# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Momoka2
_database_code_depnum_ccdc_archive 'CCDC 1881732'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Kotani'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H25 F12 N5 O P2 Ru'
_chemical_formula_weight         778.49

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.0227(16)
_cell_length_b                   17.867(4)
_cell_length_c                   10.601(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.214(2)
_cell_angle_gamma                90
_cell_volume                     1434.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6554
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.29

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.921
_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      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoKa
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8273
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         28.644
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3452
_reflns_number_gt                3302
_reflns_threshold_expression     'I > 2?s(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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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/[?s²(Fo²)+(0.0281P)²+0.9532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3452
_refine_ls_number_parameters     271
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_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
Ru1 Ru 0.44538(2) 0.250000 0.37548(2) 0.01610(6) Uani 1 2 d S T P . .
P1 P 0.48254(6) 0.41649(3) 0.79256(4) 0.02917(11) Uani 1 1 d D . . . .
F1 F 0.5667(17) 0.4286(8) 0.9485(10) 0.0448(18) Uani 0.636(15) 1 d . . P A 1
F2 F 0.6168(9) 0.3559(4) 0.7973(8) 0.101(3) Uani 0.636(15) 1 d . . P A 1
F3 F 0.3384(6) 0.3609(4) 0.8066(6) 0.0583(13) Uani 0.636(15) 1 d . . P A 1
F4 F 0.3490(7) 0.4864(2) 0.7810(4) 0.0450(9) Uani 0.636(15) 1 d D . P A 1
F5 F 0.6170(4) 0.4790(2) 0.7641(5) 0.0401(9) Uani 0.636(15) 1 d D . P A 1
F6 F 0.381(3) 0.4069(13) 0.6316(11) 0.042(3) Uani 0.636(15) 1 d . . P A 1
F7 F 0.576(3) 0.4122(14) 0.9506(15) 0.047(4) Uani 0.364(15) 1 d D . P A 2
F8 F 0.6162(9) 0.3485(3) 0.7725(9) 0.0362(15) Uani 0.364(15) 1 d D . P A 2
F9 F 0.378(2) 0.3404(11) 0.8123(10) 0.108(5) Uani 0.364(15) 1 d D . P A 2
F10 F 0.3311(14) 0.4603(13) 0.8117(14) 0.123(6) Uani 0.364(15) 1 d . . P A 2
F11 F 0.5979(16) 0.4740(6) 0.7852(11) 0.117(5) Uani 0.364(15) 1 d D . P A 2
F12 F 0.409(5) 0.408(2) 0.6337(18) 0.034(3) Uani 0.364(15) 1 d D . P A 2
O1 O 0.3809(2) 0.250000 0.55852(17) 0.0268(3) Uani 1 2 d DS T P . .
H13 H 0.408(3) 0.2892(9) 0.606(2) 0.061(8) Uiso 1 1 d D . . . .
N1 N 0.4767(3) 0.250000 0.1873(2) 0.0270(4) Uani 1 2 d S T P . .
N2 N 0.25123(16) 0.17305(7) 0.28391(13) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.64739(16) 0.32325(7) 0.46593(13) 0.0201(2) Uani 1 1 d . . . . .
C1 C 0.3917(3) 0.18049(12) 0.11647(19) 0.0418(5) Uani 1 1 d . . . . .
H1 H 0.480802 0.139994 0.135162 0.050 Uiso 1 1 calc R U . . .
H2 H 0.349869 0.189788 0.018983 0.050 Uiso 1 1 calc R U . . .
C2 C 0.2392(2) 0.15527(10) 0.15783(17) 0.0310(4) Uani 1 1 d . . . . .
C3 C 0.1011(3) 0.11158(12) 0.0773(2) 0.0459(5) Uani 1 1 d . . . . .
H3 H 0.093438 0.100706 -0.012144 0.055 Uiso 1 1 calc R U . . .
C4 C -0.0240(3) 0.08430(12) 0.1282(3) 0.0504(6) Uani 1 1 d . . . . .
H4 H -0.118154 0.053979 0.074840 0.060 Uiso 1 1 calc R U . . .
C5 C -0.0104(2) 0.10170(10) 0.2576(2) 0.0408(5) Uani 1 1 d . . . . .
H5 H -0.094506 0.082913 0.295149 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1263(2) 0.14664(9) 0.33255(19) 0.0290(4) Uani 1 1 d . . . . .
H6 H 0.132875 0.159460 0.421038 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6620(4) 0.250000 0.1860(3) 0.0485(8) Uani 1 2 d DS T P . .
H7 H 0.662(4) 0.250000 0.0964(12) 0.045(9) Uiso 1 2 d DS . P . .
C8 C 0.6389(2) 0.39871(9) 0.45949(16) 0.0244(3) Uani 1 1 d . . . . .
H9 H 0.532967 0.421504 0.404349 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7782(2) 0.44430(9) 0.52999(18) 0.0297(3) Uani 1 1 d . . . . .
H10 H 0.767464 0.497221 0.523139 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9331(2) 0.41175(10) 0.61039(19) 0.0312(4) Uani 1 1 d . . . . .
H11 H 1.030062 0.441931 0.659893 0.037 Uiso 1 1 calc R U . . .
C11 C 0.9447(2) 0.33424(10) 0.61761(17) 0.0274(3) Uani 1 1 d . . . . .
H12 H 1.050179 0.310758 0.671813 0.033 Uiso 1 1 calc R U . . .
C12 C 0.80052(19) 0.29123(8) 0.54483(15) 0.0213(3) Uani 1 1 d . . . . .
H8 H 0.721(3) 0.2931(9) 0.232(2) 0.058(8) Uiso 1 1 d D . . . .


_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
Ru1 N3 2.0581(13) 4_565 ?
Ru1 N3 2.0582(13) . ?
Ru1 N2 2.0648(13) . ?
Ru1 N2 2.0648(13) 4_565 ?
Ru1 N1 2.092(2) . ?
Ru1 O1 2.1663(17) . ?
P1 F11 1.402(10) . ?
P1 F10 1.514(9) . ?
P1 F2 1.516(6) . ?
P1 F3 1.568(5) . ?
P1 F1 1.581(10) . ?
P1 F7 1.597(16) . ?
P1 F12 1.598(18) . ?
P1 F4 1.624(4) . ?
P1 F6 1.640(12) . ?
P1 F5 1.647(4) . ?
P1 F9 1.648(12) . ?
P1 F8 1.679(7) . ?
O1 H13 0.847(5) . ?
O1 H13 0.847(5) 4_565 ?
N1 C7 1.490(3) . ?
N1 C1 1.495(2) . ?
N1 C1 1.495(2) 4_565 ?
N2 C2 1.346(2) . ?
N2 C6 1.354(2) . ?
N3 C8 1.351(2) . ?
N3 C12 1.3637(19) . ?
C1 C2 1.498(3) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.394(3) . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.950(5) . ?
C7 H8 0.951(5) . ?
C7 H8 0.951(5) 4_565 ?
C8 C9 1.386(2) . ?
C8 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C9 H10 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C11 H12 0.9500 . ?
C12 C12 1.473(3) 4_565 ?

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
N3 Ru1 N3 78.97(7) 4_565 . ?
N3 Ru1 N2 98.75(5) 4_565 . ?
N3 Ru1 N2 177.37(5) . . ?
N3 Ru1 N2 177.37(5) 4_565 4_565 ?
N3 Ru1 N2 98.75(5) . 4_565 ?
N2 Ru1 N2 83.49(7) . 4_565 ?
N3 Ru1 N1 96.95(6) 4_565 . ?
N3 Ru1 N1 96.95(6) . . ?
N2 Ru1 N1 81.98(6) . . ?
N2 Ru1 N1 81.98(6) 4_565 . ?
N3 Ru1 O1 88.07(5) 4_565 . ?
N3 Ru1 O1 88.06(5) . . ?
N2 Ru1 O1 93.19(5) . . ?
N2 Ru1 O1 93.19(5) 4_565 . ?
N1 Ru1 O1 173.49(7) . . ?
F11 P1 F10 101.7(9) . . ?
F2 P1 F3 94.8(4) . . ?
F2 P1 F1 90.5(6) . . ?
F3 P1 F1 93.6(5) . . ?
F11 P1 F7 90.2(9) . . ?
F10 P1 F7 90.2(9) . . ?
F11 P1 F12 92.0(13) . . ?
F10 P1 F12 99.2(15) . . ?
F7 P1 F12 169.7(17) . . ?
F2 P1 F4 174.6(3) . . ?
F3 P1 F4 90.3(3) . . ?
F1 P1 F4 91.1(5) . . ?
F2 P1 F6 93.6(9) . . ?
F3 P1 F6 84.4(8) . . ?
F1 P1 F6 175.6(9) . . ?
F4 P1 F6 85.0(8) . . ?
F2 P1 F5 89.4(3) . . ?
F3 P1 F5 173.8(2) . . ?
F1 P1 F5 91.1(5) . . ?
F4 P1 F5 85.44(19) . . ?
F6 P1 F5 90.7(7) . . ?
F11 P1 F9 170.2(8) . . ?
F10 P1 F9 86.7(8) . . ?
F7 P1 F9 84.8(9) . . ?
F12 P1 F9 91.5(13) . . ?
F11 P1 F8 93.5(6) . . ?
F10 P1 F8 164.8(10) . . ?
F7 P1 F8 90.0(9) . . ?
F12 P1 F8 79.8(14) . . ?
F9 P1 F8 78.1(8) . . ?
Ru1 O1 H13 116.0(19) . . ?
Ru1 O1 H13 116.0(18) . 4_565 ?
H13 O1 H13 111(4) . 4_565 ?
C7 N1 C1 106.68(14) . . ?
C7 N1 C1 106.68(14) . 4_565 ?
C1 N1 C1 112.4(2) . 4_565 ?
C7 N1 Ru1 116.22(17) . . ?
C1 N1 Ru1 107.51(11) . . ?
C1 N1 Ru1 107.51(11) 4_565 . ?
C2 N2 C6 118.42(15) . . ?
C2 N2 Ru1 114.86(11) . . ?
C6 N2 Ru1 126.26(12) . . ?
C8 N3 C12 118.05(13) . . ?
C8 N3 Ru1 126.32(11) . . ?
C12 N3 Ru1 115.55(10) . . ?
N1 C1 C2 112.61(16) . . ?
N1 C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
N1 C1 H2 109.1 . . ?
C2 C1 H2 109.1 . . ?
H1 C1 H2 107.8 . . ?
N2 C2 C3 121.52(18) . . ?
N2 C2 C1 114.91(15) . . ?
C3 C2 C1 123.39(18) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.84(17) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 119.51(19) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N2 C6 C5 122.08(18) . . ?
N2 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N1 C7 H7 110(2) . . ?
N1 C7 H8 109.3(16) . . ?
H7 C7 H8 110.2(19) . . ?
N1 C7 H8 109.3(16) . 4_565 ?
H7 C7 H8 110.2(19) . 4_565 ?
H8 C7 H8 108(3) . 4_565 ?
N3 C8 C9 122.74(15) . . ?
N3 C8 H9 118.6 . . ?
C9 C8 H9 118.6 . . ?
C10 C9 C8 119.14(16) . . ?
C10 C9 H10 120.4 . . ?
C8 C9 H10 120.4 . . ?
C9 C10 C11 118.93(16) . . ?
C9 C10 H11 120.5 . . ?
C11 C10 H11 120.5 . . ?
C10 C11 C12 119.47(15) . . ?
C10 C11 H12 120.3 . . ?
C12 C11 H12 120.3 . . ?
N3 C12 C11 121.67(14) . . ?
N3 C12 C12 114.80(8) . 4_565 ?
C11 C12 C12 123.52(9) . 4_565 ?

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
C7 N1 C1 C2 155.51(19) . . . . ?
C1 N1 C1 C2 -87.9(2) 4_565 . . . ?
Ru1 N1 C1 C2 30.2(2) . . . . ?
C6 N2 C2 C3 0.8(2) . . . . ?
Ru1 N2 C2 C3 -171.82(15) . . . . ?
C6 N2 C2 C1 -174.38(16) . . . . ?
Ru1 N2 C2 C1 13.0(2) . . . . ?
N1 C1 C2 N2 -29.6(2) . . . . ?
N1 C1 C2 C3 155.36(18) . . . . ?
N2 C2 C3 C4 -1.6(3) . . . . ?
C1 C2 C3 C4 173.2(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C2 N2 C6 C5 0.8(2) . . . . ?
Ru1 N2 C6 C5 172.50(13) . . . . ?
C4 C5 C6 N2 -1.6(3) . . . . ?
C12 N3 C8 C9 -0.4(2) . . . . ?
Ru1 N3 C8 C9 176.03(12) . . . . ?
N3 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C8 N3 C12 C11 0.3(2) . . . . ?
Ru1 N3 C12 C11 -176.53(12) . . . . ?
C8 N3 C12 C12 -179.02(11) . . . 4_565 ?
Ru1 N3 C12 C12 4.19(11) . . . 4_565 ?
C10 C11 C12 N3 0.1(3) . . . . ?
C10 C11 C12 C12 179.35(12) . . . 4_565 ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_ydkr_a
_database_code_depnum_ccdc_archive 'CCDC 1881733'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Kotani'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_ydkr_a              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength =    0.5732
RESPONSE: The data crystal exhibits severe crystallographic disorder of counter ClO4 ions, and thus, the diffractions in the higher angle region were very weak.
;
_vrf_PLAT260_ydkr_a              
;
PROBLEM: Large Average Ueq of Residue Including       CL1      0.153 Check
CL2      0.184
RESPONSE: The data crystal exhibits severe crystallographic disorder of counter ClO4 ions, and thus, the thermal parametrs of the ClO4 moieties were relatively large.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H21 Cl2 N5 O9 Ru'
_chemical_formula_weight         707.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4843(11)
_cell_length_b                   17.0634(13)
_cell_length_c                   12.1072(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.683(9)
_cell_angle_gamma                90
_cell_volume                     2706.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3449
_cell_measurement_theta_min      3.3250
_cell_measurement_theta_max      56.8760

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    7.070
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuKa
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14530
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.373
_diffrn_reflns_theta_max         62.098
_diffrn_reflns_theta_full        62.098
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4147
_reflns_number_gt                2285
_reflns_threshold_expression     'I > 2?s(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.
 
 _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       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?Yadokari-XG?
_computing_publication_material  ?Yadokari-XG?
_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/[?s²(Fo²)+(0.1495P)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         4147
_refine_ls_number_parameters     453
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2319
_refine_ls_wR_factor_gt          0.2045
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002

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 0.23788(6) 0.52804(4) 0.21711(6) 0.0977(4) Uani 1 1 d . . . . .
Cl1 Cl -0.1061(2) 0.35206(18) 0.3692(3) 0.1204(9) Uani 1 1 d D U . . .
Cl2 Cl 0.6136(2) 0.8113(2) 0.5967(3) 0.1237(9) Uani 1 1 d D U . . .
O1 O 0.2497(5) 0.5675(4) 0.0834(6) 0.112(2) Uani 1 1 d . . . . .
O2 O -0.0665(7) 0.3758(5) 0.4903(9) 0.118(3) Uani 0.819(13) 1 d . . P A 1
O3 O -0.1527(9) 0.2748(6) 0.3809(10) 0.141(4) Uani 0.819(13) 1 d . . P A 1
O4 O -0.0185(9) 0.3363(7) 0.3267(11) 0.162(5) Uani 0.819(13) 1 d . . P A 1
O5 O -0.1827(10) 0.4028(8) 0.3049(15) 0.183(6) Uani 0.819(13) 1 d . . P A 1
O6 O -0.2081(16) 0.3767(18) 0.385(3) 0.104(11) Uani 0.181(13) 1 d D . P A 2
O7 O -0.071(3) 0.291(2) 0.445(3) 0.21(2) Uani 0.181(13) 1 d D U P A 2
O8 O -0.128(3) 0.325(3) 0.2506(19) 0.18(3) Uani 0.181(13) 1 d D . P A 2
O9 O -0.048(3) 0.4213(16) 0.377(3) 0.16(2) Uani 0.181(13) 1 d D . P A 2
O10 O 0.7085(10) 0.7959(14) 0.6615(13) 0.178(8) Uani 0.75(2) 1 d . . P B 1
O11 O 0.6018(11) 0.7784(12) 0.4890(13) 0.185(9) Uani 0.75(2) 1 d . . P B 1
O12 O 0.5377(12) 0.7934(16) 0.6501(17) 0.217(12) Uani 0.75(2) 1 d D . P B 1
O13 O 0.6080(17) 0.8924(8) 0.5745(15) 0.209(9) Uani 0.75(2) 1 d D . P B 1
O14 O 0.720(2) 0.776(2) 0.643(4) 0.23(4) Uani 0.25(2) 1 d D . P B 2
O15 O 0.607(3) 0.846(3) 0.499(3) 0.24(4) Uani 0.25(2) 1 d D . P B 2
O16 O 0.546(2) 0.7432(13) 0.594(3) 0.120(13) Uani 0.25(2) 1 d D . P B 2
O17 O 0.597(3) 0.859(2) 0.689(3) 0.159(18) Uani 0.25(2) 1 d D U P B 2
N1 N 0.3873(7) 0.4865(5) 0.2614(8) 0.104(2) Uani 1 1 d . . . . .
N2 N 0.2465(8) 0.4754(4) 0.3813(7) 0.100(2) Uani 1 1 d . . . . .
N3 N 0.1760(7) 0.4241(5) 0.1504(7) 0.105(2) Uani 1 1 d . . . . .
N4 N 0.0848(6) 0.5534(6) 0.1873(7) 0.102(2) Uani 1 1 d . . . . .
N5 N 0.2905(6) 0.6333(4) 0.2974(7) 0.093(2) Uani 1 1 d . . . . .
C1 C 0.4507(10) 0.4940(7) 0.1949(12) 0.120(4) Uani 1 1 d . . . . .
H1 H 0.430017 0.521561 0.125036 0.144 Uiso 1 1 calc R U . . .
C2 C 0.5528(11) 0.4603(8) 0.2280(16) 0.146(5) Uani 1 1 d . . . . .
H2 H 0.600789 0.464651 0.182172 0.175 Uiso 1 1 calc R U . . .
C3 C 0.5744(12) 0.4213(8) 0.3319(15) 0.137(5) Uani 1 1 d . . . . .
H3 H 0.640319 0.398774 0.356764 0.165 Uiso 1 1 calc R U . . .
C4 C 0.5110(11) 0.4133(7) 0.3982(14) 0.139(5) Uani 1 1 d . . . . .
H4 H 0.530461 0.385614 0.468072 0.166 Uiso 1 1 calc R U . . .
C5 C 0.4131(9) 0.4468(6) 0.3628(11) 0.115(4) Uani 1 1 d . . . . .
C6 C 0.3366(10) 0.4408(6) 0.4297(10) 0.112(3) Uani 1 1 d . . . . .
C7 C 0.3527(11) 0.4031(6) 0.5385(11) 0.122(4) Uani 1 1 d . . . . .
H5 H 0.415212 0.377637 0.572221 0.147 Uiso 1 1 calc R U . . .
C8 C 0.2734(14) 0.4057(8) 0.5914(12) 0.141(5) Uani 1 1 d . . . . .
H6 H 0.282776 0.385260 0.666170 0.169 Uiso 1 1 calc R U . . .
C9 C 0.1836(13) 0.4363(8) 0.5404(11) 0.141(5) Uani 1 1 d . . . . .
H7 H 0.127935 0.433460 0.575792 0.170 Uiso 1 1 calc R U . . .
C10 C 0.1713(11) 0.4724(6) 0.4355(11) 0.120(4) Uani 1 1 d . . . . .
H8 H 0.107402 0.495642 0.401245 0.145 Uiso 1 1 calc R U . . .
C11 C 0.2284(11) 0.3617(7) 0.1287(10) 0.130(4) Uani 1 1 d . . . . .
H9 H 0.300441 0.365608 0.140420 0.156 Uiso 1 1 calc R U . . .
C12 C 0.1811(14) 0.2918(7) 0.0896(11) 0.142(4) Uani 1 1 d . . . . .
H10 H 0.220604 0.248303 0.076240 0.170 Uiso 1 1 calc R U . . .
C13 C 0.0786(14) 0.2854(9) 0.0706(12) 0.144(5) Uani 1 1 d . . . . .
H11 H 0.045770 0.237721 0.042476 0.173 Uiso 1 1 calc R U . . .
C14 C 0.0205(13) 0.3499(10) 0.0927(10) 0.144(5) Uani 1 1 d . . . . .
H12 H -0.051540 0.346440 0.081055 0.172 Uiso 1 1 calc R U . . .
C15 C 0.0731(11) 0.4196(7) 0.1327(9) 0.115(3) Uani 1 1 d . . . . .
C16 C 0.0212(9) 0.4919(8) 0.1500(9) 0.113(3) Uani 1 1 d . . . . .
C17 C -0.0839(9) 0.4980(10) 0.1299(10) 0.123(4) Uani 1 1 d . . . . .
H13 H -0.126532 0.454391 0.102561 0.147 Uiso 1 1 calc R U . . .
C18 C -0.1245(9) 0.5674(11) 0.1500(10) 0.138(5) Uani 1 1 d . . . . .
H14 H -0.196459 0.571404 0.139197 0.166 Uiso 1 1 calc R U . . .
C19 C -0.0634(9) 0.6348(9) 0.1868(9) 0.122(4) Uani 1 1 d . . . . .
H15 H -0.092443 0.683434 0.200630 0.146 Uiso 1 1 calc R U . . .
C20 C 0.0436(9) 0.6251(8) 0.2016(9) 0.117(3) Uani 1 1 d . . . . .
H16 H 0.087380 0.669105 0.221874 0.140 Uiso 1 1 calc R U . . .
C21 C 0.2557(8) 0.6629(6) 0.3845(9) 0.100(3) Uani 1 1 d . . . . .
H17 H 0.205631 0.634275 0.411200 0.121 Uiso 1 1 calc R U . . .
C22 C 0.2906(9) 0.7348(6) 0.4375(9) 0.111(3) Uani 1 1 d . . . . .
H18 H 0.264998 0.754809 0.498529 0.133 Uiso 1 1 calc R U . . .
C23 C 0.3637(9) 0.7746(7) 0.3967(11) 0.114(3) Uani 1 1 d . . . . .
H19 H 0.388096 0.823407 0.430048 0.137 Uiso 1 1 calc R U . . .
C24 C 0.4017(8) 0.7463(7) 0.3110(10) 0.110(3) Uani 1 1 d . . . . .
H20 H 0.453294 0.773828 0.285372 0.132 Uiso 1 1 calc R U . . .
C25 C 0.3620(8) 0.6739(6) 0.2599(9) 0.101(3) Uani 1 1 d . . . . .
H21 H 0.386528 0.653875 0.198113 0.121 Uiso 1 1 calc R 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
Ru1 O1 1.794(7) . ?
Ru1 N3 2.044(9) . ?
Ru1 N4 2.056(8) . ?
Ru1 N1 2.083(9) . ?
Ru1 N5 2.086(8) . ?
Ru1 N2 2.159(9) . ?
Cl1 O7 1.391(16) . ?
Cl1 O9 1.409(16) . ?
Cl1 O4 1.421(9) . ?
Cl1 O5 1.429(13) . ?
Cl1 O8 1.473(15) . ?
Cl1 O3 1.482(10) . ?
Cl1 O2 1.493(10) . ?
Cl1 O6 1.493(16) . ?
Cl2 O15 1.30(3) . ?
Cl2 O10 1.358(11) . ?
Cl2 O12 1.368(11) . ?
Cl2 O11 1.395(13) . ?
Cl2 O13 1.409(13) . ?
Cl2 O17 1.448(17) . ?
Cl2 O16 1.47(2) . ?
Cl2 O14 1.54(3) . ?
N1 C1 1.311(14) . ?
N1 C5 1.373(15) . ?
N2 C10 1.333(14) . ?
N2 C6 1.353(14) . ?
N3 C11 1.337(15) . ?
N3 C15 1.356(14) . ?
N4 C16 1.364(14) . ?
N4 C20 1.371(14) . ?
N5 C21 1.350(12) . ?
N5 C25 1.351(12) . ?
C1 C2 1.458(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.39(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.311(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.458(17) . ?
C6 C7 1.436(15) . ?
C7 C8 1.372(18) . ?
C7 H5 0.9500 . ?
C8 C9 1.328(19) . ?
C8 H6 0.9500 . ?
C9 C10 1.385(16) . ?
C9 H7 0.9500 . ?
C10 H8 0.9500 . ?
C11 C12 1.383(16) . ?
C11 H9 0.9500 . ?
C12 C13 1.350(19) . ?
C12 H10 0.9500 . ?
C13 C14 1.41(2) . ?
C13 H11 0.9500 . ?
C14 C15 1.410(17) . ?
C14 H12 0.9500 . ?
C15 C16 1.457(17) . ?
C16 C17 1.385(16) . ?
C17 C18 1.351(19) . ?
C17 H13 0.9500 . ?
C18 C19 1.424(18) . ?
C18 H14 0.9500 . ?
C19 C20 1.420(15) . ?
C19 H15 0.9500 . ?
C20 H16 0.9500 . ?
C21 C22 1.412(14) . ?
C21 H17 0.9500 . ?
C22 C23 1.381(15) . ?
C22 H18 0.9500 . ?
C23 C24 1.350(15) . ?
C23 H19 0.9500 . ?
C24 C25 1.427(14) . ?
C24 H20 0.9500 . ?
C25 H21 0.9500 . ?

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
O1 Ru1 N3 94.8(3) . . ?
O1 Ru1 N4 93.6(3) . . ?
N3 Ru1 N4 79.3(4) . . ?
O1 Ru1 N1 94.2(4) . . ?
N3 Ru1 N1 94.9(3) . . ?
N4 Ru1 N1 170.7(4) . . ?
O1 Ru1 N5 90.2(3) . . ?
N3 Ru1 N5 173.7(4) . . ?
N4 Ru1 N5 96.7(3) . . ?
N1 Ru1 N5 88.4(3) . . ?
O1 Ru1 N2 171.7(3) . . ?
N3 Ru1 N2 86.0(3) . . ?
N4 Ru1 N2 94.7(4) . . ?
N1 Ru1 N2 77.5(4) . . ?
N5 Ru1 N2 89.5(3) . . ?
O7 Cl1 O9 119.1(16) . . ?
O4 Cl1 O5 118.2(8) . . ?
O7 Cl1 O8 111.2(16) . . ?
O9 Cl1 O8 108.3(14) . . ?
O4 Cl1 O3 105.9(7) . . ?
O5 Cl1 O3 108.8(8) . . ?
O4 Cl1 O2 105.8(7) . . ?
O5 Cl1 O2 114.5(8) . . ?
O3 Cl1 O2 102.1(6) . . ?
O7 Cl1 O6 107.6(15) . . ?
O9 Cl1 O6 105.6(14) . . ?
O8 Cl1 O6 103.8(14) . . ?
O10 Cl2 O12 113.1(12) . . ?
O10 Cl2 O11 110.2(11) . . ?
O12 Cl2 O11 114.8(13) . . ?
O10 Cl2 O13 107.5(14) . . ?
O12 Cl2 O13 107.3(13) . . ?
O11 Cl2 O13 103.2(11) . . ?
O15 Cl2 O17 117.0(19) . . ?
O15 Cl2 O16 115.6(19) . . ?
O17 Cl2 O16 104.7(16) . . ?
O15 Cl2 O14 111.4(17) . . ?
O17 Cl2 O14 103.7(18) . . ?
O16 Cl2 O14 103.0(15) . . ?
C1 N1 C5 122.3(11) . . ?
C1 N1 Ru1 122.7(9) . . ?
C5 N1 Ru1 115.0(8) . . ?
C10 N2 C6 118.6(10) . . ?
C10 N2 Ru1 126.0(8) . . ?
C6 N2 Ru1 115.3(8) . . ?
C11 N3 C15 119.5(10) . . ?
C11 N3 Ru1 125.7(8) . . ?
C15 N3 Ru1 114.7(8) . . ?
C16 N4 C20 119.2(10) . . ?
C16 N4 Ru1 114.9(8) . . ?
C20 N4 Ru1 125.8(7) . . ?
C21 N5 C25 118.6(9) . . ?
C21 N5 Ru1 122.9(7) . . ?
C25 N5 Ru1 118.4(7) . . ?
N1 C1 C2 120.2(13) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 114.8(14) . . ?
C3 C2 H2 122.6 . . ?
C1 C2 H2 122.6 . . ?
C4 C3 C2 125.2(15) . . ?
C4 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
C3 C4 C5 118.1(15) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 119.5(14) . . ?
N1 C5 C6 118.0(10) . . ?
C4 C5 C6 122.5(13) . . ?
N2 C6 C7 121.2(13) . . ?
N2 C6 C5 114.2(10) . . ?
C7 C6 C5 124.6(13) . . ?
C8 C7 C6 116.6(13) . . ?
C8 C7 H5 121.7 . . ?
C6 C7 H5 121.7 . . ?
C9 C8 C7 121.4(14) . . ?
C9 C8 H6 119.3 . . ?
C7 C8 H6 119.3 . . ?
C8 C9 C10 120.0(15) . . ?
C8 C9 H7 120.0 . . ?
C10 C9 H7 120.0 . . ?
N2 C10 C9 121.9(13) . . ?
N2 C10 H8 119.1 . . ?
C9 C10 H8 119.1 . . ?
N3 C11 C12 122.1(14) . . ?
N3 C11 H9 119.0 . . ?
C12 C11 H9 119.0 . . ?
C13 C12 C11 120.0(14) . . ?
C13 C12 H10 120.0 . . ?
C11 C12 H10 120.0 . . ?
C12 C13 C14 119.7(13) . . ?
C12 C13 H11 120.2 . . ?
C14 C13 H11 120.2 . . ?
C15 C14 C13 117.8(14) . . ?
C15 C14 H12 121.1 . . ?
C13 C14 H12 121.1 . . ?
N3 C15 C14 121.0(14) . . ?
N3 C15 C16 115.9(10) . . ?
C14 C15 C16 123.0(14) . . ?
N4 C16 C17 122.5(13) . . ?
N4 C16 C15 114.5(11) . . ?
C17 C16 C15 123.0(12) . . ?
C18 C17 C16 118.4(13) . . ?
C18 C17 H13 120.8 . . ?
C16 C17 H13 120.8 . . ?
C17 C18 C19 122.3(12) . . ?
C17 C18 H14 118.8 . . ?
C19 C18 H14 118.8 . . ?
C20 C19 C18 116.2(12) . . ?
C20 C19 H15 121.9 . . ?
C18 C19 H15 121.9 . . ?
N4 C20 C19 121.1(11) . . ?
N4 C20 H16 119.5 . . ?
C19 C20 H16 119.5 . . ?
N5 C21 C22 122.7(10) . . ?
N5 C21 H17 118.7 . . ?
C22 C21 H17 118.7 . . ?
C23 C22 C21 117.0(11) . . ?
C23 C22 H18 121.5 . . ?
C21 C22 H18 121.5 . . ?
C24 C23 C22 122.1(11) . . ?
C24 C23 H19 118.9 . . ?
C22 C23 H19 118.9 . . ?
C23 C24 C25 118.1(11) . . ?
C23 C24 H20 121.0 . . ?
C25 C24 H20 121.0 . . ?
N5 C25 C24 121.5(10) . . ?
N5 C25 H21 119.3 . . ?
C24 C25 H21 119.3 . . ?

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
C5 N1 C1 C2 -0.5(16) . . . . ?
Ru1 N1 C1 C2 -177.0(8) . . . . ?
N1 C1 C2 C3 0.1(17) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C1 N1 C5 C4 0.5(15) . . . . ?
Ru1 N1 C5 C4 177.2(8) . . . . ?
C1 N1 C5 C6 -179.2(10) . . . . ?
Ru1 N1 C5 C6 -2.4(11) . . . . ?
C3 C4 C5 N1 -0.1(17) . . . . ?
C3 C4 C5 C6 179.6(12) . . . . ?
C10 N2 C6 C7 -1.6(14) . . . . ?
Ru1 N2 C6 C7 -179.7(7) . . . . ?
C10 N2 C6 C5 179.3(9) . . . . ?
Ru1 N2 C6 C5 1.3(11) . . . . ?
N1 C5 C6 N2 0.7(13) . . . . ?
C4 C5 C6 N2 -178.9(9) . . . . ?
N1 C5 C6 C7 -178.3(9) . . . . ?
C4 C5 C6 C7 2.0(16) . . . . ?
N2 C6 C7 C8 -1.5(16) . . . . ?
C5 C6 C7 C8 177.5(11) . . . . ?
C6 C7 C8 C9 5.0(18) . . . . ?
C7 C8 C9 C10 -5(2) . . . . ?
C6 N2 C10 C9 1.3(15) . . . . ?
Ru1 N2 C10 C9 179.1(8) . . . . ?
C8 C9 C10 N2 2.2(18) . . . . ?
C15 N3 C11 C12 -0.8(16) . . . . ?
Ru1 N3 C11 C12 176.1(8) . . . . ?
N3 C11 C12 C13 1.1(19) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C11 N3 C15 C14 0.6(15) . . . . ?
Ru1 N3 C15 C14 -176.6(8) . . . . ?
C11 N3 C15 C16 -175.4(9) . . . . ?
Ru1 N3 C15 C16 7.4(11) . . . . ?
C13 C14 C15 N3 -0.7(17) . . . . ?
C13 C14 C15 C16 175.0(11) . . . . ?
C20 N4 C16 C17 -2.5(15) . . . . ?
Ru1 N4 C16 C17 177.5(8) . . . . ?
C20 N4 C16 C15 177.2(9) . . . . ?
Ru1 N4 C16 C15 -2.7(11) . . . . ?
N3 C15 C16 N4 -3.1(13) . . . . ?
C14 C15 C16 N4 -179.0(9) . . . . ?
N3 C15 C16 C17 176.7(10) . . . . ?
C14 C15 C16 C17 0.8(17) . . . . ?
N4 C16 C17 C18 -1.1(17) . . . . ?
C15 C16 C17 C18 179.1(11) . . . . ?
C16 C17 C18 C19 2.4(18) . . . . ?
C17 C18 C19 C20 -0.1(17) . . . . ?
C16 N4 C20 C19 4.9(14) . . . . ?
Ru1 N4 C20 C19 -175.1(7) . . . . ?
C18 C19 C20 N4 -3.6(15) . . . . ?
C25 N5 C21 C22 0.3(13) . . . . ?
Ru1 N5 C21 C22 -179.1(7) . . . . ?
N5 C21 C22 C23 -0.3(14) . . . . ?
C21 C22 C23 C24 -0.8(15) . . . . ?
C22 C23 C24 C25 1.7(15) . . . . ?
C21 N5 C25 C24 0.6(13) . . . . ?
Ru1 N5 C25 C24 -179.8(7) . . . . ?
C23 C24 C25 N5 -1.7(14) . . . . ?

_refine_diff_density_max         1.460
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_Momoka1
_database_code_depnum_ccdc_archive 'CCDC 1881734'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Kotani'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_Momoka1             
;
PROBLEM: Check Calcd Resid. Dens. 0.96A From Ru1 2.68 eA-3 and 0.86A From O1 2.66 eA-3
RESPONSE: This problem is derived from the small crystal attached on the main crystal. 
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H23 F12 N5 O P2 Ru'
_chemical_formula_weight         776.47

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.004(4)
_cell_length_b                   21.409(10)
_cell_length_c                   13.216(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.529(6)
_cell_angle_gamma                90
_cell_volume                     2830(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3925
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.42

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.970
_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      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoKa
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15387
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.811
_diffrn_reflns_theta_max         28.725
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6533
_reflns_number_gt                4449
_reflns_threshold_expression     'I > 2?s(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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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/[?s²(Fo²)+(0.1351P)²+14.6148P] 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         6533
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2176
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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
Ru1 Ru 0.50416(6) 0.41779(2) 0.33417(4) 0.02008(19) Uani 1 1 d . . . . .
P1 P -0.0016(2) 0.60193(9) 0.17283(14) 0.0250(4) Uani 1 1 d . . . . .
P2 P 0.4642(2) 0.25137(10) 0.89228(18) 0.0366(5) Uani 1 1 d . . . . .
F1 F -0.0097(5) 0.64916(19) 0.2669(3) 0.0306(10) Uani 1 1 d . . . . .
F2 F -0.0585(5) 0.6556(2) 0.0992(3) 0.0320(10) Uani 1 1 d . . . . .
F3 F 0.1477(5) 0.6245(2) 0.1539(4) 0.0367(11) Uani 1 1 d . . . . .
F4 F 0.0533(6) 0.5483(2) 0.2486(4) 0.0457(13) Uani 1 1 d . . . . .
F5 F -0.1513(5) 0.5795(2) 0.1936(3) 0.0349(11) Uani 1 1 d . . . . .
F6 F 0.0059(5) 0.5546(2) 0.0800(3) 0.0348(10) Uani 1 1 d . . . . .
F7 F 0.3542(9) 0.2606(3) 0.9744(6) 0.091(3) Uani 1 1 d . . . . .
F8 F 0.5085(8) 0.3220(3) 0.9025(7) 0.080(2) Uani 1 1 d . . . . .
F9 F 0.3596(7) 0.2724(3) 0.8072(5) 0.0686(18) Uani 1 1 d . . . . .
F10 F 0.4208(7) 0.1802(3) 0.8768(5) 0.0598(16) Uani 1 1 d . . . . .
F11 F 0.5701(10) 0.2294(4) 0.9749(6) 0.100(3) Uani 1 1 d . . . . .
F12 F 0.5703(7) 0.2404(3) 0.8059(6) 0.0689(19) Uani 1 1 d . . . . .
O1 O 0.5630(6) 0.4942(2) 0.3598(4) 0.0315(12) Uani 1 1 d . . . . .
N1 N 0.4413(6) 0.3250(3) 0.2747(5) 0.0255(13) Uani 1 1 d . . . . .
N2 N 0.6715(6) 0.3955(3) 0.2508(4) 0.0219(12) Uani 1 1 d . . . . .
N3 N 0.4187(6) 0.4441(3) 0.1970(4) 0.0213(12) Uani 1 1 d . . . . .
N4 N 0.3304(6) 0.4258(3) 0.4145(4) 0.0220(12) Uani 1 1 d . . . . .
N5 N 0.5676(6) 0.3853(3) 0.4742(4) 0.0238(12) Uani 1 1 d . . . . .
C1 C 0.5642(7) 0.2947(3) 0.2349(7) 0.0308(17) Uani 1 1 d . . . . .
H1 H 0.538280 0.267865 0.176624 0.037 Uiso 1 1 calc R U . . .
H2 H 0.603846 0.267368 0.288274 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6686(8) 0.3406(3) 0.2021(6) 0.0282(15) Uani 1 1 d . . . . .
C3 C 0.7614(8) 0.3244(4) 0.1307(6) 0.0311(17) Uani 1 1 d . . . . .
H3 H 0.753616 0.286129 0.094512 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8661(8) 0.3653(4) 0.1131(6) 0.0349(18) Uani 1 1 d . . . . .
H4 H 0.932975 0.355077 0.066144 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8710(8) 0.4213(4) 0.1652(6) 0.0316(17) Uani 1 1 d . . . . .
H5 H 0.942451 0.449651 0.155084 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7726(8) 0.4357(4) 0.2315(6) 0.0278(15) Uani 1 1 d . . . . .
H6 H 0.775270 0.475001 0.264959 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3395(8) 0.3369(4) 0.1937(6) 0.0330(17) Uani 1 1 d . . . . .
H7 H 0.249606 0.334548 0.223049 0.040 Uiso 1 1 calc R U . . .
H8 H 0.345292 0.303662 0.141977 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3547(7) 0.3995(4) 0.1430(5) 0.0257(15) Uani 1 1 d . . . . .
C9 C 0.2949(8) 0.4127(4) 0.0489(6) 0.0353(18) Uani 1 1 d . . . . .
H9 H 0.253359 0.380446 0.009894 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2971(9) 0.4724(4) 0.0139(6) 0.0389(19) Uani 1 1 d . . . . .
H10 H 0.254120 0.482285 -0.049057 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3618(9) 0.5192(4) 0.0698(6) 0.0366(19) Uani 1 1 d . . . . .
H11 H 0.363413 0.561027 0.045813 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4235(8) 0.5033(4) 0.1606(6) 0.0291(16) Uani 1 1 d . . . . .
H12 H 0.470302 0.534452 0.198524 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3822(8) 0.2813(3) 0.3490(6) 0.0311(17) Uani 1 1 d . . . . .
H13 H 0.302533 0.300402 0.377497 0.047 Uiso 1 1 calc R U . . .
H14 H 0.447964 0.272660 0.403506 0.047 Uiso 1 1 calc R U . . .
H15 H 0.357339 0.242207 0.314923 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2128(7) 0.4480(3) 0.3774(6) 0.0272(15) Uani 1 1 d . . . . .
H16 H 0.209587 0.466279 0.311922 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0975(8) 0.4450(4) 0.4314(6) 0.0325(17) Uani 1 1 d . . . . .
H17 H 0.015386 0.460041 0.403150 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1033(8) 0.4198(4) 0.5273(6) 0.0316(17) Uani 1 1 d . . . . .
H18 H 0.024480 0.416869 0.565552 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2239(8) 0.3987(4) 0.5680(6) 0.0290(16) Uani 1 1 d . . . . .
H19 H 0.229348 0.381919 0.634488 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3373(8) 0.4027(3) 0.5093(5) 0.0249(15) Uani 1 1 d . . . . .
C19 C 0.4726(7) 0.3822(3) 0.5449(5) 0.0231(14) Uani 1 1 d . . . . .
C20 C 0.5024(8) 0.3638(4) 0.6431(5) 0.0301(17) Uani 1 1 d . . . . .
H20 H 0.433972 0.360697 0.691346 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6346(9) 0.3498(4) 0.6703(6) 0.0361(19) Uani 1 1 d . . . . .
H21 H 0.658154 0.337948 0.737746 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7313(9) 0.3533(4) 0.5972(6) 0.0376(19) Uani 1 1 d . . . . .
H22 H 0.821938 0.343924 0.614051 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6946(8) 0.3708(4) 0.4995(6) 0.0313(17) Uani 1 1 d . . . . .
H23 H 0.760753 0.372443 0.449309 0.038 Uiso 1 1 calc R 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
Ru1 O1 1.769(5) . ?
Ru1 N5 2.061(6) . ?
Ru1 N3 2.062(5) . ?
Ru1 N4 2.068(6) . ?
Ru1 N2 2.083(6) . ?
Ru1 N1 2.222(6) . ?
P1 F6 1.594(5) . ?
P1 F3 1.596(5) . ?
P1 F2 1.600(5) . ?
P1 F5 1.603(5) . ?
P1 F1 1.606(4) . ?
P1 F4 1.611(5) . ?
P2 F11 1.573(7) . ?
P2 F7 1.578(7) . ?
P2 F8 1.580(6) . ?
P2 F9 1.581(7) . ?
P2 F10 1.597(6) . ?
P2 F12 1.596(7) . ?
N1 C7 1.479(9) . ?
N1 C13 1.490(9) . ?
N1 C1 1.498(9) . ?
N2 C2 1.342(9) . ?
N2 C6 1.357(9) . ?
N3 C8 1.344(9) . ?
N3 C12 1.357(9) . ?
N4 C18 1.347(9) . ?
N4 C14 1.349(9) . ?
N5 C23 1.342(9) . ?
N5 C19 1.353(9) . ?
C1 C2 1.507(10) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.385(10) . ?
C3 C4 1.391(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.508(11) . ?
C7 H7 0.9900 . ?
C7 H8 0.9900 . ?
C8 C9 1.394(10) . ?
C9 C10 1.360(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9800 . ?
C13 H14 0.9800 . ?
C13 H15 0.9800 . ?
C14 C15 1.374(11) . ?
C14 H16 0.9500 . ?
C15 C16 1.378(11) . ?
C15 H17 0.9500 . ?
C16 C17 1.383(11) . ?
C16 H18 0.9500 . ?
C17 C18 1.394(11) . ?
C17 H19 0.9500 . ?
C18 C19 1.488(10) . ?
C19 C20 1.381(10) . ?
C20 C21 1.394(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

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
O1 Ru1 N5 92.7(2) . . ?
O1 Ru1 N3 92.5(2) . . ?
N5 Ru1 N3 172.8(2) . . ?
O1 Ru1 N4 96.0(2) . . ?
N5 Ru1 N4 79.1(2) . . ?
N3 Ru1 N4 95.4(2) . . ?
O1 Ru1 N2 92.6(2) . . ?
N5 Ru1 N2 99.5(2) . . ?
N3 Ru1 N2 85.3(2) . . ?
N4 Ru1 N2 171.4(2) . . ?
O1 Ru1 N1 170.0(2) . . ?
N5 Ru1 N1 95.4(2) . . ?
N3 Ru1 N1 80.0(2) . . ?
N4 Ru1 N1 91.3(2) . . ?
N2 Ru1 N1 80.3(2) . . ?
F6 P1 F3 90.5(3) . . ?
F6 P1 F2 90.6(3) . . ?
F3 P1 F2 90.4(3) . . ?
F6 P1 F5 90.3(3) . . ?
F3 P1 F5 179.1(3) . . ?
F2 P1 F5 90.0(3) . . ?
F6 P1 F1 179.6(3) . . ?
F3 P1 F1 89.8(3) . . ?
F2 P1 F1 89.7(2) . . ?
F5 P1 F1 89.4(3) . . ?
F6 P1 F4 90.2(3) . . ?
F3 P1 F4 90.5(3) . . ?
F2 P1 F4 178.8(3) . . ?
F5 P1 F4 89.1(3) . . ?
F1 P1 F4 89.5(3) . . ?
F11 P2 F7 91.7(5) . . ?
F11 P2 F8 92.6(5) . . ?
F7 P2 F8 91.1(4) . . ?
F11 P2 F9 178.6(5) . . ?
F7 P2 F9 89.6(4) . . ?
F8 P2 F9 88.1(4) . . ?
F11 P2 F10 88.8(4) . . ?
F7 P2 F10 90.9(4) . . ?
F8 P2 F10 177.5(4) . . ?
F9 P2 F10 90.5(4) . . ?
F11 P2 F12 90.3(5) . . ?
F7 P2 F12 177.3(5) . . ?
F8 P2 F12 90.7(4) . . ?
F9 P2 F12 88.5(4) . . ?
F10 P2 F12 87.3(3) . . ?
C7 N1 C13 107.9(6) . . ?
C7 N1 C1 112.2(6) . . ?
C13 N1 C1 107.7(6) . . ?
C7 N1 Ru1 106.5(4) . . ?
C13 N1 Ru1 116.2(5) . . ?
C1 N1 Ru1 106.5(4) . . ?
C2 N2 C6 118.1(7) . . ?
C2 N2 Ru1 116.6(5) . . ?
C6 N2 Ru1 124.6(5) . . ?
C8 N3 C12 119.7(6) . . ?
C8 N3 Ru1 117.0(5) . . ?
C12 N3 Ru1 123.3(5) . . ?
C18 N4 C14 119.3(6) . . ?
C18 N4 Ru1 115.1(5) . . ?
C14 N4 Ru1 125.4(5) . . ?
C23 N5 C19 119.6(6) . . ?
C23 N5 Ru1 124.7(5) . . ?
C19 N5 Ru1 115.6(5) . . ?
N1 C1 C2 113.6(6) . . ?
N1 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
N1 C1 H2 108.8 . . ?
C2 C1 H2 108.8 . . ?
H1 C1 H2 107.7 . . ?
N2 C2 C3 122.8(7) . . ?
N2 C2 C1 116.1(7) . . ?
C3 C2 C1 121.0(7) . . ?
C2 C3 C4 118.5(7) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 119.8(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N2 C6 C5 121.9(7) . . ?
N2 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N1 C7 C8 113.5(6) . . ?
N1 C7 H7 108.9 . . ?
C8 C7 H7 108.9 . . ?
N1 C7 H8 108.9 . . ?
C8 C7 H8 108.9 . . ?
H7 C7 H8 107.7 . . ?
N3 C8 C9 121.2(7) . . ?
N3 C8 C7 116.6(6) . . ?
C9 C8 C7 122.0(7) . . ?
C10 C9 C8 118.9(8) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 118.4(8) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N3 C12 C11 121.4(7) . . ?
N3 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
N1 C13 H13 109.5 . . ?
N1 C13 H14 109.5 . . ?
H13 C13 H14 109.5 . . ?
N1 C13 H15 109.5 . . ?
H13 C13 H15 109.5 . . ?
H14 C13 H15 109.5 . . ?
N4 C14 C15 122.1(7) . . ?
N4 C14 H16 119.0 . . ?
C15 C14 H16 119.0 . . ?
C14 C15 C16 118.8(7) . . ?
C14 C15 H17 120.6 . . ?
C16 C15 H17 120.6 . . ?
C15 C16 C17 120.0(7) . . ?
C15 C16 H18 120.0 . . ?
C17 C16 H18 120.0 . . ?
C16 C17 C18 118.6(7) . . ?
C16 C17 H19 120.7 . . ?
C18 C17 H19 120.7 . . ?
N4 C18 C17 121.2(7) . . ?
N4 C18 C19 115.2(6) . . ?
C17 C18 C19 123.6(7) . . ?
N5 C19 C20 121.7(7) . . ?
N5 C19 C18 114.6(6) . . ?
C20 C19 C18 123.6(7) . . ?
C19 C20 C21 118.9(7) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 118.9(7) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 119.5(8) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N5 C23 C22 121.4(8) . . ?
N5 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?

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
C7 N1 C1 C2 89.8(8) . . . . ?
C13 N1 C1 C2 -151.6(7) . . . . ?
Ru1 N1 C1 C2 -26.4(8) . . . . ?
C6 N2 C2 C3 -2.4(11) . . . . ?
Ru1 N2 C2 C3 168.7(6) . . . . ?
C6 N2 C2 C1 173.1(7) . . . . ?
Ru1 N2 C2 C1 -15.8(8) . . . . ?
N1 C1 C2 N2 29.4(10) . . . . ?
N1 C1 C2 C3 -155.1(7) . . . . ?
N2 C2 C3 C4 3.8(12) . . . . ?
C1 C2 C3 C4 -171.5(7) . . . . ?
C2 C3 C4 C5 -2.0(12) . . . . ?
C3 C4 C5 C6 -1.0(12) . . . . ?
C2 N2 C6 C5 -0.7(11) . . . . ?
Ru1 N2 C6 C5 -171.1(6) . . . . ?
C4 C5 C6 N2 2.4(12) . . . . ?
C13 N1 C7 C8 152.6(6) . . . . ?
C1 N1 C7 C8 -89.0(8) . . . . ?
Ru1 N1 C7 C8 27.2(8) . . . . ?
C12 N3 C8 C9 1.2(11) . . . . ?
Ru1 N3 C8 C9 -179.4(6) . . . . ?
C12 N3 C8 C7 -172.9(7) . . . . ?
Ru1 N3 C8 C7 6.5(9) . . . . ?
N1 C7 C8 N3 -24.1(10) . . . . ?
N1 C7 C8 C9 161.9(7) . . . . ?
N3 C8 C9 C10 -2.8(12) . . . . ?
C7 C8 C9 C10 171.0(8) . . . . ?
C8 C9 C10 C11 2.1(13) . . . . ?
C9 C10 C11 C12 0.2(13) . . . . ?
C8 N3 C12 C11 1.2(11) . . . . ?
Ru1 N3 C12 C11 -178.2(6) . . . . ?
C10 C11 C12 N3 -1.9(12) . . . . ?
C18 N4 C14 C15 -3.3(11) . . . . ?
Ru1 N4 C14 C15 172.0(6) . . . . ?
N4 C14 C15 C16 1.5(12) . . . . ?
C14 C15 C16 C17 0.7(12) . . . . ?
C15 C16 C17 C18 -1.1(11) . . . . ?
C14 N4 C18 C17 2.9(10) . . . . ?
Ru1 N4 C18 C17 -172.9(5) . . . . ?
C14 N4 C18 C19 -177.2(6) . . . . ?
Ru1 N4 C18 C19 7.0(8) . . . . ?
C16 C17 C18 N4 -0.7(11) . . . . ?
C16 C17 C18 C19 179.4(7) . . . . ?
C23 N5 C19 C20 -0.6(11) . . . . ?
Ru1 N5 C19 C20 -177.2(5) . . . . ?
C23 N5 C19 C18 176.8(6) . . . . ?
Ru1 N5 C19 C18 0.2(8) . . . . ?
N4 C18 C19 N5 -4.8(9) . . . . ?
C17 C18 C19 N5 175.1(7) . . . . ?
N4 C18 C19 C20 172.6(7) . . . . ?
C17 C18 C19 C20 -7.6(11) . . . . ?
N5 C19 C20 C21 1.8(11) . . . . ?
C18 C19 C20 C21 -175.4(7) . . . . ?
C19 C20 C21 C22 -1.5(12) . . . . ?
C20 C21 C22 C23 0.1(13) . . . . ?
C19 N5 C23 C22 -0.9(11) . . . . ?
Ru1 N5 C23 C22 175.4(6) . . . . ?
C21 C22 C23 N5 1.1(13) . . . . ?

_refine_diff_density_max         2.484
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.201

