#------------------------------------------------------------------------------
#$Date: 2019-07-03 13:24:39 +0300 (Wed, 03 Jul 2019) $
#$Revision: 216710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548199.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_1548199
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           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                   25.58020(10)
_cell_length_b                   25.58020(10)
_cell_length_c                   12.57090(10)
_cell_measurement_reflns_used    33925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.8649
_cell_measurement_theta_min      2.8653
_cell_volume                     8225.73(8)
_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 0.965
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            68861
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.996
_diffrn_reflns_theta_min         2.871
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       needle
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 7351 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         20142
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0594P)²+4.5540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                17755
_reflns_number_total             20142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CIF4.cif
_cod_data_source_block           lambda-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        8225.73(9)
_cod_database_code               1548199
_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   0.808
_shelx_estimated_absorpt_t_max   0.897
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
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 0.72777(2) 0.57186(2) 0.13988(3) 0.02628(8) Uani 1 1 d . . . . .
Ru2 Ru 0.22328(2) 0.09514(2) 0.15839(3) 0.02764(9) Uani 1 1 d . . . . .
P1 P 0.65329(8) 0.80565(7) 0.03216(16) 0.0602(4) Uani 1 1 d . . . . .
P2 P 0.56967(6) 0.64123(7) 0.51337(17) 0.0587(5) Uani 1 1 d . . . . .
P3 P 0.86803(6) 0.67804(7) 0.52674(13) 0.0484(3) Uani 1 1 d . . . . .
P4 P 0.05493(6) 0.14967(6) 0.52583(15) 0.0491(4) Uani 1 1 d . . . . .
F1 F 0.7114(2) 0.8219(3) 0.0092(6) 0.122(2) Uani 1 1 d . . . . .
F2 F 0.6665(3) 0.7820(3) 0.1437(5) 0.147(3) Uani 1 1 d . . . . .
F3 F 0.59430(19) 0.7876(2) 0.0451(5) 0.0989(17) Uani 1 1 d . . . . .
F4 F 0.6404(3) 0.8268(3) -0.0814(5) 0.122(2) Uani 1 1 d . . . . .
F5 F 0.6384(4) 0.8597(2) 0.0761(7) 0.156(3) Uani 1 1 d . . . . .
F6 F 0.6660(2) 0.74983(19) -0.0180(5) 0.0946(15) Uani 1 1 d . . . . .
F7 F 0.5638(2) 0.69503(19) 0.5749(5) 0.0931(16) Uani 1 1 d . . . . .
F8 F 0.6139(2) 0.6271(3) 0.6022(5) 0.117(2) Uani 1 1 d . . . . .
F9 F 0.61588(17) 0.6648(2) 0.4447(4) 0.0861(14) Uani 1 1 d . . . . .
F10 F 0.5784(3) 0.5887(3) 0.4574(9) 0.190(5) Uani 1 1 d . . . . .
F11 F 0.5292(2) 0.6609(4) 0.4330(5) 0.163(4) Uani 1 1 d . . . . .
F12 F 0.5251(2) 0.6196(2) 0.5883(7) 0.132(3) Uani 1 1 d . . . . .
F13 F 0.8817(3) 0.7039(2) 0.6373(5) 0.136(3) Uani 1 1 d . . . . .
F14 F 0.9241(2) 0.6915(3) 0.4905(7) 0.132(3) Uani 1 1 d . . . . .
F15 F 0.8862(3) 0.6248(2) 0.5735(5) 0.131(3) Uani 1 1 d . . . . .
F16 F 0.8523(3) 0.6498(2) 0.4227(4) 0.123(2) Uani 1 1 d . . . . .
F17 F 0.8105(2) 0.6673(3) 0.5609(7) 0.148(3) Uani 1 1 d . . . . .
F18 F 0.8505(2) 0.7327(2) 0.4757(5) 0.1054(19) Uani 1 1 d . . . . .
F19 F 0.1011(2) 0.1764(2) 0.4655(5) 0.108(2) Uani 1 1 d . . . . .
F20 F 0.0674(2) 0.1003(2) 0.4620(7) 0.132(3) Uani 1 1 d . . . . .
F21 F 0.0978(3) 0.1347(4) 0.6120(5) 0.173(4) Uani 1 1 d . . . . .
F22 F 0.0107(2) 0.1247(2) 0.5933(6) 0.132(3) Uani 1 1 d . . . . .
F23 F 0.0451(2) 0.1998(3) 0.5968(6) 0.129(3) Uani 1 1 d . . . . .
F24 F 0.0154(3) 0.1704(4) 0.4461(5) 0.156(4) Uani 1 1 d . . . . .
N1 N 0.79723(14) 0.53105(14) 0.1413(4) 0.0308(8) Uani 1 1 d . . . . .
N2 N 0.73698(16) 0.56162(16) 0.3014(3) 0.0290(8) Uani 1 1 d . . . . .
N3 N 0.68118(15) 0.50584(15) 0.1292(3) 0.0301(8) Uani 1 1 d . . . . .
N4 N 0.65510(15) 0.60628(15) 0.1489(4) 0.0318(8) Uani 1 1 d . . . . .
N5 N 0.72984(16) 0.58703(17) -0.0212(3) 0.0309(9) Uani 1 1 d . . . . .
N6 N 0.77011(14) 0.64068(14) 0.1400(3) 0.0303(8) Uani 1 1 d . . . . .
N7 N 0.29805(15) 0.06470(15) 0.1683(3) 0.0324(8) Uani 1 1 d . . . . .
N8 N 0.22869(15) 0.08271(17) 0.3205(3) 0.0289(9) Uani 1 1 d . . . . .
N9 N 0.18521(14) 0.02450(14) 0.1457(3) 0.0291(8) Uani 1 1 d . . . . .
N10 N 0.14672(15) 0.12013(16) 0.1622(3) 0.0332(8) Uani 1 1 d . . . . .
N11 N 0.22278(15) 0.11030(17) -0.0021(3) 0.0311(9) Uani 1 1 d . . . . .
N12 N 0.25744(16) 0.16781(15) 0.1578(4) 0.0357(9) Uani 1 1 d . . . . .
N13 N 0.0270(3) 0.4754(3) 0.3402(7) 0.086(2) Uani 1 1 d . . . . .
N14 N 0.5090(4) 0.8313(4) 0.5317(7) 0.113(3) Uani 1 1 d . . . . .
C1 C 0.8244(2) 0.5125(2) 0.0580(5) 0.0445(13) Uani 1 1 d . . . . .
H1 H 0.8111 0.5175 -0.0118 0.053 Uiso 1 1 calc R U . . .
C2 C 0.8717(2) 0.4863(3) 0.0715(5) 0.0548(16) Uani 1 1 d . . . . .
H2 H 0.8901 0.4733 0.0114 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8918(2) 0.4793(3) 0.1717(6) 0.0575(17) Uani 1 1 d . . . . .
H3 H 0.9242 0.4617 0.1810 0.069 Uiso 1 1 calc R U . . .
C4 C 0.8642(2) 0.4982(2) 0.2610(5) 0.0468(13) Uani 1 1 d . . . . .
C5 C 0.8820(2) 0.4942(3) 0.3688(6) 0.0556(16) Uani 1 1 d . . . . .
H5 H 0.9154 0.4797 0.3834 0.067 Uiso 1 1 calc R U . . .
C6 C 0.8516(2) 0.5110(3) 0.4496(5) 0.0535(15) Uani 1 1 d . . . . .
H6 H 0.8643 0.5082 0.5204 0.064 Uiso 1 1 calc R U . . .
C7 C 0.8011(2) 0.5329(2) 0.4320(4) 0.0410(12) Uani 1 1 d . . . . .
C8 C 0.7664(2) 0.5490(2) 0.5137(4) 0.0441(13) Uani 1 1 d . . . . .
H8 H 0.7759 0.5451 0.5864 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7200(2) 0.5699(2) 0.4872(4) 0.0390(13) Uani 1 1 d . . . . .
H9 H 0.6967 0.5808 0.5417 0.047 Uiso 1 1 calc R U . . .
C10 C 0.70550(18) 0.57579(18) 0.3807(4) 0.0311(10) Uani 1 1 d . . . . .
H10 H 0.6723 0.5903 0.3644 0.037 Uiso 1 1 calc R U . . .
C11 C 0.78415(19) 0.53975(19) 0.3272(4) 0.0319(10) Uani 1 1 d . . . . .
C12 C 0.8165(2) 0.5228(2) 0.2408(4) 0.0361(11) Uani 1 1 d . . . . .
C13 C 0.6948(2) 0.45597(19) 0.1225(4) 0.0399(11) Uani 1 1 d . . . . .
H13 H 0.7309 0.4475 0.1241 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6583(3) 0.4148(2) 0.1131(5) 0.0527(15) Uani 1 1 d . . . . .
H14 H 0.6696 0.3795 0.1101 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6059(3) 0.4270(3) 0.1084(5) 0.0545(16) Uani 1 1 d . . . . .
H15 H 0.5807 0.4001 0.0995 0.065 Uiso 1 1 calc R U . . .
C16 C 0.5899(2) 0.4784(2) 0.1165(4) 0.0439(13) Uani 1 1 d . . . . .
C17 C 0.5362(2) 0.4958(3) 0.1165(5) 0.0587(17) Uani 1 1 d . . . . .
H17 H 0.5092 0.4709 0.1053 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5234(2) 0.5452(3) 0.1316(5) 0.0613(18) Uani 1 1 d . . . . .
H18 H 0.4875 0.5544 0.1351 0.074 Uiso 1 1 calc R U . . .
C19 C 0.56202(19) 0.5852(2) 0.1427(4) 0.0453(12) Uani 1 1 d . . . . .
C20 C 0.5512(3) 0.6390(3) 0.1580(5) 0.0611(18) Uani 1 1 d . . . . .
H20 H 0.5160 0.6506 0.1633 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5904(3) 0.6736(3) 0.1648(5) 0.0575(17) Uani 1 1 d . . . . .
H21 H 0.5828 0.7097 0.1738 0.069 Uiso 1 1 calc R U . . .
C22 C 0.6431(2) 0.6567(2) 0.1589(5) 0.0461(13) Uani 1 1 d . . . . .
H22 H 0.6704 0.6818 0.1621 0.055 Uiso 1 1 calc R U . . .
C23 C 0.61479(17) 0.5712(2) 0.1397(4) 0.0344(10) Uani 1 1 d . . . . .
C24 C 0.62850(18) 0.51768(19) 0.1280(4) 0.0329(10) Uani 1 1 d . . . . .
C25 C 0.70887(19) 0.55995(19) -0.1009(4) 0.0361(10) Uani 1 1 d . . . . .
H25 H 0.6894 0.5293 -0.0852 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7146(3) 0.5754(2) -0.2073(5) 0.0454(13) Uani 1 1 d . . . . .
H26 H 0.6989 0.5552 -0.2622 0.055 Uiso 1 1 calc R U . . .
C27 C 0.7424(3) 0.6189(2) -0.2324(4) 0.0470(14) Uani 1 1 d . . . . .
H27 H 0.7461 0.6294 -0.3045 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7657(2) 0.6482(2) -0.1510(4) 0.0387(11) Uani 1 1 d . . . . .
C29 C 0.7969(3) 0.6944(2) -0.1685(5) 0.0533(15) Uani 1 1 d . . . . .
H29 H 0.8033 0.7059 -0.2392 0.064 Uiso 1 1 calc R U . . .
C30 C 0.8171(3) 0.7214(2) -0.0865(5) 0.0527(15) Uani 1 1 d . . . . .
H30 H 0.8373 0.7518 -0.1004 0.063 Uiso 1 1 calc R U . . .
C31 C 0.8087(2) 0.7054(2) 0.0210(5) 0.0441(13) Uani 1 1 d . . . . .
C32 C 0.8292(2) 0.7317(2) 0.1114(5) 0.0479(14) Uani 1 1 d . . . . .
H32 H 0.8491 0.7628 0.1028 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8203(2) 0.7125(2) 0.2092(5) 0.0468(13) Uani 1 1 d . . . . .
H33 H 0.8342 0.7299 0.2698 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7905(2) 0.6665(2) 0.2222(4) 0.0370(11) Uani 1 1 d . . . . .
H34 H 0.7847 0.6535 0.2920 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7795(2) 0.66003(19) 0.0405(4) 0.0335(10) Uani 1 1 d . . . . .
C36 C 0.7573(2) 0.63149(19) -0.0459(4) 0.0334(10) Uani 1 1 d . . . . .
C37 C 0.3341(2) 0.0601(3) 0.0928(5) 0.0470(13) Uani 1 1 d . . . . .
H37 H 0.3259 0.0709 0.0224 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3840(2) 0.0399(3) 0.1136(5) 0.0534(15) Uani 1 1 d . . . . .
H38 H 0.4089 0.0375 0.0577 0.064 Uiso 1 1 calc R U . . .
C39 C 0.3972(2) 0.0238(2) 0.2123(6) 0.0496(14) Uani 1 1 d . . . . .
H39 H 0.4308 0.0095 0.2255 0.059 Uiso 1 1 calc R U . . .
C40 C 0.36052(19) 0.0285(2) 0.2958(4) 0.0373(11) Uani 1 1 d . . . . .
C41 C 0.3700(2) 0.01344(19) 0.4033(5) 0.0424(12) Uani 1 1 d . . . . .
H41 H 0.4023 -0.0026 0.4215 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3341(2) 0.0215(2) 0.4791(5) 0.0428(12) Uani 1 1 d . . . . .
H42 H 0.3418 0.0114 0.5502 0.051 Uiso 1 1 calc R U . . .
C43 C 0.2848(2) 0.04482(19) 0.4561(4) 0.0344(10) Uani 1 1 d . . . . .
C44 C 0.2454(2) 0.0553(2) 0.5326(4) 0.0430(12) Uani 1 1 d . . . . .
H44 H 0.2501 0.0449 0.6045 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2009(2) 0.0804(2) 0.5024(4) 0.0432(13) Uani 1 1 d . . . . .
H45 H 0.1750 0.0889 0.5538 0.052 Uiso 1 1 calc R U . . .
C46 C 0.19349(18) 0.09368(18) 0.3961(4) 0.0346(10) Uani 1 1 d . . . . .
H46 H 0.1622 0.1112 0.3765 0.041 Uiso 1 1 calc R U . . .
C47 C 0.27408(18) 0.05959(18) 0.3512(4) 0.0289(9) Uani 1 1 d . . . . .
C48 C 0.31192(18) 0.05014(18) 0.2691(4) 0.0315(10) Uani 1 1 d . . . . .
C49 C 0.2051(2) -0.02367(19) 0.1380(4) 0.0408(11) Uani 1 1 d . . . . .
H49 H 0.2420 -0.0279 0.1410 0.049 Uiso 1 1 calc R U . . .
C50 C 0.1734(3) -0.0684(2) 0.1257(5) 0.0499(14) Uani 1 1 d . . . . .
H50 H 0.1891 -0.1019 0.1187 0.060 Uiso 1 1 calc R U . . .
C51 C 0.1203(3) -0.0635(2) 0.1239(5) 0.0542(16) Uani 1 1 d . . . . .
H51 H 0.0988 -0.0935 0.1160 0.065 Uiso 1 1 calc R U . . .
C52 C 0.0978(2) -0.0139(2) 0.1337(4) 0.0449(12) Uani 1 1 d . . . . .
C53 C 0.0427(2) -0.0045(3) 0.1344(5) 0.0573(16) Uani 1 1 d . . . . .
H53 H 0.0193 -0.0331 0.1263 0.069 Uiso 1 1 calc R U . . .
C54 C 0.0235(2) 0.0439(3) 0.1461(5) 0.0624(18) Uani 1 1 d . . . . .
H54 H -0.0133 0.0488 0.1473 0.075 Uiso 1 1 calc R U . . .
C55 C 0.05701(19) 0.0887(2) 0.1569(4) 0.0455(13) Uani 1 1 d . . . . .
C56 C 0.0397(2) 0.1406(3) 0.1677(5) 0.0598(18) Uani 1 1 d . . . . .
H56 H 0.0034 0.1481 0.1708 0.072 Uiso 1 1 calc R U . . .
C57 C 0.0748(3) 0.1793(3) 0.1736(6) 0.0638(19) Uani 1 1 d . . . . .
H57 H 0.0631 0.2144 0.1807 0.077 Uiso 1 1 calc R U . . .
C58 C 0.1282(2) 0.1687(2) 0.1694(5) 0.0473(13) Uani 1 1 d . . . . .
H58 H 0.1522 0.1970 0.1717 0.057 Uiso 1 1 calc R U . . .
C59 C 0.11141(18) 0.08029(19) 0.1537(4) 0.0343(10) Uani 1 1 d . . . . .
C60 C 0.13149(17) 0.02892(18) 0.1452(4) 0.0333(9) Uani 1 1 d . . . . .
C61 C 0.2036(2) 0.0812(2) -0.0819(4) 0.0382(11) Uani 1 1 d . . . . .
H61 H 0.1896 0.0476 -0.0663 0.046 Uiso 1 1 calc R U . . .
C62 C 0.2034(3) 0.0987(2) -0.1876(5) 0.0473(14) Uani 1 1 d . . . . .
H62 H 0.1882 0.0776 -0.2415 0.057 Uiso 1 1 calc R U . . .
C63 C 0.2249(2) 0.1456(2) -0.2138(5) 0.0478(13) Uani 1 1 d . . . . .
H63 H 0.2256 0.1569 -0.2858 0.057 Uiso 1 1 calc R U . . .
C64 C 0.2464(2) 0.1774(2) -0.1325(4) 0.0422(12) Uani 1 1 d . . . . .
C65 C 0.2700(2) 0.2272(3) -0.1508(5) 0.0546(16) Uani 1 1 d . . . . .
H65 H 0.2724 0.2403 -0.2214 0.065 Uiso 1 1 calc R U . . .
C66 C 0.2889(2) 0.2557(2) -0.0696(5) 0.0526(15) Uani 1 1 d . . . . .
H66 H 0.3045 0.2887 -0.0841 0.063 Uiso 1 1 calc R U . . .
C67 C 0.2862(2) 0.2375(2) 0.0388(5) 0.0421(12) Uani 1 1 d . . . . .
C68 C 0.3068(3) 0.2641(2) 0.1268(6) 0.0578(17) Uani 1 1 d . . . . .
H68 H 0.3238 0.2968 0.1178 0.069 Uiso 1 1 calc R U . . .
C69 C 0.3022(3) 0.2428(3) 0.2240(6) 0.0595(17) Uani 1 1 d . . . . .
H69 H 0.3160 0.2609 0.2837 0.071 Uiso 1 1 calc R U . . .
C70 C 0.2773(2) 0.1944(2) 0.2392(5) 0.0471(14) Uani 1 1 d . . . . .
H70 H 0.2745 0.1804 0.3090 0.056 Uiso 1 1 calc R U . . .
C71 C 0.26272(19) 0.1887(2) 0.0593(4) 0.0352(11) Uani 1 1 d . . . . .
C72 C 0.24305(19) 0.15882(19) -0.0282(4) 0.0338(10) Uani 1 1 d . . . . .
C73 C 0.0570(3) 0.4440(3) 0.3439(6) 0.0605(17) Uani 1 1 d . . . . .
C74 C 0.0968(3) 0.4033(3) 0.3477(7) 0.076(2) Uani 1 1 d . . . . .
H74A H 0.0853 0.3733 0.3051 0.114 Uiso 1 1 calc R U . . .
H74B H 0.1020 0.3922 0.4216 0.114 Uiso 1 1 calc R U . . .
H74C H 0.1297 0.4169 0.3191 0.114 Uiso 1 1 calc R U . . .
C75 C 0.5425(4) 0.8184(4) 0.4869(9) 0.088(3) Uani 1 1 d . . . . .
C76 C 0.5866(4) 0.8002(5) 0.4169(12) 0.141(6) Uani 1 1 d . . . . .
H76A H 0.5723 0.7856 0.3510 0.212 Uiso 1 1 calc R U . . .
H76B H 0.6068 0.7733 0.4542 0.212 Uiso 1 1 calc R U . . .
H76C H 0.6094 0.8299 0.3999 0.212 Uiso 1 1 calc R U . . .
C77 C 0.9814(6) 0.4155(4) 0.5904(14) 0.073(9) Uani 0.377(15) 1 d DG U P A 1
C78 C 1.0257(5) 0.3881(6) 0.6213(17) 0.076(10) Uani 0.377(15) 1 d DG U P A 1
H78 H 1.0539 0.4060 0.6546 0.091 Uiso 0.377(15) 1 calc R U P A 1
C79 C 1.0289(4) 0.3346(6) 0.6036(15) 0.081(8) Uani 0.377(15) 1 d G U P A 1
H79 H 1.0592 0.3158 0.6248 0.097 Uiso 0.377(15) 1 calc R U P A 1
C80 C 0.9877(4) 0.3084(4) 0.5550(12) 0.048(5) Uani 0.377(15) 1 d G U P A 1
H80 H 0.9898 0.2718 0.5429 0.058 Uiso 0.377(15) 1 calc R U P A 1
C81 C 0.9433(4) 0.3358(4) 0.5241(12) 0.058(8) Uani 0.377(15) 1 d G U P A 1
H81 H 0.9151 0.3180 0.4909 0.069 Uiso 0.377(15) 1 calc R U P A 1
C82 C 0.9401(5) 0.3894(4) 0.5418(12) 0.060(7) Uani 0.377(15) 1 d DG U P A 1
H82 H 0.9098 0.4081 0.5207 0.072 Uiso 0.377(15) 1 calc R U P A 1
C83 C 0.9767(9) 0.4733(5) 0.6025(18) 0.083(8) Uani 0.377(15) 1 d D U P A 1
H83A H 0.9495 0.4864 0.5545 0.125 Uiso 0.377(15) 1 calc R U P A 1
H83B H 1.0102 0.4898 0.5847 0.125 Uiso 0.377(15) 1 calc R U P A 1
H83C H 0.9674 0.4818 0.6761 0.125 Uiso 0.377(15) 1 calc R U P A 1
C77A C 0.6273(5) 1.0255(5) 0.3693(14) 0.109(8) Uani 0.623(15) 1 d DG U P A 2
C78A C 0.6692(5) 0.9990(7) 0.3243(14) 0.161(15) Uani 0.623(15) 1 d DG U P A 2
H78A H 0.7029 1.0147 0.3231 0.194 Uiso 0.623(15) 1 calc R U P A 2
C79A C 0.6620(7) 0.9495(7) 0.2810(14) 0.162(17) Uani 0.623(15) 1 d G U P A 2
H79A H 0.6906 0.9314 0.2503 0.195 Uiso 0.623(15) 1 calc R U P A 2
C80A C 0.6127(8) 0.9266(5) 0.2828(15) 0.138(11) Uani 0.623(15) 1 d G U P A 2
H80A H 0.6078 0.8928 0.2532 0.165 Uiso 0.623(15) 1 calc R U P A 2
C81A C 0.5708(6) 0.9531(5) 0.3277(12) 0.105(7) Uani 0.623(15) 1 d G U P A 2
H81A H 0.5371 0.9374 0.3289 0.126 Uiso 0.623(15) 1 calc R U P A 2
C82A C 0.5780(5) 1.0026(5) 0.3710(11) 0.078(5) Uani 0.623(15) 1 d DG U P A 2
H82A H 0.5493 1.0207 0.4017 0.093 Uiso 0.623(15) 1 calc R U P A 2
C83A C 0.6350(9) 1.0750(6) 0.4275(17) 0.183(14) Uani 0.623(15) 1 d D U P A 2
H83D H 0.6204 1.1040 0.3859 0.275 Uiso 0.623(15) 1 calc R U P A 2
H83E H 0.6725 1.0809 0.4387 0.275 Uiso 0.623(15) 1 calc R U P A 2
H83F H 0.6173 1.0731 0.4964 0.275 Uiso 0.623(15) 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 N2 95.93(17) . .
N4 Ru1 N1 173.74(16) . .
N2 Ru1 N1 80.12(18) . .
N4 Ru1 N5 89.81(17) . .
N2 Ru1 N5 171.24(15) . .
N1 Ru1 N5 94.69(17) . .
N4 Ru1 N6 96.24(15) . .
N2 Ru1 N6 92.74(16) . .
N1 Ru1 N6 88.83(15) . .
N5 Ru1 N6 80.03(17) . .
N4 Ru1 N3 80.38(15) . .
N2 Ru1 N3 91.50(16) . .
N1 Ru1 N3 94.80(15) . .
N5 Ru1 N3 95.99(16) . .
N6 Ru1 N3 174.84(17) . .
N11 Ru2 N12 80.09(18) . .
N11 Ru2 N9 94.97(16) . .
N12 Ru2 N9 174.37(18) . .
N11 Ru2 N10 87.59(16) . .
N12 Ru2 N10 97.10(16) . .
N9 Ru2 N10 79.89(15) . .
N11 Ru2 N8 175.98(15) . .
N12 Ru2 N8 96.57(18) . .
N9 Ru2 N8 88.47(16) . .
N10 Ru2 N8 95.09(16) . .
N11 Ru2 N7 97.84(16) . .
N12 Ru2 N7 86.99(16) . .
N9 Ru2 N7 96.41(15) . .
N10 Ru2 N7 173.71(17) . .
N8 Ru2 N7 79.66(17) . .
F5 P1 F4 88.0(4) . .
F5 P1 F2 94.6(5) . .
F4 P1 F2 177.4(4) . .
F5 P1 F1 93.6(4) . .
F4 P1 F1 86.5(4) . .
F2 P1 F1 93.6(4) . .
F5 P1 F3 89.5(4) . .
F4 P1 F3 89.7(4) . .
F2 P1 F3 90.1(4) . .
F1 P1 F3 175.1(4) . .
F5 P1 F6 176.7(5) . .
F4 P1 F6 89.5(3) . .
F2 P1 F6 87.9(4) . .
F1 P1 F6 88.4(4) . .
F3 P1 F6 88.4(3) . .
F11 P2 F10 94.8(5) . .
F11 P2 F12 91.2(4) . .
F10 P2 F12 94.1(4) . .
F11 P2 F9 91.2(4) . .
F10 P2 F9 88.6(3) . .
F12 P2 F9 176.3(4) . .
F11 P2 F7 88.4(4) . .
F10 P2 F7 176.7(5) . .
F12 P2 F7 86.8(3) . .
F9 P2 F7 90.4(3) . .
F11 P2 F8 173.6(5) . .
F10 P2 F8 91.1(5) . .
F12 P2 F8 90.8(4) . .
F9 P2 F8 86.5(3) . .
F7 P2 F8 85.7(3) . .
F14 P3 F16 95.5(5) . .
F14 P3 F15 91.6(4) . .
F16 P3 F15 89.3(3) . .
F14 P3 F17 177.0(4) . .
F16 P3 F17 84.5(4) . .
F15 P3 F17 91.4(4) . .
F14 P3 F13 87.7(4) . .
F16 P3 F13 175.9(4) . .
F15 P3 F13 88.1(4) . .
F17 P3 F13 92.3(5) . .
F14 P3 F18 87.0(3) . .
F16 P3 F18 89.8(3) . .
F15 P3 F18 178.3(4) . .
F17 P3 F18 90.0(4) . .
F13 P3 F18 92.9(3) . .
F24 P4 F20 94.6(5) . .
F24 P4 F22 91.1(4) . .
F20 P4 F22 95.7(4) . .
F24 P4 F19 91.7(4) . .
F20 P4 F19 87.1(3) . .
F22 P4 F19 175.9(4) . .
F24 P4 F23 89.1(4) . .
F20 P4 F23 176.3(4) . .
F22 P4 F23 84.8(4) . .
F19 P4 F23 92.2(3) . .
F24 P4 F21 173.5(6) . .
F20 P4 F21 90.9(4) . .
F22 P4 F21 91.8(5) . .
F19 P4 F21 85.1(4) . .
F23 P4 F21 85.4(4) . .
C1 N1 C12 118.3(4) . .
C1 N1 Ru1 128.2(4) . .
C12 N1 Ru1 113.5(3) . .
C10 N2 C11 117.8(4) . .
C10 N2 Ru1 129.3(3) . .
C11 N2 Ru1 112.7(3) . .
C13 N3 C24 117.8(4) . .
C13 N3 Ru1 129.7(3) . .
C24 N3 Ru1 112.5(3) . .
C22 N4 C23 117.9(4) . .
C22 N4 Ru1 128.9(4) . .
C23 N4 Ru1 113.2(3) . .
C25 N5 C36 117.9(4) . .
C25 N5 Ru1 129.1(4) . .
C36 N5 Ru1 113.0(3) . .
C34 N6 C35 117.5(4) . .
C34 N6 Ru1 128.9(4) . .
C35 N6 Ru1 113.6(3) . .
C37 N7 C48 117.3(4) . .
C37 N7 Ru2 129.2(4) . .
C48 N7 Ru2 113.5(3) . .
C46 N8 C47 117.6(4) . .
C46 N8 Ru2 128.5(4) . .
C47 N8 Ru2 113.8(3) . .
C49 N9 C60 117.0(4) . .
C49 N9 Ru2 129.4(3) . .
C60 N9 Ru2 113.6(3) . .
C58 N10 C59 117.8(4) . .
C58 N10 Ru2 128.9(4) . .
C59 N10 Ru2 113.3(3) . .
C61 N11 C72 117.2(4) . .
C61 N11 Ru2 129.2(4) . .
C72 N11 Ru2 113.6(3) . .
C70 N12 C71 117.6(4) . .
C70 N12 Ru2 128.5(4) . .
C71 N12 Ru2 113.7(3) . .
N1 C1 C2 121.6(6) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C3 C2 C1 120.0(6) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.8(5) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C12 C4 C3 116.6(6) . .
C12 C4 C5 118.8(5) . .
C3 C4 C5 124.6(5) . .
C6 C5 C4 120.4(5) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 122.0(6) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C11 C7 C8 116.9(5) . .
C11 C7 C6 118.4(5) . .
C8 C7 C6 124.6(5) . .
C9 C8 C7 119.2(5) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 121.0(5) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
N2 C10 C9 121.9(5) . .
N2 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
N2 C11 C7 123.2(5) . .
N2 C11 C12 116.9(4) . .
C7 C11 C12 119.9(5) . .
N1 C12 C4 123.6(5) . .
N1 C12 C11 116.2(4) . .
C4 C12 C11 120.2(5) . .
N3 C13 C14 123.4(5) . .
N3 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C15 C14 C13 118.5(6) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 C16 120.1(5) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C24 118.4(5) . .
C15 C16 C17 125.1(6) . .
C24 C16 C17 116.4(6) . .
C18 C17 C16 122.1(6) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C17 C18 C19 122.0(5) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C23 C19 C20 116.2(5) . .
C23 C19 C18 118.8(6) . .
C20 C19 C18 125.1(5) . .
C21 C20 C19 120.3(5) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 120.4(6) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
N4 C22 C21 121.4(6) . .
N4 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
N4 C23 C19 123.8(5) . .
N4 C23 C24 117.0(4) . .
C19 C23 C24 119.2(5) . .
N3 C24 C16 121.8(5) . .
N3 C24 C23 116.8(4) . .
C16 C24 C23 121.4(5) . .
N5 C25 C26 122.0(5) . .
N5 C25 H25 119.0 . .
C26 C25 H25 119.0 . .
C27 C26 C25 120.5(5) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 119.4(5) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C36 117.4(5) . .
C27 C28 C29 124.1(5) . .
C36 C28 C29 118.4(5) . .
C30 C29 C28 121.1(5) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 121.4(5) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C35 C31 C32 116.6(5) . .
C35 C31 C30 118.9(5) . .
C32 C31 C30 124.5(5) . .
C33 C32 C31 119.8(5) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 120.1(5) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
N6 C34 C33 122.3(5) . .
N6 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
N6 C35 C31 123.6(5) . .
N6 C35 C36 116.2(4) . .
C31 C35 C36 120.2(5) . .
N5 C36 C28 122.8(5) . .
N5 C36 C35 117.1(4) . .
C28 C36 C35 120.0(4) . .
N7 C37 C38 122.0(5) . .
N7 C37 H37 119.0 . .
C38 C37 H37 119.0 . .
C39 C38 C37 120.7(5) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C38 C39 C40 119.5(5) . .
C38 C39 H39 120.2 . .
C40 C39 H39 120.2 . .
C48 C40 C39 116.3(5) . .
C48 C40 C41 118.9(5) . .
C39 C40 C41 124.7(5) . .
C42 C41 C40 121.2(5) . .
C42 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C41 C42 C43 121.8(5) . .
C41 C42 H42 119.1 . .
C43 C42 H42 119.1 . .
C47 C43 C44 116.7(5) . .
C47 C43 C42 118.6(5) . .
C44 C43 C42 124.7(5) . .
C45 C44 C43 119.6(5) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
C44 C45 C46 119.8(5) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
N8 C46 C45 122.6(5) . .
N8 C46 H46 118.7 . .
C45 C46 H46 118.7 . .
N8 C47 C43 123.6(4) . .
N8 C47 C48 116.4(4) . .
C43 C47 C48 120.0(4) . .
N7 C48 C40 124.0(5) . .
N7 C48 C47 116.4(4) . .
C40 C48 C47 119.5(5) . .
N9 C49 C50 122.5(5) . .
N9 C49 H49 118.7 . .
C50 C49 H49 118.7 . .
C51 C50 C49 119.9(5) . .
C51 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C50 C51 C52 119.5(5) . .
C50 C51 H51 120.2 . .
C52 C51 H51 120.2 . .
C51 C52 C60 117.7(5) . .
C51 C52 C53 124.0(5) . .
C60 C52 C53 118.2(6) . .
C54 C53 C52 121.2(5) . .
C54 C53 H53 119.4 . .
C52 C53 H53 119.4 . .
C53 C54 C55 121.8(5) . .
C53 C54 H54 119.1 . .
C55 C54 H54 119.1 . .
C56 C55 C59 117.2(5) . .
C56 C55 C54 125.0(5) . .
C59 C55 C54 117.8(6) . .
C57 C56 C55 119.6(5) . .
C57 C56 H56 120.2 . .
C55 C56 H56 120.2 . .
C56 C57 C58 120.7(6) . .
C56 C57 H57 119.6 . .
C58 C57 H57 119.6 . .
N10 C58 C57 122.2(6) . .
N10 C58 H58 118.9 . .
C57 C58 H58 118.9 . .
N10 C59 C55 122.5(5) . .
N10 C59 C60 117.3(4) . .
C55 C59 C60 120.1(5) . .
N9 C60 C52 123.3(5) . .
N9 C60 C59 115.9(4) . .
C52 C60 C59 120.7(4) . .
N11 C61 C62 122.1(5) . .
N11 C61 H61 118.9 . .
C62 C61 H61 118.9 . .
C63 C62 C61 120.7(6) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C62 C63 C64 119.2(5) . .
C62 C63 H63 120.4 . .
C64 C63 H63 120.4 . .
C72 C64 C63 117.3(5) . .
C72 C64 C65 118.7(5) . .
C63 C64 C65 124.0(5) . .
C66 C65 C64 120.9(6) . .
C66 C65 H65 119.5 . .
C64 C65 H65 119.5 . .
C65 C66 C67 121.6(5) . .
C65 C66 H66 119.2 . .
C67 C66 H66 119.2 . .
C68 C67 C71 116.5(5) . .
C68 C67 C66 124.8(5) . .
C71 C67 C66 118.6(5) . .
C69 C68 C67 119.2(5) . .
C69 C68 H68 120.4 . .
C67 C68 H68 120.4 . .
C68 C69 C70 121.4(6) . .
C68 C69 H69 119.3 . .
C70 C69 H69 119.3 . .
N12 C70 C69 121.3(6) . .
N12 C70 H70 119.4 . .
C69 C70 H70 119.4 . .
N12 C71 C67 123.9(5) . .
N12 C71 C72 117.2(4) . .
C67 C71 C72 118.9(5) . .
N11 C72 C64 123.3(5) . .
N11 C72 C71 115.4(4) . .
C64 C72 C71 121.2(5) . .
N13 C73 C74 179.2(10) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N14 C75 C76 175.6(13) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C78 C77 C82 120.0 . .
C78 C77 C83 122.5(7) . .
C82 C77 C83 117.4(7) . .
C77 C78 C79 120.0 . .
C77 C78 H78 120.0 . .
C79 C78 H78 120.0 . .
C80 C79 C78 120.0 . .
C80 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
C79 C80 C81 120.0 . .
C79 C80 H80 120.0 . .
C81 C80 H80 120.0 . .
C82 C81 C80 120.0 . .
C82 C81 H81 120.0 . .
C80 C81 H81 120.0 . .
C81 C82 C77 120.0 . .
C81 C82 H82 120.0 . .
C77 C82 H82 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 120.0 . .
C78A C77A C83A 121.1(7) . .
C82A C77A C83A 118.5(7) . .
C77A C78A C79A 120.0 . .
C77A C78A H78A 120.0 . .
C79A C78A H78A 120.0 . .
C80A C79A C78A 120.0 . .
C80A C79A H79A 120.0 . .
C78A C79A H79A 120.0 . .
C79A C80A C81A 120.0 . .
C79A C80A H80A 120.0 . .
C81A C80A H80A 120.0 . .
C82A C81A C80A 120.0 . .
C82A C81A H81A 120.0 . .
C80A C81A H81A 120.0 . .
C81A C82A C77A 120.0 . .
C81A C82A H82A 120.0 . .
C77A C82A H82A 120.0 . .
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 2.060(4) .
Ru1 N2 2.061(4) .
Ru1 N1 2.061(4) .
Ru1 N5 2.063(4) .
Ru1 N6 2.067(4) .
Ru1 N3 2.071(4) .
Ru2 N11 2.054(4) .
Ru2 N12 2.054(4) .
Ru2 N9 2.059(4) .
Ru2 N10 2.061(4) .
Ru2 N8 2.067(4) .
Ru2 N7 2.069(4) .
P1 F5 1.537(6) .
P1 F4 1.561(6) .
P1 F2 1.565(6) .
P1 F1 1.570(6) .
P1 F3 1.586(5) .
P1 F6 1.594(5) .
P2 F11 1.532(7) .
P2 F10 1.533(5) .
P2 F12 1.578(5) .
P2 F9 1.582(4) .
P2 F7 1.586(5) .
P2 F8 1.630(7) .
P3 F14 1.543(5) .
P3 F16 1.548(5) .
P3 F15 1.554(5) .
P3 F17 1.557(6) .
P3 F13 1.579(6) .
P3 F18 1.603(5) .
P4 F24 1.518(6) .
P4 F20 1.529(5) .
P4 F22 1.552(5) .
P4 F19 1.562(5) .
P4 F23 1.583(5) .
P4 F21 1.589(7) .
N1 C1 1.344(7) .
N1 C12 1.360(7) .
N2 C10 1.332(6) .
N2 C11 1.369(6) .
N3 C13 1.325(6) .
N3 C24 1.381(6) .
N4 C22 1.331(6) .
N4 C23 1.371(6) .
N5 C25 1.330(7) .
N5 C36 1.373(7) .
N6 C34 1.333(6) .
N6 C35 1.366(7) .
N7 C37 1.330(7) .
N7 C48 1.367(7) .
N8 C46 1.340(6) .
N8 C47 1.359(6) .
N9 C49 1.336(6) .
N9 C60 1.379(6) .
N10 C58 1.333(6) .
N10 C59 1.366(6) .
N11 C61 1.343(7) .
N11 C72 1.384(6) .
N12 C70 1.330(7) .
N12 C71 1.355(7) .
N13 C73 1.113(10) .
N14 C75 1.077(12) .
C1 C2 1.394(8) .
C1 H1 0.9500 .
C2 C3 1.372(10) .
C2 H2 0.9500 .
C3 C4 1.412(9) .
C3 H3 0.9500 .
C4 C12 1.397(7) .
C4 C5 1.433(9) .
C5 C6 1.349(9) .
C5 H5 0.9500 .
C6 C7 1.426(8) .
C6 H6 0.9500 .
C7 C11 1.398(7) .
C7 C8 1.418(8) .
C8 C9 1.345(8) .
C8 H8 0.9500 .
C9 C10 1.397(8) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.432(7) .
C13 C14 1.413(8) .
C13 H13 0.9500 .
C14 C15 1.378(10) .
C14 H14 0.9500 .
C15 C16 1.381(9) .
C15 H15 0.9500 .
C16 C24 1.416(7) .
C16 C17 1.443(9) .
C17 C18 1.318(10) .
C17 H17 0.9500 .
C18 C19 1.429(9) .
C18 H18 0.9500 .
C19 C23 1.397(6) .
C19 C20 1.417(9) .
C20 C21 1.339(10) .
C20 H20 0.9500 .
C21 C22 1.417(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.422(7) .
C25 C26 1.402(8) .
C25 H25 0.9500 .
C26 C27 1.358(9) .
C26 H26 0.9500 .
C27 C28 1.401(8) .
C27 H27 0.9500 .
C28 C36 1.405(7) .
C28 C29 1.443(8) .
C29 C30 1.345(9) .
C29 H29 0.9500 .
C30 C31 1.428(8) .
C30 H30 0.9500 .
C31 C35 1.402(7) .
C31 C32 1.422(8) .
C32 C33 1.343(9) .
C32 H32 0.9500 .
C33 C34 1.412(7) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.426(7) .
C37 C38 1.402(8) .
C37 H37 0.9500 .
C38 C39 1.349(9) .
C38 H38 0.9500 .
C39 C40 1.412(8) .
C39 H39 0.9500 .
C40 C48 1.402(7) .
C40 C41 1.426(8) .
C41 C42 1.338(8) .
C41 H41 0.9500 .
C42 C43 1.425(7) .
C42 H42 0.9500 .
C43 C47 1.399(7) .
C43 C44 1.418(8) .
C44 C45 1.362(8) .
C44 H44 0.9500 .
C45 C46 1.392(8) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.435(7) .
C49 C50 1.411(8) .
C49 H49 0.9500 .
C50 C51 1.365(9) .
C50 H50 0.9500 .
C51 C52 1.397(9) .
C51 H51 0.9500 .
C52 C60 1.402(7) .
C52 C53 1.431(9) .
C53 C54 1.341(10) .
C53 H53 0.9500 .
C54 C55 1.437(9) .
C54 H54 0.9500 .
C55 C56 1.407(9) .
C55 C59 1.408(6) .
C56 C57 1.339(10) .
C56 H56 0.9500 .
C57 C58 1.395(9) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.415(7) .
C61 C62 1.403(8) .
C61 H61 0.9500 .
C62 C63 1.360(9) .
C62 H62 0.9500 .
C63 C64 1.417(8) .
C63 H63 0.9500 .
C64 C72 1.398(7) .
C64 C65 1.428(8) .
C65 C66 1.345(10) .
C65 H65 0.9500 .
C66 C67 1.443(9) .
C66 H66 0.9500 .
C67 C68 1.401(9) .
C67 C71 1.410(7) .
C68 C69 1.342(10) .
C68 H68 0.9500 .
C69 C70 1.406(8) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.429(8) .
C73 C74 1.455(11) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.505(15) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C78 1.3900 .
C77 C82 1.3900 .
C77 C83 1.491(10) .
C78 C79 1.3900 .
C78 H78 0.9500 .
C79 C80 1.3900 .
C79 H79 0.9500 .
C80 C81 1.3900 .
C80 H80 0.9500 .
C81 C82 1.3900 .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C77A C78A 1.3900 .
C77A C82A 1.3900 .
C77A C83A 1.475(10) .
C78A C79A 1.3900 .
C78A H78A 0.9500 .
C79A C80A 1.3900 .
C79A H79A 0.9500 .
C80A C81A 1.3900 .
C80A H80A 0.9500 .
C81A C82A 1.3900 .
C81A H81A 0.9500 .
C82A H82A 0.9500 .
C83A H83D 0.9800 .
C83A H83E 0.9800 .
C83A H83F 0.9800 .
