# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_paul058
_database_code_depnum_ccdc_archive 'CCDC 1583543'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ce N6 O18, C32 H28 N6 O2 Ru'
_chemical_formula_sum            'C32 H28 Ce N12 O20 Ru'
_chemical_formula_weight         1141.85
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   19.0979(9)
_cell_length_b                   19.8019(9)
_cell_length_c                   12.9663(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4903.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.629
_cell_measurement_theta_min      2.368
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.7337.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            382827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         37.039
_diffrn_reflns_theta_min         1.877
_diffrn_ambient_temperature      100.
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10392
_reflns_number_total             12513
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         12513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+7.8163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          
;
Solvent mask applied to treat a disordered solvent void.
Void is 1308 Α^3 and contains ~322 electrons
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C8(H8), C1AA(H1AA), C0AA(H0AA), C17(H17), C15(H15), C16(H16),
 C14(H14), C11(H11), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ce1 Ce 0.91971(2) 0.2500 0.2500 0.01981(3) Uani 1 2 d S T P . .
Ru1 Ru 0.7500 0.5000 0.55535(2) 0.01443(3) Uani 1 2 d S T P . .
O1 O 0.65744(8) 0.33257(7) 0.18104(10) 0.0283(3) Uani 1 1 d . . . . .
N3 N 0.77385(7) 0.56971(6) 0.66879(9) 0.01636(19) Uani 1 1 d . . . . .
O8 O 1.00725(7) 0.33097(7) 0.34929(11) 0.0275(3) Uani 1 1 d . . . . .
O3 O 0.86348(7) 0.36485(8) 0.30265(12) 0.0304(3) Uani 1 1 d . . . . .
O9 O 1.03236(7) 0.22533(7) 0.36057(12) 0.0305(3) Uani 1 1 d . . . . .
N2 N 0.85612(7) 0.48460(7) 0.57174(10) 0.0178(2) Uani 1 1 d . . . . .
N1 N 0.73017(7) 0.43702(6) 0.43285(9) 0.01555(19) Uani 1 1 d . . . . .
O6 O 0.80798(8) 0.22662(9) 0.35833(13) 0.0346(3) Uani 1 1 d . . . . .
O2 O 0.93063(9) 0.37031(8) 0.16868(13) 0.0351(3) Uani 1 1 d . . . . .
O7 O 0.79386(10) 0.24742(11) 0.52191(14) 0.0471(5) Uani 1 1 d . . . . .
O5 O 0.89551(9) 0.26156(10) 0.44882(12) 0.0373(3) Uani 1 1 d . . . . .
O10 O 1.09388(9) 0.29847(10) 0.44573(13) 0.0401(4) Uani 1 1 d . . . . .
O4 O 0.89158(9) 0.46275(8) 0.23821(17) 0.0443(4) Uani 1 1 d . . . . .
N4 N 0.89490(8) 0.40098(9) 0.23670(14) 0.0298(3) Uani 1 1 d . . . . .
C5 C 0.71491(8) 0.43209(7) 0.24925(11) 0.0171(2) Uani 1 1 d . . . . .
H2AA H 0.7202 0.4526 0.1835 0.021 Uiso 1 1 calc R . . . .
N6 N 1.04534(8) 0.28507(9) 0.38669(13) 0.0277(3) Uani 1 1 d . . . . .
N5 N 0.83142(10) 0.24513(10) 0.44499(14) 0.0328(3) Uani 1 1 d . . . . .
C6 C 0.73592(7) 0.46530(7) 0.33787(10) 0.0145(2) Uani 1 1 d . . . . .
C13 C 0.84140(8) 0.56977(7) 0.70100(11) 0.0177(2) Uani 1 1 d . . . . .
C8 C 0.89367(9) 0.43762(9) 0.52089(13) 0.0230(3) Uani 1 1 d . . . . .
H8 H 0.8728 0.4144 0.4646 0.028 Uiso 1 1 calc R . . . .
C4 C 0.68579(8) 0.36785(8) 0.25844(12) 0.0187(2) Uani 1 1 d . . . . .
C3 C 0.68315(9) 0.33752(8) 0.35585(12) 0.0217(3) Uani 1 1 d . . . . .
H1AA H 0.6663 0.2927 0.3634 0.026 Uiso 1 1 calc R . . . .
C2 C 0.70518(9) 0.37335(8) 0.44004(12) 0.0208(3) Uani 1 1 d . . . . .
H0AA H 0.7028 0.3527 0.5061 0.025 Uiso 1 1 calc R . . . .
C17 C 0.72867(9) 0.61465(8) 0.70882(13) 0.0220(3) Uani 1 1 d . . . . .
H17 H 0.6813 0.6140 0.6867 0.026 Uiso 1 1 calc R . . . .
C15 C 0.81824(10) 0.66280(9) 0.81402(12) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.8336 0.6953 0.8630 0.028 Uiso 1 1 calc R . . . .
C12 C 0.88641(8) 0.51945(8) 0.65088(12) 0.0187(2) Uani 1 1 d . . . . .
C16 C 0.74929(10) 0.66192(9) 0.78150(13) 0.0237(3) Uani 1 1 d . . . . .
H16 H 0.7165 0.6933 0.8086 0.028 Uiso 1 1 calc R . . . .
C14 C 0.86479(9) 0.61577(9) 0.77427(13) 0.0227(3) Uani 1 1 d . . . . .
H14 H 0.9121 0.6150 0.7968 0.027 Uiso 1 1 calc R . . . .
C11 C 0.95468(9) 0.50585(9) 0.68104(13) 0.0240(3) Uani 1 1 d . . . . .
H11 H 0.9753 0.5302 0.7364 0.029 Uiso 1 1 calc R . . . .
C9 C 0.96178(10) 0.42224(10) 0.54852(15) 0.0280(3) Uani 1 1 d . . . . .
H9 H 0.9872 0.3885 0.5122 0.034 Uiso 1 1 calc R . . . .
C10 C 0.99250(10) 0.45660(10) 0.62989(16) 0.0296(3) Uani 1 1 d . . . . .
H10 H 1.0391 0.4464 0.6503 0.036 Uiso 1 1 calc R . . . .
C7 C 0.65948(17) 0.36157(13) 0.07930(16) 0.0456(6) Uani 1 1 d . . . . .
H7A H 0.6335 0.3326 0.0314 0.068 Uiso 1 1 calc GR . . . .
H7B H 0.7082 0.3653 0.0564 0.068 Uiso 1 1 calc GR . . . .
H7C H 0.6381 0.4065 0.0808 0.068 Uiso 1 1 calc GR . . . .


_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
Ce1 O8 2.6501(13) . ?
Ce1 O8 2.6501(13) 4 ?
Ce1 O3 2.6061(14) . ?
Ce1 O3 2.6062(14) 4 ?
Ce1 O9 2.6309(14) . ?
Ce1 O9 2.6309(14) 4 ?
Ce1 O6 2.5962(15) . ?
Ce1 O6 2.5961(15) 4 ?
Ce1 O2 2.6136(17) 4 ?
Ce1 O2 2.6136(17) . ?
Ce1 O5 2.6290(16) . ?
Ce1 O5 2.6290(16) 4 ?
Ru1 N3 2.0680(12) 2_665 ?
Ru1 N3 2.0680(12) . ?
Ru1 N2 2.0605(14) 2_665 ?
Ru1 N2 2.0605(14) . ?
Ru1 N1 2.0547(12) 2_665 ?
Ru1 N1 2.0546(12) . ?
O1 C4 1.3373(19) . ?
O1 C7 1.439(3) . ?
N3 C13 1.356(2) . ?
N3 C17 1.344(2) . ?
O8 N6 1.261(2) . ?
O3 N4 1.266(3) . ?
O9 N6 1.255(2) . ?
N2 C8 1.347(2) . ?
N2 C12 1.365(2) . ?
N1 C6 1.3573(18) . ?
N1 C2 1.3513(19) . ?
O6 N5 1.264(3) . ?
O2 N4 1.270(2) . ?
O7 N5 1.229(2) . ?
O5 N5 1.267(3) . ?
O10 N6 1.231(2) . ?
O4 N4 1.225(2) . ?
C5 H2AA 0.9500 . ?
C5 C6 1.383(2) . ?
C5 C4 1.393(2) . ?
C6 C6 1.476(3) 2_665 ?
C13 C12 1.468(2) . ?
C13 C14 1.390(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C4 C3 1.400(2) . ?
C3 H1AA 0.9500 . ?
C3 C2 1.368(2) . ?
C2 H0AA 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C15 C14 1.387(2) . ?
C12 C11 1.388(2) . ?
C16 H16 0.9500 . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
O8 Ce1 O8 101.77(6) 4 . ?
O3 Ce1 O8 66.72(4) . . ?
O3 Ce1 O8 156.23(5) 4 . ?
O3 Ce1 O8 156.23(5) . 4 ?
O3 Ce1 O8 66.72(4) 4 4 ?
O3 Ce1 O3 131.33(6) . 4 ?
O3 Ce1 O9 110.87(4) 4 4 ?
O3 Ce1 O9 108.52(5) 4 . ?
O3 Ce1 O9 110.87(4) . . ?
O3 Ce1 O9 108.52(5) . 4 ?
O3 Ce1 O2 136.27(5) 4 . ?
O3 Ce1 O2 136.27(5) . 4 ?
O3 Ce1 O2 48.93(5) . . ?
O3 Ce1 O2 48.94(5) 4 4 ?
O3 Ce1 O5 105.10(5) 4 . ?
O3 Ce1 O5 66.09(5) 4 4 ?
O3 Ce1 O5 66.09(5) . . ?
O3 Ce1 O5 105.09(5) . 4 ?
O9 Ce1 O8 68.69(4) 4 . ?
O9 Ce1 O8 48.07(4) 4 4 ?
O9 Ce1 O8 68.69(4) . 4 ?
O9 Ce1 O8 48.07(4) . . ?
O9 Ce1 O9 70.29(7) . 4 ?
O6 Ce1 O8 132.33(5) . 4 ?
O6 Ce1 O8 111.32(5) 4 4 ?
O6 Ce1 O8 111.32(5) . . ?
O6 Ce1 O8 132.33(5) 4 . ?
O6 Ce1 O3 69.36(5) . 4 ?
O6 Ce1 O3 71.05(5) 4 4 ?
O6 Ce1 O3 71.05(5) . . ?
O6 Ce1 O3 69.36(5) 4 . ?
O6 Ce1 O9 179.47(5) 4 . ?
O6 Ce1 O9 110.13(5) . . ?
O6 Ce1 O9 179.47(5) . 4 ?
O6 Ce1 O9 110.13(5) 4 4 ?
O6 Ce1 O6 69.45(8) 4 . ?
O6 Ce1 O2 71.62(5) 4 . ?
O6 Ce1 O2 71.62(5) . 4 ?
O6 Ce1 O2 116.51(5) 4 4 ?
O6 Ce1 O2 116.51(5) . . ?
O6 Ce1 O5 111.75(5) 4 . ?
O6 Ce1 O5 111.74(5) . 4 ?
O6 Ce1 O5 48.74(5) 4 4 ?
O6 Ce1 O5 48.74(5) . . ?
O2 Ce1 O8 107.77(5) 4 . ?
O2 Ce1 O8 66.06(5) 4 4 ?
O2 Ce1 O8 66.06(5) . . ?
O2 Ce1 O8 107.77(5) . 4 ?
O2 Ce1 O9 62.98(5) . 4 ?
O2 Ce1 O9 108.90(5) . . ?
O2 Ce1 O9 62.98(5) 4 . ?
O2 Ce1 O9 108.90(5) 4 4 ?
O2 Ce1 O2 170.85(7) 4 . ?
O2 Ce1 O5 109.28(5) . . ?
O2 Ce1 O5 72.41(6) 4 . ?
O2 Ce1 O5 109.29(5) 4 4 ?
O2 Ce1 O5 72.41(6) . 4 ?
O5 Ce1 O8 65.29(5) . . ?
O5 Ce1 O8 129.79(5) . 4 ?
O5 Ce1 O8 129.79(5) 4 . ?
O5 Ce1 O8 65.29(5) 4 4 ?
O5 Ce1 O9 131.45(5) 4 . ?
O5 Ce1 O9 68.01(5) . . ?
O5 Ce1 O9 131.45(5) . 4 ?
O5 Ce1 O9 68.01(5) 4 4 ?
O5 Ce1 O5 159.75(7) . 4 ?
N3 Ru1 N3 89.32(7) . 2_665 ?
N2 Ru1 N3 78.98(5) 2_665 2_665 ?
N2 Ru1 N3 78.98(5) . . ?
N2 Ru1 N3 92.55(5) 2_665 . ?
N2 Ru1 N3 92.55(5) . 2_665 ?
N2 Ru1 N2 168.16(7) 2_665 . ?
N1 Ru1 N3 174.63(5) 2_665 2_665 ?
N1 Ru1 N3 174.63(5) . . ?
N1 Ru1 N3 95.98(5) . 2_665 ?
N1 Ru1 N3 95.98(5) 2_665 . ?
N1 Ru1 N2 89.33(5) 2_665 . ?
N1 Ru1 N2 99.86(5) 2_665 2_665 ?
N1 Ru1 N2 99.86(5) . . ?
N1 Ru1 N2 89.33(5) . 2_665 ?
N1 Ru1 N1 78.74(7) . 2_665 ?
C4 O1 C7 117.93(15) . . ?
C13 N3 Ru1 115.42(10) . . ?
C17 N3 Ru1 125.12(11) . . ?
C17 N3 C13 119.42(13) . . ?
N6 O8 Ce1 96.59(10) . . ?
N4 O3 Ce1 96.94(10) . . ?
N6 O9 Ce1 97.68(11) . . ?
C8 N2 Ru1 125.13(11) . . ?
C8 N2 C12 119.44(14) . . ?
C12 N2 Ru1 114.79(10) . . ?
C6 N1 Ru1 115.85(9) . . ?
C2 N1 Ru1 125.32(10) . . ?
C2 N1 C6 118.43(12) . . ?
N5 O6 Ce1 97.94(11) . . ?
N4 O2 Ce1 96.48(12) . . ?
N5 O5 Ce1 96.26(12) . . ?
O3 N4 O2 116.98(17) . . ?
O4 N4 O3 121.92(19) . . ?
O4 N4 O2 121.1(2) . . ?
C6 C5 H2AA 120.7 . . ?
C6 C5 C4 118.60(13) . . ?
C4 C5 H2AA 120.7 . . ?
O9 N6 O8 117.47(15) . . ?
O10 N6 O8 121.21(17) . . ?
O10 N6 O9 121.31(18) . . ?
O6 N5 O5 116.83(17) . . ?
O7 N5 O6 121.7(2) . . ?
O7 N5 O5 121.5(2) . . ?
N1 C6 C5 122.27(13) . . ?
N1 C6 C6 114.44(8) . 2_665 ?
C5 C6 C6 123.26(8) . 2_665 ?
N3 C13 C12 114.85(13) . . ?
N3 C13 C14 121.13(14) . . ?
C14 C13 C12 124.01(15) . . ?
N2 C8 H8 119.1 . . ?
N2 C8 C9 121.73(15) . . ?
C9 C8 H8 119.1 . . ?
O1 C4 C5 125.05(14) . . ?
O1 C4 C3 116.01(14) . . ?
C5 C4 C3 118.90(13) . . ?
C4 C3 H1AA 120.4 . . ?
C2 C3 C4 119.10(14) . . ?
C2 C3 H1AA 120.4 . . ?
N1 C2 C3 122.51(14) . . ?
N1 C2 H0AA 118.7 . . ?
C3 C2 H0AA 118.7 . . ?
N3 C17 H17 119.1 . . ?
N3 C17 C16 121.85(16) . . ?
C16 C17 H17 119.1 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.25(15) . . ?
C14 C15 H15 120.4 . . ?
N2 C12 C13 115.33(14) . . ?
N2 C12 C11 120.79(14) . . ?
C11 C12 C13 123.87(14) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.12(15) . . ?
C15 C16 H16 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.22(16) . . ?
C15 C14 H14 120.4 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.50(16) . . ?
C10 C11 H11 120.3 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.16(16) . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 119.36(17) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O8 N6 O9 4.31(17) . . . . ?
Ce1 O8 N6 O10 -176.43(16) . . . . ?
Ce1 O3 N4 O2 8.22(17) . . . . ?
Ce1 O3 N4 O4 -171.40(16) . . . . ?
Ce1 O9 N6 O8 -4.35(17) . . . . ?
Ce1 O9 N6 O10 176.39(16) . . . . ?
Ce1 O6 N5 O7 174.83(18) . . . . ?
Ce1 O6 N5 O5 -4.8(2) . . . . ?
Ce1 O2 N4 O3 -8.19(17) . . . . ?
Ce1 O2 N4 O4 171.43(16) . . . . ?
Ce1 O5 N5 O6 4.8(2) . . . . ?
Ce1 O5 N5 O7 -174.91(18) . . . . ?
Ru1 N3 C13 C12 -0.86(16) . . . . ?
Ru1 N3 C13 C14 177.70(12) . . . . ?
Ru1 N3 C17 C16 -177.04(13) . . . . ?
Ru1 N2 C8 C9 -168.51(14) . . . . ?
Ru1 N2 C12 C13 -9.02(17) . . . . ?
Ru1 N2 C12 C11 169.72(13) . . . . ?
Ru1 N1 C6 C5 -170.88(11) . . . . ?
Ru1 N1 C6 C6 7.22(19) . . . 2_665 ?
Ru1 N1 C2 C3 169.93(13) . . . . ?
O1 C4 C3 C2 -173.92(16) . . . . ?
N3 C13 C12 N2 6.5(2) . . . . ?
N3 C13 C12 C11 -172.16(15) . . . . ?
N3 C13 C14 C15 -0.7(2) . . . . ?
N3 C17 C16 C15 -0.2(3) . . . . ?
N2 C8 C9 C10 -0.8(3) . . . . ?
N2 C12 C11 C10 0.3(3) . . . . ?
C5 C4 C3 C2 4.0(2) . . . . ?
C6 N1 C2 C3 -2.5(2) . . . . ?
C6 C5 C4 O1 173.53(15) . . . . ?
C6 C5 C4 C3 -4.2(2) . . . . ?
C13 N3 C17 C16 0.8(2) . . . . ?
C13 C12 C11 C10 178.93(17) . . . . ?
C8 N2 C12 C13 179.66(14) . . . . ?
C8 N2 C12 C11 -1.6(2) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C4 C5 C6 N1 1.1(2) . . . . ?
C4 C5 C6 C6 -176.82(16) . . . 2_665 ?
C4 C3 C2 N1 -0.6(3) . . . . ?
C2 N1 C6 C5 2.3(2) . . . . ?
C2 N1 C6 C6 -179.65(16) . . . 2_665 ?
C17 N3 C13 C12 -178.93(14) . . . . ?
C17 N3 C13 C14 -0.4(2) . . . . ?
C12 N2 C8 C9 1.8(3) . . . . ?
C12 C13 C14 C15 177.69(15) . . . . ?
C12 C11 C10 C9 0.8(3) . . . . ?
C16 C15 C14 C13 1.4(3) . . . . ?
C14 C13 C12 N2 -171.98(15) . . . . ?
C14 C13 C12 C11 9.3(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C7 O1 C4 C5 2.7(3) . . . . ?
C7 O1 C4 C3 -179.5(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.807 -0.113 -0.888 1308.0 322.4 ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 
'Mounted in NVH imersion oil on a nylon fiber.'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
