# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10b
_database_code_depnum_ccdc_archive 'CCDC 1904344'
loop_
_audit_author_name
_audit_author_address
'Shasha Li'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H22 Br2 Fe2 N4 O6 Ru2'
_chemical_formula_weight         1104.25

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3905(15)
_cell_length_b                   13.625(2)
_cell_length_c                   14.473(2)
_cell_angle_alpha                114.580(5)
_cell_angle_beta                 95.293(5)
_cell_angle_gamma                99.218(5)
_cell_volume                     1810.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    12541
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   0.6375
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.865
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20585
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.328
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7083
_reflns_number_gt                6403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+1.5735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7083
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.68906(2) 0.71402(2) 0.65359(2) 0.01161(5) Uani 1 1 d . . . . .
Ru2 Ru 0.66962(2) 0.86449(2) 0.84603(2) 0.01441(5) Uani 1 1 d . . . . .
Br2 Br 0.56788(3) 1.22338(2) 0.63131(2) 0.03114(7) Uani 1 1 d . . . . .
Fe2 Fe 1.11452(3) 1.01615(3) 0.69487(3) 0.01347(7) Uani 1 1 d . . . . .
Br1 Br 0.69230(4) 0.44141(3) 1.01443(2) 0.04177(9) Uani 1 1 d . . . . .
Fe1 Fe 1.01855(3) 0.52920(3) 0.70598(3) 0.01397(8) Uani 1 1 d . . . . .
C3 C 1.1478(2) 0.6004(2) 0.6424(2) 0.0199(5) Uani 1 1 d . . . . .
H3 H 1.1937 0.5614 0.5865 0.024 Uiso 1 1 calc R U . . .
C1 C 0.9921(2) 0.68656(18) 0.73129(17) 0.0125(4) Uani 1 1 d . . . . .
C4 C 1.1950(2) 0.6406(2) 0.7496(2) 0.0202(5) Uani 1 1 d . . . . .
H4 H 1.2790 0.6336 0.7805 0.024 Uiso 1 1 calc R U . . .
C27 C 0.8898(2) 0.84138(18) 0.71947(17) 0.0123(4) Uani 1 1 d . . . . .
C28 C 0.7804(2) 0.89369(19) 0.74325(17) 0.0140(5) Uani 1 1 d . . . . .
C2 C 1.0223(2) 0.62721(19) 0.63039(18) 0.0150(5) Uani 1 1 d . . . . .
H2 H 0.9665 0.6090 0.5646 0.018 Uiso 1 1 calc R U . . .
C5 C 1.0987(2) 0.69239(19) 0.80478(19) 0.0161(5) Uani 1 1 d . . . . .
H5 H 1.1048 0.7264 0.8799 0.019 Uiso 1 1 calc R U . . .
C12 C 0.7837(2) 0.74578(18) 0.80987(17) 0.0134(4) Uani 1 1 d . . . . .
C11 C 0.8894(2) 0.75403(18) 0.75435(17) 0.0121(4) Uani 1 1 d . . . . .
O2 O 0.68551(19) 0.67723(17) 0.42949(14) 0.0295(4) Uani 1 1 d . . . . .
N2 N 0.8615(2) 0.68197(17) 0.93256(15) 0.0185(4) Uani 1 1 d . . . . .
N1 N 0.6460(2) 0.59734(17) 0.82862(16) 0.0202(4) Uani 1 1 d . . . . .
O4 O 0.4817(2) 0.76897(17) 0.95734(16) 0.0343(5) Uani 1 1 d . . . . .
N4 N 0.70043(19) 0.94817(17) 0.61182(16) 0.0177(4) Uani 1 1 d . . . . .
N3 N 0.7611(2) 1.08163(17) 0.78819(17) 0.0213(5) Uani 1 1 d . . . . .
C13 C 0.7642(2) 0.66854(19) 0.85745(18) 0.0151(5) Uani 1 1 d . . . . .
C17 C 0.9926(2) 0.86621(18) 0.66249(17) 0.0129(4) Uani 1 1 d . . . . .
C29 C 0.7499(2) 0.97959(19) 0.71118(18) 0.0153(5) Uani 1 1 d . . . . .
C36 C 0.5519(2) 0.8024(2) 0.91635(19) 0.0212(5) Uani 1 1 d . . . . .
C34 C 0.6901(2) 0.6917(2) 0.51287(19) 0.0184(5) Uani 1 1 d . . . . .
O1 O 0.6037(2) 0.46436(15) 0.57981(15) 0.0316(5) Uani 1 1 d . . . . .
O6 O 0.4712(2) 1.00818(19) 0.83854(19) 0.0442(6) Uani 1 1 d . . . . .
C33 C 0.6373(2) 0.5574(2) 0.60842(19) 0.0195(5) Uani 1 1 d . . . . .
C38 C 0.5453(3) 0.9569(2) 0.8421(2) 0.0245(6) Uani 1 1 d . . . . .
C32 C 0.6530(2) 1.0227(2) 0.5891(2) 0.0197(5) Uani 1 1 d . . . . .
H32 H 0.6194 1.0039 0.5206 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6261(3) 0.5327(2) 0.8763(2) 0.0248(6) Uani 1 1 d . . . . .
H16 H 0.5460 0.4816 0.8576 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8380(3) 0.6173(2) 0.98047(19) 0.0224(5) Uani 1 1 d . . . . .
H14 H 0.9020 0.6250 1.0338 0.027 Uiso 1 1 calc R U . . .
C9 C 1.0714(3) 0.4029(2) 0.7307(2) 0.0255(6) Uani 1 1 d . . . . .
H9 H 1.1607 0.4010 0.7573 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8591(3) 0.4308(2) 0.7222(2) 0.0246(6) Uani 1 1 d . . . . .
H6 H 0.7766 0.4525 0.7419 0.029 Uiso 1 1 calc R U . . .
C8 C 1.0156(3) 0.3643(2) 0.6256(2) 0.0223(5) Uani 1 1 d . . . . .
H8 H 1.0602 0.3319 0.5668 0.027 Uiso 1 1 calc R U . . .
O3 O 0.40548(18) 0.74362(17) 0.63170(16) 0.0326(5) Uani 1 1 d . . . . .
O5 O 0.8636(2) 1.04226(17) 1.03110(16) 0.0405(5) Uani 1 1 d . . . . .
C21 C 0.9743(2) 0.89420(18) 0.57745(17) 0.0148(5) Uani 1 1 d . . . . .
H21 H 0.8911 0.9037 0.5480 0.018 Uiso 1 1 calc R U . . .
C20 C 1.0973(2) 0.90592(19) 0.54357(18) 0.0183(5) Uani 1 1 d . . . . .
H20 H 1.1135 0.9248 0.4867 0.022 Uiso 1 1 calc R U . . .
C18 C 1.1305(2) 0.86357(19) 0.6811(2) 0.0173(5) Uani 1 1 d . . . . .
H18 H 1.1735 0.8477 0.7349 0.021 Uiso 1 1 calc R U . . .
C22 C 1.0776(3) 1.1364(2) 0.82657(19) 0.0223(5) Uani 1 1 d . . . . .
H22 H 1.0115 1.1260 0.8677 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8847(3) 0.3814(2) 0.6197(2) 0.0239(6) Uani 1 1 d . . . . .
H7 H 0.8230 0.3628 0.5564 0.029 Uiso 1 1 calc R U . . .
C31 C 0.6525(2) 1.1265(2) 0.6639(2) 0.0214(5) Uani 1 1 d . . . . .
C15 C 0.7213(3) 0.5396(2) 0.9528(2) 0.0238(6) Uani 1 1 d . . . . .
C23 C 1.2113(3) 1.1267(2) 0.8401(2) 0.0234(6) Uani 1 1 d . . . . .
H23 H 1.2533 1.1078 0.8922 0.028 Uiso 1 1 calc R U . . .
C19 C 1.1930(2) 0.8872(2) 0.6068(2) 0.0194(5) Uani 1 1 d . . . . .
H19 H 1.2867 0.8907 0.6010 0.023 Uiso 1 1 calc R U . . .
C35 C 0.5120(2) 0.7368(2) 0.6498(2) 0.0218(5) Uani 1 1 d . . . . .
C30 C 0.7121(3) 1.1542(2) 0.7632(2) 0.0247(6) Uani 1 1 d . . . . .
H30 H 0.7185 1.2253 0.8143 0.030 Uiso 1 1 calc R U . . .
C37 C 0.7878(3) 0.9758(2) 0.9634(2) 0.0234(6) Uani 1 1 d . . . . .
C24 C 1.2736(3) 1.1476(2) 0.7647(2) 0.0252(6) Uani 1 1 d . . . . .
H24 H 1.3659 1.1464 0.7559 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9739(3) 0.4441(2) 0.7912(2) 0.0256(6) Uani 1 1 d . . . . .
H10 H 0.9844 0.4757 0.8666 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0569(3) 1.1640(2) 0.7426(2) 0.0236(6) Uani 1 1 d . . . . .
H26 H 0.9739 1.1760 0.7155 0.028 Uiso 1 1 calc R U . . .
C25 C 1.1781(3) 1.1711(2) 0.7049(2) 0.0252(6) Uani 1 1 d . . . . .
H25 H 1.1928 1.1884 0.6469 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C35 1.914(3) . ?
Ru1 C33 1.918(3) . ?
Ru1 C34 1.931(3) . ?
Ru1 C12 2.216(2) . ?
Ru1 C28 2.228(2) . ?
Ru1 C11 2.274(2) . ?
Ru1 C27 2.317(2) . ?
Ru1 Ru2 2.7363(4) . ?
Ru2 C37 1.889(3) . ?
Ru2 C38 1.956(3) . ?
Ru2 C36 1.966(3) . ?
Ru2 C12 2.078(2) . ?
Ru2 C28 2.088(2) . ?
Br2 C31 1.884(2) . ?
Fe2 C18 2.040(2) . ?
Fe2 C19 2.041(2) . ?
Fe2 C23 2.046(3) . ?
Fe2 C20 2.047(2) . ?
Fe2 C21 2.047(2) . ?
Fe2 C25 2.048(3) . ?
Fe2 C24 2.049(3) . ?
Fe2 C26 2.050(2) . ?
Fe2 C22 2.050(2) . ?
Fe2 C17 2.065(2) . ?
Br1 C15 1.894(2) . ?
Fe1 C3 2.036(2) . ?
Fe1 C4 2.039(2) . ?
Fe1 C9 2.042(3) . ?
Fe1 C2 2.047(2) . ?
Fe1 C8 2.049(2) . ?
Fe1 C10 2.050(3) . ?
Fe1 C6 2.054(3) . ?
Fe1 C5 2.055(2) . ?
Fe1 C7 2.059(3) . ?
Fe1 C1 2.088(2) . ?
C3 C4 1.419(4) . ?
C3 C2 1.424(3) . ?
C3 H3 0.9800 . ?
C1 C5 1.431(3) . ?
C1 C2 1.438(3) . ?
C1 C11 1.491(3) . ?
C4 C5 1.428(3) . ?
C4 H4 0.9800 . ?
C27 C28 1.430(3) . ?
C27 C11 1.473(3) . ?
C27 C17 1.489(3) . ?
C28 C29 1.493(3) . ?
C2 H2 0.9800 . ?
C5 H5 0.9800 . ?
C12 C11 1.436(3) . ?
C12 C13 1.478(3) . ?
O2 C34 1.134(3) . ?
N2 C14 1.337(3) . ?
N2 C13 1.346(3) . ?
N1 C16 1.331(3) . ?
N1 C13 1.346(3) . ?
O4 C36 1.135(3) . ?
N4 C32 1.338(3) . ?
N4 C29 1.340(3) . ?
N3 C30 1.339(3) . ?
N3 C29 1.350(3) . ?
C17 C21 1.438(3) . ?
C17 C18 1.443(3) . ?
O1 C33 1.138(3) . ?
O6 C38 1.131(3) . ?
C32 C31 1.379(4) . ?
C32 H32 0.9300 . ?
C16 C15 1.376(4) . ?
C16 H16 0.9300 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9300 . ?
C9 C8 1.414(4) . ?
C9 C10 1.430(4) . ?
C9 H9 0.9800 . ?
C6 C10 1.418(4) . ?
C6 C7 1.423(4) . ?
C6 H6 0.9800 . ?
C8 C7 1.417(4) . ?
C8 H8 0.9800 . ?
O3 C35 1.141(3) . ?
O5 C37 1.137(3) . ?
C21 C20 1.419(3) . ?
C21 H21 0.9800 . ?
C20 C19 1.414(4) . ?
C20 H20 0.9800 . ?
C18 C19 1.425(3) . ?
C18 H18 0.9800 . ?
C22 C23 1.420(4) . ?
C22 C26 1.422(4) . ?
C22 H22 0.9800 . ?
C7 H7 0.9800 . ?
C31 C30 1.380(4) . ?
C23 C24 1.422(4) . ?
C23 H23 0.9800 . ?
C19 H19 0.9800 . ?
C30 H30 0.9300 . ?
C24 C25 1.418(4) . ?
C24 H24 0.9800 . ?
C10 H10 0.9800 . ?
C26 C25 1.423(4) . ?
C26 H26 0.9800 . ?
C25 H25 0.9800 . ?

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
C35 Ru1 C33 94.95(11) . . ?
C35 Ru1 C34 92.85(11) . . ?
C33 Ru1 C34 90.60(11) . . ?
C35 Ru1 C12 112.34(10) . . ?
C33 Ru1 C12 93.51(9) . . ?
C34 Ru1 C12 153.97(9) . . ?
C35 Ru1 C28 93.63(10) . . ?
C33 Ru1 C28 164.08(10) . . ?
C34 Ru1 C28 102.34(9) . . ?
C12 Ru1 C28 70.79(8) . . ?
C35 Ru1 C11 145.81(10) . . ?
C33 Ru1 C11 101.07(9) . . ?
C34 Ru1 C11 116.75(9) . . ?
C12 Ru1 C11 37.29(8) . . ?
C28 Ru1 C11 64.92(8) . . ?
C35 Ru1 C27 130.07(10) . . ?
C33 Ru1 C27 134.15(9) . . ?
C34 Ru1 C27 94.70(9) . . ?
C12 Ru1 C27 64.44(8) . . ?
C28 Ru1 C27 36.61(8) . . ?
C11 Ru1 C27 37.42(8) . . ?
C35 Ru1 Ru2 71.87(8) . . ?
C33 Ru1 Ru2 122.55(8) . . ?
C34 Ru1 Ru2 143.77(7) . . ?
C12 Ru1 Ru2 48.23(6) . . ?
C28 Ru1 Ru2 48.41(6) . . ?
C11 Ru1 Ru2 74.05(6) . . ?
C27 Ru1 Ru2 73.30(6) . . ?
C37 Ru2 C38 95.46(11) . . ?
C37 Ru2 C36 98.71(11) . . ?
C38 Ru2 C36 88.67(11) . . ?
C37 Ru2 C12 97.46(10) . . ?
C38 Ru2 C12 165.34(10) . . ?
C36 Ru2 C12 96.19(10) . . ?
C37 Ru2 C28 93.21(10) . . ?
C38 Ru2 C28 96.09(10) . . ?
C36 Ru2 C28 166.70(10) . . ?
C12 Ru2 C28 76.32(9) . . ?
C37 Ru2 Ru1 136.47(8) . . ?
C38 Ru2 Ru1 112.75(8) . . ?
C36 Ru2 Ru1 113.76(7) . . ?
C12 Ru2 Ru1 52.67(6) . . ?
C28 Ru2 Ru1 52.96(6) . . ?
C18 Fe2 C19 40.89(10) . . ?
C18 Fe2 C23 106.11(11) . . ?
C19 Fe2 C23 120.57(11) . . ?
C18 Fe2 C20 68.64(10) . . ?
C19 Fe2 C20 40.47(10) . . ?
C23 Fe2 C20 156.34(10) . . ?
C18 Fe2 C21 68.93(10) . . ?
C19 Fe2 C21 68.38(10) . . ?
C23 Fe2 C21 161.08(10) . . ?
C20 Fe2 C21 40.58(9) . . ?
C18 Fe2 C25 156.58(11) . . ?
C19 Fe2 C25 121.02(11) . . ?
C23 Fe2 C25 67.99(11) . . ?
C20 Fe2 C25 107.18(10) . . ?
C21 Fe2 C25 123.81(10) . . ?
C18 Fe2 C24 120.30(11) . . ?
C19 Fe2 C24 104.53(11) . . ?
C23 Fe2 C24 40.63(11) . . ?
C20 Fe2 C24 120.61(10) . . ?
C21 Fe2 C24 157.81(10) . . ?
C25 Fe2 C24 40.49(11) . . ?
C18 Fe2 C26 160.31(10) . . ?
C19 Fe2 C26 158.44(11) . . ?
C23 Fe2 C26 68.14(11) . . ?
C20 Fe2 C26 124.25(10) . . ?
C21 Fe2 C26 110.05(10) . . ?
C25 Fe2 C26 40.63(11) . . ?
C24 Fe2 C26 68.43(11) . . ?
C18 Fe2 C22 122.94(11) . . ?
C19 Fe2 C22 157.68(11) . . ?
C23 Fe2 C22 40.56(10) . . ?
C20 Fe2 C22 161.30(10) . . ?
C21 Fe2 C22 125.75(10) . . ?
C25 Fe2 C22 68.24(11) . . ?
C24 Fe2 C22 68.50(11) . . ?
C26 Fe2 C22 40.59(11) . . ?
C18 Fe2 C17 41.15(9) . . ?
C19 Fe2 C17 68.78(9) . . ?
C23 Fe2 C17 123.50(10) . . ?
C20 Fe2 C17 68.62(9) . . ?
C21 Fe2 C17 40.93(9) . . ?
C25 Fe2 C17 160.77(10) . . ?
C24 Fe2 C17 158.07(10) . . ?
C26 Fe2 C17 125.12(10) . . ?
C22 Fe2 C17 109.37(10) . . ?
C3 Fe1 C4 40.77(10) . . ?
C3 Fe1 C9 115.32(11) . . ?
C4 Fe1 C9 102.12(11) . . ?
C3 Fe1 C2 40.82(9) . . ?
C4 Fe1 C2 68.53(10) . . ?
C9 Fe1 C2 152.37(10) . . ?
C3 Fe1 C8 102.65(10) . . ?
C4 Fe1 C8 118.77(10) . . ?
C9 Fe1 C8 40.44(11) . . ?
C2 Fe1 C8 119.80(10) . . ?
C3 Fe1 C10 152.29(11) . . ?
C4 Fe1 C10 119.09(11) . . ?
C9 Fe1 C10 40.91(11) . . ?
C2 Fe1 C10 166.11(10) . . ?
C8 Fe1 C10 68.23(10) . . ?
C3 Fe1 C6 161.85(11) . . ?
C4 Fe1 C6 157.32(11) . . ?
C9 Fe1 C6 68.26(11) . . ?
C2 Fe1 C6 129.22(11) . . ?
C8 Fe1 C6 67.93(10) . . ?
C10 Fe1 C6 40.43(12) . . ?
C3 Fe1 C5 68.69(10) . . ?
C4 Fe1 C5 40.83(10) . . ?
C9 Fe1 C5 122.12(11) . . ?
C2 Fe1 C5 68.49(10) . . ?
C8 Fe1 C5 156.71(10) . . ?
C10 Fe1 C5 108.92(11) . . ?
C6 Fe1 C5 125.89(10) . . ?
C3 Fe1 C7 122.52(11) . . ?
C4 Fe1 C7 156.65(10) . . ?
C9 Fe1 C7 68.16(11) . . ?
C2 Fe1 C7 109.77(11) . . ?
C8 Fe1 C7 40.35(10) . . ?
C10 Fe1 C7 68.20(11) . . ?
C6 Fe1 C7 40.49(10) . . ?
C5 Fe1 C7 162.03(10) . . ?
C3 Fe1 C1 68.46(9) . . ?
C4 Fe1 C1 68.24(9) . . ?
C9 Fe1 C1 161.36(10) . . ?
C2 Fe1 C1 40.69(9) . . ?
C8 Fe1 C1 158.17(10) . . ?
C10 Fe1 C1 128.67(10) . . ?
C6 Fe1 C1 114.33(10) . . ?
C5 Fe1 C1 40.40(9) . . ?
C7 Fe1 C1 126.68(10) . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 Fe1 69.74(14) . . ?
C2 C3 Fe1 69.98(13) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C5 C1 C2 107.1(2) . . ?
C5 C1 C11 125.9(2) . . ?
C2 C1 C11 125.1(2) . . ?
C5 C1 Fe1 68.57(13) . . ?
C2 C1 Fe1 68.10(13) . . ?
C11 C1 Fe1 140.46(16) . . ?
C3 C4 C5 108.3(2) . . ?
C3 C4 Fe1 69.49(14) . . ?
C5 C4 Fe1 70.18(13) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C28 C27 C11 112.7(2) . . ?
C28 C27 C17 125.7(2) . . ?
C11 C27 C17 121.59(19) . . ?
C28 C27 Ru1 68.32(13) . . ?
C11 C27 Ru1 69.72(12) . . ?
C17 C27 Ru1 128.47(15) . . ?
C27 C28 C29 124.7(2) . . ?
C27 C28 Ru2 118.05(16) . . ?
C29 C28 Ru2 116.73(15) . . ?
C27 C28 Ru1 75.07(13) . . ?
C29 C28 Ru1 123.32(16) . . ?
Ru2 C28 Ru1 78.62(8) . . ?
C3 C2 C1 108.3(2) . . ?
C3 C2 Fe1 69.20(14) . . ?
C1 C2 Fe1 71.21(13) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 125.8 . . ?
C4 C5 C1 108.2(2) . . ?
C4 C5 Fe1 68.99(13) . . ?
C1 C5 Fe1 71.04(13) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.9 . . ?
C11 C12 C13 123.6(2) . . ?
C11 C12 Ru2 118.58(16) . . ?
C13 C12 Ru2 117.09(15) . . ?
C11 C12 Ru1 73.56(13) . . ?
C13 C12 Ru1 126.10(16) . . ?
Ru2 C12 Ru1 79.10(8) . . ?
C12 C11 C27 112.43(19) . . ?
C12 C11 C1 127.4(2) . . ?
C27 C11 C1 120.1(2) . . ?
C12 C11 Ru1 69.15(12) . . ?
C27 C11 Ru1 72.86(12) . . ?
C1 C11 Ru1 126.20(15) . . ?
C14 N2 C13 116.4(2) . . ?
C16 N1 C13 116.9(2) . . ?
C32 N4 C29 116.8(2) . . ?
C30 N3 C29 116.8(2) . . ?
N1 C13 N2 125.4(2) . . ?
N1 C13 C12 117.2(2) . . ?
N2 C13 C12 117.1(2) . . ?
C21 C17 C18 106.8(2) . . ?
C21 C17 C27 127.3(2) . . ?
C18 C17 C27 125.9(2) . . ?
C21 C17 Fe2 68.87(13) . . ?
C18 C17 Fe2 68.52(13) . . ?
C27 C17 Fe2 128.79(15) . . ?
N4 C29 N3 125.0(2) . . ?
N4 C29 C28 118.6(2) . . ?
N3 C29 C28 116.0(2) . . ?
O4 C36 Ru2 177.9(2) . . ?
O2 C34 Ru1 177.3(2) . . ?
O1 C33 Ru1 178.1(2) . . ?
O6 C38 Ru2 178.4(3) . . ?
N4 C32 C31 122.1(2) . . ?
N4 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
N1 C16 C15 121.5(2) . . ?
N1 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N2 C14 C15 121.6(2) . . ?
N2 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C8 C9 C10 107.9(2) . . ?
C8 C9 Fe1 70.04(15) . . ?
C10 C9 Fe1 69.87(14) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C10 C6 C7 108.4(2) . . ?
C10 C6 Fe1 69.65(15) . . ?
C7 C6 Fe1 69.96(15) . . ?
C10 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
Fe1 C6 H6 125.8 . . ?
C9 C8 C7 108.6(2) . . ?
C9 C8 Fe1 69.52(14) . . ?
C7 C8 Fe1 70.23(14) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 125.7 . . ?
C20 C21 C17 108.4(2) . . ?
C20 C21 Fe2 69.71(14) . . ?
C17 C21 Fe2 70.20(13) . . ?
C20 C21 H21 125.8 . . ?
C17 C21 H21 125.8 . . ?
Fe2 C21 H21 125.8 . . ?
C19 C20 C21 108.4(2) . . ?
C19 C20 Fe2 69.55(14) . . ?
C21 C20 Fe2 69.72(13) . . ?
C19 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
Fe2 C20 H20 125.8 . . ?
C19 C18 C17 107.9(2) . . ?
C19 C18 Fe2 69.58(13) . . ?
C17 C18 Fe2 70.34(13) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Fe2 C18 H18 126.1 . . ?
C23 C22 C26 107.7(2) . . ?
C23 C22 Fe2 69.57(14) . . ?
C26 C22 Fe2 69.68(14) . . ?
C23 C22 H22 126.2 . . ?
C26 C22 H22 126.2 . . ?
Fe2 C22 H22 126.2 . . ?
C8 C7 C6 107.6(2) . . ?
C8 C7 Fe1 69.42(14) . . ?
C6 C7 Fe1 69.55(15) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.2 . . ?
C32 C31 C30 117.2(2) . . ?
C32 C31 Br2 120.9(2) . . ?
C30 C31 Br2 121.9(2) . . ?
C16 C15 C14 118.1(2) . . ?
C16 C15 Br1 120.1(2) . . ?
C14 C15 Br1 121.7(2) . . ?
C22 C23 C24 108.6(2) . . ?
C22 C23 Fe2 69.88(14) . . ?
C24 C23 Fe2 69.80(15) . . ?
C22 C23 H23 125.7 . . ?
C24 C23 H23 125.7 . . ?
Fe2 C23 H23 125.7 . . ?
C20 C19 C18 108.5(2) . . ?
C20 C19 Fe2 69.99(13) . . ?
C18 C19 Fe2 69.53(13) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
Fe2 C19 H19 125.8 . . ?
O3 C35 Ru1 169.5(2) . . ?
N3 C30 C31 121.9(2) . . ?
N3 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
O5 C37 Ru2 176.7(2) . . ?
C25 C24 C23 107.4(2) . . ?
C25 C24 Fe2 69.71(15) . . ?
C23 C24 Fe2 69.57(14) . . ?
C25 C24 H24 126.3 . . ?
C23 C24 H24 126.3 . . ?
Fe2 C24 H24 126.3 . . ?
C6 C10 C9 107.6(2) . . ?
C6 C10 Fe1 69.92(15) . . ?
C9 C10 Fe1 69.22(15) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C22 C26 C25 107.8(2) . . ?
C22 C26 Fe2 69.73(14) . . ?
C25 C26 Fe2 69.62(14) . . ?
C22 C26 H26 126.1 . . ?
C25 C26 H26 126.1 . . ?
Fe2 C26 H26 126.1 . . ?
C24 C25 C26 108.5(2) . . ?
C24 C25 Fe2 69.80(15) . . ?
C26 C25 Fe2 69.75(14) . . ?
C24 C25 H25 125.8 . . ?
C26 C25 H25 125.8 . . ?
Fe2 C25 H25 125.8 . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.082

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5a
_database_code_depnum_ccdc_archive 'CCDC 1904587'
loop_
_audit_author_name
_audit_author_address
'Shasha Li'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H15 N O9 Ru3'
_chemical_formula_weight         740.56

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   18.146(3)
_cell_length_b                   10.6229(15)
_cell_length_c                   25.999(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.869(5)
_cell_angle_gamma                90
_cell_volume                     4820.6(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    13673
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   0.5079
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.908
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25735
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4421
_reflns_number_gt                3890
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+20.7728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4421
_refine_ls_number_parameters     366
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C5 C 0.1569(2) 0.9068(4) 0.10271(13) 0.0278(8) Uani 1 1 d . . . . .
Ru1 Ru 0.08897(2) 0.62125(3) 0.07770(2) 0.02942(9) Uani 1 1 d . . . . .
Ru2 Ru 0.16989(2) 0.55582(3) 0.17931(2) 0.03956(10) Uani 1 1 d . . . . .
Ru3 Ru 0.04281(2) 0.74530(3) 0.15529(2) 0.02927(9) Uani 1 1 d . . . . .
O1 O 0.0138(2) 0.7759(3) -0.02155(12) 0.0641(10) Uani 1 1 d . . . . .
O2 O 0.1642(2) 0.4276(3) 0.02193(12) 0.0519(8) Uani 1 1 d . . . . .
O3 O -0.04481(18) 0.4551(3) 0.08426(11) 0.0439(7) Uani 1 1 d . . . . .
O4 O 0.2733(2) 0.3592(3) 0.15051(14) 0.0568(9) Uani 1 1 d . . . . .
O5 O 0.2747(2) 0.6023(4) 0.29121(13) 0.0724(11) Uani 1 1 d . . . . .
O6 O 0.0645(3) 0.3497(4) 0.20195(16) 0.0908(15) Uani 1 1 d . . . . .
O7 O 0.0780(2) 0.9578(4) 0.23668(15) 0.0661(10) Uani 1 1 d . . . . .
O8 O -0.0821(2) 0.8634(4) 0.06617(13) 0.0631(10) Uani 1 1 d . . . . .
O9 O -0.0794(2) 0.5968(3) 0.19249(14) 0.0645(10) Uani 1 1 d . . . . .
C4 C 0.1194(2) 1.0191(4) 0.08658(15) 0.0362(9) Uani 1 1 d . . . . .
H4 H 0.0678 1.0294 0.0876 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1565(3) 1.1162(4) 0.06903(18) 0.0517(12) Uani 1 1 d . . . . .
H3 H 0.1301 1.1932 0.0581 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2305(3) 1.1037(5) 0.06715(19) 0.0621(14) Uani 1 1 d . U . . .
H2 H 0.2558 1.1706 0.0547 0.075 Uiso 1 1 calc R U . . .
C1 C 0.2674(3) 0.9928(6) 0.08359(17) 0.0572(13) Uani 1 1 d . U . . .
H1 H 0.3191 0.9827 0.0828 0.069 Uiso 1 1 calc R U . . .
N1 N 0.23095(18) 0.8962(3) 0.10114(12) 0.0370(8) Uani 1 1 d . . . . .
C6 C 0.2631(2) 0.7672(5) 0.12034(15) 0.0433(11) Uani 1 1 d . . . . .
C7 C 0.3356(4) 0.8015(7) 0.1680(2) 0.0264(14) Uani 0.687(9) 1 d . . P A 1
H7A H 0.3652 0.8700 0.1572 0.032 Uiso 0.687(9) 1 calc R U P A 1
H7B H 0.3193 0.8301 0.1994 0.032 Uiso 0.687(9) 1 calc R U P A 1
C8 C 0.3846(3) 0.6837(6) 0.1819(2) 0.0316(16) Uani 0.687(9) 1 d . . P A 1
H8A H 0.3550 0.6172 0.1940 0.038 Uiso 0.687(9) 1 calc R U P A 1
H8B H 0.4304 0.7027 0.2117 0.038 Uiso 0.687(9) 1 calc R U P A 1
C9 C 0.4102(7) 0.6350(10) 0.1341(5) 0.033(2) Uani 0.687(9) 1 d . . P A 1
H9A H 0.4402 0.5566 0.1444 0.040 Uiso 0.687(9) 1 calc R U P A 1
H9B H 0.4438 0.6982 0.1240 0.040 Uiso 0.687(9) 1 calc R U P A 1
C10 C 0.3414(4) 0.6087(6) 0.0863(2) 0.0359(17) Uani 0.687(9) 1 d . . P A 1
H10A H 0.3595 0.5829 0.0552 0.043 Uiso 0.687(9) 1 calc R U P A 1
H10B H 0.3107 0.5388 0.0950 0.043 Uiso 0.687(9) 1 calc R U P A 1
C11 C 0.2917(4) 0.7254(7) 0.0721(2) 0.0275(14) Uani 0.687(9) 1 d . . P A 1
H11A H 0.2472 0.7072 0.0411 0.033 Uiso 0.687(9) 1 calc R U P A 1
H11B H 0.3217 0.7942 0.0619 0.033 Uiso 0.687(9) 1 calc R U P A 1
C8' C 0.4048(6) 0.7620(12) 0.1676(5) 0.025(3) Uani 0.313(9) 1 d . . P A 2
H8'A H 0.4081 0.8497 0.1556 0.030 Uiso 0.313(9) 1 calc R U P A 2
H8'B H 0.4437 0.7511 0.2024 0.030 Uiso 0.313(9) 1 calc R U P A 2
C9' C 0.4226(14) 0.671(2) 0.1265(10) 0.022(4) Uani 0.313(9) 1 d . . P A 2
H9'A H 0.4251 0.5840 0.1401 0.027 Uiso 0.313(9) 1 calc R U P A 2
H9'B H 0.4731 0.6925 0.1210 0.027 Uiso 0.313(9) 1 calc R U P A 2
C10' C 0.3602(6) 0.6810(13) 0.0731(5) 0.024(3) Uani 0.313(9) 1 d . . P A 2
H10C H 0.3626 0.7655 0.0575 0.029 Uiso 0.313(9) 1 calc R U P A 2
H10D H 0.3706 0.6180 0.0479 0.029 Uiso 0.313(9) 1 calc R U P A 2
C11' C 0.2800(7) 0.6597(15) 0.0789(4) 0.020(3) Uani 0.313(9) 1 d . . P A 2
H11C H 0.2761 0.5743 0.0932 0.024 Uiso 0.313(9) 1 calc R U P A 2
H11D H 0.2418 0.6669 0.0436 0.024 Uiso 0.313(9) 1 calc R U P A 2
C7' C 0.3245(7) 0.7390(15) 0.1750(5) 0.020(3) Uani 0.313(9) 1 d . . P A 2
H7'A H 0.3161 0.7948 0.2033 0.024 Uiso 0.313(9) 1 calc R U P A 2
H7'B H 0.3199 0.6506 0.1857 0.024 Uiso 0.313(9) 1 calc R U P A 2
C12 C 0.1341(2) 0.7921(3) 0.12512(12) 0.0243(7) Uani 1 1 d . . . . .
C13 C 0.1958(2) 0.7071(4) 0.13546(13) 0.0320(8) Uani 1 1 d . . . . .
C14 C 0.0418(3) 0.7167(4) 0.01508(16) 0.0410(10) Uani 1 1 d . . . . .
C15 C 0.1380(3) 0.5041(4) 0.04303(15) 0.0394(10) Uani 1 1 d . . . . .
C16 C 0.0059(3) 0.5196(4) 0.08285(14) 0.0356(9) Uani 1 1 d . . . . .
C17 C 0.2343(3) 0.4351(4) 0.15985(16) 0.0445(11) Uani 1 1 d . . . . .
C18 C 0.2366(3) 0.5841(4) 0.24963(17) 0.0519(12) Uani 1 1 d . . . . .
C19 C 0.1054(4) 0.4252(5) 0.19491(18) 0.0600(14) Uani 1 1 d . . . . .
C20 C 0.0632(2) 0.8771(4) 0.20715(17) 0.0405(10) Uani 1 1 d . . . . .
C21 C -0.0342(2) 0.8225(4) 0.09997(16) 0.0395(9) Uani 1 1 d . . . . .
C22 C -0.0348(3) 0.6523(4) 0.17888(16) 0.0432(10) Uani 1 1 d . . . . .
H12 H 0.114(2) 0.663(4) 0.2041(17) 0.042(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C5 N1 1.360(5) . ?
C5 C4 1.381(5) . ?
C5 C12 1.459(5) . ?
Ru1 C16 1.888(5) . ?
Ru1 C15 1.895(4) . ?
Ru1 C14 1.910(4) . ?
Ru1 C12 2.221(3) . ?
Ru1 C13 2.291(4) . ?
Ru1 Ru3 2.7259(5) . ?
Ru1 Ru2 2.7379(6) . ?
Ru2 C17 1.895(5) . ?
Ru2 C18 1.920(5) . ?
Ru2 C19 1.928(6) . ?
Ru2 C13 2.096(4) . ?
Ru2 Ru3 2.9952(6) . ?
Ru2 H12 1.76(4) . ?
Ru3 C21 1.896(4) . ?
Ru3 C20 1.908(4) . ?
Ru3 C22 1.951(4) . ?
Ru3 C12 2.078(3) . ?
Ru3 H12 1.77(4) . ?
O1 C14 1.138(5) . ?
O2 C15 1.153(5) . ?
O3 C16 1.156(5) . ?
O4 C17 1.141(5) . ?
O5 C18 1.129(6) . ?
O6 C19 1.141(7) . ?
O7 C20 1.133(5) . ?
O8 C21 1.139(5) . ?
O9 C22 1.134(5) . ?
C4 C3 1.376(6) . ?
C4 H4 0.9500 . ?
C3 C2 1.364(7) . ?
C3 H3 0.9500 . ?
C2 C1 1.365(8) . ?
C2 H2 0.9500 . ?
C1 N1 1.365(6) . ?
C1 H1 0.9500 . ?
N1 C6 1.519(6) . ?
C6 C13 1.524(6) . ?
C6 C11 1.548(7) . ?
C6 C7' 1.575(13) . ?
C6 C7 1.583(7) . ?
C6 C11' 1.655(12) . ?
C7 C8 1.520(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.529(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8' C9' 1.54(3) . ?
C8' C7' 1.540(17) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9' C10' 1.54(3) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C10' C11' 1.520(18) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C12 C13 1.405(5) . ?

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 C5 C4 118.1(4) . . ?
N1 C5 C12 109.5(3) . . ?
C4 C5 C12 132.3(3) . . ?
C16 Ru1 C15 98.39(18) . . ?
C16 Ru1 C14 100.61(18) . . ?
C15 Ru1 C14 95.87(16) . . ?
C16 Ru1 C12 127.48(14) . . ?
C15 Ru1 C12 130.59(16) . . ?
C14 Ru1 C12 92.89(15) . . ?
C16 Ru1 C13 136.84(14) . . ?
C15 Ru1 C13 98.62(16) . . ?
C14 Ru1 C13 116.65(16) . . ?
C12 Ru1 C13 36.25(12) . . ?
C16 Ru1 Ru3 79.13(11) . . ?
C15 Ru1 Ru3 161.55(11) . . ?
C14 Ru1 Ru3 102.56(12) . . ?
C12 Ru1 Ru3 48.35(9) . . ?
C13 Ru1 Ru3 72.46(9) . . ?
C16 Ru1 Ru2 90.82(11) . . ?
C15 Ru1 Ru2 95.42(12) . . ?
C14 Ru1 Ru2 162.57(12) . . ?
C12 Ru1 Ru2 69.68(8) . . ?
C13 Ru1 Ru2 48.26(9) . . ?
Ru3 Ru1 Ru2 66.485(17) . . ?
C17 Ru2 C18 94.92(19) . . ?
C17 Ru2 C19 91.3(2) . . ?
C18 Ru2 C19 99.9(2) . . ?
C17 Ru2 C13 97.31(16) . . ?
C18 Ru2 C13 102.79(18) . . ?
C19 Ru2 C13 154.82(17) . . ?
C17 Ru2 Ru1 96.99(12) . . ?
C18 Ru2 Ru1 155.65(15) . . ?
C19 Ru2 Ru1 100.93(14) . . ?
C13 Ru2 Ru1 54.65(10) . . ?
C17 Ru2 Ru3 153.53(12) . . ?
C18 Ru2 Ru3 110.00(13) . . ?
C19 Ru2 Ru3 92.91(17) . . ?
C13 Ru2 Ru3 69.24(10) . . ?
Ru1 Ru2 Ru3 56.566(11) . . ?
C17 Ru2 H12 174.2(14) . . ?
C18 Ru2 H12 80.1(14) . . ?
C19 Ru2 H12 86.6(14) . . ?
C13 Ru2 H12 86.8(14) . . ?
Ru1 Ru2 H12 88.7(14) . . ?
Ru3 Ru2 H12 32.2(14) . . ?
C21 Ru3 C20 100.32(18) . . ?
C21 Ru3 C22 90.66(19) . . ?
C20 Ru3 C22 99.59(17) . . ?
C21 Ru3 C12 96.25(16) . . ?
C20 Ru3 C12 94.05(15) . . ?
C22 Ru3 C12 163.37(16) . . ?
C21 Ru3 Ru1 87.69(12) . . ?
C20 Ru3 Ru1 146.92(12) . . ?
C22 Ru3 Ru1 112.46(12) . . ?
C12 Ru3 Ru1 53.01(9) . . ?
C21 Ru3 Ru2 144.55(12) . . ?
C20 Ru3 Ru2 110.86(13) . . ?
C22 Ru3 Ru2 100.06(14) . . ?
C12 Ru3 Ru2 65.90(9) . . ?
Ru1 Ru3 Ru2 56.949(13) . . ?
C21 Ru3 H12 175.7(14) . . ?
C20 Ru3 H12 84.0(14) . . ?
C22 Ru3 H12 88.1(13) . . ?
C12 Ru3 H12 83.9(13) . . ?
Ru1 Ru3 H12 88.9(14) . . ?
Ru2 Ru3 H12 32.0(13) . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C1 N1 120.8(5) . . ?
C2 C1 H1 119.6 . . ?
N1 C1 H1 119.6 . . ?
C5 N1 C1 121.4(4) . . ?
C5 N1 C6 111.0(3) . . ?
C1 N1 C6 127.6(4) . . ?
N1 C6 C13 101.5(3) . . ?
N1 C6 C11 100.2(4) . . ?
C13 C6 C11 124.0(4) . . ?
N1 C6 C7' 125.6(7) . . ?
C13 C6 C7' 96.2(6) . . ?
N1 C6 C7 102.3(4) . . ?
C13 C6 C7 116.6(4) . . ?
C11 C6 C7 108.1(4) . . ?
N1 C6 C11' 122.1(6) . . ?
C13 C6 C11' 100.5(6) . . ?
C7' C6 C11' 104.1(7) . . ?
C8 C7 C6 107.7(5) . . ?
C8 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C7 C8 C9 112.0(6) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 111.2(8) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 110.3(6) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C6 110.2(5) . . ?
C10 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C9' C8' C7' 111.9(11) . . ?
C9' C8' H8'A 109.2 . . ?
C7' C8' H8'A 109.2 . . ?
C9' C8' H8'B 109.2 . . ?
C7' C8' H8'B 109.2 . . ?
H8'A C8' H8'B 107.9 . . ?
C8' C9' C10' 110.0(16) . . ?
C8' C9' H9'A 109.7 . . ?
C10' C9' H9'A 109.7 . . ?
C8' C9' H9'B 109.7 . . ?
C10' C9' H9'B 109.7 . . ?
H9'A C9' H9'B 108.2 . . ?
C11' C10' C9' 112.9(11) . . ?
C11' C10' H10C 109.0 . . ?
C9' C10' H10C 109.0 . . ?
C11' C10' H10D 109.0 . . ?
C9' C10' H10D 109.0 . . ?
H10C C10' H10D 107.8 . . ?
C10' C11' C6 108.3(10) . . ?
C10' C11' H11C 110.0 . . ?
C6 C11' H11C 110.0 . . ?
C10' C11' H11D 110.0 . . ?
C6 C11' H11D 110.0 . . ?
H11C C11' H11D 108.4 . . ?
C8' C7' C6 108.5(10) . . ?
C8' C7' H7'A 110.0 . . ?
C6 C7' H7'A 110.0 . . ?
C8' C7' H7'B 110.0 . . ?
C6 C7' H7'B 110.0 . . ?
H7'A C7' H7'B 108.4 . . ?
C13 C12 C5 108.4(3) . . ?
C13 C12 Ru3 116.7(3) . . ?
C5 C12 Ru3 133.9(2) . . ?
C13 C12 Ru1 74.6(2) . . ?
C5 C12 Ru1 124.3(2) . . ?
Ru3 C12 Ru1 78.64(12) . . ?
C12 C13 C6 109.5(3) . . ?
C12 C13 Ru2 108.2(3) . . ?
C6 C13 Ru2 141.0(3) . . ?
C12 C13 Ru1 69.1(2) . . ?
C6 C13 Ru1 126.3(2) . . ?
Ru2 C13 Ru1 77.08(14) . . ?
O1 C14 Ru1 178.5(4) . . ?
O2 C15 Ru1 175.7(4) . . ?
O3 C16 Ru1 177.4(3) . . ?
O4 C17 Ru2 176.5(4) . . ?
O5 C18 Ru2 178.6(4) . . ?
O6 C19 Ru2 176.6(4) . . ?
O7 C20 Ru3 176.4(4) . . ?
O8 C21 Ru3 176.8(4) . . ?
O9 C22 Ru3 179.1(4) . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -1.788
_refine_diff_density_rms         0.099

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1904594'
loop_
_audit_author_name
_audit_author_address
'Shasha Li'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H10 N2 O8 Ru3'
_chemical_formula_weight         733.53

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1837(15)
_cell_length_b                   9.6603(17)
_cell_length_c                   15.130(3)
_cell_angle_alpha                97.804(6)
_cell_angle_beta                 94.587(6)
_cell_angle_gamma                106.052(5)
_cell_volume                     1130.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    50612
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   0.6747
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.031
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85076
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.412
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4427
_reflns_number_gt                4271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+0.7951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4427
_refine_ls_number_parameters     316
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0400
_refine_ls_wR_factor_gt          0.0393
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ru2 Ru 0.72264(2) 0.75238(2) 0.65294(2) 0.01403(4) Uani 1 1 d . U . . .
Ru3 Ru 0.65307(2) 0.87290(2) 0.81905(2) 0.01271(4) Uani 1 1 d . . . . .
Ru1 Ru 0.63449(2) 1.01911(2) 0.66616(2) 0.01480(4) Uani 1 1 d . . . . .
O3 O 0.57949(19) 1.17071(15) 0.84012(10) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.5703(2) 1.28029(17) 0.59688(12) 0.0355(4) Uani 1 1 d . . . . .
O8 O 0.6868(2) 0.9989(2) 1.01765(10) 0.0349(4) Uani 1 1 d . . . . .
O6 O 0.37089(19) 0.54923(16) 0.56508(10) 0.0293(3) Uani 1 1 d . . . . .
O2 O 0.25880(19) 0.85686(17) 0.61093(11) 0.0317(3) Uani 1 1 d . . . . .
C18 C 0.6087(2) 1.0735(2) 0.79464(12) 0.0165(4) Uani 1 1 d . . . . .
C16 C 0.5984(2) 1.1804(2) 0.62077(13) 0.0227(4) Uani 1 1 d . . . . .
C17 C 0.3997(3) 0.9183(2) 0.63266(13) 0.0209(4) Uani 1 1 d . . . . .
C23 C 0.6742(2) 0.9526(2) 0.94353(13) 0.0214(4) Uani 1 1 d . . . . .
C21 C 0.5034(3) 0.6240(2) 0.59293(12) 0.0193(4) Uani 1 1 d . . . . .
O4 O 0.8154(2) 0.90444(17) 0.48836(10) 0.0306(3) Uani 1 1 d . . . . .
O5 O 0.9488(2) 0.55929(17) 0.60015(12) 0.0386(4) Uani 1 1 d . . . . .
O7 O 0.26816(19) 0.73509(18) 0.80497(12) 0.0351(4) Uani 1 1 d . . . . .
N1 N 0.9079(2) 1.12152(16) 0.69306(10) 0.0159(3) Uani 1 1 d . . . . .
C7 C 0.9235(2) 0.85899(19) 0.83526(12) 0.0159(3) Uani 1 1 d . . . . .
H7 H 1.0117 0.9202 0.8853 0.019 Uiso 1 1 calc R U . . .
C1 C 0.9991(2) 1.04844(19) 0.73711(12) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.9912(3) 1.2524(2) 0.67289(13) 0.0210(4) Uani 1 1 d . . . . .
H5 H 0.9275 1.3036 0.6419 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8074(2) 0.71863(19) 0.84372(12) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.4122(3) 0.7898(2) 0.81130(13) 0.0213(4) Uani 1 1 d . . . . .
C20 C 0.8626(3) 0.6308(2) 0.61714(13) 0.0229(4) Uani 1 1 d . . . . .
C10 C 0.8183(2) 0.6544(2) 0.92761(12) 0.0180(4) Uani 1 1 d . . . . .
C19 C 0.7743(2) 0.8585(2) 0.55118(12) 0.0182(3) Uani 1 1 d . U . . .
C6 C 0.8986(2) 0.90331(19) 0.75232(12) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.9366(2) 0.73668(18) 0.99487(11) 0.0230(3) Uani 1 1 d . . . . .
C2 C 1.1745(2) 1.1071(2) 0.76300(13) 0.0190(4) Uani 1 1 d . . . . .
H2 H 1.2360 1.0554 0.7949 0.023 Uiso 1 1 calc R U . . .
C3 C 1.2586(2) 1.2415(2) 0.74190(14) 0.0227(4) Uani 1 1 d . . . . .
H3 H 1.3785 1.2829 0.7588 0.027 Uiso 1 1 calc R U . . .
C4 C 1.1652(3) 1.3148(2) 0.69563(14) 0.0242(4) Uani 1 1 d . . . . .
H4 H 1.2203 1.4067 0.6798 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9560(3) 0.6784(2) 1.06891(14) 0.0271(4) Uani 1 1 d . . . . .
H14 H 1.0407 0.7350 1.1166 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8607(3) 0.5410(2) 1.08048(14) 0.0283(5) Uani 1 1 d . . . . .
H13 H 0.8793 0.5046 1.1345 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7164(3) 0.5154(2) 0.93347(15) 0.0295(5) Uani 1 1 d . . . . .
H11 H 0.6331 0.4603 0.8848 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7380(3) 0.4583(2) 1.01143(15) 0.0329(5) Uani 1 1 d . . . . .
H12 H 0.6693 0.3638 1.0171 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6870(2) 0.65621(19) 0.76679(12) 0.0171(4) Uani 1 1 d . . . . .
H9 H 0.5936 0.5636 0.7656 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru2 C20 1.912(2) . ?
Ru2 C21 1.945(2) . ?
Ru2 C19 1.9731(19) . ?
Ru2 C9 2.0688(18) . ?
Ru2 C6 2.0875(18) . ?
Ru2 Ru3 2.7922(5) . ?
Ru2 Ru1 2.8479(5) . ?
Ru3 C22 1.899(2) . ?
Ru3 C23 1.910(2) . ?
Ru3 C18 2.1414(18) . ?
Ru3 C9 2.2340(18) . ?
Ru3 C7 2.2497(18) . ?
Ru3 C8 2.2522(18) . ?
Ru3 C6 2.2853(18) . ?
Ru3 Ru1 2.8842(5) . ?
Ru1 C16 1.870(2) . ?
Ru1 C17 1.890(2) . ?
Ru1 C18 1.9871(19) . ?
Ru1 N1 2.1616(16) . ?
O3 C18 1.178(2) . ?
O1 C16 1.148(3) . ?
O8 C23 1.135(2) . ?
O6 C21 1.134(3) . ?
O2 C17 1.139(3) . ?
O4 C19 1.139(2) . ?
O5 C20 1.136(3) . ?
O7 C22 1.141(3) . ?
N1 C5 1.348(2) . ?
N1 C1 1.356(2) . ?
C7 C6 1.397(3) . ?
C7 C8 1.453(3) . ?
C7 H7 1.0000 . ?
C1 C2 1.391(3) . ?
C1 C6 1.475(2) . ?
C5 C4 1.378(3) . ?
C5 H5 0.9500 . ?
C8 C9 1.410(3) . ?
C8 C10 1.493(2) . ?
C10 N2 1.342(3) . ?
C10 C11 1.390(3) . ?
N2 C14 1.338(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C14 C13 1.383(3) . ?
C14 H14 0.9500 . ?
C13 C12 1.378(3) . ?
C13 H13 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C9 H9 1.0000 . ?

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
C20 Ru2 C21 98.15(8) . . ?
C20 Ru2 C19 91.28(8) . . ?
C21 Ru2 C19 94.50(8) . . ?
C20 Ru2 C9 89.14(8) . . ?
C21 Ru2 C9 90.68(8) . . ?
C19 Ru2 C9 174.69(8) . . ?
C20 Ru2 C6 98.64(8) . . ?
C21 Ru2 C6 158.83(7) . . ?
C19 Ru2 C6 97.93(7) . . ?
C9 Ru2 C6 76.78(7) . . ?
C20 Ru2 Ru3 133.91(6) . . ?
C21 Ru2 Ru3 105.33(6) . . ?
C19 Ru2 Ru3 124.91(5) . . ?
C9 Ru2 Ru3 52.17(5) . . ?
C6 Ru2 Ru3 53.52(5) . . ?
C20 Ru2 Ru1 152.72(6) . . ?
C21 Ru2 Ru1 97.51(6) . . ?
C19 Ru2 Ru1 65.31(5) . . ?
C9 Ru2 Ru1 112.86(5) . . ?
C6 Ru2 Ru1 72.57(5) . . ?
Ru3 Ru2 Ru1 61.502(8) . . ?
C22 Ru3 C23 93.25(8) . . ?
C22 Ru3 C18 88.48(8) . . ?
C23 Ru3 C18 85.51(8) . . ?
C22 Ru3 C9 91.27(8) . . ?
C23 Ru3 C9 124.60(8) . . ?
C18 Ru3 C9 149.82(7) . . ?
C22 Ru3 C7 152.25(8) . . ?
C23 Ru3 C7 90.68(7) . . ?
C18 Ru3 C7 119.23(7) . . ?
C9 Ru3 C7 64.27(7) . . ?
C22 Ru3 C8 114.61(8) . . ?
C23 Ru3 C8 93.68(7) . . ?
C18 Ru3 C8 156.88(7) . . ?
C9 Ru3 C8 36.63(7) . . ?
C7 Ru3 C8 37.66(6) . . ?
C22 Ru3 C6 148.95(8) . . ?
C23 Ru3 C6 117.67(8) . . ?
C18 Ru3 C6 96.15(7) . . ?
C9 Ru3 C6 69.65(7) . . ?
C7 Ru3 C6 35.88(6) . . ?
C8 Ru3 C6 63.80(6) . . ?
C22 Ru3 Ru2 101.80(6) . . ?
C23 Ru3 Ru2 162.47(6) . . ?
C18 Ru3 Ru2 103.64(5) . . ?
C9 Ru3 Ru2 47.01(5) . . ?
C7 Ru3 Ru2 71.82(5) . . ?
C8 Ru3 Ru2 71.99(5) . . ?
C6 Ru3 Ru2 47.26(5) . . ?
C22 Ru3 Ru1 94.43(6) . . ?
C23 Ru3 Ru1 128.05(6) . . ?
C18 Ru3 Ru1 43.53(5) . . ?
C9 Ru3 Ru1 106.50(5) . . ?
C7 Ru3 Ru1 104.64(5) . . ?
C8 Ru3 Ru1 128.21(5) . . ?
C6 Ru3 Ru1 69.41(5) . . ?
Ru2 Ru3 Ru1 60.199(13) . . ?
C16 Ru1 C17 89.24(8) . . ?
C16 Ru1 C18 100.04(8) . . ?
C17 Ru1 C18 94.36(8) . . ?
C16 Ru1 N1 92.05(7) . . ?
C17 Ru1 N1 174.38(7) . . ?
C18 Ru1 N1 90.80(7) . . ?
C16 Ru1 Ru2 153.67(6) . . ?
C17 Ru1 Ru2 91.66(6) . . ?
C18 Ru1 Ru2 106.12(5) . . ?
N1 Ru1 Ru2 84.76(4) . . ?
C16 Ru1 Ru3 147.95(6) . . ?
C17 Ru1 Ru3 92.41(6) . . ?
C18 Ru1 Ru3 47.92(5) . . ?
N1 Ru1 Ru3 89.40(4) . . ?
Ru2 Ru1 Ru3 58.299(9) . . ?
O3 C18 Ru1 137.39(15) . . ?
O3 C18 Ru3 134.05(15) . . ?
Ru1 C18 Ru3 88.55(7) . . ?
O1 C16 Ru1 175.97(19) . . ?
O2 C17 Ru1 178.76(18) . . ?
O8 C23 Ru3 179.50(19) . . ?
O6 C21 Ru2 174.06(16) . . ?
C5 N1 C1 118.68(16) . . ?
C5 N1 Ru1 125.35(13) . . ?
C1 N1 Ru1 115.91(12) . . ?
C6 C7 C8 114.55(16) . . ?
C6 C7 Ru3 73.45(10) . . ?
C8 C7 Ru3 71.26(10) . . ?
C6 C7 H7 122.7 . . ?
C8 C7 H7 122.7 . . ?
Ru3 C7 H7 122.7 . . ?
N1 C1 C2 121.35(16) . . ?
N1 C1 C6 114.76(16) . . ?
C2 C1 C6 123.87(16) . . ?
N1 C5 C4 122.47(18) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C9 C8 C7 112.83(16) . . ?
C9 C8 C10 125.80(17) . . ?
C7 C8 C10 121.36(16) . . ?
C9 C8 Ru3 70.98(10) . . ?
C7 C8 Ru3 71.08(10) . . ?
C10 C8 Ru3 124.85(12) . . ?
O7 C22 Ru3 177.42(19) . . ?
O5 C20 Ru2 176.67(19) . . ?
N2 C10 C11 122.58(18) . . ?
N2 C10 C8 115.89(17) . . ?
C11 C10 C8 121.48(17) . . ?
O4 C19 Ru2 169.91(17) . . ?
C7 C6 C1 120.13(16) . . ?
C7 C6 Ru2 116.77(13) . . ?
C1 C6 Ru2 123.06(13) . . ?
C7 C6 Ru3 70.67(10) . . ?
C1 C6 Ru3 121.39(12) . . ?
Ru2 C6 Ru3 79.22(6) . . ?
C14 N2 C10 117.15(18) . . ?
C3 C2 C1 119.47(18) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.92(18) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.09(18) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N2 C14 C13 124.2(2) . . ?
N2 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
C12 C13 C14 118.14(19) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C8 C9 Ru2 117.70(13) . . ?
C8 C9 Ru3 72.39(10) . . ?
Ru2 C9 Ru3 80.82(6) . . ?
C8 C9 H9 121.0 . . ?
Ru2 C9 H9 121.0 . . ?
Ru3 C9 H9 121.0 . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.090

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 1910021'
loop_
_audit_author_name
_audit_author_address
'Shasha Li'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H11 N O9 Ru3'
_chemical_formula_weight         736.53

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   17.721(5)
_cell_length_b                   8.302(2)
_cell_length_c                   16.368(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.130(9)
_cell_angle_gamma                90
_cell_volume                     2335.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    18401
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      31.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   0.4817
_exptl_transmission_factor_max   0.7463
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.968
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25457
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.551
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4582
_reflns_number_gt                4472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+145.7683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4582
_refine_ls_number_parameters     371
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2417
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_restrained_S_all      1.388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.1398(9) 0.9872(18) 0.1622(9) 0.031(4) Uani 1 1 d . . . . .
Ru1 Ru 0.13133(7) 0.81348(17) 0.25929(8) 0.0193(3) Uani 1 1 d . . . . .
Ru2 Ru 0.24496(6) 0.63622(14) 0.20003(7) 0.0117(3) Uani 1 1 d . . . . .
Ru3 Ru 0.29054(6) 0.85250(14) 0.33135(7) 0.0111(3) Uani 1 1 d . . . . .
C1 C 0.0780(12) 1.081(2) 0.1215(13) 0.037(5) Uani 1 1 d . U . . .
H1 H 0.0289 1.0703 0.1317 0.045 Uiso 1 1 calc R U . . .
C2 C 0.0935(14) 1.199(3) 0.0618(14) 0.046(5) Uani 1 1 d . U . . .
H2 H 0.0540 1.2681 0.0350 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1641(14) 1.209(3) 0.0444(13) 0.044(5) Uani 1 1 d . U . . .
H3 H 0.1717 1.2828 0.0044 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2265(13) 1.110(2) 0.0859(12) 0.034(4) Uani 1 1 d . U . . .
H4 H 0.2754 1.1182 0.0749 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2117(11) 0.997(2) 0.1445(9) 0.023(3) Uani 1 1 d . U . . .
C6 C 0.2675(9) 0.8853(19) 0.1906(9) 0.018(3) Uani 1 1 d . U . . .
C7 C 0.3457(9) 0.9327(18) 0.2255(10) 0.018(3) Uani 1 1 d . U . . .
H7 H 0.3637 1.0433 0.2212 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3960(9) 0.8083(19) 0.2730(11) 0.022(3) Uani 1 1 d . U . . .
C9 C 0.4760(11) 0.832(3) 0.3152(13) 0.036(4) Uani 1 1 d . U . . .
H9 H 0.4987 0.9321 0.3118 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5177(13) 0.718(3) 0.3580(15) 0.045(5) Uani 1 1 d . U . . .
H10 H 0.5695 0.7374 0.3847 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4867(12) 0.567(3) 0.3647(13) 0.039(5) Uani 1 1 d . U . . .
C12 C 0.4068(11) 0.538(2) 0.3281(12) 0.030(4) Uani 1 1 d . U . . .
H12 H 0.3852 0.4379 0.3347 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3608(9) 0.6590(19) 0.2821(10) 0.019(3) Uani 1 1 d . U . . .
C14 C 0.5051(17) 0.306(4) 0.4203(17) 0.072(8) Uani 1 1 d . U . . .
H14A H 0.4603 0.3187 0.4429 0.108 Uiso 1 1 calc R U . . .
H14B H 0.5434 0.2419 0.4579 0.108 Uiso 1 1 calc R U . . .
H14C H 0.4901 0.2545 0.3664 0.108 Uiso 1 1 calc R U . . .
C15 C 0.030(2) 0.778(4) 0.196(2) 0.028(8) Uani 0.5 1 d . U P A 1
C16 C 0.1026(18) 0.992(4) 0.3253(19) 0.019(6) Uani 0.5 1 d . U P A 1
C22 C 0.2911(18) 1.042(4) 0.3864(17) 0.011(6) Uani 0.5 1 d . U P A 1
O2 O -0.0326(17) 0.741(4) 0.1610(19) 0.043(7) Uani 0.5 1 d . U P A 1
O3 O 0.0875(16) 1.080(4) 0.3705(18) 0.039(6) Uani 0.5 1 d . U P A 1
O9 O 0.2977(17) 1.172(3) 0.4233(16) 0.033(6) Uani 0.5 1 d . U P A 1
C15' C 0.0305(17) 0.858(4) 0.2613(19) 0.016(6) Uani 0.5 1 d . U P A 2
C16' C 0.1883(17) 0.941(4) 0.3554(19) 0.018(6) Uani 0.5 1 d . U P A 2
C22' C 0.332(2) 1.046(4) 0.390(2) 0.019(7) Uani 0.5 1 d . U P A 2
O2' O -0.0347(14) 0.890(3) 0.2741(17) 0.032(6) Uani 0.5 1 d . U P A 2
O3' O 0.1707(15) 1.016(4) 0.4102(16) 0.036(6) Uani 0.5 1 d . U P A 2
O9' O 0.3539(18) 1.162(3) 0.4254(16) 0.034(6) Uani 0.5 1 d . U P A 2
C17 C 0.1294(10) 0.654(2) 0.3403(11) 0.027(4) Uani 1 1 d . U . . .
C18 C 0.3010(11) 0.551(2) 0.1241(11) 0.026(4) Uani 1 1 d . U . . .
C19 C 0.2239(9) 0.4331(19) 0.2479(10) 0.021(3) Uani 1 1 d . U . . .
C20 C 0.1451(11) 0.634(2) 0.1150(12) 0.034(4) Uani 1 1 d . U . . .
C21 C 0.2935(11) 0.736(2) 0.4319(11) 0.027(4) Uani 1 1 d . U . . .
O1 O 0.5356(10) 0.454(2) 0.4114(12) 0.063(5) Uani 1 1 d . U . . .
O4 O 0.1257(8) 0.5584(19) 0.3900(9) 0.039(3) Uani 1 1 d . U . . .
O5 O 0.3397(10) 0.503(2) 0.0829(10) 0.048(4) Uani 1 1 d . U . . .
O6 O 0.2125(9) 0.3114(17) 0.2749(10) 0.044(4) Uani 1 1 d . U . . .
O7 O 0.0940(10) 0.631(2) 0.0583(11) 0.064(5) Uani 1 1 d . U . . .
O8 O 0.2962(10) 0.663(2) 0.4913(9) 0.053(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1 C5 1.38(2) . ?
N1 C1 1.38(2) . ?
N1 Ru1 2.179(16) . ?
Ru1 C15' 1.83(3) . ?
Ru1 C15 1.87(4) . ?
Ru1 C17 1.877(19) . ?
Ru1 C16' 1.96(3) . ?
Ru1 C16 1.97(3) . ?
Ru1 Ru3 2.7984(18) . ?
Ru1 Ru2 2.8488(18) . ?
Ru2 C18 1.907(17) . ?
Ru2 C19 1.934(16) . ?
Ru2 C20 1.967(18) . ?
Ru2 C6 2.119(16) . ?
Ru2 C13 2.170(15) . ?
Ru2 Ru3 2.7657(17) . ?
Ru3 C22 1.82(3) . ?
Ru3 C21 1.898(17) . ?
Ru3 C22' 1.92(3) . ?
Ru3 C16' 2.08(3) . ?
Ru3 C6 2.256(15) . ?
Ru3 C7 2.286(15) . ?
Ru3 C13 2.296(16) . ?
Ru3 C8 2.326(16) . ?
C1 C2 1.45(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.35(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.41(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.41(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.43(2) . ?
C6 C7 1.42(2) . ?
C7 C8 1.46(2) . ?
C7 H7 0.9800 . ?
C8 C13 1.41(2) . ?
C8 C9 1.43(2) . ?
C9 C10 1.30(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.38(3) . ?
C10 H10 0.9300 . ?
C11 O1 1.38(3) . ?
C11 C12 1.42(3) . ?
C12 C13 1.39(2) . ?
C12 H12 0.9300 . ?
C14 O1 1.36(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O2 1.16(5) . ?
C16 O3 1.12(4) . ?
C22 O9 1.22(4) . ?
O2 O3 1.66(4) 2_545 ?
O3 O2 1.66(4) 2 ?
C15' O2' 1.25(4) . ?
C16' O3' 1.20(4) . ?
C22' O9' 1.14(4) . ?
C17 O4 1.15(2) . ?
C18 O5 1.14(2) . ?
C19 O6 1.14(2) . ?
C20 O7 1.13(2) . ?
C21 O8 1.14(2) . ?

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
C5 N1 C1 122.1(17) . . ?
C5 N1 Ru1 115.2(10) . . ?
C1 N1 Ru1 122.6(15) . . ?
C15' Ru1 C17 86.7(11) . . ?
C15 Ru1 C17 95.8(13) . . ?
C15' Ru1 C16' 101.0(13) . . ?
C17 Ru1 C16' 84.7(11) . . ?
C15 Ru1 C16 94.9(14) . . ?
C17 Ru1 C16 95.2(11) . . ?
C15' Ru1 N1 97.0(10) . . ?
C15 Ru1 N1 85.8(12) . . ?
C17 Ru1 N1 175.8(7) . . ?
C16' Ru1 N1 96.6(10) . . ?
C16 Ru1 N1 88.6(10) . . ?
C15' Ru1 Ru3 148.9(9) . . ?
C15 Ru1 Ru3 170.7(11) . . ?
C17 Ru1 Ru3 88.5(5) . . ?
C16' Ru1 Ru3 47.9(9) . . ?
C16 Ru1 Ru3 92.9(9) . . ?
N1 Ru1 Ru3 89.4(4) . . ?
C15' Ru1 Ru2 152.0(9) . . ?
C15 Ru1 Ru2 113.0(11) . . ?
C17 Ru1 Ru2 90.8(6) . . ?
C16' Ru1 Ru2 106.5(9) . . ?
C16 Ru1 Ru2 150.8(9) . . ?
N1 Ru1 Ru2 85.0(4) . . ?
Ru3 Ru1 Ru2 58.64(4) . . ?
C18 Ru2 C19 97.0(7) . . ?
C18 Ru2 C20 93.3(8) . . ?
C19 Ru2 C20 92.9(8) . . ?
C18 Ru2 C6 100.3(7) . . ?
C19 Ru2 C6 159.9(6) . . ?
C20 Ru2 C6 96.2(7) . . ?
C18 Ru2 C13 82.6(7) . . ?
C19 Ru2 C13 94.1(7) . . ?
C20 Ru2 C13 172.2(8) . . ?
C6 Ru2 C13 78.1(6) . . ?
C18 Ru2 Ru3 130.4(6) . . ?
C19 Ru2 Ru3 107.5(5) . . ?
C20 Ru2 Ru3 126.6(5) . . ?
C6 Ru2 Ru3 53.0(4) . . ?
C13 Ru2 Ru3 53.8(4) . . ?
C18 Ru2 Ru1 159.7(5) . . ?
C19 Ru2 Ru1 95.2(5) . . ?
C20 Ru2 Ru1 69.9(6) . . ?
C6 Ru2 Ru1 71.5(4) . . ?
C13 Ru2 Ru1 112.6(4) . . ?
Ru3 Ru2 Ru1 59.77(4) . . ?
C22 Ru3 C21 90.9(10) . . ?
C21 Ru3 C22' 93.8(11) . . ?
C21 Ru3 C16' 81.8(11) . . ?
C22' Ru3 C16' 81.6(15) . . ?
C22 Ru3 C6 112.3(10) . . ?
C21 Ru3 C6 155.1(7) . . ?
C22' Ru3 C6 111.1(11) . . ?
C16' Ru3 C6 101.6(9) . . ?
C22 Ru3 C7 99.9(10) . . ?
C21 Ru3 C7 151.5(7) . . ?
C22' Ru3 C7 87.3(11) . . ?
C16' Ru3 C7 126.4(10) . . ?
C6 Ru3 C7 36.4(6) . . ?
C22 Ru3 C13 147.6(11) . . ?
C21 Ru3 C13 92.6(7) . . ?
C22' Ru3 C13 126.0(12) . . ?
C16' Ru3 C13 152.3(10) . . ?
C6 Ru3 C13 72.8(6) . . ?
C7 Ru3 C13 64.5(6) . . ?
C22 Ru3 C8 115.7(11) . . ?
C21 Ru3 C8 114.9(7) . . ?
C22' Ru3 C8 95.2(12) . . ?
C16' Ru3 C8 163.3(10) . . ?
C6 Ru3 C8 64.1(6) . . ?
C7 Ru3 C8 36.9(6) . . ?
C13 Ru3 C8 35.6(5) . . ?
C22 Ru3 Ru2 156.2(9) . . ?
C21 Ru3 Ru2 106.5(5) . . ?
C22' Ru3 Ru2 159.1(10) . . ?
C16' Ru3 Ru2 105.9(9) . . ?
C6 Ru3 Ru2 48.6(4) . . ?
C7 Ru3 Ru2 72.4(4) . . ?
C13 Ru3 Ru2 49.7(4) . . ?
C8 Ru3 Ru2 71.9(4) . . ?
C22 Ru3 Ru1 101.1(10) . . ?
C21 Ru3 Ru1 96.8(6) . . ?
C22' Ru3 Ru1 121.9(11) . . ?
C16' Ru3 Ru1 44.4(9) . . ?
C6 Ru3 Ru1 70.8(4) . . ?
C7 Ru3 Ru1 106.7(4) . . ?
C13 Ru3 Ru1 110.4(4) . . ?
C8 Ru3 Ru1 129.6(4) . . ?
Ru2 Ru3 Ru1 61.59(4) . . ?
N1 C1 C2 117(2) . . ?
N1 C1 H1 121.7 . . ?
C2 C1 H1 121.7 . . ?
C3 C2 C1 121.4(19) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117(2) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
N1 C5 C4 121.3(16) . . ?
N1 C5 C6 113.9(14) . . ?
C4 C5 C6 124.8(17) . . ?
C7 C6 C5 120.8(15) . . ?
C7 C6 Ru2 115.1(11) . . ?
C5 C6 Ru2 123.6(12) . . ?
C7 C6 Ru3 73.0(9) . . ?
C5 C6 Ru3 123.1(11) . . ?
Ru2 C6 Ru3 78.4(5) . . ?
C6 C7 C8 115.3(13) . . ?
C6 C7 Ru3 70.6(8) . . ?
C8 C7 Ru3 73.1(9) . . ?
C6 C7 H7 122.3 . . ?
C8 C7 H7 122.3 . . ?
Ru3 C7 H7 122.3 . . ?
C13 C8 C9 118.8(17) . . ?
C13 C8 C7 116.8(14) . . ?
C9 C8 C7 124.3(15) . . ?
C13 C8 Ru3 71.1(9) . . ?
C9 C8 Ru3 125.5(12) . . ?
C7 C8 Ru3 70.1(9) . . ?
C10 C9 C8 122(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 121(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 O1 117.0(19) . . ?
C10 C11 C12 120.0(19) . . ?
O1 C11 C12 123(2) . . ?
C13 C12 C11 119.6(18) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 118.4(15) . . ?
C12 C13 Ru2 127.7(12) . . ?
C8 C13 Ru2 112.7(12) . . ?
C12 C13 Ru3 127.7(12) . . ?
C8 C13 Ru3 73.4(9) . . ?
Ru2 C13 Ru3 76.5(5) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 Ru1 173(3) . . ?
O3 C16 Ru1 171(3) . . ?
O9 C22 Ru3 175(3) . . ?
C15 O2 O3 142(3) . 2_545 ?
C16 O3 O2 122(3) . 2 ?
O2' C15' Ru1 172(3) . . ?
O3' C16' Ru1 135(3) . . ?
O3' C16' Ru3 137(3) . . ?
Ru1 C16' Ru3 87.7(12) . . ?
O9' C22' Ru3 178(3) . . ?
O4 C17 Ru1 177.7(16) . . ?
O5 C18 Ru2 174.8(17) . . ?
O6 C19 Ru2 178.4(16) . . ?
O7 C20 Ru2 170(2) . . ?
O8 C21 Ru3 178.1(19) . . ?
C14 O1 C11 117.6(19) . . ?

_refine_diff_density_max         1.745
_refine_diff_density_min         -2.831
_refine_diff_density_rms         0.323

# start Validation Reply Form
_vrf_PLAT220_3a                  
;
PLAT220_ALERT_2_B Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range 7.2 Ratio
RESPONSE: The moderate crystal quality leads to this B alter.
;
_vrf_PLAT342_3a                  
; 
PLAT342_ALERT_3_B Low Bond Precision on  C-C Bonds ............0.02615 Ang. 
RESPONSE: The moderate crystal quality leads to this B alter.
;
_vrf_PLAT430_3a                  
; 
PLAT430_ALERT_2_B Short Inter D...A Contact  O6..O9  .     2.78 Ang.  
   x,-1+y,z  =      1_545 Check
RESPONSE: The O9 atoms is site-disordered, which also lead to this B alter.
;
_vrf_PLAT972_3a                  
; 
PLAT972_ALERT_2_B Check Calcd Resid. Dens.  1.31A   From C13    -3.00 eA-3  
PLAT972_ALERT_2_B Check Calcd Resid. Dens.  1.46A   From O1     -2.82 eA-3  
RESPONSE: The moderate crystal quality leads to these B alters.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1904593'
loop_
_audit_author_name
_audit_author_address
'Shasha Li'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H10 N2 O10 Ru3'
_chemical_formula_weight         789.55

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4360(5)
_cell_length_b                   10.9568(5)
_cell_length_c                   12.7636(6)
_cell_angle_alpha                77.1120(10)
_cell_angle_beta                 71.3300(10)
_cell_angle_gamma                81.1030(10)
_cell_volume                     1213.71(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    12548
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   0.5218
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.906
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13622
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.395
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4645
_reflns_number_gt                4531
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+1.3585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4645
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 1.03212(2) 0.31753(2) 0.28135(2) 0.01199(6) Uani 1 1 d . . . . .
Ru2 Ru 0.65790(2) 0.30101(2) 0.23182(2) 0.01213(6) Uani 1 1 d . . . . .
Ru3 Ru 0.73603(2) 0.25425(2) 0.43295(2) 0.01220(6) Uani 1 1 d . . . . .
O1 O 0.9304(2) 0.08448(15) 0.13801(15) 0.0215(4) Uani 1 1 d . . . . .
H1A H 0.8961 0.0478 0.1014 0.032 Uiso 1 1 calc R U . . .
O2 O 1.3387(2) 0.3281(2) 0.10617(15) 0.0323(5) Uani 1 1 d . . . . .
O3 O 1.1280(3) 0.3782(2) 0.47307(16) 0.0383(5) Uani 1 1 d . . . . .
O4 O 1.1184(2) 0.04176(17) 0.35331(18) 0.0321(4) Uani 1 1 d . . . . .
O5 O 0.4007(2) 0.49640(19) 0.29852(19) 0.0361(5) Uani 1 1 d . . . . .
O6 O 0.4535(3) 0.0914(2) 0.3207(2) 0.0410(5) Uani 1 1 d . . . . .
O7 O 0.6622(2) 0.53961(16) 0.41362(16) 0.0278(4) Uani 1 1 d . . . . .
O8 O 0.8634(2) 0.23124(18) 0.62863(15) 0.0303(4) Uani 1 1 d . . . . .
O9 O 0.4189(3) 0.1951(2) 0.5796(2) 0.0494(7) Uani 1 1 d . . . . .
O10 O 0.8012(2) -0.02314(17) 0.40189(19) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.9569(2) 0.51181(17) 0.22690(15) 0.0139(4) Uani 1 1 d . . . . .
N2 N 0.7655(3) 0.0757(2) -0.00010(18) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.9901(3) 0.6122(2) 0.25637(19) 0.0175(5) Uani 1 1 d . . . . .
H1 H 1.0537 0.5987 0.3032 0.021 Uiso 1 1 calc R U . . .
C2 C 0.9357(3) 0.7338(2) 0.2213(2) 0.0223(5) Uani 1 1 d . . . . .
H2 H 0.9609 0.8025 0.2439 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8432(3) 0.7534(2) 0.1523(2) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.8024 0.8358 0.1283 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8113(3) 0.6519(2) 0.1192(2) 0.0201(5) Uani 1 1 d . . . . .
H4 H 0.7501 0.6641 0.0707 0.024 Uiso 1 1 calc R U . . .
C5 C 0.8693(3) 0.5313(2) 0.15734(18) 0.0139(4) Uani 1 1 d . . . . .
C6 C 0.8456(3) 0.4165(2) 0.12874(18) 0.0142(4) Uani 1 1 d . . . . .
C7 C 0.9162(2) 0.2990(2) 0.17303(18) 0.0139(4) Uani 1 1 d . . . . .
C8 C 0.8776(3) 0.2068(2) 0.12601(19) 0.0147(4) Uani 1 1 d . . . . .
C9 C 0.7823(3) 0.2659(2) 0.05568(18) 0.0157(4) Uani 1 1 d . . . . .
C10 C 0.7626(3) 0.3970(2) 0.05785(18) 0.0153(4) Uani 1 1 d . . . . .
H10A H 0.7122 0.4640 0.0111 0.018 Uiso 1 1 calc R U . . .
C12 C 0.7266(3) 0.2007(2) -0.01040(19) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.6435(3) 0.2638(2) -0.0822(2) 0.0217(5) Uani 1 1 d . . . . .
H13 H 0.6192 0.3521 -0.0893 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5971(3) 0.1965(3) -0.1428(2) 0.0255(5) Uani 1 1 d . . . . .
H14 H 0.5388 0.2376 -0.1912 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6365(3) 0.0683(3) -0.1321(2) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.6061 0.0197 -0.1728 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7209(3) 0.0129(3) -0.0610(2) 0.0274(6) Uani 1 1 d . . . . .
H16 H 0.7491 -0.0749 -0.0547 0.033 Uiso 1 1 calc R U . . .
C17 C 1.2225(3) 0.3307(2) 0.16961(19) 0.0183(5) Uani 1 1 d . . . . .
C18 C 1.0935(3) 0.3565(2) 0.4027(2) 0.0212(5) Uani 1 1 d . . . . .
C19 C 1.0804(3) 0.1442(2) 0.3273(2) 0.0205(5) Uani 1 1 d . . . . .
C20 C 0.4966(3) 0.4191(2) 0.2774(2) 0.0208(5) Uani 1 1 d . . . . .
C21 C 0.5318(3) 0.1710(2) 0.2896(2) 0.0235(5) Uani 1 1 d . . . . .
C22 C 0.6929(3) 0.4346(2) 0.41930(19) 0.0182(5) Uani 1 1 d . . . . .
C23 C 0.8197(3) 0.2369(2) 0.5539(2) 0.0193(5) Uani 1 1 d . . . . .
C24 C 0.5338(3) 0.2191(2) 0.5223(2) 0.0245(5) Uani 1 1 d . . . . .
C25 C 0.7812(3) 0.0788(2) 0.4115(2) 0.0204(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C19 1.888(3) . ?
Ru1 C17 1.905(2) . ?
Ru1 C18 1.965(3) . ?
Ru1 C7 2.076(2) . ?
Ru1 N1 2.1695(19) . ?
Ru1 Ru3 2.9275(3) . ?
Ru2 C21 1.867(3) . ?
Ru2 C20 1.868(2) . ?
Ru2 C10 2.211(2) . ?
Ru2 C6 2.220(2) . ?
Ru2 C9 2.266(2) . ?
Ru2 C7 2.308(2) . ?
Ru2 C8 2.314(2) . ?
Ru2 Ru3 2.8116(3) . ?
Ru3 C23 1.910(2) . ?
Ru3 C24 1.931(3) . ?
Ru3 C22 1.935(2) . ?
Ru3 C25 1.965(2) . ?
O1 C8 1.349(3) . ?
O1 H1A 0.8400 . ?
O2 C17 1.136(3) . ?
O3 C18 1.130(3) . ?
O4 C19 1.133(3) . ?
O5 C20 1.148(3) . ?
O6 C21 1.149(3) . ?
O7 C22 1.134(3) . ?
O8 C23 1.140(3) . ?
O9 C24 1.129(3) . ?
O10 C25 1.131(3) . ?
N1 C1 1.347(3) . ?
N1 C5 1.359(3) . ?
N2 C16 1.339(3) . ?
N2 C12 1.350(3) . ?
C1 C2 1.382(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.453(3) . ?
C6 C10 1.438(3) . ?
C6 C7 1.440(3) . ?
C7 C8 1.427(3) . ?
C8 C9 1.453(3) . ?
C9 C10 1.425(3) . ?
C9 C12 1.472(3) . ?
C10 H10A 1.0000 . ?
C12 C13 1.393(3) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
C19 Ru1 C17 90.92(10) . . ?
C19 Ru1 C18 90.66(10) . . ?
C17 Ru1 C18 96.66(10) . . ?
C19 Ru1 C7 96.83(9) . . ?
C17 Ru1 C7 95.51(9) . . ?
C18 Ru1 C7 165.60(10) . . ?
C19 Ru1 N1 174.47(9) . . ?
C17 Ru1 N1 92.44(9) . . ?
C18 Ru1 N1 93.31(9) . . ?
C7 Ru1 N1 78.48(8) . . ?
C19 Ru1 Ru3 81.70(7) . . ?
C17 Ru1 Ru3 168.36(7) . . ?
C18 Ru1 Ru3 92.44(7) . . ?
C7 Ru1 Ru3 76.57(6) . . ?
N1 Ru1 Ru3 94.27(5) . . ?
C21 Ru2 C20 90.96(11) . . ?
C21 Ru2 C10 132.09(10) . . ?
C20 Ru2 C10 100.07(9) . . ?
C21 Ru2 C6 162.82(10) . . ?
C20 Ru2 C6 104.13(9) . . ?
C10 Ru2 C6 37.88(8) . . ?
C21 Ru2 C9 102.42(10) . . ?
C20 Ru2 C9 128.76(9) . . ?
C10 Ru2 C9 37.10(8) . . ?
C6 Ru2 C9 61.72(8) . . ?
C21 Ru2 C7 131.60(10) . . ?
C20 Ru2 C7 135.67(9) . . ?
C10 Ru2 C7 63.09(8) . . ?
C6 Ru2 C7 37.02(8) . . ?
C9 Ru2 C7 62.11(8) . . ?
C21 Ru2 C8 103.33(10) . . ?
C20 Ru2 C8 161.48(9) . . ?
C10 Ru2 C8 61.59(8) . . ?
C6 Ru2 C8 60.26(8) . . ?
C9 Ru2 C8 36.98(8) . . ?
C7 Ru2 C8 35.98(8) . . ?
C21 Ru2 Ru3 90.28(8) . . ?
C20 Ru2 Ru3 95.07(7) . . ?
C10 Ru2 Ru3 134.09(6) . . ?
C6 Ru2 Ru3 96.41(6) . . ?
C9 Ru2 Ru3 133.37(6) . . ?
C7 Ru2 Ru3 75.85(5) . . ?
C8 Ru2 Ru3 96.56(6) . . ?
C23 Ru3 C24 97.79(11) . . ?
C23 Ru3 C22 94.18(10) . . ?
C24 Ru3 C22 94.10(10) . . ?
C23 Ru3 C25 97.30(10) . . ?
C24 Ru3 C25 89.79(10) . . ?
C22 Ru3 C25 167.27(10) . . ?
C23 Ru3 Ru2 169.97(7) . . ?
C24 Ru3 Ru2 91.86(8) . . ?
C22 Ru3 Ru2 82.33(7) . . ?
C25 Ru3 Ru2 85.44(7) . . ?
C23 Ru3 Ru1 86.90(7) . . ?
C24 Ru3 Ru1 175.05(8) . . ?
C22 Ru3 Ru1 83.95(7) . . ?
C25 Ru3 Ru1 91.18(7) . . ?
Ru2 Ru3 Ru1 83.387(7) . . ?
C8 O1 H1A 109.5 . . ?
C1 N1 C5 118.60(19) . . ?
C1 N1 Ru1 125.37(16) . . ?
C5 N1 Ru1 116.04(14) . . ?
C16 N2 C12 117.8(2) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 113.44(19) . . ?
C4 C5 C6 125.4(2) . . ?
C10 C6 C7 110.55(19) . . ?
C10 C6 C5 130.7(2) . . ?
C7 C6 C5 118.76(19) . . ?
C10 C6 Ru2 70.73(13) . . ?
C7 C6 Ru2 74.81(13) . . ?
C5 C6 Ru2 122.73(15) . . ?
C8 C7 C6 105.16(19) . . ?
C8 C7 Ru1 141.69(17) . . ?
C6 C7 Ru1 113.13(15) . . ?
C8 C7 Ru2 72.26(13) . . ?
C6 C7 Ru2 68.17(12) . . ?
Ru1 C7 Ru2 121.07(10) . . ?
O1 C8 C7 125.2(2) . . ?
O1 C8 C9 124.6(2) . . ?
C7 C8 C9 110.00(19) . . ?
O1 C8 Ru2 128.79(16) . . ?
C7 C8 Ru2 71.76(12) . . ?
C9 C8 Ru2 69.73(12) . . ?
C10 C9 C8 107.29(19) . . ?
C10 C9 C12 127.5(2) . . ?
C8 C9 C12 125.1(2) . . ?
C10 C9 Ru2 69.34(12) . . ?
C8 C9 Ru2 73.29(12) . . ?
C12 C9 Ru2 125.71(16) . . ?
C9 C10 C6 106.98(19) . . ?
C9 C10 Ru2 73.57(13) . . ?
C6 C10 Ru2 71.39(12) . . ?
C9 C10 H10A 126.3 . . ?
C6 C10 H10A 126.3 . . ?
Ru2 C10 H10A 126.3 . . ?
N2 C12 C13 121.8(2) . . ?
N2 C12 C9 115.6(2) . . ?
C13 C12 C9 122.5(2) . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
N2 C16 C15 123.7(3) . . ?
N2 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
O2 C17 Ru1 174.2(2) . . ?
O3 C18 Ru1 179.4(2) . . ?
O4 C19 Ru1 175.7(2) . . ?
O5 C20 Ru2 175.5(2) . . ?
O6 C21 Ru2 177.1(2) . . ?
O7 C22 Ru3 177.4(2) . . ?
O8 C23 Ru3 176.2(2) . . ?
O9 C24 Ru3 175.9(3) . . ?
O10 C25 Ru3 177.1(2) . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.094

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6a
_database_code_depnum_ccdc_archive 'CCDC 1904584'
loop_
_audit_author_name
_audit_author_address
'Shasha Li'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H17 N O9 Ru3'
_chemical_formula_weight         742.57

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   13.0521(17)
_cell_length_b                   11.6759(16)
_cell_length_c                   16.604(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.248(5)
_cell_angle_gamma                90
_cell_volume                     2528.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    15719
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   0.6688
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.819
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27996
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5171
_reflns_number_gt                4596
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+0.7543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5171
_refine_ls_number_parameters     348
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0464
_refine_ls_wR_factor_gt          0.0442
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.67403(2) 0.31892(2) 0.08001(2) 0.01796(5) Uani 1 1 d . . . . .
Ru2 Ru 0.82785(2) 0.22070(2) 0.20180(2) 0.01849(5) Uani 1 1 d . . . . .
Ru3 Ru 0.86861(2) 0.40477(2) 0.10652(2) 0.01866(5) Uani 1 1 d . . . . .
C21 C 0.90778(18) 0.3086(2) 0.02087(15) 0.0320(6) Uani 1 1 d . . . . .
O6 O 0.87859(16) 0.00820(19) 0.10121(13) 0.0533(6) Uani 1 1 d . . . . .
O1 O 0.45632(13) 0.26097(19) 0.12487(13) 0.0468(5) Uani 1 1 d . . . . .
O8 O 0.93286(15) 0.2507(2) -0.03049(13) 0.0544(6) Uani 1 1 d . . . . .
O5 O 1.03615(13) 0.22288(17) 0.29025(11) 0.0405(5) Uani 1 1 d . . . . .
C16 C 0.69236(17) 0.2059(2) -0.00521(15) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.61308(14) 0.51865(17) -0.02942(11) 0.0422(5) Uani 1 1 d . . . . .
C15 C 0.63634(16) 0.4414(2) 0.00956(14) 0.0265(5) Uani 1 1 d . . . . .
C14 C 0.53752(18) 0.2814(2) 0.10730(14) 0.0281(5) Uani 1 1 d . . . . .
C18 C 0.95801(18) 0.2241(2) 0.25675(14) 0.0275(5) Uani 1 1 d . . . . .
C17 C 0.75835(18) 0.1514(2) 0.28901(15) 0.0295(5) Uani 1 1 d . . . . .
O3 O 0.70677(15) 0.13991(19) -0.05354(12) 0.0487(5) Uani 1 1 d . . . . .
C20 C 0.85641(18) 0.5477(2) 0.05187(15) 0.0336(6) Uani 1 1 d . . . . .
C19 C 0.86093(18) 0.0855(2) 0.14012(16) 0.0315(5) Uani 1 1 d . . . . .
O7 O 0.84738(17) 0.6343(2) 0.02051(15) 0.0606(6) Uani 1 1 d . . . . .
O9 O 1.08384(14) 0.45029(17) 0.17791(13) 0.0469(5) Uani 1 1 d . . . . .
C22 C 1.00298(18) 0.4350(2) 0.15145(15) 0.0281(5) Uani 1 1 d . . . . .
O4 O 0.71623(17) 0.11350(19) 0.34104(12) 0.0541(6) Uani 1 1 d . . . . .
C7 C 0.71918(15) 0.43458(18) 0.16760(12) 0.0194(4) Uani 1 1 d . . . . .
C6 C 0.79300(16) 0.39170(18) 0.22410(13) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.81318(16) 0.4817(2) 0.28383(13) 0.0225(5) Uani 1 1 d . . . . .
C8 C 0.68144(17) 0.55030(19) 0.19443(13) 0.0230(5) Uani 1 1 d . . . . .
H8 H 0.6899 0.6090 0.1513 0.028 Uiso 1 1 calc R U . . .
N1 N 0.75251(14) 0.57410(16) 0.26576(11) 0.0241(4) Uani 1 1 d . . . . .
C2 C 0.87757(18) 0.4873(2) 0.35245(14) 0.0299(5) Uani 1 1 d . . . . .
H2 H 0.9201 0.4242 0.3675 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8788(2) 0.5861(3) 0.39851(15) 0.0397(7) Uani 1 1 d . . . . .
H3 H 0.9219 0.5905 0.4459 0.048 Uiso 1 1 calc R U . . .
C5 C 0.75440(19) 0.6715(2) 0.30908(16) 0.0335(6) Uani 1 1 d . . . . .
H5 H 0.7122 0.7344 0.2931 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8177(2) 0.6787(2) 0.37609(17) 0.0414(7) Uani 1 1 d . . . . .
H4 H 0.8199 0.7469 0.4073 0.050 Uiso 1 1 calc R U . . .
C9 C 0.57002(17) 0.5468(2) 0.22108(14) 0.0277(5) Uani 1 1 d . . . . .
H9A H 0.5501 0.6244 0.2388 0.033 Uiso 1 1 calc R U . . .
H9B H 0.5247 0.5258 0.1742 0.033 Uiso 1 1 calc R U . . .
C10 C 0.55284(18) 0.4621(2) 0.28956(15) 0.0312(5) Uani 1 1 d D . . . .
H10A H 0.5989 0.4838 0.3334 0.037 Uiso 1 1 d R U . A .
H10B H 0.5751 0.3885 0.2713 0.037 Uiso 1 1 d R U . . .
C11 C 0.4380(7) 0.4521(11) 0.3033(6) 0.047(3) Uani 0.684(7) 1 d . . P A 1
H11A H 0.4009 0.4162 0.2567 0.056 Uiso 0.684(7) 1 calc R U P A 1
H11B H 0.4072 0.5276 0.3143 0.056 Uiso 0.684(7) 1 calc R U P A 1
C12 C 0.4387(4) 0.3640(5) 0.3878(3) 0.0363(12) Uani 0.684(7) 1 d . . P A 1
H12A H 0.4648 0.2872 0.3737 0.044 Uiso 0.684(7) 1 calc R U P A 1
H12B H 0.4850 0.3965 0.4306 0.044 Uiso 0.684(7) 1 calc R U P A 1
C13 C 0.3306(3) 0.3532(4) 0.4187(3) 0.0495(14) Uani 0.684(7) 1 d . . P A 1
H13A H 0.3319 0.3034 0.4663 0.074 Uiso 0.684(7) 1 calc R U P A 1
H13B H 0.3052 0.4291 0.4333 0.074 Uiso 0.684(7) 1 calc R U P A 1
H13C H 0.2851 0.3200 0.3765 0.074 Uiso 0.684(7) 1 calc R U P A 1
C11' C 0.4475(12) 0.446(2) 0.3248(9) 0.017(3) Uani 0.316(7) 1 d D . P A 2
H11C H 0.4441 0.5112 0.3625 0.021 Uiso 0.316(7) 1 calc R U P A 2
H11D H 0.4007 0.4668 0.2788 0.021 Uiso 0.316(7) 1 calc R U P A 2
C12' C 0.3970(9) 0.3707(11) 0.3597(9) 0.047(3) Uani 0.316(7) 1 d . . P A 2
H12C H 0.4255 0.2928 0.3531 0.057 Uiso 0.316(7) 1 calc R U P A 2
H12D H 0.3234 0.3716 0.3430 0.057 Uiso 0.316(7) 1 calc R U P A 2
C13' C 0.4170(8) 0.4178(11) 0.4428(7) 0.062(4) Uani 0.316(7) 1 d . . P A 2
H13D H 0.3828 0.3697 0.4819 0.093 Uiso 0.316(7) 1 calc R U P A 2
H13E H 0.4910 0.4183 0.4553 0.093 Uiso 0.316(7) 1 calc R U P A 2
H13F H 0.3903 0.4961 0.4453 0.093 Uiso 0.316(7) 1 calc R U P A 2
H1 H 0.707(2) 0.216(2) 0.1501(16) 0.037(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C15 1.900(2) . ?
Ru1 C14 1.906(2) . ?
Ru1 C16 1.957(2) . ?
Ru1 C7 2.054(2) . ?
Ru1 Ru3 2.7497(4) . ?
Ru1 Ru2 3.0193(4) . ?
Ru1 H1 1.72(3) . ?
Ru2 C18 1.897(2) . ?
Ru2 C17 1.918(2) . ?
Ru2 C19 1.939(3) . ?
Ru2 C6 2.084(2) . ?
Ru2 Ru3 2.7332(4) . ?
Ru2 H1 1.77(3) . ?
Ru3 C21 1.898(2) . ?
Ru3 C20 1.903(3) . ?
Ru3 C22 1.912(2) . ?
Ru3 C6 2.227(2) . ?
Ru3 C7 2.260(2) . ?
C21 O8 1.146(3) . ?
O6 C19 1.139(3) . ?
O1 C14 1.136(3) . ?
O5 C18 1.143(3) . ?
C16 O3 1.133(3) . ?
O2 C15 1.144(3) . ?
C17 O4 1.132(3) . ?
C20 O7 1.141(3) . ?
O9 C22 1.141(3) . ?
C7 C6 1.410(3) . ?
C7 C8 1.511(3) . ?
C6 C1 1.462(3) . ?
C1 N1 1.364(3) . ?
C1 C2 1.390(3) . ?
C8 N1 1.501(3) . ?
C8 C9 1.537(3) . ?
C8 H8 1.0000 . ?
N1 C5 1.345(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C5 C4 1.362(4) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C9 C10 1.530(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11' 1.527(16) . ?
C10 C11 1.529(10) . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9601 . ?
C11 C12 1.739(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11' C12' 1.25(2) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.498(19) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?

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
C15 Ru1 C14 95.59(10) . . ?
C15 Ru1 C16 95.66(10) . . ?
C14 Ru1 C16 99.14(10) . . ?
C15 Ru1 C7 90.07(9) . . ?
C14 Ru1 C7 103.15(9) . . ?
C16 Ru1 C7 156.32(9) . . ?
C15 Ru1 Ru3 92.25(7) . . ?
C14 Ru1 Ru3 155.72(7) . . ?
C16 Ru1 Ru3 102.91(7) . . ?
C7 Ru1 Ru3 53.80(6) . . ?
C15 Ru1 Ru2 147.94(7) . . ?
C14 Ru1 Ru2 110.90(7) . . ?
C16 Ru1 Ru2 97.53(7) . . ?
C7 Ru1 Ru2 67.09(6) . . ?
Ru3 Ru1 Ru2 56.327(9) . . ?
C15 Ru1 H1 175.3(9) . . ?
C14 Ru1 H1 83.5(9) . . ?
C16 Ru1 H1 89.0(9) . . ?
C7 Ru1 H1 85.7(9) . . ?
Ru3 Ru1 H1 86.8(9) . . ?
Ru2 Ru1 H1 30.5(9) . . ?
C18 Ru2 C17 94.98(10) . . ?
C18 Ru2 C19 93.29(10) . . ?
C17 Ru2 C19 100.21(11) . . ?
C18 Ru2 C6 95.28(9) . . ?
C17 Ru2 C6 99.03(9) . . ?
C19 Ru2 C6 158.15(10) . . ?
C18 Ru2 Ru3 94.06(7) . . ?
C17 Ru2 Ru3 151.32(7) . . ?
C19 Ru2 Ru3 106.37(8) . . ?
C6 Ru2 Ru3 53.01(6) . . ?
C18 Ru2 Ru1 150.88(7) . . ?
C17 Ru2 Ru1 110.13(7) . . ?
C19 Ru2 Ru1 96.40(7) . . ?
C6 Ru2 Ru1 67.12(6) . . ?
Ru3 Ru2 Ru1 56.848(8) . . ?
C18 Ru2 H1 179.3(9) . . ?
C17 Ru2 H1 85.0(9) . . ?
C19 Ru2 H1 86.0(8) . . ?
C6 Ru2 H1 85.4(8) . . ?
Ru3 Ru2 H1 86.3(8) . . ?
Ru1 Ru2 H1 29.5(8) . . ?
C21 Ru3 C20 100.47(12) . . ?
C21 Ru3 C22 97.56(10) . . ?
C20 Ru3 C22 94.74(11) . . ?
C21 Ru3 C6 139.28(10) . . ?
C20 Ru3 C6 116.51(9) . . ?
C22 Ru3 C6 95.85(9) . . ?
C21 Ru3 C7 133.62(9) . . ?
C20 Ru3 C7 91.22(9) . . ?
C22 Ru3 C7 126.24(9) . . ?
C6 Ru3 C7 36.62(7) . . ?
C21 Ru3 Ru2 91.86(8) . . ?
C20 Ru3 Ru2 161.96(7) . . ?
C22 Ru3 Ru2 96.64(7) . . ?
C6 Ru3 Ru2 48.37(6) . . ?
C7 Ru3 Ru2 70.76(5) . . ?
C21 Ru3 Ru1 86.48(7) . . ?
C20 Ru3 Ru1 100.60(7) . . ?
C22 Ru3 Ru1 163.18(7) . . ?
C6 Ru3 Ru1 71.16(5) . . ?
C7 Ru3 Ru1 47.17(5) . . ?
Ru2 Ru3 Ru1 66.825(8) . . ?
O8 C21 Ru3 179.0(2) . . ?
O3 C16 Ru1 177.4(2) . . ?
O2 C15 Ru1 176.4(2) . . ?
O1 C14 Ru1 178.4(2) . . ?
O5 C18 Ru2 178.0(2) . . ?
O4 C17 Ru2 178.0(2) . . ?
O7 C20 Ru3 178.3(2) . . ?
O6 C19 Ru2 177.2(2) . . ?
O9 C22 Ru3 178.3(2) . . ?
C6 C7 C8 110.09(19) . . ?
C6 C7 Ru1 114.02(15) . . ?
C8 C7 Ru1 135.14(15) . . ?
C6 C7 Ru3 70.40(12) . . ?
C8 C7 Ru3 124.54(14) . . ?
Ru1 C7 Ru3 79.03(7) . . ?
C7 C6 C1 107.23(19) . . ?
C7 C6 Ru2 111.73(15) . . ?
C1 C6 Ru2 140.77(16) . . ?
C7 C6 Ru3 72.97(12) . . ?
C1 C6 Ru3 118.11(14) . . ?
Ru2 C6 Ru3 78.62(7) . . ?
N1 C1 C2 118.1(2) . . ?
N1 C1 C6 109.37(19) . . ?
C2 C1 C6 132.6(2) . . ?
N1 C8 C7 101.51(17) . . ?
N1 C8 C9 109.87(18) . . ?
C7 C8 C9 112.60(19) . . ?
N1 C8 H8 110.8 . . ?
C7 C8 H8 110.8 . . ?
C9 C8 H8 110.8 . . ?
C5 N1 C1 123.5(2) . . ?
C5 N1 C8 125.2(2) . . ?
C1 N1 C8 111.26(17) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N1 C5 C4 119.1(3) . . ?
N1 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C10 C9 C8 113.50(19) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11' C10 C9 121.7(7) . . ?
C11 C10 C9 109.5(4) . . ?
C11' C10 H10A 106.8 . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 106.7 . . ?
C11' C10 H10B 107.4 . . ?
C11 C10 H10B 106.9 . . ?
C9 C10 H10B 106.8 . . ?
H10A C10 H10B 106.7 . . ?
C10 C11 C12 101.0(6) . . ?
C10 C11 H11A 111.6 . . ?
C12 C11 H11A 111.6 . . ?
C10 C11 H11B 111.6 . . ?
C12 C11 H11B 111.6 . . ?
H11A C11 H11B 109.4 . . ?
C13 C12 C11 110.2(5) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12' C11' C10 139.7(18) . . ?
C12' C11' H11C 102.1 . . ?
C10 C11' H11C 102.1 . . ?
C12' C11' H11D 102.1 . . ?
C10 C11' H11D 102.1 . . ?
H11C C11' H11D 104.8 . . ?
C11' C12' C13' 95.3(13) . . ?
C11' C12' H12C 112.7 . . ?
C13' C12' H12C 112.7 . . ?
C11' C12' H12D 112.7 . . ?
C13' C12' H12D 112.7 . . ?
H12C C12' H12D 110.2 . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.100

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9a
_database_code_depnum_ccdc_archive 'CCDC 1904590'
loop_
_audit_author_name
_audit_author_address
'Shasha Li'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H9 Br N2 O8 Ru3'
_chemical_formula_weight         800.42

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   35.283(12)
_cell_length_b                   8.632(3)
_cell_length_c                   16.713(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.304(10)
_cell_angle_gamma                90
_cell_volume                     4639(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    14561
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   0.5615
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.702
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26215
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.443
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4561
_reflns_number_gt                4053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+2.9042P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4561
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0484
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ru2 Ru 0.14325(2) 1.10222(2) 0.20609(2) 0.01277(6) Uani 1 1 d . . . . .
Ru3 Ru 0.13570(2) 0.87088(2) 0.31488(2) 0.01399(6) Uani 1 1 d . . . . .
Ru1 Ru 0.06307(2) 0.99017(2) 0.17958(2) 0.01362(6) Uani 1 1 d . . . . .
Br1 Br 0.00664(2) 0.52912(3) -0.11519(2) 0.02048(7) Uani 1 1 d . . . . .
O3 O 0.06535(6) 1.2397(2) 0.05800(13) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.05614(7) 1.2351(2) 0.30184(14) 0.0305(5) Uani 1 1 d . . . . .
N2 N 0.12035(7) 0.6535(3) 0.07499(14) 0.0181(5) Uani 1 1 d . . . . .
N1 N 0.06945(6) 0.8065(2) 0.09776(13) 0.0132(4) Uani 1 1 d . . . . .
C15 C 0.05880(8) 1.1410(3) 0.25609(18) 0.0203(6) Uani 1 1 d . . . . .
O8 O 0.19634(8) 0.6289(3) 0.42956(15) 0.0402(6) Uani 1 1 d . . . . .
O5 O 0.16220(7) 1.2839(3) 0.07111(14) 0.0351(5) Uani 1 1 d . . . . .
C1 C 0.03922(8) 0.7378(3) 0.02854(16) 0.0151(5) Uani 1 1 d . . . . .
H1 H 0.0110 0.7670 0.0121 0.018 Uiso 1 1 calc R U . . .
C21 C 0.17269(9) 0.7142(3) 0.38691(18) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.04888(8) 0.6257(3) -0.01860(17) 0.0159(5) Uani 1 1 d . . . . .
C3 C 0.08999(8) 0.5862(3) 0.00662(18) 0.0188(6) Uani 1 1 d . . . . .
H3 H 0.0970 0.5089 -0.0255 0.023 Uiso 1 1 calc R U . . .
C18 C 0.15604(8) 1.2156(3) 0.12272(18) 0.0205(6) Uani 1 1 d . . . . .
C16 C 0.07967(8) 1.1495(3) 0.11462(17) 0.0167(6) Uani 1 1 d . . . . .
C4 C 0.10912(8) 0.7622(3) 0.11820(16) 0.0131(5) Uani 1 1 d . . . . .
O7 O 0.12639(7) 1.0464(3) 0.46634(14) 0.0355(6) Uani 1 1 d . . . . .
O6 O 0.06201(7) 0.6480(3) 0.27751(15) 0.0377(6) Uani 1 1 d . . . . .
O1 O -0.03061(6) 0.9804(3) 0.09737(16) 0.0360(6) Uani 1 1 d . . . . .
C5 C 0.14065(8) 0.8393(3) 0.19489(16) 0.0133(5) Uani 1 1 d . . . . .
C6 C 0.17712(8) 0.8921(3) 0.18990(18) 0.0154(5) Uani 1 1 d . . . . .
H6 H 0.1831 0.8754 0.1370 0.019 Uiso 1 1 calc R U . . .
C7 C 0.20615(8) 0.9693(3) 0.26838(18) 0.0170(6) Uani 1 1 d . . . . .
C14 C 0.00498(9) 0.9817(3) 0.12565(18) 0.0209(6) Uani 1 1 d . . . . .
C12 C 0.19078(8) 0.9899(3) 0.33524(17) 0.0173(6) Uani 1 1 d . . . . .
C20 C 0.12904(9) 0.9778(3) 0.41057(18) 0.0230(6) Uani 1 1 d . . . . .
C19 C 0.08618(9) 0.7409(3) 0.28649(17) 0.0218(6) Uani 1 1 d . . . . .
C11 C 0.21792(9) 1.0639(3) 0.41479(19) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.2087 1.0835 0.4598 0.029 Uiso 1 1 calc R U . . .
C17 C 0.14018(9) 1.2837(3) 0.2664(2) 0.0245(6) Uani 1 1 d . . . . .
O4 O 0.13963(8) 1.3916(3) 0.30460(18) 0.0489(7) Uani 1 1 d . . . . .
C8 C 0.24692(9) 1.0208(3) 0.2804(2) 0.0226(6) Uani 1 1 d . . . . .
C9 C 0.27148(9) 1.0834(3) 0.3600(2) 0.0261(7) Uani 1 1 d . . . . .
H9 H 0.2992 1.1123 0.3711 0.031 Uiso 1 1 calc R U . . .
C10 C 0.25705(9) 1.1065(3) 0.4264(2) 0.0280(7) Uani 1 1 d . . . . .
H10 H 0.2750 1.1527 0.4803 0.034 Uiso 1 1 calc R U . . .
C13 C 0.26168(10) 1.0011(4) 0.2084(2) 0.0333(8) Uani 1 1 d . . . . .
H13A H 0.2904 1.0383 0.2288 0.050 Uiso 1 1 calc R U . . .
H13B H 0.2438 1.0609 0.1568 0.050 Uiso 1 1 calc R U . . .
H13C H 0.2605 0.8913 0.1927 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru2 C17 1.891(3) . ?
Ru2 C18 1.903(3) . ?
Ru2 C16 2.171(3) . ?
Ru2 C6 2.248(3) . ?
Ru2 C5 2.276(3) . ?
Ru2 C7 2.329(3) . ?
Ru2 C12 2.330(3) . ?
Ru2 Ru3 2.7862(7) . ?
Ru2 Ru1 2.8467(9) . ?
Ru3 C21 1.920(3) . ?
Ru3 C20 1.943(3) . ?
Ru3 C19 1.963(3) . ?
Ru3 C12 2.099(3) . ?
Ru3 C5 2.101(3) . ?
Ru3 Ru1 2.8232(7) . ?
Ru1 C14 1.870(3) . ?
Ru1 C15 1.874(3) . ?
Ru1 C16 1.984(3) . ?
Ru1 N1 2.165(2) . ?
Br1 C2 1.882(3) . ?
O3 C16 1.167(3) . ?
O2 C15 1.146(3) . ?
N2 C3 1.335(3) . ?
N2 C4 1.340(3) . ?
N1 C1 1.346(3) . ?
N1 C4 1.352(3) . ?
O8 C21 1.121(3) . ?
O5 C18 1.137(3) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.466(3) . ?
O7 C20 1.140(4) . ?
O6 C19 1.135(3) . ?
O1 C14 1.145(4) . ?
C5 C6 1.400(4) . ?
C6 C7 1.452(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.438(4) . ?
C7 C12 1.440(4) . ?
C12 C11 1.430(4) . ?
C11 C10 1.363(4) . ?
C11 H11 0.9500 . ?
C17 O4 1.133(4) . ?
C8 C9 1.365(4) . ?
C8 C13 1.505(4) . ?
C9 C10 1.412(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
C17 Ru2 C18 92.71(13) . . ?
C17 Ru2 C16 87.15(11) . . ?
C18 Ru2 C16 82.84(11) . . ?
C17 Ru2 C6 151.96(11) . . ?
C18 Ru2 C6 91.65(11) . . ?
C16 Ru2 C6 120.88(10) . . ?
C17 Ru2 C5 149.43(11) . . ?
C18 Ru2 C5 117.81(11) . . ?
C16 Ru2 C5 97.73(9) . . ?
C6 Ru2 C5 36.04(9) . . ?
C17 Ru2 C7 115.03(11) . . ?
C18 Ru2 C7 96.39(11) . . ?
C16 Ru2 C7 157.80(10) . . ?
C6 Ru2 C7 36.93(9) . . ?
C5 Ru2 C7 62.89(9) . . ?
C17 Ru2 C12 91.60(11) . . ?
C18 Ru2 C12 126.52(11) . . ?
C16 Ru2 C12 150.63(10) . . ?
C6 Ru2 C12 63.93(10) . . ?
C5 Ru2 C12 69.56(9) . . ?
C7 Ru2 C12 36.00(10) . . ?
C17 Ru2 Ru3 101.76(10) . . ?
C18 Ru2 Ru3 164.10(9) . . ?
C16 Ru2 Ru3 104.22(7) . . ?
C6 Ru2 Ru3 72.48(7) . . ?
C5 Ru2 Ru3 47.74(7) . . ?
C7 Ru2 Ru3 71.63(7) . . ?
C12 Ru2 Ru3 47.40(7) . . ?
C17 Ru2 Ru1 95.34(9) . . ?
C18 Ru2 Ru1 125.51(8) . . ?
C16 Ru2 Ru1 44.07(7) . . ?
C6 Ru2 Ru1 104.52(7) . . ?
C5 Ru2 Ru1 69.18(6) . . ?
C7 Ru2 Ru1 127.26(7) . . ?
C12 Ru2 Ru1 107.04(7) . . ?
Ru3 Ru2 Ru1 60.147(11) . . ?
C21 Ru3 C20 95.71(12) . . ?
C21 Ru3 C19 93.25(12) . . ?
C20 Ru3 C19 94.20(12) . . ?
C21 Ru3 C12 84.15(12) . . ?
C20 Ru3 C12 92.96(12) . . ?
C19 Ru3 C12 172.60(11) . . ?
C21 Ru3 C5 101.82(11) . . ?
C20 Ru3 C5 158.94(11) . . ?
C19 Ru3 C5 96.34(10) . . ?
C12 Ru3 C5 77.47(10) . . ?
C21 Ru3 Ru2 133.70(9) . . ?
C20 Ru3 Ru2 105.86(9) . . ?
C19 Ru3 Ru2 124.50(8) . . ?
C12 Ru3 Ru2 54.83(7) . . ?
C5 Ru3 Ru2 53.30(7) . . ?
C21 Ru3 Ru1 156.57(9) . . ?
C20 Ru3 Ru1 96.25(9) . . ?
C19 Ru3 Ru1 65.84(8) . . ?
C12 Ru3 Ru1 115.21(7) . . ?
C5 Ru3 Ru1 71.79(7) . . ?
Ru2 Ru3 Ru1 60.989(19) . . ?
C14 Ru1 C15 88.62(12) . . ?
C14 Ru1 C16 105.97(12) . . ?
C15 Ru1 C16 90.95(12) . . ?
C14 Ru1 N1 92.60(10) . . ?
C15 Ru1 N1 176.58(10) . . ?
C16 Ru1 N1 91.79(10) . . ?
C14 Ru1 Ru3 145.61(9) . . ?
C15 Ru1 Ru3 90.47(9) . . ?
C16 Ru1 Ru3 108.42(8) . . ?
N1 Ru1 Ru3 86.72(6) . . ?
C14 Ru1 Ru2 155.51(9) . . ?
C15 Ru1 Ru2 90.67(9) . . ?
C16 Ru1 Ru2 49.56(8) . . ?
N1 Ru1 Ru2 89.55(6) . . ?
Ru3 Ru1 Ru2 58.86(2) . . ?
C3 N2 C4 117.1(2) . . ?
C1 N1 C4 117.7(2) . . ?
C1 N1 Ru1 127.84(17) . . ?
C4 N1 Ru1 114.42(16) . . ?
O2 C15 Ru1 178.8(3) . . ?
N1 C1 C2 120.4(2) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
O8 C21 Ru3 175.5(3) . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 Br1 120.5(2) . . ?
C3 C2 Br1 121.0(2) . . ?
N2 C3 C2 121.8(2) . . ?
N2 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
O5 C18 Ru2 177.6(3) . . ?
O3 C16 Ru1 141.2(2) . . ?
O3 C16 Ru2 132.3(2) . . ?
Ru1 C16 Ru2 86.37(10) . . ?
N2 C4 N1 124.5(2) . . ?
N2 C4 C5 120.2(2) . . ?
N1 C4 C5 115.3(2) . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 Ru3 117.01(18) . . ?
C4 C5 Ru3 124.19(18) . . ?
C6 C5 Ru2 70.90(14) . . ?
C4 C5 Ru2 120.99(17) . . ?
Ru3 C5 Ru2 78.96(8) . . ?
C5 C6 C7 114.8(2) . . ?
C5 C6 Ru2 73.06(15) . . ?
C7 C6 Ru2 74.53(14) . . ?
C5 C6 H6 122.6 . . ?
C7 C6 H6 122.6 . . ?
Ru2 C6 H6 122.6 . . ?
C8 C7 C12 121.8(3) . . ?
C8 C7 C6 124.2(3) . . ?
C12 C7 C6 114.0(2) . . ?
C8 C7 Ru2 128.65(19) . . ?
C12 C7 Ru2 72.07(15) . . ?
C6 C7 Ru2 68.54(14) . . ?
O1 C14 Ru1 175.7(3) . . ?
C11 C12 C7 117.0(3) . . ?
C11 C12 Ru3 126.2(2) . . ?
C7 C12 Ru3 115.67(19) . . ?
C11 C12 Ru2 128.81(19) . . ?
C7 C12 Ru2 71.93(15) . . ?
Ru3 C12 Ru2 77.77(9) . . ?
O7 C20 Ru3 176.5(3) . . ?
O6 C19 Ru3 169.0(3) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
O4 C17 Ru2 177.7(3) . . ?
C9 C8 C7 117.1(3) . . ?
C9 C8 C13 122.3(3) . . ?
C7 C8 C13 120.5(3) . . ?
C8 C9 C10 122.1(3) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.105

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9c
_database_code_depnum_ccdc_archive 'CCDC 1904589'
loop_
_audit_author_name
_audit_author_address
'Shasha Li'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24.50 H17 Br Cl2 N2 O8 Ru3'
_chemical_formula_weight         921.42

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6301(14)
_cell_length_b                   10.238(2)
_cell_length_c                   19.359(4)
_cell_angle_alpha                79.718(6)
_cell_angle_beta                 86.238(6)
_cell_angle_gamma                86.842(6)
_cell_volume                     1483.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    12590
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_F_000             886
_exptl_transmission_factor_min   0.6397
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.083
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17384
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5810
_reflns_number_gt                5378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+2.0703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5810
_refine_ls_number_parameters     393
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.03340(3) 0.34834(2) 0.71164(2) 0.02039(6) Uani 1 1 d . . . . .
Ru3 Ru 0.17067(3) -0.10877(2) 0.79384(2) 0.01520(6) Uani 1 1 d . . . . .
Br1 Br 0.29459(4) 0.02254(3) 1.07491(2) 0.02695(8) Uani 1 1 d . . . . .
Ru2 Ru 0.23569(3) 0.12220(2) 0.69760(2) 0.01518(6) Uani 1 1 d . . . . .
C18 C 0.4388(4) 0.1011(3) 0.74794(14) 0.0205(6) Uani 1 1 d . . . . .
O4 O 0.5639(3) 0.0950(2) 0.77843(11) 0.0312(5) Uani 1 1 d . . . . .
N1 N 0.1678(3) 0.0112(2) 0.87398(11) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.0894(3) 0.2304(2) 0.89428(12) 0.0210(5) Uani 1 1 d . . . . .
O8 O 0.2055(3) -0.2269(2) 0.66015(12) 0.0376(6) Uani 1 1 d . . . . .
O7 O 0.5118(3) -0.2690(2) 0.83941(13) 0.0386(6) Uani 1 1 d . . . . .
C5 C 0.0424(3) 0.1665(3) 0.78127(14) 0.0177(5) Uani 1 1 d . . . . .
C1 C 0.1024(3) 0.1380(3) 0.85273(13) 0.0154(5) Uani 1 1 d . . . . .
C7 C -0.0633(3) 0.0780(3) 0.68434(14) 0.0187(5) Uani 1 1 d . . . . .
C6 C 0.0014(3) 0.0492(3) 0.75510(13) 0.0165(5) Uani 1 1 d . . . . .
C8 C -0.1449(4) -0.0147(3) 0.65008(15) 0.0236(6) Uani 1 1 d . . . . .
C21 C 0.1889(4) -0.1797(3) 0.70939(16) 0.0246(6) Uani 1 1 d . . . . .
C20 C 0.3873(4) -0.2107(3) 0.82293(15) 0.0230(6) Uani 1 1 d . . . . .
O1 O 0.2156(4) 0.5074(2) 0.80619(13) 0.0431(6) Uani 1 1 d . . . . .
O5 O 0.4150(3) 0.0605(3) 0.56177(13) 0.0509(7) Uani 1 1 d . . . . .
C2 C 0.2244(3) -0.0222(3) 0.93926(13) 0.0181(5) Uani 1 1 d . . . . .
H2 H 0.2712 -0.1096 0.9550 0.022 Uiso 1 1 calc R U . . .
O3 O 0.0579(4) 0.5728(3) 0.58364(13) 0.0533(8) Uani 1 1 d . . . . .
C11 C -0.0518(4) 0.2367(3) 0.57478(15) 0.0281(6) Uani 1 1 d . . . . .
H11 H -0.0203 0.3202 0.5482 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1460(4) 0.1963(3) 0.95907(14) 0.0226(6) Uani 1 1 d . . . . .
H4 H 0.1388 0.2604 0.9892 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3554(4) 0.0860(3) 0.61326(16) 0.0279(6) Uani 1 1 d . . . . .
C12 C -0.0286(4) 0.2097(3) 0.64838(15) 0.0217(6) Uani 1 1 d . . . . .
C16 C 0.0509(5) 0.4910(3) 0.63164(17) 0.0324(7) Uani 1 1 d . . . . .
C10 C -0.1189(4) 0.1446(3) 0.54163(16) 0.0319(7) Uani 1 1 d . . . . .
H10 H -0.1309 0.1644 0.4923 0.038 Uiso 1 1 calc R U . . .
O2 O -0.3465(4) 0.4134(3) 0.7544(2) 0.0708(10) Uani 1 1 d . . . . .
C13 C -0.2195(4) -0.1413(3) 0.69082(18) 0.0318(7) Uani 1 1 d . . . . .
H13A H -0.3344 -0.1536 0.6737 0.048 Uiso 1 1 calc R U . . .
H13B H -0.2330 -0.1354 0.7409 0.048 Uiso 1 1 calc R U . . .
H13C H -0.1394 -0.2169 0.6843 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1439(4) 0.4486(3) 0.77354(16) 0.0292(7) Uani 1 1 d . . . . .
C9 C -0.1700(4) 0.0214(3) 0.57962(17) 0.0309(7) Uani 1 1 d . . . . .
H9 H -0.2232 -0.0385 0.5559 0.037 Uiso 1 1 calc R U . . .
C15 C -0.2047(5) 0.3905(3) 0.73822(19) 0.0382(8) Uani 1 1 d . . . . .
O6 O -0.0825(3) -0.3140(2) 0.86812(13) 0.0363(5) Uani 1 1 d . . . . .
C3 C 0.2149(3) 0.0700(3) 0.98349(14) 0.0195(5) Uani 1 1 d . . . . .
C19 C 0.0143(4) -0.2366(3) 0.84349(15) 0.0231(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5337(2) 0.31737(15) 0.93469(11) 0.0942(5) Uani 1 1 d . . . . .
C22 C 0.7050(6) 0.4240(5) 0.9295(2) 0.0563(11) Uani 1 1 d . . . . .
H22A H 0.6636 0.5151 0.9090 0.068 Uiso 1 1 calc R U . . .
H22B H 0.8018 0.3961 0.8980 0.068 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78417(19) 0.42456(14) 1.01245(7) 0.0730(3) Uani 1 1 d . . . . .
C23 C 0.609(3) 0.6612(13) 0.5795(10) 0.121(5) Uani 0.5 1 d D U P A 1
H23A H 0.6366 0.6501 0.6280 0.181 Uiso 0.5 1 d R U P A 1
H23B H 0.7082 0.6963 0.5502 0.181 Uiso 0.5 1 d R U P A 1
H23C H 0.5091 0.7215 0.5714 0.181 Uiso 0.5 1 d R U P A 1
C24 C 0.568(2) 0.5278(12) 0.5634(8) 0.111(4) Uani 0.5 1 d D U P A 1
H24A H 0.4713 0.4924 0.5937 0.133 Uiso 0.5 1 d R U P A 1
H24B H 0.6683 0.4674 0.5727 0.133 Uiso 0.5 1 d R U P A 1
C25 C 0.524(3) 0.5380(11) 0.4880(8) 0.105(4) Uani 0.5 1 d D U P A 1
H25A H 0.6252 0.5625 0.4575 0.126 Uiso 0.5 1 d R U P A 1
H25B H 0.4322 0.6054 0.4768 0.126 Uiso 0.5 1 d R U P A 1
C26 C 0.465(2) 0.4053(12) 0.4754(8) 0.110(4) Uani 0.5 1 d D U P A 1
H26A H 0.3622 0.3830 0.5057 0.132 Uiso 0.5 1 d R U P A 1
H26B H 0.5552 0.3384 0.4890 0.132 Uiso 0.5 1 d R U P A 1
C27 C 0.429(3) 0.4065(18) 0.3998(8) 0.124(5) Uani 0.5 1 d D U P A 1
H27A H 0.3917 0.3196 0.3970 0.186 Uiso 0.5 1 d R U P A 1
H27B H 0.3359 0.4712 0.3859 0.186 Uiso 0.5 1 d R U P A 1
H27C H 0.5313 0.4260 0.3691 0.186 Uiso 0.5 1 d R U P A 1
H1 H 0.249(5) 0.293(4) 0.682(2) 0.043(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C15 1.903(4) . ?
Ru1 C16 1.933(3) . ?
Ru1 C14 1.967(3) . ?
Ru1 C5 2.096(3) . ?
Ru1 C12 2.124(3) . ?
Ru1 Ru2 2.7554(5) . ?
Ru1 H1 1.80(4) . ?
Ru3 C21 1.898(3) . ?
Ru3 C19 1.906(3) . ?
Ru3 C20 1.965(3) . ?
Ru3 C6 2.076(3) . ?
Ru3 N1 2.142(2) . ?
Ru3 Ru2 2.7828(5) . ?
Br1 C3 1.881(3) . ?
Ru2 C18 1.867(3) . ?
Ru2 C17 1.903(3) . ?
Ru2 C6 2.141(3) . ?
Ru2 C5 2.209(3) . ?
Ru2 C12 2.351(3) . ?
Ru2 C7 2.389(3) . ?
Ru2 H1 1.73(4) . ?
C18 O4 1.148(3) . ?
N1 C2 1.342(3) . ?
N1 C1 1.367(3) . ?
N2 C4 1.334(4) . ?
N2 C1 1.343(3) . ?
O8 C21 1.140(4) . ?
O7 C20 1.127(4) . ?
C5 C6 1.440(4) . ?
C5 C1 1.460(4) . ?
C7 C12 1.432(4) . ?
C7 C8 1.440(4) . ?
C7 C6 1.461(4) . ?
C8 C9 1.371(4) . ?
C8 C13 1.511(4) . ?
O1 C14 1.131(4) . ?
O5 C17 1.136(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
O3 C16 1.135(4) . ?
C11 C10 1.369(5) . ?
C11 C12 1.423(4) . ?
C11 H11 0.9500 . ?
C4 C3 1.383(4) . ?
C4 H4 0.9500 . ?
C10 C9 1.404(5) . ?
C10 H10 0.9500 . ?
O2 C15 1.130(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9 0.9500 . ?
O6 C19 1.133(4) . ?
Cl2 C22 1.735(5) . ?
C22 Cl1 1.754(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 0.80(2) 2_666 ?
C23 C24 1.507(9) . ?
C23 C26 1.515(19) 2_666 ?
C23 H23A 0.9601 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 0.959(18) 2_666 ?
C24 C27 1.065(18) 2_666 ?
C24 C25 1.505(9) . ?
C24 C25 1.524(19) 2_666 ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C25 C25 0.91(3) 2_666 ?
C25 C26 1.003(17) 2_666 ?
C25 C26 1.519(9) . ?
C25 C24 1.524(19) 2_666 ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C26 C24 0.959(18) 2_666 ?
C26 C25 1.003(17) 2_666 ?
C26 C27 1.504(9) . ?
C26 C23 1.515(19) 2_666 ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C27 C23 0.80(2) 2_666 ?
C27 C24 1.065(18) 2_666 ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9601 . ?

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
C15 Ru1 C16 95.43(15) . . ?
C15 Ru1 C14 97.39(15) . . ?
C16 Ru1 C14 93.24(13) . . ?
C15 Ru1 C5 93.91(13) . . ?
C16 Ru1 C5 166.30(12) . . ?
C14 Ru1 C5 95.47(11) . . ?
C15 Ru1 C12 94.93(14) . . ?
C16 Ru1 C12 92.49(12) . . ?
C14 Ru1 C12 165.85(12) . . ?
C5 Ru1 C12 76.73(11) . . ?
C15 Ru1 Ru2 136.82(11) . . ?
C16 Ru1 Ru2 114.84(10) . . ?
C14 Ru1 Ru2 110.09(9) . . ?
C5 Ru1 Ru2 52.03(7) . . ?
C12 Ru1 Ru2 55.80(7) . . ?
C15 Ru1 H1 173.4(13) . . ?
C16 Ru1 H1 86.1(12) . . ?
C14 Ru1 H1 88.9(12) . . ?
C5 Ru1 H1 83.6(12) . . ?
C12 Ru1 H1 78.6(12) . . ?
Ru2 Ru1 H1 37.8(12) . . ?
C21 Ru3 C19 95.65(13) . . ?
C21 Ru3 C20 89.20(12) . . ?
C19 Ru3 C20 95.62(12) . . ?
C21 Ru3 C6 94.47(11) . . ?
C19 Ru3 C6 102.84(11) . . ?
C20 Ru3 C6 160.70(11) . . ?
C21 Ru3 N1 167.15(11) . . ?
C19 Ru3 N1 96.24(10) . . ?
C20 Ru3 N1 94.48(10) . . ?
C6 Ru3 N1 78.13(9) . . ?
C21 Ru3 Ru2 80.44(9) . . ?
C19 Ru3 Ru2 151.26(8) . . ?
C20 Ru3 Ru2 112.68(8) . . ?
C6 Ru3 Ru2 49.71(7) . . ?
N1 Ru3 Ru2 86.79(6) . . ?
C18 Ru2 C17 93.99(12) . . ?
C18 Ru2 C6 115.83(11) . . ?
C17 Ru2 C6 132.90(12) . . ?
C18 Ru2 C5 99.24(11) . . ?
C17 Ru2 C5 166.75(11) . . ?
C6 Ru2 C5 38.64(10) . . ?
C18 Ru2 C12 162.32(11) . . ?
C17 Ru2 C12 97.33(11) . . ?
C6 Ru2 C12 64.83(10) . . ?
C5 Ru2 C12 70.03(10) . . ?
C18 Ru2 C7 152.08(11) . . ?
C17 Ru2 C7 103.95(11) . . ?
C6 Ru2 C7 37.13(9) . . ?
C5 Ru2 C7 63.50(9) . . ?
C12 Ru2 C7 35.16(10) . . ?
C18 Ru2 Ru1 113.98(9) . . ?
C17 Ru2 Ru1 125.90(10) . . ?
C6 Ru2 Ru1 75.81(7) . . ?
C5 Ru2 Ru1 48.41(7) . . ?
C12 Ru2 Ru1 48.36(7) . . ?
C7 Ru2 Ru1 72.23(7) . . ?
C18 Ru2 Ru3 78.49(8) . . ?
C17 Ru2 Ru3 112.17(10) . . ?
C6 Ru2 Ru3 47.72(7) . . ?
C5 Ru2 Ru3 70.11(7) . . ?
C12 Ru2 Ru3 109.37(7) . . ?
C7 Ru2 Ru3 75.01(7) . . ?
Ru1 Ru2 Ru3 118.065(15) . . ?
C18 Ru2 H1 91.2(13) . . ?
C17 Ru2 H1 98.8(13) . . ?
C6 Ru2 H1 115.0(13) . . ?
C5 Ru2 H1 81.8(13) . . ?
C12 Ru2 H1 73.7(13) . . ?
C7 Ru2 H1 106.6(13) . . ?
Ru1 Ru2 H1 39.6(13) . . ?
Ru3 Ru2 H1 147.8(13) . . ?
O4 C18 Ru2 176.5(3) . . ?
C2 N1 C1 118.4(2) . . ?
C2 N1 Ru3 128.39(18) . . ?
C1 N1 Ru3 113.15(16) . . ?
C4 N2 C1 117.8(2) . . ?
C6 C5 C1 113.3(2) . . ?
C6 C5 Ru1 117.80(18) . . ?
C1 C5 Ru1 128.55(19) . . ?
C6 C5 Ru2 68.12(14) . . ?
C1 C5 Ru2 115.93(17) . . ?
Ru1 C5 Ru2 79.56(9) . . ?
N2 C1 N1 123.3(2) . . ?
N2 C1 C5 121.5(2) . . ?
N1 C1 C5 115.2(2) . . ?
C12 C7 C8 121.2(2) . . ?
C12 C7 C6 113.1(2) . . ?
C8 C7 C6 125.6(2) . . ?
C12 C7 Ru2 70.97(15) . . ?
C8 C7 Ru2 133.38(19) . . ?
C6 C7 Ru2 62.18(13) . . ?
C5 C6 C7 113.3(2) . . ?
C5 C6 Ru3 110.08(18) . . ?
C7 C6 Ru3 125.97(19) . . ?
C5 C6 Ru2 73.24(15) . . ?
C7 C6 Ru2 80.68(15) . . ?
Ru3 C6 Ru2 82.57(9) . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 C13 120.0(3) . . ?
C7 C8 C13 121.9(3) . . ?
O8 C21 Ru3 176.7(3) . . ?
O7 C20 Ru3 179.8(3) . . ?
N1 C2 C3 120.2(2) . . ?
N1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
N2 C4 C3 121.7(3) . . ?
N2 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
O5 C17 Ru2 174.6(3) . . ?
C11 C12 C7 116.7(3) . . ?
C11 C12 Ru1 126.6(2) . . ?
C7 C12 Ru1 116.55(19) . . ?
C11 C12 Ru2 123.6(2) . . ?
C7 C12 Ru2 73.87(15) . . ?
Ru1 C12 Ru2 75.84(9) . . ?
O3 C16 Ru1 177.9(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 Ru1 175.9(3) . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
O2 C15 Ru1 178.9(4) . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 Br1 120.0(2) . . ?
C4 C3 Br1 121.4(2) . . ?
O6 C19 Ru3 174.7(3) . . ?
Cl2 C22 Cl1 111.6(2) . . ?
Cl2 C22 H22A 109.3 . . ?
Cl1 C22 H22A 109.3 . . ?
Cl2 C22 H22B 109.3 . . ?
Cl1 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C27 C23 C24 42.4(15) 2_666 . ?
C27 C23 C26 74.0(13) 2_666 2_666 ?
C24 C23 C26 37.0(7) . 2_666 ?
C27 C23 H23A 70.8 2_666 . ?
C24 C23 H23A 108.6 . . ?
C26 C23 H23A 144.5 2_666 . ?
C27 C23 H23B 142.2 2_666 . ?
C24 C23 H23B 110.1 . . ?
C26 C23 H23B 95.5 2_666 . ?
H23A C23 H23B 109.5 . . ?
C27 C23 H23C 105.4 2_666 . ?
C24 C23 H23C 109.6 . . ?
C26 C23 H23C 84.0 2_666 . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C27 95.9(13) 2_666 2_666 ?
C26 C24 C25 41.0(10) 2_666 . ?
C27 C24 C25 136.8(14) 2_666 . ?
C26 C24 C23 71.9(12) 2_666 . ?
C27 C24 C23 30.2(14) 2_666 . ?
C25 C24 C23 111.4(10) . . ?
C26 C24 C25 71.3(12) 2_666 2_666 ?
C27 C24 C25 153(2) 2_666 2_666 ?
C25 C24 C25 35.0(11) . 2_666 ?
C23 C24 C25 142.8(13) . 2_666 ?
C26 C24 H24A 114.1 2_666 . ?
C27 C24 H24A 83.3 2_666 . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24A 80.6 2_666 . ?
C26 C24 H24B 134.9 2_666 . ?
C27 C24 H24B 105.0 2_666 . ?
C25 C24 H24B 109.6 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 100.7 2_666 . ?
H24A C24 H24B 107.8 . . ?
C25 C25 C26 105(3) 2_666 2_666 ?
C25 C25 C24 73.6(15) 2_666 . ?
C26 C25 C24 38.8(10) 2_666 . ?
C25 C25 C26 39.7(12) 2_666 . ?
C26 C25 C26 144.6(16) 2_666 . ?
C24 C25 C26 110.2(10) . . ?
C25 C25 C24 71.4(12) 2_666 2_666 ?
C26 C25 C24 157(2) 2_666 2_666 ?
C24 C25 C24 145.0(11) . 2_666 ?
C26 C25 C24 36.8(7) . 2_666 ?
C25 C25 H25A 137.5 2_666 . ?
C26 C25 H25A 100.5 2_666 . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 96.3 2_666 . ?
C25 C25 H25B 110.1 2_666 . ?
C26 C25 H25B 78.3 2_666 . ?
C24 C25 H25B 110.2 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 82.2 2_666 . ?
H25A C25 H25B 108.1 . . ?
C24 C26 C25 100.2(15) 2_666 2_666 ?
C24 C26 C27 44.8(10) 2_666 . ?
C25 C26 C27 144.9(16) 2_666 . ?
C24 C26 C23 71.1(11) 2_666 2_666 ?
C25 C26 C23 162(2) 2_666 2_666 ?
C27 C26 C23 30.5(10) . 2_666 ?
C24 C26 C25 71.9(12) 2_666 . ?
C25 C26 C25 35.5(16) 2_666 . ?
C27 C26 C25 112.9(11) . . ?
C23 C26 C25 142.5(13) 2_666 . ?
C24 C26 H26A 108.5 2_666 . ?
C25 C26 H26A 78.9 2_666 . ?
C27 C26 H26A 110.9 . . ?
C23 C26 H26A 89.3 2_666 . ?
C25 C26 H26A 107.8 . . ?
C24 C26 H26B 141.6 2_666 . ?
C25 C26 H26B 99.3 2_666 . ?
C27 C26 H26B 108.8 . . ?
C23 C26 H26B 96.7 2_666 . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.5 . . ?
C23 C27 C24 107(3) 2_666 2_666 ?
C23 C27 C26 75.5(17) 2_666 . ?
C24 C27 C26 39.4(9) 2_666 . ?
C23 C27 H27A 33.2 2_666 . ?
C24 C27 H27A 140.4 2_666 . ?
C26 C27 H27A 106.9 . . ?
C23 C27 H27B 111.3 2_666 . ?
C24 C27 H27B 76.9 2_666 . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 132.6 2_666 . ?
C24 C27 H27C 104.4 2_666 . ?
C26 C27 H27C 111.8 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.096

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8a
_database_code_depnum_ccdc_archive 'CCDC 1904598'
loop_
_audit_author_name
_audit_author_address
'Shasha Li'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H11 Br Cl2 N2 O9 Ru3'
_chemical_formula_weight         901.35

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0005(16)
_cell_length_b                   11.922(2)
_cell_length_c                   14.299(3)
_cell_angle_alpha                91.869(7)
_cell_angle_beta                 94.132(7)
_cell_angle_gamma                106.036(7)
_cell_volume                     1305.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6687
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   0.6242
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.504
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15372
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5137
_reflns_number_gt                4306
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+1.1581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5137
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1 Br 1.04365(7) 0.70431(5) 1.25625(3) 0.03206(13) Uani 1 1 d . . . . .
Ru1 Ru 0.75181(4) 0.86424(3) 0.79089(2) 0.01135(8) Uani 1 1 d . . . . .
Ru2 Ru 0.55569(4) 0.63238(3) 0.79373(2) 0.01200(8) Uani 1 1 d . . . . .
Ru3 Ru 0.55920(4) 0.79250(3) 0.94636(2) 0.01250(8) Uani 1 1 d . . . . .
Cl1 Cl 0.1533(2) 0.67748(12) 0.48889(9) 0.0439(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1568(3) 0.91897(15) 0.47402(12) 0.0806(7) Uani 1 1 d . . . . .
N1 N 0.7920(4) 0.7542(3) 1.0085(2) 0.0133(7) Uani 1 1 d . . . . .
N2 N 1.0160(4) 0.6679(3) 0.9687(2) 0.0167(7) Uani 1 1 d . . . . .
O1 O 0.6004(5) 0.6907(3) 0.4169(2) 0.0261(7) Uani 1 1 d . . . . .
O2 O 0.4480(5) 0.8571(3) 1.1328(2) 0.0306(8) Uani 1 1 d . . . . .
O3 O 0.2538(4) 0.8607(3) 0.8524(2) 0.0295(8) Uani 1 1 d . . . . .
O4 O 0.3433(4) 0.5475(2) 0.9629(2) 0.0208(7) Uani 1 1 d . . . . .
O5 O 0.8520(4) 1.0452(2) 0.9595(2) 0.0216(7) Uani 1 1 d . . . . .
O6 O 1.0916(4) 1.0009(3) 0.7167(2) 0.0350(8) Uani 1 1 d . . . . .
O7 O 0.5012(4) 0.9825(3) 0.6875(2) 0.0285(8) Uani 1 1 d . . . . .
O8 O 0.1953(5) 0.6232(4) 0.7056(2) 0.0417(10) Uani 1 1 d . . . . .
O9 O 0.4778(5) 0.3707(3) 0.8051(2) 0.0344(9) Uani 1 1 d . . . . .
C1 C 0.8856(5) 0.7146(3) 0.9457(3) 0.0126(8) Uani 1 1 d . . . . .
C2 C 0.8414(6) 0.7515(3) 1.1001(3) 0.0178(9) Uani 1 1 d . . . . .
H2 H 0.7833 0.7804 1.1451 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9760(6) 0.7067(4) 1.1281(3) 0.0173(9) Uani 1 1 d . . . . .
C4 C 1.0605(6) 0.6625(4) 1.0597(3) 0.0187(9) Uani 1 1 d . . . . .
H4 H 1.1489 0.6290 1.0779 0.022 Uiso 1 1 calc R U . . .
C5 C 0.8324(5) 0.7250(3) 0.8474(3) 0.0123(8) Uani 1 1 d . . . . .
C6 C 0.8346(5) 0.6344(3) 0.7833(3) 0.0136(8) Uani 1 1 d . . . . .
H6 H 0.8788 0.5687 0.8017 0.016 Uiso 1 1 calc R U . . .
C7 C 0.7671(5) 0.6436(3) 0.6891(3) 0.0138(8) Uani 1 1 d . . . . .
C8 C 0.7582(5) 0.5598(3) 0.6136(3) 0.0174(9) Uani 1 1 d . . . . .
H8 H 0.7906 0.4920 0.6249 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7024(6) 0.5797(4) 0.5259(3) 0.0214(9) Uani 1 1 d . . . . .
H9 H 0.6991 0.5261 0.4765 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6489(5) 0.6818(4) 0.5085(3) 0.0172(9) Uani 1 1 d . . . . .
C11 C 0.6480(5) 0.7617(4) 0.5799(3) 0.0167(9) Uani 1 1 d . . . . .
H11 H 0.6085 0.8264 0.5671 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7073(5) 0.7455(3) 0.6737(3) 0.0140(8) Uani 1 1 d . . . . .
C13 C 0.5738(7) 0.7995(4) 0.3896(3) 0.0303(12) Uani 1 1 d . . . . .
H13A H 0.4765 0.8126 0.4193 0.045 Uiso 1 1 calc R U . . .
H13B H 0.5503 0.7968 0.3226 0.045 Uiso 1 1 calc R U . . .
H13C H 0.6767 0.8619 0.4085 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4943(6) 0.8320(4) 1.0633(3) 0.0179(9) Uani 1 1 d . . . . .
C15 C 0.3686(6) 0.8337(4) 0.8888(3) 0.0175(9) Uani 1 1 d . . . . .
C16 C 0.4396(5) 0.6232(3) 0.9270(3) 0.0145(8) Uani 1 1 d . . . . .
C17 C 0.8026(5) 0.9696(4) 0.9043(3) 0.0162(9) Uani 1 1 d . . . . .
C18 C 0.9645(6) 0.9509(4) 0.7438(3) 0.0188(9) Uani 1 1 d . . . . .
C19 C 0.5978(6) 0.9443(4) 0.7284(3) 0.0179(9) Uani 1 1 d . . . . .
C20 C 0.3298(6) 0.6275(4) 0.7392(3) 0.0235(10) Uani 1 1 d . . . . .
C21 C 0.5033(6) 0.4681(4) 0.7984(3) 0.0201(9) Uani 1 1 d . . . . .
C22 C 0.1294(8) 0.8037(5) 0.5478(4) 0.0423(14) Uani 1 1 d . . . . .
H22A H 0.0143 0.7867 0.5706 0.051 Uiso 1 1 calc R U . . .
H22B H 0.2151 0.8259 0.6016 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br1 C3 1.876(4) . ?
Ru1 C18 1.912(4) . ?
Ru1 C19 1.943(4) . ?
Ru1 C17 1.965(4) . ?
Ru1 C12 2.103(4) . ?
Ru1 C5 2.104(4) . ?
Ru1 Ru2 2.7794(6) . ?
Ru1 Ru3 2.8174(6) . ?
Ru2 C21 1.891(4) . ?
Ru2 C20 1.901(5) . ?
Ru2 C16 2.173(4) . ?
Ru2 C6 2.240(4) . ?
Ru2 C5 2.249(4) . ?
Ru2 C7 2.317(4) . ?
Ru2 C12 2.405(4) . ?
Ru2 Ru3 2.8455(6) . ?
Ru3 C14 1.870(4) . ?
Ru3 C15 1.872(4) . ?
Ru3 C16 1.981(4) . ?
Ru3 N1 2.174(3) . ?
Ru3 C17 2.568(4) . ?
Cl1 C22 1.763(5) . ?
Cl2 C22 1.735(6) . ?
N1 C2 1.344(5) . ?
N1 C1 1.362(5) . ?
N2 C4 1.332(5) . ?
N2 C1 1.338(5) . ?
O1 C10 1.355(5) . ?
O1 C13 1.433(5) . ?
O2 C14 1.144(5) . ?
O3 C15 1.150(5) . ?
O4 C16 1.172(5) . ?
O5 C17 1.142(5) . ?
O6 C18 1.130(5) . ?
O7 C19 1.137(5) . ?
O8 C20 1.134(6) . ?
O9 C21 1.131(5) . ?
C1 C5 1.459(5) . ?
C2 C3 1.368(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(5) . ?
C6 C7 1.434(5) . ?
C6 H6 0.9800 . ?
C7 C8 1.430(6) . ?
C7 C12 1.441(5) . ?
C8 C9 1.352(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.422(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(6) . ?
C11 C12 1.426(6) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
C18 Ru1 C19 97.80(17) . . ?
C18 Ru1 C17 90.21(17) . . ?
C19 Ru1 C17 94.13(17) . . ?
C18 Ru1 C12 89.44(17) . . ?
C19 Ru1 C12 89.47(16) . . ?
C17 Ru1 C12 176.39(16) . . ?
C18 Ru1 C5 99.98(16) . . ?
C19 Ru1 C5 158.21(16) . . ?
C17 Ru1 C5 98.28(16) . . ?
C12 Ru1 C5 78.25(15) . . ?
C18 Ru1 Ru2 138.02(12) . . ?
C19 Ru1 Ru2 105.55(12) . . ?
C17 Ru1 Ru2 121.61(12) . . ?
C12 Ru1 Ru2 57.02(11) . . ?
C5 Ru1 Ru2 52.66(11) . . ?
C18 Ru1 Ru3 148.67(13) . . ?
C19 Ru1 Ru3 98.26(12) . . ?
C17 Ru1 Ru3 61.95(12) . . ?
C12 Ru1 Ru3 117.40(11) . . ?
C5 Ru1 Ru3 72.37(10) . . ?
Ru2 Ru1 Ru3 61.114(13) . . ?
C21 Ru2 C20 93.67(19) . . ?
C21 Ru2 C16 84.42(16) . . ?
C20 Ru2 C16 85.48(17) . . ?
C21 Ru2 C6 87.40(17) . . ?
C20 Ru2 C6 152.08(17) . . ?
C16 Ru2 C6 122.34(14) . . ?
C21 Ru2 C5 112.90(17) . . ?
C20 Ru2 C5 153.39(17) . . ?
C16 Ru2 C5 98.05(15) . . ?
C6 Ru2 C5 36.27(14) . . ?
C21 Ru2 C7 93.78(16) . . ?
C20 Ru2 C7 115.59(16) . . ?
C16 Ru2 C7 158.93(15) . . ?
C6 Ru2 C7 36.62(14) . . ?
C5 Ru2 C7 63.28(14) . . ?
C21 Ru2 C12 125.21(16) . . ?
C20 Ru2 C12 94.54(16) . . ?
C16 Ru2 C12 150.22(14) . . ?
C6 Ru2 C12 62.93(14) . . ?
C5 Ru2 C12 69.46(14) . . ?
C7 Ru2 C12 35.48(13) . . ?
C21 Ru2 Ru1 159.52(14) . . ?
C20 Ru2 Ru1 105.42(14) . . ?
C16 Ru2 Ru1 104.10(11) . . ?
C6 Ru2 Ru1 72.27(10) . . ?
C5 Ru2 Ru1 48.07(9) . . ?
C7 Ru2 Ru1 71.51(10) . . ?
C12 Ru2 Ru1 47.18(9) . . ?
C21 Ru2 Ru3 126.07(12) . . ?
C20 Ru2 Ru3 96.06(14) . . ?
C16 Ru2 Ru3 44.00(11) . . ?
C6 Ru2 Ru3 105.80(10) . . ?
C5 Ru2 Ru3 69.98(10) . . ?
C7 Ru2 Ru3 127.73(10) . . ?
C12 Ru2 Ru3 106.69(9) . . ?
Ru1 Ru2 Ru3 60.102(15) . . ?
C14 Ru3 C15 89.11(18) . . ?
C14 Ru3 C16 103.45(17) . . ?
C15 Ru3 C16 92.50(17) . . ?
C14 Ru3 N1 92.58(16) . . ?
C15 Ru3 N1 176.15(15) . . ?
C16 Ru3 N1 90.47(14) . . ?
C14 Ru3 C17 106.16(16) . . ?
C15 Ru3 C17 98.34(15) . . ?
C16 Ru3 C17 148.53(15) . . ?
N1 Ru3 C17 77.87(12) . . ?
C14 Ru3 Ru1 148.13(13) . . ?
C15 Ru3 Ru1 90.47(12) . . ?
C16 Ru3 Ru1 108.41(12) . . ?
N1 Ru3 Ru1 86.27(8) . . ?
C17 Ru3 Ru1 42.49(10) . . ?
C14 Ru3 Ru2 153.08(13) . . ?
C15 Ru3 Ru2 91.68(13) . . ?
C16 Ru3 Ru2 49.64(12) . . ?
N1 Ru3 Ru2 88.37(9) . . ?
C17 Ru3 Ru2 100.34(10) . . ?
Ru1 Ru3 Ru2 58.784(15) . . ?
C2 N1 C1 117.1(4) . . ?
C2 N1 Ru3 128.1(3) . . ?
C1 N1 Ru3 114.4(2) . . ?
C4 N2 C1 117.6(4) . . ?
C10 O1 C13 117.7(3) . . ?
N2 C1 N1 124.7(4) . . ?
N2 C1 C5 120.4(3) . . ?
N1 C1 C5 114.9(3) . . ?
N1 C2 C3 120.9(4) . . ?
N1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 Br1 120.3(3) . . ?
C4 C3 Br1 120.9(3) . . ?
N2 C4 C3 120.8(4) . . ?
N2 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C1 117.7(3) . . ?
C6 C5 Ru1 115.9(3) . . ?
C1 C5 Ru1 126.4(3) . . ?
C6 C5 Ru2 71.5(2) . . ?
C1 C5 Ru2 117.9(3) . . ?
Ru1 C5 Ru2 79.27(13) . . ?
C5 C6 C7 115.6(4) . . ?
C5 C6 Ru2 72.2(2) . . ?
C7 C6 Ru2 74.6(2) . . ?
C5 C6 H6 122.2 . . ?
C7 C6 H6 122.2 . . ?
Ru2 C6 H6 122.2 . . ?
C8 C7 C6 124.0(4) . . ?
C8 C7 C12 120.6(4) . . ?
C6 C7 C12 115.3(3) . . ?
C8 C7 Ru2 125.2(3) . . ?
C6 C7 Ru2 68.8(2) . . ?
C12 C7 Ru2 75.6(2) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
O1 C10 C11 124.9(4) . . ?
O1 C10 C9 113.5(4) . . ?
C11 C10 C9 121.5(4) . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 117.3(4) . . ?
C11 C12 Ru1 127.7(3) . . ?
C7 C12 Ru1 114.4(3) . . ?
C11 C12 Ru2 130.5(3) . . ?
C7 C12 Ru2 68.9(2) . . ?
Ru1 C12 Ru2 75.80(12) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 Ru3 176.9(4) . . ?
O3 C15 Ru3 178.6(4) . . ?
O4 C16 Ru3 140.6(3) . . ?
O4 C16 Ru2 132.9(3) . . ?
Ru3 C16 Ru2 86.36(15) . . ?
O5 C17 Ru1 166.9(3) . . ?
O5 C17 Ru3 117.4(3) . . ?
Ru1 C17 Ru3 75.55(13) . . ?
O6 C18 Ru1 178.8(4) . . ?
O7 C19 Ru1 174.2(4) . . ?
O8 C20 Ru2 178.8(5) . . ?
O9 C21 Ru2 176.5(4) . . ?
Cl2 C22 Cl1 111.2(3) . . ?
Cl2 C22 H22A 109.4 . . ?
Cl1 C22 H22A 109.4 . . ?
Cl2 C22 H22B 109.4 . . ?
Cl1 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.127

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1904595'
loop_
_audit_author_name
_audit_author_address
'Shasha Li'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H11 N O8 Ru3'
_chemical_formula_weight         720.53

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1534(15)
_cell_length_b                   9.9791(19)
_cell_length_c                   14.213(3)
_cell_angle_alpha                91.735(5)
_cell_angle_beta                 94.157(5)
_cell_angle_gamma                102.600(5)
_cell_volume                     1124.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    36025
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      26.38

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   0.6061
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.038
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40777
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.478
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             4338
_reflns_number_gt                4287
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+0.9006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4338
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0163
_refine_ls_wR_factor_ref         0.0413
_refine_ls_wR_factor_gt          0.0411
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ru2 Ru 0.74765(2) 0.74896(2) 0.66599(2) 0.01331(5) Uani 1 1 d . . . . .
Ru1 Ru 0.63142(2) 1.00086(2) 0.66149(2) 0.01329(5) Uani 1 1 d . . . . .
Ru3 Ru 0.66731(2) 0.86018(2) 0.83407(2) 0.01188(5) Uani 1 1 d . . . . .
N1 N 0.89428(19) 1.10373(15) 0.68549(11) 0.0154(3) Uani 1 1 d . . . . .
O2 O 0.56629(19) 1.13716(14) 0.83700(10) 0.0239(3) Uani 1 1 d . . . . .
O3 O 0.26921(18) 0.84654(16) 0.61806(11) 0.0300(3) Uani 1 1 d . . . . .
O8 O 0.68556(19) 0.99039(17) 1.03071(10) 0.0290(3) Uani 1 1 d . . . . .
O7 O 0.29662(19) 0.72192(18) 0.83600(13) 0.0372(4) Uani 1 1 d . . . . .
O1 O 0.5424(2) 1.25537(16) 0.58350(12) 0.0311(3) Uani 1 1 d . . . . .
C16 C 0.6022(2) 1.04542(18) 0.79540(13) 0.0149(3) Uani 1 1 d . . . . .
C22 C 0.6788(2) 0.9370(2) 0.95812(13) 0.0188(4) Uani 1 1 d . . . . .
C1 C 0.9938(2) 1.03265(18) 0.73389(12) 0.0134(3) Uani 1 1 d . . . . .
C6 C 0.9103(2) 0.89333(17) 0.75793(12) 0.0134(3) Uani 1 1 d . . . . .
C3 C 1.2318(2) 1.2229(2) 0.73533(14) 0.0221(4) Uani 1 1 d . . . . .
H3 H 1.3472 1.2636 0.7523 0.026 Uiso 1 1 calc R U . . .
C2 C 1.1637(2) 1.08999(19) 0.75899(13) 0.0168(3) Uani 1 1 d . . . . .
H2 H 1.2321 1.0382 0.7921 0.020 Uiso 1 1 calc R U . . .
C21 C 0.4343(3) 0.7771(2) 0.83462(14) 0.0217(4) Uani 1 1 d . . . . .
C17 C 0.4055(2) 0.90451(19) 0.63471(13) 0.0197(4) Uani 1 1 d . . . . .
C15 C 0.5782(2) 1.1572(2) 0.60976(13) 0.0198(4) Uani 1 1 d . . . . .
O6 O 0.9806(2) 0.56398(18) 0.61025(15) 0.0458(5) Uani 1 1 d . . . . .
C9 C 0.7318(2) 0.64963(18) 0.79510(13) 0.0176(4) Uani 1 1 d . . . . .
C13 C 0.8661(3) 0.6565(2) 0.96101(14) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.8493(2) 0.71631(18) 0.87090(13) 0.0162(4) Uani 1 1 d . . . . .
C5 C 0.9622(2) 1.23265(19) 0.66268(15) 0.0215(4) Uani 1 1 d . . . . .
H5 H 0.8924 1.2824 0.6287 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7886(2) 0.85576(19) 0.55304(13) 0.0184(4) Uani 1 1 d . . . . .
C4 C 1.1291(3) 1.2961(2) 0.68637(16) 0.0248(4) Uani 1 1 d . . . . .
H4 H 1.1727 1.3877 0.6696 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6306(3) 0.5187(2) 0.81386(15) 0.0265(4) Uani 1 1 d . . . . .
H10 H 0.5510 0.4700 0.7658 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8933(3) 0.6333(2) 0.63009(15) 0.0251(4) Uani 1 1 d . . . . .
C11 C 0.6463(3) 0.4623(2) 0.89951(16) 0.0317(5) Uani 1 1 d . . . . .
H11 H 0.5767 0.3754 0.9101 0.038 Uiso 1 1 calc R U . . .
O4 O 0.82770(19) 0.90620(16) 0.48489(10) 0.0277(3) Uani 1 1 d . . . . .
O5 O 0.4126(2) 0.55801(16) 0.58752(11) 0.0325(4) Uani 1 1 d . . . . .
C7 C 0.9418(2) 0.85239(18) 0.84973(13) 0.0148(3) Uani 1 1 d . . . . .
H7 H 1.0239 0.9125 0.8974 0.018 Uiso 1 1 calc R U . . .
C14 C 0.9930(3) 0.7305(2) 1.03773(14) 0.0271(4) Uani 1 1 d . . . . .
H14A H 0.9902 0.6740 1.0930 0.041 Uiso 1 1 calc R U . . .
H14B H 0.9656 0.8184 1.0553 0.041 Uiso 1 1 calc R U . . .
H14C H 1.1059 0.7476 1.0149 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5382(3) 0.6287(2) 0.61259(13) 0.0213(4) Uani 1 1 d . . . . .
C12 C 0.7641(3) 0.5310(2) 0.97259(15) 0.0286(5) Uani 1 1 d . . . . .
H12 H 0.7726 0.4888 1.0312 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru2 C20 1.911(2) . ?
Ru2 C19 1.948(2) . ?
Ru2 C18 1.962(2) . ?
Ru2 C6 2.0839(18) . ?
Ru2 C9 2.1108(19) . ?
Ru2 Ru3 2.7842(5) . ?
Ru2 Ru1 2.8742(5) . ?
Ru1 C15 1.866(2) . ?
Ru1 C17 1.888(2) . ?
Ru1 C16 1.9845(19) . ?
Ru1 N1 2.1625(16) . ?
Ru1 Ru3 2.8909(5) . ?
Ru3 C22 1.889(2) . ?
Ru3 C21 1.901(2) . ?
Ru3 C16 2.1091(18) . ?
Ru3 C7 2.2518(18) . ?
Ru3 C6 2.2915(17) . ?
Ru3 C8 2.3239(17) . ?
Ru3 C9 2.3347(18) . ?
N1 C5 1.344(2) . ?
N1 C1 1.355(2) . ?
O2 C16 1.176(2) . ?
O3 C17 1.140(3) . ?
O8 C22 1.139(2) . ?
O7 C21 1.139(3) . ?
O1 C15 1.146(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.471(2) . ?
C6 C7 1.402(2) . ?
C3 C2 1.383(3) . ?
C3 C4 1.390(3) . ?
O6 C20 1.139(3) . ?
C9 C10 1.428(3) . ?
C9 C8 1.432(3) . ?
C13 C12 1.366(3) . ?
C13 C8 1.439(3) . ?
C13 C14 1.503(3) . ?
C8 C7 1.454(2) . ?
C5 C4 1.382(3) . ?
C18 O4 1.139(2) . ?
C10 C11 1.366(3) . ?
C11 C12 1.413(3) . ?
O5 C19 1.136(3) . ?

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
C20 Ru2 C19 96.43(9) . . ?
C20 Ru2 C18 91.46(8) . . ?
C19 Ru2 C18 95.42(8) . . ?
C20 Ru2 C6 101.45(8) . . ?
C19 Ru2 C6 158.83(7) . . ?
C18 Ru2 C6 95.36(7) . . ?
C20 Ru2 C9 87.66(8) . . ?
C19 Ru2 C9 91.69(8) . . ?
C18 Ru2 C9 172.89(8) . . ?
C6 Ru2 C9 77.92(7) . . ?
C20 Ru2 Ru3 136.50(6) . . ?
C19 Ru2 Ru3 105.09(6) . . ?
C18 Ru2 Ru3 122.77(6) . . ?
C6 Ru2 Ru3 53.86(5) . . ?
C9 Ru2 Ru3 54.91(5) . . ?
C20 Ru2 Ru1 152.60(6) . . ?
C19 Ru2 Ru1 96.83(6) . . ?
C18 Ru2 Ru1 63.49(5) . . ?
C6 Ru2 Ru1 71.99(5) . . ?
C9 Ru2 Ru1 115.76(5) . . ?
Ru3 Ru2 Ru1 61.423(9) . . ?
C15 Ru1 C17 89.98(8) . . ?
C15 Ru1 C16 97.94(8) . . ?
C17 Ru1 C16 94.22(8) . . ?
C15 Ru1 N1 91.14(7) . . ?
C17 Ru1 N1 176.57(7) . . ?
C16 Ru1 N1 88.84(7) . . ?
C15 Ru1 Ru2 157.30(6) . . ?
C17 Ru1 Ru2 91.65(6) . . ?
C16 Ru1 Ru2 104.52(5) . . ?
N1 Ru1 Ru2 86.07(4) . . ?
C15 Ru1 Ru3 144.79(6) . . ?
C17 Ru1 Ru3 92.46(6) . . ?
C16 Ru1 Ru3 46.85(5) . . ?
N1 Ru1 Ru3 88.50(4) . . ?
Ru2 Ru1 Ru3 57.754(8) . . ?
C22 Ru3 C21 92.85(8) . . ?
C22 Ru3 C16 83.73(8) . . ?
C21 Ru3 C16 89.25(8) . . ?
C22 Ru3 C7 91.59(7) . . ?
C21 Ru3 C7 152.00(7) . . ?
C16 Ru3 C7 118.72(7) . . ?
C22 Ru3 C6 118.19(7) . . ?
C21 Ru3 C6 148.87(8) . . ?
C16 Ru3 C6 95.97(6) . . ?
C7 Ru3 C6 35.93(6) . . ?
C22 Ru3 C8 95.04(7) . . ?
C21 Ru3 C8 115.01(8) . . ?
C16 Ru3 C8 155.73(7) . . ?
C7 Ru3 C8 37.02(6) . . ?
C6 Ru3 C8 63.20(6) . . ?
C22 Ru3 C9 124.87(7) . . ?
C21 Ru3 C9 91.63(8) . . ?
C16 Ru3 C9 151.27(7) . . ?
C7 Ru3 C9 63.51(6) . . ?
C6 Ru3 C9 69.51(6) . . ?
C8 Ru3 C9 35.81(7) . . ?
C22 Ru3 Ru2 163.45(6) . . ?
C21 Ru3 Ru2 101.70(6) . . ?
C16 Ru3 Ru2 104.09(5) . . ?
C7 Ru3 Ru2 71.85(5) . . ?
C6 Ru3 Ru2 47.26(4) . . ?
C8 Ru3 Ru2 71.76(5) . . ?
C9 Ru3 Ru2 47.71(5) . . ?
C22 Ru3 Ru1 126.13(6) . . ?
C21 Ru3 Ru1 95.20(6) . . ?
C16 Ru3 Ru1 43.35(5) . . ?
C7 Ru3 Ru1 104.34(5) . . ?
C6 Ru3 Ru1 69.19(4) . . ?
C8 Ru3 Ru1 127.97(5) . . ?
C9 Ru3 Ru1 108.04(5) . . ?
Ru2 Ru3 Ru1 60.823(13) . . ?
C5 N1 C1 118.55(16) . . ?
C5 N1 Ru1 125.91(13) . . ?
C1 N1 Ru1 115.36(12) . . ?
O2 C16 Ru1 135.64(14) . . ?
O2 C16 Ru3 134.55(14) . . ?
Ru1 C16 Ru3 89.80(7) . . ?
O8 C22 Ru3 176.06(17) . . ?
N1 C1 C2 121.34(16) . . ?
N1 C1 C6 115.55(15) . . ?
C2 C1 C6 123.10(16) . . ?
C7 C6 C1 118.16(16) . . ?
C7 C6 Ru2 116.53(12) . . ?
C1 C6 Ru2 125.31(12) . . ?
C7 C6 Ru3 70.49(10) . . ?
C1 C6 Ru3 119.91(11) . . ?
Ru2 C6 Ru3 78.88(6) . . ?
C2 C3 C4 119.07(18) . . ?
C3 C2 C1 119.49(17) . . ?
O7 C21 Ru3 176.91(18) . . ?
O3 C17 Ru1 179.63(19) . . ?
O1 C15 Ru1 175.64(18) . . ?
C10 C9 C8 115.99(17) . . ?
C10 C9 Ru2 128.29(15) . . ?
C8 C9 Ru2 115.42(13) . . ?
C10 C9 Ru3 124.46(14) . . ?
C8 C9 Ru3 71.69(10) . . ?
Ru2 C9 Ru3 77.37(6) . . ?
C12 C13 C8 117.29(19) . . ?
C12 C13 C14 122.36(18) . . ?
C8 C13 C14 120.35(18) . . ?
C9 C8 C13 122.66(17) . . ?
C9 C8 C7 113.57(16) . . ?
C13 C8 C7 123.67(17) . . ?
C9 C8 Ru3 72.51(10) . . ?
C13 C8 Ru3 124.36(13) . . ?
C7 C8 Ru3 68.80(9) . . ?
N1 C5 C4 123.01(18) . . ?
O4 C18 Ru2 170.33(17) . . ?
C5 C4 C3 118.53(18) . . ?
C11 C10 C9 121.3(2) . . ?
O6 C20 Ru2 178.9(2) . . ?
C10 C11 C12 121.14(19) . . ?
C6 C7 C8 115.74(16) . . ?
C6 C7 Ru3 73.58(10) . . ?
C8 C7 Ru3 74.18(10) . . ?
O5 C19 Ru2 175.32(17) . . ?
C13 C12 C11 121.64(19) . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.076

