#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006589.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_7006589
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            'C78 H84 Cl18 F12 N6 P2 Ru'
_chemical_formula_weight         2134.62
_chemical_name_systematic
;
?
;
_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                 118.930(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9231(10)
_cell_length_b                   23.3654(14)
_cell_length_c                   15.2120(9)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.65
_cell_volume                     4642.3(6)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.1670
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34933
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         17860
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                10004
_reflns_number_total             17860
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b512116g.txt
_cod_data_source_block           2b
_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^)+(0.0562P)^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^)+(0.0562P)^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        4642.3(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C72 H78 N6 Ru, 2(P F6), 6(C H Cl3)'
_cod_database_code               7006589
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 0.44420(3) 0.47764(2) 0.30726(4) 0.01735(11) Uani 1 d . . .
C2 C 0.3724(5) 0.5370(3) 0.1158(5) 0.0194(14) Uani 1 d . . .
C3 C 0.3674(5) 0.5768(3) 0.0456(5) 0.0274(16) Uani 1 d . . .
H3 H 0.3170 0.5731 -0.0221 0.033 Uiso 1 calc R . .
C4 C 0.4359(5) 0.6220(3) 0.0743(5) 0.0271(16) Uani 1 d . . .
C5 C 0.4366(6) 0.6658(3) 0.0012(6) 0.046(2) Uani 1 d . . .
H5 H 0.3898 0.6672 -0.0679 0.055 Uiso 1 calc R . .
C6 C 0.5252(5) 0.7072(3) 0.0576(5) 0.0327(17) Uani 1 d . . .
H6 H 0.5300 0.7380 0.0154 0.039 Uiso 1 calc R . .
C7 C 0.6251(6) 0.6760(3) 0.1222(5) 0.0311(17) Uani 1 d . . .
C8 C 0.5870(5) 0.6729(3) 0.2030(5) 0.0245(15) Uani 1 d . . .
H8 H 0.6398 0.6756 0.2745 0.029 Uiso 1 calc R . .
C9 C 0.5120(5) 0.6259(3) 0.1748(5) 0.0233(15) Uani 1 d . . .
C10 C 0.5123(5) 0.5853(3) 0.2414(5) 0.0222(14) Uani 1 d . . .
H10 H 0.5619 0.5885 0.3095 0.027 Uiso 1 calc R . .
C11 C 0.5254(6) 0.7282(3) 0.1528(6) 0.0366(19) Uani 1 d . . .
H11A H 0.4576 0.7298 0.1479 0.044 Uiso 1 calc R . .
H11B H 0.5636 0.7638 0.1803 0.044 Uiso 1 calc R . .
C12 C 0.6501(7) 0.6213(3) 0.0873(7) 0.048(2) Uani 1 d . . .
H12A H 0.7144 0.6063 0.1399 0.073 Uiso 1 calc R . .
H12B H 0.6561 0.6287 0.0276 0.073 Uiso 1 calc R . .
H12C H 0.5960 0.5937 0.0719 0.073 Uiso 1 calc R . .
C13 C 0.7206(6) 0.7160(3) 0.1630(7) 0.049(2) Uani 1 d . . .
H13A H 0.7808 0.6950 0.2104 0.073 Uiso 1 calc R . .
H13B H 0.7102 0.7487 0.1964 0.073 Uiso 1 calc R . .
H13C H 0.7301 0.7291 0.1076 0.073 Uiso 1 calc R . .
C2' C 0.3046(4) 0.4871(3) 0.0908(4) 0.0204(15) Uani 1 d . . .
C3' C 0.2257(4) 0.4742(4) -0.0039(4) 0.0314(14) Uani 1 d . . .
H3' H 0.2121 0.4991 -0.0576 0.038 Uiso 1 calc R . .
C4' C 0.1665(5) 0.4259(3) -0.0217(5) 0.0297(17) Uani 1 d . . .
C5' C 0.0819(6) 0.4097(4) -0.1215(6) 0.049(2) Uani 1 d . . .
H5' H 0.0599 0.4311 -0.1807 0.059 Uiso 1 calc R . .
C6' C 0.0350(6) 0.3524(4) -0.1136(6) 0.046(2) Uani 1 d . . .
H6' H -0.0204 0.3376 -0.1781 0.056 Uiso 1 calc R . .
C7' C 0.0100(5) 0.3521(3) -0.0258(6) 0.0394(19) Uani 1 d . . .
C8' C 0.1248(5) 0.3376(3) 0.0386(6) 0.0336(17) Uani 1 d . . .
H8' H 0.1423 0.3118 0.0962 0.040 Uiso 1 calc R . .
C9' C 0.1891(4) 0.3910(3) 0.0616(5) 0.0234(15) Uani 1 d . . .
C10' C 0.2671(5) 0.4046(3) 0.1531(5) 0.0255(15) Uani 1 d . . .
H10' H 0.2804 0.3804 0.2074 0.031 Uiso 1 calc R . .
C11' C 0.1217(6) 0.3097(3) -0.0547(7) 0.054(3) Uani 1 d . . .
H11C H 0.1834 0.3158 -0.0609 0.065 Uiso 1 calc R . .
H11D H 0.1006 0.2695 -0.0649 0.065 Uiso 1 calc R . .
C12' C -0.0323(6) 0.4066(4) -0.0046(7) 0.056(2) Uani 1 d . . .
H12D H -0.0366 0.4018 0.0566 0.083 Uiso 1 calc R . .
H12E H -0.1000 0.4143 -0.0602 0.083 Uiso 1 calc R . .
H12F H 0.0127 0.4384 0.0032 0.083 Uiso 1 calc R . .
C13' C -0.0592(6) 0.3014(4) -0.0324(7) 0.061(3) Uani 1 d . . .
H13D H -0.0611 0.2981 0.0303 0.091 Uiso 1 calc R . .
H13E H -0.0322 0.2663 -0.0445 0.091 Uiso 1 calc R . .
H13F H -0.1280 0.3078 -0.0870 0.091 Uiso 1 calc R . .
C22 C 0.6576(5) 0.4492(3) 0.3725(5) 0.0227(14) Uani 1 d . . .
C23 C 0.7449(4) 0.4289(3) 0.3708(5) 0.0277(16) Uani 1 d . . .
H23 H 0.8103 0.4358 0.4254 0.033 Uiso 1 calc R . .
C24 C 0.7344(5) 0.3989(3) 0.2884(5) 0.0255(16) Uani 1 d . . .
C25 C 0.8267(6) 0.3762(4) 0.2816(6) 0.046(2) Uani 1 d . . .
H25 H 0.8959 0.3819 0.3292 0.055 Uiso 1 calc R . .
C26 C 0.7867(5) 0.3425(3) 0.1834(5) 0.0360(19) Uani 1 d . . .
H26 H 0.8411 0.3243 0.1735 0.043 Uiso 1 calc R . .
C27 C 0.7087(5) 0.3762(3) 0.0927(5) 0.0342(18) Uani 1 d . . .
C28 C 0.6286(6) 0.3535(3) 0.1233(5) 0.0313(17) Uani 1 d . . .
H28 H 0.5590 0.3451 0.0680 0.038 Uiso 1 calc R . .
C29 C 0.6359(5) 0.3888(3) 0.2092(5) 0.0224(14) Uani 1 d . . .
C30 C 0.5533(5) 0.4111(3) 0.2151(5) 0.0230(15) Uani 1 d . . .
H30 H 0.4877 0.4055 0.1600 0.028 Uiso 1 calc R . .
C31 C 0.7012(6) 0.3018(3) 0.1706(6) 0.041(2) Uani 1 d . . .
H31A H 0.7064 0.2883 0.2339 0.049 Uiso 1 calc R . .
H31B H 0.6893 0.2701 0.1240 0.049 Uiso 1 calc R . .
C33 C 0.6883(6) 0.3497(4) -0.0091(6) 0.057(3) Uani 1 d . . .
H33A H 0.6252 0.3651 -0.0629 0.085 Uiso 1 calc R . .
H33B H 0.6824 0.3084 -0.0065 0.085 Uiso 1 calc R . .
H33C H 0.7447 0.3589 -0.0214 0.085 Uiso 1 calc R . .
C32 C 0.7221(7) 0.4410(4) 0.0887(7) 0.058(2) Uani 1 d . . .
H32A H 0.6608 0.4572 0.0336 0.087 Uiso 1 calc R . .
H32B H 0.7803 0.4487 0.0786 0.087 Uiso 1 calc R . .
H32C H 0.7336 0.4581 0.1514 0.087 Uiso 1 calc R . .
C22' C 0.6615(4) 0.4813(4) 0.4580(4) 0.0218(13) Uani 1 d . . .
C23' C 0.7471(5) 0.4863(3) 0.5491(5) 0.0310(18) Uani 1 d . . .
H23' H 0.8092 0.4700 0.5597 0.037 Uiso 1 calc R . .
C24' C 0.7423(5) 0.5160(3) 0.6281(5) 0.0282(16) Uani 1 d . . .
C25' C 0.8330(6) 0.5199(4) 0.7346(5) 0.047(2) Uani 1 d . . .
H25' H 0.8978 0.5036 0.7561 0.056 Uiso 1 calc R . .
C26' C 0.8020(5) 0.5541(3) 0.7990(5) 0.0368(18) Uani 1 d . . .
H26' H 0.8572 0.5599 0.8689 0.044 Uiso 1 calc R . .
C27' C 0.6982(5) 0.5347(3) 0.7893(5) 0.0341(18) Uani 1 d . . .
C28' C 0.6488(5) 0.5732(3) 0.6915(5) 0.0290(16) Uani 1 d . . .
H28' H 0.5844 0.5933 0.6760 0.035 Uiso 1 calc R . .
C29' C 0.6506(5) 0.5417(3) 0.6086(5) 0.0267(15) Uani 1 d . . .
C30' C 0.5678(5) 0.5342(3) 0.5144(5) 0.0219(15) Uani 1 d . . .
H30' H 0.5058 0.5518 0.5011 0.026 Uiso 1 calc R . .
C31' C 0.7489(6) 0.6087(4) 0.7443(6) 0.042(2) Uani 1 d . . .
H31C H 0.7727 0.6233 0.6988 0.051 Uiso 1 calc R . .
H31D H 0.7478 0.6390 0.7883 0.051 Uiso 1 calc R . .
C32' C 0.6716(6) 0.4727(4) 0.7777(6) 0.052(2) Uani 1 d . . .
H32D H 0.6012 0.4680 0.7634 0.079 Uiso 1 calc R . .
H32E H 0.7168 0.4527 0.8393 0.079 Uiso 1 calc R . .
H32F H 0.6794 0.4570 0.7228 0.079 Uiso 1 calc R . .
C33' C 0.6791(6) 0.5605(4) 0.8719(6) 0.048(2) Uani 1 d . . .
H33D H 0.6088 0.5534 0.8558 0.072 Uiso 1 calc R . .
H33E H 0.6916 0.6014 0.8760 0.072 Uiso 1 calc R . .
H33F H 0.7250 0.5429 0.9359 0.072 Uiso 1 calc R . .
C42 C 0.3626(5) 0.4248(3) 0.4284(5) 0.0237(15) Uani 1 d . . .
C43 C 0.3491(5) 0.3874(3) 0.4916(5) 0.0280(16) Uani 1 d . . .
H43 H 0.3028 0.3960 0.5150 0.034 Uiso 1 calc R . .
C44 C 0.4057(5) 0.3365(3) 0.5200(5) 0.0235(15) Uani 1 d . . .
C45 C 0.3967(6) 0.2918(3) 0.5877(6) 0.039(2) Uani 1 d . . .
H45 H 0.3545 0.2949 0.6175 0.047 Uiso 1 calc R . .
C46 C 0.4651(6) 0.2420(3) 0.5998(5) 0.0374(18) Uani 1 d . . .
H46 H 0.4604 0.2102 0.6405 0.045 Uiso 1 calc R . .
C47 C 0.5764(6) 0.2613(3) 0.6316(5) 0.0357(18) Uani 1 d . . .
C48 C 0.5326(5) 0.2703(3) 0.5156(5) 0.0307(17) Uani 1 d . . .
H48 H 0.5798 0.2628 0.4884 0.037 Uiso 1 calc R . .
C49 C 0.4744(5) 0.3264(3) 0.4860(5) 0.0239(15) Uani 1 d . . .
C50 C 0.4846(5) 0.3655(3) 0.4242(5) 0.0217(14) Uani 1 d . . .
H50 H 0.5322 0.3580 0.4019 0.026 Uiso 1 calc R . .
C51 C 0.4530(6) 0.2237(3) 0.4986(6) 0.041(2) Uani 1 d . . .
H51A H 0.3849 0.2309 0.4415 0.049 Uiso 1 calc R . .
H51B H 0.4760 0.1846 0.4972 0.049 Uiso 1 calc R . .
C52 C 0.6543(7) 0.2125(3) 0.6729(6) 0.049(2) Uani 1 d . . .
H52A H 0.7198 0.2257 0.6817 0.074 Uiso 1 calc R . .
H52B H 0.6304 0.1807 0.6261 0.074 Uiso 1 calc R . .
H52C H 0.6621 0.2001 0.7371 0.074 Uiso 1 calc R . .
C53 C 0.6219(6) 0.3119(4) 0.7029(6) 0.048(2) Uani 1 d . . .
H53A H 0.6867 0.3226 0.7073 0.072 Uiso 1 calc R . .
H53B H 0.6327 0.3013 0.7690 0.072 Uiso 1 calc R . .
H53C H 0.5751 0.3441 0.6778 0.072 Uiso 1 calc R . .
C42' C 0.3005(4) 0.4784(4) 0.3874(4) 0.0232(12) Uani 1 d . . .
C43' C 0.2186(5) 0.4925(2) 0.3992(5) 0.0266(17) Uani 1 d . . .
H43' H 0.2026 0.4705 0.4416 0.032 Uiso 1 calc R . .
C44' C 0.1588(5) 0.5393(3) 0.3486(5) 0.0276(16) Uani 1 d . . .
C45' C 0.0613(6) 0.5564(4) 0.3495(7) 0.054(3) Uani 1 d . . .
H45' H 0.0349 0.5378 0.3868 0.065 Uiso 1 calc R . .
C46' C 0.0130(6) 0.6068(3) 0.2833(7) 0.046(2) Uani 1 d . . .
H46' H -0.0506 0.6203 0.2818 0.055 Uiso 1 calc R . .
C47' C 0.0038(5) 0.5987(3) 0.1759(5) 0.0316(17) Uani 1 d . . .
C48' C 0.1174(5) 0.6207(3) 0.2311(5) 0.0265(16) Uani 1 d . . .
H48' H 0.1397 0.6432 0.1901 0.032 Uiso 1 calc R . .
C49' C 0.1849(4) 0.5717(3) 0.2892(5) 0.0223(14) Uani 1 d . . .
C50' C 0.2734(5) 0.5569(3) 0.2840(5) 0.0246(15) Uani 1 d . . .
H50' H 0.2934 0.5801 0.2460 0.030 Uiso 1 calc R . .
C51' C 0.0907(7) 0.6544(4) 0.3006(7) 0.045(2) Uani 1 d . . .
H51C H 0.0598 0.6919 0.2744 0.054 Uiso 1 calc R . .
H51D H 0.1465 0.6572 0.3700 0.054 Uiso 1 calc R . .
C52' C -0.0684(5) 0.6425(3) 0.0986(6) 0.045(2) Uani 1 d . . .
H52D H -0.0629 0.6396 0.0378 0.068 Uiso 1 calc R . .
H52E H -0.0494 0.6808 0.1261 0.068 Uiso 1 calc R . .
H52F H -0.1383 0.6347 0.0832 0.068 Uiso 1 calc R . .
C53' C -0.0190(6) 0.5392(4) 0.1262(7) 0.052(2) Uani 1 d . . .
H53D H -0.0133 0.5408 0.0654 0.078 Uiso 1 calc R . .
H53E H -0.0878 0.5277 0.1097 0.078 Uiso 1 calc R . .
H53F H 0.0298 0.5117 0.1723 0.078 Uiso 1 calc R . .
C54 C 0.0809(12) 0.3084(6) 0.3170(12) 0.107(5) Uani 1 d . . .
H54 H 0.0129 0.2905 0.2761 0.160 Uiso 1 calc R . .
C55 C 0.6385(8) 0.1218(5) 0.3371(8) 0.087(4) Uani 1 d . . .
H55 H 0.5772 0.1425 0.2866 0.130 Uiso 1 calc R . .
C56 C 1.018(2) 0.6564(12) 0.823(2) 0.204(13) Uiso 0.75 d PD A 1
H56 H 0.9457 0.6687 0.7859 0.244 Uiso 0.75 calc PR A 1
C56A C 1.0692(17) 0.6459(9) 0.8568(16) 0.013(5) Uiso 0.25 d PD A 2
H56A H 1.0012 0.6647 0.8249 0.016 Uiso 0.25 calc PR A 2
C57 C 0.9154(8) 0.3097(4) 0.5641(8) 0.075(3) Uani 1 d . . .
H57 H 0.9328 0.3437 0.5366 0.113 Uiso 1 calc R . .
C58 C 0.3638(6) 0.4294(4) -0.1618(6) 0.048(2) Uani 1 d . . .
H58 H 0.2958 0.4460 -0.2072 0.072 Uiso 1 calc R . .
C59 C 0.8592(7) 0.6114(4) 0.4749(7) 0.062(3) Uani 1 d . . .
H59 H 0.8991 0.5841 0.5299 0.092 Uiso 1 calc R . .
N1 N 0.4446(4) 0.5410(2) 0.2136(4) 0.0208(12) Uani 1 d . . .
N1' N 0.3275(4) 0.4515(2) 0.1707(4) 0.0198(12) Uani 1 d . . .
N21 N 0.5606(4) 0.4401(2) 0.2939(4) 0.0212(12) Uani 1 d . . .
N21' N 0.5690(4) 0.5032(2) 0.4389(4) 0.0212(12) Uani 1 d . . .
N41 N 0.4294(4) 0.4147(2) 0.3936(4) 0.0201(12) Uani 1 d . . .
N41' N 0.3311(4) 0.5106(2) 0.3315(4) 0.0207(12) Uani 1 d . . .
Cl1 Cl 0.0752(3) 0.37440(17) 0.2705(3) 0.1236(13) Uani 1 d . . .
Cl2 Cl 0.1690(4) 0.2666(2) 0.3026(4) 0.177(2) Uani 1 d . . .
Cl3 Cl 0.1012(4) 0.3129(3) 0.4407(5) 0.190(3) Uani 1 d . . .
Cl4 Cl 0.6565(3) 0.13928(19) 0.4524(2) 0.1156(12) Uani 1 d . . .
Cl5 Cl 0.7388(4) 0.1382(2) 0.3168(4) 0.1659(19) Uani 1 d . . .
Cl6 Cl 0.6121(3) 0.0474(2) 0.3211(5) 0.181(2) Uani 1 d . . .
Cl7 Cl 1.0819(4) 0.5948(2) 0.7759(4) 0.1666(19) Uani 1 d D . .
Cl8 Cl 1.0803(8) 0.6240(5) 0.9464(8) 0.206(4) Uiso 0.75 d PD A 1
Cl8A Cl 1.0882(10) 0.5953(6) 0.9648(10) 0.079(4) Uiso 0.25 d PD A 2
Cl9 Cl 1.1336(5) 0.7042(3) 0.8501(6) 0.170(3) Uiso 0.75 d PD A 1
Cl9A Cl 1.1787(12) 0.6947(7) 0.9648(13) 0.129(5) Uiso 0.25 d PD A 2
Cl10 Cl 1.0269(2) 0.28418(12) 0.6650(2) 0.0872(9) Uani 1 d . . .
Cl11 Cl 0.8578(3) 0.26001(15) 0.4693(2) 0.1173(12) Uani 1 d . . .
Cl12 Cl 0.8260(3) 0.33123(17) 0.6051(3) 0.1081(11) Uani 1 d . . .
Cl13 Cl 0.3477(2) 0.37089(12) -0.0990(3) 0.0850(9) Uani 1 d . . .
Cl14 Cl 0.4211(2) 0.40752(13) -0.2338(2) 0.0861(9) Uani 1 d . . .
Cl15 Cl 0.4383(2) 0.48076(15) -0.0762(2) 0.0872(8) Uani 1 d . . .
Cl16 Cl 0.9434(3) 0.66255(15) 0.4764(3) 0.1184(13) Uani 1 d . . .
Cl17 Cl 0.7648(2) 0.64168(14) 0.4988(2) 0.0879(9) Uani 1 d . . .
Cl18 Cl 0.80435(19) 0.57333(10) 0.36468(19) 0.0636(6) Uani 1 d . . .
P1 P 1.07563(16) 0.46435(12) 0.60528(18) 0.0624(8) Uani 1 d D . .
P2 P 0.41736(17) 0.24606(8) 0.19189(16) 0.0400(5) Uani 1 d . . .
F1 F 1.1364(12) 0.4053(6) 0.6412(11) 0.090(5) Uiso 0.50 d PD B 1
F1A F 1.1056(13) 0.4060(7) 0.6569(13) 0.105(6) Uiso 0.50 d PD B 2
F2 F 1.0102(11) 0.5218(6) 0.5667(11) 0.097(4) Uiso 0.50 d PD B 1
F2A F 1.0683(14) 0.5338(7) 0.5695(13) 0.123(6) Uiso 0.50 d PD B 2
F3 F 1.1397(9) 0.4792(7) 0.7195(9) 0.063(4) Uiso 0.50 d PD B 1
F3A F 1.1497(13) 0.4965(7) 0.7112(13) 0.088(6) Uiso 0.50 d PD B 2
F4 F 1.1597(8) 0.4865(5) 0.5825(8) 0.066(3) Uiso 0.50 d PD B 1
F4A F 1.1701(11) 0.4538(7) 0.5871(12) 0.094(4) Uiso 0.50 d PD B 2
F5 F 1.0100(10) 0.4314(7) 0.4960(10) 0.088(5) Uiso 0.50 d PD B 1
F5A F 0.9989(13) 0.4608(8) 0.4958(12) 0.122(7) Uiso 0.50 d PD B 2
F6 F 0.9890(7) 0.4390(4) 0.6273(7) 0.055(2) Uiso 0.50 d PD B 1
F6A F 0.9866(11) 0.4790(10) 0.6307(12) 0.132(5) Uiso 0.50 d PD B 2
F7 F 0.3148(5) 0.2167(3) 0.1152(4) 0.095(2) Uani 1 d . . .
F8 F 0.5195(4) 0.2762(3) 0.2709(4) 0.0837(18) Uani 1 d . . .
F9 F 0.3563(5) 0.2824(3) 0.2343(5) 0.0893(19) Uani 1 d . . .
F10 F 0.3976(5) 0.2942(2) 0.1110(4) 0.0805(17) Uani 1 d . . .
F11 F 0.4797(6) 0.2100(3) 0.1537(4) 0.106(3) Uani 1 d . . .
F12 F 0.4365(4) 0.1981(2) 0.2738(3) 0.0576(13) 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'
C C 0.0033 0.0016 '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'
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'
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'
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
N21 Ru1 N41' 174.9(2) . . ?
N21 Ru1 N41 96.67(19) . . ?
N41' Ru1 N41 78.50(19) . . ?
N21 Ru1 N1' 96.7(2) . . ?
N41' Ru1 N1' 85.6(2) . . ?
N41 Ru1 N1' 97.6(2) . . ?
N21 Ru1 N21' 79.0(2) . . ?
N41' Ru1 N21' 98.8(2) . . ?
N41 Ru1 N21' 85.0(2) . . ?
N1' Ru1 N21' 175.3(2) . . ?
N21 Ru1 N1 87.28(19) . . ?
N41' Ru1 N1 97.64(19) . . ?
N41 Ru1 N1 174.7(2) . . ?
N1' Ru1 N1 78.4(2) . . ?
N21' Ru1 N1 99.2(2) . . ?
N1 C2 C3 121.1(6) . . ?
N1 C2 C2' 115.0(5) . . ?
C3 C2 C2' 123.9(6) . . ?
C4 C3 C2 120.6(6) . . ?
C3 C4 C9 118.7(6) . . ?
C3 C4 C5 123.3(6) . . ?
C9 C4 C5 117.9(6) . . ?
C4 C5 C6 109.1(6) . . ?
C7 C6 C5 111.9(6) . . ?
C7 C6 C11 89.4(5) . . ?
C5 C6 C11 110.0(6) . . ?
C12 C7 C6 121.0(7) . . ?
C12 C7 C13 108.4(6) . . ?
C6 C7 C13 113.1(6) . . ?
C12 C7 C8 118.7(6) . . ?
C6 C7 C8 85.1(5) . . ?
C13 C7 C8 108.7(6) . . ?
C9 C8 C11 107.0(6) . . ?
C9 C8 C7 108.4(5) . . ?
C11 C8 C7 86.0(5) . . ?
C10 C9 C4 117.8(6) . . ?
C10 C9 C8 124.3(6) . . ?
C4 C9 C8 117.8(6) . . ?
N1 C10 C9 123.6(6) . . ?
C6 C11 C8 85.9(5) . . ?
N1' C2' C3' 120.8(6) . . ?
N1' C2' C2 114.0(5) . . ?
C3' C2' C2 125.1(6) . . ?
C4' C3' C2' 121.6(7) . . ?
C3' C4' C9' 116.6(6) . . ?
C3' C4' C5' 124.0(7) . . ?
C9' C4' C5' 119.4(6) . . ?
C4' C5' C6' 109.7(7) . . ?
C11' C6' C5' 108.9(6) . . ?
C11' C6' C7' 88.8(7) . . ?
C5' C6' C7' 112.1(6) . . ?
C12' C7' C8' 119.6(6) . . ?
C12' C7' C13' 108.8(6) . . ?
C8' C7' C13' 112.1(7) . . ?
C12' C7' C6' 118.4(7) . . ?
C8' C7' C6' 83.9(5) . . ?
C13' C7' C6' 112.4(6) . . ?
C9' C8' C11' 107.2(6) . . ?
C9' C8' C7' 110.7(6) . . ?
C11' C8' C7' 88.7(6) . . ?
C10' C9' C4' 120.3(6) . . ?
C10' C9' C8' 124.6(6) . . ?
C4' C9' C8' 115.0(6) . . ?
C9' C10' N1' 123.4(6) . . ?
C6' C11' C8' 84.5(6) . . ?
N21 C22 C23 121.9(6) . . ?
N21 C22 C22' 114.8(5) . . ?
C23 C22 C22' 123.2(5) . . ?
C24 C23 C22 119.5(6) . . ?
C23 C24 C29 118.7(6) . . ?
C23 C24 C25 122.0(6) . . ?
C29 C24 C25 119.4(6) . . ?
C24 C25 C26 107.8(6) . . ?
C27 C26 C31 88.9(5) . . ?
C27 C26 C25 112.6(6) . . ?
C31 C26 C25 110.6(6) . . ?
C26 C27 C32 119.3(6) . . ?
C26 C27 C33 113.0(6) . . ?
C32 C27 C33 108.7(7) . . ?
C26 C27 C28 85.1(5) . . ?
C32 C27 C28 118.6(6) . . ?
C33 C27 C28 110.5(6) . . ?
C29 C28 C31 106.5(6) . . ?
C29 C28 C27 109.1(5) . . ?
C31 C28 C27 86.5(5) . . ?
C30 C29 C24 118.7(6) . . ?
C30 C29 C28 124.9(6) . . ?
C24 C29 C28 116.4(6) . . ?
N21 C30 C29 124.3(6) . . ?
C26 C31 C28 85.8(6) . . ?
C23' C22' N21' 122.7(6) . . ?
C23' C22' C22 123.8(6) . . ?
N21' C22' C22 113.4(5) . . ?
C22' C23' C24' 119.7(6) . . ?
C29' C24' C23' 118.6(6) . . ?
C29' C24' C25' 118.4(6) . . ?
C23' C24' C25' 123.0(6) . . ?
C26' C25' C24' 109.3(6) . . ?
C25' C26' C31' 109.4(6) . . ?
C25' C26' C27' 113.1(6) . . ?
C31' C26' C27' 87.7(5) . . ?
C32' C27' C33' 109.5(6) . . ?
C32' C27' C26' 119.5(6) . . ?
C33' C27' C26' 112.2(6) . . ?
C32' C27' C28' 117.7(6) . . ?
C33' C27' C28' 111.0(6) . . ?
C26' C27' C28' 85.0(5) . . ?
C29' C28' C31' 107.4(6) . . ?
C29' C28' C27' 109.1(5) . . ?
C31' C28' C27' 85.6(5) . . ?
C30' C29' C24' 117.6(6) . . ?
C30' C29' C28' 125.2(6) . . ?
C24' C29' C28' 117.2(6) . . ?
N21' C30' C29' 124.9(6) . . ?
C26' C31' C28' 87.2(5) . . ?
N41 C42 C43 122.9(6) . . ?
N41 C42 C42' 113.8(5) . . ?
C43 C42 C42' 123.2(5) . . ?
C42 C43 C44 118.9(6) . . ?
C49 C44 C43 118.5(6) . . ?
C49 C44 C45 117.7(6) . . ?
C43 C44 C45 123.9(6) . . ?
C46 C45 C44 109.8(6) . . ?
C45 C46 C51 110.7(6) . . ?
C45 C46 C47 112.0(6) . . ?
C51 C46 C47 89.0(6) . . ?
C53 C47 C52 107.3(6) . . ?
C53 C47 C46 119.1(6) . . ?
C52 C47 C46 113.3(6) . . ?
C53 C47 C48 119.7(6) . . ?
C52 C47 C48 112.4(6) . . ?
C46 C47 C48 83.6(5) . . ?
C49 C48 C51 106.0(5) . . ?
C49 C48 C47 108.4(5) . . ?
C51 C48 C47 87.8(5) . . ?
C50 C49 C44 119.6(6) . . ?
C50 C49 C48 122.8(6) . . ?
C44 C49 C48 117.5(6) . . ?
N41 C50 C49 123.3(6) . . ?
C46 C51 C48 85.8(5) . . ?
C43' C42' N41' 122.7(6) . . ?
C43' C42' C42 124.1(6) . . ?
N41' C42' C42 113.1(5) . . ?
C42' C43' C44' 119.8(6) . . ?
C49' C44' C43' 119.3(6) . . ?
C49' C44' C45' 116.1(6) . . ?
C43' C44' C45' 124.5(6) . . ?
C46' C45' C44' 110.8(6) . . ?
C45' C46' C51' 112.3(7) . . ?
C45' C46' C47' 112.0(6) . . ?
C51' C46' C47' 86.9(6) . . ?
C52' C47' C53' 108.6(6) . . ?
C52' C47' C48' 111.6(6) . . ?
C53' C47' C48' 118.8(5) . . ?
C52' C47' C46' 112.9(6) . . ?
C53' C47' C46' 120.2(6) . . ?
C48' C47' C46' 82.9(5) . . ?
C49' C48' C51' 108.3(6) . . ?
C49' C48' C47' 108.1(5) . . ?
C51' C48' C47' 87.9(5) . . ?
C44' C49' C50' 118.5(6) . . ?
C44' C49' C48' 119.0(5) . . ?
C50' C49' C48' 122.5(6) . . ?
N41' C50' C49' 122.6(6) . . ?
C48' C51' C46' 86.2(6) . . ?
Cl1 C54 Cl2 110.5(9) . . ?
Cl1 C54 Cl3 110.0(8) . . ?
Cl2 C54 Cl3 114.9(8) . . ?
Cl4 C55 Cl5 114.8(7) . . ?
Cl4 C55 Cl6 107.0(8) . . ?
Cl5 C55 Cl6 110.5(6) . . ?
Cl8 C56 Cl9 93.6(14) . . ?
Cl8 C56 Cl7 88.6(12) . . ?
Cl9 C56 Cl7 88.1(11) . . ?
Cl7 C56A Cl8A 98.9(11) . . ?
Cl7 C56A Cl9A 128.6(13) . . ?
Cl8A C56A Cl9A 85.7(11) . . ?
Cl11 C57 Cl10 112.7(6) . . ?
Cl11 C57 Cl12 109.0(6) . . ?
Cl10 C57 Cl12 110.2(6) . . ?
Cl15 C58 Cl13 109.9(5) . . ?
Cl15 C58 Cl14 110.1(4) . . ?
Cl13 C58 Cl14 110.4(5) . . ?
Cl18 C59 Cl16 111.8(5) . . ?
Cl18 C59 Cl17 111.0(5) . . ?
Cl16 C59 Cl17 111.6(5) . . ?
C2 N1 C10 118.1(5) . . ?
C2 N1 Ru1 116.3(4) . . ?
C10 N1 Ru1 125.6(4) . . ?
C10' N1' C2' 117.2(5) . . ?
C10' N1' Ru1 126.6(4) . . ?
C2' N1' Ru1 116.1(4) . . ?
C30 N21 C22 116.9(5) . . ?
C30 N21 Ru1 127.2(4) . . ?
C22 N21 Ru1 115.7(4) . . ?
C22' N21' C30' 116.3(5) . . ?
C22' N21' Ru1 116.4(4) . . ?
C30' N21' Ru1 126.8(4) . . ?
C42 N41 C50 116.8(5) . . ?
C42 N41 Ru1 117.0(4) . . ?
C50 N41 Ru1 126.1(4) . . ?
C50' N41' C42' 117.0(5) . . ?
C50' N41' Ru1 124.9(4) . . ?
C42' N41' Ru1 117.2(4) . . ?
C56A Cl7 C56 20.7(11) . . ?
F5A P1 F1A 113.4(10) . . ?
F5A P1 F4 92.1(8) . . ?
F1A P1 F4 110.3(8) . . ?
F5A P1 F3 167.1(9) . . ?
F1A P1 F3 76.0(9) . . ?
F4 P1 F3 92.8(7) . . ?
F5A P1 F4A 93.6(9) . . ?
F1A P1 F4A 83.5(9) . . ?
F4 P1 F4A 28.8(6) . . ?
F3 P1 F4A 96.4(7) . . ?
F5A P1 F6A 90.2(9) . . ?
F1A P1 F6A 97.9(10) . . ?
F4 P1 F6A 148.0(10) . . ?
F3 P1 F6A 79.4(7) . . ?
F4A P1 F6A 175.0(9) . . ?
F5A P1 F1 109.5(10) . . ?
F1A P1 F1 22.5(7) . . ?
F4 P1 F1 88.8(7) . . ?
F3 P1 F1 82.6(8) . . ?
F4A P1 F1 61.2(8) . . ?
F6A P1 F1 120.4(10) . . ?
F5A P1 F2 68.6(9) . . ?
F1A P1 F2 156.1(9) . . ?
F4 P1 F2 93.1(8) . . ?
F3 P1 F2 99.1(8) . . ?
F4A P1 F2 120.4(9) . . ?
F6A P1 F2 58.3(9) . . ?
F1 P1 F2 177.4(8) . . ?
F5A P1 F6 87.3(7) . . ?
F1A P1 F6 68.1(8) . . ?
F4 P1 F6 177.8(6) . . ?
F3 P1 F6 88.3(6) . . ?
F4A P1 F6 149.2(7) . . ?
F6A P1 F6 34.2(8) . . ?
F1 P1 F6 89.5(7) . . ?
F2 P1 F6 88.6(7) . . ?
F5A P1 F3A 155.8(10) . . ?
F1A P1 F3A 90.8(9) . . ?
F4 P1 F3A 80.3(7) . . ?
F3 P1 F3A 16.7(9) . . ?
F4A P1 F3A 90.5(8) . . ?
F6A P1 F3A 84.7(9) . . ?
F1 P1 F3A 93.4(8) . . ?
F2 P1 F3A 88.7(8) . . ?
F6 P1 F3A 101.2(7) . . ?
F5A P1 F5 25.3(7) . . ?
F1A P1 F5 89.1(9) . . ?
F4 P1 F5 94.6(6) . . ?
F3 P1 F5 164.9(8) . . ?
F4A P1 F5 84.0(8) . . ?
F6A P1 F5 100.7(8) . . ?
F1 P1 F5 84.4(8) . . ?
F2 P1 F5 93.6(7) . . ?
F6 P1 F5 83.8(6) . . ?
F3A P1 F5 174.5(8) . . ?
F5A P1 F2A 78.5(10) . . ?
F1A P1 F2A 167.1(9) . . ?
F4 P1 F2A 62.7(8) . . ?
F3 P1 F2A 93.1(9) . . ?
F4A P1 F2A 91.0(9) . . ?
F6A P1 F2A 86.6(10) . . ?
F1 P1 F2A 151.0(9) . . ?
F2 P1 F2A 31.2(6) . . ?
F6 P1 F2A 119.2(7) . . ?
F3A P1 F2A 77.5(8) . . ?
F5 P1 F2A 102.0(9) . . ?
F11 P2 F7 91.7(4) . . ?
F11 P2 F8 89.6(4) . . ?
F7 P2 F8 178.5(4) . . ?
F11 P2 F10 90.8(3) . . ?
F7 P2 F10 89.1(3) . . ?
F8 P2 F10 91.3(3) . . ?
F11 P2 F9 178.3(4) . . ?
F7 P2 F9 89.5(4) . . ?
F8 P2 F9 89.1(4) . . ?
F10 P2 F9 90.4(3) . . ?
F11 P2 F12 89.9(3) . . ?
F7 P2 F12 90.9(3) . . ?
F8 P2 F12 88.7(3) . . ?
F10 P2 F12 179.3(3) . . ?
F9 P2 F12 88.9(3) . . ?
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 N21 2.042(5) . ?
Ru1 N41' 2.045(5) . ?
Ru1 N41 2.053(5) . ?
Ru1 N1' 2.055(5) . ?
Ru1 N21' 2.056(5) . ?
Ru1 N1 2.057(5) . ?
C2 N1 1.354(8) . ?
C2 C3 1.391(9) . ?
C2 C2' 1.468(9) . ?
C3 C4 1.385(9) . ?
C4 C9 1.398(9) . ?
C4 C5 1.515(9) . ?
C5 C6 1.523(10) . ?
C6 C7 1.517(10) . ?
C6 C11 1.527(10) . ?
C7 C12 1.498(10) . ?
C7 C13 1.559(10) . ?
C7 C8 1.586(9) . ?
C8 C9 1.476(9) . ?
C8 C11 1.554(9) . ?
C9 C10 1.387(8) . ?
C10 N1 1.361(8) . ?
C2' N1' 1.374(7) . ?
C2' C3' 1.382(8) . ?
C3' C4' 1.378(10) . ?
C4' C9' 1.404(9) . ?
C4' C5' 1.479(10) . ?
C5' C6' 1.542(11) . ?
C6' C11' 1.532(11) . ?
C6' C7' 1.551(11) . ?
C7' C12' 1.525(10) . ?
C7' C8' 1.543(10) . ?
C7' C13' 1.544(10) . ?
C8' C9' 1.508(9) . ?
C8' C11' 1.542(11) . ?
C9' C10' 1.351(9) . ?
C10' N1' 1.359(8) . ?
C22 N21 1.377(8) . ?
C22 C23 1.399(8) . ?
C22 C22' 1.479(9) . ?
C23 C24 1.378(9) . ?
C24 C29 1.398(9) . ?
C24 C25 1.526(9) . ?
C25 C26 1.531(10) . ?
C26 C27 1.524(10) . ?
C26 C31 1.527(10) . ?
C27 C32 1.532(11) . ?
C27 C33 1.556(10) . ?
C27 C28 1.570(10) . ?
C28 C29 1.503(9) . ?
C28 C31 1.548(10) . ?
C29 C30 1.379(8) . ?
C30 N21 1.336(8) . ?
C22' C23' 1.362(8) . ?
C22' N21' 1.364(7) . ?
C23' C24' 1.420(9) . ?
C24' C29' 1.389(9) . ?
C24' C25' 1.530(9) . ?
C25' C26' 1.499(10) . ?
C26' C31' 1.520(11) . ?
C26' C27' 1.551(10) . ?
C27' C32' 1.490(12) . ?
C27' C33' 1.539(9) . ?
C27' C28' 1.583(10) . ?
C28' C29' 1.472(9) . ?
C28' C31' 1.550(10) . ?
C29' C30' 1.378(9) . ?
C30' N21' 1.366(8) . ?
C42 N41 1.357(7) . ?
C42 C43 1.383(8) . ?
C42 C42' 1.504(9) . ?
C43 C44 1.400(9) . ?
C44 C49 1.375(8) . ?
C44 C45 1.516(9) . ?
C45 C46 1.499(10) . ?
C46 C51 1.523(10) . ?
C46 C47 1.556(11) . ?
C47 C53 1.524(10) . ?
C47 C52 1.530(10) . ?
C47 C48 1.572(9) . ?
C48 C49 1.515(9) . ?
C48 C51 1.539(10) . ?
C49 C50 1.373(8) . ?
C50 N41 1.359(8) . ?
C42' C43' 1.358(8) . ?
C42' N41' 1.369(8) . ?
C43' C44' 1.387(9) . ?
C44' C49' 1.372(9) . ?
C44' C45' 1.516(9) . ?
C45' C46' 1.490(10) . ?
C46' C51' 1.534(11) . ?
C46' C47' 1.583(11) . ?
C47' C52' 1.537(9) . ?
C47' C53' 1.539(11) . ?
C47' C48' 1.569(9) . ?
C48' C49' 1.498(8) . ?
C48' C51' 1.519(10) . ?
C49' C50' 1.404(8) . ?
C50' N41' 1.353(8) . ?
C54 Cl1 1.683(14) . ?
C54 Cl2 1.734(15) . ?
C54 Cl3 1.758(15) . ?
C55 Cl4 1.691(11) . ?
C55 Cl5 1.711(12) . ?
C55 Cl6 1.773(12) . ?
C56 Cl8 1.82(3) . ?
C56 Cl9 1.92(3) . ?
C56 Cl7 2.03(3) . ?
C56A Cl7 1.79(2) . ?
C56A Cl8A 1.93(2) . ?
C56A Cl9A 2.02(3) . ?
C57 Cl11 1.722(10) . ?
C57 Cl10 1.735(11) . ?
C57 Cl12 1.795(11) . ?
C58 Cl15 1.724(8) . ?
C58 Cl13 1.749(9) . ?
C58 Cl14 1.759(8) . ?
C59 Cl18 1.716(10) . ?
C59 Cl16 1.727(9) . ?
C59 Cl17 1.765(10) . ?
P1 F5A 1.499(17) . ?
P1 F1A 1.529(16) . ?
P1 F4 1.544(11) . ?
P1 F3 1.565(13) . ?
P1 F4A 1.581(14) . ?
P1 F6A 1.590(15) . ?
P1 F1 1.595(15) . ?
P1 F2 1.595(14) . ?
P1 F6 1.599(9) . ?
P1 F3A 1.631(17) . ?
P1 F5 1.656(14) . ?
P1 F2A 1.698(17) . ?
P2 F11 1.561(5) . ?
P2 F7 1.564(6) . ?
P2 F8 1.579(6) . ?
P2 F10 1.586(5) . ?
P2 F9 1.592(5) . ?
P2 F12 1.595(5) . ?
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
N1 C2 C3 C4 -0.5(10) . . . . ?
C2' C2 C3 C4 -178.1(6) . . . . ?
C2 C3 C4 C9 1.7(10) . . . . ?
C2 C3 C4 C5 178.2(7) . . . . ?
C3 C4 C5 C6 -177.1(6) . . . . ?
C9 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C7 49.6(8) . . . . ?
C4 C5 C6 C11 -48.1(8) . . . . ?
C5 C6 C7 C12 36.9(9) . . . . ?
C11 C6 C7 C12 148.3(6) . . . . ?
C5 C6 C7 C13 168.0(6) . . . . ?
C11 C6 C7 C13 -80.7(6) . . . . ?
C5 C6 C7 C8 -83.8(6) . . . . ?
C11 C6 C7 C8 27.6(5) . . . . ?
C12 C7 C8 C9 -43.4(9) . . . . ?
C6 C7 C8 C9 79.4(6) . . . . ?
C13 C7 C8 C9 -167.8(6) . . . . ?
C12 C7 C8 C11 -149.9(7) . . . . ?
C6 C7 C8 C11 -27.1(5) . . . . ?
C13 C7 C8 C11 85.7(6) . . . . ?
C3 C4 C9 C10 -2.4(9) . . . . ?
C5 C4 C9 C10 -179.1(6) . . . . ?
C3 C4 C9 C8 177.4(6) . . . . ?
C5 C4 C9 C8 0.8(9) . . . . ?
C11 C8 C9 C10 -134.7(6) . . . . ?
C7 C8 C9 C10 134.0(6) . . . . ?
C11 C8 C9 C4 45.5(8) . . . . ?
C7 C8 C9 C4 -45.8(8) . . . . ?
C4 C9 C10 N1 2.1(9) . . . . ?
C8 C9 C10 N1 -177.7(6) . . . . ?
C7 C6 C11 C8 -28.1(5) . . . . ?
C5 C6 C11 C8 85.0(6) . . . . ?
C9 C8 C11 C6 -81.1(6) . . . . ?
C7 C8 C11 C6 26.9(5) . . . . ?
N1 C2 C2' N1' -1.8(8) . . . . ?
C3 C2 C2' N1' 176.0(6) . . . . ?
N1 C2 C2' C3' -179.9(6) . . . . ?
C3 C2 C2' C3' -2.2(10) . . . . ?
N1' C2' C3' C4' 0.8(10) . . . . ?
C2 C2' C3' C4' 178.8(6) . . . . ?
C2' C3' C4' C9' 1.1(10) . . . . ?
C2' C3' C4' C5' -179.4(7) . . . . ?
C3' C4' C5' C6' 178.3(7) . . . . ?
C9' C4' C5' C6' -2.3(10) . . . . ?
C4' C5' C6' C11' -47.3(9) . . . . ?
C4' C5' C6' C7' 49.3(9) . . . . ?
C11' C6' C7' C12' 148.3(7) . . . . ?
C5' C6' C7' C12' 38.3(9) . . . . ?
C11' C6' C7' C8' 27.8(5) . . . . ?
C5' C6' C7' C8' -82.2(7) . . . . ?
C11' C6' C7' C13' -83.5(7) . . . . ?
C5' C6' C7' C13' 166.5(7) . . . . ?
C12' C7' C8' C9' -39.0(9) . . . . ?
C13' C7' C8' C9' -168.1(6) . . . . ?
C6' C7' C8' C9' 80.3(7) . . . . ?
C12' C7' C8' C11' -147.0(7) . . . . ?
C13' C7' C8' C11' 84.0(7) . . . . ?
C6' C7' C8' C11' -27.7(5) . . . . ?
C3' C4' C9' C10' -1.5(10) . . . . ?
C5' C4' C9' C10' 179.0(6) . . . . ?
C3' C4' C9' C8' -178.3(6) . . . . ?
C5' C4' C9' C8' 2.2(9) . . . . ?
C11' C8' C9' C10' -130.2(7) . . . . ?
C7' C8' C9' C10' 134.6(7) . . . . ?
C11' C8' C9' C4' 46.5(8) . . . . ?
C7' C8' C9' C4' -48.8(8) . . . . ?
C4' C9' C10' N1' -0.1(10) . . . . ?
C8' C9' C10' N1' 176.4(6) . . . . ?
C5' C6' C11' C8' 85.2(7) . . . . ?
C7' C6' C11' C8' -27.8(5) . . . . ?
C9' C8' C11' C6' -83.3(6) . . . . ?
C7' C8' C11' C6' 28.0(5) . . . . ?
N21 C22 C23 C24 0.0(10) . . . . ?
C22' C22 C23 C24 179.4(7) . . . . ?
C22 C23 C24 C29 -1.1(10) . . . . ?
C22 C23 C24 C25 179.4(7) . . . . ?
C23 C24 C25 C26 177.0(7) . . . . ?
C29 C24 C25 C26 -2.5(10) . . . . ?
C24 C25 C26 C27 50.8(8) . . . . ?
C24 C25 C26 C31 -46.9(8) . . . . ?
C31 C26 C27 C32 147.7(6) . . . . ?
C25 C26 C27 C32 35.8(8) . . . . ?
C31 C26 C27 C33 -82.7(7) . . . . ?
C25 C26 C27 C33 165.3(6) . . . . ?
C31 C26 C27 C28 27.5(5) . . . . ?
C25 C26 C27 C28 -84.4(6) . . . . ?
C26 C27 C28 C29 79.1(6) . . . . ?
C32 C27 C28 C29 -41.7(9) . . . . ?
C33 C27 C28 C29 -168.1(6) . . . . ?
C26 C27 C28 C31 -27.2(5) . . . . ?
C32 C27 C28 C31 -148.0(7) . . . . ?
C33 C27 C28 C31 85.6(7) . . . . ?
C23 C24 C29 C30 2.5(10) . . . . ?
C25 C24 C29 C30 -178.0(6) . . . . ?
C23 C24 C29 C28 -177.3(6) . . . . ?
C25 C24 C29 C28 2.2(10) . . . . ?
C31 C28 C29 C30 -134.2(7) . . . . ?
C27 C28 C29 C30 133.7(7) . . . . ?
C31 C28 C29 C24 45.5(8) . . . . ?
C27 C28 C29 C24 -46.6(8) . . . . ?
C24 C29 C30 N21 -2.9(10) . . . . ?
C28 C29 C30 N21 176.8(6) . . . . ?
C27 C26 C31 C28 -27.9(5) . . . . ?
C25 C26 C31 C28 85.9(6) . . . . ?
C29 C28 C31 C26 -81.8(6) . . . . ?
C27 C28 C31 C26 27.1(5) . . . . ?
N21 C22 C22' C23' 168.2(7) . . . . ?
C23 C22 C22' C23' -11.3(11) . . . . ?
N21 C22 C22' N21' -8.3(9) . . . . ?
C23 C22 C22' N21' 172.2(6) . . . . ?
N21' C22' C23' C24' -1.0(12) . . . . ?
C22 C22' C23' C24' -177.3(7) . . . . ?
C22' C23' C24' C29' -3.0(11) . . . . ?
C22' C23' C24' C25' 175.7(7) . . . . ?
C29' C24' C25' C26' -1.1(10) . . . . ?
C23' C24' C25' C26' -179.9(7) . . . . ?
C24' C25' C26' C31' -47.8(8) . . . . ?
C24' C25' C26' C27' 48.2(9) . . . . ?
C25' C26' C27' C32' 37.1(9) . . . . ?
C31' C26' C27' C32' 147.3(6) . . . . ?
C25' C26' C27' C33' 167.3(7) . . . . ?
C31' C26' C27' C33' -82.5(7) . . . . ?
C25' C26' C27' C28' -82.0(7) . . . . ?
C31' C26' C27' C28' 28.2(5) . . . . ?
C32' C27' C28' C29' -41.5(8) . . . . ?
C33' C27' C28' C29' -168.8(6) . . . . ?
C26' C27' C28' C29' 79.3(6) . . . . ?
C32' C27' C28' C31' -148.4(7) . . . . ?
C33' C27' C28' C31' 84.3(7) . . . . ?
C26' C27' C28' C31' -27.6(5) . . . . ?
C23' C24' C29' C30' 3.4(10) . . . . ?
C25' C24' C29' C30' -175.5(6) . . . . ?
C23' C24' C29' C28' -178.7(6) . . . . ?
C25' C24' C29' C28' 2.5(10) . . . . ?
C31' C28' C29' C30' -139.1(7) . . . . ?
C27' C28' C29' C30' 129.6(7) . . . . ?
C31' C28' C29' C24' 43.2(8) . . . . ?
C27' C28' C29' C24' -48.2(8) . . . . ?
C24' C29' C30' N21' 0.2(10) . . . . ?
C28' C29' C30' N21' -177.5(6) . . . . ?
C25' C26' C31' C28' 85.0(6) . . . . ?
C27' C26' C31' C28' -28.7(5) . . . . ?
C29' C28' C31' C26' -80.5(6) . . . . ?
C27' C28' C31' C26' 28.2(5) . . . . ?
N41 C42 C43 C44 -0.9(10) . . . . ?
C42' C42 C43 C44 175.5(6) . . . . ?
C42 C43 C44 C49 1.7(10) . . . . ?
C42 C43 C44 C45 -179.2(7) . . . . ?
C49 C44 C45 C46 -2.8(9) . . . . ?
C43 C44 C45 C46 178.1(7) . . . . ?
C44 C45 C46 C51 -46.5(9) . . . . ?
C44 C45 C46 C47 51.1(8) . . . . ?
C45 C46 C47 C53 36.1(8) . . . . ?
C51 C46 C47 C53 148.0(6) . . . . ?
C45 C46 C47 C52 163.8(6) . . . . ?
C51 C46 C47 C52 -84.3(7) . . . . ?
C45 C46 C47 C48 -84.5(6) . . . . ?
C51 C46 C47 C48 27.5(5) . . . . ?
C53 C47 C48 C49 -41.0(9) . . . . ?
C52 C47 C48 C49 -168.3(6) . . . . ?
C46 C47 C48 C49 79.0(6) . . . . ?
C53 C47 C48 C51 -147.1(7) . . . . ?
C52 C47 C48 C51 85.5(7) . . . . ?
C46 C47 C48 C51 -27.2(5) . . . . ?
C43 C44 C49 C50 -1.1(10) . . . . ?
C45 C44 C49 C50 179.7(6) . . . . ?
C43 C44 C49 C48 -178.4(6) . . . . ?
C45 C44 C49 C48 2.3(9) . . . . ?
C51 C48 C49 C50 -131.9(7) . . . . ?
C47 C48 C49 C50 135.0(7) . . . . ?
C51 C48 C49 C44 45.3(8) . . . . ?
C47 C48 C49 C44 -47.8(8) . . . . ?
C44 C49 C50 N41 -0.3(10) . . . . ?
C48 C49 C50 N41 176.9(6) . . . . ?
C45 C46 C51 C48 85.2(7) . . . . ?
C47 C46 C51 C48 -28.0(5) . . . . ?
C49 C48 C51 C46 -80.9(6) . . . . ?
C47 C48 C51 C46 27.7(5) . . . . ?
N41 C42 C42' C43' 169.4(6) . . . . ?
C43 C42 C42' C43' -7.2(10) . . . . ?
N41 C42 C42' N41' -7.0(8) . . . . ?
C43 C42 C42' N41' 176.3(6) . . . . ?
N41' C42' C43' C44' 3.9(10) . . . . ?
C42 C42' C43' C44' -172.2(6) . . . . ?
C42' C43' C44' C49' -1.7(10) . . . . ?
C42' C43' C44' C45' 175.1(7) . . . . ?
C49' C44' C45' C46' -0.1(11) . . . . ?
C43' C44' C45' C46' -177.1(7) . . . . ?
C44' C45' C46' C51' -47.0(9) . . . . ?
C44' C45' C46' C47' 48.9(10) . . . . ?
C45' C46' C47' C52' 165.9(7) . . . . ?
C51' C46' C47' C52' -81.4(7) . . . . ?
C45' C46' C47' C53' 35.6(9) . . . . ?
C51' C46' C47' C53' 148.4(6) . . . . ?
C45' C46' C47' C48' -83.7(7) . . . . ?
C51' C46' C47' C48' 29.1(5) . . . . ?
C52' C47' C48' C49' -168.9(6) . . . . ?
C53' C47' C48' C49' -41.5(9) . . . . ?
C46' C47' C48' C49' 79.2(6) . . . . ?
C52' C47' C48' C51' 82.4(7) . . . . ?
C53' C47' C48' C51' -150.1(7) . . . . ?
C46' C47' C48' C51' -29.4(5) . . . . ?
C43' C44' C49' C50' -1.6(10) . . . . ?
C45' C44' C49' C50' -178.7(7) . . . . ?
C43' C44' C49' C48' 177.3(6) . . . . ?
C45' C44' C49' C48' 0.2(10) . . . . ?
C51' C48' C49' C44' 45.8(8) . . . . ?
C47' C48' C49' C44' -48.0(8) . . . . ?
C51' C48' C49' C50' -135.2(7) . . . . ?
C47' C48' C49' C50' 130.9(6) . . . . ?
C44' C49' C50' N41' 3.1(10) . . . . ?
C48' C49' C50' N41' -175.8(6) . . . . ?
C49' C48' C51' C46' -78.1(6) . . . . ?
C47' C48' C51' C46' 30.2(5) . . . . ?
C45' C46' C51' C48' 82.6(7) . . . . ?
C47' C46' C51' C48' -30.0(5) . . . . ?
C3 C2 N1 C10 0.0(9) . . . . ?
C2' C2 N1 C10 177.9(5) . . . . ?
C3 C2 N1 Ru1 -178.5(5) . . . . ?
C2' C2 N1 Ru1 -0.6(7) . . . . ?
C9 C10 N1 C2 -0.9(9) . . . . ?
C9 C10 N1 Ru1 177.5(5) . . . . ?
N21 Ru1 N1 C2 99.3(4) . . . . ?
N41' Ru1 N1 C2 -82.1(4) . . . . ?
N41 Ru1 N1 C2 -40(3) . . . . ?
N1' Ru1 N1 C2 1.8(4) . . . . ?
N21' Ru1 N1 C2 177.7(4) . . . . ?
N21 Ru1 N1 C10 -79.1(5) . . . . ?
N41' Ru1 N1 C10 99.5(5) . . . . ?
N41 Ru1 N1 C10 142(2) . . . . ?
N1' Ru1 N1 C10 -176.5(5) . . . . ?
N21' Ru1 N1 C10 -0.7(5) . . . . ?
C9' C10' N1' C2' 2.0(9) . . . . ?
C9' C10' N1' Ru1 177.6(5) . . . . ?
C3' C2' N1' C10' -2.3(8) . . . . ?
C2 C2' N1' C10' 179.5(5) . . . . ?
C3' C2' N1' Ru1 -178.4(5) . . . . ?
C2 C2' N1' Ru1 3.4(6) . . . . ?
N21 Ru1 N1' C10' 95.6(5) . . . . ?
N41' Ru1 N1' C10' -79.8(5) . . . . ?
N41 Ru1 N1' C10' -2.1(5) . . . . ?
N21' Ru1 N1' C10' 121(2) . . . . ?
N1 Ru1 N1' C10' -178.5(5) . . . . ?
N21 Ru1 N1' C2' -88.7(4) . . . . ?
N41' Ru1 N1' C2' 95.9(4) . . . . ?
N41 Ru1 N1' C2' 173.6(4) . . . . ?
N21' Ru1 N1' C2' -64(3) . . . . ?
N1 Ru1 N1' C2' -2.9(4) . . . . ?
C29 C30 N21 C22 1.8(9) . . . . ?
C29 C30 N21 Ru1 177.1(5) . . . . ?
C23 C22 N21 C30 -0.3(9) . . . . ?
C22' C22 N21 C30 -179.8(6) . . . . ?
C23 C22 N21 Ru1 -176.1(5) . . . . ?
C22' C22 N21 Ru1 4.3(7) . . . . ?
N41' Ru1 N21 C30 120(2) . . . . ?
N41 Ru1 N21 C30 101.2(5) . . . . ?
N1' Ru1 N21 C30 2.7(5) . . . . ?
N21' Ru1 N21 C30 -175.3(5) . . . . ?
N1 Ru1 N21 C30 -75.4(5) . . . . ?
N41' Ru1 N21 C22 -64(3) . . . . ?
N41 Ru1 N21 C22 -83.5(4) . . . . ?
N1' Ru1 N21 C22 178.0(4) . . . . ?
N21' Ru1 N21 C22 0.1(4) . . . . ?
N1 Ru1 N21 C22 100.0(4) . . . . ?
C23' C22' N21' C30' 4.5(10) . . . . ?
C22 C22' N21' C30' -178.9(6) . . . . ?
C23' C22' N21' Ru1 -168.1(6) . . . . ?
C22 C22' N21' Ru1 8.4(7) . . . . ?
C29' C30' N21' C22' -4.1(9) . . . . ?
C29' C30' N21' Ru1 167.6(5) . . . . ?
N21 Ru1 N21' C22' -4.9(5) . . . . ?
N41' Ru1 N21' C22' 170.4(5) . . . . ?
N41 Ru1 N21' C22' 92.9(5) . . . . ?
N1' Ru1 N21' C22' -30(3) . . . . ?
N1 Ru1 N21' C22' -90.3(5) . . . . ?
N21 Ru1 N21' C30' -176.6(5) . . . . ?
N41' Ru1 N21' C30' -1.3(5) . . . . ?
N41 Ru1 N21' C30' -78.8(5) . . . . ?
N1' Ru1 N21' C30' 158(2) . . . . ?
N1 Ru1 N21' C30' 98.0(5) . . . . ?
C43 C42 N41 C50 -0.5(9) . . . . ?
C42' C42 N41 C50 -177.1(6) . . . . ?
C43 C42 N41 Ru1 -176.5(5) . . . . ?
C42' C42 N41 Ru1 6.8(7) . . . . ?
C49 C50 N41 C42 1.0(9) . . . . ?
C49 C50 N41 Ru1 176.7(5) . . . . ?
N21 Ru1 N41 C42 174.7(5) . . . . ?
N41' Ru1 N41 C42 -3.6(4) . . . . ?
N1' Ru1 N41 C42 -87.6(5) . . . . ?
N21' Ru1 N41 C42 96.4(5) . . . . ?
N1 Ru1 N41 C42 -47(3) . . . . ?
N21 Ru1 N41 C50 -1.0(5) . . . . ?
N41' Ru1 N41 C50 -179.3(5) . . . . ?
N1' Ru1 N41 C50 96.7(5) . . . . ?
N21' Ru1 N41 C50 -79.3(5) . . . . ?
N1 Ru1 N41 C50 138(2) . . . . ?
C49' C50' N41' C42' -1.1(9) . . . . ?
C49' C50' N41' Ru1 168.0(5) . . . . ?
C43' C42' N41' C50' -2.5(9) . . . . ?
C42 C42' N41' C50' 174.1(5) . . . . ?
C43' C42' N41' Ru1 -172.4(5) . . . . ?
C42 C42' N41' Ru1 4.2(7) . . . . ?
N21 Ru1 N41' C50' 171(2) . . . . ?
N41 Ru1 N41' C50' -169.6(5) . . . . ?
N1' Ru1 N41' C50' -70.9(5) . . . . ?
N21' Ru1 N41' C50' 107.4(5) . . . . ?
N1 Ru1 N41' C50' 6.8(5) . . . . ?
N21 Ru1 N41' C42' -20(3) . . . . ?
N41 Ru1 N41' C42' -0.6(4) . . . . ?
N1' Ru1 N41' C42' 98.1(5) . . . . ?
N21' Ru1 N41' C42' -83.6(5) . . . . ?
N1 Ru1 N41' C42' 175.8(4) . . . . ?
Cl8A C56A Cl7 C56 122(4) . . . . ?
Cl9A C56A Cl7 C56 -147(4) . . . . ?
Cl8 C56 Cl7 C56A -36(3) . . . . ?
Cl9 C56 Cl7 C56A 58(3) . . . . ?
