# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_rnap
_database_code_depnum_ccdc_archive 'CCDC 2282098'
loop_
_audit_author_name
_audit_author_address
'Nattamai S. P. Bhuvanesh'
;Texas A and M University 
United States of America
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H29 Cl N3 Ru, 1(F6 P)'
_chemical_formula_sum            'C32 H29 Cl F6 N3 P Ru'
_chemical_formula_weight         737.07
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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'

_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                   12.0586(4)
_cell_length_b                   18.9733(7)
_cell_length_c                   13.2679(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.3650(10)
_cell_angle_gamma                90
_cell_volume                     2940.67(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.124
_cell_measurement_theta_min      4.154
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    6.260
_exptl_absorpt_correction_T_max  0.4684
_exptl_absorpt_correction_T_min  0.2941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0910 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.6279.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.166
_diffrn_reflns_theta_min         3.784
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5520
_reflns_number_total             5574
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     690
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.141
_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)+(0.0223P)²+4.5257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0725
_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. Restrained distances
 P1-F1 \\sim P1A-F3A \\sim P1A-F1A \\sim P1-F2 \\sim P1A-F5A \\sim P1-F3 \\sim
P1A-F2A \\sim P1-F4 \\sim P1A-
 F4A \\sim P1-F5 \\sim P1A-F6A \\sim P1-F6
 with sigma of 0.01
 F1-F2 \\sim F1-F4 \\sim F1-F5 \\sim F1-F6 \\sim F3-F2 \\sim F3-F4 \\sim F3-F5
\\sim F3-F6 \\sim F2-F6 \\sim F2-F5
 \\sim F4-F5 \\sim F4-F6 \\sim F1A-F2A \\sim F1A-F4A \\sim F1A-F5A \\sim
F1A-F6A \\sim F3A-F2A \\sim F3A-F4A ~
 F3A-F5A \\sim F3A-F6A \\sim F2A-F6A \\sim F2A-F5A \\sim F4A-F5A \\sim F4A-F6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim P1A \\sim F1A
\\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 P1, F1, F2, F3, F4, F5, F6, P1A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C29(H29)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C27(H27), C28(H28)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.10359(2) 0.67057(2) 0.43203(2) 0.01283(7) Uani 1 1 d . . . . .
Cl1 Cl 0.02065(5) 0.71624(3) 0.26175(4) 0.02214(13) Uani 1 1 d . . . . .
N1 N 0.24282(17) 0.65003(10) 0.37156(15) 0.0146(4) Uani 1 1 d . . . . .
N2 N 0.37013(17) 0.61557(10) 0.28988(16) 0.0166(4) Uani 1 1 d . . . . .
N3 N 0.19384(18) 0.76610(10) 0.45516(16) 0.0187(4) Uani 1 1 d . . . . .
C1 C 0.2725(2) 0.59677(12) 0.31908(18) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.4295(2) 0.57703(14) 0.2313(2) 0.0216(5) Uani 1 1 d . . . . .
H2 H 0.407293 0.530259 0.209828 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5196(2) 0.60786(15) 0.2056(2) 0.0248(5) Uani 1 1 d . . . . .
H3 H 0.560951 0.582722 0.164847 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5535(2) 0.67787(15) 0.2392(2) 0.0252(6) Uani 1 1 d . . . . .
H4 H 0.616765 0.698758 0.219826 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4972(2) 0.71509(14) 0.2982(2) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.521841 0.761178 0.321502 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4009(2) 0.68431(13) 0.32489(19) 0.0171(5) Uani 1 1 d . . . . .
C7 C 0.3194(2) 0.70468(12) 0.37657(18) 0.0157(5) Uani 1 1 d . . . . .
C8 C 0.2941(2) 0.76901(12) 0.42516(18) 0.0173(5) Uani 1 1 d . . . . .
C9 C 0.3612(2) 0.82989(13) 0.4398(2) 0.0231(5) Uani 1 1 d . . . . .
H9 H 0.432683 0.830599 0.421839 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3218(3) 0.88926(14) 0.4808(2) 0.0281(6) Uani 1 1 d . . . . .
H10 H 0.365536 0.931460 0.490062 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2181(3) 0.88679(14) 0.5084(2) 0.0295(6) Uani 1 1 d . . . . .
H11 H 0.189523 0.927287 0.535701 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1572(3) 0.82437(13) 0.4953(2) 0.0262(6) Uani 1 1 d . . . . .
H12 H 0.086892 0.822426 0.515420 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2087(2) 0.52991(13) 0.29003(19) 0.0179(5) Uani 1 1 d . . . . .
C14 C 0.1006(2) 0.53255(13) 0.2241(2) 0.0199(5) Uani 1 1 d . . . . .
H14 H 0.068764 0.576429 0.196825 0.024 Uiso 1 1 calc R U . . .
C15 C 0.0372(2) 0.46947(14) 0.1973(2) 0.0249(5) Uani 1 1 d . . . . .
H15 H -0.037621 0.471312 0.152406 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0825(2) 0.40609(14) 0.2354(2) 0.0247(5) Uani 1 1 d . . . . .
H16 H 0.039069 0.364351 0.215605 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1936(2) 0.40116(13) 0.30418(19) 0.0207(5) Uani 1 1 d . . . . .
C18 C 0.2584(2) 0.46467(13) 0.33239(19) 0.0189(5) Uani 1 1 d . . . . .
C19 C 0.2407(3) 0.33658(14) 0.3460(2) 0.0259(6) Uani 1 1 d . . . . .
H19 H 0.198493 0.294349 0.326616 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3466(3) 0.33346(14) 0.4142(2) 0.0307(6) Uani 1 1 d . . . . .
H20 H 0.377231 0.289419 0.441953 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4098(3) 0.39584(15) 0.4430(2) 0.0286(6) Uani 1 1 d . . . . .
H21 H 0.483158 0.393673 0.490262 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3663(2) 0.46002(13) 0.4031(2) 0.0213(5) Uani 1 1 d . . . . .
H22 H 0.409747 0.501648 0.423785 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1544(2) 0.60526(13) 0.57237(19) 0.0192(5) Uani 1 1 d . . . . .
C24 C 0.0972(2) 0.66631(13) 0.59399(19) 0.0190(5) Uani 1 1 d . . . . .
H24 H 0.134142 0.695879 0.650092 0.023 Uiso 1 1 calc R U . . .
C25 C -0.0144(2) 0.68481(13) 0.53383(19) 0.0189(5) Uani 1 1 d . . . . .
H25 H -0.051618 0.725453 0.551485 0.023 Uiso 1 1 calc R U . . .
C26 C -0.0696(2) 0.64294(13) 0.44843(19) 0.0196(5) Uani 1 1 d . . . . .
C27 C -0.0124(2) 0.58127(13) 0.4250(2) 0.0193(5) Uani 1 1 d . . . . .
H27 H -0.048232 0.552428 0.367588 0.023 Uiso 1 1 calc R U . . .
C28 C 0.0958(2) 0.56328(12) 0.48609(19) 0.0190(5) Uani 1 1 d . . . . .
H28 H 0.131664 0.521726 0.469737 0.023 Uiso 1 1 calc R U . . .
C29 C 0.2738(2) 0.58438(15) 0.6321(2) 0.0258(6) Uani 1 1 d . . . . .
H29 H 0.307953 0.554532 0.585466 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2661(3) 0.53953(15) 0.7263(2) 0.0309(6) Uani 1 1 d . . . . .
H30A H 0.222214 0.565028 0.767750 0.046 Uiso 1 1 calc R U . . .
H30B H 0.343372 0.530062 0.769196 0.046 Uiso 1 1 calc R U . . .
H30C H 0.227857 0.494852 0.702289 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3519(2) 0.64737(16) 0.6658(2) 0.0297(6) Uani 1 1 d . . . . .
H31A H 0.356967 0.674673 0.604442 0.044 Uiso 1 1 calc R U . . .
H31B H 0.428382 0.630910 0.702266 0.044 Uiso 1 1 calc R U . . .
H31C H 0.320753 0.677164 0.712547 0.044 Uiso 1 1 calc R U . . .
C32 C -0.1835(2) 0.66383(16) 0.3801(2) 0.0297(6) Uani 1 1 d . . . . .
H32A H -0.195758 0.714367 0.388043 0.044 Uiso 1 1 calc R U . . .
H32B H -0.244234 0.637135 0.400115 0.044 Uiso 1 1 calc R U . . .
H32C H -0.184943 0.653626 0.307337 0.044 Uiso 1 1 calc R U . . .
P1 P 0.7004(6) 0.6070(3) -0.0245(5) 0.0293(10) Uani 0.536(16) 1 d D U P A 1
F1 F 0.7557(10) 0.5441(5) -0.0743(8) 0.046(3) Uani 0.536(16) 1 d D U P A 1
F2 F 0.8091(9) 0.6545(5) -0.0174(9) 0.060(2) Uani 0.536(16) 1 d D U P A 1
F3 F 0.6390(9) 0.6685(2) 0.0237(7) 0.052(2) Uani 0.536(16) 1 d D U P A 1
F4 F 0.5882(7) 0.5592(5) -0.0324(8) 0.056(2) Uani 0.536(16) 1 d D U P A 1
F5 F 0.7510(8) 0.5758(5) 0.0882(5) 0.0608(19) Uani 0.536(16) 1 d D U P A 1
F6 F 0.6437(9) 0.6372(5) -0.1375(6) 0.063(2) Uani 0.536(16) 1 d D U P A 1
P1A P 0.7235(6) 0.6082(3) -0.0077(5) 0.0217(9) Uani 0.464(16) 1 d D U P A 2
F1A F 0.7418(9) 0.5501(5) -0.0888(8) 0.0281(19) Uani 0.464(16) 1 d D U P A 2
F2A F 0.8391(8) 0.6457(5) -0.0127(8) 0.044(2) Uani 0.464(16) 1 d D U P A 2
F3A F 0.7033(12) 0.6659(3) 0.0735(9) 0.060(3) Uani 0.464(16) 1 d D U P A 2
F4A F 0.6065(8) 0.5703(5) -0.0021(9) 0.050(2) Uani 0.464(16) 1 d D U P A 2
F5A F 0.7893(9) 0.5598(4) 0.0857(6) 0.049(2) Uani 0.464(16) 1 d D U P A 2
F6A F 0.6560(9) 0.6558(5) -0.1016(9) 0.064(3) Uani 0.464(16) 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
Ru1 Cl1 2.3946(6) . ?
Ru1 N1 2.0695(19) . ?
Ru1 N3 2.097(2) . ?
Ru1 C23 2.194(2) . ?
Ru1 C24 2.171(2) . ?
Ru1 C25 2.208(2) . ?
Ru1 C26 2.215(2) . ?
Ru1 C27 2.184(2) . ?
Ru1 C28 2.168(2) . ?
N1 C1 1.325(3) . ?
N1 C7 1.379(3) . ?
N2 C1 1.375(3) . ?
N2 C2 1.388(3) . ?
N2 C6 1.403(3) . ?
N3 C8 1.364(3) . ?
N3 C12 1.349(3) . ?
C1 C13 1.484(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.428(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.355(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(3) . ?
C6 C7 1.385(3) . ?
C7 C8 1.448(3) . ?
C8 C9 1.396(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 C18 1.428(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.417(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.425(4) . ?
C17 C18 1.434(3) . ?
C17 C19 1.406(4) . ?
C18 C22 1.405(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.413(4) . ?
C23 C28 1.429(4) . ?
C23 C29 1.515(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.429(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(4) . ?
C26 C27 1.431(4) . ?
C26 C32 1.499(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(4) . ?
C28 H28 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.534(4) . ?
C29 C31 1.518(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P1 F1 1.588(5) . ?
P1 F2 1.574(5) . ?
P1 F3 1.598(5) . ?
P1 F4 1.610(5) . ?
P1 F5 1.582(5) . ?
P1 F6 1.592(5) . ?
P1A F1A 1.593(5) . ?
P1A F2A 1.582(6) . ?
P1A F3A 1.597(5) . ?
P1A F4A 1.602(5) . ?
P1A F5A 1.588(5) . ?
P1A F6A 1.590(5) . ?

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 Cl1 83.77(6) . . ?
N1 Ru1 N3 77.17(8) . . ?
N1 Ru1 C23 98.07(8) . . ?
N1 Ru1 C24 127.45(9) . . ?
N1 Ru1 C25 165.49(9) . . ?
N1 Ru1 C26 150.30(9) . . ?
N1 Ru1 C27 114.20(9) . . ?
N1 Ru1 C28 93.29(8) . . ?
N3 Ru1 Cl1 84.57(6) . . ?
N3 Ru1 C23 109.79(9) . . ?
N3 Ru1 C24 91.82(9) . . ?
N3 Ru1 C25 101.22(9) . . ?
N3 Ru1 C26 131.12(9) . . ?
N3 Ru1 C27 168.58(9) . . ?
N3 Ru1 C28 145.75(9) . . ?
C23 Ru1 Cl1 165.60(7) . . ?
C23 Ru1 C25 68.68(9) . . ?
C23 Ru1 C26 81.62(9) . . ?
C24 Ru1 Cl1 146.97(7) . . ?
C24 Ru1 C23 37.77(9) . . ?
C24 Ru1 C25 38.07(9) . . ?
C24 Ru1 C26 68.18(9) . . ?
C24 Ru1 C27 80.45(9) . . ?
C25 Ru1 Cl1 110.55(7) . . ?
C25 Ru1 C26 37.12(9) . . ?
C26 Ru1 Cl1 89.72(7) . . ?
C27 Ru1 Cl1 97.30(7) . . ?
C27 Ru1 C23 68.85(9) . . ?
C27 Ru1 C25 67.54(9) . . ?
C27 Ru1 C26 37.95(9) . . ?
C28 Ru1 Cl1 127.57(7) . . ?
C28 Ru1 C23 38.25(10) . . ?
C28 Ru1 C24 67.82(9) . . ?
C28 Ru1 C25 79.93(9) . . ?
C28 Ru1 C26 68.04(9) . . ?
C28 Ru1 C27 37.44(10) . . ?
C1 N1 Ru1 134.24(16) . . ?
C1 N1 C7 109.50(19) . . ?
C7 N1 Ru1 115.96(16) . . ?
C1 N2 C2 128.2(2) . . ?
C1 N2 C6 108.8(2) . . ?
C2 N2 C6 123.0(2) . . ?
C8 N3 Ru1 117.22(16) . . ?
C12 N3 Ru1 123.86(18) . . ?
C12 N3 C8 118.9(2) . . ?
N1 C1 N2 108.2(2) . . ?
N1 C1 C13 126.7(2) . . ?
N2 C1 C13 125.0(2) . . ?
N2 C2 H2 120.9 . . ?
C3 C2 N2 118.2(2) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
N2 C6 C5 117.7(2) . . ?
C7 C6 N2 105.2(2) . . ?
C7 C6 C5 137.1(2) . . ?
N1 C7 C6 108.4(2) . . ?
N1 C7 C8 116.2(2) . . ?
C6 C7 C8 135.2(2) . . ?
N3 C8 C7 113.3(2) . . ?
N3 C8 C9 121.2(2) . . ?
C9 C8 C7 125.5(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 122.4(3) . . ?
N3 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C1 118.8(2) . . ?
C14 C13 C18 121.3(2) . . ?
C18 C13 C1 119.9(2) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 118.5(2) . . ?
C19 C17 C16 122.3(2) . . ?
C19 C17 C18 119.3(2) . . ?
C13 C18 C17 118.5(2) . . ?
C22 C18 C13 123.1(2) . . ?
C22 C18 C17 118.4(2) . . ?
C17 C19 H19 119.4 . . ?
C20 C19 C17 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C18 C22 H22 119.6 . . ?
C21 C22 C18 120.9(2) . . ?
C21 C22 H22 119.6 . . ?
C24 C23 Ru1 70.23(14) . . ?
C24 C23 C28 116.8(2) . . ?
C24 C23 C29 123.8(2) . . ?
C28 C23 Ru1 69.91(13) . . ?
C28 C23 C29 119.4(2) . . ?
C29 C23 Ru1 128.39(17) . . ?
Ru1 C24 H24 129.0 . . ?
C23 C24 Ru1 71.99(14) . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.8(2) . . ?
C25 C24 Ru1 72.40(14) . . ?
C25 C24 H24 119.1 . . ?
Ru1 C25 H25 131.7 . . ?
C24 C25 Ru1 69.53(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 Ru1 71.71(14) . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 Ru1 71.17(13) . . ?
C25 C26 C27 118.7(2) . . ?
C25 C26 C32 121.1(2) . . ?
C27 C26 Ru1 69.85(13) . . ?
C27 C26 C32 120.2(2) . . ?
C32 C26 Ru1 128.49(18) . . ?
Ru1 C27 H27 129.8 . . ?
C26 C27 Ru1 72.20(13) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 Ru1 70.64(13) . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
Ru1 C28 H28 130.1 . . ?
C23 C28 Ru1 71.84(13) . . ?
C23 C28 H28 118.9 . . ?
C27 C28 Ru1 71.91(14) . . ?
C27 C28 C23 122.2(2) . . ?
C27 C28 H28 118.9 . . ?
C23 C29 H29 107.9 . . ?
C23 C29 C30 109.2(2) . . ?
C23 C29 C31 112.8(2) . . ?
C30 C29 H29 107.9 . . ?
C31 C29 H29 107.9 . . ?
C31 C29 C30 110.8(2) . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 P1 F3 177.3(5) . . ?
F1 P1 F4 89.0(4) . . ?
F1 P1 F6 90.3(4) . . ?
F2 P1 F1 91.5(5) . . ?
F2 P1 F3 91.1(4) . . ?
F2 P1 F4 179.2(5) . . ?
F2 P1 F5 92.2(5) . . ?
F2 P1 F6 90.4(5) . . ?
F3 P1 F4 88.4(4) . . ?
F5 P1 F1 90.6(4) . . ?
F5 P1 F3 90.2(4) . . ?
F5 P1 F4 88.4(4) . . ?
F5 P1 F6 177.3(5) . . ?
F6 P1 F3 88.9(3) . . ?
F6 P1 F4 89.0(4) . . ?
F1A P1A F3A 179.1(5) . . ?
F1A P1A F4A 89.5(5) . . ?
F2A P1A F1A 90.7(4) . . ?
F2A P1A F3A 90.2(4) . . ?
F2A P1A F4A 179.7(6) . . ?
F2A P1A F5A 91.0(5) . . ?
F2A P1A F6A 89.8(5) . . ?
F3A P1A F4A 89.6(4) . . ?
F5A P1A F1A 90.1(5) . . ?
F5A P1A F3A 90.0(4) . . ?
F5A P1A F4A 88.8(5) . . ?
F5A P1A F6A 179.1(5) . . ?
F6A P1A F1A 89.6(5) . . ?
F6A P1A F3A 90.3(4) . . ?
F6A P1A F4A 90.4(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 C1 N2 173.88(16) . . . . ?
Ru1 N1 C1 C13 -2.5(4) . . . . ?
Ru1 N1 C7 C6 -174.74(15) . . . . ?
Ru1 N1 C7 C8 1.1(3) . . . . ?
Ru1 N3 C8 C7 2.7(3) . . . . ?
Ru1 N3 C8 C9 -178.51(18) . . . . ?
Ru1 N3 C12 C11 -179.2(2) . . . . ?
Ru1 C23 C24 C25 54.8(2) . . . . ?
Ru1 C23 C28 C27 -53.6(2) . . . . ?
Ru1 C23 C29 C30 178.81(19) . . . . ?
Ru1 C23 C29 C31 55.1(3) . . . . ?
Ru1 C24 C25 C26 52.8(2) . . . . ?
Ru1 C25 C26 C27 53.0(2) . . . . ?
Ru1 C25 C26 C32 -124.2(2) . . . . ?
Ru1 C26 C27 C28 53.8(2) . . . . ?
Ru1 C27 C28 C23 53.6(2) . . . . ?
N1 C1 C13 C14 63.1(3) . . . . ?
N1 C1 C13 C18 -115.3(3) . . . . ?
N1 C7 C8 N3 -2.5(3) . . . . ?
N1 C7 C8 C9 178.8(2) . . . . ?
N2 C1 C13 C14 -112.7(3) . . . . ?
N2 C1 C13 C18 68.9(3) . . . . ?
N2 C2 C3 C4 0.8(4) . . . . ?
N2 C6 C7 N1 -0.4(3) . . . . ?
N2 C6 C7 C8 -175.1(3) . . . . ?
N3 C8 C9 C10 -3.2(4) . . . . ?
C1 N1 C7 C6 -0.2(3) . . . . ?
C1 N1 C7 C8 175.7(2) . . . . ?
C1 N2 C2 C3 175.5(2) . . . . ?
C1 N2 C6 C5 -177.1(2) . . . . ?
C1 N2 C6 C7 0.8(3) . . . . ?
C1 C13 C14 C15 -178.5(2) . . . . ?
C1 C13 C18 C17 178.9(2) . . . . ?
C1 C13 C18 C22 1.1(4) . . . . ?
C2 N2 C1 N1 -178.0(2) . . . . ?
C2 N2 C1 C13 -1.6(4) . . . . ?
C2 N2 C6 C5 0.1(3) . . . . ?
C2 N2 C6 C7 178.1(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C4 C5 C6 N2 1.2(3) . . . . ?
C4 C5 C6 C7 -175.8(3) . . . . ?
C5 C6 C7 N1 176.9(3) . . . . ?
C5 C6 C7 C8 2.2(5) . . . . ?
C6 N2 C1 N1 -1.0(3) . . . . ?
C6 N2 C1 C13 175.5(2) . . . . ?
C6 N2 C2 C3 -1.1(4) . . . . ?
C6 C7 C8 N3 171.9(3) . . . . ?
C6 C7 C8 C9 -6.8(4) . . . . ?
C7 N1 C1 N2 0.7(3) . . . . ?
C7 N1 C1 C13 -175.7(2) . . . . ?
C7 C8 C9 C10 175.4(2) . . . . ?
C8 N3 C12 C11 -0.8(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 N3 -1.2(4) . . . . ?
C12 N3 C8 C7 -175.8(2) . . . . ?
C12 N3 C8 C9 3.0(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C13 C18 C22 C21 179.1(2) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
C14 C13 C18 C22 -177.3(2) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C15 C16 C17 C19 178.6(2) . . . . ?
C16 C17 C18 C13 -0.2(3) . . . . ?
C16 C17 C18 C22 177.8(2) . . . . ?
C16 C17 C19 C20 -178.2(3) . . . . ?
C17 C18 C22 C21 1.2(4) . . . . ?
C17 C19 C20 C21 -0.2(4) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C18 C17 C19 C20 0.9(4) . . . . ?
C19 C17 C18 C13 -179.4(2) . . . . ?
C19 C17 C18 C22 -1.4(3) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C18 -0.5(4) . . . . ?
C23 C24 C25 Ru1 -54.6(2) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C24 C23 C28 Ru1 53.99(19) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C24 C23 C29 C30 88.2(3) . . . . ?
C24 C23 C29 C31 -35.6(3) . . . . ?
C24 C25 C26 Ru1 -51.8(2) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C24 C25 C26 C32 -176.0(2) . . . . ?
C25 C26 C27 Ru1 -53.7(2) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 Ru1 -54.5(2) . . . . ?
C26 C27 C28 C23 -0.9(3) . . . . ?
C28 C23 C24 Ru1 -53.82(18) . . . . ?
C28 C23 C24 C25 1.0(3) . . . . ?
C28 C23 C29 C30 -94.5(3) . . . . ?
C28 C23 C29 C31 141.8(2) . . . . ?
C29 C23 C24 Ru1 123.6(2) . . . . ?
C29 C23 C24 C25 178.4(2) . . . . ?
C29 C23 C28 Ru1 -123.6(2) . . . . ?
C29 C23 C28 C27 -177.2(2) . . . . ?
C32 C26 C27 Ru1 123.6(2) . . . . ?
C32 C26 C27 C28 177.4(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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2282103'
loop_
_audit_author_name
_audit_author_address
'Nattamai S. P. Bhuvanesh'
;Texas A and M University 
United States of America
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 B Cl F4 N3 Ru'
_chemical_formula_weight         727.96

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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4427(7)
_cell_length_b                   16.5209(13)
_cell_length_c                   20.9580(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3269.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6039
_cell_measurement_theta_min      3.166
_cell_measurement_theta_max      26.368

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.041
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8704
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.166
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.906
_reflns_number_total             6039
_reflns_number_gt                4782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.621
_reflns_Friedel_fraction_max     0.789
_reflns_Friedel_fraction_full    0.797

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.09(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6039
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1706
_refine_ls_wR_factor_gt          0.1565
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.29851(7) 0.36428(5) 0.27016(4) 0.0346(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3882(3) 0.24140(15) 0.22360(13) 0.0494(6) Uani 1 1 d . . . . .
N1 N 0.3433(8) 0.3035(5) 0.3550(4) 0.0353(18) Uani 1 1 d . . . . .
N2 N 0.1110(8) 0.3008(4) 0.2886(4) 0.0323(18) Uani 1 1 d . . . . .
F1 F 0.7746(9) 0.3859(5) 0.4076(4) 0.084(2) Uani 1 1 d . . . . .
C5 C 0.2402(9) 0.2543(6) 0.3805(4) 0.034(2) Uani 1 1 d . . . . .
F3 F 0.6220(8) 0.4326(4) 0.4817(3) 0.0680(19) Uani 1 1 d . . . . .
N3 N -0.0940(8) 0.2413(4) 0.2954(4) 0.0317(17) Uani 1 1 d . . . . .
C13 C -0.0596(10) 0.3287(6) 0.1993(4) 0.033(2) Uani 1 1 d . . . . .
F2 F 0.8419(8) 0.4815(5) 0.4787(3) 0.078(2) Uani 1 1 d . . . . .
C12 C -0.0137(10) 0.2933(5) 0.2602(4) 0.033(2) Uani 1 1 d . . . . .
F4 F 0.6899(11) 0.5136(5) 0.4004(4) 0.090(3) Uani 1 1 d . . . . .
C14 C -0.0252(9) 0.2869(6) 0.1416(4) 0.033(2) Uani 1 1 d . . . . .
C20 C -0.1428(12) 0.3947(6) 0.0811(5) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.1124(10) 0.2543(5) 0.3435(4) 0.030(2) Uani 1 1 d . . . . .
C26 C -0.1311(10) 0.4037(6) 0.1988(5) 0.035(2) Uani 1 1 d . . . . .
C25 C -0.1615(9) 0.4480(6) 0.2542(5) 0.037(2) Uani 1 1 d . . . . .
H25 H -0.1405 0.4254 0.2937 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2665(11) 0.2084(6) 0.4345(4) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.1953 0.1761 0.4516 0.048 Uiso 1 1 calc R U . . .
C21 C -0.1727(10) 0.4360(6) 0.1376(5) 0.037(2) Uani 1 1 d . . . . .
C34 C 0.4646(11) 0.4348(6) 0.2237(6) 0.049(3) Uani 1 1 d . . . . .
H34 H 0.5521 0.4069 0.2115 0.059 Uiso 1 1 calc R U . . .
C24 C -0.2211(10) 0.5236(6) 0.2520(5) 0.041(2) Uani 1 1 d . . . . .
H24 H -0.2350 0.5531 0.2892 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4524(11) 0.4621(7) 0.2852(6) 0.049(3) Uani 1 1 d . . . . .
H35 H 0.5312 0.4533 0.3148 0.059 Uiso 1 1 calc R U . . .
C23 C -0.2617(11) 0.5563(6) 0.1915(6) 0.048(3) Uani 1 1 d . . . . .
H23 H -0.3044 0.6070 0.1897 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0522(12) 0.2136(6) 0.1402(6) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.0796 0.1896 0.1784 0.061 Uiso 1 1 calc R U . . .
C31 C 0.1996(13) 0.4837(5) 0.2689(6) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.1039 0.4904 0.2862 0.060 Uiso 1 1 calc R U . . .
C1 C 0.4704(12) 0.3037(6) 0.3846(5) 0.045(3) Uani 1 1 d . . . . .
H1 H 0.5412 0.3366 0.3680 0.054 Uiso 1 1 calc R U . . .
C11 C -0.2317(9) 0.2147(6) 0.2837(5) 0.042(2) Uani 1 1 d . . . . .
H11 H -0.2817 0.2329 0.2482 0.051 Uiso 1 1 calc R U . . .
C22 C -0.2391(12) 0.5150(7) 0.1372(5) 0.049(3) Uani 1 1 d . . . . .
H22 H -0.2667 0.5377 0.0985 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2173(13) 0.4571(6) 0.2044(5) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.1325 0.4448 0.1792 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3490(13) 0.4313(7) 0.1815(5) 0.049(3) Uani 1 1 d . . . . .
C19 C -0.0729(11) 0.3207(7) 0.0823(5) 0.045(3) Uani 1 1 d . . . . .
C7 C -0.0182(10) 0.2158(5) 0.3493(4) 0.033(2) Uani 1 1 d . . . . .
C9 C -0.2181(12) 0.1349(7) 0.3793(5) 0.053(3) Uani 1 1 d . . . . .
H9 H -0.2623 0.0994 0.4074 0.063 Uiso 1 1 calc R U . . .
C2 C 0.5008(12) 0.2588(6) 0.4368(5) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.5908 0.2609 0.4549 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3167(13) 0.4877(6) 0.3103(5) 0.048(3) Uani 1 1 d . . . . .
C8 C -0.0837(11) 0.1601(6) 0.3912(5) 0.044(3) Uani 1 1 d . . . . .
H8 H -0.0350 0.1407 0.4267 0.053 Uiso 1 1 calc R U . . .
C28 C 0.3043(16) 0.5148(8) 0.3785(6) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.3839 0.4896 0.4011 0.081 Uiso 1 1 calc R U . . .
C16 C 0.0866(14) 0.1781(8) 0.0849(7) 0.070(4) Uani 1 1 d . . . . .
H16 H 0.1403 0.1309 0.0853 0.084 Uiso 1 1 calc R U . . .
C10 C -0.2906(12) 0.1619(6) 0.3251(5) 0.053(3) Uani 1 1 d . . . . .
H10 H -0.3818 0.1430 0.3174 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3989(13) 0.2106(7) 0.4630(5) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.4179 0.1799 0.4991 0.064 Uiso 1 1 calc R U . . .
C17 C 0.0427(17) 0.2111(9) 0.0257(7) 0.084(5) Uani 1 1 d . . . . .
H17 H 0.0673 0.1853 -0.0122 0.101 Uiso 1 1 calc R U . . .
C29 C 0.3296(18) 0.6054(8) 0.3821(7) 0.090(5) Uani 1 1 d . . . . .
H29A H 0.4138 0.6188 0.3588 0.135 Uiso 1 1 calc R U . . .
H29B H 0.3408 0.6212 0.4259 0.135 Uiso 1 1 calc R U . . .
H29C H 0.2502 0.6334 0.3640 0.135 Uiso 1 1 calc R U . . .
C36 C 0.366(2) 0.3992(9) 0.1147(5) 0.093(5) Uani 1 1 d . . . . .
H36A H 0.4631 0.3850 0.1076 0.139 Uiso 1 1 calc R U . . .
H36B H 0.3379 0.4401 0.0847 0.139 Uiso 1 1 calc R U . . .
H36C H 0.3074 0.3522 0.1093 0.139 Uiso 1 1 calc R U . . .
C18 C -0.0351(15) 0.2800(8) 0.0241(6) 0.070(4) Uani 1 1 d . . . . .
H18 H -0.0642 0.3011 -0.0149 0.084 Uiso 1 1 calc R U . . .
B1 B 0.7339(15) 0.4535(9) 0.4409(6) 0.054(4) Uani 1 1 d . . . . .
C27 C 0.174(2) 0.4886(10) 0.4132(8) 0.111(7) Uani 1 1 d . . . . .
H27A H 0.1768 0.5090 0.4561 0.167 Uiso 1 1 calc R U . . .
H27B H 0.1701 0.4305 0.4141 0.167 Uiso 1 1 calc R U . . .
H27C H 0.0921 0.5093 0.3917 0.167 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 N1 2.085(8) . ?
Ru1 N2 2.094(8) . ?
Ru1 C34 2.182(10) . ?
Ru1 C31 2.184(10) . ?
Ru1 C35 2.196(10) . ?
Ru1 C32 2.200(10) . ?
Ru1 C30 2.213(10) . ?
Ru1 C33 2.215(10) . ?
Ru1 Cl1 2.406(3) . ?
N1 C1 1.350(13) . ?
N1 C5 1.377(12) . ?
N2 C12 1.325(11) . ?
N2 C6 1.384(11) . ?
F1 B1 1.372(16) . ?
C5 C4 1.384(13) . ?
C5 C6 1.434(13) . ?
F3 B1 1.403(15) . ?
N3 C12 1.364(11) . ?
N3 C11 1.394(11) . ?
N3 C7 1.402(11) . ?
C13 C26 1.412(13) . ?
C13 C14 1.431(13) . ?
C13 C12 1.467(13) . ?
F2 B1 1.372(14) . ?
F4 B1 1.370(15) . ?
C14 C15 1.414(13) . ?
C14 C19 1.434(14) . ?
C20 C19 1.390(14) . ?
C20 C21 1.395(14) . ?
C6 C7 1.393(13) . ?
C26 C25 1.401(13) . ?
C26 C21 1.444(14) . ?
C25 C24 1.370(14) . ?
C25 H25 0.9300 . ?
C4 C3 1.387(15) . ?
C4 H4 0.9300 . ?
C21 C22 1.448(15) . ?
C34 C35 1.370(15) . ?
C34 C33 1.406(15) . ?
C34 H34 0.9800 . ?
C24 C23 1.431(15) . ?
C24 H24 0.9300 . ?
C35 C30 1.450(16) . ?
C35 H35 0.9800 . ?
C23 C22 1.344(15) . ?
C23 H23 0.9300 . ?
C15 C16 1.340(16) . ?
C15 H15 0.9300 . ?
C31 C30 1.407(16) . ?
C31 C32 1.432(16) . ?
C31 H31 0.9800 . ?
C1 C2 1.353(14) . ?
C1 H1 0.9300 . ?
C11 C10 1.350(14) . ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?
C32 C33 1.400(17) . ?
C32 H32 0.9800 . ?
C33 C36 1.504(16) . ?
C19 C18 1.438(15) . ?
C7 C8 1.415(13) . ?
C9 C8 1.359(15) . ?
C9 C10 1.399(15) . ?
C9 H9 0.9300 . ?
C2 C3 1.364(16) . ?
C2 H2 0.9300 . ?
C30 C28 1.501(16) . ?
C8 H8 0.9300 . ?
C28 C27 1.49(2) . ?
C28 C29 1.517(17) . ?
C28 H28 0.9800 . ?
C16 C17 1.417(18) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C17 C18 1.356(18) . ?
C17 H17 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C18 H18 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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 N2 76.9(3) . . ?
N1 Ru1 C34 119.4(4) . . ?
N2 Ru1 C34 163.2(4) . . ?
N1 Ru1 C31 122.2(4) . . ?
N2 Ru1 C31 95.4(4) . . ?
C34 Ru1 C31 79.6(4) . . ?
N1 Ru1 C35 95.6(4) . . ?
N2 Ru1 C35 154.4(4) . . ?
C34 Ru1 C35 36.5(4) . . ?
C31 Ru1 C35 67.6(4) . . ?
N1 Ru1 C32 160.2(4) . . ?
N2 Ru1 C32 99.8(4) . . ?
C34 Ru1 C32 66.4(4) . . ?
C31 Ru1 C32 38.1(4) . . ?
C35 Ru1 C32 78.9(4) . . ?
N1 Ru1 C30 96.0(4) . . ?
N2 Ru1 C30 117.2(4) . . ?
C34 Ru1 C30 67.8(4) . . ?
C31 Ru1 C30 37.3(4) . . ?
C35 Ru1 C30 38.4(4) . . ?
C32 Ru1 C30 67.9(4) . . ?
N1 Ru1 C33 155.8(4) . . ?
N2 Ru1 C33 126.0(3) . . ?
C34 Ru1 C33 37.3(4) . . ?
C31 Ru1 C33 68.3(5) . . ?
C35 Ru1 C33 67.0(4) . . ?
C32 Ru1 C33 37.0(4) . . ?
C30 Ru1 C33 80.9(4) . . ?
N1 Ru1 Cl1 82.4(2) . . ?
N2 Ru1 Cl1 87.1(2) . . ?
C34 Ru1 Cl1 90.9(3) . . ?
C31 Ru1 Cl1 155.3(3) . . ?
C35 Ru1 Cl1 116.5(3) . . ?
C32 Ru1 Cl1 117.2(3) . . ?
C30 Ru1 Cl1 154.8(3) . . ?
C33 Ru1 Cl1 90.3(3) . . ?
C1 N1 C5 116.8(8) . . ?
C1 N1 Ru1 124.8(7) . . ?
C5 N1 Ru1 118.2(6) . . ?
C12 N2 C6 109.3(8) . . ?
C12 N2 Ru1 135.6(6) . . ?
C6 N2 Ru1 115.0(6) . . ?
N1 C5 C4 120.9(8) . . ?
N1 C5 C6 112.6(8) . . ?
C4 C5 C6 126.4(9) . . ?
C12 N3 C11 128.4(8) . . ?
C12 N3 C7 110.0(7) . . ?
C11 N3 C7 121.6(8) . . ?
C26 C13 C14 121.7(9) . . ?
C26 C13 C12 119.8(8) . . ?
C14 C13 C12 118.4(8) . . ?
N2 C12 N3 108.0(8) . . ?
N2 C12 C13 128.0(8) . . ?
N3 C12 C13 123.9(8) . . ?
C15 C14 C13 123.2(9) . . ?
C15 C14 C19 118.6(9) . . ?
C13 C14 C19 118.3(8) . . ?
C19 C20 C21 120.8(10) . . ?
N2 C6 C7 108.5(8) . . ?
N2 C6 C5 117.3(8) . . ?
C7 C6 C5 134.2(8) . . ?
C25 C26 C13 123.3(9) . . ?
C25 C26 C21 119.1(8) . . ?
C13 C26 C21 117.5(9) . . ?
C24 C25 C26 122.1(9) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C5 C4 C3 120.0(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C20 C21 C26 121.2(9) . . ?
C20 C21 C22 121.5(10) . . ?
C26 C21 C22 117.2(9) . . ?
C35 C34 C33 122.7(10) . . ?
C35 C34 Ru1 72.3(6) . . ?
C33 C34 Ru1 72.6(6) . . ?
C35 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
Ru1 C34 H34 118.1 . . ?
C25 C24 C23 119.0(9) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C34 C35 C30 120.8(10) . . ?
C34 C35 Ru1 71.2(6) . . ?
C30 C35 Ru1 71.5(6) . . ?
C34 C35 H35 118.9 . . ?
C30 C35 H35 118.9 . . ?
Ru1 C35 H35 118.9 . . ?
C22 C23 C24 121.1(9) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C16 C15 C14 121.1(11) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C30 C31 C32 120.4(11) . . ?
C30 C31 Ru1 72.5(6) . . ?
C32 C31 Ru1 71.6(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
Ru1 C31 H31 119.4 . . ?
N1 C1 C2 124.0(11) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C10 C11 N3 118.3(10) . . ?
C10 C11 H11 120.9 . . ?
N3 C11 H11 120.9 . . ?
C23 C22 C21 121.4(10) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C33 C32 C31 121.4(11) . . ?
C33 C32 Ru1 72.1(6) . . ?
C31 C32 Ru1 70.3(5) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
Ru1 C32 H32 118.5 . . ?
C32 C33 C34 117.5(10) . . ?
C32 C33 C36 121.3(12) . . ?
C34 C33 C36 121.2(13) . . ?
C32 C33 Ru1 71.0(6) . . ?
C34 C33 Ru1 70.1(6) . . ?
C36 C33 Ru1 128.9(8) . . ?
C20 C19 C14 120.5(10) . . ?
C20 C19 C18 120.9(11) . . ?
C14 C19 C18 118.4(10) . . ?
C6 C7 N3 104.1(8) . . ?
C6 C7 C8 137.6(9) . . ?
N3 C7 C8 118.2(8) . . ?
C8 C9 C10 120.6(10) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C1 C2 C3 119.6(11) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C31 C30 C35 117.2(9) . . ?
C31 C30 C28 122.7(11) . . ?
C35 C30 C28 120.1(12) . . ?
C31 C30 Ru1 70.2(6) . . ?
C35 C30 Ru1 70.2(6) . . ?
C28 C30 Ru1 129.1(8) . . ?
C9 C8 C7 119.6(10) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C27 C28 C30 116.2(12) . . ?
C27 C28 C29 113.1(13) . . ?
C30 C28 C29 109.2(11) . . ?
C27 C28 H28 105.9 . . ?
C30 C28 H28 105.9 . . ?
C29 C28 H28 105.9 . . ?
C15 C16 C17 121.3(11) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C11 C10 C9 121.8(10) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C2 C3 C4 118.6(10) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C18 C17 C16 120.2(12) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C18 C19 120.4(12) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
F4 B1 F2 109.8(11) . . ?
F4 B1 F1 111.1(10) . . ?
F2 B1 F1 111.1(12) . . ?
F4 B1 F3 109.2(12) . . ?
F2 B1 F3 106.9(9) . . ?
F1 B1 F3 108.7(10) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 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
C1 N1 C5 C4 0.8(14) . . . . ?
Ru1 N1 C5 C4 175.9(7) . . . . ?
C1 N1 C5 C6 -176.3(8) . . . . ?
Ru1 N1 C5 C6 -1.2(10) . . . . ?
C6 N2 C12 N3 -0.9(10) . . . . ?
Ru1 N2 C12 N3 179.2(6) . . . . ?
C6 N2 C12 C13 -176.9(8) . . . . ?
Ru1 N2 C12 C13 3.2(15) . . . . ?
C11 N3 C12 N2 -179.3(9) . . . . ?
C7 N3 C12 N2 1.3(10) . . . . ?
C11 N3 C12 C13 -3.1(14) . . . . ?
C7 N3 C12 C13 177.5(8) . . . . ?
C26 C13 C12 N2 -93.4(12) . . . . ?
C14 C13 C12 N2 84.2(12) . . . . ?
C26 C13 C12 N3 91.2(11) . . . . ?
C14 C13 C12 N3 -91.2(11) . . . . ?
C26 C13 C14 C15 176.9(9) . . . . ?
C12 C13 C14 C15 -0.7(14) . . . . ?
C26 C13 C14 C19 -3.7(13) . . . . ?
C12 C13 C14 C19 178.7(9) . . . . ?
C12 N2 C6 C7 0.2(10) . . . . ?
Ru1 N2 C6 C7 -179.9(6) . . . . ?
C12 N2 C6 C5 179.4(8) . . . . ?
Ru1 N2 C6 C5 -0.7(10) . . . . ?
N1 C5 C6 N2 1.2(12) . . . . ?
C4 C5 C6 N2 -175.7(9) . . . . ?
N1 C5 C6 C7 -179.8(10) . . . . ?
C4 C5 C6 C7 3.2(17) . . . . ?
C14 C13 C26 C25 -177.3(9) . . . . ?
C12 C13 C26 C25 0.3(14) . . . . ?
C14 C13 C26 C21 1.9(13) . . . . ?
C12 C13 C26 C21 179.5(8) . . . . ?
C13 C26 C25 C24 174.8(8) . . . . ?
C21 C26 C25 C24 -4.4(14) . . . . ?
N1 C5 C4 C3 -1.0(14) . . . . ?
C6 C5 C4 C3 175.7(9) . . . . ?
C19 C20 C21 C26 0.6(15) . . . . ?
C19 C20 C21 C22 176.9(10) . . . . ?
C25 C26 C21 C20 179.0(9) . . . . ?
C13 C26 C21 C20 -0.2(14) . . . . ?
C25 C26 C21 C22 2.5(13) . . . . ?
C13 C26 C21 C22 -176.7(8) . . . . ?
C26 C25 C24 C23 3.9(14) . . . . ?
C33 C34 C35 C30 1.2(16) . . . . ?
Ru1 C34 C35 C30 -53.5(9) . . . . ?
C33 C34 C35 Ru1 54.7(9) . . . . ?
C25 C24 C23 C22 -1.6(15) . . . . ?
C13 C14 C15 C16 -177.4(11) . . . . ?
C19 C14 C15 C16 3.2(16) . . . . ?
C5 N1 C1 C2 0.1(15) . . . . ?
Ru1 N1 C1 C2 -174.6(8) . . . . ?
C12 N3 C11 C10 179.3(9) . . . . ?
C7 N3 C11 C10 -1.4(13) . . . . ?
C24 C23 C22 C21 -0.1(16) . . . . ?
C20 C21 C22 C23 -176.8(10) . . . . ?
C26 C21 C22 C23 -0.4(15) . . . . ?
C30 C31 C32 C33 2.7(14) . . . . ?
Ru1 C31 C32 C33 -53.0(9) . . . . ?
C30 C31 C32 Ru1 55.7(8) . . . . ?
C31 C32 C33 C34 -1.9(15) . . . . ?
Ru1 C32 C33 C34 -54.2(8) . . . . ?
C31 C32 C33 C36 176.8(10) . . . . ?
Ru1 C32 C33 C36 124.5(11) . . . . ?
C31 C32 C33 Ru1 52.2(8) . . . . ?
C35 C34 C33 C32 0.0(15) . . . . ?
Ru1 C34 C33 C32 54.6(9) . . . . ?
C35 C34 C33 C36 -178.7(11) . . . . ?
Ru1 C34 C33 C36 -124.1(11) . . . . ?
C35 C34 C33 Ru1 -54.6(9) . . . . ?
C21 C20 C19 C14 -2.5(16) . . . . ?
C21 C20 C19 C18 -176.6(11) . . . . ?
C15 C14 C19 C20 -176.6(10) . . . . ?
C13 C14 C19 C20 4.0(14) . . . . ?
C15 C14 C19 C18 -2.3(15) . . . . ?
C13 C14 C19 C18 178.3(10) . . . . ?
N2 C6 C7 N3 0.5(9) . . . . ?
C5 C6 C7 N3 -178.5(9) . . . . ?
N2 C6 C7 C8 177.4(11) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C12 N3 C7 C6 -1.1(9) . . . . ?
C11 N3 C7 C6 179.4(8) . . . . ?
C12 N3 C7 C8 -178.7(8) . . . . ?
C11 N3 C7 C8 1.8(13) . . . . ?
N1 C1 C2 C3 -0.9(16) . . . . ?
C32 C31 C30 C35 -1.5(14) . . . . ?
Ru1 C31 C30 C35 53.8(8) . . . . ?
C32 C31 C30 C28 -179.7(10) . . . . ?
Ru1 C31 C30 C28 -124.4(10) . . . . ?
C32 C31 C30 Ru1 -55.3(8) . . . . ?
C34 C35 C30 C31 -0.4(15) . . . . ?
Ru1 C35 C30 C31 -53.8(8) . . . . ?
C34 C35 C30 C28 177.8(10) . . . . ?
Ru1 C35 C30 C28 124.4(10) . . . . ?
C34 C35 C30 Ru1 53.4(9) . . . . ?
C10 C9 C8 C7 1.8(16) . . . . ?
C6 C7 C8 C9 -178.6(11) . . . . ?
N3 C7 C8 C9 -2.0(14) . . . . ?
C31 C30 C28 C27 37.6(17) . . . . ?
C35 C30 C28 C27 -140.6(13) . . . . ?
Ru1 C30 C28 C27 -52.5(19) . . . . ?
C31 C30 C28 C29 -91.7(15) . . . . ?
C35 C30 C28 C29 90.2(15) . . . . ?
Ru1 C30 C28 C29 178.2(11) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
N3 C11 C10 C9 1.1(15) . . . . ?
C8 C9 C10 C11 -1.4(17) . . . . ?
C1 C2 C3 C4 0.7(16) . . . . ?
C5 C4 C3 C2 0.3(15) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C20 C19 C18 C17 174.8(13) . . . . ?
C14 C19 C18 C17 0.5(19) . . . . ?

_refine_diff_density_max         1.437
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_rupyr
_database_code_depnum_ccdc_archive 'CCDC 2282107'
loop_
_audit_author_name
_audit_author_address
'Nattamai S. P. Bhuvanesh'
;Texas A and M University 
United States of America
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ganeshpm@srmist.edu.ingane
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H31 Cl N3 Ru, F6 P'
_chemical_formula_sum            'C38 H31 Cl F6 N3 P Ru'
_chemical_formula_weight         811.15
_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'
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'
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                   12.7869(4)
_cell_length_b                   20.9827(6)
_cell_length_c                   26.1382(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.9090(10)
_cell_angle_gamma                90
_cell_volume                     7003.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      27.375
_cell_measurement_theta_min      2.490
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7302
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1246 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.8861.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.810
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Bruker QUEST Mo-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10229
_reflns_number_total             12313
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.081
_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     1022
_refine_ls_number_reflns         12313
_refine_ls_number_restraints     744
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.054
_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)+(0.0295P)²+15.0278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          
;
Elongated ellipsoids on both the PF6 moeities suggested disorder.  
The disorder was modeled between two positions each. Appropriate 
restraints and constraints were added to keep the bond distances 
angles and thermal ellipsoids meaningful. Given the occupancy 
ratios of both the disorder PF6 moieties refined to similar values, 
the occupancies ratios were restrained to be the same (0.72) during the 
final least squares refinement cycles. 

Residual electron density peaks corresponding to a molecule 
of water and DMF were found. However upon refinement the water 
molecule showed partial occupancy (0.9) and DMF showed 
significant disorder. Our trials to model the disorder was not 
successful. For the final least squares refinement, these solvent 
molecules were MASK'ed using OLEX2. 
A solvent mask was calculated and 216 electrons were 
found in a volume of 624Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C3H7NO], 0.9[H2O] per Formula Unit 
which account for 232 electrons 
per unit cell.
;
_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. Restrained distances
 P8C-F9C \\sim P8D-F9D
 with sigma of 0.02
 F10C-F11C \\sim F10D-F11D
 with sigma of 0.04
 P8C-F10C \\sim P8D-F10D
 with sigma of 0.02
 F11C-F14C \\sim F11D-F14D
 with sigma of 0.04
 P8C-F11C \\sim P8D-F11D
 with sigma of 0.02
 P8C-F12C \\sim P8D-F12D
 with sigma of 0.02
 P8C-F13C \\sim P8D-F13D
 with sigma of 0.02
 P8C-F14C \\sim P8D-F14D
 with sigma of 0.02
 F12C-F14C \\sim F12D-F14D
 with sigma of 0.04
 F10C-F13C \\sim F10D-F13D
 with sigma of 0.04
 F11C-F12C \\sim F11D-F12D
 with sigma of 0.04
 F10C-F12C \\sim F10D-F12D
 with sigma of 0.04
 F10C-F14C \\sim F10D-F14D
 with sigma of 0.04
 F11C-F13C \\sim F11D-F13D
 with sigma of 0.04
 F12C-F13C \\sim F12D-F13D
 with sigma of 0.04
 F9C-F10C \\sim F9D-F10D
 with sigma of 0.04
 F9C-F11C \\sim F9D-F11D
 with sigma of 0.04
 F13C-F14C \\sim F13D-F14D
 with sigma of 0.04
 F9C-F12C \\sim F9D-F12D
 with sigma of 0.04
 F9C-F13C \\sim F9D-F13D
 with sigma of 0.04
 F9C-F14C \\sim F9D-F14D
 with sigma of 0.04
 P1C-F5C \\sim P1D-F5D
 with sigma of 0.02
 P1C-F6C \\sim P1D-F6D
 with sigma of 0.02
 F3C-F5C \\sim F3D-F5D
 with sigma of 0.04
 P1C-F2C \\sim P1D-F2D
 with sigma of 0.02
 F3C-F7C \\sim F3D-F7D
 with sigma of 0.04
 F4C-F6C \\sim F4D-F6D
 with sigma of 0.04
 F5C-F6C \\sim F5D-F6D
 with sigma of 0.04
 F6C-F7C \\sim F6D-F7D
 with sigma of 0.04
 P1C-F4C \\sim P1D-F4D
 with sigma of 0.02
 F3C-F6C \\sim F3D-F6D
 with sigma of 0.04
 F4C-F5C \\sim F4D-F5D
 with sigma of 0.04
 F4C-F7C \\sim F4D-F7D
 with sigma of 0.04
 P1C-F3C \\sim P1D-F3D
 with sigma of 0.02
 F5C-F7C \\sim F5D-F7D
 with sigma of 0.04
 F2C-F5C \\sim F2D-F5D
 with sigma of 0.04
 F2C-F6C \\sim F2D-F6D
 with sigma of 0.04
 F2C-F7C \\sim F2D-F7D
 with sigma of 0.04
 F3C-F4C \\sim F3D-F4D
 with sigma of 0.04
 P1C-F7C \\sim P1D-F7D
 with sigma of 0.02
 F2C-F3C \\sim F2D-F3D
 with sigma of 0.04
 F2C-F4C \\sim F2D-F4D
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P1C \\sim F2C \\sim F3C \\sim F4C \\sim F5C \\sim F6C \\sim F7C \\sim P8C \\sim
F9C \\sim F10C \\sim F11C \\sim F12C \\sim F13C \\sim F14C \\sim P1D \\sim F2D
\\sim F3D \\sim F4D \\sim F5D \\sim F6D \\sim F7D \\sim P8D \\sim F9D \\sim
F10D \\sim F11D \\sim F12D \\sim F13D \\sim F14D: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(P8D) = Uanis(P8C)
Uanis(P1D) = Uanis(P1C)
4. Rigid body (RIGU) restrains
 P1C, F2C, F3C, F4C, F5C, F6C, F7C, P8C, F9C, F10C, F11C, F12C, F13C, F14C,
 P1D, F2D, F3D, F4D, F5D, F6D, F7D, P8D, F9D, F10D, F11D, F12D, F13D, F14D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(P1D)=Sof(F2D)=Sof(F3D)=Sof(F4D)=Sof(F5D)=Sof(F6D)=Sof(F7D)=Sof(P8D)=
 Sof(F9D)=Sof(F10D)=Sof(F11D)=Sof(F12D)=Sof(F13D)=Sof(F14D)=1-FVAR(1)
 Sof(P1C)=Sof(F2C)=Sof(F3C)=Sof(F4C)=Sof(F5C)=Sof(F6C)=Sof(F7C)=Sof(P8C)=
 Sof(F9C)=Sof(F10C)=Sof(F11C)=Sof(F12C)=Sof(F13C)=Sof(F14C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C35(H35), C35B(H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C3B(H3B), C4B(H4B),
 C5B(H5B), C6B(H6B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B),
 C15B(H15B), C19B(H19B), C20B(H20B), C23B(H23B), C24B(H24B), C25B(H25B),
 C27B(H27B), C28B(H28B), C30B(H30B), C31B(H31B), C33B(H33B), C34B(H34B)
6.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36B(H36D,H36E,
 H36F), C37B(H37D,H37E,H37F), C38B(H38D,H38E,H38F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.51310(2) 0.46253(2) 0.21012(2) 0.02130(8) Uani 1 1 d . . . . .
Cl1 Cl 0.67650(7) 0.49490(4) 0.17762(4) 0.0277(2) Uani 1 1 d . . . . .
N1 N 0.4684(2) 0.44721(14) 0.13316(12) 0.0217(7) Uani 1 1 d . . . . .
N2 N 0.4313(2) 0.41854(13) 0.05331(11) 0.0200(6) Uani 1 1 d . . . . .
N3 N 0.4617(2) 0.55326(14) 0.18501(13) 0.0253(7) Uani 1 1 d . . . . .
C1 C 0.4284(3) 0.49992(16) 0.10701(15) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.4704(3) 0.39840(17) 0.10087(14) 0.0215(8) Uani 1 1 d . . . . .
C3 C 0.4227(3) 0.38556(18) 0.00756(15) 0.0256(8) Uani 1 1 d . . . . .
H3 H 0.442630 0.342000 0.006191 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3859(3) 0.41567(19) -0.03496(16) 0.0296(9) Uani 1 1 d . . . . .
H4 H 0.378598 0.393039 -0.066420 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3577(3) 0.48121(19) -0.03329(15) 0.0289(9) Uani 1 1 d . . . . .
H5 H 0.332246 0.501961 -0.063731 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3667(3) 0.51433(19) 0.01109(15) 0.0267(9) Uani 1 1 d . . . . .
H6 H 0.348245 0.558160 0.011765 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4042(3) 0.48304(17) 0.05689(15) 0.0230(8) Uani 1 1 d . . . . .
C8 C 0.4287(3) 0.55887(17) 0.13529(15) 0.0236(8) Uani 1 1 d . . . . .
C9 C 0.4022(3) 0.61788(17) 0.11431(17) 0.0301(9) Uani 1 1 d . . . . .
H9 H 0.380055 0.621220 0.079172 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4082(3) 0.67138(19) 0.14459(18) 0.0352(10) Uani 1 1 d . . . . .
H10 H 0.389911 0.711918 0.130659 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4413(3) 0.66557(19) 0.19575(18) 0.0376(11) Uani 1 1 d . . . . .
H11 H 0.445841 0.701941 0.217392 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4676(3) 0.60599(18) 0.21457(17) 0.0323(9) Uani 1 1 d . . . . .
H12 H 0.490596 0.601922 0.249547 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5185(3) 0.33544(17) 0.11053(14) 0.0209(8) Uani 1 1 d . . . . .
C14 C 0.6238(3) 0.33315(17) 0.12731(14) 0.0226(8) Uani 1 1 d . . . . .
H14 H 0.661474 0.371736 0.133066 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6742(3) 0.27541(17) 0.13567(14) 0.0226(8) Uani 1 1 d . . . . .
H15 H 0.745535 0.274839 0.147676 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6216(3) 0.21836(17) 0.12671(14) 0.0226(8) Uani 1 1 d . . . . .
C17 C 0.5142(3) 0.21932(16) 0.10901(13) 0.0194(8) Uani 1 1 d . . . . .
C18 C 0.4617(3) 0.27874(16) 0.10187(14) 0.0201(8) Uani 1 1 d . . . . .
C19 C 0.6724(3) 0.15698(18) 0.13352(14) 0.0266(9) Uani 1 1 d . . . . .
H19 H 0.743427 0.155325 0.146007 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6216(3) 0.10288(18) 0.12265(15) 0.0292(9) Uani 1 1 d . . . . .
H20 H 0.657947 0.063621 0.127081 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5142(3) 0.10189(18) 0.10453(15) 0.0273(9) Uani 1 1 d . . . . .
C22 C 0.4608(3) 0.16095(16) 0.09874(14) 0.0214(8) Uani 1 1 d . . . . .
C23 C 0.4611(3) 0.04593(18) 0.09149(16) 0.0341(10) Uani 1 1 d . . . . .
H23 H 0.496734 0.006277 0.094453 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3573(3) 0.04722(19) 0.07429(17) 0.0360(10) Uani 1 1 d . . . . .
H24 H 0.322540 0.008435 0.065494 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3036(3) 0.10378(18) 0.06971(16) 0.0312(9) Uani 1 1 d . . . . .
H25 H 0.231641 0.103582 0.058673 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3537(3) 0.16155(17) 0.08112(14) 0.0235(8) Uani 1 1 d . . . . .
C27 C 0.3015(3) 0.22158(17) 0.07610(14) 0.0232(8) Uani 1 1 d . . . . .
H27 H 0.229308 0.222409 0.065659 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3519(3) 0.27732(17) 0.08576(14) 0.0238(8) Uani 1 1 d . . . . .
H28 H 0.314455 0.316252 0.081879 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4045(3) 0.39162(18) 0.24046(14) 0.0251(8) Uani 1 1 d . . . . .
C30 C 0.3956(3) 0.44940(18) 0.26690(14) 0.0275(9) Uani 1 1 d . . . . .
H30 H 0.328918 0.468981 0.268730 0.033 Uiso 1 1 calc R U . . .
C31 C 0.4851(3) 0.47893(18) 0.29096(14) 0.0274(9) Uani 1 1 d . . . . .
H31 H 0.476359 0.517619 0.309134 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5858(3) 0.45312(19) 0.28886(15) 0.0296(9) Uani 1 1 d . . . . .
C33 C 0.5945(3) 0.39508(18) 0.26176(15) 0.0289(9) Uani 1 1 d . . . . .
H33 H 0.661760 0.376417 0.259266 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5082(3) 0.36459(17) 0.23874(15) 0.0270(9) Uani 1 1 d . . . . .
H34 H 0.517329 0.325253 0.221545 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3125(3) 0.35787(19) 0.21457(16) 0.0312(9) Uani 1 1 d . . . . .
H35 H 0.338179 0.332288 0.185470 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2274(4) 0.4006(2) 0.1942(2) 0.0612(16) Uani 1 1 d . . . . .
H36A H 0.198431 0.424266 0.222559 0.092 Uiso 1 1 calc R U . . .
H36B H 0.172020 0.375032 0.176959 0.092 Uiso 1 1 calc R U . . .
H36C H 0.255709 0.430613 0.169764 0.092 Uiso 1 1 calc R U . . .
C37 C 0.2664(4) 0.3117(2) 0.2533(2) 0.0537(14) Uani 1 1 d . . . . .
H37A H 0.231677 0.336140 0.279571 0.081 Uiso 1 1 calc R U . . .
H37B H 0.322813 0.286050 0.269623 0.081 Uiso 1 1 calc R U . . .
H37C H 0.215354 0.283586 0.235518 0.081 Uiso 1 1 calc R U . . .
C38 C 0.6805(3) 0.4869(2) 0.31135(17) 0.0387(10) Uani 1 1 d . . . . .
H38A H 0.737567 0.483526 0.287850 0.058 Uiso 1 1 calc R U . . .
H38B H 0.702159 0.467323 0.344244 0.058 Uiso 1 1 calc R U . . .
H38C H 0.663726 0.531897 0.316664 0.058 Uiso 1 1 calc R U . . .
Ru1B Ru 0.49741(2) 0.09530(2) 0.31433(2) 0.01984(8) Uani 1 1 d . . . . .
Cl1B Cl 0.33260(7) 0.06372(4) 0.34652(4) 0.0276(2) Uani 1 1 d . . . . .
N1B N 0.5382(2) 0.11398(13) 0.39088(12) 0.0209(7) Uani 1 1 d . . . . .
N2B N 0.5674(2) 0.14519(14) 0.47050(12) 0.0214(7) Uani 1 1 d . . . . .
N3B N 0.5497(2) 0.00583(13) 0.34165(11) 0.0200(6) Uani 1 1 d . . . . .
C1B C 0.5754(3) 0.06233(16) 0.41875(14) 0.0194(8) Uani 1 1 d . . . . .
C2B C 0.5330(3) 0.16454(17) 0.42191(14) 0.0215(8) Uani 1 1 d . . . . .
C3B C 0.5699(3) 0.17919(17) 0.51573(14) 0.0240(8) Uani 1 1 d . . . . .
H3B H 0.550047 0.222822 0.515816 0.029 Uiso 1 1 calc R U . . .
C4B C 0.6007(3) 0.14980(17) 0.55974(15) 0.0241(8) Uani 1 1 d . . . . .
H4B H 0.604175 0.173225 0.590886 0.029 Uiso 1 1 calc R U . . .
C5B C 0.6284(3) 0.08382(18) 0.56018(14) 0.0242(8) Uani 1 1 d . . . . .
H5B H 0.649982 0.063630 0.591487 0.029 Uiso 1 1 calc R U . . .
C6B C 0.6238(3) 0.04996(18) 0.51582(14) 0.0226(8) Uani 1 1 d . . . . .
H6B H 0.641204 0.005937 0.516134 0.027 Uiso 1 1 calc R U . . .
C7B C 0.5933(2) 0.08025(16) 0.46939(14) 0.0187(7) Uani 1 1 d . . . . .
C8B C 0.5828(3) 0.00246(16) 0.39180(14) 0.0193(8) Uani 1 1 d . . . . .
C9B C 0.6170(3) -0.05479(16) 0.41361(14) 0.0202(8) Uani 1 1 d . . . . .
H9B H 0.641233 -0.056420 0.448550 0.024 Uiso 1 1 calc R U . . .
C10B C 0.6152(3) -0.10899(17) 0.38408(14) 0.0236(8) Uani 1 1 d . . . . .
H10B H 0.637982 -0.148475 0.398524 0.028 Uiso 1 1 calc R U . . .
C11B C 0.5802(3) -0.10575(17) 0.33328(15) 0.0246(8) Uani 1 1 d . . . . .
H11B H 0.578317 -0.142755 0.312313 0.030 Uiso 1 1 calc R U . . .
C12B C 0.5480(3) -0.04765(16) 0.31374(15) 0.0238(8) Uani 1 1 d . . . . .
H12B H 0.523484 -0.045417 0.278863 0.029 Uiso 1 1 calc R U . . .
C13B C 0.4895(3) 0.22723(17) 0.41079(14) 0.0230(8) Uani 1 1 d . . . . .
C14B C 0.3853(3) 0.23215(18) 0.39311(14) 0.0253(8) Uani 1 1 d . . . . .
H14B H 0.346000 0.194481 0.385946 0.030 Uiso 1 1 calc R U . . .
C15B C 0.3379(3) 0.29086(18) 0.38582(15) 0.0276(9) Uani 1 1 d . . . . .
H15B H 0.267286 0.292975 0.372787 0.033 Uiso 1 1 calc R U . . .
C16B C 0.3925(3) 0.34710(18) 0.39732(15) 0.0277(9) Uani 1 1 d . . . . .
C17B C 0.4992(3) 0.34358(17) 0.41432(14) 0.0252(8) Uani 1 1 d . . . . .
C18B C 0.5490(3) 0.28292(17) 0.42028(14) 0.0239(8) Uani 1 1 d . . . . .
C19B C 0.3435(3) 0.40925(19) 0.39305(16) 0.0339(10) Uani 1 1 d . . . . .
H19B H 0.272532 0.412567 0.380720 0.041 Uiso 1 1 calc R U . . .
C20B C 0.3969(4) 0.4620(2) 0.40624(17) 0.0400(11) Uani 1 1 d . . . . .
H20B H 0.362208 0.501993 0.403921 0.048 Uiso 1 1 calc R U . . .
C21B C 0.5043(4) 0.46012(19) 0.42369(16) 0.0364(10) Uani 1 1 d . . . . .
C22B C 0.5564(3) 0.40019(18) 0.42629(15) 0.0303(9) Uani 1 1 d . . . . .
C23B C 0.5603(4) 0.5148(2) 0.43771(18) 0.0483(13) Uani 1 1 d . . . . .
H23B H 0.525497 0.554755 0.437965 0.058 Uiso 1 1 calc R U . . .
C24B C 0.6652(4) 0.5116(2) 0.45115(18) 0.0510(13) Uani 1 1 d . . . . .
H24B H 0.702319 0.549641 0.459753 0.061 Uiso 1 1 calc R U . . .
C25B C 0.7184(4) 0.4539(2) 0.45244(17) 0.0427(11) Uani 1 1 d . . . . .
H25B H 0.791444 0.452771 0.461073 0.051 Uiso 1 1 calc R U . . .
C26B C 0.6640(3) 0.39728(19) 0.44097(16) 0.0336(10) Uani 1 1 d . . . . .
C27B C 0.7143(3) 0.3360(2) 0.44331(16) 0.0347(10) Uani 1 1 d . . . . .
H27B H 0.787623 0.333646 0.451073 0.042 Uiso 1 1 calc R U . . .
C28B C 0.6593(3) 0.28166(19) 0.43468(15) 0.0297(9) Uani 1 1 d . . . . .
H28B H 0.694164 0.241787 0.438176 0.036 Uiso 1 1 calc R U . . .
C29B C 0.6072(3) 0.16541(17) 0.28374(14) 0.0239(8) Uani 1 1 d . . . . .
C30B C 0.6184(3) 0.10590(17) 0.25935(14) 0.0236(8) Uani 1 1 d . . . . .
H30B H 0.685187 0.086100 0.259465 0.028 Uiso 1 1 calc R U . . .
C31B C 0.5304(3) 0.07547(18) 0.23468(14) 0.0280(9) Uani 1 1 d . . . . .
H31B H 0.540571 0.036276 0.217424 0.034 Uiso 1 1 calc R U . . .
C32B C 0.4298(3) 0.10082(19) 0.23477(15) 0.0316(9) Uani 1 1 d . . . . .
C33B C 0.4177(3) 0.15990(18) 0.26014(15) 0.0294(9) Uani 1 1 d . . . . .
H33B H 0.349750 0.177929 0.261529 0.035 Uiso 1 1 calc R U . . .
C34B C 0.5033(3) 0.19230(17) 0.28317(14) 0.0257(8) Uani 1 1 d . . . . .
H34B H 0.492880 0.232603 0.298670 0.031 Uiso 1 1 calc R U . . .
C35B C 0.6976(3) 0.20196(18) 0.30851(15) 0.0284(9) Uani 1 1 d . . . . .
H35B H 0.668137 0.236062 0.330293 0.034 Uiso 1 1 calc R U . . .
C36B C 0.7728(3) 0.16298(19) 0.34193(16) 0.0332(10) Uani 1 1 d . . . . .
H36D H 0.826920 0.190891 0.357551 0.050 Uiso 1 1 calc R U . . .
H36E H 0.805623 0.130529 0.321074 0.050 Uiso 1 1 calc R U . . .
H36F H 0.734667 0.142152 0.368908 0.050 Uiso 1 1 calc R U . . .
C37B C 0.7549(3) 0.2345(2) 0.26556(16) 0.0391(10) Uani 1 1 d . . . . .
H37D H 0.809340 0.262731 0.280515 0.059 Uiso 1 1 calc R U . . .
H37E H 0.704816 0.259589 0.244239 0.059 Uiso 1 1 calc R U . . .
H37F H 0.787093 0.202107 0.244437 0.059 Uiso 1 1 calc R U . . .
C38B C 0.3352(3) 0.0669(2) 0.21167(17) 0.0413(11) Uani 1 1 d . . . . .
H38D H 0.279052 0.067750 0.235852 0.062 Uiso 1 1 calc R U . . .
H38E H 0.353393 0.022642 0.204259 0.062 Uiso 1 1 calc R U . . .
H38F H 0.311348 0.088331 0.179850 0.062 Uiso 1 1 calc R U . . .
P1C P 0.0166(3) 0.18633(16) 0.14183(14) 0.0326(6) Uani 0.719(7) 1 d D U P A 1
F2C F -0.0739(4) 0.1345(2) 0.1355(3) 0.0661(17) Uani 0.719(7) 1 d D U P A 1
F3C F 0.0926(4) 0.1328(3) 0.1634(3) 0.0708(19) Uani 0.719(7) 1 d D U P A 1
F4C F -0.0205(5) 0.2021(3) 0.1971(2) 0.0687(16) Uani 0.719(7) 1 d D U P A 1
F5C F 0.1066(6) 0.2385(4) 0.1474(3) 0.0530(17) Uani 0.719(7) 1 d D U P A 1
F6C F -0.0619(8) 0.2387(4) 0.1195(4) 0.063(2) Uani 0.719(7) 1 d D U P A 1
F7C F 0.0509(8) 0.1703(5) 0.0852(3) 0.058(2) Uani 0.719(7) 1 d D U P A 1
P8C P 0.9822(4) 0.3660(2) 0.33626(18) 0.0425(8) Uani 0.719(7) 1 d D U P A 1
F9C F 1.0885(3) 0.3392(3) 0.3602(2) 0.0649(16) Uani 0.719(7) 1 d D U P A 1
F10C F 0.9253(5) 0.3038(3) 0.3562(3) 0.0712(18) Uani 0.719(7) 1 d D U P A 1
F11C F 0.8701(5) 0.3849(4) 0.3100(3) 0.110(2) Uani 0.719(7) 1 d D U P A 1
F12C F 1.0336(7) 0.4275(2) 0.31650(19) 0.087(2) Uani 0.719(7) 1 d D U P A 1
F13C F 1.0063(7) 0.3299(4) 0.2852(3) 0.070(2) Uani 0.719(7) 1 d D U P A 1
F14C F 0.9610(8) 0.3990(4) 0.3888(3) 0.088(3) Uani 0.719(7) 1 d D U P A 1
P1D P -0.0042(7) 0.1839(5) 0.1277(3) 0.0326(6) Uani 0.281(7) 1 d D U P A 2
F2D F -0.0960(10) 0.1414(7) 0.1044(6) 0.060(3) Uani 0.281(7) 1 d D U P A 2
F3D F 0.0566(12) 0.1211(6) 0.1450(7) 0.065(3) Uani 0.281(7) 1 d D U P A 2
F4D F -0.0626(11) 0.1873(7) 0.1800(5) 0.060(3) Uani 0.281(7) 1 d D U P A 2
F5D F 0.0902(15) 0.2249(10) 0.1535(9) 0.059(4) Uani 0.281(7) 1 d D U P A 2
F6D F -0.062(2) 0.2473(9) 0.1091(9) 0.051(4) Uani 0.281(7) 1 d D U P A 2
F7D F 0.0546(17) 0.1825(11) 0.0755(6) 0.039(4) Uani 0.281(7) 1 d D U P A 2
P8D P 0.9680(10) 0.3653(6) 0.3449(5) 0.0425(8) Uani 0.281(7) 1 d D U P A 2
F9D F 1.0830(10) 0.3742(8) 0.3609(7) 0.075(4) Uani 0.281(7) 1 d D U P A 2
F10D F 0.9612(13) 0.2979(6) 0.3728(7) 0.070(4) Uani 0.281(7) 1 d D U P A 2
F11D F 0.8431(9) 0.3572(7) 0.3346(6) 0.074(3) Uani 0.281(7) 1 d D U P A 2
F12D F 0.9503(14) 0.4337(5) 0.3222(5) 0.068(3) Uani 0.281(7) 1 d D U P A 2
F13D F 0.9815(18) 0.3411(11) 0.2895(7) 0.069(4) Uani 0.281(7) 1 d D U P A 2
F14D F 0.9393(12) 0.3964(10) 0.3985(6) 0.046(3) Uani 0.281(7) 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
Ru1 Cl1 2.3934(9) . ?
Ru1 N1 2.088(3) . ?
Ru1 N3 2.108(3) . ?
Ru1 C29 2.210(4) . ?
Ru1 C30 2.182(4) . ?
Ru1 C31 2.188(4) . ?
Ru1 C32 2.224(4) . ?
Ru1 C33 2.183(4) . ?
Ru1 C34 2.189(4) . ?
N1 C1 1.384(4) . ?
N1 C2 1.328(5) . ?
N2 C2 1.382(5) . ?
N2 C3 1.381(5) . ?
N2 C7 1.401(4) . ?
N3 C8 1.351(5) . ?
N3 C12 1.349(5) . ?
C1 C7 1.377(5) . ?
C1 C8 1.441(5) . ?
C2 C13 1.473(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.343(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.423(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.352(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.427(5) . ?
C8 C9 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(5) . ?
C13 C18 1.406(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 C17 1.427(5) . ?
C16 C19 1.449(5) . ?
C17 C18 1.424(5) . ?
C17 C22 1.421(5) . ?
C18 C28 1.445(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.331(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.430(5) . ?
C21 C22 1.419(5) . ?
C21 C23 1.390(5) . ?
C22 C26 1.424(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(5) . ?
C26 C27 1.428(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.353(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(5) . ?
C29 C34 1.444(5) . ?
C29 C35 1.505(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.420(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(5) . ?
C32 C33 1.416(5) . ?
C32 C38 1.497(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9500 . ?
C35 H35 1.0000 . ?
C35 C36 1.487(6) . ?
C35 C37 1.540(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Ru1B Cl1B 2.4017(9) . ?
Ru1B N1B 2.079(3) . ?
Ru1B N3B 2.105(3) . ?
Ru1B C29B 2.211(3) . ?
Ru1B C30B 2.175(3) . ?
Ru1B C31B 2.185(4) . ?
Ru1B C32B 2.215(4) . ?
Ru1B C33B 2.176(4) . ?
Ru1B C34B 2.195(4) . ?
N1B C1B 1.377(4) . ?
N1B C2B 1.339(4) . ?
N2B C2B 1.384(5) . ?
N2B C3B 1.380(5) . ?
N2B C7B 1.403(4) . ?
N3B C8B 1.359(4) . ?
N3B C12B 1.338(4) . ?
C1B C7B 1.384(5) . ?
C1B C8B 1.446(5) . ?
C2B C13B 1.452(5) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.347(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.429(5) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.359(5) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.407(5) . ?
C8B C9B 1.390(5) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.374(5) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.382(5) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.377(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.392(5) . ?
C13B C18B 1.410(5) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.381(5) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.396(5) . ?
C16B C17B 1.416(5) . ?
C16B C19B 1.448(5) . ?
C17B C18B 1.428(5) . ?
C17B C22B 1.422(5) . ?
C18B C28B 1.441(5) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.336(6) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.426(6) . ?
C21B C22B 1.423(6) . ?
C21B C23B 1.391(6) . ?
C22B C26B 1.411(6) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.371(7) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.388(7) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.401(5) . ?
C26B C27B 1.437(6) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.353(5) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.412(5) . ?
C29B C34B 1.443(5) . ?
C29B C35B 1.506(5) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.420(5) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.393(6) . ?
C32B C33B 1.418(6) . ?
C32B C38B 1.503(5) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.398(5) . ?
C34B H34B 0.9500 . ?
C35B H35B 1.0000 . ?
C35B C36B 1.507(5) . ?
C35B C37B 1.532(5) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
P1C F2C 1.590(5) . ?
P1C F3C 1.571(5) . ?
P1C F4C 1.578(5) . ?
P1C F5C 1.589(5) . ?
P1C F6C 1.579(6) . ?
P1C F7C 1.600(6) . ?
P8C F9C 1.572(5) . ?
P8C F10C 1.595(6) . ?
P8C F11C 1.606(6) . ?
P8C F12C 1.549(6) . ?
P8C F13C 1.578(6) . ?
P8C F14C 1.573(6) . ?
P1D F2D 1.573(11) . ?
P1D F3D 1.584(12) . ?
P1D F4D 1.593(11) . ?
P1D F5D 1.601(13) . ?
P1D F6D 1.585(12) . ?
P1D F7D 1.590(12) . ?
P8D F9D 1.520(13) . ?
P8D F10D 1.593(13) . ?
P8D F11D 1.615(13) . ?
P8D F12D 1.567(13) . ?
P8D F13D 1.554(13) . ?
P8D F14D 1.604(13) . ?

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 Cl1 84.44(8) . . ?
N1 Ru1 N3 76.90(12) . . ?
N1 Ru1 C29 95.49(13) . . ?
N1 Ru1 C30 118.13(13) . . ?
N1 Ru1 C31 154.72(13) . . ?
N1 Ru1 C32 163.57(13) . . ?
N1 Ru1 C33 126.48(13) . . ?
N1 Ru1 C34 99.99(13) . . ?
N3 Ru1 Cl1 84.09(8) . . ?
N3 Ru1 C29 121.90(13) . . ?
N3 Ru1 C30 96.40(13) . . ?
N3 Ru1 C31 95.45(13) . . ?
N3 Ru1 C32 118.52(14) . . ?
N3 Ru1 C33 155.41(14) . . ?
N3 Ru1 C34 160.12(13) . . ?
C29 Ru1 Cl1 153.40(10) . . ?
C29 Ru1 C32 81.29(14) . . ?
C30 Ru1 Cl1 157.03(11) . . ?
C30 Ru1 C29 37.26(14) . . ?
C30 Ru1 C31 37.92(14) . . ?
C30 Ru1 C32 68.22(14) . . ?
C30 Ru1 C33 79.67(14) . . ?
C30 Ru1 C34 67.43(14) . . ?
C31 Ru1 Cl1 119.12(10) . . ?
C31 Ru1 C29 67.84(14) . . ?
C31 Ru1 C32 37.00(14) . . ?
C31 Ru1 C34 78.97(14) . . ?
C32 Ru1 Cl1 91.28(10) . . ?
C33 Ru1 Cl1 90.33(10) . . ?
C33 Ru1 C29 68.29(14) . . ?
C33 Ru1 C31 66.49(15) . . ?
C33 Ru1 C32 37.47(14) . . ?
C33 Ru1 C34 36.99(14) . . ?
C34 Ru1 Cl1 115.37(10) . . ?
C34 Ru1 C29 38.33(14) . . ?
C34 Ru1 C32 67.56(14) . . ?
C1 N1 Ru1 115.4(2) . . ?
C2 N1 Ru1 135.9(2) . . ?
C2 N1 C1 108.7(3) . . ?
C2 N2 C7 108.4(3) . . ?
C3 N2 C2 129.4(3) . . ?
C3 N2 C7 122.2(3) . . ?
C8 N3 Ru1 117.1(2) . . ?
C12 N3 Ru1 123.7(3) . . ?
C12 N3 C8 119.0(3) . . ?
N1 C1 C8 116.2(3) . . ?
C7 C1 N1 108.9(3) . . ?
C7 C1 C8 134.7(3) . . ?
N1 C2 N2 108.5(3) . . ?
N1 C2 C13 127.2(3) . . ?
N2 C2 C13 123.9(3) . . ?
N2 C3 H3 120.3 . . ?
C4 C3 N2 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
N2 C7 C6 117.5(3) . . ?
C1 C7 N2 105.5(3) . . ?
C1 C7 C6 136.8(4) . . ?
N3 C8 C1 114.3(3) . . ?
N3 C8 C9 121.0(4) . . ?
C9 C8 C1 124.6(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 122.3(4) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C2 118.2(3) . . ?
C14 C13 C18 120.2(3) . . ?
C18 C13 C2 121.6(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 C19 122.4(3) . . ?
C17 C16 C19 118.1(3) . . ?
C18 C17 C16 119.6(3) . . ?
C22 C17 C16 119.6(3) . . ?
C22 C17 C18 120.8(3) . . ?
C13 C18 C17 118.9(3) . . ?
C13 C18 C28 123.4(3) . . ?
C17 C18 C28 117.7(3) . . ?
C16 C19 H19 119.3 . . ?
C20 C19 C16 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.2(3) . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 118.1(3) . . ?
C23 C21 C20 122.9(4) . . ?
C23 C21 C22 119.0(4) . . ?
C17 C22 C26 119.9(3) . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 C26 119.5(3) . . ?
C21 C23 H23 119.6 . . ?
C24 C23 C21 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C22 C26 C27 118.3(3) . . ?
C25 C26 C22 119.0(3) . . ?
C25 C26 C27 122.7(3) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 H27 119.0 . . ?
C18 C28 H28 119.4 . . ?
C27 C28 C18 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C30 C29 Ru1 70.3(2) . . ?
C30 C29 C34 116.9(3) . . ?
C30 C29 C35 123.1(3) . . ?
C34 C29 Ru1 70.1(2) . . ?
C34 C29 C35 120.0(3) . . ?
C35 C29 Ru1 130.3(3) . . ?
Ru1 C30 H30 129.1 . . ?
C29 C30 Ru1 72.4(2) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(3) . . ?
C31 C30 Ru1 71.3(2) . . ?
C31 C30 H30 119.6 . . ?
Ru1 C31 H31 130.3 . . ?
C30 C31 Ru1 70.8(2) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 Ru1 72.9(2) . . ?
C32 C31 C30 122.4(4) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 Ru1 70.1(2) . . ?
C31 C32 C33 116.6(3) . . ?
C31 C32 C38 121.9(4) . . ?
C33 C32 Ru1 69.7(2) . . ?
C33 C32 C38 121.4(4) . . ?
C38 C32 Ru1 127.8(3) . . ?
Ru1 C33 H33 129.0 . . ?
C32 C33 Ru1 72.8(2) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 Ru1 71.7(2) . . ?
C34 C33 C32 122.2(4) . . ?
C34 C33 H33 118.9 . . ?
Ru1 C34 H34 130.4 . . ?
C29 C34 Ru1 71.6(2) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 Ru1 71.3(2) . . ?
C33 C34 C29 121.1(3) . . ?
C33 C34 H34 119.4 . . ?
C29 C35 H35 108.3 . . ?
C29 C35 C37 108.5(3) . . ?
C36 C35 C29 114.7(4) . . ?
C36 C35 H35 108.3 . . ?
C36 C35 C37 108.5(4) . . ?
C37 C35 H35 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1B Ru1B Cl1B 84.06(8) . . ?
N1B Ru1B N3B 77.41(11) . . ?
N1B Ru1B C29B 95.15(12) . . ?
N1B Ru1B C30B 117.68(13) . . ?
N1B Ru1B C31B 154.39(13) . . ?
N1B Ru1B C32B 163.89(13) . . ?
N1B Ru1B C33B 126.52(13) . . ?
N1B Ru1B C34B 99.82(13) . . ?
N3B Ru1B Cl1B 84.52(8) . . ?
N3B Ru1B C29B 121.28(12) . . ?
N3B Ru1B C30B 95.22(12) . . ?
N3B Ru1B C31B 94.59(13) . . ?
N3B Ru1B C32B 117.86(13) . . ?
N3B Ru1B C33B 155.00(13) . . ?
N3B Ru1B C34B 159.45(12) . . ?
C29B Ru1B Cl1B 153.49(10) . . ?
C29B Ru1B C32B 81.41(14) . . ?
C30B Ru1B Cl1B 157.75(10) . . ?
C30B Ru1B C29B 37.55(13) . . ?
C30B Ru1B C31B 38.00(14) . . ?
C30B Ru1B C32B 68.36(14) . . ?
C30B Ru1B C33B 80.30(14) . . ?
C30B Ru1B C34B 67.73(13) . . ?
C31B Ru1B Cl1B 119.76(11) . . ?
C31B Ru1B C29B 67.99(14) . . ?
C31B Ru1B C32B 36.90(15) . . ?
C31B Ru1B C34B 79.11(14) . . ?
C32B Ru1B Cl1B 92.03(11) . . ?
C33B Ru1B Cl1B 90.55(11) . . ?
C33B Ru1B C29B 68.61(14) . . ?
C33B Ru1B C31B 66.74(15) . . ?
C33B Ru1B C32B 37.67(15) . . ?
C33B Ru1B C34B 37.31(14) . . ?
C34B Ru1B Cl1B 115.66(10) . . ?
C34B Ru1B C29B 38.23(13) . . ?
C34B Ru1B C32B 67.80(14) . . ?
C1B N1B Ru1B 115.1(2) . . ?
C2B N1B Ru1B 135.6(3) . . ?
C2B N1B C1B 109.2(3) . . ?
C2B N2B C7B 109.3(3) . . ?
C3B N2B C2B 128.8(3) . . ?
C3B N2B C7B 121.7(3) . . ?
C8B N3B Ru1B 116.8(2) . . ?
C12B N3B Ru1B 124.5(2) . . ?
C12B N3B C8B 118.6(3) . . ?
N1B C1B C7B 109.2(3) . . ?
N1B C1B C8B 117.1(3) . . ?
C7B C1B C8B 133.7(3) . . ?
N1B C2B N2B 107.5(3) . . ?
N1B C2B C13B 128.8(3) . . ?
N2B C2B C13B 123.4(3) . . ?
N2B C3B H3B 120.4 . . ?
C4B C3B N2B 119.2(3) . . ?
C4B C3B H3B 120.4 . . ?
C3B C4B H4B 119.6 . . ?
C3B C4B C5B 120.8(3) . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0(4) . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B H6B 120.1 . . ?
C5B C6B C7B 119.8(3) . . ?
C7B C6B H6B 120.1 . . ?
N2B C7B C6B 118.4(3) . . ?
C1B C7B N2B 104.8(3) . . ?
C1B C7B C6B 136.6(3) . . ?
N3B C8B C1B 113.6(3) . . ?
N3B C8B C9B 121.1(3) . . ?
C9B C8B C1B 125.3(3) . . ?
C8B C9B H9B 120.4 . . ?
C10B C9B C8B 119.3(3) . . ?
C10B C9B H9B 120.4 . . ?
C9B C10B H10B 120.2 . . ?
C9B C10B C11B 119.6(3) . . ?
C11B C10B H10B 120.2 . . ?
C10B C11B H11B 120.8 . . ?
C12B C11B C10B 118.5(3) . . ?
C12B C11B H11B 120.8 . . ?
N3B C12B C11B 123.0(4) . . ?
N3B C12B H12B 118.5 . . ?
C11B C12B H12B 118.5 . . ?
C14B C13B C2B 119.0(3) . . ?
C14B C13B C18B 119.8(3) . . ?
C18B C13B C2B 121.2(3) . . ?
C13B C14B H14B 119.4 . . ?
C15B C14B C13B 121.2(4) . . ?
C15B C14B H14B 119.4 . . ?
C14B C15B H15B 119.6 . . ?
C14B C15B C16B 120.9(4) . . ?
C16B C15B H15B 119.6 . . ?
C15B C16B C17B 119.1(3) . . ?
C15B C16B C19B 122.4(4) . . ?
C17B C16B C19B 118.5(4) . . ?
C16B C17B C18B 119.9(3) . . ?
C16B C17B C22B 120.2(4) . . ?
C22B C17B C18B 119.9(4) . . ?
C13B C18B C17B 119.0(3) . . ?
C13B C18B C28B 122.9(3) . . ?
C17B C18B C28B 118.0(3) . . ?
C16B C19B H19B 119.6 . . ?
C20B C19B C16B 120.8(4) . . ?
C20B C19B H19B 119.6 . . ?
C19B C20B H20B 119.0 . . ?
C19B C20B C21B 122.1(4) . . ?
C21B C20B H20B 119.0 . . ?
C22B C21B C20B 118.7(4) . . ?
C23B C21B C20B 122.4(4) . . ?
C23B C21B C22B 118.9(4) . . ?
C17B C22B C21B 119.6(4) . . ?
C26B C22B C17B 120.5(4) . . ?
C26B C22B C21B 119.9(4) . . ?
C21B C23B H23B 119.6 . . ?
C24B C23B C21B 120.7(4) . . ?
C24B C23B H23B 119.6 . . ?
C23B C24B H24B 119.3 . . ?
C23B C24B C25B 121.4(4) . . ?
C25B C24B H24B 119.3 . . ?
C24B C25B H25B 120.1 . . ?
C24B C25B C26B 119.8(5) . . ?
C26B C25B H25B 120.1 . . ?
C22B C26B C27B 118.6(4) . . ?
C25B C26B C22B 119.2(4) . . ?
C25B C26B C27B 122.2(4) . . ?
C26B C27B H27B 119.4 . . ?
C28B C27B C26B 121.3(4) . . ?
C28B C27B H27B 119.4 . . ?
C18B C28B H28B 119.3 . . ?
C27B C28B C18B 121.4(4) . . ?
C27B C28B H28B 119.3 . . ?
C30B C29B Ru1B 69.8(2) . . ?
C30B C29B C34B 117.1(3) . . ?
C30B C29B C35B 123.5(3) . . ?
C34B C29B Ru1B 70.3(2) . . ?
C34B C29B C35B 119.4(3) . . ?
C35B C29B Ru1B 132.1(3) . . ?
Ru1B C30B H30B 128.5 . . ?
C29B C30B Ru1B 72.6(2) . . ?
C29B C30B H30B 119.8 . . ?
C29B C30B C31B 120.5(3) . . ?
C31B C30B Ru1B 71.4(2) . . ?
C31B C30B H30B 119.8 . . ?
Ru1B C31B H31B 130.9 . . ?
C30B C31B Ru1B 70.6(2) . . ?
C30B C31B H31B 118.7 . . ?
C32B C31B Ru1B 72.7(2) . . ?
C32B C31B C30B 122.6(4) . . ?
C32B C31B H31B 118.7 . . ?
C31B C32B Ru1B 70.4(2) . . ?
C31B C32B C33B 117.2(4) . . ?
C31B C32B C38B 122.9(4) . . ?
C33B C32B Ru1B 69.7(2) . . ?
C33B C32B C38B 119.8(4) . . ?
C38B C32B Ru1B 128.4(3) . . ?
Ru1B C33B H33B 128.5 . . ?
C32B C33B Ru1B 72.6(2) . . ?
C32B C33B H33B 119.2 . . ?
C34B C33B Ru1B 72.1(2) . . ?
C34B C33B C32B 121.7(4) . . ?
C34B C33B H33B 119.2 . . ?
Ru1B C34B H34B 131.2 . . ?
C29B C34B Ru1B 71.5(2) . . ?
C29B C34B H34B 119.5 . . ?
C33B C34B Ru1B 70.6(2) . . ?
C33B C34B C29B 121.0(3) . . ?
C33B C34B H34B 119.5 . . ?
C29B C35B H35B 107.8 . . ?
C29B C35B C36B 115.2(3) . . ?
C29B C35B C37B 107.3(3) . . ?
C36B C35B H35B 107.8 . . ?
C36B C35B C37B 110.6(3) . . ?
C37B C35B H35B 107.8 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C32B C38B H38D 109.5 . . ?
C32B C38B H38E 109.5 . . ?
C32B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
F2C P1C F7C 89.5(4) . . ?
F3C P1C F2C 89.0(3) . . ?
F3C P1C F4C 91.7(3) . . ?
F3C P1C F5C 91.5(4) . . ?
F3C P1C F6C 178.4(5) . . ?
F3C P1C F7C 89.3(4) . . ?
F4C P1C F2C 89.3(3) . . ?
F4C P1C F5C 91.2(4) . . ?
F4C P1C F6C 88.8(4) . . ?
F4C P1C F7C 178.5(5) . . ?
F5C P1C F2C 179.2(4) . . ?
F5C P1C F7C 89.9(4) . . ?
F6C P1C F2C 89.5(5) . . ?
F6C P1C F5C 90.0(5) . . ?
F6C P1C F7C 90.2(5) . . ?
F9C P8C F10C 88.6(4) . . ?
F9C P8C F11C 173.2(5) . . ?
F9C P8C F13C 87.9(4) . . ?
F9C P8C F14C 89.6(5) . . ?
F10C P8C F11C 86.0(4) . . ?
F12C P8C F9C 93.3(4) . . ?
F12C P8C F10C 178.0(5) . . ?
F12C P8C F11C 92.2(4) . . ?
F12C P8C F13C 90.8(4) . . ?
F12C P8C F14C 91.1(4) . . ?
F13C P8C F10C 89.8(5) . . ?
F13C P8C F11C 88.0(4) . . ?
F14C P8C F10C 88.4(4) . . ?
F14C P8C F11C 94.3(5) . . ?
F14C P8C F13C 176.9(6) . . ?
F2D P1D F3D 89.1(8) . . ?
F2D P1D F4D 89.1(8) . . ?
F2D P1D F5D 177.4(11) . . ?
F2D P1D F6D 91.7(11) . . ?
F2D P1D F7D 91.9(10) . . ?
F3D P1D F4D 92.1(9) . . ?
F3D P1D F5D 88.7(10) . . ?
F3D P1D F6D 178.1(12) . . ?
F3D P1D F7D 89.0(10) . . ?
F4D P1D F5D 89.5(10) . . ?
F6D P1D F4D 89.6(10) . . ?
F6D P1D F5D 90.5(11) . . ?
F6D P1D F7D 89.2(11) . . ?
F7D P1D F4D 178.5(11) . . ?
F7D P1D F5D 89.6(11) . . ?
F9D P8D F10D 93.3(10) . . ?
F9D P8D F11D 173.6(12) . . ?
F9D P8D F12D 96.3(10) . . ?
F9D P8D F13D 98.3(12) . . ?
F9D P8D F14D 88.3(10) . . ?
F10D P8D F11D 84.7(9) . . ?
F10D P8D F14D 86.7(10) . . ?
F12D P8D F10D 167.5(12) . . ?
F12D P8D F11D 84.8(9) . . ?
F12D P8D F14D 85.6(10) . . ?
F13D P8D F10D 98.5(12) . . ?
F13D P8D F11D 88.1(11) . . ?
F13D P8D F12D 88.1(11) . . ?
F13D P8D F14D 171.3(13) . . ?
F14D P8D F11D 85.4(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
Ru1 N1 C1 C7 179.0(2) . . . . ?
Ru1 N1 C1 C8 3.6(4) . . . . ?
Ru1 N1 C2 N2 -178.4(2) . . . . ?
Ru1 N1 C2 C13 -6.1(6) . . . . ?
Ru1 N3 C8 C1 3.2(4) . . . . ?
Ru1 N3 C8 C9 -174.3(3) . . . . ?
Ru1 N3 C12 C11 174.5(3) . . . . ?
Ru1 C29 C30 C31 -54.5(3) . . . . ?
Ru1 C29 C34 C33 53.4(3) . . . . ?
Ru1 C29 C35 C36 -60.3(5) . . . . ?
Ru1 C29 C35 C37 178.3(3) . . . . ?
Ru1 C30 C31 C32 -53.9(3) . . . . ?
Ru1 C31 C32 C33 -53.6(3) . . . . ?
Ru1 C31 C32 C38 122.9(4) . . . . ?
Ru1 C32 C33 C34 -54.4(3) . . . . ?
Ru1 C33 C34 C29 -53.6(3) . . . . ?
N1 C1 C7 N2 -0.4(4) . . . . ?
N1 C1 C7 C6 -176.2(4) . . . . ?
N1 C1 C8 N3 -4.4(4) . . . . ?
N1 C1 C8 C9 173.0(3) . . . . ?
N1 C2 C13 C14 -54.5(5) . . . . ?
N1 C2 C13 C18 127.3(4) . . . . ?
N2 C2 C13 C14 116.7(4) . . . . ?
N2 C2 C13 C18 -61.5(5) . . . . ?
N2 C3 C4 C5 1.1(5) . . . . ?
N3 C8 C9 C10 -0.9(5) . . . . ?
C1 N1 C2 N2 -0.3(4) . . . . ?
C1 N1 C2 C13 172.0(3) . . . . ?
C1 C8 C9 C10 -178.1(3) . . . . ?
C2 N1 C1 C7 0.4(4) . . . . ?
C2 N1 C1 C8 -175.0(3) . . . . ?
C2 N2 C3 C4 -177.2(3) . . . . ?
C2 N2 C7 C1 0.2(4) . . . . ?
C2 N2 C7 C6 176.9(3) . . . . ?
C2 C13 C14 C15 -178.2(3) . . . . ?
C2 C13 C18 C17 176.3(3) . . . . ?
C2 C13 C18 C28 -3.5(6) . . . . ?
C3 N2 C2 N1 176.8(3) . . . . ?
C3 N2 C2 C13 4.1(5) . . . . ?
C3 N2 C7 C1 -176.8(3) . . . . ?
C3 N2 C7 C6 0.0(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 N2 0.7(5) . . . . ?
C5 C6 C7 C1 176.2(4) . . . . ?
C7 N2 C2 N1 0.1(4) . . . . ?
C7 N2 C2 C13 -172.5(3) . . . . ?
C7 N2 C3 C4 -0.9(5) . . . . ?
C7 C1 C8 N3 -178.3(4) . . . . ?
C7 C1 C8 C9 -0.9(6) . . . . ?
C8 N3 C12 C11 -0.2(5) . . . . ?
C8 C1 C7 N2 173.8(4) . . . . ?
C8 C1 C7 C6 -2.0(7) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 N3 -0.3(6) . . . . ?
C12 N3 C8 C1 178.3(3) . . . . ?
C12 N3 C8 C9 0.8(5) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C13 C18 C28 C27 177.6(3) . . . . ?
C14 C13 C18 C17 -1.9(5) . . . . ?
C14 C13 C18 C28 178.4(3) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C14 C15 C16 C19 178.1(3) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
C15 C16 C17 C22 178.6(3) . . . . ?
C15 C16 C19 C20 -177.1(4) . . . . ?
C16 C17 C18 C13 2.5(5) . . . . ?
C16 C17 C18 C28 -177.7(3) . . . . ?
C16 C17 C22 C21 -1.8(5) . . . . ?
C16 C17 C22 C26 179.9(3) . . . . ?
C16 C19 C20 C21 -1.0(6) . . . . ?
C17 C16 C19 C20 1.4(5) . . . . ?
C17 C18 C28 C27 -2.2(5) . . . . ?
C17 C22 C26 C25 178.0(3) . . . . ?
C17 C22 C26 C27 -2.3(5) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C18 C17 C22 C21 178.2(3) . . . . ?
C18 C17 C22 C26 0.0(5) . . . . ?
C19 C16 C17 C18 -180.0(3) . . . . ?
C19 C16 C17 C22 0.0(5) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C19 C20 C21 C23 177.9(4) . . . . ?
C20 C21 C22 C17 2.2(5) . . . . ?
C20 C21 C22 C26 -179.6(3) . . . . ?
C20 C21 C23 C24 179.8(4) . . . . ?
C21 C22 C26 C25 -0.3(5) . . . . ?
C21 C22 C26 C27 179.4(3) . . . . ?
C21 C23 C24 C25 -0.2(7) . . . . ?
C22 C17 C18 C13 -177.5(3) . . . . ?
C22 C17 C18 C28 2.3(5) . . . . ?
C22 C21 C23 C24 -1.5(6) . . . . ?
C22 C26 C27 C28 2.4(6) . . . . ?
C23 C21 C22 C17 -176.5(3) . . . . ?
C23 C21 C22 C26 1.7(5) . . . . ?
C23 C24 C25 C26 1.7(7) . . . . ?
C24 C25 C26 C22 -1.4(6) . . . . ?
C24 C25 C26 C27 178.9(4) . . . . ?
C25 C26 C27 C28 -177.9(4) . . . . ?
C26 C27 C28 C18 -0.2(6) . . . . ?
C29 C30 C31 Ru1 55.1(3) . . . . ?
C29 C30 C31 C32 1.2(6) . . . . ?
C30 C29 C34 Ru1 -54.2(3) . . . . ?
C30 C29 C34 C33 -0.7(5) . . . . ?
C30 C29 C35 C36 31.3(6) . . . . ?
C30 C29 C35 C37 -90.2(5) . . . . ?
C30 C31 C32 Ru1 52.9(3) . . . . ?
C30 C31 C32 C33 -0.6(6) . . . . ?
C30 C31 C32 C38 175.8(4) . . . . ?
C31 C32 C33 Ru1 53.8(3) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 Ru1 54.9(3) . . . . ?
C32 C33 C34 C29 1.3(6) . . . . ?
C34 C29 C30 Ru1 54.0(3) . . . . ?
C34 C29 C30 C31 -0.5(5) . . . . ?
C34 C29 C35 C36 -148.7(4) . . . . ?
C34 C29 C35 C37 89.8(4) . . . . ?
C35 C29 C30 Ru1 -125.9(4) . . . . ?
C35 C29 C30 C31 179.5(4) . . . . ?
C35 C29 C34 Ru1 125.8(3) . . . . ?
C35 C29 C34 C33 179.2(3) . . . . ?
C38 C32 C33 Ru1 -122.7(4) . . . . ?
C38 C32 C33 C34 -177.1(4) . . . . ?
Ru1B N1B C1B C7B -176.3(2) . . . . ?
Ru1B N1B C1B C8B 0.7(4) . . . . ?
Ru1B N1B C2B N2B 176.3(2) . . . . ?
Ru1B N1B C2B C13B 2.7(6) . . . . ?
Ru1B N3B C8B C1B 0.6(4) . . . . ?
Ru1B N3B C8B C9B 178.8(2) . . . . ?
Ru1B N3B C12B C11B -178.1(3) . . . . ?
Ru1B C29B C30B C31B 55.1(3) . . . . ?
Ru1B C29B C34B C33B -52.5(3) . . . . ?
Ru1B C29B C35B C36B 46.9(5) . . . . ?
Ru1B C29B C35B C37B 170.6(3) . . . . ?
Ru1B C30B C31B C32B 53.2(3) . . . . ?
Ru1B C31B C32B C33B 53.3(3) . . . . ?
Ru1B C31B C32B C38B -123.7(4) . . . . ?
Ru1B C32B C33B C34B 55.1(3) . . . . ?
Ru1B C33B C34B C29B 52.9(3) . . . . ?
N1B C1B C7B N2B -1.3(4) . . . . ?
N1B C1B C7B C6B 175.2(4) . . . . ?
N1B C1B C8B N3B -0.9(4) . . . . ?
N1B C1B C8B C9B -179.0(3) . . . . ?
N1B C2B C13B C14B 57.2(5) . . . . ?
N1B C2B C13B C18B -126.4(4) . . . . ?
N2B C2B C13B C14B -115.5(4) . . . . ?
N2B C2B C13B C18B 60.9(5) . . . . ?
N2B C3B C4B C5B -1.5(5) . . . . ?
N3B C8B C9B C10B -1.2(5) . . . . ?
C1B N1B C2B N2B 0.0(4) . . . . ?
C1B N1B C2B C13B -173.6(3) . . . . ?
C1B C8B C9B C10B 176.8(3) . . . . ?
C2B N1B C1B C7B 0.8(4) . . . . ?
C2B N1B C1B C8B 177.9(3) . . . . ?
C2B N2B C3B C4B 175.9(3) . . . . ?
C2B N2B C7B C1B 1.3(4) . . . . ?
C2B N2B C7B C6B -176.0(3) . . . . ?
C2B C13B C14B C15B 174.9(3) . . . . ?
C2B C13B C18B C17B -172.8(3) . . . . ?
C2B C13B C18B C28B 8.7(6) . . . . ?
C3B N2B C2B N1B -175.4(3) . . . . ?
C3B N2B C2B C13B -1.4(5) . . . . ?
C3B N2B C7B C1B 176.3(3) . . . . ?
C3B N2B C7B C6B -0.9(5) . . . . ?
C3B C4B C5B C6B 0.1(5) . . . . ?
C4B C5B C6B C7B 0.9(5) . . . . ?
C5B C6B C7B N2B -0.5(5) . . . . ?
C5B C6B C7B C1B -176.6(4) . . . . ?
C7B N2B C2B N1B -0.8(4) . . . . ?
C7B N2B C2B C13B 173.2(3) . . . . ?
C7B N2B C3B C4B 1.9(5) . . . . ?
C7B C1B C8B N3B 175.3(3) . . . . ?
C7B C1B C8B C9B -2.8(6) . . . . ?
C8B N3B C12B C11B -1.3(5) . . . . ?
C8B C1B C7B N2B -177.6(3) . . . . ?
C8B C1B C7B C6B -1.2(7) . . . . ?
C8B C9B C10B C11B 0.3(5) . . . . ?
C9B C10B C11B C12B 0.1(5) . . . . ?
C10B C11B C12B N3B 0.4(5) . . . . ?
C12B N3B C8B C1B -176.5(3) . . . . ?
C12B N3B C8B C9B 1.7(5) . . . . ?
C13B C14B C15B C16B -1.8(6) . . . . ?
C13B C18B C28B C27B 179.7(4) . . . . ?
C14B C13B C18B C17B 3.6(5) . . . . ?
C14B C13B C18B C28B -174.9(4) . . . . ?
C14B C15B C16B C17B 3.1(6) . . . . ?
C14B C15B C16B C19B -176.2(4) . . . . ?
C15B C16B C17B C18B -1.0(6) . . . . ?
C15B C16B C17B C22B -180.0(3) . . . . ?
C15B C16B C19B C20B 177.4(4) . . . . ?
C16B C17B C18B C13B -2.3(5) . . . . ?
C16B C17B C18B C28B 176.3(3) . . . . ?
C16B C17B C22B C21B 3.3(6) . . . . ?
C16B C17B C22B C26B -177.1(4) . . . . ?
C16B C19B C20B C21B 1.7(6) . . . . ?
C17B C16B C19B C20B -1.9(6) . . . . ?
C17B C18B C28B C27B 1.2(6) . . . . ?
C17B C22B C26B C25B 179.9(4) . . . . ?
C17B C22B C26B C27B 0.3(6) . . . . ?
C18B C13B C14B C15B -1.6(6) . . . . ?
C18B C17B C22B C21B -175.6(3) . . . . ?
C18B C17B C22B C26B 4.0(6) . . . . ?
C19B C16B C17B C18B 178.3(3) . . . . ?
C19B C16B C17B C22B -0.6(6) . . . . ?
C19B C20B C21B C22B 1.0(6) . . . . ?
C19B C20B C21B C23B -179.7(4) . . . . ?
C20B C21B C22B C17B -3.5(6) . . . . ?
C20B C21B C22B C26B 176.9(4) . . . . ?
C20B C21B C23B C24B -175.8(4) . . . . ?
C21B C22B C26B C25B -0.5(6) . . . . ?
C21B C22B C26B C27B 179.9(4) . . . . ?
C21B C23B C24B C25B -1.6(7) . . . . ?
C22B C17B C18B C13B 176.7(3) . . . . ?
C22B C17B C18B C28B -4.7(5) . . . . ?
C22B C21B C23B C24B 3.5(7) . . . . ?
C22B C26B C27B C28B -3.9(6) . . . . ?
C23B C21B C22B C17B 177.2(4) . . . . ?
C23B C21B C22B C26B -2.4(6) . . . . ?
C23B C24B C25B C26B -1.5(7) . . . . ?
C24B C25B C26B C22B 2.5(6) . . . . ?
C24B C25B C26B C27B -178.0(4) . . . . ?
C25B C26B C27B C28B 176.5(4) . . . . ?
C26B C27B C28B C18B 3.1(6) . . . . ?
C29B C30B C31B Ru1B -55.6(3) . . . . ?
C29B C30B C31B C32B -2.4(6) . . . . ?
C30B C29B C34B Ru1B 53.5(3) . . . . ?
C30B C29B C34B C33B 1.1(5) . . . . ?
C30B C29B C35B C36B -45.5(5) . . . . ?
C30B C29B C35B C37B 78.2(4) . . . . ?
C30B C31B C32B Ru1B -52.3(3) . . . . ?
C30B C31B C32B C33B 1.0(6) . . . . ?
C30B C31B C32B C38B -176.0(4) . . . . ?
C31B C32B C33B Ru1B -53.7(3) . . . . ?
C31B C32B C33B C34B 1.4(6) . . . . ?
C32B C33B C34B Ru1B -55.4(3) . . . . ?
C32B C33B C34B C29B -2.5(6) . . . . ?
C34B C29B C30B Ru1B -53.8(3) . . . . ?
C34B C29B C30B C31B 1.3(5) . . . . ?
C34B C29B C35B C36B 136.2(4) . . . . ?
C34B C29B C35B C37B -100.1(4) . . . . ?
C35B C29B C30B Ru1B 127.9(3) . . . . ?
C35B C29B C30B C31B -177.0(3) . . . . ?
C35B C29B C34B Ru1B -128.0(3) . . . . ?
C35B C29B C34B C33B 179.5(3) . . . . ?
C38B C32B C33B Ru1B 123.4(4) . . . . ?
C38B C32B C33B C34B 178.5(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 216 electrons were 
found in a volume of 624Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C3H7NO], 0.9[H2O] per Formula Unit 
which account for 232 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 0.180 0.274 0.492 156.2 54.3 '1 C3H7NO,1.8 H2O'
2 -0.180 0.726 0.508 156.2 54.3 '1 C3H7NO,1.8 H2O'
3 0.320 0.774 0.008 156.2 54.3 '1 C3H7NO,1.8 H2O'
4 0.680 0.226 0.992 156.2 54.3 '1 C3H7NO,1.8 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id GPB_221130_Q_RuPyr
_olex2_submission_special_instructions 'No special instructions were received'
