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#$Date: 2021-05-03 22:24:03 +0300 (Mon, 03 May 2021) $
#$Revision: 264791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518673.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_4518673
loop_
_publ_author_name
'Vereshchuk, Nataliia'
'Holub, Jan'
'Gil-Sepulcre, Marcos'
'Benet-Buchholz, Jordi'
'Llobet, Antoni'
_publ_section_title
;
 Fate of the Molecular Ru--Phosphonate Water Oxidation Catalyst under
 Turnover Conditions
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              5240
_journal_page_last               5247
_journal_paper_doi               10.1021/acscatal.0c05363
_journal_year                    2021
_chemical_formula_sum            'C22 H24 N4 O14 P2 Ru'
_chemical_formula_weight         731.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.261(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8814(11)
_cell_length_b                   18.093(2)
_cell_length_c                   15.1203(17)
_cell_measurement_reflns_used    9144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.41
_cell_volume                     2607.9(5)
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker APEX2 v2014.9-0'
_computing_molecular_graphics
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
  SHELXT V2018/2 (Sheldrick 2018); G.M. Sheldrick (2015)
 "SHELXT - Integrated space-group and crystal-structure
 determination", Acta Cryst., A71, 3-8. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65399
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.161
_diffrn_reflns_theta_min         1.793
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       Block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7415
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+5.0978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6636
_reflns_number_total             7415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c05363_si_002.cif
_cod_data_source_block           mo_bcp27bulk_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518673
_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.
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.34062(2) 0.26368(2) 0.47107(2) 0.00895(5) Uani 1 1 d . . . . .
N1 N 0.30680(17) 0.26230(9) 0.59566(11) 0.0107(3) Uani 1 1 d . . . . .
C1 C 0.4729(2) 0.19763(11) 0.33767(14) 0.0130(4) Uani 1 1 d . . . . .
O1 O 0.24839(17) 0.42664(9) 0.56112(11) 0.0204(3) Uani 1 1 d . . . . .
H1O H 0.251(3) 0.4393(18) 0.618(2) 0.037(9) Uiso 1 1 d . . . . .
P1 P 0.57718(5) 0.16109(3) 0.44710(4) 0.01296(10) Uani 1 1 d . . . . .
N2 N 0.48805(17) 0.33998(9) 0.53750(12) 0.0125(3) Uani 1 1 d . . . . .
P2 P 0.09808(5) 0.17492(3) 0.51153(3) 0.01138(10) Uani 1 1 d . . . . .
C2 C 0.4835(2) 0.17882(12) 0.25044(14) 0.0164(4) Uani 1 1 d . . . . .
H2 H 0.550322 0.143308 0.242737 0.020 Uiso 1 1 calc R U . . .
O2 O 0.0247(2) 0.39794(11) 0.55164(13) 0.0335(4) Uani 1 1 d . . . . .
N3 N 0.37675(17) 0.24769(9) 0.34843(11) 0.0109(3) Uani 1 1 d . . . . .
C3 C 0.3941(2) 0.21316(12) 0.17449(14) 0.0171(4) Uani 1 1 d . . . . .
H3 H 0.401285 0.201963 0.114515 0.021 Uiso 1 1 calc R U . . .
O3 O 0.44106(17) 0.41210(9) 0.35601(11) 0.0203(3) Uani 1 1 d . . . . .
H3O H 0.446(4) 0.419(2) 0.298(2) 0.045(10) Uiso 1 1 d . . . . .
N4 N 0.19789(17) 0.33648(9) 0.39325(11) 0.0117(3) Uani 1 1 d . . . . .
C4 C 0.2947(2) 0.26365(12) 0.18662(14) 0.0158(4) Uani 1 1 d . . . . .
H4 H 0.233135 0.286988 0.135265 0.019 Uiso 1 1 calc R U . . .
O4 O 0.6659(2) 0.38452(14) 0.37444(13) 0.0402(5) Uani 1 1 d . . . . .
C5 C 0.2866(2) 0.27963(11) 0.27549(13) 0.0123(4) Uani 1 1 d . . . . .
O5 O 0.48979(15) 0.17720(8) 0.51390(10) 0.0142(3) Uani 1 1 d . . . . .
C6 C 0.1869(2) 0.33058(11) 0.30070(13) 0.0128(4) Uani 1 1 d . . . . .
O6 O 0.72197(16) 0.19198(10) 0.46975(11) 0.0213(3) Uani 1 1 d . . . . .
C7 C 0.0904(2) 0.37152(12) 0.23528(15) 0.0177(4) Uani 1 1 d . . . . .
H7 H 0.086605 0.366711 0.172114 0.021 Uiso 1 1 calc R U . . .
O7 O 0.57868(18) 0.07460(9) 0.43383(12) 0.0212(3) Uani 1 1 d . . . . .
H7O H 0.662(4) 0.062(2) 0.429(3) 0.062(12) Uiso 1 1 d . . . . .
O8 O 0.18656(14) 0.17606(8) 0.44256(9) 0.0122(3) Uani 1 1 d . . . . .
C8 C 0.0002(2) 0.41921(13) 0.26298(16) 0.0219(4) Uani 1 1 d . . . . .
H8 H -0.067148 0.447072 0.219228 0.026 Uiso 1 1 calc R U . . .
O9 O 0.04769(15) 0.10067(8) 0.53424(10) 0.0162(3) Uani 1 1 d . . . . .
C9 C 0.0097(2) 0.42558(13) 0.35559(16) 0.0214(4) Uani 1 1 d . . . . .
H9 H -0.051878 0.457598 0.376146 0.026 Uiso 1 1 calc R U . . .
O10 O -0.02716(16) 0.22984(9) 0.47802(10) 0.0158(3) Uani 1 1 d . . . . .
H100 H -0.106(4) 0.207(2) 0.477(3) 0.063(12) Uiso 1 1 d . . . . .
C10 C 0.1100(2) 0.38488(11) 0.41833(14) 0.0152(4) Uani 1 1 d . . . . .
C11 C 0.1226(2) 0.40104(11) 0.51830(15) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.2102(2) 0.21596(11) 0.61432(13) 0.0119(3) Uani 1 1 d . . . . .
C13 C 0.2073(2) 0.20174(12) 0.70376(14) 0.0152(4) Uani 1 1 d . . . . .
H13 H 0.140139 0.168625 0.716349 0.018 Uiso 1 1 calc R U . . .
C14 C 0.3047(2) 0.23685(13) 0.77514(14) 0.0176(4) Uani 1 1 d . . . . .
H14 H 0.303707 0.228300 0.836952 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4032(2) 0.28435(12) 0.75529(14) 0.0164(4) Uani 1 1 d . . . . .
H15 H 0.470005 0.308577 0.803279 0.020 Uiso 1 1 calc R U . . .
C16 C 0.4027(2) 0.29609(11) 0.66390(13) 0.0126(4) Uani 1 1 d . . . . .
C17 C 0.5014(2) 0.34243(11) 0.63056(14) 0.0131(4) Uani 1 1 d . . . . .
C18 C 0.5996(2) 0.38702(12) 0.69014(14) 0.0158(4) Uani 1 1 d . . . . .
H18 H 0.603693 0.388153 0.753608 0.019 Uiso 1 1 calc R U . . .
C19 C 0.6909(2) 0.42956(12) 0.65632(16) 0.0193(4) Uani 1 1 d . . . . .
H19 H 0.759323 0.459763 0.695997 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6800(2) 0.42708(12) 0.56301(15) 0.0178(4) Uani 1 1 d . . . . .
H20 H 0.742750 0.454900 0.538063 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5767(2) 0.38354(11) 0.50608(14) 0.0141(4) Uani 1 1 d . . . . .
C22 C 0.5652(2) 0.39044(12) 0.40480(15) 0.0170(4) Uani 1 1 d . . . . .
O1W O 0.82207(17) 0.03059(9) 0.41579(11) 0.0208(3) Uani 1 1 d D . . . .
H1WA H 0.886(3) 0.0586(13) 0.447(2) 0.050(11) Uiso 1 1 d D . . . .
H1WB H 0.849(3) -0.0133(7) 0.432(2) 0.048(10) Uiso 1 1 d D . . . .
O2W O 0.4241(2) 0.44022(11) 0.18204(12) 0.0272(4) Uani 1 1 d . . . . .
H2WA H 0.362(4) 0.467(2) 0.162(3) 0.046(11) Uiso 1 1 d . . . . .
H2WB H 0.458(4) 0.424(2) 0.141(3) 0.044(10) Uiso 1 1 d . . . . .
O3W O 0.22232(19) 0.54037(10) 0.11066(13) 0.0257(4) Uani 1 1 d . . . . .
H3WA H 0.246(4) 0.582(2) 0.082(3) 0.055(11) Uiso 1 1 d . . . . .
H3WB H 0.133(4) 0.5344(19) 0.089(2) 0.037(9) Uiso 1 1 d . . . . .
O4W O 0.2873(2) 0.47826(12) 0.72670(13) 0.0354(5) Uani 1 1 d D . . . .
H4WA H 0.344(3) 0.5137(14) 0.728(2) 0.053 Uiso 1 1 d D U . . .
H4WB H 0.305(4) 0.4621(18) 0.7814(11) 0.053 Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
N1 Ru1 N3 170.93(7) . . ?
N1 Ru1 N4 106.71(7) . . ?
N3 Ru1 N4 79.93(7) . . ?
N1 Ru1 N2 79.72(7) . . ?
N3 Ru1 N2 105.81(7) . . ?
N4 Ru1 N2 98.03(7) . . ?
N1 Ru1 O5 88.75(6) . . ?
N3 Ru1 O5 84.12(6) . . ?
N4 Ru1 O5 163.58(6) . . ?
N2 Ru1 O5 90.00(6) . . ?
N1 Ru1 O8 83.98(6) . . ?
N3 Ru1 O8 89.84(6) . . ?
N4 Ru1 O8 90.84(6) . . ?
N2 Ru1 O8 163.10(6) . . ?
O5 Ru1 O8 85.22(6) . . ?
C16 N1 C12 120.85(17) . . ?
C16 N1 Ru1 117.18(13) . . ?
C12 N1 Ru1 120.39(13) . . ?
N3 C1 C2 120.53(18) . . ?
N3 C1 P1 112.32(14) . . ?
C2 C1 P1 127.14(16) . . ?
O6 P1 O5 117.04(9) . . ?
O6 P1 O7 111.14(10) . . ?
O5 P1 O7 107.50(9) . . ?
O6 P1 C1 110.55(9) . . ?
O5 P1 C1 104.39(9) . . ?
O7 P1 C1 105.40(9) . . ?
C21 N2 C17 116.24(17) . . ?
C21 N2 Ru1 131.07(14) . . ?
C17 N2 Ru1 112.56(13) . . ?
O9 P2 O8 116.85(9) . . ?
O9 P2 O10 111.12(9) . . ?
O8 P2 O10 108.46(8) . . ?
O9 P2 C12 109.54(9) . . ?
O8 P2 C12 104.43(9) . . ?
O10 P2 C12 105.68(9) . . ?
C1 C2 C3 118.72(19) . . ?
C5 N3 C1 121.40(17) . . ?
C5 N3 Ru1 117.03(13) . . ?
C1 N3 Ru1 120.71(13) . . ?
C4 C3 C2 120.04(19) . . ?
C10 N4 C6 116.65(17) . . ?
C10 N4 Ru1 130.28(14) . . ?
C6 N4 Ru1 112.95(13) . . ?
C3 C4 C5 119.00(19) . . ?
N3 C5 C4 120.25(18) . . ?
N3 C5 C6 113.53(17) . . ?
C4 C5 C6 126.21(18) . . ?
P1 O5 Ru1 114.06(8) . . ?
N4 C6 C7 122.42(19) . . ?
N4 C6 C5 115.60(17) . . ?
C7 C6 C5 121.96(19) . . ?
C8 C7 C6 119.5(2) . . ?
P2 O8 Ru1 111.93(8) . . ?
C7 C8 C9 118.7(2) . . ?
C8 C9 C10 119.6(2) . . ?
N4 C10 C9 123.07(19) . . ?
N4 C10 C11 120.95(18) . . ?
C9 C10 C11 115.88(19) . . ?
O2 C11 O1 124.4(2) . . ?
O2 C11 C10 123.1(2) . . ?
O1 C11 C10 112.06(18) . . ?
N1 C12 C13 121.01(18) . . ?
N1 C12 P2 112.34(14) . . ?
C13 C12 P2 126.60(16) . . ?
C12 C13 C14 118.92(19) . . ?
C15 C14 C13 119.62(19) . . ?
C14 C15 C16 119.21(18) . . ?
N1 C16 C15 120.38(18) . . ?
N1 C16 C17 113.05(17) . . ?
C15 C16 C17 126.55(18) . . ?
N2 C17 C18 122.80(19) . . ?
N2 C17 C16 115.90(17) . . ?
C18 C17 C16 121.28(19) . . ?
C19 C18 C17 119.6(2) . . ?
C18 C19 C20 118.37(19) . . ?
C19 C20 C21 119.6(2) . . ?
N2 C21 C20 123.30(19) . . ?
N2 C21 C22 121.39(18) . . ?
C20 C21 C22 115.26(18) . . ?
O4 C22 O3 123.7(2) . . ?
O4 C22 C21 122.0(2) . . ?
O3 C22 C21 113.84(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.9982(16) . ?
Ru1 N3 1.9995(17) . ?
Ru1 N4 2.0579(16) . ?
Ru1 N2 2.0656(17) . ?
Ru1 O5 2.1302(14) . ?
Ru1 O8 2.1612(14) . ?
N1 C16 1.350(2) . ?
N1 C12 1.355(3) . ?
C1 N3 1.353(3) . ?
C1 C2 1.393(3) . ?
C1 P1 1.827(2) . ?
O1 C11 1.325(3) . ?
P1 O6 1.4896(16) . ?
P1 O5 1.5197(15) . ?
P1 O7 1.5783(17) . ?
N2 C21 1.354(3) . ?
N2 C17 1.379(3) . ?
P2 O9 1.5035(15) . ?
P2 O8 1.5271(15) . ?
P2 O10 1.5639(15) . ?
P2 C12 1.813(2) . ?
C2 C3 1.397(3) . ?
O2 C11 1.204(3) . ?
N3 C5 1.352(2) . ?
C3 C4 1.388(3) . ?
O3 C22 1.314(3) . ?
N4 C10 1.356(3) . ?
N4 C6 1.379(3) . ?
C4 C5 1.397(3) . ?
O4 C22 1.205(3) . ?
C5 C6 1.471(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.382(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.512(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.397(3) . ?
C16 C17 1.472(3) . ?
C17 C18 1.394(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.511(3) . ?
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
N3 C1 P1 O6 -106.78(15) . . . . ?
C2 C1 P1 O6 73.7(2) . . . . ?
N3 C1 P1 O5 19.91(16) . . . . ?
C2 C1 P1 O5 -159.65(18) . . . . ?
N3 C1 P1 O7 133.04(15) . . . . ?
C2 C1 P1 O7 -46.5(2) . . . . ?
N3 C1 C2 C3 0.6(3) . . . . ?
P1 C1 C2 C3 -179.83(16) . . . . ?
C2 C1 N3 C5 1.5(3) . . . . ?
P1 C1 N3 C5 -178.12(14) . . . . ?
C2 C1 N3 Ru1 170.60(15) . . . . ?
P1 C1 N3 Ru1 -8.99(19) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C1 N3 C5 C4 -2.7(3) . . . . ?
Ru1 N3 C5 C4 -172.17(15) . . . . ?
C1 N3 C5 C6 178.01(17) . . . . ?
Ru1 N3 C5 C6 8.5(2) . . . . ?
C3 C4 C5 N3 1.7(3) . . . . ?
C3 C4 C5 C6 -179.06(19) . . . . ?
O6 P1 O5 Ru1 100.97(11) . . . . ?
O7 P1 O5 Ru1 -133.18(9) . . . . ?
C1 P1 O5 Ru1 -21.57(11) . . . . ?
C10 N4 C6 C7 -0.4(3) . . . . ?
Ru1 N4 C6 C7 176.05(16) . . . . ?
C10 N4 C6 C5 177.99(17) . . . . ?
Ru1 N4 C6 C5 -5.6(2) . . . . ?
N3 C5 C6 N4 -1.6(2) . . . . ?
C4 C5 C6 N4 179.10(19) . . . . ?
N3 C5 C6 C7 176.74(18) . . . . ?
C4 C5 C6 C7 -2.5(3) . . . . ?
N4 C6 C7 C8 -1.0(3) . . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
O9 P2 O8 Ru1 -147.67(8) . . . . ?
O10 P2 O8 Ru1 85.83(9) . . . . ?
C12 P2 O8 Ru1 -26.52(10) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C6 N4 C10 C9 2.0(3) . . . . ?
Ru1 N4 C10 C9 -173.67(16) . . . . ?
C6 N4 C10 C11 -174.12(18) . . . . ?
Ru1 N4 C10 C11 10.2(3) . . . . ?
C8 C9 C10 N4 -2.2(3) . . . . ?
C8 C9 C10 C11 174.1(2) . . . . ?
N4 C10 C11 O2 -128.8(2) . . . . ?
C9 C10 C11 O2 54.8(3) . . . . ?
N4 C10 C11 O1 58.2(3) . . . . ?
C9 C10 C11 O1 -118.1(2) . . . . ?
C16 N1 C12 C13 -0.2(3) . . . . ?
Ru1 N1 C12 C13 165.06(15) . . . . ?
C16 N1 C12 P2 -177.72(14) . . . . ?
Ru1 N1 C12 P2 -12.45(19) . . . . ?
O9 P2 C12 N1 151.67(14) . . . . ?
O8 P2 C12 N1 25.78(16) . . . . ?
O10 P2 C12 N1 -88.55(15) . . . . ?
O9 P2 C12 C13 -25.7(2) . . . . ?
O8 P2 C12 C13 -151.57(18) . . . . ?
O10 P2 C12 C13 94.11(19) . . . . ?
N1 C12 C13 C14 0.9(3) . . . . ?
P2 C12 C13 C14 178.05(16) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C12 N1 C16 C15 -0.6(3) . . . . ?
Ru1 N1 C16 C15 -166.35(15) . . . . ?
C12 N1 C16 C17 178.22(17) . . . . ?
Ru1 N1 C16 C17 12.5(2) . . . . ?
C14 C15 C16 N1 0.7(3) . . . . ?
C14 C15 C16 C17 -178.0(2) . . . . ?
C21 N2 C17 C18 0.2(3) . . . . ?
Ru1 N2 C17 C18 176.63(16) . . . . ?
C21 N2 C17 C16 178.78(17) . . . . ?
Ru1 N2 C17 C16 -4.8(2) . . . . ?
N1 C16 C17 N2 -4.6(3) . . . . ?
C15 C16 C17 N2 174.13(19) . . . . ?
N1 C16 C17 C18 173.94(18) . . . . ?
C15 C16 C17 C18 -7.3(3) . . . . ?
N2 C17 C18 C19 -1.8(3) . . . . ?
C16 C17 C18 C19 179.76(19) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C17 N2 C21 C20 2.2(3) . . . . ?
Ru1 N2 C21 C20 -173.40(15) . . . . ?
C17 N2 C21 C22 -175.13(18) . . . . ?
Ru1 N2 C21 C22 9.3(3) . . . . ?
C19 C20 C21 N2 -3.1(3) . . . . ?
C19 C20 C21 C22 174.4(2) . . . . ?
N2 C21 C22 O4 -131.7(2) . . . . ?
C20 C21 C22 O4 50.8(3) . . . . ?
N2 C21 C22 O3 56.2(3) . . . . ?
C20 C21 C22 O3 -121.3(2) . . . . ?
