#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306325.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_4306325
loop_
_publ_author_name
'Cai-Feng Wang'
'Jing Lin Zuo'
'Jie-Wen Ying'
'Tong Ren'
'Xiao-Zeng You'
_publ_section_title
;
Novel Heterometallic Fe-Ru2-Fe Arrays via "Complex of Complexes"
Approach
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9716
_journal_page_last               9722
_journal_paper_doi               10.1021/ic8011684
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C62 H68 B2 Fe2 N26 Ru2, 3(C2 H3 N), 6(H2 O)'
_chemical_formula_sum            'C68 H89 B2 Fe2 N29 O6 Ru2'
_chemical_formula_weight         1744.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.331(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.403(9)
_cell_length_b                   19.887(5)
_cell_length_c                   13.048(3)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.35
_cell_volume                     9038(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23477
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; bruker, 2000'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0484P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                6150
_reflns_number_total             8594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011684_si_001_2.cif
_cod_data_source_block           compd02
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4306325
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
B1 B 0.18390(9) 0.38401(17) -0.0610(3) 0.0393(8) Uani 1 1 d . . .
C1 C 0.08470(8) 0.34349(16) -0.1727(2) 0.0406(7) Uani 1 1 d . . .
H1 H 0.0630 0.3165 -0.1786 0.049 Uiso 1 1 calc R . .
C2 C 0.08762(9) 0.40144(16) -0.2295(2) 0.0430(7) Uani 1 1 d . . .
H2 H 0.0687 0.4197 -0.2807 0.052 Uiso 1 1 calc R . .
C3 C 0.12262(9) 0.42599(15) -0.1967(2) 0.0422(7) Uani 1 1 d . . .
H3 H 0.1324 0.4652 -0.2206 0.051 Uiso 1 1 calc R . .
C4 C 0.20578(8) 0.21031(15) -0.1066(2) 0.0382(7) Uani 1 1 d . . .
H4 H 0.2000 0.1647 -0.1061 0.046 Uiso 1 1 calc R . .
C5 C 0.23710(9) 0.23731(15) -0.1395(3) 0.0443(7) Uani 1 1 d . . .
H5 H 0.2567 0.2143 -0.1635 0.053 Uiso 1 1 calc R . .
C6 C 0.23346(8) 0.30497(15) -0.1296(2) 0.0394(7) Uani 1 1 d . . .
H6 H 0.2505 0.3370 -0.1465 0.047 Uiso 1 1 calc R . .
C7 C 0.16603(8) 0.32894(16) 0.1917(2) 0.0421(7) Uani 1 1 d . . .
H7 H 0.1560 0.2988 0.2343 0.050 Uiso 1 1 calc R . .
C8 C 0.18688(8) 0.38651(16) 0.2248(2) 0.0425(7) Uani 1 1 d . . .
H8 H 0.1938 0.4018 0.2930 0.051 Uiso 1 1 calc R . .
C9 C 0.19523(9) 0.41640(16) 0.1365(2) 0.0441(7) Uani 1 1 d . . .
H9 H 0.2085 0.4566 0.1343 0.053 Uiso 1 1 calc R . .
C10 C 0.15615(9) 0.18392(16) 0.0756(3) 0.0462(7) Uani 1 1 d . . .
C11 C 0.11242(9) 0.19521(15) -0.1154(3) 0.0430(7) Uani 1 1 d . . .
C12 C 0.09303(10) 0.25480(16) 0.0481(3) 0.0444(7) Uani 1 1 d . . .
C13 C -0.01019(9) 0.31235(16) -0.0147(2) 0.0408(7) Uani 1 1 d . . .
H13A H -0.0309 0.3391 -0.0510 0.061 Uiso 1 1 d R . .
H13B H -0.0120 0.2675 -0.0424 0.061 Uiso 1 1 d R . .
H13C H 0.0138 0.3319 -0.0233 0.061 Uiso 1 1 d R . .
C14 C -0.03931(8) 0.34674(15) 0.1330(2) 0.0405(7) Uani 1 1 d . . .
C15 C -0.06810(9) 0.38059(15) 0.2786(2) 0.0426(7) Uani 1 1 d . . .
H15A H -0.0637 0.4254 0.2563 0.064 Uiso 1 1 d R . .
H15B H -0.0600 0.3773 0.3527 0.064 Uiso 1 1 d R . .
H15C H -0.0950 0.3703 0.2607 0.064 Uiso 1 1 d R . .
C16 C -0.05955(9) 0.40346(16) 0.0717(3) 0.0437(7) Uani 1 1 d . . .
C17 C -0.04048(9) 0.46284(15) 0.0614(2) 0.0390(7) Uani 1 1 d . . .
H17 H -0.0146 0.4667 0.0905 0.047 Uiso 1 1 calc R . .
C18 C -0.05957(9) 0.51717(16) 0.0079(2) 0.0432(7) Uani 1 1 d . . .
H18 H -0.0465 0.5570 0.0004 0.052 Uiso 1 1 calc R . .
C19 C -0.09823(9) 0.51113(16) -0.0340(2) 0.0439(7) Uani 1 1 d . . .
H19 H -0.1112 0.5473 -0.0692 0.053 Uiso 1 1 calc R . .
C20 C -0.11766(9) 0.45208(15) -0.0240(2) 0.0421(7) Uani 1 1 d . . .
H20 H -0.1436 0.4486 -0.0526 0.051 Uiso 1 1 calc R . .
C21 C -0.09852(8) 0.39756(14) 0.0287(2) 0.0366(6) Uani 1 1 d . . .
H21 H -0.1115 0.3576 0.0352 0.044 Uiso 1 1 calc R . .
C22 C 0.09667(8) 0.18234(14) 0.3047(2) 0.0362(6) Uani 1 1 d . . .
H22A H 0.1085 0.1602 0.3676 0.054 Uiso 1 1 calc R . .
H22B H 0.1075 0.2264 0.3020 0.054 Uiso 1 1 calc R . .
H22C H 0.1011 0.1566 0.2457 0.054 Uiso 1 1 calc R . .
C23 C 0.03868(9) 0.15287(15) 0.3703(2) 0.0406(7) Uani 1 1 d . . .
C24 C -0.01832(8) 0.12201(14) 0.4341(2) 0.0356(6) Uani 1 1 d . . .
H24A H -0.0054 0.0795 0.4434 0.053 Uiso 1 1 d R . .
H24B H -0.0437 0.1157 0.3950 0.053 Uiso 1 1 d R . .
H24C H -0.0199 0.1408 0.5010 0.053 Uiso 1 1 d R . .
C25 C 0.05986(9) 0.09932(14) 0.4356(2) 0.0414(7) Uani 1 1 d . . .
C26 C 0.06734(8) 0.03853(14) 0.3916(2) 0.0368(6) Uani 1 1 d . . .
H26 H 0.0595 0.0314 0.3206 0.044 Uiso 1 1 calc R . .
C27 C 0.08639(9) -0.01128(15) 0.4533(2) 0.0416(7) Uani 1 1 d . . .
H27 H 0.0922 -0.0516 0.4236 0.050 Uiso 1 1 calc R . .
C28 C 0.09719(9) -0.00135(16) 0.5614(3) 0.0430(7) Uani 1 1 d . . .
H28 H 0.1092 -0.0356 0.6036 0.052 Uiso 1 1 calc R . .
C29 C 0.08997(8) 0.05828(15) 0.6034(2) 0.0415(7) Uani 1 1 d . . .
H29 H 0.0975 0.0651 0.6747 0.050 Uiso 1 1 calc R . .
C30 C 0.07168(8) 0.10905(14) 0.5423(2) 0.0374(6) Uani 1 1 d . . .
H30 H 0.0672 0.1500 0.5723 0.045 Uiso 1 1 calc R . .
C31 C 0.20832(9) 0.44756(15) -0.0864(3) 0.0467(8) Uani 1 1 d . . .
H31A H 0.1980 0.4873 -0.0599 0.070 Uiso 1 1 d R . .
H31B H 0.2066 0.4516 -0.1604 0.070 Uiso 1 1 d R . .
H31C H 0.2347 0.4423 -0.0540 0.070 Uiso 1 1 d R . .
C32 C 1.0000 0.1133(2) 0.7500 0.0457(10) Uani 1 2 d S . .
H32A H 1.0242 0.0972 0.7870 0.069 Uiso 0.50 1 d PR . .
H32B H 0.9961 0.0972 0.6795 0.069 Uiso 0.50 1 d PR . .
H32C H 0.9797 0.0972 0.7835 0.069 Uiso 0.50 1 d PR . .
C33 C 1.0000 0.1877(2) 0.7500 0.0435(10) Uani 1 2 d S . .
C34 C 0.85079(10) 0.25664(16) 0.8505(3) 0.0506(8) Uani 1 1 d . . .
H34A H 0.8371 0.2902 0.8056 0.076 Uiso 1 1 d R . .
H34B H 0.8444 0.2128 0.8215 0.076 Uiso 1 1 d R . .
H34C H 0.8779 0.2641 0.8569 0.076 Uiso 1 1 d R . .
C35 C 0.83959(11) 0.26128(17) 0.9573(3) 0.0560(10) Uani 1 1 d . . .
Fe1 Fe 0.137622(12) 0.25806(2) -0.01424(3) 0.03627(11) Uani 1 1 d . . .
N1 N 0.11784(7) 0.33233(12) -0.10820(19) 0.0399(6) Uani 1 1 d . . .
N2 N 0.14182(7) 0.38424(12) -0.12226(19) 0.0406(6) Uani 1 1 d . . .
N3 N 0.18474(7) 0.25921(12) -0.07522(18) 0.0353(5) Uani 1 1 d . . .
N4 N 0.20195(7) 0.31818(13) -0.0921(2) 0.0423(6) Uani 1 1 d . . .
N5 N 0.16274(7) 0.32408(12) 0.08912(19) 0.0381(6) Uani 1 1 d . . .
N6 N 0.18134(7) 0.37875(12) 0.05543(19) 0.0381(6) Uani 1 1 d . . .
N7 N 0.16828(7) 0.14131(13) 0.13083(19) 0.0397(6) Uani 1 1 d . . .
N8 N 0.09789(7) 0.15932(12) -0.1779(2) 0.0416(6) Uani 1 1 d . . .
N9 N 0.06839(8) 0.25289(12) 0.0926(2) 0.0409(6) Uani 1 1 d . . .
N10 N -0.01302(7) 0.30986(12) 0.09658(19) 0.0372(5) Uani 1 1 d . . .
N11 N -0.04599(7) 0.33339(11) 0.22578(19) 0.0370(5) Uani 1 1 d . . .
N12 N 0.05506(6) 0.18811(11) 0.30270(19) 0.0348(5) Uani 1 1 d . . .
N13 N 0.00260(7) 0.16768(12) 0.37663(19) 0.0385(6) Uani 1 1 d . . .
N14 N 1.0000 0.2465(2) 0.7500 0.0554(10) Uani 1 2 d S . .
N15 N 0.83045(9) 0.26631(15) 1.0404(3) 0.0548(7) Uani 1 1 d . . .
O1 O 0.20295(6) 0.93724(11) 0.18287(17) 0.0496(6) Uani 1 1 d . . .
H1A H 0.2091 0.9357 0.2489 0.060 Uiso 1 1 d R . .
H1C H 0.1850 0.9658 0.1658 0.060 Uiso 1 1 d R . .
O2 O 0.20217(7) 0.58023(12) 0.12449(17) 0.0575(6) Uani 1 1 d . . .
H2D H 0.2214 0.6052 0.1213 0.069 Uiso 1 1 d R . .
H2A H 0.1950 0.5862 0.1826 0.069 Uiso 1 1 d R . .
O3 O 0.26973(14) 0.6687(2) 0.1139(3) 0.0532(11) Uani 0.50 1 d P . .
H3A H 0.2893 0.6476 0.1019 0.064 Uiso 0.50 1 d PR . .
H3B H 0.2622 0.6963 0.0646 0.064 Uiso 0.50 1 d PR . .
O4 O 0.18160(13) 0.0101(2) 0.3341(3) 0.0511(11) Uani 0.50 1 d P . .
H4D H 0.1870 0.0504 0.3206 0.061 Uiso 0.50 1 d PR . .
H4B H 0.1695 0.0098 0.3847 0.061 Uiso 0.50 1 d PR . .
Ru1 Ru 0.022564(6) 0.249357(11) 0.196892(19) 0.03464(8) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
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'
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
N6 B1 N4 107.6(2) . . ?
N6 B1 N2 106.6(2) . . ?
N4 B1 N2 105.7(3) . . ?
N6 B1 C31 112.8(3) . . ?
N4 B1 C31 110.6(3) . . ?
N2 B1 C31 113.2(3) . . ?
N1 C1 C2 109.6(3) . . ?
N1 C1 H1 125.2 . . ?
C2 C1 H1 125.2 . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 N2 108.8(3) . . ?
C2 C3 H3 125.6 . . ?
N2 C3 H3 125.6 . . ?
N3 C4 C5 109.8(3) . . ?
N3 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
C6 C5 C4 105.2(3) . . ?
C6 C5 H5 127.4 . . ?
C4 C5 H5 127.4 . . ?
N4 C6 C5 109.4(3) . . ?
N4 C6 H6 125.3 . . ?
C5 C6 H6 125.3 . . ?
N5 C7 C8 108.7(3) . . ?
N5 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
C9 C8 C7 106.1(3) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N6 C9 C8 108.8(3) . . ?
N6 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
N7 C10 Fe1 177.4(3) . . ?
N8 C11 Fe1 177.6(3) . . ?
N9 C12 Fe1 174.6(3) . . ?
N10 C13 H13A 108.9 . . ?
N10 C13 H13B 109.2 . . ?
H13A C13 H13B 109.5 . . ?
N10 C13 H13C 110.3 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N11 C14 N10 118.2(3) . . ?
N11 C14 C16 120.3(3) . . ?
N10 C14 C16 121.5(3) . . ?
N11 C15 H15A 108.7 . . ?
N11 C15 H15B 109.9 . . ?
H15A C15 H15B 109.5 . . ?
N11 C15 H15C 109.7 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.9(3) . . ?
C17 C16 C14 120.3(3) . . ?
C21 C16 C14 119.8(3) . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
N12 C22 H22A 109.5 . . ?
N12 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N12 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N13 C23 N12 117.4(3) . . ?
N13 C23 C25 121.1(3) . . ?
N12 C23 C25 121.4(3) . . ?
N13 C24 H24A 109.7 . . ?
N13 C24 H24B 108.7 . . ?
H24A C24 H24B 109.5 . . ?
N13 C24 H24C 109.9 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.4(3) . . ?
C26 C25 C23 120.3(3) . . ?
C30 C25 C23 120.4(3) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.9(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
B1 C31 H31A 108.7 . . ?
B1 C31 H31B 109.6 . . ?
H31A C31 H31B 109.5 . . ?
B1 C31 H31C 110.1 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 C32 180.000(1) . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N15 C35 C34 178.5(4) . . ?
C12 Fe1 C11 87.29(14) . . ?
C12 Fe1 C10 86.09(14) . . ?
C11 Fe1 C10 89.17(14) . . ?
C12 Fe1 N1 93.57(12) . . ?
C11 Fe1 N1 89.48(12) . . ?
C10 Fe1 N1 178.61(13) . . ?
C12 Fe1 N3 178.01(12) . . ?
C11 Fe1 N3 93.02(11) . . ?
C10 Fe1 N3 91.95(12) . . ?
N1 Fe1 N3 88.40(10) . . ?
C12 Fe1 N5 92.12(12) . . ?
C11 Fe1 N5 178.87(12) . . ?
C10 Fe1 N5 91.77(13) . . ?
N1 Fe1 N5 89.59(10) . . ?
N3 Fe1 N5 87.59(9) . . ?
C1 N1 N2 106.6(2) . . ?
C1 N1 Fe1 133.8(2) . . ?
N2 N1 Fe1 119.33(19) . . ?
C3 N2 N1 108.2(2) . . ?
C3 N2 B1 132.5(2) . . ?
N1 N2 B1 119.2(2) . . ?
C4 N3 N4 106.8(2) . . ?
C4 N3 Fe1 132.4(2) . . ?
N4 N3 Fe1 120.80(17) . . ?
C6 N4 N3 108.7(2) . . ?
C6 N4 B1 133.1(3) . . ?
N3 N4 B1 118.1(2) . . ?
C7 N5 N6 107.6(2) . . ?
C7 N5 Fe1 133.2(2) . . ?
N6 N5 Fe1 119.15(18) . . ?
C9 N6 N5 108.8(2) . . ?
C9 N6 B1 132.3(2) . . ?
N5 N6 B1 118.8(2) . . ?
C12 N9 Ru1 174.7(3) . . ?
C14 N10 C13 120.4(3) . . ?
C14 N10 Ru1 119.0(2) . . ?
C13 N10 Ru1 120.58(18) . . ?
C14 N11 C15 120.4(2) . . ?
C14 N11 Ru1 120.0(2) . 2 ?
C15 N11 Ru1 119.48(18) . 2 ?
C23 N12 C22 119.9(2) . . ?
C23 N12 Ru1 120.10(19) . . ?
C22 N12 Ru1 120.02(17) . . ?
C23 N13 C24 118.4(2) . . ?
C23 N13 Ru1 119.9(2) . 2 ?
C24 N13 Ru1 121.66(18) . 2 ?
H1A O1 H1C 109.5 . . ?
H2D O2 H2A 109.5 . . ?
H3A O3 H3B 109.5 . . ?
H4D O4 H4B 109.5 . . ?
N13 Ru1 N12 89.34(10) 2 . ?
N13 Ru1 N10 90.03(10) 2 . ?
N12 Ru1 N10 176.01(9) . . ?
N13 Ru1 N11 177.45(9) 2 2 ?
N12 Ru1 N11 91.40(10) . 2 ?
N10 Ru1 N11 89.06(9) . 2 ?
N13 Ru1 Ru1 89.50(7) 2 2 ?
N12 Ru1 Ru1 87.73(6) . 2 ?
N10 Ru1 Ru1 88.32(7) . 2 ?
N11 Ru1 Ru1 88.09(7) 2 2 ?
N13 Ru1 N9 92.39(9) 2 . ?
N12 Ru1 N9 92.67(9) . . ?
N10 Ru1 N9 91.29(10) . . ?
N11 Ru1 N9 90.02(9) 2 . ?
Ru1 Ru1 N9 178.08(6) 2 . ?
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
B1 N6 1.541(4) . ?
B1 N4 1.543(4) . ?
B1 N2 1.559(4) . ?
B1 C31 1.599(4) . ?
C1 N1 1.334(4) . ?
C1 C2 1.384(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.329(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.363(4) . ?
C3 H3 0.9300 . ?
C4 N3 1.333(4) . ?
C4 C5 1.369(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.360(4) . ?
C5 H5 0.9300 . ?
C6 N4 1.322(4) . ?
C6 H6 0.9300 . ?
C7 N5 1.326(4) . ?
C7 C8 1.388(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(4) . ?
C8 H8 0.9300 . ?
C9 N6 1.317(4) . ?
C9 H9 0.9300 . ?
C10 N7 1.145(4) . ?
C10 Fe1 1.924(3) . ?
C11 N8 1.136(4) . ?
C11 Fe1 1.918(3) . ?
C12 N9 1.132(4) . ?
C12 Fe1 1.902(3) . ?
C13 N10 1.474(4) . ?
C13 H13A 0.9601 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9598 . ?
C14 N11 1.301(4) . ?
C14 N10 1.337(4) . ?
C14 C16 1.490(4) . ?
C15 N11 1.471(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.379(4) . ?
C16 C21 1.398(4) . ?
C17 C18 1.394(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N12 1.473(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N13 1.328(4) . ?
C23 N12 1.337(4) . ?
C23 C25 1.481(4) . ?
C24 N13 1.462(3) . ?
C24 H24A 0.9598 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.384(4) . ?
C25 C30 1.393(4) . ?
C26 C27 1.375(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.408(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.350(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9598 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9599 . ?
C32 C33 1.480(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9599 . ?
C33 N14 1.170(5) . ?
C34 C35 1.519(6) . ?
C34 H34A 0.9599 . ?
C34 H34B 0.9601 . ?
C34 H34C 0.9601 . ?
C35 N15 1.190(5) . ?
Fe1 N1 1.967(3) . ?
Fe1 N3 1.973(2) . ?
Fe1 N5 1.976(2) . ?
N1 N2 1.370(3) . ?
N3 N4 1.358(3) . ?
N5 N6 1.383(3) . ?
N9 Ru1 2.298(3) . ?
N10 Ru1 2.039(2) . ?
N11 Ru1 2.049(2) 2 ?
N12 Ru1 2.036(2) . ?
N13 Ru1 2.011(2) 2 ?
O1 H1A 0.8499 . ?
O1 H1C 0.8501 . ?
O2 H2D 0.8499 . ?
O2 H2A 0.8499 . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8500 . ?
O4 H4D 0.8500 . ?
O4 H4B 0.8500 . ?
Ru1 N13 2.011(2) 2 ?
Ru1 N11 2.049(2) 2 ?
Ru1 Ru1 2.2951(6) 2 ?
