#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303996.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_4303996
loop_
_publ_author_name
'Zeping Deng'
'Huan-Wei Tseng'
'Ruifa Zong'
'Dong Wang'
'Randolph Thummel'
_publ_section_title
;
Preparation and Study of a Family of Dinuclear Ru(II) Complexes That
Catalyze the Decomposition of Water
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1835
_journal_page_last               1848
_journal_paper_doi               10.1021/ic7010875
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C58 H48 N12 Cl Ru2 3+, 3 P F6 -, 2.5 C3 H6 O, 2 H2 O'
_chemical_formula_sum            'C65.5 H67 Cl F18 N12 O4.5 P3 Ru2'
_chemical_formula_weight         1766.81
_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                88.743(1)
_cell_angle_beta                 74.697(1)
_cell_angle_gamma                71.138(1)
_cell_formula_units_Z            2
_cell_length_a                   12.4189(7)
_cell_length_b                   15.5016(9)
_cell_length_c                   19.7313(12)
_cell_measurement_reflns_used    7544
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      1.70
_cell_volume                     3458.7(4)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15611
_diffrn_reflns_theta_full        23.59
_diffrn_reflns_theta_max         23.59
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.8969
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark lavender'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat column'
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         10256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.624
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0861P)²+21.7798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                7177
_reflns_number_total             10256
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic7010875-file001.cif
_cod_data_source_block           rucomplex
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_formula_sum        'C65.5 H67 N12 O4.5 Cl F18 P3 Ru2'
_cod_database_code               4303996
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
Ru1 Ru 0.66945(4) 0.67873(3) 0.30159(3) 0.02773(17) Uani 1 1 d . . .
Ru2 Ru 0.48353(4) 0.63185(3) 0.19995(3) 0.02802(17) Uani 1 1 d . . .
Cl Cl 0.50518(14) 0.62321(11) 0.31735(8) 0.0321(4) Uani 1 1 d . . .
N1 N 0.7009(5) 0.6792(4) 0.4019(3) 0.0318(12) Uani 1 1 d . . .
C2 C 0.6376(6) 0.6620(5) 0.4660(3) 0.0354(16) Uani 1 1 d . . .
N3 N 0.5437(5) 0.6367(4) 0.4644(3) 0.0421(14) Uani 1 1 d . . .
C4 C 0.4791(7) 0.6200(6) 0.5246(4) 0.051(2) Uani 1 1 d . . .
H4 H 0.4137 0.6023 0.5239 0.061 Uiso 1 1 calc R . .
C5 C 0.5029(8) 0.6273(6) 0.5900(4) 0.059(2) Uani 1 1 d . . .
H5 H 0.4537 0.6155 0.6317 0.071 Uiso 1 1 calc R . .
C6 C 0.5986(7) 0.6520(6) 0.5919(4) 0.052(2) Uani 1 1 d . . .
H6 H 0.6159 0.6570 0.6350 0.062 Uiso 1 1 calc R . .
C7 C 0.6704(7) 0.6698(5) 0.5291(4) 0.0409(17) Uani 1 1 d . . .
C8 C 0.7708(7) 0.6937(5) 0.5249(4) 0.0438(18) Uani 1 1 d . . .
H8 H 0.7946 0.6990 0.5656 0.053 Uiso 1 1 calc R . .
C9 C 0.8343(7) 0.7092(5) 0.4607(4) 0.0436(18) Uani 1 1 d . . .
H9 H 0.9029 0.7244 0.4571 0.052 Uiso 1 1 calc R . .
C10 C 0.7973(6) 0.7026(4) 0.3997(4) 0.0373(16) Uani 1 1 d . . .
N11 N 0.8071(5) 0.7177(4) 0.2792(3) 0.0328(12) Uani 1 1 d . . .
C12 C 0.8610(6) 0.7222(4) 0.3300(4) 0.0364(16) Uani 1 1 d . . .
C13 C 0.9660(7) 0.7422(5) 0.3134(4) 0.0447(18) Uani 1 1 d . . .
H13 H 1.0014 0.7486 0.3488 0.054 Uiso 1 1 calc R . .
C14 C 1.0171(7) 0.7523(5) 0.2441(4) 0.050(2) Uani 1 1 d . . .
H14 H 1.0899 0.7630 0.2316 0.059 Uiso 1 1 calc R . .
C15 C 0.9620(6) 0.7470(5) 0.1926(4) 0.0437(18) Uani 1 1 d . . .
H15 H 0.9983 0.7525 0.1452 0.052 Uiso 1 1 calc R . .
C16 C 0.8532(6) 0.7335(4) 0.2111(4) 0.0333(15) Uani 1 1 d . . .
N17 N 0.6906(5) 0.6963(3) 0.1969(3) 0.0292(12) Uani 1 1 d . . .
C18 C 0.7777(6) 0.7299(4) 0.1656(3) 0.0318(15) Uani 1 1 d . . .
C19 C 0.7861(6) 0.7641(5) 0.0971(4) 0.0376(16) Uani 1 1 d . . .
C20 C 0.8557(7) 0.8195(5) 0.0687(4) 0.0485(19) Uani 1 1 d . . .
H20 H 0.9015 0.8342 0.0948 0.058 Uiso 1 1 calc R . .
C21 C 0.8567(8) 0.8518(6) 0.0040(4) 0.060(2) Uani 1 1 d . . .
H21 H 0.9064 0.8860 -0.0152 0.072 Uiso 1 1 calc R . .
C22 C 0.7855(8) 0.8352(6) -0.0344(4) 0.061(2) Uani 1 1 d . . .
H22 H 0.7865 0.8584 -0.0789 0.073 Uiso 1 1 calc R . .
C23 C 0.7147(7) 0.7851(5) -0.0071(4) 0.051(2) Uani 1 1 d . . .
H23 H 0.6644 0.7763 -0.0325 0.062 Uiso 1 1 calc R . .
C24 C 0.7141(6) 0.7462(5) 0.0578(3) 0.0364(16) Uani 1 1 d . . .
C25 C 0.6391(6) 0.6954(4) 0.0899(3) 0.0338(15) Uani 1 1 d . . .
N26 N 0.6212(5) 0.6781(3) 0.1589(3) 0.0299(12) Uani 1 1 d . . .
N27 N 0.4806(5) 0.6380(4) 0.1020(3) 0.0330(13) Uani 1 1 d . . .
C28 C 0.5662(6) 0.6626(5) 0.0555(3) 0.0346(15) Uani 1 1 d . . .
C29 C 0.5780(7) 0.6518(5) -0.0163(4) 0.0457(18) Uani 1 1 d . . .
H29 H 0.6420 0.6618 -0.0494 0.055 Uiso 1 1 calc R . .
C30 C 0.4958(8) 0.6265(6) -0.0385(4) 0.056(2) Uani 1 1 d . . .
H30 H 0.5014 0.6218 -0.0868 0.068 Uiso 1 1 calc R . .
C31 C 0.4042(8) 0.6078(6) 0.0108(4) 0.054(2) Uani 1 1 d . . .
H31 H 0.3455 0.5932 -0.0035 0.065 Uiso 1 1 calc R . .
C32 C 0.4011(6) 0.6112(5) 0.0814(4) 0.0415(17) Uani 1 1 d . . .
N33 N 0.3363(5) 0.5879(4) 0.2035(3) 0.0330(12) Uani 1 1 d . . .
C34 C 0.3194(6) 0.5835(5) 0.1389(4) 0.0376(16) Uani 1 1 d . . .
C35 C 0.2319(7) 0.5515(6) 0.1269(4) 0.0498(19) Uani 1 1 d . . .
H35 H 0.2219 0.5502 0.0814 0.060 Uiso 1 1 calc R . .
C36 C 0.1619(7) 0.5226(6) 0.1810(4) 0.051(2) Uani 1 1 d . . .
H36 H 0.1051 0.4991 0.1729 0.061 Uiso 1 1 calc R . .
C37 C 0.1747(6) 0.5279(5) 0.2486(4) 0.0409(17) Uani 1 1 d . . .
C38 C 0.1046(7) 0.5012(5) 0.3090(4) 0.0500(19) Uani 1 1 d . . .
H38 H 0.0472 0.4758 0.3048 0.060 Uiso 1 1 calc R . .
C39 C 0.1212(7) 0.5127(5) 0.3726(4) 0.052(2) Uani 1 1 d . . .
H39 H 0.0739 0.4972 0.4133 0.062 Uiso 1 1 calc R . .
C40 C 0.2096(7) 0.5477(5) 0.3771(4) 0.0459(18) Uani 1 1 d . . .
H40 H 0.2200 0.5549 0.4219 0.055 Uiso 1 1 calc R . .
N41 N 0.2799(5) 0.5715(4) 0.3224(3) 0.0409(14) Uani 1 1 d . . .
C42 C 0.2618(6) 0.5620(4) 0.2589(4) 0.0354(16) Uani 1 1 d . . .
N43 N 0.5523(5) 0.8125(4) 0.3286(3) 0.0339(13) Uani 1 1 d . . .
C44 C 0.4571(6) 0.8288(5) 0.3841(4) 0.0437(18) Uani 1 1 d . . .
H44 H 0.4420 0.7786 0.4073 0.052 Uiso 1 1 calc R . .
C45 C 0.3799(8) 0.9155(6) 0.4089(5) 0.064(2) Uani 1 1 d . . .
H45 H 0.3138 0.9235 0.4478 0.077 Uiso 1 1 calc R . .
C46 C 0.4012(10) 0.9902(6) 0.3758(6) 0.087(4) Uani 1 1 d . . .
C47 C 0.4978(10) 0.9729(6) 0.3187(6) 0.089(4) Uani 1 1 d . . .
H47 H 0.5149 1.0218 0.2945 0.107 Uiso 1 1 calc R . .
C48 C 0.5697(8) 0.8852(5) 0.2965(4) 0.058(2) Uani 1 1 d . . .
H48 H 0.6346 0.8759 0.2566 0.070 Uiso 1 1 calc R . .
C49 C 0.3233(14) 1.0872(7) 0.4038(8) 0.154(8) Uani 1 1 d . . .
H49A H 0.3680 1.1287 0.3891 0.232 Uiso 1 1 calc R . .
H49B H 0.2976 1.0901 0.4548 0.232 Uiso 1 1 calc R . .
H49C H 0.2549 1.1048 0.3852 0.232 Uiso 1 1 calc R . .
N50 N 0.7752(4) 0.5411(3) 0.2840(3) 0.0291(12) Uani 1 1 d . . .
C51 C 0.7561(6) 0.4820(5) 0.3329(4) 0.0395(16) Uani 1 1 d . . .
H51 H 0.6962 0.5043 0.3750 0.047 Uiso 1 1 calc R . .
C52 C 0.8206(7) 0.3901(5) 0.3239(4) 0.0468(19) Uani 1 1 d . . .
H52 H 0.8040 0.3515 0.3597 0.056 Uiso 1 1 calc R . .
C53 C 0.9094(6) 0.3540(5) 0.2628(4) 0.0411(17) Uani 1 1 d . . .
C54 C 0.9278(6) 0.4148(5) 0.2120(4) 0.0393(16) Uani 1 1 d . . .
H54 H 0.9860 0.3938 0.1690 0.047 Uiso 1 1 calc R . .
C55 C 0.8608(6) 0.5062(4) 0.2245(3) 0.0325(15) Uani 1 1 d . . .
H55 H 0.8760 0.5461 0.1894 0.039 Uiso 1 1 calc R . .
C56 C 0.9813(8) 0.2547(5) 0.2523(5) 0.062(2) Uani 1 1 d . . .
H56A H 1.0261 0.2398 0.2033 0.092 Uiso 1 1 calc R . .
H56B H 0.9292 0.2184 0.2650 0.092 Uiso 1 1 calc R . .
H56C H 1.0353 0.2413 0.2818 0.092 Uiso 1 1 calc R . .
N57 N 0.3680(5) 0.7661(4) 0.2283(3) 0.0357(13) Uani 1 1 d . . .
C58 C 0.2799(6) 0.7849(5) 0.2884(4) 0.0391(16) Uani 1 1 d . . .
H58 H 0.2732 0.7370 0.3175 0.047 Uiso 1 1 calc R . .
C59 C 0.2000(7) 0.8698(5) 0.3089(4) 0.054(2) Uani 1 1 d . . .
H59 H 0.1393 0.8787 0.3510 0.064 Uiso 1 1 calc R . .
C60 C 0.2066(9) 0.9422(6) 0.2695(6) 0.088(4) Uani 1 1 d . . .
C61 C 0.2990(10) 0.9244(7) 0.2103(7) 0.106(5) Uani 1 1 d . . .
H61 H 0.3102 0.9727 0.1829 0.128 Uiso 1 1 calc R . .
C62 C 0.3772(8) 0.8362(6) 0.1897(5) 0.069(3) Uani 1 1 d . . .
H62 H 0.4379 0.8259 0.1475 0.082 Uiso 1 1 calc R . .
C63 C 0.1196(12) 1.0369(8) 0.2896(9) 0.156(8) Uani 1 1 d . . .
H63A H 0.0873 1.0450 0.3403 0.233 Uiso 1 1 calc R . .
H63B H 0.0560 1.0456 0.2675 0.233 Uiso 1 1 calc R . .
H63C H 0.1591 1.0814 0.2739 0.233 Uiso 1 1 calc R . .
N64 N 0.5904(5) 0.4934(4) 0.1815(3) 0.0299(12) Uani 1 1 d . . .
C65 C 0.5594(6) 0.4312(4) 0.2228(3) 0.0355(16) Uani 1 1 d . . .
H65 H 0.4916 0.4515 0.2612 0.043 Uiso 1 1 calc R . .
C66 C 0.6213(7) 0.3394(5) 0.2122(4) 0.0449(18) Uani 1 1 d . . .
H66 H 0.5948 0.2986 0.2428 0.054 Uiso 1 1 calc R . .
C67 C 0.7222(7) 0.3064(5) 0.1569(4) 0.0449(18) Uani 1 1 d . . .
C68 C 0.7565(6) 0.3707(5) 0.1143(4) 0.0441(18) Uani 1 1 d . . .
H68 H 0.8250 0.3521 0.0763 0.053 Uiso 1 1 calc R . .
C69 C 0.6897(6) 0.4619(5) 0.1281(3) 0.0358(16) Uani 1 1 d . . .
H69 H 0.7146 0.5042 0.0986 0.043 Uiso 1 1 calc R . .
C70 C 0.7909(9) 0.2061(6) 0.1424(6) 0.079(3) Uani 1 1 d . . .
H70A H 0.7884 0.1771 0.1866 0.118 Uiso 1 1 calc R . .
H70B H 0.8723 0.1980 0.1173 0.118 Uiso 1 1 calc R . .
H70C H 0.7562 0.1784 0.1140 0.118 Uiso 1 1 calc R . .
P1 P 0.34264(15) 0.24644(12) 0.21808(9) 0.0534(5) Uiso 1 1 d G . .
F1 F 0.3189(3) 0.15332(16) 0.20807(19) 0.103(2) Uiso 1 1 d G . .
F2 F 0.3664(3) 0.33955(16) 0.22807(19) 0.0903(17) Uiso 1 1 d G . .
F3 F 0.2458(3) 0.2973(2) 0.17866(17) 0.0858(17) Uiso 1 1 d G . .
F4 F 0.4395(2) 0.1955(2) 0.25749(17) 0.0848(16) Uiso 1 1 d G . .
F5 F 0.4417(2) 0.2231(2) 0.14485(12) 0.101(2) Uiso 1 1 d G . .
F6 F 0.2436(2) 0.2698(2) 0.29128(12) 0.0936(18) Uiso 1 1 d G . .
P2 P 0.1119(4) 0.7738(3) 0.5144(2) 0.053(3) Uiso 0.60 1 d PG A 1
F7 F 0.1352(7) 0.7983(5) 0.5859(3) 0.084(4) Uiso 0.60 1 d PG A 1
F8 F 0.0886(6) 0.7493(5) 0.4429(3) 0.070(4) Uiso 0.60 1 d PG A 1
F9 F -0.0058(5) 0.7563(6) 0.5579(4) 0.111(4) Uiso 0.60 1 d PG A 1
F10 F 0.2296(5) 0.7912(5) 0.4709(4) 0.098(3) Uiso 0.60 1 d PG A 1
F11 F 0.1852(6) 0.6694(3) 0.5179(4) 0.083(3) Uiso 0.60 1 d PG A 1
F12 F 0.0387(7) 0.8782(3) 0.5109(4) 0.123(4) Uiso 0.60 1 d PG A 1
P2' P 0.1022(5) 0.7814(4) 0.5130(3) 0.050(4) Uiso 0.40 1 d PG B 2
F7' F 0.1099(11) 0.7990(7) 0.5904(4) 0.092(7) Uiso 0.40 1 d PG B 2
F8' F 0.0945(11) 0.7639(8) 0.4356(4) 0.099(8) Uiso 0.40 1 d PG B 2
F9' F -0.0370(5) 0.8310(7) 0.5376(6) 0.100(5) Uiso 0.40 1 d PG B 2
F10' F 0.2414(6) 0.7319(7) 0.4884(6) 0.117(6) Uiso 0.40 1 d PG B 2
F11' F 0.0840(11) 0.6863(5) 0.5334(6) 0.097(5) Uiso 0.40 1 d PG B 2
F12' F 0.1204(10) 0.8765(5) 0.4926(6) 0.080(4) Uiso 0.40 1 d PG B 2
P3 P 0.9946(8) 0.5118(5) 0.0019(4) 0.0306(11) Uiso 0.32 1 d PG C -1
F13 F 1.1285(8) 0.4925(7) 0.0016(5) 0.0706(16) Uiso 0.32 1 d PG C -1
F14 F 0.8607(8) 0.5310(7) 0.0022(5) 0.0706(16) Uiso 0.32 1 d PG C -1
F15 F 0.9518(10) 0.5651(6) 0.0773(5) 0.0706(16) Uiso 0.32 1 d PG C -1
F16 F 1.0374(10) 0.4584(6) -0.0734(5) 0.0706(16) Uiso 0.32 1 d PG C -1
F17 F 0.9964(10) 0.4191(5) 0.0385(5) 0.0706(16) Uiso 0.32 1 d PG C -1
F18 F 0.9928(10) 0.6044(5) -0.0346(5) 0.0706(16) Uiso 0.32 1 d PG C -1
P3' P 0.9846(10) 0.4990(9) -0.0043(6) 0.0306(11) Uiso 0.18 1 d PG D -2
F13' F 1.0635(14) 0.5520(12) 0.0156(9) 0.074(3) Uiso 0.18 1 d PG D -2
F14' F 0.9057(15) 0.4460(13) -0.0243(9) 0.074(3) Uiso 0.18 1 d PG D -2
F15' F 0.8788(13) 0.5491(12) 0.0622(7) 0.074(3) Uiso 0.18 1 d PG D -2
F16' F 1.0903(13) 0.4488(12) -0.0709(8) 0.074(3) Uiso 0.18 1 d PG D -2
F17' F 1.0331(15) 0.4185(11) 0.0425(8) 0.074(3) Uiso 0.18 1 d PG D -2
F18' F 0.9361(15) 0.5794(11) -0.0511(8) 0.074(3) Uiso 0.18 1 d PG D -2
P4 P 0.1585(5) 0.8854(4) 0.0632(3) 0.0461(19) Uiso 0.35 1 d PG E 1
F19 F 0.1127(12) 0.9439(7) 0.0031(5) 0.113(6) Uiso 0.35 1 d PG E 1
F20 F 0.2042(11) 0.8268(6) 0.1233(5) 0.096(5) Uiso 0.35 1 d PG E 1
F21 F 0.0277(6) 0.9191(7) 0.1140(6) 0.110(6) Uiso 0.35 1 d PG E 1
F22 F 0.2892(7) 0.8517(8) 0.0124(6) 0.136(9) Uiso 0.35 1 d PG E 1
F23 F 0.1826(9) 0.9704(5) 0.0919(5) 0.057(3) Uiso 0.35 1 d PG E 1
F24 F 0.1343(9) 0.8003(5) 0.0345(5) 0.058(3) Uiso 0.35 1 d PG E 1
O1 O 0.7995(14) 0.9711(11) 0.2030(8) 0.070(4) Uiso 0.40 1 d P F 2
O2 O 0.1141(15) 1.0189(11) 0.5646(9) 0.064(4) Uiso 0.35 1 d P G 2
O3 O 0.008(2) 0.9659(17) 0.0878(13) 0.061(6) Uiso 0.25 1 d P H 2
O4 O 0.170(2) 0.7976(17) 0.0660(14) 0.067(7) Uiso 0.25 1 d P H 2
C71 C 0.626(2) 0.0346(15) 0.1319(12) 0.062(6) Uiso 0.40 1 d P I 2
C72 C 0.243(2) 0.9601(17) 0.6611(13) 0.071(6) Uiso 0.40 1 d P J 2
C73 C 0.315(3) 0.886(3) 0.639(2) 0.066(10) Uiso 0.25 1 d P J 2
C74 C 0.479(4) 0.970(3) 0.045(3) 0.070(13) Uiso 0.20 1 d P . 2
C75 C 0.197(3) 0.922(2) -0.0109(17) 0.069(8) Uiso 0.30 1 d P H 2
C76 C 0.194(4) 0.864(3) 0.055(2) 0.068(11) Uiso 0.30 1 d P H 2
C77 C 0.116(3) 0.927(3) 0.0803(19) 0.054(9) Uiso 0.25 1 d P H 2
C78 C 0.114(4) 0.870(3) 0.139(3) 0.068(12) Uiso 0.20 1 d P H 2
C79 C 0.312(4) 0.841(3) 0.045(3) 0.067(11) Uiso 0.22 1 d P H 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
N11 Ru1 N17 79.3(2) . . ?
N11 Ru1 N50 91.5(2) . . ?
N17 Ru1 N50 93.1(2) . . ?
N11 Ru1 N43 93.0(2) . . ?
N17 Ru1 N43 91.8(2) . . ?
N50 Ru1 N43 173.9(2) . . ?
N11 Ru1 N1 79.4(2) . . ?
N17 Ru1 N1 158.6(2) . . ?
N50 Ru1 N1 88.7(2) . . ?
N43 Ru1 N1 88.1(2) . . ?
N11 Ru1 Cl 174.15(16) . . ?
N17 Ru1 Cl 95.74(15) . . ?
N50 Ru1 Cl 85.70(14) . . ?
N43 Ru1 Cl 90.18(16) . . ?
N1 Ru1 Cl 105.63(15) . . ?
N27 Ru2 N26 79.5(2) . . ?
N27 Ru2 N57 93.7(2) . . ?
N26 Ru2 N57 90.9(2) . . ?
N27 Ru2 N64 90.9(2) . . ?
N26 Ru2 N64 93.6(2) . . ?
N57 Ru2 N64 174.1(2) . . ?
N27 Ru2 N33 79.2(2) . . ?
N26 Ru2 N33 158.6(2) . . ?
N57 Ru2 N33 89.7(2) . . ?
N64 Ru2 N33 87.6(2) . . ?
N27 Ru2 Cl 174.93(17) . . ?
N26 Ru2 Cl 95.87(15) . . ?
N57 Ru2 Cl 88.40(15) . . ?
N64 Ru2 Cl 87.33(14) . . ?
N33 Ru2 Cl 105.50(15) . . ?
Ru2 Cl Ru1 99.67(6) . . ?
C10 N1 C2 118.0(5) . . ?
C10 N1 Ru1 112.0(4) . . ?
C2 N1 Ru1 130.0(4) . . ?
N3 C2 N1 115.0(6) . . ?
N3 C2 C7 123.2(6) . . ?
N1 C2 C7 121.7(6) . . ?
C4 N3 C2 117.7(6) . . ?
N3 C4 C5 123.5(8) . . ?
C6 C5 C4 119.1(8) . . ?
C5 C6 C7 119.4(7) . . ?
C8 C7 C6 124.2(7) . . ?
C8 C7 C2 118.8(7) . . ?
C6 C7 C2 117.1(7) . . ?
C9 C8 C7 119.1(7) . . ?
C8 C9 C10 120.3(7) . . ?
N1 C10 C9 122.1(7) . . ?
N1 C10 C12 116.0(6) . . ?
C9 C10 C12 121.9(7) . . ?
C12 N11 C16 121.2(6) . . ?
C12 N11 Ru1 119.7(5) . . ?
C16 N11 Ru1 118.9(4) . . ?
N11 C12 C13 120.4(6) . . ?
N11 C12 C10 112.7(6) . . ?
C13 C12 C10 126.9(6) . . ?
C14 C13 C12 118.6(7) . . ?
C13 C14 C15 120.5(7) . . ?
C16 C15 C14 119.8(7) . . ?
N11 C16 C15 119.1(6) . . ?
N11 C16 C18 112.4(6) . . ?
C15 C16 C18 128.5(6) . . ?
C18 N17 N26 120.4(5) . . ?
C18 N17 Ru1 115.4(4) . . ?
N26 N17 Ru1 124.2(4) . . ?
N17 C18 C19 121.2(6) . . ?
N17 C18 C16 113.1(5) . . ?
C19 C18 C16 125.6(6) . . ?
C20 C19 C24 118.5(6) . . ?
C20 C19 C18 123.6(7) . . ?
C24 C19 C18 117.7(6) . . ?
C21 C20 C19 120.4(7) . . ?
C20 C21 C22 121.1(8) . . ?
C23 C22 C21 119.4(7) . . ?
C22 C23 C24 122.1(8) . . ?
C23 C24 C19 118.2(6) . . ?
C23 C24 C25 124.5(7) . . ?
C19 C24 C25 117.1(6) . . ?
N26 C25 C24 121.9(6) . . ?
N26 C25 C28 112.6(6) . . ?
C24 C25 C28 125.4(6) . . ?
C25 N26 N17 119.8(5) . . ?
C25 N26 Ru2 115.6(4) . . ?
N17 N26 Ru2 124.5(4) . . ?
C32 N27 C28 122.0(6) . . ?
C32 N27 Ru2 119.5(5) . . ?
C28 N27 Ru2 118.2(4) . . ?
N27 C28 C29 118.8(6) . . ?
N27 C28 C25 113.0(5) . . ?
C29 C28 C25 128.1(6) . . ?
C30 C29 C28 119.8(7) . . ?
C29 C30 C31 119.7(7) . . ?
C32 C31 C30 118.9(7) . . ?
N27 C32 C31 120.2(7) . . ?
N27 C32 C34 113.9(6) . . ?
C31 C32 C34 125.8(7) . . ?
C34 N33 C42 117.6(6) . . ?
C34 N33 Ru2 111.6(4) . . ?
C42 N33 Ru2 130.8(4) . . ?
N33 C34 C35 122.4(7) . . ?
N33 C34 C32 115.8(6) . . ?
C35 C34 C32 121.8(6) . . ?
C36 C35 C34 119.9(7) . . ?
C35 C36 C37 119.6(7) . . ?
C36 C37 C42 119.0(7) . . ?
C36 C37 C38 124.0(7) . . ?
C42 C37 C38 117.0(7) . . ?
C39 C38 C37 119.2(7) . . ?
C38 C39 C40 119.3(7) . . ?
N41 C40 C39 124.3(7) . . ?
C40 N41 C42 116.7(6) . . ?
N41 C42 N33 114.9(6) . . ?
N41 C42 C37 123.6(6) . . ?
N33 C42 C37 121.5(6) . . ?
C48 N43 C44 116.5(6) . . ?
C48 N43 Ru1 123.9(5) . . ?
C44 N43 Ru1 119.5(5) . . ?
N43 C44 C45 123.4(7) . . ?
C44 C45 C46 119.1(8) . . ?
C47 C46 C45 117.0(8) . . ?
C47 C46 C49 121.8(9) . . ?
C45 C46 C49 121.2(9) . . ?
C46 C47 C48 120.8(9) . . ?
N43 C48 C47 123.1(8) . . ?
C51 N50 C55 116.6(6) . . ?
C51 N50 Ru1 119.8(4) . . ?
C55 N50 Ru1 123.5(4) . . ?
N50 C51 C52 122.8(7) . . ?
C53 C52 C51 120.8(7) . . ?
C54 C53 C52 116.3(6) . . ?
C54 C53 C56 122.0(7) . . ?
C52 C53 C56 121.6(7) . . ?
C53 C54 C55 120.1(7) . . ?
N50 C55 C54 123.4(6) . . ?
C62 N57 C58 116.7(6) . . ?
C62 N57 Ru2 123.2(5) . . ?
C58 N57 Ru2 120.1(4) . . ?
N57 C58 C59 123.1(7) . . ?
C58 C59 C60 121.1(8) . . ?
C59 C60 C61 116.0(8) . . ?
C59 C60 C63 122.9(10) . . ?
C61 C60 C63 121.1(10) . . ?
C60 C61 C62 121.5(9) . . ?
N57 C62 C61 121.6(8) . . ?
C65 N64 C69 116.4(6) . . ?
C65 N64 Ru2 120.0(4) . . ?
C69 N64 Ru2 123.6(4) . . ?
N64 C65 C66 123.5(6) . . ?
C67 C66 C65 120.4(7) . . ?
C66 C67 C68 116.6(7) . . ?
C66 C67 C70 122.2(8) . . ?
C68 C67 C70 121.3(7) . . ?
C69 C68 C67 119.7(7) . . ?
N64 C69 C68 123.4(7) . . ?
F6 P1 F4 90.0 . . ?
F6 P1 F2 90.0 . . ?
F4 P1 F2 90.0 . . ?
F6 P1 F3 90.0 . . ?
F4 P1 F3 180.0 . . ?
F2 P1 F3 90.0 . . ?
F6 P1 F5 180.0 . . ?
F4 P1 F5 90.0 . . ?
F2 P1 F5 90.0 . . ?
F3 P1 F5 90.0 . . ?
F6 P1 F1 90.0 . . ?
F4 P1 F1 90.0 . . ?
F2 P1 F1 180.0 . . ?
F3 P1 F1 90.0 . . ?
F5 P1 F1 90.0 . . ?
F7 P2 F10 90.0 . . ?
F7 P2 F8 180.0 . . ?
F10 P2 F8 90.0 . . ?
F7 P2 F9 90.0 . . ?
F10 P2 F9 180.0 . . ?
F8 P2 F9 90.0 . . ?
F7 P2 F12 90.0 . . ?
F10 P2 F12 90.0 . . ?
F8 P2 F12 90.0 . . ?
F9 P2 F12 90.0 . . ?
F7 P2 F11 90.0 . . ?
F10 P2 F11 90.0 . . ?
F8 P2 F11 90.0 . . ?
F9 P2 F11 90.0 . . ?
F12 P2 F11 180.0 . . ?
F7' P2' F11' 90.0 . . ?
F7' P2' F12' 90.0 . . ?
F11' P2' F12' 180.0 . . ?
F7' P2' F10' 90.0 . . ?
F11' P2' F10' 90.0 . . ?
F12' P2' F10' 90.0 . . ?
F7' P2' F9' 90.0 . . ?
F11' P2' F9' 90.0 . . ?
F12' P2' F9' 90.0 . . ?
F10' P2' F9' 180.0 . . ?
F7' P2' F8' 180.0 . . ?
F11' P2' F8' 90.0 . . ?
F12' P2' F8' 90.0 . . ?
F10' P2' F8' 90.0 . . ?
F9' P2' F8' 90.0 . . ?
F17 P3 F15 90.0 . . ?
F17 P3 F14 90.0 . . ?
F15 P3 F14 90.0 . . ?
F17 P3 F16 90.0 . . ?
F15 P3 F16 180.0 . . ?
F14 P3 F16 90.0 . . ?
F17 P3 F18 180.0(6) . . ?
F15 P3 F18 90.0 . . ?
F14 P3 F18 90.0 . . ?
F16 P3 F18 90.0 . . ?
F17 P3 F13 90.0 . . ?
F15 P3 F13 90.0 . . ?
F14 P3 F13 180.0 . . ?
F16 P3 F13 90.0 . . ?
F18 P3 F13 90.0 . . ?
F15' P3' F16' 180.0 . . ?
F15' P3' F18' 90.0 . . ?
F16' P3' F18' 90.0 . . ?
F15' P3' F14' 90.0 . . ?
F16' P3' F14' 90.0 . . ?
F18' P3' F14' 90.0 . . ?
F15' P3' F13' 90.0 . . ?
F16' P3' F13' 90.0 . . ?
F18' P3' F13' 90.0 . . ?
F14' P3' F13' 180.0 . . ?
F15' P3' F17' 90.0 . . ?
F16' P3' F17' 90.0 . . ?
F18' P3' F17' 180.0 . . ?
F14' P3' F17' 90.0 . . ?
F13' P3' F17' 90.0 . . ?
F20 P4 F23 90.0 . . ?
F20 P4 F22 90.0 . . ?
F23 P4 F22 90.0 . . ?
F20 P4 F21 90.0 . . ?
F23 P4 F21 90.0 . . ?
F22 P4 F21 180.0 . . ?
F20 P4 F19 180.0 . . ?
F23 P4 F19 90.0 . . ?
F22 P4 F19 90.0 . . ?
F21 P4 F19 90.0 . . ?
F20 P4 F24 90.0 . . ?
F23 P4 F24 180.0 . . ?
F22 P4 F24 90.0 . . ?
F21 P4 F24 90.0 . . ?
F19 P4 F24 90.0 . . ?
C76 O4 C78 69(3) . . ?
C76 O4 C77 34(3) . . ?
C78 O4 C77 47(2) . . ?
C76 C75 C77 39(2) . . ?
C77 C76 O4 113(4) . . ?
C77 C76 C79 132(4) . . ?
O4 C76 C79 108(4) . . ?
C77 C76 C75 81(3) . . ?
O4 C76 C75 131(4) . . ?
C79 C76 C75 92(3) . . ?
C77 C76 C78 58(3) . . ?
O4 C76 C78 71(3) . . ?
C79 C76 C78 116(4) . . ?
C75 C76 C78 140(3) . . ?
C76 C77 O3 143(4) . . ?
C76 C77 C78 80(3) . . ?
O3 C77 C78 101(3) . . ?
C76 C77 C75 60(3) . . ?
O3 C77 C75 110(3) . . ?
C78 C77 C75 140(3) . . ?
C76 C77 O4 34(2) . . ?
O3 C77 O4 115(3) . . ?
C78 C77 O4 59(2) . . ?
C75 C77 O4 84(2) . . ?
C77 C78 C76 42(2) . . ?
C77 C78 O4 74(3) . . ?
C76 C78 O4 39.8(18) . . ?
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 N11 1.934(5) . ?
Ru1 N17 2.037(5) . ?
Ru1 N50 2.092(5) . ?
Ru1 N43 2.096(5) . ?
Ru1 N1 2.116(5) . ?
Ru1 Cl 2.4057(17) . ?
Ru2 N27 1.941(5) . ?
Ru2 N26 2.032(5) . ?
Ru2 N57 2.097(5) . ?
Ru2 N64 2.107(5) . ?
Ru2 N33 2.133(5) . ?
Ru2 Cl 2.3976(16) . ?
N1 C10 1.349(9) . ?
N1 C2 1.374(8) . ?
C2 N3 1.353(9) . ?
C2 C7 1.427(9) . ?
N3 C4 1.318(9) . ?
C4 C5 1.414(11) . ?
C5 C6 1.370(12) . ?
C6 C7 1.403(11) . ?
C7 C8 1.393(11) . ?
C8 C9 1.366(10) . ?
C9 C10 1.414(9) . ?
C10 C12 1.473(10) . ?
N11 C12 1.358(8) . ?
N11 C16 1.366(8) . ?
C12 C13 1.391(10) . ?
C13 C14 1.376(11) . ?
C14 C15 1.383(10) . ?
C15 C16 1.386(10) . ?
C16 C18 1.473(9) . ?
N17 C18 1.350(8) . ?
N17 N26 1.375(7) . ?
C18 C19 1.431(9) . ?
C19 C20 1.415(10) . ?
C19 C24 1.420(10) . ?
C20 C21 1.361(11) . ?
C21 C22 1.389(12) . ?
C22 C23 1.356(11) . ?
C23 C24 1.403(10) . ?
C24 C25 1.424(10) . ?
C25 N26 1.355(8) . ?
C25 C28 1.476(9) . ?
N27 C32 1.341(9) . ?
N27 C28 1.360(9) . ?
C28 C29 1.392(9) . ?
C29 C30 1.376(11) . ?
C30 C31 1.393(12) . ?
C31 C32 1.383(10) . ?
C32 C34 1.469(10) . ?
N33 C34 1.352(8) . ?
N33 C42 1.378(8) . ?
C34 C35 1.404(10) . ?
C35 C36 1.356(11) . ?
C36 C37 1.392(11) . ?
C37 C42 1.408(10) . ?
C37 C38 1.419(11) . ?
C38 C39 1.348(11) . ?
C39 C40 1.395(11) . ?
C40 N41 1.326(9) . ?
N41 C42 1.347(9) . ?
N43 C48 1.332(9) . ?
N43 C44 1.339(9) . ?
C44 C45 1.383(11) . ?
C45 C46 1.382(13) . ?
C46 C47 1.367(13) . ?
C46 C49 1.522(13) . ?
C47 C48 1.369(12) . ?
N50 C51 1.345(8) . ?
N50 C55 1.341(8) . ?
C51 C52 1.379(10) . ?
C52 C53 1.383(10) . ?
C53 C54 1.387(10) . ?
C53 C56 1.496(10) . ?
C54 C55 1.380(9) . ?
N57 C62 1.331(10) . ?
N57 C58 1.347(9) . ?
C58 C59 1.359(10) . ?
C59 C60 1.364(12) . ?
C60 C61 1.363(14) . ?
C60 C63 1.501(13) . ?
C61 C62 1.390(12) . ?
N64 C65 1.335(8) . ?
N64 C69 1.348(8) . ?
C65 C66 1.372(10) . ?
C66 C67 1.383(11) . ?
C67 C68 1.389(11) . ?
C67 C70 1.503(11) . ?
C68 C69 1.378(10) . ?
P1 F6 1.5898 . ?
P1 F4 1.5899 . ?
P1 F2 1.5899 . ?
P1 F3 1.5901 . ?
P1 F5 1.5902 . ?
P1 F1 1.5902 . ?
P2 F7 1.5898 . ?
P2 F10 1.5899 . ?
P2 F8 1.5900 . ?
P2 F9 1.5900 . ?
P2 F12 1.5900 . ?
P2 F11 1.5901 . ?
P2' F7' 1.5898 . ?
P2' F11' 1.5900 . ?
P2' F12' 1.5900 . ?
P2' F10' 1.5900 . ?
P2' F9' 1.5901 . ?
P2' F8' 1.5901 . ?
P3 F17 1.5897 . ?
P3 F15 1.5898 . ?
P3 F14 1.5900 . ?
P3 F16 1.5901 . ?
P3 F18 1.5901 . ?
P3 F13 1.5901 . ?
P3' F15' 1.5899 . ?
P3' F16' 1.5899 . ?
P3' F18' 1.5899 . ?
P3' F14' 1.5900 . ?
P3' F13' 1.5901 . ?
P3' F17' 1.5902 . ?
P4 F20 1.5898 . ?
P4 F23 1.5899 . ?
P4 F22 1.5900 . ?
P4 F21 1.5900 . ?
P4 F19 1.5901 . ?
P4 F24 1.5901 . ?
O3 C77 1.25(4) . ?
O4 C76 1.15(4) . ?
O4 C78 1.70(5) . ?
O4 C77 1.91(4) . ?
C72 C73 1.21(4) . ?
C74 C74 2.00(10) 2_675 ?
C75 C76 1.58(5) . ?
C75 C77 1.80(5) . ?
C76 C77 1.14(5) . ?
C76 C79 1.36(6) . ?
C76 C78 1.68(6) . ?
C77 C78 1.45(6) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N27 Ru2 Cl Ru1 24.7(19) . . . . ?
N26 Ru2 Cl Ru1 1.34(15) . . . . ?
N57 Ru2 Cl Ru1 -89.35(16) . . . . ?
N64 Ru2 Cl Ru1 94.69(15) . . . . ?
N33 Ru2 Cl Ru1 -178.55(15) . . . . ?
N11 Ru1 Cl Ru2 -32.1(16) . . . . ?
N17 Ru1 Cl Ru2 -1.13(15) . . . . ?
N50 Ru1 Cl Ru2 -93.78(15) . . . . ?
N43 Ru1 Cl Ru2 90.67(15) . . . . ?
N1 Ru1 Cl Ru2 178.79(15) . . . . ?
N11 Ru1 N1 C10 -1.6(4) . . . . ?
N17 Ru1 N1 C10 -4.9(8) . . . . ?
N50 Ru1 N1 C10 90.2(4) . . . . ?
N43 Ru1 N1 C10 -95.0(5) . . . . ?
Cl Ru1 N1 C10 175.4(4) . . . . ?
N11 Ru1 N1 C2 176.6(6) . . . . ?
N17 Ru1 N1 C2 173.3(5) . . . . ?
N50 Ru1 N1 C2 -91.6(6) . . . . ?
N43 Ru1 N1 C2 83.2(6) . . . . ?
Cl Ru1 N1 C2 -6.5(6) . . . . ?
C10 N1 C2 N3 -178.5(6) . . . . ?
Ru1 N1 C2 N3 3.5(9) . . . . ?
C10 N1 C2 C7 1.1(9) . . . . ?
Ru1 N1 C2 C7 -177.0(5) . . . . ?
N1 C2 N3 C4 -179.4(6) . . . . ?
C7 C2 N3 C4 1.0(11) . . . . ?
C2 N3 C4 C5 0.1(12) . . . . ?
N3 C4 C5 C6 -0.7(13) . . . . ?
C4 C5 C6 C7 0.3(13) . . . . ?
C5 C6 C7 C8 -178.7(8) . . . . ?
C5 C6 C7 C2 0.7(11) . . . . ?
N3 C2 C7 C8 178.0(7) . . . . ?
N1 C2 C7 C8 -1.5(10) . . . . ?
N3 C2 C7 C6 -1.4(10) . . . . ?
N1 C2 C7 C6 179.1(6) . . . . ?
C6 C7 C8 C9 179.8(7) . . . . ?
C2 C7 C8 C9 0.4(10) . . . . ?
C7 C8 C9 C10 1.0(11) . . . . ?
C2 N1 C10 C9 0.4(9) . . . . ?
Ru1 N1 C10 C9 178.8(5) . . . . ?
C2 N1 C10 C12 -178.9(6) . . . . ?
Ru1 N1 C10 C12 -0.4(7) . . . . ?
C8 C9 C10 N1 -1.4(11) . . . . ?
C8 C9 C10 C12 177.7(7) . . . . ?
N17 Ru1 N11 C12 -177.6(5) . . . . ?
N50 Ru1 N11 C12 -84.8(5) . . . . ?
N43 Ru1 N11 C12 91.2(5) . . . . ?
N1 Ru1 N11 C12 3.6(5) . . . . ?
Cl Ru1 N11 C12 -146.1(14) . . . . ?
N17 Ru1 N11 C16 -2.5(5) . . . . ?
N50 Ru1 N11 C16 90.4(5) . . . . ?
N43 Ru1 N11 C16 -93.7(5) . . . . ?
N1 Ru1 N11 C16 178.7(5) . . . . ?
Cl Ru1 N11 C16 29.0(19) . . . . ?
C16 N11 C12 C13 -0.7(10) . . . . ?
Ru1 N11 C12 C13 174.3(5) . . . . ?
C16 N11 C12 C10 -179.8(6) . . . . ?
Ru1 N11 C12 C10 -4.8(7) . . . . ?
N1 C10 C12 N11 3.2(8) . . . . ?
C9 C10 C12 N11 -176.0(6) . . . . ?
N1 C10 C12 C13 -175.8(7) . . . . ?
C9 C10 C12 C13 5.0(11) . . . . ?
N11 C12 C13 C14 -3.4(10) . . . . ?
C10 C12 C13 C14 175.5(7) . . . . ?
C12 C13 C14 C15 3.0(11) . . . . ?
C13 C14 C15 C16 1.6(11) . . . . ?
C12 N11 C16 C15 5.3(9) . . . . ?
Ru1 N11 C16 C15 -169.7(5) . . . . ?
C12 N11 C16 C18 -177.0(5) . . . . ?
Ru1 N11 C16 C18 8.0(7) . . . . ?
C14 C15 C16 N11 -5.7(10) . . . . ?
C14 C15 C16 C18 177.0(7) . . . . ?
N11 Ru1 N17 C18 -4.1(4) . . . . ?
N50 Ru1 N17 C18 -95.1(4) . . . . ?
N43 Ru1 N17 C18 88.6(5) . . . . ?
N1 Ru1 N17 C18 -0.9(8) . . . . ?
Cl Ru1 N17 C18 178.9(4) . . . . ?
N11 Ru1 N17 N26 177.4(5) . . . . ?
N50 Ru1 N17 N26 86.5(5) . . . . ?
N43 Ru1 N17 N26 -89.9(5) . . . . ?
N1 Ru1 N17 N26 -179.3(5) . . . . ?
Cl Ru1 N17 N26 0.5(4) . . . . ?
N26 N17 C18 C19 12.2(9) . . . . ?
Ru1 N17 C18 C19 -166.3(5) . . . . ?
N26 N17 C18 C16 -172.2(5) . . . . ?
Ru1 N17 C18 C16 9.3(7) . . . . ?
N11 C16 C18 N17 -11.0(8) . . . . ?
C15 C16 C18 N17 166.4(7) . . . . ?
N11 C16 C18 C19 164.4(6) . . . . ?
C15 C16 C18 C19 -18.2(11) . . . . ?
N17 C18 C19 C20 164.1(7) . . . . ?
C16 C18 C19 C20 -10.9(11) . . . . ?
N17 C18 C19 C24 -11.4(10) . . . . ?
C16 C18 C19 C24 173.5(6) . . . . ?
C24 C19 C20 C21 -2.5(12) . . . . ?
C18 C19 C20 C21 -178.1(8) . . . . ?
C19 C20 C21 C22 3.2(14) . . . . ?
C20 C21 C22 C23 -0.6(14) . . . . ?
C21 C22 C23 C24 -2.6(14) . . . . ?
C22 C23 C24 C19 3.2(12) . . . . ?
C22 C23 C24 C25 178.0(8) . . . . ?
C20 C19 C24 C23 -0.6(10) . . . . ?
C18 C19 C24 C23 175.2(7) . . . . ?
C20 C19 C24 C25 -175.8(7) . . . . ?
C18 C19 C24 C25 0.0(9) . . . . ?
C23 C24 C25 N26 -163.9(7) . . . . ?
C19 C24 C25 N26 11.0(10) . . . . ?
C23 C24 C25 C28 11.0(11) . . . . ?
C19 C24 C25 C28 -174.1(6) . . . . ?
C24 C25 N26 N17 -10.9(9) . . . . ?
C28 C25 N26 N17 173.6(5) . . . . ?
C24 C25 N26 Ru2 166.1(5) . . . . ?
C28 C25 N26 Ru2 -9.4(7) . . . . ?
C18 N17 N26 C25 -1.0(8) . . . . ?
Ru1 N17 N26 C25 177.4(4) . . . . ?
C18 N17 N26 Ru2 -177.7(4) . . . . ?
Ru1 N17 N26 Ru2 0.7(6) . . . . ?
N27 Ru2 N26 C25 3.8(4) . . . . ?
N57 Ru2 N26 C25 -89.8(4) . . . . ?
N64 Ru2 N26 C25 94.1(4) . . . . ?
N33 Ru2 N26 C25 1.5(8) . . . . ?
Cl Ru2 N26 C25 -178.2(4) . . . . ?
N27 Ru2 N26 N17 -179.4(5) . . . . ?
N57 Ru2 N26 N17 87.0(5) . . . . ?
N64 Ru2 N26 N17 -89.1(5) . . . . ?
N33 Ru2 N26 N17 178.3(5) . . . . ?
Cl Ru2 N26 N17 -1.4(4) . . . . ?
N26 Ru2 N27 C32 178.1(5) . . . . ?
N57 Ru2 N27 C32 -91.7(5) . . . . ?
N64 Ru2 N27 C32 84.6(5) . . . . ?
N33 Ru2 N27 C32 -2.8(5) . . . . ?
Cl Ru2 N27 C32 154.5(16) . . . . ?
N26 Ru2 N27 C28 3.3(5) . . . . ?
N57 Ru2 N27 C28 93.5(5) . . . . ?
N64 Ru2 N27 C28 -90.2(5) . . . . ?
N33 Ru2 N27 C28 -177.6(5) . . . . ?
Cl Ru2 N27 C28 -20(2) . . . . ?
C32 N27 C28 C29 -5.9(10) . . . . ?
Ru2 N27 C28 C29 168.8(5) . . . . ?
C32 N27 C28 C25 176.2(6) . . . . ?
Ru2 N27 C28 C25 -9.2(7) . . . . ?
N26 C25 C28 N27 11.8(8) . . . . ?
C24 C25 C28 N27 -163.5(6) . . . . ?
N26 C25 C28 C29 -165.9(7) . . . . ?
C24 C25 C28 C29 18.8(11) . . . . ?
N27 C28 C29 C30 7.2(11) . . . . ?
C25 C28 C29 C30 -175.2(7) . . . . ?
C28 C29 C30 C31 -2.8(13) . . . . ?
C29 C30 C31 C32 -2.9(13) . . . . ?
C28 N27 C32 C31 0.1(11) . . . . ?
Ru2 N27 C32 C31 -174.5(6) . . . . ?
C28 N27 C32 C34 177.3(6) . . . . ?
Ru2 N27 C32 C34 2.7(8) . . . . ?
C30 C31 C32 N27 4.4(12) . . . . ?
C30 C31 C32 C34 -172.6(8) . . . . ?
N27 Ru2 N33 C34 2.2(4) . . . . ?
N26 Ru2 N33 C34 4.6(8) . . . . ?
N57 Ru2 N33 C34 96.0(5) . . . . ?
N64 Ru2 N33 C34 -89.2(4) . . . . ?
Cl Ru2 N33 C34 -175.7(4) . . . . ?
N27 Ru2 N33 C42 -179.8(6) . . . . ?
N26 Ru2 N33 C42 -177.5(5) . . . . ?
N57 Ru2 N33 C42 -86.0(6) . . . . ?
N64 Ru2 N33 C42 88.8(6) . . . . ?
Cl Ru2 N33 C42 2.2(6) . . . . ?
C42 N33 C34 C35 -1.8(10) . . . . ?
Ru2 N33 C34 C35 176.5(6) . . . . ?
C42 N33 C34 C32 -179.7(6) . . . . ?
Ru2 N33 C34 C32 -1.5(7) . . . . ?
N27 C32 C34 N33 -0.6(9) . . . . ?
C31 C32 C34 N33 176.5(7) . . . . ?
N27 C32 C34 C35 -178.6(7) . . . . ?
C31 C32 C34 C35 -1.5(12) . . . . ?
N33 C34 C35 C36 -0.9(12) . . . . ?
C32 C34 C35 C36 176.9(7) . . . . ?
C34 C35 C36 C37 2.3(12) . . . . ?
C35 C36 C37 C42 -1.0(11) . . . . ?
C35 C36 C37 C38 178.8(8) . . . . ?
C36 C37 C38 C39 -177.4(7) . . . . ?
C42 C37 C38 C39 2.4(11) . . . . ?
C37 C38 C39 C40 -2.1(12) . . . . ?
C38 C39 C40 N41 0.3(12) . . . . ?
C39 C40 N41 C42 1.1(11) . . . . ?
C40 N41 C42 N33 179.7(6) . . . . ?
C40 N41 C42 C37 -0.7(10) . . . . ?
C34 N33 C42 N41 -177.4(6) . . . . ?
Ru2 N33 C42 N41 4.8(9) . . . . ?
C34 N33 C42 C37 3.1(9) . . . . ?
Ru2 N33 C42 C37 -174.8(5) . . . . ?
C36 C37 C42 N41 178.7(7) . . . . ?
C38 C37 C42 N41 -1.1(10) . . . . ?
C36 C37 C42 N33 -1.7(10) . . . . ?
C38 C37 C42 N33 178.5(6) . . . . ?
N11 Ru1 N43 C48 35.3(7) . . . . ?
N17 Ru1 N43 C48 -44.0(6) . . . . ?
N50 Ru1 N43 C48 173.2(17) . . . . ?
N1 Ru1 N43 C48 114.6(6) . . . . ?
Cl Ru1 N43 C48 -139.7(6) . . . . ?
N11 Ru1 N43 C44 -140.3(5) . . . . ?
N17 Ru1 N43 C44 140.4(5) . . . . ?
N50 Ru1 N43 C44 -2(2) . . . . ?
N1 Ru1 N43 C44 -61.0(5) . . . . ?
Cl Ru1 N43 C44 44.6(5) . . . . ?
C48 N43 C44 C45 -0.9(12) . . . . ?
Ru1 N43 C44 C45 175.1(7) . . . . ?
N43 C44 C45 C46 -0.6(15) . . . . ?
C44 C45 C46 C47 1.3(18) . . . . ?
C44 C45 C46 C49 -176.2(12) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C49 C46 C47 C48 176.9(13) . . . . ?
C44 N43 C48 C47 1.7(13) . . . . ?
Ru1 N43 C48 C47 -174.0(8) . . . . ?
C46 C47 C48 N43 -1.0(19) . . . . ?
N11 Ru1 N50 C51 129.0(5) . . . . ?
N17 Ru1 N50 C51 -151.7(5) . . . . ?
N43 Ru1 N50 C51 -9(2) . . . . ?
N1 Ru1 N50 C51 49.6(5) . . . . ?
Cl Ru1 N50 C51 -56.1(5) . . . . ?
N11 Ru1 N50 C55 -53.3(5) . . . . ?
N17 Ru1 N50 C55 26.0(5) . . . . ?
N43 Ru1 N50 C55 168.9(18) . . . . ?
N1 Ru1 N50 C55 -132.6(5) . . . . ?
Cl Ru1 N50 C55 121.6(5) . . . . ?
C55 N50 C51 C52 0.5(10) . . . . ?
Ru1 N50 C51 C52 178.4(6) . . . . ?
N50 C51 C52 C53 -0.2(12) . . . . ?
C51 C52 C53 C54 -0.8(11) . . . . ?
C51 C52 C53 C56 179.4(7) . . . . ?
C52 C53 C54 C55 1.4(10) . . . . ?
C56 C53 C54 C55 -178.8(7) . . . . ?
C51 N50 C55 C54 0.1(9) . . . . ?
Ru1 N50 C55 C54 -177.7(5) . . . . ?
C53 C54 C55 N50 -1.0(11) . . . . ?
N27 Ru2 N57 C62 -44.0(7) . . . . ?
N26 Ru2 N57 C62 35.6(7) . . . . ?
N64 Ru2 N57 C62 174.8(18) . . . . ?
N33 Ru2 N57 C62 -123.1(7) . . . . ?
Cl Ru2 N57 C62 131.4(7) . . . . ?
N27 Ru2 N57 C58 136.6(5) . . . . ?
N26 Ru2 N57 C58 -143.9(5) . . . . ?
N64 Ru2 N57 C58 -5(2) . . . . ?
N33 Ru2 N57 C58 57.5(5) . . . . ?
Cl Ru2 N57 C58 -48.1(5) . . . . ?
C62 N57 C58 C59 2.3(11) . . . . ?
Ru2 N57 C58 C59 -178.2(6) . . . . ?
N57 C58 C59 C60 -1.3(14) . . . . ?
C58 C59 C60 C61 -1.8(18) . . . . ?
C58 C59 C60 C63 179.2(12) . . . . ?
C59 C60 C61 C62 4(2) . . . . ?
C63 C60 C61 C62 -177.2(14) . . . . ?
C58 N57 C62 C61 -0.4(15) . . . . ?
Ru2 N57 C62 C61 -179.8(9) . . . . ?
C60 C61 C62 N57 -3(2) . . . . ?
N27 Ru2 N64 C65 -128.6(5) . . . . ?
N26 Ru2 N64 C65 151.9(5) . . . . ?
N57 Ru2 N64 C65 13(2) . . . . ?
N33 Ru2 N64 C65 -49.5(5) . . . . ?
Cl Ru2 N64 C65 56.1(5) . . . . ?
N27 Ru2 N64 C69 49.6(5) . . . . ?
N26 Ru2 N64 C69 -30.0(5) . . . . ?
N57 Ru2 N64 C69 -169.1(18) . . . . ?
N33 Ru2 N64 C69 128.7(5) . . . . ?
Cl Ru2 N64 C69 -125.7(5) . . . . ?
C69 N64 C65 C66 -1.5(10) . . . . ?
Ru2 N64 C65 C66 176.9(5) . . . . ?
N64 C65 C66 C67 0.6(11) . . . . ?
C65 C66 C67 C68 0.6(11) . . . . ?
C65 C66 C67 C70 -178.5(8) . . . . ?
C66 C67 C68 C69 -0.8(11) . . . . ?
C70 C67 C68 C69 178.3(8) . . . . ?
C65 N64 C69 C68 1.2(9) . . . . ?
Ru2 N64 C69 C68 -177.0(5) . . . . ?
C67 C68 C69 N64 -0.1(11) . . . . ?
C78 O4 C76 C77 -42(4) . . . . ?
C78 O4 C76 C79 112(4) . . . . ?
C77 O4 C76 C79 154(6) . . . . ?
C78 O4 C76 C75 -140(5) . . . . ?
C77 O4 C76 C75 -98(6) . . . . ?
C77 O4 C76 C78 42(4) . . . . ?
C77 C75 C76 O4 112(6) . . . . ?
C77 C75 C76 C79 -132(4) . . . . ?
C77 C75 C76 C78 2(4) . . . . ?
O4 C76 C77 O3 -47(8) . . . . ?
C79 C76 C77 O3 168(5) . . . . ?
C75 C76 C77 O3 84(6) . . . . ?
C78 C76 C77 O3 -95(6) . . . . ?
O4 C76 C77 C78 48(4) . . . . ?
C79 C76 C77 C78 -97(6) . . . . ?
C75 C76 C77 C78 179(3) . . . . ?
O4 C76 C77 C75 -131(4) . . . . ?
C79 C76 C77 C75 84(5) . . . . ?
C78 C76 C77 C75 -179(3) . . . . ?
C79 C76 C77 O4 -145(8) . . . . ?
C75 C76 C77 O4 131(4) . . . . ?
C78 C76 C77 O4 -48(4) . . . . ?
C76 C75 C77 O3 -140(4) . . . . ?
C76 C75 C77 C78 -2(5) . . . . ?
C76 C75 C77 O4 -25(3) . . . . ?
C78 O4 C77 C76 122(5) . . . . ?
C76 O4 C77 O3 151(5) . . . . ?
C78 O4 C77 O3 -88(4) . . . . ?
C76 O4 C77 C78 -122(5) . . . . ?
C76 O4 C77 C75 41(4) . . . . ?
C78 O4 C77 C75 163(3) . . . . ?
O3 C77 C78 C76 142(4) . . . . ?
C75 C77 C78 C76 2(4) . . . . ?
O4 C77 C78 C76 29(3) . . . . ?
C76 C77 C78 O4 -29(3) . . . . ?
O3 C77 C78 O4 113(3) . . . . ?
C75 C77 C78 O4 -27(5) . . . . ?
O4 C76 C78 C77 -134(4) . . . . ?
C79 C76 C78 C77 125(5) . . . . ?
C75 C76 C78 C77 -2(5) . . . . ?
C77 C76 C78 O4 134(4) . . . . ?
C79 C76 C78 O4 -101(4) . . . . ?
C75 C76 C78 O4 131(6) . . . . ?
C76 O4 C78 C77 30(3) . . . . ?
C77 O4 C78 C76 -30(3) . . . . ?
