#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:41:38 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/71/7047168.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_7047168
loop_
_publ_author_name
'Liu, Hsueh-Ju'
'Ziegler, Micah S.'
'Tilley, T. Don'
_publ_section_title
;
 Synthesis, structures, and reactivity studies of cyclometalated
 N-heterocyclic carbene complexes of ruthenium.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12138
_journal_page_last               12146
_journal_paper_doi               10.1039/c8dt01925h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C37 H49 N2 Ru, C18 H1 B F15, C3 H2.5 F0.5'
_chemical_formula_sum            'C58 H52.5 B F15.5 N2 Ru'
_chemical_formula_weight         1183.90
_chemical_name_common            hj4204
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                99.223(2)
_cell_angle_beta                 99.449(2)
_cell_angle_gamma                100.588(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9280(7)
_cell_length_b                   14.3194(7)
_cell_length_c                   14.4973(8)
_cell_measurement_reflns_used    9411
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.39
_cell_volume                     2551.6(2)
_computing_cell_refinement       'Bruker APEX2 v. 2011.4'
_computing_data_collection       'Bruker APEX2 v. 2011.4'
_computing_data_reduction        'Bruker APEX2 v. 2011.4'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Superflip V04/17/13'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46389
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_min         1.452
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         9386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²+4.8064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8145
_reflns_number_total             9386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01925h2.cif
_cod_data_source_block           hj4204
_cod_depositor_comments
'Adding full bibliography for 7047167--7047171.cif.'
_cod_original_formula_sum        'C58 H52.50 B F15.50 N2 Ru'
_cod_database_code               7047168
_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   0.930
_shelx_estimated_absorpt_t_max   0.968
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
C1 C 0.2559(2) 0.67908(18) 0.35521(18) 0.0137(5) Uani 1 1 d . . . . .
C2 C 0.0849(2) 0.59456(18) 0.38831(18) 0.0149(5) Uani 1 1 d . . . . .
C3 C 0.1081(2) 0.5050(2) 0.4014(2) 0.0216(6) Uani 1 1 d . . . . .
C4 C 0.2219(3) 0.4975(2) 0.4381(2) 0.0269(7) Uani 1 1 d . . . . .
C5 C 0.2865(3) 0.4875(2) 0.3609(2) 0.0281(7) Uani 1 1 d . . . . .
C6 C 0.2524(3) 0.4234(2) 0.2769(2) 0.0269(7) Uani 1 1 d . . . . .
C7 C 0.0232(2) 0.4254(2) 0.3847(2) 0.0236(6) Uani 1 1 d . . . . .
H7 H 0.0372 0.3638 0.3918 0.028 Uiso 1 1 calc R U . . .
C8 C -0.0810(2) 0.4348(2) 0.35805(19) 0.0202(6) Uani 1 1 d . . . . .
H8 H -0.1384 0.3797 0.3461 0.024 Uiso 1 1 calc R U . . .
C9 C -0.1024(2) 0.5242(2) 0.34863(19) 0.0189(6) Uani 1 1 d . . . . .
H9 H -0.1748 0.5298 0.3317 0.023 Uiso 1 1 calc R U . . .
C10 C -0.0199(2) 0.60709(19) 0.36334(18) 0.0159(6) Uani 1 1 d . . . . .
C11 C -0.0484(2) 0.7035(2) 0.3525(2) 0.0205(6) Uani 1 1 d . . . . .
H11 H 0.0189 0.7503 0.3515 0.025 Uiso 1 1 calc R U . . .
C12 C -0.1295(3) 0.6972(2) 0.2603(2) 0.0262(7) Uani 1 1 d . . . . .
H12A H -0.1028 0.6680 0.2055 0.039 Uiso 1 1 calc R U . . .
H12B H -0.1387 0.7624 0.2536 0.039 Uiso 1 1 calc R U . . .
H12C H -0.1987 0.6571 0.2629 0.039 Uiso 1 1 calc R U . . .
C13 C -0.0938(3) 0.7434(2) 0.4384(2) 0.0262(7) Uani 1 1 d . . . . .
H13A H -0.1580 0.6972 0.4426 0.039 Uiso 1 1 calc R U . . .
H13B H -0.1126 0.8054 0.4306 0.039 Uiso 1 1 calc R U . . .
H13C H -0.0396 0.7533 0.4970 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1997(2) 0.75157(19) 0.48418(19) 0.0172(6) Uani 1 1 d . . . . .
H14 H 0.1571 0.7629 0.5306 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2945(2) 0.80578(19) 0.48099(19) 0.0180(6) Uani 1 1 d . . . . .
H15 H 0.3321 0.8633 0.5249 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4228(2) 0.8081(2) 0.37072(19) 0.0180(6) Uani 1 1 d . . . . .
C17 C 0.5142(2) 0.7682(2) 0.3810(2) 0.0217(6) Uani 1 1 d . . . . .
C18 C 0.5219(2) 0.6800(2) 0.4269(2) 0.0265(7) Uani 1 1 d . . . . .
H18 H 0.4495 0.6538 0.4397 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5522(3) 0.6000(3) 0.3599(3) 0.0400(9) Uani 1 1 d . . . . .
H19A H 0.6225 0.6244 0.3455 0.060 Uiso 1 1 calc R U . . .
H19B H 0.4981 0.5802 0.3006 0.060 Uiso 1 1 calc R U . . .
H19C H 0.5555 0.5442 0.3906 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6024(3) 0.7065(2) 0.5221(2) 0.0365(8) Uani 1 1 d . . . . .
H20A H 0.6737 0.7342 0.5117 0.055 Uiso 1 1 calc R U . . .
H20B H 0.6052 0.6482 0.5489 0.055 Uiso 1 1 calc R U . . .
H20C H 0.5797 0.7541 0.5666 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6042(2) 0.8157(2) 0.3516(2) 0.0278(7) Uani 1 1 d . . . . .
H21 H 0.6674 0.7902 0.3567 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6026(3) 0.8990(2) 0.3152(2) 0.0301(7) Uani 1 1 d . . . . .
H22 H 0.6642 0.9298 0.2950 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5123(2) 0.9376(2) 0.3079(2) 0.0263(7) Uani 1 1 d . . . . .
H23 H 0.5129 0.9953 0.2834 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4199(2) 0.8937(2) 0.33582(19) 0.0204(6) Uani 1 1 d . . . . .
C25 C 0.3257(2) 0.9432(2) 0.3323(2) 0.0226(6) Uani 1 1 d . . . . .
H25 H 0.2622 0.8968 0.3418 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2945(3) 0.9764(2) 0.2377(2) 0.0294(7) Uani 1 1 d . . . . .
H26A H 0.3499 1.0313 0.2333 0.044 Uiso 1 1 calc R U . . .
H26B H 0.2256 0.9963 0.2353 0.044 Uiso 1 1 calc R U . . .
H26C H 0.2880 0.9229 0.1843 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3531(3) 1.0314(2) 0.4143(2) 0.0328(8) Uani 1 1 d . . . . .
H27A H 0.3680 1.0103 0.4752 0.049 Uiso 1 1 calc R U . . .
H27B H 0.2922 1.0634 0.4129 0.049 Uiso 1 1 calc R U . . .
H27C H 0.4165 1.0769 0.4072 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1807(2) 0.63595(19) 0.13506(18) 0.0164(6) Uani 1 1 d . . . . .
C29 C 0.1289(2) 0.7207(2) 0.1519(2) 0.0207(6) Uani 1 1 d . . . . .
H29A H 0.1835 0.7783 0.1855 0.031 Uiso 1 1 calc R U . . .
H29B H 0.0746 0.7070 0.1907 0.031 Uiso 1 1 calc R U . . .
H29C H 0.0946 0.7324 0.0906 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1266(2) 0.5356(2) 0.12268(19) 0.0191(6) Uani 1 1 d . . . . .
C31 C 0.0121(2) 0.4983(2) 0.1268(2) 0.0261(7) Uani 1 1 d . . . . .
H31A H -0.0323 0.4854 0.0626 0.039 Uiso 1 1 calc R U . . .
H31B H -0.0123 0.5468 0.1688 0.039 Uiso 1 1 calc R U . . .
H31C H 0.0058 0.4382 0.1517 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2003(2) 0.4770(2) 0.09590(19) 0.0213(6) Uani 1 1 d . . . . .
C33 C 0.1715(3) 0.3696(2) 0.0599(2) 0.0319(8) Uani 1 1 d . . . . .
H33A H 0.1521 0.3558 -0.0099 0.048 Uiso 1 1 calc R U . . .
H33B H 0.1104 0.3410 0.0859 0.048 Uiso 1 1 calc R U . . .
H33C H 0.2331 0.3416 0.0803 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3003(2) 0.5393(2) 0.10142(19) 0.0209(6) Uani 1 1 d . . . . .
C35 C 0.3996(3) 0.5095(2) 0.0788(2) 0.0292(7) Uani 1 1 d . . . . .
H35A H 0.4015 0.4455 0.0940 0.044 Uiso 1 1 calc R U . . .
H35B H 0.4630 0.5568 0.1167 0.044 Uiso 1 1 calc R U . . .
H35C H 0.3996 0.5067 0.0108 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2881(2) 0.63874(19) 0.12432(18) 0.0171(6) Uani 1 1 d . . . . .
C37 C 0.3726(2) 0.7249(2) 0.1231(2) 0.0227(6) Uani 1 1 d . . . . .
H37A H 0.3810 0.7261 0.0573 0.034 Uiso 1 1 calc R U . . .
H37B H 0.4409 0.7209 0.1615 0.034 Uiso 1 1 calc R U . . .
H37C H 0.3514 0.7842 0.1497 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7425(2) 0.20213(19) 1.18316(19) 0.0181(6) Uani 1 1 d . . . . .
C39 C 0.7669(2) 0.2761(2) 1.13530(19) 0.0206(6) Uani 1 1 d . . . . .
C40 C 0.7285(2) 0.3589(2) 1.1463(2) 0.0220(6) Uani 1 1 d . . . . .
C41 C 0.6596(2) 0.3711(2) 1.2071(2) 0.0217(6) Uani 1 1 d . . . . .
C42 C 0.6308(2) 0.3010(2) 1.2578(2) 0.0259(7) Uani 1 1 d . . . . .
C43 C 0.6727(2) 0.2173(2) 1.24436(19) 0.0208(6) Uani 1 1 d . . . . .
C44 C 0.7234(2) 0.0094(2) 1.1027(2) 0.0202(6) Uani 1 1 d . . . . .
C45 C 0.6513(2) 0.0075(2) 1.0197(2) 0.0202(6) Uani 1 1 d . . . . .
C46 C 0.5894(2) -0.0768(2) 0.96035(19) 0.0197(6) Uani 1 1 d . . . . .
C47 C 0.5994(2) -0.1642(2) 0.9841(2) 0.0231(6) Uani 1 1 d . . . . .
C48 C 0.6704(2) -0.1668(2) 1.0644(2) 0.0247(7) Uani 1 1 d . . . . .
C49 C 0.7303(2) -0.0819(2) 1.1199(2) 0.0217(6) Uani 1 1 d . . . . .
C50 C 0.9195(2) 0.12854(19) 1.1658(2) 0.0206(6) Uani 1 1 d . . . . .
C51 C 0.9552(2) 0.1137(2) 1.0806(2) 0.0236(6) Uani 1 1 d . . . . .
C52 C 1.0615(3) 0.1289(2) 1.0745(3) 0.0316(8) Uani 1 1 d . . . . .
C53 C 1.1386(2) 0.1598(2) 1.1555(3) 0.0360(9) Uani 1 1 d . . . . .
C54 C 1.1085(3) 0.1776(2) 1.2421(3) 0.0371(9) Uani 1 1 d . . . . .
C55 C 1.0010(3) 0.1633(2) 1.2449(2) 0.0268(7) Uani 1 1 d . . . . .
C91 C 0.8973(3) 0.0179(2) 0.4896(3) 0.0408(9) Uani 1 1 d . . . . .
C92 C 0.9425(3) 0.0012(2) 0.4114(3) 0.0403(9) Uani 1 1 d . . . . .
B2 B 0.7945(3) 0.1049(2) 1.1799(2) 0.0207(7) Uani 1 1 d . . . . .
N1 N 0.17556(18) 0.67515(15) 0.40596(15) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.32784(18) 0.76239(15) 0.40150(15) 0.0145(5) Uani 1 1 d . . . . .
F1 F 0.83365(14) 0.26917(12) 1.07227(12) 0.0271(4) Uani 1 1 d . . . . .
F2 F 0.75735(14) 0.42987(12) 1.09800(12) 0.0282(4) Uani 1 1 d . . . . .
F3 F 0.61994(15) 0.45230(13) 1.21751(14) 0.0360(5) Uani 1 1 d . . . . .
F4 F 0.56304(16) 0.31138(15) 1.31760(14) 0.0400(5) Uani 1 1 d . . . . .
F5 F 0.64036(15) 0.15066(12) 1.29573(12) 0.0303(4) Uani 1 1 d . . . . .
F6 F 0.63859(14) 0.09138(12) 0.99250(12) 0.0264(4) Uani 1 1 d . . . . .
F7 F 0.52136(13) -0.07418(13) 0.88081(12) 0.0277(4) Uani 1 1 d . . . . .
F8 F 0.54078(15) -0.24762(12) 0.92741(14) 0.0360(5) Uani 1 1 d . . . . .
F9 F 0.68073(16) -0.25362(12) 1.08606(14) 0.0372(5) Uani 1 1 d . . . . .
F10 F 0.80183(14) -0.09115(12) 1.19633(12) 0.0277(4) Uani 1 1 d . . . . .
F11 F 0.88250(15) 0.08371(13) 0.99750(12) 0.0305(4) Uani 1 1 d . . . . .
F12 F 1.08943(17) 0.11604(14) 0.98804(16) 0.0453(5) Uani 1 1 d . . . . .
F13 F 1.24371(16) 0.17688(16) 1.1505(2) 0.0569(7) Uani 1 1 d . . . . .
F14 F 1.18397(17) 0.20955(15) 1.32290(17) 0.0572(7) Uani 1 1 d . . . . .
F15 F 0.97726(17) 0.18482(13) 1.33259(13) 0.0391(5) Uani 1 1 d . . . . .
Ru1 Ru 0.25688(2) 0.56744(2) 0.24168(2) 0.01631(7) Uani 1 1 d . . . . .
C90 C 0.9562(3) 0.0164(2) 0.5776(3) 0.0427(9) Uani 0.5 1 d . . P A 1
F90 F 0.9186(4) 0.0344(4) 0.6515(4) 0.0691(15) Uani 0.5 1 d . . P A 1
C90A C 0.9562(3) 0.0164(2) 0.5776(3) 0.0427(9) Uani 0.5 1 d . . P A 2
H90A H 0.9254 0.0279 0.6323 0.051 Uiso 0.5 1 calc R U P A 2
H2 H 0.794(2) 0.086(2) 1.255(2) 0.026(8) Uiso 1 1 d . . . . .
H4A H 0.224(3) 0.438(3) 0.471(2) 0.034(9) Uiso 1 1 d . . . . .
H4B H 0.276(2) 0.554(2) 0.490(2) 0.017(7) Uiso 1 1 d . . . . .
H5 H 0.373(3) 0.510(2) 0.388(2) 0.034(9) Uiso 1 1 d . . . . .
H6A H 0.178(3) 0.385(2) 0.257(2) 0.026(8) Uiso 1 1 d . . . . .
H6B H 0.314(3) 0.396(3) 0.252(3) 0.048(11) Uiso 1 1 d . . . . .
H92 H 0.901(3) 0.001(3) 0.349(3) 0.050(11) Uiso 1 1 d . . . . .
H91 H 0.825(3) 0.034(3) 0.483(3) 0.053(12) Uiso 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'
B B 0.0013 0.0007 '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
N1 C1 N2 103.4(2) . .
N1 C1 Ru1 122.53(18) . .
N2 C1 Ru1 133.82(19) . .
C10 C2 C3 122.5(2) . .
C10 C2 N1 121.1(2) . .
C3 C2 N1 116.3(2) . .
C7 C3 C2 118.2(3) . .
C7 C3 C4 121.2(3) . .
C2 C3 C4 120.4(3) . .
C5 C4 C3 113.1(3) . .
C5 C4 H4A 107.1(19) . .
C3 C4 H4A 111.4(19) . .
C5 C4 H4B 100.1(16) . .
C3 C4 H4B 121.8(16) . .
H4A C4 H4B 102(2) . .
C6 C5 C4 124.3(3) . .
C6 C5 Ru1 70.39(18) . .
C4 C5 Ru1 118.3(2) . .
C6 C5 H5 117.4(18) . .
C4 C5 H5 113.1(18) . .
Ru1 C5 H5 104.0(18) . .
C5 C6 Ru1 74.05(18) . .
C5 C6 H6A 121.7(19) . .
Ru1 C6 H6A 108.3(18) . .
C5 C6 H6B 113(2) . .
Ru1 C6 H6B 108(2) . .
H6A C6 H6B 120(3) . .
C8 C7 C3 120.6(3) . .
C8 C7 H7 119.7 . .
C3 C7 H7 119.7 . .
C7 C8 C9 120.2(3) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 121.8(3) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C2 C10 C9 116.5(2) . .
C2 C10 C11 124.1(2) . .
C9 C10 C11 119.4(2) . .
C10 C11 C13 110.0(2) . .
C10 C11 C12 113.1(2) . .
C13 C11 C12 109.2(2) . .
C10 C11 H11 108.1 . .
C13 C11 H11 108.1 . .
C12 C11 H11 108.1 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 N1 106.5(2) . .
C15 C14 H14 126.7 . .
N1 C14 H14 126.7 . .
C14 C15 N2 107.3(2) . .
C14 C15 H15 126.4 . .
N2 C15 H15 126.4 . .
C17 C16 C24 122.9(3) . .
C17 C16 N2 119.4(2) . .
C24 C16 N2 117.7(2) . .
C16 C17 C21 117.2(3) . .
C16 C17 C18 123.4(3) . .
C21 C17 C18 119.3(3) . .
C17 C18 C19 111.2(3) . .
C17 C18 C20 112.1(3) . .
C19 C18 C20 109.6(3) . .
C17 C18 H18 107.9 . .
C19 C18 H18 107.9 . .
C20 C18 H18 107.9 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C17 121.0(3) . .
C22 C21 H21 119.5 . .
C17 C21 H21 119.5 . .
C23 C22 C21 120.4(3) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 121.4(3) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C23 C24 C16 117.1(3) . .
C23 C24 C25 118.9(3) . .
C16 C24 C25 123.9(2) . .
C24 C25 C27 109.0(3) . .
C24 C25 C26 113.8(2) . .
C27 C25 C26 108.9(2) . .
C24 C25 H25 108.3 . .
C27 C25 H25 108.3 . .
C26 C25 H25 108.3 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C36 C28 C30 108.2(2) . .
C36 C28 C29 126.8(3) . .
C30 C28 C29 125.0(3) . .
C36 C28 Ru1 71.53(15) . .
C30 C28 Ru1 69.15(15) . .
C29 C28 Ru1 127.00(18) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C30 C28 107.4(2) . .
C32 C30 C31 125.5(3) . .
C28 C30 C31 126.8(3) . .
C32 C30 Ru1 74.29(17) . .
C28 C30 Ru1 71.42(15) . .
C31 C30 Ru1 124.45(19) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C34 C32 C30 108.1(2) . .
C34 C32 C33 126.5(3) . .
C30 C32 C33 125.2(3) . .
C34 C32 Ru1 70.16(16) . .
C30 C32 Ru1 67.16(15) . .
C33 C32 Ru1 132.5(2) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 C36 108.3(2) . .
C32 C34 C35 126.3(3) . .
C36 C34 C35 125.1(3) . .
C32 C34 Ru1 72.57(16) . .
C36 C34 Ru1 69.92(15) . .
C35 C34 Ru1 127.6(2) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C28 C36 C34 107.6(2) . .
C28 C36 C37 128.2(2) . .
C34 C36 C37 123.7(3) . .
C28 C36 Ru1 70.34(15) . .
C34 C36 Ru1 71.22(15) . .
C37 C36 Ru1 129.75(19) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C43 114.3(3) . .
C39 C38 B2 126.5(3) . .
C43 C38 B2 119.1(2) . .
F1 C39 C40 115.8(3) . .
F1 C39 C38 119.8(3) . .
C40 C39 C38 124.4(3) . .
F2 C40 C39 121.4(3) . .
F2 C40 C41 118.9(3) . .
C39 C40 C41 119.7(3) . .
F3 C41 C40 120.2(3) . .
F3 C41 C42 119.9(3) . .
C40 C41 C42 119.9(3) . .
F4 C42 C41 120.9(3) . .
F4 C42 C43 120.8(3) . .
C41 C42 C43 118.3(3) . .
F5 C43 C38 121.3(3) . .
F5 C43 C42 115.3(3) . .
C38 C43 C42 123.4(3) . .
C49 C44 C45 113.5(3) . .
C49 C44 B2 119.1(3) . .
C45 C44 B2 127.4(3) . .
F6 C45 C46 116.1(2) . .
F6 C45 C44 119.9(3) . .
C46 C45 C44 123.9(3) . .
F7 C46 C47 120.0(3) . .
F7 C46 C45 121.3(3) . .
C47 C46 C45 118.7(3) . .
F8 C47 C48 120.0(3) . .
F8 C47 C46 120.0(3) . .
C48 C47 C46 119.9(3) . .
F9 C48 C49 121.5(3) . .
F9 C48 C47 119.3(3) . .
C49 C48 C47 119.2(3) . .
F10 C49 C48 115.4(3) . .
F10 C49 C44 119.9(3) . .
C48 C49 C44 124.7(3) . .
C55 C50 C51 113.9(3) . .
C55 C50 B2 119.3(3) . .
C51 C50 B2 126.8(3) . .
F11 C51 C52 116.8(3) . .
F11 C51 C50 119.4(3) . .
C52 C51 C50 123.8(3) . .
F12 C52 C53 120.2(3) . .
F12 C52 C51 120.1(3) . .
C53 C52 C51 119.7(3) . .
F13 C53 C52 120.4(4) . .
F13 C53 C54 120.2(3) . .
C52 C53 C54 119.3(3) . .
F14 C54 C53 120.0(3) . .
F14 C54 C55 120.8(4) . .
C53 C54 C55 119.1(3) . .
F15 C55 C54 115.9(3) . .
F15 C55 C50 120.0(3) . .
C54 C55 C50 124.1(3) . .
C92 C91 C90A 118.4(4) . .
C92 C91 C90 118.4(4) . .
C92 C91 H91 120(2) . .
C90A C91 H91 121(2) . .
C90 C91 H91 121(2) . .
C91 C92 C90A 119.5(3) . 2_756
C91 C92 C90 119.5(3) . 2_756
C91 C92 H92 119(2) . .
C90A C92 H92 122(2) 2_756 .
C90 C92 H92 122(2) 2_756 .
C44 B2 C50 111.2(2) . .
C44 B2 C38 114.7(2) . .
C50 B2 C38 111.4(2) . .
C44 B2 H2 106.3(16) . .
C50 B2 H2 108.5(15) . .
C38 B2 H2 104.2(15) . .
C1 N1 C14 111.5(2) . .
C1 N1 C2 123.7(2) . .
C14 N1 C2 124.2(2) . .
C1 N2 C15 111.2(2) . .
C1 N2 C16 126.8(2) . .
C15 N2 C16 121.8(2) . .
C1 Ru1 C30 117.06(10) . .
C1 Ru1 C28 93.43(10) . .
C30 Ru1 C28 39.43(10) . .
C1 Ru1 C36 105.64(10) . .
C30 Ru1 C36 65.20(10) . .
C28 Ru1 C36 38.13(10) . .
C1 Ru1 C34 143.09(10) . .
C30 Ru1 C34 64.56(11) . .
C28 Ru1 C34 64.29(10) . .
C36 Ru1 C34 38.87(10) . .
C1 Ru1 C6 115.83(11) . .
C30 Ru1 C6 101.04(12) . .
C28 Ru1 C6 140.19(12) . .
C36 Ru1 C6 137.65(11) . .
C34 Ru1 C6 98.79(11) . .
C1 Ru1 C32 155.18(10) . .
C30 Ru1 C32 38.55(11) . .
C28 Ru1 C32 64.08(10) . .
C36 Ru1 C32 63.73(10) . .
C34 Ru1 C32 37.27(11) . .
C6 Ru1 C32 80.67(11) . .
C1 Ru1 C5 82.02(10) . .
C30 Ru1 C5 129.44(12) . .
C28 Ru1 C5 162.94(11) . .
C36 Ru1 C5 158.82(12) . .
C34 Ru1 C5 127.42(11) . .
C6 Ru1 C5 35.56(12) . .
C32 Ru1 C5 116.24(11) . .
F90 C90 C92 117.6(4) . 2_756
F90 C90 C91 120.2(5) . .
C92 C90 C91 122.2(4) 2_756 .
C92 C90A C91 122.2(4) 2_756 .
C92 C90A H90A 118.9 2_756 .
C91 C90A H90A 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.366(3) .
C1 N2 1.367(3) .
C1 Ru1 2.106(3) .
C2 C10 1.396(4) .
C2 C3 1.404(4) .
C2 N1 1.443(3) .
C3 C7 1.389(4) .
C3 C4 1.510(4) .
C4 C5 1.507(4) .
C4 H4A 1.04(3) .
C4 H4B 1.07(3) .
C5 C6 1.356(5) .
C5 Ru1 2.241(3) .
C5 H5 1.10(4) .
C6 Ru1 2.196(3) .
C6 H6A 0.99(3) .
C6 H6B 1.04(4) .
C7 C8 1.377(4) .
C7 H7 0.9500 .
C8 C9 1.381(4) .
C8 H8 0.9500 .
C9 C10 1.403(4) .
C9 H9 0.9500 .
C10 C11 1.518(4) .
C11 C13 1.534(4) .
C11 C12 1.537(4) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.337(4) .
C14 N1 1.393(3) .
C14 H14 0.9500 .
C15 N2 1.390(3) .
C15 H15 0.9500 .
C16 C17 1.400(4) .
C16 C24 1.403(4) .
C16 N2 1.454(3) .
C17 C21 1.402(4) .
C17 C18 1.530(4) .
C18 C19 1.532(4) .
C18 C20 1.532(5) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.381(5) .
C21 H21 0.9500 .
C22 C23 1.376(5) .
C22 H22 0.9500 .
C23 C24 1.397(4) .
C23 H23 0.9500 .
C24 C25 1.517(4) .
C25 C27 1.533(4) .
C25 C26 1.538(4) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C36 1.416(4) .
C28 C30 1.447(4) .
C28 C29 1.496(4) .
C28 Ru1 2.159(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C32 1.440(4) .
C30 C31 1.493(4) .
C30 Ru1 2.129(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C34 1.411(4) .
C32 C33 1.499(4) .
C32 Ru1 2.224(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C36 1.453(4) .
C34 C35 1.495(4) .
C34 Ru1 2.192(3) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.495(4) .
C36 Ru1 2.175(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.374(4) .
C38 C43 1.386(4) .
C38 B2 1.651(4) .
C39 F1 1.361(3) .
C39 C40 1.363(4) .
C40 F2 1.355(3) .
C40 C41 1.367(4) .
C41 F3 1.351(3) .
C41 C42 1.369(4) .
C42 F4 1.341(3) .
C42 C43 1.403(4) .
C43 F5 1.350(3) .
C44 C49 1.385(4) .
C44 C45 1.390(4) .
C44 B2 1.636(4) .
C45 F6 1.351(3) .
C45 C46 1.387(4) .
C46 F7 1.341(3) .
C46 C47 1.373(4) .
C47 F8 1.351(3) .
C47 C48 1.368(4) .
C48 F9 1.354(3) .
C48 C49 1.365(4) .
C49 F10 1.362(3) .
C50 C55 1.379(4) .
C50 C51 1.385(4) .
C50 B2 1.643(4) .
C51 F11 1.354(3) .
C51 C52 1.371(4) .
C52 F12 1.354(4) .
C52 C53 1.363(5) .
C53 F13 1.351(4) .
C53 C54 1.374(5) .
C54 F14 1.350(4) .
C54 C55 1.375(5) .
C55 F15 1.357(4) .
C91 C92 1.366(6) .
C91 C90A 1.380(5) .
C91 C90 1.380(5) .
C91 H91 1.00(4) .
C92 C90A 1.366(6) 2_756
C92 C90 1.366(6) 2_756
C92 H92 0.97(4) .
B2 H2 1.17(3) .
C90 F90 1.257(6) .
C90 C92 1.366(6) 2_756
C90A C92 1.366(6) 2_756
C90A H90A 0.9500 .
