#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103293.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_7103293
loop_
_publ_author_name
'Cuesta, Luciano'
'Tomat, Elisa'
'Lynch, Vincent M'
'Sessler, Jonathan L'
_publ_section_title
;
 Binuclear organometallic ruthenium complexes of a Schiff base expanded
 porphyrin.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3744
_journal_page_last               3746
_journal_paper_doi               10.1039/b807126h
_journal_year                    2008
_chemical_formula_moiety
;
C38 H36 N8, 2 C32 H12 F24 B 1-, 2 Ru 2+, 2 Cl 1-, 1.5 C H2 Cl2,
2.5 C6 H6
;
_chemical_formula_sum            'C118.5 H78 B2 Cl5 F48 N8 Ru2'
_chemical_formula_weight         2926.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.5700(10)
_cell_angle_beta                 92.6880(10)
_cell_angle_gamma                105.1710(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1378(10)
_cell_length_b                   15.2769(10)
_cell_length_c                   32.233(3)
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     6167.0(8)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36580
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1902
_refine_ls_number_reflns         27059
_refine_ls_number_restraints     3018
_refine_ls_restrained_S_all      1.404
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+8.7167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                20093
_reflns_number_total             27059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807126h.txt
_cod_data_source_block           lc26b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C118.50 H78 B2 Cl5 F48 N8 Ru2'
_cod_database_code               7103293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.23953(3) 0.55225(2) 0.685182(10) 0.02801(9) Uani 1 1 d U . .
Ru2 Ru 0.60243(3) 0.52347(2) 0.847275(10) 0.02291(9) Uani 1 1 d U . .
Cl1 Cl 0.17779(9) 0.50097(7) 0.74911(3) 0.0325(2) Uani 1 1 d U . .
Cl2 Cl 0.45696(8) 0.52458(7) 0.80058(3) 0.0308(2) Uani 1 1 d U . .
N1 N 0.2325(3) 0.7144(2) 0.77634(11) 0.0288(8) Uani 1 1 d U . .
H1N H 0.2506 0.6627 0.7715 0.035 Uiso 1 1 calc R . .
N2 N 0.1263(3) 0.6276(2) 0.68527(11) 0.0338(8) Uani 1 1 d U . .
N3 N 0.1064(3) 0.4560(2) 0.65228(11) 0.0323(8) Uani 1 1 d U . .
N4 N 0.1935(3) 0.3181(2) 0.69838(11) 0.0309(8) Uani 1 1 d U . .
H4N H 0.2161 0.3704 0.7154 0.037 Uiso 1 1 calc R . .
N5 N 0.4682(3) 0.3333(2) 0.76235(11) 0.0292(8) Uani 1 1 d U . .
H5N H 0.4530 0.3623 0.7857 0.035 Uiso 1 1 calc R . .
N6 N 0.6828(3) 0.4809(2) 0.79593(10) 0.0246(7) Uani 1 1 d U . .
N7 N 0.6954(3) 0.6476(2) 0.83064(10) 0.0235(7) Uani 1 1 d U . .
N8 N 0.4997(3) 0.7253(2) 0.84127(11) 0.0282(8) Uani 1 1 d U . .
H8N H 0.4787 0.6689 0.8470 0.034 Uiso 1 1 calc R . .
C1 C 0.2604(3) 0.7758(3) 0.81240(14) 0.0291(9) Uani 1 1 d U . .
C2 C 0.2207(4) 0.8503(3) 0.80702(15) 0.0355(10) Uani 1 1 d U . .
H2 H 0.2299 0.9043 0.8267 0.043 Uiso 1 1 calc R . .
C3 C 0.1655(4) 0.8310(3) 0.76770(15) 0.0378(11) Uani 1 1 d U . .
H3 H 0.1296 0.8696 0.7559 0.045 Uiso 1 1 calc R . .
C4 C 0.1715(3) 0.7456(3) 0.74851(14) 0.0317(9) Uani 1 1 d U . .
C5 C 0.1175(4) 0.7001(3) 0.70931(14) 0.0345(10) Uani 1 1 d U . .
H5 H 0.0661 0.7272 0.6988 0.041 Uiso 1 1 calc R . .
C6 C 0.0551(4) 0.5941(3) 0.64811(15) 0.0413(12) Uani 1 1 d U . .
C7 C -0.0001(5) 0.6460(4) 0.62870(18) 0.0590(16) Uani 1 1 d U . .
H7 H 0.0085 0.7085 0.6400 0.071 Uiso 1 1 calc R . .
C8 C -0.0671(6) 0.6070(5) 0.5931(2) 0.077(2) Uani 1 1 d U . .
H8 H -0.1054 0.6426 0.5803 0.093 Uiso 1 1 calc R . .
C9 C -0.0793(6) 0.5174(5) 0.5760(2) 0.076(2) Uani 1 1 d U . .
H9 H -0.1261 0.4913 0.5515 0.091 Uiso 1 1 calc R . .
C10 C -0.0235(5) 0.4647(4) 0.59431(17) 0.0588(16) Uani 1 1 d U . .
H10 H -0.0307 0.4031 0.5821 0.071 Uiso 1 1 calc R . .
C11 C 0.0432(4) 0.5028(3) 0.63075(15) 0.0409(11) Uani 1 1 d U . .
C12 C 0.0820(4) 0.3669(3) 0.64472(13) 0.0337(10) Uani 1 1 d U . .
H12 H 0.0237 0.3394 0.6245 0.040 Uiso 1 1 calc R . .
C13 C 0.1286(3) 0.3041(3) 0.66191(14) 0.0314(9) Uani 1 1 d U . .
C14 C 0.1146(4) 0.2134(3) 0.64389(15) 0.0362(10) Uani 1 1 d U . .
H14 H 0.0737 0.1837 0.6184 0.043 Uiso 1 1 calc R . .
C15 C 0.1713(4) 0.1738(3) 0.66999(14) 0.0366(10) Uani 1 1 d U . .
H15 H 0.1773 0.1127 0.6651 0.044 Uiso 1 1 calc R . .
C16 C 0.2172(3) 0.2387(3) 0.70407(14) 0.0300(9) Uani 1 1 d U . .
C17 C 0.2821(4) 0.2308(3) 0.74304(14) 0.0334(10) Uani 1 1 d U . .
C18 C 0.3977(4) 0.2646(3) 0.73601(14) 0.0332(10) Uani 1 1 d U . .
C19 C 0.4525(4) 0.2364(4) 0.70361(17) 0.0491(13) Uani 1 1 d U . .
H19 H 0.4237 0.1891 0.6807 0.059 Uiso 1 1 calc R . .
C20 C 0.5563(4) 0.2887(3) 0.71032(17) 0.0478(13) Uani 1 1 d U . .
H20 H 0.6113 0.2833 0.6928 0.057 Uiso 1 1 calc R . .
C21 C 0.5669(4) 0.3506(3) 0.74706(14) 0.0317(9) Uani 1 1 d U . .
C22 C 0.6611(3) 0.4184(3) 0.76279(14) 0.0302(9) Uani 1 1 d U . .
H22 H 0.7191 0.4184 0.7462 0.036 Uiso 1 1 calc R . .
C23 C 0.7878(3) 0.5417(3) 0.80210(13) 0.0259(8) Uani 1 1 d U . .
C24 C 0.8793(4) 0.5177(3) 0.79192(15) 0.0356(10) Uani 1 1 d U . .
H24 H 0.8757 0.4575 0.7786 0.043 Uiso 1 1 calc R . .
C25 C 0.9762(4) 0.5826(3) 0.80144(16) 0.0421(11) Uani 1 1 d U . .
H25 H 1.0390 0.5668 0.7941 0.051 Uiso 1 1 calc R . .
C26 C 0.9829(4) 0.6693(3) 0.82138(16) 0.0400(11) Uani 1 1 d U . .
H26 H 1.0500 0.7127 0.8280 0.048 Uiso 1 1 calc R . .
C27 C 0.8917(3) 0.6937(3) 0.83184(14) 0.0318(9) Uani 1 1 d U . .
H27 H 0.8962 0.7534 0.8459 0.038 Uiso 1 1 calc R . .
C28 C 0.7947(3) 0.6305(3) 0.82170(13) 0.0248(8) Uani 1 1 d U . .
C29 C 0.6861(3) 0.7286(3) 0.82597(13) 0.0283(9) Uani 1 1 d U . .
H29 H 0.7475 0.7687 0.8176 0.034 Uiso 1 1 calc R . .
C30 C 0.5996(3) 0.7667(3) 0.83127(14) 0.0305(9) Uani 1 1 d U . .
C31 C 0.6008(4) 0.8558(3) 0.82514(18) 0.0445(12) Uani 1 1 d U . .
H31 H 0.6595 0.9012 0.8182 0.053 Uiso 1 1 calc R . .
C32 C 0.5003(4) 0.8658(3) 0.83111(19) 0.0486(13) Uani 1 1 d U . .
H32 H 0.4780 0.9194 0.8288 0.058 Uiso 1 1 calc R . .
C33 C 0.4379(3) 0.7842(3) 0.84104(14) 0.0326(10) Uani 1 1 d U . .
C34 C 0.3229(3) 0.7585(3) 0.84953(14) 0.0320(10) Uani 1 1 d U . .
C35 C 0.2525(4) 0.2844(3) 0.78219(14) 0.0379(10) Uani 1 1 d U . .
H35A H 0.2904 0.2742 0.8073 0.057 Uiso 1 1 calc R . .
H35B H 0.1760 0.2632 0.7843 0.057 Uiso 1 1 calc R . .
H35C H 0.2722 0.3499 0.7800 0.057 Uiso 1 1 calc R . .
C36 C 0.2588(4) 0.1284(3) 0.74853(17) 0.0464(13) Uani 1 1 d U . .
H36A H 0.2771 0.0935 0.7236 0.070 Uiso 1 1 calc R . .
H36B H 0.1835 0.1043 0.7521 0.070 Uiso 1 1 calc R . .
H36C H 0.3012 0.1225 0.7733 0.070 Uiso 1 1 calc R . .
C37 C 0.2831(4) 0.6579(3) 0.85627(15) 0.0357(10) Uani 1 1 d U . .
H37A H 0.2953 0.6178 0.8318 0.053 Uiso 1 1 calc R . .
H37B H 0.2072 0.6433 0.8600 0.053 Uiso 1 1 calc R . .
H37C H 0.3214 0.6484 0.8814 0.053 Uiso 1 1 calc R . .
C38 C 0.3084(4) 0.8201(4) 0.88952(16) 0.0471(13) Uani 1 1 d U . .
H38A H 0.3502 0.8097 0.9135 0.071 Uiso 1 1 calc R . .
H38B H 0.2335 0.8050 0.8949 0.071 Uiso 1 1 calc R . .
H38C H 0.3324 0.8846 0.8856 0.071 Uiso 1 1 calc R . .
C1A C 0.3911(4) 0.5194(3) 0.69532(15) 0.0366(10) Uani 1 1 d U . .
H1A H 0.4092 0.4780 0.7120 0.044 Uiso 1 1 calc R . .
C2A C 0.3532(4) 0.4893(3) 0.65341(15) 0.0397(11) Uani 1 1 d U . .
H2A H 0.3462 0.4277 0.6413 0.048 Uiso 1 1 calc R . .
C3A C 0.3252(4) 0.5517(4) 0.62883(15) 0.0428(12) Uani 1 1 d U . .
H3A H 0.2990 0.5315 0.6002 0.051 Uiso 1 1 calc R . .
C4A C 0.3361(4) 0.6426(3) 0.64663(15) 0.0423(11) Uani 1 1 d U . .
H4A H 0.3169 0.6838 0.6301 0.051 Uiso 1 1 calc R . .
C5A C 0.3761(4) 0.6736(3) 0.68946(15) 0.0397(11) Uani 1 1 d U . .
H5A H 0.3844 0.7355 0.7015 0.048 Uiso 1 1 calc R . .
C6A C 0.4029(4) 0.6123(3) 0.71337(15) 0.0364(10) Uani 1 1 d U . .
H6A H 0.4293 0.6324 0.7419 0.044 Uiso 1 1 calc R . .
C7A C 0.5045(4) 0.4203(3) 0.88044(15) 0.0387(11) Uani 1 1 d U . .
H7A H 0.4412 0.3737 0.8709 0.046 Uiso 1 1 calc R . .
C8A C 0.4997(4) 0.5091(3) 0.89917(15) 0.0411(11) Uani 1 1 d U . .
H8A H 0.4332 0.5219 0.9022 0.049 Uiso 1 1 calc R . .
C9A C 0.5936(5) 0.5770(4) 0.91306(14) 0.0473(13) Uani 1 1 d U . .
H9A H 0.5910 0.6361 0.9256 0.057 Uiso 1 1 calc R . .
C10A C 0.6916(5) 0.5580(4) 0.90851(15) 0.0558(15) Uani 1 1 d U . .
H10A H 0.7551 0.6046 0.9179 0.067 Uiso 1 1 calc R . .
C11A C 0.6967(4) 0.4720(4) 0.89049(17) 0.0538(15) Uani 1 1 d U . .
H11A H 0.7634 0.4596 0.8877 0.065 Uiso 1 1 calc R . .
C12A C 0.6022(5) 0.4026(4) 0.87624(16) 0.0484(13) Uani 1 1 d U . .
H12A H 0.6056 0.3436 0.8638 0.058 Uiso 1 1 calc R . .
F1C F 0.1900(4) 0.6143(3) 0.52827(17) 0.1244(19) Uani 1 1 d U . .
F2C F 0.1203(4) 0.7217(4) 0.52578(17) 0.1236(19) Uani 1 1 d U . .
F3C F 0.2367(4) 0.7026(4) 0.48501(14) 0.1155(18) Uani 1 1 d U . .
F22C F 0.5642(5) 0.9481(4) 0.44519(15) 0.133(2) Uani 1 1 d U . .
F23C F 0.6777(5) 0.9208(5) 0.40644(19) 0.152(3) Uani 1 1 d U . .
F24C F 0.5346(6) 0.8323(5) 0.40193(17) 0.150(2) Uani 1 1 d U . .
C1C C 0.4826(4) 0.8066(3) 0.58176(14) 0.0320(9) Uani 1 1 d U . .
C2C C 0.4002(4) 0.7580(3) 0.55195(15) 0.0396(11) Uani 1 1 d U . .
H2C H 0.4157 0.7212 0.5282 0.047 Uiso 1 1 calc R . .
C3C C 0.2959(4) 0.7614(4) 0.55567(16) 0.0464(12) Uani 1 1 d U . .
C4C C 0.2704(4) 0.8153(4) 0.58943(17) 0.0460(12) Uani 1 1 d U . .
H4C H 0.1999 0.8195 0.5915 0.055 Uiso 1 1 calc R . .
C5C C 0.3502(4) 0.8629(3) 0.62014(16) 0.0389(11) Uani 1 1 d U A .
C6C C 0.4539(4) 0.8583(3) 0.61627(15) 0.0338(10) Uani 1 1 d U . .
H6C H 0.5072 0.8914 0.6378 0.041 Uiso 1 1 calc R . .
C7C C 0.2106(5) 0.7026(5) 0.5239(2) 0.0712(19) Uani 1 1 d U . .
C8C C 0.3267(4) 0.9184(3) 0.65827(16) 0.0514(14) Uani 1 1 d DU . .
F4C F 0.4016(6) 0.9988(5) 0.6673(4) 0.051(2) Uani 0.51 1 d PDU A 1
F5C F 0.3177(8) 0.8781(8) 0.6908(3) 0.089(4) Uani 0.51 1 d PDU A 1
F6C F 0.2393(5) 0.9442(6) 0.6492(3) 0.084(3) Uani 0.51 1 d PDU A 1
F4D F 0.3697(8) 1.0072(5) 0.6630(5) 0.070(4) Uani 0.49 1 d PDU A 2
F5D F 0.3662(6) 0.8941(7) 0.6946(2) 0.047(2) Uani 0.49 1 d PDU A 2
F6D F 0.2244(5) 0.9049(8) 0.6661(3) 0.088(3) Uani 0.49 1 d PDU A 2
C9C C 0.6931(4) 0.8863(3) 0.60325(13) 0.0312(9) Uani 1 1 d U . .
C10C C 0.7883(4) 0.8781(3) 0.62162(15) 0.0361(10) Uani 1 1 d U . .
H10C H 0.7992 0.8188 0.6203 0.043 Uiso 1 1 calc R . .
C11C C 0.8676(4) 0.9533(3) 0.64179(16) 0.0402(11) Uani 1 1 d U B .
C12C C 0.8574(4) 1.0416(3) 0.64246(17) 0.0440(12) Uani 1 1 d U . .
H12C H 0.9107 1.0933 0.6563 0.053 Uiso 1 1 calc R . .
C13C C 0.7665(4) 1.0520(3) 0.62214(15) 0.0381(11) Uani 1 1 d U C .
C14C C 0.6866(4) 0.9764(3) 0.60347(14) 0.0353(10) Uani 1 1 d U . .
H14C H 0.6251 0.9861 0.5903 0.042 Uiso 1 1 calc R . .
C15C C 0.9654(4) 0.9379(3) 0.66165(17) 0.0635(17) Uani 1 1 d DU . .
F7C F 1.0437(6) 0.9588(5) 0.6355(2) 0.081(2) Uani 0.62 1 d PDU B 1
F8C F 0.9580(9) 0.8537(4) 0.6683(3) 0.101(4) Uani 0.62 1 d PDU B 1
F9C F 1.0014(9) 0.9947(6) 0.6974(2) 0.055(2) Uani 0.62 1 d PDU B 1
F7CA F 0.9358(12) 0.8662(7) 0.6843(4) 0.068(4) Uani 0.38 1 d PDU B 2
F8CA F 1.0213(16) 1.0064(9) 0.6900(4) 0.067(5) Uani 0.38 1 d PDU B 2
F9CA F 1.0316(12) 0.9118(10) 0.6361(4) 0.102(5) Uani 0.38 1 d PDU B 2
C16C C 0.7544(4) 1.1465(3) 0.62079(15) 0.0513(14) Uani 1 1 d DU . .
F10C F 0.6807(5) 1.1638(5) 0.6457(2) 0.0677(19) Uani 0.64 1 d PDU C 1
F11C F 0.8412(5) 1.2129(5) 0.6342(3) 0.081(3) Uani 0.64 1 d PDU C 1
F12C F 0.7215(7) 1.1578(7) 0.58299(18) 0.072(2) Uani 0.64 1 d PDU C 1
F10E F 0.6813(9) 1.1510(13) 0.5917(4) 0.078(5) Uani 0.36 1 d PDU C 2
F11E F 0.8442(8) 1.2028(10) 0.6107(4) 0.077(4) Uani 0.36 1 d PDU C 2
F12E F 0.7327(13) 1.1867(11) 0.6568(3) 0.109(6) Uani 0.36 1 d PDU C 2
C17C C 0.6050(3) 0.7033(3) 0.59971(13) 0.0312(9) Uani 1 1 d U . .
C18C C 0.5747(4) 0.6162(3) 0.57597(14) 0.0370(10) Uani 1 1 d U . .
H18C H 0.5488 0.6099 0.5474 0.044 Uiso 1 1 calc R . .
C19C C 0.5809(4) 0.5380(3) 0.59262(16) 0.0423(11) Uani 1 1 d U D .
C20C C 0.6196(4) 0.5441(3) 0.63360(16) 0.0442(12) Uani 1 1 d U . .
H20C H 0.6270 0.4911 0.6446 0.053 Uiso 1 1 calc R . .
C21C C 0.6474(4) 0.6292(3) 0.65843(15) 0.0406(11) Uani 1 1 d U E .
C22C C 0.6377(4) 0.7062(3) 0.64170(14) 0.0345(10) Uani 1 1 d U . .
H22C H 0.6541 0.7634 0.6597 0.041 Uiso 1 1 calc R . .
C23C C 0.5461(5) 0.4472(4) 0.56508(17) 0.0643(17) Uani 1 1 d DU . .
F13C F 0.4445(5) 0.4247(6) 0.5529(3) 0.113(3) Uani 0.70 1 d PDU D 1
F14C F 0.5951(6) 0.4461(4) 0.52938(18) 0.089(2) Uani 0.70 1 d PDU D 1
F15C F 0.5688(8) 0.3795(4) 0.5822(2) 0.117(3) Uani 0.70 1 d PDU D 1
F13E F 0.5002(11) 0.3808(8) 0.5873(4) 0.069(4) Uani 0.30 1 d PDU D 2
F14E F 0.6226(10) 0.4227(12) 0.5467(5) 0.113(6) Uani 0.30 1 d PDU D 2
F15E F 0.4691(10) 0.4411(11) 0.5352(4) 0.074(4) Uani 0.30 1 d PDU D 2
C24C C 0.6925(4) 0.6387(3) 0.70261(17) 0.0588(16) Uani 1 1 d DU . .
F16C F 0.7935(4) 0.6629(7) 0.7075(2) 0.090(2) Uani 0.59 1 d PDU E 1
F17C F 0.6500(7) 0.5678(5) 0.7204(3) 0.081(3) Uani 0.59 1 d PDU E 1
F18C F 0.6632(6) 0.7079(5) 0.72725(17) 0.0772(19) Uani 0.59 1 d PDU E 1
F16E F 0.7677(8) 0.5889(9) 0.7036(3) 0.091(3) Uani 0.41 1 d PDU E 2
F17E F 0.6293(8) 0.6013(8) 0.7293(4) 0.072(3) Uani 0.41 1 d PDU E 2
F18E F 0.7470(11) 0.7206(5) 0.7202(3) 0.105(4) Uani 0.41 1 d PDU E 2
C25C C 0.6375(4) 0.7874(3) 0.53082(13) 0.0322(9) Uani 1 1 d U . .
C26C C 0.7139(4) 0.7420(3) 0.51898(13) 0.0352(10) Uani 1 1 d U . .
H26C H 0.7399 0.7102 0.5386 0.042 Uiso 1 1 calc R . .
C27C C 0.7528(4) 0.7417(3) 0.47986(14) 0.0390(11) Uani 1 1 d U F .
C28C C 0.7175(4) 0.7879(4) 0.45020(15) 0.0443(12) Uani 1 1 d U . .
H28C H 0.7433 0.7871 0.4231 0.053 Uiso 1 1 calc R . .
C29C C 0.6444(4) 0.8347(4) 0.46126(16) 0.0460(12) Uani 1 1 d U . .
C30C C 0.6042(4) 0.8344(3) 0.50055(15) 0.0396(11) Uani 1 1 d U . .
H30C H 0.5530 0.8669 0.5070 0.048 Uiso 1 1 calc R . .
C31C C 0.8317(4) 0.6897(3) 0.46816(14) 0.0521(14) Uani 1 1 d DU . .
F19C F 0.8642(5) 0.6515(4) 0.49872(12) 0.0843(17) Uani 0.83 1 d PDU F 1
F20C F 0.7955(4) 0.6247(3) 0.43487(13) 0.0670(12) Uani 0.83 1 d PDU F 1
F21C F 0.9210(3) 0.7427(3) 0.45583(14) 0.0659(11) Uani 0.83 1 d PDU F 1
F19E F 0.9320(12) 0.726(2) 0.4832(10) 0.158(16) Uiso 0.17 1 d PD F 2
F20E F 0.834(3) 0.6607(18) 0.4275(3) 0.115(15) Uiso 0.17 1 d PD F 2
F21E F 0.800(2) 0.6117(11) 0.4852(7) 0.090(9) Uiso 0.17 1 d PD F 2
C32C C 0.6065(6) 0.8858(5) 0.43045(19) 0.0705(19) Uani 1 1 d U . .
B2 B 0.6029(4) 0.7964(3) 0.57908(15) 0.0309(10) Uani 1 1 d U . .
C1D C 0.6278(8) 1.0420(7) 0.7237(3) 0.112(3) Uani 1 1 d U . .
H1DA H 0.6950 1.0883 0.7213 0.135 Uiso 1 1 calc R . .
H1DB H 0.5782 1.0407 0.6994 0.135 Uiso 1 1 calc R . .
Cl1D Cl 0.6515(3) 0.9355(3) 0.72200(7) 0.1438(12) Uani 1 1 d U . .
Cl2D Cl 0.5751(2) 1.07423(18) 0.76938(7) 0.1173(8) Uani 1 1 d U . .
F4B F 0.5968(3) 0.8563(2) 0.93004(12) 0.0774(11) Uani 1 1 d U . .
F5B F 0.7338(4) 0.8100(3) 0.92710(17) 0.1028(15) Uani 1 1 d U . .
F6B F 0.6564(4) 0.8140(3) 0.98407(14) 0.1124(18) Uani 1 1 d U . .
F16B F 0.8883(5) 1.2080(3) 0.72908(12) 0.123(2) Uani 1 1 d U . .
F17B F 0.7968(3) 1.2776(2) 0.76619(12) 0.0740(11) Uani 1 1 d U . .
F18B F 0.9624(3) 1.3201(3) 0.77642(14) 0.0835(12) Uani 1 1 d U . .
F19B F 1.2316(3) 1.2396(2) 0.94331(14) 0.0769(11) Uani 1 1 d U . .
F20B F 1.3026(3) 1.3762(4) 0.93279(19) 0.1142(18) Uani 1 1 d U . .
F21B F 1.2665(3) 1.3518(4) 0.99217(16) 0.1073(16) Uani 1 1 d U . .
F22B F 1.0911(3) 1.6035(2) 0.95057(17) 0.0946(15) Uani 1 1 d U . .
F23B F 0.9283(3) 1.5555(2) 0.95895(12) 0.0688(10) Uani 1 1 d U . .
F24B F 0.9758(4) 1.5506(3) 0.89817(11) 0.0822(12) Uani 1 1 d U . .
C1B C 0.8265(3) 1.1114(3) 0.95109(13) 0.0321(10) Uani 1 1 d U . .
C2B C 0.8823(4) 1.1313(3) 0.99090(14) 0.0361(10) Uani 1 1 d U . .
H2B H 0.9273 1.1912 1.0000 0.043 Uiso 1 1 calc R . .
C3B C 0.8733(4) 1.0649(4) 1.01761(15) 0.0419(12) Uani 1 1 d U G .
C4B C 0.8108(4) 0.9774(4) 1.00593(16) 0.0443(12) Uani 1 1 d U . .
H4B H 0.8069 0.9325 1.0240 0.053 Uiso 1 1 calc R . .
C5B C 0.7531(4) 0.9556(3) 0.96696(16) 0.0416(11) Uani 1 1 d U . .
C6B C 0.7611(4) 1.0220(3) 0.94050(15) 0.0362(10) Uani 1 1 d U . .
H6B H 0.7204 1.0057 0.9141 0.043 Uiso 1 1 calc R . .
C7B C 0.9354(4) 1.0876(4) 1.05933(17) 0.0568(15) Uani 1 1 d DU . .
F1B F 1.0179(5) 1.0583(6) 1.0627(3) 0.081(3) Uani 0.65 1 d PDU G 1
F2B F 0.9595(6) 1.1761(4) 1.0755(2) 0.082(2) Uani 0.65 1 d PDU G 1
F3B F 0.8718(5) 1.0513(5) 1.08921(17) 0.0707(18) Uani 0.65 1 d PDU G 1
F1BA F 1.0260(9) 1.1562(8) 1.0583(4) 0.097(4) Uani 0.35 1 d PDU G 2
F2BA F 0.9778(10) 1.0180(7) 1.0652(5) 0.068(4) Uani 0.35 1 d PDU G 2
F3BA F 0.8964(10) 1.1092(11) 1.0933(3) 0.089(5) Uani 0.35 1 d PDU G 2
C8B C 0.6853(5) 0.8595(4) 0.9523(2) 0.0632(17) Uani 1 1 d U . .
C9B C 0.7148(3) 1.2117(3) 0.92318(13) 0.0271(9) Uani 1 1 d U . .
C10B C 0.6261(3) 1.1712(3) 0.89472(14) 0.0290(9) Uani 1 1 d U . .
H10B H 0.6334 1.1330 0.8699 0.035 Uiso 1 1 calc R . .
C11B C 0.5271(3) 1.1853(3) 0.90164(14) 0.0298(9) Uani 1 1 d U H .
C12B C 0.5133(3) 1.2426(3) 0.93641(13) 0.0280(9) Uani 1 1 d U . .
H12B H 0.4460 1.2527 0.9408 0.034 Uiso 1 1 calc R . .
C13B C 0.6001(3) 1.2851(3) 0.96490(13) 0.0282(9) Uani 1 1 d U I .
C14B C 0.6981(3) 1.2685(3) 0.95834(13) 0.0290(9) Uani 1 1 d U . .
H14B H 0.7559 1.2971 0.9787 0.035 Uiso 1 1 calc R . .
C15B C 0.4353(4) 1.1425(3) 0.87015(16) 0.0463(13) Uani 1 1 d DU . .
F7B F 0.4455(12) 1.0717(6) 0.8441(4) 0.062(4) Uani 0.45 1 d PDU H 1
F8B F 0.3508(7) 1.1033(8) 0.8914(3) 0.096(4) Uani 0.45 1 d PDU H 1
F9B F 0.4020(9) 1.1956(6) 0.8487(4) 0.086(4) Uani 0.45 1 d PDU H 1
F7BA F 0.4242(10) 1.0574(4) 0.8552(3) 0.051(2) Uani 0.55 1 d PDU H 2
F8BA F 0.4521(6) 1.1871(5) 0.8351(2) 0.077(3) Uani 0.55 1 d PDU H 2
F9BA F 0.3444(5) 1.1536(7) 0.8800(3) 0.087(3) Uani 0.55 1 d PDU H 2
C16B C 0.5898(3) 1.3501(3) 1.00188(14) 0.0393(11) Uani 1 1 d DU . .
F10B F 0.6204(9) 1.3351(7) 1.0384(2) 0.083(3) Uani 0.51 1 d PDU I 1
F11B F 0.4953(5) 1.3629(8) 1.0032(4) 0.053(3) Uani 0.51 1 d PDU I 1
F12B F 0.6531(7) 1.4344(5) 0.9985(3) 0.071(3) Uani 0.51 1 d PDU I 1
F10D F 0.5655(9) 1.3033(7) 1.0347(3) 0.077(3) Uani 0.49 1 d PDU I 2
F11D F 0.5129(7) 1.3892(9) 0.9978(5) 0.066(4) Uani 0.49 1 d PDU I 2
F12D F 0.6747(6) 1.4152(7) 1.0166(4) 0.093(4) Uani 0.49 1 d PDU I 2
C17B C 0.8488(3) 1.1498(3) 0.87117(13) 0.0291(9) Uani 1 1 d U . .
C18B C 0.8850(4) 1.0720(3) 0.86036(14) 0.0326(10) Uani 1 1 d U . .
H18B H 0.8888 1.0334 0.8809 0.039 Uiso 1 1 calc R . .
C19B C 0.9155(4) 1.0496(3) 0.82046(15) 0.0348(10) Uani 1 1 d U J .
C20B C 0.9131(4) 1.1042(3) 0.78952(15) 0.0379(11) Uani 1 1 d U . .
H20B H 0.9348 1.0891 0.7624 0.045 Uiso 1 1 calc R . .
C21B C 0.8778(4) 1.1816(3) 0.79952(15) 0.0375(11) Uani 1 1 d U . .
C22B C 0.8453(4) 1.2028(3) 0.83919(14) 0.0351(10) Uani 1 1 d U . .
H22B H 0.8197 1.2554 0.8448 0.042 Uiso 1 1 calc R . .
C23B C 0.9547(4) 0.9667(3) 0.81013(14) 0.0489(13) Uani 1 1 d DU . .
F13B F 0.9716(7) 0.9246(7) 0.8415(2) 0.059(2) Uani 0.58 1 d PDU J 1
F14B F 0.8794(5) 0.9008(5) 0.7833(2) 0.066(2) Uani 0.58 1 d PDU J 1
F15B F 1.0382(6) 0.9802(5) 0.7883(3) 0.079(2) Uani 0.58 1 d PDU J 1
F13D F 0.9265(8) 0.9094(8) 0.8377(3) 0.056(3) Uani 0.42 1 d PDU J 2
F14D F 1.0625(6) 0.9935(7) 0.8165(4) 0.088(3) Uani 0.42 1 d PDU J 2
F15D F 0.9330(10) 0.9209(8) 0.7726(2) 0.091(4) Uani 0.42 1 d PDU J 2
C24B C 0.8809(5) 1.2454(4) 0.76791(17) 0.0532(14) Uani 1 1 d U . .
C25B C 0.9303(3) 1.2790(3) 0.93171(13) 0.0295(9) Uani 1 1 d U . .
C26B C 1.0328(4) 1.2673(3) 0.93722(15) 0.0372(10) Uani 1 1 d U . .
H26B H 1.0404 1.2071 0.9371 0.045 Uiso 1 1 calc R . .
C27B C 1.1226(4) 1.3406(3) 0.94278(16) 0.0405(11) Uani 1 1 d U . .
C28B C 1.1153(4) 1.4297(3) 0.94264(15) 0.0385(11) Uani 1 1 d U . .
H28B H 1.1769 1.4800 0.9461 0.046 Uiso 1 1 calc R . .
C29B C 1.0159(4) 1.4429(3) 0.93727(14) 0.0323(9) Uani 1 1 d U . .
C30B C 0.9254(3) 1.3691(3) 0.93211(13) 0.0310(9) Uani 1 1 d U . .
H30B H 0.8580 1.3806 0.9287 0.037 Uiso 1 1 calc R . .
C31B C 1.2297(4) 1.3257(4) 0.9507(2) 0.0589(15) Uani 1 1 d U . .
C32B C 1.0060(4) 1.5382(3) 0.93624(16) 0.0407(11) Uani 1 1 d U . .
B1 B 0.8287(4) 1.1874(3) 0.91929(16) 0.0302(10) Uani 1 1 d U . .
Cl1E Cl 0.4597(3) 1.01666(19) 0.96056(8) 0.1309(10) Uani 1 1 d U . .
C1E C 0.4367(10) 0.9313(9) 0.9948(3) 0.059(3) Uani 0.50 1 d PU . .
H1EA H 0.4459 0.8726 0.9807 0.071 Uiso 0.50 1 calc PR . .
H1EB H 0.3647 0.9206 1.0045 0.071 Uiso 0.50 1 calc PR . .
C1F C 1.1228(13) 0.9542(13) 0.4997(9) 0.192(12) Uiso 0.50 1 d PG . .
H1FA H 1.1852 0.9327 0.4985 0.230 Uiso 0.50 1 d PR . .
C2F C 1.0745(17) 0.9546(12) 0.5372(7) 0.198(13) Uiso 0.50 1 d PG . .
H2FA H 1.1014 0.9308 0.5602 0.238 Uiso 0.50 1 d PR . .
C3F C 0.9873(18) 0.9897(16) 0.5413(7) 0.122(8) Uiso 0.50 1 d PG . .
H3FA H 0.9540 0.9900 0.5672 0.146 Uiso 0.50 1 d PR . .
C4F C 0.948(2) 1.024(2) 0.5080(10) 0.35(3) Uiso 0.50 1 d PG . .
H4FA H 0.8882 1.0484 0.5109 0.419 Uiso 0.50 1 d PR . .
C5F C 0.997(2) 1.024(2) 0.4706(8) 0.36(4) Uiso 0.50 1 d PG . .
H5FA H 0.9698 1.0476 0.4476 0.432 Uiso 0.50 1 d PR . .
C6F C 1.084(2) 0.9887(16) 0.4664(7) 0.140(8) Uiso 0.50 1 d PG . .
H6FA H 1.1172 0.9884 0.4405 0.168 Uiso 0.50 1 d PR . .
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'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 '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
N3 Ru1 N2 77.62(14) . . ?
N3 Ru1 C4A 114.51(17) . . ?
N2 Ru1 C4A 90.60(17) . . ?
N3 Ru1 C3A 90.57(18) . . ?
N2 Ru1 C3A 114.21(17) . . ?
C4A Ru1 C3A 37.44(19) . . ?
N3 Ru1 C1A 121.84(16) . . ?
N2 Ru1 C1A 160.47(17) . . ?
C4A Ru1 C1A 79.98(19) . . ?
C3A Ru1 C1A 67.46(18) . . ?
N3 Ru1 C2A 93.97(17) . . ?
N2 Ru1 C2A 151.52(16) . . ?
C4A Ru1 C2A 67.95(19) . . ?
C3A Ru1 C2A 37.90(18) . . ?
C1A Ru1 C2A 36.91(18) . . ?
N3 Ru1 C6A 159.66(16) . . ?
N2 Ru1 C6A 122.66(16) . . ?
C4A Ru1 C6A 67.45(18) . . ?
C3A Ru1 C6A 79.83(19) . . ?
C1A Ru1 C6A 37.84(17) . . ?
C2A Ru1 C6A 67.48(18) . . ?
N3 Ru1 C5A 152.06(16) . . ?
N2 Ru1 C5A 94.54(17) . . ?
C4A Ru1 C5A 38.03(18) . . ?
C3A Ru1 C5A 67.99(19) . . ?
C1A Ru1 C5A 67.55(18) . . ?
C2A Ru1 C5A 80.16(19) . . ?
C6A Ru1 C5A 36.83(17) . . ?
N3 Ru1 Cl1 88.49(11) . . ?
N2 Ru1 Cl1 89.07(11) . . ?
C4A Ru1 Cl1 156.35(14) . . ?
C3A Ru1 Cl1 155.92(14) . . ?
C1A Ru1 Cl1 92.80(13) . . ?
C2A Ru1 Cl1 118.18(13) . . ?
C6A Ru1 Cl1 93.05(13) . . ?
C5A Ru1 Cl1 118.47(13) . . ?
N7 Ru2 N6 75.62(13) . . ?
N7 Ru2 C11A 109.52(18) . . ?
N6 Ru2 C11A 91.04(19) . . ?
N7 Ru2 C10A 88.94(18) . . ?
N6 Ru2 C10A 116.2(2) . . ?
C11A Ru2 C10A 37.1(2) . . ?
N7 Ru2 C12A 146.18(18) . . ?
N6 Ru2 C12A 92.57(17) . . ?
C11A Ru2 C12A 38.0(2) . . ?
C10A Ru2 C12A 67.7(2) . . ?
N7 Ru2 C7A 164.11(16) . . ?
N6 Ru2 C7A 119.51(16) . . ?
C11A Ru2 C7A 67.7(2) . . ?
C10A Ru2 C7A 80.0(2) . . ?
C12A Ru2 C7A 37.08(19) . . ?
N7 Ru2 C9A 96.55(17) . . ?
N6 Ru2 C9A 153.46(18) . . ?
C11A Ru2 C9A 67.4(2) . . ?
C10A Ru2 C9A 37.5(2) . . ?
C12A Ru2 C9A 79.9(2) . . ?
C7A Ru2 C9A 67.76(19) . . ?
N7 Ru2 C8A 126.78(16) . . ?
N6 Ru2 C8A 157.52(16) . . ?
C11A Ru2 C8A 80.0(2) . . ?
C10A Ru2 C8A 67.5(2) . . ?
C12A Ru2 C8A 67.7(2) . . ?
C7A Ru2 C8A 38.02(18) . . ?
C9A Ru2 C8A 37.19(19) . . ?
N7 Ru2 Cl2 91.57(9) . . ?
N6 Ru2 Cl2 90.76(9) . . ?
C11A Ru2 Cl2 158.61(17) . . ?
C10A Ru2 Cl2 152.18(18) . . ?
C12A Ru2 Cl2 120.61(16) . . ?
C7A Ru2 Cl2 92.97(13) . . ?
C9A Ru2 Cl2 115.05(16) . . ?
C8A Ru2 Cl2 90.41(14) . . ?
C1 N1 C4 109.8(3) . . ?
C1 N1 H1N 125.1 . . ?
C4 N1 H1N 125.1 . . ?
C5 N2 C6 118.0(4) . . ?
C5 N2 Ru1 132.6(3) . . ?
C6 N2 Ru1 109.0(3) . . ?
C12 N3 C11 118.6(4) . . ?
C12 N3 Ru1 131.2(3) . . ?
C11 N3 Ru1 109.5(3) . . ?
C16 N4 C13 109.8(3) . . ?
C16 N4 H4N 125.1 . . ?
C13 N4 H4N 125.1 . . ?
C18 N5 C21 110.1(4) . . ?
C18 N5 H5N 124.9 . . ?
C21 N5 H5N 124.9 . . ?
C22 N6 C23 117.1(4) . . ?
C22 N6 Ru2 137.4(3) . . ?
C23 N6 Ru2 105.6(2) . . ?
C29 N7 C28 116.1(3) . . ?
C29 N7 Ru2 138.7(3) . . ?
C28 N7 Ru2 105.2(2) . . ?
C33 N8 C30 110.1(4) . . ?
C33 N8 H8N 125.0 . . ?
C30 N8 H8N 125.0 . . ?
N1 C1 C2 107.5(4) . . ?
N1 C1 C34 122.1(3) . . ?
C2 C1 C34 130.4(4) . . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 108.4(4) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C3 106.6(4) . . ?
N1 C4 C5 128.9(4) . . ?
C3 C4 C5 124.4(4) . . ?
N2 C5 C4 130.9(4) . . ?
N2 C5 H5 114.5 . . ?
C4 C5 H5 114.5 . . ?
C7 C6 C11 119.4(4) . . ?
C7 C6 N2 124.7(4) . . ?
C11 C6 N2 115.9(4) . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C6 119.9(4) . . ?
C10 C11 N3 124.9(4) . . ?
C6 C11 N3 115.2(4) . . ?
N3 C12 C13 130.3(4) . . ?
N3 C12 H12 114.8 . . ?
C13 C12 H12 114.8 . . ?
N4 C13 C14 106.7(4) . . ?
N4 C13 C12 128.8(4) . . ?
C14 C13 C12 124.5(4) . . ?
C13 C14 C15 107.7(4) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
C16 C15 C14 108.0(4) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
N4 C16 C15 107.8(4) . . ?
N4 C16 C17 122.1(4) . . ?
C15 C16 C17 130.0(4) . . ?
C18 C17 C16 108.0(4) . . ?
C18 C17 C35 112.4(4) . . ?
C16 C17 C35 110.5(4) . . ?
C18 C17 C36 108.1(4) . . ?
C16 C17 C36 108.9(4) . . ?
C35 C17 C36 108.9(4) . . ?
N5 C18 C19 107.1(4) . . ?
N5 C18 C17 123.5(4) . . ?
C19 C18 C17 129.3(4) . . ?
C20 C19 C18 108.3(4) . . ?
C20 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
C19 C20 C21 108.4(5) . . ?
C19 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
N5 C21 C20 106.0(4) . . ?
N5 C21 C22 129.5(4) . . ?
C20 C21 C22 124.5(4) . . ?
N6 C22 C21 131.5(4) . . ?
N6 C22 H22 114.2 . . ?
C21 C22 H22 114.2 . . ?
C24 C23 C28 119.7(4) . . ?
C24 C23 N6 125.4(4) . . ?
C28 C23 N6 114.9(3) . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C23 120.5(4) . . ?
C27 C28 N7 124.6(4) . . ?
C23 C28 N7 114.8(3) . . ?
N7 C29 C30 130.6(4) . . ?
N7 C29 H29 114.7 . . ?
C30 C29 H29 114.7 . . ?
N8 C30 C31 107.0(4) . . ?
N8 C30 C29 128.4(4) . . ?
C31 C30 C29 124.5(4) . . ?
C32 C31 C30 107.3(4) . . ?
C32 C31 H31 126.4 . . ?
C30 C31 H31 126.4 . . ?
C31 C32 C33 108.4(4) . . ?
C31 C32 H32 125.8 . . ?
C33 C32 H32 125.8 . . ?
N8 C33 C32 107.2(4) . . ?
N8 C33 C34 123.2(4) . . ?
C32 C33 C34 129.6(4) . . ?
C33 C34 C1 107.5(4) . . ?
C33 C34 C37 112.3(3) . . ?
C1 C34 C37 110.3(4) . . ?
C33 C34 C38 108.8(4) . . ?
C1 C34 C38 109.5(3) . . ?
C37 C34 C38 108.4(4) . . ?
C17 C35 H35A 109.5 . . ?
C17 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C17 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C36 H36A 109.5 . . ?
C17 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C17 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2A C1A C6A 120.3(4) . . ?
C2A C1A Ru1 71.7(3) . . ?
C6A C1A Ru1 71.2(2) . . ?
C2A C1A H1A 119.9 . . ?
C6A C1A H1A 119.9 . . ?
Ru1 C1A H1A 129.8 . . ?
C1A C2A C3A 119.5(4) . . ?
C1A C2A Ru1 71.4(3) . . ?
C3A C2A Ru1 70.3(3) . . ?
C1A C2A H2A 120.3 . . ?
C3A C2A H2A 120.3 . . ?
Ru1 C2A H2A 130.5 . . ?
C4A C3A C2A 120.2(5) . . ?
C4A C3A Ru1 71.1(3) . . ?
C2A C3A Ru1 71.8(3) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
Ru1 C3A H3A 129.7 . . ?
C3A C4A C5A 120.3(4) . . ?
C3A C4A Ru1 71.4(3) . . ?
C5A C4A Ru1 71.9(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
Ru1 C4A H4A 129.2 . . ?
C6A C5A C4A 119.3(4) . . ?
C6A C5A Ru1 71.5(3) . . ?
C4A C5A Ru1 70.1(3) . . ?
C6A C5A H5A 120.4 . . ?
C4A C5A H5A 120.4 . . ?
Ru1 C5A H5A 130.5 . . ?
C5A C6A C1A 120.5(4) . . ?
C5A C6A Ru1 71.6(3) . . ?
C1A C6A Ru1 71.0(3) . . ?
C5A C6A H6A 119.7 . . ?
C1A C6A H6A 119.7 . . ?
Ru1 C6A H6A 130.3 . . ?
C12A C7A C8A 119.7(5) . . ?
C12A C7A Ru2 71.0(3) . . ?
C8A C7A Ru2 71.3(3) . . ?
C12A C7A H7A 120.1 . . ?
C8A C7A H7A 120.1 . . ?
Ru2 C7A H7A 130.2 . . ?
C9A C8A C7A 119.4(5) . . ?
C9A C8A Ru2 71.2(3) . . ?
C7A C8A Ru2 70.7(3) . . ?
C9A C8A H8A 120.3 . . ?
C7A C8A H8A 120.3 . . ?
Ru2 C8A H8A 130.3 . . ?
C8A C9A C10A 120.2(5) . . ?
C8A C9A Ru2 71.7(3) . . ?
C10A C9A Ru2 70.7(3) . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A H9A 119.9 . . ?
Ru2 C9A H9A 130.3 . . ?
C11A C10A C9A 120.6(5) . . ?
C11A C10A Ru2 71.4(3) . . ?
C9A C10A Ru2 71.8(3) . . ?
C11A C10A H10A 119.7 . . ?
C9A C10A H10A 119.7 . . ?
Ru2 C10A H10A 129.5 . . ?
C10A C11A C12A 119.9(5) . . ?
C10A C11A Ru2 71.5(3) . . ?
C12A C11A Ru2 71.1(3) . . ?
C10A C11A H11A 120.1 . . ?
C12A C11A H11A 120.1 . . ?
Ru2 C11A H11A 129.9 . . ?
C7A C12A C11A 120.2(5) . . ?
C7A C12A Ru2 72.0(3) . . ?
C11A C12A Ru2 70.9(3) . . ?
C7A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
Ru2 C12A H12A 129.7 . . ?
C2C C1C C6C 115.8(4) . . ?
C2C C1C B2 122.1(4) . . ?
C6C C1C B2 121.8(3) . . ?
C1C C2C C3C 122.4(5) . . ?
C1C C2C H2C 118.8 . . ?
C3C C2C H2C 118.8 . . ?
C4C C3C C2C 120.6(5) . . ?
C4C C3C C7C 120.0(5) . . ?
C2C C3C C7C 119.4(5) . . ?
C3C C4C C5C 118.5(5) . . ?
C3C C4C H4C 120.8 . . ?
C5C C4C H4C 120.8 . . ?
C4C C5C C6C 120.4(5) . . ?
C4C C5C C8C 121.0(4) . . ?
C6C C5C C8C 118.7(4) . . ?
C5C C6C C1C 122.4(4) . . ?
C5C C6C H6C 118.8 . . ?
C1C C6C H6C 118.8 . . ?
F2C C7C F3C 108.2(6) . . ?
F2C C7C F1C 105.1(7) . . ?
F3C C7C F1C 102.8(7) . . ?
F2C C7C C3C 114.6(6) . . ?
F3C C7C C3C 113.4(6) . . ?
F1C C7C C3C 111.8(5) . . ?
F5C C8C F6C 110.9(6) . . ?
F5C C8C F4C 109.1(7) . . ?
F6C C8C F4C 102.8(5) . . ?
F4D C8C F6D 107.4(6) . . ?
F4D C8C F5D 102.5(6) . . ?
F6D C8C F5D 99.7(5) . . ?
F5C C8C C5C 114.3(7) . . ?
F4D C8C C5C 116.8(8) . . ?
F6C C8C C5C 108.9(6) . . ?
F4C C8C C5C 110.2(7) . . ?
F6D C8C C5C 117.3(6) . . ?
F5D C8C C5C 110.8(5) . . ?
C10C C9C C14C 115.1(4) . . ?
C10C C9C B2 121.3(3) . . ?
C14C C9C B2 123.3(4) . . ?
C11C C10C C9C 122.8(4) . . ?
C11C C10C H10C 118.6 . . ?
C9C C10C H10C 118.6 . . ?
C12C C11C C10C 120.4(4) . . ?
C12C C11C C15C 120.4(4) . . ?
C10C C11C C15C 119.2(4) . . ?
C11C C12C C13C 117.8(4) . . ?
C11C C12C H12C 121.1 . . ?
C13C C12C H12C 121.1 . . ?
C14C C13C C12C 121.1(4) . . ?
C14C C13C C16C 119.5(4) . . ?
C12C C13C C16C 119.4(4) . . ?
C13C C14C C9C 122.5(4) . . ?
C13C C14C H14C 118.7 . . ?
C9C C14C H14C 118.7 . . ?
F8CA C15C F9CA 107.9(8) . . ?
F8C C15C F9C 108.7(7) . . ?
F8C C15C F7C 106.4(6) . . ?
F9C C15C F7C 105.1(6) . . ?
F8CA C15C F7CA 103.4(8) . . ?
F9CA C15C F7CA 103.3(7) . . ?
F8C C15C C11C 115.6(6) . . ?
F8CA C15C C11C 115.1(11) . . ?
F9CA C15C C11C 117.1(8) . . ?
F9C C15C C11C 112.4(7) . . ?
F7C C15C C11C 108.0(6) . . ?
F7CA C15C C11C 108.5(8) . . ?
F12C C16C F11C 108.6(6) . . ?
F12E C16C F10E 106.9(8) . . ?
F12C C16C F10C 105.0(5) . . ?
F11C C16C F10C 104.8(5) . . ?
F12E C16C F11E 105.8(7) . . ?
F10E C16C F11E 103.8(7) . . ?
F12E C16C C13C 114.0(9) . . ?
F12C C16C C13C 112.7(6) . . ?
F11C C16C C13C 113.9(5) . . ?
F10E C16C C13C 114.4(9) . . ?
F10C C16C C13C 111.2(5) . . ?
F11E C16C C13C 111.0(8) . . ?
C22C C17C C18C 115.3(3) . . ?
C22C C17C B2 122.7(3) . . ?
C18C C17C B2 122.0(3) . . ?
C19C C18C C17C 122.3(4) . . ?
C19C C18C H18C 118.8 . . ?
C17C C18C H18C 118.8 . . ?
C20C C19C C18C 120.8(4) . . ?
C20C C19C C23C 120.3(4) . . ?
C18C C19C C23C 118.9(4) . . ?
C19C C20C C21C 118.3(4) . . ?
C19C C20C H20C 120.8 . . ?
C21C C20C H20C 120.8 . . ?
C20C C21C C22C 120.1(4) . . ?
C20C C21C C24C 119.7(4) . . ?
C22C C21C C24C 120.1(4) . . ?
C21C C22C C17C 122.9(4) . . ?
C21C C22C H22C 118.5 . . ?
C17C C22C H22C 118.5 . . ?
F13C C23C F15C 109.5(6) . . ?
F14E C23C F15E 107.5(8) . . ?
F13C C23C F14C 105.2(5) . . ?
F15C C23C F14C 103.1(5) . . ?
F14E C23C F13E 107.9(7) . . ?
F15E C23C F13E 102.2(7) . . ?
F14E C23C C19C 113.7(9) . . ?
F13C C23C C19C 112.0(6) . . ?
F15C C23C C19C 113.8(5) . . ?
F15E C23C C19C 114.1(8) . . ?
F14C C23C C19C 112.6(5) . . ?
F13E C23C C19C 110.6(7) . . ?
F16C C24C F17C 113.3(6) . . ?
F18E C24C F17E 108.8(7) . . ?
F16C C24C F18C 104.1(5) . . ?
F17C C24C F18C 101.7(5) . . ?
F18E C24C F16E 102.1(6) . . ?
F17E C24C F16E 100.2(6) . . ?
F16C C24C C21C 114.6(5) . . ?
F17C C24C C21C 112.2(6) . . ?
F18E C24C C21C 117.0(6) . . ?
F17E C24C C21C 117.3(7) . . ?
F18C C24C C21C 109.7(5) . . ?
F16E C24C C21C 108.9(6) . . ?
C26C C25C C30C 115.5(4) . . ?
C26C C25C B2 121.4(4) . . ?
C30C C25C B2 122.5(4) . . ?
C27C C26C C25C 122.6(4) . . ?
C27C C26C H26C 118.7 . . ?
C25C C26C H26C 118.7 . . ?
C26C C27C C28C 120.8(5) . . ?
C26C C27C C31C 120.7(4) . . ?
C28C C27C C31C 118.6(4) . . ?
C29C C28C C27C 117.9(5) . . ?
C29C C28C H28C 121.1 . . ?
C27C C28C H28C 121.1 . . ?
C28C C29C C30C 121.5(4) . . ?
C28C C29C C32C 119.1(5) . . ?
C30C C29C C32C 119.3(5) . . ?
C29C C30C C25C 121.7(5) . . ?
C29C C30C H30C 119.2 . . ?
C25C C30C H30C 119.2 . . ?
F19E C31C F20E 106.2(9) . . ?
F19C C31C F20C 108.3(5) . . ?
F19C C31C F21C 104.9(5) . . ?
F20C C31C F21C 103.4(4) . . ?
F19E C31C F21E 104.5(9) . . ?
F20E C31C F21E 104.1(9) . . ?
F19C C31C C27C 114.4(4) . . ?
F19E C31C C27C 118.6(16) . . ?
F20E C31C C27C 117.0(15) . . ?
F20C C31C C27C 112.1(4) . . ?
F21C C31C C27C 112.9(4) . . ?
F21E C31C C27C 104.8(13) . . ?
F22C C32C F23C 108.1(5) . . ?
F22C C32C F24C 104.3(5) . . ?
F23C C32C F24C 99.8(4) . . ?
F22C C32C C29C 116.6(5) . . ?
F23C C32C C29C 113.7(5) . . ?
F24C C32C C29C 112.7(5) . . ?
C1C B2 C9C 113.2(3) . . ?
C1C B2 C25C 112.7(3) . . ?
C9C B2 C25C 103.3(3) . . ?
C1C B2 C17C 106.0(3) . . ?
C9C B2 C17C 111.3(3) . . ?
C25C B2 C17C 110.5(3) . . ?
Cl2D C1D Cl1D 112.4(5) . . ?
Cl2D C1D H1DA 109.1 . . ?
Cl1D C1D H1DA 109.1 . . ?
Cl2D C1D H1DB 109.1 . . ?
Cl1D C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.9 . . ?
C6B C1B C2B 115.5(4) . . ?
C6B C1B B1 120.4(4) . . ?
C2B C1B B1 124.0(4) . . ?
C3B C2B C1B 121.6(5) . . ?
C3B C2B H2B 119.2 . . ?
C1B C2B H2B 119.2 . . ?
C4B C3B C2B 121.6(4) . . ?
C4B C3B C7B 118.1(5) . . ?
C2B C3B C7B 120.3(5) . . ?
C3B C4B C5B 118.4(5) . . ?
C3B C4B H4B 120.8 . . ?
C5B C4B H4B 120.8 . . ?
C4B C5B C6B 120.0(5) . . ?
C4B C5B C8B 120.3(5) . . ?
C6B C5B C8B 119.6(5) . . ?
C5B C6B C1B 122.9(4) . . ?
C5B C6B H6B 118.6 . . ?
C1B C6B H6B 118.6 . . ?
F1B C7B F2B 109.4(6) . . ?
F3BA C7B F2BA 106.9(7) . . ?
F3BA C7B F1BA 105.8(7) . . ?
F2BA C7B F1BA 100.0(6) . . ?
F1B C7B F3B 105.5(6) . . ?
F2B C7B F3B 99.3(5) . . ?
F1B C7B C3B 117.2(5) . . ?
F2B C7B C3B 114.0(4) . . ?
F2BA C7B C3B 108.9(7) . . ?
F1BA C7B C3B 110.0(6) . . ?
F3B C7B C3B 109.5(5) . . ?
F4B C8B F6B 106.3(6) . . ?
F4B C8B F5B 104.6(6) . . ?
F6B C8B F5B 107.2(5) . . ?
F4B C8B C5B 113.3(5) . . ?
F6B C8B C5B 112.2(5) . . ?
F5B C8B C5B 112.6(5) . . ?
C14B C9B C10B 115.5(4) . . ?
C14B C9B B1 120.6(4) . . ?
C10B C9B B1 123.6(4) . . ?
C11B C10B C9B 122.0(4) . . ?
C11B C10B H10B 119.0 . . ?
C9B C10B H10B 119.0 . . ?
C12B C11B C10B 121.1(4) . . ?
C12B C11B C15B 118.5(4) . . ?
C10B C11B C15B 120.2(4) . . ?
C11B C12B C13B 118.3(4) . . ?
C11B C12B H12B 120.8 . . ?
C13B C12B H12B 120.8 . . ?
C12B C13B C14B 120.1(4) . . ?
C12B C13B C16B 120.1(4) . . ?
C14B C13B C16B 119.8(4) . . ?
C13B C14B C9B 122.9(4) . . ?
C13B C14B H14B 118.6 . . ?
C9B C14B H14B 118.6 . . ?
F7BA C15B F9BA 109.5(7) . . ?
F9B C15B F7B 108.3(7) . . ?
F9B C15B F8B 105.0(6) . . ?
F7B C15B F8B 102.3(7) . . ?
F7BA C15B F8BA 103.7(6) . . ?
F9BA C15B F8BA 101.9(5) . . ?
F9B C15B C11B 117.2(6) . . ?
F7BA C15B C11B 115.6(7) . . ?
F9BA C15B C11B 116.7(5) . . ?
F7B C15B C11B 114.8(8) . . ?
F8B C15B C11B 107.7(6) . . ?
F8BA C15B C11B 107.7(5) . . ?
F10B C16B F11B 109.0(7) . . ?
F12D C16B F11D 106.9(7) . . ?
F12D C16B F10D 103.6(6) . . ?
F11D C16B F10D 104.0(7) . . ?
F10B C16B F12B 103.8(6) . . ?
F11B C16B F12B 103.7(6) . . ?
F10B C16B C13B 117.2(6) . . ?
F12D C16B C13B 116.7(6) . . ?
F11B C16B C13B 113.6(7) . . ?
F11D C16B C13B 115.4(8) . . ?
F10D C16B C13B 108.9(6) . . ?
F12B C16B C13B 108.2(5) . . ?
C22B C17B C18B 115.4(4) . . ?
C22B C17B B1 120.3(4) . . ?
C18B C17B B1 123.6(4) . . ?
C19B C18B C17B 121.9(4) . . ?
C19B C18B H18B 119.0 . . ?
C17B C18B H18B 119.0 . . ?
C20B C19B C18B 121.5(4) . . ?
C20B C19B C23B 118.0(4) . . ?
C18B C19B C23B 120.5(4) . . ?
C21B C20B C19B 117.6(4) . . ?
C21B C20B H20B 121.2 . . ?
C19B C20B H20B 121.2 . . ?
C20B C21B C22B 120.7(4) . . ?
C20B C21B C24B 119.1(4) . . ?
C22B C21B C24B 120.1(4) . . ?
C21B C22B C17B 122.8(4) . . ?
C21B C22B H22B 118.6 . . ?
C17B C22B H22B 118.6 . . ?
F13B C23B F15B 109.0(6) . . ?
F15D C23B F13D 108.9(7) . . ?
F15D C23B F14D 105.8(6) . . ?
F13D C23B F14D 103.2(6) . . ?
F13B C23B F14B 104.1(6) . . ?
F15B C23B F14B 102.7(5) . . ?
F15D C23B C19B 118.9(6) . . ?
F13B C23B C19B 116.5(6) . . ?
F15B C23B C19B 114.0(5) . . ?
F13D C23B C19B 110.8(7) . . ?
F14D C23B C19B 107.9(6) . . ?
F14B C23B C19B 109.2(5) . . ?
F17B C24B F16B 106.1(5) . . ?
F17B C24B F18B 104.4(4) . . ?
F16B C24B F18B 106.1(6) . . ?
F17B C24B C21B 113.5(5) . . ?
F16B C24B C21B 113.6(4) . . ?
F18B C24B C21B 112.4(5) . . ?
C30B C25B C26B 115.7(4) . . ?
C30B C25B B1 124.8(4) . . ?
C26B C25B B1 119.0(4) . . ?
C27B C26B C25B 122.2(4) . . ?
C27B C26B H26B 118.9 . . ?
C25B C26B H26B 118.9 . . ?
C26B C27B C28B 120.8(4) . . ?
C26B C27B C31B 120.5(4) . . ?
C28B C27B C31B 118.6(5) . . ?
C29B C28B C27B 118.1(4) . . ?
C29B C28B H28B 121.0 . . ?
C27B C28B H28B 121.0 . . ?
C28B C29B C30B 121.0(4) . . ?
C28B C29B C32B 119.1(4) . . ?
C30B C29B C32B 119.9(4) . . ?
C25B C30B C29B 122.2(4) . . ?
C25B C30B H30B 118.9 . . ?
C29B C30B H30B 118.9 . . ?
F20B C31B F19B 110.8(5) . . ?
F20B C31B F21B 101.5(6) . . ?
F19B C31B F21B 103.4(5) . . ?
F20B C31B C27B 114.1(5) . . ?
F19B C31B C27B 114.4(5) . . ?
F21B C31B C27B 111.3(5) . . ?
F22B C32B F24B 108.6(5) . . ?
F22B C32B F23B 105.8(4) . . ?
F24B C32B F23B 102.5(4) . . ?
F22B C32B C29B 114.7(4) . . ?
F24B C32B C29B 112.3(4) . . ?
F23B C32B C29B 112.0(4) . . ?
C9B B1 C17B 113.7(3) . . ?
C9B B1 C1B 104.4(4) . . ?
C17B B1 C1B 112.5(3) . . ?
C9B B1 C25B 112.4(3) . . ?
C17B B1 C25B 101.9(4) . . ?
C1B B1 C25B 112.2(4) . . ?
Cl1E C1E Cl1E 102.9(7) . 2_677 ?
Cl1E C1E H1EA 111.2 . . ?
Cl1E C1E H1EA 111.2 2_677 . ?
Cl1E C1E H1EB 111.2 . . ?
Cl1E C1E H1EB 111.2 2_677 . ?
H1EA C1E H1EB 109.1 . . ?
C6F C1F C2F 120.0 . . ?
C6F C1F H1FA 122.2 . . ?
C2F C1F H1FA 117.7 . . ?
C3F C2F C1F 120.0 . . ?
C3F C2F H2FA 120.0 . . ?
C1F C2F H2FA 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C2F C3F H3FA 120.0 . . ?
C4F C3F H3FA 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C5F C4F H4FA 120.0 . . ?
C3F C4F H4FA 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C6F C5F H5FA 120.0 . . ?
C4F C5F H5FA 120.0 . . ?
C1F C6F C5F 120.0 . . ?
C1F C6F H6FA 120.0 . . ?
C5F C6F H6FA 120.0 . . ?
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 N3 2.101(4) . ?
Ru1 N2 2.105(3) . ?
Ru1 C4A 2.178(5) . ?
Ru1 C3A 2.181(5) . ?
Ru1 C1A 2.197(4) . ?
Ru1 C2A 2.200(5) . ?
Ru1 C6A 2.200(5) . ?
Ru1 C5A 2.201(5) . ?
Ru1 Cl1 2.4015(11) . ?
Ru2 N7 2.120(3) . ?
Ru2 N6 2.125(3) . ?
Ru2 C11A 2.174(5) . ?
Ru2 C10A 2.175(5) . ?
Ru2 C12A 2.176(4) . ?
Ru2 C7A 2.189(4) . ?
Ru2 C9A 2.189(5) . ?
Ru2 C8A 2.196(5) . ?
Ru2 Cl2 2.3815(10) . ?
N1 C1 1.363(5) . ?
N1 C4 1.386(5) . ?
N1 H1N 0.8800 . ?
N2 C5 1.301(6) . ?
N2 C6 1.434(6) . ?
N3 C12 1.300(6) . ?
N3 C11 1.440(5) . ?
N4 C16 1.361(5) . ?
N4 C13 1.378(5) . ?
N4 H4N 0.8800 . ?
N5 C18 1.365(5) . ?
N5 C21 1.382(6) . ?
N5 H5N 0.8800 . ?
N6 C22 1.302(5) . ?
N6 C23 1.435(5) . ?
N7 C29 1.303(5) . ?
N7 C28 1.430(5) . ?
N8 C33 1.360(5) . ?
N8 C30 1.373(6) . ?
N8 H8N 0.8800 . ?
C1 C2 1.396(6) . ?
C1 C34 1.511(6) . ?
C2 C3 1.387(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(6) . ?
C6 C11 1.398(7) . ?
C7 C8 1.378(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(7) . ?
C10 H10 0.9500 . ?
C12 C13 1.420(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(6) . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.521(6) . ?
C17 C18 1.509(7) . ?
C17 C35 1.534(6) . ?
C17 C36 1.549(6) . ?
C18 C19 1.382(7) . ?
C19 C20 1.379(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.412(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(6) . ?
C23 C28 1.398(6) . ?
C24 C25 1.385(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(6) . ?
C27 H27 0.9500 . ?
C29 C30 1.414(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(6) . ?
C31 C32 1.387(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.507(6) . ?
C34 C37 1.536(6) . ?
C34 C38 1.543(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C1A C2A 1.392(7) . ?
C1A C6A 1.426(6) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.423(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.399(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.427(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.390(6) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C12A 1.388(7) . ?
C7A C8A 1.428(7) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.398(7) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.401(8) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.385(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.417(8) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
F1C C7C 1.333(8) . ?
F2C C7C 1.296(8) . ?
F3C C7C 1.315(8) . ?
F22C C32C 1.273(7) . ?
F23C C32C 1.295(7) . ?
F24C C32C 1.312(8) . ?
C1C C2C 1.392(6) . ?
C1C C6C 1.402(6) . ?
C1C B2 1.633(5) . ?
C2C C3C 1.395(7) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.385(8) . ?
C3C C7C 1.495(8) . ?
C4C C5C 1.386(7) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.394(6) . ?
C5C C8C 1.490(7) . ?
C6C H6C 0.9500 . ?
C8C F5C 1.278(7) . ?
C8C F4D 1.312(7) . ?
C8C F6C 1.340(6) . ?
C8C F4C 1.345(7) . ?
C8C F6D 1.346(7) . ?
C8C F5D 1.392(7) . ?
C9C C10C 1.400(6) . ?
C9C C14C 1.402(6) . ?
C9C B2 1.636(5) . ?
C10C C11C 1.393(7) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.388(7) . ?
C11C C15C 1.495(7) . ?
C12C C13C 1.390(7) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.385(6) . ?
C13C C16C 1.500(6) . ?
C14C H14C 0.9500 . ?
C15C F8C 1.312(7) . ?
C15C F8CA 1.323(8) . ?
C15C F9CA 1.326(8) . ?
C15C F9C 1.332(7) . ?
C15C F7C 1.361(7) . ?
C15C F7CA 1.379(8) . ?
C16C F12E 1.318(8) . ?
C16C F12C 1.321(6) . ?
C16C F11C 1.323(6) . ?
C16C F10E 1.332(8) . ?
C16C F10C 1.343(6) . ?
C16C F11E 1.348(8) . ?
C17C C22C 1.392(4) . ?
C17C C18C 1.393(6) . ?
C17C B2 1.653(5) . ?
C18C C19C 1.392(6) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.375(7) . ?
C19C C23C 1.493(7) . ?
C20C C21C 1.384(7) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.389(6) . ?
C21C C24C 1.491(7) . ?
C22C H22C 0.9500 . ?
C23C F14E 1.302(8) . ?
C23C F13C 1.315(7) . ?
C23C F15C 1.326(6) . ?
C23C F15E 1.339(8) . ?
C23C F14C 1.345(6) . ?
C23C F13E 1.348(7) . ?
C24C F16C 1.276(6) . ?
C24C F17C 1.301(7) . ?
C24C F18E 1.305(7) . ?
C24C F17E 1.306(8) . ?
C24C F18C 1.385(6) . ?
C24C F16E 1.398(7) . ?
C25C C26C 1.401(6) . ?
C25C C30C 1.403(6) . ?
C25C B2 1.640(7) . ?
C26C C27C 1.383(7) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.390(6) . ?
C27C C31C 1.496(7) . ?
C28C C29C 1.372(7) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.395(7) . ?
C29C C32C 1.486(7) . ?
C30C H30C 0.9500 . ?
C31C F19C 1.317(5) . ?
C31C F19E 1.328(9) . ?
C31C F20E 1.329(9) . ?
C31C F20C 1.337(5) . ?
C31C F21C 1.350(6) . ?
C31C F21E 1.353(9) . ?
C1D Cl2D 1.724(9) . ?
C1D Cl1D 1.729(11) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
F4B C8B 1.323(7) . ?
F5B C8B 1.333(8) . ?
F6B C8B 1.327(7) . ?
F16B C24B 1.325(6) . ?
F17B C24B 1.323(7) . ?
F18B C24B 1.332(7) . ?
F19B C31B 1.311(7) . ?
F20B C31B 1.276(7) . ?
F21B C31B 1.371(8) . ?
F22B C32B 1.305(6) . ?
F23B C32B 1.345(6) . ?
F24B C32B 1.324(6) . ?
C1B C6B 1.399(6) . ?
C1B C2B 1.403(6) . ?
C1B B1 1.643(7) . ?
C2B C3B 1.400(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.367(7) . ?
C3B C7B 1.490(7) . ?
C4B C5B 1.390(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.395(6) . ?
C5B C8B 1.506(8) . ?
C6B H6B 0.9500 . ?
C7B F3BA 1.271(7) . ?
C7B F1B 1.282(6) . ?
C7B F2B 1.333(6) . ?
C7B F2BA 1.353(8) . ?
C7B F1BA 1.371(8) . ?
C7B F3B 1.380(6) . ?
C9B C14B 1.396(6) . ?
C9B C10B 1.399(6) . ?
C9B B1 1.639(6) . ?
C10B C11B 1.396(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.378(6) . ?
C11B C15B 1.487(6) . ?
C12B C13B 1.387(6) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.396(6) . ?
C13B C16B 1.483(6) . ?
C14B H14B 0.9500 . ?
C15B F9B 1.278(7) . ?
C15B F7BA 1.293(7) . ?
C15B F9BA 1.297(6) . ?
C15B F7B 1.319(7) . ?
C15B F8B 1.374(7) . ?
C15B F8BA 1.392(7) . ?
C16B F10B 1.293(6) . ?
C16B F12D 1.305(7) . ?
C16B F11B 1.307(7) . ?
C16B F11D 1.311(7) . ?
C16B F10D 1.357(7) . ?
C16B F12B 1.359(7) . ?
C17B C22B 1.398(6) . ?
C17B C18B 1.401(6) . ?
C17B B1 1.640(7) . ?
C18B C19B 1.392(6) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.386(6) . ?
C19B C23B 1.492(6) . ?
C20B C21B 1.385(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.391(7) . ?
C21B C24B 1.495(7) . ?
C22B H22B 0.9500 . ?
C23B F15D 1.294(7) . ?
C23B F13B 1.309(6) . ?
C23B F15B 1.317(6) . ?
C23B F13D 1.326(7) . ?
C23B F14D 1.365(7) . ?
C23B F14B 1.382(6) . ?
C25B C30B 1.394(6) . ?
C25B C26B 1.409(6) . ?
C25B B1 1.650(7) . ?
C26B C27B 1.384(7) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.390(7) . ?
C27B C31B 1.497(7) . ?
C28B C29B 1.379(6) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.394(6) . ?
C29B C32B 1.500(6) . ?
C30B H30B 0.9500 . ?
Cl1E C1E 1.791(12) . ?
Cl1E C1E 1.873(13) 2_677 ?
C1E Cl1E 1.873(13) 2_677 ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1F C6F 1.3899 . ?
C1F C2F 1.3901 . ?
C1F H1FA 0.9600 . ?
C2F C3F 1.3899 . ?
C2F H2FA 0.9601 . ?
C3F C4F 1.3902 . ?
C3F H3FA 0.9597 . ?
C4F C5F 1.3902 . ?
C4F H4FA 0.9601 . ?
C5F C6F 1.3900 . ?
C5F H5FA 0.9600 . ?
C6F H6FA 0.9602 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl1 0.88 2.40 3.143(3) 142.1 .
N4 H4N Cl1 0.88 2.33 3.107(4) 147.7 .
N5 H5N Cl2 0.88 2.45 3.062(3) 127.2 .
N8 H8N Cl2 0.88 2.44 3.067(3) 128.9 .
