#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:11:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180064 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051043.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_7051043
loop_
_publ_author_name
'Benniston, Andrew C.'
'Mackie, Philip R.'
'Farrugia, Louis J.'
'Smith, Graeme'
'Teat, Simon J.'
'McLean, Andrew J.'
_publ_section_title
;
 Detailed photophysical properties of a functionalized ruthenium(II)
 polypyridyl complex: through-space solvent effects
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              458
_journal_paper_doi               10.1039/b007962f
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         '(C52 H42 N10 Ru), 4(B F4)'
_chemical_formula_sum            'C52 H42 B4 F16 N10 Ru'
_chemical_formula_weight         1255.27
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-08-23T13:12:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.5790(10)
_cell_angle_beta                 102.8220(10)
_cell_angle_gamma                105.6210(10)
_cell_formula_units_Z            2
_cell_length_a                   13.10250(10)
_cell_length_b                   13.52270(10)
_cell_length_c                   16.46070(10)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      8
_cell_volume                     2708.33(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/SADABS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Siemens SMART CCD detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6849
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.066
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16321
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         11274
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1095P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                8500
_reflns_number_total             11274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007962f.txt
_cod_data_source_block           compound1
_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_cell_volume        2708.33(3)
_cod_database_code               7051043
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 1.10328(2) 1.36400(2) 0.290054(19) 0.02450(11) Uani 1 1 d . . .
N100 N 1.2304(2) 1.4131(2) 0.39605(19) 0.0247(6) Uani 1 1 d . . .
N110 N 1.1293(3) 1.2255(2) 0.3154(2) 0.0284(7) Uani 1 1 d . . .
N120 N 1.4232(2) 1.4691(2) 0.69874(19) 0.0261(7) Uani 1 1 d . . .
N130 N 1.0817(3) 1.3795(4) 0.9777(3) 0.0510(10) Uani 1 1 d . . .
N140 N 1.2337(3) 0.9569(3) 0.4765(3) 0.0453(10) Uani 1 1 d . . .
N150 N 1.3293(9) 1.0273(5) 0.9168(5) 0.111(3) Uani 1 1 d . . .
N200 N 0.9826(3) 1.3375(3) 0.3543(2) 0.0296(7) Uani 1 1 d . . .
N210 N 0.9655(3) 1.3009(2) 0.19288(19) 0.0277(7) Uani 1 1 d . . .
N300 N 1.0959(3) 1.5084(3) 0.26390(19) 0.0306(7) Uani 1 1 d . . .
N310 N 1.2132(3) 1.3970(3) 0.2163(2) 0.0295(7) Uani 1 1 d . . .
C1 C 1.4794(3) 1.4829(3) 0.6294(2) 0.0297(8) Uani 1 1 d . . .
H1A H 1.5245 1.4365 0.6302 0.036 Uiso 1 1 calc R . .
H1B H 1.5266 1.5537 0.6372 0.036 Uiso 1 1 calc R . .
C2 C 1.2117(4) 0.9534(4) 0.3852(3) 0.0509(12) Uani 1 1 d . . .
H2A H 1.1519 0.8919 0.3579 0.061 Uiso 1 1 calc R . .
H2B H 1.2761 0.9494 0.3668 0.061 Uiso 1 1 calc R . .
C101 C 1.2670(3) 1.3368(3) 0.4308(2) 0.0250(7) Uani 1 1 d . . .
C102 C 1.3492(3) 1.3595(3) 0.5049(2) 0.0270(8) Uani 1 1 d . . .
H102 H 1.3734 1.3063 0.5271 0.032 Uiso 1 1 calc R . .
C103 C 1.3954(3) 1.4599(3) 0.5460(2) 0.0239(7) Uani 1 1 d . . .
C104 C 1.3610(3) 1.5380(3) 0.5090(2) 0.0278(8) Uani 1 1 d . . .
H104 H 1.3928 1.6070 0.5336 0.033 Uiso 1 1 calc R . .
C105 C 1.2792(3) 1.5119(3) 0.4355(2) 0.0259(8) Uani 1 1 d . . .
H105 H 1.2562 1.5648 0.4116 0.031 Uiso 1 1 calc R . .
C111 C 1.2117(3) 1.2323(3) 0.3842(2) 0.0287(8) Uani 1 1 d . . .
C112 C 1.2392(4) 1.1448(3) 0.4073(3) 0.0358(9) Uani 1 1 d . . .
H112 H 1.2959 1.1506 0.4544 0.043 Uiso 1 1 calc R . .
C113 C 1.1820(3) 1.0492(3) 0.3600(3) 0.0360(9) Uani 1 1 d . . .
C114 C 1.0991(4) 1.0420(3) 0.2907(3) 0.0434(11) Uani 1 1 d . . .
H114 H 1.0595 0.9780 0.2582 0.052 Uiso 1 1 calc R . .
C115 C 1.0755(4) 1.1317(3) 0.2701(3) 0.0383(10) Uani 1 1 d . . .
H115 H 1.0197 1.1268 0.2225 0.046 Uiso 1 1 calc R . .
C121 C 1.4118(3) 1.3830(3) 0.7344(3) 0.0354(9) Uani 1 1 d . . .
H121 H 1.4440 1.3337 0.7185 0.043 Uiso 1 1 calc R . .
C122 C 1.3530(4) 1.3657(3) 0.7945(3) 0.0389(10) Uani 1 1 d . . .
H122 H 1.3471 1.3058 0.8194 0.047 Uiso 1 1 calc R . .
C123 C 1.3031(3) 1.4372(3) 0.8178(2) 0.0316(9) Uani 1 1 d . . .
C124 C 1.3206(4) 1.5277(4) 0.7815(3) 0.0445(11) Uani 1 1 d . . .
H124 H 1.2910 1.5792 0.7971 0.053 Uiso 1 1 calc R . .
C125 C 1.3805(4) 1.5419(4) 0.7234(3) 0.0424(11) Uani 1 1 d . . .
H125 H 1.3919 1.6034 0.7005 0.051 Uiso 1 1 calc R . .
C131 C 1.1193(4) 1.3073(5) 0.9484(3) 0.0567(14) Uani 1 1 d . . .
H131 H 1.0956 1.2416 0.9632 0.068 Uiso 1 1 calc R . .
C132 C 1.1917(4) 1.3209(4) 0.8971(3) 0.0441(11) Uani 1 1 d . . .
H132 H 1.2136 1.2655 0.8776 0.053 Uiso 1 1 calc R . .
C133 C 1.2302(3) 1.4177(3) 0.8757(2) 0.0343(9) Uani 1 1 d . . .
C134 C 1.1918(4) 1.4950(4) 0.9076(3) 0.0420(10) Uani 1 1 d . . .
H134 H 1.2154 1.5622 0.8957 0.050 Uiso 1 1 calc R . .
C135 C 1.1192(4) 1.4717(4) 0.9565(3) 0.0487(12) Uani 1 1 d . . .
H135 H 1.0945 1.5250 0.9762 0.058 Uiso 1 1 calc R . .
C141 C 1.1494(4) 0.9426(4) 0.5125(4) 0.0520(13) Uani 1 1 d . . .
H141 H 1.0782 0.9233 0.4786 0.062 Uiso 1 1 calc R . .
C142 C 1.1663(4) 0.9557(4) 0.5975(4) 0.0540(13) Uani 1 1 d . . .
H142 H 1.1069 0.9446 0.6214 0.065 Uiso 1 1 calc R . .
C143 C 1.2719(4) 0.9857(3) 0.6487(4) 0.0519(13) Uani 1 1 d . . .
C144 C 1.3574(4) 0.9967(4) 0.6101(4) 0.0539(13) Uani 1 1 d . . .
H144 H 1.4291 1.0137 0.6428 0.065 Uiso 1 1 calc R . .
C145 C 1.3368(4) 0.9826(4) 0.5247(4) 0.0537(13) Uani 1 1 d . . .
H145 H 1.3947 0.9908 0.4993 0.064 Uiso 1 1 calc R . .
C151 C 1.4002(9) 1.0042(6) 0.8802(5) 0.107(3) Uani 1 1 d . . .
H151 H 1.4635 0.9965 0.9145 0.128 Uiso 1 1 calc R . .
C152 C 1.3879(7) 0.9902(5) 0.7930(4) 0.082(2) Uani 1 1 d . . .
H152 H 1.4408 0.9729 0.7701 0.098 Uiso 1 1 calc R . .
C153 C 1.2920(6) 1.0033(4) 0.7408(4) 0.0654(16) Uani 1 1 d . . .
C154 C 1.2177(7) 1.0298(5) 0.7804(5) 0.084(2) Uani 1 1 d . . .
H154 H 1.1540 1.0397 0.7487 0.101 Uiso 1 1 calc R . .
C155 C 1.2396(9) 1.0413(5) 0.8671(6) 0.100(3) Uani 1 1 d . . .
H155 H 1.1895 1.0599 0.8926 0.120 Uiso 1 1 calc R . .
C201 C 0.8783(3) 1.2982(3) 0.3052(2) 0.0289(8) Uani 1 1 d . . .
C202 C 0.7889(4) 1.2775(3) 0.3405(3) 0.0350(9) Uani 1 1 d . . .
H202 H 0.7181 1.2519 0.3059 0.042 Uiso 1 1 calc R . .
C203 C 0.8056(4) 1.2950(3) 0.4267(3) 0.0391(10) Uani 1 1 d . . .
H203 H 0.7465 1.2812 0.4510 0.047 Uiso 1 1 calc R . .
C204 C 0.9118(4) 1.3335(4) 0.4764(3) 0.0424(11) Uani 1 1 d . . .
H204 H 0.9254 1.3458 0.5347 0.051 Uiso 1 1 calc R . .
C205 C 0.9970(4) 1.3533(4) 0.4380(3) 0.0375(9) Uani 1 1 d . . .
H205 H 1.0681 1.3790 0.4719 0.045 Uiso 1 1 calc R . .
C211 C 0.8682(3) 1.2781(3) 0.2149(2) 0.0284(8) Uani 1 1 d . . .
C212 C 0.7704(3) 1.2374(3) 0.1538(3) 0.0366(9) Uani 1 1 d . . .
H212 H 0.7044 1.2225 0.1692 0.044 Uiso 1 1 calc R . .
C213 C 0.7702(4) 1.2188(4) 0.0704(3) 0.0434(11) Uani 1 1 d . . .
H213 H 0.7047 1.1912 0.0292 0.052 Uiso 1 1 calc R . .
C214 C 0.8689(4) 1.2418(4) 0.0491(3) 0.0403(10) Uani 1 1 d . . .
H214 H 0.8709 1.2299 -0.0069 0.048 Uiso 1 1 calc R . .
C215 C 0.9642(4) 1.2826(3) 0.1112(3) 0.0376(9) Uani 1 1 d . . .
H215 H 1.0304 1.2981 0.0961 0.045 Uiso 1 1 calc R . .
C301 C 1.1617(3) 1.5530(3) 0.2154(2) 0.0339(9) Uani 1 1 d . . .
C302 C 1.1635(4) 1.6498(4) 0.1920(3) 0.0476(12) Uani 1 1 d . . .
H302 H 1.2098 1.6795 0.1594 0.057 Uiso 1 1 calc R . .
C303 C 1.0960(5) 1.7011(4) 0.2177(3) 0.0552(14) Uani 1 1 d . . .
H303 H 1.0958 1.7657 0.2023 0.066 Uiso 1 1 calc R . .
C304 C 1.0288(4) 1.6564(4) 0.2662(3) 0.0489(12) Uani 1 1 d . . .
H304 H 0.9829 1.6902 0.2842 0.059 Uiso 1 1 calc R . .
C305 C 1.0307(4) 1.5601(3) 0.2881(3) 0.0373(10) Uani 1 1 d . . .
H305 H 0.9849 1.5299 0.3209 0.045 Uiso 1 1 calc R . .
C311 C 1.2300(3) 1.4923(3) 0.1905(2) 0.0333(9) Uani 1 1 d . . .
C312 C 1.3035(4) 1.5230(4) 0.1422(3) 0.0444(11) Uani 1 1 d . . .
H312 H 1.3153 1.5885 0.1257 0.053 Uiso 1 1 calc R . .
C313 C 1.3595(4) 1.4578(4) 0.1182(3) 0.0488(12) Uani 1 1 d . . .
H313 H 1.4077 1.4780 0.0847 0.059 Uiso 1 1 calc R . .
C314 C 1.3430(4) 1.3626(4) 0.1447(3) 0.0458(11) Uani 1 1 d . . .
H314 H 1.3799 1.3171 0.1295 0.055 Uiso 1 1 calc R . .
C315 C 1.2704(3) 1.3354(4) 0.1943(3) 0.0371(9) Uani 1 1 d . . .
H315 H 1.2608 1.2714 0.2132 0.045 Uiso 1 1 calc R . .
B1 B 0.6049(5) 0.2257(4) 0.6190(4) 0.0442(12) Uani 1 1 d . . .
F11 F 0.5091(4) 0.2020(4) 0.5567(3) 0.1086(15) Uani 1 1 d . . .
F12 F 0.6056(3) 0.1452(2) 0.6639(3) 0.0748(10) Uani 1 1 d . . .
F13 F 0.6053(3) 0.3109(2) 0.6723(2) 0.0694(9) Uani 1 1 d . . .
F14 F 0.6975(3) 0.2515(2) 0.5888(2) 0.0603(8) Uani 1 1 d . . .
B2 B 0.8600(4) 0.7811(4) 0.3968(4) 0.0416(12) Uani 1 1 d . . .
F21 F 0.9125(2) 0.8214(2) 0.48153(19) 0.0607(8) Uani 1 1 d . . .
F22 F 0.9246(3) 0.8316(2) 0.3473(2) 0.0602(8) Uani 1 1 d . . .
F23 F 0.8495(2) 0.6756(2) 0.38439(19) 0.0544(7) Uani 1 1 d . . .
F24 F 0.7581(2) 0.7962(2) 0.3785(2) 0.0586(8) Uani 1 1 d . . .
B3 B 0.5473(5) 0.8202(4) 0.6912(4) 0.043(3) Uiso 0.576(7) 1 d PD . .
F31 F 0.6467(4) 0.8540(4) 0.7511(3) 0.077(2) Uiso 0.576(7) 1 d PD . .
F32 F 0.5427(6) 0.8960(5) 0.6400(4) 0.094(2) Uiso 0.576(7) 1 d PD . .
F33 F 0.4627(6) 0.8050(6) 0.7302(5) 0.127(4) Uiso 0.576(7) 1 d PD . .
F34 F 0.5409(5) 0.7287(4) 0.6438(4) 0.0705(19) Uiso 0.576(7) 1 d PD . .
B3A B 0.5198(6) 0.8068(5) 0.6842(4) 0.065(5) Uiso 0.424(7) 1 d PD . .
F31A F 0.4275(6) 0.7853(7) 0.6181(5) 0.104(4) Uiso 0.424(7) 1 d PD . .
F32A F 0.4873(6) 0.7963(5) 0.7585(4) 0.052(2) Uiso 0.424(7) 1 d PD . .
F33A F 0.5779(6) 0.7381(5) 0.6714(5) 0.069(3) Uiso 0.424(7) 1 d PD . .
F34A F 0.5839(6) 0.9075(5) 0.6876(5) 0.074(3) Uiso 0.424(7) 1 d PD . .
B4 B 0.4911(3) 0.7129(3) 1.0060(3) 0.0580(15) Uiso 1 1 d D . .
F41 F 0.4708(9) 0.6026(4) 0.9901(6) 0.109(4) Uiso 0.467(13) 1 d PD . .
F42 F 0.4623(6) 0.7419(7) 0.9295(4) 0.077(3) Uiso 0.467(13) 1 d PD . .
F43 F 0.4252(9) 0.7274(7) 1.0562(6) 0.110(4) Uiso 0.467(13) 1 d PD . .
F44 F 0.5984(5) 0.7537(9) 1.0445(6) 0.149(6) Uiso 0.467(13) 1 d PD . .
F41A F 0.6014(3) 0.7244(5) 1.0220(4) 0.056(2) Uiso 0.533(13) 1 d PD . .
F42A F 0.4291(7) 0.6225(6) 0.9612(5) 0.145(5) Uiso 0.533(13) 1 d PD . .
F43A F 0.4673(7) 0.7321(6) 1.0819(4) 0.090(3) Uiso 0.533(13) 1 d PD . .
F44A F 0.4752(6) 0.7951(7) 0.9617(6) 0.099(3) Uiso 0.533(13) 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
N100 Ru1 N110 79.26(12) . . ?
N100 Ru1 N210 172.33(12) . . ?
N110 Ru1 N210 95.98(13) . . ?
N100 Ru1 N300 97.17(12) . . ?
N110 Ru1 N300 173.31(13) . . ?
N210 Ru1 N300 88.14(12) . . ?
N100 Ru1 N200 95.03(12) . . ?
N110 Ru1 N200 89.39(12) . . ?
N210 Ru1 N200 78.82(13) . . ?
N300 Ru1 N200 96.59(13) . . ?
N100 Ru1 N310 89.84(12) . . ?
N110 Ru1 N310 95.47(13) . . ?
N210 Ru1 N310 96.64(12) . . ?
N300 Ru1 N310 78.78(13) . . ?
N200 Ru1 N310 173.69(12) . . ?
C105 N100 C101 117.6(3) . . ?
C105 N100 Ru1 126.9(2) . . ?
C101 N100 Ru1 115.5(3) . . ?
C115 N110 C111 118.1(3) . . ?
C115 N110 Ru1 126.7(3) . . ?
C111 N110 Ru1 115.2(2) . . ?
C121 N120 C125 119.7(3) . . ?
C121 N120 C1 120.6(3) . . ?
C125 N120 C1 119.7(3) . . ?
C131 N130 C135 115.0(4) . . ?
C141 N140 C145 120.1(5) . . ?
C141 N140 C2 118.8(4) . . ?
C145 N140 C2 120.9(5) . . ?
C151 N150 C155 117.3(8) . . ?
C205 N200 C201 118.0(3) . . ?
C205 N200 Ru1 126.7(3) . . ?
C201 N200 Ru1 115.3(3) . . ?
C215 N210 C211 118.6(3) . . ?
C215 N210 Ru1 125.5(3) . . ?
C211 N210 Ru1 115.8(3) . . ?
C305 N300 C301 118.1(4) . . ?
C305 N300 Ru1 126.2(3) . . ?
C301 N300 Ru1 115.7(3) . . ?
C315 N310 C311 118.2(3) . . ?
C315 N310 Ru1 126.2(3) . . ?
C311 N310 Ru1 115.6(3) . . ?
N120 C1 C103 109.7(3) . . ?
N140 C2 C113 110.3(4) . . ?
N100 C101 C102 121.1(3) . . ?
N100 C101 C111 114.6(3) . . ?
C102 C101 C111 124.3(3) . . ?
C103 C102 C101 120.7(3) . . ?
C102 C103 C104 118.1(3) . . ?
C102 C103 C1 120.4(3) . . ?
C104 C103 C1 121.5(3) . . ?
C105 C104 C103 119.1(4) . . ?
N100 C105 C104 123.3(3) . . ?
N110 C111 C112 121.0(4) . . ?
N110 C111 C101 115.4(3) . . ?
C112 C111 C101 123.6(4) . . ?
C113 C112 C111 119.6(4) . . ?
C114 C113 C112 119.5(4) . . ?
C114 C113 C2 120.7(4) . . ?
C112 C113 C2 119.8(4) . . ?
C113 C114 C115 118.5(4) . . ?
N110 C115 C114 123.2(4) . . ?
N120 C121 C122 121.2(4) . . ?
C121 C122 C123 120.1(4) . . ?
C122 C123 C124 116.7(4) . . ?
C122 C123 C133 122.2(4) . . ?
C124 C123 C133 121.0(4) . . ?
C125 C124 C123 120.9(4) . . ?
N120 C125 C124 121.1(4) . . ?
N130 C131 C132 125.4(5) . . ?
C133 C132 C131 118.8(5) . . ?
C132 C133 C134 116.1(4) . . ?
C132 C133 C123 122.0(4) . . ?
C134 C133 C123 121.8(4) . . ?
C135 C134 C133 119.8(4) . . ?
N130 C135 C134 125.0(5) . . ?
N140 C141 C142 121.2(5) . . ?
C141 C142 C143 120.0(5) . . ?
C142 C143 C144 117.8(5) . . ?
C142 C143 C153 120.8(6) . . ?
C144 C143 C153 121.4(5) . . ?
C145 C144 C143 120.3(5) . . ?
N140 C145 C144 120.7(5) . . ?
N150 C151 C152 124.7(10) . . ?
C151 C152 C153 117.6(8) . . ?
C154 C153 C152 117.4(7) . . ?
C154 C153 C143 122.1(6) . . ?
C152 C153 C143 120.5(6) . . ?
C155 C154 C153 119.2(8) . . ?
N150 C155 C154 123.7(9) . . ?
N200 C201 C202 121.2(4) . . ?
N200 C201 C211 115.4(3) . . ?
C202 C201 C211 123.4(4) . . ?
C203 C202 C201 119.8(4) . . ?
C202 C203 C204 118.7(4) . . ?
C205 C204 C203 118.9(4) . . ?
N200 C205 C204 123.3(4) . . ?
N210 C211 C212 120.3(4) . . ?
N210 C211 C201 114.6(3) . . ?
C212 C211 C201 125.1(4) . . ?
C213 C212 C211 120.4(4) . . ?
C212 C213 C214 118.8(4) . . ?
C215 C214 C213 119.3(4) . . ?
N210 C215 C214 122.6(4) . . ?
N300 C301 C302 121.6(4) . . ?
N300 C301 C311 115.4(3) . . ?
C302 C301 C311 123.0(4) . . ?
C303 C302 C301 119.1(5) . . ?
C304 C303 C302 119.6(4) . . ?
C303 C304 C305 118.9(5) . . ?
N300 C305 C304 122.7(4) . . ?
N310 C311 C312 120.3(4) . . ?
N310 C311 C301 114.5(3) . . ?
C312 C311 C301 125.2(4) . . ?
C313 C312 C311 120.7(4) . . ?
C314 C313 C312 118.8(4) . . ?
C313 C314 C315 118.8(4) . . ?
N310 C315 C314 123.1(4) . . ?
F12 B1 F14 110.0(4) . . ?
F12 B1 F11 110.3(5) . . ?
F14 B1 F11 113.2(5) . . ?
F12 B1 F13 108.5(5) . . ?
F14 B1 F13 108.8(4) . . ?
F11 B1 F13 105.9(4) . . ?
F24 B2 F22 111.6(4) . . ?
F24 B2 F23 110.0(4) . . ?
F22 B2 F23 109.4(4) . . ?
F24 B2 F21 108.7(4) . . ?
F22 B2 F21 108.3(4) . . ?
F23 B2 F21 108.8(4) . . ?
F34A B3 F33A 131.7(7) . . ?
F34A B3 F33 111.2(6) . . ?
F33A B3 F33 116.8(6) . . ?
F34A B3 F34 134.3(6) . . ?
F33A B3 F34 23.9(4) . . ?
F33 B3 F34 110.2(4) . . ?
F34A B3 F31 73.6(5) . . ?
F33A B3 F31 85.7(5) . . ?
F33 B3 F31 109.9(4) . . ?
F34 B3 F31 109.3(4) . . ?
F34A B3 F32 36.5(4) . . ?
F33A B3 F32 122.9(6) . . ?
F33 B3 F32 109.9(4) . . ?
F34 B3 F32 109.8(4) . . ?
F31 B3 F32 107.8(4) . . ?
F34A B3 F32A 116.0(6) . . ?
F33A B3 F32A 107.2(5) . . ?
F33 B3 F32A 21.2(4) . . ?
F34 B3 F32A 109.6(5) . . ?
F31 B3 F32A 90.9(5) . . ?
F32 B3 F32A 127.0(5) . . ?
F34A B3 F31A 103.7(5) . . ?
F33A B3 F31A 96.6(5) . . ?
F33 B3 F31A 70.5(5) . . ?
F34 B3 F31A 72.9(5) . . ?
F31 B3 F31A 177.2(5) . . ?
F32 B3 F31A 69.6(4) . . ?
F32A B3 F31A 89.9(5) . . ?
B3 F31 F34A 46.5(3) . . ?
B3 F31 B3A 5.2(4) . . ?
F34A F31 B3A 50.4(3) . . ?
F34A F32 B3 56.8(6) . . ?
F34A F32 B3A 68.4(5) . . ?
B3 F32 B3A 13.7(4) . . ?
F34A F32 F31A 116.4(7) . . ?
B3 F32 F31A 63.0(4) . . ?
B3A F32 F31A 49.7(3) . . ?
F32A F33 B3A 101.3(11) . . ?
F32A F33 B3 92.5(9) . . ?
B3A F33 B3 12.6(4) . . ?
F32A F33 F31A 145.3(13) . . ?
B3A F33 F31A 50.9(4) . . ?
B3 F33 F31A 62.6(4) . . ?
F33A F34 B3A 83.5(8) . . ?
F33A F34 B3 71.8(8) . . ?
B3A F34 B3 14.5(4) . . ?
F33 B3A F34 129.5(8) . . ?
F33 B3A F33A 127.9(7) . . ?
F34 B3A F33A 23.9(4) . . ?
F33 B3A F31A 87.9(6) . . ?
F34 B3A F31A 85.1(5) . . ?
F33A B3A F31A 109.0(4) . . ?
F33 B3A F34A 109.9(7) . . ?
F34 B3A F34A 119.7(6) . . ?
F33A B3A F34A 109.9(4) . . ?
F31A B3A F34A 109.1(4) . . ?
F33 B3A F32A 22.6(5) . . ?
F34 B3A F32A 120.6(6) . . ?
F33A B3A F32A 110.4(4) . . ?
F31A B3A F32A 108.7(4) . . ?
F34A B3A F32A 109.7(4) . . ?
F33 B3A F32 118.1(7) . . ?
F34 B3A F32 108.7(6) . . ?
F33A B3A F32 113.7(6) . . ?
F31A B3A F32 76.7(5) . . ?
F34A B3A F32 33.6(4) . . ?
F32A B3A F32 130.6(6) . . ?
F33 B3A F31 102.1(6) . . ?
F34 B3A F31 95.5(5) . . ?
F33A B3A F31 72.4(4) . . ?
F31A B3A F31 166.1(5) . . ?
F34A B3A F31 58.6(4) . . ?
F32A B3A F31 83.0(4) . . ?
F32 B3A F31 89.9(5) . . ?
B3A F31A B3 6.8(3) . . ?
B3A F31A F32 53.5(3) . . ?
B3 F31A F32 47.4(3) . . ?
B3A F31A F33 41.2(3) . . ?
B3 F31A F33 46.8(3) . . ?
F32 F31A F33 79.3(4) . . ?
F33 F32A B3A 56.0(8) . . ?
F33 F32A B3 66.3(8) . . ?
B3A F32A B3 12.9(4) . . ?
F34 F33A B3 84.3(8) . . ?
F34 F33A B3A 72.7(8) . . ?
B3 F33A B3A 14.5(4) . . ?
F32 F34A B3 86.7(7) . . ?
F32 F34A B3A 78.0(6) . . ?
B3 F34A B3A 11.9(4) . . ?
F32 F34A F31 141.2(8) . . ?
B3 F34A F31 59.9(4) . . ?
B3A F34A F31 71.0(4) . . ?
F42A B4 F44 135.0(6) . . ?
F42A B4 F42 79.4(5) . . ?
F44 B4 F42 113.4(4) . . ?
F42A B4 F43 99.3(6) . . ?
F44 B4 F43 112.8(4) . . ?
F42 B4 F43 112.5(4) . . ?
F42A B4 F41A 113.6(4) . . ?
F44 B4 F41A 22.7(5) . . ?
F42 B4 F41A 106.2(5) . . ?
F43 B4 F41A 132.9(5) . . ?
F42A B4 F43A 113.3(4) . . ?
F44 B4 F43A 89.1(6) . . ?
F42 B4 F43A 133.9(5) . . ?
F43 B4 F43A 25.4(5) . . ?
F41A B4 F43A 107.7(4) . . ?
F42A B4 F44A 110.3(4) . . ?
F44 B4 F44A 99.1(5) . . ?
F42 B4 F44A 34.1(4) . . ?
F43 B4 F44A 92.9(5) . . ?
F41A B4 F44A 105.3(4) . . ?
F43A B4 F44A 106.1(4) . . ?
F42A B4 F41 31.8(5) . . ?
F44 B4 F41 106.6(4) . . ?
F42 B4 F41 105.4(4) . . ?
F43 B4 F41 105.3(4) . . ?
F41A B4 F41 88.8(5) . . ?
F43A B4 F41 105.6(5) . . ?
F44A B4 F41 139.2(5) . . ?
F42A F41 B4 66.1(4) . . ?
F44A F42 B4 77.0(4) . . ?
F44A F42 F42A 121.7(6) . . ?
B4 F42 F42A 49.5(3) . . ?
F43A F43 B4 78.8(6) . . ?
F41A F44 B4 81.4(7) . . ?
F44 F41A B4 75.9(6) . . ?
F41 F42A B4 82.1(6) . . ?
F41 F42A F42 122.8(8) . . ?
B4 F42A F42 51.0(3) . . ?
F43 F43A B4 75.8(6) . . ?
F42 F44A B4 68.9(4) . . ?
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 N100 2.047(3) . ?
Ru1 N110 2.049(3) . ?
Ru1 N210 2.053(3) . ?
Ru1 N300 2.056(3) . ?
Ru1 N200 2.060(3) . ?
Ru1 N310 2.064(3) . ?
N100 C105 1.353(5) . ?
N100 C101 1.364(4) . ?
N110 C115 1.340(5) . ?
N110 C111 1.359(5) . ?
N120 C121 1.333(5) . ?
N120 C125 1.334(5) . ?
N120 C1 1.488(5) . ?
N130 C131 1.310(7) . ?
N130 C135 1.317(7) . ?
N140 C141 1.343(6) . ?
N140 C145 1.342(6) . ?
N140 C2 1.461(7) . ?
N150 C151 1.304(12) . ?
N150 C155 1.343(11) . ?
N200 C205 1.341(5) . ?
N200 C201 1.360(5) . ?
N210 C215 1.343(5) . ?
N210 C211 1.365(5) . ?
N300 C305 1.344(5) . ?
N300 C301 1.358(5) . ?
N310 C315 1.340(5) . ?
N310 C311 1.367(5) . ?
C1 C103 1.506(5) . ?
C2 C113 1.512(6) . ?
C101 C102 1.387(5) . ?
C101 C111 1.462(5) . ?
C102 C103 1.377(5) . ?
C103 C104 1.388(5) . ?
C104 C105 1.375(5) . ?
C111 C112 1.383(5) . ?
C112 C113 1.378(6) . ?
C113 C114 1.366(6) . ?
C114 C115 1.380(6) . ?
C121 C122 1.380(6) . ?
C122 C123 1.379(6) . ?
C123 C124 1.390(6) . ?
C123 C133 1.483(5) . ?
C124 C125 1.359(6) . ?
C131 C132 1.391(7) . ?
C132 C133 1.375(6) . ?
C133 C134 1.390(6) . ?
C134 C135 1.367(6) . ?
C141 C142 1.357(8) . ?
C142 C143 1.384(7) . ?
C143 C144 1.387(8) . ?
C143 C153 1.469(8) . ?
C144 C145 1.359(8) . ?
C151 C152 1.400(10) . ?
C152 C153 1.419(9) . ?
C153 C154 1.391(9) . ?
C154 C155 1.379(10) . ?
C201 C202 1.392(5) . ?
C201 C211 1.460(5) . ?
C202 C203 1.378(6) . ?
C203 C204 1.383(7) . ?
C204 C205 1.377(6) . ?
C211 C212 1.385(6) . ?
C212 C213 1.374(6) . ?
C213 C214 1.375(7) . ?
C214 C215 1.371(6) . ?
C301 C302 1.390(6) . ?
C301 C311 1.465(6) . ?
C302 C303 1.376(8) . ?
C303 C304 1.370(8) . ?
C304 C305 1.384(6) . ?
C311 C312 1.382(6) . ?
C312 C313 1.375(7) . ?
C313 C314 1.369(7) . ?
C314 C315 1.382(6) . ?
B1 F12 1.363(6) . ?
B1 F14 1.382(6) . ?
B1 F11 1.375(7) . ?
B1 F13 1.390(6) . ?
B2 F24 1.376(6) . ?
B2 F22 1.389(6) . ?
B2 F23 1.390(6) . ?
B2 F21 1.403(6) . ?
B3 F34A 1.160(9) . ?
B3 F33A 1.319(9) . ?
B3 F33 1.377(5) . ?
B3 F34 1.381(5) . ?
B3 F31 1.383(5) . ?
B3 F32 1.384(5) . ?
B3 F32A 1.502(8) . ?
B3 F31A 1.676(8) . ?
F31 F34A 1.534(9) . ?
F31 B3A 1.699(9) . ?
F32 F34A 0.824(9) . ?
F32 B3A 1.456(9) . ?
F32 F31A 1.762(10) . ?
F33 F32A 0.545(10) . ?
F33 B3A 1.173(9) . ?
F33 F31A 1.780(11) . ?
F34 F33A 0.563(9) . ?
F34 B3A 1.326(9) . ?
B3A F33A 1.381(5) . ?
B3A F31A 1.381(5) . ?
B3A F34A 1.384(5) . ?
B3A F32A 1.387(5) . ?
B4 F42A 1.323(5) . ?
B4 F44 1.347(5) . ?
B4 F42 1.353(5) . ?
B4 F43 1.359(5) . ?
B4 F41A 1.373(5) . ?
B4 F43A 1.375(5) . ?
B4 F44A 1.413(5) . ?
B4 F41 1.434(5) . ?
F41 F42A 0.762(11) . ?
F42 F44A 0.812(9) . ?
F42 F42A 1.711(9) . ?
F43 F43A 0.600(12) . ?
F44 F41A 0.536(13) . ?
