#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306327.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_4306327
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         'C72 H72 B2 Fe2 N26 Ru2, 8(H2 O)'
_chemical_formula_sum            'C72 H88 B2 Fe2 N26 O8 Ru2'
_chemical_formula_weight         1781.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.287(2)
_cell_angle_beta                 95.527(3)
_cell_angle_gamma                92.5110(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8423(18)
_cell_length_b                   14.030(2)
_cell_length_c                   24.2431(13)
_cell_measurement_reflns_used    2436
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.21
_cell_volume                     4343.4(9)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23530
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         16638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0537
_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)+(0.06P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                12018
_reflns_number_total             16638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011684_si_001_4.cif
_cod_data_source_block           compd04
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1 '
_cod_database_code               4306327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.1718(4) 0.1507(3) 0.08049(19) 0.0384(10) Uani 1 1 d . . .
B2 B 0.7159(4) 0.8773(3) 0.56101(17) 0.0354(10) Uani 1 1 d . . .
C1 C 1.0859(3) 0.3876(3) 0.11041(17) 0.0401(9) Uani 1 1 d . . .
H1 H 1.0354 0.4280 0.1206 0.048 Uiso 1 1 calc R . .
C2 C 1.1841(4) 0.4183(3) 0.09654(18) 0.0470(11) Uani 1 1 d . . .
H2 H 1.2120 0.4804 0.0952 0.056 Uiso 1 1 calc R . .
C3 C 1.2299(4) 0.3351(3) 0.08531(18) 0.0442(10) Uani 1 1 d . . .
H3 H 1.2969 0.3309 0.0743 0.053 Uiso 1 1 calc R . .
C4 C 0.9352(3) 0.1389(3) -0.01395(17) 0.0398(9) Uani 1 1 d . . .
H4 H 0.8643 0.1493 -0.0219 0.048 Uiso 1 1 calc R . .
C5 C 0.9992(4) 0.1051(3) -0.05242(19) 0.0463(10) Uani 1 1 d . . .
H5 H 0.9811 0.0873 -0.0892 0.056 Uiso 1 1 calc R . .
C6 C 1.0951(4) 0.1047(3) -0.02263(17) 0.0422(10) Uani 1 1 d . . .
H6 H 1.1565 0.0880 -0.0370 0.051 Uiso 1 1 calc R . .
C7 C 1.0150(4) 0.0589(3) 0.18763(17) 0.0429(10) Uani 1 1 d . . .
H7 H 0.9549 0.0563 0.2062 0.051 Uiso 1 1 calc R . .
C8 C 1.0994(3) 0.0039(3) 0.19933(19) 0.0449(10) Uani 1 1 d . . .
H8 H 1.1072 -0.0424 0.2265 0.054 Uiso 1 1 calc R . .
C9 C 1.1704(3) 0.0307(3) 0.16287(17) 0.0396(9) Uani 1 1 d . . .
H9 H 1.2357 0.0055 0.1606 0.048 Uiso 1 1 calc R . .
C10 C 0.8256(3) 0.1240(3) 0.10257(19) 0.0437(10) Uani 1 1 d . . .
C11 C 0.8651(3) 0.3001(3) 0.06374(17) 0.0389(9) Uani 1 1 d . . .
C12 C 0.8985(3) 0.2648(3) 0.16917(17) 0.0364(9) Uani 1 1 d . . .
C13 C 1.0387(4) 0.4104(3) 0.27856(18) 0.0455(10) Uani 1 1 d . . .
H13A H 1.1014 0.4505 0.2844 0.068 Uiso 1 1 calc R . .
H13B H 1.0325 0.3844 0.2416 0.068 Uiso 1 1 calc R . .
H13C H 1.0419 0.3594 0.3048 0.068 Uiso 1 1 calc R . .
C14 C 0.9617(3) 0.5546(3) 0.30814(18) 0.0401(9) Uani 1 1 d . . .
C15 C 0.8875(4) 0.6985(3) 0.33950(18) 0.0439(10) Uani 1 1 d . . .
H15A H 0.9600 0.7193 0.3448 0.066 Uiso 1 1 calc R . .
H15B H 0.8558 0.7075 0.3733 0.066 Uiso 1 1 calc R . .
H15C H 0.8523 0.7349 0.3106 0.066 Uiso 1 1 calc R . .
C16 C 1.0665(3) 0.6028(3) 0.31499(17) 0.0376(9) Uani 1 1 d . . .
C17 C 1.1161(4) 0.6316(3) 0.2690(2) 0.0486(11) Uani 1 1 d . . .
H17 H 1.0797 0.6291 0.2339 0.058 Uiso 1 1 calc R . .
C18 C 1.2208(4) 0.6641(3) 0.2757(2) 0.0483(11) Uani 1 1 d . . .
H18 H 1.2540 0.6839 0.2451 0.058 Uiso 1 1 calc R . .
C19 C 1.2750(4) 0.6670(3) 0.3275(2) 0.0518(12) Uani 1 1 d . . .
H19 H 1.3449 0.6883 0.3316 0.062 Uiso 1 1 calc R . .
C20 C 1.2256(4) 0.6382(3) 0.3738(2) 0.0508(12) Uani 1 1 d . . .
H20 H 1.2624 0.6408 0.4088 0.061 Uiso 1 1 calc R . .
C21 C 1.1208(3) 0.6053(3) 0.3675(2) 0.0471(12) Uani 1 1 d . . .
H21 H 1.0876 0.5854 0.3982 0.057 Uiso 1 1 calc R . .
C22 C 0.8346(3) 0.2200(3) 0.32294(17) 0.0414(10) Uani 1 1 d . . .
H22A H 0.9044 0.2093 0.3141 0.062 Uiso 1 1 calc R . .
H22B H 0.7852 0.1972 0.2930 0.062 Uiso 1 1 calc R . .
H22C H 0.8216 0.1866 0.3562 0.062 Uiso 1 1 calc R . .
C23 C 0.8336(3) 0.3566(3) 0.38182(17) 0.0396(9) Uani 1 1 d . . .
C24 C 0.8315(3) 0.4907(3) 0.44561(16) 0.0361(9) Uani 1 1 d . . .
H24A H 0.7741 0.4791 0.4676 0.054 Uiso 1 1 calc R . .
H24B H 0.8438 0.5582 0.4417 0.054 Uiso 1 1 calc R . .
H24C H 0.8933 0.4637 0.4635 0.054 Uiso 1 1 calc R . .
C25 C 0.8763(3) 0.3020(3) 0.43096(16) 0.0359(9) Uani 1 1 d . . .
C26 C 0.9840(3) 0.2962(3) 0.44218(17) 0.0406(10) Uani 1 1 d . . .
H26 H 1.0286 0.3231 0.4179 0.049 Uiso 1 1 calc R . .
C27 C 1.0250(4) 0.2506(3) 0.48929(18) 0.0435(10) Uani 1 1 d . . .
H27 H 1.0972 0.2475 0.4969 0.052 Uiso 1 1 calc R . .
C28 C 0.9582(4) 0.2093(3) 0.52531(19) 0.0477(11) Uani 1 1 d . . .
H28 H 0.9856 0.1780 0.5568 0.057 Uiso 1 1 calc R . .
C29 C 0.8505(3) 0.2149(3) 0.51405(19) 0.0461(11) Uani 1 1 d . . .
H29 H 0.8059 0.1877 0.5382 0.055 Uiso 1 1 calc R . .
C30 C 0.8091(4) 0.2611(3) 0.46668(18) 0.0430(10) Uani 1 1 d . . .
H30 H 0.7370 0.2646 0.4591 0.052 Uiso 1 1 calc R . .
C31 C 0.6228(4) 0.3086(3) 0.19601(17) 0.0430(10) Uani 1 1 d . . .
H31B H 0.6410 0.3469 0.1653 0.065 Uiso 1 1 calc R . .
H31C H 0.5488 0.2938 0.1922 0.065 Uiso 1 1 calc R . .
H31A H 0.6598 0.2506 0.1964 0.065 Uiso 1 1 calc R . .
C32 C 0.5786(3) 0.3775(3) 0.28232(17) 0.0355(9) Uani 1 1 d . . .
C33 C 0.5341(4) 0.4451(3) 0.36833(19) 0.0457(10) Uani 1 1 d . . .
H33A H 0.4941 0.5011 0.3630 0.069 Uiso 1 1 calc R . .
H33B H 0.5748 0.4490 0.4037 0.069 Uiso 1 1 calc R . .
H33C H 0.4875 0.3896 0.3671 0.069 Uiso 1 1 calc R . .
C34 C 0.4731(3) 0.3305(3) 0.27177(18) 0.0388(9) Uani 1 1 d . . .
C35 C 0.4539(4) 0.2350(3) 0.2834(2) 0.0489(11) Uani 1 1 d . . .
H35 H 0.5074 0.1993 0.3001 0.059 Uiso 1 1 calc R . .
C36 C 0.3548(4) 0.1925(3) 0.27013(18) 0.0483(11) Uani 1 1 d . . .
H36 H 0.3419 0.1285 0.2780 0.058 Uiso 1 1 calc R . .
C37 C 0.2759(4) 0.2453(3) 0.2454(2) 0.0512(12) Uani 1 1 d . . .
H37 H 0.2098 0.2165 0.2364 0.061 Uiso 1 1 calc R . .
C38 C 0.2933(4) 0.3401(4) 0.2337(2) 0.0537(12) Uani 1 1 d . . .
H38 H 0.2392 0.3752 0.2171 0.064 Uiso 1 1 calc R . .
C39 C 0.3923(4) 0.3835(3) 0.2469(2) 0.0491(11) Uani 1 1 d . . .
H39 H 0.4045 0.4477 0.2392 0.059 Uiso 1 1 calc R . .
C40 C 0.8386(3) 0.5068(3) 0.15770(16) 0.0393(9) Uani 1 1 d . . .
H40A H 0.8075 0.4586 0.1322 0.059 Uiso 1 1 calc R . .
H40B H 0.9094 0.4916 0.1695 0.059 Uiso 1 1 calc R . .
H40C H 0.8383 0.5676 0.1397 0.059 Uiso 1 1 calc R . .
C41 C 0.7197(3) 0.5855(3) 0.21138(18) 0.0411(10) Uani 1 1 d . . .
C42 C 0.5974(4) 0.6638(4) 0.2653(2) 0.0526(12) Uani 1 1 d . . .
H42A H 0.6287 0.7267 0.2721 0.079 Uiso 1 1 calc R . .
H42B H 0.5585 0.6455 0.2957 0.079 Uiso 1 1 calc R . .
H42C H 0.5511 0.6637 0.2318 0.079 Uiso 1 1 calc R . .
C43 C 0.6998(4) 0.6555(3) 0.16636(17) 0.0414(10) Uani 1 1 d . . .
C44 C 0.6344(3) 0.6311(3) 0.11779(18) 0.0470(11) Uani 1 1 d . . .
H44 H 0.6030 0.5702 0.1136 0.056 Uiso 1 1 calc R . .
C45 C 0.6170(4) 0.6980(4) 0.0762(2) 0.0525(12) Uani 1 1 d . . .
H45 H 0.5736 0.6821 0.0443 0.063 Uiso 1 1 calc R . .
C46 C 0.6646(4) 0.7887(3) 0.08269(19) 0.0471(11) Uani 1 1 d . . .
H46 H 0.6531 0.8336 0.0549 0.057 Uiso 1 1 calc R . .
C47 C 0.7292(4) 0.8127(3) 0.13040(19) 0.0450(11) Uani 1 1 d . . .
H47 H 0.7608 0.8735 0.1345 0.054 Uiso 1 1 calc R . .
C48 C 0.7467(3) 0.7464(3) 0.17191(18) 0.0420(10) Uani 1 1 d . . .
H48 H 0.7902 0.7629 0.2037 0.050 Uiso 1 1 calc R . .
C49 C 0.6457(4) 0.6743(3) 0.41517(18) 0.0444(10) Uani 1 1 d . . .
C50 C 0.4791(3) 0.6691(3) 0.47320(17) 0.0366(9) Uani 1 1 d . . .
C51 C 0.5149(3) 0.8090(3) 0.39960(17) 0.0391(9) Uani 1 1 d . . .
C52 C 0.7559(3) 0.8887(3) 0.41471(18) 0.0386(9) Uani 1 1 d . . .
H52 H 0.7400 0.8694 0.3780 0.046 Uiso 1 1 calc R . .
C53 C 0.8311(3) 0.9562(3) 0.43221(18) 0.0428(10) Uani 1 1 d . . .
H53 H 0.8754 0.9907 0.4107 0.051 Uiso 1 1 calc R . .
C54 C 0.8274(3) 0.9623(3) 0.48876(16) 0.0325(8) Uani 1 1 d . . .
H54 H 0.8693 1.0029 0.5129 0.039 Uiso 1 1 calc R . .
C55 C 0.4389(3) 0.8726(3) 0.51947(17) 0.0342(8) Uani 1 1 d . . .
H55 H 0.3811 0.8542 0.4951 0.041 Uiso 1 1 calc R . .
C56 C 0.4339(3) 0.9275(3) 0.56731(18) 0.0414(10) Uani 1 1 d . . .
H56 H 0.3744 0.9504 0.5808 0.050 Uiso 1 1 calc R . .
C57 C 0.5355(3) 0.9402(3) 0.59012(17) 0.0377(9) Uani 1 1 d . . .
H57 H 0.5581 0.9735 0.6227 0.045 Uiso 1 1 calc R . .
C58 C 0.6795(3) 0.6196(3) 0.54937(18) 0.0394(9) Uani 1 1 d . . .
H58 H 0.6535 0.5646 0.5303 0.047 Uiso 1 1 calc R . .
C59 C 0.7301(3) 0.6221(3) 0.60140(18) 0.0404(9) Uani 1 1 d . . .
H59 H 0.7444 0.5700 0.6240 0.049 Uiso 1 1 calc R . .
C60 C 0.7558(3) 0.7149(3) 0.61387(17) 0.0387(9) Uani 1 1 d . . .
H60 H 0.7902 0.7382 0.6471 0.046 Uiso 1 1 calc R . .
C61 C 1.2867(3) 0.1152(3) 0.07596(17) 0.0409(10) Uani 1 1 d . . .
C62 C 1.3030(4) 0.0331(3) 0.04795(18) 0.0457(10) Uani 1 1 d . . .
H62 H 1.2459 0.0028 0.0275 0.055 Uiso 1 1 calc R . .
C63 C 1.3994(4) -0.0075(3) 0.04830(18) 0.0478(11) Uani 1 1 d . . .
H63 H 1.4055 -0.0640 0.0289 0.057 Uiso 1 1 calc R . .
C64 C 1.4843(3) 0.0351(3) 0.07683(19) 0.0451(11) Uani 1 1 d . . .
H64 H 1.5496 0.0088 0.0771 0.054 Uiso 1 1 calc R . .
C65 C 1.4728(4) 0.1165(3) 0.10506(18) 0.0455(11) Uani 1 1 d . . .
H65 H 1.5309 0.1462 0.1250 0.055 Uiso 1 1 calc R . .
C66 C 1.3750(3) 0.1573(3) 0.10492(18) 0.0453(11) Uani 1 1 d . . .
H66 H 1.3695 0.2135 0.1247 0.054 Uiso 1 1 calc R . .
C67 C 0.7881(3) 0.9421(3) 0.60565(16) 0.0371(9) Uani 1 1 d . . .
C68 C 0.7652(3) 1.0369(3) 0.61701(15) 0.0350(9) Uani 1 1 d . . .
H68 H 0.7011 1.0604 0.6036 0.042 Uiso 1 1 calc R . .
C69 C 0.8390(3) 1.0956(3) 0.64849(17) 0.0409(9) Uani 1 1 d . . .
H69 H 0.8221 1.1576 0.6564 0.049 Uiso 1 1 calc R . .
C70 C 0.9359(3) 1.0654(3) 0.66830(17) 0.0422(10) Uani 1 1 d . . .
H70 H 0.9836 1.1065 0.6890 0.051 Uiso 1 1 calc R . .
C71 C 0.9609(4) 0.9747(3) 0.65720(17) 0.0428(10) Uani 1 1 d . . .
H71 H 1.0261 0.9531 0.6703 0.051 Uiso 1 1 calc R . .
C72 C 0.8892(3) 0.9147(3) 0.62645(17) 0.0401(9) Uani 1 1 d . . .
H72 H 0.9083 0.8531 0.6190 0.048 Uiso 1 1 calc R . .
Fe1 Fe 0.94602(5) 0.20835(4) 0.10503(2) 0.03514(14) Uani 1 1 d . . .
Fe2 Fe 0.59239(4) 0.76065(4) 0.46403(2) 0.03031(13) Uani 1 1 d . . .
N1 N 1.0728(3) 0.2913(3) 0.10733(14) 0.0394(8) Uani 1 1 d . . .
N2 N 1.1650(3) 0.2614(3) 0.09242(15) 0.0432(8) Uani 1 1 d . . .
N3 N 0.9877(3) 0.1544(3) 0.03523(15) 0.0414(8) Uani 1 1 d . . .
N4 N 1.0890(3) 0.1316(2) 0.03024(14) 0.0386(8) Uani 1 1 d . . .
N5 N 1.0315(3) 0.1160(2) 0.14631(14) 0.0366(7) Uani 1 1 d . . .
N6 N 1.1281(3) 0.1002(2) 0.13085(11) 0.0323(7) Uani 1 1 d . . .
N7 N 0.7566(3) 0.0702(2) 0.10058(14) 0.0370(8) Uani 1 1 d . . .
N8 N 0.8163(3) 0.3534(2) 0.03692(14) 0.0380(8) Uani 1 1 d . . .
N9 N 0.8655(3) 0.3057(2) 0.20416(14) 0.0352(7) Uani 1 1 d . . .
N10 N 0.9458(3) 0.4680(2) 0.28615(13) 0.0320(7) Uani 1 1 d . . .
N11 N 0.8791(3) 0.5980(2) 0.32416(13) 0.0359(7) Uani 1 1 d . . .
N12 N 0.8234(3) 0.3206(3) 0.33121(15) 0.0418(8) Uani 1 1 d . . .
N13 N 0.8062(3) 0.4465(2) 0.39059(14) 0.0348(7) Uani 1 1 d . . .
N14 N 0.6518(2) 0.3615(2) 0.24791(13) 0.0313(7) Uani 1 1 d . . .
N15 N 0.6048(2) 0.4384(2) 0.32400(13) 0.0327(7) Uani 1 1 d . . .
N16 N 0.7788(3) 0.5106(2) 0.20564(14) 0.0378(8) Uani 1 1 d . . .
N17 N 0.6798(3) 0.5960(2) 0.25974(14) 0.0372(8) Uani 1 1 d . . .
N18 N 0.6804(3) 0.6233(2) 0.38394(14) 0.0391(8) Uani 1 1 d . . .
N19 N 0.4120(3) 0.6156(2) 0.47999(13) 0.0352(7) Uani 1 1 d . . .
N20 N 0.4717(3) 0.8365(2) 0.35930(14) 0.0377(8) Uani 1 1 d . . .
N21 N 0.7081(2) 0.8539(2) 0.45701(13) 0.0328(7) Uani 1 1 d . . .
N22 N 0.7537(2) 0.9004(2) 0.50274(13) 0.0319(7) Uani 1 1 d . . .
N23 N 0.5362(3) 0.8501(3) 0.51311(13) 0.0393(8) Uani 1 1 d . . .
N24 N 0.5970(2) 0.8956(2) 0.55668(12) 0.0291(6) Uani 1 1 d . . .
N25 N 0.6727(2) 0.7091(2) 0.52978(12) 0.0281(6) Uani 1 1 d . . .
N26 N 0.7229(2) 0.7677(2) 0.56994(13) 0.0329(7) Uani 1 1 d . . .
O1 O 0.7672(2) 0.9547(2) 0.27063(12) 0.0446(7) Uani 1 1 d . . .
H1D H 0.7942 0.9070 0.2567 0.053 Uiso 1 1 d R . .
H1B H 0.8056 0.9748 0.2992 0.053 Uiso 1 1 d R . .
O2 O 0.0589(3) 0.6489(2) 0.11090(12) 0.0487(8) Uani 1 1 d . . .
H2A H 0.1189 0.6695 0.1249 0.058 Uiso 1 1 d R . .
H2D H 0.0137 0.6879 0.1189 0.058 Uiso 1 1 d R . .
O3 O 0.3757(2) 0.9211(2) 0.25999(13) 0.0513(8) Uani 1 1 d . . .
H3B H 0.4176 0.8878 0.2802 0.062 Uiso 1 1 d R . .
H3C H 0.4103 0.9568 0.2394 0.062 Uiso 1 1 d R . .
O4 O 0.9480(2) 0.6286(2) 0.04475(12) 0.0451(7) Uani 1 1 d . . .
H4A H 0.8830 0.6253 0.0488 0.054 Uiso 1 1 d R . .
H4C H 0.9565 0.6322 0.0105 0.054 Uiso 1 1 d R . .
O5 O 0.3537(2) 0.7023(2) 0.13310(13) 0.0513(8) Uani 1 1 d . . .
H5A H 0.3105 0.6645 0.1141 0.062 Uiso 1 1 d R . .
H5B H 0.3519 0.6905 0.1674 0.062 Uiso 1 1 d R . .
O6 O 0.4724(2) 0.4205(2) 0.07235(13) 0.0485(8) Uani 1 1 d . . .
H6A H 0.4502 0.4727 0.0834 0.058 Uiso 1 1 d R . .
H6C H 0.5242 0.4042 0.0942 0.058 Uiso 1 1 d R . .
O7 O 0.6294(2) 0.4451(2) 0.01201(12) 0.0479(8) Uani 1 1 d . . .
H7D H 0.6920 0.4371 0.0255 0.057 Uiso 1 1 d R . .
H7B H 0.6175 0.5042 0.0121 0.057 Uiso 1 1 d R . .
O8 O 0.6270(3) -0.0181(2) 0.23337(13) 0.0528(8) Uani 1 1 d . . .
H8A H 0.6771 0.0203 0.2266 0.063 Uiso 1 1 d R . .
H8B H 0.5692 0.0088 0.2266 0.063 Uiso 1 1 d R . .
Ru1 Ru 0.80004(2) 0.41259(2) 0.266308(13) 0.02931(8) Uani 1 1 d . . .
Ru2 Ru 0.73942(2) 0.52015(2) 0.325912(12) 0.02937(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'
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'
B B 0.0013 0.0007 '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
N4 B1 N6 106.5(3) . . ?
N4 B1 N2 103.5(3) . . ?
N6 B1 N2 105.2(3) . . ?
N4 B1 C61 117.7(3) . . ?
N6 B1 C61 107.7(3) . . ?
N2 B1 C61 115.3(3) . . ?
N24 B2 N26 105.0(3) . . ?
N24 B2 N22 106.6(3) . . ?
N26 B2 N22 107.6(2) . . ?
N24 B2 C67 115.6(3) . . ?
N26 B2 C67 114.6(3) . . ?
N22 B2 C67 107.0(3) . . ?
N1 C1 C2 111.5(4) . . ?
N1 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
C3 C2 C1 103.2(4) . . ?
C3 C2 H2 128.4 . . ?
C1 C2 H2 128.4 . . ?
N2 C3 C2 110.1(4) . . ?
N2 C3 H3 124.9 . . ?
C2 C3 H3 124.9 . . ?
N3 C4 C5 111.7(4) . . ?
N3 C4 H4 124.2 . . ?
C5 C4 H4 124.2 . . ?
C6 C5 C4 102.8(4) . . ?
C6 C5 H5 128.6 . . ?
C4 C5 H5 128.6 . . ?
N4 C6 C5 111.0(4) . . ?
N4 C6 H6 124.5 . . ?
C5 C6 H6 124.5 . . ?
N5 C7 C8 109.9(4) . . ?
N5 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
C7 C8 C9 106.2(4) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
N6 C9 C8 107.4(4) . . ?
N6 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
N7 C10 Fe1 176.7(4) . . ?
N8 C11 Fe1 177.3(4) . . ?
N9 C12 Fe1 172.9(4) . . ?
N10 C13 H13A 109.5 . . ?
N10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N10 C14 N11 117.9(4) . . ?
N10 C14 C16 121.9(4) . . ?
N11 C14 C16 120.2(4) . . ?
N11 C15 H15A 109.5 . . ?
N11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.5(4) . . ?
C17 C16 C14 120.5(4) . . ?
C21 C16 C14 118.2(4) . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.4(5) . . ?
C16 C21 H21 120.3 . . ?
C20 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 . . ?
N12 C23 N13 119.9(4) . . ?
N12 C23 C25 122.7(4) . . ?
N13 C23 C25 117.5(4) . . ?
N13 C24 H24A 109.5 . . ?
N13 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N13 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.2(4) . . ?
C30 C25 C23 120.2(4) . . ?
C26 C25 C23 119.5(4) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.5(4) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N14 C31 H31B 109.5 . . ?
N14 C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N14 C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
N15 C32 N14 117.1(4) . . ?
N15 C32 C34 123.1(4) . . ?
N14 C32 C34 119.8(4) . . ?
N15 C33 H33A 109.5 . . ?
N15 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N15 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 119.6(4) . . ?
C35 C34 C32 122.0(4) . . ?
C39 C34 C32 118.3(4) . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.0(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 119.7(5) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 119.8(4) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
N16 C40 H40A 109.5 . . ?
N16 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N16 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N17 C41 N16 117.4(4) . . ?
N17 C41 C43 120.7(4) . . ?
N16 C41 C43 121.9(4) . . ?
N17 C42 H42A 109.5 . . ?
N17 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N17 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 119.3(4) . . ?
C48 C43 C41 119.5(4) . . ?
C44 C43 C41 121.2(4) . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 119.7(5) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.4(4) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
N18 C49 Fe2 177.7(4) . . ?
N19 C50 Fe2 178.3(4) . . ?
N20 C51 Fe2 176.8(4) . . ?
N21 C52 C53 111.0(4) . . ?
N21 C52 H52 124.5 . . ?
C53 C52 H52 124.5 . . ?
C52 C53 C54 104.9(4) . . ?
C52 C53 H53 127.5 . . ?
C54 C53 H53 127.5 . . ?
N22 C54 C53 108.1(4) . . ?
N22 C54 H54 125.9 . . ?
C53 C54 H54 125.9 . . ?
N23 C55 C56 111.7(4) . . ?
N23 C55 H55 124.2 . . ?
C56 C55 H55 124.2 . . ?
C57 C56 C55 105.3(4) . . ?
C57 C56 H56 127.3 . . ?
C55 C56 H56 127.3 . . ?
N24 C57 C56 107.6(4) . . ?
N24 C57 H57 126.2 . . ?
C56 C57 H57 126.2 . . ?
N25 C58 C59 109.6(4) . . ?
N25 C58 H58 125.2 . . ?
C59 C58 H58 125.2 . . ?
C60 C59 C58 106.9(4) . . ?
C60 C59 H59 126.5 . . ?
C58 C59 H59 126.5 . . ?
N26 C60 C59 108.1(4) . . ?
N26 C60 H60 125.9 . . ?
C59 C60 H60 125.9 . . ?
C62 C61 C66 115.1(4) . . ?
C62 C61 B1 121.3(4) . . ?
C66 C61 B1 123.2(3) . . ?
C61 C62 C63 123.9(4) . . ?
C61 C62 H62 118.1 . . ?
C63 C62 H62 118.1 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 118.8(4) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C64 C65 C66 121.3(4) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C65 121.1(4) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C68 C67 C72 115.5(4) . . ?
C68 C67 B2 121.8(3) . . ?
C72 C67 B2 121.3(3) . . ?
C69 C68 C67 119.7(4) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C68 122.7(4) . . ?
C70 C69 H69 118.7 . . ?
C68 C69 H69 118.7 . . ?
C71 C70 C69 119.0(4) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C70 C71 C72 119.8(4) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C67 123.4(4) . . ?
C71 C72 H72 118.3 . . ?
C67 C72 H72 118.3 . . ?
C10 Fe1 C12 87.23(18) . . ?
C10 Fe1 C11 89.74(19) . . ?
C12 Fe1 C11 85.95(17) . . ?
C10 Fe1 N5 91.46(17) . . ?
C12 Fe1 N5 94.80(16) . . ?
C11 Fe1 N5 178.62(17) . . ?
C10 Fe1 N1 178.05(17) . . ?
C12 Fe1 N1 94.02(16) . . ?
C11 Fe1 N1 91.83(17) . . ?
N5 Fe1 N1 86.96(15) . . ?
C10 Fe1 N3 91.75(17) . . ?
C12 Fe1 N3 176.01(16) . . ?
C11 Fe1 N3 90.19(15) . . ?
N5 Fe1 N3 89.08(14) . . ?
N1 Fe1 N3 87.10(15) . . ?
C49 Fe2 C51 85.88(18) . . ?
C49 Fe2 C50 88.88(19) . . ?
C51 Fe2 C50 89.89(18) . . ?
C49 Fe2 N23 179.02(18) . . ?
C51 Fe2 N23 93.14(16) . . ?
C50 Fe2 N23 91.07(16) . . ?
C49 Fe2 N21 92.15(18) . . ?
C51 Fe2 N21 91.44(17) . . ?
C50 Fe2 N21 178.38(16) . . ?
N23 Fe2 N21 87.92(14) . . ?
C49 Fe2 N25 93.28(16) . . ?
C51 Fe2 N25 179.14(14) . . ?
C50 Fe2 N25 89.90(15) . . ?
N23 Fe2 N25 87.70(13) . . ?
N21 Fe2 N25 88.78(13) . . ?
N2 N1 C1 104.6(3) . . ?
N2 N1 Fe1 123.0(3) . . ?
C1 N1 Fe1 130.8(2) . . ?
C3 N2 N1 110.5(4) . . ?
C3 N2 B1 132.1(3) . . ?
N1 N2 B1 117.0(3) . . ?
C4 N3 N4 106.7(3) . . ?
C4 N3 Fe1 131.8(3) . . ?
N4 N3 Fe1 121.3(3) . . ?
C6 N4 N3 107.7(3) . . ?
C6 N4 B1 133.5(3) . . ?
N3 N4 B1 118.4(3) . . ?
C7 N5 N6 107.8(3) . . ?
C7 N5 Fe1 133.4(3) . . ?
N6 N5 Fe1 118.7(2) . . ?
C9 N6 N5 108.6(3) . . ?
C9 N6 B1 128.8(3) . . ?
N5 N6 B1 122.4(3) . . ?
C12 N9 Ru1 170.3(3) . . ?
C14 N10 C13 118.6(4) . . ?
C14 N10 Ru1 120.9(3) . . ?
C13 N10 Ru1 120.5(3) . . ?
C14 N11 C15 120.4(4) . . ?
C14 N11 Ru2 118.7(3) . . ?
C15 N11 Ru2 120.8(3) . . ?
C23 N12 C22 119.7(3) . . ?
C23 N12 Ru1 118.0(3) . . ?
C22 N12 Ru1 122.2(3) . . ?
C23 N13 C24 119.4(3) . . ?
C23 N13 Ru2 118.7(3) . . ?
C24 N13 Ru2 121.7(2) . . ?
C32 N14 C31 119.7(3) . . ?
C32 N14 Ru1 120.3(3) . . ?
C31 N14 Ru1 120.0(3) . . ?
C32 N15 C33 118.7(3) . . ?
C32 N15 Ru2 120.1(3) . . ?
C33 N15 Ru2 121.2(3) . . ?
C41 N16 C40 118.4(3) . . ?
C41 N16 Ru1 121.3(3) . . ?
C40 N16 Ru1 119.8(3) . . ?
C41 N17 C42 120.3(3) . . ?
C41 N17 Ru2 118.6(3) . . ?
C42 N17 Ru2 121.0(3) . . ?
C49 N18 Ru2 176.7(4) . . ?
C52 N21 N22 106.0(3) . . ?
C52 N21 Fe2 134.5(3) . . ?
N22 N21 Fe2 119.5(2) . . ?
C54 N22 N21 109.9(3) . . ?
C54 N22 B2 130.1(3) . . ?
N21 N22 B2 120.0(3) . . ?
C55 N23 N24 104.9(3) . . ?
C55 N23 Fe2 131.9(3) . . ?
N24 N23 Fe2 122.6(3) . . ?
C57 N24 N23 110.4(3) . . ?
C57 N24 B2 133.3(3) . . ?
N23 N24 B2 115.9(2) . . ?
C58 N25 N26 106.2(3) . . ?
C58 N25 Fe2 131.6(3) . . ?
N26 N25 Fe2 121.5(2) . . ?
C60 N26 N25 109.1(3) . . ?
C60 N26 B2 132.9(3) . . ?
N25 N26 B2 117.1(3) . . ?
H1D O1 H1B 109.8 . . ?
H2A O2 H2D 108.6 . . ?
H3B O3 H3C 109.5 . . ?
H4A O4 H4C 109.5 . . ?
H5A O5 H5B 109.5 . . ?
H6A O6 H6C 109.7 . . ?
H7D O7 H7B 109.5 . . ?
H8A O8 H8B 109.5 . . ?
N10 Ru1 N14 177.76(12) . . ?
N10 Ru1 N16 89.62(13) . . ?
N14 Ru1 N16 89.84(13) . . ?
N10 Ru1 N12 88.47(13) . . ?
N14 Ru1 N12 91.95(14) . . ?
N16 Ru1 N12 176.32(15) . . ?
N10 Ru1 Ru2 89.01(9) . . ?
N14 Ru1 Ru2 88.80(9) . . ?
N16 Ru1 Ru2 88.07(10) . . ?
N12 Ru1 Ru2 88.75(10) . . ?
N10 Ru1 N9 89.76(12) . . ?
N14 Ru1 N9 92.41(12) . . ?
N16 Ru1 N9 90.78(13) . . ?
N12 Ru1 N9 92.35(13) . . ?
Ru2 Ru1 N9 178.33(9) . . ?
N13 Ru2 N15 91.83(13) . . ?
N13 Ru2 N17 177.07(14) . . ?
N15 Ru2 N17 90.81(14) . . ?
N13 Ru2 N11 88.55(13) . . ?
N15 Ru2 N11 176.54(12) . . ?
N17 Ru2 N11 88.75(14) . . ?
N13 Ru2 N18 90.46(13) . . ?
N15 Ru2 N18 91.32(13) . . ?
N17 Ru2 N18 90.78(13) . . ?
N11 Ru2 N18 92.11(13) . . ?
N13 Ru2 Ru1 89.26(9) . . ?
N15 Ru2 Ru1 88.39(9) . . ?
N17 Ru2 Ru1 89.52(10) . . ?
N11 Ru2 Ru1 88.18(9) . . ?
N18 Ru2 Ru1 179.59(10) . . ?
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 N4 1.552(5) . ?
B1 N6 1.554(5) . ?
B1 N2 1.586(5) . ?
B1 C61 1.592(4) . ?
B2 N24 1.552(5) . ?
B2 N26 1.559(4) . ?
B2 N22 1.569(4) . ?
B2 C67 1.607(5) . ?
C1 N1 1.354(4) . ?
C1 C2 1.386(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.322(5) . ?
C3 H3 0.9300 . ?
C4 N3 1.324(5) . ?
C4 C5 1.396(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(6) . ?
C5 H5 0.9300 . ?
C6 N4 1.345(5) . ?
C6 H6 0.9300 . ?
C7 N5 1.313(5) . ?
C7 C8 1.366(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(6) . ?
C8 H8 0.9300 . ?
C9 N6 1.350(5) . ?
C9 H9 0.9300 . ?
C10 N7 1.135(5) . ?
C10 Fe1 1.902(4) . ?
C11 N8 1.158(5) . ?
C11 Fe1 1.915(4) . ?
C12 N9 1.147(5) . ?
C12 Fe1 1.905(4) . ?
C13 N10 1.495(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N10 1.324(5) . ?
C14 N11 1.334(5) . ?
C14 C16 1.475(6) . ?
C15 N11 1.452(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.389(6) . ?
C16 C21 1.391(6) . ?
C17 C18 1.395(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N12 1.439(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N12 1.317(6) . ?
C23 N13 1.345(5) . ?
C23 C25 1.492(5) . ?
C24 N13 1.470(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.389(6) . ?
C25 C26 1.390(6) . ?
C26 C27 1.383(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 N14 1.465(5) . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 H31A 0.9600 . ?
C32 N15 1.329(5) . ?
C32 N14 1.340(5) . ?
C32 C34 1.480(6) . ?
C33 N15 1.477(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.387(6) . ?
C34 C39 1.395(6) . ?
C35 C36 1.390(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.374(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.374(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 N16 1.455(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N17 1.334(6) . ?
C41 N16 1.337(5) . ?
C41 C43 1.483(6) . ?
C42 N17 1.470(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.387(6) . ?
C43 C44 1.410(6) . ?
C44 C45 1.388(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.388(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 N18 1.171(5) . ?
C49 Fe2 1.885(4) . ?
C50 N19 1.143(5) . ?
C50 Fe2 1.928(4) . ?
C51 N20 1.153(5) . ?
C51 Fe2 1.913(4) . ?
C52 N21 1.329(5) . ?
C52 C53 1.359(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.379(6) . ?
C53 H53 0.9300 . ?
C54 N22 1.326(5) . ?
C54 H54 0.9300 . ?
C55 N23 1.325(5) . ?
C55 C56 1.397(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.371(6) . ?
C56 H56 0.9300 . ?
C57 N24 1.355(5) . ?
C57 H57 0.9300 . ?
C58 N25 1.349(5) . ?
C58 C59 1.362(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.355(6) . ?
C59 H59 0.9300 . ?
C60 N26 1.345(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.368(6) . ?
C61 C66 1.382(6) . ?
C62 C63 1.384(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.348(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.350(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.402(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.406(6) . ?
C67 C72 1.418(6) . ?
C68 C69 1.395(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.375(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.358(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.380(6) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
Fe1 N5 1.952(3) . ?
Fe1 N1 1.956(4) . ?
Fe1 N3 1.980(3) . ?
Fe2 N23 1.934(3) . ?
Fe2 N21 1.957(3) . ?
Fe2 N25 1.972(3) . ?
N1 N2 1.353(5) . ?
N3 N4 1.369(5) . ?
N5 N6 1.357(4) . ?
N9 Ru1 2.357(3) . ?
N10 Ru1 2.009(3) . ?
N11 Ru2 2.063(4) . ?
N12 Ru1 2.048(3) . ?
N13 Ru2 2.024(3) . ?
N14 Ru1 2.013(3) . ?
N15 Ru2 2.029(3) . ?
N16 Ru1 2.026(3) . ?
N17 Ru2 2.035(3) . ?
N18 Ru2 2.221(3) . ?
N21 N22 1.354(4) . ?
N23 N24 1.388(4) . ?
N25 N26 1.365(4) . ?
O1 H1D 0.8500 . ?
O1 H1B 0.8499 . ?
O2 H2A 0.8501 . ?
O2 H2D 0.8500 . ?
O3 H3B 0.8501 . ?
O3 H3C 0.8501 . ?
O4 H4A 0.8500 . ?
O4 H4C 0.8499 . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8501 . ?
O6 H6A 0.8500 . ?
O6 H6C 0.8501 . ?
O7 H7D 0.8500 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8500 . ?
Ru1 Ru2 2.2954(4) . ?
