#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512712.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_1512712
loop_
_publ_author_name
'Luc J. Boudreau'
'Terri L. Clarke'
'Adrian H. Murray'
'Katherine N. Robertson'
'T. Stanley Cameron'
'Manuel A.S. Aquino'
_publ_section_title
;
 Sterically-directed disassembly of diruthenium(II,III) tetraacetate using
 substituted and unsubstituted 2,2'-bipyridines and 1,10-phenanthrolines
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              152
_journal_page_last               158
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety         'C31 H32 Cl2 F6 N4 O2 P Ru '
_chemical_formula_sum            'C31 H32 Cl2 F6 N4 O2 P Ru'
_chemical_formula_weight         809.56
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.634(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.122(2)
_cell_length_b                   14.985(2)
_cell_length_c                   12.984(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      39.8
_cell_volume                     3277.5(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      153.1
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2764
_diffrn_reflns_theta_full        63.80
_diffrn_reflns_theta_max         63.80
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.469
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1636.00
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.17
_refine_ls_extinction_coef       10(4)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2388
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.0046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    7.9083    1.7338    6.3758
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                2388
_reflns_number_total             2643
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ICA-2013-394-152-158-2.cif
_cod_data_source_block           Complex-6
_cod_original_cell_volume        3277.3(8)
_cod_original_formula_sum        'C31 H32 Cl2 F6 N4 O2 P Ru '
_cod_database_code               1512712
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.5000 0.90034(3) 0.2500 0.02968(17) Uani 1.00 2 d S
Cl1 Cl 0.2775(5) 0.1800(7) 0.0791(9) 0.295(5) Uani 1.00 1 d .
P1 P 0.5000 0.47506(14) 0.2500 0.0589(6) Uani 1.00 2 d S
F1 F 0.5000 0.3725(5) 0.2500 0.182(5) Uani 1.00 2 d S
F2 F 0.5000 0.5767(6) 0.2500 0.248(9) Uani 1.00 2 d S
F3 F 0.4281(4) 0.4768(5) 0.2873(8) 0.152(3) Uani 1.00 1 d .
F4 F 0.4491(7) 0.4758(11) 0.1272(7) 0.231(5) Uani 1.00 1 d .
O1 O 0.4778(2) 1.0227(2) 0.1607(3) 0.0445(9) Uani 1.00 1 d .
N1 N 0.6204(2) 0.9078(2) 0.2874(3) 0.0339(10) Uani 1.00 1 d .
N2 N 0.5380(2) 0.8122(2) 0.3793(3) 0.0333(10) Uani 1.00 1 d .
C1 C 0.6628(3) 0.9467(3) 0.2349(4) 0.0460(14) Uani 1.00 1 d .
C2 C 0.7434(3) 0.9673(3) 0.2914(5) 0.0534(16) Uani 1.00 1 d .
C3 C 0.7819(3) 0.9474(4) 0.4012(5) 0.0573(16) Uani 1.00 1 d .
C4 C 0.7400(3) 0.9014(3) 0.4561(5) 0.0457(15) Uani 1.00 1 d .
C5 C 0.7749(3) 0.8704(4) 0.5672(5) 0.0538(15) Uani 1.00 1 d .
C6 C 0.7327(3) 0.8192(4) 0.6121(4) 0.0520(15) Uani 1.00 1 d .
C7 C 0.6532(3) 0.7944(3) 0.5511(4) 0.0449(13) Uani 1.00 1 d .
C8 C 0.6082(3) 0.7346(4) 0.5877(4) 0.0525(16) Uani 1.00 1 d .
C9 C 0.5342(3) 0.7122(4) 0.5201(4) 0.0519(15) Uani 1.00 1 d .
C10 C 0.4987(3) 0.7511(3) 0.4146(4) 0.0401(12) Uani 1.00 1 d .
C11 C 0.6150(3) 0.8299(3) 0.4435(4) 0.0372(12) Uani 1.00 1 d .
C12 C 0.6597(2) 0.8825(3) 0.3965(4) 0.0354(11) Uani 1.00 1 d .
C13 C 0.4171(3) 0.7257(3) 0.3428(5) 0.0501(15) Uani 1.00 1 d .
C14 C 0.6232(3) 0.9667(4) 0.1156(5) 0.0557(17) Uani 1.00 1 d .
C15 C 0.5000 1.0655(5) 0.2500 0.044(2) Uani 1.00 2 d S
C16 C 0.5000 1.1640(6) 0.2500 0.082(3) Uani 1.00 2 d S
C17 C 0.2919(15) 0.305(3) 0.074(2) 0.179(13) Uani 0.50 1 d P
H1 H 0.7718 0.9960 0.2524 0.064 Uiso 1.00 1 c R
H2 H 0.8356 0.9643 0.4392 0.069 Uiso 1.00 1 c R
H3 H 0.8283 0.8857 0.6102 0.065 Uiso 1.00 1 c R
H4 H 0.7575 0.7996 0.6866 0.063 Uiso 1.00 1 c R
H5 H 0.6299 0.7099 0.6600 0.063 Uiso 1.00 1 c R
H6 H 0.5055 0.6694 0.5442 0.063 Uiso 1.00 1 c R
H7 H 0.3801 0.7630 0.3582 0.061 Uiso 1.00 1 c R
H8 H 0.4077 0.6652 0.3567 0.061 Uiso 1.00 1 c R
H9 H 0.4108 0.7321 0.2672 0.061 Uiso 1.00 1 c R
H10 H 0.6288 0.9174 0.0732 0.068 Uiso 1.00 1 c R
H11 H 0.6469 1.0181 0.0976 0.068 Uiso 1.00 1 c R
H12 H 0.5684 0.9780 0.0993 0.068 Uiso 1.00 1 c R
H13 H 0.5499 1.1848 0.2518 0.097 Uiso 0.50 1 c R
H14 H 0.4910 1.1848 0.3133 0.097 Uiso 0.50 1 c R
H15 H 0.4591 1.1848 0.1848 0.097 Uiso 0.50 1 c R
H16 H 0.2736 0.3386 0.1227 0.181 Uiso 0.50 1 c R
H17 H 0.3447 0.3215 0.0860 0.181 Uiso 0.50 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.364 0.702
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.073 0.053
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.295 0.434
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru 0.055 3.296
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O(1) Ru(1) O(1) 60.88(14) yes . 2_655
O(1) Ru(1) N(1) 93.03(15) yes . .
O(1) Ru(1) N(1) 81.55(15) yes . 2_655
O(1) Ru(1) N(2) 160.50(13) yes . .
O(1) Ru(1) N(2) 99.82(14) yes . 2_655
O(1) Ru(1) N(1) 81.55(15) yes 2_655 .
O(1) Ru(1) N(1) 93.03(15) yes 2_655 2_655
O(1) Ru(1) N(2) 99.82(14) yes 2_655 .
O(1) Ru(1) N(2) 160.50(13) yes 2_655 2_655
N(1) Ru(1) N(1) 173.73(13) yes . 2_655
N(1) Ru(1) N(2) 80.50(16) yes . .
N(1) Ru(1) N(2) 103.63(17) yes . 2_655
N(1) Ru(1) N(2) 103.63(17) yes 2_655 .
N(1) Ru(1) N(2) 80.50(16) yes 2_655 2_655
N(2) Ru(1) N(2) 99.57(14) yes . 2_655
C(17) Cl(1) C(17) 83.9(16) yes . 7_555
F(1) P(1) F(2) 180.0000 yes . .
F(1) P(1) F(3) 91.0(2) yes . .
F(1) P(1) F(3) 91.0(2) yes . 2_655
F(1) P(1) F(4) 90.4(6) yes . .
F(1) P(1) F(4) 90.4(6) yes . 2_655
F(2) P(1) F(3) 89.0(2) yes . .
F(2) P(1) F(3) 89.0(2) yes . 2_655
F(2) P(1) F(4) 89.6(6) yes . .
F(2) P(1) F(4) 89.6(6) yes . 2_655
F(3) P(1) F(3) 178.1(4) yes . 2_655
F(3) P(1) F(4) 94.2(6) yes . .
F(3) P(1) F(4) 85.8(6) yes . 2_655
F(3) P(1) F(4) 85.8(6) yes 2_655 .
F(3) P(1) F(4) 94.2(6) yes 2_655 2_655
F(4) P(1) F(4) 179.2(9) yes . 2_655
Ru(1) O(1) C(15) 90.3(3) yes . .
Ru(1) N(1) C(1) 131.6(3) yes . .
Ru(1) N(1) C(12) 109.1(3) yes . .
C(1) N(1) C(12) 117.8(4) yes . .
Ru(1) N(2) C(10) 131.4(3) yes . .
Ru(1) N(2) C(11) 109.6(3) yes . .
C(10) N(2) C(11) 118.5(3) yes . .
N(1) C(1) C(2) 120.9(5) yes . .
N(1) C(1) C(14) 118.4(4) yes . .
C(2) C(1) C(14) 120.8(6) yes . .
C(1) C(2) C(3) 121.8(6) yes . .
C(2) C(3) C(4) 118.3(5) yes . .
C(3) C(4) C(5) 123.7(5) yes . .
C(3) C(4) C(12) 117.8(5) yes . .
C(5) C(4) C(12) 118.5(6) yes . .
C(4) C(5) C(6) 120.7(5) yes . .
C(5) C(6) C(7) 121.8(4) yes . .
C(6) C(7) C(8) 125.2(4) yes . .
C(6) C(7) C(11) 118.8(5) yes . .
C(8) C(7) C(11) 116.0(4) yes . .
C(7) C(8) C(9) 120.0(5) yes . .
C(8) C(9) C(10) 121.2(6) yes . .
N(2) C(10) C(9) 120.5(4) yes . .
N(2) C(10) C(13) 119.7(4) yes . .
C(9) C(10) C(13) 119.8(5) yes . .
N(2) C(11) C(7) 123.3(5) yes . .
N(2) C(11) C(12) 117.6(4) yes . .
C(7) C(11) C(12) 119.0(4) yes . .
N(1) C(12) C(4) 123.2(5) yes . .
N(1) C(12) C(11) 115.6(4) yes . .
C(4) C(12) C(11) 121.0(4) yes . .
O(1) C(15) O(1) 118.5(6) yes . 2_655
O(1) C(15) C(16) 120.8(3) yes . .
O(1) C(15) C(16) 120.8(3) yes 2_655 .
Cl(1) C(17) Cl(1) 96.1(16) yes . 7_555
C(1) C(2) H(1) 119.0 no . .
C(3) C(2) H(1) 119.2 no . .
C(2) C(3) H(2) 120.8 no . .
C(4) C(3) H(2) 120.9 no . .
C(4) C(5) H(3) 119.6 no . .
C(6) C(5) H(3) 119.8 no . .
C(5) C(6) H(4) 118.8 no . .
C(7) C(6) H(4) 119.4 no . .
C(7) C(8) H(5) 120.1 no . .
C(9) C(8) H(5) 119.9 no . .
C(8) C(9) H(6) 119.3 no . .
C(10) C(9) H(6) 119.5 no . .
C(10) C(13) H(7) 109.7 no . .
C(10) C(13) H(8) 109.5 no . .
C(10) C(13) H(9) 109.6 no . .
H(7) C(13) H(8) 109.4 no . .
H(7) C(13) H(9) 109.4 no . .
H(8) C(13) H(9) 109.3 no . .
C(1) C(14) H(10) 109.6 no . .
C(1) C(14) H(11) 109.4 no . .
C(1) C(14) H(12) 109.5 no . .
H(10) C(14) H(11) 109.4 no . .
H(10) C(14) H(12) 109.6 no . .
H(11) C(14) H(12) 109.3 no . .
C(15) C(16) H(13) 109.2 no . .
C(15) C(16) H(13) 109.2 no . 2_655
C(15) C(16) H(14) 109.2 no . .
C(15) C(16) H(14) 109.2 no . 2_655
C(15) C(16) H(15) 109.2 no . .
C(15) C(16) H(15) 109.2 no . 2_655
H(13) C(16) H(13) 141.7 no . 2_655
H(13) C(16) H(14) 109.8 no . .
H(13) C(16) H(14) 56.4 no . 2_655
H(13) C(16) H(15) 109.8 no . .
H(13) C(16) H(15) 56.4 no . 2_655
H(13) C(16) H(14) 56.4 no 2_655 .
H(13) C(16) H(14) 109.8 no 2_655 2_655
H(13) C(16) H(15) 56.4 no 2_655 .
H(13) C(16) H(15) 109.8 no 2_655 2_655
H(14) C(16) H(14) 141.7 no . 2_655
H(14) C(16) H(15) 109.8 no . .
H(14) C(16) H(15) 56.4 no . 2_655
H(14) C(16) H(15) 56.4 no 2_655 .
H(14) C(16) H(15) 109.8 no 2_655 2_655
H(15) C(16) H(15) 141.7 no . 2_655
Cl(1) C(17) H(16) 114.1 no . .
Cl(1) C(17) H(17) 113.3 no . .
Cl(1) C(17) H(16) 111.5 no 7_555 .
Cl(1) C(17) H(17) 112.3 no 7_555 .
H(16) C(17) H(17) 109.2 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru(1) O(1) 2.127(3) yes .
Ru(1) O(1) 2.127(3) yes 2_655
Ru(1) N(1) 2.056(4) yes .
Ru(1) N(1) 2.056(4) yes 2_655
Ru(1) N(2) 2.046(3) yes .
Ru(1) N(2) 2.046(3) yes 2_655
Cl(1) C(17) 1.90(4) yes .
Cl(1) C(17) 1.93(3) yes 7_555
P(1) F(1) 1.537(8) yes .
P(1) F(2) 1.524(10) yes .
P(1) F(3) 1.550(10) yes .
P(1) F(3) 1.550(10) yes 2_655
P(1) F(4) 1.519(8) yes .
P(1) F(4) 1.519(8) yes 2_655
O(1) C(15) 1.254(5) yes .
N(1) C(1) 1.334(8) yes .
N(1) C(12) 1.383(6) yes .
N(2) C(10) 1.339(7) yes .
N(2) C(11) 1.363(5) yes .
C(1) C(2) 1.407(7) yes .
C(1) C(14) 1.479(8) yes .
C(2) C(3) 1.369(9) yes .
C(3) C(4) 1.399(10) yes .
C(4) C(5) 1.422(8) yes .
C(4) C(12) 1.402(7) yes .
C(5) C(6) 1.357(10) yes .
C(6) C(7) 1.414(7) yes .
C(7) C(8) 1.407(9) yes .
C(7) C(11) 1.415(6) yes .
C(8) C(9) 1.347(8) yes .
C(9) C(10) 1.408(7) yes .
C(10) C(13) 1.478(7) yes .
C(11) C(12) 1.419(8) yes .
C(15) C(16) 1.475(12) yes .
C(2) H(1) 0.948 no .
C(3) H(2) 0.950 no .
C(5) H(3) 0.951 no .
C(6) H(4) 0.950 no .
C(8) H(5) 0.949 no .
C(9) H(6) 0.948 no .
C(13) H(7) 0.950 no .
C(13) H(8) 0.951 no .
C(13) H(9) 0.951 no .
C(14) H(10) 0.949 no .
C(14) H(11) 0.952 no .
C(14) H(12) 0.950 no .
C(16) H(13) 0.948 no .
C(16) H(13) 0.948 no 2_655
C(16) H(14) 0.948 no .
C(16) H(14) 0.948 no 2_655
C(16) H(15) 0.948 no .
C(16) H(15) 0.948 no 2_655
C(17) H(16) 0.960 no .
C(17) H(17) 0.944 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
F(1) C(9) 3.503(7) 3_666
F(1) C(9) 3.503(7) 4_564
F(1) C(16) 3.125(13) 1_545
F(2) C(10) 3.381(9) .
F(2) C(10) 3.381(9) 2_655
F(2) C(13) 3.166(9) .
F(2) C(13) 3.166(9) 2_655
F(3) C(2) 3.369(11) 5_445
F(3) C(3) 3.505(13) 5_445
F(4) C(3) 3.545(11) 8_464
O(1) C(14) 3.377(6) 3_675
C(2) F(3) 3.369(11) 5_555
C(3) F(3) 3.505(13) 5_555
C(3) F(4) 3.545(11) 8_565
C(3) C(8) 3.348(9) 7_666
C(4) C(6) 3.504(8) 7_666
C(4) C(7) 3.536(8) 7_666
C(5) C(7) 3.411(9) 7_666
C(6) C(4) 3.504(8) 7_666
C(7) C(4) 3.536(8) 7_666
C(7) C(5) 3.411(9) 7_666
C(8) C(3) 3.348(9) 7_666
C(9) F(1) 3.503(7) 3_666
C(10) F(2) 3.381(9) .
C(13) F(2) 3.166(9) .
C(14) O(1) 3.377(6) 3_675
C(16) F(1) 3.125(13) 1_565
Cl(1) H(4) 3.343 3_666
Cl(1) H(5) 3.580 3_666
Cl(1) H(7) 3.475 6_545
Cl(1) H(10) 3.377 3_665
Cl(1) H(13) 3.089 2_645
Cl(1) H(15) 3.064 1_545
P(1) H(6) 3.469 3_666
P(1) H(6) 3.469 4_564
F(1) H(5) 3.235 3_666
F(1) H(5) 3.235 4_564
F(1) H(6) 2.782 3_666
F(1) H(6) 2.782 4_564
F(1) H(13) 2.952 1_545
F(1) H(13) 2.952 2_645
F(1) H(14) 2.952 1_545
F(1) H(14) 2.952 2_645
F(1) H(15) 2.952 1_545
F(1) H(15) 2.952 2_645
F(1) H(17) 2.936 .
F(1) H(17) 2.936 2_655
F(2) H(3) 3.021 7_666
F(2) H(3) 3.021 8_464
F(2) H(8) 2.860 .
F(2) H(8) 2.860 2_655
F(2) H(9) 2.889 .
F(2) H(9) 2.889 2_655
F(3) H(1) 2.712 5_445
F(3) H(2) 3.027 5_445
F(3) H(3) 3.120 8_464
F(3) H(5) 3.151 3_666
F(3) H(6) 3.016 3_666
F(3) H(8) 3.027 .
F(3) H(16) 3.504 .
F(3) H(17) 3.408 .
F(4) H(2) 2.701 8_464
F(4) H(3) 2.965 8_464
F(4) H(6) 2.784 4_564
F(4) H(17) 2.910 .
O(1) H(10) 3.072 3_675
O(1) H(11) 3.338 3_675
O(1) H(12) 3.165 3_675
C(1) H(16) 3.307 5_555
C(2) H(5) 3.413 7_666
C(2) H(16) 3.115 5_555
C(3) H(5) 3.110 7_666
C(4) H(4) 3.545 7_666
C(4) H(11) 3.156 4_575
C(5) H(1) 3.145 4_575
C(5) H(9) 3.234 8_565
C(5) H(11) 3.001 4_575
C(6) H(1) 3.246 4_575
C(6) H(7) 3.544 8_565
C(6) H(8) 3.574 8_565
C(6) H(9) 3.205 8_565
C(6) H(11) 2.861 4_575
C(7) H(3) 3.508 7_666
C(7) H(11) 2.885 4_575
C(8) H(2) 3.209 7_666
C(8) H(13) 2.963 4_575
C(8) H(14) 2.836 3_676
C(8) H(15) 3.586 4_575
C(9) H(2) 3.452 7_666
C(9) H(13) 3.300 4_575
C(9) H(14) 2.828 3_676
C(9) H(15) 3.310 4_575
C(10) H(14) 3.599 3_676
C(11) H(3) 3.536 7_666
C(11) H(11) 2.946 4_575
C(12) H(4) 3.471 7_666
C(12) H(11) 3.088 4_575
C(13) H(3) 3.304 8_464
C(13) H(4) 2.880 8_464
C(14) H(16) 3.308 5_555
C(16) H(5) 3.537 3_676
C(16) H(5) 3.537 4_574
C(17) H(5) 3.224 3_666
C(17) H(7) 3.594 6_545
C(17) H(10) 3.400 5_445
C(17) H(13) 3.437 2_645
C(17) H(15) 3.360 1_545
H(1) F(3) 2.712 5_555
H(1) C(5) 3.145 4_574
H(1) C(6) 3.246 4_574
H(1) H(3) 2.998 4_574
H(1) H(4) 3.164 4_574
H(1) H(5) 3.534 7_666
H(1) H(8) 3.445 5_555
H(1) H(16) 2.905 5_555
H(2) F(3) 3.027 5_555
H(2) F(4) 2.701 8_565
H(2) C(8) 3.209 7_666
H(2) C(9) 3.452 7_666
H(2) H(5) 3.075 7_666
H(2) H(6) 3.449 7_666
H(2) H(8) 3.598 5_555
H(3) F(2) 3.021 7_666
H(3) F(3) 3.120 8_565
H(3) F(4) 2.965 8_565
H(3) C(7) 3.508 7_666
H(3) C(11) 3.536 7_666
H(3) C(13) 3.304 8_565
H(3) H(1) 2.998 4_575
H(3) H(8) 3.082 8_565
H(3) H(9) 2.694 8_565
H(3) H(11) 3.537 4_575
H(4) Cl(1) 3.343 3_666
H(4) C(4) 3.545 7_666
H(4) C(12) 3.471 7_666
H(4) C(13) 2.880 8_565
H(4) H(1) 3.164 4_575
H(4) H(7) 2.670 8_565
H(4) H(8) 2.852 8_565
H(4) H(9) 2.626 8_565
H(4) H(11) 3.333 4_575
H(4) H(16) 3.430 3_666
H(5) Cl(1) 3.580 3_666
H(5) F(1) 3.235 3_666
H(5) F(3) 3.151 3_666
H(5) C(2) 3.413 7_666
H(5) C(3) 3.110 7_666
H(5) C(16) 3.537 3_676
H(5) C(17) 3.224 3_666
H(5) H(1) 3.534 7_666
H(5) H(2) 3.075 7_666
H(5) H(13) 2.700 4_575
H(5) H(14) 2.824 3_676
H(5) H(15) 3.399 3_676
H(5) H(15) 3.593 4_575
H(5) H(16) 2.812 3_666
H(5) H(17) 3.192 3_666
H(6) P(1) 3.469 3_666
H(6) F(1) 2.782 3_666
H(6) F(3) 3.016 3_666
H(6) F(4) 2.784 4_565
H(6) H(2) 3.449 7_666
H(6) H(13) 3.330 4_575
H(6) H(14) 2.848 3_676
H(6) H(15) 3.153 4_575
H(6) H(17) 3.157 4_565
H(7) Cl(1) 3.475 6_555
H(7) C(6) 3.544 8_464
H(7) C(17) 3.594 6_555
H(7) H(4) 2.670 8_464
H(7) H(16) 3.099 6_555
H(7) H(17) 3.487 4_565
H(8) F(2) 2.860 .
H(8) F(3) 3.027 .
H(8) C(6) 3.574 8_464
H(8) H(1) 3.445 5_445
H(8) H(2) 3.598 5_445
H(8) H(3) 3.082 8_464
H(8) H(4) 2.852 8_464
H(8) H(17) 3.566 4_565
H(9) F(2) 2.889 .
H(9) C(5) 3.234 8_464
H(9) C(6) 3.205 8_464
H(9) H(3) 2.694 8_464
H(9) H(4) 2.626 8_464
H(10) Cl(1) 3.377 3_665
H(10) O(1) 3.072 3_675
H(10) C(17) 3.400 5_555
H(10) H(15) 3.489 3_675
H(10) H(16) 2.730 5_555
H(11) O(1) 3.338 3_675
H(11) C(4) 3.156 4_574
H(11) C(5) 3.001 4_574
H(11) C(6) 2.861 4_574
H(11) C(7) 2.885 4_574
H(11) C(11) 2.946 4_574
H(11) C(12) 3.088 4_574
H(11) H(3) 3.537 4_574
H(11) H(4) 3.333 4_574
H(11) H(16) 3.473 5_555
H(12) O(1) 3.165 3_675
H(12) H(12) 2.920 3_675
H(13) Cl(1) 3.089 2_665
H(13) F(1) 2.952 1_565
H(13) C(8) 2.963 4_574
H(13) C(9) 3.300 4_574
H(13) C(17) 3.437 2_665
H(13) H(5) 2.700 4_574
H(13) H(6) 3.330 4_574
H(13) H(17) 3.051 2_665
H(14) F(1) 2.952 1_565
H(14) C(8) 2.836 3_676
H(14) C(9) 2.828 3_676
H(14) C(10) 3.599 3_676
H(14) H(5) 2.824 3_676
H(14) H(6) 2.848 3_676
H(14) H(17) 3.450 2_665
H(15) Cl(1) 3.064 1_565
H(15) F(1) 2.952 1_565
H(15) C(8) 3.586 4_574
H(15) C(9) 3.310 4_574
H(15) C(17) 3.360 1_565
H(15) H(5) 3.399 3_676
H(15) H(5) 3.593 4_574
H(15) H(6) 3.153 4_574
H(15) H(10) 3.489 3_675
H(15) H(17) 2.860 1_565
H(16) F(3) 3.504 .
H(16) C(1) 3.307 5_445
H(16) C(2) 3.115 5_445
H(16) C(14) 3.308 5_445
H(16) H(1) 2.905 5_445
H(16) H(4) 3.430 3_666
H(16) H(5) 2.812 3_666
H(16) H(7) 3.099 6_545
H(16) H(10) 2.730 5_445
H(16) H(11) 3.473 5_445
H(17) F(1) 2.936 .
H(17) F(3) 3.408 .
H(17) F(4) 2.910 .
H(17) H(5) 3.192 3_666
H(17) H(6) 3.157 4_564
H(17) H(7) 3.487 4_564
H(17) H(8) 3.566 4_564
H(17) H(13) 3.051 2_645
H(17) H(14) 3.450 2_645
H(17) H(15) 2.860 1_545
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_3
_geom_torsion_site_symmetry_4
O(1) Ru(1) N(1) C(1) -27.8(4) . . .
O(1) Ru(1) N(1) C(12) 137.9(3) . . .
N(1) Ru(1) O(1) C(15) -78.6(2) . . .
O(1) Ru(1) N(1) C(1) -87.8(4) . 2_655 2_655
O(1) Ru(1) N(1) C(12) 77.9(3) . 2_655 2_655
N(1) Ru(1) O(1) C(15) 98.3(2) 2_655 . .
O(1) Ru(1) N(2) C(10) 122.4(5) . . .
O(1) Ru(1) N(2) C(11) -49.4(7) . . .
N(2) Ru(1) O(1) C(15) -8.8(6) . . .
O(1) Ru(1) N(2) C(10) 114.6(4) . 2_655 2_655
O(1) Ru(1) N(2) C(11) -57.2(3) . 2_655 2_655
N(2) Ru(1) O(1) C(15) 177.0(2) 2_655 . .
O(1) Ru(1) N(1) C(1) -87.8(4) 2_655 . .
O(1) Ru(1) N(1) C(12) 77.9(3) 2_655 . .
N(1) Ru(1) O(1) C(15) 98.3(2) . 2_655 .
O(1) Ru(1) N(1) C(1) -27.8(4) 2_655 2_655 2_655
O(1) Ru(1) N(1) C(12) 137.9(3) 2_655 2_655 2_655
N(1) Ru(1) O(1) C(15) -78.6(2) 2_655 2_655 .
O(1) Ru(1) N(2) C(10) 114.6(4) 2_655 . .
O(1) Ru(1) N(2) C(11) -57.2(3) 2_655 . .
N(2) Ru(1) O(1) C(15) 177.0(2) . 2_655 .
O(1) Ru(1) N(2) C(10) 122.4(5) 2_655 2_655 2_655
O(1) Ru(1) N(2) C(11) -49.4(7) 2_655 2_655 2_655
N(2) Ru(1) O(1) C(15) -8.8(6) 2_655 2_655 .
N(1) Ru(1) N(2) C(10) -165.8(5) . . .
N(1) Ru(1) N(2) C(11) 22.4(3) . . .
N(2) Ru(1) N(1) C(1) 170.7(4) . . .
N(2) Ru(1) N(1) C(12) -23.6(2) . . .
N(1) Ru(1) N(2) C(10) 19.0(5) . 2_655 2_655
N(1) Ru(1) N(2) C(11) -152.8(3) . 2_655 2_655
N(2) Ru(1) N(1) C(1) 73.1(4) 2_655 . .
N(2) Ru(1) N(1) C(12) -121.2(3) 2_655 . .
N(1) Ru(1) N(2) C(10) 19.0(5) 2_655 . .
N(1) Ru(1) N(2) C(11) -152.8(3) 2_655 . .
N(2) Ru(1) N(1) C(1) 73.1(4) . 2_655 2_655
N(2) Ru(1) N(1) C(12) -121.2(3) . 2_655 2_655
N(1) Ru(1) N(2) C(10) -165.8(5) 2_655 2_655 2_655
N(1) Ru(1) N(2) C(11) 22.4(3) 2_655 2_655 2_655
N(2) Ru(1) N(1) C(1) 170.7(4) 2_655 2_655 2_655
N(2) Ru(1) N(1) C(12) -23.6(2) 2_655 2_655 2_655
N(2) Ru(1) N(2) C(10) -63.4(5) . 2_655 2_655
N(2) Ru(1) N(2) C(11) 124.8(3) . 2_655 2_655
N(2) Ru(1) N(2) C(10) -63.4(5) 2_655 . .
N(2) Ru(1) N(2) C(11) 124.8(3) 2_655 . .
Ru(1) N(1) C(1) C(2) 159.8(4) . . .
Ru(1) N(1) C(1) C(14) -20.7(7) . . .
Ru(1) N(1) C(12) C(4) -163.2(4) . . .
Ru(1) N(1) C(12) C(11) 21.1(5) . . .
C(1) N(1) C(12) C(4) 4.8(7) . . .
C(1) N(1) C(12) C(11) -171.0(4) . . .
C(12) N(1) C(1) C(2) -4.9(7) . . .
C(12) N(1) C(1) C(14) 174.6(4) . . .
Ru(1) N(2) C(10) C(9) -165.6(4) . . .
Ru(1) N(2) C(10) C(13) 13.4(8) . . .
Ru(1) N(2) C(11) C(7) 165.7(4) . . .
Ru(1) N(2) C(11) C(12) -17.9(5) . . .
C(10) N(2) C(11) C(7) -7.3(7) . . .
C(10) N(2) C(11) C(12) 169.1(4) . . .
C(11) N(2) C(10) C(9) 5.6(8) . . .
C(11) N(2) C(10) C(13) -175.4(5) . . .
N(1) C(1) C(2) C(3) 1.1(9) . . .
C(14) C(1) C(2) C(3) -178.3(5) . . .
C(1) C(2) C(3) C(4) 3.0(9) . . .
C(2) C(3) C(4) C(5) 174.6(6) . . .
C(2) C(3) C(4) C(12) -3.1(8) . . .
C(3) C(4) C(5) C(6) -173.9(6) . . .
C(3) C(4) C(12) N(1) -0.8(8) . . .
C(3) C(4) C(12) C(11) 174.8(5) . . .
C(5) C(4) C(12) N(1) -178.6(5) . . .
C(5) C(4) C(12) C(11) -3.1(8) . . .
C(12) C(4) C(5) C(6) 3.8(9) . . .
C(4) C(5) C(6) C(7) 0.2(7) . . .
C(5) C(6) C(7) C(8) 173.3(6) . . .
C(5) C(6) C(7) C(11) -5.0(9) . . .
C(6) C(7) C(8) C(9) -176.4(6) . . .
C(6) C(7) C(11) N(2) -178.1(5) . . .
C(6) C(7) C(11) C(12) 5.6(8) . . .
C(8) C(7) C(11) N(2) 3.5(8) . . .
C(8) C(7) C(11) C(12) -172.9(5) . . .
C(11) C(7) C(8) C(9) 1.9(9) . . .
C(7) C(8) C(9) C(10) -3.4(10) . . .
C(8) C(9) C(10) N(2) -0.4(9) . . .
C(8) C(9) C(10) C(13) -179.4(6) . . .
N(2) C(11) C(12) N(1) -2.3(7) . . .
N(2) C(11) C(12) C(4) -178.2(4) . . .
C(7) C(11) C(12) N(1) 174.2(4) . . .
C(7) C(11) C(12) C(4) -1.6(8) . . .
