#------------------------------------------------------------------------------
#$Date: 2022-04-13 01:39:58 +0300 (Wed, 13 Apr 2022) $
#$Revision: 274499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7244768
loop_
_publ_author_name
'Yu, Yong-Hui'
'Huang, Sheng-Li'
'Yang, Guo-Yu'
_publ_section_title
;
 [Ru(NꓥNꓥN)2-Ce]-based Framework for Photocatalytic Sulfide
 Oxidation and Hydrogen Production
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00397J
_journal_year                    2022
_chemical_formula_sum            'C44 H28 Ce N10 O16 Ru'
_chemical_formula_weight         1193.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-19 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                107.623(6)
_cell_angle_beta                 105.164(6)
_cell_angle_gamma                95.164(6)
_cell_formula_units_Z            2
_cell_length_a                   12.978(2)
_cell_length_b                   14.050(3)
_cell_length_c                   16.307(3)
_cell_measurement_reflns_used    5425
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.39
_cell_volume                     2688.5(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36544
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.157
_diffrn_reflns_theta_min         1.801
_exptl_absorpt_coefficient_mu    1.189
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_refine_diff_density_max         4.570
_refine_diff_density_min         -4.215
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         15335
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1253P)²+1.1020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9567
_reflns_number_total             15335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00397j2.cif
_cod_data_source_block           yyh_sq
_cod_original_cell_volume        2688.6(8)
_cod_database_code               7244768
_shelx_shelxl_version_number     2018/3
_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'
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 . . .
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'
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) . . ?
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) . ?
