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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_emt-ru-mecn2_a_pl
_database_code_depnum_ccdc_archive 'CCDC 1541989'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
_audit_creation_date             2017-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 N5 Ru, F6 P, C2 H3 N'
_chemical_formula_sum            'C27 H25 F6 N6 P Ru'
_chemical_formula_weight         679.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2590 0.8360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5477(10)
_cell_length_b                   12.2940(13)
_cell_length_c                   12.7589(13)
_cell_angle_alpha                102.363(2)
_cell_angle_beta                 107.081(2)
_cell_angle_gamma                94.071(2)
_cell_volume                     1383.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1107 before and 0.0366 after correction. The Ratio of minimum to maximum transmission is 0.8822. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45870
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.502
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8722
_reflns_number_total             9149
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.921
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         9149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.081
_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)+(0.0225P)²+1.1937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0592
_refine_special_details          ?
_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:
 C10(H10), C14(H14), C17(H17), C6(H6), C15(H15), C21(H21), C16(H16), C7(H7),
 C3(H3), C9(H9), C5(H5), C8(H8), C20(H20), C18(H18), C4(H4), C19(H19)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.63662(2) 0.69322(2) 0.35496(2) 0.01065(3) Uani 1 1 d . . . . .
N1 N 0.72668(11) 0.54728(9) 0.33133(9) 0.01266(17) Uani 1 1 d . . . . .
N4 N 0.54867(12) 0.83804(9) 0.35731(9) 0.01412(18) Uani 1 1 d . . . . .
N3 N 0.84731(11) 0.78118(9) 0.42957(9) 0.01325(18) Uani 1 1 d . . . . .
N2 N 0.63176(11) 0.66574(9) 0.18219(9) 0.01240(17) Uani 1 1 d . . . . .
N5 N 0.42758(12) 0.60978(9) 0.30135(9) 0.01445(18) Uani 1 1 d . . . . .
C13 C 0.65566(13) 0.71123(10) 0.52064(10) 0.01233(19) Uani 1 1 d . . . . .
C12 C 0.78944(13) 0.77591(10) 0.59775(10) 0.01270(19) Uani 1 1 d . . . . .
C10 C 0.77556(14) 0.49085(11) 0.41178(11) 0.0169(2) Uani 1 1 d . . . . .
H10 H 0.7684 0.5200 0.4850 0.020 Uiso 1 1 calc R . . . .
C22 C 0.49356(14) 0.91681(11) 0.34939(11) 0.0167(2) Uani 1 1 d . . . . .
C14 C 0.55413(14) 0.67088(11) 0.56891(11) 0.0163(2) Uani 1 1 d . . . . .
H14 H 0.4632 0.6270 0.5204 0.020 Uiso 1 1 calc R . . . .
C17 C 0.81915(14) 0.79791(10) 0.71515(10) 0.0151(2) Uani 1 1 d . . . . .
H17 H 0.9101 0.8410 0.7646 0.018 Uiso 1 1 calc R . . . .
C11 C 0.89415(13) 0.81482(10) 0.54536(10) 0.0132(2) Uani 1 1 d . . . . .
C2 C 0.68629(13) 0.57210(10) 0.14315(10) 0.01262(19) Uani 1 1 d . . . . .
C6 C 0.68754(15) 0.54113(11) 0.03170(11) 0.0169(2) Uani 1 1 d . . . . .
H6 H 0.7288 0.4764 0.0065 0.020 Uiso 1 1 calc R . . . .
C15 C 0.58265(15) 0.69326(11) 0.68533(11) 0.0184(2) Uani 1 1 d . . . . .
H15 H 0.5111 0.6652 0.7149 0.022 Uiso 1 1 calc R . . . .
C21 C 0.94040(15) 0.80593(11) 0.37372(12) 0.0187(2) Uani 1 1 d . . . . .
H21 H 0.9082 0.7814 0.2935 0.022 Uiso 1 1 calc R . . . .
C16 C 0.71549(15) 0.75657(11) 0.75900(11) 0.0176(2) Uani 1 1 d . . . . .
H16 H 0.7349 0.7713 0.8385 0.021 Uiso 1 1 calc R . . . .
C1 C 0.73995(13) 0.50617(10) 0.22679(10) 0.0127(2) Uani 1 1 d . . . . .
C7 C 0.79810(14) 0.40657(11) 0.20207(11) 0.0173(2) Uani 1 1 d . . . . .
H7 H 0.8046 0.3782 0.1286 0.021 Uiso 1 1 calc R . . . .
C3 C 0.57321(14) 0.72786(11) 0.10960(11) 0.0154(2) Uani 1 1 d . . . . .
H3 H 0.5338 0.7931 0.1365 0.018 Uiso 1 1 calc R . . . .
C9 C 0.83568(15) 0.39232(11) 0.39191(12) 0.0197(2) Uani 1 1 d . . . . .
H9 H 0.8692 0.3548 0.4505 0.024 Uiso 1 1 calc R . . . .
C5 C 0.62754(15) 0.60643(12) -0.04150(11) 0.0189(2) Uani 1 1 d . . . . .
H5 H 0.6272 0.5868 -0.1178 0.023 Uiso 1 1 calc R . . . .
C8 C 0.84638(15) 0.34901(11) 0.28540(12) 0.0205(2) Uani 1 1 d . . . . .
H8 H 0.8862 0.2810 0.2697 0.025 Uiso 1 1 calc R . . . .
C23 C 0.42278(18) 1.01636(12) 0.33576(14) 0.0255(3) Uani 1 1 d . . . . .
H23A H 0.3193 0.9933 0.2880 0.038 Uiso 1 1 calc GR . . . .
H23B H 0.4748 1.0612 0.3000 0.038 Uiso 1 1 calc GR . . . .
H23C H 0.4266 1.0615 0.4101 0.038 Uiso 1 1 calc GR . . . .
C20 C 1.08115(16) 0.86570(13) 0.42832(13) 0.0244(3) Uani 1 1 d . . . . .
H20 H 1.1448 0.8803 0.3865 0.029 Uiso 1 1 calc R . . . .
C18 C 1.03302(14) 0.87882(11) 0.60364(11) 0.0183(2) Uani 1 1 d . . . . .
H18 H 1.0628 0.9053 0.6836 0.022 Uiso 1 1 calc R . . . .
C25 C 0.15499(16) 0.51465(13) 0.24523(15) 0.0265(3) Uani 1 1 d . . . . .
H25A H 0.1121 0.4916 0.1626 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.0972 0.5681 0.2762 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.1531 0.4484 0.2762 0.040 Uiso 1 1 calc GR . . . .
C4 C 0.56805(15) 0.70059(11) -0.00269(11) 0.0177(2) Uani 1 1 d . . . . .
H4 H 0.5246 0.7455 -0.0521 0.021 Uiso 1 1 calc R . . . .
C24 C 0.30763(15) 0.56807(11) 0.27589(11) 0.0179(2) Uani 1 1 d . . . . .
C19 C 1.12730(16) 0.90375(13) 0.54523(13) 0.0237(3) Uani 1 1 d . . . . .
H19 H 1.2224 0.9463 0.5846 0.028 Uiso 1 1 calc R . . . .
P1 P 0.09488(4) 0.77553(3) 0.08536(3) 0.01957(7) Uani 1 1 d . . . . .
F1 F 0.10158(11) 0.90803(8) 0.13337(9) 0.0329(2) Uani 1 1 d . . . . .
F2 F 0.01637(13) 0.78734(10) -0.03949(9) 0.0382(2) Uani 1 1 d . . . . .
F3 F -0.06243(11) 0.75427(9) 0.10306(10) 0.0352(2) Uani 1 1 d . . . . .
F4 F 0.08823(14) 0.64317(9) 0.03748(10) 0.0394(3) Uani 1 1 d . . . . .
F5 F 0.17421(13) 0.76445(10) 0.21119(9) 0.0378(2) Uani 1 1 d . . . . .
F6 F 0.25297(12) 0.79799(12) 0.06882(11) 0.0464(3) Uani 1 1 d . . . . .
N6 N 0.3879(2) 0.9229(2) -0.15823(17) 0.0551(5) Uani 1 1 d . . . . .
C26 C 0.32176(19) 0.96637(16) -0.10362(15) 0.0324(3) Uani 1 1 d . . . . .
C27 C 0.2382(2) 1.02111(15) -0.03524(17) 0.0325(3) Uani 1 1 d . . . . .
H27A H 0.2046 1.0870 -0.0614 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.3011 1.0450 0.0440 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.1522 0.9685 -0.0419 0.049 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.0467(10) . ?
Ru1 N4 2.0199(11) . ?
Ru1 N3 2.0610(11) . ?
Ru1 N2 2.1434(11) . ?
Ru1 N5 2.0274(11) . ?
Ru1 C13 2.0295(12) . ?
N1 C10 1.3499(16) . ?
N1 C1 1.3676(16) . ?
N4 C22 1.1438(17) . ?
N3 C11 1.3702(16) . ?
N3 C21 1.3480(16) . ?
N2 C2 1.3551(15) . ?
N2 C3 1.3464(15) . ?
N5 C24 1.1432(17) . ?
C13 C12 1.4192(16) . ?
C13 C14 1.4065(17) . ?
C12 C17 1.4012(17) . ?
C12 C11 1.4617(17) . ?
C10 H10 0.9500 . ?
C10 C9 1.3834(18) . ?
C22 C23 1.4575(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3903(18) . ?
C17 H17 0.9500 . ?
C17 C16 1.3879(18) . ?
C11 C18 1.3972(17) . ?
C2 C6 1.3950(17) . ?
C2 C1 1.4719(17) . ?
C6 H6 0.9500 . ?
C6 C5 1.3846(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.3943(19) . ?
C21 H21 0.9500 . ?
C21 C20 1.3862(19) . ?
C16 H16 0.9500 . ?
C1 C7 1.3932(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3872(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.3848(18) . ?
C9 H9 0.9500 . ?
C9 C8 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.3861(19) . ?
C8 H8 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.4586(19) . ?
C4 H4 0.9500 . ?
C19 H19 0.9500 . ?
P1 F1 1.6024(11) . ?
P1 F2 1.5917(10) . ?
P1 F3 1.5950(11) . ?
P1 F4 1.6007(11) . ?
P1 F5 1.6012(10) . ?
P1 F6 1.5975(11) . ?
N6 C26 1.147(3) . ?
C26 C27 1.444(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N3 89.10(4) . . ?
N1 Ru1 N2 77.77(4) . . ?
N4 Ru1 N1 172.26(4) . . ?
N4 Ru1 N3 91.07(4) . . ?
N4 Ru1 N2 94.55(4) . . ?
N4 Ru1 N5 88.09(4) . . ?
N4 Ru1 C13 89.89(4) . . ?
N3 Ru1 N2 97.95(4) . . ?
N5 Ru1 N1 92.68(4) . . ?
N5 Ru1 N3 172.84(4) . . ?
N5 Ru1 N2 89.20(4) . . ?
N5 Ru1 C13 93.05(5) . . ?
C13 Ru1 N1 97.75(4) . . ?
C13 Ru1 N3 79.84(4) . . ?
C13 Ru1 N2 175.08(4) . . ?
C10 N1 Ru1 124.63(9) . . ?
C10 N1 C1 118.43(11) . . ?
C1 N1 Ru1 116.93(8) . . ?
C22 N4 Ru1 174.45(11) . . ?
C11 N3 Ru1 115.95(8) . . ?
C21 N3 Ru1 125.22(9) . . ?
C21 N3 C11 118.82(11) . . ?
C2 N2 Ru1 114.89(8) . . ?
C3 N2 Ru1 126.52(8) . . ?
C3 N2 C2 118.47(11) . . ?
C24 N5 Ru1 175.63(11) . . ?
C12 C13 Ru1 114.74(8) . . ?
C14 C13 Ru1 129.14(9) . . ?
C14 C13 C12 116.10(11) . . ?
C13 C12 C11 114.94(10) . . ?
C17 C12 C13 122.03(11) . . ?
C17 C12 C11 123.01(11) . . ?
N1 C10 H10 118.7 . . ?
N1 C10 C9 122.62(12) . . ?
C9 C10 H10 118.7 . . ?
N4 C22 C23 178.32(14) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.06(12) . . ?
C15 C14 H14 119.0 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.87(11) . . ?
C16 C17 H17 120.1 . . ?
N3 C11 C12 114.33(10) . . ?
N3 C11 C18 120.28(11) . . ?
C18 C11 C12 125.38(11) . . ?
N2 C2 C6 121.80(11) . . ?
N2 C2 C1 114.54(10) . . ?
C6 C2 C1 123.65(11) . . ?
C2 C6 H6 120.6 . . ?
C5 C6 C2 118.84(12) . . ?
C5 C6 H6 120.6 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.52(12) . . ?
C16 C15 H15 119.7 . . ?
N3 C21 H21 118.6 . . ?
N3 C21 C20 122.80(13) . . ?
C20 C21 H21 118.6 . . ?
C17 C16 C15 119.42(12) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N1 C1 C2 115.87(10) . . ?
N1 C1 C7 121.17(11) . . ?
C7 C1 C2 122.95(11) . . ?
C1 C7 H7 120.2 . . ?
C8 C7 C1 119.63(12) . . ?
C8 C7 H7 120.2 . . ?
N2 C3 H3 118.7 . . ?
N2 C3 C4 122.68(12) . . ?
C4 C3 H3 118.7 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.16(12) . . ?
C8 C9 H9 120.4 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.52(12) . . ?
C4 C5 H5 120.2 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.97(12) . . ?
C9 C8 H8 120.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C20 H20 120.6 . . ?
C21 C20 C19 118.73(13) . . ?
C19 C20 H20 120.6 . . ?
C11 C18 H18 119.9 . . ?
C19 C18 C11 120.19(13) . . ?
C19 C18 H18 119.9 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C3 C4 C5 118.65(12) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N5 C24 C25 179.09(15) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.08(13) . . ?
C18 C19 H19 120.5 . . ?
F2 P1 F1 90.00(6) . . ?
F2 P1 F3 90.44(6) . . ?
F2 P1 F4 90.04(6) . . ?
F2 P1 F5 179.66(7) . . ?
F2 P1 F6 89.90(7) . . ?
F3 P1 F1 89.71(6) . . ?
F3 P1 F4 90.28(6) . . ?
F3 P1 F5 89.68(7) . . ?
F3 P1 F6 179.37(8) . . ?
F4 P1 F1 179.97(9) . . ?
F4 P1 F5 90.29(6) . . ?
F5 P1 F1 89.68(6) . . ?
F6 P1 F1 89.75(7) . . ?
F6 P1 F4 90.25(7) . . ?
F6 P1 F5 89.98(7) . . ?
N6 C26 C27 179.8(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C10 C9 179.97(10) . . . . ?
Ru1 N1 C1 C2 -0.45(13) . . . . ?
Ru1 N1 C1 C7 -179.14(9) . . . . ?
Ru1 N3 C11 C12 3.87(13) . . . . ?
Ru1 N3 C11 C18 -177.44(9) . . . . ?
Ru1 N3 C21 C20 179.86(11) . . . . ?
Ru1 N2 C2 C6 178.45(9) . . . . ?
Ru1 N2 C2 C1 -0.31(13) . . . . ?
Ru1 N2 C3 C4 -176.55(9) . . . . ?
Ru1 C13 C12 C17 178.98(9) . . . . ?
Ru1 C13 C12 C11 -2.51(13) . . . . ?
Ru1 C13 C14 C15 -178.23(10) . . . . ?
N1 C10 C9 C8 -0.1(2) . . . . ?
N1 C1 C7 C8 -1.36(19) . . . . ?
N3 C11 C18 C19 -3.34(19) . . . . ?
N3 C21 C20 C19 -1.4(2) . . . . ?
N2 C2 C6 C5 -1.83(18) . . . . ?
N2 C2 C1 N1 0.50(15) . . . . ?
N2 C2 C1 C7 179.16(11) . . . . ?
N2 C3 C4 C5 -0.97(19) . . . . ?
C13 C12 C17 C16 -0.47(18) . . . . ?
C13 C12 C11 N3 -0.90(15) . . . . ?
C13 C12 C11 C18 -179.51(12) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C12 C13 C14 C15 0.22(18) . . . . ?
C12 C17 C16 C15 0.10(19) . . . . ?
C12 C11 C18 C19 175.19(13) . . . . ?
C10 N1 C1 C2 -179.31(11) . . . . ?
C10 N1 C1 C7 2.00(17) . . . . ?
C10 C9 C8 C7 0.8(2) . . . . ?
C14 C13 C12 C17 0.30(17) . . . . ?
C14 C13 C12 C11 178.81(11) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C17 C12 C11 N3 177.59(11) . . . . ?
C17 C12 C11 C18 -1.02(19) . . . . ?
C11 N3 C21 C20 -1.1(2) . . . . ?
C11 C12 C17 C16 -178.86(12) . . . . ?
C11 C18 C19 C20 0.9(2) . . . . ?
C2 N2 C3 C4 -0.74(18) . . . . ?
C2 C6 C5 C4 0.05(19) . . . . ?
C2 C1 C7 C8 -179.95(12) . . . . ?
C6 C2 C1 N1 -178.23(11) . . . . ?
C6 C2 C1 C7 0.43(19) . . . . ?
C6 C5 C4 C3 1.3(2) . . . . ?
C21 N3 C11 C12 -175.30(11) . . . . ?
C21 N3 C11 C18 3.39(17) . . . . ?
C21 C20 C19 C18 1.4(2) . . . . ?
C1 N1 C10 C9 -1.26(19) . . . . ?
C1 C2 C6 C5 176.82(12) . . . . ?
C1 C7 C8 C9 -0.1(2) . . . . ?
C3 N2 C2 C6 2.16(17) . . . . ?
C3 N2 C2 C1 -176.60(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_emt-twin5_sq-1
_database_code_depnum_ccdc_archive 'CCDC 1541995'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT183_emt-twin5_sq-1      
;
PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do !
RESPONSE: Cell refinement was performed during integration by SAINT.
;
_vrf_PLAT430_emt-twin5_sq-1      
;
PROBLEM: Short Inter D...A Contact  O006   ..  O00C    ..       2.45 Ang.
RESPONSE: Some missing H atoms due to disorder.
;
_vrf_PLAT215_emt-twin5_sq-1      
;
PROBLEM: Disordered C7        has ADP max/min Ratio .....        4.4 Note
RESPONSE: Severe dynamic disorder on some of the aryl C atoms.
;
# Added during the CSD deposition process: Monday 03 April 2017 03:02 PM
# end Validation Reply Form

_audit_creation_date             2017-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H22 N6 O4 Ru), 2(Cl)'
_chemical_formula_sum            'C64 H44 Cl2 N12 O8 Ru2'
_chemical_formula_weight         1382.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7453(7)
_cell_length_b                   13.6624(7)
_cell_length_c                   19.9377(10)
_cell_angle_alpha                97.029(2)
_cell_angle_beta                 99.656(2)
_cell_angle_gamma                94.114(2)
_cell_volume                     3381.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.414
_cell_measurement_theta_min      2.113
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.745212
_exptl_absorpt_correction_T_min  0.701973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Twinabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12420
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.414
_diffrn_reflns_theta_max         25.414
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10055
_reflns_number_total             12420
_reflns_special_details          
;
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         12420
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+6.9328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          'Refined as a 2-component twin., Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5541(11) 0.4459(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid body (RIGU) restrains
 C11, C14, C10, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0AA, C8, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O01E(0.5) O01K(0.5) O01M(0.5) C025(0.75) H025(0.75) C02A(0.5)
 H02A(0.5) C02B(0.75) H02B(0.75) C02E(0.75) H02E(0.75) C02H(0.75) H02H(0.75)
 C5(0.5) H5(0.5) C7(0.5) H7(0.5) C9(0.5) H9(0.5) C10(0.25) H10(0.25) C12(0.25)
 H12(0.25) C14(0.25) H14(0.25) C8(0.5) H8(0.5) C0AA(0.5) H0AA(0.5) C11(0.25)
 H11(0.25) C19(0.5) H19(0.5) O10(0.5) O18(0.5) O2(0.5) O6(0.5) C20(0.5)
 H20(0.5) O0AA(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00R(H00R), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C010(H010), C011(H011), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01G(H01G), C01H(H01H), C01J(H01J), C01O(H01O), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01U(H01U), C01V(H01V), C01X(H01X), C01Y(H01Y), C021(H021),
 C022(H022), C023(H023), C025(H025), C026(H026), C027(H027), C029(H029),
 C02A(H02A), C02B(H02B), C02D(H02D), C02E(H02E), C02H(H02H), C5(H5), C7(H7),
 C9(H9), C10(H10), C12(H12), C14(H14), C8(H8), C0AA(H0AA), C11(H11), C19(H19),
 C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.27937(3) 0.72827(3) 0.55729(2) 0.02167(10) Uani 1 1 d . . . . .
Ru02 Ru 1.19939(3) 0.23002(3) 0.91568(2) 0.02961(12) Uani 1 1 d . . . . .
Cl03 Cl 0.74672(13) 0.76906(14) 0.40048(11) 0.0731(6) Uani 1 1 d . . . . .
Cl04 Cl 0.25049(15) 0.74141(19) 0.92662(9) 0.0758(6) Uani 1 1 d . . . . .
N005 N 0.1897(3) 0.6027(3) 0.50371(19) 0.0199(8) Uani 1 1 d . . . . .
O006 O 0.6888(3) 0.4808(3) 0.66555(17) 0.0416(9) Uani 1 1 d . . . . .
O007 O 1.1575(3) -0.0202(3) 1.17498(17) 0.0422(9) Uani 1 1 d . . . . .
N008 N 0.3286(3) 0.7679(3) 0.47005(18) 0.0229(8) Uani 1 1 d . . . . .
N009 N 1.0462(3) 0.2707(3) 0.89797(18) 0.0256(9) Uani 1 1 d . . . . .
N00A N 1.1603(3) 0.1066(3) 0.8426(2) 0.0331(10) Uani 1 1 d . . . . .
O00B O 0.2688(3) 0.8935(3) 0.25725(17) 0.0416(9) Uani 1 1 d . . . . .
O00C O 0.7581(3) 0.3954(3) 0.76273(17) 0.0480(10) Uani 1 1 d . . . . .
N00D N 0.4156(3) 0.6558(3) 0.55740(18) 0.0258(9) Uani 1 1 d . . . . .
N00E N 0.1585(4) 0.8201(3) 0.5583(2) 0.0252(11) Uani 1 1 d . . . . .
N00F N 0.2314(4) 0.6619(3) 0.6355(2) 0.0226(10) Uani 1 1 d . . . . .
N00G N 1.1316(3) 0.1561(3) 0.98320(18) 0.0287(9) Uani 1 1 d . . . . .
N00H N 0.3587(3) 0.8522(3) 0.6194(2) 0.0328(10) Uani 1 1 d . . . . .
N00I N 1.2528(4) 0.3531(3) 0.9887(2) 0.0415(11) Uani 1 1 d . . . . .
N00J N 1.3397(4) 0.1636(6) 0.9274(3) 0.0571(18) Uani 1 1 d . . . . .
C00K C 0.9778(4) 0.2294(3) 0.9348(2) 0.0255(10) Uani 1 1 d . . . . .
C00L C 0.1635(4) 0.5338(4) 0.5436(2) 0.0227(10) Uani 1 1 d . . . . .
C00M C 0.4176(3) 0.7280(3) 0.4547(2) 0.0254(10) Uani 1 1 d . . . . .
C00N C 0.2737(4) 0.8179(3) 0.4240(2) 0.0268(10) Uani 1 1 d . . . . .
H00N H 0.2123 0.8474 0.4349 0.032 Uiso 1 1 calc R . . . .
N00O N 1.2673(4) 0.3247(5) 0.8590(3) 0.0444(15) Uani 1 1 d . . . . .
C00P C 0.9788(4) 0.1357(4) 1.0362(2) 0.0328(12) Uani 1 1 d . . . . .
H00P H 0.9065 0.1471 1.0377 0.039 Uiso 1 1 calc R . . . .
C00Q C 0.8966(4) 0.3316(3) 0.8317(2) 0.0277(11) Uani 1 1 d . . . . .
C00R C 0.6129(4) 0.5836(4) 0.5572(2) 0.0356(12) Uani 1 1 d . . . . .
H00R H 0.6806 0.5586 0.5574 0.043 Uiso 1 1 calc R . . . .
C00S C 0.1869(5) 0.9110(4) 0.5976(3) 0.0306(14) Uani 1 1 d . . . . .
C00T C 0.4709(3) 0.6712(4) 0.5064(2) 0.0269(11) Uani 1 1 d . . . . .
C00U C 0.1193(4) 0.4391(3) 0.5145(2) 0.0272(10) Uani 1 1 d . . . . .
H00U H 0.1065 0.3904 0.5431 0.033 Uiso 1 1 calc R . . . .
C00V C 1.0284(4) 0.1702(4) 0.9867(2) 0.0265(10) Uani 1 1 d . . . . .
C00W C 0.1620(3) 0.5796(3) 0.4350(2) 0.0229(10) Uani 1 1 d . . . . .
H00W H 0.1763 0.6283 0.4068 0.028 Uiso 1 1 calc R . . . .
C00X C 1.0045(4) 0.3216(3) 0.8481(2) 0.0283(11) Uani 1 1 d . . . . .
H00X H 1.0515 0.3523 0.8230 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.5704(4) 0.6359(4) 0.5050(2) 0.0362(12) Uani 1 1 d . . . . .
H00Y H 0.6085 0.6473 0.4692 0.043 Uiso 1 1 calc R . . . .
C00Z C 0.1814(4) 0.5693(4) 0.6184(3) 0.0263(12) Uani 1 1 d . . . . .
C010 C 1.0339(4) 0.0844(4) 1.0837(2) 0.0370(12) Uani 1 1 d . . . . .
H010 H 1.0001 0.0598 1.1180 0.044 Uiso 1 1 calc R . . . .
C011 C 0.3927(4) 0.7868(4) 0.3457(2) 0.0361(12) Uani 1 1 d . . . . .
H011 H 0.4133 0.7920 0.3026 0.043 Uiso 1 1 calc R . . . .
C012 C 0.3032(4) 0.8280(3) 0.3616(2) 0.0288(11) Uani 1 1 d . . . . .
C013 C 0.5564(4) 0.5682(4) 0.6086(2) 0.0313(11) Uani 1 1 d . . . . .
C014 C 0.0573(5) 0.7990(4) 0.5262(3) 0.0293(14) Uani 1 1 d . . . . .
H014 H 0.0384 0.7371 0.4977 0.035 Uiso 1 1 calc R . . . .
C015 C 1.1848(4) 0.1048(4) 1.0300(2) 0.0344(12) Uani 1 1 d . . . . .
H015 H 1.2567 0.0930 1.0275 0.041 Uiso 1 1 calc R . . . .
C016 C 0.4622(4) 0.8623(4) 0.6510(3) 0.0452(14) Uani 1 1 d . . . . .
H016 H 0.5056 0.8104 0.6416 0.054 Uiso 1 1 calc R . . . .
C017 C 0.8279(4) 0.2906(4) 0.8694(2) 0.0309(11) Uani 1 1 d . . . . .
H017 H 0.7535 0.2975 0.8595 0.037 Uiso 1 1 calc R . . . .
C018 C 0.2452(5) 0.7015(5) 0.7023(3) 0.0320(14) Uani 1 1 d . . . . .
H018 H 0.2815 0.7658 0.7159 0.038 Uiso 1 1 calc R . . . .
C019 C 1.1388(4) 0.0693(4) 1.0809(3) 0.0354(12) Uani 1 1 d . . . . .
C01A C 0.8695(4) 0.2389(4) 0.9220(2) 0.0332(12) Uani 1 1 d . . . . .
H01A H 0.8238 0.2104 0.9490 0.040 Uiso 1 1 calc R . . . .
C01B C 0.1139(4) 0.4880(3) 0.4043(3) 0.0258(11) Uani 1 1 d . . . . .
H01B H 0.0943 0.4747 0.3558 0.031 Uiso 1 1 calc R . . . .
C01C C 0.4528(4) 0.7376(4) 0.3934(2) 0.0369(13) Uani 1 1 d . . . . .
H01C H 0.5167 0.7111 0.3842 0.044 Uiso 1 1 calc R . . . .
C01D C 1.0681(4) 0.0817(4) 0.7978(2) 0.0310(11) Uani 1 1 d . . . . .
H01D H 1.0176 0.1296 0.7938 0.037 Uiso 1 1 calc R . . . .
O01E O 1.2965(14) -0.0091(12) 1.1172(8) 0.075(5) Uani 0.5 1 d . . P A 1
C01F C 0.6003(4) 0.5159(5) 0.6687(3) 0.0438(14) Uani 1 1 d . . . . .
C01G C -0.0214(5) 0.8623(5) 0.5322(3) 0.0370(15) Uani 1 1 d . . . . .
H01G H -0.0932 0.8438 0.5098 0.044 Uiso 1 1 calc R . . . .
C01H C 0.4590(4) 0.6045(4) 0.6072(2) 0.0318(11) Uani 1 1 d . . . . .
H01H H 0.4202 0.5932 0.6427 0.038 Uiso 1 1 calc R . . . .
C01I C 0.8569(4) 0.3891(4) 0.7738(3) 0.0346(12) Uani 1 1 d . . . . .
C01J C 1.2440(5) 0.3618(5) 1.0552(3) 0.0511(15) Uani 1 1 d . . . . .
H01J H 1.2061 0.3091 1.0708 0.061 Uiso 1 1 calc R . . . .
O01K O 0.9139(12) 0.4410(13) 0.7560(6) 0.052(4) Uani 0.5 1 d . . P B 1
C01L C 0.2993(5) 0.9280(4) 0.6313(3) 0.0359(14) Uani 1 1 d . . . . .
O01M O 0.5714(11) 0.5341(13) 0.7235(7) 0.072(5) Uani 0.5 1 d . . P C 1
C01N C 1.2328(5) 0.0366(6) 0.8455(3) 0.0575(19) Uani 1 1 d . . . . .
C01O C 1.0424(5) -0.0084(4) 0.7575(3) 0.0401(14) Uani 1 1 d . . . . .
H01O H 0.9767 -0.0219 0.7260 0.048 Uiso 1 1 calc R . . . .
C01P C 0.2346(5) 0.8820(4) 0.3114(3) 0.0413(13) Uani 1 1 d . . . . .
C01Q C 0.1107(6) 0.9782(4) 0.6035(3) 0.0452(18) Uani 1 1 d . . . . .
H01Q H 0.1307 1.0417 0.6297 0.054 Uiso 1 1 calc R . . . .
C01R C 0.0075(6) 0.9529(5) 0.5717(3) 0.0403(16) Uani 1 1 d . . . . .
H01R H -0.0448 0.9981 0.5768 0.048 Uiso 1 1 calc R . . . .
C01S C 0.0942(4) 0.4159(4) 0.4440(2) 0.0304(11) Uani 1 1 d . . . . .
H01S H 0.0639 0.3515 0.4234 0.036 Uiso 1 1 calc R . . . .
C01T C 1.3058(5) 0.4289(5) 0.9665(4) 0.0525(18) Uani 1 1 d . . . . .
C01U C 0.1449(5) 0.5159(4) 0.6649(3) 0.0383(15) Uani 1 1 d . . . . .
H01U H 0.1120 0.4503 0.6510 0.046 Uiso 1 1 calc R . . . .
C01V C 0.5072(6) 0.9444(5) 0.6962(3) 0.0586(18) Uani 1 1 d . . . . .
H01V H 0.5793 0.9474 0.7189 0.070 Uiso 1 1 calc R . . . .
C01W C 1.2062(5) 0.0172(5) 1.1331(3) 0.0471(15) Uani 1 1 d . . . . .
C01X C 0.2088(6) 0.6520(5) 0.7513(3) 0.0428(16) Uani 1 1 d . . . . .
H01X H 0.2198 0.6824 0.7977 0.051 Uiso 1 1 calc R . . . .
C01Y C 0.1568(6) 0.5593(5) 0.7332(3) 0.0508(18) Uani 1 1 d . . . . .
H01Y H 0.1294 0.5251 0.7662 0.061 Uiso 1 1 calc R . . . .
C020 C 1.3138(6) 0.4121(6) 0.8938(4) 0.061(2) Uani 1 1 d . . . . .
C021 C 1.1139(5) -0.0787(5) 0.7638(3) 0.0528(16) Uani 1 1 d . . . . .
H021 H 1.0970 -0.1428 0.7381 0.063 Uiso 1 1 calc R . . . .
C022 C 0.4479(6) 1.0211(6) 0.7083(3) 0.065(2) Uani 1 1 d . . . . .
H022 H 0.4786 1.0787 0.7389 0.078 Uiso 1 1 calc R . . . .
C023 C 0.3402(6) 1.0145(4) 0.6751(3) 0.0537(17) Uani 1 1 d . . . . .
H023 H 0.2971 1.0674 0.6823 0.064 Uiso 1 1 calc R . . . .
C025 C 1.2756(11) 0.3120(8) 0.7947(6) 0.038(3) Uani 0.75 1 d . . P D 1
H025 H 1.2413 0.2527 0.7676 0.045 Uiso 0.75 1 calc R . P D 1
C026 C 1.2109(6) -0.0553(5) 0.8081(3) 0.068(2) Uani 1 1 d . . . . .
H026 H 1.2617 -0.1028 0.8124 0.082 Uiso 1 1 calc R . . . .
C027 C 1.2871(6) 0.4434(6) 1.1021(4) 0.068(2) Uani 1 1 d . . . . .
H027 H 1.2798 0.4465 1.1489 0.081 Uiso 1 1 calc R . . . .
C028 C 1.3332(7) 0.0719(7) 0.8905(4) 0.079(3) Uani 1 1 d . . . . .
C029 C 1.3486(6) 0.5150(5) 1.0129(4) 0.073(2) Uani 1 1 d . . . . .
H029 H 1.3829 0.5693 0.9969 0.087 Uiso 1 1 calc R . . . .
C02A C 1.4300(18) 0.1795(11) 0.9676(12) 0.050(5) Uani 0.5 1 d . . P E 1
H02A H 1.4404 0.2411 0.9968 0.059 Uiso 0.5 1 calc R . P E 1
C02B C 1.3299(10) 0.3773(10) 0.7626(6) 0.053(3) Uani 0.75 1 d . . P D 1
H02B H 1.3357 0.3614 0.7157 0.064 Uiso 0.75 1 calc R . P D 1
C02D C 1.3408(7) 0.5197(6) 1.0794(5) 0.078(3) Uani 1 1 d . . . . .
H02D H 1.3725 0.5761 1.1109 0.094 Uiso 1 1 calc R . . . .
C02E C 1.3769(8) 0.4682(10) 0.8005(7) 0.060(3) Uani 0.75 1 d . . P D 1
H02E H 1.4162 0.5145 0.7801 0.072 Uiso 0.75 1 calc R . P D 1
C02H C 1.3643(9) 0.4881(9) 0.8682(5) 0.051(3) Uani 0.75 1 d . . P D 1
H02H H 1.3888 0.5502 0.8953 0.061 Uiso 0.75 1 calc R . P D 1
C5 C 1.4049(12) -0.0091(12) 0.9037(8) 0.057(4) Uani 0.5 1 d . . P E 1
H5 H 1.3866 -0.0771 0.8861 0.068 Uiso 0.5 1 calc R . P E 1
C7 C 1.5149(12) 0.1229(16) 0.9758(10) 0.070(5) Uani 0.5 1 d . . P E 1
H7 H 1.5821 0.1490 1.0026 0.084 Uiso 0.5 1 calc R . P E 1
C9 C 1.4986(11) 0.0281(12) 0.9439(8) 0.066(5) Uani 0.5 1 d . . P E 1
H9 H 1.5551 -0.0136 0.9501 0.079 Uiso 0.5 1 calc R . P E 1
C10 C 1.391(2) 0.413(2) 0.7776(15) 0.039(6) Uani 0.25 1 d . U P D -1
H10 H 1.4309 0.4509 0.7520 0.047 Uiso 0.25 1 calc R . P D -1
C12 C 1.391(2) 0.451(2) 0.8470(18) 0.036(6) Uani 0.25 1 d . U P D -1
H12 H 1.4414 0.5059 0.8670 0.044 Uiso 0.25 1 calc R . P D -1
C14 C 1.340(3) 0.328(2) 0.7465(15) 0.039(6) Uani 0.25 1 d . U P D -1
H14 H 1.3462 0.3057 0.7004 0.047 Uiso 0.25 1 calc R . P D -1
C8 C 1.5349(12) 0.0953(13) 0.9209(10) 0.078(5) Uani 0.5 1 d . U P E -1
H8 H 1.6007 0.0673 0.9190 0.093 Uiso 0.5 1 calc R . P E -1
C0AA C 1.4411(10) 0.0460(11) 0.8840(7) 0.050(3) Uani 0.5 1 d . U P E -1
H0AA H 1.4467 -0.0094 0.8515 0.060 Uiso 0.5 1 calc R . P E -1
C11 C 1.275(3) 0.270(2) 0.7829(17) 0.028(7) Uani 0.25 1 d . U P D -1
H11 H 1.2396 0.2059 0.7643 0.034 Uiso 0.25 1 calc R . P D -1
C19 C 1.5341(11) 0.1864(12) 0.9614(10) 0.070(5) Uani 0.5 1 d . U P E -1
H19 H 1.5988 0.2215 0.9863 0.085 Uiso 0.5 1 calc R . P E -1
O10 O 0.5308(9) 0.4819(11) 0.7027(7) 0.061(4) Uani 0.5 1 d . . P C -1
O18 O 0.9208(12) 0.4033(13) 0.7279(6) 0.062(4) Uani 0.5 1 d . . P B -1
O2 O 0.1302(7) 0.8809(7) 0.3170(4) 0.044(2) Uani 0.5 1 d . . P F -1
O6 O 0.1789(10) 0.9409(8) 0.3363(5) 0.051(3) Uani 0.5 1 d . . P F 1
C20 C 1.4360(14) 0.2246(12) 0.9643(11) 0.044(4) Uani 0.5 1 d . U P E -1
H20 H 1.4319 0.2876 0.9893 0.053 Uiso 0.5 1 calc R . P E -1
O0AA O 1.3026(14) 0.0349(10) 1.1427(6) 0.042(3) Uani 0.5 1 d . . P A -1


_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
Ru01 N005 2.062(4) . ?
Ru01 N008 2.064(4) . ?
Ru01 N00D 2.059(4) . ?
Ru01 N00E 2.057(5) . ?
Ru01 N00F 2.053(5) . ?
Ru01 N00H 2.060(4) . ?
Ru02 N009 2.054(4) . ?
Ru02 N00A 2.062(4) . ?
Ru02 N00G 2.044(4) . ?
Ru02 N00I 2.077(5) . ?
Ru02 N00J 2.055(6) . ?
Ru02 N00O 2.055(6) . ?
N005 C00L 1.362(6) . ?
N005 C00W 1.347(6) . ?
O006 C01F 1.264(6) . ?
O007 C01W 1.255(7) . ?
N008 C00M 1.357(6) . ?
N008 C00N 1.344(5) . ?
N009 C00K 1.365(6) . ?
N009 C00X 1.341(5) . ?
N00A C01D 1.346(6) . ?
N00A C01N 1.375(7) . ?
O00B C01P 1.253(6) . ?
O00C C01I 1.253(6) . ?
N00D C00T 1.358(6) . ?
N00D C01H 1.351(6) . ?
N00E C00S 1.375(7) . ?
N00E C014 1.334(7) . ?
N00F C00Z 1.352(7) . ?
N00F C018 1.352(7) . ?
N00G C00V 1.355(6) . ?
N00G C015 1.355(6) . ?
N00H C016 1.352(6) . ?
N00H C01L 1.348(7) . ?
N00I C01J 1.341(7) . ?
N00I C01T 1.356(8) . ?
N00J C028 1.363(10) . ?
N00J C02A 1.27(2) . ?
N00J C20 1.463(19) . ?
C00K C00V 1.482(6) . ?
C00K C01A 1.380(6) . ?
C00L C00U 1.389(7) . ?
C00L C00Z 1.485(7) . ?
C00M C00T 1.470(6) . ?
C00M C01C 1.390(6) . ?
C00N H00N 0.9500 . ?
C00N C012 1.378(6) . ?
N00O C020 1.347(10) . ?
N00O C025 1.296(13) . ?
N00O C11 1.63(3) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.371(6) . ?
C00P C010 1.375(6) . ?
C00Q C00X 1.380(6) . ?
C00Q C017 1.378(7) . ?
C00Q C01I 1.513(6) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.392(6) . ?
C00R C013 1.375(7) . ?
C00S C01L 1.466(8) . ?
C00S C01Q 1.393(9) . ?
C00T C00Y 1.393(6) . ?
C00U H00U 0.9500 . ?
C00U C01S 1.380(6) . ?
C00W H00W 0.9500 . ?
C00W C01B 1.376(6) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z C01U 1.368(8) . ?
C010 H010 0.9500 . ?
C010 C019 1.376(7) . ?
C011 H011 0.9500 . ?
C011 C012 1.374(7) . ?
C011 C01C 1.388(7) . ?
C012 C01P 1.513(6) . ?
C013 C01F 1.519(6) . ?
C013 C01H 1.366(6) . ?
C014 H014 0.9500 . ?
C014 C01G 1.381(9) . ?
C015 H015 0.9500 . ?
C015 C019 1.374(7) . ?
C016 H016 0.9500 . ?
C016 C01V 1.373(8) . ?
C017 H017 0.9500 . ?
C017 C01A 1.389(6) . ?
C018 H018 0.9500 . ?
C018 C01X 1.378(9) . ?
C019 C01W 1.515(7) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01S 1.370(7) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01O 1.371(7) . ?
O01E C01W 1.307(17) . ?
O01E O0AA 0.729(17) . ?
C01F O01M 1.213(15) . ?
C01F O10 1.294(13) . ?
C01G H01G 0.9500 . ?
C01G C01R 1.373(9) . ?
C01H H01H 0.9500 . ?
C01I O01K 1.110(16) . ?
C01I O18 1.346(14) . ?
C01J H01J 0.9500 . ?
C01J C027 1.380(9) . ?
O01K O18 0.733(18) . ?
C01L C023 1.391(8) . ?
O01M O10 0.866(18) . ?
C01N C026 1.365(10) . ?
C01N C028 1.448(10) . ?
C01O H01O 0.9500 . ?
C01O C021 1.374(8) . ?
C01P O2 1.352(10) . ?
C01P O6 1.225(11) . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.362(9) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01T C020 1.461(11) . ?
C01T C029 1.418(10) . ?
C01U H01U 0.9500 . ?
C01U C01Y 1.394(9) . ?
C01V H01V 0.9500 . ?
C01V C022 1.356(10) . ?
C01W O0AA 1.213(18) . ?
C01X H01X 0.9500 . ?
C01X C01Y 1.364(9) . ?
C01Y H01Y 0.9500 . ?
C020 C02H 1.378(12) . ?
C020 C12 1.57(3) . ?
C021 H021 0.9500 . ?
C021 C026 1.385(9) . ?
C022 H022 0.9500 . ?
C022 C023 1.412(10) . ?
C023 H023 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02B 1.372(16) . ?
C025 C14 1.39(3) . ?
C025 C11 0.60(3) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02D 1.370(11) . ?
C028 C5 1.505(16) . ?
C028 C0AA 1.467(14) . ?
C029 H029 0.9500 . ?
C029 C02D 1.340(12) . ?
C02A H02A 0.9500 . ?
C02A C7 1.37(2) . ?
C02A C19 1.35(3) . ?
C02A C20 0.63(2) . ?
C02B H02B 0.9500 . ?
C02B C02E 1.409(15) . ?
C02B C10 0.88(3) . ?
C02B C12 1.87(3) . ?
C02B C14 0.73(2) . ?
C02B C11 1.71(4) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02H 1.383(14) . ?
C02E C10 0.88(3) . ?
C02E C12 0.97(3) . ?
C02H H02H 0.9500 . ?
C02H C12 0.75(2) . ?
C5 H5 0.9500 . ?
C5 C9 1.35(2) . ?
C5 C0AA 1.009(18) . ?
C7 H7 0.9500 . ?
C7 C9 1.36(2) . ?
C7 C8 1.19(2) . ?
C7 C0AA 2.04(2) . ?
C7 C19 0.97(2) . ?
C7 C20 1.79(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.17(2) . ?
C9 C0AA 1.35(2) . ?
C10 H10 0.9500 . ?
C10 C12 1.42(4) . ?
C10 C14 1.31(4) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C14 C11 1.46(4) . ?
C8 H8 0.9500 . ?
C8 C0AA 1.38(2) . ?
C8 C19 1.40(2) . ?
C0AA H0AA 0.9500 . ?
C11 H11 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.40(2) . ?
O2 O6 0.988(12) . ?
C20 H20 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
N005 Ru01 N008 92.44(14) . . ?
N00D Ru01 N005 89.63(15) . . ?
N00D Ru01 N008 78.84(14) . . ?
N00D Ru01 N00H 93.62(16) . . ?
N00E Ru01 N005 98.19(16) . . ?
N00E Ru01 N008 96.85(16) . . ?
N00E Ru01 N00D 171.26(16) . . ?
N00E Ru01 N00H 78.99(17) . . ?
N00F Ru01 N005 78.58(16) . . ?
N00F Ru01 N008 169.12(17) . . ?
N00F Ru01 N00D 94.83(16) . . ?
N00F Ru01 N00E 90.56(12) . . ?
N00F Ru01 N00H 95.53(16) . . ?
N00H Ru01 N005 173.51(16) . . ?
N00H Ru01 N008 93.71(15) . . ?
N009 Ru02 N00A 91.99(16) . . ?
N009 Ru02 N00I 92.83(16) . . ?
N009 Ru02 N00J 169.6(2) . . ?
N009 Ru02 N00O 98.34(19) . . ?
N00A Ru02 N00I 174.92(18) . . ?
N00G Ru02 N009 79.05(14) . . ?
N00G Ru02 N00A 89.59(16) . . ?
N00G Ru02 N00I 92.87(17) . . ?
N00G Ru02 N00J 95.9(2) . . ?
N00G Ru02 N00O 170.7(2) . . ?
N00J Ru02 N00A 78.8(2) . . ?
N00J Ru02 N00I 96.6(2) . . ?
N00O Ru02 N00A 99.5(2) . . ?
N00O Ru02 N00I 78.2(2) . . ?
N00O Ru02 N00J 88.05(17) . . ?
C00L N005 Ru01 114.5(3) . . ?
C00W N005 Ru01 127.3(3) . . ?
C00W N005 C00L 118.0(4) . . ?
C00M N008 Ru01 115.3(3) . . ?
C00N N008 Ru01 125.8(3) . . ?
C00N N008 C00M 118.3(4) . . ?
C00K N009 Ru02 115.4(3) . . ?
C00X N009 Ru02 126.4(3) . . ?
C00X N009 C00K 117.6(4) . . ?
C01D N00A Ru02 127.7(4) . . ?
C01D N00A C01N 116.4(5) . . ?
C01N N00A Ru02 115.4(4) . . ?
C00T N00D Ru01 115.6(3) . . ?
C01H N00D Ru01 125.5(3) . . ?
C01H N00D C00T 118.5(4) . . ?
C00S N00E Ru01 115.1(4) . . ?
C014 N00E Ru01 126.6(4) . . ?
C014 N00E C00S 118.4(5) . . ?
C00Z N00F Ru01 116.6(4) . . ?
C00Z N00F C018 117.0(5) . . ?
C018 N00F Ru01 126.4(4) . . ?
C00V N00G Ru02 116.4(3) . . ?
C00V N00G C015 117.8(4) . . ?
C015 N00G Ru02 125.2(3) . . ?
C016 N00H Ru01 126.2(4) . . ?
C01L N00H Ru01 115.8(3) . . ?
C01L N00H C016 117.9(5) . . ?
C01J N00I Ru02 126.2(4) . . ?
C01J N00I C01T 118.2(5) . . ?
C01T N00I Ru02 115.6(4) . . ?
C028 N00J Ru02 114.2(5) . . ?
C028 N00J C20 127.8(9) . . ?
C02A N00J Ru02 136.3(9) . . ?
C02A N00J C028 108.7(9) . . ?
C02A N00J C20 25.3(9) . . ?
C20 N00J Ru02 117.2(8) . . ?
N009 C00K C00V 114.7(4) . . ?
N009 C00K C01A 122.1(4) . . ?
C01A C00K C00V 123.2(4) . . ?
N005 C00L C00U 121.1(4) . . ?
N005 C00L C00Z 115.1(4) . . ?
C00U C00L C00Z 123.8(4) . . ?
N008 C00M C00T 115.1(4) . . ?
N008 C00M C01C 121.9(4) . . ?
C01C C00M C00T 122.9(4) . . ?
N008 C00N H00N 118.8 . . ?
N008 C00N C012 122.5(4) . . ?
C012 C00N H00N 118.8 . . ?
C020 N00O Ru02 116.0(5) . . ?
C020 N00O C11 131.2(13) . . ?
C025 N00O Ru02 129.7(6) . . ?
C025 N00O C020 114.2(8) . . ?
C025 N00O C11 19.6(13) . . ?
C11 N00O Ru02 111.6(12) . . ?
C00V C00P H00P 120.1 . . ?
C00V C00P C010 119.8(4) . . ?
C010 C00P H00P 120.1 . . ?
C00X C00Q C01I 119.3(4) . . ?
C017 C00Q C00X 119.1(4) . . ?
C017 C00Q C01I 121.6(4) . . ?
C00Y C00R H00R 120.2 . . ?
C013 C00R H00R 120.2 . . ?
C013 C00R C00Y 119.6(4) . . ?
N00E C00S C01L 114.9(5) . . ?
N00E C00S C01Q 120.0(6) . . ?
C01Q C00S C01L 125.1(6) . . ?
N00D C00T C00M 114.6(4) . . ?
N00D C00T C00Y 121.4(4) . . ?
C00Y C00T C00M 124.0(4) . . ?
C00L C00U H00U 120.1 . . ?
C01S C00U C00L 119.8(4) . . ?
C01S C00U H00U 120.1 . . ?
N00G C00V C00K 114.0(4) . . ?
N00G C00V C00P 121.8(4) . . ?
C00P C00V C00K 124.1(4) . . ?
N005 C00W H00W 118.8 . . ?
N005 C00W C01B 122.4(4) . . ?
C01B C00W H00W 118.8 . . ?
N009 C00X C00Q 123.1(4) . . ?
N009 C00X H00X 118.4 . . ?
C00Q C00X H00X 118.4 . . ?
C00R C00Y C00T 118.6(4) . . ?
C00R C00Y H00Y 120.7 . . ?
C00T C00Y H00Y 120.7 . . ?
N00F C00Z C00L 113.5(5) . . ?
N00F C00Z C01U 123.2(5) . . ?
C01U C00Z C00L 123.2(5) . . ?
C00P C010 H010 120.4 . . ?
C00P C010 C019 119.2(5) . . ?
C019 C010 H010 120.4 . . ?
C012 C011 H011 120.3 . . ?
C012 C011 C01C 119.4(5) . . ?
C01C C011 H011 120.3 . . ?
C00N C012 C01P 119.2(5) . . ?
C011 C012 C00N 119.3(4) . . ?
C011 C012 C01P 121.5(4) . . ?
C00R C013 C01F 122.3(4) . . ?
C01H C013 C00R 119.2(4) . . ?
C01H C013 C01F 118.5(4) . . ?
N00E C014 H014 118.3 . . ?
N00E C014 C01G 123.5(6) . . ?
C01G C014 H014 118.3 . . ?
N00G C015 H015 118.7 . . ?
N00G C015 C019 122.5(4) . . ?
C019 C015 H015 118.7 . . ?
N00H C016 H016 118.6 . . ?
N00H C016 C01V 122.8(6) . . ?
C01V C016 H016 118.6 . . ?
C00Q C017 H017 120.6 . . ?
C00Q C017 C01A 118.8(4) . . ?
C01A C017 H017 120.6 . . ?
N00F C018 H018 118.7 . . ?
N00F C018 C01X 122.5(6) . . ?
C01X C018 H018 118.7 . . ?
C010 C019 C01W 122.3(5) . . ?
C015 C019 C010 118.8(4) . . ?
C015 C019 C01W 118.8(5) . . ?
C00K C01A C017 119.3(4) . . ?
C00K C01A H01A 120.4 . . ?
C017 C01A H01A 120.4 . . ?
C00W C01B H01B 120.1 . . ?
C01S C01B C00W 119.8(5) . . ?
C01S C01B H01B 120.1 . . ?
C00M C01C H01C 120.7 . . ?
C011 C01C C00M 118.6(5) . . ?
C011 C01C H01C 120.7 . . ?
N00A C01D H01D 118.0 . . ?
N00A C01D C01O 124.0(5) . . ?
C01O C01D H01D 118.0 . . ?
O0AA O01E C01W 66(2) . . ?
O006 C01F C013 115.2(4) . . ?
O006 C01F O10 123.9(7) . . ?
O01M C01F O006 120.6(8) . . ?
O01M C01F C013 120.2(8) . . ?
O01M C01F O10 40.3(9) . . ?
O10 C01F C013 116.0(7) . . ?
C014 C01G H01G 121.1 . . ?
C01R C01G C014 117.8(6) . . ?
C01R C01G H01G 121.1 . . ?
N00D C01H C013 122.7(4) . . ?
N00D C01H H01H 118.6 . . ?
C013 C01H H01H 118.6 . . ?
O00C C01I C00Q 115.1(5) . . ?
O00C C01I O18 124.0(8) . . ?
O01K C01I O00C 122.2(9) . . ?
O01K C01I C00Q 119.6(8) . . ?
O01K C01I O18 33.0(11) . . ?
O18 C01I C00Q 117.9(8) . . ?
N00I C01J H01J 118.4 . . ?
N00I C01J C027 123.3(7) . . ?
C027 C01J H01J 118.4 . . ?
O18 O01K C01I 91(3) . . ?
N00H C01L C00S 115.2(5) . . ?
N00H C01L C023 122.5(6) . . ?
C023 C01L C00S 122.2(6) . . ?
O10 O01M C01F 74.9(17) . . ?
N00A C01N C028 113.0(6) . . ?
C026 C01N N00A 122.4(6) . . ?
C026 C01N C028 124.6(6) . . ?
C01D C01O H01O 120.8 . . ?
C01D C01O C021 118.4(5) . . ?
C021 C01O H01O 120.8 . . ?
O00B C01P C012 116.1(5) . . ?
O00B C01P O2 123.7(5) . . ?
O2 C01P C012 115.8(5) . . ?
O6 C01P O00B 121.6(6) . . ?
O6 C01P C012 116.0(6) . . ?
O6 C01P O2 44.7(6) . . ?
C00S C01Q H01Q 120.0 . . ?
C01R C01Q C00S 119.9(6) . . ?
C01R C01Q H01Q 120.0 . . ?
C01G C01R H01R 119.8 . . ?
C01Q C01R C01G 120.3(6) . . ?
C01Q C01R H01R 119.8 . . ?
C00U C01S H01S 120.7 . . ?
C01B C01S C00U 118.6(5) . . ?
C01B C01S H01S 120.7 . . ?
N00I C01T C020 114.4(6) . . ?
N00I C01T C029 120.0(7) . . ?
C029 C01T C020 125.6(7) . . ?
C00Z C01U H01U 120.5 . . ?
C00Z C01U C01Y 119.0(6) . . ?
C01Y C01U H01U 120.5 . . ?
C016 C01V H01V 120.2 . . ?
C022 C01V C016 119.6(6) . . ?
C022 C01V H01V 120.2 . . ?
O007 C01W C019 115.7(5) . . ?
O007 C01W O01E 125.2(8) . . ?
O01E C01W C019 115.7(8) . . ?
O0AA C01W O007 123.2(8) . . ?
O0AA C01W C019 118.4(9) . . ?
O0AA C01W O01E 33.4(8) . . ?
C018 C01X H01X 120.0 . . ?
C01Y C01X C018 119.9(6) . . ?
C01Y C01X H01X 120.0 . . ?
C01U C01Y H01Y 120.8 . . ?
C01X C01Y C01U 118.4(6) . . ?
C01X C01Y H01Y 120.8 . . ?
N00O C020 C01T 115.7(6) . . ?
N00O C020 C02H 127.6(8) . . ?
N00O C020 C12 104.8(13) . . ?
C01T C020 C12 136.4(13) . . ?
C02H C020 C01T 116.7(8) . . ?
C02H C020 C12 28.5(10) . . ?
C01O C021 H021 120.3 . . ?
C01O C021 C026 119.4(6) . . ?
C026 C021 H021 120.3 . . ?
C01V C022 H022 120.3 . . ?
C01V C022 C023 119.4(6) . . ?
C023 C022 H022 120.3 . . ?
C01L C023 C022 117.8(7) . . ?
C01L C023 H023 121.1 . . ?
C022 C023 H023 121.1 . . ?
N00O C025 H025 117.4 . . ?
N00O C025 C02B 125.3(10) . . ?
N00O C025 C14 146.0(18) . . ?
C02B C025 H025 117.4 . . ?
C02B C025 C14 30.8(10) . . ?
C14 C025 H025 91.9 . . ?
C11 C025 N00O 114(4) . . ?
C11 C025 H025 27.3 . . ?
C11 C025 C02B 115(4) . . ?
C11 C025 C14 84(4) . . ?
C01N C026 C021 119.3(6) . . ?
C01N C026 H026 120.4 . . ?
C021 C026 H026 120.4 . . ?
C01J C027 H027 120.8 . . ?
C02D C027 C01J 118.3(7) . . ?
C02D C027 H027 120.8 . . ?
N00J C028 C01N 117.2(6) . . ?
N00J C028 C5 127.5(8) . . ?
N00J C028 C0AA 109.3(9) . . ?
C01N C028 C5 113.1(9) . . ?
C01N C028 C0AA 128.6(8) . . ?
C0AA C028 C5 39.7(7) . . ?
C01T C029 H029 120.0 . . ?
C02D C029 C01T 120.1(8) . . ?
C02D C029 H029 120.0 . . ?
N00J C02A H02A 114.5 . . ?
N00J C02A C7 131.0(15) . . ?
N00J C02A C19 137(2) . . ?
C7 C02A H02A 114.5 . . ?
C19 C02A H02A 90.8 . . ?
C19 C02A C7 41.9(11) . . ?
C20 C02A N00J 94(4) . . ?
C20 C02A H02A 42.9 . . ?
C20 C02A C7 122(4) . . ?
C20 C02A C19 81(4) . . ?
C025 C02B H02B 120.6 . . ?
C025 C02B C02E 118.8(10) . . ?
C025 C02B C12 91.0(12) . . ?
C025 C02B C11 18.5(11) . . ?
C02E C02B H02B 120.6 . . ?
C02E C02B C12 30.7(11) . . ?
C02E C02B C11 134.8(13) . . ?
C10 C02B C025 129(2) . . ?
C10 C02B H02B 99.4 . . ?
C10 C02B C02E 36.7(18) . . ?
C10 C02B C12 47(2) . . ?
C10 C02B C11 133(3) . . ?
C12 C02B H02B 145.8 . . ?
C14 C02B C025 76(3) . . ?
C14 C02B H02B 55.0 . . ?
C14 C02B C02E 145(4) . . ?
C14 C02B C10 109(4) . . ?
C14 C02B C12 131(3) . . ?
C14 C02B C11 58(3) . . ?
C11 C02B H02B 103.8 . . ?
C11 C02B C12 105.0(16) . . ?
C027 C02D H02D 120.0 . . ?
C029 C02D C027 120.1(7) . . ?
C029 C02D H02D 120.0 . . ?
C02B C02E H02E 121.0 . . ?
C02H C02E C02B 118.1(10) . . ?
C02H C02E H02E 121.0 . . ?
C10 C02E C02B 37(2) . . ?
C10 C02E H02E 99.3 . . ?
C10 C02E C02H 130(3) . . ?
C10 C02E C12 100(3) . . ?
C12 C02E C02B 102(2) . . ?
C12 C02E H02E 129.2 . . ?
C12 C02E C02H 31.4(16) . . ?
C020 C02H C02E 115.6(10) . . ?
C020 C02H H02H 122.2 . . ?
C02E C02H H02H 122.2 . . ?
C12 C02H C020 90(3) . . ?
C12 C02H C02E 43(3) . . ?
C12 C02H H02H 133.3 . . ?
C028 C5 H5 124.6 . . ?
C9 C5 C028 110.7(14) . . ?
C9 C5 H5 124.6 . . ?
C0AA C5 C028 68.2(12) . . ?
C0AA C5 H5 130.8 . . ?
C0AA C5 C9 68.2(15) . . ?
C02A C7 H7 121.4 . . ?
C02A C7 C0AA 84.5(12) . . ?
C02A C7 C20 17.3(12) . . ?
C9 C7 C02A 117.1(15) . . ?
C9 C7 H7 121.4 . . ?
C9 C7 C0AA 41.2(9) . . ?
C9 C7 C20 130.1(13) . . ?
C8 C7 C02A 108.9(17) . . ?
C8 C7 H7 104.2 . . ?
C8 C7 C9 54.5(14) . . ?
C8 C7 C0AA 40.7(11) . . ?
C8 C7 C20 106.0(17) . . ?
C0AA C7 H7 144.5 . . ?
C19 C7 C02A 67.7(17) . . ?
C19 C7 H7 72.3 . . ?
C19 C7 C9 134(3) . . ?
C19 C7 C8 80(2) . . ?
C19 C7 C0AA 100.3(19) . . ?
C19 C7 C20 50.9(14) . . ?
C20 C7 H7 107.3 . . ?
C20 C7 C0AA 92.2(10) . . ?
C5 C9 C7 122.2(14) . . ?
C5 C9 H9 118.9 . . ?
C5 C9 C0AA 43.9(9) . . ?
C7 C9 H9 118.9 . . ?
C8 C9 C5 109.3(17) . . ?
C8 C9 C7 55.4(13) . . ?
C8 C9 H9 104.2 . . ?
C8 C9 C0AA 65.5(14) . . ?
C0AA C9 C7 97.5(15) . . ?
C0AA C9 H9 127.7 . . ?
C02B C10 C02E 107(3) . . ?
C02B C10 H10 127.1 . . ?
C02B C10 C12 107(3) . . ?
C02B C10 C14 32(2) . . ?
C02E C10 H10 89.2 . . ?
C02E C10 C12 43(2) . . ?
C02E C10 C14 139(4) . . ?
C12 C10 H10 117.8 . . ?
C14 C10 H10 117.8 . . ?
C14 C10 C12 124(3) . . ?
C020 C12 C02B 100.1(15) . . ?
C020 C12 H12 117.1 . . ?
C02B C12 H12 142.0 . . ?
C02E C12 C020 132(3) . . ?
C02E C12 C02B 47.6(16) . . ?
C02E C12 C10 37.6(19) . . ?
C02E C12 H12 97.9 . . ?
C02H C12 C020 61(2) . . ?
C02H C12 C02B 127(3) . . ?
C02H C12 C02E 106(4) . . ?
C02H C12 C10 141(4) . . ?
C02H C12 H12 71.0 . . ?
C10 C12 C020 126(2) . . ?
C10 C12 C02B 26.7(13) . . ?
C10 C12 H12 117.1 . . ?
C025 C14 H14 140.4 . . ?
C025 C14 C11 24.0(11) . . ?
C02B C14 C025 73(2) . . ?
C02B C14 C10 39(3) . . ?
C02B C14 H14 130.8 . . ?
C02B C14 C11 97(3) . . ?
C10 C14 C025 98(2) . . ?
C10 C14 H14 120.2 . . ?
C10 C14 C11 120(3) . . ?
C11 C14 H14 120.2 . . ?
C7 C8 H8 118.2 . . ?
C7 C8 C0AA 105.0(17) . . ?
C7 C8 C19 43.3(13) . . ?
C9 C8 C7 70.1(19) . . ?
C9 C8 H8 93.2 . . ?
C9 C8 C0AA 63.5(13) . . ?
C9 C8 C19 113(2) . . ?
C0AA C8 H8 119.8 . . ?
C0AA C8 C19 120.4(14) . . ?
C19 C8 H8 119.8 . . ?
C028 C0AA C7 95.8(9) . . ?
C028 C0AA H0AA 117.2 . . ?
C5 C0AA C028 72.2(12) . . ?
C5 C0AA C7 96.2(15) . . ?
C5 C0AA C9 67.9(14) . . ?
C5 C0AA C8 118.8(17) . . ?
C5 C0AA H0AA 78.9 . . ?
C7 C0AA H0AA 142.5 . . ?
C9 C0AA C028 112.9(12) . . ?
C9 C0AA C7 41.3(9) . . ?
C9 C0AA C8 51.0(11) . . ?
C9 C0AA H0AA 105.3 . . ?
C8 C0AA C028 125.6(13) . . ?
C8 C0AA C7 34.3(10) . . ?
C8 C0AA H0AA 117.2 . . ?
N00O C11 C02B 90.4(14) . . ?
N00O C11 H11 123.6 . . ?
C025 C11 N00O 47(3) . . ?
C025 C11 C02B 47(4) . . ?
C025 C11 C14 72(4) . . ?
C025 C11 H11 153.9 . . ?
C02B C11 H11 144.1 . . ?
C14 C11 N00O 113(2) . . ?
C14 C11 C02B 25.3(11) . . ?
C14 C11 H11 123.6 . . ?
C02A C19 C8 98.6(15) . . ?
C02A C19 H19 136.8 . . ?
C02A C19 C20 26.3(9) . . ?
C7 C19 C02A 70.4(18) . . ?
C7 C19 C8 56.6(17) . . ?
C7 C19 H19 115.5 . . ?
C7 C19 C20 96(2) . . ?
C8 C19 H19 120.8 . . ?
C20 C19 C8 118.4(15) . . ?
C20 C19 H19 120.8 . . ?
O01M O10 C01F 64.8(14) . . ?
O01K O18 C01I 55.5(19) . . ?
O6 O2 C01P 60.8(8) . . ?
O2 O6 C01P 74.5(9) . . ?
N00J C20 C7 95.2(10) . . ?
N00J C20 H20 121.3 . . ?
C02A C20 N00J 60(3) . . ?
C02A C20 C7 41(3) . . ?
C02A C20 C19 73(3) . . ?
C02A C20 H20 139.7 . . ?
C7 C20 H20 136.2 . . ?
C19 C20 N00J 117.3(15) . . ?
C19 C20 C7 32.8(10) . . ?
C19 C20 H20 121.3 . . ?
O01E O0AA C01W 80(2) . . ?

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
Ru01 N005 C00L C00U -169.0(3) . . . . ?
Ru01 N005 C00L C00Z 13.5(5) . . . . ?
Ru01 N005 C00W C01B 171.2(3) . . . . ?
Ru01 N008 C00M C00T -5.9(5) . . . . ?
Ru01 N008 C00M C01C 171.8(4) . . . . ?
Ru01 N008 C00N C012 -169.3(3) . . . . ?
Ru01 N00D C00T C00M -6.7(5) . . . . ?
Ru01 N00D C00T C00Y 172.6(4) . . . . ?
Ru01 N00D C01H C013 -171.8(4) . . . . ?
Ru01 N00E C00S C01L 1.0(6) . . . . ?
Ru01 N00E C00S C01Q -178.3(4) . . . . ?
Ru01 N00E C014 C01G 176.2(4) . . . . ?
Ru01 N00F C00Z C00L -3.8(6) . . . . ?
Ru01 N00F C00Z C01U -180.0(5) . . . . ?
Ru01 N00F C018 C01X 178.9(5) . . . . ?
Ru01 N00H C016 C01V -174.5(4) . . . . ?
Ru01 N00H C01L C00S -0.6(6) . . . . ?
Ru01 N00H C01L C023 176.5(4) . . . . ?
Ru02 N009 C00K C00V 6.1(5) . . . . ?
Ru02 N009 C00K C01A -171.2(4) . . . . ?
Ru02 N009 C00X C00Q 168.4(3) . . . . ?
Ru02 N00A C01D C01O -170.2(4) . . . . ?
Ru02 N00A C01N C026 169.4(5) . . . . ?
Ru02 N00A C01N C028 -11.9(8) . . . . ?
Ru02 N00G C00V C00K 6.3(5) . . . . ?
Ru02 N00G C00V C00P -171.1(4) . . . . ?
Ru02 N00G C015 C019 169.8(4) . . . . ?
Ru02 N00I C01J C027 175.8(4) . . . . ?
Ru02 N00I C01T C020 1.5(7) . . . . ?
Ru02 N00I C01T C029 -177.9(5) . . . . ?
Ru02 N00J C028 C01N 3.7(11) . . . . ?
Ru02 N00J C028 C5 -158.1(11) . . . . ?
Ru02 N00J C028 C0AA 161.3(7) . . . . ?
Ru02 N00J C02A C7 171.3(16) . . . . ?
Ru02 N00J C02A C19 -129.6(18) . . . . ?
Ru02 N00J C02A C20 -48(5) . . . . ?
Ru02 N00J C20 C02A 145(3) . . . . ?
Ru02 N00J C20 C7 166.4(8) . . . . ?
Ru02 N00J C20 C19 -168.2(13) . . . . ?
Ru02 N00O C020 C01T -2.3(8) . . . . ?
Ru02 N00O C020 C02H -179.8(9) . . . . ?
Ru02 N00O C020 C12 161.0(12) . . . . ?
Ru02 N00O C025 C02B -174.7(9) . . . . ?
Ru02 N00O C025 C14 -141(2) . . . . ?
Ru02 N00O C025 C11 -25(6) . . . . ?
Ru02 N00O C11 C025 160(5) . . . . ?
Ru02 N00O C11 C02B 178.9(10) . . . . ?
Ru02 N00O C11 C14 -169(2) . . . . ?
N005 C00L C00U C01S -4.8(7) . . . . ?
N005 C00L C00Z N00F -6.5(6) . . . . ?
N005 C00L C00Z C01U 169.7(5) . . . . ?
N005 C00W C01B C01S -1.1(7) . . . . ?
O006 C01F O01M O10 -107.7(15) . . . . ?
O006 C01F O10 O01M 99.0(18) . . . . ?
O007 C01W O0AA O01E 105(2) . . . . ?
N008 C00M C00T N00D 8.3(6) . . . . ?
N008 C00M C00T C00Y -171.0(5) . . . . ?
N008 C00M C01C C011 -2.1(7) . . . . ?
N008 C00N C012 C011 -0.9(7) . . . . ?
N008 C00N C012 C01P 177.6(4) . . . . ?
N009 C00K C00V N00G -8.1(6) . . . . ?
N009 C00K C00V C00P 169.2(5) . . . . ?
N009 C00K C01A C017 1.1(7) . . . . ?
N00A C01D C01O C021 1.3(8) . . . . ?
N00A C01N C026 C021 2.2(11) . . . . ?
N00A C01N C028 N00J 5.3(11) . . . . ?
N00A C01N C028 C5 169.7(9) . . . . ?
N00A C01N C028 C0AA -147.2(11) . . . . ?
O00B C01P O2 O6 -102.9(9) . . . . ?
O00B C01P O6 O2 107.7(9) . . . . ?
O00C C01I O01K O18 -104(2) . . . . ?
O00C C01I O18 O01K 98(2) . . . . ?
N00D C00T C00Y C00R 0.2(8) . . . . ?
N00E C00S C01L N00H -0.2(7) . . . . ?
N00E C00S C01L C023 -177.4(5) . . . . ?
N00E C00S C01Q C01R 1.5(9) . . . . ?
N00E C014 C01G C01R 2.2(9) . . . . ?
N00F C00Z C01U C01Y 1.8(10) . . . . ?
N00F C018 C01X C01Y 0.3(10) . . . . ?
N00G C015 C019 C010 1.4(8) . . . . ?
N00G C015 C019 C01W -176.9(5) . . . . ?
N00H C016 C01V C022 -2.7(9) . . . . ?
N00H C01L C023 C022 -0.7(8) . . . . ?
N00I C01J C027 C02D 0.7(10) . . . . ?
N00I C01T C020 N00O 0.5(9) . . . . ?
N00I C01T C020 C02H 178.2(8) . . . . ?
N00I C01T C020 C12 -155.7(17) . . . . ?
N00I C01T C029 C02D 2.8(10) . . . . ?
N00J C028 C5 C9 -20(2) . . . . ?
N00J C028 C5 C0AA -74.2(17) . . . . ?
N00J C028 C0AA C5 126.0(14) . . . . ?
N00J C028 C0AA C7 31.3(11) . . . . ?
N00J C028 C0AA C9 70.4(15) . . . . ?
N00J C028 C0AA C8 12.9(19) . . . . ?
N00J C02A C7 C9 -10(4) . . . . ?
N00J C02A C7 C8 49(3) . . . . ?
N00J C02A C7 C0AA 15(2) . . . . ?
N00J C02A C7 C19 119(3) . . . . ?
N00J C02A C7 C20 132(7) . . . . ?
N00J C02A C19 C7 -104(3) . . . . ?
N00J C02A C19 C8 -54(3) . . . . ?
N00J C02A C19 C20 87(4) . . . . ?
N00J C02A C20 C7 -146(5) . . . . ?
N00J C02A C20 C19 -137.0(18) . . . . ?
C00K N009 C00X C00Q -1.7(7) . . . . ?
C00L N005 C00W C01B -3.5(6) . . . . ?
C00L C00U C01S C01B 0.1(7) . . . . ?
C00L C00Z C01U C01Y -174.0(6) . . . . ?
C00M N008 C00N C012 1.6(6) . . . . ?
C00M C00T C00Y C00R 179.5(5) . . . . ?
C00N N008 C00M C00T -177.7(4) . . . . ?
C00N N008 C00M C01C 0.0(7) . . . . ?
C00N C012 C01P O00B 176.2(5) . . . . ?
C00N C012 C01P O2 -26.6(8) . . . . ?
C00N C012 C01P O6 23.5(10) . . . . ?
N00O C020 C02H C02E -6.5(16) . . . . ?
N00O C020 C02H C12 -42(3) . . . . ?
N00O C020 C12 C02B 20.2(15) . . . . ?
N00O C020 C12 C02E 61(4) . . . . ?
N00O C020 C12 C02H 147(3) . . . . ?
N00O C020 C12 C10 12(3) . . . . ?
N00O C025 C02B C02E -3(2) . . . . ?
N00O C025 C02B C10 40(3) . . . . ?
N00O C025 C02B C12 10.4(16) . . . . ?
N00O C025 C02B C14 143(3) . . . . ?
N00O C025 C02B C11 150(7) . . . . ?
N00O C025 C14 C02B -62(4) . . . . ?
N00O C025 C14 C10 -32(4) . . . . ?
N00O C025 C14 C11 124(6) . . . . ?
N00O C025 C11 C02B -153(5) . . . . ?
N00O C025 C11 C14 -150(3) . . . . ?
C00P C010 C019 C015 -0.9(8) . . . . ?
C00P C010 C019 C01W 177.4(5) . . . . ?
C00Q C017 C01A C00K -0.5(7) . . . . ?
C00Q C01I O01K O18 97(2) . . . . ?
C00Q C01I O18 O01K -102(2) . . . . ?
C00R C013 C01F O006 -5.2(8) . . . . ?
C00R C013 C01F O01M 152.7(11) . . . . ?
C00R C013 C01F O10 -161.6(9) . . . . ?
C00R C013 C01H N00D -0.4(8) . . . . ?
C00S N00E C014 C01G -2.3(9) . . . . ?
C00S C01L C023 C022 176.2(5) . . . . ?
C00S C01Q C01R C01G -1.7(9) . . . . ?
C00T N00D C01H C013 0.5(7) . . . . ?
C00T C00M C01C C011 175.5(5) . . . . ?
C00U C00L C00Z N00F 176.1(5) . . . . ?
C00U C00L C00Z C01U -7.8(8) . . . . ?
C00V N00G C015 C019 -1.4(7) . . . . ?
C00V C00K C01A C017 -175.9(5) . . . . ?
C00V C00P C010 C019 0.4(8) . . . . ?
C00W N005 C00L C00U 6.4(6) . . . . ?
C00W N005 C00L C00Z -171.2(4) . . . . ?
C00W C01B C01S C00U 2.8(7) . . . . ?
C00X N009 C00K C00V 177.2(4) . . . . ?
C00X N009 C00K C01A -0.1(7) . . . . ?
C00X C00Q C017 C01A -1.1(7) . . . . ?
C00X C00Q C01I O00C -179.4(5) . . . . ?
C00X C00Q C01I O01K -18.6(11) . . . . ?
C00X C00Q C01I O18 19.2(11) . . . . ?
C00Y C00R C013 C01F -177.2(5) . . . . ?
C00Y C00R C013 C01H 0.2(8) . . . . ?
C00Z N00F C018 C01X -1.4(9) . . . . ?
C00Z C00L C00U C01S 172.6(5) . . . . ?
C00Z C01U C01Y C01X -2.8(10) . . . . ?
C010 C00P C00V N00G -0.5(8) . . . . ?
C010 C00P C00V C00K -177.6(5) . . . . ?
C010 C019 C01W O007 7.0(8) . . . . ?
C010 C019 C01W O01E 167.3(10) . . . . ?
C010 C019 C01W O0AA -155.3(8) . . . . ?
C011 C012 C01P O00B -5.3(7) . . . . ?
C011 C012 C01P O2 151.9(7) . . . . ?
C011 C012 C01P O6 -158.0(8) . . . . ?
C012 C011 C01C C00M 2.7(8) . . . . ?
C012 C01P O2 O6 101.8(9) . . . . ?
C012 C01P O6 O2 -101.3(9) . . . . ?
C013 C00R C00Y C00T -0.2(8) . . . . ?
C013 C01F O01M O10 95.6(18) . . . . ?
C013 C01F O10 O01M -106.9(16) . . . . ?
C014 N00E C00S C01L 179.7(5) . . . . ?
C014 N00E C00S C01Q 0.4(8) . . . . ?
C014 C01G C01R C01Q -0.1(9) . . . . ?
C015 N00G C00V C00K 178.4(4) . . . . ?
C015 N00G C00V C00P 1.0(7) . . . . ?
C015 C019 C01W O007 -174.7(5) . . . . ?
C015 C019 C01W O01E -14.5(12) . . . . ?
C015 C019 C01W O0AA 23.0(11) . . . . ?
C016 N00H C01L C00S -177.8(4) . . . . ?
C016 N00H C01L C023 -0.7(8) . . . . ?
C016 C01V C022 C023 1.1(10) . . . . ?
C017 C00Q C00X N009 2.3(7) . . . . ?
C017 C00Q C01I O00C -0.7(7) . . . . ?
C017 C00Q C01I O01K 160.1(10) . . . . ?
C017 C00Q C01I O18 -162.1(9) . . . . ?
C018 N00F C00Z C00L 176.5(5) . . . . ?
C018 N00F C00Z C01U 0.3(8) . . . . ?
C018 C01X C01Y C01U 1.9(11) . . . . ?
C019 C01W O0AA O01E -94(2) . . . . ?
C01A C00K C00V N00G 169.1(4) . . . . ?
C01A C00K C00V C00P -13.5(8) . . . . ?
C01C C00M C00T N00D -169.4(4) . . . . ?
C01C C00M C00T C00Y 11.3(8) . . . . ?
C01C C011 C012 C00N -1.2(7) . . . . ?
C01C C011 C012 C01P -179.7(5) . . . . ?
C01D N00A C01N C026 -3.6(9) . . . . ?
C01D N00A C01N C028 175.1(6) . . . . ?
C01D C01O C021 C026 -2.8(9) . . . . ?
C01F C013 C01H N00D 177.1(5) . . . . ?
C01H N00D C00T C00M -179.8(4) . . . . ?
C01H N00D C00T C00Y -0.4(7) . . . . ?
C01H C013 C01F O006 177.4(5) . . . . ?
C01H C013 C01F O01M -24.7(12) . . . . ?
C01H C013 C01F O10 21.0(11) . . . . ?
C01I C00Q C00X N009 -179.0(4) . . . . ?
C01I C00Q C017 C01A -179.8(5) . . . . ?
C01J N00I C01T C020 178.6(5) . . . . ?
C01J N00I C01T C029 -0.8(9) . . . . ?
C01J C027 C02D C029 1.3(11) . . . . ?
C01L N00H C016 C01V 2.4(8) . . . . ?
C01L C00S C01Q C01R -177.6(5) . . . . ?
C01N N00A C01D C01O 1.9(8) . . . . ?
C01N C028 C5 C9 178.0(12) . . . . ?
C01N C028 C5 C0AA 123.3(14) . . . . ?
C01N C028 C0AA C5 -79.7(17) . . . . ?
C01N C028 C0AA C7 -174.5(11) . . . . ?
C01N C028 C0AA C9 -135.4(13) . . . . ?
C01N C028 C0AA C8 167.2(14) . . . . ?
C01O C021 C026 C01N 1.1(10) . . . . ?
C01Q C00S C01L N00H 179.0(5) . . . . ?
C01Q C00S C01L C023 1.8(9) . . . . ?
C01T N00I C01J C027 -0.9(8) . . . . ?
C01T C020 C02H C02E 176.1(9) . . . . ?
C01T C020 C02H C12 141(3) . . . . ?
C01T C020 C12 C02B 178.1(9) . . . . ?
C01T C020 C12 C02E -141(3) . . . . ?
C01T C020 C12 C02H -55(4) . . . . ?
C01T C020 C12 C10 170.4(19) . . . . ?
C01T C029 C02D C027 -3.0(11) . . . . ?
C01V C022 C023 C01L 0.5(9) . . . . ?
C020 N00O C025 C02B 2.7(16) . . . . ?
C020 N00O C025 C14 36(3) . . . . ?
C020 N00O C025 C11 153(5) . . . . ?
C020 N00O C11 C025 -34(6) . . . . ?
C020 N00O C11 C02B -15(3) . . . . ?
C020 N00O C11 C14 -2(4) . . . . ?
C020 C01T C029 C02D -176.5(7) . . . . ?
C020 C02H C12 C02B 81(3) . . . . ?
C020 C02H C12 C02E 129(2) . . . . ?
C020 C02H C12 C10 113(5) . . . . ?
C025 N00O C020 C01T 179.9(9) . . . . ?
C025 N00O C020 C02H 2.4(14) . . . . ?
C025 N00O C020 C12 -16.9(15) . . . . ?
C025 N00O C11 C02B 19(4) . . . . ?
C025 N00O C11 C14 31(4) . . . . ?
C025 C02B C02E C02H -1.2(18) . . . . ?
C025 C02B C02E C10 118(4) . . . . ?
C025 C02B C02E C12 28(2) . . . . ?
C025 C02B C10 C02E -87(4) . . . . ?
C025 C02B C10 C12 -42(4) . . . . ?
C025 C02B C10 C14 87(4) . . . . ?
C025 C02B C12 C020 -17.2(15) . . . . ?
C025 C02B C12 C02E -156(2) . . . . ?
C025 C02B C12 C02H -79(4) . . . . ?
C025 C02B C12 C10 149(3) . . . . ?
C025 C02B C14 C10 -127(3) . . . . ?
C025 C02B C14 C11 3(2) . . . . ?
C025 C02B C11 N00O -19(4) . . . . ?
C025 C02B C11 C14 -172(7) . . . . ?
C025 C14 C11 N00O -23(3) . . . . ?
C025 C14 C11 C02B 6(5) . . . . ?
C026 C01N C028 N00J -176.0(8) . . . . ?
C026 C01N C028 C5 -11.6(13) . . . . ?
C026 C01N C028 C0AA 31.5(16) . . . . ?
C028 N00J C02A C7 2(3) . . . . ?
C028 N00J C02A C19 62(2) . . . . ?
C028 N00J C02A C20 143(4) . . . . ?
C028 N00J C20 C02A -46(4) . . . . ?
C028 N00J C20 C7 -24.5(18) . . . . ?
C028 N00J C20 C19 1(2) . . . . ?
C028 C01N C026 C021 -176.4(8) . . . . ?
C028 C5 C9 C7 10(3) . . . . ?
C028 C5 C9 C8 -51(2) . . . . ?
C028 C5 C9 C0AA -54.6(13) . . . . ?
C028 C5 C0AA C7 94.1(8) . . . . ?
C028 C5 C0AA C9 124.8(11) . . . . ?
C028 C5 C0AA C8 121.3(16) . . . . ?
C029 C01T C020 N00O 179.9(6) . . . . ?
C029 C01T C020 C02H -2.4(12) . . . . ?
C029 C01T C020 C12 24(2) . . . . ?
C02A N00J C028 C01N 175.3(13) . . . . ?
C02A N00J C028 C5 13.5(18) . . . . ?
C02A N00J C028 C0AA -27.1(15) . . . . ?
C02A N00J C20 C7 22(3) . . . . ?
C02A N00J C20 C19 47(3) . . . . ?
C02A C7 C9 C5 2(3) . . . . ?
C02A C7 C9 C8 95(2) . . . . ?
C02A C7 C9 C0AA 41(2) . . . . ?
C02A C7 C8 C9 -110.3(18) . . . . ?
C02A C7 C8 C0AA -56(2) . . . . ?
C02A C7 C8 C19 62.2(17) . . . . ?
C02A C7 C19 C8 -115.2(15) . . . . ?
C02A C7 C19 C20 4.8(18) . . . . ?
C02A C7 C20 N00J -30(4) . . . . ?
C02A C7 C20 C19 -165(6) . . . . ?
C02A C19 C20 N00J -42(3) . . . . ?
C02A C19 C20 C7 10(4) . . . . ?
C02B C025 C14 C10 30(2) . . . . ?
C02B C025 C14 C11 -174(6) . . . . ?
C02B C025 C11 N00O 153(5) . . . . ?
C02B C025 C11 C14 4(3) . . . . ?
C02B C02E C02H C020 5.4(17) . . . . ?
C02B C02E C02H C12 64(4) . . . . ?
C02B C02E C10 C12 -96(3) . . . . ?
C02B C02E C10 C14 -5(3) . . . . ?
C02B C02E C12 C020 -60(3) . . . . ?
C02B C02E C12 C02H -126(3) . . . . ?
C02B C02E C12 C10 37(2) . . . . ?
C02B C10 C12 C020 17(4) . . . . ?
C02B C10 C12 C02E -97(4) . . . . ?
C02B C10 C12 C02H -70(7) . . . . ?
C02B C10 C14 C025 -50(3) . . . . ?
C02B C10 C14 C11 -61(4) . . . . ?
C02B C14 C11 N00O -30(4) . . . . ?
C02B C14 C11 C025 -6(5) . . . . ?
C02E C02B C10 C12 44(3) . . . . ?
C02E C02B C10 C14 174(3) . . . . ?
C02E C02B C12 C020 139(3) . . . . ?
C02E C02B C12 C02H 77(4) . . . . ?
C02E C02B C12 C10 -55(3) . . . . ?
C02E C02B C14 C025 121(4) . . . . ?
C02E C02B C14 C10 -6(4) . . . . ?
C02E C02B C14 C11 124(4) . . . . ?
C02E C02B C11 N00O 15(3) . . . . ?
C02E C02B C11 C025 34(7) . . . . ?
C02E C02B C11 C14 -138(4) . . . . ?
C02E C02H C12 C020 -129(2) . . . . ?
C02E C02H C12 C02B -49(3) . . . . ?
C02E C02H C12 C10 -17(4) . . . . ?
C02E C10 C12 C020 114(4) . . . . ?
C02E C10 C12 C02B 97(4) . . . . ?
C02E C10 C12 C02H 27(6) . . . . ?
C02E C10 C14 C025 -41(6) . . . . ?
C02E C10 C14 C02B 9(5) . . . . ?
C02E C10 C14 C11 -53(6) . . . . ?
C02H C020 C12 C02B -127(4) . . . . ?
C02H C020 C12 C02E -86(4) . . . . ?
C02H C020 C12 C10 -134(5) . . . . ?
C02H C02E C10 C02B 85(4) . . . . ?
C02H C02E C10 C12 -12(2) . . . . ?
C02H C02E C10 C14 80(6) . . . . ?
C02H C02E C12 C020 65(3) . . . . ?
C02H C02E C12 C02B 126(3) . . . . ?
C02H C02E C12 C10 163(4) . . . . ?
C5 C028 C0AA C7 -94.7(15) . . . . ?
C5 C028 C0AA C9 -55.6(15) . . . . ?
C5 C028 C0AA C8 -113(2) . . . . ?
C5 C9 C8 C7 116.4(16) . . . . ?
C5 C9 C8 C0AA -2.9(14) . . . . ?
C5 C9 C8 C19 110.8(16) . . . . ?
C5 C9 C0AA C028 58.0(14) . . . . ?
C5 C9 C0AA C7 129.7(17) . . . . ?
C5 C9 C0AA C8 176.1(19) . . . . ?
C7 C02A C19 C8 49.8(16) . . . . ?
C7 C02A C19 C20 -169(4) . . . . ?
C7 C02A C20 N00J 146(5) . . . . ?
C7 C02A C20 C19 9(3) . . . . ?
C7 C9 C8 C0AA -119.2(13) . . . . ?
C7 C9 C8 C19 -5.5(12) . . . . ?
C7 C9 C0AA C028 -71.7(16) . . . . ?
C7 C9 C0AA C5 -129.7(17) . . . . ?
C7 C9 C0AA C8 46.4(13) . . . . ?
C7 C8 C0AA C028 34(2) . . . . ?
C7 C8 C0AA C5 -54(2) . . . . ?
C7 C8 C0AA C9 -58.2(18) . . . . ?
C7 C8 C19 C02A -59.5(18) . . . . ?
C7 C8 C19 C20 -78(2) . . . . ?
C7 C19 C20 N00J -52(3) . . . . ?
C7 C19 C20 C02A -10(4) . . . . ?
C9 C5 C0AA C028 -124.8(11) . . . . ?
C9 C5 C0AA C7 -30.8(10) . . . . ?
C9 C5 C0AA C8 -3.5(17) . . . . ?
C9 C7 C8 C0AA 53.9(14) . . . . ?
C9 C7 C8 C19 172.6(17) . . . . ?
C9 C7 C19 C02A 107(2) . . . . ?
C9 C7 C19 C8 -8.4(19) . . . . ?
C9 C7 C19 C20 112(2) . . . . ?
C9 C7 C20 N00J 16(3) . . . . ?
C9 C7 C20 C02A 46(6) . . . . ?
C9 C7 C20 C19 -119(3) . . . . ?
C9 C8 C0AA C028 92.0(17) . . . . ?
C9 C8 C0AA C5 4(2) . . . . ?
C9 C8 C0AA C7 58.2(18) . . . . ?
C9 C8 C19 C02A -52(2) . . . . ?
C9 C8 C19 C7 7.6(17) . . . . ?
C9 C8 C19 C20 -70(2) . . . . ?
C10 C02B C02E C02H -120(4) . . . . ?
C10 C02B C02E C12 -91(4) . . . . ?
C10 C02B C12 C020 -166(3) . . . . ?
C10 C02B C12 C02E 55(3) . . . . ?
C10 C02B C12 C02H 133(6) . . . . ?
C10 C02B C14 C025 127(3) . . . . ?
C10 C02B C14 C11 130(3) . . . . ?
C10 C02B C11 N00O 67(4) . . . . ?
C10 C02B C11 C025 86(6) . . . . ?
C10 C02B C11 C14 -86(5) . . . . ?
C10 C02E C02H C020 -37(3) . . . . ?
C10 C02E C02H C12 22(5) . . . . ?
C10 C02E C12 C020 -97(4) . . . . ?
C10 C02E C12 C02B -37(2) . . . . ?
C10 C02E C12 C02H -163(4) . . . . ?
C10 C14 C11 N00O 4(4) . . . . ?
C10 C14 C11 C025 28(6) . . . . ?
C10 C14 C11 C02B 34(3) . . . . ?
C12 C020 C02H C02E 36(3) . . . . ?
C12 C02B C02E C02H -28.7(17) . . . . ?
C12 C02B C02E C10 91(4) . . . . ?
C12 C02B C10 C02E -44(3) . . . . ?
C12 C02B C10 C14 130(3) . . . . ?
C12 C02B C14 C025 79(3) . . . . ?
C12 C02B C14 C10 -48(3) . . . . ?
C12 C02B C14 C11 82(4) . . . . ?
C12 C02B C11 N00O 23(2) . . . . ?
C12 C02B C11 C025 42(6) . . . . ?
C12 C02B C11 C14 -130(4) . . . . ?
C12 C02E C02H C020 -59(3) . . . . ?
C12 C02E C10 C02B 96(3) . . . . ?
C12 C02E C10 C14 92(5) . . . . ?
C12 C10 C14 C025 14(4) . . . . ?
C12 C10 C14 C02B 64(4) . . . . ?
C12 C10 C14 C11 2(5) . . . . ?
C14 C025 C02B C02E -146(4) . . . . ?
C14 C025 C02B C10 -103(5) . . . . ?
C14 C025 C02B C12 -132(4) . . . . ?
C14 C025 C02B C11 7(6) . . . . ?
C14 C025 C11 N00O 150(3) . . . . ?
C14 C025 C11 C02B -4(3) . . . . ?
C14 C02B C02E C02H -110(5) . . . . ?
C14 C02B C02E C10 10(6) . . . . ?
C14 C02B C02E C12 -81(5) . . . . ?
C14 C02B C10 C02E -174(3) . . . . ?
C14 C02B C10 C12 -130(3) . . . . ?
C14 C02B C12 C020 -90(4) . . . . ?
C14 C02B C12 C02E 131(4) . . . . ?
C14 C02B C12 C02H -151(5) . . . . ?
C14 C02B C12 C10 76(5) . . . . ?
C14 C02B C11 N00O 153(4) . . . . ?
C14 C02B C11 C025 172(7) . . . . ?
C14 C10 C12 C020 -13(4) . . . . ?
C14 C10 C12 C02B -30(2) . . . . ?
C14 C10 C12 C02E -127(4) . . . . ?
C14 C10 C12 C02H -100(6) . . . . ?
C8 C7 C9 C5 -92(2) . . . . ?
C8 C7 C9 C0AA -53.2(14) . . . . ?
C8 C7 C19 C02A 115.2(15) . . . . ?
C8 C7 C19 C20 120.1(15) . . . . ?
C8 C7 C20 N00J 72.8(18) . . . . ?
C8 C7 C20 C02A 102(5) . . . . ?
C8 C7 C20 C19 -62(2) . . . . ?
C8 C9 C0AA C028 -118.1(16) . . . . ?
C8 C9 C0AA C5 -176.1(19) . . . . ?
C8 C9 C0AA C7 -46.4(13) . . . . ?
C8 C19 C20 N00J 3(3) . . . . ?
C8 C19 C20 C02A 45(4) . . . . ?
C8 C19 C20 C7 55.2(18) . . . . ?
C0AA C028 C5 C9 54.6(15) . . . . ?
C0AA C5 C9 C7 64(2) . . . . ?
C0AA C5 C9 C8 3.8(18) . . . . ?
C0AA C7 C9 C5 -39.1(14) . . . . ?
C0AA C7 C9 C8 53.2(14) . . . . ?
C0AA C7 C8 C9 -53.9(14) . . . . ?
C0AA C7 C8 C19 118.6(17) . . . . ?
C0AA C7 C19 C02A 79.6(13) . . . . ?
C0AA C7 C19 C8 -35.6(10) . . . . ?
C0AA C7 C19 C20 84.5(16) . . . . ?
C0AA C7 C20 N00J 33.8(13) . . . . ?
C0AA C7 C20 C02A 63(5) . . . . ?
C0AA C7 C20 C19 -101(2) . . . . ?
C0AA C9 C8 C7 119.2(13) . . . . ?
C0AA C9 C8 C19 113.7(14) . . . . ?
C0AA C8 C19 C02A 20(3) . . . . ?
C0AA C8 C19 C7 79(2) . . . . ?
C0AA C8 C19 C20 1(3) . . . . ?
C11 N00O C020 C01T -168.3(19) . . . . ?
C11 N00O C020 C02H 14(2) . . . . ?
C11 N00O C020 C12 -5(2) . . . . ?
C11 N00O C025 C02B -150(6) . . . . ?
C11 N00O C025 C14 -116(7) . . . . ?
C11 C025 C02B C02E -153(5) . . . . ?
C11 C025 C02B C10 -110(6) . . . . ?
C11 C025 C02B C12 -139(6) . . . . ?
C11 C025 C02B C14 -7(6) . . . . ?
C11 C025 C14 C02B 174(6) . . . . ?
C11 C025 C14 C10 -156(5) . . . . ?
C11 C02B C02E C02H -13(3) . . . . ?
C11 C02B C02E C10 107(4) . . . . ?
C11 C02B C02E C12 16(3) . . . . ?
C11 C02B C10 C02E -111(3) . . . . ?
C11 C02B C10 C12 -66(4) . . . . ?
C11 C02B C10 C14 63(4) . . . . ?
C11 C02B C12 C020 -30(2) . . . . ?
C11 C02B C12 C02E -168(2) . . . . ?
C11 C02B C12 C02H -91(4) . . . . ?
C11 C02B C12 C10 136(3) . . . . ?
C11 C02B C14 C025 -3(2) . . . . ?
C11 C02B C14 C10 -130(3) . . . . ?
C19 C02A C7 C9 -129(3) . . . . ?
C19 C02A C7 C8 -70(2) . . . . ?
C19 C02A C7 C0AA -103(2) . . . . ?
C19 C02A C7 C20 13(5) . . . . ?
C19 C02A C20 N00J 137.0(18) . . . . ?
C19 C02A C20 C7 -9(3) . . . . ?
C19 C7 C9 C5 -82(3) . . . . ?
C19 C7 C9 C8 10(2) . . . . ?
C19 C7 C9 C0AA -43(3) . . . . ?
C19 C7 C8 C9 -172.6(17) . . . . ?
C19 C7 C8 C0AA -118.6(17) . . . . ?
C19 C7 C20 N00J 135(2) . . . . ?
C19 C7 C20 C02A 165(6) . . . . ?
C19 C8 C0AA C028 -10(3) . . . . ?
C19 C8 C0AA C5 -98(2) . . . . ?
C19 C8 C0AA C7 -44.2(15) . . . . ?
C19 C8 C0AA C9 -102(2) . . . . ?
C20 N00J C028 C01N -165.7(12) . . . . ?
C20 N00J C028 C5 32.5(19) . . . . ?
C20 N00J C028 C0AA -8.1(16) . . . . ?
C20 N00J C02A C7 -141(6) . . . . ?
C20 N00J C02A C19 -81(5) . . . . ?
C20 C02A C7 C9 -142(5) . . . . ?
C20 C02A C7 C8 -83(5) . . . . ?
C20 C02A C7 C0AA -116(5) . . . . ?
C20 C02A C7 C19 -13(5) . . . . ?
C20 C02A C19 C7 169(4) . . . . ?
C20 C02A C19 C8 -141(4) . . . . ?
C20 C7 C9 C5 -11(3) . . . . ?
C20 C7 C9 C8 81(2) . . . . ?
C20 C7 C9 C0AA 28(3) . . . . ?
C20 C7 C8 C9 -128.2(14) . . . . ?
C20 C7 C8 C0AA -74.3(18) . . . . ?
C20 C7 C8 C19 44.3(13) . . . . ?
C20 C7 C19 C02A -4.8(18) . . . . ?
C20 C7 C19 C8 -120.1(15) . . . . ?
O0AA O01E C01W O007 -99(2) . . . . ?
O0AA O01E C01W C019 103(2) . . . . ?


# SQUEEZE RESULTS (Version = 301214)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.024 0.245 0.661 31 11 ' '
2 0.120 0.379 0.120 601 175 ' '
3 -0.024 0.755 0.339 31 11 ' '
4 0.475 0.751 0.176 18 2 ' '
5 0.525 0.249 0.824 19 2 ' '
# Missing Reflections Below sin(th)/lambda= 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.628
0 1 0 1.508
-1 -1 1 2.334
0 -1 1 1.714
-1 0 1 1.771
0 0 1 1.046
1 0 1 2.086
-1 1 1 2.320
0 1 1 1.950
0 0 2 2.092
-1 0 3 3.268
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL emt-twin5 P -1         R = 0.10
CELL   12.7453   13.6624   19.9377     97.03     99.66     94.11
SPGR P-1
# Solvent Accessible Volume =     723.0
# Electrons Found in S.A.V. =     201.6
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.971 0.707 0.377 !       5.17 eA-3
C102 0.591 0.198 0.169 !       4.34 eA-3
C103 0.892 0.462 0.104 !       4.26 eA-3
C104 0.281 0.041 0.499 !       4.03 eA-3
C105 0.235 0.146 0.348 !       3.95 eA-3
C106 0.050 0.256 0.311 !       3.71 eA-3
C107 0.377 0.065 0.486 !       3.29 eA-3
C108 0.097 0.348 0.215 !       3.14 eA-3
C109 0.345 0.146 0.481 !       3.05 eA-3
C110 0.489 0.242 0.177 !       2.88 eA-3
C111 0.959 0.436 0.069 !       2.71 eA-3
C112 0.965 0.341 0.098 !       2.61 eA-3
C113 0.535 0.301 0.112 !       2.50 eA-3
C114 0.471 0.259 0.224 !       2.32 eA-3
C115 0.984 0.406 0.093 !       2.23 eA-3
C116 0.395 0.232 0.157 !       1.98 eA-3
C117 0.281 0.249 0.252 !       1.86 eA-3
C118 0.410 0.808 0.159 !       1.72 eA-3
C119 0.169 0.280 0.237 !       1.66 eA-3
C120 0.234 0.224 0.295 !       1.65 eA-3
C121 0.154 0.255 0.279 !       1.62 eA-3
Q122 0.692 0.289 0.047 !       1.32 eA-3
C123 0.094 0.287 0.254 !       1.32 eA-3
C124 0.453 0.696 0.215 !       1.24 eA-3
C125 0.393 0.206 0.201 !       1.24 eA-3
Q126 0.801 0.309 0.082 !       1.14 eA-3
C127 0.170 0.205 0.325 !       1.11 eA-3
Q128 0.122 0.876 0.308 !       1.03 eA-3
C129 0.358 0.294 0.204 !       1.01 eA-3
C130 0.373 0.246 0.213 !       0.97 eA-3
Q131 0.606 0.014 0.094 !       0.92 eA-3
Q132 0.737 0.828 0.430 !       0.90 eA-3
C133 0.200 0.258 0.190 !       0.85 eA-3
C134 0.267 0.317 0.234 !       0.84 eA-3
Q135 0.814 0.438 0.488 !       0.77 eA-3
Q136 0.496 0.097 0.317 !       0.77 eA-3
C137 0.269 0.191 0.470 !       0.77 eA-3
C138 0.341 0.225 0.244 !       0.76 eA-3
Q139 0.487 0.512 0.301 !       0.75 eA-3
C140 0.059 0.777 0.387 !       0.75 eA-3
Q141 0.405 0.333 0.211 !       0.75 eA-3
Q142 0.640 0.510 0.208 !       0.75 eA-3
Q143 0.512 0.308 0.483 !       0.73 eA-3
Q144 0.313 0.016 0.158 !       0.73 eA-3
Q145 0.184 0.958 0.324 !       0.72 eA-3
Q146 0.468 0.889 0.101 !       0.71 eA-3
C147 0.514 0.167 0.156 !       0.70 eA-3
Q148 0.450 0.086 0.449 !       0.68 eA-3
Q149 0.512 0.887 0.062 !       0.68 eA-3
Q150 0.891 0.849 0.309 !       0.67 eA-3
Q151 0.027 0.406 0.187 !       0.67 eA-3
Q152 0.701 0.956 0.112 !       0.67 eA-3
Q153 0.499 0.879 0.018 !       0.67 eA-3
Q154 0.827 0.452 0.442 !       0.66 eA-3
Q155 0.250 0.863 0.279 !       0.66 eA-3
Q156 0.505 0.982 0.066 !       0.65 eA-3
Q157 0.752 0.329 0.114 !       0.65 eA-3
Q158 0.764 0.762 0.388 !       0.64 eA-3
Q159 0.673 0.684 0.234 !       0.64 eA-3
Q160 0.966 0.736 0.438 !       0.64 eA-3
Q161 0.450 0.435 0.278 !       0.63 eA-3
Q162 0.143 0.937 0.173 !       0.63 eA-3
Q163 0.799 0.407 0.269 !       0.63 eA-3
Q164 0.285 0.510 0.327 !       0.63 eA-3
Q165 0.412 0.470 0.356 !       0.63 eA-3
Q166 0.658 0.615 0.222 !       0.62 eA-3
Q167 0.298 0.054 0.140 !       0.61 eA-3
Q168 0.655 0.008 0.357 !       0.61 eA-3
Q169 0.924 0.931 0.062 !       0.60 eA-3
Q170 0.695 0.559 0.074 !       0.60 eA-3
Q171 0.297 0.801 0.448 !       0.60 eA-3
Q172 0.982 0.719 0.068 !       0.60 eA-3
Q173 0.529 0.836 0.033 !       0.60 eA-3
Q174 0.280 0.966 0.092 !       0.59 eA-3
Q175 0.607 0.667 0.204 !       0.59 eA-3
Q176 0.595 0.398 0.343 !       0.59 eA-3
Q177 0.425 0.122 0.142 !       0.59 eA-3
Q178 0.765 0.239 0.406 !       0.58 eA-3
Q179 0.658 0.501 0.140 !       0.58 eA-3
Q180 0.188 0.019 0.372 !       0.58 eA-3
Q181 0.017 0.504 0.091 !       0.57 eA-3
Q182 0.762 0.356 0.220 !       0.57 eA-3
Q183 0.232 0.943 0.200 !       0.57 eA-3
C184 0.370 0.039 0.422 !       0.57 eA-3
C185 0.469 0.335 0.121 !       0.57 eA-3
C186 0.064 0.239 0.220 !       0.57 eA-3
Q187 0.044 0.600 0.264 !       0.57 eA-3
Q188 0.674 0.704 0.331 !       0.56 eA-3
Q189 0.983 0.289 0.125 !       0.56 eA-3
Q190 0.308 0.300 0.329 !       0.56 eA-3
Q191 0.973 0.702 0.125 !       0.56 eA-3
Q192 0.702 0.559 0.103 !       0.56 eA-3
Q193 0.659 0.460 0.160 !       0.56 eA-3
Q194 0.781 0.095 0.390 !       0.56 eA-3
Q195 0.467 0.487 0.269 !       0.56 eA-3
C196 0.456 0.779 0.218 !       0.56 eA-3
Q197 0.284 0.995 0.296 !       0.56 eA-3
C198 0.108 0.147 0.311 !       0.56 eA-3
C199 0.500 1.000 0.500 !       0.56 eA-3
;


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5541(11)
2 0.4459(11)

####################################################################### 
# 
# 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_emt-114_a
_database_code_depnum_ccdc_archive 'CCDC 1541990'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT411_emt-114_a           
;
PROBLEM: Short Inter H...H Contact H013     ..H1        .       1.61 Ang.
RESPONSE: The atoms are part of different disordered fragments with partial occupancy. They will not be adjacent in the real compound.
;
_vrf_PLAT413_emt-114_a           
;
PROBLEM: Short Inter XH3 .. XHn    H01B     ..H11       .       1.73 Ang.
RESPONSE: The atoms are part of different disordered fragments with partial occupancy. They will not be adjacent in the real compound.
;
# Added during the CSD deposition process: Wednesday 20 December 2017 01:17 PM
# end Validation Reply Form

_audit_creation_date             2017-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C31.94 H22.13 N4.9 O4 Ru, C H4 O, C0.9 H3.47 O0.9, 0.1(C11 H8 N)'
_chemical_formula_sum            'C34.90 H30.38 N5 O5.90 Ru'
_chemical_formula_weight         715.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.5773(10)
_cell_length_b                   12.7565(9)
_cell_length_c                   17.9162(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.516(2)
_cell_angle_gamma                90
_cell_volume                     3050.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.346
_cell_measurement_theta_min      2.619
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0827 before and 0.0430 after correction. The Ratio of minimum to maximum transmission is 0.8770. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Rh-coated Si focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Wiggler, Station I911-3, MAX II, MAXLAB'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6141
_reflns_number_total             7597
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+2.6404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1-H1
 1.81 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uiso(C28) = Uiso(C5) = Uiso(C0) = Uiso(C3AA) = Uiso(C2AA) = Uiso(C9)
Uiso(C5AA) = Uiso(C6AA) = Uiso(C16) = Uiso(N29) = Uiso(C1AA) = Uiso(C4)
Uiso(C7) = Uiso(C0AA) = Uiso(C11) = Uiso(N8)
4. Others
 1*[Sof(O014)+Sof(H014)]+1*[Sof(O1)]=0.9 with esd of 0.0001
 Sof(N8)=Sof(C0AA)=Sof(C7)=Sof(H7)=Sof(C11)=Sof(H11)=Sof(H00A)=Sof(H00B)=
 Sof(C5)=Sof(C28)=Sof(C9)=Sof(H9)=Sof(C2AA)=Sof(H2AA)=Sof(C3AA)=Sof(H3AA)=
 Sof(C0)=Sof(H0)=Sof(C1AA)=Sof(C4)=Sof(H4)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=
 Sof(H6AA)=Sof(C16)=Sof(H16)=Sof(N29)=Sof(H1)=1-FVAR(1)
 Sof(N007)=Sof(N009)=Sof(C00C)=Sof(C00R)=Sof(C00S)=Sof(C00U)=Sof(H00U)=
 Sof(C00V)=Sof(H00V)=Sof(C00W)=Sof(H00W)=Sof(C00X)=Sof(C00Y)=Sof(H00Y)=
 Sof(H8AA)=Sof(C010)=Sof(H010)=Sof(C011)=Sof(H011)=Sof(C012)=Sof(H012)=
 Sof(C015)=Sof(H015)=Sof(C016)=Sof(H016)=Sof(C017)=Sof(H017)=Sof(H00Q)=
 Sof(H00P)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
 Sof(O014)=Sof(H014)=FVAR(2)
5.a Free rotating group:
 O1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C8AA(H8AA), C010(H010),
 C011(H011), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C7(H7), C11(H11), C00Q(H00Q), C00Q(H00A), C00P(H00P),
 C00P(H00B), C9(H9), C2AA(H2AA), C3AA(H3AA), C0(H0), C4(H4), C5AA(H5AA),
 C6AA(H6AA), C16(H16)
5.c Fitted hexagon refined as free rotating group:
 N8(C0AA,C7,C11,C00Q,C00P), C5(C28,C9,C2AA,C3AA,C0), C1AA(C4,C5AA,C6AA,C16,N29)
5.d Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C1(H1A,H1B,H1C)
5.e Idealised tetrahedral OH refined as rotating group:
 O003(H003), O00B(H00C), O014(H014)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.27457(2) 0.72385(2) 0.52870(2) 0.01858(8) Uani 1 1 d . . . A 1
O002 O 0.18816(16) 0.36439(15) 0.33290(11) 0.0276(4) Uani 1 1 d . . . A 1
O003 O 0.17410(16) 0.97228(16) 0.75691(12) 0.0303(5) Uani 1 1 d . . . A 1
H003 H 0.1713 1.0199 0.7888 0.045 Uiso 1 1 calc GR . . A 1
O004 O 0.05231(16) 0.90121(16) 0.80854(12) 0.0322(5) Uani 1 1 d . . . A 1
N005 N 0.18975(16) 0.72524(16) 0.61676(13) 0.0185(4) Uani 1 1 d . . . A 1
N006 N 0.19660(16) 0.58224(16) 0.51218(12) 0.0189(4) Uani 1 1 d . . . A 1
N007 N 0.1684(2) 0.82056(19) 0.46951(14) 0.0197(6) Uani 0.904(3) 1 d . . P A 1
O008 O 0.1802(2) 0.23781(16) 0.41656(15) 0.0474(7) Uani 1 1 d . . . A 1
N009 N 0.39709(19) 0.6423(2) 0.58457(14) 0.0232(5) Uani 0.904(3) 1 d . . P A 1
N00A N 0.3439(2) 0.86613(19) 0.55131(14) 0.0297(6) Uani 1 1 d . . . A 1
O00B O 0.2031(3) 0.2483(3) 0.2060(2) 0.0741(10) Uani 1 1 d . . . B 1
H00C H 0.2142 0.2672 0.2517 0.111 Uiso 1 1 calc GR . . B 1
C00C C 0.3563(3) 0.7077(2) 0.44403(18) 0.0185(7) Uani 0.904(3) 1 d . . P A 1
C00D C 0.1656(2) 0.4108(2) 0.45813(15) 0.0228(5) Uani 1 1 d . . . A 1
C00E C 0.2039(2) 0.5117(2) 0.45827(15) 0.0207(5) Uani 1 1 d . . . A 1
H00E H 0.2370 0.5316 0.4181 0.025 Uiso 1 1 calc R . . A 1
C00F C 0.1424(2) 0.5560(2) 0.56638(15) 0.0207(5) Uani 1 1 d . . . A 1
C00G C 0.1788(2) 0.3310(2) 0.39807(17) 0.0269(6) Uani 1 1 d . . . A 1
C00H C 0.1026(2) 0.4558(2) 0.57020(16) 0.0278(6) Uani 1 1 d . . . A 1
H00H H 0.0667 0.4383 0.6093 0.033 Uiso 1 1 calc R . . A 1
C00I C 0.1312(2) 0.6396(2) 0.62041(15) 0.0206(5) Uani 1 1 d . . . A 1
C00J C 0.1154(2) 0.8068(2) 0.71367(15) 0.0215(5) Uani 1 1 d . . . A 1
C00K C 0.1160(2) 0.3826(2) 0.51661(17) 0.0283(6) Uani 1 1 d . . . A 1
H00K H 0.0915 0.3132 0.5195 0.034 Uiso 1 1 calc R . . A 1
C00L C 0.1104(2) 0.8984(2) 0.76503(16) 0.0235(5) Uani 1 1 d . . . A 1
C00M C 0.0625(2) 0.6356(2) 0.66931(17) 0.0266(6) Uani 1 1 d . . . A 1
H00M H 0.0221 0.5751 0.6708 0.032 Uiso 1 1 calc R . . A 1
C00N C 0.0535(2) 0.7203(2) 0.71569(17) 0.0258(6) Uani 1 1 d . . . A 1
H00N H 0.0058 0.7194 0.7485 0.031 Uiso 1 1 calc R . . A 1
C00O C 0.1820(2) 0.8061(2) 0.66365(15) 0.0202(5) Uani 1 1 d . . . A 1
H00O H 0.2242 0.8653 0.6624 0.024 Uiso 1 1 calc R . . A 1
C00R C 0.4534(2) 0.6677(3) 0.46766(19) 0.0257(7) Uani 0.904(3) 1 d . . P A 1
C00S C 0.1901(3) 0.9256(2) 0.47579(18) 0.0288(7) Uani 0.904(3) 1 d . . P A 1
C00T C 0.2911(3) 0.9506(2) 0.51833(18) 0.0371(8) Uani 1 1 d . . . A 1
C00U C 0.0064(3) 0.8619(3) 0.3983(2) 0.0371(8) Uani 0.904(3) 1 d . . P A 1
H00U H -0.0565 0.8386 0.3712 0.045 Uiso 0.904(3) 1 calc R . P A 1
C00V C 0.0788(3) 0.7909(3) 0.43079(18) 0.0272(7) Uani 0.904(3) 1 d . . P A 1
H00V H 0.0644 0.7181 0.4254 0.033 Uiso 0.904(3) 1 calc R . P A 1
C00W C 0.3300(3) 0.7357(3) 0.36772(19) 0.0282(7) Uani 0.904(3) 1 d . . P A 1
H00W H 0.2652 0.7638 0.3498 0.034 Uiso 0.904(3) 1 calc R . P A 1
C00X C 0.4764(2) 0.6345(3) 0.54722(18) 0.0268(7) Uani 0.904(3) 1 d . . P A 1
C00Y C 0.3952(3) 0.7239(3) 0.3173(2) 0.0333(8) Uani 0.904(3) 1 d . . P A 1
H00Y H 0.3743 0.7424 0.2654 0.040 Uiso 0.904(3) 1 calc R . P A 1
C8AA C 0.4374(3) 0.8803(3) 0.59243(19) 0.0397(8) Uani 1 1 d . . . A 1
H8AA H 0.4734 0.8216 0.6160 0.048 Uiso 0.904(3) 1 calc R . P A 1
C010 C 0.5205(3) 0.6572(3) 0.4174(2) 0.0343(8) Uani 0.904(3) 1 d . . P A 1
H010 H 0.5861 0.6310 0.4350 0.041 Uiso 0.904(3) 1 calc R . P A 1
C011 C 0.4910(3) 0.6850(3) 0.3421(2) 0.0387(9) Uani 0.904(3) 1 d . . P A 1
H011 H 0.5360 0.6775 0.3076 0.046 Uiso 0.904(3) 1 calc R . P A 1
C012 C 0.0281(3) 0.9688(3) 0.4066(2) 0.0446(11) Uani 0.904(3) 1 d . . P A 1
H012 H -0.0206 1.0194 0.3859 0.054 Uiso 0.904(3) 1 calc R . P A 1
C013 C 0.4817(3) 0.9797(3) 0.6008(2) 0.0543(11) Uani 1 1 d . . . A 1
H013 H 0.5470 0.9892 0.6300 0.065 Uiso 1 1 calc R . . A 1
O014 O 0.2851(4) 1.0498(4) 0.2414(3) 0.0635(13) Uani 0.666(3) 1 d . . P A 1
H014 H 0.2918 1.1150 0.2383 0.095 Uiso 0.666(3) 1 calc GR . P A 1
C015 C 0.5800(3) 0.5686(3) 0.6598(2) 0.0406(9) Uani 0.904(3) 1 d . . P A 1
H015 H 0.6439 0.5475 0.6866 0.049 Uiso 0.904(3) 1 calc R . P A 1
C016 C 0.1193(3) 0.9997(3) 0.4444(2) 0.0422(10) Uani 0.904(3) 1 d . . P A 1
H016 H 0.1349 1.0723 0.4495 0.051 Uiso 0.904(3) 1 calc R . P A 1
C017 C 0.5677(3) 0.5988(3) 0.5848(2) 0.0359(8) Uani 0.904(3) 1 d . . P A 1
H017 H 0.6227 0.5950 0.5589 0.043 Uiso 0.904(3) 1 calc R . P A 1
C018 C 0.4279(4) 1.0637(3) 0.5655(2) 0.0609(13) Uani 1 1 d . . . A 1
H018 H 0.4572 1.1316 0.5697 0.073 Uiso 1 1 calc R . . A 1
C019 C 0.3339(4) 1.0506(3) 0.5248(2) 0.0515(10) Uani 1 1 d . . . A 1
H019 H 0.2976 1.1090 0.5010 0.062 Uiso 1 1 calc R . . A 1
C01A C 0.2603(4) 0.3087(5) 0.1654(3) 0.0739(14) Uani 1 1 d . . . B 1
H01A H 0.2601 0.2764 0.1158 0.111 Uiso 1 1 calc GR . . B 1
H01B H 0.3292 0.3129 0.1935 0.111 Uiso 1 1 calc GR . . B 1
H01C H 0.2318 0.3794 0.1583 0.111 Uiso 1 1 calc GR . . B 1
N8 N 0.4028(5) 0.7028(6) 0.6189(8) 0.073(7) Uiso 0.096(3) 1 d . . P A 2
C0AA C 0.4887(8) 0.7638(11) 0.6239(15) 0.073(7) Uiso 0.096(3) 1 d G . P A 2
C7 C 0.5793(7) 0.7275(11) 0.6646(15) 0.073(7) Uiso 0.096(3) 1 d G . P A 2
H7 H 0.6380 0.7692 0.6681 0.087 Uiso 0.096(3) 1 calc R . P A 2
C11 C 0.5841(3) 0.6304(7) 0.7003(8) 0.073(7) Uiso 0.096(3) 1 d G . P A 2
H11 H 0.6461 0.6057 0.7281 0.087 Uiso 0.096(3) 1 calc R . P A 2
C00Q C 0.4983(2) 0.5695(3) 0.69521(17) 0.0394(8) Uani 1 1 d G . . . .
H00Q H 0.5037 0.5460 0.7461 0.047 Uiso 0.904(3) 1 calc R . P A 1
H00A H 0.5016 0.5031 0.7196 0.047 Uiso 0.096(3) 1 calc R . P A 2
C00P C 0.40764(19) 0.6057(2) 0.65453(16) 0.0316(6) Uani 1 1 d G . . . .
H00P H 0.3505 0.6040 0.6782 0.038 Uiso 0.904(3) 1 calc R . P A 1
H00B H 0.3490 0.5640 0.6511 0.038 Uiso 0.096(3) 1 calc R . P A 2
C5 C 0.167(2) 0.808(2) 0.4543(17) 0.053(5) Uiso 0.096(3) 1 d . . P A 2
C28 C 0.205(2) 0.838(2) 0.3904(17) 0.053(5) Uiso 0.096(3) 1 d G . P A 2
C9 C 0.159(2) 0.918(2) 0.3440(14) 0.053(5) Uiso 0.096(3) 1 d G . P A 2
H9 H 0.1843 0.9380 0.3003 0.064 Uiso 0.096(3) 1 calc R . P A 2
C2AA C 0.075(2) 0.968(2) 0.3616(16) 0.053(5) Uiso 0.096(3) 1 d G . P A 2
H2AA H 0.0433 1.0226 0.3299 0.064 Uiso 0.096(3) 1 calc R . P A 2
C3AA C 0.037(2) 0.938(2) 0.4255(17) 0.053(5) Uiso 0.096(3) 1 d G . P A 2
H3AA H -0.0201 0.9724 0.4375 0.064 Uiso 0.096(3) 1 calc R . P A 2
C0 C 0.083(2) 0.858(3) 0.4719(15) 0.053(5) Uiso 0.096(3) 1 d G . P A 2
H0 H 0.0573 0.8377 0.5156 0.064 Uiso 0.096(3) 1 calc R . P A 2
C1AA C 0.2967(17) 0.787(2) 0.3847(15) 0.038(4) Uiso 0.096(3) 1 d . . P A 2
C4 C 0.3408(18) 0.793(2) 0.3207(12) 0.038(4) Uiso 0.096(3) 1 d G . P A 2
H4 H 0.3104 0.8344 0.2785 0.046 Uiso 0.096(3) 1 calc R . P A 2
C5AA C 0.4294(19) 0.740(2) 0.3184(13) 0.038(4) Uiso 0.096(3) 1 d G . P A 2
H5AA H 0.4596 0.7445 0.2746 0.046 Uiso 0.096(3) 1 calc R . P A 2
C6AA C 0.4740(17) 0.680(2) 0.3801(16) 0.038(4) Uiso 0.096(3) 1 d G . P A 2
H6AA H 0.5346 0.6434 0.3785 0.046 Uiso 0.096(3) 1 calc R . P A 2
C16 C 0.430(2) 0.673(2) 0.4441(14) 0.038(4) Uiso 0.096(3) 1 d G . P A 2
H16 H 0.4604 0.6322 0.4863 0.046 Uiso 0.096(3) 1 calc R . P A 2
N29 N 0.341(2) 0.727(2) 0.4464(13) 0.038(4) Uiso 0.096(3) 1 d G . P A 2
C1 C 0.2348(5) 1.0280(4) 0.2964(3) 0.0749(16) Uani 0.904(3) 1 d D . P A 1
H1A H 0.1627 1.0312 0.2764 0.112 Uiso 0.904(3) 1 calc GR . P A 1
H1B H 0.2521 1.0792 0.3375 0.112 Uiso 0.904(3) 1 calc GR . P A 1
H1C H 0.2525 0.9574 0.3160 0.112 Uiso 0.904(3) 1 calc GR . P A 1
O1 O 0.2993(14) 1.1121(15) 0.3314(10) 0.092(5) Uiso 0.234(3) 1 d . . P A 2
H1 H 0.3500 1.0771 0.3561 0.138 Uiso 0.096(3) 1 d DG . P A 2


_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
Ru01 N005 2.116(2) . ?
Ru01 N006 2.087(2) . ?
Ru01 N007 2.041(3) . ?
Ru01 N009 2.060(3) . ?
Ru01 N00A 2.051(2) . ?
Ru01 C00C 2.047(3) . ?
O002 C00G 1.271(3) . ?
O003 H003 0.8400 . ?
O003 C00L 1.305(3) . ?
O004 C00L 1.207(3) . ?
N005 C00I 1.360(3) . ?
N005 C00O 1.346(3) . ?
N006 C00E 1.337(3) . ?
N006 C00F 1.363(3) . ?
N007 C00S 1.372(4) . ?
N007 C00V 1.340(4) . ?
O008 C00G 1.234(4) . ?
N009 C00X 1.371(4) . ?
N009 C00P 1.321(4) . ?
N00A C00T 1.367(4) . ?
N00A C8AA 1.358(4) . ?
O00B H00C 0.8400 . ?
O00B C01A 1.390(6) . ?
C00C C00R 1.405(5) . ?
C00C C00W 1.395(5) . ?
C00D C00E 1.389(4) . ?
C00D C00G 1.515(4) . ?
C00D C00K 1.392(4) . ?
C00E H00E 0.9500 . ?
C00F C00H 1.395(4) . ?
C00F C00I 1.467(4) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.375(4) . ?
C00I C00M 1.392(4) . ?
C00J C00L 1.497(4) . ?
C00J C00N 1.392(4) . ?
C00J C00O 1.385(4) . ?
C00K H00K 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00N 1.382(4) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00R C00X 1.465(5) . ?
C00R C010 1.399(4) . ?
C00S C00T 1.477(5) . ?
C00S C016 1.392(5) . ?
C00T C019 1.398(5) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.385(5) . ?
C00U C012 1.397(6) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.384(5) . ?
C00X C017 1.377(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.387(6) . ?
C8AA H8AA 0.9500 . ?
C8AA C013 1.400(5) . ?
C010 H010 0.9500 . ?
C010 C011 1.381(5) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C016 1.357(6) . ?
C013 H013 0.9500 . ?
C013 C018 1.383(7) . ?
O014 H014 0.8400 . ?
O014 C1 1.327(7) . ?
C015 H015 0.9500 . ?
C015 C017 1.378(5) . ?
C015 C00Q 1.375(5) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C019 1.360(6) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
N8 C0AA 1.3900 . ?
N8 C00P 1.3900 . ?
C0AA C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C00Q 1.3900 . ?
C00Q H00Q 0.9500 . ?
C00Q H00A 0.9500 . ?
C00Q C00P 1.3900 . ?
C00P H00P 0.9500 . ?
C00P H00B 0.9500 . ?
C5 C28 1.3900 . ?
C5 C0 1.3900 . ?
C28 C9 1.3900 . ?
C28 C1AA 1.43(3) . ?
C9 H9 0.9500 . ?
C9 C2AA 1.3900 . ?
C2AA H2AA 0.9500 . ?
C2AA C3AA 1.3900 . ?
C3AA H3AA 0.9500 . ?
C3AA C0 1.3900 . ?
C0 H0 0.9500 . ?
C1AA C4 1.3900 . ?
C1AA N29 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5AA 1.3900 . ?
C5AA H5AA 0.9500 . ?
C5AA C6AA 1.3900 . ?
C6AA H6AA 0.9500 . ?
C6AA C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 N29 1.3900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.453(18) . ?
O1 H1 0.8700 . ?

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
N006 Ru01 N005 77.42(8) . . ?
N007 Ru01 N005 87.33(9) . . ?
N007 Ru01 N006 99.06(10) . . ?
N007 Ru01 N009 171.39(10) . . ?
N007 Ru01 N00A 79.81(11) . . ?
N007 Ru01 C00C 95.90(12) . . ?
N009 Ru01 N005 98.23(9) . . ?
N009 Ru01 N006 88.61(9) . . ?
N00A Ru01 N005 97.94(8) . . ?
N00A Ru01 N006 175.29(8) . . ?
N00A Ru01 N009 92.86(11) . . ?
C00C Ru01 N005 174.71(10) . . ?
C00C Ru01 N006 97.90(11) . . ?
C00C Ru01 N009 79.06(12) . . ?
C00C Ru01 N00A 86.77(11) . . ?
C00L O003 H003 109.5 . . ?
C00I N005 Ru01 115.57(17) . . ?
C00O N005 Ru01 125.91(17) . . ?
C00O N005 C00I 118.2(2) . . ?
C00E N006 Ru01 125.61(17) . . ?
C00E N006 C00F 118.1(2) . . ?
C00F N006 Ru01 115.92(17) . . ?
C00S N007 Ru01 115.2(2) . . ?
C00V N007 Ru01 125.9(2) . . ?
C00V N007 C00S 118.7(3) . . ?
C00X N009 Ru01 115.8(2) . . ?
C00P N009 Ru01 125.30(19) . . ?
C00P N009 C00X 118.6(3) . . ?
C00T N00A Ru01 115.2(2) . . ?
C8AA N00A Ru01 125.1(2) . . ?
C8AA N00A C00T 119.6(3) . . ?
C01A O00B H00C 109.5 . . ?
C00R C00C Ru01 114.8(2) . . ?
C00W C00C Ru01 128.6(3) . . ?
C00W C00C C00R 116.5(3) . . ?
C00E C00D C00G 122.1(2) . . ?
C00E C00D C00K 118.1(2) . . ?
C00K C00D C00G 119.8(2) . . ?
N006 C00E C00D 123.2(2) . . ?
N006 C00E H00E 118.4 . . ?
C00D C00E H00E 118.4 . . ?
N006 C00F C00H 121.6(2) . . ?
N006 C00F C00I 115.2(2) . . ?
C00H C00F C00I 123.1(2) . . ?
O002 C00G C00D 118.2(2) . . ?
O008 C00G O002 124.8(3) . . ?
O008 C00G C00D 117.0(3) . . ?
C00F C00H H00H 120.5 . . ?
C00K C00H C00F 119.1(2) . . ?
C00K C00H H00H 120.5 . . ?
N005 C00I C00F 114.9(2) . . ?
N005 C00I C00M 121.6(2) . . ?
C00M C00I C00F 123.4(2) . . ?
C00N C00J C00L 120.5(2) . . ?
C00O C00J C00L 120.7(2) . . ?
C00O C00J C00N 118.7(2) . . ?
C00D C00K H00K 120.2 . . ?
C00H C00K C00D 119.6(2) . . ?
C00H C00K H00K 120.2 . . ?
O003 C00L C00J 113.0(2) . . ?
O004 C00L O003 125.1(3) . . ?
O004 C00L C00J 121.9(3) . . ?
C00I C00M H00M 120.2 . . ?
C00N C00M C00I 119.5(2) . . ?
C00N C00M H00M 120.2 . . ?
C00J C00N H00N 120.5 . . ?
C00M C00N C00J 119.0(3) . . ?
C00M C00N H00N 120.5 . . ?
N005 C00O C00J 122.9(2) . . ?
N005 C00O H00O 118.5 . . ?
C00J C00O H00O 118.5 . . ?
C00C C00R C00X 114.8(3) . . ?
C010 C00R C00C 121.7(3) . . ?
C010 C00R C00X 123.4(3) . . ?
N007 C00S C00T 114.8(3) . . ?
N007 C00S C016 120.5(3) . . ?
C016 C00S C00T 124.7(3) . . ?
N00A C00T C00S 114.6(3) . . ?
N00A C00T C019 120.4(4) . . ?
C019 C00T C00S 124.9(3) . . ?
C00V C00U H00U 120.8 . . ?
C00V C00U C012 118.3(4) . . ?
C012 C00U H00U 120.8 . . ?
N007 C00V C00U 122.7(3) . . ?
N007 C00V H00V 118.7 . . ?
C00U C00V H00V 118.7 . . ?
C00C C00W H00W 118.9 . . ?
C00Y C00W C00C 122.2(3) . . ?
C00Y C00W H00W 118.9 . . ?
N009 C00X C00R 114.0(3) . . ?
N009 C00X C017 120.2(3) . . ?
C017 C00X C00R 125.8(3) . . ?
C00W C00Y H00Y 119.9 . . ?
C00W C00Y C011 120.2(3) . . ?
C011 C00Y H00Y 119.9 . . ?
N00A C8AA H8AA 119.3 . . ?
N00A C8AA C013 121.3(4) . . ?
C013 C8AA H8AA 119.3 . . ?
C00R C010 H010 120.1 . . ?
C011 C010 C00R 119.8(3) . . ?
C011 C010 H010 120.1 . . ?
C00Y C011 H011 120.2 . . ?
C010 C011 C00Y 119.6(3) . . ?
C010 C011 H011 120.2 . . ?
C00U C012 H012 120.3 . . ?
C016 C012 C00U 119.5(3) . . ?
C016 C012 H012 120.3 . . ?
C8AA C013 H013 120.9 . . ?
C018 C013 C8AA 118.1(4) . . ?
C018 C013 H013 120.9 . . ?
C1 O014 H014 109.5 . . ?
C017 C015 H015 120.6 . . ?
C00Q C015 H015 120.6 . . ?
C00Q C015 C017 118.9(3) . . ?
C00S C016 H016 119.8 . . ?
C012 C016 C00S 120.3(3) . . ?
C012 C016 H016 119.8 . . ?
C00X C017 C015 120.5(3) . . ?
C00X C017 H017 119.8 . . ?
C015 C017 H017 119.8 . . ?
C013 C018 H018 119.4 . . ?
C019 C018 C013 121.1(3) . . ?
C019 C018 H018 119.4 . . ?
C00T C019 H019 120.3 . . ?
C018 C019 C00T 119.4(4) . . ?
C018 C019 H019 120.3 . . ?
O00B C01A H01A 109.5 . . ?
O00B C01A H01B 109.5 . . ?
O00B C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C0AA N8 C00P 120.0 . . ?
N8 C0AA C7 120.0 . . ?
C0AA C7 H7 120.0 . . ?
C0AA C7 C11 120.0 . . ?
C11 C7 H7 120.0 . . ?
C7 C11 H11 120.0 . . ?
C7 C11 C00Q 120.0 . . ?
C00Q C11 H11 120.0 . . ?
C015 C00Q H00Q 120.9 . . ?
C015 C00Q C00P 118.2(3) . . ?
C11 C00Q H00A 120.0 . . ?
C11 C00Q C00P 120.0 . . ?
C00P C00Q H00Q 120.9 . . ?
C00P C00Q H00A 120.0 . . ?
N009 C00P C00Q 123.2(3) . . ?
N009 C00P H00P 118.4 . . ?
N8 C00P H00B 120.0 . . ?
C00Q C00P N8 120.0 . . ?
C00Q C00P H00P 118.4 . . ?
C00Q C00P H00B 120.0 . . ?
C28 C5 C0 120.0 . . ?
C5 C28 C1AA 113(2) . . ?
C9 C28 C5 120.0 . . ?
C9 C28 C1AA 127(2) . . ?
C28 C9 H9 120.0 . . ?
C28 C9 C2AA 120.0 . . ?
C2AA C9 H9 120.0 . . ?
C9 C2AA H2AA 120.0 . . ?
C9 C2AA C3AA 120.0 . . ?
C3AA C2AA H2AA 120.0 . . ?
C2AA C3AA H3AA 120.0 . . ?
C0 C3AA C2AA 120.0 . . ?
C0 C3AA H3AA 120.0 . . ?
C5 C0 H0 120.0 . . ?
C3AA C0 C5 120.0 . . ?
C3AA C0 H0 120.0 . . ?
C4 C1AA C28 123(2) . . ?
C4 C1AA N29 120.0 . . ?
N29 C1AA C28 117(2) . . ?
C1AA C4 H4 120.0 . . ?
C5AA C4 C1AA 120.0 . . ?
C5AA C4 H4 120.0 . . ?
C4 C5AA H5AA 120.0 . . ?
C4 C5AA C6AA 120.0 . . ?
C6AA C5AA H5AA 120.0 . . ?
C5AA C6AA H6AA 120.0 . . ?
C5AA C6AA C16 120.0 . . ?
C16 C6AA H6AA 120.0 . . ?
C6AA C16 H16 120.0 . . ?
N29 C16 C6AA 120.0 . . ?
N29 C16 H16 120.0 . . ?
C16 N29 C1AA 120.0 . . ?
O014 C1 H1A 109.5 . . ?
O014 C1 H1B 109.5 . . ?
O014 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N005 C00I C00F 4.7(3) . . . . ?
Ru01 N005 C00I C00M -172.0(2) . . . . ?
Ru01 N005 C00O C00J 171.5(2) . . . . ?
Ru01 N006 C00E C00D 167.5(2) . . . . ?
Ru01 N006 C00F C00H -167.7(2) . . . . ?
Ru01 N006 C00F C00I 11.1(3) . . . . ?
Ru01 N007 C00S C00T 5.7(3) . . . . ?
Ru01 N007 C00S C016 -173.5(2) . . . . ?
Ru01 N007 C00V C00U 173.2(2) . . . . ?
Ru01 N009 C00X C00R -11.4(4) . . . . ?
Ru01 N009 C00X C017 168.2(3) . . . . ?
Ru01 N009 C00P C00Q -167.0(3) . . . . ?
Ru01 N00A C00T C00S 3.6(3) . . . . ?
Ru01 N00A C00T C019 -175.1(2) . . . . ?
Ru01 N00A C8AA C013 175.6(2) . . . . ?
Ru01 C00C C00R C00X 5.7(4) . . . . ?
Ru01 C00C C00R C010 -176.6(3) . . . . ?
Ru01 C00C C00W C00Y 177.3(3) . . . . ?
N005 C00I C00M C00N -0.3(4) . . . . ?
N006 C00F C00H C00K -1.9(4) . . . . ?
N006 C00F C00I N005 -10.4(3) . . . . ?
N006 C00F C00I C00M 166.3(3) . . . . ?
N007 C00S C00T N00A -6.1(4) . . . . ?
N007 C00S C00T C019 172.5(3) . . . . ?
N007 C00S C016 C012 -0.6(5) . . . . ?
N009 C00X C017 C015 1.3(5) . . . . ?
N00A C00T C019 C018 -1.2(5) . . . . ?
N00A C8AA C013 C018 -0.5(5) . . . . ?
C00C C00R C00X N009 3.7(4) . . . . ?
C00C C00R C00X C017 -175.8(3) . . . . ?
C00C C00R C010 C011 -1.1(5) . . . . ?
C00C C00W C00Y C011 -1.3(5) . . . . ?
C00E N006 C00F C00H 5.5(4) . . . . ?
C00E N006 C00F C00I -175.7(2) . . . . ?
C00E C00D C00G O002 -27.9(4) . . . . ?
C00E C00D C00G O008 151.7(3) . . . . ?
C00E C00D C00K C00H 2.9(4) . . . . ?
C00F N006 C00E C00D -5.0(4) . . . . ?
C00F C00H C00K C00D -2.4(5) . . . . ?
C00F C00I C00M C00N -176.7(3) . . . . ?
C00G C00D C00E N006 -177.3(2) . . . . ?
C00G C00D C00K C00H -178.8(3) . . . . ?
C00H C00F C00I N005 168.4(3) . . . . ?
C00H C00F C00I C00M -14.9(4) . . . . ?
C00I N005 C00O C00J -1.8(4) . . . . ?
C00I C00F C00H C00K 179.4(3) . . . . ?
C00I C00M C00N C00J -1.5(4) . . . . ?
C00K C00D C00E N006 0.9(4) . . . . ?
C00K C00D C00G O002 153.9(3) . . . . ?
C00K C00D C00G O008 -26.5(4) . . . . ?
C00L C00J C00N C00M -177.8(3) . . . . ?
C00L C00J C00O N005 179.5(2) . . . . ?
C00N C00J C00L O003 179.1(3) . . . . ?
C00N C00J C00L O004 -1.2(4) . . . . ?
C00N C00J C00O N005 0.0(4) . . . . ?
C00O N005 C00I C00F 178.7(2) . . . . ?
C00O N005 C00I C00M 2.0(4) . . . . ?
C00O C00J C00L O003 -0.4(4) . . . . ?
C00O C00J C00L O004 179.3(3) . . . . ?
C00O C00J C00N C00M 1.7(4) . . . . ?
C00R C00C C00W C00Y 0.7(5) . . . . ?
C00R C00X C017 C015 -179.2(3) . . . . ?
C00R C010 C011 C00Y 0.5(6) . . . . ?
C00S N007 C00V C00U -1.6(5) . . . . ?
C00S C00T C019 C018 -179.8(3) . . . . ?
C00T N00A C8AA C013 -1.1(4) . . . . ?
C00T C00S C016 C012 -179.6(3) . . . . ?
C00U C012 C016 C00S -1.0(6) . . . . ?
C00V N007 C00S C00T -179.0(3) . . . . ?
C00V N007 C00S C016 1.9(4) . . . . ?
C00V C00U C012 C016 1.3(5) . . . . ?
C00W C00C C00R C00X -177.2(3) . . . . ?
C00W C00C C00R C010 0.5(5) . . . . ?
C00W C00Y C011 C010 0.6(6) . . . . ?
C00X N009 C00P C00Q 6.9(5) . . . . ?
C00X C00R C010 C011 176.4(3) . . . . ?
C8AA N00A C00T C00S -179.4(3) . . . . ?
C8AA N00A C00T C019 1.9(4) . . . . ?
C8AA C013 C018 C019 1.1(5) . . . . ?
C010 C00R C00X N009 -174.0(3) . . . . ?
C010 C00R C00X C017 6.5(6) . . . . ?
C012 C00U C00V N007 0.0(5) . . . . ?
C013 C018 C019 C00T -0.3(6) . . . . ?
C015 C00Q C00P N009 -2.2(5) . . . . ?
C016 C00S C00T N00A 173.0(3) . . . . ?
C016 C00S C00T C019 -8.4(5) . . . . ?
C017 C015 C00Q C00P -3.0(6) . . . . ?
N8 C0AA C7 C11 0.0 . . . . ?
C0AA N8 C00P C00Q 0.0 . . . . ?
C0AA C7 C11 C00Q 0.0 . . . . ?
C7 C11 C00Q C00P 0.0 . . . . ?
C11 C00Q C00P N8 0.0 . . . . ?
C00Q C015 C017 C00X 3.4(6) . . . . ?
C00P N009 C00X C00R 174.1(3) . . . . ?
C00P N009 C00X C017 -6.4(5) . . . . ?
C00P N8 C0AA C7 0.0 . . . . ?
C5 C28 C9 C2AA 0.0 . . . . ?
C5 C28 C1AA C4 170.9(19) . . . . ?
C5 C28 C1AA N29 -8(3) . . . . ?
C28 C5 C0 C3AA 0.0 . . . . ?
C28 C9 C2AA C3AA 0.0 . . . . ?
C28 C1AA C4 C5AA -179(3) . . . . ?
C28 C1AA N29 C16 179(3) . . . . ?
C9 C28 C1AA C4 -16(4) . . . . ?
C9 C28 C1AA N29 165(2) . . . . ?
C9 C2AA C3AA C0 0.0 . . . . ?
C2AA C3AA C0 C5 0.0 . . . . ?
C0 C5 C28 C9 0.0 . . . . ?
C0 C5 C28 C1AA 174(3) . . . . ?
C1AA C28 C9 C2AA -173(3) . . . . ?
C1AA C4 C5AA C6AA 0.0 . . . . ?
C4 C1AA N29 C16 0.0 . . . . ?
C4 C5AA C6AA C16 0.0 . . . . ?
C5AA C6AA C16 N29 0.0 . . . . ?
C6AA C16 N29 C1AA 0.0 . . . . ?
N29 C1AA C4 C5AA 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_emt-148_sq
_database_code_depnum_ccdc_archive 'CCDC 1578058'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
_audit_creation_date             2017-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H32 N5 O4 Ru, C H2 Cl2, F6 P'
_chemical_formula_sum            'C38 H34 Cl2 F6 N5 O4 P Ru'
_chemical_formula_weight         941.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2590(10)
_cell_length_b                   12.8556(14)
_cell_length_c                   17.920(2)
_cell_angle_alpha                86.107(2)
_cell_angle_beta                 78.113(2)
_cell_angle_gamma                88.160(2)
_cell_volume                     2082.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.250
_cell_measurement_theta_min      2.311
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1082 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.8017. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23690
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.323
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Rh-coated Si focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Wiggler, Station I911-3, MAX II, MAXLAB'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7466
_reflns_number_total             9332
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+2.6855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C014(H01A,H01B), C01J(H01P,H01Q), C01K(H01K,H01L)
2.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01C),
 C01B(H01D), C01G(H01H), C01H(H01I), C01I(H01J)
2.c Idealised Me refined as rotating group:
 C01C(H01E,H01F,H01G), C01L(H01M,H01N,H01O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.63712(3) 0.21032(2) 0.27219(2) 0.01613(8) Uani 1 1 d . . . . .
Cl1 Cl 0.19379(12) 1.00451(8) 0.28598(6) 0.0403(2) Uani 1 1 d . . . . .
P003 P 0.31416(12) 0.60580(8) 0.21008(6) 0.0334(2) Uani 1 1 d . . . . .
Cl2 Cl -0.03747(18) 0.85049(13) 0.33168(14) 0.1090(8) Uani 1 1 d . . . . .
F005 F 0.3060(3) 0.71767(17) 0.16560(14) 0.0429(6) Uani 1 1 d . . . . .
N006 N 0.6986(3) 0.3565(2) 0.28932(16) 0.0198(6) Uani 1 1 d . . . . .
O007 O 0.4341(3) 0.55590(18) 0.42185(15) 0.0305(6) Uani 1 1 d . . . . .
N008 N 0.4284(3) 0.22025(19) 0.34167(16) 0.0189(6) Uani 1 1 d . . . . .
N009 N 0.5963(3) 0.0639(2) 0.24009(16) 0.0194(6) Uani 1 1 d . . . . .
O00A O 0.5951(3) 0.68783(19) 0.39580(16) 0.0356(6) Uani 1 1 d . . . . .
N00B N 0.5720(3) 0.2454(2) 0.16615(17) 0.0260(6) Uani 1 1 d . . . . .
N00C N 0.8506(3) 0.2115(2) 0.21394(16) 0.0215(6) Uani 1 1 d . . . . .
O00D O 1.0494(3) -0.0343(2) 0.1023(2) 0.0467(8) Uani 1 1 d . . . . .
F00E F 0.4682(4) 0.5860(2) 0.1540(2) 0.0900(13) Uani 1 1 d . . . . .
O00F O 1.2604(3) 0.0488(2) 0.05246(18) 0.0422(7) Uani 1 1 d . . . . .
F00G F 0.1615(3) 0.6296(2) 0.26470(18) 0.0653(9) Uani 1 1 d . . . . .
F00H F 0.3224(4) 0.4950(2) 0.25283(19) 0.0778(10) Uani 1 1 d . . . . .
C00I C 0.6821(4) 0.1578(2) 0.3754(2) 0.0198(7) Uani 1 1 d . . . . .
F00J F 0.3958(4) 0.6602(2) 0.26721(19) 0.0776(11) Uani 1 1 d . . . . .
C00K C 0.5590(4) 0.1539(2) 0.4364(2) 0.0228(7) Uani 1 1 d . . . . .
C00L C 0.4181(4) 0.1913(2) 0.4172(2) 0.0221(7) Uani 1 1 d . . . . .
C00M C 0.6123(4) 0.4259(2) 0.3311(2) 0.0228(7) Uani 1 1 d . . . . .
H00M H 0.5137 0.4077 0.3539 0.027 Uiso 1 1 calc R . . . .
F00N F 0.2329(4) 0.5540(2) 0.15345(18) 0.0799(11) Uani 1 1 d . . . . .
C00O C 0.8171(4) 0.1240(3) 0.3919(2) 0.0308(8) Uani 1 1 d . . . . .
H00O H 0.9034 0.1274 0.3526 0.037 Uiso 1 1 calc R . . . .
C00P C 0.5632(4) 0.1600(3) 0.1255(2) 0.0235(7) Uani 1 1 d . . . . .
C00Q C 0.5450(4) 0.1716(3) 0.0503(2) 0.0306(8) Uani 1 1 d . . . . .
H00Q H 0.5412 0.1117 0.0225 0.037 Uiso 1 1 calc R . . . .
C00R C 0.9219(4) 0.1317(3) 0.1755(2) 0.0243(7) Uani 1 1 d . . . . .
H00R H 0.8713 0.0681 0.1775 0.029 Uiso 1 1 calc R . . . .
C00S C 0.5728(4) 0.0589(3) 0.1678(2) 0.0228(7) Uani 1 1 d . . . . .
C00T C 0.5699(5) 0.1156(3) 0.5099(2) 0.0298(8) Uani 1 1 d . . . . .
H00T H 0.4849 0.1132 0.5499 0.036 Uiso 1 1 calc R . . . .
C00U C 0.2839(4) 0.1992(3) 0.4690(2) 0.0308(8) Uani 1 1 d . . . . .
H00U H 0.2779 0.1783 0.5214 0.037 Uiso 1 1 calc R . . . .
C00V C 0.8400(4) 0.3826(3) 0.2562(2) 0.0263(8) Uani 1 1 d . . . . .
C00W C 0.9255(4) 0.3017(3) 0.2125(2) 0.0251(7) Uani 1 1 d . . . . .
C00X C 1.0646(4) 0.1380(3) 0.1334(2) 0.0271(8) Uani 1 1 d . . . . .
C00Y C 0.8061(4) 0.5507(3) 0.3089(2) 0.0353(9) Uani 1 1 d . . . . .
H00Y H 0.8426 0.6169 0.3157 0.042 Uiso 1 1 calc R . . . .
C00Z C 0.6025(4) -0.0253(3) 0.2822(2) 0.0251(7) Uani 1 1 d . . . . .
H00Z H 0.6174 -0.0218 0.3329 0.030 Uiso 1 1 calc R . . . .
C010 C 0.5882(4) -0.1233(3) 0.2560(2) 0.0322(9) Uani 1 1 d . . . . .
H010 H 0.5926 -0.1849 0.2880 0.039 Uiso 1 1 calc R . . . .
C011 C 0.8952(4) 0.4792(3) 0.2657(3) 0.0375(10) Uani 1 1 d . . . . .
H011 H 0.9941 0.4960 0.2425 0.045 Uiso 1 1 calc R . . . .
C012 C 1.1404(4) 0.2303(3) 0.1318(2) 0.0332(9) Uani 1 1 d . . . . .
H012 H 1.2389 0.2366 0.1036 0.040 Uiso 1 1 calc R . . . .
C013 C 0.1603(4) 0.2374(3) 0.4442(3) 0.0364(9) Uani 1 1 d . . . . .
H013 H 0.0685 0.2430 0.4791 0.044 Uiso 1 1 calc R . . . .
C014 C 0.3215(5) 0.6233(3) 0.4638(3) 0.0385(10) Uani 1 1 d . . . . .
H01A H 0.3074 0.6874 0.4321 0.046 Uiso 1 1 calc R . . . .
H01B H 0.3506 0.6435 0.5109 0.046 Uiso 1 1 calc R . . . .
C015 C 0.5600(4) -0.0370(3) 0.1375(2) 0.0324(9) Uani 1 1 d . . . . .
H015 H 0.5461 -0.0395 0.0866 0.039 Uiso 1 1 calc R . . . .
C016 C 1.0704(4) 0.3129(3) 0.1718(2) 0.0317(9) Uani 1 1 d . . . . .
H016 H 1.1206 0.3763 0.1714 0.038 Uiso 1 1 calc R . . . .
C017 C 0.1716(4) 0.2675(3) 0.3678(2) 0.0335(9) Uani 1 1 d . . . . .
H017 H 0.0878 0.2948 0.3496 0.040 Uiso 1 1 calc R . . . .
C018 C 0.8278(5) 0.0852(3) 0.4653(2) 0.0371(10) Uani 1 1 d . . . . .
H018 H 0.9208 0.0613 0.4749 0.044 Uiso 1 1 calc R . . . .
C019 C 0.3055(4) 0.2576(3) 0.3184(2) 0.0261(8) Uani 1 1 d . . . . .
H019 H 0.3121 0.2777 0.2658 0.031 Uiso 1 1 calc R . . . .
C01A C 0.5677(4) -0.1284(3) 0.1823(2) 0.0366(9) Uani 1 1 d . . . . .
H01C H 0.5588 -0.1940 0.1624 0.044 Uiso 1 1 calc R . . . .
C01B C 0.5573(5) 0.3410(3) 0.1321(2) 0.0348(9) Uani 1 1 d . . . . .
H01D H 0.5617 0.4006 0.1601 0.042 Uiso 1 1 calc R . . . .
C01C C 0.1819(5) 0.5621(4) 0.4834(3) 0.0505(12) Uani 1 1 d . . . . .
H01E H 0.1438 0.5548 0.4369 0.076 Uiso 1 1 calc GR . . . .
H01F H 0.1083 0.5988 0.5203 0.076 Uiso 1 1 calc GR . . . .
H01G H 0.2026 0.4929 0.5057 0.076 Uiso 1 1 calc GR . . . .
C01D C 0.6617(4) 0.5236(3) 0.3423(2) 0.0278(8) Uani 1 1 d . . . . .
C01E C 1.1381(4) 0.0479(3) 0.0913(2) 0.0339(9) Uani 1 1 d . . . . .
C01F C 0.5631(4) 0.5986(3) 0.3887(2) 0.0270(8) Uani 1 1 d . . . . .
C01G C 0.5327(4) 0.2697(3) 0.0160(2) 0.0379(9) Uani 1 1 d . . . . .
H01H H 0.5220 0.2783 -0.0357 0.045 Uiso 1 1 calc R . . . .
C01H C 0.5362(5) 0.3550(3) 0.0580(2) 0.0425(10) Uani 1 1 d . . . . .
H01I H 0.5240 0.4233 0.0360 0.051 Uiso 1 1 calc R . . . .
C01I C 0.7051(5) 0.0811(3) 0.5239(2) 0.0353(9) Uani 1 1 d . . . . .
H01J H 0.7135 0.0546 0.5737 0.042 Uiso 1 1 calc R . . . .
C01J C 0.1467(5) 0.8723(4) 0.2931(3) 0.0504(12) Uani 1 1 d . . . . .
H01P H 0.1712 0.8452 0.2415 0.060 Uiso 1 1 calc R . . . .
H01Q H 0.2074 0.8327 0.3252 0.060 Uiso 1 1 calc R . . . .
C01K C 1.1087(5) -0.1276(3) 0.0621(3) 0.0569(14) Uani 1 1 d . . . . .
H01K H 1.1338 -0.1106 0.0063 0.068 Uiso 1 1 calc R . . . .
H01L H 1.1992 -0.1536 0.0791 0.068 Uiso 1 1 calc R . . . .
C01L C 0.9944(7) -0.2070(4) 0.0802(4) 0.0756(18) Uani 1 1 d . . . . .
H01M H 1.0300 -0.2699 0.0536 0.113 Uiso 1 1 calc GR . . . .
H01N H 0.9050 -0.1801 0.0637 0.113 Uiso 1 1 calc GR . . . .
H01O H 0.9717 -0.2241 0.1355 0.113 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N006 2.042(3) . ?
Ru01 N008 2.077(3) . ?
Ru01 N009 2.074(3) . ?
Ru01 N00B 2.125(3) . ?
Ru01 N00C 2.037(3) . ?
Ru01 C00I 2.044(3) . ?
Cl1 C01J 1.758(5) . ?
P003 F005 1.604(2) . ?
P003 F00E 1.591(3) . ?
P003 F00G 1.579(3) . ?
P003 F00H 1.578(3) . ?
P003 F00J 1.599(3) . ?
P003 F00N 1.574(3) . ?
Cl2 C01J 1.727(5) . ?
N006 C00M 1.339(4) . ?
N006 C00V 1.363(4) . ?
O007 C014 1.453(4) . ?
O007 C01F 1.336(4) . ?
N008 C00L 1.363(4) . ?
N008 C019 1.353(4) . ?
N009 C00S 1.364(4) . ?
N009 C00Z 1.336(4) . ?
O00A C01F 1.216(4) . ?
N00B C00P 1.372(4) . ?
N00B C01B 1.350(5) . ?
N00C C00R 1.352(4) . ?
N00C C00W 1.366(4) . ?
O00D C01E 1.338(5) . ?
O00D C01K 1.474(5) . ?
O00F C01E 1.201(5) . ?
C00I C00K 1.408(5) . ?
C00I C00O 1.393(5) . ?
C00K C00L 1.475(5) . ?
C00K C00T 1.396(5) . ?
C00L C00U 1.396(5) . ?
C00M C01D 1.392(4) . ?
C00O C018 1.396(6) . ?
C00P C00Q 1.389(5) . ?
C00P C00S 1.469(5) . ?
C00Q C01G 1.377(6) . ?
C00R C00X 1.382(5) . ?
C00S C015 1.398(5) . ?
C00T C01I 1.380(5) . ?
C00U C013 1.376(6) . ?
C00V C00W 1.458(5) . ?
C00V C011 1.392(5) . ?
C00W C016 1.396(5) . ?
C00X C012 1.393(5) . ?
C00X C01E 1.494(5) . ?
C00Y C011 1.381(5) . ?
C00Y C01D 1.392(5) . ?
C00Z C010 1.394(5) . ?
C010 C01A 1.378(6) . ?
C012 C016 1.390(5) . ?
C013 C017 1.381(6) . ?
C014 C01C 1.501(6) . ?
C015 C01A 1.385(6) . ?
C017 C019 1.375(5) . ?
C018 C01I 1.379(6) . ?
C01B C01H 1.382(6) . ?
C01D C01F 1.481(5) . ?
C01G C01H 1.376(6) . ?
C01K C01L 1.466(7) . ?

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
N006 Ru01 N008 95.52(10) . . ?
N006 Ru01 N009 171.80(11) . . ?
N006 Ru01 N00B 97.98(11) . . ?
N006 Ru01 C00I 89.79(11) . . ?
N008 Ru01 N00B 97.16(11) . . ?
N009 Ru01 N008 91.90(10) . . ?
N009 Ru01 N00B 77.58(11) . . ?
N00C Ru01 N006 78.58(11) . . ?
N00C Ru01 N008 172.67(10) . . ?
N00C Ru01 N009 94.28(10) . . ?
N00C Ru01 N00B 88.03(11) . . ?
N00C Ru01 C00I 96.15(12) . . ?
C00I Ru01 N008 79.36(12) . . ?
C00I Ru01 N009 95.03(11) . . ?
C00I Ru01 N00B 171.79(11) . . ?
F00E P003 F005 87.96(15) . . ?
F00E P003 F00J 90.6(2) . . ?
F00G P003 F005 90.08(15) . . ?
F00G P003 F00E 177.99(17) . . ?
F00G P003 F00J 88.97(19) . . ?
F00H P003 F005 179.26(17) . . ?
F00H P003 F00E 91.61(18) . . ?
F00H P003 F00G 90.36(18) . . ?
F00H P003 F00J 92.57(18) . . ?
F00J P003 F005 88.03(15) . . ?
F00N P003 F005 91.10(16) . . ?
F00N P003 F00E 89.7(2) . . ?
F00N P003 F00G 90.74(19) . . ?
F00N P003 F00H 88.29(19) . . ?
F00N P003 F00J 179.09(19) . . ?
C00M N006 Ru01 125.1(2) . . ?
C00M N006 C00V 118.8(3) . . ?
C00V N006 Ru01 116.1(2) . . ?
C01F O007 C014 117.5(3) . . ?
C00L N008 Ru01 116.4(2) . . ?
C019 N008 Ru01 125.1(2) . . ?
C019 N008 C00L 118.4(3) . . ?
C00S N009 Ru01 116.4(2) . . ?
C00Z N009 Ru01 125.2(2) . . ?
C00Z N009 C00S 118.2(3) . . ?
C00P N00B Ru01 114.4(2) . . ?
C01B N00B Ru01 126.8(3) . . ?
C01B N00B C00P 118.3(3) . . ?
C00R N00C Ru01 125.4(2) . . ?
C00R N00C C00W 118.0(3) . . ?
C00W N00C Ru01 116.6(2) . . ?
C01E O00D C01K 116.1(3) . . ?
C00K C00I Ru01 114.8(2) . . ?
C00O C00I Ru01 128.3(3) . . ?
C00O C00I C00K 116.9(3) . . ?
C00I C00K C00L 115.5(3) . . ?
C00T C00K C00I 121.9(3) . . ?
C00T C00K C00L 122.5(3) . . ?
N008 C00L C00K 113.8(3) . . ?
N008 C00L C00U 120.8(3) . . ?
C00U C00L C00K 125.4(3) . . ?
N006 C00M C01D 122.4(3) . . ?
C00I C00O C018 121.1(4) . . ?
N00B C00P C00Q 120.9(3) . . ?
N00B C00P C00S 114.9(3) . . ?
C00Q C00P C00S 124.2(3) . . ?
C01G C00Q C00P 120.1(4) . . ?
N00C C00R C00X 123.3(3) . . ?
N009 C00S C00P 115.3(3) . . ?
N009 C00S C015 121.0(3) . . ?
C015 C00S C00P 123.7(3) . . ?
C01I C00T C00K 119.6(4) . . ?
C013 C00U C00L 119.9(4) . . ?
N006 C00V C00W 114.7(3) . . ?
N006 C00V C011 121.1(3) . . ?
C011 C00V C00W 124.2(3) . . ?
N00C C00W C00V 113.9(3) . . ?
N00C C00W C016 121.6(3) . . ?
C016 C00W C00V 124.4(3) . . ?
C00R C00X C012 118.5(3) . . ?
C00R C00X C01E 121.3(3) . . ?
C012 C00X C01E 120.2(3) . . ?
C011 C00Y C01D 118.6(3) . . ?
N009 C00Z C010 123.6(3) . . ?
C01A C010 C00Z 118.1(4) . . ?
C00Y C011 C00V 120.0(3) . . ?
C016 C012 C00X 119.3(3) . . ?
C00U C013 C017 119.1(4) . . ?
O007 C014 C01C 106.6(3) . . ?
C01A C015 C00S 119.6(4) . . ?
C012 C016 C00W 119.2(3) . . ?
C019 C017 C013 119.2(4) . . ?
C01I C018 C00O 120.9(4) . . ?
N008 C019 C017 122.6(4) . . ?
C010 C01A C015 119.4(3) . . ?
N00B C01B C01H 122.1(4) . . ?
C00M C01D C01F 121.0(3) . . ?
C00Y C01D C00M 119.0(3) . . ?
C00Y C01D C01F 120.0(3) . . ?
O00D C01E C00X 111.0(3) . . ?
O00F C01E O00D 124.3(4) . . ?
O00F C01E C00X 124.7(4) . . ?
O007 C01F C01D 111.6(3) . . ?
O00A C01F O007 124.1(3) . . ?
O00A C01F C01D 124.3(3) . . ?
C01H C01G C00Q 118.7(4) . . ?
C01G C01H C01B 119.8(4) . . ?
C018 C01I C00T 119.6(4) . . ?
Cl2 C01J Cl1 113.6(3) . . ?
C01L C01K O00D 107.5(4) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 1.588
0 -1 1 2.027
0 0 1 1.163
0 1 1 1.909

_platon_squeeze_details          
;
TITL emt-148_a.res in P-1
CELL    9.2590   12.8556   17.9200     86.11     78.11     88.16
SPGR P-1
# Solvent Accessible Volume =       149
# Electrons Found in S.A.V. =        46
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.796 0.566 0.050 !       5.33 eA-3
C102 0.914 0.500 0.031 !       4.97 eA-3
C103 0.998 0.443 0.003 !       1.99 eA-3
Q104 0.660 0.225 0.231 !       1.58 eA-3
Q105 0.966 0.872 0.296 !       1.21 eA-3
Q106 0.601 0.194 0.318 !       1.19 eA-3
Q107 0.079 0.841 0.015 !       1.19 eA-3
Q108 0.380 0.558 0.120 !       1.03 eA-3
Q109 0.989 0.878 0.357 !       1.02 eA-3
Q110 0.695 0.160 0.270 !       1.00 eA-3
Q111 0.471 0.570 0.201 !       1.00 eA-3
Q112 0.451 0.591 0.233 !       0.92 eA-3
Q113 0.585 0.265 0.260 !       0.87 eA-3
Q114 0.090 0.954 0.138 !       0.78 eA-3
Q115 0.782 0.685 0.091 !       0.78 eA-3
Q116 0.672 0.549 0.079 !       0.76 eA-3
Q117 0.145 0.644 0.266 !       0.71 eA-3
Q118 0.873 0.102 0.009 !       0.71 eA-3
Q119 0.134 0.631 0.221 !       0.70 eA-3
Q120 0.368 0.488 0.248 !       0.69 eA-3
Q121 0.491 0.598 0.144 !       0.68 eA-3
Q122 0.331 0.424 0.015 !       0.67 eA-3
Q123 0.577 0.909 0.215 !       0.66 eA-3
Q124 0.160 0.614 0.175 !       0.66 eA-3
Q125 0.822 0.078 0.439 !       0.64 eA-3
Q126 0.737 0.500 0.111 !       0.64 eA-3
Q127 0.493 0.191 0.419 !       0.63 eA-3
Q128 0.383 0.201 0.438 !       0.62 eA-3
Q129 0.278 0.648 0.291 !       0.62 eA-3
Q130 0.204 0.492 0.046 !       0.62 eA-3
Q131 0.329 0.597 0.206 !       0.61 eA-3
Q132 0.530 0.324 0.047 !       0.60 eA-3
Q133 0.461 0.237 0.312 !       0.60 eA-3
Q134 0.272 0.488 0.301 !       0.60 eA-3
Q135 0.122 0.841 0.106 !       0.60 eA-3
Q136 0.556 0.119 0.468 !       0.59 eA-3
Q137 0.634 0.152 0.409 !       0.58 eA-3
Q138 0.555 0.312 0.140 !       0.58 eA-3
Q139 0.890 0.172 0.191 !       0.58 eA-3
Q140 0.413 0.190 0.395 !       0.58 eA-3
Q141 0.664 0.155 0.360 !       0.57 eA-3
Q142 0.180 0.047 0.362 !       0.57 eA-3
Q143 0.408 0.671 0.266 !       0.57 eA-3
Q144 0.276 0.490 0.216 !       0.56 eA-3
Q145 0.667 0.127 0.312 !       0.56 eA-3
Q146 0.094 0.424 0.064 !       0.56 eA-3
Q147 0.162 0.378 0.035 !       0.55 eA-3
Q148 0.606 0.216 0.376 !       0.55 eA-3
Q149 0.687 0.514 0.053 !       0.55 eA-3
Q150 0.847 0.037-0.002 !       0.55 eA-3
Q151 0.557 0.087 0.160 !       0.55 eA-3
Q152 0.904 0.334 0.250 !       0.54 eA-3
Q153 0.278 0.174 0.489 !       0.54 eA-3
Q154 0.557 0.285-0.003 !       0.54 eA-3
Q155 0.409 0.219 0.361 !       0.53 eA-3
Q156 0.292 0.719 0.157 !       0.52 eA-3
Q157 0.213 0.526 0.315 !       0.52 eA-3
Q158 0.752 0.123 0.344 !       0.52 eA-3
Q159 0.565 0.109 0.499 !       0.52 eA-3
Q160 0.627 0.014 0.470 !       0.51 eA-3
Q161 0.804 0.669 0.267 !       0.50 eA-3
Q162 0.268 0.654 0.403 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 150 46 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_emt-151
_database_code_depnum_ccdc_archive 'CCDC 1578059'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_emt-151             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.4 Note
RESPONSE: There is minor disorder in the structure. If splitting the atom this error refers to, the refinement becomes unstable.
;
# Added during the CSD deposition process: Wednesday 04 October 2017 10:10 AM
# end Validation Reply Form

_audit_creation_date             2017-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H30 N5 O4 Ru, F6 P'
_chemical_formula_sum            'C31 H30 F6 N5 O4 P Ru'
_chemical_formula_weight         782.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.8750(12)
_cell_length_b                   9.1042(8)
_cell_length_c                   27.598(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.750(2)
_cell_angle_gamma                90
_cell_volume                     3228.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1159 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.9225. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            42287
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6719
_reflns_number_total             8036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+23.4506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C019(H01G,H01H), C01C(H01O,H01P)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L),
 C00P(H00P), C00V(H00V), C00W(H00W), C010(H010), C011(H011), C013(H013),
 C015(H015), C017(H017)
2.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C016(H01D,H01E,H01F), C01A(H01I,H01J,H01K), C01B(H01L,
 H01M,H01N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.26488(3) 0.46288(4) 0.60088(2) 0.01819(10) Uani 1 1 d . . . . .
P002 P 0.23006(9) 1.05218(13) 0.44740(5) 0.0212(2) Uani 1 1 d . . . . .
N003 N 0.4058(3) 0.5448(4) 0.62690(13) 0.0182(7) Uani 1 1 d . . . . .
O004 O 0.6888(3) 0.5764(5) 0.74456(13) 0.0342(9) Uani 1 1 d . . . . .
O005 O 0.1795(3) 0.5461(4) 0.40242(13) 0.0321(8) Uani 1 1 d . . . . .
N006 N 0.1952(3) 0.6591(5) 0.61600(15) 0.0225(8) Uani 1 1 d . . . . .
N007 N 0.3302(3) 0.2616(4) 0.59299(16) 0.0229(8) Uani 1 1 d . . . . .
N008 N 0.3282(3) 0.5449(4) 0.53660(13) 0.0167(7) Uani 1 1 d . . . . .
N009 N 0.1325(3) 0.3853(4) 0.56671(14) 0.0203(8) Uani 1 1 d . . . . .
O00A O 0.3158(3) 0.6450(5) 0.36727(13) 0.0340(9) Uani 1 1 d . . . . .
C00B C 0.3267(4) 0.6054(5) 0.45260(17) 0.0206(9) Uani 1 1 d . . . . .
C00C C 0.2105(3) 0.4129(6) 0.66626(17) 0.0223(10) Uani 1 1 d . . . . .
C00D C 0.4621(3) 0.6195(5) 0.59485(17) 0.0172(8) Uani 1 1 d . . . . .
C00E C 0.4189(4) 0.6827(5) 0.46052(18) 0.0233(10) Uani 1 1 d . . . . .
H00E H 0.4489 0.7293 0.4349 0.028 Uiso 1 1 calc R . . . .
C00F C 0.2849(3) 0.5376(5) 0.49118(16) 0.0195(8) Uani 1 1 d . . . . .
H00F H 0.2237 0.4841 0.4856 0.023 Uiso 1 1 calc R . . . .
C00G C 0.4183(3) 0.6208(5) 0.54443(17) 0.0175(8) Uani 1 1 d . . . . .
C00H C 0.5570(3) 0.6837(5) 0.60923(18) 0.0210(9) Uani 1 1 d . . . . .
H00H H 0.5918 0.7404 0.5875 0.025 Uiso 1 1 calc R . . . .
C00I C 0.4655(4) 0.6898(5) 0.50677(18) 0.0224(9) Uani 1 1 d . . . . .
H00I H 0.5279 0.7402 0.5127 0.027 Uiso 1 1 calc R . . . .
C00J C 0.5992(4) 0.6630(5) 0.65573(18) 0.0239(10) Uani 1 1 d . . . . .
H00J H 0.6626 0.7056 0.6658 0.029 Uiso 1 1 calc R . . . .
F00K F 0.2336(5) 1.1393(8) 0.39913(17) 0.108(2) Uani 1 1 d . . . . .
C00L C 0.4490(4) 0.5229(5) 0.67205(17) 0.0227(9) Uani 1 1 d . . . . .
H00L H 0.4124 0.4688 0.6939 0.027 Uiso 1 1 calc R . . . .
C00M C 0.2745(4) 0.6019(5) 0.40258(17) 0.0240(10) Uani 1 1 d . . . . .
O00N O 0.5450(4) 0.4598(7) 0.76339(17) 0.0653(17) Uani 1 1 d . . . . .
C00O C 0.5461(4) 0.5782(5) 0.68706(18) 0.0236(10) Uani 1 1 d . . . . .
C00P C 0.1890(4) 0.7777(6) 0.5880(2) 0.0292(11) Uani 1 1 d . . . . .
H00P H 0.2188 0.7739 0.5582 0.035 Uiso 1 1 calc R . . . .
F00Q F 0.1132(4) 1.0771(6) 0.4476(3) 0.128(3) Uani 1 1 d . . . . .
C00R C 0.0631(4) 0.3358(5) 0.54493(19) 0.0238(10) Uani 1 1 d . . . . .
C00S C 0.1596(4) 0.5277(6) 0.68896(19) 0.0284(10) Uani 1 1 d . . . . .
C00T C 0.3662(4) 0.1490(6) 0.5892(2) 0.0295(11) Uani 1 1 d . . . . .
F00U F 0.2274(5) 0.9628(9) 0.4947(2) 0.142(4) Uani 1 1 d . . . . .
C00V C 0.2168(4) 0.2793(6) 0.69117(19) 0.0277(11) Uani 1 1 d . . . . .
H00V H 0.2494 0.2001 0.6773 0.033 Uiso 1 1 calc R . . . .
C00W C 0.1277(5) 0.3794(8) 0.7583(2) 0.0428(15) Uani 1 1 d . . . . .
H00W H 0.1020 0.3685 0.7888 0.051 Uiso 1 1 calc R . . . .
F00X F 0.2027(6) 0.9056(6) 0.4207(2) 0.112(2) Uani 1 1 d . . . . .
F00Y F 0.2606(6) 1.1974(6) 0.4728(2) 0.122(3) Uani 1 1 d . . . . .
C00Z C 0.1512(4) 0.6637(6) 0.6604(2) 0.0293(11) Uani 1 1 d . . . . .
C010 C 0.1756(4) 0.2614(7) 0.7362(2) 0.0366(13) Uani 1 1 d . . . . .
H010 H 0.1799 0.1706 0.7517 0.044 Uiso 1 1 calc R . . . .
C011 C 0.1193(4) 0.5110(7) 0.7345(2) 0.0360(13) Uani 1 1 d . . . . .
H011 H 0.0866 0.5897 0.7487 0.043 Uiso 1 1 calc R . . . .
C012 C 0.5914(4) 0.5318(7) 0.7361(2) 0.0343(12) Uani 1 1 d . . . . .
C013 C 0.1411(4) 0.9055(7) 0.6005(2) 0.0369(13) Uani 1 1 d . . . . .
H013 H 0.1382 0.9856 0.5795 0.044 Uiso 1 1 calc R . . . .
C014 C 0.4126(5) 0.0053(6) 0.5855(3) 0.0389(14) Uani 1 1 d . . . . .
H01A H 0.3880 -0.0397 0.5554 0.058 Uiso 1 1 calc GR . . . .
H01B H 0.3936 -0.0546 0.6121 0.058 Uiso 1 1 calc GR . . . .
H01C H 0.4869 0.0147 0.5864 0.058 Uiso 1 1 calc GR . . . .
C015 C 0.1027(5) 0.7912(7) 0.6747(2) 0.0416(14) Uani 1 1 d . . . . .
H015 H 0.0736 0.7949 0.7046 0.050 Uiso 1 1 calc R . . . .
C016 C -0.0242(4) 0.2714(7) 0.5168(2) 0.0371(13) Uani 1 1 d . . . . .
H01D H -0.0337 0.3209 0.4861 0.056 Uiso 1 1 calc GR . . . .
H01E H -0.0860 0.2813 0.5341 0.056 Uiso 1 1 calc GR . . . .
H01F H -0.0106 0.1692 0.5114 0.056 Uiso 1 1 calc GR . . . .
C017 C 0.0975(5) 0.9131(7) 0.6445(3) 0.0442(15) Uani 1 1 d . . . . .
H017 H 0.0649 0.9987 0.6539 0.053 Uiso 1 1 calc R . . . .
F018 F 0.3492(3) 1.0269(7) 0.4481(4) 0.160(4) Uani 1 1 d . . . . .
C019 C 0.1210(5) 0.5356(8) 0.3551(2) 0.0452(15) Uani 1 1 d . . . . .
H01G H 0.0661 0.4632 0.3566 0.054 Uiso 1 1 calc R . . . .
H01H H 0.1671 0.5044 0.3306 0.054 Uiso 1 1 calc R . . . .
C01A C 0.8517(5) 0.5658(10) 0.7902(3) 0.058(2) Uani 1 1 d . . . . .
H01I H 0.8857 0.5229 0.7637 0.087 Uiso 1 1 calc GR . . . .
H01J H 0.8867 0.5359 0.8204 0.087 Uiso 1 1 calc GR . . . .
H01K H 0.8538 0.6709 0.7877 0.087 Uiso 1 1 calc GR . . . .
C01B C 0.0752(6) 0.6816(9) 0.3417(3) 0.0574(19) Uani 1 1 d . . . . .
H01L H 0.0406 0.6762 0.3099 0.086 Uiso 1 1 calc GR . . . .
H01M H 0.1295 0.7539 0.3419 0.086 Uiso 1 1 calc GR . . . .
H01N H 0.0259 0.7087 0.3648 0.086 Uiso 1 1 calc GR . . . .
C01C C 0.7428(5) 0.5165(10) 0.7886(2) 0.055(2) Uani 1 1 d . . . . .
H01O H 0.7398 0.4100 0.7880 0.066 Uiso 1 1 calc R . . . .
H01P H 0.7098 0.5509 0.8171 0.066 Uiso 1 1 calc R . . . .


_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
Ru01 N003 2.047(4) . ?
Ru01 N006 2.054(4) . ?
Ru01 N007 2.034(4) . ?
Ru01 N008 2.135(4) . ?
Ru01 N009 2.021(4) . ?
Ru01 C00C 2.029(5) . ?
P002 F00K 1.554(5) . ?
P002 F00Q 1.522(4) . ?
P002 F00U 1.540(5) . ?
P002 F00X 1.554(5) . ?
P002 F00Y 1.535(5) . ?
P002 F018 1.551(5) . ?
N003 C00D 1.362(6) . ?
N003 C00L 1.346(6) . ?
O004 C012 1.324(6) . ?
O004 C01C 1.465(7) . ?
O005 C00M 1.325(6) . ?
O005 C019 1.467(6) . ?
N006 C00P 1.327(7) . ?
N006 C00Z 1.385(7) . ?
N007 C00T 1.132(7) . ?
N008 C00F 1.340(6) . ?
N008 C00G 1.355(5) . ?
N009 C00R 1.137(6) . ?
O00A C00M 1.206(6) . ?
C00B C00E 1.385(7) . ?
C00B C00F 1.371(6) . ?
C00B C00M 1.496(7) . ?
C00C C00S 1.403(7) . ?
C00C C00V 1.397(7) . ?
C00D C00G 1.467(6) . ?
C00D C00H 1.388(6) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.376(7) . ?
C00F H00F 0.9300 . ?
C00G C00I 1.388(6) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.373(7) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00O 1.374(7) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.386(7) . ?
O00N C012 1.189(7) . ?
C00O C012 1.499(7) . ?
C00P H00P 0.9300 . ?
C00P C013 1.371(8) . ?
C00R C016 1.448(7) . ?
C00S C00Z 1.468(8) . ?
C00S C011 1.400(8) . ?
C00T C014 1.444(8) . ?
C00V H00V 0.9300 . ?
C00V C010 1.393(7) . ?
C00W H00W 0.9300 . ?
C00W C010 1.398(9) . ?
C00W C011 1.367(9) . ?
C00Z C015 1.387(8) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C013 H013 0.9300 . ?
C013 C017 1.373(9) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C015 C017 1.387(9) . ?
C016 H01D 0.9600 . ?
C016 H01E 0.9600 . ?
C016 H01F 0.9600 . ?
C017 H017 0.9300 . ?
C019 H01G 0.9700 . ?
C019 H01H 0.9700 . ?
C019 C01B 1.491(10) . ?
C01A H01I 0.9600 . ?
C01A H01J 0.9600 . ?
C01A H01K 0.9600 . ?
C01A C01C 1.471(9) . ?
C01B H01L 0.9600 . ?
C01B H01M 0.9600 . ?
C01B H01N 0.9600 . ?
C01C H01O 0.9700 . ?
C01C H01P 0.9700 . ?

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
N003 Ru01 N006 90.02(15) . . ?
N003 Ru01 N008 77.65(14) . . ?
N006 Ru01 N008 93.46(15) . . ?
N007 Ru01 N003 90.17(15) . . ?
N007 Ru01 N006 173.98(17) . . ?
N007 Ru01 N008 92.46(16) . . ?
N009 Ru01 N003 172.73(15) . . ?
N009 Ru01 N006 91.87(16) . . ?
N009 Ru01 N007 88.68(16) . . ?
N009 Ru01 N008 95.22(15) . . ?
N009 Ru01 C00C 90.41(17) . . ?
C00C Ru01 N003 96.83(17) . . ?
C00C Ru01 N006 80.43(19) . . ?
C00C Ru01 N007 93.57(19) . . ?
C00C Ru01 N008 171.84(18) . . ?
F00Q P002 F00K 90.6(4) . . ?
F00Q P002 F00U 89.9(4) . . ?
F00Q P002 F00X 86.3(4) . . ?
F00Q P002 F00Y 95.4(4) . . ?
F00Q P002 F018 179.1(5) . . ?
F00U P002 F00K 178.8(5) . . ?
F00U P002 F00X 86.1(4) . . ?
F00U P002 F018 89.3(4) . . ?
F00X P002 F00K 92.9(4) . . ?
F00Y P002 F00K 86.0(3) . . ?
F00Y P002 F00U 95.1(4) . . ?
F00Y P002 F00X 178.0(3) . . ?
F00Y P002 F018 84.2(4) . . ?
F018 P002 F00K 90.1(4) . . ?
F018 P002 F00X 94.1(4) . . ?
C00D N003 Ru01 116.8(3) . . ?
C00L N003 Ru01 125.0(3) . . ?
C00L N003 C00D 118.0(4) . . ?
C012 O004 C01C 115.1(5) . . ?
C00M O005 C019 116.6(4) . . ?
C00P N006 Ru01 126.8(4) . . ?
C00P N006 C00Z 118.6(4) . . ?
C00Z N006 Ru01 114.6(3) . . ?
C00T N007 Ru01 179.1(5) . . ?
C00F N008 Ru01 127.0(3) . . ?
C00F N008 C00G 118.3(4) . . ?
C00G N008 Ru01 114.5(3) . . ?
C00R N009 Ru01 174.3(4) . . ?
C00E C00B C00M 119.0(4) . . ?
C00F C00B C00E 118.8(4) . . ?
C00F C00B C00M 122.1(4) . . ?
C00S C00C Ru01 115.4(4) . . ?
C00V C00C Ru01 128.4(4) . . ?
C00V C00C C00S 116.3(4) . . ?
N003 C00D C00G 115.6(4) . . ?
N003 C00D C00H 121.4(4) . . ?
C00H C00D C00G 123.0(4) . . ?
C00B C00E H00E 120.4 . . ?
C00I C00E C00B 119.2(4) . . ?
C00I C00E H00E 120.4 . . ?
N008 C00F C00B 122.9(4) . . ?
N008 C00F H00F 118.5 . . ?
C00B C00F H00F 118.5 . . ?
N008 C00G C00D 114.8(4) . . ?
N008 C00G C00I 121.6(4) . . ?
C00I C00G C00D 123.6(4) . . ?
C00D C00H H00H 120.1 . . ?
C00J C00H C00D 119.8(4) . . ?
C00J C00H H00H 120.1 . . ?
C00E C00I C00G 119.2(4) . . ?
C00E C00I H00I 120.4 . . ?
C00G C00I H00I 120.4 . . ?
C00H C00J H00J 120.6 . . ?
C00H C00J C00O 118.9(4) . . ?
C00O C00J H00J 120.6 . . ?
N003 C00L H00L 118.9 . . ?
N003 C00L C00O 122.2(4) . . ?
C00O C00L H00L 118.9 . . ?
O005 C00M C00B 111.7(4) . . ?
O00A C00M O005 125.3(5) . . ?
O00A C00M C00B 122.9(5) . . ?
C00J C00O C00L 119.5(4) . . ?
C00J C00O C012 123.1(5) . . ?
C00L C00O C012 117.2(5) . . ?
N006 C00P H00P 118.1 . . ?
N006 C00P C013 123.7(5) . . ?
C013 C00P H00P 118.1 . . ?
N009 C00R C016 179.1(6) . . ?
C00C C00S C00Z 114.2(5) . . ?
C011 C00S C00C 122.1(5) . . ?
C011 C00S C00Z 123.7(5) . . ?
N007 C00T C014 178.7(6) . . ?
C00C C00V H00V 119.1 . . ?
C010 C00V C00C 121.9(5) . . ?
C010 C00V H00V 119.1 . . ?
C010 C00W H00W 120.4 . . ?
C011 C00W H00W 120.4 . . ?
C011 C00W C010 119.2(5) . . ?
N006 C00Z C00S 115.4(5) . . ?
N006 C00Z C015 119.6(5) . . ?
C015 C00Z C00S 124.9(5) . . ?
C00V C010 C00W 120.2(5) . . ?
C00V C010 H010 119.9 . . ?
C00W C010 H010 119.9 . . ?
C00S C011 H011 119.9 . . ?
C00W C011 C00S 120.3(5) . . ?
C00W C011 H011 119.9 . . ?
O004 C012 C00O 112.4(5) . . ?
O00N C012 O004 124.6(5) . . ?
O00N C012 C00O 123.0(5) . . ?
C00P C013 H013 120.6 . . ?
C00P C013 C017 118.8(6) . . ?
C017 C013 H013 120.6 . . ?
C00T C014 H01A 109.5 . . ?
C00T C014 H01B 109.5 . . ?
C00T C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00Z C015 H015 119.9 . . ?
C00Z C015 C017 120.3(6) . . ?
C017 C015 H015 119.9 . . ?
C00R C016 H01D 109.5 . . ?
C00R C016 H01E 109.5 . . ?
C00R C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C013 C017 C015 119.0(5) . . ?
C013 C017 H017 120.5 . . ?
C015 C017 H017 120.5 . . ?
O005 C019 H01G 109.8 . . ?
O005 C019 H01H 109.8 . . ?
O005 C019 C01B 109.5(5) . . ?
H01G C019 H01H 108.2 . . ?
C01B C019 H01G 109.8 . . ?
C01B C019 H01H 109.8 . . ?
H01I C01A H01J 109.5 . . ?
H01I C01A H01K 109.5 . . ?
H01J C01A H01K 109.5 . . ?
C01C C01A H01I 109.5 . . ?
C01C C01A H01J 109.5 . . ?
C01C C01A H01K 109.5 . . ?
C019 C01B H01L 109.5 . . ?
C019 C01B H01M 109.5 . . ?
C019 C01B H01N 109.5 . . ?
H01L C01B H01M 109.5 . . ?
H01L C01B H01N 109.5 . . ?
H01M C01B H01N 109.5 . . ?
O004 C01C C01A 108.2(6) . . ?
O004 C01C H01O 110.1 . . ?
O004 C01C H01P 110.1 . . ?
C01A C01C H01O 110.1 . . ?
C01A C01C H01P 110.1 . . ?
H01O C01C H01P 108.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_emt-ru-deeb
_database_code_depnum_ccdc_archive 'CCDC 1541994'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
_audit_creation_date             2017-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C37 H32 N5 O4 Ru), 2(F6 P), C H4 O'
_chemical_formula_sum            'C75 H64 F12 N10 O9 P2 Ru2'
_chemical_formula_weight         1741.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3476(7)
_cell_length_b                   12.5085(8)
_cell_length_c                   13.5994(9)
_cell_angle_alpha                82.510(2)
_cell_angle_beta                 67.804(2)
_cell_angle_gamma                81.017(2)
_cell_volume                     1760.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0661 before and 0.0467 after correction. The Ratio of minimum to maximum transmission is 0.9517. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         2.224
_diffrn_ambient_temperature      100.04
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6093
_reflns_number_total             7179
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+1.3641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1-O0AA
 1.41 with sigma of 0.02
 C3-O2
 1.41 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C1)
4. Others
 Sof(O6)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-
 FVAR(1)
 Sof(O018)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 FVAR(1)
 Fixed Sof: O0AA(0.25) H0AA(0.25) O2(0.25) H2(0.25) C3(0.25) H3A(0.25)
 H3B(0.25) H3C(0.25) C1(0.25) H1A(0.25) H1B(0.25) H1C(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C01G(H01H,H01I), C3AA(H3AA,H3AB), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R), C00T(H00T), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C017(H017), C019(H019),
 C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E)
5.c Idealised Me refined as rotating group:
 C01F(H01C,H01F,H01G), C4AA(H4AA,H4AB,H4AC), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C),
 C1(H1A,H1B,H1C)
5.d Idealised tetrahedral OH refined as rotating group:
 O0AA(H0AA), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.77827(2) 0.22100(2) 0.33092(2) 0.01299(5) Uani 1 1 d . . . . .
P002 P 0.33875(6) 0.38716(5) 0.19001(5) 0.02186(14) Uani 1 1 d . . . . .
F003 F 0.28604(13) 0.51248(10) 0.17662(11) 0.0296(3) Uani 1 1 d . . . . .
F004 F 0.24895(12) 0.38180(11) 0.31336(10) 0.0276(3) Uani 1 1 d . . . . .
F005 F 0.45025(13) 0.42230(12) 0.21937(11) 0.0338(3) Uani 1 1 d . . . . .
F006 F 0.22628(16) 0.35326(12) 0.16184(12) 0.0420(4) Uani 1 1 d . . . . .
F007 F 0.39105(15) 0.26199(11) 0.20486(11) 0.0407(4) Uani 1 1 d . . . . .
F008 F 0.42828(15) 0.39217(12) 0.06704(11) 0.0407(4) Uani 1 1 d . . . . .
O009 O 0.57000(16) -0.11547(13) 0.10678(12) 0.0282(4) Uani 1 1 d . . . . .
N00A N 0.95862(16) 0.13974(14) 0.26251(13) 0.0159(4) Uani 1 1 d . . . . .
N00B N 0.79623(17) 0.34814(14) 0.21028(13) 0.0169(4) Uani 1 1 d . . . . .
N00C N 0.60371(16) 0.29347(13) 0.42698(13) 0.0149(4) Uani 1 1 d . . . . .
N00D N 0.71386(16) 0.16062(14) 0.22725(13) 0.0166(4) Uani 1 1 d . . . . .
O00E O 0.89665(18) 0.70369(14) 0.06080(14) 0.0366(4) Uani 1 1 d . . . . .
N00F N 0.83209(17) 0.29858(14) 0.42754(14) 0.0182(4) Uani 1 1 d . . . . .
C00G C 0.76607(18) 0.08601(15) 0.43358(15) 0.0106(4) Uani 1 1 d . . . . .
O00H O 0.62311(18) -0.15330(14) 0.25220(15) 0.0386(5) Uani 1 1 d . . . . .
C00I C 0.7335(2) 0.34839(16) 0.50917(16) 0.0151(4) Uani 1 1 d . . . . .
C00J C 0.7064(2) 0.22918(17) 0.14239(16) 0.0173(5) Uani 1 1 d . . . . .
C00K C 0.6049(2) 0.34356(16) 0.51016(16) 0.0152(4) Uani 1 1 d . . . . .
C00L C 0.8790(2) 0.01537(17) 0.41300(16) 0.0168(5) Uani 1 1 d . . . . .
C00M C 0.6604(2) 0.05605(17) 0.52076(17) 0.0192(5) Uani 1 1 d . . . . .
H00M H 0.5820 0.1027 0.5380 0.023 Uiso 1 1 calc R . . . .
C00N C 0.9541(2) 0.30514(16) 0.41960(17) 0.0167(4) Uani 1 1 d . . . . .
H00N H 1.0235 0.2730 0.3627 0.020 Uiso 1 1 calc R . . . .
C00O C 0.9879(2) 0.04803(17) 0.31930(17) 0.0176(5) Uani 1 1 d . . . . .
C00P C 0.7569(2) 0.40183(17) 0.58211(17) 0.0199(5) Uani 1 1 d . . . . .
H00P H 0.6874 0.4362 0.6374 0.024 Uiso 1 1 calc R . . . .
C00Q C 0.7491(2) 0.33563(17) 0.13478(16) 0.0178(5) Uani 1 1 d . . . . .
C00R C 0.4921(2) 0.38576(18) 0.58639(17) 0.0205(5) Uani 1 1 d . . . . .
H00R H 0.4948 0.4204 0.6436 0.025 Uiso 1 1 calc R . . . .
C00S C 0.8436(2) 0.52530(18) 0.12828(18) 0.0226(5) Uani 1 1 d . . . . .
C00T C 0.7450(2) 0.41788(17) 0.05641(17) 0.0202(5) Uani 1 1 d . . . . .
H00T H 0.7094 0.4083 0.0056 0.024 Uiso 1 1 calc R . . . .
C00U C 0.6662(2) -0.03986(18) 0.58305(17) 0.0216(5) Uani 1 1 d . . . . .
H00U H 0.5921 -0.0583 0.6417 0.026 Uiso 1 1 calc R . . . .
C00V C 0.9804(2) 0.35691(17) 0.49146(17) 0.0193(5) Uani 1 1 d . . . . .
H00V H 1.0666 0.3594 0.4839 0.023 Uiso 1 1 calc R . . . .
C00W C 0.6400(2) 0.02386(17) 0.16351(17) 0.0193(5) Uani 1 1 d . . . . .
C00X C 0.8432(2) 0.44128(18) 0.20562(17) 0.0214(5) Uani 1 1 d . . . . .
H00X H 0.8776 0.4501 0.2574 0.026 Uiso 1 1 calc R . . . .
C00Y C 0.4896(2) 0.28817(18) 0.42017(17) 0.0201(5) Uani 1 1 d . . . . .
H00Y H 0.4879 0.2551 0.3617 0.024 Uiso 1 1 calc R . . . .
C00Z C 1.1119(2) -0.00475(19) 0.28778(19) 0.0249(5) Uani 1 1 d . . . . .
H00Z H 1.1320 -0.0674 0.3287 0.030 Uiso 1 1 calc R . . . .
C010 C 0.6638(2) 0.19702(18) 0.06870(17) 0.0223(5) Uani 1 1 d . . . . .
H010 H 0.6583 0.2463 0.0108 0.027 Uiso 1 1 calc R . . . .
C011 C 0.8811(2) 0.40497(17) 0.57430(17) 0.0204(5) Uani 1 1 d . . . . .
H011 H 0.8980 0.4396 0.6250 0.024 Uiso 1 1 calc R . . . .
C012 C 1.0508(2) 0.17445(18) 0.17271(17) 0.0215(5) Uani 1 1 d . . . . .
H012 H 1.0298 0.2367 0.1318 0.026 Uiso 1 1 calc R . . . .
C013 C 0.8858(2) -0.08097(18) 0.47578(18) 0.0232(5) Uani 1 1 d . . . . .
H013 H 0.9642 -0.1274 0.4601 0.028 Uiso 1 1 calc R . . . .
C014 C 0.3764(2) 0.37738(18) 0.57905(18) 0.0242(5) Uani 1 1 d . . . . .
H014 H 0.2983 0.4048 0.6315 0.029 Uiso 1 1 calc R . . . .
C015 C 0.6812(2) 0.05997(17) 0.23563(17) 0.0185(5) Uani 1 1 d . . . . .
H015 H 0.6867 0.0114 0.2940 0.022 Uiso 1 1 calc R . . . .
C016 C 0.6105(2) -0.09102(19) 0.18125(19) 0.0237(5) Uani 1 1 d . . . . .
C017 C 0.3755(2) 0.32846(18) 0.49412(18) 0.0234(5) Uani 1 1 d . . . . .
H017 H 0.2967 0.3227 0.4869 0.028 Uiso 1 1 calc R . . . .
O018 O 0.9055(6) 0.6397(3) 0.2230(4) 0.0238(12) Uani 0.585(12) 1 d . . P A -1
C019 C 0.6297(2) 0.09432(18) 0.07911(18) 0.0231(5) Uani 1 1 d . . . . .
H019 H 0.5998 0.0721 0.0294 0.028 Uiso 1 1 calc R . . . .
C01A C 0.7787(2) -0.10895(18) 0.56064(18) 0.0241(5) Uani 1 1 d . . . . .
H01A H 0.7824 -0.1750 0.6032 0.029 Uiso 1 1 calc R . . . .
C01B C 1.1744(2) 0.12341(19) 0.13769(18) 0.0262(5) Uani 1 1 d . . . . .
H01B H 1.2369 0.1497 0.0736 0.031 Uiso 1 1 calc R . . . .
C01C C 0.8942(3) 0.6291(2) 0.1262(2) 0.0363(6) Uani 1 1 d . . . . .
C01D C 1.2061(2) 0.03387(19) 0.19676(19) 0.0280(6) Uani 1 1 d . . . . .
H01D H 1.2915 -0.0010 0.1754 0.034 Uiso 1 1 calc R . . . .
C01E C 0.7928(2) 0.51296(18) 0.05311(18) 0.0226(5) Uani 1 1 d . . . . .
H01E H 0.7910 0.5697 -0.0002 0.027 Uiso 1 1 calc R . . . .
C01F C 0.4148(2) -0.2463(2) 0.1847(2) 0.0337(6) Uani 1 1 d . . . . .
H01C H 0.3533 -0.1983 0.1595 0.051 Uiso 1 1 calc GR . . . .
H01F H 0.4022 -0.2299 0.2567 0.051 Uiso 1 1 calc GR . . . .
H01G H 0.4016 -0.3221 0.1857 0.051 Uiso 1 1 calc GR . . . .
C01G C 0.5474(3) -0.2291(2) 0.1119(2) 0.0349(6) Uani 1 1 d . . . . .
H01H H 0.6095 -0.2774 0.1375 0.042 Uiso 1 1 calc R . . . .
H01I H 0.5611 -0.2482 0.0397 0.042 Uiso 1 1 calc R . . . .
O6 O 0.9725(8) 0.6121(4) 0.1818(6) 0.0196(17) Uani 0.415(12) 1 d . . P A 1
C3AA C 1.0291(9) 0.7069(6) 0.1841(6) 0.026(2) Uani 0.415(12) 1 d . . P A 1
H3AA H 1.0609 0.7436 0.1115 0.032 Uiso 0.415(12) 1 calc R . P A 1
H3AB H 1.1032 0.6842 0.2067 0.032 Uiso 0.415(12) 1 calc R . P A 1
C8 C 0.9420(6) 0.7431(6) 0.2375(5) 0.0289(15) Uani 0.585(12) 1 d . . P A -1
H8A H 0.8898 0.8047 0.2143 0.035 Uiso 0.585(12) 1 calc R . P A -1
H8B H 0.9253 0.7478 0.3138 0.035 Uiso 0.585(12) 1 calc R . P A -1
C4AA C 1.0792(6) 0.7494(6) 0.1744(4) 0.0392(17) Uani 0.585(12) 1 d . . P A -1
H4AA H 1.0944 0.7492 0.0985 0.059 Uiso 0.585(12) 1 calc GR . P A -1
H4AB H 1.1303 0.6868 0.1957 0.059 Uiso 0.585(12) 1 calc GR . P A -1
H4AC H 1.1040 0.8165 0.1870 0.059 Uiso 0.585(12) 1 calc GR . P A -1
C5 C 0.9339(12) 0.7852(9) 0.2593(9) 0.045(3) Uani 0.415(12) 1 d . . P A 1
H5A H 0.8599 0.8069 0.2377 0.068 Uiso 0.415(12) 1 calc GR . P A 1
H5B H 0.9744 0.8496 0.2573 0.068 Uiso 0.415(12) 1 calc GR . P A 1
H5C H 0.9055 0.7502 0.3319 0.068 Uiso 0.415(12) 1 calc GR . P A 1
O0AA O 1.0241(16) 0.9086(10) 0.0141(15) 0.099(5) Uani 0.25 1 d D . P B -2
H0AA H 0.9931 0.8614 -0.0042 0.148 Uiso 0.25 1 calc GR . P B -2
O2 O 0.9194(13) 0.9359(9) 0.0648(8) 0.070(4) Uani 0.25 1 d D . P C -1
H2 H 0.9325 0.8754 0.0396 0.105 Uiso 0.25 1 calc GR . P C -1
C3 C 1.003(4) 1.008(5) -0.011(5) 0.050(9) Uani 0.25 1 d D . P C -1
H3A H 1.0537 0.9715 -0.0758 0.075 Uiso 0.25 1 calc GR . P C -1
H3B H 1.0598 1.0300 0.0198 0.075 Uiso 0.25 1 calc GR . P C -1
H3C H 0.9511 1.0729 -0.0288 0.075 Uiso 0.25 1 calc GR . P C -1
C1 C 0.990(6) 1.013(3) -0.031(5) 0.050(9) Uani 0.25 1 d D . P B -2
H1A H 1.0028 1.0085 -0.1057 0.075 Uiso 0.25 1 calc GR . P B -2
H1B H 1.0451 1.0649 -0.0270 0.075 Uiso 0.25 1 calc GR . P B -2
H1C H 0.9005 1.0385 0.0088 0.075 Uiso 0.25 1 calc GR . P B -2


_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
Ru01 N00A 2.0605(17) . ?
Ru01 N00B 2.1049(17) . ?
Ru01 N00C 2.0603(17) . ?
Ru01 N00D 2.0787(17) . ?
Ru01 N00F 2.0410(18) . ?
Ru01 C00G 2.0328(19) . ?
P002 F003 1.6010(14) . ?
P002 F004 1.5992(14) . ?
P002 F005 1.5983(15) . ?
P002 F006 1.5925(15) . ?
P002 F007 1.6007(15) . ?
P002 F008 1.5942(15) . ?
O009 C016 1.344(3) . ?
O009 C01G 1.471(3) . ?
N00A C00O 1.366(3) . ?
N00A C012 1.346(3) . ?
N00B C00Q 1.360(3) . ?
N00B C00X 1.340(3) . ?
N00C C00K 1.368(3) . ?
N00C C00Y 1.345(3) . ?
N00D C00J 1.367(3) . ?
N00D C015 1.346(3) . ?
O00E C01C 1.198(3) . ?
N00F C00I 1.377(3) . ?
N00F C00N 1.362(3) . ?
C00G C00L 1.393(3) . ?
C00G C00M 1.391(3) . ?
O00H C016 1.197(3) . ?
C00I C00K 1.465(3) . ?
C00I C00P 1.389(3) . ?
C00J C00Q 1.465(3) . ?
C00J C010 1.389(3) . ?
C00K C00R 1.386(3) . ?
C00L C00O 1.466(3) . ?
C00L C013 1.393(3) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.383(3) . ?
C00N H00N 0.9500 . ?
C00N C00V 1.382(3) . ?
C00O C00Z 1.389(3) . ?
C00P H00P 0.9500 . ?
C00P C011 1.379(3) . ?
C00Q C00T 1.390(3) . ?
C00R H00R 0.9500 . ?
C00R C014 1.375(3) . ?
C00S C00X 1.386(3) . ?
C00S C01C 1.492(3) . ?
C00S C01E 1.384(3) . ?
C00T H00T 0.9500 . ?
C00T C01E 1.371(3) . ?
C00U H00U 0.9500 . ?
C00U C01A 1.378(3) . ?
C00V H00V 0.9500 . ?
C00V C011 1.381(3) . ?
C00W C015 1.383(3) . ?
C00W C016 1.495(3) . ?
C00W C019 1.383(3) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C017 1.374(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C01D 1.383(3) . ?
C010 H010 0.9500 . ?
C010 C019 1.373(3) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C01B 1.377(3) . ?
C013 H013 0.9500 . ?
C013 C01A 1.378(3) . ?
C014 H014 0.9500 . ?
C014 C017 1.380(3) . ?
C015 H015 0.9500 . ?
C017 H017 0.9500 . ?
O018 C01C 1.395(4) . ?
O018 O6 0.811(4) . ?
O018 C3AA 1.626(13) . ?
O018 C8 1.476(9) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01D 1.374(3) . ?
C01C O6 1.346(5) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01F H01C 0.9800 . ?
C01F H01F 0.9800 . ?
C01F H01G 0.9800 . ?
C01F C01G 1.487(3) . ?
C01G H01H 0.9900 . ?
C01G H01I 0.9900 . ?
O6 C3AA 1.443(10) . ?
O6 C8 1.824(12) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C3AA C8 1.055(9) . ?
C3AA C4AA 0.802(6) . ?
C3AA C5 1.507(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C4AA 1.476(9) . ?
C8 C5 0.616(7) . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C4AA C5 1.649(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O0AA H0AA 0.8400 . ?
O0AA C1 1.43(2) . ?
O2 H2 0.8400 . ?
O2 C3 1.44(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00A Ru01 N00B 96.79(7) . . ?
N00A Ru01 N00D 91.29(7) . . ?
N00C Ru01 N00A 168.74(6) . . ?
N00C Ru01 N00B 92.16(7) . . ?
N00C Ru01 N00D 97.37(7) . . ?
N00D Ru01 N00B 77.18(7) . . ?
N00F Ru01 N00A 93.22(7) . . ?
N00F Ru01 N00B 96.93(7) . . ?
N00F Ru01 N00C 78.87(7) . . ?
N00F Ru01 N00D 172.97(7) . . ?
C00G Ru01 N00A 79.48(7) . . ?
C00G Ru01 N00B 173.18(7) . . ?
C00G Ru01 N00C 92.26(7) . . ?
C00G Ru01 N00D 97.09(7) . . ?
C00G Ru01 N00F 89.03(7) . . ?
F004 P002 F003 90.19(7) . . ?
F004 P002 F007 89.19(7) . . ?
F005 P002 F003 89.50(8) . . ?
F005 P002 F004 89.81(7) . . ?
F005 P002 F007 90.21(8) . . ?
F006 P002 F003 89.96(8) . . ?
F006 P002 F004 89.63(8) . . ?
F006 P002 F005 179.22(9) . . ?
F006 P002 F007 90.32(9) . . ?
F006 P002 F008 90.31(9) . . ?
F007 P002 F003 179.32(8) . . ?
F008 P002 F003 89.94(8) . . ?
F008 P002 F004 179.85(8) . . ?
F008 P002 F005 90.25(8) . . ?
F008 P002 F007 90.67(8) . . ?
C016 O009 C01G 115.98(19) . . ?
C00O N00A Ru01 115.79(13) . . ?
C012 N00A Ru01 125.37(15) . . ?
C012 N00A C00O 118.60(18) . . ?
C00Q N00B Ru01 116.17(14) . . ?
C00X N00B Ru01 125.50(14) . . ?
C00X N00B C00Q 118.22(18) . . ?
C00K N00C Ru01 115.83(13) . . ?
C00Y N00C Ru01 126.01(14) . . ?
C00Y N00C C00K 117.93(18) . . ?
C00J N00D Ru01 116.63(14) . . ?
C015 N00D Ru01 125.75(14) . . ?
C015 N00D C00J 117.61(18) . . ?
C00I N00F Ru01 115.67(14) . . ?
C00N N00F Ru01 126.75(14) . . ?
C00N N00F C00I 117.58(18) . . ?
C00L C00G Ru01 114.99(14) . . ?
C00M C00G Ru01 128.36(15) . . ?
C00M C00G C00L 116.65(18) . . ?
N00F C00I C00K 115.03(18) . . ?
N00F C00I C00P 121.48(19) . . ?
C00P C00I C00K 123.45(19) . . ?
N00D C00J C00Q 115.04(18) . . ?
N00D C00J C010 121.23(19) . . ?
C010 C00J C00Q 123.71(19) . . ?
N00C C00K C00I 114.04(18) . . ?
N00C C00K C00R 121.24(19) . . ?
C00R C00K C00I 124.72(19) . . ?
C00G C00L C00O 115.35(18) . . ?
C013 C00L C00G 121.86(19) . . ?
C013 C00L C00O 122.76(19) . . ?
C00G C00M H00M 119.1 . . ?
C00U C00M C00G 121.8(2) . . ?
C00U C00M H00M 119.1 . . ?
N00F C00N H00N 118.9 . . ?
N00F C00N C00V 122.3(2) . . ?
C00V C00N H00N 118.9 . . ?
N00A C00O C00L 113.87(18) . . ?
N00A C00O C00Z 120.5(2) . . ?
C00Z C00O C00L 125.7(2) . . ?
C00I C00P H00P 120.0 . . ?
C011 C00P C00I 120.0(2) . . ?
C011 C00P H00P 120.0 . . ?
N00B C00Q C00J 114.55(18) . . ?
N00B C00Q C00T 121.6(2) . . ?
C00T C00Q C00J 123.82(19) . . ?
C00K C00R H00R 120.1 . . ?
C014 C00R C00K 119.8(2) . . ?
C014 C00R H00R 120.1 . . ?
C00X C00S C01C 121.5(2) . . ?
C01E C00S C00X 118.8(2) . . ?
C01E C00S C01C 119.6(2) . . ?
C00Q C00T H00T 120.3 . . ?
C01E C00T C00Q 119.4(2) . . ?
C01E C00T H00T 120.3 . . ?
C00M C00U H00U 119.7 . . ?
C01A C00U C00M 120.5(2) . . ?
C01A C00U H00U 119.7 . . ?
C00N C00V H00V 120.0 . . ?
C011 C00V C00N 119.9(2) . . ?
C011 C00V H00V 120.0 . . ?
C015 C00W C016 117.3(2) . . ?
C015 C00W C019 119.0(2) . . ?
C019 C00W C016 123.7(2) . . ?
N00B C00X C00S 122.6(2) . . ?
N00B C00X H00X 118.7 . . ?
C00S C00X H00X 118.7 . . ?
N00C C00Y H00Y 118.6 . . ?
N00C C00Y C017 122.8(2) . . ?
C017 C00Y H00Y 118.6 . . ?
C00O C00Z H00Z 120.0 . . ?
C01D C00Z C00O 120.0(2) . . ?
C01D C00Z H00Z 120.0 . . ?
C00J C010 H010 119.8 . . ?
C019 C010 C00J 120.3(2) . . ?
C019 C010 H010 119.8 . . ?
C00P C011 C00V 118.8(2) . . ?
C00P C011 H011 120.6 . . ?
C00V C011 H011 120.6 . . ?
N00A C012 H012 118.6 . . ?
N00A C012 C01B 122.7(2) . . ?
C01B C012 H012 118.6 . . ?
C00L C013 H013 120.0 . . ?
C01A C013 C00L 120.0(2) . . ?
C01A C013 H013 120.0 . . ?
C00R C014 H014 120.6 . . ?
C00R C014 C017 118.8(2) . . ?
C017 C014 H014 120.6 . . ?
N00D C015 C00W 123.2(2) . . ?
N00D C015 H015 118.4 . . ?
C00W C015 H015 118.4 . . ?
O009 C016 C00W 111.4(2) . . ?
O00H C016 O009 124.6(2) . . ?
O00H C016 C00W 123.9(2) . . ?
C00Y C017 C014 119.3(2) . . ?
C00Y C017 H017 120.3 . . ?
C014 C017 H017 120.3 . . ?
C01C O018 C3AA 101.4(4) . . ?
C01C O018 C8 117.8(4) . . ?
O6 O018 C01C 69.5(5) . . ?
O6 O018 C3AA 62.4(5) . . ?
O6 O018 C8 101.8(6) . . ?
C8 O018 C3AA 39.4(4) . . ?
C00W C019 H019 120.7 . . ?
C010 C019 C00W 118.6(2) . . ?
C010 C019 H019 120.7 . . ?
C00U C01A H01A 120.4 . . ?
C013 C01A C00U 119.2(2) . . ?
C013 C01A H01A 120.4 . . ?
C012 C01B H01B 120.5 . . ?
C01D C01B C012 119.1(2) . . ?
C01D C01B H01B 120.5 . . ?
O00E C01C C00S 123.8(2) . . ?
O00E C01C O018 122.9(3) . . ?
O00E C01C O6 123.5(3) . . ?
O018 C01C C00S 111.2(2) . . ?
O6 C01C C00S 109.1(3) . . ?
O6 C01C O018 34.3(2) . . ?
C00Z C01D H01D 120.5 . . ?
C01B C01D C00Z 119.1(2) . . ?
C01B C01D H01D 120.5 . . ?
C00S C01E H01E 120.4 . . ?
C00T C01E C00S 119.3(2) . . ?
C00T C01E H01E 120.4 . . ?
H01C C01F H01F 109.5 . . ?
H01C C01F H01G 109.5 . . ?
H01F C01F H01G 109.5 . . ?
C01G C01F H01C 109.5 . . ?
C01G C01F H01F 109.5 . . ?
C01G C01F H01G 109.5 . . ?
O009 C01G C01F 111.0(2) . . ?
O009 C01G H01H 109.4 . . ?
O009 C01G H01I 109.4 . . ?
C01F C01G H01H 109.4 . . ?
C01F C01G H01I 109.4 . . ?
H01H C01G H01I 108.0 . . ?
O018 O6 C01C 76.1(5) . . ?
O018 O6 C3AA 87.7(7) . . ?
O018 O6 C8 52.4(5) . . ?
C01C O6 C3AA 114.2(4) . . ?
C01C O6 C8 100.6(5) . . ?
C3AA O6 C8 35.3(4) . . ?
O018 C3AA H3AA 121.0 . . ?
O018 C3AA H3AB 122.9 . . ?
O6 C3AA O018 29.9(4) . . ?
O6 C3AA H3AA 109.3 . . ?
O6 C3AA H3AB 109.3 . . ?
O6 C3AA C5 111.5(11) . . ?
H3AA C3AA H3AB 108.0 . . ?
C8 C3AA O018 62.6(9) . . ?
C8 C3AA O6 92.5(12) . . ?
C8 C3AA H3AA 116.0 . . ?
C8 C3AA H3AB 120.2 . . ?
C8 C3AA C5 19.1(6) . . ?
C4AA C3AA O018 167.0(9) . . ?
C4AA C3AA O6 163.1(11) . . ?
C4AA C3AA H3AA 64.2 . . ?
C4AA C3AA H3AB 61.3 . . ?
C4AA C3AA C8 104.4(10) . . ?
C4AA C3AA C5 85.4(9) . . ?
C5 C3AA O018 81.6(8) . . ?
C5 C3AA H3AA 109.3 . . ?
C5 C3AA H3AB 109.3 . . ?
O018 C8 O6 25.8(2) . . ?
O018 C8 H8A 109.7 . . ?
O018 C8 H8B 109.7 . . ?
O6 C8 H8A 120.5 . . ?
O6 C8 H8B 121.2 . . ?
C3AA C8 O018 78.0(11) . . ?
C3AA C8 O6 52.2(9) . . ?
C3AA C8 H8A 122.0 . . ?
C3AA C8 H8B 123.2 . . ?
C3AA C8 C4AA 31.8(5) . . ?
H8A C8 H8B 108.2 . . ?
C4AA C8 O018 109.8(8) . . ?
C4AA C8 O6 84.0(7) . . ?
C4AA C8 H8A 109.7 . . ?
C4AA C8 H8B 109.7 . . ?
C5 C8 O018 154.5(18) . . ?
C5 C8 O6 174.7(18) . . ?
C5 C8 C3AA 127(2) . . ?
C5 C8 H8A 64.7 . . ?
C5 C8 H8B 54.2 . . ?
C5 C8 C4AA 95.1(17) . . ?
C3AA C4AA C8 43.8(7) . . ?
C3AA C4AA H4AA 86.0 . . ?
C3AA C4AA H4AB 84.2 . . ?
C3AA C4AA H4AC 153.2 . . ?
C3AA C4AA C5 65.6(8) . . ?
C8 C4AA H4AA 109.5 . . ?
C8 C4AA H4AB 109.5 . . ?
C8 C4AA H4AC 109.5 . . ?
C8 C4AA C5 21.8(3) . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C5 C4AA H4AA 120.0 . . ?
C5 C4AA H4AB 118.0 . . ?
C5 C4AA H4AC 87.7 . . ?
C3AA C5 C4AA 29.0(3) . . ?
C3AA C5 H5A 109.5 . . ?
C3AA C5 H5B 109.5 . . ?
C3AA C5 H5C 109.5 . . ?
C8 C5 C3AA 34.1(14) . . ?
C8 C5 C4AA 63.0(15) . . ?
C8 C5 H5A 86.8 . . ?
C8 C5 H5B 143.0 . . ?
C8 C5 H5C 94.9 . . ?
C4AA C5 H5A 122.9 . . ?
C4AA C5 H5B 80.5 . . ?
C4AA C5 H5C 119.7 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 O0AA H0AA 109.5 . . ?
C3 O2 H2 109.5 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O0AA C1 H1A 109.5 . . ?
O0AA C1 H1B 109.5 . . ?
O0AA C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N00A C00O C00L 7.7(2) . . . . ?
Ru01 N00A C00O C00Z -171.41(16) . . . . ?
Ru01 N00A C012 C01B 171.94(16) . . . . ?
Ru01 N00B C00Q C00J -6.9(2) . . . . ?
Ru01 N00B C00Q C00T 174.26(16) . . . . ?
Ru01 N00B C00X C00S -175.01(16) . . . . ?
Ru01 N00C C00K C00I 7.0(2) . . . . ?
Ru01 N00C C00K C00R -173.52(16) . . . . ?
Ru01 N00C C00Y C017 172.63(16) . . . . ?
Ru01 N00D C00J C00Q 1.8(2) . . . . ?
Ru01 N00D C00J C010 -179.63(16) . . . . ?
Ru01 N00D C015 C00W -179.37(15) . . . . ?
Ru01 N00F C00I C00K -3.5(2) . . . . ?
Ru01 N00F C00I C00P 178.48(15) . . . . ?
Ru01 N00F C00N C00V -177.86(15) . . . . ?
Ru01 C00G C00L C00O -1.4(2) . . . . ?
Ru01 C00G C00L C013 -179.56(16) . . . . ?
Ru01 C00G C00M C00U 179.14(16) . . . . ?
N00A C00O C00Z C01D -1.7(3) . . . . ?
N00A C012 C01B C01D -0.6(3) . . . . ?
N00B C00Q C00T C01E 1.8(3) . . . . ?
N00C C00K C00R C014 0.1(3) . . . . ?
N00C C00Y C017 C014 0.5(3) . . . . ?
N00D C00J C00Q N00B 3.3(3) . . . . ?
N00D C00J C00Q C00T -177.80(19) . . . . ?
N00D C00J C010 C019 -0.8(3) . . . . ?
O00E C01C O6 O018 100.7(5) . . . . ?
O00E C01C O6 C3AA 19.7(11) . . . . ?
O00E C01C O6 C8 54.0(7) . . . . ?
N00F C00I C00K N00C -2.3(3) . . . . ?
N00F C00I C00K C00R 178.27(19) . . . . ?
N00F C00I C00P C011 -0.6(3) . . . . ?
N00F C00N C00V C011 -0.5(3) . . . . ?
C00G C00L C00O N00A -4.2(3) . . . . ?
C00G C00L C00O C00Z 174.9(2) . . . . ?
C00G C00L C013 C01A 0.4(3) . . . . ?
C00G C00M C00U C01A 0.5(3) . . . . ?
C00I N00F C00N C00V 1.7(3) . . . . ?
C00I C00K C00R C014 179.5(2) . . . . ?
C00I C00P C011 C00V 1.8(3) . . . . ?
C00J N00D C015 C00W -0.5(3) . . . . ?
C00J C00Q C00T C01E -177.0(2) . . . . ?
C00J C010 C019 C00W -0.6(3) . . . . ?
C00K N00C C00Y C017 -1.5(3) . . . . ?
C00K C00I C00P C011 -178.4(2) . . . . ?
C00K C00R C014 C017 -1.2(3) . . . . ?
C00L C00G C00M C00U -1.0(3) . . . . ?
C00L C00O C00Z C01D 179.4(2) . . . . ?
C00L C013 C01A C00U -0.9(3) . . . . ?
C00M C00G C00L C00O 178.76(18) . . . . ?
C00M C00G C00L C013 0.6(3) . . . . ?
C00M C00U C01A C013 0.5(3) . . . . ?
C00N N00F C00I C00K 176.86(17) . . . . ?
C00N N00F C00I C00P -1.1(3) . . . . ?
C00N C00V C011 C00P -1.2(3) . . . . ?
C00O N00A C012 C01B -2.2(3) . . . . ?
C00O C00L C013 C01A -177.7(2) . . . . ?
C00O C00Z C01D C01B -1.1(3) . . . . ?
C00P C00I C00K N00C 175.64(19) . . . . ?
C00P C00I C00K C00R -3.8(3) . . . . ?
C00Q N00B C00X C00S 1.0(3) . . . . ?
C00Q C00J C010 C019 177.6(2) . . . . ?
C00Q C00T C01E C00S -0.3(3) . . . . ?
C00R C014 C017 C00Y 0.9(3) . . . . ?
C00S C01C O6 O018 -99.9(4) . . . . ?
C00S C01C O6 C3AA 179.1(6) . . . . ?
C00S C01C O6 C8 -146.6(3) . . . . ?
C00X N00B C00Q C00J 176.74(18) . . . . ?
C00X N00B C00Q C00T -2.1(3) . . . . ?
C00X C00S C01C O00E 179.9(3) . . . . ?
C00X C00S C01C O018 -16.1(5) . . . . ?
C00X C00S C01C O6 20.5(5) . . . . ?
C00X C00S C01E C00T -0.7(3) . . . . ?
C00Y N00C C00K C00I -178.21(18) . . . . ?
C00Y N00C C00K C00R 1.2(3) . . . . ?
C010 C00J C00Q N00B -175.2(2) . . . . ?
C010 C00J C00Q C00T 3.7(3) . . . . ?
C012 N00A C00O C00L -177.60(18) . . . . ?
C012 N00A C00O C00Z 3.3(3) . . . . ?
C012 C01B C01D C00Z 2.2(3) . . . . ?
C013 C00L C00O N00A 174.02(19) . . . . ?
C013 C00L C00O C00Z -6.9(3) . . . . ?
C015 N00D C00J C00Q -177.16(18) . . . . ?
C015 N00D C00J C010 1.4(3) . . . . ?
C015 C00W C016 O009 179.20(18) . . . . ?
C015 C00W C016 O00H -1.7(3) . . . . ?
C015 C00W C019 C010 1.5(3) . . . . ?
C016 O009 C01G C01F 87.3(3) . . . . ?
C016 C00W C015 N00D 178.30(19) . . . . ?
C016 C00W C019 C010 -177.7(2) . . . . ?
O018 C01C O6 C3AA -81.0(8) . . . . ?
O018 C01C O6 C8 -46.7(5) . . . . ?
O018 O6 C3AA C8 -0.2(7) . . . . ?
O018 O6 C3AA C4AA 176(3) . . . . ?
O018 O6 C3AA C5 2.1(8) . . . . ?
O018 O6 C8 C3AA 179.7(8) . . . . ?
O018 O6 C8 C4AA 179.2(6) . . . . ?
O018 C3AA C8 O6 -0.1(4) . . . . ?
O018 C3AA C8 C4AA 178.9(9) . . . . ?
O018 C3AA C8 C5 173(2) . . . . ?
O018 C3AA C4AA C8 -4(3) . . . . ?
O018 C3AA C4AA C5 -3(4) . . . . ?
O018 C3AA C5 C8 -6(2) . . . . ?
O018 C3AA C5 C4AA 179.4(8) . . . . ?
O018 C8 C4AA C3AA 1.2(9) . . . . ?
O018 C8 C4AA C5 -174.4(19) . . . . ?
O018 C8 C5 C3AA 165(5) . . . . ?
O018 C8 C5 C4AA 168(4) . . . . ?
C019 C00W C015 N00D -0.9(3) . . . . ?
C019 C00W C016 O009 -1.6(3) . . . . ?
C019 C00W C016 O00H 177.5(2) . . . . ?
C01C C00S C00X N00B 178.8(2) . . . . ?
C01C C00S C01E C00T -179.2(2) . . . . ?
C01C O018 O6 C3AA 115.6(4) . . . . ?
C01C O018 O6 C8 115.5(4) . . . . ?
C01C O018 C3AA O6 -59.5(5) . . . . ?
C01C O018 C3AA C8 120.3(6) . . . . ?
C01C O018 C3AA C4AA 125(4) . . . . ?
C01C O018 C3AA C5 122.5(6) . . . . ?
C01C O018 C8 O6 -72.9(6) . . . . ?
C01C O018 C8 C3AA -73.1(7) . . . . ?
C01C O018 C8 C4AA -73.8(7) . . . . ?
C01C O018 C8 C5 119(4) . . . . ?
C01C O6 C3AA O018 73.7(7) . . . . ?
C01C O6 C3AA C8 73.5(8) . . . . ?
C01C O6 C3AA C4AA -110(3) . . . . ?
C01C O6 C3AA C5 75.7(9) . . . . ?
C01C O6 C8 O018 63.1(6) . . . . ?
C01C O6 C8 C3AA -117.2(7) . . . . ?
C01C O6 C8 C4AA -117.7(5) . . . . ?
C01E C00S C00X N00B 0.4(3) . . . . ?
C01E C00S C01C O00E -1.8(4) . . . . ?
C01E C00S C01C O018 162.3(4) . . . . ?
C01E C00S C01C O6 -161.1(5) . . . . ?
C01G O009 C016 O00H -3.5(3) . . . . ?
C01G O009 C016 C00W 175.59(18) . . . . ?
O6 O018 C01C O00E -102.6(5) . . . . ?
O6 O018 C01C C00S 93.1(4) . . . . ?
O6 O018 C3AA C8 179.8(7) . . . . ?
O6 O018 C3AA C4AA -175(4) . . . . ?
O6 O018 C3AA C5 -178.0(7) . . . . ?
O6 O018 C8 C3AA -0.2(7) . . . . ?
O6 O018 C8 C4AA -0.8(7) . . . . ?
O6 O018 C8 C5 -168(4) . . . . ?
O6 C3AA C8 O018 0.1(4) . . . . ?
O6 C3AA C8 C4AA 179.0(10) . . . . ?
O6 C3AA C8 C5 173(2) . . . . ?
O6 C3AA C4AA C8 -177(4) . . . . ?
O6 C3AA C4AA C5 -175(3) . . . . ?
O6 C3AA C5 C8 -7(2) . . . . ?
O6 C3AA C5 C4AA 178.4(10) . . . . ?
O6 C8 C4AA C3AA 0.8(8) . . . . ?
O6 C8 C4AA C5 -174.8(17) . . . . ?
C3AA O018 C01C O00E -48.0(6) . . . . ?
C3AA O018 C01C C00S 147.7(3) . . . . ?
C3AA O018 C01C O6 54.6(5) . . . . ?
C3AA O018 O6 C01C -115.6(4) . . . . ?
C3AA O018 O6 C8 -0.2(5) . . . . ?
C3AA O018 C8 O6 0.2(7) . . . . ?
C3AA O018 C8 C4AA -0.6(5) . . . . ?
C3AA O018 C8 C5 -168(4) . . . . ?
C3AA O6 C8 O018 -179.7(8) . . . . ?
C3AA O6 C8 C4AA -0.5(5) . . . . ?
C3AA C8 C4AA C5 -176(2) . . . . ?
C3AA C8 C5 C4AA 2.9(13) . . . . ?
C3AA C4AA C5 C8 -3.4(15) . . . . ?
C8 O018 C01C O00E -9.8(8) . . . . ?
C8 O018 C01C C00S -174.0(5) . . . . ?
C8 O018 C01C O6 92.9(7) . . . . ?
C8 O018 O6 C01C -115.5(4) . . . . ?
C8 O018 O6 C3AA 0.2(5) . . . . ?
C8 O018 C3AA O6 -179.8(7) . . . . ?
C8 O018 C3AA C4AA 5(4) . . . . ?
C8 O018 C3AA C5 2.2(8) . . . . ?
C8 O6 C3AA O018 0.2(7) . . . . ?
C8 O6 C3AA C4AA 177(3) . . . . ?
C8 O6 C3AA C5 2.3(8) . . . . ?
C8 C3AA C4AA C5 1.8(8) . . . . ?
C8 C3AA C5 C4AA -175(2) . . . . ?
C8 C4AA C5 C3AA 3.4(15) . . . . ?
C4AA C3AA C8 O018 -178.9(9) . . . . ?
C4AA C3AA C8 O6 -179.0(10) . . . . ?
C4AA C3AA C8 C5 -6(2) . . . . ?
C4AA C3AA C5 C8 175(2) . . . . ?
C4AA C8 C5 C3AA -2.9(13) . . . . ?
C5 C3AA C8 O018 -173(2) . . . . ?
C5 C3AA C8 O6 -173(2) . . . . ?
C5 C3AA C8 C4AA 6(2) . . . . ?
C5 C3AA C4AA C8 -1.8(8) . . . . ?
C5 C8 C4AA C3AA 176(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_emt-76
_database_code_depnum_ccdc_archive 'CCDC 1541991'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
_audit_creation_date             2017-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H29 N5 Na O6 Ru, 2(C H4 O), C2 H3 N'
_chemical_formula_sum            'C39 H40 N6 Na O8 Ru'
_chemical_formula_weight         844.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5931(7)
_cell_length_b                   12.6268(11)
_cell_length_c                   17.7433(15)
_cell_angle_alpha                93.898(2)
_cell_angle_beta                 96.346(2)
_cell_angle_gamma                92.495(2)
_cell_volume                     1906.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1351 before and 0.0365 after correction. The Ratio of minimum to maximum transmission is 0.9122. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28651
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_min         2.316
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9700
_reflns_number_total             10644
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10644
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.135
_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)+(0.0452P)²+1.8820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{C009, N20}
{N00A, C14}
3. Restrained distances
 O007-H007
 0.87 with sigma of 0.01
 O013-C01G = O1-C8
 1.41 with sigma of 0.02
 H00M-O00G
 2.1 with sigma of 0.02
 C01I-H007
 1.895303 with sigma of 0.02
 Na00-H007
 2.892765 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C009) = Uanis(N20)
Uanis(N00A) = Uanis(C14)
5. Others
 Sof(O1)=Sof(H1)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(1)
 Sof(O013)=Sof(H013)=Sof(C01G)=Sof(H01N)=Sof(H01O)=Sof(H01P)=FVAR(1)
 Fixed Sof: C009(0.5) N00A(0.5) H00A(0.5) H00F(0.5) H00B(0.5) H00J(0.5)
 C14(0.5) N20(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C00F(H00A), C00F(H00F), C00J(H00B), C00J(H00J), C00N(H00N), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W), C00Z(H00Z), C011(H011),
 C012(H012), C015(H015), C016(H016), C017(H017), C018(H018), C01A(H01A),
 C01B(H01B), C01C(H01C), C01F(H01F)
6.b Idealised Me refined as rotating group:
 C01E(H01Q,H01R,H01S), C01G(H01N,H01O,H01P), C01H(H01D,H01E,H01G), C01I(H01H,
 H01I,H01J), C01J(H01K,H01L,H01M), C8(H8A,H8B,H8C)
6.c Idealised tetrahedral OH refined as rotating group:
 O00M(H00M), O013(H013), O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.49135(2) 0.80377(2) 0.70251(2) 0.01382(5) Uani 1 1 d . . . . .
Na00 Na 0.93593(11) 0.40926(7) 0.91612(5) 0.02632(19) Uani 1 1 d D . . . .
N003 N 0.5367(2) 0.64599(13) 0.66934(10) 0.0187(3) Uani 1 1 d . . . . .
N004 N 0.2949(2) 0.72153(13) 0.72840(10) 0.0167(3) Uani 1 1 d . . . . .
N005 N 0.6866(2) 0.87301(13) 0.66680(10) 0.0169(3) Uani 1 1 d . . . . .
N006 N 0.4163(2) 0.82069(13) 0.58812(10) 0.0196(3) Uani 1 1 d . . . . .
O007 O 0.9579(2) 0.32832(16) 0.79879(10) 0.0342(4) Uani 1 1 d D . . . .
H007 H 1.0434(15) 0.320(3) 0.7776(12) 0.051 Uiso 1 1 d DR . . . .
O008 O 0.8564(3) 0.57356(17) 0.90911(13) 0.0486(6) Uani 1 1 d . . . . .
C009 C 0.5827(2) 0.80459(14) 0.81373(10) 0.0161(3) Uani 0.5 1 d . . P A 1
N00A N 0.4334(2) 0.95053(13) 0.74292(11) 0.0158(3) Uani 0.5 1 d . . P A 1
O00B O 0.1916(3) 1.28426(15) 0.71654(14) 0.0489(6) Uani 1 1 d . . . . .
O00C O 0.1867(2) 1.16926(18) 0.61667(12) 0.0441(5) Uani 1 1 d . . . . .
O00D O 0.8357(3) 0.64209(19) 1.02640(12) 0.0468(5) Uani 1 1 d . . . . .
C00E C 0.4163(2) 0.57350(16) 0.67261(12) 0.0194(4) Uani 1 1 d . . . . .
C00F C 0.6613(2) 0.72409(16) 0.84700(12) 0.0196(4) Uani 1 1 d . . . . .
H00A H 0.6746 0.6609 0.8167 0.023 Uiso 0.5 1 calc R . P A 1
H00F H 0.6746 0.6609 0.8167 0.023 Uiso 0.5 1 calc R . P A -1
O00G O 0.7295(3) 0.31097(18) 0.95939(14) 0.0501(5) Uani 1 1 d D . . . .
C00H C 0.7218(2) 0.73138(18) 0.92286(13) 0.0219(4) Uani 1 1 d . . . . .
C00I C 0.2816(2) 0.61532(16) 0.70746(12) 0.0185(4) Uani 1 1 d . . . . .
C00J C 0.3528(2) 1.02357(16) 0.70225(12) 0.0188(4) Uani 1 1 d . . . . .
H00B H 0.3185 1.0054 0.6500 0.023 Uiso 0.5 1 calc R . P A 1
H00J H 0.3185 1.0054 0.6500 0.023 Uiso 0.5 1 calc R . P A -1
C00K C 0.5661(2) 0.89651(16) 0.85898(12) 0.0187(4) Uani 1 1 d . . . . .
C00L C 0.4839(2) 0.97895(15) 0.81885(12) 0.0184(4) Uani 1 1 d . . . . .
O00M O 0.4468(3) 0.3797(2) 0.91744(14) 0.0575(6) Uani 1 1 d . . . . .
H00M H 0.5265 0.3923 0.9493 0.086 Uiso 1 1 calc DGR . . . .
C00N C 0.1533(3) 0.55209(17) 0.72143(13) 0.0234(4) Uani 1 1 d . . . . .
H00N H 0.1452 0.4787 0.7050 0.028 Uiso 1 1 calc R . . . .
C00O C 0.5315(3) 0.85241(16) 0.54660(12) 0.0204(4) Uani 1 1 d . . . . .
C00P C 0.6249(3) 0.90627(19) 0.93567(13) 0.0253(4) Uani 1 1 d . . . . .
H00P H 0.615(3) 0.973(2) 0.9655(17) 0.030 Uiso 1 1 d R . . . .
C00Q C 0.1821(3) 0.76348(17) 0.76644(13) 0.0229(4) Uani 1 1 d . . . . .
H00Q H 0.1916 0.8370 0.7826 0.027 Uiso 1 1 calc R . . . .
C00R C 0.7011(3) 0.8233(2) 0.96786(13) 0.0263(5) Uani 1 1 d . . . . .
H00R H 0.7391 0.8289 1.0204 0.032 Uiso 1 1 calc R . . . .
C00S C 0.2705(3) 0.80137(19) 0.55211(14) 0.0271(5) Uani 1 1 d . . . . .
H00S H 0.1897 0.7783 0.5806 0.033 Uiso 1 1 calc R . . . .
C00T C 0.3187(3) 1.12288(16) 0.73359(13) 0.0222(4) Uani 1 1 d . . . . .
C00U C 0.6833(3) 0.88188(16) 0.59057(12) 0.0209(4) Uani 1 1 d . . . . .
C00V C 0.4243(3) 0.46761(18) 0.64713(15) 0.0295(5) Uani 1 1 d . . . . .
H00V H 0.3387 0.4183 0.6497 0.035 Uiso 1 1 calc R . . . .
C00W C 0.5023(3) 0.86321(18) 0.46868(13) 0.0255(4) Uani 1 1 d . . . . .
H00W H 0.5850 0.8832 0.4403 0.031 Uiso 1 1 calc R . . . .
C00X C 0.3713(3) 1.15019(17) 0.80951(15) 0.0280(5) Uani 1 1 d . . . . .
H00X H 0.346(4) 1.216(2) 0.8307(17) 0.034 Uiso 1 1 d R . . . .
C00Y C 0.8125(3) 0.6418(2) 0.95534(15) 0.0291(5) Uani 1 1 d . . . . .
C00Z C 0.2331(3) 0.8137(2) 0.47562(15) 0.0325(5) Uani 1 1 d . . . . .
H00Z H 0.1283 0.8013 0.4523 0.039 Uiso 1 1 calc R . . . .
C010 C 0.4544(3) 1.07888(18) 0.85189(14) 0.0264(5) Uani 1 1 d . . . . .
H010 H 0.491(3) 1.095(2) 0.9024(17) 0.032 Uiso 1 1 d R . . . .
C011 C 0.0371(3) 0.59676(18) 0.75944(14) 0.0260(5) Uani 1 1 d . . . . .
H011 H -0.0518 0.5548 0.7693 0.031 Uiso 1 1 calc R . . . .
C012 C 0.6666(3) 0.61226(18) 0.64160(15) 0.0284(5) Uani 1 1 d . . . . .
H012 H 0.7512 0.6625 0.6393 0.034 Uiso 1 1 calc R . . . .
O013 O 0.0313(4) 1.3696(2) 0.58042(15) 0.0405(9) Uani 0.757(7) 1 d D . P B 2
H013 H 0.0712 1.3234 0.6074 0.061 Uiso 0.757(7) 1 calc GR . P B 2
N014 N 1.0661(4) -0.0563(2) 0.88948(19) 0.0603(8) Uani 1 1 d . . . . .
C015 C 0.8132(3) 0.9221(2) 0.55943(14) 0.0290(5) Uani 1 1 d . . . . .
H015 H 0.8111 0.9234 0.5059 0.035 Uiso 1 1 calc R . . . .
C016 C 0.8159(3) 0.91049(17) 0.71206(13) 0.0221(4) Uani 1 1 d . . . . .
H016 H 0.8185 0.9056 0.7654 0.027 Uiso 1 1 calc R . . . .
C017 C 0.5584(3) 0.43507(19) 0.61806(18) 0.0374(6) Uani 1 1 d . . . . .
H017 H 0.5651 0.3633 0.5995 0.045 Uiso 1 1 calc R . . . .
C018 C 0.9450(3) 0.9599(2) 0.60654(15) 0.0325(5) Uani 1 1 d . . . . .
H018 H 1.0340 0.9884 0.5860 0.039 Uiso 1 1 calc R . . . .
C019 C 0.2246(3) 1.19752(19) 0.68449(17) 0.0333(6) Uani 1 1 d . . . . .
C01A C 0.0532(3) 0.70373(18) 0.78282(14) 0.0264(5) Uani 1 1 d . . . . .
H01A H -0.0238 0.7359 0.8100 0.032 Uiso 1 1 calc R . . . .
C01B C 0.9454(3) 0.95576(19) 0.68426(15) 0.0286(5) Uani 1 1 d . . . . .
H01B H 1.0333 0.9836 0.7181 0.034 Uiso 1 1 calc R . . . .
C01C C 0.3517(3) 0.84451(19) 0.43343(14) 0.0304(5) Uani 1 1 d . . . . .
H01C H 0.3292 0.8527 0.3806 0.037 Uiso 1 1 calc R . . . .
C01D C 1.0039(3) 0.0197(2) 0.89738(15) 0.0350(6) Uani 1 1 d . . . . .
C01E C 0.9227(4) 0.1152(2) 0.9094(2) 0.0500(8) Uani 1 1 d . . . . .
H01Q H 0.8187 0.1078 0.8801 0.075 Uiso 1 1 calc GR . . . .
H01R H 0.9826 0.1754 0.8928 0.075 Uiso 1 1 calc GR . . . .
H01S H 0.9113 0.1276 0.9636 0.075 Uiso 1 1 calc GR . . . .
C01F C 0.6828(3) 0.5077(2) 0.61617(17) 0.0369(6) Uani 1 1 d . . . . .
H01F H 0.7772 0.4863 0.5978 0.044 Uiso 1 1 calc R . . . .
C01G C 0.0936(10) 1.3656(6) 0.5109(4) 0.0432(16) Uani 0.757(7) 1 d D . P B 2
H01N H 0.0228 1.3985 0.4732 0.065 Uiso 0.757(7) 1 calc GR . P B 2
H01O H 0.1056 1.2913 0.4935 0.065 Uiso 0.757(7) 1 calc GR . P B 2
H01P H 0.1962 1.4042 0.5171 0.065 Uiso 0.757(7) 1 calc GR . P B 2
C01H C 0.7390(5) 0.2878(4) 1.0370(2) 0.0652(10) Uani 1 1 d . . . . .
H01D H 0.8115 0.2310 1.0459 0.098 Uiso 1 1 calc GR . . . .
H01E H 0.6349 0.2648 1.0492 0.098 Uiso 1 1 calc GR . . . .
H01G H 0.7772 0.3517 1.0694 0.098 Uiso 1 1 calc GR . . . .
C01I C 0.8308(4) 0.2840(3) 0.7477(2) 0.0603(10) Uani 1 1 d D . . . .
H01H H 0.8326 0.3149 0.6986 0.091 Uiso 1 1 calc GR . . . .
H01I H 0.7322 0.2994 0.7682 0.091 Uiso 1 1 calc GR . . . .
H01J H 0.8391 0.2069 0.7408 0.091 Uiso 1 1 calc GR . . . .
C01J C 0.4443(5) 0.4544(4) 0.8631(3) 0.0886(18) Uani 1 1 d . . . . .
H01K H 0.3847 0.4240 0.8156 0.133 Uiso 1 1 calc GR . . . .
H01L H 0.5519 0.4735 0.8537 0.133 Uiso 1 1 calc GR . . . .
H01M H 0.3945 0.5180 0.8815 0.133 Uiso 1 1 calc GR . . . .
O1 O 0.1198(14) 1.2991(9) 0.4970(6) 0.047(3) Uani 0.243(7) 1 d D . P B 1
H1 H 0.1837 1.2790 0.5318 0.071 Uiso 0.243(7) 1 calc GR . P B 1
C14 C 0.4334(2) 0.95053(13) 0.74292(11) 0.0158(3) Uani 0.5 1 d . . P A -1
N20 N 0.5827(2) 0.80459(14) 0.81373(10) 0.0161(3) Uani 0.5 1 d . . P A -1
C8 C 0.060(4) 1.3957(19) 0.5216(19) 0.056(7) Uani 0.243(7) 1 d D . P B 1
H8A H -0.0375 1.4072 0.4895 0.084 Uiso 0.243(7) 1 calc GR . P B 1
H8B H 0.1368 1.4541 0.5179 0.084 Uiso 0.243(7) 1 calc GR . P B 1
H8C H 0.0382 1.3930 0.5746 0.084 Uiso 0.243(7) 1 calc GR . P B 1


_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
Ru01 N003 2.1038(17) . ?
Ru01 N004 2.0551(17) . ?
Ru01 N005 2.0403(17) . ?
Ru01 N006 2.0888(18) . ?
Ru01 C009 2.0407(18) . ?
Ru01 N00A 2.0432(17) . ?
Ru01 C14 2.0432(17) . ?
Ru01 N20 2.0407(18) . ?
Na00 Na00 3.6678(19) 2_767 ?
Na00 O007 2.286(2) . ?
Na00 O008 2.220(2) . ?
Na00 O00D 2.252(2) 2_767 ?
Na00 O00G 2.349(2) . ?
Na00 C00Y 3.086(3) 2_767 ?
N003 C00E 1.360(3) . ?
N003 C012 1.343(3) . ?
N004 C00I 1.363(3) . ?
N004 C00Q 1.348(3) . ?
N005 C00U 1.362(3) . ?
N005 C016 1.345(3) . ?
N006 C00O 1.361(3) . ?
N006 C00S 1.346(3) . ?
O007 H007 0.867(9) . ?
O007 C01I 1.410(4) . ?
O008 C00Y 1.248(3) . ?
C009 C00F 1.375(3) . ?
C009 C00K 1.387(3) . ?
N00A C00J 1.374(3) . ?
N00A C00L 1.387(3) . ?
O00B C019 1.258(3) . ?
O00C C019 1.235(4) . ?
O00D Na00 2.252(2) 2_767 ?
O00D C00Y 1.254(3) . ?
C00E C00I 1.472(3) . ?
C00E C00V 1.389(3) . ?
C00F H00A 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00H 1.384(3) . ?
C00F N20 1.375(3) . ?
O00G C01H 1.421(4) . ?
C00H C00R 1.392(3) . ?
C00H C00Y 1.512(3) . ?
C00I C00N 1.388(3) . ?
C00J H00B 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00T 1.393(3) . ?
C00J C14 1.374(3) . ?
C00K C00L 1.464(3) . ?
C00K C00P 1.394(3) . ?
C00K N20 1.387(3) . ?
C00L C010 1.400(3) . ?
C00L C14 1.387(3) . ?
O00M H00M 0.8400 . ?
O00M C01J 1.393(4) . ?
C00N H00N 0.9500 . ?
C00N C011 1.384(3) . ?
C00O C00U 1.463(3) . ?
C00O C00W 1.395(3) . ?
C00P H00P 0.98(3) . ?
C00P C00R 1.383(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C01A 1.382(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.380(3) . ?
C00T C00X 1.388(4) . ?
C00T C019 1.524(3) . ?
C00U C015 1.390(3) . ?
C00V H00V 0.9500 . ?
C00V C017 1.380(4) . ?
C00W H00W 0.9500 . ?
C00W C01C 1.377(4) . ?
C00X H00X 0.94(3) . ?
C00X C010 1.384(3) . ?
C00Y Na00 3.086(3) 2_767 ?
C00Z H00Z 0.9500 . ?
C00Z C01C 1.388(4) . ?
C010 H010 0.92(3) . ?
C011 H011 0.9500 . ?
C011 C01A 1.382(3) . ?
C012 H012 0.9500 . ?
C012 C01F 1.384(3) . ?
O013 H013 0.8400 . ?
O013 C01G 1.398(8) . ?
N014 C01D 1.126(4) . ?
C015 H015 0.9500 . ?
C015 C018 1.378(4) . ?
C016 H016 0.9500 . ?
C016 C01B 1.383(3) . ?
C017 H017 0.9500 . ?
C017 C01F 1.383(4) . ?
C018 H018 0.9500 . ?
C018 C01B 1.383(4) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D C01E 1.434(4) . ?
C01E H01Q 0.9800 . ?
C01E H01R 0.9800 . ?
C01E H01S 0.9800 . ?
C01F H01F 0.9500 . ?
C01G H01N 0.9800 . ?
C01G H01O 0.9800 . ?
C01G H01P 0.9800 . ?
C01H H01D 0.9800 . ?
C01H H01E 0.9800 . ?
C01H H01G 0.9800 . ?
C01I H01H 0.9800 . ?
C01I H01I 0.9800 . ?
C01I H01J 0.9800 . ?
C01J H01K 0.9800 . ?
C01J H01L 0.9800 . ?
C01J H01M 0.9800 . ?
O1 H1 0.8400 . ?
O1 C8 1.406(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 Ru01 N003 77.95(7) . . ?
N004 Ru01 N006 97.68(7) . . ?
N005 Ru01 N003 96.68(7) . . ?
N005 Ru01 N004 173.57(7) . . ?
N005 Ru01 N006 78.36(7) . . ?
N005 Ru01 C009 95.28(7) . . ?
N005 Ru01 N00A 88.85(7) . . ?
N005 Ru01 C14 88.85(7) . . ?
N005 Ru01 N20 95.28(7) . . ?
N006 Ru01 N003 86.91(7) . . ?
C009 Ru01 N003 97.69(7) . . ?
C009 Ru01 N004 88.98(7) . . ?
C009 Ru01 N006 172.59(7) . . ?
C009 Ru01 N00A 79.25(7) . . ?
C009 Ru01 C14 79.25(7) . . ?
N00A Ru01 N003 173.93(7) . . ?
N00A Ru01 N004 96.68(7) . . ?
N00A Ru01 N006 96.68(7) . . ?
C14 Ru01 N003 173.93(7) . . ?
C14 Ru01 N004 96.68(7) . . ?
C14 Ru01 N006 96.68(7) . . ?
C14 Ru01 N00A 0.0 . . ?
N20 Ru01 N003 97.69(7) . . ?
N20 Ru01 N004 88.98(7) . . ?
N20 Ru01 N006 172.59(7) . . ?
N20 Ru01 C009 0.0 . . ?
N20 Ru01 N00A 79.25(7) . . ?
N20 Ru01 C14 79.25(7) . . ?
O007 Na00 Na00 154.64(7) . 2_767 ?
O007 Na00 O00G 103.79(9) . . ?
O007 Na00 C00Y 115.73(8) . 2_767 ?
O008 Na00 Na00 65.01(7) . 2_767 ?
O008 Na00 O007 112.08(9) . . ?
O008 Na00 O00D 127.69(10) . 2_767 ?
O008 Na00 O00G 105.79(9) . . ?
O008 Na00 C00Y 120.14(9) . 2_767 ?
O00D Na00 Na00 70.56(7) 2_767 2_767 ?
O00D Na00 O007 96.56(8) 2_767 . ?
O00D Na00 O00G 108.58(9) 2_767 . ?
O00D Na00 C00Y 20.47(7) 2_767 2_767 ?
O00G Na00 Na00 101.07(7) . 2_767 ?
O00G Na00 C00Y 95.76(8) . 2_767 ?
C00Y Na00 Na00 56.21(6) 2_767 2_767 ?
C00E N003 Ru01 115.10(13) . . ?
C012 N003 Ru01 126.66(15) . . ?
C012 N003 C00E 118.11(18) . . ?
C00I N004 Ru01 116.78(13) . . ?
C00Q N004 Ru01 125.23(14) . . ?
C00Q N004 C00I 117.94(18) . . ?
C00U N005 Ru01 116.38(14) . . ?
C016 N005 Ru01 125.52(14) . . ?
C016 N005 C00U 118.10(18) . . ?
C00O N006 Ru01 114.51(15) . . ?
C00S N006 Ru01 127.38(15) . . ?
C00S N006 C00O 118.09(19) . . ?
Na00 O007 H007 127.0(13) . . ?
C01I O007 Na00 124.7(2) . . ?
C01I O007 H007 108.4(13) . . ?
C00Y O008 Na00 134.77(17) . . ?
C00F C009 Ru01 126.17(15) . . ?
C00F C009 C00K 117.61(18) . . ?
C00K C009 Ru01 116.20(13) . . ?
C00J N00A Ru01 126.61(15) . . ?
C00J N00A C00L 117.43(17) . . ?
C00L N00A Ru01 115.95(13) . . ?
C00Y O00D Na00 120.63(18) . 2_767 ?
N003 C00E C00I 114.87(17) . . ?
N003 C00E C00V 121.7(2) . . ?
C00V C00E C00I 123.4(2) . . ?
C009 C00F H00A 118.7 . . ?
C009 C00F H00F 118.7 . . ?
C009 C00F C00H 122.69(19) . . ?
H00A C00F H00F 0.0 . . ?
C00H C00F H00A 118.7 . . ?
C00H C00F H00F 118.7 . . ?
N20 C00F C009 0.0 . . ?
N20 C00F H00A 118.7 . . ?
N20 C00F H00F 118.7 . . ?
N20 C00F C00H 122.69(19) . . ?
C01H O00G Na00 119.6(2) . . ?
C00F C00H C00R 119.0(2) . . ?
C00F C00H C00Y 120.1(2) . . ?
C00R C00H C00Y 120.9(2) . . ?
N004 C00I C00E 114.77(17) . . ?
N004 C00I C00N 121.78(19) . . ?
C00N C00I C00E 123.40(19) . . ?
N00A C00J H00B 118.3 . . ?
N00A C00J H00J 118.3 . . ?
N00A C00J C00T 123.4(2) . . ?
H00B C00J H00J 0.0 . . ?
C00T C00J H00B 118.3 . . ?
C00T C00J H00J 118.3 . . ?
C14 C00J N00A 0.0 . . ?
C14 C00J H00B 118.3 . . ?
C14 C00J H00J 118.3 . . ?
C14 C00J C00T 123.4(2) . . ?
C009 C00K C00L 114.13(18) . . ?
C009 C00K C00P 121.18(19) . . ?
C00P C00K C00L 124.69(19) . . ?
N20 C00K C009 0.0 . . ?
N20 C00K C00L 114.13(18) . . ?
N20 C00K C00P 121.18(19) . . ?
N00A C00L C00K 114.42(17) . . ?
N00A C00L C010 120.73(19) . . ?
C010 C00L C00K 124.8(2) . . ?
C14 C00L N00A 0.0 . . ?
C14 C00L C00K 114.42(17) . . ?
C14 C00L C010 120.73(19) . . ?
C01J O00M H00M 109.5 . . ?
C00I C00N H00N 120.2 . . ?
C011 C00N C00I 119.5(2) . . ?
C011 C00N H00N 120.2 . . ?
N006 C00O C00U 115.14(18) . . ?
N006 C00O C00W 121.7(2) . . ?
C00W C00O C00U 123.0(2) . . ?
C00K C00P H00P 119.1(17) . . ?
C00R C00P C00K 119.9(2) . . ?
C00R C00P H00P 121.0(17) . . ?
N004 C00Q H00Q 118.7 . . ?
N004 C00Q C01A 122.5(2) . . ?
C01A C00Q H00Q 118.7 . . ?
C00H C00R H00R 120.2 . . ?
C00P C00R C00H 119.6(2) . . ?
C00P C00R H00R 120.2 . . ?
N006 C00S H00S 118.5 . . ?
N006 C00S C00Z 122.9(2) . . ?
C00Z C00S H00S 118.5 . . ?
C00J C00T C019 119.7(2) . . ?
C00X C00T C00J 118.3(2) . . ?
C00X C00T C019 122.0(2) . . ?
N005 C00U C00O 114.61(18) . . ?
N005 C00U C015 121.3(2) . . ?
C015 C00U C00O 124.0(2) . . ?
C00E C00V H00V 120.5 . . ?
C017 C00V C00E 119.1(2) . . ?
C017 C00V H00V 120.5 . . ?
C00O C00W H00W 120.5 . . ?
C01C C00W C00O 119.0(2) . . ?
C01C C00W H00W 120.5 . . ?
C00T C00X H00X 118.1(19) . . ?
C010 C00X C00T 119.7(2) . . ?
C010 C00X H00X 122.2(19) . . ?
O008 C00Y Na00 93.14(16) . 2_767 ?
O008 C00Y O00D 125.8(2) . . ?
O008 C00Y C00H 117.1(2) . . ?
O00D C00Y Na00 38.90(12) . 2_767 ?
O00D C00Y C00H 117.1(2) . . ?
C00H C00Y Na00 142.95(18) . 2_767 ?
C00S C00Z H00Z 120.7 . . ?
C00S C00Z C01C 118.6(2) . . ?
C01C C00Z H00Z 120.7 . . ?
C00L C010 H010 118.3(19) . . ?
C00X C010 C00L 120.4(2) . . ?
C00X C010 H010 121.3(19) . . ?
C00N C011 H011 120.7 . . ?
C01A C011 C00N 118.6(2) . . ?
C01A C011 H011 120.7 . . ?
N003 C012 H012 118.5 . . ?
N003 C012 C01F 123.0(2) . . ?
C01F C012 H012 118.5 . . ?
C01G O013 H013 109.5 . . ?
C00U C015 H015 120.1 . . ?
C018 C015 C00U 119.8(2) . . ?
C018 C015 H015 120.1 . . ?
N005 C016 H016 118.6 . . ?
N005 C016 C01B 122.8(2) . . ?
C01B C016 H016 118.6 . . ?
C00V C017 H017 120.2 . . ?
C00V C017 C01F 119.6(2) . . ?
C01F C017 H017 120.2 . . ?
C015 C018 H018 120.6 . . ?
C015 C018 C01B 118.8(2) . . ?
C01B C018 H018 120.6 . . ?
O00B C019 C00T 116.9(3) . . ?
O00C C019 O00B 124.7(2) . . ?
O00C C019 C00T 118.3(2) . . ?
C00Q C01A C011 119.5(2) . . ?
C00Q C01A H01A 120.2 . . ?
C011 C01A H01A 120.2 . . ?
C016 C01B C018 119.0(2) . . ?
C016 C01B H01B 120.5 . . ?
C018 C01B H01B 120.5 . . ?
C00W C01C C00Z 119.6(2) . . ?
C00W C01C H01C 120.2 . . ?
C00Z C01C H01C 120.2 . . ?
N014 C01D C01E 178.2(4) . . ?
C01D C01E H01Q 109.5 . . ?
C01D C01E H01R 109.5 . . ?
C01D C01E H01S 109.5 . . ?
H01Q C01E H01R 109.5 . . ?
H01Q C01E H01S 109.5 . . ?
H01R C01E H01S 109.5 . . ?
C012 C01F H01F 120.8 . . ?
C017 C01F C012 118.4(2) . . ?
C017 C01F H01F 120.8 . . ?
O013 C01G H01N 109.5 . . ?
O013 C01G H01O 109.5 . . ?
O013 C01G H01P 109.5 . . ?
H01N C01G H01O 109.5 . . ?
H01N C01G H01P 109.5 . . ?
H01O C01G H01P 109.5 . . ?
O00G C01H H01D 109.5 . . ?
O00G C01H H01E 109.5 . . ?
O00G C01H H01G 109.5 . . ?
H01D C01H H01E 109.5 . . ?
H01D C01H H01G 109.5 . . ?
H01E C01H H01G 109.5 . . ?
O007 C01I H01H 109.5 . . ?
O007 C01I H01I 109.5 . . ?
O007 C01I H01J 109.5 . . ?
H01H C01I H01I 109.5 . . ?
H01H C01I H01J 109.5 . . ?
H01I C01I H01J 109.5 . . ?
O00M C01J H01K 109.5 . . ?
O00M C01J H01L 109.5 . . ?
O00M C01J H01M 109.5 . . ?
H01K C01J H01L 109.5 . . ?
H01K C01J H01M 109.5 . . ?
H01L C01J H01M 109.5 . . ?
C8 O1 H1 109.5 . . ?
C00J C14 Ru01 126.61(15) . . ?
C00J C14 C00L 117.43(17) . . ?
C00L C14 Ru01 115.95(13) . . ?
C00F N20 Ru01 126.17(15) . . ?
C00F N20 C00K 117.61(18) . . ?
C00K N20 Ru01 116.20(13) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N003 C00E C00I -7.0(2) . . . . ?
Ru01 N003 C00E C00V 175.10(18) . . . . ?
Ru01 N003 C012 C01F -175.4(2) . . . . ?
Ru01 N004 C00I C00E 3.2(2) . . . . ?
Ru01 N004 C00I C00N -179.42(16) . . . . ?
Ru01 N004 C00Q C01A -179.35(17) . . . . ?
Ru01 N005 C00U C00O 7.4(2) . . . . ?
Ru01 N005 C00U C015 -176.22(17) . . . . ?
Ru01 N005 C016 C01B 179.36(17) . . . . ?
Ru01 N006 C00O C00U -7.3(2) . . . . ?
Ru01 N006 C00O C00W 177.30(16) . . . . ?
Ru01 N006 C00S C00Z -179.05(18) . . . . ?
Ru01 C009 C00F C00H 179.05(15) . . . . ?
Ru01 C009 C00F N20 0(100) . . . . ?
Ru01 C009 C00K C00L 0.2(2) . . . . ?
Ru01 C009 C00K C00P -179.54(17) . . . . ?
Ru01 C009 C00K N20 0(100) . . . . ?
Ru01 N00A C00J C00T -179.35(15) . . . . ?
Ru01 N00A C00J C14 0(100) . . . . ?
Ru01 N00A C00L C00K -2.4(2) . . . . ?
Ru01 N00A C00L C010 178.25(17) . . . . ?
Ru01 N00A C00L C14 0(100) . . . . ?
Na00 O008 C00Y Na00 40.3(3) . . . 2_767 ?
Na00 O008 C00Y O00D 17.4(5) . . . . ?
Na00 O008 C00Y C00H -161.83(19) . . . . ?
Na00 O00D C00Y O008 38.2(4) 2_767 . . . ?
Na00 O00D C00Y C00H -142.56(17) 2_767 . . . ?
N003 C00E C00I N004 2.6(3) . . . . ?
N003 C00E C00I C00N -174.7(2) . . . . ?
N003 C00E C00V C017 0.3(4) . . . . ?
N003 C012 C01F C017 1.3(4) . . . . ?
N004 C00I C00N C011 -1.8(3) . . . . ?
N004 C00Q C01A C011 -0.3(4) . . . . ?
N005 C00U C015 C018 -4.0(4) . . . . ?
N005 C016 C01B C018 -2.2(4) . . . . ?
N006 C00O C00U N005 0.1(3) . . . . ?
N006 C00O C00U C015 -176.2(2) . . . . ?
N006 C00O C00W C01C 2.1(3) . . . . ?
N006 C00S C00Z C01C 1.8(4) . . . . ?
C009 C00F C00H C00R 0.8(3) . . . . ?
C009 C00F C00H C00Y -177.65(19) . . . . ?
C009 C00F N20 Ru01 0(85) . . . . ?
C009 C00F N20 C00K 0(100) . . . . ?
C009 C00K C00L N00A 1.4(3) . . . . ?
C009 C00K C00L C010 -179.2(2) . . . . ?
C009 C00K C00L C14 1.4(3) . . . . ?
C009 C00K C00P C00R -0.1(3) . . . . ?
C009 C00K N20 Ru01 0(100) . . . . ?
C009 C00K N20 C00F 0(100) . . . . ?
N00A C00J C00T C00X 1.2(3) . . . . ?
N00A C00J C00T C019 -178.31(19) . . . . ?
N00A C00J C14 Ru01 0(83) . . . . ?
N00A C00J C14 C00L 0(100) . . . . ?
N00A C00L C010 C00X 1.3(3) . . . . ?
N00A C00L C14 Ru01 0(100) . . . . ?
N00A C00L C14 C00J 0(100) . . . . ?
C00E N003 C012 C01F 0.2(4) . . . . ?
C00E C00I C00N C011 175.3(2) . . . . ?
C00E C00V C017 C01F 1.2(4) . . . . ?
C00F C009 C00K C00L 178.80(17) . . . . ?
C00F C009 C00K C00P -0.9(3) . . . . ?
C00F C009 C00K N20 0(95) . . . . ?
C00F C00H C00R C00P -1.9(3) . . . . ?
C00F C00H C00Y Na00 155.34(19) . . . 2_767 ?
C00F C00H C00Y O008 14.0(3) . . . . ?
C00F C00H C00Y O00D -165.3(2) . . . . ?
C00H C00F N20 Ru01 179.05(15) . . . . ?
C00H C00F N20 C00K 0.6(3) . . . . ?
C00I N004 C00Q C01A -1.8(3) . . . . ?
C00I C00E C00V C017 -177.4(2) . . . . ?
C00I C00N C011 C01A -0.3(4) . . . . ?
C00J N00A C00L C00K 178.80(17) . . . . ?
C00J N00A C00L C010 -0.6(3) . . . . ?
C00J N00A C00L C14 0(97) . . . . ?
C00J C00T C00X C010 -0.4(3) . . . . ?
C00J C00T C019 O00B 177.1(2) . . . . ?
C00J C00T C019 O00C -3.1(3) . . . . ?
C00K C009 C00F C00H 0.6(3) . . . . ?
C00K C009 C00F N20 0(83) . . . . ?
C00K C00L C010 C00X -178.0(2) . . . . ?
C00K C00L C14 Ru01 -2.4(2) . . . . ?
C00K C00L C14 C00J 178.80(17) . . . . ?
C00K C00P C00R C00H 1.5(4) . . . . ?
C00L N00A C00J C00T -0.7(3) . . . . ?
C00L N00A C00J C14 0(81) . . . . ?
C00L C00K C00P C00R -179.8(2) . . . . ?
C00L C00K N20 Ru01 0.2(2) . . . . ?
C00L C00K N20 C00F 178.80(17) . . . . ?
C00N C011 C01A C00Q 1.3(4) . . . . ?
C00O N006 C00S C00Z -0.9(3) . . . . ?
C00O C00U C015 C018 171.9(2) . . . . ?
C00O C00W C01C C00Z -1.1(3) . . . . ?
C00P C00K C00L N00A -178.9(2) . . . . ?
C00P C00K C00L C010 0.5(4) . . . . ?
C00P C00K C00L C14 -178.9(2) . . . . ?
C00P C00K N20 Ru01 -179.54(17) . . . . ?
C00P C00K N20 C00F -0.9(3) . . . . ?
C00Q N004 C00I C00E -174.52(19) . . . . ?
C00Q N004 C00I C00N 2.8(3) . . . . ?
C00R C00H C00Y Na00 -23.1(4) . . . 2_767 ?
C00R C00H C00Y O008 -164.4(2) . . . . ?
C00R C00H C00Y O00D 16.3(3) . . . . ?
C00S N006 C00O C00U 174.32(19) . . . . ?
C00S N006 C00O C00W -1.1(3) . . . . ?
C00S C00Z C01C C00W -0.8(4) . . . . ?
C00T C00J C14 Ru01 -179.35(15) . . . . ?
C00T C00J C14 C00L -0.7(3) . . . . ?
C00T C00X C010 C00L -0.8(4) . . . . ?
C00U N005 C016 C01B -1.0(3) . . . . ?
C00U C00O C00W C01C -173.0(2) . . . . ?
C00U C015 C018 C01B 0.8(4) . . . . ?
C00V C00E C00I N004 -179.6(2) . . . . ?
C00V C00E C00I C00N 3.1(3) . . . . ?
C00V C017 C01F C012 -2.0(5) . . . . ?
C00W C00O C00U N005 175.44(19) . . . . ?
C00W C00O C00U C015 -0.8(3) . . . . ?
C00X C00T C019 O00B -2.4(3) . . . . ?
C00X C00T C019 O00C 177.4(2) . . . . ?
C00Y C00H C00R C00P 176.6(2) . . . . ?
C010 C00L C14 Ru01 178.25(16) . . . . ?
C010 C00L C14 C00J -0.6(3) . . . . ?
C012 N003 C00E C00I 176.8(2) . . . . ?
C012 N003 C00E C00V -1.0(3) . . . . ?
C015 C018 C01B C016 2.2(4) . . . . ?
C016 N005 C00U C00O -172.23(18) . . . . ?
C016 N005 C00U C015 4.1(3) . . . . ?
C019 C00T C00X C010 179.1(2) . . . . ?
C14 C00J C00T C00X 1.2(3) . . . . ?
C14 C00J C00T C019 -178.31(19) . . . . ?
C14 C00L C010 C00X 1.3(3) . . . . ?
N20 C00F C00H C00R 0.8(3) . . . . ?
N20 C00F C00H C00Y -177.65(19) . . . . ?
N20 C00K C00L N00A 1.4(3) . . . . ?
N20 C00K C00L C010 -179.2(2) . . . . ?
N20 C00K C00L C14 1.4(3) . . . . ?
N20 C00K C00P C00R -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_emt74sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1541992'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
_audit_creation_date             2017-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C37 H32 N5 O4 Ru), 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C77 H70 F12 N10 O9 P1.98 Ru2'
_chemical_formula_weight         1770.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.5215(8)
_cell_length_b                   29.5909(15)
_cell_length_c                   18.0996(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.5090(10)
_cell_angle_gamma                90
_cell_volume                     8305.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1455 before and 0.0507 after correction. The Ratio of minimum to maximum transmission is 0.9166. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3598
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            178386
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      100.02
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21223
_reflns_number_total             25404
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         25404
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.062
_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)+(0.0401P)²+6.8121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P004-F00V \\sim P004-F00W
 with sigma of 0.02
 P004-F01R \\sim P004-F01S
 with sigma of 0.02
 P004-F032 \\sim P004-F0
 with sigma of 0.02
 P004-F11 \\sim P004-F11A \\sim P004-F007
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O00N, C033, C039
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00N, C9, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P004, F01R, F032, F010, F007, F00V, F11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P004, F0, F11A, F010, F007, F00W, F01S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: F00V(0.6) F01R(0.6) F032(0.6) C033(0.6) H03A(0.6) H03B(0.6)
 C039(0.6) H03C(0.6) H03D(0.6) H03E(0.6) F11(0.6) C1(0.4) H1A(0.4) H1B(0.4)
 H1C(0.4) C9(0.4) H9A(0.4) H9B(0.4) F0(0.4) F11A(0.4) F01S(0.4) F00W(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C02T(H02S,H02T), C02U(H02A,H02D), C030(H03F,H03G), C033(H03A,H03B), C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C013(H013), C014(H014), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T),
 C01V(H01V), C01W(H01W), C01Z(H01Z), C021(H021), C022(H022), C023(H023),
 C024(H024), C026(H026), C027(H027), C028(H028), C029(H029), C02B(H02B),
 C02C(H02C), C02E(H02M), C02G(H02G), C02H(H02N), C02I(H02I), C02J(H02J),
 C02K(H02K), C02L(H02L), C02M(H02O), C02O(H02P), C02P(H02Q), C02R(H02R),
 C02V(H02V), C02W(H02W)
5.c Idealised Me refined as rotating group:
 C02Q(H02Z,H,HA), C02S(H02,HB,HC), C02Y(H02U,H02X,H02Y), C02Z(H02E,H02F,H02H),
 C034(H03H,H03I,H03J), C039(H03C,H03D,H03E), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.59675(2) 0.29692(2) 0.64048(2) 0.01320(3) Uani 1 1 d . . . . .
Ru02 Ru 0.23660(2) 0.54351(2) 0.75007(2) 0.01344(3) Uani 1 1 d . . . . .
P003 P -0.13406(4) 0.52293(2) 0.79707(3) 0.02921(11) Uani 1 1 d . . . . .
P004 P 0.97699(4) 0.28265(2) 0.58397(3) 0.0360(2) Uani 0.975(3) 1 d D U . . .
F005 F -0.07229(9) 0.48366(5) 0.83035(8) 0.0427(3) Uani 1 1 d . . . . .
F006 F -0.21419(8) 0.49808(5) 0.83207(8) 0.0428(3) Uani 1 1 d . . . . .
F007 F 0.91872(9) 0.27078(5) 0.51113(8) 0.0450(3) Uani 1 1 d D U . . .
F008 F -0.11792(11) 0.55115(5) 0.87162(8) 0.0555(4) Uani 1 1 d . . . . .
F009 F -0.14926(10) 0.49416(4) 0.72319(7) 0.0439(3) Uani 1 1 d . . . . .
F00A F -0.05274(11) 0.54723(5) 0.76364(9) 0.0557(4) Uani 1 1 d . . . . .
O00B O -0.05582(8) 0.51135(5) 0.57900(7) 0.0259(3) Uani 1 1 d . . . . .
N00C N 0.68007(9) 0.34270(5) 0.69792(7) 0.0156(3) Uani 1 1 d . . . . .
O00D O 0.91896(9) 0.17718(5) 0.80062(8) 0.0331(3) Uani 1 1 d . . . . .
F00E F -0.19521(11) 0.56144(5) 0.76331(10) 0.0591(4) Uani 1 1 d . . . . .
O00F O 0.53845(9) 0.49023(5) 0.90443(8) 0.0308(3) Uani 1 1 d . . . . .
N00G N 0.15506(9) 0.59459(5) 0.70358(7) 0.0158(3) Uani 1 1 d . . . . .
N00H N 0.31837(9) 0.58748(5) 0.80505(8) 0.0177(3) Uani 1 1 d . . . . .
N00I N 0.51400(9) 0.34575(5) 0.59957(7) 0.0162(3) Uani 1 1 d . . . . .
N00J N 0.28225(9) 0.55070(5) 0.64561(7) 0.0152(2) Uani 1 1 d . . . . .
N00K N 0.55098(9) 0.29547(5) 0.74537(8) 0.0170(3) Uani 1 1 d . . . . .
N00L N 0.63907(9) 0.30553(5) 0.53604(7) 0.0156(3) Uani 1 1 d . . . . .
O00M O 0.29892(8) 0.25470(5) 0.47167(8) 0.0282(3) Uani 1 1 d . . . . .
O00N O 0.89313(9) 0.25192(5) 0.80098(8) 0.0321(3) Uani 1 1 d . U . . .
N00O N 0.18814(9) 0.54296(5) 0.85270(7) 0.0169(3) Uani 1 1 d . . . . .
N00P N 0.67275(9) 0.24213(5) 0.67289(8) 0.0178(3) Uani 1 1 d . . . . .
N00Q N 0.16013(9) 0.49132(5) 0.70803(7) 0.0180(3) Uani 1 1 d . . . . .
O00R O -0.09153(10) 0.43774(5) 0.57470(8) 0.0332(3) Uani 1 1 d . . . . .
O00S O 0.27493(9) 0.17987(5) 0.46995(8) 0.0306(3) Uani 1 1 d . . . . .
O00T O 0.42617(13) 0.48551(7) 0.38961(9) 0.0500(5) Uani 1 1 d . . . . .
O00U O 0.54260(12) 0.41542(6) 0.91879(9) 0.0465(4) Uani 1 1 d . . . . .
F00V F 1.0522(4) 0.2510(3) 0.5516(4) 0.0494(15) Uani 0.6 1 d D U P A 1
C00W C 0.23464(10) 0.57712(5) 0.59778(8) 0.0157(3) Uani 1 1 d . . . . .
C00X C 0.16256(10) 0.60148(5) 0.62993(9) 0.0162(3) Uani 1 1 d . . . . .
C00Y C 0.59569(11) 0.31987(6) 0.79810(9) 0.0174(3) Uani 1 1 d . . . . .
C00Z C 0.66869(11) 0.34589(5) 0.77174(9) 0.0172(3) Uani 1 1 d . . . . .
F010 F 1.03677(13) 0.29608(8) 0.65434(10) 0.0847(7) Uani 1 1 d . U . . .
C011 C 0.23280(11) 0.56685(6) 0.90574(9) 0.0194(3) Uani 1 1 d . . . . .
C012 C 0.30729(12) 0.59146(6) 0.87918(9) 0.0213(3) Uani 1 1 d . . . . .
C013 C 0.25444(11) 0.58098(6) 0.52374(9) 0.0209(3) Uani 1 1 d . . . . .
H013 H 0.2197 0.5991 0.4910 0.025 Uiso 1 1 calc R . . . .
C014 C 0.35174(11) 0.52922(6) 0.61990(9) 0.0201(3) Uani 1 1 d . . . . .
H014 H 0.3859 0.5112 0.6532 0.024 Uiso 1 1 calc R . . . .
C015 C 0.27047(11) 0.44661(6) 0.76692(9) 0.0206(3) Uani 1 1 d . . . . .
C016 C 0.30793(10) 0.48922(6) 0.78302(8) 0.0164(3) Uani 1 1 d . . . . .
C017 C 0.58737(10) 0.33109(6) 0.48979(9) 0.0170(3) Uani 1 1 d . . . . .
C018 C 0.51788(10) 0.35474(6) 0.52585(9) 0.0177(3) Uani 1 1 d . . . . .
C019 C 0.63715(11) 0.20027(6) 0.65911(10) 0.0198(3) Uani 1 1 d . . . . .
C01A C 0.10636(11) 0.62959(6) 0.58964(10) 0.0223(3) Uani 1 1 d . . . . .
H01A H 0.1120 0.6334 0.5380 0.027 Uiso 1 1 calc R . . . .
C01B C 0.57306(12) 0.31923(6) 0.87156(9) 0.0241(4) Uani 1 1 d . . . . .
H01B H 0.6060 0.3359 0.9077 0.029 Uiso 1 1 calc R . . . .
C01C C 0.20789(13) 0.56713(7) 0.97876(9) 0.0254(4) Uani 1 1 d . . . . .
H01C H 0.2395 0.5843 1.0151 0.031 Uiso 1 1 calc R . . . .
C01D C 0.40185(11) 0.20881(6) 0.53342(10) 0.0218(3) Uani 1 1 d . . . . .
C01E C 0.60244(12) 0.33498(7) 0.41489(9) 0.0245(4) Uani 1 1 d . . . . .
H01E H 0.5643 0.3521 0.3833 0.029 Uiso 1 1 calc R . . . .
C01F C 0.52296(10) 0.24510(6) 0.60004(9) 0.0163(3) Uani 1 1 d . . . . .
C01G C 0.48212(12) 0.27155(7) 0.76580(11) 0.0263(4) Uani 1 1 d . . . . .
H01G H 0.4503 0.2547 0.7293 0.032 Uiso 1 1 calc R . . . .
C01H C 0.32529(12) 0.55812(7) 0.49819(9) 0.0248(4) Uani 1 1 d . . . . .
H01H H 0.3392 0.5601 0.4477 0.030 Uiso 1 1 calc R . . . .
C01I C 0.74800(11) 0.36431(6) 0.67022(10) 0.0205(3) Uani 1 1 d . . . . .
H01I H 0.7565 0.3620 0.6187 0.025 Uiso 1 1 calc R . . . .
C01J C 0.72413(14) 0.37114(7) 0.81765(10) 0.0275(4) Uani 1 1 d . . . . .
H01J H 0.7146 0.3733 0.8690 0.033 Uiso 1 1 calc R . . . .
C01K C 0.80572(13) 0.38957(6) 0.71307(11) 0.0283(4) Uani 1 1 d . . . . .
H01K H 0.8530 0.4042 0.6915 0.034 Uiso 1 1 calc R . . . .
C01L C 0.37531(12) 0.53238(7) 0.54730(10) 0.0242(4) Uani 1 1 d . . . . .
H01L H 0.4250 0.5171 0.5314 0.029 Uiso 1 1 calc R . . . .
C01M C 0.55453(11) 0.20146(6) 0.61639(10) 0.0196(3) Uani 1 1 d . . . . .
C01N C 0.70899(11) 0.28597(6) 0.50797(10) 0.0229(3) Uani 1 1 d . . . . .
H01N H 0.7467 0.2690 0.5401 0.027 Uiso 1 1 calc R . . . .
C01O C 0.44579(11) 0.24744(6) 0.55741(9) 0.0201(3) Uani 1 1 d . . . . .
H01O H 0.4227 0.2762 0.5444 0.024 Uiso 1 1 calc R . . . .
C01P C 0.04227(12) 0.65198(7) 0.62549(11) 0.0280(4) Uani 1 1 d . . . . .
H01P H 0.0033 0.6714 0.5988 0.034 Uiso 1 1 calc R . . . .
C01Q C 0.46225(12) 0.38552(7) 0.49033(11) 0.0254(4) Uani 1 1 d . . . . .
H01Q H 0.4658 0.3909 0.4388 0.030 Uiso 1 1 calc R . . . .
F01R F 1.0133(4) 0.32407(17) 0.5469(3) 0.0609(14) Uani 0.6 1 d D U P A 1
C01S C 0.08592(11) 0.49666(6) 0.66710(9) 0.0193(3) Uani 1 1 d . . . . .
H01S H 0.0660 0.5264 0.6566 0.023 Uiso 1 1 calc R . . . .
C01T C 0.67798(13) 0.16097(6) 0.68444(11) 0.0276(4) Uani 1 1 d . . . . .
H01T H 0.6526 0.1323 0.6740 0.033 Uiso 1 1 calc R . . . .
C01U C 0.87499(12) 0.20944(7) 0.78286(11) 0.0260(4) Uani 1 1 d . . . . .
C01V C 0.72802(13) 0.28959(7) 0.43436(11) 0.0295(4) Uani 1 1 d . . . . .
H01V H 0.7782 0.2756 0.4167 0.035 Uiso 1 1 calc R . . . .
C01W C 0.09256(11) 0.61690(6) 0.73777(10) 0.0219(3) Uani 1 1 d . . . . .
H01W H 0.0874 0.6126 0.7894 0.026 Uiso 1 1 calc R . . . .
C01X C 0.03775(12) 0.46036(6) 0.63984(10) 0.0232(3) Uani 1 1 d . . . . .
C01Y C 0.41048(12) 0.48951(8) 0.32379(11) 0.0292(4) Uani 1 1 d . . . . .
C01Z C 0.38612(12) 0.60879(6) 0.77702(11) 0.0257(4) Uani 1 1 d . . . . .
H01Z H 0.3940 0.6066 0.7254 0.031 Uiso 1 1 calc R . . . .
C020 C 0.42487(12) 0.44842(6) 0.84862(9) 0.0230(3) Uani 1 1 d . . . . .
C021 C 0.40199(13) 0.40808(7) 0.53017(12) 0.0311(4) Uani 1 1 d . . . . .
H021 H 0.3638 0.4292 0.5067 0.037 Uiso 1 1 calc R . . . .
C022 C 0.43397(12) 0.16601(6) 0.55171(11) 0.0256(4) Uani 1 1 d . . . . .
H022 H 0.4035 0.1397 0.5359 0.031 Uiso 1 1 calc R . . . .
C023 C 0.38616(11) 0.48858(6) 0.82452(9) 0.0204(3) Uani 1 1 d . . . . .
H023 H 0.4137 0.5164 0.8366 0.024 Uiso 1 1 calc R . . . .
C024 C 0.38601(13) 0.40689(7) 0.83189(10) 0.0274(4) Uani 1 1 d . . . . .
H024 H 0.4124 0.3795 0.8485 0.033 Uiso 1 1 calc R . . . .
C025 C 0.18838(12) 0.44831(6) 0.72348(9) 0.0209(3) Uani 1 1 d . . . . .
C026 C 0.45419(12) 0.36822(6) 0.63759(10) 0.0234(3) Uani 1 1 d . . . . .
H026 H 0.4507 0.3623 0.6890 0.028 Uiso 1 1 calc R . . . .
C027 C 0.74932(11) 0.24417(6) 0.71174(9) 0.0192(3) Uani 1 1 d . . . . .
H027 H 0.7749 0.2729 0.7209 0.023 Uiso 1 1 calc R . . . .
C028 C 0.30901(13) 0.40600(6) 0.79099(10) 0.0259(4) Uani 1 1 d . . . . .
H028 H 0.2821 0.3779 0.7791 0.031 Uiso 1 1 calc R . . . .
C029 C 0.03565(13) 0.64576(7) 0.70091(11) 0.0276(4) Uani 1 1 d . . . . .
H029 H -0.0074 0.6611 0.7269 0.033 Uiso 1 1 calc R . . . .
C02A C 0.79189(11) 0.20591(6) 0.73864(10) 0.0220(3) Uani 1 1 d . . . . .
C02B C 0.51054(12) 0.16235(6) 0.59304(11) 0.0250(4) Uani 1 1 d . . . . .
H02B H 0.5333 0.1334 0.6056 0.030 Uiso 1 1 calc R . . . .
C02C C 0.79334(15) 0.39312(7) 0.78811(12) 0.0327(4) Uani 1 1 d . . . . .
H02C H 0.8319 0.4104 0.8189 0.039 Uiso 1 1 calc R . . . .
C02D C 0.31908(12) 0.21190(6) 0.48867(10) 0.0236(4) Uani 1 1 d . . . . .
C02E C 0.06533(14) 0.41673(7) 0.65653(11) 0.0301(4) Uani 1 1 d . . . . .
H02M H 0.0329 0.3914 0.6390 0.036 Uiso 1 1 calc R . . . .
C02F C 0.50733(13) 0.44865(7) 0.89406(10) 0.0284(4) Uani 1 1 d . . . . .
C02G C 0.45584(13) 0.27058(7) 0.83804(11) 0.0312(4) Uani 1 1 d . . . . .
H02G H 0.4063 0.2538 0.8504 0.037 Uiso 1 1 calc R . . . .
C02H C 0.14053(14) 0.41078(7) 0.69890(12) 0.0297(4) Uani 1 1 d . . . . .
H02N H 0.1598 0.3812 0.7114 0.036 Uiso 1 1 calc R . . . .
C02I C 0.75551(13) 0.16367(6) 0.72474(11) 0.0276(4) Uani 1 1 d . . . . .
H02I H 0.7835 0.1371 0.7427 0.033 Uiso 1 1 calc R . . . .
C02J C 0.39810(13) 0.39929(7) 0.60532(12) 0.0301(4) Uani 1 1 d . . . . .
H02J H 0.3574 0.4145 0.6341 0.036 Uiso 1 1 calc R . . . .
C02K C 0.67333(13) 0.31378(7) 0.38664(10) 0.0301(4) Uani 1 1 d . . . . .
H02K H 0.6842 0.3158 0.3355 0.036 Uiso 1 1 calc R . . . .
C02L C 0.50266(14) 0.29435(7) 0.89178(10) 0.0287(4) Uani 1 1 d . . . . .
H02L H 0.4867 0.2936 0.9418 0.034 Uiso 1 1 calc R . . . .
C02M C 0.44462(15) 0.63367(8) 0.81936(13) 0.0383(5) Uani 1 1 d . . . . .
H02O H 0.4917 0.6482 0.7972 0.046 Uiso 1 1 calc R . . . .
C02N C -0.04330(12) 0.46780(7) 0.59456(10) 0.0244(4) Uani 1 1 d . . . . .
C02O C 0.11833(13) 0.51981(8) 0.87198(11) 0.0325(5) Uani 1 1 d . . . . .
H02P H 0.0859 0.5037 0.8349 0.039 Uiso 1 1 calc R . . . .
C02P C 0.36428(16) 0.61596(8) 0.92478(11) 0.0364(5) Uani 1 1 d . . . . .
H02Q H 0.3555 0.6181 0.9763 0.044 Uiso 1 1 calc R . . . .
C02Q C 0.40806(16) 0.44978(8) 0.27278(13) 0.0406(5) Uani 1 1 d . . . . .
H02Z H 0.4543 0.4525 0.2379 0.061 Uiso 1 1 calc GR . . . .
H H 0.3522 0.4488 0.2454 0.061 Uiso 1 1 calc GR . . . .
HA H 0.4160 0.4219 0.3016 0.061 Uiso 1 1 calc GR . . . .
C02R C 0.13708(15) 0.54235(8) 0.99805(10) 0.0351(5) Uani 1 1 d . . . . .
H02R H 0.1198 0.5417 1.0478 0.042 Uiso 1 1 calc R . . . .
C02S C 0.39380(18) 0.53434(8) 0.28890(13) 0.0423(5) Uani 1 1 d . . . . .
H02 H 0.3346 0.5353 0.2678 0.063 Uiso 1 1 calc GR . . . .
HB H 0.4342 0.5392 0.2496 0.063 Uiso 1 1 calc GR . . . .
HC H 0.4016 0.5581 0.3263 0.063 Uiso 1 1 calc GR . . . .
C02T C -0.13816(13) 0.52261(7) 0.54250(12) 0.0318(4) Uani 1 1 d . . . . .
H02S H -0.1862 0.5098 0.5700 0.038 Uiso 1 1 calc R . . . .
H02T H -0.1415 0.5105 0.4915 0.038 Uiso 1 1 calc R . . . .
C02U C 0.21871(12) 0.26172(8) 0.42885(12) 0.0315(4) Uani 1 1 d . . . . .
H02A H 0.1698 0.2483 0.4546 0.038 Uiso 1 1 calc R . . . .
H02D H 0.2216 0.2475 0.3795 0.038 Uiso 1 1 calc R . . . .
C02V C 0.09195(16) 0.51858(10) 0.94354(12) 0.0447(6) Uani 1 1 d . . . . .
H02V H 0.0427 0.5014 0.9553 0.054 Uiso 1 1 calc R . . . .
C02W C 0.43394(18) 0.63728(9) 0.89469(14) 0.0470(6) Uani 1 1 d . . . . .
H02W H 0.4737 0.6541 0.9252 0.056 Uiso 1 1 calc R . . . .
C02Y C -0.14300(16) 0.57344(8) 0.54144(16) 0.0463(6) Uani 1 1 d . . . . .
H02U H -0.1953 0.5830 0.5134 0.070 Uiso 1 1 calc GR . . . .
H02X H -0.0923 0.5857 0.5180 0.070 Uiso 1 1 calc GR . . . .
H02Y H -0.1445 0.5848 0.5922 0.070 Uiso 1 1 calc GR . . . .
C02Z C 0.20711(15) 0.31193(8) 0.42116(14) 0.0404(5) Uani 1 1 d . . . . .
H02E H 0.1573 0.3182 0.3876 0.061 Uiso 1 1 calc GR . . . .
H02F H 0.2590 0.3252 0.4011 0.061 Uiso 1 1 calc GR . . . .
H02H H 0.1974 0.3251 0.4698 0.061 Uiso 1 1 calc GR . . . .
C030 C 0.61921(14) 0.49320(9) 0.94847(13) 0.0399(5) Uani 1 1 d . . . . .
H03F H 0.6649 0.4759 0.9245 0.048 Uiso 1 1 calc R . . . .
H03G H 0.6118 0.4805 0.9984 0.048 Uiso 1 1 calc R . . . .
F032 F 0.9024(2) 0.30673(14) 0.62205(18) 0.0694(10) Uani 0.6 1 d D U P A 1
C033 C 0.9812(4) 0.2618(2) 0.8323(3) 0.0285(11) Uani 0.6 1 d . U P B 1
H03A H 1.0251 0.2498 0.7993 0.034 Uiso 0.6 1 calc R . P B 1
H03B H 0.9899 0.2474 0.8815 0.034 Uiso 0.6 1 calc R . P B 1
C034 C 0.64331(16) 0.54163(10) 0.95397(14) 0.0478(6) Uani 1 1 d . . . . .
H03H H 0.6555 0.5532 0.9048 0.072 Uiso 1 1 calc GR . . . .
H03I H 0.6948 0.5449 0.9869 0.072 Uiso 1 1 calc GR . . . .
H03J H 0.5956 0.5588 0.9739 0.072 Uiso 1 1 calc GR . . . .
C039 C 0.9895(2) 0.31216(13) 0.8390(2) 0.0345(8) Uani 0.6 1 d . U P B 1
H03C H 0.9868 0.3257 0.7895 0.052 Uiso 0.6 1 calc GR . P B 1
H03D H 1.0449 0.3197 0.8641 0.052 Uiso 0.6 1 calc GR . P B 1
H03E H 0.9424 0.3240 0.8676 0.052 Uiso 0.6 1 calc GR . P B 1
F11 F 0.9462(3) 0.23493(12) 0.6252(2) 0.0765(12) Uani 0.6 1 d D U P A 1
C1 C 1.0416(5) 0.2586(3) 0.8073(4) 0.0509(16) Uani 0.4 1 d . U P B 2
H1A H 1.0345 0.2841 0.7730 0.076 Uiso 0.4 1 calc GR . P B 2
H1B H 1.0465 0.2305 0.7791 0.076 Uiso 0.4 1 calc GR . P B 2
H1C H 1.0940 0.2630 0.8387 0.076 Uiso 0.4 1 calc GR . P B 2
C9 C 0.9669(6) 0.2559(4) 0.8535(5) 0.0272(15) Uani 0.4 1 d . U P B 2
H9A H 0.9710 0.2293 0.8865 0.033 Uiso 0.4 1 calc R . P B 2
H9B H 0.9621 0.2835 0.8841 0.033 Uiso 0.4 1 calc R . P B 2
F0 F 0.9132(4) 0.2602(2) 0.6292(2) 0.0694(15) Uani 0.4 1 d D U P A 2
F11A F 1.0398(8) 0.2461(4) 0.5699(6) 0.067(3) Uani 0.4 1 d D U P A 2
F01S F 0.9138(3) 0.33042(16) 0.5850(3) 0.0635(12) Uani 0.4 1 d D U P A 2
F00W F 1.0334(7) 0.3166(4) 0.5273(5) 0.071(3) Uani 0.4 1 d D U P A 2


_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
Ru01 N00C 2.1144(14) . ?
Ru01 N00I 2.0500(14) . ?
Ru01 N00K 2.0563(13) . ?
Ru01 N00L 2.0441(13) . ?
Ru01 N00P 2.0745(14) . ?
Ru01 C01F 2.0313(16) . ?
Ru02 N00G 2.1214(14) . ?
Ru02 N00H 2.0453(15) . ?
Ru02 N00J 2.0589(13) . ?
Ru02 N00O 2.0345(13) . ?
Ru02 N00Q 2.0721(15) . ?
Ru02 C016 2.0260(16) . ?
P003 F005 1.6068(15) . ?
P003 F006 1.5994(13) . ?
P003 F008 1.5974(15) . ?
P003 F009 1.5939(14) . ?
P003 F00A 1.5946(15) . ?
P003 F00E 1.5882(16) . ?
P004 F007 1.6047(14) . ?
P004 F00V 1.626(6) . ?
P004 F010 1.5931(18) . ?
P004 F01R 1.517(5) . ?
P004 F032 1.547(3) . ?
P004 F11 1.677(3) . ?
P004 F0 1.470(4) . ?
P004 F11A 1.484(9) . ?
P004 F01S 1.721(4) . ?
P004 F00W 1.705(9) . ?
O00B C02N 1.331(2) . ?
O00B C02T 1.452(2) . ?
N00C C00Z 1.359(2) . ?
N00C C01I 1.348(2) . ?
O00D C01U 1.209(2) . ?
O00F C02F 1.332(3) . ?
O00F C030 1.458(2) . ?
N00G C00X 1.359(2) . ?
N00G C01W 1.346(2) . ?
N00H C012 1.365(2) . ?
N00H C01Z 1.344(2) . ?
N00I C018 1.364(2) . ?
N00I C026 1.354(2) . ?
N00J C00W 1.360(2) . ?
N00J C014 1.352(2) . ?
N00K C00Y 1.362(2) . ?
N00K C01G 1.347(2) . ?
N00L C017 1.363(2) . ?
N00L C01N 1.349(2) . ?
O00M C02D 1.337(2) . ?
O00M C02U 1.452(2) . ?
O00N C01U 1.326(2) . ?
O00N C033 1.486(7) . ?
O00N C9 1.461(10) . ?
N00O C011 1.358(2) . ?
N00O C02O 1.341(2) . ?
N00P C019 1.375(2) . ?
N00P C027 1.356(2) . ?
N00Q C01S 1.351(2) . ?
N00Q C025 1.371(2) . ?
O00R C02N 1.207(2) . ?
O00S C02D 1.209(2) . ?
O00T C01Y 1.211(2) . ?
O00U C02F 1.203(2) . ?
C00W C00X 1.472(2) . ?
C00W C013 1.393(2) . ?
C00X C01A 1.389(2) . ?
C00Y C00Z 1.467(2) . ?
C00Y C01B 1.390(2) . ?
C00Z C01J 1.388(2) . ?
C011 C012 1.465(3) . ?
C011 C01C 1.393(2) . ?
C012 C02P 1.388(3) . ?
C013 H013 0.9500 . ?
C013 C01H 1.387(3) . ?
C014 H014 0.9500 . ?
C014 C01L 1.382(2) . ?
C015 C016 1.413(2) . ?
C015 C025 1.468(2) . ?
C015 C028 1.403(2) . ?
C016 C023 1.400(2) . ?
C017 C018 1.463(2) . ?
C017 C01E 1.390(2) . ?
C018 C01Q 1.393(2) . ?
C019 C01M 1.469(2) . ?
C019 C01T 1.392(2) . ?
C01A H01A 0.9500 . ?
C01A C01P 1.380(3) . ?
C01B H01B 0.9500 . ?
C01B C02L 1.380(3) . ?
C01C H01C 0.9500 . ?
C01C C02R 1.379(3) . ?
C01D C01O 1.391(2) . ?
C01D C022 1.396(3) . ?
C01D C02D 1.491(3) . ?
C01E H01E 0.9500 . ?
C01E C02K 1.384(3) . ?
C01F C01M 1.408(2) . ?
C01F C01O 1.398(2) . ?
C01G H01G 0.9500 . ?
C01G C02G 1.387(3) . ?
C01H H01H 0.9500 . ?
C01H C01L 1.383(3) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.379(3) . ?
C01J H01J 0.9500 . ?
C01J C02C 1.383(3) . ?
C01K H01K 0.9500 . ?
C01K C02C 1.384(3) . ?
C01L H01L 0.9500 . ?
C01M C02B 1.400(2) . ?
C01N H01N 0.9500 . ?
C01N C01V 1.381(2) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C029 1.386(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C021 1.378(3) . ?
C01S H01S 0.9500 . ?
C01S C01X 1.387(2) . ?
C01T H01T 0.9500 . ?
C01T C02I 1.382(3) . ?
C01U C02A 1.492(3) . ?
C01V H01V 0.9500 . ?
C01V C02K 1.384(3) . ?
C01W H01W 0.9500 . ?
C01W C029 1.380(3) . ?
C01X C02E 1.389(3) . ?
C01X C02N 1.488(3) . ?
C01Y C02Q 1.494(3) . ?
C01Y C02S 1.487(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C02M 1.376(3) . ?
C020 C023 1.393(2) . ?
C020 C024 1.396(3) . ?
C020 C02F 1.491(3) . ?
C021 H021 0.9500 . ?
C021 C02J 1.389(3) . ?
C022 H022 0.9500 . ?
C022 C02B 1.380(3) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C024 C028 1.378(3) . ?
C025 C02H 1.398(3) . ?
C026 H026 0.9500 . ?
C026 C02J 1.378(3) . ?
C027 H027 0.9500 . ?
C027 C02A 1.388(2) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C02A C02I 1.390(3) . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02E H02M 0.9500 . ?
C02E C02H 1.380(3) . ?
C02G H02G 0.9500 . ?
C02G C02L 1.381(3) . ?
C02H H02N 0.9500 . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02M H02O 0.9500 . ?
C02M C02W 1.385(3) . ?
C02O H02P 0.9500 . ?
C02O C02V 1.376(3) . ?
C02P H02Q 0.9500 . ?
C02P C02W 1.384(3) . ?
C02Q H02Z 0.9800 . ?
C02Q H 0.9800 . ?
C02Q HA 0.9800 . ?
C02R H02R 0.9500 . ?
C02R C02V 1.378(3) . ?
C02S H02 0.9800 . ?
C02S HB 0.9800 . ?
C02S HC 0.9800 . ?
C02T H02S 0.9900 . ?
C02T H02T 0.9900 . ?
C02T C02Y 1.506(3) . ?
C02U H02A 0.9900 . ?
C02U H02D 0.9900 . ?
C02U C02Z 1.502(3) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02Y H02U 0.9800 . ?
C02Y H02X 0.9800 . ?
C02Y H02Y 0.9800 . ?
C02Z H02E 0.9800 . ?
C02Z H02F 0.9800 . ?
C02Z H02H 0.9800 . ?
C030 H03F 0.9900 . ?
C030 H03G 0.9900 . ?
C030 C034 1.483(4) . ?
C033 H03A 0.9900 . ?
C033 H03B 0.9900 . ?
C033 C039 1.500(8) . ?
C034 H03H 0.9800 . ?
C034 H03I 0.9800 . ?
C034 H03J 0.9800 . ?
C039 H03C 0.9800 . ?
C039 H03D 0.9800 . ?
C039 H03E 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C9 1.463(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
N00I Ru01 N00C 94.94(5) . . ?
N00I Ru01 N00K 96.42(5) . . ?
N00I Ru01 N00P 172.98(6) . . ?
N00K Ru01 N00C 77.76(5) . . ?
N00K Ru01 N00P 86.44(5) . . ?
N00L Ru01 N00C 99.24(5) . . ?
N00L Ru01 N00I 78.45(5) . . ?
N00L Ru01 N00K 173.89(6) . . ?
N00L Ru01 N00P 99.04(5) . . ?
N00P Ru01 N00C 91.93(5) . . ?
C01F Ru01 N00C 169.73(6) . . ?
C01F Ru01 N00I 93.87(6) . . ?
C01F Ru01 N00K 96.02(6) . . ?
C01F Ru01 N00L 87.69(6) . . ?
C01F Ru01 N00P 79.43(6) . . ?
N00H Ru02 N00G 94.96(5) . . ?
N00H Ru02 N00J 98.62(5) . . ?
N00H Ru02 N00Q 170.41(6) . . ?
N00J Ru02 N00G 77.61(5) . . ?
N00J Ru02 N00Q 87.38(5) . . ?
N00O Ru02 N00G 97.46(5) . . ?
N00O Ru02 N00H 78.89(6) . . ?
N00O Ru02 N00J 174.34(6) . . ?
N00O Ru02 N00Q 95.78(6) . . ?
N00Q Ru02 N00G 93.62(5) . . ?
C016 Ru02 N00G 172.09(6) . . ?
C016 Ru02 N00H 92.40(6) . . ?
C016 Ru02 N00J 98.43(6) . . ?
C016 Ru02 N00O 86.79(6) . . ?
C016 Ru02 N00Q 79.27(6) . . ?
F006 P003 F005 88.89(8) . . ?
F008 P003 F005 89.57(9) . . ?
F008 P003 F006 90.10(8) . . ?
F009 P003 F005 89.56(8) . . ?
F009 P003 F006 89.86(8) . . ?
F009 P003 F008 179.13(10) . . ?
F009 P003 F00A 90.75(8) . . ?
F00A P003 F005 89.95(8) . . ?
F00A P003 F006 178.69(10) . . ?
F00A P003 F008 89.28(9) . . ?
F00E P003 F005 179.35(9) . . ?
F00E P003 F006 91.16(9) . . ?
F00E P003 F008 91.08(9) . . ?
F00E P003 F009 89.79(9) . . ?
F00E P003 F00A 90.01(10) . . ?
F007 P004 F00V 88.1(3) . . ?
F007 P004 F11 91.18(17) . . ?
F007 P004 F01S 83.56(18) . . ?
F007 P004 F00W 85.4(4) . . ?
F00V P004 F11 84.2(3) . . ?
F010 P004 F007 177.55(12) . . ?
F010 P004 F00V 91.7(3) . . ?
F010 P004 F11 91.21(18) . . ?
F010 P004 F01S 95.65(19) . . ?
F010 P004 F00W 92.2(4) . . ?
F01R P004 F007 91.2(3) . . ?
F01R P004 F00V 91.1(4) . . ?
F01R P004 F010 86.4(3) . . ?
F01R P004 F032 97.1(3) . . ?
F01R P004 F11 174.7(3) . . ?
F032 P004 F007 93.49(14) . . ?
F032 P004 F00V 171.6(3) . . ?
F032 P004 F010 87.14(15) . . ?
F032 P004 F11 87.5(2) . . ?
F0 P004 F007 89.4(2) . . ?
F0 P004 F010 92.9(2) . . ?
F0 P004 F11A 103.3(5) . . ?
F0 P004 F01S 88.1(3) . . ?
F0 P004 F00W 167.7(5) . . ?
F11A P004 F007 92.9(5) . . ?
F11A P004 F010 87.4(5) . . ?
F11A P004 F01S 168.1(5) . . ?
F11A P004 F00W 88.1(6) . . ?
F00W P004 F01S 80.3(4) . . ?
C02N O00B C02T 115.84(15) . . ?
C00Z N00C Ru01 115.15(11) . . ?
C01I N00C Ru01 126.32(11) . . ?
C01I N00C C00Z 118.05(15) . . ?
C02F O00F C030 115.49(16) . . ?
C00X N00G Ru02 114.90(10) . . ?
C01W N00G Ru02 126.62(11) . . ?
C01W N00G C00X 118.14(14) . . ?
C012 N00H Ru02 115.52(11) . . ?
C01Z N00H Ru02 126.42(12) . . ?
C01Z N00H C012 117.69(15) . . ?
C018 N00I Ru01 115.91(11) . . ?
C026 N00I Ru01 126.53(12) . . ?
C026 N00I C018 117.50(15) . . ?
C00W N00J Ru02 116.40(10) . . ?
C014 N00J Ru02 125.41(11) . . ?
C014 N00J C00W 118.06(14) . . ?
C00Y N00K Ru01 116.73(11) . . ?
C01G N00K Ru01 125.08(12) . . ?
C01G N00K C00Y 118.17(15) . . ?
C017 N00L Ru01 115.64(10) . . ?
C01N N00L Ru01 126.25(12) . . ?
C01N N00L C017 117.94(14) . . ?
C02D O00M C02U 116.40(15) . . ?
C01U O00N C033 117.6(3) . . ?
C01U O00N C9 113.0(4) . . ?
C011 N00O Ru02 116.34(11) . . ?
C02O N00O Ru02 125.23(12) . . ?
C02O N00O C011 118.39(15) . . ?
C019 N00P Ru01 115.71(11) . . ?
C027 N00P Ru01 125.93(12) . . ?
C027 N00P C019 118.06(15) . . ?
C01S N00Q Ru02 125.11(12) . . ?
C01S N00Q C025 118.53(15) . . ?
C025 N00Q Ru02 116.36(12) . . ?
N00J C00W C00X 115.53(13) . . ?
N00J C00W C013 121.53(15) . . ?
C013 C00W C00X 122.94(15) . . ?
N00G C00X C00W 114.42(14) . . ?
N00G C00X C01A 121.76(15) . . ?
C01A C00X C00W 123.81(15) . . ?
N00K C00Y C00Z 115.30(14) . . ?
N00K C00Y C01B 121.37(16) . . ?
C01B C00Y C00Z 123.33(16) . . ?
N00C C00Z C00Y 114.77(14) . . ?
N00C C00Z C01J 121.48(16) . . ?
C01J C00Z C00Y 123.73(15) . . ?
N00O C011 C012 114.37(14) . . ?
N00O C011 C01C 121.29(17) . . ?
C01C C011 C012 124.34(17) . . ?
N00H C012 C011 114.50(15) . . ?
N00H C012 C02P 121.68(17) . . ?
C02P C012 C011 123.80(16) . . ?
C00W C013 H013 120.3 . . ?
C01H C013 C00W 119.49(16) . . ?
C01H C013 H013 120.3 . . ?
N00J C014 H014 118.5 . . ?
N00J C014 C01L 122.94(16) . . ?
C01L C014 H014 118.5 . . ?
C016 C015 C025 114.79(15) . . ?
C028 C015 C016 122.28(17) . . ?
C028 C015 C025 122.93(17) . . ?
C015 C016 Ru02 115.60(12) . . ?
C023 C016 Ru02 128.22(13) . . ?
C023 C016 C015 115.97(15) . . ?
N00L C017 C018 114.65(14) . . ?
N00L C017 C01E 121.66(15) . . ?
C01E C017 C018 123.65(16) . . ?
N00I C018 C017 114.07(14) . . ?
N00I C018 C01Q 121.73(16) . . ?
C01Q C018 C017 124.12(15) . . ?
N00P C019 C01M 114.12(15) . . ?
N00P C019 C01T 121.28(16) . . ?
C01T C019 C01M 124.59(16) . . ?
C00X C01A H01A 120.3 . . ?
C01P C01A C00X 119.31(16) . . ?
C01P C01A H01A 120.3 . . ?
C00Y C01B H01B 120.1 . . ?
C02L C01B C00Y 119.80(18) . . ?
C02L C01B H01B 120.1 . . ?
C011 C01C H01C 120.2 . . ?
C02R C01C C011 119.64(18) . . ?
C02R C01C H01C 120.2 . . ?
C01O C01D C022 120.43(17) . . ?
C01O C01D C02D 121.22(17) . . ?
C022 C01D C02D 118.34(16) . . ?
C017 C01E H01E 120.2 . . ?
C02K C01E C017 119.55(17) . . ?
C02K C01E H01E 120.2 . . ?
C01M C01F Ru01 115.53(12) . . ?
C01O C01F Ru01 128.13(13) . . ?
C01O C01F C01M 116.33(15) . . ?
N00K C01G H01G 118.7 . . ?
N00K C01G C02G 122.64(19) . . ?
C02G C01G H01G 118.7 . . ?
C013 C01H H01H 120.5 . . ?
C01L C01H C013 119.02(15) . . ?
C01L C01H H01H 120.5 . . ?
N00C C01I H01I 118.4 . . ?
N00C C01I C01K 123.17(16) . . ?
C01K C01I H01I 118.4 . . ?
C00Z C01J H01J 120.2 . . ?
C02C C01J C00Z 119.56(17) . . ?
C02C C01J H01J 120.2 . . ?
C01I C01K H01K 120.7 . . ?
C01I C01K C02C 118.57(18) . . ?
C02C C01K H01K 120.7 . . ?
C014 C01L C01H 118.92(16) . . ?
C014 C01L H01L 120.5 . . ?
C01H C01L H01L 120.5 . . ?
C01F C01M C019 114.87(15) . . ?
C02B C01M C019 122.84(16) . . ?
C02B C01M C01F 122.29(16) . . ?
N00L C01N H01N 118.7 . . ?
N00L C01N C01V 122.64(17) . . ?
C01V C01N H01N 118.7 . . ?
C01D C01O C01F 121.89(17) . . ?
C01D C01O H01O 119.1 . . ?
C01F C01O H01O 119.1 . . ?
C01A C01P H01P 120.5 . . ?
C01A C01P C029 119.04(17) . . ?
C029 C01P H01P 120.5 . . ?
C018 C01Q H01Q 120.1 . . ?
C021 C01Q C018 119.76(17) . . ?
C021 C01Q H01Q 120.1 . . ?
N00Q C01S H01S 118.7 . . ?
N00Q C01S C01X 122.54(17) . . ?
C01X C01S H01S 118.7 . . ?
C019 C01T H01T 120.0 . . ?
C02I C01T C019 119.92(18) . . ?
C02I C01T H01T 120.0 . . ?
O00D C01U O00N 124.85(18) . . ?
O00D C01U C02A 123.52(18) . . ?
O00N C01U C02A 111.62(15) . . ?
C01N C01V H01V 120.3 . . ?
C01N C01V C02K 119.40(17) . . ?
C02K C01V H01V 120.3 . . ?
N00G C01W H01W 118.6 . . ?
N00G C01W C029 122.71(16) . . ?
C029 C01W H01W 118.6 . . ?
C01S C01X C02E 119.09(17) . . ?
C01S C01X C02N 120.74(17) . . ?
C02E C01X C02N 120.16(17) . . ?
O00T C01Y C02Q 122.0(2) . . ?
O00T C01Y C02S 121.9(2) . . ?
C02S C01Y C02Q 116.12(18) . . ?
N00H C01Z H01Z 118.4 . . ?
N00H C01Z C02M 123.29(18) . . ?
C02M C01Z H01Z 118.4 . . ?
C023 C020 C024 120.44(17) . . ?
C023 C020 C02F 121.12(18) . . ?
C024 C020 C02F 118.43(17) . . ?
C01Q C021 H021 120.6 . . ?
C01Q C021 C02J 118.77(18) . . ?
C02J C021 H021 120.6 . . ?
C01D C022 H022 120.3 . . ?
C02B C022 C01D 119.33(17) . . ?
C02B C022 H022 120.3 . . ?
C016 C023 H023 118.9 . . ?
C020 C023 C016 122.12(17) . . ?
C020 C023 H023 118.9 . . ?
C020 C024 H024 120.4 . . ?
C028 C024 C020 119.30(17) . . ?
C028 C024 H024 120.4 . . ?
N00Q C025 C015 113.78(15) . . ?
N00Q C025 C02H 120.79(17) . . ?
C02H C025 C015 125.42(17) . . ?
N00I C026 H026 118.4 . . ?
N00I C026 C02J 123.14(17) . . ?
C02J C026 H026 118.4 . . ?
N00P C027 H027 118.7 . . ?
N00P C027 C02A 122.60(16) . . ?
C02A C027 H027 118.7 . . ?
C015 C028 H028 120.1 . . ?
C024 C028 C015 119.89(18) . . ?
C024 C028 H028 120.1 . . ?
C01P C029 H029 120.5 . . ?
C01W C029 C01P 119.01(17) . . ?
C01W C029 H029 120.5 . . ?
C027 C02A C01U 121.20(17) . . ?
C027 C02A C02I 119.11(17) . . ?
C02I C02A C01U 119.68(16) . . ?
C01M C02B H02B 120.1 . . ?
C022 C02B C01M 119.72(17) . . ?
C022 C02B H02B 120.1 . . ?
C01J C02C C01K 119.16(18) . . ?
C01J C02C H02C 120.4 . . ?
C01K C02C H02C 120.4 . . ?
O00M C02D C01D 111.73(15) . . ?
O00S C02D O00M 123.64(18) . . ?
O00S C02D C01D 124.63(18) . . ?
C01X C02E H02M 120.5 . . ?
C02H C02E C01X 118.98(18) . . ?
C02H C02E H02M 120.5 . . ?
O00F C02F C020 112.30(16) . . ?
O00U C02F O00F 123.13(19) . . ?
O00U C02F C020 124.6(2) . . ?
C01G C02G H02G 120.5 . . ?
C02L C02G C01G 119.08(18) . . ?
C02L C02G H02G 120.5 . . ?
C025 C02H H02N 120.0 . . ?
C02E C02H C025 120.03(18) . . ?
C02E C02H H02N 120.0 . . ?
C01T C02I C02A 119.02(17) . . ?
C01T C02I H02I 120.5 . . ?
C02A C02I H02I 120.5 . . ?
C021 C02J H02J 120.5 . . ?
C026 C02J C021 119.09(17) . . ?
C026 C02J H02J 120.5 . . ?
C01E C02K H02K 120.7 . . ?
C01V C02K C01E 118.68(17) . . ?
C01V C02K H02K 120.7 . . ?
C01B C02L C02G 118.90(17) . . ?
C01B C02L H02L 120.5 . . ?
C02G C02L H02L 120.5 . . ?
C01Z C02M H02O 120.5 . . ?
C01Z C02M C02W 119.0(2) . . ?
C02W C02M H02O 120.5 . . ?
O00B C02N C01X 111.83(16) . . ?
O00R C02N O00B 124.57(18) . . ?
O00R C02N C01X 123.60(18) . . ?
N00O C02O H02P 118.8 . . ?
N00O C02O C02V 122.38(19) . . ?
C02V C02O H02P 118.8 . . ?
C012 C02P H02Q 120.2 . . ?
C02W C02P C012 119.53(19) . . ?
C02W C02P H02Q 120.2 . . ?
C01Y C02Q H02Z 109.5 . . ?
C01Y C02Q H 109.5 . . ?
C01Y C02Q HA 109.5 . . ?
H02Z C02Q H 109.5 . . ?
H02Z C02Q HA 109.5 . . ?
H C02Q HA 109.5 . . ?
C01C C02R H02R 120.8 . . ?
C02V C02R C01C 118.43(17) . . ?
C02V C02R H02R 120.8 . . ?
C01Y C02S H02 109.5 . . ?
C01Y C02S HB 109.5 . . ?
C01Y C02S HC 109.5 . . ?
H02 C02S HB 109.5 . . ?
H02 C02S HC 109.5 . . ?
HB C02S HC 109.5 . . ?
O00B C02T H02S 110.5 . . ?
O00B C02T H02T 110.5 . . ?
O00B C02T C02Y 106.11(17) . . ?
H02S C02T H02T 108.7 . . ?
C02Y C02T H02S 110.5 . . ?
C02Y C02T H02T 110.5 . . ?
O00M C02U H02A 110.4 . . ?
O00M C02U H02D 110.4 . . ?
O00M C02U C02Z 106.70(17) . . ?
H02A C02U H02D 108.6 . . ?
C02Z C02U H02A 110.4 . . ?
C02Z C02U H02D 110.4 . . ?
C02O C02V C02R 119.8(2) . . ?
C02O C02V H02V 120.1 . . ?
C02R C02V H02V 120.1 . . ?
C02M C02W H02W 120.6 . . ?
C02P C02W C02M 118.8(2) . . ?
C02P C02W H02W 120.6 . . ?
C02T C02Y H02U 109.5 . . ?
C02T C02Y H02X 109.5 . . ?
C02T C02Y H02Y 109.5 . . ?
H02U C02Y H02X 109.5 . . ?
H02U C02Y H02Y 109.5 . . ?
H02X C02Y H02Y 109.5 . . ?
C02U C02Z H02E 109.5 . . ?
C02U C02Z H02F 109.5 . . ?
C02U C02Z H02H 109.5 . . ?
H02E C02Z H02F 109.5 . . ?
H02E C02Z H02H 109.5 . . ?
H02F C02Z H02H 109.5 . . ?
O00F C030 H03F 110.2 . . ?
O00F C030 H03G 110.2 . . ?
O00F C030 C034 107.64(19) . . ?
H03F C030 H03G 108.5 . . ?
C034 C030 H03F 110.2 . . ?
C034 C030 H03G 110.2 . . ?
O00N C033 H03A 110.2 . . ?
O00N C033 H03B 110.2 . . ?
O00N C033 C039 107.5(5) . . ?
H03A C033 H03B 108.5 . . ?
C039 C033 H03A 110.2 . . ?
C039 C033 H03B 110.2 . . ?
C030 C034 H03H 109.5 . . ?
C030 C034 H03I 109.5 . . ?
C030 C034 H03J 109.5 . . ?
H03H C034 H03I 109.5 . . ?
H03H C034 H03J 109.5 . . ?
H03I C034 H03J 109.5 . . ?
C033 C039 H03C 109.5 . . ?
C033 C039 H03D 109.5 . . ?
C033 C039 H03E 109.5 . . ?
H03C C039 H03D 109.5 . . ?
H03C C039 H03E 109.5 . . ?
H03D C039 H03E 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C1 H1A 109.5 . . ?
C9 C1 H1B 109.5 . . ?
C9 C1 H1C 109.5 . . ?
O00N C9 C1 104.5(6) . . ?
O00N C9 H9A 110.9 . . ?
O00N C9 H9B 110.9 . . ?
C1 C9 H9A 110.9 . . ?
C1 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?

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
Ru01 N00C C00Z C00Y -4.90(18) . . . . ?
Ru01 N00C C00Z C01J 173.57(14) . . . . ?
Ru01 N00C C01I C01K -172.07(14) . . . . ?
Ru01 N00I C018 C017 -6.08(18) . . . . ?
Ru01 N00I C018 C01Q 176.75(13) . . . . ?
Ru01 N00I C026 C02J -177.02(15) . . . . ?
Ru01 N00K C00Y C00Z 2.89(18) . . . . ?
Ru01 N00K C00Y C01B -176.44(13) . . . . ?
Ru01 N00K C01G C02G 177.70(15) . . . . ?
Ru01 N00L C017 C018 10.19(18) . . . . ?
Ru01 N00L C017 C01E -171.72(13) . . . . ?
Ru01 N00L C01N C01V 172.69(15) . . . . ?
Ru01 N00P C019 C01M 6.18(19) . . . . ?
Ru01 N00P C019 C01T -173.83(14) . . . . ?
Ru01 N00P C027 C02A 172.55(12) . . . . ?
Ru01 C01F C01M C019 -1.15(19) . . . . ?
Ru01 C01F C01M C02B 179.33(14) . . . . ?
Ru01 C01F C01O C01D -179.96(13) . . . . ?
Ru02 N00G C00X C00W -8.57(18) . . . . ?
Ru02 N00G C00X C01A 171.82(13) . . . . ?
Ru02 N00G C01W C029 -171.98(14) . . . . ?
Ru02 N00H C012 C011 -5.78(19) . . . . ?
Ru02 N00H C012 C02P 172.48(16) . . . . ?
Ru02 N00H C01Z C02M -171.88(17) . . . . ?
Ru02 N00J C00W C00X 7.14(18) . . . . ?
Ru02 N00J C00W C013 -173.73(13) . . . . ?
Ru02 N00J C014 C01L 174.38(14) . . . . ?
Ru02 N00O C011 C012 3.07(19) . . . . ?
Ru02 N00O C011 C01C -176.94(13) . . . . ?
Ru02 N00O C02O C02V 175.80(19) . . . . ?
Ru02 N00Q C01S C01X 179.41(12) . . . . ?
Ru02 N00Q C025 C015 -1.07(18) . . . . ?
Ru02 N00Q C025 C02H 178.71(14) . . . . ?
Ru02 C016 C023 C020 174.52(13) . . . . ?
N00C C00Z C01J C02C -0.9(3) . . . . ?
N00C C01I C01K C02C -0.2(3) . . . . ?
O00D C01U C02A C027 -171.76(18) . . . . ?
O00D C01U C02A C02I 9.1(3) . . . . ?
N00G C00X C01A C01P 1.5(3) . . . . ?
N00G C01W C029 C01P 0.5(3) . . . . ?
N00H C012 C02P C02W 0.5(3) . . . . ?
N00H C01Z C02M C02W -0.1(4) . . . . ?
N00I C018 C01Q C021 0.7(3) . . . . ?
N00I C026 C02J C021 0.5(3) . . . . ?
N00J C00W C00X N00G 1.2(2) . . . . ?
N00J C00W C00X C01A -179.25(16) . . . . ?
N00J C00W C013 C01H -1.3(3) . . . . ?
N00J C014 C01L C01H -0.8(3) . . . . ?
N00K C00Y C00Z N00C 1.4(2) . . . . ?
N00K C00Y C00Z C01J -177.01(16) . . . . ?
N00K C00Y C01B C02L -1.6(3) . . . . ?
N00K C01G C02G C02L -1.2(3) . . . . ?
N00L C017 C018 N00I -2.7(2) . . . . ?
N00L C017 C018 C01Q 174.42(16) . . . . ?
N00L C017 C01E C02K -2.3(3) . . . . ?
N00L C01N C01V C02K -0.6(3) . . . . ?
O00N C01U C02A C027 9.4(3) . . . . ?
O00N C01U C02A C02I -169.75(17) . . . . ?
N00O C011 C012 N00H 1.8(2) . . . . ?
N00O C011 C012 C02P -176.41(18) . . . . ?
N00O C011 C01C C02R 0.7(3) . . . . ?
N00O C02O C02V C02R 1.1(4) . . . . ?
N00P C019 C01M C01F -3.3(2) . . . . ?
N00P C019 C01M C02B 176.20(16) . . . . ?
N00P C019 C01T C02I 0.5(3) . . . . ?
N00P C027 C02A C01U -178.41(16) . . . . ?
N00P C027 C02A C02I 0.7(3) . . . . ?
N00Q C01S C01X C02E 1.6(3) . . . . ?
N00Q C01S C01X C02N -179.58(15) . . . . ?
N00Q C025 C02H C02E 2.1(3) . . . . ?
C00W N00J C014 C01L -1.1(3) . . . . ?
C00W C00X C01A C01P -178.09(17) . . . . ?
C00W C013 C01H C01L -0.8(3) . . . . ?
C00X N00G C01W C029 0.9(3) . . . . ?
C00X C00W C013 C01H 177.78(16) . . . . ?
C00X C01A C01P C029 -0.1(3) . . . . ?
C00Y N00K C01G C02G -0.6(3) . . . . ?
C00Y C00Z C01J C02C 177.40(18) . . . . ?
C00Y C01B C02L C02G -0.2(3) . . . . ?
C00Z N00C C01I C01K -0.5(3) . . . . ?
C00Z C00Y C01B C02L 179.10(16) . . . . ?
C00Z C01J C02C C01K 0.2(3) . . . . ?
C011 N00O C02O C02V -1.7(3) . . . . ?
C011 C012 C02P C02W 178.6(2) . . . . ?
C011 C01C C02R C02V -1.2(3) . . . . ?
C012 N00H C01Z C02M 0.8(3) . . . . ?
C012 C011 C01C C02R -179.32(18) . . . . ?
C012 C02P C02W C02M 0.3(4) . . . . ?
C013 C00W C00X N00G -177.96(15) . . . . ?
C013 C00W C00X C01A 1.6(3) . . . . ?
C013 C01H C01L C014 1.8(3) . . . . ?
C014 N00J C00W C00X -176.93(15) . . . . ?
C014 N00J C00W C013 2.2(2) . . . . ?
C015 C016 C023 C020 0.0(2) . . . . ?
C015 C025 C02H C02E -178.13(18) . . . . ?
C016 C015 C025 N00Q -2.3(2) . . . . ?
C016 C015 C025 C02H 177.98(17) . . . . ?
C016 C015 C028 C024 0.1(3) . . . . ?
C017 N00L C01N C01V -2.3(3) . . . . ?
C017 C018 C01Q C021 -176.17(18) . . . . ?
C017 C01E C02K C01V -0.7(3) . . . . ?
C018 N00I C026 C02J 0.0(3) . . . . ?
C018 C017 C01E C02K 175.56(18) . . . . ?
C018 C01Q C021 C02J -0.3(3) . . . . ?
C019 N00P C027 C02A -0.9(2) . . . . ?
C019 C01M C02B C022 -178.66(17) . . . . ?
C019 C01T C02I C02A -0.7(3) . . . . ?
C01A C01P C029 C01W -0.9(3) . . . . ?
C01B C00Y C00Z N00C -179.26(15) . . . . ?
C01B C00Y C00Z C01J 2.3(3) . . . . ?
C01C C011 C012 N00H -178.19(16) . . . . ?
C01C C011 C012 C02P 3.6(3) . . . . ?
C01C C02R C02V C02O 0.4(4) . . . . ?
C01D C022 C02B C01M 0.4(3) . . . . ?
C01E C017 C018 N00I 179.29(16) . . . . ?
C01E C017 C018 C01Q -3.6(3) . . . . ?
C01F C01M C02B C022 0.8(3) . . . . ?
C01G N00K C00Y C00Z -178.70(15) . . . . ?
C01G N00K C00Y C01B 2.0(2) . . . . ?
C01G C02G C02L C01B 1.5(3) . . . . ?
C01I N00C C00Z C00Y -177.43(14) . . . . ?
C01I N00C C00Z C01J 1.0(2) . . . . ?
C01I C01K C02C C01J 0.3(3) . . . . ?
C01M C019 C01T C02I -179.53(18) . . . . ?
C01M C01F C01O C01D 1.0(2) . . . . ?
C01N N00L C017 C018 -174.25(15) . . . . ?
C01N N00L C017 C01E 3.8(2) . . . . ?
C01N C01V C02K C01E 2.2(3) . . . . ?
C01O C01D C022 C02B -0.9(3) . . . . ?
C01O C01D C02D O00M 4.6(2) . . . . ?
C01O C01D C02D O00S -175.19(18) . . . . ?
C01O C01F C01M C019 178.03(15) . . . . ?
C01O C01F C01M C02B -1.5(2) . . . . ?
C01Q C021 C02J C026 -0.3(3) . . . . ?
C01S N00Q C025 C015 178.78(14) . . . . ?
C01S N00Q C025 C02H -1.4(2) . . . . ?
C01S C01X C02E C02H -0.9(3) . . . . ?
C01S C01X C02N O00B 6.4(2) . . . . ?
C01S C01X C02N O00R -173.49(18) . . . . ?
C01T C019 C01M C01F 176.69(17) . . . . ?
C01T C019 C01M C02B -3.8(3) . . . . ?
C01U O00N C033 C039 172.8(3) . . . . ?
C01U O00N C9 C1 88.5(6) . . . . ?
C01U C02A C02I C01T 179.24(18) . . . . ?
C01W N00G C00X C00W 177.72(15) . . . . ?
C01W N00G C00X C01A -1.9(2) . . . . ?
C01X C02E C02H C025 -0.9(3) . . . . ?
C01Z N00H C012 C011 -179.25(16) . . . . ?
C01Z N00H C012 C02P -1.0(3) . . . . ?
C01Z C02M C02W C02P -0.5(4) . . . . ?
C020 C024 C028 C015 -0.2(3) . . . . ?
C022 C01D C01O C01F 0.2(3) . . . . ?
C022 C01D C02D O00M -176.28(16) . . . . ?
C022 C01D C02D O00S 4.0(3) . . . . ?
C023 C020 C024 C028 0.3(3) . . . . ?
C023 C020 C02F O00F -2.8(2) . . . . ?
C023 C020 C02F O00U 177.3(2) . . . . ?
C024 C020 C023 C016 -0.1(3) . . . . ?
C024 C020 C02F O00F 178.50(16) . . . . ?
C024 C020 C02F O00U -1.4(3) . . . . ?
C025 N00Q C01S C01X -0.4(2) . . . . ?
C025 C015 C016 Ru02 4.60(18) . . . . ?
C025 C015 C016 C023 179.87(14) . . . . ?
C025 C015 C028 C024 -179.71(17) . . . . ?
C026 N00I C018 C017 176.62(15) . . . . ?
C026 N00I C018 C01Q -0.5(2) . . . . ?
C027 N00P C019 C01M -179.70(14) . . . . ?
C027 N00P C019 C01T 0.3(2) . . . . ?
C027 C02A C02I C01T 0.1(3) . . . . ?
C028 C015 C016 Ru02 -175.21(13) . . . . ?
C028 C015 C016 C023 0.1(2) . . . . ?
C028 C015 C025 N00Q 177.56(15) . . . . ?
C028 C015 C025 C02H -2.2(3) . . . . ?
C02D O00M C02U C02Z 176.26(17) . . . . ?
C02D C01D C01O C01F 179.32(16) . . . . ?
C02D C01D C022 C02B 179.93(17) . . . . ?
C02E C01X C02N O00B -174.79(17) . . . . ?
C02E C01X C02N O00R 5.3(3) . . . . ?
C02F O00F C030 C034 -179.92(18) . . . . ?
C02F C020 C023 C016 -178.75(16) . . . . ?
C02F C020 C024 C028 178.93(17) . . . . ?
C02N O00B C02T C02Y 171.44(18) . . . . ?
C02N C01X C02E C02H -179.72(18) . . . . ?
C02O N00O C011 C012 -179.25(17) . . . . ?
C02O N00O C011 C01C 0.7(3) . . . . ?
C02T O00B C02N O00R 6.9(3) . . . . ?
C02T O00B C02N C01X -173.00(15) . . . . ?
C02U O00M C02D O00S 0.5(3) . . . . ?
C02U O00M C02D C01D -179.22(15) . . . . ?
C030 O00F C02F O00U -0.1(3) . . . . ?
C030 O00F C02F C020 -179.99(16) . . . . ?
C033 O00N C01U O00D 12.7(4) . . . . ?
C033 O00N C01U C02A -168.5(2) . . . . ?
C9 O00N C01U O00D -7.6(4) . . . . ?
C9 O00N C01U C02A 171.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
