#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:20:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349428.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_4349428
loop_
_publ_author_name
'Alemayehu, Abraham B.'
'Vazquez-Lima, Hugo'
'Gagnon, Kevin J.'
'Ghosh, Abhik'
_publ_section_title
;
 Stepwise Deoxygenation of Nitrite as a Route to Two Families of Ruthenium
 Corroles: Group 8 Periodic Trends and Relativistic Effects.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5285
_journal_page_last               5294
_journal_paper_doi               10.1021/acs.inorgchem.7b00377
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C80 H40 F18 N8 Ru2'
_chemical_formula_weight         1657.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                111.527(3)
_cell_angle_beta                 96.307(3)
_cell_angle_gamma                101.899(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7575(5)
_cell_length_b                   15.2026(8)
_cell_length_c                   16.0513(8)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.61
_cell_measurement_theta_min      3.01
_cell_volume                     2121.9(2)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40450
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         36.671
_diffrn_reflns_theta_min         2.376
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS, Madison WI'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       rod
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.828
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         16036
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0728P)²+4.1512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12012
_reflns_number_total             16036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00377_si_002.cif
_cod_data_source_block           Ru2CF3
_cod_original_cell_volume        2121.87(19)
_cod_database_code               4349428
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.973
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.43577(2) 0.55232(2) 0.52005(2) 0.02387(7) Uani 1 1 d . . . . .
N1 N 0.3308(3) 0.54862(18) 0.40671(16) 0.0285(5) Uani 1 1 d . . . . .
N2 N 0.2542(3) 0.47309(17) 0.52973(15) 0.0236(4) Uani 1 1 d . . . . .
N3 N 0.4979(3) 0.61776(18) 0.65480(15) 0.0257(5) Uani 1 1 d . . . . .
N4 N 0.5428(3) 0.67424(17) 0.51527(16) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.3905(4) 0.6177(2) 0.3743(2) 0.0310(6) Uani 1 1 d . . . . .
C2 C 0.3011(4) 0.5979(3) 0.2909(2) 0.0403(8) Uani 1 1 d . . . . .
H2A H 0.3167 0.6325 0.2526 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1863(4) 0.5188(2) 0.2748(2) 0.0364(7) Uani 1 1 d . . . . .
H3A H 0.1092 0.4896 0.2233 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2040(3) 0.4888(2) 0.34890(19) 0.0293(6) Uani 1 1 d . . . . .
C5 C 0.1145(3) 0.4196(2) 0.37143(18) 0.0263(5) Uani 1 1 d . . . . .
C6 C 0.1380(3) 0.4146(2) 0.45819(17) 0.0238(5) Uani 1 1 d . . . . .
C7 C 0.0461(3) 0.3533(2) 0.49062(19) 0.0284(6) Uani 1 1 d . . . . .
H7A H -0.0404 0.3050 0.4559 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1040(3) 0.3763(2) 0.57984(19) 0.0290(6) Uani 1 1 d . . . . .
H8A H 0.0646 0.3472 0.6182 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2340(3) 0.4515(2) 0.60505(18) 0.0261(5) Uani 1 1 d . . . . .
C10 C 0.3270(3) 0.4997(2) 0.69087(18) 0.0285(6) Uani 1 1 d . . . . .
C11 C 0.4483(3) 0.5782(2) 0.71467(17) 0.0265(5) Uani 1 1 d . . . . .
C12 C 0.5373(3) 0.6355(2) 0.80338(18) 0.0299(6) Uani 1 1 d . . . . .
H12A H 0.5288 0.6241 0.8572 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6359(3) 0.7092(2) 0.79724(18) 0.0276(5) Uani 1 1 d . . . . .
H13A H 0.7083 0.7581 0.8462 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6123(3) 0.7006(2) 0.70438(18) 0.0253(5) Uani 1 1 d . . . . .
C15 C 0.6851(3) 0.7645(2) 0.66874(19) 0.0263(5) Uani 1 1 d . . . . .
C16 C 0.6493(3) 0.7532(2) 0.57757(19) 0.0282(6) Uani 1 1 d . . . . .
C17 C 0.6911(4) 0.8177(2) 0.5333(2) 0.0333(6) Uani 1 1 d . . . . .
H17A H 0.7643 0.8777 0.5592 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6073(4) 0.7782(2) 0.4466(2) 0.0353(7) Uani 1 1 d . . . . .
H18A H 0.6121 0.8058 0.4023 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5125(4) 0.6887(2) 0.43587(19) 0.0302(6) Uani 1 1 d . . . . .
C20 C -0.0108(3) 0.3497(2) 0.29858(19) 0.0280(5) Uani 1 1 d . . . . .
C21 C 0.0104(3) 0.3022(2) 0.2102(2) 0.0309(6) Uani 1 1 d . . . . .
H21A H 0.1035 0.3164 0.1977 0.037 Uiso 1 1 calc R U . . .
C22 C -0.1012(4) 0.2349(3) 0.1403(2) 0.0366(7) Uani 1 1 d . . . . .
H22A H -0.0846 0.2036 0.0806 0.044 Uiso 1 1 calc R U . . .
C23 C -0.2373(4) 0.2135(3) 0.1580(2) 0.0388(7) Uani 1 1 d . . . . .
C24 C -0.2613(3) 0.2608(3) 0.2454(2) 0.0369(7) Uani 1 1 d . . . . .
H24A H -0.3544 0.2460 0.2577 0.044 Uiso 1 1 calc R U . . .
C25 C -0.1496(3) 0.3293(2) 0.3146(2) 0.0320(6) Uani 1 1 d . . . . .
H25A H -0.1675 0.3628 0.3735 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2860(4) 0.4721(2) 0.76732(19) 0.0330(6) Uani 1 1 d . U . . .
C29 C 0.2207(5) 0.4332(3) 0.9162(2) 0.0459(9) Uani 1 1 d . U . . .
C27 C 0.3815(12) 0.4288(7) 0.8094(6) 0.0453(16) Uani 0.455(6) 1 d . U P A 4
H27A H 0.4639 0.4151 0.7865 0.054 Uiso 0.455(6) 1 calc R U P A 4
C28 C 0.3459(13) 0.4084(8) 0.8845(6) 0.0488(17) Uani 0.455(6) 1 d . U P A 4
H28A H 0.4024 0.3794 0.9132 0.059 Uiso 0.455(6) 1 calc R U P A 4
C30 C 0.1476(12) 0.4728(9) 0.8778(7) 0.0456(17) Uani 0.455(6) 1 d . U P A 4
H30A H 0.0665 0.4896 0.9006 0.055 Uiso 0.455(6) 1 calc R U P A 4
C31 C 0.1816(11) 0.4927(8) 0.8032(6) 0.0401(16) Uani 0.455(6) 1 d . U P A 4
H31A H 0.1231 0.5233 0.7780 0.048 Uiso 0.455(6) 1 calc R U P A 4
C27A C 0.2923(10) 0.3892(6) 0.7723(5) 0.0477(15) Uani 0.545(6) 1 d . U P A 5
H27B H 0.3175 0.3413 0.7234 0.057 Uiso 0.545(6) 1 calc R U P A 5
C28A C 0.2629(11) 0.3685(6) 0.8484(6) 0.0515(16) Uani 0.545(6) 1 d . U P A 5
H28C H 0.2729 0.3089 0.8516 0.062 Uiso 0.545(6) 1 calc R U P A 5
C30A C 0.1922(9) 0.5175(6) 0.9084(5) 0.0402(14) Uani 0.545(6) 1 d . U P A 5
H30B H 0.1508 0.5592 0.9523 0.048 Uiso 0.545(6) 1 calc R U P A 5
C31A C 0.2267(8) 0.5377(6) 0.8342(5) 0.0364(13) Uani 0.545(6) 1 d . U P A 5
H31B H 0.2112 0.5948 0.8278 0.044 Uiso 0.545(6) 1 calc R U P A 5
C32 C 0.8030(3) 0.8519(2) 0.7315(2) 0.0287(6) Uani 1 1 d . . . . .
C33 C 0.7815(3) 0.9183(2) 0.8125(2) 0.0336(6) Uani 1 1 d . . . . .
H33A H 0.6895 0.9093 0.8275 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8929(4) 0.9976(2) 0.8716(2) 0.0383(7) Uani 1 1 d . . . . .
H34A H 0.8774 1.0418 0.9272 0.046 Uiso 1 1 calc R U . . .
C35 C 1.0260(4) 1.0121(2) 0.8495(2) 0.0379(7) Uani 1 1 d . . . . .
C36 C 1.0492(4) 0.9476(3) 0.7680(2) 0.0390(7) Uani 1 1 d . . . . .
H36A H 1.1408 0.9579 0.7526 0.047 Uiso 1 1 calc R U . . .
C37 C 0.9376(4) 0.8682(2) 0.7093(2) 0.0339(6) Uani 1 1 d . . . . .
H37A H 0.9531 0.8245 0.6534 0.041 Uiso 1 1 calc R U . . .
C38 C -0.3593(4) 0.1422(3) 0.0842(3) 0.0632(7) Uani 1 1 d D U . . .
F1 F -0.3192(9) 0.0869(6) 0.0115(4) 0.0637(9) Uani 0.692(7) 1 d D U P B 6
F2 F -0.4401(5) 0.1926(3) 0.0514(3) 0.0665(8) Uani 0.692(7) 1 d D U P B 6
F3 F -0.4526(5) 0.0891(4) 0.1109(3) 0.0682(9) Uani 0.692(7) 1 d D U P B 6
F1A F -0.4824(8) 0.1623(8) 0.0718(7) 0.0677(10) Uani 0.308(7) 1 d D U P B 7
F2A F -0.4011(11) 0.0621(6) 0.1075(6) 0.0665(9) Uani 0.308(7) 1 d D U P B 7
F3A F -0.325(2) 0.0974(13) 0.0037(8) 0.0630(10) Uani 0.308(7) 1 d D U P B 7
C39 C 0.1892(5) 0.4154(3) 0.9986(3) 0.0738(8) Uani 1 1 d D U . . .
F4 F 0.0550(5) 0.3493(4) 0.9750(3) 0.0755(10) Uani 0.674(6) 1 d D U P C 10
F5 F 0.2712(7) 0.3735(5) 1.0315(3) 0.0757(9) Uani 0.674(6) 1 d D U P C 10
F6 F 0.1647(7) 0.4922(4) 1.0636(3) 0.0777(9) Uani 0.674(6) 1 d D U P C 10
F4A F 0.2690(12) 0.4940(6) 1.0758(4) 0.0780(10) Uani 0.326(6) 1 d D U P C 11
F5A F 0.0609(8) 0.3912(9) 1.0097(7) 0.0765(10) Uani 0.326(6) 1 d D U P C 11
F6A F 0.2612(14) 0.3502(8) 1.0076(7) 0.0743(10) Uani 0.326(6) 1 d D U P C 11
C40 C 1.1468(4) 1.0949(3) 0.9140(3) 0.0629(8) Uani 1 1 d D U . . .
F7 F 1.1195(5) 1.1489(4) 0.9924(3) 0.0639(9) Uani 0.636(7) 1 d D U P D 8
F8 F 1.2577(5) 1.0622(4) 0.9413(4) 0.0714(9) Uani 0.636(7) 1 d D U P D 8
F9 F 1.2061(6) 1.1517(4) 0.8739(4) 0.0650(9) Uani 0.636(7) 1 d D U P D 8
F7A F 1.2410(10) 1.1336(8) 0.8755(7) 0.0654(10) Uani 0.364(7) 1 d D U P D 9
F8A F 1.0969(9) 1.1700(6) 0.9676(6) 0.0670(10) Uani 0.364(7) 1 d D U P D 9
F9A F 1.2172(9) 1.0758(6) 0.9786(6) 0.0676(9) Uani 0.364(7) 1 d D U P D 9
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0076 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.0211 0.0125 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Ru Ru -1.0018 0.9825 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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_3
N1 Ru1 N4 77.94(10) .
N1 Ru1 N3 148.72(11) .
N4 Ru1 N3 87.36(10) .
N1 Ru1 N2 87.24(10) .
N4 Ru1 N2 148.79(11) .
N3 Ru1 N2 91.65(9) .
N1 Ru1 Ru1 106.85(8) 2_666
N4 Ru1 Ru1 106.96(8) 2_666
N3 Ru1 Ru1 103.79(8) 2_666
N2 Ru1 Ru1 103.56(7) 2_666
C4 N1 C1 109.7(2) .
C4 N1 Ru1 132.5(2) .
C1 N1 Ru1 117.7(2) .
C9 N2 C6 108.2(2) .
C9 N2 Ru1 124.41(19) .
C6 N2 Ru1 126.25(17) .
C11 N3 C14 108.4(2) .
C11 N3 Ru1 124.05(19) .
C14 N3 Ru1 126.75(18) .
C16 N4 C19 109.4(2) .
C16 N4 Ru1 132.4(2) .
C19 N4 Ru1 118.13(19) .
N1 C1 C2 107.6(3) .
N1 C1 C19 112.7(3) .
C2 C1 C19 139.5(3) .
C3 C2 C1 107.7(3) .
C3 C2 H2A 126.2 .
C1 C2 H2A 126.2 .
C2 C3 C4 108.2(3) .
C2 C3 H3A 125.9 .
C4 C3 H3A 125.9 .
N1 C4 C5 121.0(3) .
N1 C4 C3 106.8(3) .
C5 C4 C3 132.0(3) .
C4 C5 C6 123.3(3) .
C4 C5 C20 116.5(2) .
C6 C5 C20 120.3(3) .
N2 C6 C5 125.3(2) .
N2 C6 C7 107.3(2) .
C5 C6 C7 127.4(3) .
C8 C7 C6 108.4(3) .
C8 C7 H7A 125.8 .
C6 C7 H7A 125.8 .
C7 C8 C9 107.7(2) .
C7 C8 H8A 126.1 .
C9 C8 H8A 126.1 .
N2 C9 C10 124.0(3) .
N2 C9 C8 108.3(2) .
C10 C9 C8 127.7(3) .
C11 C10 C9 125.9(3) .
C11 C10 C26 116.1(2) .
C9 C10 C26 117.7(3) .
N3 C11 C10 124.5(2) .
N3 C11 C12 107.9(2) .
C10 C11 C12 127.5(3) .
C13 C12 C11 108.1(2) .
C13 C12 H12A 126.0 .
C11 C12 H12A 126.0 .
C12 C13 C14 108.6(2) .
C12 C13 H13A 125.7 .
C14 C13 H13A 125.7 .
N3 C14 C15 125.4(2) .
N3 C14 C13 107.0(2) .
C15 C14 C13 127.6(3) .
C16 C15 C14 123.6(3) .
C16 C15 C32 117.4(3) .
C14 C15 C32 118.9(3) .
N4 C16 C15 121.0(3) .
N4 C16 C17 106.8(3) .
C15 C16 C17 131.6(3) .
C18 C17 C16 108.5(3) .
C18 C17 H17A 125.7 .
C16 C17 H17A 125.7 .
C17 C18 C19 107.2(3) .
C17 C18 H18A 126.4 .
C19 C18 H18A 126.4 .
N4 C19 C1 112.3(2) .
N4 C19 C18 108.0(3) .
C1 C19 C18 139.3(3) .
C21 C20 C25 118.1(3) .
C21 C20 C5 119.0(3) .
C25 C20 C5 123.0(3) .
C22 C21 C20 121.5(3) .
C22 C21 H21A 119.2 .
C20 C21 H21A 119.2 .
C21 C22 C23 119.6(3) .
C21 C22 H22A 120.2 .
C23 C22 H22A 120.2 .
C22 C23 C24 119.8(3) .
C22 C23 C38 120.8(3) .
C24 C23 C38 119.3(3) .
C25 C24 C23 120.2(3) .
C25 C24 H24A 119.9 .
C23 C24 H24A 119.9 .
C24 C25 C20 120.7(3) .
C24 C25 H25A 119.7 .
C20 C25 H25A 119.7 .
C27A C26 C31A 118.8(4) .
C31 C26 C27 118.3(5) .
C31 C26 C10 122.9(5) .
C27A C26 C10 123.4(4) .
C31A C26 C10 117.7(4) .
C27 C26 C10 118.5(4) .
C28A C29 C30A 120.6(5) .
C30 C29 C28 120.3(6) .
C30 C29 C39 123.0(5) .
C28A C29 C39 122.1(5) .
C30A C29 C39 117.0(4) .
C28 C29 C39 116.6(5) .
C28 C27 C26 117.8(8) .
C28 C27 H27A 121.1 .
C26 C27 H27A 121.1 .
C27 C28 C29 117.6(8) .
C27 C28 H28A 121.2 .
C29 C28 H28A 121.2 .
C29 C30 C31 122.5(8) .
C29 C30 H30A 118.8 .
C31 C30 H30A 118.8 .
C26 C31 C30 123.5(8) .
C26 C31 H31A 118.3 .
C30 C31 H31A 118.3 .
C26 C27A C28A 121.9(6) .
C26 C27A H27B 119.0 .
C28A C27A H27B 119.0 .
C29 C28A C27A 119.9(7) .
C29 C28A H28C 120.1 .
C27A C28A H28C 120.1 .
C31A C30A C29 117.9(6) .
C31A C30A H30B 121.1 .
C29 C30A H30B 121.1 .
C30A C31A C26 120.0(6) .
C30A C31A H31B 120.0 .
C26 C31A H31B 120.0 .
C33 C32 C37 118.7(3) .
C33 C32 C15 121.3(3) .
C37 C32 C15 120.0(3) .
C34 C33 C32 120.8(3) .
C34 C33 H33A 119.6 .
C32 C33 H33A 119.6 .
C35 C34 C33 119.9(3) .
C35 C34 H34A 120.0 .
C33 C34 H34A 120.0 .
C34 C35 C36 120.3(3) .
C34 C35 C40 120.1(3) .
C36 C35 C40 119.6(3) .
C37 C36 C35 119.6(3) .
C37 C36 H36A 120.2 .
C35 C36 H36A 120.2 .
C36 C37 C32 120.7(3) .
C36 C37 H37A 119.6 .
C32 C37 H37A 119.6 .
F3 C38 F1 111.1(5) .
F1A C38 F3A 110.4(8) .
F3 C38 F2 102.9(4) .
F1 C38 F2 104.2(5) .
F1A C38 F2A 100.1(6) .
F3A C38 F2A 99.8(8) .
F3 C38 C23 114.6(4) .
F1A C38 C23 121.3(5) .
F1 C38 C23 113.4(5) .
F3A C38 C23 115.1(9) .
F2 C38 C23 109.6(4) .
F2A C38 C23 106.4(5) .
F5 C39 F6 112.6(4) .
F5A C39 F6A 110.1(7) .
F5A C39 F4A 109.3(6) .
F6A C39 F4A 95.9(6) .
F5 C39 F4 102.8(5) .
F6 C39 F4 99.4(4) .
F5A C39 C29 121.8(5) .
F5 C39 C29 117.3(4) .
F6 C39 C29 113.8(4) .
F6A C39 C29 107.6(6) .
F4A C39 C29 109.0(5) .
F4 C39 C29 108.6(4) .
F7A C40 F9A 108.4(6) .
F7 C40 F9 110.3(4) .
F7A C40 F8A 106.4(6) .
F9A C40 F8A 100.0(5) .
F7 C40 F8 102.6(4) .
F9 C40 F8 103.5(4) .
F7 C40 C35 116.3(4) .
F7A C40 C35 115.3(6) .
F9A C40 C35 114.7(5) .
F9 C40 C35 111.6(4) .
F8A C40 C35 110.6(5) .
F8 C40 C35 111.5(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 1.963(2) .
Ru1 N4 1.963(2) .
Ru1 N3 1.980(2) .
Ru1 N2 1.983(2) .
Ru1 Ru1 2.1827(5) 2_666
N1 C4 1.372(4) .
N1 C1 1.388(4) .
N2 C9 1.387(3) .
N2 C6 1.394(4) .
N3 C11 1.388(3) .
N3 C14 1.398(4) .
N4 C16 1.377(4) .
N4 C19 1.382(4) .
C1 C2 1.408(5) .
C1 C19 1.410(4) .
C2 C3 1.386(5) .
C2 H2A 0.9500 .
C3 C4 1.428(4) .
C3 H3A 0.9500 .
C4 C5 1.403(4) .
C5 C6 1.419(4) .
C5 C20 1.493(4) .
C6 C7 1.434(4) .
C7 C8 1.366(4) .
C7 H7A 0.9500 .
C8 C9 1.425(4) .
C8 H8A 0.9500 .
C9 C10 1.403(4) .
C10 C11 1.398(4) .
C10 C26 1.503(4) .
C11 C12 1.430(4) .
C12 C13 1.359(4) .
C12 H12A 0.9500 .
C13 C14 1.436(4) .
C13 H13A 0.9500 .
C14 C15 1.410(4) .
C15 C16 1.404(4) .
C15 C32 1.495(4) .
C16 C17 1.430(4) .
C17 C18 1.379(5) .
C17 H17A 0.9500 .
C18 C19 1.418(4) .
C18 H18A 0.9500 .
C20 C21 1.396(4) .
C20 C25 1.399(4) .
C21 C22 1.386(4) .
C21 H21A 0.9500 .
C22 C23 1.387(5) .
C22 H22A 0.9500 .
C23 C24 1.393(5) .
C23 C38 1.487(5) .
C24 C25 1.387(5) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 C31 1.264(10) .
C26 C27A 1.306(8) .
C26 C31A 1.439(8) .
C26 C27 1.483(10) .
C29 C30 1.267(11) .
C29 C28A 1.342(9) .
C29 C30A 1.413(9) .
C29 C28 1.442(11) .
C29 C39 1.495(5) .
C27 C28 1.412(11) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C30 C31 1.395(11) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
C27A C28A 1.412(9) .
C27A H27B 0.9500 .
C28A H28C 0.9500 .
C30A C31A 1.392(8) .
C30A H30B 0.9500 .
C31A H31B 0.9500 .
C32 C33 1.392(4) .
C32 C37 1.396(4) .
C33 C34 1.388(4) .
C33 H33A 0.9500 .
C34 C35 1.380(5) .
C34 H34A 0.9500 .
C35 C36 1.392(5) .
C35 C40 1.487(5) .
C36 C37 1.388(5) .
C36 H36A 0.9500 .
C37 H37A 0.9500 .
C38 F3 1.304(5) .
C38 F1A 1.310(6) .
C38 F1 1.318(5) .
C38 F3A 1.338(7) .
C38 F2 1.392(5) .
C38 F2A 1.397(6) .
C39 F5A 1.281(6) .
C39 F5 1.299(5) .
C39 F6 1.336(5) .
C39 F6A 1.367(6) .
C39 F4A 1.373(6) .
C39 F4 1.392(5) .
C40 F7 1.316(5) .
C40 F7A 1.320(6) .
C40 F9A 1.333(6) .
C40 F9 1.333(5) .
C40 F8A 1.371(6) .
C40 F8 1.374(5) .
