#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:00:08 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181571 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/84/7118499.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_7118499
loop_
_publ_author_name
'Gupta, Gajendra'
'Das, Abhishek'
'Ghate, Nikhil Baban'
'Kim, Takhyeon'
'Ryu, Ji Yeon'
'Lee, Junseong'
'Mandal, Nripendranath'
'Lee, Chang Yeon'
_publ_section_title
;
 Novel BODIPY-based Ru(ii) and Ir(iii) metalla-rectangles: cellular
 localization of compounds and their antiproliferative activities.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4274
_journal_page_last               4277
_journal_paper_doi               10.1039/c6cc00046k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C61 H52 B F8 N4 O10 Ru2 S2'
_chemical_formula_weight         1430.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.767(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5419(6)
_cell_length_b                   22.5400(6)
_cell_length_c                   25.4485(7)
_cell_measurement_temperature    100(2)
_cell_volume                     13073.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0612
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84240
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.469
_diffrn_reflns_theta_min         1.271
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12014
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1031P)²+130.3749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9112
_reflns_number_total             12014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc00046k2.cif
_cod_data_source_block           inu3-1
_cod_depositor_comments
'Adding full bibliography for 7118499--7118501.cif.'
_cod_database_code               7118499
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.33134(2) 0.67039(2) 0.25300(2) 0.02998(16) Uani 1 1 d . . . . .
Ru2 Ru 0.60348(2) -0.14279(2) 0.42047(2) 0.03368(17) Uani 1 1 d . . . . .
O1 O 0.41374(17) 0.68791(19) 0.31016(19) 0.0331(10) Uani 1 1 d . . . . .
O2 O 0.36717(17) 0.67479(19) 0.19171(19) 0.0331(10) Uani 1 1 d . . . . .
O3 O 0.51813(19) -0.16414(18) 0.37444(19) 0.0352(10) Uani 1 1 d . . . . .
O4 O 0.61818(18) -0.14949(19) 0.34691(18) 0.0346(10) Uani 1 1 d . . . . .
C1 C 0.5142(3) 0.6863(3) 0.3549(3) 0.0404(16) Uani 1 1 d . . . . .
C2 C 0.4625(2) 0.6849(3) 0.3023(3) 0.0292(13) Uani 1 1 d . . . . .
C3 C 0.4704(2) 0.6811(2) 0.2505(3) 0.0254(13) Uani 1 1 d . . . . .
C4 C 0.4215(2) 0.6795(3) 0.1981(3) 0.0318(14) Uani 1 1 d . . . . .
C5 C 0.4318(3) 0.6828(3) 0.1460(3) 0.0430(17) Uani 1 1 d . . . . .
C6 C 0.2888(3) 0.7012(3) 0.3096(3) 0.0416(17) Uani 1 1 d . . . . .
C7 C 0.2913(3) 0.7491(3) 0.2741(3) 0.0399(16) Uani 1 1 d . . . . .
H7 H 0.3073 0.7852 0.2903 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2703(3) 0.7431(3) 0.2160(3) 0.0379(16) Uani 1 1 d . . . . .
H8 H 0.2726 0.7751 0.1938 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2451(3) 0.6889(3) 0.1892(3) 0.0426(17) Uani 1 1 d . . . . .
C10 C 0.2402(3) 0.6428(3) 0.2234(4) 0.0472(19) Uani 1 1 d . . . . .
H10 H 0.2226 0.6075 0.2068 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2617(3) 0.6486(3) 0.2833(3) 0.0446(18) Uani 1 1 d . . . . .
H11 H 0.2576 0.6172 0.3052 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3113(3) 0.7055(4) 0.3730(3) 0.0492(19) Uani 1 1 d . . . . .
H12 H 0.3267 0.6664 0.3883 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2595(4) 0.7191(7) 0.3906(5) 0.099(4) Uani 1 1 d . . . . .
H13A H 0.2380 0.7524 0.3694 0.148 Uiso 1 1 calc R U . . .
H13B H 0.2738 0.7283 0.4303 0.148 Uiso 1 1 calc R U . . .
H13C H 0.2341 0.6852 0.3833 0.148 Uiso 1 1 calc R U . . .
C14 C 0.3605(4) 0.7507(4) 0.3981(4) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.3915 0.7427 0.3848 0.090 Uiso 1 1 calc R U . . .
H14B H 0.3753 0.7480 0.4387 0.090 Uiso 1 1 calc R U . . .
H14C H 0.3455 0.7899 0.3867 0.090 Uiso 1 1 calc R U . . .
C15 C 0.2275(3) 0.6807(4) 0.1262(4) 0.061(2) Uani 1 1 d . . . . .
H15A H 0.2163 0.6402 0.1165 0.092 Uiso 1 1 calc R U . . .
H15B H 0.2601 0.6903 0.1156 0.092 Uiso 1 1 calc R U . . .
H15C H 0.1951 0.7063 0.1066 0.092 Uiso 1 1 calc R U . . .
C16 C 0.4285(3) -0.1611(3) 0.3018(3) 0.0411(17) Uani 1 1 d . . . . .
C17 C 0.4921(3) -0.1609(3) 0.3204(3) 0.0332(15) Uani 1 1 d . . . . .
C18 C 0.5180(3) -0.1566(2) 0.2799(3) 0.0277(13) Uani 1 1 d . . . . .
C19 C 0.5805(3) -0.1547(3) 0.2963(3) 0.0332(15) Uani 1 1 d . . . . .
C20 C 0.6053(3) -0.1566(3) 0.2530(3) 0.0407(16) Uani 1 1 d . . . . .
C21 C 0.5980(4) -0.1644(4) 0.5024(3) 0.054(2) Uani 1 1 d . . . . .
C22 C 0.6341(4) -0.1131(4) 0.5061(3) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.6251 -0.0779 0.5202 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6820(3) -0.1141(4) 0.4894(3) 0.053(2) Uani 1 1 d . . . . .
H23 H 0.7048 -0.0802 0.4937 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6960(3) -0.1640(3) 0.4666(3) 0.0488(19) Uani 1 1 d . . . . .
C25 C 0.6622(3) -0.2155(3) 0.4625(3) 0.0465(18) Uani 1 1 d . . . . .
H25 H 0.6720 -0.2500 0.4479 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6149(3) -0.2162(3) 0.4795(3) 0.0480(19) Uani 1 1 d . . . . .
H26 H 0.5936 -0.2511 0.4761 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5462(5) -0.1624(7) 0.5205(5) 0.097(4) Uani 1 1 d . . . . .
C28 C 0.5678(14) -0.159(2) 0.5828(13) 0.126(15) Uani 0.4 1 d . . P A 1
H28A H 0.5513 -0.1254 0.5940 0.189 Uiso 0.4 1 calc R U P A 1
H28B H 0.6098 -0.1563 0.5977 0.189 Uiso 0.4 1 calc R U P A 1
H28C H 0.5564 -0.1947 0.5972 0.189 Uiso 0.4 1 calc R U P A 1
C29 C 0.5028(8) -0.2024(10) 0.4961(8) 0.121(6) Uani 0.8 1 d . . P A 1
H29A H 0.4905 -0.2001 0.4557 0.182 Uiso 0.8 1 calc R U P A 1
H29B H 0.4700 -0.1938 0.5069 0.182 Uiso 0.8 1 calc R U P A 1
H29C H 0.5170 -0.2417 0.5086 0.182 Uiso 0.8 1 calc R U P A 1
C28B C 0.5171(12) -0.1106(12) 0.5188(12) 0.084(9) Uani 0.4 1 d . . P A 2
H28D H 0.5413 -0.0845 0.5479 0.126 Uiso 0.4 1 calc R U P A 2
H28E H 0.4813 -0.1186 0.5247 0.126 Uiso 0.4 1 calc R U P A 2
H28F H 0.5081 -0.0922 0.4825 0.126 Uiso 0.4 1 calc R U P A 2
C29B C 0.5489(18) -0.222(2) 0.5582(17) 0.126(12) Uani 0.4 1 d . U P A 2
H29D H 0.5752 -0.2158 0.5965 0.189 Uiso 0.4 1 calc R U P A 2
H29E H 0.5627 -0.2551 0.5424 0.189 Uiso 0.4 1 calc R U P A 2
H29F H 0.5105 -0.2310 0.5576 0.189 Uiso 0.4 1 calc R U P A 2
C30 C 0.7432(4) -0.1638(4) 0.4418(4) 0.072(3) Uani 1 1 d . . . . .
H30A H 0.7561 -0.1238 0.4404 0.108 Uiso 1 1 calc R U . . .
H30B H 0.7278 -0.1799 0.4043 0.108 Uiso 1 1 calc R U . . .
H30C H 0.7758 -0.1874 0.4650 0.108 Uiso 1 1 calc R U . . .
C31 C 0.4818(3) 0.3243(3) 0.3219(4) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.4805(3) 0.3876(3) 0.3208(3) 0.0447(18) Uani 1 1 d . . . . .
C33 C 0.4242(3) 0.4043(3) 0.2880(4) 0.0468(19) Uani 1 1 d . . . . .
C34 C 0.3904(3) 0.3518(3) 0.2686(4) 0.057(2) Uani 1 1 d . . . . .
C35 C 0.5320(3) 0.4296(3) 0.3454(4) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.5250 0.4649 0.3227 0.079 Uiso 1 1 calc R U . . .
H35B H 0.5671 0.4106 0.3456 0.079 Uiso 1 1 calc R U . . .
H35C H 0.5365 0.4398 0.3834 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3260(3) 0.3465(4) 0.2366(5) 0.086(4) Uani 1 1 d . . . . .
H36A H 0.3133 0.3072 0.2413 0.130 Uiso 1 1 calc R U . . .
H36B H 0.3174 0.3538 0.1972 0.130 Uiso 1 1 calc R U . . .
H36C H 0.3057 0.3749 0.2508 0.130 Uiso 1 1 calc R U . . .
C37 C 0.4014(3) 0.4655(3) 0.2784(3) 0.0435(18) Uani 1 1 d . . . . .
C38 C 0.4138(3) 0.5039(3) 0.3231(3) 0.0407(16) Uani 1 1 d . . . . .
H38 H 0.4355 0.4909 0.3596 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3942(3) 0.5613(3) 0.3142(3) 0.0375(15) Uani 1 1 d . . . . .
H39 H 0.4036 0.5867 0.3451 0.045 Uiso 1 1 calc R U . . .
C40 C 0.3484(3) 0.5448(3) 0.2194(3) 0.0405(16) Uani 1 1 d . . . . .
H40 H 0.3252 0.5587 0.1837 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3668(3) 0.4868(3) 0.2244(3) 0.0454(18) Uani 1 1 d . . . . .
H41 H 0.3566 0.4622 0.1929 0.054 Uiso 1 1 calc R U . . .
C42 C 0.5166(3) 0.2229(3) 0.3447(4) 0.049(2) Uani 1 1 d . . . . .
C43 C 0.5537(3) 0.1742(3) 0.3691(4) 0.051(2) Uani 1 1 d . . . . .
C44 C 0.5209(3) 0.1233(3) 0.3458(3) 0.0405(16) Uani 1 1 d . . . . .
C45 C 0.4656(3) 0.1415(3) 0.3079(3) 0.0439(18) Uani 1 1 d . . . . .
C46 C 0.4141(3) 0.1039(3) 0.2741(4) 0.051(2) Uani 1 1 d . . . . .
H46A H 0.3887 0.0989 0.2947 0.077 Uiso 1 1 calc R U . . .
H46B H 0.4277 0.0659 0.2672 0.077 Uiso 1 1 calc R U . . .
H46C H 0.3930 0.1230 0.2386 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6140(3) 0.1750(3) 0.4148(4) 0.063(3) Uani 1 1 d . . . . .
H47A H 0.6173 0.1430 0.4408 0.094 Uiso 1 1 calc R U . . .
H47B H 0.6201 0.2121 0.4346 0.094 Uiso 1 1 calc R U . . .
H47C H 0.6429 0.1702 0.3980 0.094 Uiso 1 1 calc R U . . .
C48 C 0.5386(3) 0.0614(3) 0.3610(3) 0.0388(16) Uani 1 1 d . . . . .
C49 C 0.5937(3) 0.0404(3) 0.3652(3) 0.0396(16) Uani 1 1 d . . . . .
H49 H 0.6199 0.0659 0.3580 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6098(3) -0.0179(3) 0.3801(3) 0.0406(16) Uani 1 1 d . . . . .
H50 H 0.6465 -0.0309 0.3821 0.049 Uiso 1 1 calc R U . . .
C51 C 0.5210(3) -0.0360(3) 0.3870(3) 0.0366(15) Uani 1 1 d . . . . .
H51 H 0.4956 -0.0621 0.3948 0.044 Uiso 1 1 calc R U . . .
C52 C 0.5021(3) 0.0204(3) 0.3718(3) 0.0362(15) Uani 1 1 d . . . . .
H52 H 0.4645 0.0315 0.3686 0.043 Uiso 1 1 calc R U . . .
C53 C 0.5257(3) 0.2848(3) 0.3525(4) 0.050(2) Uani 1 1 d . . . . .
C54 C 0.5806(3) 0.3095(3) 0.3951(5) 0.062(3) Uani 1 1 d . . . . .
C55 C 0.6315(3) 0.3123(4) 0.3845(6) 0.095(4) Uani 1 1 d . . . . .
H55 H 0.6336 0.2953 0.3520 0.114 Uiso 1 1 calc R U . . .
C56 C 0.6806(4) 0.3415(5) 0.4240(8) 0.131(7) Uani 1 1 d . . . . .
H56 H 0.7152 0.3443 0.4171 0.157 Uiso 1 1 calc R U . . .
C57 C 0.6778(5) 0.3662(5) 0.4731(7) 0.122(6) Uani 1 1 d . . . . .
H57 H 0.7106 0.3846 0.4993 0.147 Uiso 1 1 calc R U . . .
C58 C 0.6268(6) 0.3632(4) 0.4825(5) 0.100(4) Uani 1 1 d . . . . .
H58 H 0.6241 0.3800 0.5148 0.120 Uiso 1 1 calc R U . . .
C59 C 0.5786(4) 0.3346(4) 0.4430(5) 0.075(3) Uani 1 1 d . . . . .
H59 H 0.5439 0.3325 0.4497 0.090 Uiso 1 1 calc R U . . .
C60 C 0.7519(7) 0.9750(7) 0.3298(5) 0.112(5) Uani 1 1 d . . . . .
C61 C 0.3463(9) 0.9396(7) 0.4332(12) 0.214(5) Uani 1 1 d D U . . .
B1 B 0.4067(4) 0.2379(4) 0.2782(6) 0.084(5) Uani 1 1 d . . . . .
F1 F 0.3808(3) 0.2266(2) 0.2216(3) 0.106(3) Uani 1 1 d . . . . .
F2 F 0.36847(19) 0.2259(2) 0.3057(4) 0.109(3) Uani 1 1 d . . . . .
F3 F 0.7601(3) 1.0012(4) 0.2880(3) 0.115(2) Uani 1 1 d . . . . .
F4 F 0.6986(5) 0.9555(6) 0.3116(4) 0.202(6) Uani 1 1 d . . . . .
F5 F 0.7824(8) 0.9247(4) 0.3351(6) 0.220(7) Uani 1 1 d . . . . .
F6 F 0.3204(8) 0.9662(7) 0.4658(6) 0.232(5) Uani 1 1 d D U . . .
F7 F 0.3828(7) 0.9672(6) 0.4789(5) 0.225(5) Uani 1 1 d D U . . .
F8 F 0.3277(6) 0.8890(4) 0.4456(4) 0.175(4) Uani 1 1 d D U . . .
N1 N 0.3620(2) 0.5822(2) 0.2630(2) 0.0338(12) Uani 1 1 d . . . . .
N2 N 0.5736(2) -0.0563(2) 0.3916(2) 0.0328(12) Uani 1 1 d . . . . .
N3 N 0.4253(3) 0.3046(3) 0.2890(3) 0.060(2) Uani 1 1 d . . . . .
N4 N 0.4635(2) 0.2014(2) 0.3072(3) 0.0472(16) Uani 1 1 d . . . . .
O5 O 0.8302(4) 1.0370(4) 0.4033(4) 0.115(3) Uani 1 1 d . . . . .
O6 O 0.7621(4) 0.9795(5) 0.4321(4) 0.120(3) Uani 1 1 d . . . . .
O7 O 0.7290(4) 1.0650(5) 0.3736(5) 0.127(3) Uani 1 1 d . . . . .
O8 O 0.3382(8) 1.0248(5) 0.3694(5) 0.207(7) Uani 1 1 d . . . . .
O9 O 0.3873(9) 0.9316(12) 0.3859(17) 0.49(3) Uani 1 1 d . . . . .
O10 O 0.2893(10) 0.9337(11) 0.3369(7) 0.397(19) Uani 1 1 d . . . . .
S1 S 0.77147(13) 1.01849(13) 0.39299(12) 0.0779(7) Uani 1 1 d . . . . .
S2 S 0.32873(14) 0.96595(16) 0.36925(14) 0.0953(10) Uani 1 1 d 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 Ru1 O2 86.68(17) . .
O1 Ru1 N1 83.16(19) . .
O2 Ru1 N1 84.45(19) . .
O1 Ru1 C10 157.3(3) . .
O2 Ru1 C10 115.2(3) . .
N1 Ru1 C10 92.8(2) . .
O1 Ru1 C11 119.4(2) . .
O2 Ru1 C11 153.1(2) . .
N1 Ru1 C11 92.1(2) . .
C10 Ru1 C11 38.2(3) . .
O1 Ru1 C9 157.7(2) . .
O2 Ru1 C9 89.8(2) . .
N1 Ru1 C9 118.4(3) . .
C10 Ru1 C9 37.2(3) . .
C11 Ru1 C9 68.4(3) . .
O1 Ru1 C6 93.3(2) . .
O2 Ru1 C6 158.2(2) . .
N1 Ru1 C6 117.2(2) . .
C10 Ru1 C6 68.7(3) . .
C11 Ru1 C6 37.6(3) . .
C9 Ru1 C6 81.9(3) . .
O1 Ru1 C8 120.1(2) . .
O2 Ru1 C8 93.1(2) . .
N1 Ru1 C8 156.5(2) . .
C10 Ru1 C8 67.1(3) . .
C11 Ru1 C8 79.5(3) . .
C9 Ru1 C8 38.1(3) . .
C6 Ru1 C8 68.0(3) . .
O1 Ru1 C7 94.9(2) . .
O2 Ru1 C7 120.2(2) . .
N1 Ru1 C7 155.2(2) . .
C10 Ru1 C7 79.5(3) . .
C11 Ru1 C7 67.2(3) . .
C9 Ru1 C7 68.0(3) . .
C6 Ru1 C7 38.0(3) . .
C8 Ru1 C7 36.8(3) . .
O4 Ru2 O3 87.07(18) . .
O4 Ru2 N2 84.62(19) . .
O3 Ru2 N2 82.41(18) . .
O4 Ru2 C22 147.8(3) . .
O3 Ru2 C22 123.9(3) . .
N2 Ru2 C22 90.6(3) . .
O4 Ru2 C23 111.0(3) . .
O3 Ru2 C23 161.6(3) . .
N2 Ru2 C23 95.5(3) . .
C22 Ru2 C23 37.7(3) . .
O4 Ru2 C25 94.9(2) . .
O3 Ru2 C25 117.0(2) . .
N2 Ru2 C25 160.5(2) . .
C22 Ru2 C25 79.4(3) . .
C23 Ru2 C25 66.4(3) . .
O4 Ru2 C26 123.7(3) . .
O3 Ru2 C26 93.4(2) . .
N2 Ru2 C26 151.3(3) . .
C22 Ru2 C26 68.1(3) . .
C23 Ru2 C26 79.7(3) . .
C25 Ru2 C26 36.9(3) . .
O4 Ru2 C24 88.5(3) . .
O3 Ru2 C24 153.6(2) . .
N2 Ru2 C24 123.0(2) . .
C22 Ru2 C24 67.6(3) . .
C23 Ru2 C24 36.6(3) . .
C25 Ru2 C24 37.6(3) . .
C26 Ru2 C24 67.8(3) . .
O4 Ru2 C21 161.9(3) . .
O3 Ru2 C21 94.6(3) . .
N2 Ru2 C21 113.5(3) . .
C22 Ru2 C21 38.8(3) . .
C23 Ru2 C21 69.3(3) . .
C25 Ru2 C21 68.3(3) . .
C26 Ru2 C21 38.2(3) . .
C24 Ru2 C21 81.9(3) . .
C2 O1 Ru1 127.7(4) . .
C4 O2 Ru1 128.5(4) . .
C17 O3 Ru2 126.7(4) . .
C19 O4 Ru2 128.4(4) . .
C5 C1 C2 120.7(7) 2_655 .
O1 C2 C3 127.6(6) . .
O1 C2 C1 113.4(6) . .
C3 C2 C1 118.9(5) . .
C2 C3 C4 121.1(5) . .
C2 C3 C3 120.0(7) . 2_655
C4 C3 C3 118.9(7) . 2_655
O2 C4 C3 126.5(6) . .
O2 C4 C5 114.5(6) . .
C3 C4 C5 119.0(5) . .
C1 C5 C4 122.2(6) 2_655 .
C11 C6 C7 117.5(7) . .
C11 C6 C12 119.1(7) . .
C7 C6 C12 123.3(7) . .
C11 C6 Ru1 71.0(4) . .
C7 C6 Ru1 71.3(4) . .
C12 C6 Ru1 130.9(5) . .
C8 C7 C6 121.2(7) . .
C8 C7 Ru1 71.4(4) . .
C6 C7 Ru1 70.7(4) . .
C7 C8 C9 121.3(7) . .
C7 C8 Ru1 71.8(4) . .
C9 C8 Ru1 70.7(4) . .
C10 C9 C8 117.8(7) . .
C10 C9 C15 121.1(7) . .
C8 C9 C15 121.0(7) . .
C10 C9 Ru1 71.0(4) . .
C8 C9 Ru1 71.2(4) . .
C15 C9 Ru1 125.7(5) . .
C9 C10 C11 121.3(7) . .
C9 C10 Ru1 71.7(4) . .
C11 C10 Ru1 71.2(4) . .
C6 C11 C10 120.7(7) . .
C6 C11 Ru1 71.4(4) . .
C10 C11 Ru1 70.6(4) . .
C6 C12 C14 114.2(7) . .
C6 C12 C13 108.3(7) . .
C14 C12 C13 110.9(8) . .
C20 C16 C17 121.1(7) 2_655 .
O3 C17 C18 127.5(6) . .
O3 C17 C16 113.3(6) . .
C18 C17 C16 119.1(6) . .
C17 C18 C19 121.2(6) . .
C17 C18 C18 120.4(7) . 2_655
C19 C18 C18 118.3(7) . 2_655
O4 C19 C18 126.1(6) . .
O4 C19 C20 114.8(6) . .
C18 C19 C20 119.1(6) . .
C16 C20 C19 121.7(6) 2_655 .
C26 C21 C22 114.6(8) . .
C26 C21 C27 123.6(9) . .
C22 C21 C27 121.7(9) . .
C26 C21 Ru2 70.5(4) . .
C22 C21 Ru2 68.3(4) . .
C27 C21 Ru2 129.9(6) . .
C23 C22 C21 122.5(7) . .
C23 C22 Ru2 72.5(4) . .
C21 C22 Ru2 72.9(4) . .
C24 C23 C22 121.2(8) . .
C24 C23 Ru2 72.6(4) . .
C22 C23 Ru2 69.8(4) . .
C23 C24 C25 118.4(8) . .
C23 C24 C30 121.9(8) . .
C25 C24 C30 119.6(8) . .
C23 C24 Ru2 70.9(4) . .
C25 C24 Ru2 71.0(4) . .
C30 C24 Ru2 125.4(5) . .
C26 C25 C24 121.8(7) . .
C26 C25 Ru2 71.6(4) . .
C24 C25 Ru2 71.4(4) . .
C25 C26 C21 121.4(7) . .
C25 C26 Ru2 71.5(4) . .
C21 C26 Ru2 71.3(4) . .
C29 C27 C28 115(2) . .
C29 C27 C21 116.7(14) . .
C28B C27 C21 120.5(15) . .
C28 C27 C21 108.9(14) . .
C28B C27 C29B 129.2(19) . .
C21 C27 C29B 107.3(16) . .
C53 C31 N3 121.4(6) . .
C53 C31 C32 131.2(7) . .
N3 C31 C32 107.2(6) . .
C33 C32 C31 107.2(6) . .
C33 C32 C35 125.1(6) . .
C31 C32 C35 127.3(6) . .
C32 C33 C34 107.9(6) . .
C32 C33 C37 126.2(6) . .
C34 C33 C37 125.7(6) . .
N3 C34 C33 108.6(6) . .
N3 C34 C36 122.8(6) . .
C33 C34 C36 128.3(6) . .
C38 C37 C41 117.7(6) . .
C38 C37 C33 119.9(7) . .
C41 C37 C33 122.4(7) . .
C39 C38 C37 120.1(7) . .
N1 C39 C38 122.7(7) . .
N1 C40 C41 123.5(7) . .
C40 C41 C37 118.3(7) . .
N4 C42 C43 108.7(6) . .
N4 C42 C53 119.9(6) . .
C43 C42 C53 131.4(7) . .
C44 C43 C42 105.9(6) . .
C44 C43 C47 125.6(6) . .
C42 C43 C47 128.3(6) . .
C43 C44 C45 107.9(6) . .
C43 C44 C48 126.8(6) . .
C45 C44 C48 125.1(6) . .
N4 C45 C44 108.9(6) . .
N4 C45 C46 122.5(6) . .
C44 C45 C46 128.6(6) . .
C52 C48 C49 115.9(6) . .
C52 C48 C44 122.5(6) . .
C49 C48 C44 121.6(6) . .
C50 C49 C48 120.9(6) . .
N2 C50 C49 121.6(6) . .
N2 C51 C52 124.3(6) . .
C51 C52 C48 120.2(6) . .
C31 C53 C42 120.3(6) . .
C31 C53 C54 118.1(6) . .
C42 C53 C54 121.5(6) . .
C59 C54 C55 119.7(8) . .
C59 C54 C53 118.9(8) . .
C55 C54 C53 121.1(10) . .
C54 C55 C56 118.7(12) . .
C57 C56 C55 120.7(12) . .
C58 C57 C56 119.5(10) . .
C57 C58 C59 119.1(14) . .
C54 C59 C58 122.3(12) . .
F4 C60 F3 107.8(13) . .
F4 C60 F5 101.6(13) . .
F3 C60 F5 102.5(12) . .
F4 C60 S1 114.1(10) . .
F3 C60 S1 114.6(9) . .
F5 C60 S1 114.8(12) . .
F8 C61 F7 112(2) . .
F8 C61 F6 87.4(19) . .
F7 C61 F6 64.9(14) . .
F8 C61 S2 124.8(14) . .
F7 C61 S2 122.9(14) . .
F6 C61 S2 116.0(16) . .
F8 C61 O9 113.4(16) . .
F7 C61 O9 105.2(17) . .
F6 C61 O9 159.3(17) . .
S2 C61 O9 52.4(14) . .
F1 B1 F2 110.9(8) . .
F1 B1 N4 112.8(10) . .
F2 B1 N4 108.2(9) . .
F1 B1 N3 110.9(9) . .
F2 B1 N3 107.8(10) . .
N4 B1 N3 105.9(6) . .
C61 F6 F7 56.7(9) . .
C61 F7 F6 58.5(10) . .
C39 N1 C40 117.6(6) . .
C39 N1 Ru1 120.5(5) . .
C40 N1 Ru1 121.8(4) . .
C51 N2 C50 117.1(5) . .
C51 N2 Ru2 123.2(4) . .
C50 N2 Ru2 119.6(4) . .
C34 N3 C31 109.1(6) . .
C34 N3 B1 126.2(6) . .
C31 N3 B1 124.7(6) . .
C45 N4 C42 108.5(5) . .
C45 N4 B1 124.1(6) . .
C42 N4 B1 126.4(6) . .
S2 O9 C61 56.9(9) . .
O6 S1 O5 118.1(6) . .
O6 S1 O7 114.3(6) . .
O5 S1 O7 114.0(6) . .
O6 S1 C60 103.5(6) . .
O5 S1 C60 104.0(6) . .
O7 S1 C60 99.9(8) . .
O10 S2 O8 131.9(13) . .
O10 S2 O9 107.7(18) . .
O8 S2 O9 110.5(12) . .
O10 S2 C61 107.4(10) . .
O8 S2 C61 112.0(8) . .
O9 S2 C61 70.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.044(4) .
Ru1 O2 2.057(4) .
Ru1 N1 2.107(5) .
Ru1 C10 2.169(6) .
Ru1 C11 2.176(7) .
Ru1 C9 2.178(6) .
Ru1 C6 2.182(7) .
Ru1 C8 2.185(6) .
Ru1 C7 2.190(6) .
Ru2 O4 2.039(5) .
Ru2 O3 2.043(4) .
Ru2 N2 2.117(5) .
Ru2 C22 2.132(7) .
Ru2 C23 2.167(7) .
Ru2 C25 2.183(7) .
Ru2 C26 2.183(7) .
Ru2 C24 2.188(7) .
Ru2 C21 2.193(8) .
O1 C2 1.285(7) .
O2 C4 1.286(7) .
O3 C17 1.286(8) .
O4 C19 1.282(8) .
C1 C5 1.339(9) 2_655
C1 C2 1.464(9) .
C2 C3 1.407(9) .
C3 C4 1.426(9) .
C3 C3 1.460(11) 2_655
C4 C5 1.440(10) .
C5 C1 1.339(9) 2_655
C6 C11 1.404(10) .
C6 C7 1.424(10) .
C6 C12 1.502(11) .
C7 C8 1.380(10) .
C8 C9 1.423(10) .
C9 C10 1.388(11) .
C9 C15 1.510(11) .
C10 C11 1.421(11) .
C12 C14 1.528(12) .
C12 C13 1.528(11) .
C16 C20 1.335(10) 2_655
C16 C17 1.452(9) .
C17 C18 1.400(10) .
C18 C19 1.434(9) .
C18 C18 1.450(12) 2_655
C19 C20 1.443(10) .
C20 C16 1.335(10) 2_655
C21 C26 1.433(11) .
C21 C22 1.439(12) .
C21 C27 1.504(14) .
C22 C23 1.390(12) .
C23 C24 1.366(12) .
C24 C25 1.408(11) .
C24 C30 1.510(13) .
C25 C26 1.382(11) .
C27 C29 1.36(2) .
C27 C28B 1.36(2) .
C27 C28 1.47(3) .
C27 C29B 1.64(4) .
C31 C53 1.391(9) .
C31 N3 1.401(9) .
C31 C32 1.427(9) .
C32 C33 1.375(9) .
C32 C35 1.516(9) .
C33 C34 1.424(10) .
C33 C37 1.475(9) .
C34 N3 1.343(9) .
C34 C36 1.491(10) .
C37 C38 1.370(10) .
C37 C41 1.405(10) .
C38 C39 1.370(9) .
C39 N1 1.333(9) .
C40 N1 1.334(9) .
C40 C41 1.373(9) .
C42 N4 1.386(9) .
C42 C43 1.413(9) .
C42 C53 1.416(9) .
C43 C44 1.401(9) .
C43 C47 1.504(10) .
C44 C45 1.404(9) .
C44 C48 1.468(9) .
C45 N4 1.351(8) .
C45 C46 1.499(9) .
C48 C52 1.384(9) .
C48 C49 1.399(9) .
C49 C50 1.383(9) .
C50 N2 1.349(9) .
C51 N2 1.332(8) .
C51 C52 1.359(9) .
C53 C54 1.492(10) .
C54 C59 1.361(14) .
C54 C55 1.373(14) .
C55 C56 1.413(14) .
C56 C57 1.39(2) .
C57 C58 1.36(2) .
C58 C59 1.393(13) .
C60 F4 1.292(15) .
C60 F3 1.298(12) .
C60 F5 1.340(19) .
C60 S1 1.789(13) .
C61 F8 1.310(18) .
C61 F7 1.331(18) .
C61 F6 1.36(2) .
C61 S2 1.63(3) .
C61 O9 1.84(3) .
B1 F1 1.365(16) .
B1 F2 1.388(16) .
B1 N4 1.551(10) .
B1 N3 1.564(10) .
F6 F7 1.44(2) .
O5 S1 1.429(8) .
O6 S1 1.409(9) .
O7 S1 1.431(9) .
O8 S2 1.347(12) .
O9 S2 1.55(2) .
O10 S2 1.245(13) .
