# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2160147'
loop_
_audit_author_name
_audit_author_address
'Yonghui Yu'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H28 Ce N9 O14 Ru'
_chemical_formula_weight         1147.94

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'
Ce Ce -0.2486 2.6331 '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                   12.966(3)
_cell_length_b                   14.216(3)
_cell_length_c                   16.083(3)
_cell_angle_alpha                106.92(3)
_cell_angle_beta                 105.88(2)
_cell_angle_gamma                94.314(19)
_cell_volume                     2688.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5347
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.26

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1138
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.182
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25432
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_av_R_equivalents  0.1723
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.392
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_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             9485
_reflns_number_gt                5894
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0854P)²] 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         9485
_refine_ls_number_parameters     616
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      23.129
_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
Ce Ce -0.29792(3) 0.34259(4) 0.19373(3) 0.03183(19) Uani 1 1 d . . . . .
Ru Ru 0.72227(5) 0.82812(5) 0.64383(4) 0.0280(2) Uani 1 1 d . . . . .
O1 O 1.5671(4) 1.1850(4) 1.0882(4) 0.0382(17) Uani 1 1 d D . . . .
O2 O 1.4937(4) 1.3120(5) 1.1477(4) 0.0437(19) Uani 1 1 d . . . . .
O8 O -0.3543(5) 0.2655(5) 0.3078(4) 0.0408(17) Uani 1 1 d . . . . .
N6 N 0.7194(5) 0.7129(5) 0.6945(4) 0.0271(17) Uani 1 1 d . U . . .
O10 O -0.2384(4) 0.1939(5) 0.2500(4) 0.0395(17) Uani 1 1 d . . . . .
O5 O -0.3442(5) 0.4772(5) 0.3254(4) 0.0413(17) Uani 1 1 d . U . . .
N2 N 0.8624(5) 0.9106(6) 0.7276(5) 0.0327(19) Uani 1 1 d . . . . .
N5 N 0.5792(5) 0.7475(6) 0.5656(5) 0.0316(19) Uani 1 1 d . . . . .
N1 N 0.6750(5) 0.9169(5) 0.7504(4) 0.0303(18) Uani 1 1 d . . . . .
O3 O -0.1252(5) 0.4044(6) 0.3268(5) 0.057(2) Uani 1 1 d . . . . .
N4 N 0.6730(5) 0.9099(6) 0.5575(5) 0.0326(19) Uani 1 1 d . . . . .
O9 O -0.2967(5) 0.1367(6) 0.3437(6) 0.058(2) Uani 1 1 d . . . . .
O6 O -0.4158(8) 0.6097(8) 0.3130(7) 0.112(3) Uani 1 1 d . U . . .
O4 O -0.1374(5) 0.4793(6) 0.2242(5) 0.061(2) Uani 1 1 d . . . . .
O7 O -0.3704(6) 0.5169(6) 0.2011(6) 0.063(2) Uani 1 1 d . . . . .
O14 O -0.3536(5) 0.3711(6) 0.0410(5) 0.065(2) Uani 1 1 d . . . . .
N7 N -0.2974(5) 0.1975(6) 0.3031(6) 0.040(2) Uani 1 1 d . . . . .
O12 O -0.1917(5) 0.2525(6) 0.0967(5) 0.061(2) Uani 1 1 d D . . . .
N3 N 0.8274(5) 0.7745(6) 0.5718(5) 0.035(2) Uani 1 1 d . . . . .
O11 O -0.0407(6) 0.2063(7) 0.0725(5) 0.084(3) Uani 1 1 d . U . . .
C32 C 0.5412(6) 0.6670(6) 0.5844(6) 0.028(2) Uani 1 1 d . . . . .
C30 C 0.3659(6) 0.6546(7) 0.4756(5) 0.029(2) Uani 1 1 d . . . . .
C28 C 0.5152(6) 0.7815(7) 0.5006(6) 0.030(2) Uani 1 1 d . . . . .
N8 N -0.3756(6) 0.5345(6) 0.2828(6) 0.044(2) Uani 1 1 d . U . . .
C38 C 0.2493(6) 0.6057(7) 0.4294(5) 0.030(2) Uani 1 1 d . . . . .
C31 C 0.4336(6) 0.6192(6) 0.5383(5) 0.030(2) Uani 1 1 d . . . . .
H31A H 0.407301 0.563208 0.549834 0.037 Uiso 1 1 calc R U . . .
C37 C 0.7958(7) 0.6913(8) 0.7582(6) 0.038(2) Uani 1 1 d . . . . .
H37A H 0.862071 0.734577 0.784815 0.045 Uiso 1 1 calc R U . . .
C41 C 0.0330(6) 0.5123(6) 0.3407(6) 0.029(2) Uani 1 1 d . . . . .
C13 C 0.7566(6) 0.9822(7) 0.8199(5) 0.028(2) Uani 1 1 d . . . . .
C8 C 1.0613(6) 1.0158(6) 0.8507(5) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.9541(6) 0.8938(6) 0.7047(5) 0.027(2) Uani 1 1 d . . . . .
C9 C 1.0540(6) 0.9469(6) 0.7635(5) 0.027(2) Uani 1 1 d . . . . .
H9A H 1.116523 0.937986 0.746413 0.033 Uiso 1 1 calc R U . . .
C44 C -0.0830(7) 0.4621(7) 0.2940(6) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.8023(6) 0.7062(7) 0.4890(6) 0.036(2) Uani 1 1 d . . . . .
H22A H 0.730341 0.675142 0.459658 0.043 Uiso 1 1 calc R U . . .
C1 C 1.4853(6) 1.2281(7) 1.0928(6) 0.028(2) Uani 1 1 d . . . . .
C33 C 0.6215(6) 0.6440(7) 0.6548(6) 0.037(3) Uani 1 1 d . . . . .
C14 C 0.7370(6) 1.0484(6) 0.8933(5) 0.028(2) Uani 1 1 d . . . . .
H14B H 0.794763 1.091921 0.940482 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4087(6) 0.7352(6) 0.4542(6) 0.029(2) Uani 1 1 d . . . . .
H29A H 0.365735 0.757202 0.409396 0.034 Uiso 1 1 calc R U . . .
C40 C 0.0816(6) 0.5777(7) 0.3078(6) 0.038(2) Uani 1 1 d . . . . .
H40A H 0.041999 0.590017 0.255424 0.045 Uiso 1 1 calc R U . . .
C19 C 1.0130(6) 0.7951(7) 0.5752(6) 0.035(2) Uani 1 1 d . . . . .
H19A H 1.084904 0.825762 0.606004 0.042 Uiso 1 1 calc R U . . .
C3 C 1.3637(6) 1.0799(7) 0.9672(5) 0.029(2) Uani 1 1 d . . . . .
H3A H 1.424854 1.050908 0.963095 0.035 Uiso 1 1 calc R U . . .
C5 C 1.1683(6) 1.0682(6) 0.9139(5) 0.027(2) Uani 1 1 d . . . . .
C2 C 1.3768(6) 1.1730(6) 1.0318(6) 0.031(2) Uani 1 1 d . . . . .
C39 C 0.1869(6) 0.6242(7) 0.3514(6) 0.037(2) Uani 1 1 d . . . . .
H39A H 0.217661 0.668872 0.329018 0.045 Uiso 1 1 calc R U . . .
C42 C 0.0899(7) 0.4972(7) 0.4186(6) 0.042(3) Uani 1 1 d . . . . .
H42A H 0.056825 0.455725 0.442611 0.050 Uiso 1 1 calc R U . . .
C7 C 1.2838(6) 1.2114(6) 1.0381(6) 0.035(2) Uani 1 1 d . U . . .
H7A H 1.290341 1.272675 1.082154 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6923(7) 1.0286(8) 0.4838(7) 0.042(3) Uani 1 1 d . . . . .
H24A H 0.735329 1.082499 0.481323 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9646(6) 1.0304(6) 0.8706(5) 0.027(2) Uani 1 1 d . . . . .
H11A H 0.965798 1.076655 0.925505 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5707(6) 0.8691(7) 0.4904(6) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.8671(6) 0.9760(7) 0.8089(5) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.5477(6) 0.9813(7) 0.8264(6) 0.040(3) Uani 1 1 d . . . . .
H16A H 0.476371 0.979240 0.827766 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5717(6) 0.9160(7) 0.7543(6) 0.032(2) Uani 1 1 d . U . . .
H17A H 0.515497 0.870339 0.707381 0.039 Uiso 1 1 calc R U . . .
C4 C 1.2635(6) 1.0296(6) 0.9095(5) 0.027(2) Uani 1 1 d . . . . .
H4A H 1.258595 0.968181 0.866157 0.032 Uiso 1 1 calc R U . . .
C43 C 0.1996(6) 0.5445(7) 0.4638(6) 0.037(2) Uani 1 1 d . . . . .
H43A H 0.238143 0.533747 0.517250 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6318(6) 1.0506(7) 0.8973(6) 0.043(3) Uani 1 1 d . . . . .
H15A H 0.617462 1.096586 0.945524 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7288(6) 0.9917(7) 0.5522(7) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.794353 1.022966 0.597411 0.045 Uiso 1 1 calc R U . . .
C18 C 0.9341(6) 0.8189(7) 0.6164(6) 0.029(2) Uani 1 1 d . U . . .
C34 C 0.6057(7) 0.5641(7) 0.6817(6) 0.038(3) Uani 1 1 d . . . . .
H34A H 0.539188 0.521218 0.655126 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5336(7) 0.9082(8) 0.4228(6) 0.040(3) Uani 1 1 d . . . . .
H26A H 0.466345 0.880460 0.378725 0.048 Uiso 1 1 calc R U . . .
C20 C 0.9868(7) 0.7259(7) 0.4883(6) 0.039(3) Uani 1 1 d . . . . .
H20A H 1.039707 0.710769 0.459717 0.047 Uiso 1 1 calc R U . . .
C6 C 1.1803(6) 1.1622(7) 0.9812(6) 0.036(2) Uani 1 1 d . . . . .
H6A H 1.119469 1.190780 0.987286 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8787(6) 0.6799(7) 0.4452(6) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.858251 0.631979 0.387583 0.049 Uiso 1 1 calc R U . . .
N9 N -0.0985(6) 0.2366(8) 0.1188(6) 0.071(3) Uani 1 1 d D U . . .
C36 C 0.7844(7) 0.6132(8) 0.7861(7) 0.047(3) Uani 1 1 d . . . . .
H36A H 0.841297 0.603590 0.830988 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5967(8) 0.9909(9) 0.4193(7) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.572414 1.018576 0.373118 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6861(7) 0.5448(8) 0.7478(7) 0.048(3) Uani 1 1 d . . . . .
H35A H 0.675966 0.489506 0.766199 0.057 Uiso 1 1 calc R U . . .
O13 O -0.0545(8) 0.2677(8) 0.2007(6) 0.112(3) Uani 1 1 d 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
Ce O12 2.501(6) . ?
Ce O3 2.521(6) . ?
Ce O14 2.524(8) . ?
Ce O1 2.556(5) 1_344 ?
Ce O2 2.565(5) 1_344 ?
Ce O4 2.574(7) . ?
Ce O10 2.619(7) . ?
Ce O8 2.624(7) . ?
Ce O5 2.649(6) . ?
Ce O7 2.697(8) . ?
Ce C44 2.912(8) . ?
Ce C1 2.909(8) 1_344 ?
Ru N5 1.975(7) . ?
Ru N2 1.978(6) . ?
Ru N6 2.034(8) . ?
Ru N4 2.062(8) . ?
Ru N3 2.070(6) . ?
Ru N1 2.083(6) . ?
O1 C1 1.273(9) . ?
O2 C1 1.236(10) . ?
O8 N7 1.256(10) . ?
N6 C37 1.341(11) . ?
N6 C33 1.407(10) . ?
O10 N7 1.286(10) . ?
O5 N8 1.233(10) . ?
N2 C12 1.348(10) . ?
N2 C10 1.355(9) . ?
N5 C32 1.358(12) . ?
N5 C28 1.377(11) . ?
N1 C13 1.353(10) . ?
N1 C17 1.357(9) . ?
O3 C44 1.262(12) . ?
N4 C23 1.359(12) . ?
N4 C27 1.413(9) . ?
O9 N7 1.225(11) . ?
O6 N8 1.253(12) . ?
O4 C44 1.253(12) . ?
O7 N8 1.285(11) . ?
O12 N9 1.220(7) . ?
N3 C22 1.336(10) . ?
N3 C18 1.375(9) . ?
O11 N9 1.213(10) . ?
C32 C31 1.398(10) . ?
C32 C33 1.447(13) . ?
C30 C31 1.384(12) . ?
C30 C29 1.407(13) . ?
C30 C38 1.499(10) . ?
C28 C29 1.382(10) . ?
C28 C27 1.465(13) . ?
C38 C43 1.368(13) . ?
C38 C39 1.402(12) . ?
C31 H31A 0.9300 . ?
C37 C36 1.327(14) . ?
C37 H37A 0.9300 . ?
C41 C42 1.355(13) . ?
C41 C40 1.387(13) . ?
C41 C44 1.499(11) . ?
C13 C14 1.377(11) . ?
C13 C12 1.497(10) . ?
C8 C11 1.391(10) . ?
C8 C9 1.432(10) . ?
C8 C5 1.465(10) . ?
C10 C9 1.382(10) . ?
C10 C18 1.447(11) . ?
C9 H9A 0.9300 . ?
C22 C21 1.379(11) . ?
C22 H22A 0.9300 . ?
C1 C2 1.479(10) . ?
C33 C34 1.349(14) . ?
C14 C15 1.385(11) . ?
C14 H14B 0.9300 . ?
C29 H29A 0.9300 . ?
C40 C39 1.365(11) . ?
C40 H40A 0.9300 . ?
C19 C18 1.376(11) . ?
C19 C20 1.388(11) . ?
C19 H19A 0.9300 . ?
C3 C2 1.389(11) . ?
C3 C4 1.370(10) . ?
C3 H3A 0.9300 . ?
C5 C4 1.399(10) . ?
C5 C6 1.419(11) . ?
C2 C7 1.376(11) . ?
C39 H39A 0.9300 . ?
C42 C43 1.418(11) . ?
C42 H42A 0.9300 . ?
C7 C6 1.393(11) . ?
C7 H7A 0.9300 . ?
C24 C25 1.331(13) . ?
C24 C23 1.342(13) . ?
C24 H24A 0.9300 . ?
C11 C12 1.379(10) . ?
C11 H11A 0.9300 . ?
C27 C26 1.352(13) . ?
C16 C17 1.384(11) . ?
C16 C15 1.401(11) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C4 H4A 0.9300 . ?
C43 H43A 0.9300 . ?
C15 H15A 0.9300 . ?
C23 H23A 0.9300 . ?
C34 C35 1.378(13) . ?
C34 H34A 0.9300 . ?
C26 C25 1.406(14) . ?
C26 H26A 0.9300 . ?
C20 C21 1.392(11) . ?
C20 H20A 0.9300 . ?
C6 H6A 0.9300 . ?
C21 H21A 0.9300 . ?
N9 O13 1.212(8) . ?
C36 C35 1.409(13) . ?
C36 H36A 0.9300 . ?
C25 H25A 0.9300 . ?
C35 H35A 0.9300 . ?

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
O12 Ce O3 89.2(2) . . ?
O12 Ce O14 70.6(2) . . ?
O3 Ce O14 131.7(2) . . ?
O12 Ce O1 77.2(2) . 1_344 ?
O3 Ce O1 142.8(3) . 1_344 ?
O14 Ce O1 76.2(2) . 1_344 ?
O12 Ce O2 123.9(2) . 1_344 ?
O3 Ce O2 144.6(2) . 1_344 ?
O14 Ce O2 76.9(2) . 1_344 ?
O1 Ce O2 50.84(17) 1_344 1_344 ?
O12 Ce O4 77.6(3) . . ?
O3 Ce O4 50.9(3) . . ?
O14 Ce O4 81.6(2) . . ?
O1 Ce O4 150.7(2) 1_344 . ?
O2 Ce O4 140.6(2) 1_344 . ?
O12 Ce O10 72.1(2) . . ?
O3 Ce O10 70.6(2) . . ?
O14 Ce O10 135.3(2) . . ?
O1 Ce O10 72.3(2) 1_344 . ?
O2 Ce O10 105.1(2) 1_344 . ?
O4 Ce O10 113.3(2) . . ?
O12 Ce O8 119.6(2) . . ?
O3 Ce O8 80.6(2) . . ?
O14 Ce O8 147.5(2) . . ?
O1 Ce O8 76.7(2) 1_344 . ?
O2 Ce O8 72.2(2) 1_344 . ?
O4 Ce O8 129.6(2) . . ?
O10 Ce O8 48.29(18) . . ?
O12 Ce O5 160.3(2) . . ?
O3 Ce O5 73.4(2) . . ?
O14 Ce O5 114.2(2) . . ?
O1 Ce O5 122.33(19) 1_344 . ?
O2 Ce O5 75.38(18) 1_344 . ?
O4 Ce O5 84.1(2) . . ?
O10 Ce O5 109.3(2) . . ?
O8 Ce O5 67.5(2) . . ?
O12 Ce O7 129.3(3) . . ?
O3 Ce O7 99.5(3) . . ?
O14 Ce O7 66.6(3) . . ?
O1 Ce O7 116.0(2) 1_344 . ?
O2 Ce O7 70.7(2) 1_344 . ?
O4 Ce O7 70.6(2) . . ?
O10 Ce O7 157.3(2) . . ?
O8 Ce O7 111.0(2) . . ?
O5 Ce O7 48.0(2) . . ?
O12 Ce C44 80.6(2) . . ?
O3 Ce C44 25.6(3) . . ?
O14 Ce C44 106.3(3) . . ?
O1 Ce C44 155.4(2) 1_344 . ?
O2 Ce C44 153.7(2) 1_344 . ?
O4 Ce C44 25.5(3) . . ?
O10 Ce C44 90.9(2) . . ?
O8 Ce C44 105.8(3) . . ?
O5 Ce C44 79.7(2) . . ?
O7 Ce C44 86.5(3) . . ?
O12 Ce C1 100.2(2) . 1_344 ?
O3 Ce C1 155.4(3) . 1_344 ?
O14 Ce C1 72.8(2) . 1_344 ?
O1 Ce C1 25.9(2) 1_344 1_344 ?
O2 Ce C1 25.1(2) 1_344 1_344 ?
O4 Ce C1 153.3(3) . 1_344 ?
O10 Ce C1 90.6(2) . 1_344 ?
O8 Ce C1 75.0(2) . 1_344 ?
O5 Ce C1 99.4(2) . 1_344 ?
O7 Ce C1 92.0(2) . 1_344 ?
C44 Ce C1 178.5(3) . 1_344 ?
N5 Ru N2 177.0(3) . . ?
N5 Ru N6 79.0(3) . . ?
N2 Ru N6 99.9(3) . . ?
N5 Ru N4 79.5(3) . . ?
N2 Ru N4 101.7(3) . . ?
N6 Ru N4 158.3(3) . . ?
N5 Ru N3 103.7(3) . . ?
N2 Ru N3 79.1(3) . . ?
N6 Ru N3 93.7(3) . . ?
N4 Ru N3 88.7(3) . . ?
N5 Ru N1 99.1(2) . . ?
N2 Ru N1 78.1(3) . . ?
N6 Ru N1 90.6(3) . . ?
N4 Ru N1 95.5(3) . . ?
N3 Ru N1 157.2(3) . . ?
C1 O1 Ce 92.7(5) . 1_766 ?
C1 O2 Ce 93.2(5) . 1_766 ?
N7 O8 Ce 98.6(6) . . ?
C37 N6 C33 115.2(9) . . ?
C37 N6 Ru 130.5(6) . . ?
C33 N6 Ru 114.3(6) . . ?
N7 O10 Ce 98.0(6) . . ?
N8 O5 Ce 98.0(5) . . ?
C12 N2 C10 121.1(6) . . ?
C12 N2 Ru 120.3(5) . . ?
C10 N2 Ru 118.4(5) . . ?
C32 N5 C28 121.5(7) . . ?
C32 N5 Ru 119.2(6) . . ?
C28 N5 Ru 118.8(6) . . ?
C13 N1 C17 118.8(7) . . ?
C13 N1 Ru 115.2(5) . . ?
C17 N1 Ru 126.0(5) . . ?
C44 O3 Ce 94.8(5) . . ?
C23 N4 C27 116.6(8) . . ?
C23 N4 Ru 128.8(6) . . ?
C27 N4 Ru 114.3(6) . . ?
C44 O4 Ce 92.5(6) . . ?
N8 O7 Ce 94.3(6) . . ?
O9 N7 O8 124.6(9) . . ?
O9 N7 O10 120.3(8) . . ?
O8 N7 O10 115.0(9) . . ?
N9 O12 Ce 129.7(6) . . ?
C22 N3 C18 118.8(7) . . ?
C22 N3 Ru 127.7(5) . . ?
C18 N3 Ru 113.4(5) . . ?
N5 C32 C31 119.1(9) . . ?
N5 C32 C33 112.5(7) . . ?
C31 C32 C33 128.4(9) . . ?
C31 C30 C29 119.1(7) . . ?
C31 C30 C38 120.4(9) . . ?
C29 C30 C38 120.5(8) . . ?
N5 C28 C29 120.3(8) . . ?
N5 C28 C27 113.3(7) . . ?
C29 C28 C27 126.4(9) . . ?
O5 N8 O6 124.3(10) . . ?
O5 N8 O7 119.6(8) . . ?
O6 N8 O7 116.1(11) . . ?
C43 C38 C39 118.0(7) . . ?
C43 C38 C30 121.0(8) . . ?
C39 C38 C30 121.0(8) . . ?
C32 C31 C30 120.6(9) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C36 C37 N6 125.1(9) . . ?
C36 C37 H37A 117.4 . . ?
N6 C37 H37A 117.4 . . ?
C42 C41 C40 119.4(8) . . ?
C42 C41 C44 119.6(9) . . ?
C40 C41 C44 121.0(8) . . ?
N1 C13 C14 121.6(7) . . ?
N1 C13 C12 114.3(7) . . ?
C14 C13 C12 124.1(7) . . ?
C11 C8 C9 117.6(6) . . ?
C11 C8 C5 123.1(7) . . ?
C9 C8 C5 119.3(6) . . ?
N2 C10 C9 120.0(7) . . ?
N2 C10 C18 113.5(6) . . ?
C9 C10 C18 126.5(7) . . ?
C10 C9 C8 119.9(7) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
O4 C44 O3 121.0(8) . . ?
O4 C44 C41 119.8(9) . . ?
O3 C44 C41 119.2(9) . . ?
O4 C44 Ce 62.0(5) . . ?
O3 C44 Ce 59.6(4) . . ?
C41 C44 Ce 172.9(6) . . ?
N3 C22 C21 122.8(7) . . ?
N3 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
O2 C1 O1 122.3(7) . . ?
O2 C1 C2 119.8(7) . . ?
O1 C1 C2 117.8(7) . . ?
O2 C1 Ce 61.7(4) . 1_766 ?
O1 C1 Ce 61.4(4) . 1_766 ?
C2 C1 Ce 173.0(6) . 1_766 ?
C34 C33 N6 121.8(9) . . ?
C34 C33 C32 123.8(8) . . ?
N6 C33 C32 114.4(9) . . ?
C13 C14 C15 120.4(7) . . ?
C13 C14 H14B 119.8 . . ?
C15 C14 H14B 119.8 . . ?
C28 C29 C30 119.2(8) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C39 C40 C41 120.6(9) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C18 C19 C20 120.9(7) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C2 C3 C4 122.0(7) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C4 C5 C6 116.9(7) . . ?
C4 C5 C8 121.8(7) . . ?
C6 C5 C8 121.3(7) . . ?
C3 C2 C7 117.1(7) . . ?
C3 C2 C1 121.8(7) . . ?
C7 C2 C1 121.1(7) . . ?
C40 C39 C38 121.0(9) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C41 C42 C43 120.2(10) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C2 C7 C6 122.7(7) . . ?
C2 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
C25 C24 C23 122.4(10) . . ?
C25 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?
C12 C11 C8 119.9(7) . . ?
C12 C11 H11A 120.1 . . ?
C8 C11 H11A 120.1 . . ?
C26 C27 N4 120.8(8) . . ?
C26 C27 C28 125.6(7) . . ?
N4 C27 C28 113.6(8) . . ?
N2 C12 C11 121.4(7) . . ?
N2 C12 C13 112.0(6) . . ?
C11 C12 C13 126.6(7) . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
N1 C17 C16 121.7(7) . . ?
N1 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C3 C4 C5 121.7(7) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C38 C43 C42 120.5(9) . . ?
C38 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C14 C15 C16 117.8(7) . . ?
C14 C15 H15A 121.1 . . ?
C16 C15 H15A 121.1 . . ?
C24 C23 N4 122.0(8) . . ?
C24 C23 H23A 119.0 . . ?
N4 C23 H23A 119.0 . . ?
N3 C18 C19 120.4(7) . . ?
N3 C18 C10 115.4(6) . . ?
C19 C18 C10 124.1(7) . . ?
C33 C34 C35 121.2(9) . . ?
C33 C34 H34A 119.4 . . ?
C35 C34 H34A 119.4 . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C19 C20 C21 117.8(7) . . ?
C19 C20 H20A 121.1 . . ?
C21 C20 H20A 121.1 . . ?
C7 C6 C5 119.6(7) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C22 C21 C20 119.3(7) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
O13 N9 O11 116.0(8) . . ?
O13 N9 O12 113.0(9) . . ?
O11 N9 O12 130.3(9) . . ?
C37 C36 C35 120.0(10) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C24 C25 C26 118.2(11) . . ?
C24 C25 H25A 120.9 . . ?
C26 C25 H25A 120.9 . . ?
C34 C35 C36 116.6(11) . . ?
C34 C35 H35A 121.7 . . ?
C36 C35 H35A 121.7 . . ?

_refine_diff_density_max         3.128
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.162



####################################################################### 
# 
# 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_yyh_sq
_database_code_depnum_ccdc_archive 'CCDC 2160162'
loop_
_audit_author_name
_audit_author_address
'Yonghui Yu'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H28 Ce N10 O16 Ru'
_chemical_formula_weight         1193.95

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'
Ce Ce -0.2486 2.6331 '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                   12.978(2)
_cell_length_b                   14.050(3)
_cell_length_c                   16.307(3)
_cell_angle_alpha                107.623(6)
_cell_angle_beta                 105.164(6)
_cell_angle_gamma                95.164(6)
_cell_volume                     2688.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5425
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.86

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.189
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36544
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.801
_diffrn_reflns_theta_max         30.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15335
_reflns_number_gt                9567
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1253P)²+1.1020P] 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         15335
_refine_ls_number_parameters     637
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2311
_refine_ls_wR_factor_gt          0.2057
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.011
_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
Ru02 Ru 0.27433(4) 0.16608(4) 0.35359(3) 0.02144(13) Uani 1 1 d . . . . .
N5 N 0.1335(4) 0.0834(4) 0.2681(3) 0.0228(11) Uani 1 1 d . . . . .
O3 O -0.4982(3) -0.3144(4) -0.1573(3) 0.0353(12) Uani 1 1 d . . . . .
O4 O -0.5689(3) -0.1857(4) -0.0908(3) 0.0331(11) Uani 1 1 d . . . . .
O2 O 1.1354(4) 0.5122(4) 0.7650(3) 0.0405(13) Uani 1 1 d . . . . .
N2 N 0.4175(4) 0.2485(4) 0.4317(3) 0.0212(10) Uani 1 1 d . . . . .
O1 O 1.1257(4) 0.5980(4) 0.6712(3) 0.0395(13) Uani 1 1 d . . . . .
N6 N 0.1688(4) 0.2194(4) 0.4242(3) 0.0227(11) Uani 1 1 d . . . . .
N4 N 0.3229(4) 0.0772(4) 0.2497(3) 0.0240(11) Uani 1 1 d . . . . .
C28 C 0.0409(5) 0.1002(5) 0.2901(4) 0.0219(12) Uani 1 1 d . . . . .
C7 C 0.9652(4) 0.4840(5) 0.6523(4) 0.0225(12) Uani 1 1 d . . . . .
C41 C -0.3784(5) -0.1711(5) -0.0391(4) 0.0256(13) Uani 1 1 d . . . . .
C32 C 0.1307(5) 0.0183(5) 0.1869(4) 0.0238(13) Uani 1 1 d . . . . .
C16 C 0.2023(5) 0.3074(5) 0.2454(4) 0.0281(14) Uani 1 1 d . . . . .
H16 H 0.136409 0.262152 0.218207 0.034 Uiso 1 1 calc R U . . .
C1 C 1.0831(5) 0.5344(5) 0.6989(5) 0.0282(14) Uani 1 1 d . . . . .
C4 C 0.7476(5) 0.3915(5) 0.5662(4) 0.0235(13) Uani 1 1 d . . . . .
C26 C -0.0191(5) 0.1973(5) 0.4198(4) 0.0291(14) Uani 1 1 d . . . . .
H26 H -0.090966 0.165450 0.389171 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0617(5) 0.1752(5) 0.3800(4) 0.0253(13) Uani 1 1 d . . . . .
C10 C 0.4582(5) 0.3291(5) 0.4150(4) 0.0231(13) Uani 1 1 d . . . . .
C37 C 0.4254(5) 0.0765(5) 0.2439(4) 0.0281(14) Uani 1 1 d . . . . .
H37 H 0.482740 0.120613 0.291540 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5639(5) 0.3770(5) 0.4581(4) 0.0222(12) Uani 1 1 d . . . . .
H11 H 0.591268 0.432453 0.445181 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4782(5) 0.2141(5) 0.4933(4) 0.0269(14) Uani 1 1 d . . . . .
N1 N 0.3210(4) 0.0838(4) 0.4385(4) 0.0268(12) Uani 1 1 d . . . . .
C29 C -0.0582(5) 0.0485(5) 0.2300(4) 0.0253(13) Uani 1 1 d . . . . .
H29 H -0.121326 0.057559 0.245999 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1923(5) 0.2873(5) 0.5078(4) 0.0276(14) Uani 1 1 d . . . . .
H23 H 0.264248 0.319117 0.537706 0.033 Uiso 1 1 calc R U . . .
C43 C -0.2633(5) -0.0308(5) 0.0867(4) 0.0269(14) Uani 1 1 d . . . . .
H43 H -0.256385 0.030248 0.132420 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9078(5) 0.5049(5) 0.5793(5) 0.0291(14) Uani 1 1 d . . . . .
H6 H 0.940559 0.551192 0.559181 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2633(6) 0.0023(6) 0.4427(5) 0.0375(17) Uani 1 1 d . . . . .
H22 H 0.197287 -0.028190 0.398195 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1163(5) 0.3126(5) 0.5519(4) 0.0298(14) Uani 1 1 d . . . . .
H24 H 0.136363 0.358412 0.610559 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4585(6) 0.0880(6) 0.5730(5) 0.0399(18) Uani 1 1 d . . . . .
H19 H 0.525399 0.117532 0.616550 0.048 Uiso 1 1 calc R U . . .
C42 C -0.3653(5) -0.0797(5) 0.0278(4) 0.0275(14) Uani 1 1 d . . . . .
H42 H -0.425570 -0.050311 0.033687 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2160(6) 0.3910(6) 0.2224(5) 0.0342(16) Uani 1 1 d . . . . .
H15 H 0.159113 0.402779 0.180515 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8074(5) 0.3700(5) 0.6403(4) 0.0279(14) Uani 1 1 d . . . . .
H3 H 0.775041 0.324077 0.661009 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6311(5) 0.3431(5) 0.5215(4) 0.0222(12) Uani 1 1 d . . . . .
C40 C -0.2853(5) -0.2109(5) -0.0496(5) 0.0324(15) Uani 1 1 d . . . . .
H40 H -0.292767 -0.271495 -0.096068 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5844(5) 0.2619(5) 0.5399(4) 0.0264(13) Uani 1 1 d . . . . .
H8 H 0.625182 0.239569 0.584067 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3959(5) 0.4399(5) 0.3237(4) 0.0270(14) Uani 1 1 d . . . . .
H13 H 0.462333 0.484275 0.351126 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0085(5) 0.2671(6) 0.5054(5) 0.0329(15) Uani 1 1 d . . . . .
H25 H -0.045236 0.284003 0.532512 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4477(5) 0.0137(6) 0.1709(5) 0.0325(15) Uani 1 1 d . . . . .
H36 H 0.518902 0.017426 0.168981 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2974(6) -0.0385(6) 0.5100(6) 0.0426(19) Uani 1 1 d . . . . .
H21 H 0.254207 -0.094916 0.510125 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8009(5) 0.4575(6) 0.5349(5) 0.0316(15) Uani 1 1 d . . . . .
H5 H 0.763702 0.469831 0.483184 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3928(6) 0.0027(7) 0.5755(6) 0.046(2) Uani 1 1 d . . . . .
H20 H 0.415390 -0.024030 0.621545 0.055 Uiso 1 1 calc R U . . .
C35 C 0.3675(6) -0.0533(6) 0.1021(5) 0.0344(16) Uani 1 1 d . . . . .
H35 H 0.382992 -0.098671 0.053993 0.041 Uiso 1 1 calc R U . . .
C39 C -0.1838(5) -0.1622(6) 0.0073(5) 0.0377(18) Uani 1 1 d . . . . .
H39 H -0.123159 -0.189375 -0.001382 0.045 Uiso 1 1 calc R U . . .
Ce1 Ce 1.29545(3) 0.65380(3) 0.80157(2) 0.02409(12) Uani 1 1 d . . . . .
N3 N 0.2815(4) 0.2877(4) 0.3069(3) 0.0229(11) Uani 1 1 d . . . . .
C44 C -0.4894(5) -0.2280(5) -0.0999(4) 0.0273(14) Uani 1 1 d . . . . .
C2 C 0.9146(5) 0.4163(5) 0.6832(5) 0.0298(15) Uani 1 1 d . . . . .
H2 H 0.953539 0.402176 0.733414 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4194(5) 0.1264(5) 0.5026(5) 0.0303(15) Uani 1 1 d . . . . .
C31 C 0.0322(5) -0.0319(5) 0.1239(4) 0.0253(13) Uani 1 1 d . . . . .
H31 H 0.030545 -0.075087 0.067446 0.030 Uiso 1 1 calc R U . . .
C38 C -0.1712(5) -0.0711(5) 0.0788(4) 0.0274(14) Uani 1 1 d . . . . .
C30 C -0.0642(5) -0.0191(5) 0.1433(4) 0.0253(13) Uani 1 1 d . . . . .
C34 C 0.2600(5) -0.0538(5) 0.1036(4) 0.0297(14) Uani 1 1 d . . . . .
H34 H 0.202601 -0.098119 0.056178 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3785(4) 0.3544(5) 0.3460(4) 0.0217(12) Uani 1 1 d . . . . .
C33 C 0.2417(5) 0.0137(5) 0.1781(4) 0.0242(13) Uani 1 1 d . . . . .
C14 C 0.3143(6) 0.4603(6) 0.2602(5) 0.0362(16) Uani 1 1 d . . . . .
H14 H 0.324658 0.517449 0.243752 0.043 Uiso 1 1 calc R U . . .
O6 O 1.3412(7) 0.5164(6) 0.6685(5) 0.0825(15) Uani 1 1 d . U . . .
O10 O 1.2392(4) 0.8080(4) 0.7523(3) 0.0317(11) Uani 1 1 d . . . . .
O7 O 1.3650(5) 0.4751(4) 0.7886(3) 0.0453(13) Uani 1 1 d . . . . .
O8 O 1.3529(4) 0.7347(4) 0.6909(3) 0.0356(11) Uani 1 1 d . . . . .
O9 O 1.2963(4) 0.8658(5) 0.6607(5) 0.0587(18) Uani 1 1 d . . . . .
O5 O 1.4137(8) 0.3839(8) 0.6770(7) 0.113(2) Uani 1 1 d . U . . .
N8 N 1.2969(4) 0.8044(5) 0.7001(4) 0.0331(13) Uani 1 1 d . . . . .
N7 N 1.3737(5) 0.4551(6) 0.7108(4) 0.0487(13) Uani 1 1 d . U . . .
O14 O 1.3527(6) 0.6210(5) 0.9483(5) 0.0743(18) Uani 1 1 d D U . . .
O11 O 1.1863(4) 0.7399(5) 0.8975(4) 0.0558(17) Uani 1 1 d . . . . .
O12 O 1.0380(5) 0.7861(6) 0.9232(4) 0.077(2) Uani 1 1 d . . . . .
N9 N 1.0977(6) 0.7593(6) 0.8782(5) 0.055(2) Uani 1 1 d . U . . .
O13 O 1.0547(7) 0.7254(6) 0.8032(5) 0.0825(15) Uani 1 1 d . U . . .
N10 N 1.3831(9) 0.6751(8) 1.0279(6) 0.126(4) Uani 1 1 d D U . . .
O15 O 1.3292(8) 0.7438(7) 1.0537(6) 0.113(2) Uani 1 1 d D U . . .
O16 O 1.4483(10) 0.6561(9) 1.0913(7) 0.167(4) Uani 1 1 d 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
Ru02 N2 1.974(5) . ?
Ru02 N5 1.984(5) . ?
Ru02 N4 2.062(5) . ?
Ru02 N3 2.075(5) . ?
Ru02 N6 2.062(5) . ?
Ru02 N1 2.068(6) . ?
N5 C28 1.363(8) . ?
N5 C32 1.351(8) . ?
O3 C44 1.262(8) . ?
O3 Ce1 2.546(4) 1_344 ?
O4 C44 1.256(8) . ?
O4 Ce1 2.557(4) 1_344 ?
O2 C1 1.256(8) . ?
O2 Ce1 2.553(5) . ?
N2 C10 1.338(8) . ?
N2 C9 1.346(8) . ?
O1 C1 1.263(8) . ?
O1 Ce1 2.493(5) . ?
N6 C23 1.343(8) . ?
N6 C27 1.373(7) . ?
N4 C37 1.358(7) . ?
N4 C33 1.351(7) . ?
C28 C29 1.372(8) . ?
C28 C27 1.462(8) . ?
C7 C6 1.358(9) . ?
C7 C2 1.394(9) . ?
C7 C1 1.513(8) . ?
C41 C42 1.372(9) . ?
C41 C40 1.405(9) . ?
C41 C44 1.504(8) . ?
C32 C31 1.379(8) . ?
C32 C33 1.490(8) . ?
C16 N3 1.348(8) . ?
C16 C15 1.347(10) . ?
C1 Ce1 2.875(6) . ?
C4 C3 1.388(8) . ?
C4 C5 1.399(9) . ?
C4 C12 1.489(8) . ?
C26 C25 1.373(9) . ?
C26 C27 1.383(9) . ?
C10 C11 1.368(8) . ?
C10 C17 1.470(8) . ?
C37 C36 1.367(9) . ?
C11 C12 1.400(8) . ?
C9 C8 1.380(8) . ?
C9 C18 1.459(9) . ?
N1 C22 1.341(8) . ?
N1 C18 1.366(8) . ?
C29 C30 1.423(9) . ?
C23 C24 1.376(9) . ?
C43 C38 1.386(8) . ?
C43 C42 1.385(8) . ?
C6 C5 1.381(8) . ?
C22 C21 1.378(11) . ?
C24 C25 1.390(9) . ?
C19 C18 1.408(10) . ?
C19 C20 1.425(10) . ?
C15 C14 1.399(10) . ?
C3 C2 1.378(8) . ?
C12 C8 1.392(9) . ?
C40 C39 1.370(9) . ?
C13 C14 1.391(9) . ?
C13 C17 1.373(9) . ?
C36 C35 1.343(9) . ?
C21 C20 1.347(10) . ?
C35 C34 1.401(9) . ?
C39 C38 1.409(9) . ?
Ce1 O14 2.508(7) . ?
Ce1 O11 2.499(6) . ?
Ce1 O8 2.627(5) . ?
Ce1 O10 2.628(5) . ?
Ce1 O6 2.670(8) . ?
Ce1 O7 2.711(6) . ?
Ce1 C44 2.888(6) 1_766 ?
N3 C17 1.369(7) . ?
C31 C30 1.382(8) . ?
C38 C30 1.468(8) . ?
C34 C33 1.387(9) . ?
O6 N7 1.291(10) . ?
O10 N8 1.266(7) . ?
O7 N7 1.252(8) . ?
O8 N8 1.268(7) . ?
O9 N8 1.221(8) . ?
O5 N7 1.217(11) . ?
O14 N10 1.224(8) . ?
O11 N9 1.189(9) . ?
O12 N9 1.210(9) . ?
N9 O13 1.129(9) . ?
N10 O16 1.268(8) . ?
N10 O15 1.276(8) . ?

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
N2 Ru02 N5 176.2(2) . . ?
N2 Ru02 N4 98.5(2) . . ?
N5 Ru02 N4 78.5(2) . . ?
N2 Ru02 N3 78.3(2) . . ?
N5 Ru02 N3 99.5(2) . . ?
N4 Ru02 N3 91.6(2) . . ?
N2 Ru02 N6 104.1(2) . . ?
N5 Ru02 N6 79.0(2) . . ?
N4 Ru02 N6 157.44(19) . . ?
N3 Ru02 N6 93.3(2) . . ?
N2 Ru02 N1 79.2(2) . . ?
N5 Ru02 N1 103.3(2) . . ?
N4 Ru02 N1 95.6(2) . . ?
N3 Ru02 N1 157.1(2) . . ?
N6 Ru02 N1 88.4(2) . . ?
C28 N5 C32 121.6(5) . . ?
C28 N5 Ru02 118.6(4) . . ?
C32 N5 Ru02 119.6(4) . . ?
C44 O3 Ce1 92.4(4) . 1_344 ?
C44 O4 Ce1 92.0(4) . 1_344 ?
C1 O2 Ce1 91.5(4) . . ?
C10 N2 C9 121.0(5) . . ?
C10 N2 Ru02 119.9(4) . . ?
C9 N2 Ru02 118.4(4) . . ?
C1 O1 Ce1 94.1(4) . . ?
C23 N6 C27 117.3(5) . . ?
C23 N6 Ru02 128.3(4) . . ?
C27 N6 Ru02 114.3(4) . . ?
C37 N4 C33 116.8(6) . . ?
C37 N4 Ru02 128.0(4) . . ?
C33 N4 Ru02 115.2(4) . . ?
N5 C28 C29 119.9(6) . . ?
N5 C28 C27 112.9(5) . . ?
C29 C28 C27 127.2(6) . . ?
C6 C7 C2 119.4(5) . . ?
C6 C7 C1 119.7(6) . . ?
C2 C7 C1 120.9(6) . . ?
C42 C41 C40 118.4(6) . . ?
C42 C41 C44 121.2(6) . . ?
C40 C41 C44 120.4(6) . . ?
N5 C32 C31 119.8(6) . . ?
N5 C32 C33 111.8(5) . . ?
C31 C32 C33 128.4(6) . . ?
N3 C16 C15 121.7(6) . . ?
O2 C1 O1 121.9(6) . . ?
O2 C1 C7 118.6(6) . . ?
O1 C1 C7 119.4(6) . . ?
O2 C1 Ce1 62.6(3) . . ?
O1 C1 Ce1 59.9(3) . . ?
C7 C1 Ce1 171.9(4) . . ?
C3 C4 C5 117.8(6) . . ?
C3 C4 C12 120.0(6) . . ?
C5 C4 C12 122.1(6) . . ?
C25 C26 C27 118.8(6) . . ?
N6 C27 C26 121.9(6) . . ?
N6 C27 C28 115.1(5) . . ?
C26 C27 C28 122.9(5) . . ?
N2 C10 C11 120.9(6) . . ?
N2 C10 C17 112.3(5) . . ?
C11 C10 C17 126.8(6) . . ?
N4 C37 C36 122.7(6) . . ?
C10 C11 C12 120.3(6) . . ?
N2 C9 C8 119.9(6) . . ?
N2 C9 C18 113.0(5) . . ?
C8 C9 C18 127.1(6) . . ?
C22 N1 C18 118.2(6) . . ?
C22 N1 Ru02 128.2(5) . . ?
C18 N1 Ru02 113.3(4) . . ?
C28 C29 C30 119.9(6) . . ?
N6 C23 C24 124.0(6) . . ?
C38 C43 C42 121.4(6) . . ?
C7 C6 C5 120.2(6) . . ?
N1 C22 C21 123.0(7) . . ?
C23 C24 C25 117.6(6) . . ?
C18 C19 C20 118.2(7) . . ?
C41 C42 C43 120.7(6) . . ?
C16 C15 C14 121.2(6) . . ?
C4 C3 C2 120.4(6) . . ?
C11 C12 C8 117.0(5) . . ?
C11 C12 C4 121.1(6) . . ?
C8 C12 C4 121.9(5) . . ?
C39 C40 C41 121.3(6) . . ?
C9 C8 C12 120.8(6) . . ?
C14 C13 C17 120.1(6) . . ?
C26 C25 C24 120.4(6) . . ?
C35 C36 C37 120.4(6) . . ?
C20 C21 C22 120.6(7) . . ?
C6 C5 C4 121.3(6) . . ?
C21 C20 C19 118.7(7) . . ?
C36 C35 C34 119.1(6) . . ?
C40 C39 C38 120.1(6) . . ?
O1 Ce1 O14 133.9(2) . . ?
O1 Ce1 O11 87.71(19) . . ?
O14 Ce1 O11 72.1(2) . . ?
O1 Ce1 O4 140.89(17) . 1_766 ?
O14 Ce1 O4 76.0(2) . 1_766 ?
O11 Ce1 O4 78.30(18) . 1_766 ?
O1 Ce1 O3 143.08(17) . 1_766 ?
O14 Ce1 O3 77.0(2) . 1_766 ?
O11 Ce1 O3 126.03(17) . 1_766 ?
O4 Ce1 O3 51.51(14) 1_766 1_766 ?
O1 Ce1 O2 51.73(15) . . ?
O14 Ce1 O2 83.1(2) . . ?
O11 Ce1 O2 77.6(2) . . ?
O4 Ce1 O2 151.94(17) 1_766 . ?
O3 Ce1 O2 140.60(17) 1_766 . ?
O1 Ce1 O8 78.93(16) . . ?
O14 Ce1 O8 147.0(2) . . ?
O11 Ce1 O8 120.12(19) . . ?
O4 Ce1 O8 77.12(16) 1_766 . ?
O3 Ce1 O8 71.36(16) 1_766 . ?
O2 Ce1 O8 128.07(16) . . ?
O1 Ce1 O10 69.18(16) . . ?
O14 Ce1 O10 135.57(19) . . ?
O11 Ce1 O10 72.04(19) . . ?
O4 Ce1 O10 71.78(15) 1_766 . ?
O3 Ce1 O10 104.35(16) 1_766 . ?
O2 Ce1 O10 113.57(15) . . ?
O8 Ce1 O10 48.55(15) . . ?
O1 Ce1 O6 74.3(2) . . ?
O14 Ce1 O6 112.5(2) . . ?
O11 Ce1 O6 158.8(2) . . ?
O4 Ce1 O6 122.8(2) 1_766 . ?
O3 Ce1 O6 74.5(2) 1_766 . ?
O2 Ce1 O6 82.4(2) . . ?
O8 Ce1 O6 68.0(2) . . ?
O10 Ce1 O6 110.5(2) . . ?
O1 Ce1 O7 101.00(18) . . ?
O14 Ce1 O7 65.75(18) . . ?
O11 Ce1 O7 128.8(2) . . ?
O4 Ce1 O7 116.28(16) 1_766 . ?
O3 Ce1 O7 70.99(17) 1_766 . ?
O2 Ce1 O7 69.87(18) . . ?
O8 Ce1 O7 111.04(16) . . ?
O10 Ce1 O7 157.76(15) . . ?
O6 Ce1 O7 47.4(2) . . ?
O1 Ce1 C1 25.98(18) . . ?
O14 Ce1 C1 108.2(2) . . ?
O11 Ce1 C1 79.92(19) . . ?
O4 Ce1 C1 155.27(16) 1_766 . ?
O3 Ce1 C1 152.86(17) 1_766 . ?
O2 Ce1 C1 25.89(17) . . ?
O8 Ce1 C1 104.28(18) . . ?
O10 Ce1 C1 90.45(17) . . ?
O6 Ce1 C1 79.0(2) . . ?
O7 Ce1 C1 86.65(18) . . ?
O1 Ce1 C44 152.98(18) . 1_766 ?
O14 Ce1 C44 73.0(2) . 1_766 ?
O11 Ce1 C44 101.57(19) . 1_766 ?
O4 Ce1 C44 25.76(17) 1_766 1_766 ?
O3 Ce1 C44 25.89(17) 1_766 1_766 ?
O2 Ce1 C44 154.90(17) . 1_766 ?
O8 Ce1 C44 74.45(17) . 1_766 ?
O10 Ce1 C44 89.41(18) . 1_766 ?
O6 Ce1 C44 99.5(2) . 1_766 ?
O7 Ce1 C44 92.87(19) . 1_766 ?
C1 Ce1 C44 178.38(19) . 1_766 ?
C16 N3 C17 118.7(6) . . ?
C16 N3 Ru02 127.4(4) . . ?
C17 N3 Ru02 113.9(4) . . ?
O4 C44 O3 123.4(6) . . ?
O4 C44 C41 117.4(6) . . ?
O3 C44 C41 119.2(6) . . ?
O4 C44 Ce1 62.2(3) . 1_344 ?
O3 C44 Ce1 61.7(3) . 1_344 ?
C41 C44 Ce1 172.8(5) . 1_344 ?
C3 C2 C7 120.8(6) . . ?
N1 C18 C19 121.3(6) . . ?
N1 C18 C9 115.2(6) . . ?
C19 C18 C9 123.5(6) . . ?
C30 C31 C32 121.0(6) . . ?
C43 C38 C39 118.0(6) . . ?
C43 C38 C30 120.4(6) . . ?
C39 C38 C30 121.6(6) . . ?
C31 C30 C29 117.7(5) . . ?
C31 C30 C38 123.2(6) . . ?
C29 C30 C38 119.0(6) . . ?
C35 C34 C33 118.1(6) . . ?
N3 C17 C13 121.3(6) . . ?
N3 C17 C10 114.9(5) . . ?
C13 C17 C10 123.8(5) . . ?
N4 C33 C34 122.9(6) . . ?
N4 C33 C32 114.8(5) . . ?
C34 C33 C32 122.3(5) . . ?
C13 C14 C15 117.0(7) . . ?
N7 O6 Ce1 98.5(5) . . ?
N8 O10 Ce1 97.2(4) . . ?
N7 O7 Ce1 97.6(5) . . ?
N8 O8 Ce1 97.2(4) . . ?
O9 N8 O10 120.2(6) . . ?
O9 N8 O8 122.8(6) . . ?
O10 N8 O8 117.0(6) . . ?
O5 N7 O7 122.6(9) . . ?
O5 N7 O6 121.0(8) . . ?
O7 N7 O6 116.4(8) . . ?
N10 O14 Ce1 134.3(7) . . ?
N9 O11 Ce1 131.4(5) . . ?
O13 N9 O11 112.1(8) . . ?
O13 N9 O12 113.9(8) . . ?
O11 N9 O12 131.4(8) . . ?
O14 N10 O16 125.3(9) . . ?
O14 N10 O15 118.1(8) . . ?
O16 N10 O15 114.8(8) . . ?

_refine_diff_density_max         4.570
_refine_diff_density_min         -4.215
_refine_diff_density_rms         0.195



