#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:55:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/65/4346514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4346514
loop_
_publ_author_name
'Nemykin, Victor N.'
'Dudkin, Semyon V.'
'Fathi-Rasekh, Mahtab'
'Spaeth, Andrew D.'
'Rhoda, Hannah M.'
'Belosludov, Rodion V.'
'Barybin, Mikhail V.'
_publ_section_related_literature
; 
? 
;
_publ_section_title
;
 Probing Electronic Communications in Heterotrinuclear Fe-Ru-Fe Molecular
 Wires Formed by Ruthenium(II) Tetraphenylporphyrin and Isocyanoferrocene
 or 1,1'-Diisocyanoferrocene Ligands.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10711
_journal_page_last               10724
_journal_paper_doi               10.1021/acs.inorgchem.5b01614
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C68 H44 Fe2 N8 Ru1'
_chemical_formula_sum            'C68 H44 Fe2 N8 Ru'
_chemical_formula_weight         1185.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             15-05-17
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 109.385(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5454(9)
_cell_length_b                   24.4305(7)
_cell_length_c                   10.4068(4)
_cell_measurement_reflns_used    7467
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     3248.6(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7467
_diffrn_reflns_theta_full        27.484
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.594
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  2
_diffrn_standards_number         7467
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.0001486
_refine_ls_shift/su_mean         0.0000130
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 5.37P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1608
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1608
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4678
_reflns_number_total             7467
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1084
_oxford_refine_ls_scale          0.3966(6)
_oxford_reflns_number_all        7436
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '_12292014-1'
_cod_data_source_file            ic5b01614_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C68 H44 Fe2 N8 Ru1'
_cod_database_code               4346514
_iucr_refine_instruction_details_constraints
;
#
# Punched on 17/05/15 at 21:08:12
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  41,X'S) 
RIDE C   (   3,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   ( 211,X'S) 
RIDE C   (   8,X'S) H   ( 221,X'S) 
RIDE C   (   9,X'S) H   ( 231,X'S) 
RIDE C   (  10,X'S) H   ( 241,X'S) 
RIDE C   (  11,X'S) H   ( 251,X'S) 
RIDE C   (  13,X'S) H   ( 191,X'S) 
RIDE C   (  14,X'S) H   ( 181,X'S) 
RIDE C   (  18,X'S) H   ( 131,X'S) 
RIDE C   (  19,X'S) H   ( 141,X'S) 
RIDE C   (  20,X'S) H   ( 151,X'S) 
RIDE C   (  21,X'S) H   ( 161,X'S) 
RIDE C   (  22,X'S) H   ( 171,X'S) 
RIDE C   (  25,X'S) H   ( 331,X'S) 
RIDE C   (  26,X'S) H   ( 321,X'S) 
RIDE C   (  27,X'S) H   ( 311,X'S) 
RIDE C   (  28,X'S) H   ( 301,X'S) 
RIDE C   (  30,X'S) H   ( 351,X'S) 
RIDE C   (  31,X'S) H   ( 361,X'S) 
RIDE C   (  32,X'S) H   ( 371,X'S) 
RIDE C   (  33,X'S) H   ( 381,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 17/05/15 at 21:08:12
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
C1 C 0.2683(3) 0.51908(17) 0.4652(4) 0.0288 1.0000 Uani .
C2 C 0.1741(3) 0.48928(17) 0.4591(4) 0.0345 1.0000 Uani .
C3 C 0.1981(3) 0.43576(18) 0.4751(4) 0.0334 1.0000 Uani .
C4 C 0.3080(3) 0.43050(17) 0.4896(4) 0.0317 1.0000 Uani .
C5 C 0.3636(3) 0.38145(17) 0.5064(5) 0.0325 1.0000 Uani .
C6 C 0.3058(4) 0.32936(17) 0.5121(5) 0.0394 1.0000 Uani .
C7 C 0.2196(4) 0.3135(2) 0.4015(6) 0.0485 1.0000 Uani .
C8 C 0.1685(5) 0.2647(2) 0.4080(8) 0.0722 1.0000 Uani .
C9 C 0.2014(6) 0.2325(3) 0.5222(10) 0.0808 1.0000 Uani .
C10 C 0.2848(6) 0.2477(2) 0.6295(8) 0.0722 1.0000 Uani .
C11 C 0.3376(4) 0.2964(2) 0.6257(6) 0.0548 1.0000 Uani .
C12 C 0.4693(4) 0.37533(17) 0.5188(5) 0.0360 1.0000 Uani .
C13 C 0.5237(4) 0.32480(18) 0.5245(6) 0.0448 1.0000 Uani .
C14 C 0.6237(4) 0.33686(19) 0.5358(6) 0.0477 1.0000 Uani .
C15 C 0.6320(3) 0.39558(18) 0.5351(5) 0.0375 1.0000 Uani .
C16 C 0.7230(3) 0.42487(18) 0.5423(5) 0.0340 1.0000 Uani .
C17 C 0.8213(3) 0.39175(18) 0.5617(5) 0.0390 1.0000 Uani .
C18 C 0.8573(4) 0.3827(2) 0.4553(6) 0.0499 1.0000 Uani .
C19 C 0.9497(4) 0.3534(2) 0.4730(7) 0.0620 1.0000 Uani .
C20 C 1.0051(4) 0.3332(2) 0.5997(8) 0.0697 1.0000 Uani .
C21 C 0.9681(5) 0.3414(3) 0.7065(7) 0.0799 1.0000 Uani .
C22 C 0.8775(4) 0.3704(2) 0.6888(6) 0.0584 1.0000 Uani .
C23 C 0.4562(3) 0.48858(16) 0.3016(5) 0.0304 1.0000 Uani .
C24 C 0.3787(4) 0.4674(2) 0.0471(5) 0.0428 1.0000 Uani .
C25 C 0.3761(3) 0.5038(3) -0.0598(5) 0.0513 1.0000 Uani .
C26 C 0.3255(4) 0.4764(3) -0.1833(6) 0.0644 1.0000 Uani .
C27 C 0.2980(4) 0.4235(3) -0.1515(6) 0.0669 1.0000 Uani .
C28 C 0.3287(4) 0.4174(2) -0.0086(6) 0.0515 1.0000 Uani .
C29 C 0.1043(4) 0.4661(2) -0.0098(6) 0.0544 1.0000 Uani .
C30 C 0.0704(4) 0.4758(3) -0.1511(6) 0.0643 1.0000 Uani .
C31 C 0.1026(4) 0.5287(3) -0.1691(8) 0.0778 1.0000 Uani .
C32 C 0.1574(4) 0.5513(3) -0.0412(8) 0.0724 1.0000 Uani .
C33 C 0.1579(4) 0.5123(3) 0.0611(7) 0.0617 1.0000 Uani .
C34 C 0.0637(6) 0.3797(3) 0.0996(8) 0.0826 1.0000 Uani .
Ru1 Ru 0.5000 0.5000 0.5000 0.0269 1.0000 Uani S
N1 N 0.3483(3) 0.48209(14) 0.4843(3) 0.0285 1.0000 Uani .
N2 N 0.5372(3) 0.41853(14) 0.5241(4) 0.0334 1.0000 Uani .
N3 N 0.4226(3) 0.47879(16) 0.1847(4) 0.0384 1.0000 Uani .
Fe1 Fe 0.22900(5) 0.48135(3) -0.06778(8) 0.0493 1.0000 Uani .
N4 N 0.0844(4) 0.4183(2) 0.0501(5) 0.0634 1.0000 Uani .
H41 H 0.1085 0.5043 0.4454 0.0428 1.0000 Uiso R
H51 H 0.1524 0.4071 0.4772 0.0422 1.0000 Uiso R
H131 H 0.8191 0.3965 0.3703 0.0635 1.0000 Uiso R
H141 H 0.9740 0.3474 0.4007 0.0773 1.0000 Uiso R
H151 H 1.0674 0.3141 0.6135 0.0863 1.0000 Uiso R
H161 H 1.0063 0.3270 0.7927 0.0961 1.0000 Uiso R
H171 H 0.8533 0.3756 0.7616 0.0705 1.0000 Uiso R
H181 H 0.6770 0.3121 0.5431 0.0574 1.0000 Uiso R
H191 H 0.4943 0.2901 0.5208 0.0534 1.0000 Uiso R
H211 H 0.1956 0.3366 0.3235 0.0634 1.0000 Uiso R
H221 H 0.1118 0.2534 0.3330 0.0892 1.0000 Uiso R
H231 H 0.1666 0.1999 0.5261 0.1034 1.0000 Uiso R
H241 H 0.3070 0.2259 0.7079 0.0874 1.0000 Uiso R
H251 H 0.3960 0.3068 0.7001 0.0676 1.0000 Uiso R
H301 H 0.3190 0.3844 0.0414 0.0662 1.0000 Uiso R
H311 H 0.2600 0.3967 -0.2197 0.0844 1.0000 Uiso R
H321 H 0.3102 0.4921 -0.2741 0.0783 1.0000 Uiso R
H331 H 0.4005 0.5419 -0.0485 0.0652 1.0000 Uiso R
H351 H 0.0312 0.4501 -0.2238 0.0795 1.0000 Uiso R
H361 H 0.0936 0.5460 -0.2573 0.0953 1.0000 Uiso R
H371 H 0.1892 0.5880 -0.0253 0.0856 1.0000 Uiso R
H381 H 0.1893 0.5162 0.1592 0.0804 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C16 2_666 C1 C2 . 125.9(4) yes
C16 2_666 C1 N1 . 125.7(4) yes
C2 . C1 N1 . 108.4(4) yes
C1 . C2 C3 . 108.0(4) yes
C1 . C2 H41 . 126.2 no
C3 . C2 H41 . 125.7 no
C2 . C3 C4 . 107.2(4) yes
C2 . C3 H51 . 126.4 no
C4 . C3 H51 . 126.4 no
C3 . C4 C5 . 125.6(4) yes
C3 . C4 N1 . 108.7(4) yes
C5 . C4 N1 . 125.7(4) yes
C4 . C5 C6 . 117.7(4) yes
C4 . C5 C12 . 126.6(4) yes
C6 . C5 C12 . 115.8(4) yes
C5 . C6 C7 . 120.4(4) yes
C5 . C6 C11 . 120.6(4) yes
C7 . C6 C11 . 118.9(5) yes
C6 . C7 C8 . 119.4(6) yes
C6 . C7 H211 . 119.6 no
C8 . C7 H211 . 121.0 no
C7 . C8 C9 . 120.7(6) yes
C7 . C8 H221 . 119.7 no
C9 . C8 H221 . 119.6 no
C8 . C9 C10 . 120.2(6) yes
C8 . C9 H231 . 120.3 no
C10 . C9 H231 . 119.6 no
C9 . C10 C11 . 120.4(6) yes
C9 . C10 H241 . 120.3 no
C11 . C10 H241 . 119.3 no
C10 . C11 C6 . 120.4(6) yes
C10 . C11 H251 . 120.5 no
C6 . C11 H251 . 119.1 no
C5 . C12 C13 . 126.3(4) yes
C5 . C12 N2 . 124.4(4) yes
C13 . C12 N2 . 109.3(4) yes
C12 . C13 C14 . 107.6(4) yes
C12 . C13 H191 . 125.2 no
C14 . C13 H191 . 127.2 no
C13 . C14 C15 . 107.1(4) yes
C13 . C14 H181 . 126.7 no
C15 . C14 H181 . 126.2 no
C14 . C15 C16 . 125.2(4) yes
C14 . C15 N2 . 109.6(4) yes
C16 . C15 N2 . 125.2(4) yes
C15 . C16 C1 2_666 126.3(4) yes
C15 . C16 C17 . 116.9(4) yes
C1 2_666 C16 C17 . 116.8(4) yes
C16 . C17 C18 . 120.8(4) yes
C16 . C17 C22 . 120.5(4) yes
C18 . C17 C22 . 118.7(5) yes
C17 . C18 C19 . 121.3(5) yes
C17 . C18 H131 . 118.5 no
C19 . C18 H131 . 120.2 no
C18 . C19 C20 . 119.3(6) yes
C18 . C19 H141 . 121.1 no
C20 . C19 H141 . 119.6 no
C19 . C20 C21 . 119.5(5) yes
C19 . C20 H151 . 120.3 no
C21 . C20 H151 . 120.1 no
C20 . C21 C22 . 121.0(6) yes
C20 . C21 H161 . 118.8 no
C22 . C21 H161 . 120.2 no
C17 . C22 C21 . 120.2(6) yes
C17 . C22 H171 . 119.7 no
C21 . C22 H171 . 120.1 no
Ru1 . C23 N3 . 173.6(4) yes
C25 . C24 C28 . 109.5(5) yes
C25 . C24 N3 . 125.3(5) yes
C28 . C24 N3 . 125.2(5) yes
C25 . C24 Fe1 . 70.7(3) yes
C28 . C24 Fe1 . 69.8(3) yes
N3 . C24 Fe1 . 125.7(3) yes
C24 . C25 C26 . 107.3(5) yes
C24 . C25 Fe1 . 68.5(3) yes
C26 . C25 Fe1 . 70.3(3) yes
C24 . C25 H331 . 125.6 no
C26 . C25 H331 . 127.0 no
Fe1 . C25 H331 . 123.0 no
C25 . C26 C27 . 107.8(5) yes
C25 . C26 Fe1 . 69.5(3) yes
C27 . C26 Fe1 . 69.5(3) yes
C25 . C26 H321 . 125.5 no
C27 . C26 H321 . 126.7 no
Fe1 . C26 H321 . 125.0 no
C26 . C27 C28 . 109.6(5) yes
C26 . C27 Fe1 . 70.1(4) yes
C28 . C27 Fe1 . 69.0(3) yes
C26 . C27 H311 . 124.0 no
C28 . C27 H311 . 126.4 no
Fe1 . C27 H311 . 124.5 no
C24 . C28 C27 . 105.7(5) yes
C24 . C28 Fe1 . 68.9(3) yes
C27 . C28 Fe1 . 70.4(3) yes
C24 . C28 H301 . 127.7 no
C27 . C28 H301 . 126.5 no
Fe1 . C28 H301 . 126.6 no
C30 . C29 C33 . 110.1(5) yes
C30 . C29 Fe1 . 70.7(3) yes
C33 . C29 Fe1 . 70.7(3) yes
C30 . C29 N4 . 124.4(6) yes
C33 . C29 N4 . 125.4(6) yes
Fe1 . C29 N4 . 126.7(4) yes
C29 . C30 C31 . 106.8(6) yes
C29 . C30 Fe1 . 68.5(3) yes
C31 . C30 Fe1 . 70.3(3) yes
C29 . C30 H351 . 126.5 no
C31 . C30 H351 . 126.7 no
Fe1 . C30 H351 . 126.1 no
C30 . C31 C32 . 109.1(6) yes
C30 . C31 Fe1 . 69.7(3) yes
C32 . C31 Fe1 . 69.2(3) yes
C30 . C31 H361 . 125.2 no
C32 . C31 H361 . 125.5 no
Fe1 . C31 H361 . 123.2 no
C31 . C32 C33 . 108.4(6) yes
C31 . C32 Fe1 . 70.5(4) yes
C33 . C32 Fe1 . 69.9(3) yes
C31 . C32 H371 . 125.5 no
C33 . C32 H371 . 126.1 no
Fe1 . C32 H371 . 126.0 no
C32 . C33 C29 . 105.6(6) yes
C32 . C33 Fe1 . 69.1(4) yes
C29 . C33 Fe1 . 68.4(3) yes
C32 . C33 H381 . 127.6 no
C29 . C33 H381 . 126.8 no
Fe1 . C33 H381 . 126.2 no
N1 2_666 Ru1 N2 2_666 90.10(13) yes
N1 2_666 Ru1 C23 2_666 86.64(15) yes
N2 2_666 Ru1 C23 2_666 88.12(15) yes
N1 2_666 Ru1 C23 . 93.36(15) yes
N2 2_666 Ru1 C23 . 91.88(15) yes
C23 2_666 Ru1 C23 . 179.994 yes
N1 2_666 Ru1 N1 . 179.994 yes
N2 2_666 Ru1 N1 . 89.90(13) yes
C23 2_666 Ru1 N1 . 93.36(15) yes
C23 . Ru1 N1 . 86.64(15) yes
N1 2_666 Ru1 N2 . 89.90(13) yes
N2 2_666 Ru1 N2 . 179.994 yes
C23 2_666 Ru1 N2 . 91.88(15) yes
C23 . Ru1 N2 . 88.12(15) yes
N1 . Ru1 N2 . 90.10(13) yes
C4 . N1 C1 . 107.6(3) yes
C4 . N1 Ru1 . 126.1(3) yes
C1 . N1 Ru1 . 126.3(3) yes
C12 . N2 C15 . 106.4(4) yes
C12 . N2 Ru1 . 126.9(3) yes
C15 . N2 Ru1 . 126.4(3) yes
C24 . N3 C23 . 177.6(4) yes
C26 . Fe1 C31 . 108.6(3) yes
C26 . Fe1 C27 . 40.4(3) yes
C31 . Fe1 C27 . 126.5(3) yes
C26 . Fe1 C25 . 40.3(2) yes
C31 . Fe1 C25 . 120.6(2) yes
C27 . Fe1 C25 . 67.9(2) yes
C26 . Fe1 C33 . 159.9(3) yes
C31 . Fe1 C33 . 68.4(3) yes
C27 . Fe1 C33 . 157.0(3) yes
C25 . Fe1 C33 . 122.8(2) yes
C26 . Fe1 C30 . 122.2(2) yes
C31 . Fe1 C30 . 40.0(3) yes
C27 . Fe1 C30 . 109.9(3) yes
C25 . Fe1 C30 . 155.8(2) yes
C33 . Fe1 C30 . 69.1(3) yes
C26 . Fe1 C32 . 123.8(3) yes
C31 . Fe1 C32 . 40.3(3) yes
C27 . Fe1 C32 . 161.5(3) yes
C25 . Fe1 C32 . 105.9(3) yes
C33 . Fe1 C32 . 41.1(3) yes
C26 . Fe1 C28 . 69.0(3) yes
C31 . Fe1 C28 . 162.5(3) yes
C27 . Fe1 C28 . 40.7(2) yes
C25 . Fe1 C28 . 69.6(2) yes
C33 . Fe1 C28 . 120.0(2) yes
C26 . Fe1 C24 . 68.0(2) yes
C31 . Fe1 C24 . 155.3(3) yes
C27 . Fe1 C24 . 67.8(2) yes
C25 . Fe1 C24 . 40.8(2) yes
C33 . Fe1 C24 . 106.0(2) yes
C26 . Fe1 C29 . 158.1(3) yes
C31 . Fe1 C29 . 67.4(2) yes
C27 . Fe1 C29 . 123.3(3) yes
C25 . Fe1 C29 . 160.8(2) yes
C33 . Fe1 C29 . 40.8(2) yes
C30 . Fe1 C32 . 68.2(3) yes
C30 . Fe1 C28 . 125.5(2) yes
C32 . Fe1 C28 . 155.5(3) yes
C30 . Fe1 C24 . 162.6(2) yes
C32 . Fe1 C24 . 119.6(3) yes
C28 . Fe1 C24 . 41.4(2) yes
C30 . Fe1 C29 . 40.7(2) yes
C32 . Fe1 C29 . 68.1(2) yes
C28 . Fe1 C29 . 107.9(2) yes
C24 . Fe1 C29 . 124.9(2) yes
C29 . N4 C34 . 176.9(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C16 2_666 1.379(6) yes
C1 C2 . 1.452(6) yes
C1 N1 . 1.373(5) yes
C2 C3 . 1.344(6) yes
C2 H41 . 0.927 no
C3 C4 . 1.452(6) yes
C3 H51 . 0.939 no
C4 C5 . 1.395(6) yes
C4 N1 . 1.382(5) yes
C5 C6 . 1.506(6) yes
C5 C12 . 1.403(6) yes
C6 C7 . 1.396(7) yes
C6 C11 . 1.376(7) yes
C7 C8 . 1.390(7) yes
C7 H211 . 0.953 no
C8 C9 . 1.370(10) yes
C8 H221 . 0.937 no
C9 C10 . 1.350(10) yes
C9 H231 . 0.934 no
C10 C11 . 1.395(8) yes
C10 H241 . 0.937 no
C11 H251 . 0.940 no
C12 C13 . 1.429(6) yes
C12 N2 . 1.389(5) yes
C13 C14 . 1.352(6) yes
C13 H191 . 0.932 no
C14 C15 . 1.439(6) yes
C14 H181 . 0.925 no
C15 C16 . 1.405(6) yes
C15 N2 . 1.371(5) yes
C16 C17 . 1.513(6) yes
C17 C18 . 1.368(7) yes
C17 C22 . 1.390(7) yes
C18 C19 . 1.400(7) yes
C18 H131 . 0.927 no
C19 C20 . 1.374(9) yes
C19 H141 . 0.928 no
C20 C21 . 1.377(9) yes
C20 H151 . 0.934 no
C21 C22 . 1.375(7) yes
C21 H161 . 0.943 no
C22 H171 . 0.929 no
C23 Ru1 . 1.970(5) yes
C23 N3 . 1.173(5) yes
C24 C25 . 1.414(7) yes
C24 C28 . 1.425(7) yes
C24 N3 . 1.385(6) yes
C24 Fe1 . 2.012(5) yes
C25 C26 . 1.408(8) yes
C25 Fe1 . 2.041(5) yes
C25 H331 . 0.982 no
C26 C27 . 1.414(9) yes
C26 Fe1 . 2.051(5) yes
C26 H321 . 0.976 no
C27 C28 . 1.413(8) yes
C27 Fe1 . 2.043(6) yes
C27 H311 . 0.977 no
C28 Fe1 . 2.024(5) yes
C28 H301 . 0.991 no
C29 C30 . 1.408(8) yes
C29 C33 . 1.411(8) yes
C29 Fe1 . 2.008(5) yes
C29 N4 . 1.390(7) yes
C30 C31 . 1.395(9) yes
C30 Fe1 . 2.037(5) yes
C30 H351 . 0.991 no
C31 C32 . 1.404(10) yes
C31 Fe1 . 2.045(6) yes
C31 H361 . 0.981 no
C32 C33 . 1.426(9) yes
C32 Fe1 . 2.028(6) yes
C32 H371 . 0.985 no
C33 Fe1 . 2.039(6) yes
C33 H381 . 0.972 no
C34 N4 . 1.153(8) yes
Ru1 N1 2_666 2.054(3) yes
Ru1 N2 2_666 2.048(3) yes
Ru1 N1 . 2.054(3) yes
Ru1 N2 . 2.048(3) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-1 0 4 x
-9 23 7 x
-8 5 11 x
-5 1 11 x
