#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:42:29 +0300 (Tue, 05 May 2020) $
#$Revision: 251556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126173.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_7126173
loop_
_publ_author_name
'Shing, Ka-Pan'
'Wan, Qingyun'
'Chang, Xiao-Yong'
'Che, Chi-Ming'
_publ_section_title
;
 The first crystallographically characterised ruthenium(vi) alkylimido
 porphyrin competent for aerobic epoxidation and hydrogen atom
 abstraction.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4428
_journal_page_last               4431
_journal_paper_doi               10.1039/c9cc09972g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C48 H26 F8 N6 Ru, 3(C6 H6)'
_chemical_formula_sum            'C66 H44 F8 N6 Ru'
_chemical_formula_weight         1174.14
_chemical_properties_physical    Oxygen-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6211(4)
_cell_length_b                   12.9645(4)
_cell_length_c                   17.2046(5)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.31
_cell_measurement_theta_min      3.50
_cell_volume                     2815.12(15)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32379
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.300
_diffrn_reflns_theta_max         67.300
_diffrn_reflns_theta_min         4.270
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1011 before and 0.0582 after correction. The Ratio of minimum to maximum transmission is 0.7055. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2609
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0606
_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)+(0.1047P)²+5.5861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2282
_reflns_number_total             2609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09972g2.cif
_cod_data_source_block           cxy380_0m
_cod_depositor_comments
'Adding full bibliography for 7126171--7126173.cif.'
_cod_database_code               7126173
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18_$1-C17 = C18-C17 = C18_$2-C18 = C18_$2-C17_$2
 1.39 with sigma of 0.02
 C25-C24 = C24-C23 = C21-C20 = C23-C22 = C20-C19
 1.39 with sigma of 0.02
 C14-C14_$1 = C15_$1-C14_$1 = C16_$1-C15_$1 = C16-C16_$1
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F2) = Uanis(F2A)
Uanis(F1) = Uanis(F1A)
Uanis(C10A) = Uanis(C10)
Uanis(C9A) = Uanis(C9)
Uanis(C8A) = Uanis(C8)
Uanis(C6A) = Uanis(C6)
Uanis(C7A) = Uanis(C7)
Uanis(C11A) = Uanis(C11)
Uanis(C22) = Uanis(C21) = Uanis(C23) = Uanis(C20) = Uanis(C24) = Uanis(C19) =
Uanis(C25)
4. Others
 Sof(F1A)=Sof(F2A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10A)=Sof(C11A)=Sof(C6A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=FVAR(1)
 Sof(C18)=Sof(H18)=1-FVAR(2)
 Sof(C17)=Sof(H17)=0.5*(1-FVAR(3))
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=0.5*FVAR(3)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=1-FVAR(3)
 Sof(C22)=Sof(H22)=Sof(C25)=Sof(H25)=0.5*(1-FVAR(4))
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=FVAR(3)
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C8(H8), C9(H9), C10(H10), C8A(H8A), C9A(H9A), C10A(H10A),
 C22(H22), C23(H23), C24(H24), C25(H25), C14(H14), C15(H15), C16(H16), C19(H19),
  C20(H20), C21(H21), C17(H17), C18(H18)
5.b Fitted hexagon refined as free rotating group:
 C7A(C8A,C9A,C10A,C11A,C6A)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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_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 0.500000 0.500000 0.500000 0.0379(3) Uani 1 4 d S T P . .
N1 N 0.6409(3) 0.4235(4) 0.500000 0.0449(11) Uani 1 2 d S T P . .
N2 N 0.500000 0.500000 0.6200(3) 0.0362(10) Uani 1 2 d S T P . .
N3 N 0.4232(3) 0.3626(4) 0.500000 0.0419(10) Uani 1 2 d S T P . .
C1 C 0.7920(3) 0.3391(4) 0.5387(3) 0.0596(12) Uani 1 1 d . . . . .
H1 H 0.844727 0.309540 0.571213 0.072 Uiso 1 1 calc R . . . .
C2 C 0.6971(3) 0.3922(3) 0.5644(2) 0.0485(10) Uani 1 1 d . . . . .
C3 C 0.6677(3) 0.4075(3) 0.6414(2) 0.0469(9) Uani 1 1 d . . . . .
C4 C 0.5760(3) 0.4581(3) 0.6670(2) 0.0432(9) Uani 1 1 d . . . . .
C5 C 0.5465(4) 0.4745(4) 0.7465(3) 0.0516(10) Uani 1 1 d . . . . .
H5 H 0.585453 0.453445 0.790998 0.062 Uiso 1 1 calc R . . . .
C12 C 0.3779(5) 0.2872(5) 0.500000 0.0527(14) Uani 1 2 d S T P . .
C13 C 0.3211(6) 0.1884(6) 0.500000 0.0690(19) Uani 1 2 d S T P . .
H13A H 0.304337 0.168655 0.446405 0.104 Uiso 0.5 1 calc GR . . A -1
H13B H 0.255232 0.195445 0.529754 0.104 Uiso 0.5 1 calc GR . . A -1
H13C H 0.365622 0.135221 0.523841 0.104 Uiso 0.5 1 calc GR . . A -1
F1 F 0.8607(4) 0.5039(3) 0.6899(4) 0.0761(18) Uani 0.800(7) 1 d . . . B 1
F2 F 0.6341(3) 0.2213(3) 0.7205(3) 0.0697(13) Uani 0.800(7) 1 d . . . B 1
C6 C 0.7400(8) 0.3632(6) 0.7028(6) 0.0478(14) Uani 0.800(7) 1 d . . . B 1
C7 C 0.8367(8) 0.4082(6) 0.7203(6) 0.055(2) Uani 0.800(7) 1 d . . . B 1
C8 C 0.9133(5) 0.3648(7) 0.7678(4) 0.0552(19) Uani 0.800(7) 1 d . . . B 1
H8 H 0.978474 0.399226 0.777210 0.066 Uiso 0.800(7) 1 calc R . . B 1
C9 C 0.8925(7) 0.2721(7) 0.8004(5) 0.0582(16) Uani 0.800(7) 1 d . . . B 1
H9 H 0.944170 0.240836 0.832969 0.070 Uiso 0.800(7) 1 calc R . . B 1
C10 C 0.7974(5) 0.2218(5) 0.7872(4) 0.0561(16) Uani 0.800(7) 1 d . . . B 1
H10 H 0.781946 0.157426 0.810931 0.067 Uiso 0.800(7) 1 calc R . . B 1
C11 C 0.7254(5) 0.2697(5) 0.7375(4) 0.0497(14) Uani 0.800(7) 1 d . . . B 1
F1A F 0.8243(19) 0.5014(17) 0.7189(18) 0.0761(18) Uani 0.200(7) 1 d . . . B 2
F2A F 0.6532(12) 0.1950(13) 0.6702(13) 0.0697(13) Uani 0.200(7) 1 d . . . B 2
C7A C 0.825(4) 0.4132(19) 0.735(2) 0.055(2) Uani 0.200(7) 1 d . . . B 2
C8A C 0.890(3) 0.361(3) 0.787(2) 0.0552(19) Uani 0.200(7) 1 d G . . B 2
H8A H 0.943505 0.397707 0.814918 0.066 Uiso 0.200(7) 1 calc R . . B 2
C9A C 0.878(2) 0.256(3) 0.7983(17) 0.0582(16) Uani 0.200(7) 1 d G . . B 2
H9A H 0.922666 0.220119 0.833805 0.070 Uiso 0.200(7) 1 calc R . . B 2
C10A C 0.800(2) 0.2022(18) 0.7577(15) 0.0561(16) Uani 0.200(7) 1 d G . . B 2
H10A H 0.791814 0.130128 0.765352 0.067 Uiso 0.200(7) 1 calc R . . B 2
C11A C 0.7349(18) 0.254(2) 0.7058(14) 0.0497(14) Uani 0.200(7) 1 d G . . B 2
C6A C 0.747(3) 0.360(2) 0.695(2) 0.0478(14) Uani 0.200(7) 1 d G . . B 2
C22 C 0.028(2) 0.175(3) 0.500000 0.0930(19) Uani 0.358(11) 2 d DS T P C 2
H22 H 0.003362 0.106099 0.500001 0.112 Uiso 0.358(11) 2 calc RS T P C 2
C23 C 0.0438(18) 0.2217(17) 0.5714(11) 0.0930(19) Uani 0.358(11) 1 d D . . C 2
H23 H 0.031205 0.186741 0.619034 0.112 Uiso 0.358(11) 1 calc R . . C 2
C24 C 0.0798(17) 0.3230(17) 0.5686(11) 0.0930(19) Uani 0.358(11) 1 d D . . C 2
H24 H 0.096923 0.357427 0.615716 0.112 Uiso 0.358(11) 1 calc R . . C 2
C25 C 0.091(2) 0.374(3) 0.500000 0.0930(19) Uani 0.358(11) 2 d DS T P C 2
H25 H 0.106867 0.445301 0.500001 0.112 Uiso 0.358(11) 2 calc RS T P C 2
C14 C 0.7984(9) 0.0432(9) 0.5404(3) 0.077(4) Uani 0.439(7) 1 d D . . D 1
H14 H 0.858591 0.020552 0.568836 0.092 Uiso 0.439(7) 1 calc R . . D 1
C15 C 0.7091(8) 0.0767(7) 0.5776(6) 0.070(4) Uani 0.439(7) 1 d D . . D 1
H15 H 0.708098 0.074336 0.632817 0.084 Uiso 0.439(7) 1 calc R . . D 1
C16 C 0.6204(8) 0.1137(11) 0.5401(3) 0.068(3) Uani 0.439(7) 1 d D . . D 1
H16 H 0.561126 0.138465 0.568615 0.082 Uiso 0.439(7) 1 calc R . . D 1
C19 C 0.1045(10) 0.3544(10) 0.5383(7) 0.0930(19) Uani 0.642(11) 1 d D . . C 1
H19 H 0.129914 0.413376 0.565204 0.112 Uiso 0.642(11) 1 calc R . . C 1
C20 C 0.0690(10) 0.2719(10) 0.5798(7) 0.0930(19) Uani 0.642(11) 1 d D . . C 1
H20 H 0.071726 0.273143 0.634943 0.112 Uiso 0.642(11) 1 calc R . . C 1
C21 C 0.0288(10) 0.1857(11) 0.5416(7) 0.0930(19) Uani 0.642(11) 1 d D . . C 1
H21 H 0.002073 0.128435 0.570019 0.112 Uiso 0.642(11) 1 calc R . . C 1
C17 C 0.587(5) 0.084(4) 0.500000 0.066(17) Uani 0.121(14) 2 d DS TU P D 2
H17 H 0.642069 0.134745 0.500000 0.079 Uiso 0.121(14) 2 calc RS T P D 2
C18 C 0.538(3) 0.039(3) 0.563(2) 0.066(13) Uani 0.121(14) 1 d D U . D 2
H18 H 0.558759 0.064195 0.613021 0.079 Uiso 0.121(14) 1 calc R . . D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
N1 Ru1 N1 180.0 . 5_666 ?
N1 Ru1 N2 90.0 . 5_666 ?
N1 Ru1 N2 90.0 5_666 5_666 ?
N1 Ru1 N2 90.0 . . ?
N1 Ru1 N2 90.0 5_666 . ?
N2 Ru1 N2 180.0 5_666 . ?
N3 Ru1 N1 90.58(18) 5_666 . ?
N3 Ru1 N1 89.42(18) 5_666 5_666 ?
N3 Ru1 N1 89.42(18) . . ?
N3 Ru1 N1 90.58(18) . 5_666 ?
N3 Ru1 N2 90.0 5_666 5_666 ?
N3 Ru1 N2 90.0 . . ?
N3 Ru1 N2 90.0 . 5_666 ?
N3 Ru1 N2 90.0 5_666 . ?
N3 Ru1 N3 180.0 5_666 . ?
C2 N1 Ru1 126.4(2) 6_556 . ?
C2 N1 Ru1 126.4(2) . . ?
C2 N1 C2 107.1(4) . 6_556 ?
C4 N2 Ru1 126.3(2) . . ?
C4 N2 Ru1 126.3(2) 2_665 . ?
C4 N2 C4 107.5(5) 2_665 . ?
C12 N3 Ru1 178.2(5) . . ?
C1 C1 H1 126.1 6_556 . ?
C1 C1 C2 107.8(3) 6_556 . ?
C2 C1 H1 126.1 . . ?
N1 C2 C1 108.6(4) . . ?
N1 C2 C3 125.9(4) . . ?
C3 C2 C1 125.4(4) . . ?
C2 C3 C4 125.9(4) . . ?
C2 C3 C6 116.8(5) . . ?
C2 C3 C6A 110.2(17) . . ?
C4 C3 C6 117.3(5) . . ?
C4 C3 C6A 123.9(17) . . ?
N2 C4 C3 125.4(4) . . ?
N2 C4 C5 108.8(4) . . ?
C3 C4 C5 125.7(4) . . ?
C4 C5 H5 126.3 . . ?
C5 C5 C4 107.4(2) 2_665 . ?
C5 C5 H5 126.3 2_665 . ?
N3 C12 C13 179.0(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C6 C3 121.7(7) . . ?
C11 C6 C3 124.2(7) . . ?
C11 C6 C7 113.5(5) . . ?
F1 C7 C6 119.3(7) . . ?
F1 C7 C8 115.8(8) . . ?
C6 C7 C8 124.9(5) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 118.1(6) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.2(6) . . ?
C11 C10 H10 121.4 . . ?
F2 C11 C6 115.8(6) . . ?
F2 C11 C10 119.0(6) . . ?
C6 C11 C10 125.2(6) . . ?
F1A C7A C8A 129(3) . . ?
F1A C7A C6A 111(3) . . ?
C8A C7A C6A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A F2A 116.4(19) . . ?
C10A C11A C6A 120.0 . . ?
C6A C11A F2A 123.5(19) . . ?
C7A C6A C3 125(2) . . ?
C11A C6A C3 115(2) . . ?
C11A C6A C7A 120.0 . . ?
C23 C22 H22 117.3 6_556 . ?
C23 C22 H22 117.3 . . ?
C22 C23 H23 122.3 . . ?
C22 C23 C24 115(2) . . ?
C24 C23 H23 122.3 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.7 6_556 . ?
C24 C25 H25 119.7 . . ?
C14 C14 H14 121.0 6_556 . ?
C15 C14 C14 117.9(5) . 6_556 ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 117.9 . . ?
C14 C15 C16 124.1(9) . . ?
C16 C15 H15 117.9 . . ?
C15 C16 C16 117.9(5) . 6_556 ?
C15 C16 H16 121.0 . . ?
C16 C16 H16 121.0 6_556 . ?
C19 C19 H19 119.2 6_556 . ?
C19 C19 C20 121.6(8) 6_556 . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(12) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C21 118.1(8) . 6_556 ?
C20 C21 H21 120.9 . . ?
C21 C21 H21 120.9 6_556 . ?
C18 C17 H17 128.1 . . ?
C18 C17 H17 128.1 6_556 . ?
C18 C17 C18 104(5) 6_556 . ?
C17 C18 H18 116.0 . . ?
C18 C18 H18 116.0 2_655 . ?
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 N1 2.036(4) . ?
Ru1 N1 2.036(4) 5_666 ?
Ru1 N2 2.064(5) . ?
Ru1 N2 2.064(5) 5_666 ?
Ru1 N3 2.027(5) . ?
Ru1 N3 2.027(5) 5_666 ?
N1 C2 1.378(5) . ?
N1 C2 1.378(5) 6_556 ?
N2 C4 1.368(5) 2_665 ?
N2 C4 1.368(5) . ?
N3 C12 1.133(8) . ?
C1 C1 1.331(10) 6_556 ?
C1 H1 0.9500 . ?
C1 C2 1.451(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.401(5) . ?
C3 C6 1.509(9) . ?
C3 C6A 1.49(3) . ?
C4 C5 1.434(6) . ?
C5 C5 1.347(9) 2_665 ?
C5 H5 0.9500 . ?
C12 C13 1.468(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F1 C7 1.380(9) . ?
F2 C11 1.345(7) . ?
C6 C7 1.385(8) . ?
C6 C11 1.364(9) . ?
C7 C8 1.385(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(8) . ?
F1A C7A 1.18(3) . ?
F2A C11A 1.42(3) . ?
C7A C8A 1.3900 . ?
C7A C6A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A C6A 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.382(17) . ?
C22 C23 1.382(17) 6_556 ?
C23 H23 0.9500 . ?
C23 C24 1.390(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.359(18) . ?
C25 H25 0.9500 . ?
C14 C14 1.389(10) 6_556 ?
C14 H14 0.9500 . ?
C14 C15 1.368(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(9) . ?
C16 C16 1.381(10) 6_556 ?
C16 H16 0.9500 . ?
C19 C19 1.32(2) 6_556 ?
C19 H19 0.9500 . ?
C19 C20 1.362(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(14) . ?
C21 C21 1.43(2) 6_556 ?
C21 H21 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.387(12) 6_556 ?
C17 C18 1.387(12) . ?
C18 C18 1.40(2) 2_655 ?
C18 H18 0.9500 . ?
