#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:07:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045664.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_7045664
loop_
_publ_author_name
'Viere, Erin J.'
'Kuhn, Ashley E.'
'Roeder, Margaret H.'
'Piro, Nicholas A.'
'Kassel, W. Scott'
'Dudley, Timothy J.'
'Paul, Jared J.'
_publ_section_title
;
 Spectroelectrochemical studies of a ruthenium complex containing the pH
 sensitive 4,4'-dihydroxy-2,2'-bipyridine ligand.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4149
_journal_page_last               4161
_journal_paper_doi               10.1039/c7dt04554a
_journal_volume                  47
_journal_year                    2018
_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
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-11-02 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0979(9)
_cell_length_b                   19.8019(9)
_cell_length_c                   12.9663(6)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.629
_cell_measurement_theta_min      2.368
_cell_volume                     4903.5(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_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)'
_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_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_source                   'sealed tube'
_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_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.111
_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_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0346
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10392
_reflns_number_total             12513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04554a2.cif
_cod_data_source_block           paul058
_cod_depositor_comments          'Adding full bibliography for 7045664.cif.'
_cod_database_code               7045664
_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.
;
_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)
;
_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'
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'
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
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 . .
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) .
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
1 -0.807 -0.113 -0.888 1308.0 322.4
