#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:30:34 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178873 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/02/4110273.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_4110273
loop_
_publ_author_name
'Kari A. McGee'
'David J. Veltkamp'
'Brian J. Marquardt'
'Kent R. Mann'
_publ_section_title
;
 Porous Crystalline Ruthenium Complexes Are Oxygen Sensors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15092
_journal_page_last               15093
_journal_paper_doi               10.1021/ja0681772
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         '2(C32 H12 B F24), C36 H24 N6 Ru'
_chemical_formula_sum            'C100 H48 B2 F48 N6 Ru'
_chemical_formula_weight         2368.13
_chemical_name_common            05060x
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.4360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.846(2)
_cell_length_b                   14.9030(10)
_cell_length_c                   24.2010(16)
_cell_measurement_reflns_used    3569
_cell_measurement_temperature    100(2)
_cell_volume                     9689.0(11)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker, SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57467
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.950000
_exptl_absorpt_correction_T_min  0.843863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       block
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         11134
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0609P)²+39.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                9524
_reflns_number_total             11134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0681772rom20061115_113104.cif
_cod_data_source_block           05060x
_cod_original_cell_volume        9688.9(11)
_cod_database_code               4110273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ru1 Ru 0.5000 0.082749(18) 0.7500 0.01321(8) Uani 1 2 d S
N1 N 0.54342(8) -0.01835(14) 0.74359(10) 0.0174(4) Uani 1 1 d .
C1 C 0.58062(10) -0.06406(18) 0.78972(12) 0.0233(5) Uani 1 1 d .
H1A H 0.5906 -0.0491 0.8325 0.028 Uiso 1 1 calc R
B1 B 0.70086(10) 0.40360(18) 0.63759(12) 0.0143(5) Uani 1 1 d .
N2 N 0.46926(7) 0.07501(13) 0.65266(9) 0.0144(4) Uani 1 1 d .
C2 C 0.60577(11) -0.1335(2) 0.77800(14) 0.0291(6) Uani 1 1 d .
H2A H 0.6324 -0.1639 0.8124 0.035 Uiso 1 1 calc R
N3 N 0.45600(7) 0.18924(14) 0.74667(9) 0.0156(4) Uani 1 1 d .
C3 C 0.59179(11) -0.15730(19) 0.71670(13) 0.0277(6) Uani 1 1 d .
H3A H 0.6087 -0.2041 0.7083 0.033 Uiso 1 1 calc R
C4 C 0.55216(10) -0.11157(18) 0.66658(12) 0.0221(5) Uani 1 1 d .
C5 C 0.52916(9) -0.04200(16) 0.68225(11) 0.0170(5) Uani 1 1 d .
C6 C 0.48963(9) 0.00856(16) 0.63357(11) 0.0164(5) Uani 1 1 d .
C7 C 0.47304(10) -0.01092(18) 0.56937(12) 0.0201(5) Uani 1 1 d .
C8 C 0.43451(10) 0.04264(19) 0.52357(12) 0.0216(5) Uani 1 1 d .
H8A H 0.4220 0.0316 0.4796 0.026 Uiso 1 1 calc R
C9 C 0.41527(9) 0.11074(18) 0.54295(12) 0.0204(5) Uani 1 1 d .
H9A H 0.3897 0.1481 0.5125 0.024 Uiso 1 1 calc R
C10 C 0.43351(9) 0.12495(17) 0.60799(12) 0.0176(5) Uani 1 1 d .
H10A H 0.4197 0.1723 0.6207 0.021 Uiso 1 1 calc R
C11 C 0.53379(11) -0.13134(18) 0.60055(13) 0.0262(6) Uani 1 1 d .
H11A H 0.5483 -0.1789 0.5891 0.031 Uiso 1 1 calc R
C12 C 0.49612(11) -0.08331(19) 0.55443(13) 0.0252(6) Uani 1 1 d .
H12A H 0.4848 -0.0979 0.5112 0.030 Uiso 1 1 calc R
C13 C 0.41119(9) 0.18740(19) 0.74267(12) 0.0204(5) Uani 1 1 d .
H13A H 0.3968 0.1309 0.7424 0.024 Uiso 1 1 calc R
C14 C 0.38482(10) 0.2655(2) 0.73889(13) 0.0252(6) Uani 1 1 d .
H14A H 0.3529 0.2613 0.7357 0.030 Uiso 1 1 calc R
C15 C 0.40463(11) 0.3479(2) 0.73976(13) 0.0259(6) Uani 1 1 d .
H15A H 0.3867 0.4011 0.7370 0.031 Uiso 1 1 calc R
C16 C 0.45224(10) 0.35278(18) 0.74484(12) 0.0211(5) Uani 1 1 d .
C17 C 0.47610(9) 0.27133(17) 0.74774(11) 0.0166(5) Uani 1 1 d .
C18 C 0.47720(12) 0.43514(19) 0.74734(14) 0.0278(6) Uani 1 1 d .
H18A H 0.4613 0.4907 0.7452 0.033 Uiso 1 1 calc R
C19 C 0.71284(9) 0.30853(16) 0.61360(11) 0.0156(4) Uani 1 1 d .
C20 C 0.75327(9) 0.25246(17) 0.65049(12) 0.0184(5) Uani 1 1 d .
H20A H 0.7747 0.2675 0.6937 0.022 Uiso 1 1 calc R
C21 C 0.76332(10) 0.17492(17) 0.62601(13) 0.0216(5) Uani 1 1 d .
C22 C 0.73340(10) 0.15114(18) 0.56297(13) 0.0226(5) Uani 1 1 d .
H22A H 0.7402 0.0988 0.5461 0.027 Uiso 1 1 calc R
C23 C 0.69312(10) 0.20619(18) 0.52516(12) 0.0204(5) Uani 1 1 d .
C24 C 0.68314(9) 0.28271(17) 0.54978(12) 0.0178(5) Uani 1 1 d .
H24A H 0.6553 0.3188 0.5226 0.021 Uiso 1 1 calc R
C25 C 0.80909(5) 0.11711(9) 0.67055(7) 0.0288(6) Uani 1 1 d .
F1 F 0.80814(6) 0.10014(15) 0.72416(9) 0.0622(7) Uani 0.900(3) 1 calc PRU
F2 F 0.85079(5) 0.16153(11) 0.68410(10) 0.0536(7) Uani 0.900(3) 1 calc PRU
F3 F 0.80782(7) 0.03983(11) 0.64180(9) 0.0819(11) Uani 0.900(3) 1 calc PRU
F1' F 0.83636(7) 0.10086(16) 0.64255(8) 0.0622(7) Uani 0.100(3) 1 calc PRU
F2' F 0.79371(5) 0.03947(11) 0.68261(12) 0.0536(7) Uani 0.100(3) 1 calc PRU
F3' F 0.83668(6) 0.16117(11) 0.72491(7) 0.0819(11) Uani 0.100(3) 1 calc PRU
C26 C 0.65966(11) 0.1815(2) 0.45732(13) 0.0282(6) Uani 1 1 d .
F4 F 0.63615(9) 0.25130(14) 0.42060(9) 0.0530(6) Uani 1 1 d .
F5 F 0.62432(8) 0.12280(16) 0.45016(10) 0.0494(5) Uani 1 1 d .
F6 F 0.68420(8) 0.14146(15) 0.43121(9) 0.0432(5) Uani 1 1 d .
C27 C 0.70472(9) 0.47994(16) 0.59105(11) 0.0150(4) Uani 1 1 d .
C28 C 0.75045(9) 0.50452(16) 0.59575(11) 0.0156(4) Uani 1 1 d .
H28A H 0.7803 0.4792 0.6286 0.019 Uiso 1 1 calc R
C29 C 0.75322(9) 0.56459(16) 0.55380(12) 0.0166(5) Uani 1 1 d .
C30 C 0.71068(9) 0.60198(17) 0.50386(12) 0.0185(5) Uani 1 1 d .
H30A H 0.7127 0.6430 0.4752 0.022 Uiso 1 1 calc R
C31 C 0.66533(9) 0.57707(17) 0.49761(12) 0.0194(5) Uani 1 1 d .
C32 C 0.66242(9) 0.51749(17) 0.54011(11) 0.0171(5) Uani 1 1 d .
H32A H 0.6306 0.5019 0.5342 0.021 Uiso 1 1 calc R
C33 C 0.80236(10) 0.58990(18) 0.56001(13) 0.0218(5) Uani 1 1 d .
F7 F 0.80968(7) 0.55137(14) 0.51499(10) 0.0375(4) Uani 1 1 d .
F8 F 0.80684(7) 0.67781(12) 0.55395(10) 0.0383(5) Uani 1 1 d .
F9 F 0.84100(6) 0.56532(15) 0.61551(9) 0.0414(5) Uani 1 1 d .
C34 C 0.61804(11) 0.6152(2) 0.44562(15) 0.0323(7) Uani 1 1 d .
F10 F 0.59499(10) 0.6677(2) 0.46928(12) 0.0757(9) Uani 1 1 d .
F11 F 0.58474(9) 0.55466(17) 0.41230(12) 0.0731(9) Uani 1 1 d .
F12 F 0.62383(7) 0.66890(15) 0.40638(9) 0.0454(5) Uani 1 1 d .
C35 C 0.64444(9) 0.40700(16) 0.62837(11) 0.0145(4) Uani 1 1 d .
C36 C 0.62677(9) 0.48930(16) 0.63792(11) 0.0173(5) Uani 1 1 d .
H36A H 0.6487 0.5393 0.6528 0.021 Uiso 1 1 calc R
C37 C 0.57835(10) 0.49984(17) 0.62632(12) 0.0186(5) Uani 1 1 d .
C38 C 0.54555(9) 0.42754(17) 0.60712(12) 0.0181(5) Uani 1 1 d .
H38A H 0.5123 0.4346 0.5990 0.022 Uiso 1 1 calc R
C39 C 0.56294(9) 0.34482(16) 0.60014(11) 0.0149(4) Uani 1 1 d .
C40 C 0.61118(9) 0.33482(16) 0.60984(11) 0.0143(4) Uani 1 1 d .
H40A H 0.6217 0.2776 0.6037 0.017 Uiso 1 1 calc R
C41 C 0.56043(11) 0.59004(18) 0.63454(14) 0.0254(6) Uani 1 1 d .
F13 F 0.51275(8) 0.60434(14) 0.59338(12) 0.0534(6) Uani 1 1 d .
F14 F 0.56567(9) 0.60067(13) 0.69234(10) 0.0426(5) Uani 1 1 d .
F15 F 0.58558(9) 0.65769(12) 0.62722(12) 0.0480(6) Uani 1 1 d .
C42 C 0.52817(9) 0.26675(17) 0.58131(12) 0.0177(5) Uani 1 1 d .
F16 F 0.55129(6) 0.18750(10) 0.59147(9) 0.0298(4) Uani 1 1 d .
F17 F 0.49341(6) 0.26813(11) 0.51952(7) 0.0267(3) Uani 1 1 d .
F18 F 0.50299(6) 0.26498(12) 0.61349(8) 0.0268(3) Uani 1 1 d .
C43 C 0.73906(9) 0.41884(16) 0.71356(11) 0.0153(4) Uani 1 1 d .
C44 C 0.77174(9) 0.49101(16) 0.74095(11) 0.0152(4) Uani 1 1 d .
H44A H 0.7728 0.5368 0.7143 0.018 Uiso 1 1 calc R
C45 C 0.80294(9) 0.49757(16) 0.80653(11) 0.0161(5) Uani 1 1 d .
C46 C 0.80234(9) 0.43369(17) 0.84750(12) 0.0195(5) Uani 1 1 d .
H46A H 0.8235 0.4388 0.8921 0.023 Uiso 1 1 calc R
C47 C 0.76984(10) 0.36160(18) 0.82152(12) 0.0209(5) Uani 1 1 d .
C48 C 0.73900(9) 0.35494(17) 0.75629(12) 0.0187(5) Uani 1 1 d .
H48A H 0.7170 0.3052 0.7399 0.022 Uiso 1 1 calc R
C49 C 0.83997(10) 0.57239(17) 0.83267(12) 0.0191(5) Uani 1 1 d .
F19 F 0.88182(6) 0.55172(13) 0.83112(10) 0.0383(5) Uani 1 1 d .
F20 F 0.82343(7) 0.64850(11) 0.79961(8) 0.0344(4) Uani 1 1 d .
F21 F 0.85408(7) 0.59231(12) 0.89297(8) 0.0317(4) Uani 1 1 d .
C50 C 0.76749(12) 0.2922(2) 0.86505(13) 0.0342(7) Uani 1 1 d .
F22 F 0.73539(12) 0.3182(2) 0.88576(13) 0.0723(8) Uani 1 1 d .
F23 F 0.80988(9) 0.28096(17) 0.91710(10) 0.0651(8) Uani 1 1 d .
F24 F 0.74923(10) 0.21542(14) 0.83738(9) 0.0563(7) 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'
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
N3 Ru1 N3 79.48(12) 2_656 .
N3 Ru1 N2 90.68(8) 2_656 .
N3 Ru1 N2 94.24(8) . .
N3 Ru1 N2 94.24(8) 2_656 2_656
N3 Ru1 N2 90.68(8) . 2_656
N2 Ru1 N2 173.60(11) . 2_656
N3 Ru1 N1 173.31(8) 2_656 2_656
N3 Ru1 N1 97.19(8) . 2_656
N2 Ru1 N1 95.37(8) . 2_656
N2 Ru1 N1 79.94(8) 2_656 2_656
N3 Ru1 N1 97.19(8) 2_656 .
N3 Ru1 N1 173.31(8) . .
N2 Ru1 N1 79.94(8) . .
N2 Ru1 N1 95.37(8) 2_656 .
N1 Ru1 N1 86.69(12) 2_656 .
C1 N1 C5 117.6(2) . .
C1 N1 Ru1 129.24(18) . .
C5 N1 Ru1 113.13(16) . .
N1 C1 C2 122.9(2) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C19 B1 C43 110.71(19) . .
C19 B1 C35 112.72(19) . .
C43 B1 C35 106.10(19) . .
C19 B1 C27 104.50(18) . .
C43 B1 C27 114.69(19) . .
C35 B1 C27 108.28(19) . .
C10 N2 C6 117.7(2) . .
C10 N2 Ru1 128.94(17) . .
C6 N2 Ru1 113.31(16) . .
C3 C2 C1 119.8(3) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C13 N3 C17 117.6(2) . .
C13 N3 Ru1 128.56(18) . .
C17 N3 Ru1 113.85(16) . .
C2 C3 C4 119.1(2) . .
C2 C3 H3A 120.5 . .
C4 C3 H3A 120.5 . .
C3 C4 C5 117.6(2) . .
C3 C4 C11 124.1(2) . .
C5 C4 C11 118.3(2) . .
N1 C5 C4 123.0(2) . .
N1 C5 C6 116.6(2) . .
C4 C5 C6 120.4(2) . .
N2 C6 C7 122.9(2) . .
N2 C6 C5 116.9(2) . .
C7 C6 C5 120.2(2) . .
C6 C7 C8 117.4(2) . .
C6 C7 C12 118.5(2) . .
C8 C7 C12 124.0(2) . .
C9 C8 C7 119.4(2) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C8 C9 C10 119.6(2) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
N2 C10 C9 122.9(2) . .
N2 C10 H10A 118.6 . .
C9 C10 H10A 118.6 . .
C12 C11 C4 121.1(3) . .
C12 C11 H11A 119.4 . .
C4 C11 H11A 119.4 . .
C11 C12 C7 121.4(2) . .
C11 C12 H12A 119.3 . .
C7 C12 H12A 119.3 . .
N3 C13 C14 122.4(2) . .
N3 C13 H13A 118.8 . .
C14 C13 H13A 118.8 . .
C15 C14 C13 120.4(2) . .
C15 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
C14 C15 C16 119.0(2) . .
C14 C15 H15A 120.5 . .
C16 C15 H15A 120.5 . .
C17 C16 C15 117.2(2) . .
C17 C16 C18 118.7(2) . .
C15 C16 C18 124.1(2) . .
N3 C17 C16 123.5(2) . .
N3 C17 C17 116.40(13) . 2_656
C16 C17 C17 120.11(15) . 2_656
C18 C18 C16 121.15(16) 2_656 .
C18 C18 H18A 119.4 2_656 .
C16 C18 H18A 119.4 . .
C20 C19 C24 115.6(2) . .
C20 C19 B1 125.1(2) . .
C24 C19 B1 119.1(2) . .
C19 C20 C21 122.4(2) . .
C19 C20 H20A 118.8 . .
C21 C20 H20A 118.8 . .
C22 C21 C20 120.7(2) . .
C22 C21 C25 120.6(2) . .
C20 C21 C25 118.7(2) . .
C21 C22 C23 118.0(2) . .
C21 C22 H22A 121.0 . .
C23 C22 H22A 121.0 . .
C24 C23 C22 121.1(2) . .
C24 C23 C26 119.7(2) . .
C22 C23 C26 119.3(2) . .
C23 C24 C19 122.2(2) . .
C23 C24 H24A 118.9 . .
C19 C24 H24A 118.9 . .
F4 C26 F5 106.4(3) . .
F4 C26 F6 106.4(2) . .
F5 C26 F6 105.1(2) . .
F4 C26 C23 113.4(2) . .
F5 C26 C23 112.4(2) . .
F6 C26 C23 112.5(2) . .
C32 C27 C28 115.5(2) . .
C32 C27 B1 122.0(2) . .
C28 C27 B1 122.1(2) . .
C29 C28 C27 121.9(2) . .
C29 C28 H28A 119.0 . .
C27 C28 H28A 119.0 . .
C28 C29 C30 121.6(2) . .
C28 C29 C33 120.9(2) . .
C30 C29 C33 117.6(2) . .
C31 C30 C29 117.4(2) . .
C31 C30 H30A 121.3 . .
C29 C30 H30A 121.3 . .
C30 C31 C32 121.3(2) . .
C30 C31 C34 120.5(2) . .
C32 C31 C34 118.2(2) . .
C31 C32 C27 122.3(2) . .
C31 C32 H32A 118.8 . .
C27 C32 H32A 118.8 . .
F8 C33 F9 106.9(2) . .
F8 C33 F7 105.2(2) . .
F9 C33 F7 106.0(2) . .
F8 C33 C29 113.0(2) . .
F9 C33 C29 113.0(2) . .
F7 C33 C29 112.1(2) . .
F11 C34 F12 108.6(3) . .
F11 C34 F10 104.0(3) . .
F12 C34 F10 103.8(3) . .
F11 C34 C31 113.8(3) . .
F12 C34 C31 114.6(2) . .
F10 C34 C31 111.1(3) . .
C40 C35 C36 116.1(2) . .
C40 C35 B1 125.5(2) . .
C36 C35 B1 118.3(2) . .
C37 C36 C35 122.1(2) . .
C37 C36 H36A 118.9 . .
C35 C36 H36A 118.9 . .
C36 C37 C38 120.9(2) . .
C36 C37 C41 120.3(2) . .
C38 C37 C41 118.8(2) . .
C39 C38 C37 117.9(2) . .
C39 C38 H38A 121.1 . .
C37 C38 H38A 121.1 . .
C38 C39 C40 121.2(2) . .
C38 C39 C42 117.8(2) . .
C40 C39 C42 121.0(2) . .
C39 C40 C35 121.7(2) . .
C39 C40 H40A 119.2 . .
C35 C40 H40A 119.2 . .
F13 C41 F15 106.3(3) . .
F13 C41 F14 106.6(2) . .
F15 C41 F14 105.7(2) . .
F13 C41 C37 112.8(2) . .
F15 C41 C37 112.5(2) . .
F14 C41 C37 112.4(2) . .
F16 C42 F18 106.5(2) . .
F16 C42 F17 106.2(2) . .
F18 C42 F17 105.81(19) . .
F16 C42 C39 113.2(2) . .
F18 C42 C39 111.8(2) . .
F17 C42 C39 112.8(2) . .
C44 C43 C48 115.7(2) . .
C44 C43 B1 126.2(2) . .
C48 C43 B1 118.1(2) . .
C45 C44 C43 121.7(2) . .
C45 C44 H44A 119.1 . .
C43 C44 H44A 119.1 . .
C46 C45 C44 121.5(2) . .
C46 C45 C49 119.1(2) . .
C44 C45 C49 119.3(2) . .
C45 C46 C47 118.0(2) . .
C45 C46 H46A 121.0 . .
C47 C46 H46A 121.0 . .
C48 C47 C46 120.5(2) . .
C48 C47 C50 120.3(2) . .
C46 C47 C50 119.1(2) . .
C47 C48 C43 122.6(2) . .
C47 C48 H48A 118.7 . .
C43 C48 H48A 118.7 . .
F21 C49 F20 106.8(2) . .
F21 C49 F19 106.2(2) . .
F20 C49 F19 105.5(2) . .
F21 C49 C45 113.5(2) . .
F20 C49 C45 113.1(2) . .
F19 C49 C45 111.2(2) . .
F24 C50 F23 111.0(3) . .
F24 C50 F22 103.2(3) . .
F23 C50 F22 104.2(3) . .
F24 C50 C47 113.6(2) . .
F23 C50 C47 113.2(2) . .
F22 C50 C47 110.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 2.064(2) 2_656
Ru1 N3 2.064(2) .
Ru1 N2 2.066(2) .
Ru1 N2 2.066(2) 2_656
Ru1 N1 2.072(2) 2_656
Ru1 N1 2.072(2) .
N1 C1 1.330(3) .
N1 C5 1.371(3) .
C1 C2 1.403(4) .
C1 H1A 0.9500 .
B1 C19 1.640(4) .
B1 C43 1.640(3) .
B1 C35 1.643(3) .
B1 C27 1.646(3) .
N2 C10 1.329(3) .
N2 C6 1.369(3) .
C2 C3 1.373(4) .
C2 H2A 0.9500 .
N3 C13 1.338(3) .
N3 C17 1.366(3) .
C3 C4 1.404(4) .
C3 H3A 0.9500 .
C4 C5 1.410(4) .
C4 C11 1.439(4) .
C5 C6 1.425(3) .
C6 C7 1.407(3) .
C7 C8 1.408(4) .
C7 C12 1.433(4) .
C8 C9 1.370(4) .
C8 H8A 0.9500 .
C9 C10 1.403(3) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.354(4) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.396(4) .
C13 H13A 0.9500 .
C14 C15 1.368(4) .
C14 H14A 0.9500 .
C15 C16 1.414(4) .
C15 H15A 0.9500 .
C16 C17 1.403(3) .
C16 C18 1.434(4) .
C17 C17 1.424(5) 2_656
C18 C18 1.348(6) 2_656
C18 H18A 0.9500 .
C19 C20 1.399(3) .
C19 C24 1.408(3) .
C20 C21 1.401(4) .
C20 H20A 0.9500 .
C21 C22 1.386(4) .
C21 C25 1.550(3) .
C22 C23 1.392(4) .
C22 H22A 0.9500 .
C23 C24 1.390(4) .
C23 C26 1.494(4) .
C24 H24A 0.9500 .
C26 F4 1.329(4) .
C26 F5 1.341(4) .
C26 F6 1.341(3) .
C27 C32 1.398(3) .
C27 C28 1.407(3) .
C28 C29 1.387(3) .
C28 H28A 0.9500 .
C29 C30 1.391(3) .
C29 C33 1.496(3) .
C30 C31 1.382(4) .
C30 H30A 0.9500 .
C31 C32 1.395(3) .
C31 C34 1.493(4) .
C32 H32A 0.9500 .
C33 F8 1.333(3) .
C33 F9 1.336(3) .
C33 F7 1.345(3) .
C34 F11 1.306(4) .
C34 F12 1.320(3) .
C34 F10 1.359(4) .
C35 C40 1.399(3) .
C35 C36 1.407(3) .
C36 C37 1.387(4) .
C36 H36A 0.9500 .
C37 C38 1.392(4) .
C37 C41 1.503(4) .
C38 C39 1.387(3) .
C38 H38A 0.9500 .
C39 C40 1.396(3) .
C39 C42 1.494(3) .
C40 H40A 0.9500 .
C41 F13 1.327(3) .
C41 F15 1.336(3) .
C41 F14 1.336(3) .
C42 F16 1.338(3) .
C42 F18 1.344(3) .
C42 F17 1.345(3) .
C43 C44 1.398(3) .
C43 C48 1.406(3) .
C44 C45 1.397(3) .
C44 H44A 0.9500 .
C45 C46 1.381(3) .
C45 C49 1.496(3) .
C46 C47 1.391(4) .
C46 H46A 0.9500 .
C47 C48 1.390(3) .
C47 C50 1.503(4) .
C48 H48A 0.9500 .
C49 F21 1.335(3) .
C49 F20 1.336(3) .
C49 F19 1.345(3) .
C50 F24 1.305(4) .
C50 F23 1.306(4) .
C50 F22 1.367(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Ru1 N1 C1 90.2(2) 2_656 .
N3 Ru1 N1 C1 149.9(6) . .
N2 Ru1 N1 C1 179.6(2) . .
N2 Ru1 N1 C1 -4.8(2) 2_656 .
N1 Ru1 N1 C1 -84.4(2) 2_656 .
N3 Ru1 N1 C5 -92.87(17) 2_656 .
N3 Ru1 N1 C5 -33.1(8) . .
N2 Ru1 N1 C5 -3.46(16) . .
N2 Ru1 N1 C5 172.16(17) 2_656 .
N1 Ru1 N1 C5 92.60(18) 2_656 .
C5 N1 C1 C2 0.9(4) . .
Ru1 N1 C1 C2 177.8(2) . .
N3 Ru1 N2 C10 -79.7(2) 2_656 .
N3 Ru1 N2 C10 -0.2(2) . .
N2 Ru1 N2 C10 140.0(2) 2_656 .
N1 Ru1 N2 C10 97.5(2) 2_656 .
N1 Ru1 N2 C10 -176.9(2) . .
N3 Ru1 N2 C6 100.20(16) 2_656 .
N3 Ru1 N2 C6 179.70(16) . .
N2 Ru1 N2 C6 -40.11(15) 2_656 .
N1 Ru1 N2 C6 -82.65(17) 2_656 .
N1 Ru1 N2 C6 3.02(16) . .
N1 C1 C2 C3 -0.7(5) . .
N3 Ru1 N3 C13 179.3(3) 2_656 .
N2 Ru1 N3 C13 89.4(2) . .
N2 Ru1 N3 C13 -86.5(2) 2_656 .
N1 Ru1 N3 C13 -6.6(2) 2_656 .
N1 Ru1 N3 C13 118.6(7) . .
N3 Ru1 N3 C17 0.45(12) 2_656 .
N2 Ru1 N3 C17 -89.45(16) . .
N2 Ru1 N3 C17 94.64(16) 2_656 .
N1 Ru1 N3 C17 174.58(16) 2_656 .
N1 Ru1 N3 C17 -60.2(8) . .
C1 C2 C3 C4 -0.2(5) . .
C2 C3 C4 C5 0.9(4) . .
C2 C3 C4 C11 -179.2(3) . .
C1 N1 C5 C4 -0.2(4) . .
Ru1 N1 C5 C4 -177.5(2) . .
C1 N1 C5 C6 -179.3(2) . .
Ru1 N1 C5 C6 3.4(3) . .
C3 C4 C5 N1 -0.7(4) . .
C11 C4 C5 N1 179.3(2) . .
C3 C4 C5 C6 178.3(2) . .
C11 C4 C5 C6 -1.6(4) . .
C10 N2 C6 C7 -2.6(3) . .
Ru1 N2 C6 C7 177.52(19) . .
C10 N2 C6 C5 177.7(2) . .
Ru1 N2 C6 C5 -2.2(3) . .
N1 C5 C6 N2 -0.8(3) . .
C4 C5 C6 N2 -180.0(2) . .
N1 C5 C6 C7 179.5(2) . .
C4 C5 C6 C7 0.4(4) . .
N2 C6 C7 C8 1.6(4) . .
C5 C6 C7 C8 -178.8(2) . .
N2 C6 C7 C12 -178.6(2) . .
C5 C6 C7 C12 1.1(4) . .
C6 C7 C8 C9 0.4(4) . .
C12 C7 C8 C9 -179.5(3) . .
C7 C8 C9 C10 -1.3(4) . .
C6 N2 C10 C9 1.7(3) . .
Ru1 N2 C10 C9 -178.44(18) . .
C8 C9 C10 N2 0.2(4) . .
C3 C4 C11 C12 -178.5(3) . .
C5 C4 C11 C12 1.4(4) . .
C4 C11 C12 C7 0.0(4) . .
C6 C7 C12 C11 -1.3(4) . .
C8 C7 C12 C11 178.6(3) . .
C17 N3 C13 C14 0.7(4) . .
Ru1 N3 C13 C14 -178.03(19) . .
N3 C13 C14 C15 -0.6(4) . .
C13 C14 C15 C16 -0.3(4) . .
C14 C15 C16 C17 1.0(4) . .
C14 C15 C16 C18 -178.9(3) . .
C13 N3 C17 C16 0.0(3) . .
Ru1 N3 C17 C16 178.93(18) . .
C13 N3 C17 C17 179.8(3) . 2_656
Ru1 N3 C17 C17 -1.3(3) . 2_656
C15 C16 C17 N3 -0.8(4) . .
C18 C16 C17 N3 179.0(2) . .
C15 C16 C17 C17 179.4(3) . 2_656
C18 C16 C17 C17 -0.8(4) . 2_656
C17 C16 C18 C18 -0.3(5) . 2_656
C15 C16 C18 C18 179.5(3) . 2_656
C43 B1 C19 C20 -6.6(3) . .
C35 B1 C19 C20 -125.3(2) . .
C27 B1 C19 C20 117.4(2) . .
C43 B1 C19 C24 178.7(2) . .
C35 B1 C19 C24 60.0(3) . .
C27 B1 C19 C24 -57.3(3) . .
C24 C19 C20 C21 -0.9(4) . .
B1 C19 C20 C21 -175.8(2) . .
C19 C20 C21 C22 0.9(4) . .
C19 C20 C21 C25 179.9(2) . .
C20 C21 C22 C23 -0.4(4) . .
C25 C21 C22 C23 -179.4(2) . .
C21 C22 C23 C24 0.0(4) . .
C21 C22 C23 C26 -178.9(2) . .
C22 C23 C24 C19 0.0(4) . .
C26 C23 C24 C19 178.9(2) . .
C20 C19 C24 C23 0.4(3) . .
B1 C19 C24 C23 175.7(2) . .
C24 C23 C26 F4 26.2(4) . .
C22 C23 C26 F4 -154.9(3) . .
C24 C23 C26 F5 -94.6(3) . .
C22 C23 C26 F5 84.3(3) . .
C24 C23 C26 F6 147.0(3) . .
C22 C23 C26 F6 -34.1(4) . .
C19 B1 C27 C32 102.4(2) . .
C43 B1 C27 C32 -136.2(2) . .
C35 B1 C27 C32 -18.0(3) . .
C19 B1 C27 C28 -70.7(3) . .
C43 B1 C27 C28 50.7(3) . .
C35 B1 C27 C28 168.9(2) . .
C32 C27 C28 C29 2.2(3) . .
B1 C27 C28 C29 175.7(2) . .
C27 C28 C29 C30 -1.6(4) . .
C27 C28 C29 C33 179.7(2) . .
C28 C29 C30 C31 0.1(4) . .
C33 C29 C30 C31 178.8(2) . .
C29 C30 C31 C32 0.6(4) . .
C29 C30 C31 C34 179.3(3) . .
C30 C31 C32 C27 0.1(4) . .
C34 C31 C32 C27 -178.6(3) . .
C28 C27 C32 C31 -1.5(4) . .
B1 C27 C32 C31 -175.0(2) . .
C28 C29 C33 F8 -135.2(3) . .
C30 C29 C33 F8 46.0(3) . .
C28 C29 C33 F9 -13.7(4) . .
C30 C29 C33 F9 167.6(2) . .
C28 C29 C33 F7 106.0(3) . .
C30 C29 C33 F7 -72.7(3) . .
C30 C31 C34 F11 128.9(3) . .
C32 C31 C34 F11 -52.4(4) . .
C30 C31 C34 F12 3.2(4) . .
C32 C31 C34 F12 -178.1(3) . .
C30 C31 C34 F10 -114.0(3) . .
C32 C31 C34 F10 64.7(4) . .
C19 B1 C35 C40 7.6(3) . .
C43 B1 C35 C40 -113.7(2) . .
C27 B1 C35 C40 122.7(2) . .
C19 B1 C35 C36 -170.5(2) . .
C43 B1 C35 C36 68.2(3) . .
C27 B1 C35 C36 -55.4(3) . .
C40 C35 C36 C37 -3.5(3) . .
B1 C35 C36 C37 174.8(2) . .
C35 C36 C37 C38 2.8(4) . .
C35 C36 C37 C41 -177.4(2) . .
C36 C37 C38 C39 0.1(4) . .
C41 C37 C38 C39 -179.7(2) . .
C37 C38 C39 C40 -2.2(4) . .
C37 C38 C39 C42 178.3(2) . .
C38 C39 C40 C35 1.5(4) . .
C42 C39 C40 C35 -179.1(2) . .
C36 C35 C40 C39 1.3(3) . .
B1 C35 C40 C39 -176.8(2) . .
C36 C37 C41 F13 146.1(3) . .
C38 C37 C41 F13 -34.0(4) . .
C36 C37 C41 F15 25.9(4) . .
C38 C37 C41 F15 -154.3(3) . .
C36 C37 C41 F14 -93.3(3) . .
C38 C37 C41 F14 86.6(3) . .
C38 C39 C42 F16 -163.9(2) . .
C40 C39 C42 F16 16.7(3) . .
C38 C39 C42 F18 -43.6(3) . .
C40 C39 C42 F18 136.9(2) . .
C38 C39 C42 F17 75.5(3) . .
C40 C39 C42 F17 -103.9(3) . .
C19 B1 C43 C44 120.9(2) . .
C35 B1 C43 C44 -116.5(2) . .
C27 B1 C43 C44 3.0(3) . .
C19 B1 C43 C48 -60.3(3) . .
C35 B1 C43 C48 62.3(3) . .
C27 B1 C43 C48 -178.2(2) . .
C48 C43 C44 C45 1.3(3) . .
B1 C43 C44 C45 -179.9(2) . .
C43 C44 C45 C46 -1.1(4) . .
C43 C44 C45 C49 175.2(2) . .
C44 C45 C46 C47 0.5(4) . .
C49 C45 C46 C47 -175.8(2) . .
C45 C46 C47 C48 -0.2(4) . .
C45 C46 C47 C50 -178.6(3) . .
C46 C47 C48 C43 0.5(4) . .
C50 C47 C48 C43 178.8(3) . .
C44 C43 C48 C47 -1.0(4) . .
B1 C43 C48 C47 -179.9(2) . .
C46 C45 C49 F21 -27.0(3) . .
C44 C45 C49 F21 156.6(2) . .
C46 C45 C49 F20 -148.9(2) . .
C44 C45 C49 F20 34.8(3) . .
C46 C45 C49 F19 92.7(3) . .
C44 C45 C49 F19 -83.7(3) . .
C48 C47 C50 F24 22.6(5) . .
C46 C47 C50 F24 -159.0(3) . .
C48 C47 C50 F23 150.4(3) . .
C46 C47 C50 F23 -31.2(4) . .
C48 C47 C50 F22 -93.0(3) . .
C46 C47 C50 F22 85.3(3) . .
