#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/46/2014667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014667
loop_
_publ_author_name
'Angaridis, Panagiotis'
'Cotton, F. Albert'
'Murillo, Carlos A.'
'Wang, Xiaoping'
_publ_section_title
;A paramagnetic precursor for polymeric supramolecular assemblies based on
 multiply bonded dimetal units:
 μ-acetato-acetonitriletris(μ-N,N'-diphenylformamidinato)diruthenium
 tetrafluoroborate dichloromethane hemisolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m71
_journal_page_last               m73
_journal_paper_doi               10.1107/S0108270104032408
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ru2 (C13 H11 N2)3 (C2 H3 O2) (C2 H3 N)] B F4, 0.5C H2 Cl2'
_chemical_formula_moiety         'C43 H39 N7 O2 Ru2 +, B1 F4 -, 0.5C1 H2 Cl2'
_chemical_formula_sum            'C43.5 H40 B Cl F4 N7 O2 Ru2'
_chemical_formula_weight         1017.23
_chemical_name_common            Ru2(DPhF)3(OOCMe)(MeCN)(BF4),0.5CH2CL2
_chemical_name_systematic
;
(μ-acetato)acetonitriletris(μ-N,N'-diphenylformamidinato)diruthenium
tetrafluoroborate dichloromethane hemisolvate
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0977(12)
_cell_length_b                   37.603(3)
_cell_length_c                   12.9239(9)
_cell_measurement_reflns_used    6767
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.44
_cell_volume                     8795.1(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'CIFTAB in SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54752
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_correction_T_min  0.7933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Blessing, 1995; Bruker, 2003)
;
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10087
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.810
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+4P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                8029
_reflns_number_total             10087
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1512.cif
_cod_data_source_block           I
_cod_original_cell_volume        8795.2(10)
_cod_original_formula_sum        'C43.50 H40 B Cl F4 N7 O2 Ru2'
_cod_database_code               2014667
_cod_database_fobs_code          2014667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ru1 0.623280(18) 0.355318(9) 0.48021(2) 0.03100(10) Uani d . 1 A . Ru
Ru2 0.620260(18) 0.346295(9) 0.29539(2) 0.02949(10) Uani d . 1 A . Ru
B1 0.7012(6) 0.2500 0.7500 0.074(3) Uani d S 1 . . B
B2 0.7500 0.5000 0.2714(11) 0.080(3) Uani d S 1 . . B
F1 0.6568(3) 0.23527(16) 0.6759(4) 0.1171(17) Uani d . 1 . . F
F2 0.7441(2) 0.27493(13) 0.7025(4) 0.1033(16) Uani d . 1 . . F
F3 0.7293(4) 0.47127(12) 0.3278(4) 0.131(2) Uani d . 1 . . F
F4 0.6930(3) 0.50900(12) 0.2047(4) 0.1155(16) Uani d . 1 . . F
O1 0.67920(17) 0.30039(8) 0.3120(2) 0.0370(7) Uani d . 1 . . O
O2 0.68009(19) 0.30819(10) 0.4885(3) 0.0515(9) Uani d . 1 . . O
N10 0.6302(2) 0.36205(12) 0.6464(3) 0.0445(10) Uani d D 1 . . N
N1 0.7214(2) 0.38191(9) 0.4592(3) 0.0334(8) Uani d . 1 . . N
N2 0.71513(19) 0.37321(9) 0.2822(3) 0.0308(7) Uani d . 1 . . N
N3 0.5656(2) 0.40138(10) 0.4588(3) 0.0352(8) Uani d . 1 . . N
N4 0.56483(19) 0.39196(9) 0.2815(3) 0.0315(7) Uani d . 1 . . N
N5 0.5262(2) 0.32696(10) 0.4875(3) 0.0368(8) Uani d . 1 . . N
N6 0.5270(2) 0.31735(9) 0.3103(3) 0.0353(8) Uani d . 1 . . N
C9 0.7391(3) 0.25531(15) 0.4105(4) 0.0563(14) Uani d . 1 . . C
H9A 0.7458 0.2457 0.3415 0.084 Uiso calc R 1 . . H
H9B 0.7120 0.2384 0.4526 0.084 Uiso calc R 1 . . H
H9C 0.7870 0.2598 0.4416 0.084 Uiso calc R 1 . . H
C10 0.7487(2) 0.38622(11) 0.3652(3) 0.0337(9) Uani d . 1 A . C
H10A 0.7931 0.3989 0.3569 0.040 Uiso calc R 1 . . H
C11 0.7666(3) 0.39604(13) 0.5410(3) 0.0399(11) Uani d . 1 A . C
C12 0.7992(3) 0.37358(15) 0.6124(4) 0.0499(13) Uani d . 1 . . C
H12A 0.7910 0.3489 0.6083 0.060 Uiso calc R 1 A . H
C13 0.8441(3) 0.38729(18) 0.6901(4) 0.0616(16) Uani d . 1 A . C
H13A 0.8671 0.3718 0.7374 0.074 Uiso calc R 1 . . H
C14 0.8547(4) 0.4228(2) 0.6979(5) 0.0719(18) Uani d . 1 . . C
H14A 0.8845 0.4321 0.7511 0.086 Uiso calc R 1 A . H
C15 0.8224(6) 0.4450(2) 0.6292(6) 0.110(3) Uani d . 1 A . C
H15A 0.8304 0.4696 0.6351 0.132 Uiso calc R 1 . . H
C16 0.7776(4) 0.43226(17) 0.5498(5) 0.082(2) Uani d . 1 . . C
H16A 0.7553 0.4481 0.5030 0.099 Uiso calc R 1 A . H
C21 0.7487(2) 0.37776(12) 0.1835(3) 0.0357(9) Uani d . 1 A . C
C22 0.7469(3) 0.34955(15) 0.1145(4) 0.0519(13) Uani d . 1 . . C
H22A 0.7235 0.3281 0.1331 0.062 Uiso calc R 1 A . H
C23 0.7795(4) 0.3530(2) 0.0180(5) 0.077(2) Uani d . 1 A . C
H23A 0.7783 0.3339 -0.0289 0.092 Uiso calc R 1 . . H
C24 0.8133(4) 0.3837(2) -0.0091(5) 0.086(2) Uani d . 1 . . C
H24A 0.8359 0.3857 -0.0743 0.103 Uiso calc R 1 A . H
C25 0.8145(4) 0.4122(2) 0.0585(5) 0.085(2) Uani d . 1 A . C
H25A 0.8375 0.4336 0.0390 0.102 Uiso calc R 1 . . H
C26 0.7818(3) 0.40912(16) 0.1551(4) 0.0570(14) Uani d . 1 . . C
H26A 0.7822 0.4285 0.2011 0.068 Uiso calc R 1 A . H
C30 0.5489(2) 0.41149(12) 0.3640(3) 0.0370(10) Uani d . 1 A . C
H30A 0.5248 0.4334 0.3546 0.044 Uiso calc R 1 . . H
C31A 0.5397(3) 0.42474(13) 0.5390(3) 0.0418(11) Uani d P 0.502(5) A 1 C
C32A 0.4658(6) 0.4298(3) 0.5515(8) 0.057(2) Uani d P 0.502(5) A 1 C
H32A 0.4326 0.4180 0.5073 0.068 Uiso calc PR 0.502(5) A 1 H
C33A 0.4385(8) 0.4520(4) 0.6287(9) 0.071(3) Uani d P 0.502(5) A 1 C
H33A 0.3873 0.4547 0.6378 0.085 Uiso calc PR 0.502(5) A 1 H
C34A 0.4870(5) 0.46996(18) 0.6913(5) 0.079(2) Uani d P 0.502(5) A 1 C
H34A 0.4692 0.4875 0.7366 0.095 Uiso calc PR 0.502(5) A 1 H
C35A 0.5633(9) 0.4624(3) 0.6887(10) 0.072(2) Uani d P 0.502(5) A 1 C
H35A 0.5955 0.4720 0.7385 0.086 Uiso calc PR 0.502(5) A 1 H
C36A 0.5899(7) 0.4402(3) 0.6100(9) 0.060(3) Uani d P 0.502(5) A 1 C
H36A 0.6408 0.4355 0.6044 0.072 Uiso calc PR 0.502(5) A 1 H
C31B 0.5397(3) 0.42474(13) 0.5390(3) 0.0418(11) Uani d P 0.498(5) A 2 C
C32B 0.4896(6) 0.4130(4) 0.6138(8) 0.057(2) Uani d P 0.498(5) A 2 C
H32B 0.4726 0.3894 0.6143 0.068 Uiso calc PR 0.498(5) A 2 H
C33B 0.4655(8) 0.4375(4) 0.6879(10) 0.071(3) Uani d P 0.498(5) A 2 C
H33B 0.4315 0.4297 0.7381 0.085 Uiso calc PR 0.498(5) A 2 H
C34B 0.4870(5) 0.46996(18) 0.6913(5) 0.079(2) Uani d P 0.498(5) A 2 C
H34B 0.4707 0.4850 0.7448 0.095 Uiso calc PR 0.498(5) A 2 H
C35B 0.5356(8) 0.4832(3) 0.6142(9) 0.072(2) Uani d P 0.498(5) A 2 C
H35B 0.5498 0.5072 0.6138 0.086 Uiso calc PR 0.498(5) A 2 H
C36B 0.5620(8) 0.4597(3) 0.5386(10) 0.072(2) Uani d P 0.498(5) A 2 C
H36B 0.5950 0.4678 0.4877 0.086 Uiso calc PR 0.498(5) A 2 H
C41 0.5522(3) 0.40796(13) 0.1830(3) 0.0393(10) Uani d . 1 A . C
C42 0.5161(3) 0.38878(15) 0.1065(4) 0.0503(12) Uani d . 1 . . C
H42A 0.5004 0.3653 0.1192 0.060 Uiso calc R 1 A . H
C43 0.5033(4) 0.4045(2) 0.0113(4) 0.0695(18) Uani d . 1 A . C
H43A 0.4796 0.3915 -0.0413 0.083 Uiso calc R 1 . . H
C44 0.5254(5) 0.4393(2) -0.0069(5) 0.083(2) Uani d . 1 . . C
H44A 0.5157 0.4501 -0.0711 0.100 Uiso calc R 1 A . H
C45 0.5613(5) 0.45795(17) 0.0695(5) 0.084(2) Uani d . 1 A . C
H45A 0.5758 0.4816 0.0572 0.100 Uiso calc R 1 . . H
C46 0.5765(4) 0.44247(15) 0.1645(4) 0.0583(15) Uani d . 1 . . C
H46A 0.6028 0.4551 0.2154 0.070 Uiso calc R 1 A . H
C50 0.4963(2) 0.31307(12) 0.4030(4) 0.0374(10) Uani d . 1 A . C
H50A 0.4524 0.2999 0.4087 0.045 Uiso calc R 1 . . H
C51 0.4878(3) 0.31902(13) 0.5818(4) 0.0422(11) Uani d . 1 A . C
C52 0.5226(3) 0.30136(16) 0.6604(4) 0.0591(15) Uani d . 1 . . C
H52A 0.5713 0.2932 0.6518 0.071 Uiso calc R 1 A . H
C53 0.4855(3) 0.29555(18) 0.7530(5) 0.0699(18) Uani d . 1 A . C
H53A 0.5105 0.2842 0.8076 0.084 Uiso calc R 1 . . H
C54 0.4156(4) 0.3056(2) 0.7667(5) 0.082(2) Uani d . 1 . . C
H54A 0.3924 0.3028 0.8313 0.098 Uiso calc R 1 A . H
C55 0.3777(4) 0.3202(2) 0.6836(5) 0.078(2) Uani d . 1 A . C
H55A 0.3270 0.3253 0.6899 0.094 Uiso calc R 1 . . H
C56 0.4139(3) 0.32738(18) 0.5917(5) 0.0656(17) Uani d . 1 . . C
H56A 0.3883 0.3379 0.5363 0.079 Uiso calc R 1 A . H
C61 0.4943(3) 0.30080(12) 0.2226(4) 0.0392(10) Uani d . 1 A . C
C62 0.4186(3) 0.29581(13) 0.2111(4) 0.0477(12) Uani d . 1 . . C
H62A 0.3861 0.3026 0.2643 0.057 Uiso calc R 1 A . H
C63 0.3912(3) 0.28082(15) 0.1210(4) 0.0576(15) Uani d . 1 A . C
H63A 0.3401 0.2768 0.1145 0.069 Uiso calc R 1 . . H
C64 0.4381(3) 0.27161(14) 0.0399(4) 0.0585(15) Uani d . 1 . . C
H64A 0.4189 0.2625 -0.0222 0.070 Uiso calc R 1 A . H
C65 0.5133(3) 0.27612(15) 0.0520(4) 0.0568(14) Uani d . 1 A . C
H65A 0.5458 0.2692 -0.0011 0.068 Uiso calc R 1 . . H
C66 0.5410(3) 0.29078(14) 0.1420(4) 0.0509(13) Uani d . 1 . . C
H66A 0.5923 0.2941 0.1489 0.061 Uiso calc R 1 A . H
C70 0.6967(2) 0.28932(12) 0.4041(3) 0.0376(10) Uani d . 1 . . C
C71 0.6331(6) 0.3591(3) 0.7334(5) 0.054(2) Uani d PD 0.691(12) A 1 C
C72 0.6353(8) 0.3591(5) 0.8450(7) 0.124(6) Uani d PD 0.691(12) A 1 C
H72D 0.6746 0.3746 0.8686 0.186 Uiso calc PR 0.691(12) A 1 H
H72E 0.6443 0.3351 0.8695 0.186 Uiso calc PR 0.691(12) A 1 H
H72F 0.5884 0.3675 0.8719 0.186 Uiso calc PR 0.691(12) A 1 H
C71B 0.6353(14) 0.3779(6) 0.7258(12) 0.054(2) Uani d PD 0.309(12) A 2 C
C72B 0.6439(19) 0.3938(11) 0.8260(15) 0.124(6) Uani d PD 0.309(12) A 2 C
H72A 0.6008 0.3886 0.8680 0.186 Uiso calc PR 0.309(12) A 2 H
H72B 0.6492 0.4193 0.8185 0.186 Uiso calc PR 0.309(12) A 2 H
H72C 0.6876 0.3842 0.8593 0.186 Uiso calc PR 0.309(12) A 2 H
C1S 0.7316(7) 0.4890(7) 0.9462(17) 0.226(15) Uiso d PD 0.50 . . C
H11S 0.7392 0.4955 1.0188 0.272 Uiso calc PR 0.50 . . H
H12S 0.7244 0.4632 0.9417 0.272 Uiso calc PR 0.50 . . H
Cl1 0.6535(4) 0.5120(2) 0.8940(7) 0.184(3) Uiso d PD 0.50 . . Cl
Cl2 0.8080(4) 0.5025(3) 0.8696(8) 0.231(4) Uiso d PD 0.50 . . Cl
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ru1 O2 . . 175.09(14) y
N3 Ru1 N1 . . 90.64(14) y
O2 Ru1 N1 . . 89.65(14) y
N3 Ru1 N5 . . 90.56(15) y
O2 Ru1 N5 . . 88.72(14) y
N1 Ru1 N5 . . 174.69(14) y
N3 Ru1 N10 . . 93.75(15) y
O2 Ru1 N10 . . 91.15(15) y
N1 Ru1 N10 . . 91.38(14) y
N5 Ru1 N10 . . 93.70(15) y
N3 Ru1 Ru2 . . 88.47(10) ?
O2 Ru1 Ru2 . . 86.65(10) ?
N1 Ru1 Ru2 . . 87.54(9) ?
N5 Ru1 Ru2 . . 87.33(10) ?
N10 Ru1 Ru2 . . 177.54(11) ?
N4 Ru2 N2 . . 89.33(14) y
N4 Ru2 N6 . . 93.00(14) y
N2 Ru2 N6 . . 177.63(14) y
N4 Ru2 O1 . . 178.33(13) y
N2 Ru2 O1 . . 89.33(13) y
N6 Ru2 O1 . . 88.33(13) y
N4 Ru2 Ru1 . . 88.82(10) ?
N2 Ru2 Ru1 . . 89.65(9) ?
N6 Ru2 Ru1 . . 90.02(10) ?
O1 Ru2 Ru1 . . 90.17(8) ?
F2 B1 F2 . 4_556 110.7(8) ?
F2 B1 F1 . . 107.3(3) ?
F2 B1 F1 4_556 . 111.8(3) ?
F2 B1 F1 . 4_556 111.8(3) ?
F2 B1 F1 4_556 4_556 107.3(3) ?
F1 B1 F1 . 4_556 108.0(8) ?
F3 B2 F3 2_665 . 115.0(11) ?
F3 B2 F4 2_665 . 110.2(3) ?
F3 B2 F4 . . 108.8(3) ?
F3 B2 F4 2_665 2_665 108.8(3) ?
F3 B2 F4 . 2_665 110.2(3) ?
F4 B2 F4 . 2_665 103.1(10) ?
C70 O1 Ru2 . . 119.6(3) ?
C70 O2 Ru1 . . 122.0(3) ?
C71 N10 Ru1 . . 167.7(7) ?
C71B N10 Ru1 . . 156.6(13) ?
N10 C71 C72 . . 174.4(11) ?
C71 C72 H72D . . 109.5 ?
C71 C72 H72E . . 109.5 ?
H72D C72 H72E . . 109.5 ?
C71 C72 H72F . . 109.5 ?
H72D C72 H72F . . 109.5 ?
H72E C72 H72F . . 109.5 ?
N10 C71B C72B . . 174(2) ?
C71B C72B H72A . . 109.5 ?
C71B C72B H72B . . 109.5 ?
H72A C72B H72B . . 109.5 ?
C71B C72B H72C . . 109.5 ?
H72A C72B H72C . . 109.5 ?
H72B C72B H72C . . 109.5 ?
C10 N1 C11 . . 114.8(4) ?
C10 N1 Ru1 . . 120.2(3) ?
C11 N1 Ru1 . . 125.0(3) ?
C10 N2 C21 . . 119.0(4) ?
C10 N2 Ru2 . . 120.7(3) ?
C21 N2 Ru2 . . 120.2(3) ?
C30 N3 C31A . . 114.8(4) ?
C30 N3 Ru1 . . 119.2(3) ?
C31A N3 Ru1 . . 126.0(3) ?
C30 N4 C41 . . 116.7(4) ?
C30 N4 Ru2 . . 120.8(3) ?
C41 N4 Ru2 . . 121.6(3) ?
C50 N5 C51 . . 114.8(4) ?
C50 N5 Ru1 . . 121.0(3) ?
C51 N5 Ru1 . . 124.1(3) ?
C50 N6 C61 . . 119.4(4) ?
C50 N6 Ru2 . . 120.0(3) ?
C61 N6 Ru2 . . 120.5(3) ?
C70 C9 H9A . . 109.5 ?
C70 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C70 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N1 C10 N2 . . 121.9(4) ?
N1 C10 H10A . . 119.1 ?
N2 C10 H10A . . 119.1 ?
C16 C11 C12 . . 119.0(5) ?
C16 C11 N1 . . 120.5(5) ?
C12 C11 N1 . . 120.5(4) ?
C11 C12 C13 . . 120.3(5) ?
C11 C12 H12A . . 119.8 ?
C13 C12 H12A . . 119.8 ?
C14 C13 C12 . . 120.1(6) ?
C14 C13 H13A . . 119.9 ?
C12 C13 H13A . . 119.9 ?
C15 C14 C13 . . 119.9(6) ?
C15 C14 H14A . . 120.0 ?
C13 C14 H14A . . 120.0 ?
C14 C15 C16 . . 121.6(7) ?
C14 C15 H15A . . 119.2 ?
C16 C15 H15A . . 119.2 ?
C11 C16 C15 . . 118.9(6) ?
C11 C16 H16A . . 120.5 ?
C15 C16 H16A . . 120.5 ?
C26 C21 C22 . . 119.7(5) ?
C26 C21 N2 . . 121.9(4) ?
C22 C21 N2 . . 118.3(4) ?
C21 C22 C23 . . 119.8(6) ?
C21 C22 H22A . . 120.1 ?
C23 C22 H22A . . 120.1 ?
C24 C23 C22 . . 120.3(6) ?
C24 C23 H23A . . 119.8 ?
C22 C23 H23A . . 119.8 ?
C23 C24 C25 . . 120.4(6) ?
C23 C24 H24A . . 119.8 ?
C25 C24 H24A . . 119.8 ?
C24 C25 C26 . . 119.8(6) ?
C24 C25 H25A . . 120.1 ?
C26 C25 H25A . . 120.1 ?
C21 C26 C25 . . 119.9(6) ?
C21 C26 H26A . . 120.0 ?
C25 C26 H26A . . 120.0 ?
N3 C30 N4 . . 122.5(4) ?
N3 C30 H30A . . 118.7 ?
N4 C30 H30A . . 118.7 ?
C32A C31A C36A . . 119.8(7) ?
C32A C31A N3 . . 119.4(6) ?
C36A C31A N3 . . 120.6(6) ?
C31A C32A C33A . . 121.1(11) ?
C31A C32A H32A . . 119.4 ?
C33A C32A H32A . . 119.4 ?
C34A C33A C32A . . 119.5(12) ?
C34A C33A H33A . . 120.3 ?
C32A C33A H33A . . 120.3 ?
C33A C34A C35A . . 120.9(8) ?
C33A C34A H34A . . 119.6 ?
C35A C34A H34A . . 119.6 ?
C36A C35A C34A . . 118.3(12) ?
C36A C35A H35A . . 120.8 ?
C34A C35A H35A . . 120.8 ?
C35A C36A C31A . . 119.7(11) ?
C35A C36A H36A . . 120.2 ?
C31A C36A H36A . . 120.2 ?
C33B C32B H32B . . 121.1 ?
C32B C33B H33B . . 118.1 ?
C36B C35B H35B . . 120.6 ?
C35B C36B H36B . . 120.0 ?
C42 C41 C46 . . 120.7(5) ?
C42 C41 N4 . . 119.5(4) ?
C46 C41 N4 . . 119.8(4) ?
C43 C42 C41 . . 119.4(6) ?
C43 C42 H42A . . 120.3 ?
C41 C42 H42A . . 120.3 ?
C42 C43 C44 . . 120.3(6) ?
C42 C43 H43A . . 119.9 ?
C44 C43 H43A . . 119.9 ?
C45 C44 C43 . . 119.7(6) ?
C45 C44 H44A . . 120.1 ?
C43 C44 H44A . . 120.1 ?
C44 C45 C46 . . 121.0(6) ?
C44 C45 H45A . . 119.5 ?
C46 C45 H45A . . 119.5 ?
C45 C46 C41 . . 118.8(6) ?
C45 C46 H46A . . 120.6 ?
C41 C46 H46A . . 120.6 ?
N5 C50 N6 . . 121.6(4) ?
N5 C50 H50A . . 119.2 ?
N6 C50 H50A . . 119.2 ?
C52 C51 C56 . . 119.2(5) ?
C52 C51 N5 . . 120.6(4) ?
C56 C51 N5 . . 120.1(4) ?
C51 C52 C53 . . 119.6(5) ?
C51 C52 H52A . . 120.2 ?
C53 C52 H52A . . 120.2 ?
C54 C53 C52 . . 121.9(6) ?
C54 C53 H53A . . 119.1 ?
C52 C53 H53A . . 119.1 ?
C53 C54 C55 . . 118.6(6) ?
C53 C54 H54A . . 120.7 ?
C55 C54 H54A . . 120.7 ?
C56 C55 C54 . . 120.5(6) ?
C56 C55 H55A . . 119.8 ?
C54 C55 H55A . . 119.8 ?
C51 C56 C55 . . 119.6(6) ?
C51 C56 H56A . . 120.2 ?
C55 C56 H56A . . 120.2 ?
C62 C61 C66 . . 118.8(5) ?
C62 C61 N6 . . 123.7(5) ?
C66 C61 N6 . . 117.5(4) ?
C63 C62 C61 . . 119.8(5) ?
C63 C62 H62A . . 120.1 ?
C61 C62 H62A . . 120.1 ?
C62 C63 C64 . . 121.0(5) ?
C62 C63 H63A . . 119.5 ?
C64 C63 H63A . . 119.5 ?
C65 C64 C63 . . 119.1(5) ?
C65 C64 H64A . . 120.5 ?
C63 C64 H64A . . 120.5 ?
C64 C65 C66 . . 120.2(6) ?
C64 C65 H65A . . 119.9 ?
C66 C65 H65A . . 119.9 ?
C65 C66 C61 . . 121.1(5) ?
C65 C66 H66A . . 119.4 ?
C61 C66 H66A . . 119.4 ?
O1 C70 O2 . . 121.5(4) ?
O1 C70 C9 . . 116.7(4) ?
O2 C70 C9 . . 121.7(4) ?
Cl2 C1S Cl1 . . 105.5(5) ?
Cl2 C1S H11S . . 110.6 ?
Cl1 C1S H11S . . 110.6 ?
Cl2 C1S H12S . . 110.6 ?
Cl1 C1S H12S . . 110.6 ?
H11S C1S H12S . . 108.8 ?
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
Ru1 Ru2 . 2.4131(5) y
Ru1 N3 . 2.041(4) y
Ru1 O2 . 2.052(4) y
Ru1 N1 . 2.057(4) y
Ru1 N5 . 2.057(4) y
Ru1 N10 . 2.166(4) y
Ru2 N4 . 1.997(3) y
Ru2 N2 . 2.000(3) y
Ru2 N6 . 2.017(4) y
Ru2 O1 . 2.041(3) y
B1 F2 . 1.363(7) ?
B1 F2 4_556 1.363(7) ?
B1 F1 . 1.368(7) ?
B1 F1 4_556 1.368(7) ?
B2 F3 2_665 1.356(8) ?
B2 F3 . 1.356(8) ?
B2 F4 . 1.387(9) ?
B2 F4 2_665 1.387(9) ?
O1 C70 . 1.301(5) ?
O2 C70 . 1.335(6) ?
N10 C71 . 1.131(8) ?
N10 C71B . 1.191(13) ?
C71 C72 . 1.442(10) ?
C72 H72D . 0.9700 ?
C72 H72E . 0.9700 ?
C72 H72F . 0.9700 ?
C71B C72B . 1.434(17) ?
C72B H72A . 0.9700 ?
C72B H72B . 0.9700 ?
C72B H72C . 0.9700 ?
N1 C10 . 1.321(5) ?
N1 C11 . 1.438(5) ?
N2 C10 . 1.326(5) ?
N2 C21 . 1.423(5) ?
N3 C30 . 1.317(5) ?
N3 C31A . 1.437(5) ?
N4 C30 . 1.326(5) ?
N4 C41 . 1.426(5) ?
N5 C50 . 1.327(6) ?
N5 C51 . 1.435(6) ?
N6 C50 . 1.330(6) ?
N6 C61 . 1.422(5) ?
C9 C70 . 1.493(7) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C9 H9C . 0.9700 ?
C10 H10A . 0.9400 ?
C11 C16 . 1.381(8) ?
C11 C12 . 1.383(7) ?
C12 C13 . 1.391(7) ?
C12 H12A . 0.9400 ?
C13 C14 . 1.354(9) ?
C13 H13A . 0.9400 ?
C14 C15 . 1.350(10) ?
C14 H14A . 0.9400 ?
C15 C16 . 1.392(8) ?
C15 H15A . 0.9400 ?
C16 H16A . 0.9400 ?
C21 C26 . 1.373(7) ?
C21 C22 . 1.386(6) ?
C22 C23 . 1.387(7) ?
C22 H22A . 0.9400 ?
C23 C24 . 1.353(10) ?
C23 H23A . 0.9400 ?
C24 C25 . 1.382(10) ?
C24 H24A . 0.9400 ?
C25 C26 . 1.388(8) ?
C25 H25A . 0.9400 ?
C26 H26A . 0.9400 ?
C30 H30A . 0.9400 ?
C31A C32A . 1.361(12) ?
C31A C36A . 1.415(13) ?
C32A C33A . 1.393(15) ?
C32A H32A . 0.9400 ?
C33A C34A . 1.371(16) ?
C33A H33A . 0.9400 ?
C34A C35A . 1.410(16) ?
C34A H34A . 0.9400 ?
C35A C36A . 1.401(15) ?
C35A H35A . 0.9400 ?
C36A H36A . 0.9400 ?
C32B C33B . 1.399(16) ?
C32B H32B . 0.9400 ?
C33B H33B . 0.9400 ?
C35B C36B . 1.401(15) ?
C35B H35B . 0.9400 ?
C36B H36B . 0.9400 ?
C41 C42 . 1.388(7) ?
C41 C46 . 1.391(7) ?
C42 C43 . 1.384(7) ?
C42 H42A . 0.9400 ?
C43 C44 . 1.389(10) ?
C43 H43A . 0.9400 ?
C44 C45 . 1.375(10) ?
C44 H44A . 0.9400 ?
C45 C46 . 1.386(8) ?
C45 H45A . 0.9400 ?
C46 H46A . 0.9400 ?
C50 H50A . 0.9400 ?
C51 C52 . 1.367(7) ?
C51 C56 . 1.380(7) ?
C52 C53 . 1.389(7) ?
C52 H52A . 0.9400 ?
C53 C54 . 1.332(8) ?
C53 H53A . 0.9400 ?
C54 C55 . 1.388(9) ?
C54 H54A . 0.9400 ?
C55 C56 . 1.383(8) ?
C55 H55A . 0.9400 ?
C56 H56A . 0.9400 ?
C61 C62 . 1.392(7) ?
C61 C66 . 1.394(7) ?
C62 C63 . 1.385(7) ?
C62 H62A . 0.9400 ?
C63 C64 . 1.393(8) ?
C63 H63A . 0.9400 ?
C64 C65 . 1.380(8) ?
C64 H64A . 0.9400 ?
C65 C66 . 1.381(7) ?
C65 H65A . 0.9400 ?
C66 H66A . 0.9400 ?
C1S Cl2 . 1.775(9) ?
C1S Cl1 . 1.789(9) ?
C1S H11S . 0.9800 ?
C1S H12S . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C52 H52A F1 . 0.94 2.69 3.482(8) 142 n
C53 H53A F1 4_556 0.94 2.76 3.435(8) 130 n
C62 H62A F2 6_556 0.94 2.81 3.441(7) 126 n
C16 H16A F3 . 0.94 2.47 3.339(8) 154 n
C26 H26A F3 . 0.94 2.49 3.368(8) 156 n
C26 H26A F4 2_665 0.94 2.39 3.178(7) 141 n
C46 H46A F4 . 0.94 2.61 3.312(8) 132 n
C1S H11S F4 1_556 0.98 2.59 3.50(3) 153 n
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N3 Ru1 Ru2 N4 0.53(14) y
O2 Ru1 Ru2 N4 -179.98(14) ?
N1 Ru1 Ru2 N4 -90.18(14) ?
N5 Ru1 Ru2 N4 91.15(14) ?
N3 Ru1 Ru2 N2 89.87(14) ?
O2 Ru1 Ru2 N2 -90.63(14) ?
N1 Ru1 Ru2 N2 -0.84(14) y
N5 Ru1 Ru2 N2 -179.50(14) ?
N3 Ru1 Ru2 N6 -92.47(15) ?
O2 Ru1 Ru2 N6 87.02(14) ?
N1 Ru1 Ru2 N6 176.82(14) ?
N5 Ru1 Ru2 N6 -1.85(14) ?
N3 Ru1 Ru2 O1 179.20(13) ?
O2 Ru1 Ru2 O1 -1.30(13) y
N1 Ru1 Ru2 O1 88.49(13) ?
N5 Ru1 Ru2 O1 -90.17(14) ?
N2 Ru2 O1 C70 92.4(3) ?
N6 Ru2 O1 C70 -87.3(3) ?
Ru1 Ru2 O1 C70 2.7(3) ?
N1 Ru1 O2 C70 -87.2(4) ?
N5 Ru1 O2 C70 87.7(4) ?
N10 Ru1 O2 C70 -178.6(4) ?
Ru2 Ru1 O2 C70 0.3(3) ?
N3 Ru1 N10 C71 146(3) ?
O2 Ru1 N10 C71 -33(3) ?
N1 Ru1 N10 C71 -123(3) ?
N5 Ru1 N10 C71 55(3) ?
N3 Ru1 N10 C71B -34(3) ?
O2 Ru1 N10 C71B 146(3) ?
N1 Ru1 N10 C71B 57(3) ?
N5 Ru1 N10 C71B -125(3) ?
N3 Ru1 N1 C10 -87.1(3) ?
O2 Ru1 N1 C10 88.0(3) ?
N10 Ru1 N1 C10 179.2(3) ?
Ru2 Ru1 N1 C10 1.4(3) ?
N3 Ru1 N1 C11 94.9(4) ?
O2 Ru1 N1 C11 -90.0(4) ?
N10 Ru1 N1 C11 1.2(4) ?
Ru2 Ru1 N1 C11 -176.6(3) ?
N4 Ru2 N2 C10 89.4(3) ?
O1 Ru2 N2 C10 -89.6(3) ?
Ru1 Ru2 N2 C10 0.6(3) ?
N4 Ru2 N2 C21 -92.4(3) ?
O1 Ru2 N2 C21 88.6(3) ?
Ru1 Ru2 N2 C21 178.8(3) ?
N1 Ru1 N3 C30 85.4(4) ?
N5 Ru1 N3 C30 -89.5(4) ?
N10 Ru1 N3 C30 176.8(4) ?
Ru2 Ru1 N3 C30 -2.2(3) ?
N1 Ru1 N3 C31A -95.2(4) ?
N5 Ru1 N3 C31A 90.0(4) ?
N10 Ru1 N3 C31A -3.8(4) ?
Ru2 Ru1 N3 C31A 177.3(4) ?
N2 Ru2 N4 C30 -88.7(3) ?
N6 Ru2 N4 C30 90.9(4) ?
Ru1 Ru2 N4 C30 1.0(3) ?
N2 Ru2 N4 C41 80.1(3) ?
N6 Ru2 N4 C41 -100.3(3) ?
Ru1 Ru2 N4 C41 169.8(3) ?
N3 Ru1 N5 C50 90.6(4) ?
O2 Ru1 N5 C50 -84.6(4) ?
Ru2 Ru1 N5 C50 2.1(3) ?
N3 Ru1 N5 C51 -92.7(4) ?
O2 Ru1 N5 C51 92.2(4) ?
N10 Ru1 N5 C51 1.1(4) ?
Ru2 Ru1 N5 C51 178.9(3) ?
N4 Ru2 N6 C50 -86.6(3) ?
O1 Ru2 N6 C50 92.4(3) ?
Ru1 Ru2 N6 C50 2.2(3) ?
N4 Ru2 N6 C61 94.6(3) ?
O1 Ru2 N6 C61 -86.4(3) ?
Ru1 Ru2 N6 C61 -176.6(3) ?
C11 N1 C10 N2 176.9(4) ?
Ru1 N1 C10 N2 -1.3(6) ?
C21 N2 C10 N1 -177.9(4) ?
Ru2 N2 C10 N1 0.3(6) ?
C10 N1 C11 C16 66.5(7) ?
Ru1 N1 C11 C16 -115.4(6) ?
C10 N1 C11 C12 -113.9(5) ?
Ru1 N1 C11 C12 64.2(5) ?
C16 C11 C12 C13 -1.7(8) ?
N1 C11 C12 C13 178.7(5) ?
C11 C12 C13 C14 1.6(9) ?
C12 C13 C14 C15 -0.9(11) ?
C13 C14 C15 C16 0.4(14) ?
C12 C11 C16 C15 1.2(11) ?
N1 C11 C16 C15 -179.2(7) ?
C14 C15 C16 C11 -0.5(14) ?
C10 N2 C21 C26 -41.3(6) ?
Ru2 N2 C21 C26 140.5(4) ?
C10 N2 C21 C22 139.3(5) ?
Ru2 N2 C21 C22 -38.9(5) ?
C26 C21 C22 C23 1.1(8) ?
N2 C21 C22 C23 -179.5(5) ?
C21 C22 C23 C24 0.1(10) ?
C22 C23 C24 C25 -1.0(12) ?
C23 C24 C25 C26 0.7(13) ?
C22 C21 C26 C25 -1.4(9) ?
N2 C21 C26 C25 179.3(5) ?
C24 C25 C26 C21 0.5(11) ?
C31A N3 C30 N4 -176.0(4) ?
Ru1 N3 C30 N4 3.6(6) ?
C41 N4 C30 N3 -172.3(4) ?
Ru2 N4 C30 N3 -3.0(6) ?
C30 N3 C31A C32A 62.9(8) ?
Ru1 N3 C31A C32A -116.6(7) ?
C30 N3 C31A C36A -122.4(7) ?
Ru1 N3 C31A C36A 58.2(8) ?
C36A C31A C32A C33A 4.8(16) ?
N3 C31A C32A C33A 179.6(10) ?
C31A C32A C33A C34A 1.8(19) ?
C32A C33A C34A C35A -9.2(18) ?
C33A C34A C35A C36A 9.7(17) ?
C34A C35A C36A C31A -3.0(17) ?
C32A C31A C36A C35A -4.1(15) ?
N3 C31A C36A C35A -178.9(9) ?
C30 N4 C41 C42 -133.7(5) ?
Ru2 N4 C41 C42 57.0(5) ?
C30 N4 C41 C46 46.6(6) ?
Ru2 N4 C41 C46 -122.6(4) ?
C46 C41 C42 C43 -0.9(8) ?
N4 C41 C42 C43 179.4(5) ?
C41 C42 C43 C44 -1.1(10) ?
C42 C43 C44 C45 1.3(11) ?
C43 C44 C45 C46 0.5(12) ?
C44 C45 C46 C41 -2.5(10) ?
C42 C41 C46 C45 2.7(8) ?
N4 C41 C46 C45 -177.7(5) ?
C51 N5 C50 N6 -178.1(4) ?
Ru1 N5 C50 N6 -1.1(6) ?
C61 N6 C50 N5 177.6(4) ?
Ru2 N6 C50 N5 -1.2(6) ?
C50 N5 C51 C52 120.4(6) ?
Ru1 N5 C51 C52 -56.6(6) ?
C50 N5 C51 C56 -55.9(7) ?
Ru1 N5 C51 C56 127.1(5) ?
C56 C51 C52 C53 -7.0(10) ?
N5 C51 C52 C53 176.7(6) ?
C51 C52 C53 C54 2.4(11) ?
C52 C53 C54 C55 4.1(12) ?
C53 C54 C55 C56 -6.2(13) ?
C52 C51 C56 C55 4.9(10) ?
N5 C51 C56 C55 -178.8(6) ?
C54 C55 C56 C51 1.7(12) ?
C50 N6 C61 C62 33.7(7) ?
Ru2 N6 C61 C62 -147.6(4) ?
C50 N6 C61 C66 -149.7(4) ?
Ru2 N6 C61 C66 29.1(5) ?
C66 C61 C62 C63 0.6(7) ?
N6 C61 C62 C63 177.2(4) ?
C61 C62 C63 C64 -2.0(8) ?
C62 C63 C64 C65 2.9(8) ?
C63 C64 C65 C66 -2.3(9) ?
C64 C65 C66 C61 0.9(9) ?
C62 C61 C66 C65 0.0(8) ?
N6 C61 C66 C65 -176.9(5) ?
Ru2 O1 C70 O2 -3.2(6) ?
Ru2 O1 C70 C9 179.3(3) ?
Ru1 O2 C70 O1 1.7(6) ?
Ru1 O2 C70 C9 179.1(4) ?
