#------------------------------------------------------------------------------
#$Date: 2019-11-03 12:25:37 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/82/4128255.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_4128255
loop_
_publ_author_name
'Gonell, Sergio'
'Massey, Marsha D.'
'Moseley, Ian P.'
'Schauer, Cynthia K.'
'Muckerman, James T.'
'Miller, Alexander J. M.'
_publ_section_title
;
 The Trans Effect in Electrocatalytic CO₂ Reduction:
 Mechanistic Studies of Asymmetric Ruthenium Pyridyl-Carbene Catalysts.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6658
_journal_page_last               6671
_journal_paper_doi               10.1021/jacs.9b01735
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C29 H19 N6 O Ru, 2(C F3 O3 S), C5.08 O3'
_chemical_formula_sum            'C36.08 H19 F6 N6 O10 Ru S2'
_chemical_formula_weight         975.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.047(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0654(11)
_cell_length_b                   18.8075(13)
_cell_length_c                   15.5986(11)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.229
_cell_measurement_theta_min      3.441
_cell_volume                     3768.3(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37088
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.339
_diffrn_reflns_theta_min         3.441
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.282
_exptl_absorpt_correction_T_max  0.7881
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0756 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.7488. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       block
_exptl_crystal_F_000             1950
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+8.7900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6061
_reflns_number_total             7097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01735_si_002.cif
_cod_data_source_block           x1610002
_cod_database_code               4128255
_shelx_shelxl_version_number     2016/6
_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_max   0.732
_shelx_estimated_absorpt_t_min   0.634
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F6) = Uanis(F7)
3. Others
 Sof(C32)=1-FVAR(1)
 Sof(C31)=FVAR(1)
 Sof(F9)=1-FVAR(2)
 Sof(F5)=FVAR(2)
 Sof(F7)=1-FVAR(3)
 Sof(F6)=FVAR(3)
 Sof(F8)=1-FVAR(4)
 Sof(F4)=FVAR(4)
 Fixed Sof: C34(0.75) C36(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C8(H8), C21(H21), C23(H23), C18(H18), C16(H16), C27(H27), C22(H22),
 C7(H7), C6(H6), C14(H14), C12(H12), C28(H28), C11(H11), C17(H17), C29(H29),
 C26(H26), C13(H13), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.27853(2) 0.30441(2) 0.84187(2) 0.01514(10) Uani 1 1 d . . . .
N3 N 0.2613(3) 0.20345(17) 0.8795(2) 0.0184(7) Uani 1 1 d . . . .
N2 N 0.4222(3) 0.25918(16) 0.8632(2) 0.0170(6) Uani 1 1 d . . . .
N4 N 0.1332(3) 0.31003(18) 0.8479(2) 0.0212(7) Uani 1 1 d . . . .
N1 N 0.3471(3) 0.33967(17) 0.9838(2) 0.0183(7) Uani 1 1 d . . . .
N6 N 0.3339(3) 0.44814(16) 0.9114(2) 0.0183(7) Uani 1 1 d . . . .
C24 C 0.1739(3) 0.1866(2) 0.8900(3) 0.0218(8) Uani 1 1 d . . . .
C15 C 0.5047(3) 0.2921(2) 0.8587(3) 0.0214(8) Uani 1 1 d . . . .
H15 H 0.498584 0.340662 0.840497 0.026 Uiso 1 1 calc R . . .
C8 C 0.3773(3) 0.2982(2) 1.0601(3) 0.0226(8) Uani 1 1 d . . . .
H8 H 0.367148 0.248266 1.051881 0.027 Uiso 1 1 calc R . . .
C19 C 0.4308(3) 0.1885(2) 0.8878(3) 0.0196(8) Uani 1 1 d . . . .
C20 C 0.3390(3) 0.1564(2) 0.8953(3) 0.0192(8) Uani 1 1 d . . . .
C21 C 0.3285(4) 0.0870(2) 0.9200(3) 0.0253(9) Uani 1 1 d . . . .
H21 H 0.382292 0.053299 0.930391 0.030 Uiso 1 1 calc R . . .
C3 C 0.2355(4) 0.4413(2) 0.6585(3) 0.0309(10) Uani 1 1 d . . . .
C9 C 0.2952(4) 0.5265(2) 0.7960(3) 0.0248(9) Uani 1 1 d . . . .
C23 C 0.1602(4) 0.1175(2) 0.9153(3) 0.0267(9) Uani 1 1 d . . . .
H23 H 0.098753 0.104641 0.922976 0.032 Uiso 1 1 calc R . . .
C18 C 0.5227(3) 0.1517(2) 0.9071(3) 0.0253(9) Uani 1 1 d . . . .
H18 H 0.527364 0.102680 0.922911 0.030 Uiso 1 1 calc R . . .
C16 C 0.5983(3) 0.2576(2) 0.8796(3) 0.0257(9) Uani 1 1 d . . . .
H16 H 0.655919 0.282741 0.877487 0.031 Uiso 1 1 calc R . . .
C10 C 0.3333(3) 0.5217(2) 0.8933(3) 0.0228(8) Uani 1 1 d . . . .
C27 C -0.0545(4) 0.3025(3) 0.8663(4) 0.0395(12) Uani 1 1 d . . . .
H27 H -0.118616 0.300179 0.872914 0.047 Uiso 1 1 calc R . . .
C22 C 0.2384(4) 0.0678(2) 0.9292(3) 0.0281(9) Uani 1 1 d . . . .
H22 H 0.229753 0.020264 0.945175 0.034 Uiso 1 1 calc R . . .
C7 C 0.4222(4) 0.3247(2) 1.1495(3) 0.0347(11) Uani 1 1 d . . . .
H7 H 0.443000 0.293683 1.202072 0.042 Uiso 1 1 calc R . . .
C6 C 0.4370(5) 0.3973(2) 1.1621(3) 0.0406(13) Uani 1 1 d . . . .
H6 H 0.466814 0.416789 1.223599 0.049 Uiso 1 1 calc R . . .
C14 C 0.2803(5) 0.5915(2) 0.7495(3) 0.0384(12) Uani 1 1 d . . . .
H14 H 0.254018 0.594278 0.682991 0.046 Uiso 1 1 calc R . . .
C12 C 0.3447(5) 0.6474(2) 0.9029(4) 0.0426(13) Uani 1 1 d . . . .
H12 H 0.361757 0.690033 0.938648 0.051 Uiso 1 1 calc R . . .
C28 C -0.0231(4) 0.3650(3) 0.8397(3) 0.0353(11) Uani 1 1 d . . . .
H28 H -0.065810 0.406145 0.827062 0.042 Uiso 1 1 calc R . . .
C11 C 0.3591(4) 0.5829(2) 0.9490(3) 0.0307(10) Uani 1 1 d . . . .
H11 H 0.385258 0.580302 1.015446 0.037 Uiso 1 1 calc R . . .
N5 N 0.2757(3) 0.45776(17) 0.7597(2) 0.0211(7) Uani 1 1 d . . . .
C25 C 0.1011(3) 0.2473(2) 0.8731(3) 0.0223(8) Uani 1 1 d . . . .
C4 C 0.3638(3) 0.4106(2) 0.9961(3) 0.0188(8) Uani 1 1 d . . . .
C17 C 0.6075(3) 0.1865(2) 0.9034(3) 0.0277(9) Uani 1 1 d . . . .
H17 H 0.670998 0.161888 0.917120 0.033 Uiso 1 1 calc R . . .
C29 C 0.0711(3) 0.3673(2) 0.8315(3) 0.0257(9) Uani 1 1 d . . . .
H29 H 0.092627 0.410645 0.813752 0.031 Uiso 1 1 calc R . . .
C1 C 0.2970(3) 0.4094(2) 0.8282(3) 0.0182(8) Uani 1 1 d . . . .
C26 C 0.0088(4) 0.2430(3) 0.8832(3) 0.0322(10) Uani 1 1 d . . . .
H26 H -0.011570 0.199475 0.901734 0.039 Uiso 1 1 calc R . . .
C13 C 0.3057(5) 0.6517(2) 0.8047(4) 0.0479(15) Uani 1 1 d . . . .
H13 H 0.296598 0.697039 0.775694 0.058 Uiso 1 1 calc R . . .
S2 S 0.08597(8) 0.60344(5) 0.44863(7) 0.0214(2) Uani 1 1 d . . . .
F3 F 0.1736(2) 0.69581(14) 0.3755(2) 0.0355(6) Uani 1 1 d . . . .
F1 F 0.1440(2) 0.73636(13) 0.49121(18) 0.0322(6) Uani 1 1 d . . . .
F2 F 0.0178(2) 0.72333(14) 0.3552(2) 0.0400(7) Uani 1 1 d . . . .
C30 C 0.1062(3) 0.6942(2) 0.4155(3) 0.0250(9) Uani 1 1 d . . . .
O4 O 0.0486(3) 0.56513(17) 0.3613(2) 0.0343(7) Uani 1 1 d . . . .
O3 O 0.1889(2) 0.58359(15) 0.5136(2) 0.0270(6) Uani 1 1 d . . . .
O2 O 0.0118(3) 0.61375(18) 0.4889(3) 0.0403(8) Uani 1 1 d . . . .
S1 S 0.51919(8) 0.42030(5) 0.68004(7) 0.0239(2) Uani 1 1 d . . . .
O1 O 0.1953(2) 0.27008(17) 0.6353(2) 0.0295(7) Uani 1 1 d . . . .
O6 O 0.4631(3) 0.35616(18) 0.6460(3) 0.0540(12) Uani 1 1 d . . . .
O5 O 0.4902(3) 0.47926(18) 0.6156(3) 0.0391(8) Uani 1 1 d . . . .
O7 O 0.5363(4) 0.43766(18) 0.7744(3) 0.0476(10) Uani 1 1 d . . . .
C2 C 0.2242(3) 0.2833(2) 0.7131(3) 0.0207(8) Uani 1 1 d . . . .
C5 C 0.4078(4) 0.4413(2) 1.0845(3) 0.0306(10) Uani 1 1 d . . . .
H5 H 0.417765 0.491320 1.091522 0.037 Uiso 1 1 calc R . . .
C31 C 0.6547(15) 0.409(2) 0.6977(18) 0.040(7) Uani 0.69(9) 1 d . P A 1
F6 F 0.696(4) 0.364(4) 0.771(5) 0.052(2) Uani 0.13(5) 1 d . P A 1
F5 F 0.6635(6) 0.4029(4) 0.6166(5) 0.052(2) Uani 0.631(12) 1 d . P A 1
F4 F 0.7134(4) 0.4643(3) 0.7435(4) 0.054(2) Uani 0.644(14) 1 d . P A 1
C32 C 0.635(3) 0.376(3) 0.675(2) 0.027(9) Uani 0.31(9) 1 d . P A 2
F9 F 0.6119(8) 0.3378(6) 0.5983(6) 0.059(4) Uani 0.369(12) 1 d . P A 2
F7 F 0.6907(5) 0.3430(8) 0.7464(10) 0.052(2) Uani 0.87(5) 1 d . P A 2
F8 F 0.7035(9) 0.4253(6) 0.6746(11) 0.050(5) Uani 0.356(14) 1 d . P A 2
O9 O 0.1382(3) 0.53709(17) 1.0006(3) 0.0310(7) Uiso 1 1 d . . . .
O8 O 0.0307(3) 0.55741(19) 0.8008(2) 0.0341(7) Uiso 1 1 d . . . .
O10 O 0.1772(4) 0.3875(3) 1.1093(3) 0.0618(11) Uiso 1 1 d . . . .
C33 C 0.0591(5) 0.5965(3) 0.8098(4) 0.0451(13) Uiso 1 1 d . . . .
C35 C 0.1743(4) 0.5346(2) 1.0484(4) 0.0298(10) Uiso 1 1 d . . . .
C37 C 0.1311(4) 0.3896(3) 1.1627(4) 0.0353(10) Uiso 1 1 d . . . .
C34 C 0.0847(11) 0.5989(7) 0.9056(9) 0.089(3) Uiso 0.75 1 d . P . .
C36 C 0.2092(13) 0.4775(9) 1.1462(11) 0.041(4) Uiso 0.3333 1 d . P . .
C38 C 0.0567(17) 0.4283(11) 1.1672(15) 0.204(8) 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 0.0181 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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 '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 N2 78.16(13) . .
N3 Ru1 N4 78.47(13) . .
N3 Ru1 N1 92.73(12) . .
N2 Ru1 N1 87.84(12) . .
N4 Ru1 N2 156.13(13) . .
N4 Ru1 N1 88.51(13) . .
C1 Ru1 N3 169.41(14) . .
C1 Ru1 N2 104.94(14) . .
C1 Ru1 N4 97.24(14) . .
C1 Ru1 N1 77.40(14) . .
C2 Ru1 N3 93.81(15) . .
C2 Ru1 N2 91.73(15) . .
C2 Ru1 N4 94.57(15) . .
C2 Ru1 N1 173.21(15) . .
C2 Ru1 C1 96.19(16) . .
C24 N3 Ru1 118.6(3) . .
C24 N3 C20 122.5(3) . .
C20 N3 Ru1 118.9(3) . .
C15 N2 Ru1 127.2(3) . .
C15 N2 C19 118.7(3) . .
C19 N2 Ru1 114.0(3) . .
C25 N4 Ru1 114.2(3) . .
C29 N4 Ru1 127.2(3) . .
C29 N4 C25 118.6(4) . .
C8 N1 Ru1 126.0(3) . .
C8 N1 C4 118.3(3) . .
C4 N1 Ru1 115.6(2) . .
C4 N6 C10 131.1(3) . .
C1 N6 C10 110.9(3) . .
C1 N6 C4 118.0(3) . .
N3 C24 C23 119.6(4) . .
N3 C24 C25 113.3(3) . .
C23 C24 C25 127.1(4) . .
N2 C15 C16 122.2(4) . .
N1 C8 C7 122.7(4) . .
N2 C19 C20 115.9(3) . .
N2 C19 C18 120.7(4) . .
C18 C19 C20 123.3(4) . .
N3 C20 C19 112.9(3) . .
N3 C20 C21 119.9(4) . .
C21 C20 C19 127.1(4) . .
C22 C21 C20 118.8(4) . .
C10 C9 C14 122.2(4) . .
C10 C9 N5 108.0(3) . .
N5 C9 C14 129.7(4) . .
C22 C23 C24 118.5(4) . .
C17 C18 C19 119.9(4) . .
C17 C16 C15 119.6(4) . .
C9 C10 N6 104.4(3) . .
C9 C10 C11 120.8(4) . .
C11 C10 N6 134.8(4) . .
C28 C27 C26 119.1(4) . .
C21 C22 C23 120.6(4) . .
C8 C7 C6 119.0(4) . .
C7 C6 C5 119.5(4) . .
C13 C14 C9 116.7(4) . .
C11 C12 C13 121.8(4) . .
C27 C28 C29 119.4(4) . .
C12 C11 C10 117.0(4) . .
C9 N5 C3 123.8(3) . .
C1 N5 C3 125.0(3) . .
C1 N5 C9 111.2(3) . .
N4 C25 C24 115.4(4) . .
C26 C25 N4 121.2(4) . .
C26 C25 C24 123.4(4) . .
N1 C4 N6 113.3(3) . .
N1 C4 C5 122.2(4) . .
C5 C4 N6 124.5(4) . .
C16 C17 C18 118.8(4) . .
N4 C29 C28 122.0(4) . .
N6 C1 Ru1 115.4(3) . .
N5 C1 Ru1 138.9(3) . .
N5 C1 N6 105.4(3) . .
C25 C26 C27 119.6(4) . .
C14 C13 C12 121.5(4) . .
O4 S2 C30 103.8(2) . .
O4 S2 O3 114.35(19) . .
O3 S2 C30 102.26(19) . .
O2 S2 C30 102.8(2) . .
O2 S2 O4 115.6(2) . .
O2 S2 O3 115.4(2) . .
F3 C30 S2 111.9(3) . .
F3 C30 F1 107.3(4) . .
F3 C30 F2 107.3(4) . .
F1 C30 S2 110.7(3) . .
F2 C30 S2 111.8(3) . .
F2 C30 F1 107.5(3) . .
O6 S1 O5 115.9(2) . .
O6 S1 O7 114.5(2) . .
O6 S1 C31 110.1(15) . .
O6 S1 C32 88(2) . .
O5 S1 C31 100.2(7) . .
O5 S1 C32 108.5(11) . .
O7 S1 O5 115.1(2) . .
O7 S1 C31 98.3(10) . .
O7 S1 C32 111.2(12) . .
O1 C2 Ru1 177.2(4) . .
C6 C5 C4 118.2(4) . .
F6 C31 S1 105(2) . .
F5 C31 S1 111.4(15) . .
F5 C31 F6 126(4) . .
F5 C31 F4 107.4(18) . .
F4 C31 S1 112(2) . .
F4 C31 F6 94(4) . .
F9 C32 S1 113(2) . .
F9 C32 F8 106.5(15) . .
F7 C32 S1 115.7(15) . .
F7 C32 F9 111(4) . .
F7 C32 F8 99(3) . .
F8 C32 S1 110(4) . .
C35 O9 C34 142.1(7) . .
C33 O8 C34 54.8(6) . .
C33 O8 C38 100.7(10) . 3_567
C38 O8 C34 72.9(9) 3_567 .
C37 O10 C36 83.4(6) . .
O8 C33 C34 96.2(8) . .
O8 C33 C38 53.6(8) . 3_567
C34 C33 C38 70.4(9) . 3_567
O9 C35 C36 140.8(8) . .
O10 C37 C38 134.7(11) . .
O9 C34 C38 107.6(9) . 3_567
O8 C34 O9 111.9(7) . .
O8 C34 C38 49.7(7) . 3_567
C33 C34 O9 135.0(9) . .
C33 C34 O8 28.9(4) . .
C33 C34 C38 66.5(9) . 3_567
C35 C36 O10 110.7(9) . .
O8 C38 C33 25.6(4) 3_567 3_567
O8 C38 C34 57.4(8) 3_567 3_567
C33 C38 C34 43.1(6) 3_567 3_567
C37 C38 O8 152.8(17) . 3_567
C37 C38 C33 131.1(15) . 3_567
C37 C38 C34 118.9(15) . 3_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 2.031(3) .
Ru1 N2 2.091(3) .
Ru1 N4 2.088(4) .
Ru1 N1 2.129(3) .
Ru1 C1 2.014(4) .
Ru1 C2 1.877(4) .
N3 C24 1.344(5) .
N3 C20 1.348(5) .
N2 C15 1.342(5) .
N2 C19 1.376(5) .
N4 C25 1.376(5) .
N4 C29 1.343(5) .
N1 C8 1.340(5) .
N1 C4 1.354(5) .
N6 C10 1.412(5) .
N6 C4 1.403(5) .
N6 C1 1.393(5) .
C24 C23 1.394(6) .
C24 C25 1.483(6) .
C15 C16 1.381(6) .
C8 C7 1.369(6) .
C19 C20 1.472(6) .
C19 C18 1.386(6) .
C20 C21 1.386(6) .
C21 C22 1.380(6) .
C3 N5 1.476(5) .
C9 C10 1.391(6) .
C9 C14 1.395(6) .
C9 N5 1.393(5) .
C23 C22 1.392(7) .
C18 C17 1.382(6) .
C16 C17 1.381(6) .
C10 C11 1.397(6) .
C27 C28 1.378(7) .
C27 C26 1.387(7) .
C7 C6 1.383(7) .
C6 C5 1.385(6) .
C14 C13 1.378(7) .
C12 C11 1.383(7) .
C12 C13 1.402(7) .
C28 C29 1.383(7) .
N5 C1 1.341(5) .
C25 C26 1.373(6) .
C4 C5 1.386(6) .
S2 C30 1.840(4) .
S2 O4 1.437(3) .
S2 O3 1.438(3) .
S2 O2 1.433(3) .
F3 C30 1.331(5) .
F1 C30 1.339(5) .
F2 C30 1.334(5) .
S1 O6 1.421(3) .
S1 O5 1.440(3) .
S1 O7 1.429(4) .
S1 C31 1.824(12) .
S1 C32 1.86(2) .
O1 C2 1.139(5) .
C31 F6 1.35(4) .
C31 F5 1.33(2) .
C31 F4 1.34(5) .
C32 F9 1.32(6) .
C32 F7 1.24(2) .
C32 F8 1.33(6) .
O9 C35 0.712(5) .
O9 C34 1.790(14) .
O8 C33 0.821(6) .
O8 C34 1.687(14) .
O8 C38 1.53(2) 3_567
O10 C37 1.247(7) .
O10 C36 1.787(17) .
C33 C34 1.388(14) .
C33 C38 1.86(2) 3_567
C35 C36 1.764(17) .
C37 C38 1.30(2) .
C34 C38 1.91(2) 3_567
