# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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#######################################################################

data_051717a_ying
_database_code_depnum_ccdc_archive 'CCDC 2084830'
loop_
_audit_author_name
_audit_author_address
'Shek-Man Yiu'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28 H32 N4 O2 Ru, Ce N6 O18, 2(C2 H3 N), 1[CH3CN]'
_chemical_formula_sum            'C34 H41 Ce N13 O20 Ru'
_chemical_formula_weight         1192.99
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   11.4188(4)
_cell_length_b                   12.6730(4)
_cell_length_c                   16.9821(5)
_cell_angle_alpha                88.005(2)
_cell_angle_beta                 89.737(3)
_cell_angle_gamma                71.800(3)
_cell_volume                     2333.08(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.6790
_cell_measurement_theta_min      6.8390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16452
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.225
_diffrn_reflns_theta_min         3.674
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8246
_reflns_number_total             8489
_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       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.075
_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)+(0.0699P)²+1.0580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1051
_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:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C17(H17), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C)
;
_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 0.25349(2) 0.84752(2) 0.24369(2) 0.01748(9) Uani 1 1 d . . . . .
O1 O 0.1689(2) 0.8717(2) 0.14547(15) 0.0272(5) Uani 1 1 d . . . . .
O2 O 0.2821(2) 0.9483(2) 0.31621(15) 0.0241(5) Uani 1 1 d . . . . .
N1 N 0.3005(3) 0.6933(3) 0.20133(18) 0.0214(6) Uani 1 1 d . . . . .
N2 N 0.3158(3) 0.7482(3) 0.33953(17) 0.0207(6) Uani 1 1 d . . . . .
N3 N 0.0772(3) 0.8533(2) 0.28368(18) 0.0214(6) Uani 1 1 d . . . . .
N4 N 0.4219(3) 0.8581(3) 0.20038(17) 0.0216(6) Uani 1 1 d . . . . .
C1 C 0.2826(3) 0.6837(3) 0.1243(2) 0.0262(7) Uani 1 1 d . . . . .
C2 C 0.3219(4) 0.5790(4) 0.0930(3) 0.0353(9) Uani 1 1 d . . . . .
H2 H 0.311982 0.570548 0.038298 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3754(4) 0.4874(4) 0.1414(3) 0.0383(10) Uani 1 1 d . . . . .
H3 H 0.404409 0.415734 0.119818 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3873(3) 0.4991(3) 0.2219(3) 0.0312(8) Uani 1 1 d . . . . .
H4 H 0.421428 0.435941 0.255977 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3485(3) 0.6045(3) 0.2508(2) 0.0240(7) Uani 1 1 d . . . . .
C6 C 0.3522(3) 0.6362(3) 0.3327(2) 0.0237(7) Uani 1 1 d . . . . .
C7 C 0.3821(4) 0.5677(4) 0.4000(3) 0.0353(9) Uani 1 1 d . . . . .
H7 H 0.407438 0.489167 0.396578 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3742(4) 0.6161(4) 0.4717(3) 0.0399(10) Uani 1 1 d . . . . .
H8 H 0.391038 0.570469 0.518502 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3421(4) 0.7307(4) 0.4769(2) 0.0351(9) Uani 1 1 d . . . . .
H9 H 0.339728 0.763376 0.526653 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3135(3) 0.7967(3) 0.4087(2) 0.0259(8) Uani 1 1 d . . . . .
C11 C 0.0993(5) 0.7845(5) 0.0414(3) 0.0484(12) Uani 1 1 d . . . . .
H11A H 0.049424 0.756981 0.079128 0.073 Uiso 1 1 calc R U . . .
H11B H 0.124052 0.732893 -0.001735 0.073 Uiso 1 1 calc R U . . .
H11C H 0.050789 0.857954 0.020237 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2144(4) 0.7931(4) 0.0831(2) 0.0292(8) Uani 1 1 d . . . . .
C13 C 0.2977(5) 0.8310(5) 0.0254(3) 0.0462(11) Uani 1 1 d . . . . .
H13A H 0.258257 0.909231 0.009668 0.069 Uiso 1 1 calc R U . . .
H13B H 0.311065 0.785552 -0.021306 0.069 Uiso 1 1 calc R U . . .
H13C H 0.377078 0.822589 0.050886 0.069 Uiso 1 1 calc R U . . .
C14 C 0.1631(4) 0.9842(4) 0.4392(3) 0.0357(9) Uani 1 1 d . . . . .
H14A H 0.143442 1.063992 0.426889 0.054 Uiso 1 1 calc R U . . .
H14B H 0.171006 0.970892 0.496452 0.054 Uiso 1 1 calc R U . . .
H14C H 0.096990 0.957941 0.419493 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2844(3) 0.9216(3) 0.4001(2) 0.0266(8) Uani 1 1 d . . . . .
C16 C 0.3913(4) 0.9541(4) 0.4347(3) 0.0394(10) Uani 1 1 d . . . . .
H16A H 0.466505 0.919857 0.404916 0.059 Uiso 1 1 calc R U . . .
H16B H 0.404092 0.928218 0.490003 0.059 Uiso 1 1 calc R U . . .
H16C H 0.371809 1.035169 0.431389 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0446(4) 0.7651(3) 0.3083(3) 0.0291(8) Uani 1 1 d . . . . .
H17 H 0.104948 0.693758 0.308827 0.035 Uiso 1 1 calc R U . . .
C18 C -0.0727(4) 0.7738(4) 0.3328(3) 0.0344(9) Uani 1 1 d . . . . .
H18 H -0.092514 0.709008 0.349121 0.041 Uiso 1 1 calc R U . . .
C19 C -0.1628(3) 0.8778(3) 0.3336(2) 0.0298(8) Uani 1 1 d . . . . .
C20 C -0.1290(4) 0.9674(3) 0.3071(3) 0.0326(9) Uani 1 1 d . . . . .
H20 H -0.187770 1.039582 0.305968 0.039 Uiso 1 1 calc R U . . .
C21 C -0.0096(4) 0.9535(3) 0.2819(3) 0.0316(8) Uani 1 1 d . . . . .
H21 H 0.011451 1.016528 0.262923 0.038 Uiso 1 1 calc R U . . .
C22 C -0.2906(4) 0.8913(4) 0.3631(3) 0.0440(11) Uani 1 1 d . . . . .
H22A H -0.315380 0.827197 0.348461 0.066 Uiso 1 1 calc R U . . .
H22B H -0.348039 0.959381 0.339465 0.066 Uiso 1 1 calc R U . . .
H22C H -0.291750 0.896176 0.420561 0.066 Uiso 1 1 calc R U . . .
C23 C 0.5288(3) 0.7762(3) 0.2081(2) 0.0243(7) Uani 1 1 d . . . . .
H23 H 0.529171 0.707735 0.232848 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6385(4) 0.7875(3) 0.1814(3) 0.0306(8) Uani 1 1 d . . . . .
H24 H 0.712703 0.727496 0.188603 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6416(4) 0.8858(3) 0.1440(2) 0.0270(8) Uani 1 1 d . . . . .
C26 C 0.5296(4) 0.9709(3) 0.1361(3) 0.0304(8) Uani 1 1 d . . . . .
H26 H 0.526788 1.040065 0.111460 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4228(4) 0.9544(3) 0.1642(2) 0.0283(8) Uani 1 1 d . . . . .
H27 H 0.347198 1.012930 0.157771 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7597(4) 0.9005(4) 0.1135(3) 0.0404(10) Uani 1 1 d . . . . .
H28A H 0.830028 0.841827 0.136519 0.061 Uiso 1 1 calc R U . . .
H28B H 0.764334 0.973245 0.128041 0.061 Uiso 1 1 calc R U . . .
H28C H 0.761666 0.895949 0.055967 0.061 Uiso 1 1 calc R U . . .
Ce1 Ce 0.83714(2) 0.37387(2) 0.24599(2) 0.02071(8) Uani 1 1 d . . . . .
O3 O 0.7477(2) 0.4101(2) 0.10844(16) 0.0285(6) Uani 1 1 d . . . . .
O4 O 0.6597(2) 0.5302(2) 0.19415(16) 0.0281(5) Uani 1 1 d . . . . .
O5 O 0.6024(3) 0.5611(3) 0.07151(18) 0.0363(6) Uani 1 1 d . . . . .
O6 O 0.9824(2) 0.2919(2) 0.13966(17) 0.0300(6) Uani 1 1 d . . . . .
O7 O 1.0251(2) 0.2056(2) 0.25290(17) 0.0310(6) Uani 1 1 d . . . . .
O8 O 1.1330(3) 0.1351(3) 0.1504(2) 0.0508(9) Uani 1 1 d . . . . .
O9 O 0.8050(2) 0.2031(2) 0.19168(17) 0.0296(6) Uani 1 1 d . . . . .
O10 O 0.6452(3) 0.3236(2) 0.23787(18) 0.0320(6) Uani 1 1 d . . . . .
O11 O 0.6276(3) 0.1733(3) 0.1884(2) 0.0505(9) Uani 1 1 d . . . . .
O12 O 0.6803(3) 0.4600(2) 0.34733(17) 0.0326(6) Uani 1 1 d . . . . .
O13 O 0.8033(3) 0.5536(2) 0.31630(17) 0.0320(6) Uani 1 1 d . . . . .
O14 O 0.6505(4) 0.6228(3) 0.3962(2) 0.0550(9) Uani 1 1 d . . . . .
O15 O 1.0293(3) 0.4262(3) 0.25512(18) 0.0347(6) Uani 1 1 d . . . . .
O16 O 0.8992(3) 0.5202(2) 0.16906(17) 0.0306(6) Uani 1 1 d . . . . .
O17 O 1.0702(3) 0.5581(3) 0.1857(2) 0.0500(9) Uani 1 1 d . . . . .
O18 O 0.8250(3) 0.2351(2) 0.35197(17) 0.0328(6) Uani 1 1 d . . . . .
O19 O 0.9333(3) 0.3425(3) 0.37669(18) 0.0357(6) Uani 1 1 d . . . . .
O20 O 0.9265(3) 0.2137(3) 0.46293(19) 0.0443(8) Uani 1 1 d . . . . .
N5 N 0.6669(3) 0.5029(3) 0.12247(19) 0.0241(6) Uani 1 1 d . . . . .
N6 N 1.0503(3) 0.2080(3) 0.1801(2) 0.0298(7) Uani 1 1 d . . . . .
N7 N 0.6900(3) 0.2317(3) 0.2052(2) 0.0299(7) Uani 1 1 d . . . . .
N8 N 0.7099(3) 0.5482(3) 0.3552(2) 0.0334(7) Uani 1 1 d . . . . .
N9 N 1.0032(3) 0.5037(3) 0.2029(2) 0.0303(7) Uani 1 1 d . . . . .
N10 N 0.8967(3) 0.2615(3) 0.4003(2) 0.0311(7) Uani 1 1 d . . . . .
N11 N 0.4707(9) 1.2353(10) 0.3822(4) 0.135(4) Uani 1 1 d . . . . .
C29 C 0.4057(6) 1.2291(6) 0.3348(4) 0.0618(16) Uani 1 1 d . . . . .
C30 C 0.3258(6) 1.2208(6) 0.2722(4) 0.0633(16) Uani 1 1 d . . . . .
H30A H 0.370524 1.212395 0.222278 0.095 Uiso 1 1 calc R U . . .
H30B H 0.254345 1.288234 0.269033 0.095 Uiso 1 1 calc R U . . .
H30C H 0.297696 1.156023 0.282523 0.095 Uiso 1 1 calc R U . . .
N12 N 0.3591(7) 0.2260(5) 0.0595(4) 0.085(2) Uani 1 1 d . . . . .
C31 C 0.2692(6) 0.2906(5) 0.0392(3) 0.0558(15) Uani 1 1 d . . . . .
C32 C 0.1561(6) 0.3729(6) 0.0129(3) 0.0606(15) Uani 1 1 d . . . . .
H32A H 0.085607 0.354394 0.035637 0.091 Uiso 1 1 calc R U . . .
H32B H 0.150934 0.373755 -0.044732 0.091 Uiso 1 1 calc R U . . .
H32C H 0.155004 0.446275 0.029892 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 1.898(3) . ?
Ru1 O2 1.905(2) . ?
Ru1 N1 2.016(3) . ?
Ru1 N2 2.012(3) . ?
Ru1 N3 2.102(3) . ?
Ru1 N4 2.098(3) . ?
O1 C12 1.459(5) . ?
O2 C15 1.452(5) . ?
N1 C1 1.341(5) . ?
N1 C5 1.351(5) . ?
N2 C6 1.358(5) . ?
N2 C10 1.341(5) . ?
N3 C17 1.337(5) . ?
N3 C21 1.344(5) . ?
N4 C23 1.336(5) . ?
N4 C27 1.350(5) . ?
C1 C2 1.385(6) . ?
C1 C12 1.510(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(6) . ?
C5 C6 1.465(5) . ?
C6 C7 1.388(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(6) . ?
C10 C15 1.515(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.531(5) . ?
C12 C13 1.530(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.527(5) . ?
C15 C16 1.531(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(6) . ?
C19 C20 1.371(6) . ?
C19 C22 1.501(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.377(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(6) . ?
C25 C26 1.395(6) . ?
C25 C28 1.506(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(6) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Ce1 O3 2.523(3) . ?
Ce1 O4 2.489(3) . ?
Ce1 O6 2.473(3) . ?
Ce1 O7 2.509(3) . ?
Ce1 O9 2.511(3) . ?
Ce1 O10 2.471(3) . ?
Ce1 O12 2.498(3) . ?
Ce1 O13 2.529(3) . ?
Ce1 O15 2.490(3) . ?
Ce1 O16 2.508(3) . ?
Ce1 O18 2.506(3) . ?
Ce1 O19 2.445(3) . ?
O3 N5 1.277(4) . ?
O4 N5 1.272(4) . ?
O5 N5 1.207(4) . ?
O6 N6 1.281(4) . ?
O7 N6 1.270(5) . ?
O8 N6 1.218(5) . ?
O9 N7 1.270(4) . ?
O10 N7 1.264(5) . ?
O11 N7 1.217(5) . ?
O12 N8 1.276(5) . ?
O13 N8 1.270(5) . ?
O14 N8 1.217(5) . ?
O15 N9 1.264(5) . ?
O16 N9 1.276(5) . ?
O17 N9 1.208(5) . ?
O18 N10 1.285(5) . ?
O19 N10 1.276(5) . ?
O20 N10 1.202(5) . ?
N11 C29 1.119(8) . ?
C29 C30 1.432(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N12 C31 1.141(9) . ?
C31 C32 1.444(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
O1 Ru1 O2 131.61(12) . . ?
O1 Ru1 N1 77.50(12) . . ?
O1 Ru1 N2 148.67(12) . . ?
O1 Ru1 N3 80.84(12) . . ?
O1 Ru1 N4 96.83(12) . . ?
O2 Ru1 N1 149.42(12) . . ?
O2 Ru1 N2 77.80(12) . . ?
O2 Ru1 N3 97.16(11) . . ?
O2 Ru1 N4 80.53(11) . . ?
N1 Ru1 N3 96.93(12) . . ?
N1 Ru1 N4 87.49(12) . . ?
N2 Ru1 N1 76.49(12) . . ?
N2 Ru1 N3 85.25(12) . . ?
N2 Ru1 N4 99.17(11) . . ?
N4 Ru1 N3 174.40(12) . . ?
C12 O1 Ru1 119.3(2) . . ?
C15 O2 Ru1 119.4(2) . . ?
C1 N1 Ru1 117.8(3) . . ?
C1 N1 C5 122.8(3) . . ?
C5 N1 Ru1 119.4(2) . . ?
C6 N2 Ru1 119.4(2) . . ?
C10 N2 Ru1 117.7(3) . . ?
C10 N2 C6 122.8(3) . . ?
C17 N3 Ru1 125.0(3) . . ?
C17 N3 C21 118.1(3) . . ?
C21 N3 Ru1 116.9(2) . . ?
C23 N4 Ru1 123.9(2) . . ?
C23 N4 C27 118.1(3) . . ?
C27 N4 Ru1 118.0(2) . . ?
N1 C1 C2 118.7(4) . . ?
N1 C1 C12 113.0(3) . . ?
C2 C1 C12 128.2(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 120.0(4) . . ?
N1 C5 C6 112.4(3) . . ?
C4 C5 C6 127.6(4) . . ?
N2 C6 C5 112.1(3) . . ?
N2 C6 C7 119.4(4) . . ?
C7 C6 C5 128.4(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 119.0(4) . . ?
N2 C10 C15 113.0(3) . . ?
C9 C10 C15 127.9(4) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
O1 C12 C1 105.9(3) . . ?
O1 C12 C11 105.6(3) . . ?
O1 C12 C13 112.2(4) . . ?
C1 C12 C11 110.2(4) . . ?
C1 C12 C13 111.5(4) . . ?
C13 C12 C11 111.1(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
O2 C15 C10 106.5(3) . . ?
O2 C15 C14 111.6(3) . . ?
O2 C15 C16 106.4(3) . . ?
C10 C15 C14 112.5(3) . . ?
C10 C15 C16 108.9(3) . . ?
C14 C15 C16 110.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17 118.8 . . ?
N3 C17 C18 122.5(4) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C22 121.7(4) . . ?
C20 C19 C18 117.0(4) . . ?
C20 C19 C22 121.3(4) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
N3 C21 C20 121.9(4) . . ?
N3 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23 118.8 . . ?
N4 C23 C24 122.4(4) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 116.7(3) . . ?
C24 C25 C28 121.9(4) . . ?
C26 C25 C28 121.4(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.0 . . ?
N4 C27 C26 122.4(4) . . ?
N4 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 Ce1 O13 111.10(9) . . ?
O4 Ce1 O3 50.85(9) . . ?
O4 Ce1 O7 161.94(9) . . ?
O4 Ce1 O9 104.59(9) . . ?
O4 Ce1 O12 65.75(9) . . ?
O4 Ce1 O13 65.94(9) . . ?
O4 Ce1 O15 112.29(9) . . ?
O4 Ce1 O16 66.23(9) . . ?
O4 Ce1 O18 125.24(9) . . ?
O6 Ce1 O3 64.75(9) . . ?
O6 Ce1 O4 111.22(9) . . ?
O6 Ce1 O7 51.36(9) . . ?
O6 Ce1 O9 66.61(9) . . ?
O6 Ce1 O12 176.57(9) . . ?
O6 Ce1 O13 130.11(9) . . ?
O6 Ce1 O15 68.69(10) . . ?
O6 Ce1 O16 68.70(9) . . ?
O6 Ce1 O18 113.37(9) . . ?
O7 Ce1 O3 111.37(9) . . ?
O7 Ce1 O9 66.01(9) . . ?
O7 Ce1 O13 127.13(10) . . ?
O9 Ce1 O3 68.29(9) . . ?
O9 Ce1 O13 162.30(9) . . ?
O10 Ce1 O3 69.04(10) . . ?
O10 Ce1 O4 67.36(9) . . ?
O10 Ce1 O6 111.92(10) . . ?
O10 Ce1 O7 112.01(9) . . ?
O10 Ce1 O9 51.01(9) . . ?
O10 Ce1 O12 65.69(10) . . ?
O10 Ce1 O13 111.58(9) . . ?
O10 Ce1 O15 179.36(9) . . ?
O10 Ce1 O16 129.35(10) . . ?
O10 Ce1 O18 67.64(10) . . ?
O12 Ce1 O3 111.84(9) . . ?
O12 Ce1 O7 131.48(10) . . ?
O12 Ce1 O9 112.15(9) . . ?
O12 Ce1 O13 50.78(9) . . ?
O12 Ce1 O16 110.66(9) . . ?
O12 Ce1 O18 68.35(10) . . ?
O15 Ce1 O3 111.20(10) . . ?
O15 Ce1 O7 68.50(9) . . ?
O15 Ce1 O9 129.62(9) . . ?
O15 Ce1 O12 113.70(10) . . ?
O15 Ce1 O13 67.78(10) . . ?
O15 Ce1 O16 50.56(10) . . ?
O15 Ce1 O18 112.37(10) . . ?
O16 Ce1 O3 66.57(9) . . ?
O16 Ce1 O7 105.91(9) . . ?
O16 Ce1 O9 126.22(9) . . ?
O16 Ce1 O13 65.31(9) . . ?
O18 Ce1 O3 131.20(10) . . ?
O18 Ce1 O7 67.02(9) . . ?
O18 Ce1 O9 67.49(10) . . ?
O18 Ce1 O13 104.84(9) . . ?
O18 Ce1 O16 161.96(10) . . ?
O19 Ce1 O3 176.77(9) . . ?
O19 Ce1 O4 129.81(10) . . ?
O19 Ce1 O6 113.20(10) . . ?
O19 Ce1 O7 67.74(10) . . ?
O19 Ce1 O9 113.52(10) . . ?
O19 Ce1 O10 114.19(10) . . ?
O19 Ce1 O12 70.22(11) . . ?
O19 Ce1 O13 68.06(10) . . ?
O19 Ce1 O15 65.57(10) . . ?
O19 Ce1 O16 110.51(10) . . ?
O19 Ce1 O18 51.64(10) . . ?
N5 O3 Ce1 96.0(2) . . ?
N5 O4 Ce1 97.7(2) . . ?
N6 O6 Ce1 97.0(2) . . ?
N6 O7 Ce1 95.7(2) . . ?
N7 O9 Ce1 95.6(2) . . ?
N7 O10 Ce1 97.7(2) . . ?
N8 O12 Ce1 97.3(2) . . ?
N8 O13 Ce1 96.0(2) . . ?
N9 O15 Ce1 98.2(2) . . ?
N9 O16 Ce1 96.9(2) . . ?
N10 O18 Ce1 95.1(2) . . ?
N10 O19 Ce1 98.3(2) . . ?
O3 N5 Ce1 58.48(17) . . ?
O4 N5 Ce1 56.90(17) . . ?
O4 N5 O3 115.2(3) . . ?
O5 N5 Ce1 175.1(3) . . ?
O5 N5 O3 122.6(3) . . ?
O5 N5 O4 122.2(3) . . ?
O6 N6 Ce1 57.16(17) . . ?
O7 N6 Ce1 58.70(17) . . ?
O7 N6 O6 115.6(3) . . ?
O8 N6 Ce1 175.1(3) . . ?
O8 N6 O6 122.1(4) . . ?
O8 N6 O7 122.3(4) . . ?
O9 N7 Ce1 58.79(17) . . ?
O10 N7 Ce1 56.94(18) . . ?
O10 N7 O9 115.7(3) . . ?
O11 N7 Ce1 179.3(3) . . ?
O11 N7 O9 121.9(3) . . ?
O11 N7 O10 122.4(3) . . ?
O12 N8 Ce1 57.23(18) . . ?
O13 N8 Ce1 58.61(18) . . ?
O13 N8 O12 115.7(3) . . ?
O14 N8 Ce1 175.2(3) . . ?
O14 N8 O12 121.7(4) . . ?
O14 N8 O13 122.6(4) . . ?
O15 N9 Ce1 56.71(18) . . ?
O15 N9 O16 114.3(3) . . ?
O16 N9 Ce1 57.63(17) . . ?
O17 N9 Ce1 179.2(3) . . ?
O17 N9 O15 123.5(4) . . ?
O17 N9 O16 122.2(4) . . ?
O18 N10 Ce1 58.85(18) . . ?
O19 N10 Ce1 56.06(18) . . ?
O19 N10 O18 114.8(3) . . ?
O20 N10 Ce1 177.2(3) . . ?
O20 N10 O18 122.5(4) . . ?
O20 N10 O19 122.6(4) . . ?
N11 C29 C30 178.1(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N12 C31 C32 179.4(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 O1 C12 C1 26.3(4) . . . . ?
Ru1 O1 C12 C11 143.2(3) . . . . ?
Ru1 O1 C12 C13 -95.6(4) . . . . ?
Ru1 O2 C15 C10 22.5(3) . . . . ?
Ru1 O2 C15 C14 -100.7(3) . . . . ?
Ru1 O2 C15 C16 138.5(3) . . . . ?
Ru1 N1 C1 C2 175.7(3) . . . . ?
Ru1 N1 C1 C12 -6.9(4) . . . . ?
Ru1 N1 C5 C4 -176.4(3) . . . . ?
Ru1 N1 C5 C6 3.5(4) . . . . ?
Ru1 N2 C6 C5 4.5(4) . . . . ?
Ru1 N2 C6 C7 -172.9(3) . . . . ?
Ru1 N2 C10 C9 172.6(3) . . . . ?
Ru1 N2 C10 C15 -10.2(4) . . . . ?
Ru1 N3 C17 C18 -179.0(3) . . . . ?
Ru1 N3 C21 C20 -179.8(3) . . . . ?
Ru1 N4 C23 C24 -177.6(3) . . . . ?
Ru1 N4 C27 C26 177.7(3) . . . . ?
O2 Ru1 O1 C12 145.1(2) . . . . ?
N1 Ru1 O1 C12 -24.2(3) . . . . ?
N1 C1 C2 C3 1.6(6) . . . . ?
N1 C1 C12 O1 -10.8(4) . . . . ?
N1 C1 C12 C11 -124.5(4) . . . . ?
N1 C1 C12 C13 111.6(4) . . . . ?
N1 C5 C6 N2 -4.9(4) . . . . ?
N1 C5 C6 C7 172.1(4) . . . . ?
N2 Ru1 O1 C12 -58.6(4) . . . . ?
N2 C6 C7 C8 -0.3(6) . . . . ?
N2 C10 C15 O2 -6.6(4) . . . . ?
N2 C10 C15 C14 116.0(4) . . . . ?
N2 C10 C15 C16 -121.0(3) . . . . ?
N3 Ru1 O1 C12 -123.4(3) . . . . ?
N3 C17 C18 C19 -0.9(7) . . . . ?
N4 Ru1 O1 C12 61.7(3) . . . . ?
N4 C23 C24 C25 -0.8(6) . . . . ?
C1 N1 C5 C4 3.5(5) . . . . ?
C1 N1 C5 C6 -176.7(3) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C2 C1 C12 O1 166.4(4) . . . . ?
C2 C1 C12 C11 52.6(5) . . . . ?
C2 C1 C12 C13 -71.3(5) . . . . ?
C2 C3 C4 C5 -2.3(6) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C3 C4 C5 C6 -180.0(4) . . . . ?
C4 C5 C6 N2 174.9(3) . . . . ?
C4 C5 C6 C7 -8.0(6) . . . . ?
C5 N1 C1 C2 -4.2(5) . . . . ?
C5 N1 C1 C12 173.2(3) . . . . ?
C5 C6 C7 C8 -177.2(4) . . . . ?
C6 N2 C10 C9 -4.1(5) . . . . ?
C6 N2 C10 C15 173.1(3) . . . . ?
C6 C7 C8 C9 -2.6(6) . . . . ?
C7 C8 C9 C10 2.3(6) . . . . ?
C8 C9 C10 N2 1.1(6) . . . . ?
C8 C9 C10 C15 -175.7(4) . . . . ?
C9 C10 C15 O2 170.3(4) . . . . ?
C9 C10 C15 C14 -67.1(5) . . . . ?
C9 C10 C15 C16 56.0(5) . . . . ?
C10 N2 C6 C5 -178.9(3) . . . . ?
C10 N2 C6 C7 3.7(5) . . . . ?
C12 C1 C2 C3 -175.4(4) . . . . ?
C17 N3 C21 C20 2.1(6) . . . . ?
C17 C18 C19 C20 1.8(6) . . . . ?
C17 C18 C19 C22 -177.4(4) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C19 C20 C21 N3 -1.1(7) . . . . ?
C21 N3 C17 C18 -1.1(6) . . . . ?
C22 C19 C20 C21 178.4(4) . . . . ?
C23 N4 C27 C26 -0.8(6) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C23 C24 C25 C28 -179.4(4) . . . . ?
C24 C25 C26 C27 -0.6(6) . . . . ?
C25 C26 C27 N4 0.7(6) . . . . ?
C27 N4 C23 C24 0.8(6) . . . . ?
C28 C25 C26 C27 179.4(4) . . . . ?
Ce1 O3 N5 O4 -5.2(3) . . . . ?
Ce1 O3 N5 O5 174.3(3) . . . . ?
Ce1 O4 N5 O3 5.3(3) . . . . ?
Ce1 O4 N5 O5 -174.2(3) . . . . ?
Ce1 O6 N6 O7 -5.3(3) . . . . ?
Ce1 O6 N6 O8 174.3(3) . . . . ?
Ce1 O7 N6 O6 5.2(3) . . . . ?
Ce1 O7 N6 O8 -174.3(3) . . . . ?
Ce1 O9 N7 O10 -0.9(3) . . . . ?
Ce1 O9 N7 O11 179.9(4) . . . . ?
Ce1 O10 N7 O9 0.9(3) . . . . ?
Ce1 O10 N7 O11 -179.9(4) . . . . ?
Ce1 O12 N8 O13 -4.1(4) . . . . ?
Ce1 O12 N8 O14 174.5(4) . . . . ?
Ce1 O13 N8 O12 4.0(4) . . . . ?
Ce1 O13 N8 O14 -174.5(4) . . . . ?
Ce1 O15 N9 O16 -1.1(3) . . . . ?
Ce1 O15 N9 O17 179.0(4) . . . . ?
Ce1 O16 N9 O15 1.1(3) . . . . ?
Ce1 O16 N9 O17 -179.0(3) . . . . ?
Ce1 O18 N10 O19 3.2(3) . . . . ?
Ce1 O18 N10 O20 -177.1(3) . . . . ?
Ce1 O19 N10 O18 -3.3(3) . . . . ?
Ce1 O19 N10 O20 177.0(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 38 electrons were 
found in a volume of 175Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH3CN] per Asymmetric Unit 
which account for 44 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.057 0.027 0.092 9.5 0.0 ?
2 0.057 -0.027 0.908 9.5 0.0 ?
3 0.000 0.500 0.500 154.6 38.3 '2 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_050517a_ying
_database_code_depnum_ccdc_archive 'CCDC 2084831'
loop_
_audit_author_name
_audit_author_address
'Shek-Man Yiu '
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H33 N5 O3 Ru, 2(F6 P), 2(H2 O)'
_chemical_formula_sum            'C28 H37 F12 N5 O5 P2 Ru'
_chemical_formula_weight         914.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5197(4)
_cell_length_b                   11.3197(5)
_cell_length_c                   15.7798(6)
_cell_angle_alpha                86.519(3)
_cell_angle_beta                 80.554(3)
_cell_angle_gamma                74.566(3)
_cell_volume                     1786.45(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7100
_cell_measurement_theta_min      6.1650
_cell_measurement_theta_max      71.5700

_exptl_crystal_description       irregular
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    5.392
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_reflns_number            12680
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.052
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6460
_reflns_number_gt                6135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+15.5114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6460
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1915
_refine_ls_wR_factor_gt          0.1901
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.66736(5) 0.82616(4) 0.21488(3) 0.02339(17) Uani 1 1 d . . . . .
O1 O 0.5741(6) 0.9059(5) 0.0527(3) 0.0454(13) Uani 1 1 d . . . . .
O2 O 0.4349(6) 1.0700(5) 0.1931(4) 0.0431(13) Uani 1 1 d . . . . .
H2 H 0.484872 1.022989 0.155072 0.065 Uiso 1 1 calc R U . . .
O3 O 0.7450(5) 0.6568(4) 0.1688(3) 0.0293(10) Uani 1 1 d . . . . .
N1 N 0.6083(6) 0.8834(5) 0.1182(4) 0.0301(12) Uani 1 1 d . . . . .
N2 N 0.6184(5) 0.9761(5) 0.3073(3) 0.0231(11) Uani 1 1 d . . . . .
N3 N 0.7398(5) 0.7388(5) 0.3184(3) 0.0236(11) Uani 1 1 d . . . . .
N4 N 0.8558(6) 0.8565(5) 0.1709(4) 0.0290(12) Uani 1 1 d . . . . .
N5 N 0.4873(5) 0.7791(5) 0.2614(3) 0.0243(11) Uani 1 1 d . . . . .
C1 C 0.5612(7) 1.0986(6) 0.2999(4) 0.0288(14) Uani 1 1 d . . . . .
C2 C 0.5577(8) 1.1778(6) 0.3651(5) 0.0379(17) Uani 1 1 d . . . . .
H2A H 0.518338 1.262963 0.358342 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6090(8) 1.1361(7) 0.4377(5) 0.0385(17) Uani 1 1 d . . . . .
H3 H 0.608298 1.191459 0.480855 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6626(7) 1.0115(6) 0.4481(5) 0.0325(15) Uani 1 1 d . . . . .
H4 H 0.697558 0.979448 0.499015 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6643(6) 0.9347(6) 0.3832(4) 0.0234(12) Uani 1 1 d . . . . .
C6 C 0.7237(6) 0.8007(6) 0.3911(4) 0.0248(13) Uani 1 1 d . . . . .
C7 C 0.7632(7) 0.7400(6) 0.4640(5) 0.0297(14) Uani 1 1 d . . . . .
H7 H 0.749790 0.782554 0.516193 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8234(7) 0.6147(6) 0.4600(5) 0.0297(14) Uani 1 1 d . . . . .
H8 H 0.851848 0.571383 0.509934 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8423(7) 0.5528(6) 0.3847(5) 0.0321(15) Uani 1 1 d . . . . .
H9 H 0.884741 0.467504 0.382011 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7984(6) 0.6170(6) 0.3128(4) 0.0272(13) Uani 1 1 d . . . . .
C11 C 0.6179(10) 1.1628(8) 0.1489(5) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.681893 1.082364 0.139859 0.079 Uiso 1 1 calc R U . . .
H11B H 0.662494 1.220876 0.166682 0.079 Uiso 1 1 calc R U . . .
H11C H 0.583444 1.192228 0.095293 0.079 Uiso 1 1 calc R U . . .
C12 C 0.5045(8) 1.1520(7) 0.2177(5) 0.0386(17) Uani 1 1 d . . . . .
C13 C 0.4044(10) 1.2780(7) 0.2329(6) 0.050(2) Uani 1 1 d . . . . .
H13A H 0.365267 1.306036 0.180667 0.076 Uiso 1 1 calc R U . . .
H13B H 0.450476 1.336838 0.247565 0.076 Uiso 1 1 calc R U . . .
H13C H 0.333490 1.271369 0.280325 0.076 Uiso 1 1 calc R U . . .
C14 C 0.9617(9) 0.5243(10) 0.1872(6) 0.059(3) Uani 1 1 d . . . . .
H14A H 0.972426 0.489797 0.130158 0.088 Uiso 1 1 calc R U . . .
H14B H 1.009242 0.462478 0.225110 0.088 Uiso 1 1 calc R U . . .
H14C H 0.998434 0.595891 0.182239 0.088 Uiso 1 1 calc R U . . .
C15 C 0.8125(7) 0.5634(6) 0.2247(5) 0.0344(16) Uani 1 1 d . . . . .
C16 C 0.7507(11) 0.4547(7) 0.2316(6) 0.055(2) Uani 1 1 d . . . . .
H16A H 0.656274 0.481656 0.256631 0.082 Uiso 1 1 calc R U . . .
H16B H 0.797636 0.390516 0.268400 0.082 Uiso 1 1 calc R U . . .
H16C H 0.758591 0.422291 0.174270 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9222(7) 0.9073(6) 0.2184(5) 0.0312(14) Uani 1 1 d . . . . .
H17 H 0.878743 0.937100 0.273474 0.037 Uiso 1 1 calc R U . . .
C18 C 1.0499(8) 0.9182(7) 0.1910(5) 0.0379(17) Uani 1 1 d . . . . .
H18 H 1.092765 0.952845 0.227818 0.045 Uiso 1 1 calc R U . . .
C19 C 1.1157(8) 0.8795(7) 0.1112(5) 0.0394(17) Uani 1 1 d . . . . .
C20 C 1.0464(9) 0.8303(9) 0.0607(6) 0.052(2) Uani 1 1 d . . . . .
H20 H 1.087360 0.802319 0.004734 0.062 Uiso 1 1 calc R U . . .
C21 C 0.9195(8) 0.8220(9) 0.0915(5) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.873870 0.790225 0.054868 0.055 Uiso 1 1 calc R U . . .
C22 C 1.2566(9) 0.8874(9) 0.0806(6) 0.052(2) Uani 1 1 d . . . . .
H22A H 1.311633 0.807380 0.059534 0.079 Uiso 1 1 calc R U . . .
H22B H 1.293011 0.911243 0.128311 0.079 Uiso 1 1 calc R U . . .
H22C H 1.256906 0.948726 0.034022 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3969(7) 0.8384(6) 0.3246(5) 0.0313(15) Uani 1 1 d . . . . .
H23 H 0.411868 0.908014 0.348034 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2832(7) 0.8030(7) 0.3573(5) 0.0338(15) Uani 1 1 d . . . . .
H24 H 0.222872 0.846350 0.403547 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2560(7) 0.7032(6) 0.3226(5) 0.0304(15) Uani 1 1 d . . . . .
C26 C 0.3457(8) 0.6461(7) 0.2551(5) 0.0369(16) Uani 1 1 d . . . . .
H26 H 0.329741 0.579593 0.228353 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4607(7) 0.6853(6) 0.2252(5) 0.0307(14) Uani 1 1 d . . . . .
H27 H 0.521763 0.644627 0.178214 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1345(8) 0.6603(8) 0.3596(6) 0.0444(19) Uani 1 1 d . . . . .
H28A H 0.141119 0.631110 0.418822 0.067 Uiso 1 1 calc R U . . .
H28B H 0.128664 0.593342 0.325023 0.067 Uiso 1 1 calc R U . . .
H28C H 0.054418 0.728437 0.358913 0.067 Uiso 1 1 calc R U . . .
P1 P 0.0296(2) 0.16337(18) 0.37643(13) 0.0392(5) Uani 1 1 d . . . . .
F1 F 0.0719(6) 0.2886(4) 0.3794(4) 0.0582(14) Uani 1 1 d . . . . .
F2 F -0.0079(6) 0.0371(5) 0.3713(3) 0.0582(13) Uani 1 1 d . . . . .
F3 F 0.0360(8) 0.1402(6) 0.4744(4) 0.081(2) Uani 1 1 d . . . . .
F4 F 0.0241(10) 0.1878(7) 0.2777(4) 0.103(3) Uani 1 1 d . . . . .
F5 F 0.1831(6) 0.0950(6) 0.3567(6) 0.101(3) Uani 1 1 d . . . . .
F6 F -0.1219(6) 0.2355(6) 0.3969(6) 0.097(2) Uani 1 1 d . . . . .
P2 P 0.500000 0.500000 0.000000 0.0442(7) Uani 1 2 d S . P . .
F7 F 0.3553(7) 0.5332(7) 0.0546(5) 0.090(2) Uani 1 1 d . . . . .
F8 F 0.5590(9) 0.4582(6) 0.0848(4) 0.091(2) Uani 1 1 d . . . . .
F9 F 0.5129(6) 0.6347(4) 0.0129(3) 0.0601(14) Uani 1 1 d . . . . .
P3 P 0.500000 0.500000 0.500000 0.0307(5) Uani 1 2 d S . P . .
F10 F 0.4241(5) 0.4598(4) 0.4312(3) 0.0503(12) Uani 1 1 d . . . . .
F11 F 0.5290(4) 0.6095(4) 0.4366(3) 0.0432(11) Uani 1 1 d . . . . .
F12 F 0.6363(5) 0.4104(4) 0.4577(4) 0.0514(12) Uani 1 1 d . . . . .
O4 O 0.7923(8) 0.8210(7) 0.8804(5) 0.074(2) Uani 1 1 d G . . . .
H4A H 0.864808 0.795351 0.843797 0.111 Uiso 1 1 d G U . . .
H4B H 0.787657 0.765851 0.920813 0.111 Uiso 1 1 d G U . . .
O5 O 0.8103(8) 0.6191(8) 0.9920(4) 0.0672(19) Uani 1 1 d G . . . .
H5A H 0.809334 0.617333 1.047238 0.101 Uiso 1 1 d G U . . .
H5B H 0.752962 0.582087 0.980065 0.101 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.763(6) . ?
Ru1 O3 2.003(4) . ?
Ru1 N3 2.010(5) . ?
Ru1 N4 2.101(6) . ?
Ru1 N5 2.107(5) . ?
Ru1 N2 2.205(5) . ?
O1 N1 1.142(8) . ?
O2 C12 1.430(10) . ?
O2 H2 0.8400 . ?
O3 C15 1.448(8) . ?
N2 C1 1.363(8) . ?
N2 C5 1.375(8) . ?
N3 C6 1.344(9) . ?
N3 C10 1.354(8) . ?
N4 C17 1.348(9) . ?
N4 C21 1.348(10) . ?
N5 C23 1.335(9) . ?
N5 C27 1.348(8) . ?
C1 C2 1.395(10) . ?
C1 C12 1.540(10) . ?
C2 C3 1.353(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.484(9) . ?
C6 C7 1.371(9) . ?
C7 C8 1.392(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(10) . ?
C9 H9 0.9500 . ?
C10 C15 1.519(10) . ?
C11 C12 1.501(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.536(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.538(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.528(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.377(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(12) . ?
C19 C22 1.507(11) . ?
C20 C21 1.369(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.373(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(11) . ?
C25 C28 1.504(10) . ?
C26 C27 1.399(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
P1 F3 1.562(6) . ?
P1 F4 1.573(6) . ?
P1 F6 1.575(6) . ?
P1 F5 1.582(6) . ?
P1 F2 1.590(5) . ?
P1 F1 1.600(5) . ?
P2 F8 1.562(6) . ?
P2 F8 1.562(6) 2_665 ?
P2 F7 1.582(7) . ?
P2 F7 1.582(7) 2_665 ?
P2 F9 1.594(5) . ?
P2 F9 1.594(5) 2_665 ?
P3 F12 1.588(4) 2_666 ?
P3 F12 1.588(4) . ?
P3 F10 1.600(5) . ?
P3 F10 1.600(5) 2_666 ?
P3 F11 1.606(4) 2_666 ?
P3 F11 1.606(4) . ?
O4 H4A 0.8699 . ?
O4 H4B 0.8700 . ?
O5 H5A 0.8698 . ?
O5 H5B 0.8701 . ?

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 O3 92.7(2) . . ?
N1 Ru1 N3 172.4(2) . . ?
O3 Ru1 N3 79.9(2) . . ?
N1 Ru1 N4 92.3(2) . . ?
O3 Ru1 N4 86.4(2) . . ?
N3 Ru1 N4 88.6(2) . . ?
N1 Ru1 N5 90.8(2) . . ?
O3 Ru1 N5 89.3(2) . . ?
N3 Ru1 N5 87.8(2) . . ?
N4 Ru1 N5 174.8(2) . . ?
N1 Ru1 N2 109.4(2) . . ?
O3 Ru1 N2 157.88(19) . . ?
N3 Ru1 N2 78.0(2) . . ?
N4 Ru1 N2 91.4(2) . . ?
N5 Ru1 N2 91.6(2) . . ?
C12 O2 H2 109.5 . . ?
C15 O3 Ru1 117.7(4) . . ?
O1 N1 Ru1 171.6(6) . . ?
C1 N2 C5 117.0(5) . . ?
C1 N2 Ru1 131.9(4) . . ?
C5 N2 Ru1 110.9(4) . . ?
C6 N3 C10 122.5(6) . . ?
C6 N3 Ru1 119.7(4) . . ?
C10 N3 Ru1 117.8(4) . . ?
C17 N4 C21 115.7(6) . . ?
C17 N4 Ru1 124.1(5) . . ?
C21 N4 Ru1 120.2(5) . . ?
C23 N5 C27 117.9(6) . . ?
C23 N5 Ru1 123.3(4) . . ?
C27 N5 Ru1 118.8(5) . . ?
N2 C1 C2 120.5(6) . . ?
N2 C1 C12 120.3(6) . . ?
C2 C1 C12 119.1(6) . . ?
C3 C2 C1 121.6(7) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N2 C5 C4 123.2(6) . . ?
N2 C5 C6 116.4(5) . . ?
C4 C5 C6 120.4(6) . . ?
N3 C6 C7 120.1(6) . . ?
N3 C6 C5 114.5(6) . . ?
C7 C6 C5 125.4(6) . . ?
C6 C7 C8 118.5(7) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 118.9(6) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N3 C10 C9 119.2(6) . . ?
N3 C10 C15 115.2(6) . . ?
C9 C10 C15 125.7(6) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C11 111.1(7) . . ?
O2 C12 C13 107.8(7) . . ?
C11 C12 C13 109.8(7) . . ?
O2 C12 C1 107.5(6) . . ?
C11 C12 C1 108.8(7) . . ?
C13 C12 C1 111.8(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C10 109.1(5) . . ?
O3 C15 C16 109.3(6) . . ?
C10 C15 C16 110.3(7) . . ?
O3 C15 C14 108.5(7) . . ?
C10 C15 C14 108.5(6) . . ?
C16 C15 C14 111.1(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 123.3(7) . . ?
N4 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 116.5(7) . . ?
C18 C19 C22 121.7(8) . . ?
C20 C19 C22 121.8(8) . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N4 C21 C20 123.6(8) . . ?
N4 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 122.8(7) . . ?
N5 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 120.2(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 117.0(6) . . ?
C26 C25 C28 122.1(7) . . ?
C24 C25 C28 120.9(7) . . ?
C25 C26 C27 120.3(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
N5 C27 C26 121.8(7) . . ?
N5 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F3 P1 F4 179.4(4) . . ?
F3 P1 F6 90.6(5) . . ?
F4 P1 F6 89.6(5) . . ?
F3 P1 F5 89.0(5) . . ?
F4 P1 F5 90.8(5) . . ?
F6 P1 F5 178.0(4) . . ?
F3 P1 F2 90.2(3) . . ?
F4 P1 F2 90.4(3) . . ?
F6 P1 F2 91.7(4) . . ?
F5 P1 F2 90.2(4) . . ?
F3 P1 F1 90.7(3) . . ?
F4 P1 F1 88.7(3) . . ?
F6 P1 F1 90.0(4) . . ?
F5 P1 F1 88.0(3) . . ?
F2 P1 F1 178.1(3) . . ?
F8 P2 F8 180.0 . 2_665 ?
F8 P2 F7 89.0(5) . . ?
F8 P2 F7 91.0(5) 2_665 . ?
F8 P2 F7 91.0(5) . 2_665 ?
F8 P2 F7 89.0(5) 2_665 2_665 ?
F7 P2 F7 180.0 . 2_665 ?
F8 P2 F9 89.1(3) . . ?
F8 P2 F9 90.9(3) 2_665 . ?
F7 P2 F9 90.2(3) . . ?
F7 P2 F9 89.8(3) 2_665 . ?
F8 P2 F9 90.9(3) . 2_665 ?
F8 P2 F9 89.1(3) 2_665 2_665 ?
F7 P2 F9 89.8(3) . 2_665 ?
F7 P2 F9 90.2(3) 2_665 2_665 ?
F9 P2 F9 180.0 . 2_665 ?
F12 P3 F12 180.0 2_666 . ?
F12 P3 F10 90.0(3) 2_666 . ?
F12 P3 F10 90.0(3) . . ?
F12 P3 F10 90.0(3) 2_666 2_666 ?
F12 P3 F10 90.0(3) . 2_666 ?
F10 P3 F10 180.0(2) . 2_666 ?
F12 P3 F11 90.4(2) 2_666 2_666 ?
F12 P3 F11 89.6(2) . 2_666 ?
F10 P3 F11 90.0(2) . 2_666 ?
F10 P3 F11 90.0(2) 2_666 2_666 ?
F12 P3 F11 89.6(2) 2_666 . ?
F12 P3 F11 90.4(2) . . ?
F10 P3 F11 90.0(2) . . ?
F10 P3 F11 90.0(2) 2_666 . ?
F11 P3 F11 180.0 2_666 . ?
H4A O4 H4B 109.5 . . ?
H5A O5 H5B 109.5 . . ?

_refine_diff_density_max         4.351
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.146


# start Validation Reply Form
_vrf_PLAT971_050517a_ying        
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Ru1             4.38 eA-3 
RESPONSE: The high residual electron peak was due to the absorption
problem of heavy metal atom. The structure is further confirmed by nmr
and ms analysis.
;
# end Validation Reply Form
