#------------------------------------------------------------------------------
#$Date: 2019-07-03 13:24:39 +0300 (Wed, 03 Jul 2019) $
#$Revision: 216710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548196.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_1548196
loop_
_publ_author_name
'Kai Wu'
'Kang Li'
'Ya-Jun Hou'
'Mei Pan'
'Lu-Yin Zhang'
'Ling Chen'
'Cheng-Yong Su'
_publ_section_title
;
 Homochiral D4-symmetric metal-organic cages from stereogenic Ru(II)
 metalloligands for effective enantioseparation of atropisomeric molecules
;
_journal_name_full               'Nature Communications'
_journal_page_first              10487
_journal_paper_doi               10.1038/ncomms10487
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C41.5 H31 F12 N7 P2 Ru'
_chemical_formula_weight         1018.74
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.5619(2)
_cell_length_b                   25.5619(2)
_cell_length_c                   12.5769(2)
_cell_measurement_reflns_used    30668
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9477
_cell_measurement_theta_min      2.8818
_cell_volume                     8217.88(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64514
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.484
_diffrn_reflns_theta_min         2.888
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       needle
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         19736
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1160P)²+8.7890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                17221
_reflns_number_total             19736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CIF1.cif
_cod_data_source_block           delta-1
_cod_depositor_comments
;

2019-06-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C83 H62 F24 N14 P4 Ru2'
_cod_original_formula_weight         2037.48
_cod_original_formula_units_Z            4
_cod_original_cell_volume        8217.88(18)
_cod_database_code               1548196
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.897
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.92820(2) 0.22782(2) 0.25044(4) 0.02480(13) Uani 1 1 d . . . . .
Ru2 Ru 0.40491(2) 0.72329(2) 0.23192(4) 0.02618(14) Uani 1 1 d . . . . .
P1 P 0.82199(11) 0.36802(10) 0.8637(2) 0.0470(5) Uani 1 1 d . . . . .
P2 P 0.84664(12) 0.69435(12) 0.6082(3) 0.0587(7) Uani 1 1 d . . . . .
P3 P 0.93027(10) 0.85871(11) 0.1271(3) 0.0574(7) Uani 1 1 d . . . . .
P4 P 0.55498(9) 0.64974(10) 0.6146(2) 0.0479(6) Uani 1 1 d . . . . .
F1 F 0.7960(4) 0.3815(6) 0.7526(8) 0.137(4) Uani 1 1 d . . . . .
F2 F 0.8754(3) 0.3864(5) 0.8179(9) 0.131(5) Uani 1 1 d . . . . .
F3 F 0.8330(6) 0.3104(4) 0.8292(12) 0.145(5) Uani 1 1 d . . . . .
F4 F 0.8502(4) 0.3524(5) 0.9678(7) 0.120(4) Uani 1 1 d . . . . .
F5 F 0.7672(3) 0.3503(4) 0.9149(9) 0.105(3) Uani 1 1 d . . . . .
F6 F 0.8087(4) 0.4244(3) 0.8999(12) 0.131(5) Uani 1 1 d . . . . .
F7 F 0.8614(6) 0.6400(4) 0.5652(11) 0.155(6) Uani 1 1 d . . . . .
F8 F 0.8333(5) 0.7177(5) 0.4961(8) 0.142(5) Uani 1 1 d . . . . .
F9 F 0.7885(4) 0.6780(4) 0.6305(10) 0.121(4) Uani 1 1 d . . . . .
F10 F 0.8339(4) 0.7503(3) 0.6580(8) 0.095(3) Uani 1 1 d . . . . .
F11 F 0.8596(4) 0.6731(4) 0.7215(8) 0.118(4) Uani 1 1 d . . . . .
F12 F 0.9058(3) 0.7125(3) 0.5949(9) 0.096(3) Uani 1 1 d . . . . .
F13 F 0.8862(4) 0.8727(4) 0.0378(9) 0.114(3) Uani 1 1 d . . . . .
F14 F 0.9747(4) 0.8807(4) 0.0516(11) 0.130(5) Uani 1 1 d . . . . .
F15 F 0.9363(3) 0.8050(3) 0.0653(8) 0.092(3) Uani 1 1 d . . . . .
F16 F 0.9710(4) 0.8396(7) 0.2072(9) 0.161(6) Uani 1 1 d . . . . .
F17 F 0.8841(3) 0.8352(3) 0.1964(7) 0.084(2) Uani 1 1 d . . . . .
F18 F 0.9213(5) 0.9115(4) 0.1827(15) 0.190(8) Uani 1 1 d . . . . .
F19 F 0.5453(4) 0.6998(4) 0.5430(10) 0.123(4) Uani 1 1 d . . . . .
F20 F 0.5982(5) 0.6350(7) 0.5277(9) 0.168(6) Uani 1 1 d . . . . .
F21 F 0.6015(3) 0.6765(3) 0.6748(9) 0.107(3) Uani 1 1 d . . . . .
F22 F 0.5676(4) 0.6002(3) 0.6777(11) 0.128(5) Uani 1 1 d . . . . .
F23 F 0.5155(4) 0.6704(6) 0.6942(8) 0.149(6) Uani 1 1 d . . . . .
F24 F 0.5111(4) 0.6244(4) 0.5454(10) 0.124(4) Uani 1 1 d . . . . .
N1 N 0.9692(2) 0.2973(2) 0.2494(6) 0.0311(12) Uani 1 1 d . . . . .
N2 N 0.9384(2) 0.2372(2) 0.0887(5) 0.0270(12) Uani 1 1 d . . . . .
N3 N 0.9942(2) 0.1813(2) 0.2612(5) 0.0288(12) Uani 1 1 d . . . . .
N4 N 0.8939(2) 0.1551(2) 0.2422(6) 0.0312(12) Uani 1 1 d . . . . .
N5 N 0.9129(3) 0.2300(3) 0.4117(6) 0.0303(14) Uani 1 1 d . . . . .
N6 N 0.8595(2) 0.2703(2) 0.2507(5) 0.0296(12) Uani 1 1 d . . . . .
N7 N 0.4352(3) 0.7982(2) 0.2220(6) 0.0325(13) Uani 1 1 d . . . . .
N8 N 0.4173(3) 0.7286(2) 0.0694(5) 0.0277(13) Uani 1 1 d . . . . .
N9 N 0.4760(2) 0.6852(2) 0.2445(5) 0.0275(12) Uani 1 1 d . . . . .
N10 N 0.3800(2) 0.6467(2) 0.2283(6) 0.0310(13) Uani 1 1 d . . . . .
N11 N 0.3896(3) 0.7228(2) 0.3928(5) 0.0297(13) Uani 1 1 d . . . . .
N12 N 0.3321(2) 0.7574(2) 0.2329(6) 0.0337(13) Uani 1 1 d . . . . .
N13 N 0.9751(5) 0.4731(5) 0.5497(11) 0.084(3) Uani 1 1 d . . . . .
N14 N 0.9904(7) 0.6691(6) 0.1095(13) 0.116(6) Uani 1 1 d . . . . .
C1 C 0.9874(4) 0.3245(4) 0.3322(7) 0.044(2) Uani 1 1 d . . . . .
H1A H 0.9823 0.3113 0.4020 0.053 Uiso 1 1 calc R U . . .
C2 C 1.0137(4) 0.3718(4) 0.3188(9) 0.053(2) Uani 1 1 d . . . . .
H2A H 1.0266 0.3902 0.3791 0.064 Uiso 1 1 calc R U . . .
C3 C 1.0211(4) 0.3920(4) 0.2189(9) 0.056(3) Uani 1 1 d . . . . .
H3A H 1.0389 0.4243 0.2098 0.067 Uiso 1 1 calc R U . . .
C4 C 1.0020(4) 0.3642(4) 0.1293(8) 0.047(2) Uani 1 1 d . . . . .
C5 C 1.0060(4) 0.3823(4) 0.0216(9) 0.054(2) Uani 1 1 d . . . . .
H5A H 1.0208 0.4157 0.0070 0.065 Uiso 1 1 calc R U . . .
C6 C 0.9890(4) 0.3518(4) -0.0595(8) 0.051(2) Uani 1 1 d . . . . .
H6A H 0.9916 0.3646 -0.1303 0.061 Uiso 1 1 calc R U . . .
C7 C 0.9673(3) 0.3014(4) -0.0420(7) 0.0410(19) Uani 1 1 d . . . . .
C8 C 0.9511(4) 0.2665(4) -0.1229(7) 0.044(2) Uani 1 1 d . . . . .
H8A H 0.9550 0.2760 -0.1955 0.052 Uiso 1 1 calc R U . . .
C9 C 0.9302(4) 0.2198(4) -0.0969(7) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.9194 0.1965 -0.1514 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9242(3) 0.2054(3) 0.0101(6) 0.0296(14) Uani 1 1 d . . . . .
H10A H 0.9098 0.1722 0.0268 0.035 Uiso 1 1 calc R U . . .
C11 C 0.9604(3) 0.2842(3) 0.0631(6) 0.0297(14) Uani 1 1 d . . . . .
C12 C 0.9775(3) 0.3165(3) 0.1498(7) 0.0361(17) Uani 1 1 d . . . . .
C13 C 1.0439(3) 0.1950(3) 0.2679(7) 0.0385(18) Uani 1 1 d . . . . .
H13A H 1.0523 0.2312 0.2658 0.046 Uiso 1 1 calc R U . . .
C14 C 1.0853(4) 0.1586(4) 0.2782(8) 0.051(2) Uani 1 1 d . . . . .
H14A H 1.1205 0.1701 0.2821 0.061 Uiso 1 1 calc R U . . .
C15 C 1.0732(4) 0.1056(4) 0.2823(8) 0.052(2) Uani 1 1 d . . . . .
H15A H 1.1002 0.0804 0.2906 0.063 Uiso 1 1 calc R U . . .
C16 C 1.0217(4) 0.0899(3) 0.2741(7) 0.044(2) Uani 1 1 d . . . . .
C17 C 1.0043(5) 0.0362(4) 0.2739(8) 0.059(3) Uani 1 1 d . . . . .
H17A H 1.0293 0.0093 0.2847 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9545(5) 0.0232(3) 0.2592(8) 0.062(3) Uani 1 1 d . . . . .
H18A H 0.9451 -0.0127 0.2560 0.074 Uiso 1 1 calc R U . . .
C19 C 0.9149(4) 0.0620(3) 0.2481(7) 0.0442(19) Uani 1 1 d . . . . .
C20 C 0.8609(5) 0.0512(4) 0.2324(9) 0.059(3) Uani 1 1 d . . . . .
H20A H 0.8492 0.0160 0.2271 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8266(4) 0.0906(4) 0.2251(8) 0.058(3) Uani 1 1 d . . . . .
H21A H 0.7905 0.0830 0.2155 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8432(3) 0.1429(4) 0.2315(7) 0.0431(19) Uani 1 1 d . . . . .
H22A H 0.8180 0.1701 0.2281 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9287(3) 0.1148(3) 0.2501(6) 0.0330(15) Uani 1 1 d . . . . .
C24 C 0.9825(3) 0.1289(3) 0.2619(6) 0.0320(15) Uani 1 1 d . . . . .
C25 C 0.9401(3) 0.2089(3) 0.4919(7) 0.0347(15) Uani 1 1 d . . . . .
H25A H 0.9708 0.1894 0.4762 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9248(4) 0.2146(4) 0.5982(7) 0.043(2) Uani 1 1 d . . . . .
H26A H 0.9450 0.1992 0.6532 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8809(3) 0.2422(4) 0.6229(7) 0.044(2) Uani 1 1 d . . . . .
H27A H 0.8701 0.2455 0.6948 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8519(3) 0.2655(4) 0.5415(7) 0.0378(18) Uani 1 1 d . . . . .
C29 C 0.8056(4) 0.2967(4) 0.5587(7) 0.051(2) Uani 1 1 d . . . . .
H29A H 0.7940 0.3029 0.6293 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7784(4) 0.3171(4) 0.4768(8) 0.052(2) Uani 1 1 d . . . . .
H30A H 0.7480 0.3372 0.4907 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7947(3) 0.3090(4) 0.3697(7) 0.0415(19) Uani 1 1 d . . . . .
C32 C 0.7685(4) 0.3296(4) 0.2797(8) 0.046(2) Uani 1 1 d . . . . .
H32A H 0.7375 0.3497 0.2885 0.056 Uiso 1 1 calc R U . . .
C33 C 0.7876(4) 0.3205(4) 0.1814(8) 0.046(2) Uani 1 1 d . . . . .
H33A H 0.7703 0.3346 0.1210 0.055 Uiso 1 1 calc R U . . .
C34 C 0.8335(3) 0.2901(3) 0.1681(6) 0.0349(16) Uani 1 1 d . . . . .
H34A H 0.8461 0.2837 0.0982 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8398(3) 0.2795(3) 0.3493(6) 0.0328(16) Uani 1 1 d . . . . .
C36 C 0.8687(3) 0.2571(3) 0.4365(6) 0.0316(15) Uani 1 1 d . . . . .
C37 C 0.4398(4) 0.8340(4) 0.2985(7) 0.046(2) Uani 1 1 d . . . . .
H37A H 0.4291 0.8256 0.3688 0.055 Uiso 1 1 calc R U . . .
C38 C 0.4603(5) 0.8838(4) 0.2767(8) 0.054(2) Uani 1 1 d . . . . .
H38A H 0.4630 0.9086 0.3328 0.065 Uiso 1 1 calc R U . . .
C39 C 0.4763(4) 0.8974(3) 0.1785(9) 0.049(2) Uani 1 1 d . . . . .
H39A H 0.4907 0.9311 0.1655 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4714(3) 0.8607(3) 0.0950(7) 0.0363(17) Uani 1 1 d . . . . .
C41 C 0.4865(3) 0.8698(3) -0.0131(8) 0.0414(18) Uani 1 1 d . . . . .
H41A H 0.5025 0.9022 -0.0312 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4786(3) 0.8343(3) -0.0890(7) 0.0407(19) Uani 1 1 d . . . . .
H42A H 0.4888 0.8420 -0.1600 0.049 Uiso 1 1 calc R U . . .
C43 C 0.4551(3) 0.7847(3) -0.0656(6) 0.0320(15) Uani 1 1 d . . . . .
C44 C 0.4444(4) 0.7458(4) -0.1423(7) 0.0419(18) Uani 1 1 d . . . . .
H44A H 0.4543 0.7508 -0.2144 0.050 Uiso 1 1 calc R U . . .
C45 C 0.4198(4) 0.7010(4) -0.1113(7) 0.0424(19) Uani 1 1 d . . . . .
H45A H 0.4117 0.6749 -0.1626 0.051 Uiso 1 1 calc R U . . .
C46 C 0.4064(3) 0.6932(3) -0.0060(6) 0.0324(15) Uani 1 1 d . . . . .
H46A H 0.3891 0.6618 0.0136 0.039 Uiso 1 1 calc R U . . .
C47 C 0.4405(3) 0.7738(3) 0.0393(6) 0.0281(14) Uani 1 1 d . . . . .
C48 C 0.4499(3) 0.8118(3) 0.1214(6) 0.0296(14) Uani 1 1 d . . . . .
C49 C 0.5237(3) 0.7051(3) 0.2524(7) 0.0408(17) Uani 1 1 d . . . . .
H49A H 0.5280 0.7420 0.2494 0.049 Uiso 1 1 calc R U . . .
C50 C 0.5685(3) 0.6732(4) 0.2651(8) 0.050(2) Uani 1 1 d . . . . .
H50A H 0.6021 0.6888 0.2727 0.060 Uiso 1 1 calc R U . . .
C51 C 0.5637(4) 0.6205(4) 0.2665(8) 0.052(2) Uani 1 1 d . . . . .
H51A H 0.5938 0.5990 0.2742 0.062 Uiso 1 1 calc R U . . .
C52 C 0.5142(4) 0.5978(3) 0.2566(7) 0.0436(19) Uani 1 1 d . . . . .
C53 C 0.5044(5) 0.5423(4) 0.2556(8) 0.055(2) Uani 1 1 d . . . . .
H53A H 0.5330 0.5189 0.2634 0.065 Uiso 1 1 calc R U . . .
C54 C 0.4564(5) 0.5230(4) 0.2442(9) 0.063(3) Uani 1 1 d . . . . .
H54A H 0.4515 0.4862 0.2435 0.075 Uiso 1 1 calc R U . . .
C55 C 0.4116(4) 0.5570(3) 0.2329(7) 0.0440(19) Uani 1 1 d . . . . .
C56 C 0.3591(5) 0.5402(4) 0.2223(8) 0.057(3) Uani 1 1 d . . . . .
H56A H 0.3515 0.5039 0.2191 0.069 Uiso 1 1 calc R U . . .
C57 C 0.3204(5) 0.5750(4) 0.2169(9) 0.062(3) Uani 1 1 d . . . . .
H57A H 0.2852 0.5634 0.2100 0.074 Uiso 1 1 calc R U . . .
C58 C 0.3313(4) 0.6281(4) 0.2214(7) 0.047(2) Uani 1 1 d . . . . .
H58A H 0.3030 0.6522 0.2194 0.056 Uiso 1 1 calc R U . . .
C59 C 0.4199(3) 0.6115(3) 0.2365(6) 0.0337(15) Uani 1 1 d . . . . .
C60 C 0.4712(3) 0.6316(3) 0.2447(6) 0.0317(14) Uani 1 1 d . . . . .
C61 C 0.4188(3) 0.7038(3) 0.4720(6) 0.0358(17) Uani 1 1 d . . . . .
H61A H 0.4523 0.6898 0.4561 0.043 Uiso 1 1 calc R U . . .
C62 C 0.4013(4) 0.7038(4) 0.5785(7) 0.047(2) Uani 1 1 d . . . . .
H62A H 0.4225 0.6888 0.6326 0.057 Uiso 1 1 calc R U . . .
C63 C 0.3541(4) 0.7251(4) 0.6042(7) 0.047(2) Uani 1 1 d . . . . .
H63A H 0.3426 0.7258 0.6760 0.056 Uiso 1 1 calc R U . . .
C64 C 0.3224(3) 0.7462(4) 0.5230(7) 0.0413(18) Uani 1 1 d . . . . .
C65 C 0.2732(4) 0.7700(4) 0.5420(8) 0.051(2) Uani 1 1 d . . . . .
H65A H 0.2603 0.7726 0.6126 0.061 Uiso 1 1 calc R U . . .
C66 C 0.2444(4) 0.7890(4) 0.4601(9) 0.051(2) Uani 1 1 d . . . . .
H66A H 0.2114 0.8046 0.4744 0.061 Uiso 1 1 calc R U . . .
C67 C 0.2628(3) 0.7861(3) 0.3520(8) 0.0413(19) Uani 1 1 d . . . . .
C68 C 0.2358(4) 0.8072(4) 0.2636(10) 0.055(3) Uani 1 1 d . . . . .
H68A H 0.2033 0.8246 0.2728 0.066 Uiso 1 1 calc R U . . .
C69 C 0.2572(4) 0.8020(5) 0.1660(10) 0.058(3) Uani 1 1 d . . . . .
H69A H 0.2390 0.8154 0.1060 0.070 Uiso 1 1 calc R U . . .
C70 C 0.3054(4) 0.7772(4) 0.1511(7) 0.044(2) Uani 1 1 d . . . . .
H70A H 0.3195 0.7745 0.0814 0.053 Uiso 1 1 calc R U . . .
C71 C 0.3112(3) 0.7629(3) 0.3304(7) 0.0343(16) Uani 1 1 d . . . . .
C72 C 0.3414(3) 0.7431(3) 0.4189(6) 0.0315(15) Uani 1 1 d . . . . .
C73 C 0.9037(5) 0.4031(5) 0.5428(12) 0.076(4) Uani 1 1 d . . . . .
H73A H 0.8938 0.3967 0.4687 0.114 Uiso 1 1 calc R U . . .
H73B H 0.8730 0.4152 0.5826 0.114 Uiso 1 1 calc R U . . .
H73C H 0.9168 0.3707 0.5745 0.114 Uiso 1 1 calc R U . . .
C74 C 0.9443(5) 0.4430(5) 0.5468(9) 0.058(3) Uani 1 1 d . . . . .
C75 C 0.9138(7) 0.7001(8) 0.2244(19) 0.136(9) Uani 1 1 d . . . . .
H75A H 0.8928 0.6699 0.2467 0.204 Uiso 1 1 calc R U . . .
H75B H 0.8916 0.7248 0.1854 0.204 Uiso 1 1 calc R U . . .
H75C H 0.9284 0.7175 0.2873 0.204 Uiso 1 1 calc R U . . .
C76 C 0.9575(7) 0.6821(6) 0.1540(14) 0.086(4) Uani 1 1 d . . . . .
C77 C 0.1293(7) 0.5243(6) 0.7753(17) 0.092(10) Uiso 0.59(2) 1 d DG . P A 1
C78 C 0.0789(6) 0.5042(6) 0.7689(15) 0.077(7) Uiso 0.59(2) 1 d DG . P A 1
H78A H 0.0518 0.5243 0.7375 0.093 Uiso 0.59(2) 1 calc R U P A 1
C79 C 0.0682(6) 0.4546(6) 0.8085(15) 0.080(7) Uiso 0.59(2) 1 d DG . P A 1
H79A H 0.0338 0.4408 0.8042 0.097 Uiso 0.59(2) 1 calc R U P A 1
C80 C 0.1080(7) 0.4251(6) 0.8544(17) 0.081(7) Uiso 0.59(2) 1 d DG . P A 1
H80A H 0.1006 0.3912 0.8815 0.097 Uiso 0.59(2) 1 calc R U P A 1
C81 C 0.1584(7) 0.4452(8) 0.861(2) 0.13(2) Uiso 0.59(2) 1 d DG . P A 1
H81A H 0.1855 0.4251 0.8922 0.155 Uiso 0.59(2) 1 calc R U P A 1
C82 C 0.1691(6) 0.4949(8) 0.821(2) 0.104(10) Uiso 0.59(2) 1 d DG . P A 1
H82A H 0.2035 0.5086 0.8255 0.125 Uiso 0.59(2) 1 calc R U P A 1
C83 C 0.1398(12) 0.5752(14) 0.720(3) 0.149(16) Uiso 0.59(2) 1 d D . P A 1
H83A H 0.1765 0.5851 0.7299 0.224 Uiso 0.59(2) 1 calc R U P A 1
H83B H 0.1328 0.5712 0.6434 0.224 Uiso 0.59(2) 1 calc R U P A 1
H83C H 0.1171 0.6024 0.7489 0.224 Uiso 0.59(2) 1 calc R U P A 1
C77A C 0.5151(9) 0.0863(9) 0.049(2) 0.057(7) Uiso 0.41(2) 1 d D . P A 2
C78A C 0.5550(11) 0.1119(9) 0.101(2) 0.060(7) Uiso 0.41(2) 1 d D . P A 2
H78B H 0.5835 0.0919 0.1273 0.072 Uiso 0.41(2) 1 calc R U P A 2
C79A C 0.5551(9) 0.1632(9) 0.116(2) 0.049(9) Uiso 0.41(2) 1 d D . P A 2
H79B H 0.5850 0.1797 0.1457 0.059 Uiso 0.41(2) 1 calc R U P A 2
C80A C 0.5123(8) 0.1928(9) 0.088(2) 0.050(6) Uiso 0.41(2) 1 d D . P A 2
H80B H 0.5105 0.2289 0.1055 0.061 Uiso 0.41(2) 1 calc R U P A 2
C81A C 0.4717(10) 0.1690(10) 0.033(2) 0.064(8) Uiso 0.41(2) 1 d D . P A 2
H81B H 0.4428 0.1895 0.0102 0.077 Uiso 0.41(2) 1 calc R U P A 2
C82A C 0.4724(11) 0.1142(10) 0.010(3) 0.067(9) Uiso 0.41(2) 1 d D . P A 2
H82B H 0.4452 0.0978 -0.0288 0.081 Uiso 0.41(2) 1 calc R U P A 2
C83A C 0.5254(15) 0.0279(12) 0.038(3) 0.090(12) Uiso 0.41(2) 1 d D . P A 2
H83D H 0.4961 0.0113 0.0009 0.136 Uiso 0.41(2) 1 calc R U P A 2
H83E H 0.5578 0.0223 -0.0017 0.136 Uiso 0.41(2) 1 calc R U P A 2
H83F H 0.5289 0.0125 0.1094 0.136 Uiso 0.41(2) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
N4 Ru1 N1 173.8(3) . .
N4 Ru1 N2 96.2(3) . .
N1 Ru1 N2 80.2(3) . .
N4 Ru1 N6 96.5(2) . .
N1 Ru1 N6 88.8(2) . .
N2 Ru1 N6 92.7(3) . .
N4 Ru1 N5 89.6(3) . .
N1 Ru1 N5 94.6(3) . .
N2 Ru1 N5 171.1(2) . .
N6 Ru1 N5 79.8(3) . .
N4 Ru1 N3 80.3(2) . .
N1 Ru1 N3 94.6(2) . .
N2 Ru1 N3 91.6(2) . .
N6 Ru1 N3 174.9(3) . .
N5 Ru1 N3 96.1(3) . .
N12 Ru2 N10 97.1(3) . .
N12 Ru2 N11 79.9(3) . .
N10 Ru2 N11 87.6(3) . .
N12 Ru2 N9 174.3(3) . .
N10 Ru2 N9 79.9(2) . .
N11 Ru2 N9 95.1(3) . .
N12 Ru2 N7 87.0(3) . .
N10 Ru2 N7 173.8(3) . .
N11 Ru2 N7 97.8(3) . .
N9 Ru2 N7 96.4(2) . .
N12 Ru2 N8 96.7(3) . .
N10 Ru2 N8 95.1(3) . .
N11 Ru2 N8 175.9(2) . .
N9 Ru2 N8 88.4(3) . .
N7 Ru2 N8 79.8(3) . .
F4 P1 F6 95.3(8) . .
F4 P1 F2 88.9(5) . .
F6 P1 F2 91.2(7) . .
F4 P1 F3 84.7(7) . .
F6 P1 F3 177.5(7) . .
F2 P1 F3 91.3(8) . .
F4 P1 F1 175.9(6) . .
F6 P1 F1 88.0(8) . .
F2 P1 F1 88.6(6) . .
F3 P1 F1 92.1(8) . .
F4 P1 F5 89.7(5) . .
F6 P1 F5 87.3(5) . .
F2 P1 F5 177.9(7) . .
F3 P1 F5 90.2(7) . .
F1 P1 F5 92.8(6) . .
F7 P2 F11 87.4(7) . .
F7 P2 F8 94.6(8) . .
F11 P2 F8 177.9(7) . .
F7 P2 F9 93.1(7) . .
F11 P2 F9 86.9(6) . .
F8 P2 F9 93.2(7) . .
F7 P2 F12 89.7(6) . .
F11 P2 F12 89.7(6) . .
F8 P2 F12 90.1(6) . .
F9 P2 F12 175.5(7) . .
F7 P2 F10 176.7(8) . .
F11 P2 F10 89.8(6) . .
F8 P2 F10 88.1(6) . .
F9 P2 F10 88.6(6) . .
F12 P2 F10 88.4(5) . .
F16 P3 F18 94.7(9) . .
F16 P3 F14 91.2(7) . .
F18 P3 F14 93.9(6) . .
F16 P3 F15 88.8(7) . .
F18 P3 F15 176.3(8) . .
F14 P3 F15 86.8(5) . .
F16 P3 F17 91.4(6) . .
F18 P3 F17 88.3(6) . .
F14 P3 F17 176.5(6) . .
F15 P3 F17 90.8(5) . .
F16 P3 F13 174.0(8) . .
F18 P3 F13 91.0(8) . .
F14 P3 F13 90.2(7) . .
F15 P3 F13 85.4(6) . .
F17 P3 F13 87.0(5) . .
F23 P4 F22 94.9(8) . .
F23 P4 F24 92.0(7) . .
F22 P4 F24 95.6(6) . .
F23 P4 F21 92.0(7) . .
F22 P4 F21 87.1(5) . .
F24 P4 F21 175.0(7) . .
F23 P4 F19 89.4(7) . .
F22 P4 F19 175.6(7) . .
F24 P4 F19 84.6(6) . .
F21 P4 F19 92.3(5) . .
F23 P4 F20 173.2(9) . .
F22 P4 F20 90.8(7) . .
F24 P4 F20 91.0(7) . .
F21 P4 F20 84.7(7) . .
F19 P4 F20 84.8(7) . .
C1 N1 C12 118.4(7) . .
C1 N1 Ru1 128.4(6) . .
C12 N1 Ru1 113.2(5) . .
C10 N2 C11 118.4(7) . .
C10 N2 Ru1 128.9(5) . .
C11 N2 Ru1 112.7(5) . .
C13 N3 C24 117.9(7) . .
C13 N3 Ru1 129.6(5) . .
C24 N3 Ru1 112.5(5) . .
C22 N4 C23 117.6(7) . .
C22 N4 Ru1 128.9(6) . .
C23 N4 Ru1 113.5(5) . .
C25 N5 C36 117.6(7) . .
C25 N5 Ru1 129.1(6) . .
C36 N5 Ru1 113.3(5) . .
C34 N6 C35 117.4(6) . .
C34 N6 Ru1 128.5(6) . .
C35 N6 Ru1 114.1(5) . .
C37 N7 C48 118.1(7) . .
C37 N7 Ru2 128.6(6) . .
C48 N7 Ru2 113.2(5) . .
C46 N8 C47 118.0(7) . .
C46 N8 Ru2 128.4(5) . .
C47 N8 Ru2 113.5(5) . .
C49 N9 C60 117.7(7) . .
C49 N9 Ru2 129.3(5) . .
C60 N9 Ru2 113.0(5) . .
C58 N10 C59 117.8(7) . .
C58 N10 Ru2 128.8(6) . .
C59 N10 Ru2 113.3(5) . .
C61 N11 C72 117.4(7) . .
C61 N11 Ru2 128.8(6) . .
C72 N11 Ru2 113.7(5) . .
C70 N12 C71 117.4(7) . .
C70 N12 Ru2 128.3(6) . .
C71 N12 Ru2 114.1(5) . .
N1 C1 C2 121.7(9) . .
N1 C1 H1A 119.2 . .
C2 C1 H1A 119.2 . .
C3 C2 C1 120.2(9) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C2 C3 C4 119.5(9) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C12 C4 C3 116.4(9) . .
C12 C4 C5 119.2(9) . .
C3 C4 C5 124.4(9) . .
C6 C5 C4 120.2(8) . .
C6 C5 H5A 119.9 . .
C4 C5 H5A 119.9 . .
C5 C6 C7 122.0(9) . .
C5 C6 H6A 119.0 . .
C7 C6 H6A 119.0 . .
C11 C7 C8 116.3(8) . .
C11 C7 C6 118.6(8) . .
C8 C7 C6 125.0(8) . .
C9 C8 C7 120.0(8) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C10 120.5(8) . .
C8 C9 H9A 119.7 . .
C10 C9 H9A 119.7 . .
N2 C10 C9 121.5(7) . .
N2 C10 H10A 119.2 . .
C9 C10 H10A 119.2 . .
N2 C11 C7 123.3(7) . .
N2 C11 C12 116.9(7) . .
C7 C11 C12 119.8(7) . .
N1 C12 C4 123.6(8) . .
N1 C12 C11 116.4(7) . .
C4 C12 C11 119.9(8) . .
N3 C13 C14 123.5(8) . .
N3 C13 H13A 118.3 . .
C14 C13 H13A 118.3 . .
C15 C14 C13 118.6(9) . .
C15 C14 H14A 120.7 . .
C13 C14 H14A 120.7 . .
C16 C15 C14 119.5(8) . .
C16 C15 H15A 120.2 . .
C14 C15 H15A 120.2 . .
C15 C16 C24 118.5(8) . .
C15 C16 C17 124.9(9) . .
C24 C16 C17 116.6(9) . .
C18 C17 C16 122.3(10) . .
C18 C17 H17A 118.8 . .
C16 C17 H17A 118.8 . .
C17 C18 C19 121.3(9) . .
C17 C18 H18A 119.3 . .
C19 C18 H18A 119.3 . .
C23 C19 C18 119.5(9) . .
C23 C19 C20 115.8(9) . .
C18 C19 C20 124.7(9) . .
C21 C20 C19 120.0(8) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C22 121.0(9) . .
C20 C21 H21A 119.5 . .
C22 C21 H21A 119.5 . .
N4 C22 C21 121.3(9) . .
N4 C22 H22A 119.4 . .
C21 C22 H22A 119.4 . .
N4 C23 C19 124.3(8) . .
N4 C23 C24 116.4(6) . .
C19 C23 C24 119.3(7) . .
N3 C24 C16 122.0(8) . .
N3 C24 C23 117.1(7) . .
C16 C24 C23 120.9(7) . .
N5 C25 C26 122.1(8) . .
N5 C25 H25A 119.0 . .
C26 C25 H25A 119.0 . .
C27 C26 C25 120.2(8) . .
C27 C26 H26A 119.9 . .
C25 C26 H26A 119.9 . .
C26 C27 C28 119.5(8) . .
C26 C27 H27A 120.3 . .
C28 C27 H27A 120.3 . .
C27 C28 C36 117.4(7) . .
C27 C28 C29 124.2(8) . .
C36 C28 C29 118.4(8) . .
C30 C29 C28 121.5(8) . .
C30 C29 H29A 119.3 . .
C28 C29 H29A 119.3 . .
C29 C30 C31 121.1(8) . .
C29 C30 H30A 119.5 . .
C31 C30 H30A 119.5 . .
C35 C31 C32 116.2(8) . .
C35 C31 C30 119.5(8) . .
C32 C31 C30 124.3(8) . .
C33 C32 C31 119.8(8) . .
C33 C32 H32A 120.1 . .
C31 C32 H32A 120.1 . .
C32 C33 C34 120.2(8) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
N6 C34 C33 121.9(8) . .
N6 C34 H34A 119.0 . .
C33 C34 H34A 119.0 . .
N6 C35 C31 124.5(7) . .
N6 C35 C36 115.8(7) . .
C31 C35 C36 119.8(7) . .
N5 C36 C28 123.2(7) . .
N5 C36 C35 116.9(7) . .
C28 C36 C35 119.8(7) . .
N7 C37 C38 121.0(9) . .
N7 C37 H37A 119.5 . .
C38 C37 H37A 119.5 . .
C39 C38 C37 121.7(8) . .
C39 C38 H38A 119.1 . .
C37 C38 H38A 119.1 . .
C38 C39 C40 118.9(8) . .
C38 C39 H39A 120.6 . .
C40 C39 H39A 120.6 . .
C48 C40 C39 116.7(8) . .
C48 C40 C41 118.3(8) . .
C39 C40 C41 125.0(8) . .
C42 C41 C40 122.0(8) . .
C42 C41 H41A 119.0 . .
C40 C41 H41A 119.0 . .
C41 C42 C43 121.2(8) . .
C41 C42 H42A 119.4 . .
C43 C42 H42A 119.4 . .
C47 C43 C44 117.1(7) . .
C47 C43 C42 118.7(7) . .
C44 C43 C42 124.2(8) . .
C45 C44 C43 119.0(8) . .
C45 C44 H44A 120.5 . .
C43 C44 H44A 120.5 . .
C44 C45 C46 120.5(8) . .
C44 C45 H45A 119.7 . .
C46 C45 H45A 119.7 . .
N8 C46 C45 122.0(8) . .
N8 C46 H46A 119.0 . .
C45 C46 H46A 119.0 . .
N8 C47 C43 123.3(7) . .
N8 C47 C48 116.7(7) . .
C43 C47 C48 120.0(7) . .
N7 C48 C40 123.5(7) . .
N7 C48 C47 116.7(6) . .
C40 C48 C47 119.8(7) . .
N9 C49 C50 122.1(8) . .
N9 C49 H49A 118.9 . .
C50 C49 H49A 118.9 . .
C51 C50 C49 120.1(9) . .
C51 C50 H50A 120.0 . .
C49 C50 H50A 120.0 . .
C50 C51 C52 119.7(8) . .
C50 C51 H51A 120.1 . .
C52 C51 H51A 120.1 . .
C51 C52 C60 117.6(8) . .
C51 C52 C53 124.6(9) . .
C60 C52 C53 117.9(9) . .
C54 C53 C52 121.8(9) . .
C54 C53 H53A 119.1 . .
C52 C53 H53A 119.1 . .
C53 C54 C55 121.3(8) . .
C53 C54 H54A 119.3 . .
C55 C54 H54A 119.3 . .
C59 C55 C56 116.4(9) . .
C59 C55 C54 118.1(9) . .
C56 C55 C54 125.4(8) . .
C57 C56 C55 120.5(8) . .
C57 C56 H56A 119.8 . .
C55 C56 H56A 119.8 . .
C56 C57 C58 120.1(10) . .
C56 C57 H57A 120.0 . .
C58 C57 H57A 120.0 . .
N10 C58 C57 122.5(10) . .
N10 C58 H58A 118.7 . .
C57 C58 H58A 118.7 . .
N10 C59 C55 122.5(8) . .
N10 C59 C60 117.3(6) . .
C55 C59 C60 120.1(8) . .
N9 C60 C52 122.8(7) . .
N9 C60 C59 116.4(6) . .
C52 C60 C59 120.7(7) . .
N11 C61 C62 122.0(8) . .
N11 C61 H61A 119.0 . .
C62 C61 H61A 119.0 . .
C63 C62 C61 120.3(9) . .
C63 C62 H62A 119.8 . .
C61 C62 H62A 119.8 . .
C62 C63 C64 119.3(8) . .
C62 C63 H63A 120.4 . .
C64 C63 H63A 120.4 . .
C72 C64 C63 117.3(8) . .
C72 C64 C65 119.3(9) . .
C63 C64 C65 123.4(8) . .
C66 C65 C64 120.5(9) . .
C66 C65 H65A 119.8 . .
C64 C65 H65A 119.8 . .
C65 C66 C67 121.4(8) . .
C65 C66 H66A 119.3 . .
C67 C66 H66A 119.3 . .
C71 C67 C68 116.1(9) . .
C71 C67 C66 119.5(9) . .
C68 C67 C66 124.3(8) . .
C69 C68 C67 118.6(8) . .
C69 C68 H68A 120.7 . .
C67 C68 H68A 120.7 . .
C68 C69 C70 121.6(10) . .
C68 C69 H69A 119.2 . .
C70 C69 H69A 119.2 . .
N12 C70 C69 121.3(9) . .
N12 C70 H70A 119.4 . .
C69 C70 H70A 119.4 . .
N12 C71 C67 124.9(8) . .
N12 C71 C72 117.0(7) . .
C67 C71 C72 118.1(8) . .
N11 C72 C64 123.7(8) . .
N11 C72 C71 115.2(7) . .
C64 C72 C71 121.1(7) . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N13 C74 C73 179.9(16) . .
C76 C75 H75A 109.5 . .
C76 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C76 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N14 C76 C75 175(2) . .
C78 C77 C82 120.0 . .
C78 C77 C83 117.4(10) . .
C82 C77 C83 122.2(10) . .
C77 C78 C79 120.0 . .
C77 C78 H78A 120.0 . .
C79 C78 H78A 120.0 . .
C80 C79 C78 120.0 . .
C80 C79 H79A 120.0 . .
C78 C79 H79A 120.0 . .
C81 C80 C79 120.0 . .
C81 C80 H80A 120.0 . .
C79 C80 H80A 120.0 . .
C80 C81 C82 120.0 . .
C80 C81 H81A 120.0 . .
C82 C81 H81A 120.0 . .
C81 C82 C77 120.0 . .
C81 C82 H82A 120.0 . .
C77 C82 H82A 120.0 . .
C77 C83 H83A 109.5 . .
C77 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C77 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C78A C77A C82A 120(2) . .
C78A C77A C83A 112(2) . .
C82A C77A C83A 128(2) . .
C79A C78A C77A 123(2) . .
C79A C78A H78B 118.7 . .
C77A C78A H78B 118.7 . .
C78A C79A C80A 120(2) . .
C78A C79A H79B 119.8 . .
C80A C79A H79B 119.8 . .
C79A C80A C81A 119(2) . .
C79A C80A H80B 120.6 . .
C81A C80A H80B 120.6 . .
C80A C81A C82A 121(2) . .
C80A C81A H81B 119.3 . .
C82A C81A H81B 119.3 . .
C77A C82A C81A 116(2) . .
C77A C82A H82B 121.9 . .
C81A C82A H82B 121.9 . .
C77A C83A H83D 109.5 . .
C77A C83A H83E 109.5 . .
H83D C83A H83E 109.5 . .
C77A C83A H83F 109.5 . .
H83D C83A H83F 109.5 . .
H83E C83A H83F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N4 2.058(6) .
Ru1 N1 2.063(6) .
Ru1 N2 2.065(6) .
Ru1 N6 2.066(6) .
Ru1 N5 2.066(7) .
Ru1 N3 2.069(6) .
Ru2 N12 2.056(6) .
Ru2 N10 2.060(6) .
Ru2 N11 2.061(7) .
Ru2 N9 2.067(6) .
Ru2 N7 2.070(6) .
Ru2 N8 2.073(7) .
P1 F4 1.547(9) .
P1 F6 1.548(8) .
P1 F2 1.555(9) .
P1 F3 1.562(10) .
P1 F1 1.586(10) .
P1 F5 1.606(9) .
P2 F7 1.537(10) .
P2 F11 1.560(9) .
P2 F8 1.569(9) .
P2 F9 1.570(9) .
P2 F12 1.590(8) .
P2 F10 1.595(9) .
P3 F16 1.530(11) .
P3 F18 1.538(9) .
P3 F14 1.583(8) .
P3 F15 1.585(8) .
P3 F17 1.586(7) .
P3 F13 1.630(11) .
P4 F23 1.517(10) .
P4 F22 1.529(8) .
P4 F24 1.559(8) .
P4 F21 1.567(8) .
P4 F19 1.585(9) .
P4 F20 1.599(11) .
N1 C1 1.336(11) .
N1 C12 1.362(11) .
N2 C10 1.328(10) .
N2 C11 1.367(10) .
N3 C13 1.318(10) .
N3 C24 1.373(10) .
N4 C22 1.340(10) .
N4 C23 1.366(10) .
N5 C25 1.339(11) .
N5 C36 1.362(10) .
N6 C34 1.333(10) .
N6 C35 1.359(10) .
N7 C37 1.333(10) .
N7 C48 1.365(10) .
N8 C46 1.339(10) .
N8 C47 1.353(10) .
N9 C49 1.326(10) .
N9 C60 1.376(9) .
N10 C58 1.336(10) .
N10 C59 1.363(10) .
N11 C61 1.336(10) .
N11 C72 1.376(10) .
N12 C70 1.333(11) .
N12 C71 1.345(12) .
N13 C74 1.101(16) .
N14 C76 1.06(2) .
C1 C2 1.394(13) .
C1 H1A 0.9500 .
C2 C3 1.370(16) .
C2 H2A 0.9500 .
C3 C4 1.419(14) .
C3 H3A 0.9500 .
C4 C12 1.396(12) .
C4 C5 1.435(15) .
C5 C6 1.355(15) .
C5 H5A 0.9500 .
C6 C7 1.420(13) .
C6 H6A 0.9500 .
C7 C11 1.404(11) .
C7 C8 1.415(13) .
C8 C9 1.348(13) .
C8 H8A 0.9500 .
C9 C10 1.404(12) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.435(11) .
C13 C14 1.415(13) .
C13 H13A 0.9500 .
C14 C15 1.390(15) .
C14 H14A 0.9500 .
C15 C16 1.379(15) .
C15 H15A 0.9500 .
C16 C24 1.423(11) .
C16 C17 1.442(14) .
C17 C18 1.329(17) .
C17 H17A 0.9500 .
C18 C19 1.422(15) .
C18 H18A 0.9500 .
C19 C23 1.396(10) .
C19 C20 1.421(15) .
C20 C21 1.338(17) .
C20 H20A 0.9500 .
C21 C22 1.406(13) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.428(11) .
C25 C26 1.401(13) .
C25 H25A 0.9500 .
C26 C27 1.360(14) .
C26 H26A 0.9500 .
C27 C28 1.397(12) .
C27 H27A 0.9500 .
C28 C36 1.405(11) .
C28 C29 1.442(13) .
C29 C30 1.348(14) .
C29 H29A 0.9500 .
C30 C31 1.424(13) .
C30 H30A 0.9500 .
C31 C35 1.400(11) .
C31 C32 1.417(13) .
C32 C33 1.349(14) .
C32 H32A 0.9500 .
C33 C34 1.416(11) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.443(11) .
C37 C38 1.405(14) .
C37 H37A 0.9500 .
C38 C39 1.347(15) .
C38 H38A 0.9500 .
C39 C40 1.414(13) .
C39 H39A 0.9500 .
C40 C48 1.406(11) .
C40 C41 1.432(13) .
C41 C42 1.333(13) .
C41 H41A 0.9500 .
C42 C43 1.436(12) .
C42 H42A 0.9500 .
C43 C47 1.398(10) .
C43 C44 1.410(12) .
C44 C45 1.364(13) .
C44 H44A 0.9500 .
C45 C46 1.383(12) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C47 C48 1.437(10) .
C49 C50 1.416(13) .
C49 H49A 0.9500 .
C50 C51 1.352(15) .
C50 H50A 0.9500 .
C51 C52 1.396(14) .
C51 H51A 0.9500 .
C52 C60 1.406(11) .
C52 C53 1.441(13) .
C53 C54 1.331(16) .
C53 H53A 0.9500 .
C54 C55 1.444(15) .
C54 H54A 0.9500 .
C55 C59 1.410(10) .
C55 C56 1.413(15) .
C56 C57 1.333(17) .
C56 H56A 0.9500 .
C57 C58 1.387(14) .
C57 H57A 0.9500 .
C58 H58A 0.9500 .
C59 C60 1.413(11) .
C61 C62 1.413(12) .
C61 H61A 0.9500 .
C62 C63 1.363(14) .
C62 H62A 0.9500 .
C63 C64 1.410(13) .
C63 H63A 0.9500 .
C64 C72 1.398(11) .
C64 C65 1.417(13) .
C65 C66 1.356(16) .
C65 H65A 0.9500 .
C66 C67 1.440(14) .
C66 H66A 0.9500 .
C67 C71 1.400(11) .
C67 C68 1.415(15) .
C68 C69 1.351(17) .
C68 H68A 0.9500 .
C69 C70 1.398(14) .
C69 H69A 0.9500 .
C70 H70A 0.9500 .
C71 C72 1.445(12) .
C73 C74 1.456(17) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C75 C76 1.50(2) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C77 C78 1.3900 .
C77 C82 1.3900 .
C77 C83 1.50(3) .
C78 C79 1.3900 .
C78 H78A 0.9500 .
C79 C80 1.3900 .
C79 H79A 0.9500 .
C80 C81 1.3900 .
C80 H80A 0.9500 .
C81 C82 1.3900 .
C81 H81A 0.9500 .
C82 H82A 0.9500 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C77A C78A 1.38(2) .
C77A C82A 1.39(2) .
C77A C83A 1.52(3) .
C78A C79A 1.32(2) .
C78A H78B 0.9500 .
C79A C80A 1.38(2) .
C79A H79B 0.9500 .
C80A C81A 1.38(2) .
C80A H80B 0.9500 .
C81A C82A 1.43(2) .
C81A H81B 0.9500 .
C82A H82B 0.9500 .
C83A H83D 0.9800 .
C83A H83E 0.9800 .
C83A H83F 0.9800 .
