.042 Uiso 0.25 1 calc PR A 1
H23B H 0.4985 0.5625 0.7793 0.042 Uiso 0.25 1 calc PR A 1
H23C H 0.3130 0.5569 0.7580 0.042 Uiso 0.25 1 calc PR A 1
C24 C 0.7544(3) 0.51832(10) 0.69223(13) 0.028(2) Uani 0.25 1 d PR A 1
H24A H 0.7870 0.5556 0.6657 0.042 Uiso 0.25 1 calc PR A 1
H24B H 0.8334 0.4859 0.6871 0.042 Uiso 0.25 1 calc PR A 1
H24C H 0.7447 0.5274 0.7470 0.042 Uiso 0.25 1 calc PR A 1
C25 C 0.7023(3) 0.41795(10) 0.55845(13) 0.028(2) Uani 0.25 1 d PR A 1
H25A H 0.7388 0.4430 0.5162 0.042 Uiso 0.25 1 calc PR A 1
H25B H 0.6606 0.3787 0.5379 0.042 Uiso 0.25 1 calc PR A 1
H25C H 0.7907 0.4099 0.5961 0.042 Uiso 0.25 1 calc PR A 1
C26 C 0.3315(3) 0.40251(10) 0.52096(13) 0.028(2) Uani 0.25 1 d PR A 1
H26A H 0.3150 0.4243 0.4717 0.042 Uiso 0.25 1 calc PR A 1
H26B H 0.2296 0.3888 0.5382 0.042 Uiso 0.25 1 calc PR A 1
H26C H 0.3993 0.3666 0.5143 0.042 Uiso 0.25 1 calc PR A 1
C17A C 0.3214(3) 0.49370(10) 0.64126(13) 0.0358(11) Uani 0.50 1 d PR A 2
C18A C 0.4776(3) 0.51086(10) 0.66629(13) 0.0358(11) Uani 0.50 1 d PR A 2
C19A C 0.5829(3) 0.47801(10) 0.62107(13) 0.0358(11) Uani 0.50 1 d PR A 2
C20A C 0.4919(3) 0.44055(10) 0.56806(13) 0.0358(11) Uani 0.50 1 d PR A 2
C21A C 0.3302(3) 0.45024(10) 0.58055(13) 0.0358(11) Uani 0.50 1 d PR A 2
C22A C 0.1721(3) 0.51748(10) 0.67350(13) 0.0713(19) Uani 0.50 1 d PR A 2
H22D H 0.1314 0.5523 0.6422 0.107 Uiso 0.50 1 calc PR A 2
H22E H 0.1950 0.5311 0.7268 0.107 Uiso 0.50 1 calc PR A 2
H22F H 0.0932 0.4845 0.6724 0.107 Uiso 0.50 1 calc PR A 2
C23A C 0.5235(3) 0.55608(10) 0.72984(13) 0.0713(19) Uani 0.50 1 d PR A 2
H23D H 0.5250 0.5979 0.7085 0.107 Uiso 0.50 1 calc PR A 2
H23E H 0.6286 0.5457 0.7527 0.107 Uiso 0.50 1 calc PR A 2
H23F H 0.4469 0.5541 0.7696 0.107 Uiso 0.50 1 calc PR A 2
C24A C 0.7606(3) 0.48219(10) 0.62810(13) 0.0713(19) Uani 0.50 1 d PR A 2
H24D H 0.7957 0.5133 0.5920 0.107 Uiso 0.50 1 calc PR A 2
H24E H 0.8058 0.4421 0.6159 0.107 Uiso 0.50 1 calc PR A 2
H24F H 0.7955 0.4939 0.6809 0.107 Uiso 0.50 1 calc PR A 2
C25A C 0.5557(3) 0.39791(10) 0.50888(13) 0.0713(19) Uani 0.50 1 d PR A 2
H25D H 0.5578 0.4194 0.4594 0.107 Uiso 0.50 1 calc PR A 2
H25E H 0.4878 0.3615 0.5028 0.107 Uiso 0.50 1 calc PR A 2
H25F H 0.6628 0.3851 0.5261 0.107 Uiso 0.50 1 calc PR A 2
C26A C 0.1920(3) 0.41972(10) 0.53693(13) 0.0713(19) Uani 0.50 1 d PR A 2
H26D H 0.1588 0.4448 0.4918 0.107 Uiso 0.50 1 calc PR A 2
H26E H 0.1044 0.4159 0.5707 0.107 Uiso 0.50 1 calc PR A 2
H26F H 0.2231 0.3786 0.5200 0.107 Uiso 0.50 1 calc PR A 2
C17B C 0.3351(3) 0.48023(10) 0.62109(13) 0.018(3) Uani 0.25 1 d PR A 3
C18B C 0.4314(3) 0.51516(10) 0.67477(13) 0.018(3) Uani 0.25 1 d PR A 3
C19B C 0.5910(3) 0.49900(10) 0.66555(13) 0.018(3) Uani 0.25 1 d PR A 3
C20B C 0.5934(3) 0.45409(10) 0.60618(13) 0.018(3) Uani 0.25 1 d PR A 3
C21B C 0.4352(3) 0.44249(10) 0.57870(13) 0.018(3) Uani 0.25 1 d PR A 3
C22B C 0.1575(3) 0.48278(10) 0.61088(13) 0.0241(19) Uani 0.25 1 d PR A 3
H22G H 0.1258 0.5167 0.5760 0.036 Uiso 0.25 1 calc PR A 3
H22H H 0.1138 0.4896 0.6611 0.036 Uiso 0.25 1 calc PR A 3
H22I H 0.1175 0.4437 0.5890 0.036 Uiso 0.25 1 calc PR A 3
C23B C 0.3741(3) 0.56135(10) 0.73167(13) 0.0241(19) Uani 0.25 1 d PR A 3
H23G H 0.3724 0.6026 0.7085 0.036 Uiso 0.25 1 calc PR A 3
H23H H 0.4453 0.5613 0.7783 0.036 Uiso 0.25 1 calc PR A 3
H23I H 0.2676 0.5502 0.7451 0.036 Uiso 0.25 1 calc PR A 3
C24B C 0.7332(3) 0.52500(10) 0.71093(13) 0.0241(19) Uani 0.25 1 d PR A 3
H24G H 0.7668 0.5631 0.6864 0.036 Uiso 0.25 1 calc PR A 3
H24H H 0.8193 0.4949 0.7121 0.036 Uiso 0.25 1 calc PR A 3
H24I H 0.7060 0.5339 0.7638 0.036 Uiso 0.25 1 calc PR A 3
C25B C 0.7385(3) 0.42396(10) 0.57733(13) 0.0241(19) Uani 0.25 1 d PR A 3
H25G H 0.7816 0.4500 0.5377 0.036 Uiso 0.25 1 calc PR A 3
H25H H 0.7104 0.3836 0.5553 0.036 Uiso 0.25 1 calc PR A 3
H25I H 0.8178 0.4187 0.6203 0.036 Uiso 0.25 1 calc PR A 3
C26B C 0.3827(3) 0.39788(10) 0.51550(13) 0.0241(19) Uani 0.25 1 d PR A 3
H26G H 0.3765 0.4194 0.4658 0.036 Uiso 0.25 1 calc PR A 3
H26H H 0.2787 0.3813 0.5256 0.036 Uiso 0.25 1 calc PR A 3
H26I H 0.4588 0.3640 0.5141 0.036 Uiso 0.25 1 calc PR A 3
P3 P 0.2192(2) 0.68380(12) 0.90982(12) 0.0711(6) Uani 1 1 d . . .
F1 F 0.1343(12) 0.6884(4) 0.9841(5) 0.215(5) Uani 1 1 d . . .
F2 F 0.3140(9) 0.6778(3) 0.8344(3) 0.128(2) Uani 1 1 d . . .
F3 F 0.1436(7) 0.7418(3) 0.8695(5) 0.144(3) Uani 1 1 d . . .
F4 F 0.0810(7) 0.6436(3) 0.8731(5) 0.164(4) Uani 1 1 d . . .
F5 F 0.2979(7) 0.6204(3) 0.9398(4) 0.130(2) Uani 1 1 d . . .
F6 F 0.3609(6) 0.7217(3) 0.9448(3) 0.120(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C21B 2.066(2) . ?
Ru1 C21 2.078(2) . ?
Ru1 N1A 2.094(8) . ?
Ru1 C2A 2.101(9) . ?
Ru1 N4 2.103(8) . ?
Ru1 C20B 2.111(2) . ?
Ru1 C20 2.127(2) . ?
Ru1 C3 2.142(8) . ?
Ru1 C17B 2.145(2) . ?
Ru1 C18A 2.161(2) . ?
Ru1 C19A 2.165(2) . ?
Ru1 C17 2.168(2) . ?
Fe1 C27 1.713(2) . ?
Fe1 N4 1.849(8) . ?
Fe1 N1 1.909(6) . ?
Fe1 N1A 1.930(7) . ?
Fe1 N4A 2.001(8) . ?
Fe1 P1 2.1707(13) . ?
Fe1 P2 2.1767(16) . ?
P1 C9 1.824(5) . ?
P1 C11 1.829(5) . ?
P1 C6A 1.862(5) . ?
P1 C6 1.862(5) . ?
P2 C15A 1.762(8) . ?
P2 C13 1.828(5) . ?
P2 C8 1.830(7) . ?
P2 C8A 1.836(7) . ?
P2 C15 1.908(8) . ?
O1 C27 1.167(4) . ?
N1 C2 1.379(10) . ?
N1 C7 1.506(9) . ?
C2 C3 1.396(10) . ?
C2 H2A 1.0000 . ?
C3 N4 1.381(9) . ?
C3 H3A 1.0000 . ?
N4 C5 1.474(10) . ?
C5 C6 1.539(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1A C2A 1.379(10) . ?
N1A C7A 1.506(9) . ?
C2A C3A 1.396(11) . ?
C2A H2AA 1.0000 . ?
C3A N4A 1.381(9) . ?
C3A H3AA 1.0000 . ?
N4A C5A 1.473(10) . ?
C5A C6A 1.539(8) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.512(12) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9 C10 1.530(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.523(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(7) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.538(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15A C16A 1.521(9) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C21 1.4200 . ?
C17 C18 1.4200 . ?
C17 C22 1.5094 . ?
C18 C19 1.4198 . ?
C18 C23 1.5096 . ?
C19 C20 1.4203 . ?
C19 C24 1.5093 . ?
C20 C21 1.4198 . ?
C20 C25 1.5096 . ?
C21 C26 1.5098 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17A C18A 1.4200 . ?
C17A C21A 1.4200 . ?
C17A C22A 1.5095 . ?
C18A C19A 1.4199 . ?
C18A C23A 1.5094 . ?
C19A C20A 1.4200 . ?
C19A C24A 1.5095 . ?
C20A C21A 1.4203 . ?
C20A C25A 1.5091 . ?
C21A C26A 1.5092 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C17B C21B 1.4198 . ?
C17B C18B 1.4199 . ?
C17B C22B 1.5094 . ?
C18B C19B 1.4201 . ?
C18B C23B 1.5096 . ?
C19B C20B 1.4197 . ?
C19B C24B 1.5095 . ?
C20B C21B 1.4202 . ?
C20B C25B 1.5094 . ?
C21B C26B 1.5094 . ?
C22B H22G 0.9800 . ?
C22B H22H 0.9800 . ?
C22B H22I 0.9800 . ?
C23B H23G 0.9800 . ?
C23B H23H 0.9800 . ?
C23B H23I 0.9800 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
P3 F1 1.522(7) . ?
P3 F6 1.551(5) . ?
P3 F3 1.558(6) . ?
P3 F4 1.565(6) . ?
P3 F2 1.587(6) . ?
P3 F5 1.602(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21B Ru1 C21 6.4 . . ?
C21B Ru1 N1A 171.4(3) . . ?
C21 Ru1 N1A 176.1(3) . . ?
C21B Ru1 C2A 133.0(3) . . ?
C21 Ru1 C2A 138.8(3) . . ?
N1A Ru1 C2A 38.4(3) . . ?
C21B Ru1 N4 118.2(3) . . ?
C21 Ru1 N4 118.0(3) . . ?
N1A Ru1 N4 58.6(3) . . ?
C2A Ru1 N4 54.6(3) . . ?
C21B Ru1 C20B 39.7 . . ?
C21 Ru1 C20B 45.2 . . ?
N1A Ru1 C20B 135.2(2) . . ?
C2A Ru1 C20B 105.5(2) . . ?
N4 Ru1 C20B 132.1(2) . . ?
C21B Ru1 C20 33.8 . . ?
C21 Ru1 C20 39.4 . . ?
N1A Ru1 C20 140.7(2) . . ?
C2A Ru1 C20 109.3(3) . . ?
N4 Ru1 C20 130.2(2) . . ?
C20B Ru1 C20 6.0 . . ?
C21B Ru1 C3 122.0(3) . . ?
C21 Ru1 C3 126.3(3) . . ?
N1A Ru1 C3 50.0(3) . . ?
C2A Ru1 C3 20.8(3) . . ?
N4 Ru1 C3 38.0(3) . . ?
C20B Ru1 C3 107.8(2) . . ?
C20 Ru1 C3 109.5(2) . . ?
C21B Ru1 C17B 39.4 . . ?
C21 Ru1 C17B 34.0 . . ?
N1A Ru1 C17B 149.2(3) . . ?
C2A Ru1 C17B 170.9(3) . . ?
N4 Ru1 C17B 130.7(3) . . ?
C20B Ru1 C17B 65.35(6) . . ?
C20 Ru1 C17B 61.58(5) . . ?
C3 Ru1 C17B 158.3(3) . . ?
C21B Ru1 C18A 60.75(5) . . ?
C21 Ru1 C18A 59.82(5) . . ?
N1A Ru1 C18A 123.9(3) . . ?
C2A Ru1 C18A 133.4(3) . . ?
N4 Ru1 C18A 171.1(2) . . ?
C20B Ru1 C18A 53.6 . . ?
C20 Ru1 C18A 54.6 . . ?
C3 Ru1 C18A 150.8(2) . . ?
C17B Ru1 C18A 42.2 . . ?
C21B Ru1 C19A 44.7 . . ?
C21 Ru1 C19A 48.5 . . ?
N1A Ru1 C19A 133.2(2) . . ?
C2A Ru1 C19A 112.8(2) . . ?
N4 Ru1 C19A 147.8(2) . . ?
C20B Ru1 C19A 15.8 . . ?
C20 Ru1 C19A 18.7 . . ?
C3 Ru1 C19A 119.8(2) . . ?
C17B Ru1 C19A 58.5 . . ?
C18A Ru1 C19A 38.3 . . ?
C21B Ru1 C17 44.2 . . ?
C21 Ru1 C17 39.0 . . ?
N1A Ru1 C17 144.3(3) . . ?
C2A Ru1 C17 172.4(3) . . ?
N4 Ru1 C17 132.6(2) . . ?
C20B Ru1 C17 68.04(6) . . ?
C20 Ru1 C17 64.66(5) . . ?
C3 Ru1 C17 163.1(3) . . ?
C17B Ru1 C17 5.1 . . ?
C18A Ru1 C17 39.7 . . ?
C19A Ru1 C17 59.93(5) . . ?
C27 Fe1 N4 108.3(3) . . ?
C27 Fe1 N1 143.7(2) . . ?
N4 Fe1 N1 81.2(4) . . ?
C27 Fe1 N1A 147.6(3) . . ?
N4 Fe1 N1A 65.8(4) . . ?
N1 Fe1 N1A 15.5(2) . . ?
C27 Fe1 N4A 97.0(3) . . ?
N4 Fe1 N4A 11.6(3) . . ?
N1 Fe1 N4A 92.0(4) . . ?
N1A Fe1 N4A 76.8(4) . . ?
C27 Fe1 P1 91.41(8) . . ?
N4 Fe1 P1 83.7(3) . . ?
N1 Fe1 P1 124.8(2) . . ?
N1A Fe1 P1 118.2(3) . . ?
N4A Fe1 P1 80.9(2) . . ?
C27 Fe1 P2 92.99(10) . . ?
N4 Fe1 P2 157.2(3) . . ?
N1 Fe1 P2 76.7(3) . . ?
N1A Fe1 P2 91.9(3) . . ?
N4A Fe1 P2 168.6(3) . . ?
P1 Fe1 P2 104.35(6) . . ?
C27 Fe1 Ru1 98.36(7) . . ?
N4 Fe1 Ru1 52.3(2) . . ?
N1 Fe1 Ru1 59.0(2) . . ?
N1A Fe1 Ru1 51.7(2) . . ?
N4A Fe1 Ru1 55.3(2) . . ?
P1 Fe1 Ru1 135.87(4) . . ?
P2 Fe1 Ru1 117.84(5) . . ?
C9 P1 C11 104.1(3) . . ?
C9 P1 C6A 105.6(5) . . ?
C11 P1 C6A 101.4(5) . . ?
C9 P1 C6 100.8(4) . . ?
C11 P1 C6 110.0(5) . . ?
C9 P1 Fe1 119.40(18) . . ?
C11 P1 Fe1 119.51(19) . . ?
C6A P1 Fe1 104.7(3) . . ?
C6 P1 Fe1 101.2(3) . . ?
C15A P2 C13 110.8(5) . . ?
C13 P2 C8 107.7(4) . . ?
C15A P2 C8A 98.0(6) . . ?
C13 P2 C8A 101.5(5) . . ?
C13 P2 C15 100.7(4) . . ?
C8 P2 C15 101.2(5) . . ?
C8A P2 C15 124.6(6) . . ?
C15A P2 Fe1 126.8(4) . . ?
C13 P2 Fe1 117.51(18) . . ?
C8 P2 Fe1 108.8(3) . . ?
C8A P2 Fe1 93.2(4) . . ?
C15 P2 Fe1 119.3(4) . . ?
C2 N1 C7 119.0(6) . . ?
C2 N1 Fe1 115.5(6) . . ?
C7 N1 Fe1 125.3(6) . . ?
C2 N1 Ru1 68.8(5) . . ?
C7 N1 Ru1 127.6(5) . . ?
Fe1 N1 Ru1 76.4(2) . . ?
N1 C2 C3 112.7(7) . . ?
N1 C2 Ru1 76.2(4) . . ?
C3 C2 Ru1 67.8(5) . . ?
N1 C2 H2A 123.7 . . ?
C3 C2 H2A 123.7 . . ?
Ru1 C2 H2A 123.7 . . ?
N4 C3 C2 112.0(7) . . ?
N4 C3 Ru1 69.5(4) . . ?
C2 C3 Ru1 75.1(5) . . ?
N4 C3 H3A 124.0 . . ?
C2 C3 H3A 124.0 . . ?
Ru1 C3 H3A 124.0 . . ?
C3 N4 C5 121.5(7) . . ?
C3 N4 Fe1 117.7(7) . . ?
C5 N4 Fe1 118.2(6) . . ?
C3 N4 Ru1 72.5(5) . . ?
C5 N4 Ru1 129.2(6) . . ?
Fe1 N4 Ru1 83.6(3) . . ?
N4 C5 C6 106.9(7) . . ?
N4 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
N4 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 P1 108.8(6) . . ?
C5 C6 H6A 109.9 . . ?
P1 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
P1 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N1 C7 C8 113.2(6) . . ?
N1 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 P2 94.2(6) . . ?
C7 C8 H8A 112.9 . . ?
P2 C8 H8A 112.9 . . ?
C7 C8 H8B 112.9 . . ?
P2 C8 H8B 112.9 . . ?
H8A C8 H8B 110.3 . . ?
C2A N1A C7A 119.5(8) . . ?
C2A N1A Fe1 120.1(7) . . ?
C7A N1A Fe1 120.2(7) . . ?
C2A N1A Ru1 71.1(5) . . ?
C7A N1A Ru1 121.9(7) . . ?
Fe1 N1A Ru1 82.0(3) . . ?
N1A C2A C3A 112.8(7) . . ?
N1A C2A Ru1 70.5(5) . . ?
C3A C2A Ru1 75.6(5) . . ?
N1A C2A H2AA 123.6 . . ?
C3A C2A H2AA 123.6 . . ?
Ru1 C2A H2AA 123.6 . . ?
N4A C3A C2A 111.7(8) . . ?
N4A C3A Ru1 72.5(5) . . ?
C2A C3A Ru1 66.8(5) . . ?
N4A C3A H3AA 124.1 . . ?
C2A C3A H3AA 124.1 . . ?
Ru1 C3A H3AA 124.1 . . ?
C3A N4A C5A 121.3(8) . . ?
C3A N4A Fe1 117.9(8) . . ?
C5A N4A Fe1 116.8(6) . . ?
C3A N4A Ru1 71.3(5) . . ?
C5A N4A Ru1 141.6(7) . . ?
Fe1 N4A Ru1 77.1(3) . . ?
N4A C5A C6A 105.7(9) . . ?
N4A C5A H5AA 110.6 . . ?
C6A C5A H5AA 110.6 . . ?
N4A C5A H5AB 110.6 . . ?
C6A C5A H5AB 110.6 . . ?
H5AA C5A H5AB 108.7 . . ?
C5A C6A P1 108.5(6) . . ?
C5A C6A H6AA 110.0 . . ?
P1 C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
P1 C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
N1A C7A C8A 105.6(8) . . ?
N1A C7A H7AA 110.6 . . ?
C8A C7A H7AA 110.6 . . ?
N1A C7A H7AB 110.6 . . ?
C8A C7A H7AB 110.6 . . ?
H7AA C7A H7AB 108.8 . . ?
C7A C8A P2 119.4(8) . . ?
C7A C8A H8AA 107.5 . . ?
P2 C8A H8AA 107.5 . . ?
C7A C8A H8AB 107.5 . . ?
P2 C8A H8AB 107.5 . . ?
H8AA C8A H8AB 107.0 . . ?
C10 C9 P1 112.6(4) . . ?
C10 C9 H9A 109.1 . . ?
P1 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
P1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 116.3(4) . . ?
C12 C11 H11A 108.2 . . ?
P1 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
P1 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P2 116.9(4) . . ?
C14 C13 H13A 121.6 . . ?
P2 C13 H13A 121.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P2 115.1(7) . . ?
C16 C15 H15A 108.5 . . ?
P2 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
P2 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
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 . . ?
C16A C15A P2 99.8(8) . . ?
C16A C15A H15C 111.8 . . ?
P2 C15A H15C 111.8 . . ?
C16A C15A H15D 111.8 . . ?
P2 C15A H15D 111.8 . . ?
H15C C15A H15D 109.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O1 C27 Fe1 176.2(3) . . ?
C21 C17 C18 108.0 . . ?
C21 C17 C22 126.0 . . ?
C18 C17 C22 126.0 . . ?
C21 C17 Ru1 67.05(6) . . ?
C18 C17 Ru1 75.22(6) . . ?
C22 C17 Ru1 123.29(6) . . ?
C19 C18 C17 108.0 . . ?
C19 C18 C23 126.0 . . ?
C17 C18 C23 126.0 . . ?
C19 C18 Ru1 70.73(6) . . ?
C17 C18 Ru1 67.54(6) . . ?
C23 C18 Ru1 127.28(6) . . ?
C18 C19 C20 108.0 . . ?
C18 C19 C24 126.0 . . ?
C20 C19 C24 126.0 . . ?
C18 C19 Ru1 72.60(6) . . ?
C20 C19 Ru1 66.63(6) . . ?
C24 C19 Ru1 126.30(6) . . ?
C21 C20 C19 108.0 . . ?
C21 C20 C25 126.0 . . ?
C19 C20 C25 126.0 . . ?
C21 C20 Ru1 68.40(6) . . ?
C19 C20 Ru1 75.58(6) . . ?
C25 C20 Ru1 121.66(6) . . ?
C20 C21 C17 108.0 . . ?
C20 C21 C26 126.0 . . ?
C17 C21 C26 126.0 . . ?
C20 C21 Ru1 72.16(6) . . ?
C17 C21 Ru1 73.95(7) . . ?
C26 C21 Ru1 119.74(6) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18A C17A C21A 108.0 . . ?
C18A C17A C22A 126.0 . . ?
C21A C17A C22A 126.0 . . ?
C18A C17A Ru1 67.67(6) . . ?
C21A C17A Ru1 74.24(6) . . ?
C22A C17A Ru1 123.66(6) . . ?
C19A C18A C17A 108.0 . . ?
C19A C18A C23A 126.0 . . ?
C17A C18A C23A 126.0 . . ?
C19A C18A Ru1 71.01(6) . . ?
C17A C18A Ru1 74.90(6) . . ?
C23A C18A Ru1 119.89(6) . . ?
C18A C19A C20A 108.0 . . ?
C18A C19A C24A 126.0 . . ?
C20A C19A C24A 126.0 . . ?
C18A C19A Ru1 70.67(6) . . ?
C20A C19A Ru1 75.05(6) . . ?
C24A C19A Ru1 120.08(6) . . ?
C19A C20A C21A 108.0 . . ?
C19A C20A C25A 126.0 . . ?
C21A C20A C25A 126.0 . . ?
C19A C20A Ru1 67.62(6) . . ?
C21A C20A Ru1 73.99(6) . . ?
C25A C20A Ru1 123.92(6) . . ?
C17A C21A C20A 108.0 . . ?
C17A C21A C26A 126.0 . . ?
C20A C21A C26A 126.0 . . ?
C17A C21A Ru1 69.60(6) . . ?
C20A C21A Ru1 69.89(6) . . ?
C26A C21A Ru1 126.11(5) . . ?
C17A C22A H22D 109.5 . . ?
C17A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C17A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C18A C23A H23D 109.5 . . ?
C18A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C18A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C19A C24A H24D 109.5 . . ?
C19A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C19A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C20A C25A H25D 109.5 . . ?
C20A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C20A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C21A C26A H26D 109.5 . . ?
C21A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C21A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C21B C17B C18B 108.0 . . ?
C21B C17B C22B 126.0 . . ?
C18B C17B C22B 126.0 . . ?
C21B C17B Ru1 67.32(6) . . ?
C18B C17B Ru1 74.55(6) . . ?
C22B C17B Ru1 123.69(6) . . ?
C17B C18B C19B 108.0 . . ?
C17B C18B C23B 126.0 . . ?
C19B C18B C23B 126.0 . . ?
C17B C18B Ru1 67.68(6) . . ?
C19B C18B Ru1 70.63(6) . . ?
C23B C18B Ru1 127.23(6) . . ?
C20B C19B C18B 108.0 . . ?
C20B C19B C24B 126.0 . . ?
C18B C19B C24B 126.0 . . ?
C20B C19B Ru1 66.93(6) . . ?
C18B C19B Ru1 72.15(6) . . ?
C24B C19B Ru1 126.43(6) . . ?
C19B C20B C21B 108.0 . . ?
C19B C20B C25B 126.0 . . ?
C21B C20B C25B 126.0 . . ?
C19B C20B Ru1 74.85(6) . . ?
C21B C20B Ru1 68.41(6) . . ?
C25B C20B Ru1 122.36(6) . . ?
C17B C21B C20B 108.0 . . ?
C17B C21B C26B 126.0 . . ?
C20B C21B C26B 126.0 . . ?
C17B C21B Ru1 73.32(6) . . ?
C20B C21B Ru1 71.85(6) . . ?
C26B C21B Ru1 120.62(6) . . ?
C17B C22B H22G 109.5 . . ?
C17B C22B H22H 109.5 . . ?
H22G C22B H22H 109.5 . . ?
C17B C22B H22I 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
C18B C23B H23G 109.5 . . ?
C18B C23B H23H 109.5 . . ?
H23G C23B H23H 109.5 . . ?
C18B C23B H23I 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
C19B C24B H24G 109.5 . . ?
C19B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C19B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C20B C25B H25G 109.5 . . ?
C20B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C20B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C21B C26B H26G 109.5 . . ?
C21B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C21B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
F1 P3 F6 91.8(5) . . ?
F1 P3 F3 97.1(5) . . ?
F6 P3 F3 92.0(4) . . ?
F1 P3 F4 89.9(5) . . ?
F6 P3 F4 177.6(5) . . ?
F3 P3 F4 89.4(3) . . ?
F1 P3 F2 177.5(6) . . ?
F6 P3 F2 86.8(3) . . ?
F3 P3 F2 85.0(4) . . ?
F4 P3 F2 91.4(4) . . ?
F1 P3 F5 89.5(5) . . ?
F6 P3 F5 91.7(4) . . ?
F3 P3 F5 172.3(4) . . ?
F4 P3 F5 86.6(4) . . ?
F2 P3 F5 88.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.113



_vrf_PLAT201_5                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         10  
RESPONSE: Some disordered atoms were refined as isotropic
;
_database_code_depnum_ccdc_archive 'CCDC 1022767'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H35 Fe N2 O P2, C24 H20 B'
_chemical_formula_sum            'C39 H55 B Fe N2 O P2'
_chemical_formula_weight         696.45

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3749(4)
_cell_length_b                   11.5650(4)
_cell_length_c                   16.1355(7)
_cell_angle_alpha                106.437(2)
_cell_angle_beta                 101.679(2)
_cell_angle_gamma                92.517(2)
_cell_volume                     1807.88(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.91

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER Kappa APEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26212
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         26.99
_reflns_number_total             7820
_reflns_number_gt                6054
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0677P)²+1.0378P] 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       ?
_refine_ls_number_reflns         7820
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Fe1 Fe 0.65454(3) 0.50179(3) 0.64225(2) 0.02371(11) Uani 1 1 d . . .
H1FE H 0.583(3) 0.408(3) 0.538(2) 0.064(10) Uiso 1 1 d . . .
P1 P 0.81369(6) 0.39016(6) 0.62212(4) 0.02306(15) Uani 1 1 d . . .
P2 P 0.72488(6) 0.63595(6) 0.77890(4) 0.02587(16) Uani 1 1 d . . .
O1 O 0.74589(19) 0.65929(19) 0.55084(14) 0.0424(5) Uani 1 1 d . . .
N1 N 0.5768(2) 0.36641(19) 0.68139(15) 0.0296(5) Uani 1 1 d . . .
H1C H 0.6039 0.3883 0.7428 0.036 Uiso 1 1 calc R . .
N2 N 0.4772(2) 0.5673(2) 0.64803(15) 0.0320(5) Uani 1 1 d . . .
H2C H 0.4317 0.5559 0.5899 0.038 Uiso 1 1 calc R . .
C1 C 0.4306(2) 0.3641(3) 0.6603(2) 0.0359(6) Uani 1 1 d . . .
H1A H 0.3910 0.3178 0.6936 0.043 Uiso 1 1 calc R . .
H1B H 0.3946 0.3249 0.5961 0.043 Uiso 1 1 calc R . .
C2 C 0.3990(3) 0.4925(3) 0.6860(2) 0.0406(7) Uani 1 1 d . . .
H2A H 0.3033 0.4953 0.6639 0.049 Uiso 1 1 calc R . .
H2B H 0.4199 0.5260 0.7514 0.049 Uiso 1 1 calc R . .
C3 C 0.6221(3) 0.2466(2) 0.64650(19) 0.0325(6) Uani 1 1 d . . .
H3A H 0.5808 0.2120 0.5826 0.039 Uiso 1 1 calc R . .
H3B H 0.5954 0.1904 0.6778 0.039 Uiso 1 1 calc R . .
C4 C 0.7718(2) 0.2611(2) 0.66013(19) 0.0299(6) Uani 1 1 d . . .
H4A H 0.8024 0.1866 0.6254 0.036 Uiso 1 1 calc R . .
H4B H 0.8144 0.2767 0.7235 0.036 Uiso 1 1 calc R . .
C5 C 0.4891(3) 0.6990(3) 0.6943(2) 0.0380(7) Uani 1 1 d . . .
H5A H 0.4009 0.7231 0.7021 0.046 Uiso 1 1 calc R . .
H5B H 0.5209 0.7446 0.6575 0.046 Uiso 1 1 calc R . .
C6 C 0.5856(3) 0.7318(3) 0.7854(2) 0.0377(6) Uani 1 1 d . . .
H6A H 0.5386 0.7185 0.8301 0.045 Uiso 1 1 calc R . .
H6B H 0.6204 0.8185 0.8039 0.045 Uiso 1 1 calc R . .
C7 C 0.7389(3) 0.5921(3) 0.88159(18) 0.0337(6) Uani 1 1 d . . .
H7A H 0.7448 0.6663 0.9319 0.040 Uiso 1 1 calc R . .
H7B H 0.6571 0.5409 0.8766 0.040 Uiso 1 1 calc R . .
C8 C 0.8575(3) 0.5234(3) 0.9027(2) 0.0457(7) Uani 1 1 d . . .
H8A H 0.8561 0.5015 0.9569 0.069 Uiso 1 1 calc R . .
H8B H 0.9396 0.5750 0.9113 0.069 Uiso 1 1 calc R . .
H8C H 0.8530 0.4496 0.8534 0.069 Uiso 1 1 calc R . .
C9 C 0.8742(3) 0.7404(2) 0.80302(18) 0.0304(6) Uani 1 1 d . . .
H9A H 0.9498 0.6916 0.7975 0.036 Uiso 1 1 calc R . .
H9B H 0.8648 0.7819 0.7566 0.036 Uiso 1 1 calc R . .
C10 C 0.9101(3) 0.8375(3) 0.8933(2) 0.0409(7) Uani 1 1 d . . .
H10A H 0.9894 0.8895 0.8968 0.061 Uiso 1 1 calc R . .
H10B H 0.9273 0.7985 0.9405 0.061 Uiso 1 1 calc R . .
H10C H 0.8364 0.8869 0.9006 0.061 Uiso 1 1 calc R . .
C11 C 0.8182(2) 0.3237(2) 0.50529(17) 0.0285(5) Uani 1 1 d . . .
H11A H 0.7328 0.2739 0.4743 0.034 Uiso 1 1 calc R . .
H11B H 0.8247 0.3907 0.4788 0.034 Uiso 1 1 calc R . .
C12 C 0.9294(3) 0.2454(2) 0.48644(19) 0.0357(6) Uani 1 1 d . . .
H12A H 0.9169 0.2088 0.4223 0.054 Uiso 1 1 calc R . .
H12B H 0.9280 0.1812 0.5151 0.054 Uiso 1 1 calc R . .
H12C H 1.0147 0.2957 0.5098 0.054 Uiso 1 1 calc R . .
C13 C 0.9868(2) 0.4452(2) 0.67736(18) 0.0283(5) Uani 1 1 d . . .
H13A H 0.9943 0.4791 0.7420 0.034 Uiso 1 1 calc R . .
H13B H 1.0416 0.3768 0.6675 0.034 Uiso 1 1 calc R . .
C14 C 1.0377(2) 0.5429(3) 0.64136(19) 0.0343(6) Uani 1 1 d . . .
H14A H 1.1243 0.5814 0.6785 0.051 Uiso 1 1 calc R . .
H14B H 0.9752 0.6041 0.6422 0.051 Uiso 1 1 calc R . .
H14C H 1.0463 0.5057 0.5804 0.051 Uiso 1 1 calc R . .
C15 C 0.7092(2) 0.5985(2) 0.58982(17) 0.0280(5) Uani 1 1 d . . .
C21 C 0.7703(2) -0.0450(2) 0.30700(15) 0.0196(5) Uani 1 1 d . . .
C22 C 0.8315(2) -0.0896(2) 0.37623(16) 0.0237(5) Uani 1 1 d . . .
H22A H 0.9075 -0.1313 0.3700 0.028 Uiso 1 1 calc R . .
C23 C 0.7855(2) -0.0750(2) 0.45326(16) 0.0275(5) Uani 1 1 d . . .
H23A H 0.8303 -0.1059 0.4985 0.033 Uiso 1 1 calc R . .
C24 C 0.6744(2) -0.0153(2) 0.46408(17) 0.0274(5) Uani 1 1 d . . .
H24A H 0.6425 -0.0050 0.5166 0.033 Uiso 1 1 calc R . .
C25 C 0.6107(2) 0.0289(2) 0.39743(17) 0.0268(5) Uani 1 1 d . . .
H25A H 0.5339 0.0692 0.4038 0.032 Uiso 1 1 calc R . .
C26 C 0.6588(2) 0.0145(2) 0.32051(16) 0.0227(5) Uani 1 1 d . . .
H26A H 0.6138 0.0465 0.2759 0.027 Uiso 1 1 calc R . .
C31 C 0.7405(2) -0.2199(2) 0.16464(15) 0.0223(5) Uani 1 1 d . . .
C32 C 0.6019(2) -0.2410(2) 0.13754(17) 0.0273(5) Uani 1 1 d . . .
H32A H 0.5523 -0.1735 0.1402 0.033 Uiso 1 1 calc R . .
C33 C 0.5346(3) -0.3566(2) 0.10712(18) 0.0328(6) Uani 1 1 d . . .
H33A H 0.4407 -0.3667 0.0892 0.039 Uiso 1 1 calc R . .
C34 C 0.6035(3) -0.4573(2) 0.10280(18) 0.0338(6) Uani 1 1 d . . .
H34A H 0.5578 -0.5366 0.0819 0.041 Uiso 1 1 calc R . .
C35 C 0.7400(3) -0.4401(2) 0.12945(17) 0.0312(6) Uani 1 1 d . . .
H35A H 0.7887 -0.5082 0.1269 0.037 Uiso 1 1 calc R . .
C36 C 0.8062(2) -0.3239(2) 0.15988(17) 0.0270(5) Uani 1 1 d . . .
H36A H 0.9000 -0.3146 0.1782 0.032 Uiso 1 1 calc R . .
C41 C 0.9749(2) -0.0722(2) 0.22065(16) 0.0218(5) Uani 1 1 d . . .
C42 C 1.0296(3) -0.1346(2) 0.15000(17) 0.0298(6) Uani 1 1 d . . .
H42A H 0.9720 -0.1871 0.0982 0.036 Uiso 1 1 calc R . .
C43 C 1.1646(3) -0.1229(3) 0.1528(2) 0.0372(7) Uani 1 1 d . . .
H43A H 1.1975 -0.1681 0.1040 0.045 Uiso 1 1 calc R . .
C44 C 1.2510(2) -0.0454(3) 0.2266(2) 0.0344(6) Uani 1 1 d . . .
H44A H 1.3432 -0.0368 0.2286 0.041 Uiso 1 1 calc R . .
C45 C 1.2018(2) 0.0195(2) 0.29740(19) 0.0304(6) Uani 1 1 d . . .
H45A H 1.2598 0.0737 0.3482 0.037 Uiso 1 1 calc R . .
C46 C 1.0661(2) 0.0047(2) 0.29373(17) 0.0244(5) Uani 1 1 d . . .
H46A H 1.0342 0.0491 0.3433 0.029 Uiso 1 1 calc R . .
C51 C 0.7617(2) 0.0123(2) 0.15415(15) 0.0202(5) Uani 1 1 d . . .
C52 C 0.7006(2) -0.0253(2) 0.06391(17) 0.0277(5) Uani 1 1 d . . .
H52A H 0.6840 -0.1098 0.0339 0.033 Uiso 1 1 calc R . .
C53 C 0.6631(3) 0.0555(3) 0.01620(18) 0.0332(6) Uani 1 1 d . . .
H53A H 0.6222 0.0258 -0.0451 0.040 Uiso 1 1 calc R . .
C54 C 0.6853(3) 0.1788(2) 0.05787(18) 0.0325(6) Uani 1 1 d . . .
H54A H 0.6587 0.2345 0.0259 0.039 Uiso 1 1 calc R . .
C55 C 0.7467(3) 0.2198(2) 0.14630(18) 0.0310(6) Uani 1 1 d . . .
H55A H 0.7635 0.3045 0.1755 0.037 Uiso 1 1 calc R . .
C56 C 0.7846(2) 0.1380(2) 0.19353(17) 0.0265(5) Uani 1 1 d . . .
H56A H 0.8273 0.1687 0.2545 0.032 Uiso 1 1 calc R . .
B1 B 0.8139(2) -0.0806(2) 0.21123(17) 0.0197(5) 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 H1FE 1.72(4) . ?
Fe1 C15 1.721(3) . ?
Fe1 N2 2.030(2) . ?
Fe1 N1 2.039(2) . ?
Fe1 P1 2.1600(7) . ?
Fe1 P2 2.2616(8) . ?
Fe1 H1FE 1.72(4) . ?
P1 C13 1.831(2) . ?
P1 C4 1.834(2) . ?
P1 C11 1.835(3) . ?
P2 C9 1.826(3) . ?
P2 C7 1.846(3) . ?
P2 C6 1.862(3) . ?
O1 C15 1.165(3) . ?
N1 C3 1.477(3) . ?
N1 C1 1.482(3) . ?
N1 H1C 0.9300 . ?
N2 C5 1.481(4) . ?
N2 C2 1.490(3) . ?
N2 H2C 0.9300 . ?
C1 C2 1.495(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.519(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.537(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.526(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.530(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.523(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.528(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C26 1.396(3) . ?
C21 C22 1.409(3) . ?
C21 B1 1.644(3) . ?
C22 C23 1.389(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.399(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.399(3) . ?
C31 C32 1.405(3) . ?
C31 B1 1.647(3) . ?
C32 C33 1.386(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.399(3) . ?
C41 C42 1.405(3) . ?
C41 B1 1.642(3) . ?
C42 C43 1.391(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.398(3) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C52 1.398(3) . ?
C51 C56 1.400(3) . ?
C51 B1 1.645(3) . ?
C52 C53 1.392(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.380(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.374(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.396(3) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?

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
H1FE Fe1 C15 86.3(12) . . ?
H1FE Fe1 N2 88.4(11) . . ?
C15 Fe1 N2 96.22(10) . . ?
H1FE Fe1 N1 83.2(12) . . ?
C15 Fe1 N1 169.48(11) . . ?
N2 Fe1 N1 84.24(8) . . ?
H1FE Fe1 P1 81.3(11) . . ?
C15 Fe1 P1 92.59(8) . . ?
N2 Fe1 P1 165.99(7) . . ?
N1 Fe1 P1 85.13(6) . . ?
H1FE Fe1 P2 172.9(11) . . ?
C15 Fe1 P2 93.61(9) . . ?
N2 Fe1 P2 84.59(7) . . ?
N1 Fe1 P2 96.90(7) . . ?
P1 Fe1 P2 105.75(3) . . ?
H1FE Fe1 H1FE 0(3) . . ?
C15 Fe1 H1FE 86.3(12) . . ?
N2 Fe1 H1FE 88.4(11) . . ?
N1 Fe1 H1FE 83.2(12) . . ?
P1 Fe1 H1FE 81.3(11) . . ?
P2 Fe1 H1FE 172.9(11) . . ?
C13 P1 C4 106.13(12) . . ?
C13 P1 C11 104.05(12) . . ?
C4 P1 C11 105.09(12) . . ?
C13 P1 Fe1 122.29(9) . . ?
C4 P1 Fe1 103.84(8) . . ?
C11 P1 Fe1 114.03(8) . . ?
C9 P2 C7 102.97(13) . . ?
C9 P2 C6 105.96(13) . . ?
C7 P2 C6 101.12(13) . . ?
C9 P2 Fe1 119.67(9) . . ?
C7 P2 Fe1 122.75(10) . . ?
C6 P2 Fe1 101.66(10) . . ?
C3 N1 C1 113.0(2) . . ?
C3 N1 Fe1 114.83(16) . . ?
C1 N1 Fe1 108.05(16) . . ?
C3 N1 H1C 106.8 . . ?
C1 N1 H1C 106.8 . . ?
Fe1 N1 H1C 106.8 . . ?
C5 N2 C2 113.4(2) . . ?
C5 N2 Fe1 113.28(16) . . ?
C2 N2 Fe1 109.05(15) . . ?
C5 N2 H2C 106.9 . . ?
C2 N2 H2C 106.9 . . ?
Fe1 N2 H2C 106.9 . . ?
N1 C1 C2 107.5(2) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 110.2(2) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 109.1(2) . . ?
N1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 P1 106.58(16) . . ?
C3 C4 H4A 110.4 . . ?
P1 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
P1 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
N2 C5 C6 111.4(2) . . ?
N2 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 P2 109.59(19) . . ?
C5 C6 H6A 109.8 . . ?
P2 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
P2 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 P2 114.7(2) . . ?
C8 C7 H7A 108.6 . . ?
P2 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
P2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P2 117.63(18) . . ?
C10 C9 H9A 107.9 . . ?
P2 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
P2 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 116.74(18) . . ?
C12 C11 H11A 108.1 . . ?
P1 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
P1 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 110.56(17) . . ?
C14 C13 H13A 109.5 . . ?
P1 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 Fe1 176.8(2) . . ?
C26 C21 C22 115.4(2) . . ?
C26 C21 B1 122.6(2) . . ?
C22 C21 B1 121.3(2) . . ?
C23 C22 C21 122.8(2) . . ?
C23 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 119.1(2) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C21 C26 C25 122.4(2) . . ?
C21 C26 H26A 118.8 . . ?
C25 C26 H26A 118.8 . . ?
C36 C31 C32 115.2(2) . . ?
C36 C31 B1 123.9(2) . . ?
C32 C31 B1 120.4(2) . . ?
C33 C32 C31 122.6(2) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C35 C34 C33 118.7(2) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 122.7(2) . . ?
C35 C36 H36A 118.6 . . ?
C31 C36 H36A 118.6 . . ?
C46 C41 C42 115.0(2) . . ?
C46 C41 B1 123.8(2) . . ?
C42 C41 B1 120.9(2) . . ?
C43 C42 C41 122.7(3) . . ?
C43 C42 H42A 118.7 . . ?
C41 C42 H42A 118.7 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C45 C44 C43 119.3(2) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 119.6(2) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C45 C46 C41 123.2(2) . . ?
C45 C46 H46A 118.4 . . ?
C41 C46 H46A 118.4 . . ?
C52 C51 C56 115.2(2) . . ?
C52 C51 B1 124.0(2) . . ?
C56 C51 B1 120.6(2) . . ?
C53 C52 C51 122.9(2) . . ?
C53 C52 H52A 118.6 . . ?
C51 C52 H52A 118.6 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C55 C54 C53 118.9(2) . . ?
C55 C54 H54A 120.5 . . ?
C53 C54 H54A 120.5 . . ?
C54 C55 C56 120.6(2) . . ?
C54 C55 H55A 119.7 . . ?
C56 C55 H55A 119.7 . . ?
C55 C56 C51 122.3(2) . . ?
C55 C56 H56A 118.9 . . ?
C51 C56 H56A 118.9 . . ?
C41 B1 C21 113.54(19) . . ?
C41 B1 C51 105.20(17) . . ?
C21 B1 C51 111.28(18) . . ?
C41 B1 C31 112.95(19) . . ?
C21 B1 C31 101.46(17) . . ?
C51 B1 C31 112.66(19) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.076



_database_code_depnum_ccdc_archive 'CCDC 1022768'
