#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180148 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104580.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_7104580
loop_
_publ_author_name
'Fantauzzi, Simone'
'Gallo, Emma'
'Caselli, Alessandro'
'Ragaini, Fabio'
'Casati, Nicola'
'Macchi, Piero'
'Cenini, Sergio'
_publ_section_title
;
 The key intermediate in the amination of saturated C-H bonds:
 synthesis, X-ray characterization and catalytic activity of
 Ru(TPP)(NAr)(2) (Ar = 3,5-(CF(3))(2)C(6)H(3)).
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3952
_journal_page_last               3954
_journal_paper_doi               10.1039/b903238j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C60 H34 F12 N6 Ru'
_chemical_formula_sum            'C60 H34 F12 N6 Ru'
_chemical_formula_weight         1168.00
_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                107.893(2)
_cell_angle_beta                 104.084(2)
_cell_angle_gamma                93.677(2)
_cell_formula_units_Z            2
_cell_length_a                   11.961(2)
_cell_length_b                   13.080(2)
_cell_length_c                   17.084(3)
_cell_measurement_reflns_used    2313
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      2.4
_cell_volume                     2439.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART-ApexII'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19912
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         7010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+0.8982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                4412
_reflns_number_total             7010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903238j.txt
_cod_data_source_block           complex1
_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_database_code               7104580
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
C11 C 0.3159(4) 0.5350(4) 0.7925(3) 0.0207(13) Uani 1 1 d . . .
C12 C 0.4367(4) 0.5466(4) 0.8167(3) 0.0224(13) Uani 1 1 d . . .
C13 C 0.5067(5) 0.4809(4) 0.8558(3) 0.0261(14) Uani 1 1 d . . .
H13 H 0.4788 0.4221 0.8691 0.031 Uiso 1 1 calc R . .
C14 C 0.6194(5) 0.5188(4) 0.8700(3) 0.0266(14) Uani 1 1 d . . .
H14 H 0.6830 0.4921 0.8962 0.032 Uiso 1 1 calc R . .
C15 C 0.6248(5) 0.6073(4) 0.8377(3) 0.0214(13) Uani 1 1 d . . .
C21 C 0.7260(4) 0.6663(4) 0.8374(3) 0.0214(13) Uani 1 1 d . . .
C22 C 0.7301(5) 0.7513(4) 0.8030(3) 0.0234(13) Uani 1 1 d . . .
C23 C 0.8348(5) 0.8077(4) 0.7986(3) 0.0277(14) Uani 1 1 d . . .
H23 H 0.9104 0.7942 0.8172 0.033 Uiso 1 1 calc R . .
C24 C 0.8033(5) 0.8831(5) 0.7627(4) 0.0335(15) Uani 1 1 d . . .
H24 H 0.8530 0.9309 0.7514 0.040 Uiso 1 1 calc R . .
C25 C 0.6790(4) 0.8768(4) 0.7449(3) 0.0202(13) Uani 1 1 d . . .
C31 C 0.6132(5) 0.9426(4) 0.7074(3) 0.0249(14) Uani 1 1 d . . .
C32 C 0.4914(5) 0.9301(4) 0.6834(3) 0.0232(13) Uani 1 1 d . . .
C33 C 0.4218(5) 1.0010(4) 0.6487(3) 0.0277(14) Uani 1 1 d . . .
H33 H 0.4500 1.0623 0.6388 0.033 Uiso 1 1 calc R . .
C34 C 0.3096(5) 0.9623(4) 0.6338(3) 0.0294(14) Uani 1 1 d . . .
H34 H 0.2461 0.9909 0.6096 0.035 Uiso 1 1 calc R . .
C35 C 0.3036(4) 0.8695(4) 0.6611(3) 0.0225(13) Uani 1 1 d . . .
C41 C 0.2028(4) 0.8085(4) 0.6599(3) 0.0203(13) Uani 1 1 d . . .
C42 C 0.1980(4) 0.7235(4) 0.6921(3) 0.0211(13) Uani 1 1 d . . .
C43 C 0.0938(5) 0.6671(4) 0.6959(3) 0.0280(14) Uani 1 1 d . . .
H43 H 0.0182 0.6799 0.6764 0.034 Uiso 1 1 calc R . .
C44 C 0.1249(4) 0.5924(4) 0.7328(3) 0.0272(14) Uani 1 1 d . . .
H44 H 0.0741 0.5443 0.7431 0.033 Uiso 1 1 calc R . .
C45 C 0.2487(4) 0.5988(4) 0.7538(3) 0.0220(13) Uani 1 1 d . . .
C2 C 0.5460(3) 0.9387(2) 0.90210(19) 0.0234(13) Uani 1 1 d G . .
C52 C 0.5147(2) 1.0358(3) 0.89298(19) 0.0260(13) Uani 1 1 d G . .
H52 H 0.4478 1.0351 0.8513 0.031 Uiso 1 1 calc R . .
C53 C 0.5833(3) 1.1339(2) 0.9461(2) 0.0305(14) Uani 1 1 d G . .
C54 C 0.6834(3) 1.1349(2) 1.0084(2) 0.0319(15) Uani 1 1 d G . .
H54 H 0.7293 1.2006 1.0439 0.038 Uiso 1 1 calc R . .
C55 C 0.7147(2) 1.0379(3) 1.01749(19) 0.0287(14) Uani 1 1 d G . .
C56 C 0.6460(3) 0.9397(2) 0.9644(2) 0.0272(14) Uani 1 1 d G . .
H56 H 0.6670 0.8748 0.9705 0.033 Uiso 1 1 calc R . .
C1 C 0.5469(4) 0.6317(4) 0.5934(3) 0.0248(13) Uani 1 1 d . . .
C62 C 0.6369(5) 0.5683(4) 0.6010(3) 0.0258(13) Uani 1 1 d . . .
H62 H 0.6531 0.5407 0.6459 0.031 Uiso 1 1 calc R . .
C63 C 0.7017(4) 0.5464(4) 0.5422(3) 0.0258(14) Uani 1 1 d . . .
C64 C 0.6786(5) 0.5863(4) 0.4744(4) 0.0314(14) Uani 1 1 d . . .
H64 H 0.7202 0.5694 0.4338 0.038 Uiso 1 1 calc R . .
C65 C 0.5917(5) 0.6522(4) 0.4681(3) 0.0296(14) Uani 1 1 d . . .
C66 C 0.5277(4) 0.6749(4) 0.5255(3) 0.0264(14) Uani 1 1 d . . .
H66 H 0.4706 0.7193 0.5200 0.032 Uiso 1 1 calc R . .
C111 C 0.2506(3) 0.4426(2) 0.8071(2) 0.0244(13) Uani 1 1 d G . .
C112 C 0.2724(3) 0.4323(3) 0.88788(19) 0.0266(14) Uani 1 1 d G . .
H112 H 0.3253 0.4844 0.9345 0.032 Uiso 1 1 calc R . .
C113 C 0.2150(3) 0.3442(3) 0.8990(2) 0.0352(15) Uani 1 1 d G . .
H113 H 0.2296 0.3374 0.9530 0.042 Uiso 1 1 calc R . .
C114 C 0.1358(3) 0.2664(2) 0.8294(3) 0.0423(17) Uani 1 1 d G . .
H114 H 0.0974 0.2074 0.8368 0.051 Uiso 1 1 calc R . .
C115 C 0.1140(3) 0.2766(2) 0.7487(2) 0.0351(15) Uani 1 1 d G . .
H115 H 0.0610 0.2246 0.7021 0.042 Uiso 1 1 calc R . .
C116 C 0.1714(3) 0.3648(3) 0.73752(18) 0.0303(14) Uani 1 1 d G . .
H116 H 0.1568 0.3716 0.6835 0.036 Uiso 1 1 calc R . .
C121 C 0.8414(2) 0.6395(3) 0.8776(2) 0.0218(13) Uani 1 1 d G . .
C122 C 0.8733(3) 0.5382(2) 0.84456(19) 0.0293(14) Uani 1 1 d G . .
H122 H 0.8224 0.4854 0.7972 0.035 Uiso 1 1 calc R . .
C123 C 0.9814(3) 0.5157(2) 0.8823(2) 0.0330(15) Uani 1 1 d G . .
H123 H 1.0028 0.4479 0.8602 0.040 Uiso 1 1 calc R . .
C124 C 1.0575(2) 0.5946(3) 0.9530(2) 0.0354(15) Uani 1 1 d G . .
H124 H 1.1298 0.5796 0.9783 0.042 Uiso 1 1 calc R . .
C125 C 1.0256(3) 0.6960(3) 0.98604(19) 0.0337(15) Uani 1 1 d G . .
H125 H 1.0765 0.7487 1.0334 0.040 Uiso 1 1 calc R . .
C126 C 0.9175(3) 0.7184(2) 0.9483(2) 0.0278(14) Uani 1 1 d G . .
H126 H 0.8962 0.7862 0.9704 0.033 Uiso 1 1 calc R . .
C131 C 0.6768(3) 1.0379(2) 0.6963(2) 0.0230(13) Uani 1 1 d G . .
C132 C 0.6650(3) 1.0461(3) 0.61552(19) 0.0275(14) Uani 1 1 d G . .
H132 H 0.6194 0.9909 0.5672 0.033 Uiso 1 1 calc R . .
C133 C 0.7213(3) 1.1368(3) 0.6071(2) 0.0356(15) Uani 1 1 d G . .
H133 H 0.7134 1.1423 0.5530 0.043 Uiso 1 1 calc R . .
C134 C 0.7894(3) 1.2193(3) 0.6793(3) 0.0389(16) Uani 1 1 d G . .
H134 H 0.8270 1.2800 0.6737 0.047 Uiso 1 1 calc R . .
C135 C 0.8012(3) 1.2112(3) 0.7601(2) 0.0413(16) Uani 1 1 d G . .
H135 H 0.8467 1.2664 0.8084 0.050 Uiso 1 1 calc R . .
C136 C 0.7449(3) 1.1205(3) 0.76855(18) 0.0341(15) Uani 1 1 d G . .
H136 H 0.7528 1.1150 0.8226 0.041 Uiso 1 1 calc R . .
C141 C 0.0890(2) 0.8410(3) 0.6212(2) 0.0243(13) Uani 1 1 d G . .
C142 C 0.0573(3) 0.9396(3) 0.66200(18) 0.0301(14) Uani 1 1 d G . .
H142 H 0.1046 0.9847 0.7149 0.036 Uiso 1 1 calc R . .
C143 C -0.0450(3) 0.9709(2) 0.6237(2) 0.0327(15) Uani 1 1 d G . .
H143 H -0.0662 1.0369 0.6510 0.039 Uiso 1 1 calc R . .
C144 C -0.1157(2) 0.9035(3) 0.5447(2) 0.0390(16) Uani 1 1 d G . .
H144 H -0.1842 0.9244 0.5191 0.047 Uiso 1 1 calc R . .
C145 C -0.0840(3) 0.8048(3) 0.50396(19) 0.0451(17) Uani 1 1 d G . .
H145 H -0.1313 0.7598 0.4511 0.054 Uiso 1 1 calc R . .
C146 C 0.0183(3) 0.7736(2) 0.5422(2) 0.0376(16) Uani 1 1 d G . .
H146 H 0.0395 0.7076 0.5150 0.045 Uiso 1 1 calc R . .
C510 C 0.8232(6) 1.0380(6) 1.0818(4) 0.0497(18) Uani 1 1 d . . .
C511 C 0.5490(6) 1.2363(5) 0.9360(5) 0.0459(18) Uani 1 1 d . . .
C610 C 0.5644(6) 0.6972(5) 0.3968(4) 0.0380(16) Uani 1 1 d . . .
C611 C 0.7935(5) 0.4753(5) 0.5499(4) 0.0359(15) Uani 1 1 d . . .
N11 N 0.5113(4) 0.6233(3) 0.8059(3) 0.0200(10) Uani 1 1 d . . .
N21 N 0.6360(4) 0.7938(3) 0.7682(3) 0.0194(11) Uani 1 1 d . . .
N31 N 0.4164(4) 0.8509(3) 0.6902(3) 0.0227(11) Uani 1 1 d . . .
N41 N 0.2917(4) 0.6805(3) 0.7276(3) 0.0218(11) Uani 1 1 d . . .
N2 N 0.4763(3) 0.8409(3) 0.8488(3) 0.0216(10) Uani 1 1 d . . .
N1 N 0.4781(3) 0.6477(3) 0.6475(3) 0.0226(11) Uani 1 1 d . . .
F51 F 0.9083(4) 1.0116(4) 1.0467(3) 0.111(2) Uani 1 1 d . . .
F52 F 0.8114(5) 0.9642(4) 1.1167(3) 0.141(3) Uani 1 1 d . . .
F53 F 0.8646(3) 1.1303(3) 1.1423(2) 0.0629(11) Uani 1 1 d . . .
F54 F 0.4890(4) 1.2830(3) 0.9884(3) 0.0966(17) Uani 1 1 d . . .
F55 F 0.6401(4) 1.3098(3) 0.9509(4) 0.1079(19) Uani 1 1 d . . .
F56 F 0.4834(4) 1.2242(3) 0.8585(3) 0.0847(15) Uani 1 1 d . . .
F61 F 0.5551(4) 0.8016(3) 0.4245(2) 0.0779(14) Uani 1 1 d . . .
F62 F 0.4620(3) 0.6503(3) 0.3407(2) 0.0699(12) Uani 1 1 d . . .
F63 F 0.6409(3) 0.6864(3) 0.3516(2) 0.0620(11) Uani 1 1 d . . .
F64 F 0.8503(3) 0.4913(3) 0.6315(2) 0.0532(10) Uani 1 1 d . . .
F65 F 0.8746(3) 0.4916(3) 0.5123(2) 0.0575(11) Uani 1 1 d . . .
F66 F 0.7516(3) 0.3699(3) 0.5153(2) 0.0562(10) Uani 1 1 d . . .
Ru1 Ru 0.46352(4) 0.73611(4) 0.74806(3) 0.02172(15) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
C12 C11 C45 126.1(5) . . ?
C12 C11 C111 117.1(4) . . ?
C45 C11 C111 116.8(4) . . ?
N11 C12 C11 125.7(5) . . ?
N11 C12 C13 107.7(5) . . ?
C11 C12 C13 126.6(5) . . ?
C14 C13 C12 108.3(5) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
C13 C14 C15 108.2(5) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
N11 C15 C21 126.1(5) . . ?
N11 C15 C14 107.8(4) . . ?
C21 C15 C14 126.1(5) . . ?
C15 C21 C22 125.6(5) . . ?
C15 C21 C121 118.3(4) . . ?
C22 C21 C121 116.1(4) . . ?
N21 C22 C21 126.0(5) . . ?
N21 C22 C23 108.7(5) . . ?
C21 C22 C23 125.2(5) . . ?
C24 C23 C22 107.5(5) . . ?
C24 C23 H23 126.2 . . ?
C22 C23 H23 126.2 . . ?
C23 C24 C25 107.7(5) . . ?
C23 C24 H24 126.1 . . ?
C25 C24 H24 126.1 . . ?
N21 C25 C31 126.1(5) . . ?
N21 C25 C24 109.0(4) . . ?
C31 C25 C24 124.9(5) . . ?
C25 C31 C32 124.7(5) . . ?
C25 C31 C131 118.3(4) . . ?
C32 C31 C131 116.9(4) . . ?
N31 C32 C31 126.6(5) . . ?
N31 C32 C33 107.8(5) . . ?
C31 C32 C33 125.6(5) . . ?
C34 C33 C32 107.7(5) . . ?
C34 C33 H33 126.1 . . ?
C32 C33 H33 126.1 . . ?
C33 C34 C35 108.5(5) . . ?
C33 C34 H34 125.7 . . ?
C35 C34 H34 125.7 . . ?
N31 C35 C41 125.4(5) . . ?
N31 C35 C34 107.9(4) . . ?
C41 C35 C34 126.7(5) . . ?
C42 C41 C35 126.3(5) . . ?
C42 C41 C141 117.8(4) . . ?
C35 C41 C141 115.8(4) . . ?
N41 C42 C41 126.4(5) . . ?
N41 C42 C43 108.2(5) . . ?
C41 C42 C43 125.4(5) . . ?
C44 C43 C42 107.8(5) . . ?
C44 C43 H43 126.1 . . ?
C42 C43 H43 126.1 . . ?
C43 C44 C45 108.7(5) . . ?
C43 C44 H44 125.6 . . ?
C45 C44 H44 125.6 . . ?
N41 C45 C11 125.4(5) . . ?
N41 C45 C44 107.6(4) . . ?
C11 C45 C44 127.0(5) . . ?
C52 C2 C56 120.0 . . ?
C52 C2 N2 119.5(3) . . ?
C56 C2 N2 120.5(3) . . ?
C2 C52 C53 120.0 . . ?
C2 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C511 120.5(4) . . ?
C52 C53 C511 119.5(4) . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 C510 119.6(4) . . ?
C54 C55 C510 120.3(4) . . ?
C55 C56 C2 120.0 . . ?
C55 C56 H56 120.0 . . ?
C2 C56 H56 120.0 . . ?
N1 C1 C62 121.0(5) . . ?
N1 C1 C66 121.2(5) . . ?
C62 C1 C66 117.7(5) . . ?
C63 C62 C1 120.8(5) . . ?
C63 C62 H62 119.6 . . ?
C1 C62 H62 119.6 . . ?
C62 C63 C64 120.6(5) . . ?
C62 C63 C611 119.6(5) . . ?
C64 C63 C611 119.8(5) . . ?
C63 C64 C65 118.8(5) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C66 C65 C64 121.3(5) . . ?
C66 C65 C610 118.0(5) . . ?
C64 C65 C610 120.7(5) . . ?
C65 C66 C1 120.7(5) . . ?
C65 C66 H66 119.6 . . ?
C1 C66 H66 119.6 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C11 121.1(3) . . ?
C116 C111 C11 118.9(3) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C21 121.0(3) . . ?
C126 C121 C21 119.0(3) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 C31 121.0(3) . . ?
C136 C131 C31 118.9(3) . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 C41 120.6(3) . . ?
C146 C141 C41 119.4(3) . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H142 120.0 . . ?
C141 C142 H142 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
C146 C145 C144 120.0 . . ?
C146 C145 H145 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H146 120.0 . . ?
C141 C146 H146 120.0 . . ?
F53 C510 F52 108.3(6) . . ?
F53 C510 F51 105.4(6) . . ?
F52 C510 F51 103.2(6) . . ?
F53 C510 C55 115.1(5) . . ?
F52 C510 C55 112.1(6) . . ?
F51 C510 C55 111.8(6) . . ?
F54 C511 F56 105.5(6) . . ?
F54 C511 F55 105.7(6) . . ?
F56 C511 F55 106.0(6) . . ?
F54 C511 C53 113.1(5) . . ?
F56 C511 C53 113.4(5) . . ?
F55 C511 C53 112.5(5) . . ?
F63 C610 F61 107.4(5) . . ?
F63 C610 F62 105.6(5) . . ?
F61 C610 F62 104.6(5) . . ?
F63 C610 C65 114.7(5) . . ?
F61 C610 C65 111.8(5) . . ?
F62 C610 C65 112.2(5) . . ?
F65 C611 F66 105.8(5) . . ?
F65 C611 F64 105.9(5) . . ?
F66 C611 F64 106.0(5) . . ?
F65 C611 C63 113.1(5) . . ?
F66 C611 C63 113.3(5) . . ?
F64 C611 C63 112.2(5) . . ?
C12 N11 C15 107.9(4) . . ?
C12 N11 Ru1 126.3(3) . . ?
C15 N11 Ru1 125.7(3) . . ?
C22 N21 C25 107.0(4) . . ?
C22 N21 Ru1 125.8(3) . . ?
C25 N21 Ru1 127.1(3) . . ?
C32 N31 C35 107.9(4) . . ?
C32 N31 Ru1 126.2(4) . . ?
C35 N31 Ru1 125.5(4) . . ?
C42 N41 C45 107.7(4) . . ?
C42 N41 Ru1 125.9(4) . . ?
C45 N41 Ru1 126.2(3) . . ?
C2 N2 Ru1 139.8(3) . . ?
C1 N1 Ru1 143.7(4) . . ?
N2 Ru1 N1 167.97(18) . . ?
N2 Ru1 N41 94.98(17) . . ?
N1 Ru1 N41 96.42(17) . . ?
N2 Ru1 N11 92.82(17) . . ?
N1 Ru1 N11 91.00(17) . . ?
N41 Ru1 N11 90.10(16) . . ?
N2 Ru1 N21 84.84(17) . . ?
N1 Ru1 N21 83.71(17) . . ?
N41 Ru1 N21 179.29(18) . . ?
N11 Ru1 N21 90.60(16) . . ?
N2 Ru1 N31 86.91(17) . . ?
N1 Ru1 N31 89.20(17) . . ?
N41 Ru1 N31 90.28(17) . . ?
N11 Ru1 N31 179.55(19) . . ?
N21 Ru1 N31 89.03(16) . . ?
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
C11 C12 1.387(7) . ?
C11 C45 1.395(7) . ?
C11 C111 1.515(6) . ?
C12 N11 1.384(6) . ?
C12 C13 1.435(7) . ?
C13 C14 1.343(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.431(7) . ?
C14 H14 0.9300 . ?
C15 N11 1.389(6) . ?
C15 C21 1.395(7) . ?
C21 C22 1.411(7) . ?
C21 C121 1.499(5) . ?
C22 N21 1.375(6) . ?
C22 C23 1.443(7) . ?
C23 C24 1.339(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.435(7) . ?
C24 H24 0.9300 . ?
C25 N21 1.376(6) . ?
C25 C31 1.397(7) . ?
C31 C32 1.398(7) . ?
C31 C131 1.505(6) . ?
C32 N31 1.378(6) . ?
C32 C33 1.448(7) . ?
C33 C34 1.337(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.432(7) . ?
C34 H34 0.9300 . ?
C35 N31 1.385(6) . ?
C35 C41 1.395(7) . ?
C41 C42 1.386(7) . ?
C41 C141 1.510(5) . ?
C42 N41 1.380(6) . ?
C42 C43 1.433(7) . ?
C43 C44 1.342(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.426(7) . ?
C44 H44 0.9300 . ?
C45 N41 1.393(6) . ?
C2 C52 1.3900 . ?
C2 C56 1.3900 . ?
C2 N2 1.392(4) . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 C511 1.474(6) . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 C510 1.482(7) . ?
C56 H56 0.9300 . ?
C1 N1 1.361(6) . ?
C1 C62 1.405(7) . ?
C1 C66 1.417(7) . ?
C62 C63 1.386(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.387(7) . ?
C63 C611 1.491(7) . ?
C64 C65 1.397(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.360(7) . ?
C65 C610 1.487(8) . ?
C66 H66 0.9300 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H112 0.9300 . ?
C113 C114 1.3900 . ?
C113 H113 0.9300 . ?
C114 C115 1.3900 . ?
C114 H114 0.9300 . ?
C115 C116 1.3900 . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H122 0.9300 . ?
C123 C124 1.3900 . ?
C123 H123 0.9300 . ?
C124 C125 1.3900 . ?
C124 H124 0.9300 . ?
C125 C126 1.3900 . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H132 0.9300 . ?
C133 C134 1.3900 . ?
C133 H133 0.9300 . ?
C134 C135 1.3900 . ?
C134 H134 0.9300 . ?
C135 C136 1.3900 . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C142 H142 0.9300 . ?
C143 C144 1.3900 . ?
C143 H143 0.9300 . ?
C144 C145 1.3900 . ?
C144 H144 0.9300 . ?
C145 C146 1.3900 . ?
C145 H145 0.9300 . ?
C146 H146 0.9300 . ?
C510 F53 1.295(7) . ?
C510 F52 1.298(7) . ?
C510 F51 1.315(7) . ?
C511 F54 1.313(7) . ?
C511 F56 1.321(7) . ?
C511 F55 1.325(7) . ?
C610 F63 1.322(6) . ?
C610 F61 1.323(6) . ?
C610 F62 1.330(7) . ?
C611 F65 1.326(6) . ?
C611 F66 1.330(6) . ?
C611 F64 1.338(6) . ?
N11 Ru1 2.052(4) . ?
N21 Ru1 2.059(4) . ?
N31 Ru1 2.073(4) . ?
N41 Ru1 2.044(4) . ?
N2 Ru1 1.806(4) . ?
N1 Ru1 1.808(4) . ?
