#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300110.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_4300110
loop_
_publ_author_name
'Dusan Hesek'
'Yoshihisa Inoue'
'Simon R. L. Everitt'
'Hitoshi Ishida'
'Mieko Kunieda'
'Michael G. B. Drew'
_publ_section_title
;
Novel Synthetic Routes to Several New, Differentially Substituted Ruthenium
Tris(4,4'-disubstituted-2,2-bipyridine) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              308
_journal_page_last               316
_journal_paper_doi               10.1021/ic990840i
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C54 H50 Cl6 F12 N8 O2 P2 Ru'
_chemical_formula_weight         1446.73
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.405(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.314(9)
_cell_length_b                   25.820(16)
_cell_length_c                   12.191(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.1
_cell_volume                     3158(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'PLATON (Spek, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7965
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.24(5)
_refine_ls_extinction_coef       0.0000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         7405
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                5160
_reflns_number_total             7405
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4300110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31873(6) 0.4947 0.40327(5) 0.03565(18) Uani 1 d . . .
P1A P -0.0842(4) 0.5230(2) -0.2632(4) 0.0993(14) Uani 1 d D . .
F11 F -0.020(2) 0.4819(9) -0.1722(18) 0.159(3) Uiso 0.459(10) d PD . .
F12 F -0.149(2) 0.5630(9) -0.3585(18) 0.159(3) Uiso 0.459(10) d PD . .
F13 F -0.116(2) 0.5606(9) -0.1741(18) 0.159(3) Uiso 0.459(10) d PD . .
F14 F -0.062(2) 0.4859(9) -0.3609(17) 0.159(3) Uiso 0.459(10) d PD . .
F15 F 0.0563(17) 0.5467(9) -0.254(2) 0.159(3) Uiso 0.459(10) d PD . .
F16 F -0.2258(17) 0.4962(10) -0.274(2) 0.159(3) Uiso 0.459(10) d PD . .
F21 F -0.020(2) 0.5232(10) -0.1344(12) 0.159(3) Uiso 0.541(10) d PD . .
F22 F -0.155(2) 0.5234(9) -0.3929(12) 0.159(3) Uiso 0.541(10) d PD . .
F23 F -0.071(2) 0.4629(6) -0.272(2) 0.159(3) Uiso 0.541(10) d PD . .
F24 F -0.099(2) 0.5837(6) -0.262(2) 0.159(3) Uiso 0.541(10) d PD . .
F25 F 0.0542(16) 0.5296(9) -0.2943(18) 0.159(3) Uiso 0.541(10) d PD . .
F26 F -0.2261(16) 0.5173(8) -0.2380(18) 0.159(3) Uiso 0.541(10) d PD . .
P2 P 0.6119(4) 0.23847(13) 0.6287(3) 0.0734(9) Uani 1 d . . .
F31 F 0.4841(10) 0.2645(5) 0.6550(9) 0.119(4) Uani 1 d . . .
F32 F 0.7425(15) 0.2151(8) 0.6087(18) 0.210(10) Uani 1 d . . .
F33 F 0.5287(12) 0.1909(4) 0.5791(15) 0.164(6) Uani 1 d . . .
F34 F 0.587(3) 0.2691(8) 0.5176(11) 0.232(11) Uani 1 d . . .
F35 F 0.6480(16) 0.2141(6) 0.7479(13) 0.168(6) Uani 1 d . . .
F36 F 0.6975(12) 0.2872(4) 0.6846(10) 0.118(3) Uani 1 d . . .
N1 N 0.4994(7) 0.4580(3) 0.4283(6) 0.0389(14) Uani 1 d . . .
C2 C 0.5881(10) 0.4632(4) 0.3616(9) 0.053(2) Uani 1 d . . .
H2 H 0.5648 0.4838 0.2974 0.064 Uiso 1 calc R . .
C3 C 0.7088(10) 0.4396(4) 0.3850(10) 0.056(2) Uani 1 d . . .
H3 H 0.7680 0.4453 0.3391 0.067 Uiso 1 calc R . .
C4 C 0.7443(8) 0.4066(3) 0.4777(8) 0.0428(18) Uani 1 d . . .
C5 C 0.6519(8) 0.4004(4) 0.5439(8) 0.0443(18) Uani 1 d . . .
H5 H 0.6718 0.3789 0.6068 0.053 Uiso 1 calc R . .
C6 C 0.5304(9) 0.4261(3) 0.5167(8) 0.0412(19) Uani 1 d . . .
C7 C 0.4299(8) 0.4228(3) 0.5839(6) 0.0357(16) Uani 1 d . . .
C8 C 0.4379(8) 0.3907(3) 0.6772(7) 0.0409(18) Uani 1 d . . .
H8 H 0.5093 0.3681 0.6992 0.049 Uiso 1 calc R . .
C9 C 0.3405(8) 0.3925(3) 0.7362(7) 0.0412(17) Uani 1 d . . .
C10 C 0.2348(8) 0.4264(3) 0.7012(7) 0.0416(17) Uani 1 d . . .
H10 H 0.1699 0.4295 0.7425 0.050 Uiso 1 calc R . .
C11 C 0.2263(9) 0.4551(3) 0.6061(7) 0.0437(18) Uani 1 d . . .
H11 H 0.1530 0.4766 0.5819 0.052 Uiso 1 calc R . .
N12 N 0.3211(7) 0.4533(3) 0.5455(6) 0.0364(14) Uani 1 d . . .
C21 C 0.8798(9) 0.3819(4) 0.4997(9) 0.050(2) Uani 1 d . . .
O22 O 0.9662(8) 0.3990(4) 0.4569(8) 0.069(2) Uani 1 d . . .
N23 N 0.8977(8) 0.3383(4) 0.5643(8) 0.056(2) Uani 1 d . . .
H23 H 0.8324 0.3255 0.5882 0.067 Uiso 1 calc R . .
C24 C 1.0278(9) 0.3136(4) 0.5925(9) 0.055(2) Uani 1 d . . .
C25 C 1.0406(16) 0.2808(7) 0.7011(11) 0.083(4) Uani 1 d . . .
H25A H 0.9746 0.2538 0.6877 0.099 Uiso 1 calc R . .
H25B H 1.0273 0.3025 0.7613 0.099 Uiso 1 calc R . .
H25C H 1.1279 0.2656 0.7214 0.099 Uiso 1 calc R . .
C26 C 1.0537(10) 0.2795(4) 0.4976(9) 0.051(2) Uani 1 d . . .
C27 C 1.1855(12) 0.2739(5) 0.4891(13) 0.076(3) Uani 1 d . . .
H27 H 1.2541 0.2896 0.5416 0.092 Uiso 1 calc R . .
C28 C 1.212(2) 0.2467(9) 0.4071(16) 0.106(6) Uani 1 d . . .
H28 H 1.2982 0.2469 0.3966 0.127 Uiso 1 calc R . .
C29 C 1.117(2) 0.2176(7) 0.3351(16) 0.109(7) Uani 1 d . . .
H29 H 1.1414 0.1949 0.2843 0.131 Uiso 1 calc R . .
C30 C 0.982(2) 0.2223(6) 0.3388(12) 0.085(4) Uani 1 d . . .
H30 H 0.9155 0.2053 0.2868 0.102 Uiso 1 calc R . .
C31 C 0.9518(12) 0.2539(5) 0.4244(10) 0.066(3) Uani 1 d . . .
H31 H 0.8643 0.2573 0.4312 0.079 Uiso 1 calc R . .
C41 C 0.3373(10) 0.3592(4) 0.8372(7) 0.049(2) Uani 1 d . . .
O42 O 0.2770(10) 0.3742(4) 0.9064(6) 0.068(2) Uani 1 d . . .
N43 N 0.3977(8) 0.3131(3) 0.8446(6) 0.0501(18) Uani 1 d . . .
H43 H 0.4416 0.3043 0.7955 0.060 Uiso 1 calc R . .
C44 C 0.3890(11) 0.2776(4) 0.9364(8) 0.054(2) Uani 1 d . . .
C45 C 0.4092(16) 0.2217(5) 0.8998(12) 0.077(3) Uani 1 d . . .
H45A H 0.4739 0.2214 0.8545 0.093 Uiso 1 calc R . .
H45B H 0.3261 0.2083 0.8566 0.093 Uiso 1 calc R . .
H45C H 0.4401 0.2005 0.9654 0.093 Uiso 1 calc R . .
C46 C 0.4877(14) 0.2933(4) 1.0445(10) 0.065(3) Uani 1 d . . .
C47 C 0.442(2) 0.3091(6) 1.1348(10) 0.095(5) Uani 1 d . . .
H47 H 0.3510 0.3107 1.1285 0.114 Uiso 1 calc R . .
C48 C 0.527(3) 0.3232(8) 1.2363(15) 0.130(9) Uani 1 d . . .
H48 H 0.4961 0.3364 1.2962 0.156 Uiso 1 calc R . .
C49 C 0.666(5) 0.3158(9) 1.242(2) 0.22(2) Uani 1 d . . .
H49 H 0.7254 0.3215 1.3114 0.260 Uiso 1 calc R . .
C50 C 0.717(2) 0.3008(10) 1.154(2) 0.135(9) Uani 1 d . . .
H50 H 0.8083 0.2981 1.1602 0.162 Uiso 1 calc R . .
C51 C 0.6246(15) 0.2897(7) 1.0509(14) 0.092(5) Uani 1 d . . .
H51 H 0.6550 0.2800 0.9878 0.111 Uiso 1 calc R . .
N61 N 0.3885(8) 0.5573(3) 0.5093(7) 0.0425(16) Uani 1 d . . .
C62 C 0.0208(9) 0.5211(4) 0.3413(8) 0.0477(19) Uani 1 d . . .
H62 H 0.0116 0.4906 0.2996 0.057 Uiso 1 calc R . .
C63 C -0.0922(9) 0.5506(4) 0.3396(9) 0.053(2) Uani 1 d . . .
H63 H -0.1755 0.5393 0.3000 0.064 Uiso 1 calc R . .
C64 C -0.0793(11) 0.5968(4) 0.3973(10) 0.058(3) Uani 1 d . . .
C65 C 0.0457(10) 0.6109(4) 0.4600(10) 0.056(2) Uani 1 d . . .
H65 H 0.0561 0.6413 0.5020 0.067 Uiso 1 calc R . .
C66 C 0.1553(9) 0.5796(3) 0.4600(8) 0.0442(18) Uani 1 d . . .
C67 C 0.2905(8) 0.5914(3) 0.5261(7) 0.0388(16) Uani 1 d . . .
C68 C 0.3235(10) 0.6319(4) 0.6028(8) 0.050(2) Uani 1 d . . .
H68 H 0.2572 0.6544 0.6134 0.060 Uiso 1 calc R . .
C69 C 0.4526(10) 0.6392(4) 0.6632(8) 0.051(2) Uani 1 d . . .
C70 C 0.5484(10) 0.6054(4) 0.6429(9) 0.058(2) Uani 1 d . . .
H70 H 0.6371 0.6099 0.6800 0.069 Uiso 1 calc R . .
C71 C 0.5125(10) 0.5643(4) 0.5668(9) 0.049(2) Uani 1 d . . .
H71 H 0.5780 0.5413 0.5565 0.059 Uiso 1 calc R . .
N72 N 0.1429(7) 0.5347(3) 0.4003(5) 0.0365(14) Uani 1 d . . .
C73 C 0.4893(13) 0.6828(5) 0.7453(11) 0.072(3) Uani 1 d . . .
H73A H 0.5011 0.6697 0.8207 0.087 Uiso 1 calc R . .
H73B H 0.4195 0.7082 0.7314 0.087 Uiso 1 calc R . .
H73C H 0.5708 0.6984 0.7366 0.087 Uiso 1 calc R . .
C74 C -0.2013(13) 0.6293(7) 0.4018(13) 0.095(5) Uani 1 d . . .
H74A H -0.2777 0.6159 0.3488 0.114 Uiso 1 calc R . .
H74B H -0.1863 0.6645 0.3830 0.114 Uiso 1 calc R . .
H74C H -0.2168 0.6279 0.4764 0.114 Uiso 1 calc R . .
N81 N 0.2303(7) 0.4397(3) 0.2887(6) 0.0377(14) Uani 1 d . . .
C82 C 0.1805(9) 0.3938(4) 0.3152(9) 0.050(2) Uani 1 d . . .
H82 H 0.1908 0.3849 0.3906 0.060 Uiso 1 calc R . .
C83 C 0.1138(12) 0.3596(4) 0.2312(10) 0.062(3) Uani 1 d . . .
H83 H 0.0810 0.3282 0.2508 0.074 Uiso 1 calc R . .
C84 C 0.0975(13) 0.3731(5) 0.1195(10) 0.067(3) Uani 1 d . . .
C85 C 0.1528(10) 0.4191(4) 0.0949(8) 0.054(2) Uani 1 d . . .
H85 H 0.1454 0.4280 0.0198 0.065 Uiso 1 calc R . .
C86 C 0.2178(9) 0.4518(4) 0.1769(8) 0.0452(19) Uani 1 d . . .
C87 C 0.2730(9) 0.5024(5) 0.1582(7) 0.050(2) Uani 1 d . . .
C88 C 0.2726(13) 0.5217(5) 0.0511(10) 0.073(3) Uani 1 d . . .
H88 H 0.2337 0.5023 -0.0122 0.088 Uiso 1 calc R . .
C89 C 0.3287(16) 0.5689(6) 0.0377(10) 0.083(4) Uani 1 d . . .
C90 C 0.3747(16) 0.5979(5) 0.1345(11) 0.084(4) Uani 1 d . . .
H90 H 0.4064 0.6313 0.1290 0.101 Uiso 1 calc R . .
C91 C 0.3737(13) 0.5776(4) 0.2393(9) 0.063(3) Uani 1 d . . .
H91 H 0.4076 0.5974 0.3033 0.075 Uiso 1 calc R . .
N92 N 0.3259(8) 0.5306(3) 0.2515(6) 0.0446(16) Uani 1 d . . .
C93 C 0.318(3) 0.5913(12) -0.0796(16) 0.166(14) Uani 1 d . . .
H93A H 0.3692 0.6227 -0.0739 0.200 Uiso 1 calc R . .
H93B H 0.2263 0.5987 -0.1138 0.200 Uiso 1 calc R . .
H93C H 0.3517 0.5667 -0.1251 0.200 Uiso 1 calc R . .
C94 C 0.0288(19) 0.3363(8) 0.0293(15) 0.116(7) Uani 1 d . . .
H94A H -0.0621 0.3469 0.0016 0.139 Uiso 1 calc R . .
H94B H 0.0311 0.3020 0.0601 0.139 Uiso 1 calc R . .
H94C H 0.0736 0.3364 -0.0315 0.139 Uiso 1 calc R . .
C100 C -0.0095(16) 0.6454(8) 0.0078(16) 0.140(8) Uiso 1 d D . .
H100 H -0.0063 0.6147 -0.0386 0.168 Uiso 1 calc R . .
Cl11 Cl -0.1599(9) 0.6775(5) -0.0386(9) 0.225(5) Uani 1 d D . .
Cl12 Cl 0.0193(11) 0.6286(6) 0.1471(8) 0.265(7) Uani 1 d D . .
Cl13 Cl 0.1121(10) 0.6907(4) -0.0101(11) 0.253(6) Uani 1 d D . .
C200 C 0.7099(19) 0.4862(8) -0.017(2) 0.195(12) Uiso 1 d D . .
H200 H 0.7423 0.4916 -0.0857 0.234 Uiso 1 calc R . .
Cl21 Cl 0.6798(12) 0.5450(6) 0.0538(12) 0.279(7) Uani 1 d D . .
Cl22 Cl 0.5585(10) 0.4554(6) -0.0378(16) 0.427(15) Uani 1 d D . .
Cl23 Cl 0.8213(10) 0.4518(5) 0.0917(8) 0.222(5) Uani 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Ru1 N1 78.4(3) . . ?
N12 Ru1 N81 97.6(3) . . ?
N1 Ru1 N81 91.5(3) . . ?
N12 Ru1 N72 96.6(3) . . ?
N1 Ru1 N72 172.4(3) . . ?
N81 Ru1 N72 94.8(3) . . ?
N12 Ru1 N92 174.1(3) . . ?
N1 Ru1 N92 96.9(3) . . ?
N81 Ru1 N92 78.8(3) . . ?
N72 Ru1 N92 88.5(3) . . ?
N12 Ru1 N61 86.8(3) . . ?
N1 Ru1 N61 95.4(3) . . ?
N81 Ru1 N61 172.4(3) . . ?
N72 Ru1 N61 78.5(3) . . ?
N92 Ru1 N61 97.3(3) . . ?
F13 P1A F15 92.7(10) . . ?
F21 P1A F23 92.7(9) . . ?
F21 P1A F25 92.7(9) . . ?
F23 P1A F25 89.5(9) . . ?
F13 P1A F11 93.0(9) . . ?
F15 P1A F11 88.8(9) . . ?
F21 P1A F26 89.9(9) . . ?
F23 P1A F26 91.1(9) . . ?
F25 P1A F26 177.3(11) . . ?
F21 P1A F24 90.4(9) . . ?
F23 P1A F24 176.8(11) . . ?
F25 P1A F24 89.5(9) . . ?
F26 P1A F24 89.7(9) . . ?
F21 P1A F22 177.5(11) . . ?
F23 P1A F22 88.0(9) . . ?
F25 P1A F22 89.7(9) . . ?
F26 P1A F22 87.6(9) . . ?
F24 P1A F22 88.9(9) . . ?
F13 P1A F12 89.2(9) . . ?
F15 P1A F12 91.5(10) . . ?
F11 P1A F12 177.8(11) . . ?
F13 P1A F14 175.7(11) . . ?
F15 P1A F14 89.9(9) . . ?
F11 P1A F14 90.6(9) . . ?
F12 P1A F14 87.3(9) . . ?
F13 P1A F16 89.4(9) . . ?
F15 P1A F16 177.4(11) . . ?
F11 P1A F16 89.5(9) . . ?
F12 P1A F16 90.1(9) . . ?
F14 P1A F16 88.1(9) . . ?
F34 P2 F33 95.8(10) . . ?
F34 P2 F32 92.0(13) . . ?
F33 P2 F32 93.1(7) . . ?
F34 P2 F35 172.2(10) . . ?
F33 P2 F35 92.0(9) . . ?
F32 P2 F35 87.8(11) . . ?
F34 P2 F31 89.1(11) . . ?
F33 P2 F31 90.1(6) . . ?
F32 P2 F31 176.5(8) . . ?
F35 P2 F31 90.7(8) . . ?
F34 P2 F36 86.1(8) . . ?
F33 P2 F36 177.9(8) . . ?
F32 P2 F36 87.7(8) . . ?
F35 P2 F36 86.0(8) . . ?
F31 P2 F36 89.0(6) . . ?
C6 N1 C2 118.3(8) . . ?
C6 N1 Ru1 116.4(5) . . ?
C2 N1 Ru1 125.3(6) . . ?
C3 C2 N1 122.7(9) . . ?
C2 C3 C4 120.1(8) . . ?
C5 C4 C3 117.0(8) . . ?
C5 C4 C21 125.4(9) . . ?
C3 C4 C21 117.5(8) . . ?
C6 C5 C4 120.5(9) . . ?
N1 C6 C5 121.4(8) . . ?
N1 C6 C7 114.8(7) . . ?
C5 C6 C7 123.7(8) . . ?
N12 C7 C8 120.8(8) . . ?
N12 C7 C6 114.0(7) . . ?
C8 C7 C6 125.1(8) . . ?
C9 C8 C7 119.8(8) . . ?
C8 C9 C10 118.9(8) . . ?
C8 C9 C41 124.6(8) . . ?
C10 C9 C41 116.5(7) . . ?
C11 C10 C9 119.8(7) . . ?
N12 C11 C10 122.2(8) . . ?
C11 N12 C7 118.2(7) . . ?
C11 N12 Ru1 125.4(6) . . ?
C7 N12 Ru1 116.3(5) . . ?
O22 C21 N23 122.3(9) . . ?
O22 C21 C4 120.8(9) . . ?
N23 C21 C4 116.8(8) . . ?
C21 N23 C24 119.6(8) . . ?
N23 C24 C26 112.9(8) . . ?
N23 C24 C25 109.5(9) . . ?
C26 C24 C25 109.7(10) . . ?
C31 C26 C27 120.8(11) . . ?
C31 C26 C24 121.7(9) . . ?
C27 C26 C24 117.4(10) . . ?
C28 C27 C26 119.5(16) . . ?
C27 C28 C29 122.7(17) . . ?
C28 C29 C30 119.7(15) . . ?
C29 C30 C31 117.6(15) . . ?
C26 C31 C30 119.2(12) . . ?
O42 C41 N43 122.7(9) . . ?
O42 C41 C9 119.5(9) . . ?
N43 C41 C9 117.7(8) . . ?
C41 N43 C44 119.8(8) . . ?
N43 C44 C46 110.4(9) . . ?
N43 C44 C45 109.1(9) . . ?
C46 C44 C45 113.1(9) . . ?
C47 C46 C51 120.6(15) . . ?
C47 C46 C44 119.8(13) . . ?
C51 C46 C44 119.6(12) . . ?
C46 C47 C48 123(2) . . ?
C47 C48 C49 115(2) . . ?
C50 C49 C48 124.2(17) . . ?
C49 C50 C51 117(2) . . ?
C46 C51 C50 119.9(19) . . ?
C71 N61 C67 118.8(8) . . ?
C71 N61 Ru1 126.0(6) . . ?
C67 N61 Ru1 115.0(6) . . ?
N72 C62 C63 123.0(9) . . ?
C64 C63 C62 119.1(9) . . ?
C63 C64 C65 118.5(9) . . ?
C63 C64 C74 120.9(10) . . ?
C65 C64 C74 120.3(11) . . ?
C64 C65 C66 120.0(9) . . ?
N72 C66 C65 121.3(9) . . ?
N72 C66 C67 115.4(7) . . ?
C65 C66 C67 123.2(8) . . ?
C68 C67 N61 120.1(8) . . ?
C68 C67 C66 125.2(8) . . ?
N61 C67 C66 114.7(7) . . ?
C69 C68 C67 121.3(9) . . ?
C68 C69 C70 117.3(9) . . ?
C68 C69 C73 121.7(10) . . ?
C70 C69 C73 121.0(9) . . ?
C69 C70 C71 120.5(9) . . ?
N61 C71 C70 122.0(9) . . ?
C62 N72 C66 118.0(7) . . ?
C62 N72 Ru1 125.8(6) . . ?
C66 N72 Ru1 116.1(5) . . ?
C82 N81 C86 118.7(8) . . ?
C82 N81 Ru1 125.0(6) . . ?
C86 N81 Ru1 116.3(6) . . ?
N81 C82 C83 121.5(9) . . ?
C84 C83 C82 119.2(9) . . ?
C83 C84 C85 118.1(9) . . ?
C83 C84 C94 119.5(12) . . ?
C85 C84 C94 122.3(12) . . ?
C86 C85 C84 122.1(9) . . ?
C85 C86 N81 120.3(8) . . ?
C85 C86 C87 125.6(8) . . ?
N81 C86 C87 114.0(8) . . ?
N92 C87 C88 120.4(10) . . ?
N92 C87 C86 116.4(7) . . ?
C88 C87 C86 123.2(9) . . ?
C89 C88 C87 121.2(12) . . ?
C88 C89 C90 116.6(10) . . ?
C88 C89 C93 120.5(14) . . ?
C90 C89 C93 122.0(15) . . ?
C91 C90 C89 120.5(11) . . ?
N92 C91 C90 122.1(11) . . ?
C91 N92 C87 119.0(8) . . ?
C91 N92 Ru1 126.5(7) . . ?
C87 N92 Ru1 114.5(6) . . ?
Cl12 C100 Cl11 112.4(12) . . ?
Cl12 C100 Cl13 109.1(11) . . ?
Cl11 C100 Cl13 104.5(11) . . ?
Cl22 C200 Cl23 106.7(13) . . ?
Cl22 C200 Cl21 101.9(12) . . ?
Cl23 C200 Cl21 102.4(12) . . ?
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 N12 2.033(7) . ?
Ru1 N1 2.049(7) . ?
Ru1 N81 2.052(7) . ?
Ru1 N72 2.080(7) . ?
Ru1 N92 2.086(7) . ?
Ru1 N61 2.089(8) . ?
P1 F13 1.546(15) . ?
P1 F15 1.551(15) . ?
P1 F21 1.556(15) . ?
P1 F23 1.566(14) . ?
P1 F25 1.568(15) . ?
P1 F11 1.568(15) . ?
P1 F26 1.570(14) . ?
P1 F24 1.575(15) . ?
P1 F22 1.581(15) . ?
P1 F12 1.581(15) . ?
P1 F14 1.588(15) . ?
P1 F16 1.595(15) . ?
P2 F34 1.538(15) . ?
P2 F33 1.539(11) . ?
P2 F32 1.546(14) . ?
P2 F35 1.547(13) . ?
P2 F31 1.577(10) . ?
P2 F36 1.597(11) . ?
N1 C6 1.336(12) . ?
N1 C2 1.364(10) . ?
C2 C3 1.357(14) . ?
C3 C4 1.394(14) . ?
C4 C5 1.393(12) . ?
C4 C21 1.503(12) . ?
C5 C6 1.388(12) . ?
C6 C7 1.465(12) . ?
C7 N12 1.363(11) . ?
C7 C8 1.394(11) . ?
C8 C9 1.365(11) . ?
C9 C10 1.384(12) . ?
C9 C41 1.509(12) . ?
C10 C11 1.362(12) . ?
C11 N12 1.356(10) . ?
C21 O22 1.216(12) . ?
C21 N23 1.360(14) . ?
N23 C24 1.454(12) . ?
C24 C26 1.526(14) . ?
C24 C25 1.551(19) . ?
C26 C31 1.380(16) . ?
C26 C27 1.394(15) . ?
C27 C28 1.30(2) . ?
C28 C29 1.38(3) . ?
C29 C30 1.40(3) . ?
C30 C31 1.415(19) . ?
C41 O42 1.221(11) . ?
C41 N43 1.337(12) . ?
N43 C44 1.465(12) . ?
C44 C46 1.521(16) . ?
C44 C45 1.541(17) . ?
C46 C47 1.354(18) . ?
C46 C51 1.40(2) . ?
C47 C48 1.39(3) . ?
C48 C49 1.43(5) . ?
C49 C50 1.36(5) . ?
C50 C51 1.42(2) . ?
N61 C71 1.321(12) . ?
N61 C67 1.392(11) . ?
C62 N72 1.343(12) . ?
C62 C63 1.389(13) . ?
C63 C64 1.374(15) . ?
C64 C65 1.387(15) . ?
C64 C74 1.524(16) . ?
C65 C66 1.389(13) . ?
C66 N72 1.361(11) . ?
C66 C67 1.471(12) . ?
C67 C68 1.392(12) . ?
C68 C69 1.377(14) . ?
C69 C70 1.384(15) . ?
C69 C73 1.494(14) . ?
C70 C71 1.402(15) . ?
N81 C82 1.359(11) . ?
N81 C86 1.374(11) . ?
C82 C83 1.406(15) . ?
C83 C84 1.378(17) . ?
C84 C85 1.379(16) . ?
C84 C94 1.502(16) . ?
C85 C86 1.361(13) . ?
C86 C87 1.465(14) . ?
C87 N92 1.355(12) . ?
C87 C88 1.396(13) . ?
C88 C89 1.375(19) . ?
C89 C90 1.385(19) . ?
C89 C93 1.522(19) . ?
C90 C91 1.384(15) . ?
C91 N92 1.331(12) . ?
C100 Cl12 1.710(17) . ?
C100 Cl11 1.734(17) . ?
C100 Cl13 1.766(17) . ?
C200 Cl22 1.718(18) . ?
C200 Cl23 1.778(18) . ?
C200 Cl21 1.809(18) . ?
