#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:55:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/65/4346515.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_4346515
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         'C66 H46 Fe2 N6 Ru1'
_chemical_formula_sum            'C66 H46 Fe2 N6 Ru'
_chemical_formula_weight         1135.90
_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                 112.480(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8290(5)
_cell_length_b                   20.1674(9)
_cell_length_c                   12.3027(8)
_cell_measurement_reflns_used    13662
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     2482.7(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 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13662
_diffrn_reflns_theta_full        26.111
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.342
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  2
_diffrn_standards_number         13662
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9590
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0004187
_refine_ls_shift/su_mean         0.0000180
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 40.1 46.5 15.5 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1280
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1280
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3873
_reflns_number_total             5646
_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   0.0970
_oxford_refine_ls_scale          0.4862(7)
_oxford_reflns_number_all        5623
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title '_10032014-2'
_cod_data_source_file            ic5b01614_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C66 H46 Fe2 N6 Ru1'
_cod_database_code               4346515
_iucr_refine_instruction_details_constraints
;
#
# Punched on 17/05/15 at 20:04:17
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   ( 181,X'S) 
RIDE C   (   3,X'S) H   ( 191,X'S) 
RIDE C   (   7,X'S) H   ( 101,X'S) 
RIDE C   (   8,X'S) H   (  91,X'S) 
RIDE C   (   9,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   (  71,X'S) 
RIDE C   (  11,X'S) H   (  61,X'S) 
RIDE C   (  13,X'S) H   ( 151,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  18,X'S) H   ( 251,X'S) 
RIDE C   (  19,X'S) H   ( 241,X'S) 
RIDE C   (  20,X'S) H   ( 231,X'S) 
RIDE C   (  21,X'S) H   ( 221,X'S) 
RIDE C   (  22,X'S) H   ( 211,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   (  29,X'S) H   ( 381,X'S) 
RIDE C   (  30,X'S) H   ( 371,X'S) 
RIDE C   (  31,X'S) H   ( 361,X'S) 
RIDE C   (  32,X'S) H   ( 351,X'S) 
RIDE C   (  33,X'S) H   ( 341,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 17/05/15 at 20:04:17
#
#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 0.9359(5) 0.4571(3) 0.7135(4) 0.0249 1.0000 Uani .
C2 C 0.8429(5) 0.4700(3) 0.7699(5) 0.0276 1.0000 Uani .
C3 C 0.7600(5) 0.5177(3) 0.7074(5) 0.0297 1.0000 Uani .
C4 C 0.7985(5) 0.5360(3) 0.6112(5) 0.0262 1.0000 Uani .
C5 C 0.7329(5) 0.5823(3) 0.5233(4) 0.0264 1.0000 Uani .
C6 C 0.6149(5) 0.6171(3) 0.5321(5) 0.0267 1.0000 Uani .
C7 C 0.4863(6) 0.6010(3) 0.4576(5) 0.0370 1.0000 Uani .
C8 C 0.3762(6) 0.6335(3) 0.4656(6) 0.0388 1.0000 Uani .
C9 C 0.3961(6) 0.6816(3) 0.5505(5) 0.0378 1.0000 Uani .
C10 C 0.5238(6) 0.6972(3) 0.6262(5) 0.0372 1.0000 Uani .
C11 C 0.6337(6) 0.6660(3) 0.6173(5) 0.0321 1.0000 Uani .
C12 C 0.7655(5) 0.5982(3) 0.4265(5) 0.0274 1.0000 Uani .
C13 C 0.6952(6) 0.6458(3) 0.3366(5) 0.0287 1.0000 Uani .
C14 C 0.7589(6) 0.6480(3) 0.2611(5) 0.0278 1.0000 Uani .
C15 C 0.8699(5) 0.6024(3) 0.3035(5) 0.0258 1.0000 Uani .
C16 C 0.9616(5) 0.5900(3) 0.2497(5) 0.0251 1.0000 Uani .
C17 C 0.9481(5) 0.6326(3) 0.1451(5) 0.0283 1.0000 Uani .
C18 C 0.9107(5) 0.6057(3) 0.0331(5) 0.0334 1.0000 Uani .
C19 C 0.8944(6) 0.6464(4) -0.0625(6) 0.0447 1.0000 Uani .
C20 C 0.9115(7) 0.7132(4) -0.0491(6) 0.0507 1.0000 Uani .
C21 C 0.9506(7) 0.7410(3) 0.0615(7) 0.0516 1.0000 Uani .
C22 C 0.9688(7) 0.7012(3) 0.1596(6) 0.0413 1.0000 Uani .
C23 C 1.1304(6) 0.5652(3) 0.6029(5) 0.0266 1.0000 Uani .
C24 C 1.3235(6) 0.6264(3) 0.7565(5) 0.0297 1.0000 Uani .
C25 C 1.3328(6) 0.6916(3) 0.8047(5) 0.0336 1.0000 Uani .
C26 C 1.4637(6) 0.6979(3) 0.8881(5) 0.0389 1.0000 Uani .
C27 C 1.5347(6) 0.6391(3) 0.8916(5) 0.0379 1.0000 Uani .
C28 C 1.4468(6) 0.5937(3) 0.8099(5) 0.0344 1.0000 Uani .
C29 C 1.2133(6) 0.5708(3) 0.9501(5) 0.0364 1.0000 Uani .
C30 C 1.2347(6) 0.6335(3) 1.0078(5) 0.0367 1.0000 Uani .
C31 C 1.3644(6) 0.6345(3) 1.0946(5) 0.0386 1.0000 Uani .
C32 C 1.4259(7) 0.5744(3) 1.0906(5) 0.0383 1.0000 Uani .
C33 C 1.3333(6) 0.5346(3) 1.0019(5) 0.0384 1.0000 Uani .
Ru1 Ru 1.0000 0.5000 0.5000 0.0226 1.0000 Uani S
N1 N 0.9068(4) 0.4976(2) 0.6185(3) 0.0241 1.0000 Uani .
N2 N 0.8714(4) 0.5725(2) 0.4044(4) 0.0225 1.0000 Uani .
N3 N 1.2122(5) 0.5981(2) 0.6709(4) 0.0297 1.0000 Uani .
Fe1 Fe 1.36946(8) 0.62001(4) 0.93103(7) 0.0303 1.0000 Uani .
H61 H 0.7200 0.6770 0.6693 0.0419 1.0000 Uiso R
H71 H 0.5367 0.7297 0.6850 0.0466 1.0000 Uiso R
H81 H 0.3229 0.7034 0.5569 0.0490 1.0000 Uiso R
H91 H 0.2882 0.6238 0.4134 0.0563 1.0000 Uiso R
H101 H 0.4725 0.5676 0.4016 0.0482 1.0000 Uiso R
H141 H 0.7365 0.6743 0.1965 0.0346 1.0000 Uiso R
H151 H 0.6194 0.6702 0.3307 0.0383 1.0000 Uiso R
H181 H 0.8413 0.4496 0.8370 0.0363 1.0000 Uiso R
H191 H 0.6899 0.5364 0.7229 0.0371 1.0000 Uiso R
H211 H 0.9942 0.7202 0.2337 0.0533 1.0000 Uiso R
H221 H 0.9652 0.7873 0.0712 0.0589 1.0000 Uiso R
H231 H 0.8966 0.7401 -0.1145 0.0663 1.0000 Uiso R
H241 H 0.8722 0.6279 -0.1371 0.0545 1.0000 Uiso R
H251 H 0.8967 0.5597 0.0220 0.0444 1.0000 Uiso R
H301 H 1.4683 0.5488 0.7953 0.0456 1.0000 Uiso R
H311 H 1.6284 0.6302 0.9446 0.0470 1.0000 Uiso R
H321 H 1.4996 0.7371 0.9367 0.0454 1.0000 Uiso R
H331 H 1.2634 0.7251 0.7826 0.0434 1.0000 Uiso R
H341 H 1.3516 0.4903 0.9775 0.0481 1.0000 Uiso R
H351 H 1.5172 0.5617 1.1385 0.0513 1.0000 Uiso R
H361 H 1.4042 0.6722 1.1453 0.0512 1.0000 Uiso R
H371 H 1.1721 0.6703 0.9906 0.0460 1.0000 Uiso R
H381 H 1.1320 0.5572 0.8852 0.0432 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_766 C1 C2 . 125.3(5) yes
C16 2_766 C1 N1 . 125.5(5) yes
C2 . C1 N1 . 109.2(5) yes
C1 . C2 C3 . 106.8(5) yes
C1 . C2 H181 . 126.8 no
C3 . C2 H181 . 126.4 no
C2 . C3 C4 . 108.3(5) yes
C2 . C3 H191 . 126.4 no
C4 . C3 H191 . 125.3 no
C3 . C4 C5 . 125.6(5) yes
C3 . C4 N1 . 108.0(5) yes
C5 . C4 N1 . 126.4(5) yes
C4 . C5 C6 . 116.9(5) yes
C4 . C5 C12 . 126.2(5) yes
C6 . C5 C12 . 116.8(5) yes
C5 . C6 C7 . 120.9(5) yes
C5 . C6 C11 . 120.1(5) yes
C7 . C6 C11 . 119.0(5) yes
C6 . C7 C8 . 120.9(6) yes
C6 . C7 H101 . 119.7 no
C8 . C7 H101 . 119.4 no
C7 . C8 C9 . 119.5(6) yes
C7 . C8 H91 . 121.5 no
C9 . C8 H91 . 119.0 no
C8 . C9 C10 . 119.9(6) yes
C8 . C9 H81 . 120.1 no
C10 . C9 H81 . 120.0 no
C9 . C10 C11 . 120.9(6) yes
C9 . C10 H71 . 119.5 no
C11 . C10 H71 . 119.6 no
C6 . C11 C10 . 119.7(6) yes
C6 . C11 H61 . 120.2 no
C10 . C11 H61 . 120.1 no
C5 . C12 C13 . 125.0(5) yes
C5 . C12 N2 . 125.4(5) yes
C13 . C12 N2 . 109.5(5) yes
C12 . C13 C14 . 106.9(5) yes
C12 . C13 H151 . 126.8 no
C14 . C13 H151 . 126.3 no
C13 . C14 C15 . 107.7(5) yes
C13 . C14 H141 . 125.8 no
C15 . C14 H141 . 126.5 no
C14 . C15 C16 . 125.6(5) yes
C14 . C15 N2 . 109.0(5) yes
C16 . C15 N2 . 125.4(5) yes
C15 . C16 C1 2_766 125.6(5) yes
C15 . C16 C17 . 116.3(5) yes
C1 2_766 C16 C17 . 118.1(5) yes
C16 . C17 C18 . 121.3(5) yes
C16 . C17 C22 . 119.7(5) yes
C18 . C17 C22 . 119.0(5) yes
C17 . C18 C19 . 120.2(6) yes
C17 . C18 H251 . 119.9 no
C19 . C18 H251 . 119.9 no
C18 . C19 C20 . 121.0(7) yes
C18 . C19 H241 . 119.9 no
C20 . C19 H241 . 119.1 no
C19 . C20 C21 . 119.9(6) yes
C19 . C20 H231 . 120.1 no
C21 . C20 H231 . 120.0 no
C20 . C21 C22 . 120.4(7) yes
C20 . C21 H221 . 119.9 no
C22 . C21 H221 . 119.6 no
C17 . C22 C21 . 119.5(6) yes
C17 . C22 H211 . 120.4 no
C21 . C22 H211 . 120.1 no
Ru1 . C23 N3 . 173.0(5) yes
C25 . C24 C28 . 109.5(5) yes
C25 . C24 N3 . 126.7(5) yes
C28 . C24 N3 . 123.8(5) yes
C25 . C24 Fe1 . 70.6(3) yes
C28 . C24 Fe1 . 70.6(3) yes
N3 . C24 Fe1 . 125.0(4) yes
C24 . C25 C26 . 106.1(5) yes
C24 . C25 Fe1 . 68.2(3) yes
C26 . C25 Fe1 . 70.1(4) yes
C24 . C25 H331 . 126.9 no
C26 . C25 H331 . 126.9 no
Fe1 . C25 H331 . 127.6 no
C25 . C26 C27 . 109.5(5) yes
C25 . C26 Fe1 . 69.8(4) yes
C27 . C26 Fe1 . 70.5(4) yes
C25 . C26 H321 . 125.1 no
C27 . C26 H321 . 125.4 no
Fe1 . C26 H321 . 125.6 no
C26 . C27 C28 . 108.1(5) yes
C26 . C27 Fe1 . 69.6(4) yes
C28 . C27 Fe1 . 68.9(3) yes
C26 . C27 H311 . 125.7 no
C28 . C27 H311 . 126.1 no
Fe1 . C27 H311 . 125.0 no
C27 . C28 C24 . 106.7(6) yes
C27 . C28 Fe1 . 70.6(3) yes
C24 . C28 Fe1 . 68.7(3) yes
C27 . C28 H301 . 126.2 no
C24 . C28 H301 . 127.1 no
Fe1 . C28 H301 . 125.0 no
C30 . C29 C33 . 106.7(6) yes
C30 . C29 Fe1 . 69.1(3) yes
C33 . C29 Fe1 . 69.2(3) yes
C30 . C29 H381 . 125.6 no
C33 . C29 H381 . 127.7 no
Fe1 . C29 H381 . 124.7 no
C29 . C30 C31 . 108.4(6) yes
C29 . C30 Fe1 . 70.1(3) yes
C31 . C30 Fe1 . 70.7(3) yes
C29 . C30 H371 . 127.0 no
C31 . C30 H371 . 124.6 no
Fe1 . C30 H371 . 124.5 no
C30 . C31 C32 . 108.3(6) yes
C30 . C31 Fe1 . 69.3(3) yes
C32 . C31 Fe1 . 69.5(4) yes
C30 . C31 H361 . 124.6 no
C32 . C31 H361 . 127.0 no
Fe1 . C31 H361 . 124.6 no
C31 . C32 C33 . 108.2(6) yes
C31 . C32 Fe1 . 70.7(4) yes
C33 . C32 Fe1 . 69.5(4) yes
C31 . C32 H351 . 126.6 no
C33 . C32 H351 . 125.1 no
Fe1 . C32 H351 . 124.3 no
C32 . C33 C29 . 108.3(6) yes
C32 . C33 Fe1 . 69.8(4) yes
C29 . C33 Fe1 . 70.4(4) yes
C32 . C33 H341 . 125.6 no
C29 . C33 H341 . 126.0 no
Fe1 . C33 H341 . 122.8 no
N1 2_766 Ru1 N2 2_766 90.74(17) yes
N1 2_766 Ru1 C23 2_766 89.19(19) yes
N2 2_766 Ru1 C23 2_766 93.11(18) yes
N1 2_766 Ru1 C23 . 90.81(19) yes
N2 2_766 Ru1 C23 . 86.89(18) yes
C23 2_766 Ru1 C23 . 179.994 yes
N1 2_766 Ru1 N1 . 179.994 yes
N2 2_766 Ru1 N1 . 89.26(17) yes
C23 2_766 Ru1 N1 . 90.81(19) yes
C23 . Ru1 N1 . 89.19(19) yes
N1 2_766 Ru1 N2 . 89.26(17) yes
N2 2_766 Ru1 N2 . 179.994 yes
C23 2_766 Ru1 N2 . 86.89(18) yes
C23 . Ru1 N2 . 93.11(18) yes
N1 . Ru1 N2 . 90.74(17) yes
C4 . N1 C1 . 107.8(4) yes
C4 . N1 Ru1 . 125.0(3) yes
C1 . N1 Ru1 . 127.2(4) yes
C12 . N2 C15 . 106.9(4) yes
C12 . N2 Ru1 . 126.1(3) yes
C15 . N2 Ru1 . 126.9(4) yes
C24 . N3 C23 . 169.4(6) yes
C27 . Fe1 C31 . 123.7(2) yes
C27 . Fe1 C29 . 161.0(3) yes
C31 . Fe1 C29 . 67.9(2) yes
C27 . Fe1 C26 . 39.9(3) yes
C31 . Fe1 C26 . 110.3(2) yes
C29 . Fe1 C26 . 156.1(3) yes
C27 . Fe1 C25 . 67.9(2) yes
C31 . Fe1 C25 . 125.0(3) yes
C29 . Fe1 C25 . 120.0(2) yes
C26 . Fe1 C25 . 40.1(2) yes
C27 . Fe1 C32 . 110.1(3) yes
C31 . Fe1 C32 . 39.8(2) yes
C29 . Fe1 C32 . 68.2(2) yes
C26 . Fe1 C32 . 126.8(2) yes
C25 . Fe1 C32 . 161.7(2) yes
C27 . Fe1 C28 . 40.6(2) yes
C31 . Fe1 C28 . 157.7(2) yes
C29 . Fe1 C28 . 123.0(3) yes
C26 . Fe1 C28 . 68.1(2) yes
C25 . Fe1 C28 . 69.1(2) yes
C27 . Fe1 C30 . 157.6(3) yes
C31 . Fe1 C30 . 40.1(2) yes
C29 . Fe1 C30 . 40.8(2) yes
C26 . Fe1 C30 . 122.2(3) yes
C25 . Fe1 C30 . 107.0(2) yes
C27 . Fe1 C33 . 125.9(3) yes
C31 . Fe1 C33 . 67.6(3) yes
C29 . Fe1 C33 . 40.4(2) yes
C26 . Fe1 C33 . 162.8(3) yes
C25 . Fe1 C33 . 155.4(2) yes
C27 . Fe1 C24 . 67.7(2) yes
C31 . Fe1 C24 . 161.2(3) yes
C29 . Fe1 C24 . 105.9(2) yes
C26 . Fe1 C24 . 67.7(2) yes
C25 . Fe1 C24 . 41.2(2) yes
C32 . Fe1 C28 . 122.1(3) yes
C32 . Fe1 C30 . 67.6(3) yes
C28 . Fe1 C30 . 160.2(2) yes
C32 . Fe1 C33 . 40.7(2) yes
C28 . Fe1 C33 . 107.1(3) yes
C30 . Fe1 C33 . 68.0(3) yes
C32 . Fe1 C24 . 156.4(3) yes
C28 . Fe1 C24 . 40.6(2) yes
C30 . Fe1 C24 . 123.8(2) yes
C33 . Fe1 C24 . 120.1(2) 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_766 1.398(7) yes
C1 C2 . 1.449(7) yes
C1 N1 . 1.361(6) yes
C2 C3 . 1.341(7) yes
C2 H181 . 0.929 no
C3 C4 . 1.445(7) yes
C3 H191 . 0.931 no
C4 C5 . 1.399(7) yes
C4 N1 . 1.378(7) yes
C5 C6 . 1.497(7) yes
C5 C12 . 1.403(7) yes
C6 C7 . 1.381(8) yes
C6 C11 . 1.397(8) yes
C7 C8 . 1.397(8) yes
C7 H101 . 0.933 no
C8 C9 . 1.381(9) yes
C8 H91 . 0.944 no
C9 C10 . 1.376(9) yes
C9 H81 . 0.936 no
C10 C11 . 1.387(8) yes
C10 H71 . 0.947 no
C11 H61 . 0.935 no
C12 C13 . 1.442(7) yes
C12 N2 . 1.377(7) yes
C13 C14 . 1.353(7) yes
C13 H151 . 0.936 no
C14 C15 . 1.443(7) yes
C14 H141 . 0.908 no
C15 C16 . 1.411(7) yes
C15 N2 . 1.375(7) yes
C16 C17 . 1.507(7) yes
C17 C18 . 1.390(8) yes
C17 C22 . 1.402(8) yes
C18 C19 . 1.390(8) yes
C18 H251 . 0.940 no
C19 C20 . 1.361(10) yes
C19 H241 . 0.933 no
C20 C21 . 1.381(10) yes
C20 H231 . 0.932 no
C21 C22 . 1.399(9) yes
C21 H221 . 0.946 no
C22 H211 . 0.928 no
C23 Ru1 . 1.990(6) yes
C23 N3 . 1.165(7) yes
C24 C25 . 1.429(8) yes
C24 C28 . 1.407(8) yes
C24 N3 . 1.385(7) yes
C24 Fe1 . 2.014(5) yes
C25 C26 . 1.403(8) yes
C25 Fe1 . 2.045(6) yes
C25 H331 . 0.969 no
C26 C27 . 1.404(9) yes
C26 Fe1 . 2.049(6) yes
C26 H321 . 0.978 no
C27 C28 . 1.421(8) yes
C27 Fe1 . 2.062(6) yes
C27 H311 . 0.991 no
C28 Fe1 . 2.039(6) yes
C28 H301 . 0.969 no
C29 C30 . 1.426(9) yes
C29 C33 . 1.412(9) yes
C29 Fe1 . 2.050(6) yes
C29 H381 . 0.975 no
C30 C31 . 1.402(8) yes
C30 Fe1 . 2.037(6) yes
C30 H371 . 0.972 no
C31 C32 . 1.393(9) yes
C31 Fe1 . 2.055(6) yes
C31 H361 . 0.974 no
C32 C33 . 1.415(8) yes
C32 Fe1 . 2.039(6) yes
C32 H351 . 0.972 no
C33 Fe1 . 2.035(6) yes
C33 H341 . 0.987 no
Ru1 N1 2_766 2.067(4) yes
Ru1 N2 2_766 2.052(4) yes
Ru1 N1 . 2.067(4) yes
Ru1 N2 . 2.052(4) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-4 1 2 x
-5 14 10 x
-5 17 11 x
-4 16 10 x
-7 14 12 x
-6 16 12 x
-4 11 11 x
-7 14 12 x
-5 10 12 x
-6 15 11 x
-5 20 10 x
