#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:09:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179679 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000131.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_7000131
loop_
_publ_author_name
'Kuo, Ching-Kuo'
'Chang, Jung-Che'
'Yeh, Chen-Yu'
'Lee, Gene-Hsiang'
'Wang, Chih-Chieh'
'Peng, Shie-Ming'
_publ_section_title
;
 Synthesis, structures, magnetism and electrochemical properties of
 triruthenium-acetylide complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3696
_journal_page_last               3701
_journal_paper_doi               10.1039/b506267e
_journal_year                    2005
_chemical_formula_sum            'C70 H70 B Cl8 F4 N12 Ru3'
_chemical_formula_weight         1753.00
_chemical_name_common            (Ru3(CCPhC5H11)2)(BF4)
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.6843(5)
_cell_length_b                   25.8795(5)
_cell_length_c                   23.3208(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      1.00
_cell_volume                     14294.2(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29798
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0885P)²+19.2377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                6294
_reflns_number_total             7484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506267e.txt
_cod_data_source_block           ic11436
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Fdd2
_cod_database_code               7000131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 -0.092788(15) -0.467616(14) 0.770653(15) 0.03505(12) Uani 1 1 d . . .
Ru2 Ru 0.0000 -0.5000 0.77043(3) 0.03286(13) Uani 1 2 d S . .
N1 N -0.11777(18) -0.54156(17) 0.73993(19) 0.0371(9) Uani 1 1 d . . .
N2 N -0.02974(16) -0.57382(14) 0.7679(2) 0.0348(8) Uani 1 1 d . . .
N3 N 0.05810(18) -0.60214(16) 0.79895(18) 0.0365(9) Uani 1 1 d . . .
N4 N -0.09852(19) -0.49269(17) 0.85608(19) 0.0381(10) Uani 1 1 d . . .
N5 N 0.0000 -0.5000 0.8578(3) 0.0383(15) Uani 1 2 d S . .
N6 N -0.07697(19) -0.44391(17) 0.68594(18) 0.0370(10) Uani 1 1 d . . .
N7 N 0.0000 -0.5000 0.6844(3) 0.0327(13) Uani 1 2 d S . .
C1 C -0.1688(2) -0.5484(2) 0.7140(2) 0.0418(12) Uani 1 1 d . . .
H1A H -0.1955 -0.5210 0.7152 0.050 Uiso 1 1 calc R . .
C2 C -0.1832(3) -0.5926(3) 0.6865(3) 0.0523(15) Uani 1 1 d . . .
H2A H -0.2196 -0.5962 0.6701 0.063 Uiso 1 1 calc R . .
C3 C -0.1443(3) -0.6326(3) 0.6824(3) 0.0499(15) Uani 1 1 d . . .
H3A H -0.1530 -0.6631 0.6617 0.060 Uiso 1 1 calc R . .
C4 C -0.0931(2) -0.6269(2) 0.7091(2) 0.0455(13) Uani 1 1 d . . .
H4A H -0.0657 -0.6536 0.7068 0.055 Uiso 1 1 calc R . .
C5 C -0.0812(2) -0.5815(2) 0.7398(2) 0.0369(11) Uani 1 1 d . . .
C6 C 0.0014(2) -0.6144(2) 0.7909(2) 0.0407(12) Uani 1 1 d . . .
C7 C -0.0198(2) -0.6607(2) 0.8095(3) 0.0468(13) Uani 1 1 d . . .
H7A H -0.0584 -0.6685 0.8032 0.056 Uiso 1 1 calc R . .
C8 C 0.0144(3) -0.6964(2) 0.8375(3) 0.0519(15) Uani 1 1 d . . .
H8A H -0.0005 -0.7287 0.8497 0.062 Uiso 1 1 calc R . .
C9 C 0.0688(3) -0.6844(2) 0.8469(3) 0.0507(14) Uani 1 1 d . . .
H9A H 0.0926 -0.7080 0.8665 0.061 Uiso 1 1 calc R . .
C10 C 0.0902(2) -0.6379(2) 0.8282(2) 0.0432(13) Uani 1 1 d . . .
H10A H 0.1287 -0.6302 0.8357 0.052 Uiso 1 1 calc R . .
C11 C -0.1493(2) -0.4995(2) 0.8817(2) 0.0426(12) Uani 1 1 d . . .
H11A H -0.1824 -0.4910 0.8608 0.051 Uiso 1 1 calc R . .
C12 C -0.1553(3) -0.5182(3) 0.9364(3) 0.0505(14) Uani 1 1 d . . .
H12A H -0.1916 -0.5214 0.9534 0.061 Uiso 1 1 calc R . .
C13 C -0.1072(3) -0.5322(3) 0.9662(3) 0.0537(15) Uani 1 1 d . . .
H13A H -0.1102 -0.5455 1.0041 0.064 Uiso 1 1 calc R . .
C14 C -0.0564(3) -0.5271(2) 0.9414(3) 0.0500(14) Uani 1 1 d . . .
H14A H -0.0236 -0.5380 0.9616 0.060 Uiso 1 1 calc R . .
C15 C -0.0506(2) -0.5058(2) 0.8859(2) 0.0374(11) Uani 1 1 d . . .
C16 C -0.1073(3) -0.4051(2) 0.6615(3) 0.0484(14) Uani 1 1 d . . .
H16A H -0.1388 -0.3916 0.6818 0.058 Uiso 1 1 calc R . .
C17 C -0.0943(3) -0.3845(2) 0.6086(3) 0.0525(16) Uani 1 1 d . . .
H17A H -0.1164 -0.3572 0.5932 0.063 Uiso 1 1 calc R . .
C18 C -0.0492(3) -0.4037(3) 0.5783(3) 0.0538(15) Uani 1 1 d . . .
H18A H -0.0397 -0.3898 0.5418 0.065 Uiso 1 1 calc R . .
C19 C -0.0180(3) -0.4431(2) 0.6012(2) 0.0476(13) Uani 1 1 d . . .
H19A H 0.0132 -0.4567 0.5806 0.057 Uiso 1 1 calc R . .
C20 C -0.0319(2) -0.4638(2) 0.6557(2) 0.0399(12) Uani 1 1 d . . .
C21 C -0.1719(2) -0.43864(19) 0.7710(3) 0.0407(10) Uani 1 1 d . . .
C22 C -0.2194(2) -0.4222(2) 0.7709(3) 0.0538(13) Uani 1 1 d . . .
C23 C -0.2760(2) -0.4044(3) 0.7741(4) 0.0659(18) Uani 1 1 d . . .
C24 C -0.3012(2) -0.3782(2) 0.7289(3) 0.0482(14) Uani 1 1 d . C .
H24A H -0.2795 -0.3716 0.6955 0.058 Uiso 0.50 1 calc PR A 1
H24B H -0.2795 -0.3714 0.6955 0.058 Uiso 0.50 1 d PR A 2
C25 C -0.3564(3) -0.3614(3) 0.7306(3) 0.0643(19) Uani 1 1 d . . .
H25A H -0.3691 -0.3363 0.7039 0.077 Uiso 0.50 1 calc PR B 1
H25B H -0.3755 -0.3505 0.6969 0.077 Uiso 0.50 1 d PR B 2
C26 C -0.3942(9) -0.3813(7) 0.7721(11) 0.056(5) Uani 0.50 1 d P C 1
C27 C -0.3708(10) -0.4091(11) 0.8140(14) 0.093(9) Uani 0.50 1 d P C 1
H27A H -0.3952 -0.4208 0.8435 0.112 Uiso 0.50 1 calc PR C 1
C28 C -0.3146(11) -0.4225(9) 0.8186(14) 0.083(9) Uani 0.50 1 d P C 1
H28A H -0.3015 -0.4429 0.8497 0.100 Uiso 0.50 1 calc PR C 1
C29 C -0.4537(5) -0.3635(4) 0.7751(7) 0.052(3) Uiso 0.50 1 d PD C 1
H29A H -0.4587 -0.3317 0.7519 0.063 Uiso 0.50 1 calc PR C 1
H29B H -0.4642 -0.3558 0.8152 0.063 Uiso 0.50 1 calc PR C 1
C30 C -0.4905(9) -0.4071(7) 0.7513(8) 0.077(5) Uiso 0.50 1 d PD C 1
H30A H -0.5280 -0.4073 0.7700 0.093 Uiso 0.50 1 calc PR C 1
H30B H -0.4723 -0.4411 0.7576 0.093 Uiso 0.50 1 calc PR C 1
C31 C -0.4961(14) -0.3957(10) 0.6866(7) 0.143(10) Uiso 0.50 1 d PD C 1
H31A H -0.4672 -0.3690 0.6789 0.171 Uiso 0.50 1 calc PR C 1
H31B H -0.5329 -0.3780 0.6829 0.171 Uiso 0.50 1 calc PR C 1
C32 C -0.4933(16) -0.4318(10) 0.6338(12) 0.147(11) Uiso 0.50 1 d PD C 1
H32A H -0.5249 -0.4152 0.6130 0.177 Uiso 0.50 1 calc PR C 1
H32B H -0.4595 -0.4155 0.6168 0.177 Uiso 0.50 1 calc PR C 1
C33 C -0.4915(17) -0.4804(10) 0.5959(13) 0.158(12) Uiso 0.50 1 d PD . 1
H33A H -0.4786 -0.4735 0.5586 0.237 Uiso 0.50 1 d P D 1
H33B H -0.4715 -0.5083 0.6131 0.237 Uiso 0.50 1 d P E 1
H33C H -0.5320 -0.4925 0.5922 0.237 Uiso 0.50 1 d P F 1
C26' C -0.3864(10) -0.3614(8) 0.7850(11) 0.064(6) Uani 0.50 1 d P C 2
C27' C -0.3583(12) -0.3823(13) 0.8337(12) 0.106(11) Uani 0.50 1 d P C 2
H27B H -0.3783 -0.3875 0.8686 0.127 Uiso 0.50 1 calc PR C 2
C28' C -0.2998(12) -0.3957(12) 0.8297(14) 0.094(10) Uani 0.50 1 d P C 2
H28B H -0.2773 -0.3987 0.8632 0.113 Uiso 0.50 1 calc PR C 2
C29' C -0.4447(6) -0.3403(6) 0.7942(7) 0.064(4) Uiso 0.50 1 d PD C 2
H29C H -0.4545 -0.3153 0.7636 0.076 Uiso 0.50 1 calc PR C 2
H29D H -0.4473 -0.3226 0.8317 0.076 Uiso 0.50 1 calc PR C 2
C30' C -0.4847(9) -0.3866(7) 0.7925(10) 0.114(7) Uiso 0.50 1 d PD C 2
H30C H -0.5236 -0.3733 0.7976 0.137 Uiso 0.50 1 calc PR C 2
H30D H -0.4761 -0.4085 0.8261 0.137 Uiso 0.50 1 calc PR C 2
C31' C -0.4848(15) -0.4219(11) 0.7389(9) 0.132(12) Uiso 0.50 1 d PD C 2
H31C H -0.4632 -0.4518 0.7538 0.158 Uiso 0.50 1 calc PR C 2
H31D H -0.5246 -0.4337 0.7393 0.158 Uiso 0.50 1 calc PR C 2
C32' C -0.4718(11) -0.4267(10) 0.6746(9) 0.121(7) Uiso 0.50 1 d PD C 2
H32C H -0.4764 -0.3931 0.6548 0.145 Uiso 0.50 1 calc PR C 2
H32D H -0.4329 -0.4395 0.6683 0.145 Uiso 0.50 1 calc PR C 2
C33' C -0.5155(12) -0.4661(11) 0.6535(14) 0.144(10) Uiso 0.50 1 d PD . 2
H33D H -0.5048 -0.4713 0.6112 0.216 Uiso 0.50 1 d P G 2
H33E H -0.5000 -0.5000 0.6698 0.216 Uiso 1 2 d S H 2
H33F H -0.5492 -0.4614 0.6598 0.216 Uiso 0.50 1 d P I 2
B1 B -0.5000 -0.5000 0.9105(7) 0.072(3) Uani 1 2 d S . .
F1 F -0.5481(6) -0.4947(5) 0.8814(8) 0.053(3) Uani 0.50 1 d P . .
F2 F -0.4553(11) -0.5106(12) 0.8659(13) 0.150(13) Uani 0.50 1 d P . .
F3 F -0.4842(6) -0.4460(5) 0.9249(8) 0.110(4) Uani 0.50 1 d P . .
F4 F -0.4946(5) -0.5283(6) 0.9549(5) 0.092(4) Uani 0.50 1 d P . .
C34 C -0.6214(4) -0.5254(5) 0.9955(4) 0.099(3) Uani 1 1 d . . .
H34A H -0.6014 -0.5563 0.9808 0.119 Uiso 1 1 calc R . .
H34B H -0.5957 -0.4955 0.9916 0.119 Uiso 1 1 calc R . .
Cl1 Cl -0.68155(10) -0.51466(8) 0.95411(9) 0.0782(6) Uani 1 1 d . . .
Cl2 Cl -0.63723(10) -0.53457(11) 1.06772(11) 0.0939(7) Uani 1 1 d . . .
C35 C -0.6453(5) -0.4679(6) 0.7795(6) 0.133(4) Uani 1 1 d . . .
H35A H -0.6431 -0.5059 0.7834 0.160 Uiso 1 1 calc R . .
H35B H -0.6097 -0.4528 0.7943 0.160 Uiso 1 1 calc R . .
Cl3 Cl -0.70146(18) -0.44473(19) 0.81814(18) 0.1562(15) Uani 1 1 d . . .
Cl4 Cl -0.6544(2) -0.4508(2) 0.7061(2) 0.190(2) 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'
F F 0.0171 0.0103 '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'
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
C21 Ru1 N3 92.45(19) . 2_545 ?
C21 Ru1 N4 92.9(2) . . ?
N3 Ru1 N4 89.59(17) 2_545 . ?
C21 Ru1 N6 93.5(2) . . ?
N3 Ru1 N6 88.55(17) 2_545 . ?
N4 Ru1 N6 173.39(18) . . ?
C21 Ru1 N1 94.43(19) . . ?
N3 Ru1 N1 173.00(17) 2_545 . ?
N4 Ru1 N1 91.35(17) . . ?
N6 Ru1 N1 89.74(17) . . ?
C21 Ru1 Ru2 179.06(15) . . ?
N3 Ru1 Ru2 86.63(11) 2_545 . ?
N4 Ru1 Ru2 87.27(12) . . ?
N6 Ru1 Ru2 86.30(12) . . ?
N1 Ru1 Ru2 86.48(12) . . ?
N7 Ru2 N2 88.33(15) . 2_545 ?
N7 Ru2 N2 88.33(15) . . ?
N2 Ru2 N2 176.7(3) 2_545 . ?
N7 Ru2 N5 180.000(1) . . ?
N2 Ru2 N5 91.67(15) 2_545 . ?
N2 Ru2 N5 91.67(15) . . ?
N7 Ru2 Ru1 90.124(17) . . ?
N2 Ru2 Ru1 89.37(10) 2_545 . ?
N2 Ru2 Ru1 90.64(10) . . ?
N5 Ru2 Ru1 89.876(17) . . ?
N7 Ru2 Ru1 90.124(17) . 2_545 ?
N2 Ru2 Ru1 90.64(10) 2_545 2_545 ?
N2 Ru2 Ru1 89.37(10) . 2_545 ?
N5 Ru2 Ru1 89.876(17) . 2_545 ?
Ru1 Ru2 Ru1 179.75(3) . 2_545 ?
C5 N1 C1 118.0(5) . . ?
C5 N1 Ru1 120.8(3) . . ?
C1 N1 Ru1 120.9(4) . . ?
C6 N2 C5 122.4(4) . . ?
C6 N2 Ru2 120.9(3) . . ?
C5 N2 Ru2 116.6(3) . . ?
C10 N3 C6 116.4(5) . . ?
C10 N3 Ru1 121.3(4) . 2_545 ?
C6 N3 Ru1 122.2(3) . 2_545 ?
C11 N4 C15 118.6(5) . . ?
C11 N4 Ru1 121.1(4) . . ?
C15 N4 Ru1 120.2(3) . . ?
C15 N5 C15 123.1(6) 2_545 . ?
C15 N5 Ru2 118.4(3) 2_545 . ?
C15 N5 Ru2 118.4(3) . . ?
C16 N6 C20 118.1(5) . . ?
C16 N6 Ru1 121.0(4) . . ?
C20 N6 Ru1 120.6(3) . . ?
C20 N7 C20 121.9(6) . 2_545 ?
C20 N7 Ru2 119.1(3) . . ?
C20 N7 Ru2 119.1(3) 2_545 . ?
C2 C1 N1 122.9(5) . . ?
C1 C2 C3 119.7(6) . . ?
C4 C3 C2 118.4(6) . . ?
C3 C4 C5 119.9(6) . . ?
N1 C5 N2 116.8(4) . . ?
N1 C5 C4 120.9(5) . . ?
N2 C5 C4 122.1(5) . . ?
C7 C6 N2 126.1(5) . . ?
C7 C6 N3 120.7(5) . . ?
N2 C6 N3 113.0(5) . . ?
C6 C7 C8 121.2(6) . . ?
C9 C8 C7 118.6(6) . . ?
C8 C9 C10 120.3(5) . . ?
C9 C10 N3 122.7(5) . . ?
N4 C11 C12 123.3(5) . . ?
C11 C12 C13 118.3(6) . . ?
C14 C13 C12 119.8(6) . . ?
C13 C14 C15 121.3(6) . . ?
N4 C15 N5 116.9(5) . . ?
N4 C15 C14 118.7(5) . . ?
N5 C15 C14 124.3(5) . . ?
N6 C16 C17 122.8(6) . . ?
C18 C17 C16 119.7(6) . . ?
C19 C18 C17 119.2(6) . . ?
C18 C19 C20 120.4(6) . . ?
N7 C20 N6 115.5(5) . . ?
N7 C20 C19 124.4(5) . . ?
N6 C20 C19 119.8(5) . . ?
C22 C21 Ru1 178.9(6) . . ?
C21 C22 C23 176.4(8) . . ?
C24 C23 C22 121.6(7) . . ?
C24 C23 C28' 116.2(11) . . ?
C22 C23 C28' 118.1(13) . . ?
C24 C23 C28 115.3(12) . . ?
C22 C23 C28 121.6(11) . . ?
C28' C23 C28 33.0(16) . . ?
C25 C24 C23 122.7(6) . . ?
C24 C25 C26 120.3(9) . . ?
C24 C25 C26' 119.3(11) . . ?
C26 C25 C26' 25.2(8) . . ?
C27 C26 C25 115.7(17) . . ?
C27 C26 C29 122(2) . . ?
C25 C26 C29 121.3(16) . . ?
C26 C27 C28 126(2) . . ?
C27 C28 C23 118(2) . . ?
C26 C29 C30 107.0(13) . . ?
C29 C30 C31 105.2(15) . . ?
C30 C31 C32 131(2) . . ?
C33 C32 C31 162(3) . . ?
C33 C33 C32 139(3) 2_445 . ?
C27' C26' C25 117.9(18) . . ?
C27' C26' C29' 117.1(18) . . ?
C25 C26' C29' 125.1(19) . . ?
C26' C27' C28' 119(2) . . ?
C23 C28' C27' 119(2) . . ?
C26' C29' C30' 106.4(15) . . ?
C29' C30' C31' 119(2) . . ?
C32' C31' C30' 147(3) . . ?
C33' C32' C31' 103(2) . . ?
C32' C33' C33' 111(3) . 2_445 ?
F4 B1 F4 71.2(16) 2_445 . ?
F4 B1 F1 105.6(8) 2_445 . ?
F4 B1 F1 123.9(9) . . ?
F4 B1 F1 123.9(9) 2_445 2_445 ?
F4 B1 F1 105.6(8) . 2_445 ?
F1 B1 F1 118.9(18) . 2_445 ?
F4 B1 F3 45.6(7) 2_445 . ?
F4 B1 F3 109.2(15) . . ?
F1 B1 F3 103.5(7) . . ?
F1 B1 F3 89.8(9) 2_445 . ?
F4 B1 F3 109.2(15) 2_445 2_445 ?
F4 B1 F3 45.6(7) . 2_445 ?
F1 B1 F3 89.8(9) . 2_445 ?
F1 B1 F3 103.5(7) 2_445 2_445 ?
F3 B1 F3 153.7(19) . 2_445 ?
F4 B1 F2 112.7(13) 2_445 2_445 ?
F4 B1 F2 137.3(13) . 2_445 ?
F1 B1 F2 14.4(16) . 2_445 ?
F1 B1 F2 105.6(14) 2_445 2_445 ?
F3 B1 F2 99.3(13) . 2_445 ?
F3 B1 F2 98.7(14) 2_445 2_445 ?
F4 B1 F2 137.3(13) 2_445 . ?
F4 B1 F2 112.7(13) . . ?
F1 B1 F2 105.6(14) . . ?
F1 B1 F2 14.4(16) 2_445 . ?
F3 B1 F2 98.7(14) . . ?
F3 B1 F2 99.3(13) 2_445 . ?
F2 B1 F2 93(2) 2_445 . ?
F2 F1 B1 109(6) 2_445 . ?
F1 F2 B1 57(5) 2_445 . ?
F4 F3 B1 56.9(10) 2_445 . ?
F3 F4 B1 77.5(11) 2_445 . ?
F3 F4 F4 121.6(12) 2_445 2_445 ?
B1 F4 F4 54.4(8) . 2_445 ?
Cl2 C34 Cl1 112.4(6) . . ?
Cl3 C35 Cl4 109.0(8) . . ?
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 C21 2.019(5) . ?
Ru1 N3 2.090(4) 2_545 ?
Ru1 N4 2.100(4) . ?
Ru1 N6 2.102(4) . ?
Ru1 N1 2.127(4) . ?
Ru1 Ru2 2.3520(4) . ?
Ru2 N7 2.006(6) . ?
Ru2 N2 2.037(4) 2_545 ?
Ru2 N2 2.037(4) . ?
Ru2 N5 2.038(6) . ?
Ru2 Ru1 2.3520(4) 2_545 ?
N1 C5 1.348(7) . ?
N1 C1 1.364(7) . ?
N2 C6 1.392(7) . ?
N2 C5 1.398(7) . ?
N3 C10 1.379(7) . ?
N3 C6 1.392(7) . ?
N3 Ru1 2.090(4) 2_545 ?
N4 C11 1.354(7) . ?
N4 C15 1.373(7) . ?
N5 C15 1.374(6) 2_545 ?
N5 C15 1.374(6) . ?
N6 C16 1.359(7) . ?
N6 C20 1.378(7) . ?
N7 C20 1.377(6) . ?
N7 C20 1.377(6) 2_545 ?
C1 C2 1.353(9) . ?
C2 C3 1.387(10) . ?
C3 C4 1.372(9) . ?
C4 C5 1.405(8) . ?
C6 C7 1.368(8) . ?
C7 C8 1.391(9) . ?
C8 C9 1.345(9) . ?
C9 C10 1.376(9) . ?
C11 C12 1.372(9) . ?
C12 C13 1.381(9) . ?
C13 C14 1.343(9) . ?
C14 C15 1.415(8) . ?
C16 C17 1.379(9) . ?
C17 C18 1.375(10) . ?
C18 C19 1.368(9) . ?
C19 C20 1.418(8) . ?
C21 C22 1.202(7) . ?
C22 C23 1.420(8) . ?
C23 C24 1.387(10) . ?
C23 C28' 1.43(3) . ?
C23 C28 1.46(3) . ?
C24 C25 1.379(9) . ?
C25 C26 1.41(3) . ?
C25 C26' 1.45(2) . ?
C26 C27 1.33(4) . ?
C26 C29 1.48(2) . ?
C27 C28 1.38(4) . ?
C29 C30 1.531(10) . ?
C30 C31 1.544(10) . ?
C31 C32 1.546(10) . ?
C32 C33 1.537(10) . ?
C33 C33 1.09(5) 2_445 ?
C26' C27' 1.42(4) . ?
C26' C29' 1.50(3) . ?
C27' C28' 1.43(4) . ?
C29' C30' 1.527(10) . ?
C30' C31' 1.548(10) . ?
C31' C32' 1.536(10) . ?
C32' C33' 1.532(10) . ?
C33' C33' 1.90(6) 2_445 ?
B1 F4 1.275(16) 2_445 ?
B1 F4 1.275(16) . ?
B1 F1 1.332(17) . ?
B1 F1 1.332(17) 2_445 ?
B1 F3 1.486(13) . ?
B1 F3 1.486(13) 2_445 ?
B1 F2 1.51(3) 2_445 ?
B1 F2 1.51(3) . ?
F1 F2 0.40(4) 2_445 ?
F2 F1 0.40(4) 2_445 ?
F3 F4 1.089(17) 2_445 ?
F4 F3 1.089(17) 2_445 ?
F4 F4 1.48(3) 2_445 ?
C34 Cl2 1.742(10) . ?
C34 Cl1 1.743(10) . ?
C35 Cl3 1.714(14) . ?
C35 Cl4 1.780(16) . ?
