#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006588.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_7006588
loop_
_publ_author_name
'Drahonovský, Dusan'
'Knof, Ulrich'
'Jungo, Laurence'
'Belser, Thomas'
'Neels, Antonia'
'Labat, Gaël Charles'
'Stoeckli-Evans, Helen'
'von Zelewsky, Alex'
_publ_section_title
;
 Stereoselectivity in the formation of tris-diimine complexes of
 Fe(II), Ru(II), and Os(II) with a C2-symmetric chiral derivative of
 2,2'-bipyridine.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1444
_journal_page_last               1454
_journal_paper_doi               10.1039/b512116g
_journal_year                    2006
_chemical_formula_sum            'C77 H83 Cl15 F12 N6 P2 Ru'
_chemical_formula_weight         2015.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                117.650(9)
_cell_angle_beta                 93.330(11)
_cell_angle_gamma                110.796(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8288(11)
_cell_length_b                   15.4650(14)
_cell_length_c                   15.8323(14)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.65
_cell_volume                     2309.9(5)
_computing_cell_refinement       'CELL (Stoe & Cie Company, Germany)'
_computing_data_collection       'EXPOSE (Stoe & Cie Company, Germany)'
_computing_data_reduction        'XRED (Stoe & Cie Company, Germany)'
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'IPDS, Stoe & Cie Company, Germany'
_diffrn_measurement_method       'Phi oscillation scans'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17663
_diffrn_reflns_theta_full        25.83
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         14765
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1418P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                14101
_reflns_number_total             14765
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b512116g.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1418P)^2^] 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^)+(0.1418P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2309.9(4)
_cod_original_formula_sum        'C72 H78 N6 Ru, 2(P F6), 5(C H Cl3)'
_cod_database_code               7006588
loop_
_symmetry_equiv_pos_as_xyz
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.193899(18) 0.209440(17) 0.098590(17) 0.02183(11) Uani 1 d . . .
N1 N 0.2231(5) 0.0960(4) -0.0203(4) 0.0252(11) Uani 1 d . . .
N1' N 0.3371(5) 0.1984(4) 0.1673(4) 0.0258(11) Uani 1 d . . .
N21 N 0.0513(5) 0.0941(4) 0.1083(4) 0.0283(12) Uani 1 d . . .
N21' N 0.0393(5) 0.1975(4) 0.0193(4) 0.0265(11) Uani 1 d . . .
N41 N 0.3219(5) 0.3377(4) 0.0945(4) 0.0256(11) Uani 1 d . . .
N41' N 0.1939(5) 0.3379(4) 0.2249(4) 0.0269(12) Uani 1 d . . .
C2 C 0.3186(5) 0.0737(4) -0.0001(4) 0.0278(11) Uani 1 d . . .
C3 C 0.3629(5) 0.0134(4) -0.0755(4) 0.0325(11) Uani 1 d . . .
H3 H 0.4307 0.0006 -0.0596 0.039 Uiso 1 calc R . .
C4 C 0.3081(5) -0.0269(4) -0.1722(4) 0.0291(11) Uani 1 d . . .
C5 C 0.3564(6) -0.0851(5) -0.2579(5) 0.0381(14) Uani 1 d . . .
H5 H 0.4240 -0.1022 -0.2517 0.046 Uiso 1 calc R . .
C6 C 0.2808(6) -0.1125(5) -0.3558(5) 0.0417(15) Uani 1 d . . .
H6 H 0.3071 -0.1515 -0.4149 0.050 Uiso 1 calc R . .
C7 C 0.2617(7) -0.0137(6) -0.3465(5) 0.0424(15) Uani 1 d . . .
C8 C 0.1507(5) -0.0479(5) -0.2999(5) 0.0388(13) Uani 1 d . . .
H8 H 0.0764 -0.0364 -0.3143 0.047 Uiso 1 calc R . .
C9 C 0.2066(6) -0.0069(5) -0.1943(5) 0.0301(14) Uani 1 d . . .
C10 C 0.1681(5) 0.0534(4) -0.1166(4) 0.0295(11) Uani 1 d . . .
H10 H 0.0992 0.0657 -0.1313 0.035 Uiso 1 calc R . .
C11 C 0.1393(6) -0.1672(5) -0.3634(5) 0.0432(15) Uani 1 d . . .
H11A H 0.1204 -0.2083 -0.3300 0.052 Uiso 1 calc R . .
H11B H 0.0841 -0.2094 -0.4308 0.052 Uiso 1 calc R . .
C12 C 0.3668(7) 0.0971(6) -0.2848(6) 0.0521(17) Uani 1 d . . .
H12A H 0.3391 0.1499 -0.2827 0.078 Uiso 1 calc R . .
H12B H 0.4374 0.1010 -0.3135 0.078 Uiso 1 calc R . .
H12C H 0.3922 0.1125 -0.2181 0.078 Uiso 1 calc R . .
C13 C 0.2095(11) -0.0349(10) -0.4486(7) 0.073(3) Uani 1 d . . .
H13A H 0.1584 0.0037 -0.4427 0.109 Uiso 1 calc R . .
H13B H 0.1585 -0.1119 -0.4934 0.109 Uiso 1 calc R . .
H13C H 0.2785 -0.0099 -0.4742 0.109 Uiso 1 calc R . .
C2' C 0.3726(5) 0.1221(4) 0.1053(4) 0.0288(11) Uani 1 d . . .
C3' C 0.4548(6) 0.0938(5) 0.1433(5) 0.0396(13) Uani 1 d . . .
H3' H 0.4785 0.0408 0.1002 0.048 Uiso 1 calc R . .
C4' C 0.5001(6) 0.1445(5) 0.2443(5) 0.0381(13) Uani 1 d . . .
C5' C 0.5794(7) 0.1101(7) 0.2922(6) 0.054(2) Uani 1 d . . .
H5' H 0.6015 0.0528 0.2578 0.065 Uiso 1 calc R . .
C6' C 0.6167(9) 0.1853(8) 0.4062(7) 0.063(3) Uani 1 d . . .
H6' H 0.6709 0.1715 0.4438 0.075 Uiso 1 calc R . .
C7' C 0.4970(9) 0.1921(9) 0.4425(7) 0.061(2) Uani 1 d . . .
C8' C 0.5233(6) 0.2819(6) 0.4172(5) 0.0459(15) Uani 1 d . . .
H8' H 0.5041 0.3429 0.4605 0.055 Uiso 1 calc R . .
C9' C 0.4701(6) 0.2278(5) 0.3075(5) 0.0315(13) Uani 1 d . . .
C10' C 0.3854(5) 0.2497(4) 0.2645(4) 0.0303(11) Uani 1 d . . .
H10' H 0.3616 0.3032 0.3064 0.036 Uiso 1 calc R . .
C11' C 0.6638(7) 0.3043(8) 0.4340(6) 0.063(2) Uani 1 d . . .
H11C H 0.7039 0.3201 0.3872 0.075 Uiso 1 calc R . .
H11D H 0.7148 0.3574 0.5025 0.075 Uiso 1 calc R . .
C13' C 0.3712(11) 0.0928(8) 0.3933(8) 0.079(3) Uani 1 d . . .
H13D H 0.3066 0.1131 0.4194 0.118 Uiso 1 calc R . .
H13E H 0.3761 0.0388 0.4066 0.118 Uiso 1 calc R . .
H13F H 0.3507 0.0631 0.3224 0.118 Uiso 1 calc R . .
C12' C 0.5249(13) 0.2395(11) 0.5551(7) 0.088(4) Uani 1 d . . .
H12D H 0.4720 0.2756 0.5815 0.132 Uiso 1 calc R . .
H12E H 0.6124 0.2911 0.5862 0.132 Uiso 1 calc R . .
H12F H 0.5079 0.1815 0.5684 0.132 Uiso 1 calc R . .
C22 C -0.0671(5) 0.0712(4) 0.0664(4) 0.0277(10) Uani 1 d . . .
C23 C -0.1710(5) 0.0094(4) 0.0839(4) 0.0314(11) Uani 1 d . . .
H23 H -0.2524 -0.0058 0.0546 0.038 Uiso 1 calc R . .
C24 C -0.1540(5) -0.0297(4) 0.1445(4) 0.0315(11) Uani 1 d . . .
C25 C -0.2606(5) -0.0891(5) 0.1755(5) 0.0353(14) Uani 1 d . . .
H25 H -0.3455 -0.1055 0.1550 0.042 Uiso 1 calc R . .
C27 C -0.0910(6) -0.0201(6) 0.3288(6) 0.0450(16) Uani 1 d . . .
C26 C -0.2091(6) -0.1180(5) 0.2441(5) 0.0379(13) Uani 1 d . . .
H26 H -0.2732 -0.1587 0.2659 0.045 Uiso 1 calc R . .
C28 C -0.0173(5) -0.0514(5) 0.2492(5) 0.0391(13) Uani 1 d . . .
H28 H 0.0687 -0.0403 0.2733 0.047 Uiso 1 calc R . .
C29 C -0.0321(5) -0.0103(5) 0.1838(5) 0.0295(13) Uani 1 d . . .
C30 C 0.0660(5) 0.0514(4) 0.1631(4) 0.0275(11) Uani 1 d . . .
H30 H 0.1478 0.0644 0.1889 0.033 Uiso 1 calc R . .
C31 C -0.1230(6) -0.1704(5) 0.1982(6) 0.0460(16) Uani 1 d . . .
H31A H -0.1457 -0.2099 0.1257 0.055 Uiso 1 calc R . .
H31B H -0.1086 -0.2135 0.2238 0.055 Uiso 1 calc R . .
C32 C -0.0572(7) -0.0390(8) 0.4099(7) 0.063(2) Uani 1 d . . .
H32A H 0.0080 0.0277 0.4650 0.095 Uiso 1 calc R . .
H32B H -0.0270 -0.0946 0.3850 0.095 Uiso 1 calc R . .
H32C H -0.1308 -0.0623 0.4321 0.095 Uiso 1 calc R . .
C33 C -0.0861(7) 0.0928(6) 0.3752(6) 0.0561(18) Uani 1 d . . .
H33A H -0.0004 0.1466 0.4115 0.084 Uiso 1 calc R . .
H33B H -0.1393 0.1007 0.4200 0.084 Uiso 1 calc R . .
H33C H -0.1155 0.1030 0.3235 0.084 Uiso 1 calc R . .
C22' C -0.0734(5) 0.1220(4) 0.0097(4) 0.0292(11) Uani 1 d . . .
C23' C -0.1828(5) 0.0961(5) -0.0525(5) 0.0362(12) Uani 1 d . . .
H23' H -0.2594 0.0430 -0.0594 0.043 Uiso 1 calc R . .
C24' C -0.1799(5) 0.1480(5) -0.1045(5) 0.0393(13) Uani 1 d . . .
C25' C -0.2942(6) 0.1184(7) -0.1796(7) 0.0565(19) Uani 1 d . . .
H25' H -0.3754 0.0652 -0.1953 0.068 Uiso 1 calc R . .
C26' C -0.2563(7) 0.1887(8) -0.2259(7) 0.060(2) Uani 1 d . . .
H26' H -0.3259 0.1760 -0.2745 0.072 Uiso 1 calc R . .
C27' C -0.1355(8) 0.1956(9) -0.2587(7) 0.062(3) Uani 1 d . . .
C28' C -0.0637(6) 0.2846(6) -0.1479(6) 0.0460(15) Uani 1 d . . .
H28' H 0.0166 0.3444 -0.1353 0.055 Uiso 1 calc R . .
C29' C -0.0635(6) 0.2307(5) -0.0897(5) 0.0328(14) Uani 1 d . . .
C30' C 0.0419(5) 0.2504(4) -0.0280(4) 0.0309(11) Uani 1 d . . .
H30' H 0.1196 0.3039 -0.0188 0.037 Uiso 1 calc R . .
C31' C -0.1803(8) 0.3078(7) -0.1419(8) 0.064(2) Uani 1 d . . .
H31C H -0.1783 0.3605 -0.1603 0.077 Uiso 1 calc R . .
H31D H -0.2023 0.3251 -0.0791 0.077 Uiso 1 calc R . .
C32' C -0.1203(10) 0.2395(11) -0.3294(9) 0.088(3) Uani 1 d . . .
H32D H -0.0406 0.2473 -0.3452 0.133 Uiso 1 calc R . .
H32E H -0.1226 0.3095 -0.2976 0.133 Uiso 1 calc R . .
H32F H -0.1882 0.1895 -0.3898 0.133 Uiso 1 calc R . .
C33' C -0.1125(9) 0.0964(8) -0.3047(6) 0.071(2) Uani 1 d . . .
H33D H -0.0268 0.1158 -0.3098 0.107 Uiso 1 calc R . .
H33E H -0.1702 0.0446 -0.3702 0.107 Uiso 1 calc R . .
H33F H -0.1258 0.0644 -0.2638 0.107 Uiso 1 calc R . .
C42 C 0.3366(5) 0.4377(4) 0.1669(4) 0.0300(11) Uani 1 d . . .
C43 C 0.4050(6) 0.5293(4) 0.1650(5) 0.0395(13) Uani 1 d . . .
H43 H 0.4137 0.5972 0.2151 0.047 Uiso 1 calc R . .
C44 C 0.4609(6) 0.5209(4) 0.0889(5) 0.0379(13) Uani 1 d . . .
C45 C 0.5297(8) 0.6174(5) 0.0751(6) 0.0533(18) Uani 1 d . . .
H45 H 0.5378 0.6880 0.1159 0.064 Uiso 1 calc R . .
C46 C 0.5820(9) 0.5810(5) -0.0139(6) 0.054(2) Uani 1 d . . .
H46 H 0.6295 0.6386 -0.0270 0.065 Uiso 1 calc R . .
C47 C 0.4776(13) 0.4716(7) -0.1083(7) 0.077(3) Uani 1 d . . .
C48 C 0.5195(7) 0.4139(5) -0.0602(6) 0.0515(18) Uani 1 d . . .
H48 H 0.5177 0.3427 -0.1063 0.062 Uiso 1 calc R . .
C49 C 0.4537(6) 0.4205(5) 0.0191(5) 0.0320(14) Uani 1 d . . .
C50 C 0.3817(5) 0.3321(4) 0.0253(4) 0.0297(12) Uani 1 d . . .
H50 H 0.3747 0.2639 -0.0226 0.036 Uiso 1 calc R . .
C51 C 0.6523(9) 0.5146(7) -0.0080(8) 0.068(3) Uani 1 d . . .
H51A H 0.6892 0.5358 0.0595 0.082 Uiso 1 calc R . .
H51B H 0.7128 0.5096 -0.0478 0.082 Uiso 1 calc R . .
C52 C 0.5307(18) 0.4531(8) -0.1998(9) 0.126(7) Uani 1 d . . .
H52A H 0.4796 0.3800 -0.2548 0.189 Uiso 1 calc R . .
H52B H 0.6165 0.4631 -0.1835 0.189 Uiso 1 calc R . .
H52C H 0.5290 0.5045 -0.2180 0.189 Uiso 1 calc R . .
C53 C 0.3457(11) 0.4550(7) -0.1270(8) 0.081(3) Uani 1 d . . .
H53A H 0.2908 0.3781 -0.1651 0.121 Uiso 1 calc R . .
H53B H 0.3338 0.4881 -0.1639 0.121 Uiso 1 calc R . .
H53C H 0.3258 0.4880 -0.0644 0.121 Uiso 1 calc R . .
C42' C 0.2717(5) 0.4369(4) 0.2429(4) 0.0309(11) Uani 1 d . . .
C43' C 0.2892(6) 0.5306(4) 0.3321(5) 0.0430(15) Uani 1 d . . .
H43' H 0.3403 0.5995 0.3435 0.052 Uiso 1 calc R . .
C44' C 0.2314(6) 0.5213(5) 0.4024(5) 0.0453(16) Uani 1 d . . .
C45' C 0.2540(9) 0.6166(5) 0.5036(6) 0.067(3) Uani 1 d . . .
H45' H 0.3087 0.6889 0.5265 0.081 Uiso 1 calc R . .
C46' C 0.1745(9) 0.5782(6) 0.5635(6) 0.059(2) Uani 1 d . . .
H46' H 0.1840 0.6362 0.6307 0.071 Uiso 1 calc R . .
C47' C 0.1846(9) 0.4759(6) 0.5574(6) 0.059(2) Uani 1 d . . .
C48' C 0.0840(6) 0.4115(5) 0.4578(5) 0.0484(17) Uani 1 d . . .
H48' H 0.0208 0.3388 0.4391 0.058 Uiso 1 calc R . .
C49' C 0.1457(7) 0.4197(5) 0.3816(6) 0.0385(16) Uani 1 d . . .
C50' C 0.1314(5) 0.3291(4) 0.2899(4) 0.0316(12) Uani 1 d . . .
H50' H 0.0751 0.2597 0.2743 0.038 Uiso 1 calc R . .
C51' C 0.0408(9) 0.5055(6) 0.4994(7) 0.063(3) Uani 1 d . . .
H51C H 0.0164 0.5220 0.4504 0.076 Uiso 1 calc R . .
H51D H -0.0220 0.4976 0.5363 0.076 Uiso 1 calc R . .
C52' C 0.1361(13) 0.4571(8) 0.6356(8) 0.088(4) Uani 1 d . . .
H52D H 0.1226 0.3852 0.6204 0.131 Uiso 1 calc R . .
H52E H 0.0574 0.4633 0.6375 0.131 Uiso 1 calc R . .
H52F H 0.1969 0.5106 0.6994 0.131 Uiso 1 calc R . .
C53' C 0.3109(9) 0.4682(8) 0.5577(7) 0.075(3) Uani 1 d . . .
H53D H 0.2994 0.3984 0.5476 0.112 Uiso 1 calc R . .
H53E H 0.3716 0.5254 0.6208 0.112 Uiso 1 calc R . .
H53F H 0.3414 0.4759 0.5049 0.112 Uiso 1 calc R . .
C54 C 0.0573(11) -0.2980(9) -0.1055(8) 0.101(4) Uani 1 d D . .
H54A H 0.1410 -0.2946 -0.0874 0.122 Uiso 0.50 calc PR A 1
H54B H 0.1465 -0.2848 -0.0991 0.122 Uiso 0.50 d PR A 2
C55 C 0.2373(16) -0.2702(12) 0.1951(13) 0.073(5) Uiso 0.50 d PD B 1
H55 H 0.2981 -0.2549 0.2515 0.087 Uiso 0.50 calc PR B 1
C55A C 0.226(5) -0.260(4) 0.199(4) 0.25(4) Uiso 0.50 d PD C 2
H55A H 0.3080 -0.2262 0.2471 0.300 Uiso 0.50 calc PR C 2
C56 C 0.7080(8) 0.6415(8) 0.3937(8) 0.090(3) Uani 1 d D . .
H56A H 0.6739 0.6937 0.4311 0.107 Uiso 0.50 calc PR D 1
H56B H 0.6686 0.6922 0.4128 0.107 Uiso 0.50 d PR D 2
C57 C -0.2056(14) 0.3735(14) 0.1914(11) 0.120(5) Uani 1 d . . .
H57 H -0.2169 0.4249 0.2534 0.145 Uiso 1 calc R . .
C58 C 0.6970(13) -0.2411(12) 0.7229(10) 0.100(4) Uani 1 d . . .
H58 H 0.6538 -0.2321 0.7759 0.120 Uiso 1 calc R . .
P1 P 0.4671(2) -0.21731(14) -0.09618(16) 0.0561(5) Uani 1 d . . .
P2 P 0.53363(18) -0.12187(15) 0.44090(15) 0.0534(5) Uani 1 d D . .
F1 F 0.4352(8) -0.3066(7) -0.2064(6) 0.135(3) Uani 1 d . . .
F2 F 0.5059(7) -0.1216(6) 0.0141(6) 0.116(3) Uani 1 d . . .
F3 F 0.5961(7) -0.2244(5) -0.0776(5) 0.0896(19) Uani 1 d . . .
F4 F 0.3984(9) -0.3056(7) -0.0714(8) 0.137(3) Uani 1 d . . .
F5 F 0.3410(5) -0.2061(5) -0.1139(6) 0.099(2) Uani 1 d . . .
F6 F 0.5378(5) -0.1246(5) -0.1165(7) 0.107(3) Uani 1 d . . .
F7 F 0.5090(10) -0.2027(9) 0.3242(8) 0.067(2) Uiso 0.50 d PD E 1
F8 F 0.5598(12) -0.0425(11) 0.5565(10) 0.090(3) Uiso 0.50 d PD E 1
F9 F 0.6638(14) -0.1319(12) 0.4682(12) 0.104(4) Uiso 0.50 d PD E 1
F10 F 0.4301(18) -0.0920(16) 0.4187(15) 0.131(6) Uiso 0.50 d PD E 1
F11 F 0.4622(16) -0.2147(14) 0.4648(14) 0.110(4) Uiso 0.50 d PD E 1
F12 F 0.6290(16) -0.0274(13) 0.4285(13) 0.112(4) Uiso 0.50 d PD E 1
F7A F 0.5308(18) -0.2238(15) 0.3503(15) 0.125(6) Uiso 0.50 d PD E 2
F8A F 0.511(3) -0.020(2) 0.517(2) 0.176(9) Uiso 0.50 d PD E 2
F9A F 0.6695(15) -0.0494(13) 0.4611(13) 0.109(4) Uiso 0.50 d PD E 2
F10A F 0.3827(11) -0.2013(9) 0.4173(9) 0.078(3) Uiso 0.50 d PD E 2
F11A F 0.517(3) -0.087(2) 0.364(2) 0.190(10) Uiso 0.50 d PD E 2
F12A F 0.533(4) -0.143(3) 0.531(3) 0.225(13) Uiso 0.50 d PD E 2
Cl1A Cl -0.0476(11) -0.3727(9) -0.0640(9) 0.148(3) Uiso 0.50 d PD F 1
Cl1 Cl -0.0095(12) -0.4120(10) -0.0945(10) 0.159(4) Uiso 0.50 d PD F 2
Cl2 Cl 0.0344(10) -0.3121(8) -0.2174(7) 0.118(3) Uiso 0.50 d PD F 1
Cl2A Cl -0.0157(9) -0.3551(8) -0.2321(7) 0.115(2) Uiso 0.50 d PD F 2
Cl3 Cl 0.0607(7) -0.1739(5) -0.0283(4) 0.181(3) Uani 1 d . . .
Cl4 Cl 0.1700(7) -0.4084(6) 0.1072(6) 0.0919(16) Uiso 0.50 d PD B 1
Cl4A Cl 0.180(3) -0.403(3) 0.141(3) 0.344(17) Uiso 0.50 d PD C 2
Cl5 Cl 0.3175(8) -0.2103(7) 0.1341(6) 0.117(2) Uiso 0.50 d PD B 1
Cl5A Cl 0.2443(13) -0.1754(11) 0.1487(11) 0.173(4) Uiso 0.50 d PD C 2
Cl6 Cl 0.1288(8) -0.2236(7) 0.2380(7) 0.121(2) Uiso 0.50 d PD B 1
Cl6A Cl 0.1156(12) -0.2562(11) 0.2708(10) 0.160(4) Uiso 0.50 d PD C 2
Cl7 Cl 0.8438(8) 0.6579(8) 0.4650(7) 0.125(2) Uiso 0.50 d PD G 1
Cl7A Cl 0.8366(7) 0.7183(7) 0.4932(6) 0.116(2) Uiso 0.50 d PD G 2
Cl8 Cl 0.6066(5) 0.5029(5) 0.3536(5) 0.0801(14) Uiso 0.50 d PD G 1
Cl8A Cl 0.5879(7) 0.5328(6) 0.3807(6) 0.103(2) Uiso 0.50 d PD G 2
Cl9 Cl 0.7401(5) 0.6396(4) 0.2890(3) 0.1322(15) Uani 1 d D . .
Cl10 Cl -0.1909(3) 0.2706(4) 0.2041(3) 0.1168(12) Uani 1 d . . .
Cl11 Cl -0.0780(4) 0.4405(5) 0.1679(5) 0.169(2) Uani 1 d . . .
Cl12 Cl -0.3424(3) 0.3105(4) 0.0925(4) 0.1397(17) Uani 1 d . . .
Cl13 Cl 0.8556(4) -0.1543(3) 0.7786(4) 0.1312(15) Uani 1 d . . .
Cl14 Cl 0.6738(4) -0.3777(3) 0.6562(4) 0.1250(12) Uani 1 d . . .
Cl15 Cl 0.6292(4) -0.2118(4) 0.6458(3) 0.1194(11) Uani 1 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'
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'
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'
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
N1 Ru1 N21 92.7(2) . . ?
N1 Ru1 N41 93.9(2) . . ?
N21 Ru1 N41 171.7(2) . . ?
N1 Ru1 N21' 95.7(2) . . ?
N21 Ru1 N21' 78.8(2) . . ?
N41 Ru1 N21' 95.6(2) . . ?
N1 Ru1 N1' 78.9(2) . . ?
N21 Ru1 N1' 95.6(2) . . ?
N41 Ru1 N1' 90.5(2) . . ?
N21' Ru1 N1' 172.1(2) . . ?
N1 Ru1 N41' 171.2(2) . . ?
N21 Ru1 N41' 94.6(2) . . ?
N41 Ru1 N41' 79.3(2) . . ?
N21' Ru1 N41' 90.6(2) . . ?
N1' Ru1 N41' 95.4(2) . . ?
C10 N1 C2 117.5(5) . . ?
C10 N1 Ru1 125.8(4) . . ?
C2 N1 Ru1 116.0(4) . . ?
C10' N1' C2' 119.3(5) . . ?
C10' N1' Ru1 125.7(4) . . ?
C2' N1' Ru1 114.6(4) . . ?
C30 N21 C22 118.5(5) . . ?
C30 N21 Ru1 124.9(4) . . ?
C22 N21 Ru1 115.9(4) . . ?
C30' N21' C22' 119.1(5) . . ?
C30' N21' Ru1 125.6(4) . . ?
C22' N21' Ru1 115.1(4) . . ?
C50 N41 C42 118.1(5) . . ?
C50 N41 Ru1 126.6(4) . . ?
C42 N41 Ru1 115.1(4) . . ?
C50' N41' C42' 120.2(5) . . ?
C50' N41' Ru1 124.9(4) . . ?
C42' N41' Ru1 114.7(4) . . ?
N1 C2 C3 121.3(5) . . ?
N1 C2 C2' 114.2(4) . . ?
C3 C2 C2' 124.4(5) . . ?
C4 C3 C2 120.4(5) . . ?
C3 C4 C9 118.8(5) . . ?
C3 C4 C5 123.9(5) . . ?
C9 C4 C5 117.1(6) . . ?
C4 C5 C6 111.2(5) . . ?
C5 C6 C11 108.0(6) . . ?
C5 C6 C7 111.9(5) . . ?
C11 C6 C7 88.5(5) . . ?
C12 C7 C13 110.5(7) . . ?
C12 C7 C6 119.1(6) . . ?
C13 C7 C6 111.0(6) . . ?
C12 C7 C8 117.9(5) . . ?
C13 C7 C8 110.6(7) . . ?
C6 C7 C8 85.4(5) . . ?
C9 C8 C11 107.2(5) . . ?
C9 C8 C7 108.3(5) . . ?
C11 C8 C7 86.3(5) . . ?
C10 C9 C4 117.8(6) . . ?
C10 C9 C8 123.9(5) . . ?
C4 C9 C8 118.2(5) . . ?
N1 C10 C9 124.1(5) . . ?
C6 C11 C8 85.9(4) . . ?
N1' C2' C3' 120.6(5) . . ?
N1' C2' C2 115.2(4) . . ?
C3' C2' C2 124.2(5) . . ?
C4' C3' C2' 119.4(5) . . ?
C3' C4' C9' 119.7(5) . . ?
C3' C4' C5' 122.6(5) . . ?
C9' C4' C5' 117.6(6) . . ?
C4' C5' C6' 109.0(5) . . ?
C11' C6' C5' 109.9(8) . . ?
C11' C6' C7' 88.4(7) . . ?
C5' C6' C7' 110.0(7) . . ?
C13' C7' C12' 108.3(9) . . ?
C13' C7' C8' 120.1(7) . . ?
C12' C7' C8' 111.5(8) . . ?
C13' C7' C6' 120.4(8) . . ?
C12' C7' C6' 110.3(8) . . ?
C8' C7' C6' 84.6(7) . . ?
C9' C8' C11' 106.6(6) . . ?
C9' C8' C7' 108.0(6) . . ?
C11' C8' C7' 89.1(6) . . ?
C10' C9' C4' 117.6(6) . . ?
C10' C9' C8' 124.4(5) . . ?
C4' C9' C8' 117.8(5) . . ?
N1' C10' C9' 123.2(5) . . ?
C6' C11' C8' 85.8(6) . . ?
N21 C22 C23 120.8(5) . . ?
N21 C22 C22' 114.5(5) . . ?
C23 C22 C22' 124.6(5) . . ?
C24 C23 C22 120.0(5) . . ?
C23 C24 C29 119.1(5) . . ?
C23 C24 C25 123.7(5) . . ?
C29 C24 C25 117.2(5) . . ?
C26 C25 C24 110.1(5) . . ?
C32 C27 C33 109.1(7) . . ?
C32 C27 C26 112.8(6) . . ?
C33 C27 C26 118.7(6) . . ?
C32 C27 C28 112.1(6) . . ?
C33 C27 C28 117.4(6) . . ?
C26 C27 C28 85.0(5) . . ?
C25 C26 C31 108.7(6) . . ?
C25 C26 C27 112.4(5) . . ?
C31 C26 C27 88.3(5) . . ?
C29 C28 C27 110.2(5) . . ?
C29 C28 C31 106.9(5) . . ?
C27 C28 C31 86.9(5) . . ?
C30 C29 C24 117.5(6) . . ?
C30 C29 C28 124.7(5) . . ?
C24 C29 C28 117.6(5) . . ?
N21 C30 C29 123.9(5) . . ?
C26 C31 C28 85.7(5) . . ?
N21' C22' C23' 120.7(6) . . ?
N21' C22' C22 115.0(5) . . ?
C23' C22' C22 124.3(5) . . ?
C22' C23' C24' 120.4(5) . . ?
C23' C24' C29' 118.5(5) . . ?
C23' C24' C25' 123.4(6) . . ?
C29' C24' C25' 118.1(6) . . ?
C24' C25' C26' 109.5(6) . . ?
C25' C26' C27' 113.6(7) . . ?
C25' C26' C31' 108.5(8) . . ?
C27' C26' C31' 87.2(7) . . ?
C33' C27' C26' 118.8(8) . . ?
C33' C27' C32' 107.3(9) . . ?
C26' C27' C32' 111.7(8) . . ?
C33' C27' C28' 118.2(7) . . ?
C26' C27' C28' 86.3(7) . . ?
C32' C27' C28' 113.6(9) . . ?
C29' C28' C31' 106.7(6) . . ?
C29' C28' C27' 109.0(6) . . ?
C31' C28' C27' 86.2(6) . . ?
C30' C29' C24' 117.5(6) . . ?
C30' C29' C28' 125.3(5) . . ?
C24' C29' C28' 117.0(5) . . ?
N21' C30' C29' 123.6(5) . . ?
C28' C31' C26' 86.8(6) . . ?
N41 C42 C43 121.3(6) . . ?
N41 C42 C42' 114.4(5) . . ?
C43 C42 C42' 124.3(5) . . ?
C42 C43 C44 119.7(5) . . ?
C43 C44 C49 119.1(5) . . ?
C43 C44 C45 123.5(5) . . ?
C49 C44 C45 117.4(6) . . ?
C46 C45 C44 109.9(5) . . ?
C45 C46 C51 109.0(7) . . ?
C45 C46 C47 111.1(7) . . ?
C51 C46 C47 88.6(7) . . ?
C53 C47 C52 113.4(12) . . ?
C53 C47 C48 120.0(8) . . ?
C52 C47 C48 108.2(10) . . ?
C53 C47 C46 120.1(8) . . ?
C52 C47 C46 107.3(9) . . ?
C48 C47 C46 84.2(7) . . ?
C49 C48 C51 106.6(6) . . ?
C49 C48 C47 107.0(6) . . ?
C51 C48 C47 88.6(7) . . ?
C50 C49 C44 117.6(6) . . ?
C50 C49 C48 124.0(5) . . ?
C44 C49 C48 118.4(5) . . ?
N41 C50 C49 124.0(5) . . ?
C46 C51 C48 85.9(7) . . ?
N41' C42' C43' 119.9(5) . . ?
N41' C42' C42 115.9(5) . . ?
C43' C42' C42 124.2(5) . . ?
C44' C43' C42' 120.0(5) . . ?
C43' C44' C49' 120.0(5) . . ?
C43' C44' C45' 123.6(6) . . ?
C49' C44' C45' 116.5(6) . . ?
C44' C45' C46' 110.3(5) . . ?
C51' C46' C45' 108.3(8) . . ?
C51' C46' C47' 88.8(6) . . ?
C45' C46' C47' 111.4(6) . . ?
C52' C47' C53' 108.3(9) . . ?
C52' C47' C48' 113.3(8) . . ?
C53' C47' C48' 118.5(6) . . ?
C52' C47' C46' 110.9(7) . . ?
C53' C47' C46' 119.8(8) . . ?
C48' C47' C46' 84.4(7) . . ?
C49' C48' C47' 108.9(6) . . ?
C49' C48' C51' 105.6(6) . . ?
C47' C48' C51' 88.1(6) . . ?
C44' C49' C50' 116.7(6) . . ?
C44' C49' C48' 119.1(6) . . ?
C50' C49' C48' 124.0(6) . . ?
N41' C50' C49' 123.0(5) . . ?
C46' C51' C48' 85.8(6) . . ?
Cl2 C54 Cl3 103.8(7) . . ?
Cl2 C54 Cl1 119.6(9) . . ?
Cl3 C54 Cl1 125.3(8) . . ?
Cl2 C54 Cl1A 127.3(9) . . ?
Cl3 C54 Cl1A 98.5(7) . . ?
Cl1 C54 Cl1A 28.6(5) . . ?
Cl2 C54 Cl2A 21.0(4) . . ?
Cl3 C54 Cl2A 113.7(8) . . ?
Cl1 C54 Cl2A 100.2(8) . . ?
Cl1A C54 Cl2A 106.5(8) . . ?
Cl6 C55 Cl5 111.8(10) . . ?
Cl6 C55 Cl4 113.0(10) . . ?
Cl5 C55 Cl4 104.1(9) . . ?
Cl5A C55A Cl6A 113.2(18) . . ?
Cl5A C55A Cl4A 132(3) . . ?
Cl6A C55A Cl4A 95.6(19) . . ?
Cl8A C56 Cl7A 121.1(7) . . ?
Cl8A C56 Cl9 118.3(6) . . ?
Cl7A C56 Cl9 113.6(6) . . ?
Cl8A C56 Cl7 106.2(7) . . ?
Cl7A C56 Cl7 28.7(4) . . ?
Cl9 C56 Cl7 108.1(6) . . ?
Cl8A C56 Cl8 19.0(3) . . ?
Cl7A C56 Cl8 121.7(7) . . ?
Cl9 C56 Cl8 105.5(6) . . ?
Cl7 C56 Cl8 99.3(6) . . ?
Cl11 C57 Cl10 111.1(7) . . ?
Cl11 C57 Cl12 110.9(9) . . ?
Cl10 C57 Cl12 107.2(10) . . ?
Cl15 C58 Cl13 112.4(8) . . ?
Cl15 C58 Cl14 110.0(7) . . ?
Cl13 C58 Cl14 110.8(7) . . ?
F1 P1 F4 90.1(6) . . ?
F1 P1 F6 92.3(6) . . ?
F4 P1 F6 177.6(6) . . ?
F1 P1 F2 176.2(6) . . ?
F4 P1 F2 93.6(6) . . ?
F6 P1 F2 84.1(5) . . ?
F1 P1 F5 92.2(5) . . ?
F4 P1 F5 89.9(4) . . ?
F6 P1 F5 90.0(3) . . ?
F2 P1 F5 88.9(4) . . ?
F1 P1 F3 88.7(4) . . ?
F4 P1 F3 91.9(4) . . ?
F6 P1 F3 88.1(3) . . ?
F2 P1 F3 90.2(3) . . ?
F5 P1 F3 178.0(3) . . ?
F9A P2 F10 120.5(10) . . ?
F9A P2 F7A 96.2(10) . . ?
F10 P2 F7A 112.7(11) . . ?
F9A P2 F11A 81.8(13) . . ?
F10 P2 F11A 52.9(12) . . ?
F7A P2 F11A 84.4(13) . . ?
F9A P2 F8 82.2(8) . . ?
F10 P2 F8 90.6(9) . . ?
F7A P2 F8 153.0(10) . . ?
F11A P2 F8 121.7(12) . . ?
F9A P2 F12A 103.6(16) . . ?
F10 P2 F12A 115.0(15) . . ?
F7A P2 F12A 106.6(16) . . ?
F11A P2 F12A 166.9(16) . . ?
F8 P2 F12A 48.7(13) . . ?
F9A P2 F12 34.6(7) . . ?
F10 P2 F12 87.6(10) . . ?
F7A P2 F12 101.4(10) . . ?
F11A P2 F12 49.3(12) . . ?
F8 P2 F12 92.6(8) . . ?
F12A P2 F12 132.2(16) . . ?
F9A P2 F7 97.2(7) . . ?
F10 P2 F7 90.3(9) . . ?
F7A P2 F7 26.3(8) . . ?
F11A P2 F7 58.8(11) . . ?
F8 P2 F7 179.1(7) . . ?
F12A P2 F7 130.9(15) . . ?
F12 P2 F7 87.4(8) . . ?
F9A P2 F11 134.2(10) . . ?
F10 P2 F11 103.0(10) . . ?
F7A P2 F11 78.2(10) . . ?
F11A P2 F11 141.0(14) . . ?
F8 P2 F11 83.7(8) . . ?
F12A P2 F11 39.5(13) . . ?
F12 P2 F11 168.8(10) . . ?
F7 P2 F11 96.2(8) . . ?
F9A P2 F8A 91.0(12) . . ?
F10 P2 F8A 53.9(11) . . ?
F7A P2 F8A 166.6(13) . . ?
F11A P2 F8A 85.5(15) . . ?
F8 P2 F8A 39.4(10) . . ?
F12A P2 F8A 82.6(16) . . ?
F12 P2 F8A 78.4(12) . . ?
F7 P2 F8A 141.4(12) . . ?
F11 P2 F8A 104.7(12) . . ?
F9A P2 F9 48.7(8) . . ?
F10 P2 F9 169.2(9) . . ?
F7A P2 F9 72.4(9) . . ?
F11A P2 F9 120.2(12) . . ?
F8 P2 F9 87.0(7) . . ?
F12A P2 F9 70.9(14) . . ?
F12 P2 F9 82.0(8) . . ?
F7 P2 F9 92.1(7) . . ?
F11 P2 F9 87.3(8) . . ?
F8A P2 F9 120.5(12) . . ?
F9A P2 F10A 179.0(9) . . ?
F10 P2 F10A 58.6(9) . . ?
F7A P2 F10A 83.8(8) . . ?
F11A P2 F10A 97.2(12) . . ?
F8 P2 F10A 98.2(6) . . ?
F12A P2 F10A 77.4(15) . . ?
F12 P2 F10A 144.4(8) . . ?
F7 P2 F10A 82.3(6) . . ?
F11 P2 F10A 46.8(7) . . ?
F8A P2 F10A 88.8(11) . . ?
F9 P2 F10A 132.2(7) . . ?
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 N1 2.045(5) . ?
Ru1 N21 2.049(6) . ?
Ru1 N41 2.057(5) . ?
Ru1 N21' 2.057(5) . ?
Ru1 N1' 2.060(5) . ?
Ru1 N41' 2.064(5) . ?
N1 C10 1.353(8) . ?
N1 C2 1.353(7) . ?
N1' C10' 1.330(8) . ?
N1' C2' 1.364(7) . ?
N21 C30 1.348(8) . ?
N21 C22 1.360(8) . ?
N21' C30' 1.335(8) . ?
N21' C22' 1.367(7) . ?
N41 C50 1.325(8) . ?
N41 C42 1.370(7) . ?
N41' C50' 1.330(8) . ?
N41' C42' 1.355(7) . ?
C2 C3 1.399(7) . ?
C2 C2' 1.459(8) . ?
C3 C4 1.365(8) . ?
C4 C9 1.406(8) . ?
C4 C5 1.517(8) . ?
C5 C6 1.531(10) . ?
C6 C11 1.551(9) . ?
C6 C7 1.564(9) . ?
C7 C12 1.493(10) . ?
C7 C13 1.533(11) . ?
C7 C8 1.590(9) . ?
C8 C9 1.491(10) . ?
C8 C11 1.588(8) . ?
C9 C10 1.375(8) . ?
C2' C3' 1.406(7) . ?
C3' C4' 1.378(9) . ?
C4' C9' 1.398(8) . ?
C4' C5' 1.545(8) . ?
C5' C6' 1.549(11) . ?
C6' C11' 1.543(14) . ?
C6' C7' 1.579(13) . ?
C7' C13' 1.520(15) . ?
C7' C12' 1.540(13) . ?
C7' C8' 1.552(13) . ?
C8' C9' 1.505(9) . ?
C8' C11' 1.552(10) . ?
C9' C10' 1.398(8) . ?
C22 C23 1.397(7) . ?
C22 C22' 1.456(8) . ?
C23 C24 1.389(9) . ?
C24 C29 1.405(8) . ?
C24 C25 1.531(8) . ?
C25 C26 1.523(9) . ?
C27 C32 1.505(12) . ?
C27 C33 1.524(11) . ?
C27 C26 1.562(9) . ?
C27 C28 1.563(9) . ?
C26 C31 1.532(9) . ?
C28 C29 1.475(9) . ?
C28 C31 1.571(9) . ?
C29 C30 1.383(8) . ?
C22' C23' 1.386(8) . ?
C23' C24' 1.386(9) . ?
C24' C29' 1.422(9) . ?
C24' C25' 1.523(8) . ?
C25' C26' 1.534(12) . ?
C26' C27' 1.534(13) . ?
C26' C31' 1.543(14) . ?
C27' C33' 1.496(15) . ?
C27' C32' 1.547(14) . ?
C27' C28' 1.565(12) . ?
C28' C29' 1.502(10) . ?
C28' C31' 1.540(10) . ?
C29' C30' 1.385(8) . ?
C42 C43 1.375(8) . ?
C42 C42' 1.467(8) . ?
C43 C44 1.383(9) . ?
C44 C49 1.394(8) . ?
C44 C45 1.548(8) . ?
C45 C46 1.517(11) . ?
C46 C51 1.562(14) . ?
C46 C47 1.605(12) . ?
C47 C53 1.477(17) . ?
C47 C52 1.556(14) . ?
C47 C48 1.589(14) . ?
C48 C49 1.498(9) . ?
C48 C51 1.580(11) . ?
C49 C50 1.382(8) . ?
C42' C43' 1.411(8) . ?
C43' C44' 1.377(10) . ?
C44' C49' 1.399(9) . ?
C44' C45' 1.513(8) . ?
C45' C46' 1.538(11) . ?
C46' C51' 1.512(14) . ?
C46' C47' 1.588(12) . ?
C47' C52' 1.497(13) . ?
C47' C53' 1.541(13) . ?
C47' C48' 1.542(12) . ?
C48' C49' 1.477(10) . ?
C48' C51' 1.577(9) . ?
C49' C50' 1.419(8) . ?
C54 Cl2 1.674(13) . ?
C54 Cl3 1.715(13) . ?
C54 Cl1 1.753(13) . ?
C54 Cl1A 1.756(13) . ?
C54 Cl2A 1.777(13) . ?
C55 Cl6 1.713(15) . ?
C55 Cl5 1.732(15) . ?
C55 Cl4 1.745(14) . ?
C55A Cl5A 1.78(2) . ?
C55A Cl6A 1.78(2) . ?
C55A Cl4A 1.80(2) . ?
C56 Cl8A 1.684(11) . ?
C56 Cl7A 1.706(11) . ?
C56 Cl9 1.711(11) . ?
C56 Cl7 1.776(12) . ?
C56 Cl8 1.806(10) . ?
C57 Cl11 1.674(17) . ?
C57 Cl10 1.758(17) . ?
C57 Cl12 1.786(16) . ?
C58 Cl15 1.731(13) . ?
C58 Cl13 1.737(14) . ?
C58 Cl14 1.772(15) . ?
P1 F1 1.553(7) . ?
P1 F4 1.557(7) . ?
P1 F6 1.571(6) . ?
P1 F2 1.573(7) . ?
P1 F5 1.585(5) . ?
P1 F3 1.590(6) . ?
P2 F9A 1.506(16) . ?
P2 F10 1.529(18) . ?
P2 F7A 1.550(18) . ?
P2 F11A 1.57(3) . ?
P2 F8 1.591(13) . ?
P2 F12A 1.60(3) . ?
P2 F12 1.602(17) . ?
P2 F7 1.612(11) . ?
P2 F11 1.612(16) . ?
P2 F8A 1.61(2) . ?
P2 F9 1.654(15) . ?
P2 F10A 1.666(12) . ?
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
N21 Ru1 N1 C10 91.3(5) . . . . ?
N41 Ru1 N1 C10 -83.7(5) . . . . ?
N21' Ru1 N1 C10 12.3(5) . . . . ?
N1' Ru1 N1 C10 -173.5(5) . . . . ?
N41' Ru1 N1 C10 -123.7(15) . . . . ?
N21 Ru1 N1 C2 -98.5(4) . . . . ?
N41 Ru1 N1 C2 86.5(4) . . . . ?
N21' Ru1 N1 C2 -177.4(4) . . . . ?
N1' Ru1 N1 C2 -3.3(4) . . . . ?
N41' Ru1 N1 C2 46.6(19) . . . . ?
N1 Ru1 N1' C10' -176.1(5) . . . . ?
N21 Ru1 N1' C10' -84.4(5) . . . . ?
N41 Ru1 N1' C10' 90.0(5) . . . . ?
N21' Ru1 N1' C10' -128.6(17) . . . . ?
N41' Ru1 N1' C10' 10.7(5) . . . . ?
N1 Ru1 N1' C2' -3.6(4) . . . . ?
N21 Ru1 N1' C2' 88.0(4) . . . . ?
N41 Ru1 N1' C2' -97.6(4) . . . . ?
N21' Ru1 N1' C2' 44(2) . . . . ?
N41' Ru1 N1' C2' -176.9(4) . . . . ?
N1 Ru1 N21 C30 90.5(5) . . . . ?
N41 Ru1 N21 C30 -126.4(17) . . . . ?
N21' Ru1 N21 C30 -174.1(5) . . . . ?
N1' Ru1 N21 C30 11.5(5) . . . . ?
N41' Ru1 N21 C30 -84.4(5) . . . . ?
N1 Ru1 N21 C22 -98.7(4) . . . . ?
N41 Ru1 N21 C22 44(2) . . . . ?
N21' Ru1 N21 C22 -3.4(4) . . . . ?
N1' Ru1 N21 C22 -177.8(4) . . . . ?
N41' Ru1 N21 C22 86.4(4) . . . . ?
N1 Ru1 N21' C30' -85.2(5) . . . . ?
N21 Ru1 N21' C30' -176.7(5) . . . . ?
N41 Ru1 N21' C30' 9.4(5) . . . . ?
N1' Ru1 N21' C30' -131.7(17) . . . . ?
N41' Ru1 N21' C30' 88.7(5) . . . . ?
N1 Ru1 N21' C22' 89.5(4) . . . . ?
N21 Ru1 N21' C22' -2.0(4) . . . . ?
N41 Ru1 N21' C22' -175.9(4) . . . . ?
N1' Ru1 N21' C22' 43(2) . . . . ?
N41' Ru1 N21' C22' -96.6(4) . . . . ?
N1 Ru1 N41 C50 7.2(5) . . . . ?
N21 Ru1 N41 C50 -135.8(16) . . . . ?
N21' Ru1 N41 C50 -89.0(5) . . . . ?
N1' Ru1 N41 C50 86.1(5) . . . . ?
N41' Ru1 N41 C50 -178.5(5) . . . . ?
N1 Ru1 N41 C42 -178.9(4) . . . . ?
N21 Ru1 N41 C42 38(2) . . . . ?
N21' Ru1 N41 C42 84.9(4) . . . . ?
N1' Ru1 N41 C42 -100.0(4) . . . . ?
N41' Ru1 N41 C42 -4.6(4) . . . . ?
N1 Ru1 N41' C50' -134.5(15) . . . . ?
N21 Ru1 N41' C50' 10.4(5) . . . . ?
N41 Ru1 N41' C50' -175.2(5) . . . . ?
N21' Ru1 N41' C50' 89.2(5) . . . . ?
N1' Ru1 N41' C50' -85.6(5) . . . . ?
N1 Ru1 N41' C42' 40.8(19) . . . . ?
N21 Ru1 N41' C42' -174.3(4) . . . . ?
N41 Ru1 N41' C42' 0.1(4) . . . . ?
N21' Ru1 N41' C42' -95.5(4) . . . . ?
N1' Ru1 N41' C42' 89.6(4) . . . . ?
C10 N1 C2 C3 3.1(8) . . . . ?
Ru1 N1 C2 C3 -168.0(4) . . . . ?
C10 N1 C2 C2' -179.7(5) . . . . ?
Ru1 N1 C2 C2' 9.2(6) . . . . ?
N1 C2 C3 C4 -1.6(8) . . . . ?
C2' C2 C3 C4 -178.5(5) . . . . ?
C2 C3 C4 C9 -0.2(8) . . . . ?
C2 C3 C4 C5 174.9(5) . . . . ?
C3 C4 C5 C6 -175.6(5) . . . . ?
C9 C4 C5 C6 -0.5(8) . . . . ?
C4 C5 C6 C11 -49.1(7) . . . . ?
C4 C5 C6 C7 46.7(7) . . . . ?
C5 C6 C7 C12 38.6(8) . . . . ?
C11 C6 C7 C12 147.4(6) . . . . ?
C5 C6 C7 C13 168.6(7) . . . . ?
C11 C6 C7 C13 -82.5(7) . . . . ?
C5 C6 C7 C8 -81.0(6) . . . . ?
C11 C6 C7 C8 27.8(5) . . . . ?
C12 C7 C8 C9 -41.0(8) . . . . ?
C13 C7 C8 C9 -169.5(6) . . . . ?
C6 C7 C8 C9 79.7(5) . . . . ?
C12 C7 C8 C11 -147.9(6) . . . . ?
C13 C7 C8 C11 83.6(7) . . . . ?
C6 C7 C8 C11 -27.2(5) . . . . ?
C3 C4 C9 C10 0.4(8) . . . . ?
C5 C4 C9 C10 -174.9(5) . . . . ?
C3 C4 C9 C8 177.8(5) . . . . ?
C5 C4 C9 C8 2.4(8) . . . . ?
C11 C8 C9 C10 -139.6(6) . . . . ?
C7 C8 C9 C10 128.6(6) . . . . ?
C11 C8 C9 C4 43.3(7) . . . . ?
C7 C8 C9 C4 -48.6(7) . . . . ?
C2 N1 C10 C9 -2.9(8) . . . . ?
Ru1 N1 C10 C9 167.3(5) . . . . ?
C4 C9 C10 N1 1.1(9) . . . . ?
C8 C9 C10 N1 -176.0(6) . . . . ?
C5 C6 C11 C8 84.7(5) . . . . ?
C7 C6 C11 C8 -27.8(5) . . . . ?
C9 C8 C11 C6 -80.6(6) . . . . ?
C7 C8 C11 C6 27.4(5) . . . . ?
C10' N1' C2' C3' 3.1(8) . . . . ?
Ru1 N1' C2' C3' -169.9(5) . . . . ?
C10' N1' C2' C2 -177.5(5) . . . . ?
Ru1 N1' C2' C2 9.5(6) . . . . ?
N1 C2 C2' N1' -12.3(7) . . . . ?
C3 C2 C2' N1' 164.8(5) . . . . ?
N1 C2 C2' C3' 167.1(6) . . . . ?
C3 C2 C2' C3' -15.8(9) . . . . ?
N1' C2' C3' C4' -0.4(9) . . . . ?
C2 C2' C3' C4' -179.8(6) . . . . ?
C2' C3' C4' C9' -3.9(10) . . . . ?
C2' C3' C4' C5' 173.5(7) . . . . ?
C3' C4' C5' C6' 178.8(7) . . . . ?
C9' C4' C5' C6' -3.7(10) . . . . ?
C4' C5' C6' C11' -45.6(9) . . . . ?
C4' C5' C6' C7' 50.1(10) . . . . ?
C11' C6' C7' C13' 147.9(9) . . . . ?
C5' C6' C7' C13' 37.2(12) . . . . ?
C11' C6' C7' C12' -85.0(9) . . . . ?
C5' C6' C7' C12' 164.4(9) . . . . ?
C11' C6' C7' C8' 25.9(6) . . . . ?
C5' C6' C7' C8' -84.7(8) . . . . ?
C13' C7' C8' C9' -40.8(10) . . . . ?
C12' C7' C8' C9' -168.9(7) . . . . ?
C6' C7' C8' C9' 81.4(6) . . . . ?
C13' C7' C8' C11' -147.9(8) . . . . ?
C12' C7' C8' C11' 83.9(8) . . . . ?
C6' C7' C8' C11' -25.7(6) . . . . ?
C3' C4' C9' C10' 5.4(10) . . . . ?
C5' C4' C9' C10' -172.1(6) . . . . ?
C3' C4' C9' C8' -179.1(6) . . . . ?
C5' C4' C9' C8' 3.4(9) . . . . ?
C11' C8' C9' C10' -139.6(7) . . . . ?
C7' C8' C9' C10' 125.9(7) . . . . ?
C11' C8' C9' C4' 45.3(9) . . . . ?
C7' C8' C9' C4' -49.2(8) . . . . ?
C2' N1' C10' C9' -1.4(9) . . . . ?
Ru1 N1' C10' C9' 170.7(5) . . . . ?
C4' C9' C10' N1' -2.9(9) . . . . ?
C8' C9' C10' N1' -178.0(6) . . . . ?
C5' C6' C11' C8' 84.9(7) . . . . ?
C7' C6' C11' C8' -25.9(6) . . . . ?
C9' C8' C11' C6' -82.1(7) . . . . ?
C7' C8' C11' C6' 26.3(6) . . . . ?
C30 N21 C22 C23 3.2(8) . . . . ?
Ru1 N21 C22 C23 -168.2(4) . . . . ?
C30 N21 C22 C22' 179.3(5) . . . . ?
Ru1 N21 C22 C22' 7.9(6) . . . . ?
N21 C22 C23 C24 -0.1(8) . . . . ?
C22' C22 C23 C24 -175.8(5) . . . . ?
C22 C23 C24 C29 -2.9(8) . . . . ?
C22 C23 C24 C25 174.2(5) . . . . ?
C23 C24 C25 C26 -178.4(5) . . . . ?
C29 C24 C25 C26 -1.2(7) . . . . ?
C24 C25 C26 C31 -48.1(7) . . . . ?
C24 C25 C26 C27 47.9(7) . . . . ?
C32 C27 C26 C25 166.7(6) . . . . ?
C33 C27 C26 C25 37.3(9) . . . . ?
C28 C27 C26 C25 -81.4(6) . . . . ?
C32 C27 C26 C31 -83.8(7) . . . . ?
C33 C27 C26 C31 146.8(7) . . . . ?
C28 C27 C26 C31 28.1(5) . . . . ?
C32 C27 C28 C29 -167.9(6) . . . . ?
C33 C27 C28 C29 -40.4(8) . . . . ?
C26 C27 C28 C29 79.5(6) . . . . ?
C32 C27 C28 C31 85.2(7) . . . . ?
C33 C27 C28 C31 -147.3(6) . . . . ?
C26 C27 C28 C31 -27.4(5) . . . . ?
C23 C24 C29 C30 2.8(8) . . . . ?
C25 C24 C29 C30 -174.5(5) . . . . ?
C23 C24 C29 C28 179.0(5) . . . . ?
C25 C24 C29 C28 1.7(8) . . . . ?
C27 C28 C29 C30 127.9(6) . . . . ?
C31 C28 C29 C30 -139.1(6) . . . . ?
C27 C28 C29 C24 -47.9(7) . . . . ?
C31 C28 C29 C24 45.0(7) . . . . ?
C22 N21 C30 C29 -3.4(8) . . . . ?
Ru1 N21 C30 C29 167.2(4) . . . . ?
C24 C29 C30 N21 0.3(8) . . . . ?
C28 C29 C30 N21 -175.6(6) . . . . ?
C25 C26 C31 C28 85.1(6) . . . . ?
C27 C26 C31 C28 -27.9(5) . . . . ?
C29 C28 C31 C26 -82.2(6) . . . . ?
C27 C28 C31 C26 28.0(5) . . . . ?
C30' N21' C22' C23' 3.5(8) . . . . ?
Ru1 N21' C22' C23' -171.6(4) . . . . ?
C30' N21' C22' C22 -178.2(5) . . . . ?
Ru1 N21' C22' C22 6.8(6) . . . . ?
N21 C22 C22' N21' -9.6(7) . . . . ?
C23 C22 C22' N21' 166.3(5) . . . . ?
N21 C22 C22' C23' 168.7(5) . . . . ?
C23 C22 C22' C23' -15.4(8) . . . . ?
N21' C22' C23' C24' -1.3(9) . . . . ?
C22 C22' C23' C24' -179.4(5) . . . . ?
C22' C23' C24' C29' -2.3(9) . . . . ?
C22' C23' C24' C25' 175.4(6) . . . . ?
C23' C24' C25' C26' -177.7(7) . . . . ?
C29' C24' C25' C26' 0.0(10) . . . . ?
C24' C25' C26' C27' 46.7(11) . . . . ?
C24' C25' C26' C31' -48.4(9) . . . . ?
C25' C26' C27' C33' 38.7(11) . . . . ?
C31' C26' C27' C33' 147.6(8) . . . . ?
C25' C26' C27' C32' 164.4(9) . . . . ?
C31' C26' C27' C32' -86.7(9) . . . . ?
C25' C26' C27' C28' -81.7(8) . . . . ?
C31' C26' C27' C28' 27.3(6) . . . . ?
C33' C27' C28' C29' -41.8(10) . . . . ?
C26' C27' C28' C29' 79.0(7) . . . . ?
C32' C27' C28' C29' -168.9(8) . . . . ?
C33' C27' C28' C31' -148.2(8) . . . . ?
C26' C27' C28' C31' -27.3(6) . . . . ?
C32' C27' C28' C31' 84.7(9) . . . . ?
C23' C24' C29' C30' 3.5(9) . . . . ?
C25' C24' C29' C30' -174.4(6) . . . . ?
C23' C24' C29' C28' 179.5(6) . . . . ?
C25' C24' C29' C28' 1.7(9) . . . . ?
C31' C28' C29' C30' -140.0(7) . . . . ?
C27' C28' C29' C30' 128.3(7) . . . . ?
C31' C28' C29' C24' 44.3(9) . . . . ?
C27' C28' C29' C24' -47.4(8) . . . . ?
C22' N21' C30' C29' -2.2(9) . . . . ?
Ru1 N21' C30' C29' 172.3(5) . . . . ?
C24' C29' C30' N21' -1.3(9) . . . . ?
C28' C29' C30' N21' -177.0(6) . . . . ?
C29' C28' C31' C26' -81.5(7) . . . . ?
C27' C28' C31' C26' 27.1(6) . . . . ?
C25' C26' C31' C28' 86.2(7) . . . . ?
C27' C26' C31' C28' -27.7(6) . . . . ?
C50 N41 C42 C43 3.9(8) . . . . ?
Ru1 N41 C42 C43 -170.6(4) . . . . ?
C50 N41 C42 C42' -177.4(5) . . . . ?
Ru1 N41 C42 C42' 8.1(6) . . . . ?
N41 C42 C43 C44 -0.3(9) . . . . ?
C42' C42 C43 C44 -178.9(6) . . . . ?
C42 C43 C44 C49 -4.2(9) . . . . ?
C42 C43 C44 C45 174.4(6) . . . . ?
C43 C44 C45 C46 178.9(7) . . . . ?
C49 C44 C45 C46 -2.4(9) . . . . ?
C44 C45 C46 C51 -47.6(9) . . . . ?
C44 C45 C46 C47 48.5(9) . . . . ?
C45 C46 C47 C53 38.0(11) . . . . ?
C51 C46 C47 C53 147.8(9) . . . . ?
C45 C46 C47 C52 169.3(10) . . . . ?
C51 C46 C47 C52 -80.9(10) . . . . ?
C45 C46 C47 C48 -83.5(8) . . . . ?
C51 C46 C47 C48 26.4(6) . . . . ?
C53 C47 C48 C49 -40.6(10) . . . . ?
C52 C47 C48 C49 -172.8(8) . . . . ?
C46 C47 C48 C49 80.9(7) . . . . ?
C53 C47 C48 C51 -147.6(8) . . . . ?
C52 C47 C48 C51 80.3(9) . . . . ?
C46 C47 C48 C51 -26.0(6) . . . . ?
C43 C44 C49 C50 5.2(9) . . . . ?
C45 C44 C49 C50 -173.6(6) . . . . ?
C43 C44 C49 C48 -177.4(6) . . . . ?
C45 C44 C49 C48 3.8(9) . . . . ?
C51 C48 C49 C50 -139.5(7) . . . . ?
C47 C48 C49 C50 126.8(7) . . . . ?
C51 C48 C49 C44 43.2(9) . . . . ?
C47 C48 C49 C44 -50.5(9) . . . . ?
C42 N41 C50 C49 -2.9(8) . . . . ?
Ru1 N41 C50 C49 170.9(5) . . . . ?
C44 C49 C50 N41 -1.6(9) . . . . ?
C48 C49 C50 N41 -178.9(6) . . . . ?
C45 C46 C51 C48 85.4(7) . . . . ?
C47 C46 C51 C48 -26.5(6) . . . . ?
C49 C48 C51 C46 -80.6(7) . . . . ?
C47 C48 C51 C46 26.7(6) . . . . ?
C50' N41' C42' C43' 1.8(9) . . . . ?
Ru1 N41' C42' C43' -173.7(5) . . . . ?
C50' N41' C42' C42 179.7(5) . . . . ?
Ru1 N41' C42' C42 4.2(6) . . . . ?
N41 C42 C42' N41' -8.2(7) . . . . ?
C43 C42 C42' N41' 170.5(6) . . . . ?
N41 C42 C42' C43' 169.6(6) . . . . ?
C43 C42 C42' C43' -11.7(9) . . . . ?
N41' C42' C43' C44' 2.7(10) . . . . ?
C42 C42' C43' C44' -175.0(6) . . . . ?
C42' C43' C44' C49' -6.3(11) . . . . ?
C42' C43' C44' C45' 174.3(7) . . . . ?
C43' C44' C45' C46' 179.7(8) . . . . ?
C49' C44' C45' C46' 0.3(11) . . . . ?
C44' C45' C46' C51' -49.4(10) . . . . ?
C44' C45' C46' C47' 46.7(11) . . . . ?
C51' C46' C47' C52' -85.7(9) . . . . ?
C45' C46' C47' C52' 165.0(9) . . . . ?
C51' C46' C47' C53' 146.9(8) . . . . ?
C45' C46' C47' C53' 37.7(11) . . . . ?
C51' C46' C47' C48' 27.1(5) . . . . ?
C45' C46' C47' C48' -82.1(8) . . . . ?
C52' C47' C48' C49' -169.7(7) . . . . ?
C53' C47' C48' C49' -41.1(10) . . . . ?
C46' C47' C48' C49' 79.9(6) . . . . ?
C52' C47' C48' C51' 84.4(8) . . . . ?
C53' C47' C48' C51' -147.0(8) . . . . ?
C46' C47' C48' C51' -25.9(5) . . . . ?
C43' C44' C49' C50' 5.3(11) . . . . ?
C45' C44' C49' C50' -175.3(7) . . . . ?
C43' C44' C49' C48' -179.5(7) . . . . ?
C45' C44' C49' C48' -0.1(11) . . . . ?
C47' C48' C49' C44' -48.0(9) . . . . ?
C51' C48' C49' C44' 45.4(10) . . . . ?
C47' C48' C49' C50' 126.8(7) . . . . ?
C51' C48' C49' C50' -139.8(7) . . . . ?
C42' N41' C50' C49' -2.8(9) . . . . ?
Ru1 N41' C50' C49' 172.2(5) . . . . ?
C44' C49' C50' N41' -0.7(10) . . . . ?
C48' C49' C50' N41' -175.7(7) . . . . ?
C45' C46' C51' C48' 85.8(7) . . . . ?
C47' C46' C51' C48' -26.4(6) . . . . ?
C49' C48' C51' C46' -81.8(7) . . . . ?
C47' C48' C51' C46' 27.3(6) . . . . ?
