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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4ClRuCl
_database_code_depnum_ccdc_archive 'CCDC 1546577'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H26 Cl2 F6 N5 O P Ru'
_chemical_formula_weight         801.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   8.7151(13)
_cell_length_b                   13.061(2)
_cell_length_c                   27.254(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.409(2)
_cell_angle_gamma                90.00
_cell_volume                     3093.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    444
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      23.0

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.426888
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17117
_diffrn_reflns_av_R_equivalents  0.1400
_diffrn_reflns_av_sigmaI/netI    0.2334
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         28.44
_reflns_number_total             7136
_reflns_number_gt                3080
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0757P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7136
_refine_ls_number_parameters     473
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1879
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.41612(8) 0.56010(5) 0.33024(2) 0.0231(2) Uani 1 1 d . . .
Cl1 Cl 0.3306(2) 0.72048(16) 0.29071(8) 0.0325(5) Uani 1 1 d . . .
Cl2 Cl 0.1576(3) 0.52758(19) 0.55152(8) 0.0455(7) Uani 1 1 d . . .
N2 N 0.4556(8) 0.5288(5) 0.2624(2) 0.0274(17) Uani 1 1 d . . .
N5 N 0.3653(7) 0.5738(5) 0.4058(2) 0.0244(16) Uani 1 1 d . . .
N4 N 0.4880(7) 0.4228(5) 0.3584(2) 0.0242(16) Uani 1 1 d . . .
N1 N 0.2119(7) 0.4902(5) 0.3070(2) 0.0243(16) Uani 1 1 d . . .
C23 C 0.2418(9) 0.5465(7) 0.4964(3) 0.032(2) Uani 1 1 d . . .
C29 C 0.3026(9) 0.6568(6) 0.4294(3) 0.026(2) Uani 1 1 d . . .
C24 C 0.2340(9) 0.6453(7) 0.4751(3) 0.026(2) Uani 1 1 d . . .
C22 C 0.3118(9) 0.4669(6) 0.4754(3) 0.029(2) Uani 1 1 d . . .
H22 H 0.3179 0.4031 0.4907 0.034 Uiso 1 1 calc R . .
C21 C 0.3752(9) 0.4829(6) 0.4299(3) 0.0254(19) Uani 1 1 d . . .
C20 C 0.4486(9) 0.3988(6) 0.4047(3) 0.0234(19) Uani 1 1 d . . .
F1 F 1.0451(7) 0.0776(5) 0.4469(2) 0.0699(19) Uani 1 1 d . . .
F2 F 1.2369(8) 0.1005(5) 0.3995(2) 0.077(2) Uani 1 1 d . . .
N3 N 0.6388(8) 0.6153(5) 0.3298(3) 0.0297(17) Uani 1 1 d . . .
C10 C 0.5925(10) 0.5575(7) 0.2462(3) 0.031(2) Uani 1 1 d . . .
C13 C 0.9324(11) 0.6849(7) 0.3170(4) 0.049(3) Uani 1 1 d . . .
H13 H 1.0317 0.7076 0.3129 0.059 Uiso 1 1 calc R . .
C14 C 0.8751(11) 0.6942(7) 0.3625(4) 0.042(3) Uani 1 1 d . . .
H14 H 0.9332 0.7232 0.3889 0.051 Uiso 1 1 calc R . .
C11 C 0.6945(10) 0.6061(6) 0.2847(3) 0.032(2) Uani 1 1 d . . .
C15 C 0.7255(10) 0.6581(7) 0.3671(3) 0.033(2) Uani 1 1 d . . .
H15 H 0.6844 0.6642 0.3975 0.040 Uiso 1 1 calc R . .
C12 C 0.8455(11) 0.6422(7) 0.2771(4) 0.039(3) Uani 1 1 d . . .
H12 H 0.8847 0.6374 0.2464 0.047 Uiso 1 1 calc R . .
C25 C 0.1687(10) 0.7320(7) 0.4953(3) 0.034(2) Uani 1 1 d . . .
H25 H 0.1218 0.7257 0.5247 0.041 Uiso 1 1 calc R . .
C27 C 0.2410(10) 0.8358(7) 0.4295(3) 0.038(2) Uani 1 1 d . . .
H27 H 0.2431 0.8997 0.4145 0.046 Uiso 1 1 calc R . .
C28 C 0.3073(10) 0.7532(6) 0.4077(3) 0.031(2) Uani 1 1 d . . .
H28 H 0.3550 0.7618 0.3786 0.037 Uiso 1 1 calc R . .
C18 C 0.5607(10) 0.2323(7) 0.4001(3) 0.038(2) Uani 1 1 d . . .
H18 H 0.5880 0.1693 0.4140 0.046 Uiso 1 1 calc R . .
C17 C 0.5956(9) 0.2585(6) 0.3527(3) 0.031(2) Uani 1 1 d . . .
H17 H 0.6455 0.2114 0.3339 0.037 Uiso 1 1 calc R . .
C19 C 0.4825(9) 0.3063(6) 0.4252(3) 0.029(2) Uani 1 1 d . . .
H19 H 0.4531 0.2920 0.4566 0.035 Uiso 1 1 calc R . .
C1 C 0.0971(9) 0.4587(6) 0.3343(3) 0.029(2) Uani 1 1 d . . .
H1 H 0.1055 0.4733 0.3678 0.035 Uiso 1 1 calc R . .
C5 C 0.2017(10) 0.4638(6) 0.2579(3) 0.029(2) Uani 1 1 d . . .
C9 C 0.6196(11) 0.5363(7) 0.1977(3) 0.038(2) Uani 1 1 d . . .
H9 H 0.7142 0.5524 0.1860 0.046 Uiso 1 1 calc R . .
C4 C 0.0742(12) 0.4148(7) 0.2372(4) 0.045(3) Uani 1 1 d . . .
H4 H 0.0672 0.4002 0.2037 0.054 Uiso 1 1 calc R . .
C6 C 0.3406(11) 0.4877(7) 0.2326(3) 0.034(2) Uani 1 1 d . . .
C2 C -0.0306(10) 0.4066(7) 0.3154(4) 0.037(2) Uani 1 1 d . . .
H2 H -0.1056 0.3853 0.3357 0.045 Uiso 1 1 calc R . .
C8 C 0.5058(12) 0.4911(7) 0.1668(3) 0.043(3) Uani 1 1 d . . .
H8 H 0.5242 0.4772 0.1343 0.051 Uiso 1 1 calc R . .
C7 C 0.3662(12) 0.4668(6) 0.1836(3) 0.043(3) Uani 1 1 d . . .
H7 H 0.2896 0.4368 0.1627 0.051 Uiso 1 1 calc R . .
C3 C -0.0453(11) 0.3864(7) 0.2653(4) 0.045(3) Uani 1 1 d . . .
H3 H -0.1330 0.3546 0.2509 0.054 Uiso 1 1 calc R . .
C26 C 0.1718(10) 0.8256(7) 0.4731(3) 0.037(2) Uani 1 1 d . . .
H26 H 0.1275 0.8820 0.4872 0.044 Uiso 1 1 calc R . .
C16 C 0.5582(9) 0.3514(7) 0.3337(3) 0.028(2) Uani 1 1 d . . .
H16 H 0.5827 0.3660 0.3018 0.034 Uiso 1 1 calc R . .
O1 O 1.2603(10) 0.2339(6) 0.5211(3) 0.064(2) Uani 1 1 d D . .
H1A H 1.2134 0.2255 0.4941 0.097 Uiso 1 1 calc R . .
C30 C 1.2827(19) 0.1336(12) 0.5462(5) 0.113(6) Uani 1 1 d D . .
H30A H 1.3289 0.1442 0.5793 0.135 Uiso 1 1 calc R . .
H30B H 1.1837 0.1007 0.5485 0.135 Uiso 1 1 calc R . .
P1A P 1.081(4) 0.143(3) 0.3932(12) 0.046(6) Uani 0.38(4) 1 d PU A 1
F4A F 1.054(4) 0.041(4) 0.3600(13) 0.082(13) Uani 0.38(4) 1 d P A 1
P6A F 0.911(4) 0.184(4) 0.3839(14) 0.085(13) Uani 0.38(4) 1 d P A 1
F3A F 1.115(4) 0.244(3) 0.4263(14) 0.077(12) Uani 0.38(4) 1 d P A 1
F5A F 1.147(5) 0.202(2) 0.3504(8) 0.070(11) Uani 0.38(4) 1 d P A 1
P1B P 1.041(3) 0.1161(19) 0.3946(8) 0.052(4) Uani 0.62(4) 1 d PU A 255
F3B F 1.067(4) 0.227(2) 0.4160(10) 0.111(13) Uani 0.62(4) 1 d P A 255
F4B F 1.017(3) 0.004(2) 0.3750(9) 0.068(6) Uani 0.62(4) 1 d P A 255
F5B F 1.029(4) 0.1561(18) 0.3389(5) 0.097(11) Uani 0.62(4) 1 d P A 255
F6B F 0.857(2) 0.118(3) 0.3971(6) 0.089(8) Uani 0.62(4) 1 d P A 255
C31 C 1.3792(19) 0.0691(15) 0.5199(6) 0.152(8) Uani 1 1 d D . .
H31A H 1.3365 0.0619 0.4866 0.227 Uiso 1 1 calc R . .
H31B H 1.3863 0.0030 0.5353 0.227 Uiso 1 1 calc R . .
H31C H 1.4800 0.0988 0.5201 0.227 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.950(7) . ?
Ru1 N4 2.031(6) . ?
Ru1 N1 2.057(7) . ?
Ru1 N3 2.071(7) . ?
Ru1 N5 2.148(6) . ?
Ru1 Cl1 2.446(2) . ?
Cl2 C23 1.739(8) . ?
N2 C6 1.352(11) . ?
N2 C10 1.357(10) . ?
N5 C21 1.357(10) . ?
N5 C29 1.392(9) . ?
N4 C16 1.327(9) . ?
N4 C20 1.369(9) . ?
N1 C1 1.357(9) . ?
N1 C5 1.377(10) . ?
C23 C22 1.354(11) . ?
C23 C24 1.414(11) . ?
C29 C28 1.393(11) . ?
C29 C24 1.430(10) . ?
C24 C25 1.399(11) . ?
C22 C21 1.412(10) . ?
C22 H22 0.9300 . ?
C21 C20 1.469(10) . ?
C20 C19 1.354(10) . ?
F1 P1B 1.51(2) . ?
F1 P1A 1.74(3) . ?
F2 P1A 1.46(4) . ?
F2 P1B 1.71(2) . ?
N3 C15 1.343(11) . ?
N3 C11 1.360(10) . ?
C10 C9 1.388(11) . ?
C10 C11 1.467(12) . ?
C13 C14 1.375(12) . ?
C13 C12 1.394(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(11) . ?
C14 H14 0.9300 . ?
C11 C12 1.428(11) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C25 C26 1.365(12) . ?
C25 H25 0.9300 . ?
C27 C26 1.379(11) . ?
C27 C28 1.380(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C18 C17 1.391(11) . ?
C18 C19 1.393(11) . ?
C18 H18 0.9300 . ?
C17 C16 1.349(11) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C1 C2 1.371(11) . ?
C1 H1 0.9300 . ?
C5 C4 1.366(12) . ?
C5 C6 1.472(11) . ?
C9 C8 1.384(13) . ?
C9 H9 0.9300 . ?
C4 C3 1.390(13) . ?
C4 H4 0.9300 . ?
C6 C7 1.398(11) . ?
C2 C3 1.385(13) . ?
C2 H2 0.9300 . ?
C8 C7 1.370(12) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
O1 C30 1.484(13) . ?
O1 H1A 0.8200 . ?
C30 C31 1.422(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
P1A F5A 1.55(3) . ?
P1A P6A 1.58(4) . ?
P1A F4A 1.61(5) . ?
P1A F3A 1.62(5) . ?
P1B F3B 1.57(4) . ?
P1B F4B 1.57(3) . ?
P1B F5B 1.60(3) . ?
P1B F6B 1.61(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
N2 Ru1 N4 95.8(3) . . ?
N2 Ru1 N1 80.0(3) . . ?
N4 Ru1 N1 87.6(3) . . ?
N2 Ru1 N3 80.4(3) . . ?
N4 Ru1 N3 92.7(3) . . ?
N1 Ru1 N3 160.3(3) . . ?
N2 Ru1 N5 172.5(3) . . ?
N4 Ru1 N5 78.0(2) . . ?
N1 Ru1 N5 95.5(2) . . ?
N3 Ru1 N5 103.9(3) . . ?
N2 Ru1 Cl1 80.33(19) . . ?
N4 Ru1 Cl1 176.08(18) . . ?
N1 Ru1 Cl1 91.00(19) . . ?
N3 Ru1 Cl1 87.31(19) . . ?
N5 Ru1 Cl1 105.82(18) . . ?
C6 N2 C10 122.9(7) . . ?
C6 N2 Ru1 118.5(5) . . ?
C10 N2 Ru1 118.3(6) . . ?
C21 N5 C29 118.0(6) . . ?
C21 N5 Ru1 112.4(5) . . ?
C29 N5 Ru1 128.7(5) . . ?
C16 N4 C20 117.7(7) . . ?
C16 N4 Ru1 124.7(6) . . ?
C20 N4 Ru1 117.3(5) . . ?
C1 N1 C5 117.6(7) . . ?
C1 N1 Ru1 128.5(6) . . ?
C5 N1 Ru1 113.6(5) . . ?
C22 C23 C24 122.4(7) . . ?
C22 C23 Cl2 119.3(7) . . ?
C24 C23 Cl2 118.3(6) . . ?
N5 C29 C28 118.8(7) . . ?
N5 C29 C24 121.7(7) . . ?
C28 C29 C24 119.5(7) . . ?
C25 C24 C23 125.8(7) . . ?
C25 C24 C29 117.9(8) . . ?
C23 C24 C29 116.3(7) . . ?
C23 C22 C21 118.4(8) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
N5 C21 C22 122.7(7) . . ?
N5 C21 C20 116.2(7) . . ?
C22 C21 C20 121.0(7) . . ?
C19 C20 N4 121.5(7) . . ?
C19 C20 C21 124.3(7) . . ?
N4 C20 C21 114.1(7) . . ?
P1B F1 P1A 15.5(15) . . ?
P1A F2 P1B 15.5(16) . . ?
C15 N3 C11 120.2(7) . . ?
C15 N3 Ru1 127.8(6) . . ?
C11 N3 Ru1 112.0(6) . . ?
N2 C10 C9 118.3(8) . . ?
N2 C10 C11 112.7(7) . . ?
C9 C10 C11 129.0(8) . . ?
C14 C13 C12 121.7(9) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 117.2(9) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
N3 C11 C12 119.9(9) . . ?
N3 C11 C10 116.5(7) . . ?
C12 C11 C10 123.6(8) . . ?
N3 C15 C14 123.0(9) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C13 C12 C11 118.0(8) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C26 C25 C24 121.8(8) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C26 C27 C28 121.3(9) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C29 119.8(8) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C17 C18 C19 115.9(8) . . ?
C17 C18 H18 122.1 . . ?
C19 C18 H18 122.1 . . ?
C16 C17 C18 120.9(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C20 C19 C18 121.0(8) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N1 C1 C2 123.7(8) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C4 C5 N1 120.5(8) . . ?
C4 C5 C6 125.3(9) . . ?
N1 C5 C6 114.1(8) . . ?
C8 C9 C10 119.9(8) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C4 C3 121.2(9) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N2 C6 C7 119.1(8) . . ?
N2 C6 C5 113.6(7) . . ?
C7 C6 C5 127.2(9) . . ?
C1 C2 C3 118.4(8) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C7 C8 C9 120.6(9) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C7 C6 119.1(10) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C2 C3 C4 118.4(9) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C25 C26 C27 119.6(8) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N4 C16 C17 122.9(8) . . ?
N4 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C30 O1 H1A 109.5 . . ?
C31 C30 O1 110.7(14) . . ?
C31 C30 H30A 109.5 . . ?
O1 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
O1 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
F2 P1A F5A 83.2(15) . . ?
F2 P1A P6A 177(3) . . ?
F5A P1A P6A 96(2) . . ?
F2 P1A F4A 81(2) . . ?
F5A P1A F4A 92(2) . . ?
P6A P1A F4A 95(2) . . ?
F2 P1A F3A 97(2) . . ?
F5A P1A F3A 87(2) . . ?
P6A P1A F3A 86(2) . . ?
F4A P1A F3A 178(3) . . ?
F2 P1A F1 86.8(17) . . ?
F5A P1A F1 168(2) . . ?
P6A P1A F1 94(2) . . ?
F4A P1A F1 92.5(18) . . ?
F3A P1A F1 88(2) . . ?
F1 P1B F3B 88.1(15) . . ?
F1 P1B F4B 90.2(12) . . ?
F3B P1B F4B 178(2) . . ?
F1 P1B F5B 177.5(15) . . ?
F3B P1B F5B 92.6(14) . . ?
F4B P1B F5B 89.1(14) . . ?
F1 P1B F6B 85.1(10) . . ?
F3B P1B F6B 94.7(17) . . ?
F4B P1B F6B 85.4(14) . . ?
F5B P1B F6B 92.5(16) . . ?
F1 P1B F2 86.5(12) . . ?
F3B P1B F2 88.3(13) . . ?
F4B P1B F2 91.2(15) . . ?
F5B P1B F2 96.0(12) . . ?
F6B P1B F2 170.9(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
N4 Ru1 N2 C6 91.4(6) . . . . ?
N1 Ru1 N2 C6 4.9(6) . . . . ?
N3 Ru1 N2 C6 -176.8(7) . . . . ?
Cl1 Ru1 N2 C6 -87.9(6) . . . . ?
N4 Ru1 N2 C10 -94.3(6) . . . . ?
N1 Ru1 N2 C10 179.1(6) . . . . ?
N3 Ru1 N2 C10 -2.5(6) . . . . ?
Cl1 Ru1 N2 C10 86.4(6) . . . . ?
N4 Ru1 N5 C21 -12.5(5) . . . . ?
N1 Ru1 N5 C21 74.0(6) . . . . ?
N3 Ru1 N5 C21 -102.3(6) . . . . ?
Cl1 Ru1 N5 C21 166.6(5) . . . . ?
N4 Ru1 N5 C29 178.6(7) . . . . ?
N1 Ru1 N5 C29 -95.0(7) . . . . ?
N3 Ru1 N5 C29 88.8(7) . . . . ?
Cl1 Ru1 N5 C29 -2.4(7) . . . . ?
N2 Ru1 N4 C16 8.7(7) . . . . ?
N1 Ru1 N4 C16 88.4(7) . . . . ?
N3 Ru1 N4 C16 -71.9(7) . . . . ?
N5 Ru1 N4 C16 -175.5(7) . . . . ?
N2 Ru1 N4 C20 -165.1(6) . . . . ?
N1 Ru1 N4 C20 -85.4(6) . . . . ?
N3 Ru1 N4 C20 114.3(6) . . . . ?
N5 Ru1 N4 C20 10.7(5) . . . . ?
N2 Ru1 N1 C1 169.2(7) . . . . ?
N4 Ru1 N1 C1 72.8(7) . . . . ?
N3 Ru1 N1 C1 164.4(7) . . . . ?
N5 Ru1 N1 C1 -4.8(7) . . . . ?
Cl1 Ru1 N1 C1 -110.8(6) . . . . ?
N2 Ru1 N1 C5 -3.6(5) . . . . ?
N4 Ru1 N1 C5 -99.9(5) . . . . ?
N3 Ru1 N1 C5 -8.4(11) . . . . ?
N5 Ru1 N1 C5 -177.6(5) . . . . ?
Cl1 Ru1 N1 C5 76.4(5) . . . . ?
C21 N5 C29 C28 172.8(8) . . . . ?
Ru1 N5 C29 C28 -18.8(11) . . . . ?
C21 N5 C29 C24 -7.1(12) . . . . ?
Ru1 N5 C29 C24 161.3(6) . . . . ?
C22 C23 C24 C25 -177.7(9) . . . . ?
Cl2 C23 C24 C25 2.5(12) . . . . ?
C22 C23 C24 C29 0.9(13) . . . . ?
Cl2 C23 C24 C29 -179.0(6) . . . . ?
N5 C29 C24 C25 -177.7(8) . . . . ?
C28 C29 C24 C25 2.4(12) . . . . ?
N5 C29 C24 C23 3.7(12) . . . . ?
C28 C29 C24 C23 -176.2(8) . . . . ?
C24 C23 C22 C21 -1.8(13) . . . . ?
Cl2 C23 C22 C21 178.0(6) . . . . ?
C29 N5 C21 C22 6.2(12) . . . . ?
Ru1 N5 C21 C22 -164.0(6) . . . . ?
C29 N5 C21 C20 -177.2(7) . . . . ?
Ru1 N5 C21 C20 12.6(9) . . . . ?
C23 C22 C21 N5 -1.8(13) . . . . ?
C23 C22 C21 C20 -178.2(8) . . . . ?
C16 N4 C20 C19 1.4(12) . . . . ?
Ru1 N4 C20 C19 175.6(6) . . . . ?
C16 N4 C20 C21 178.5(7) . . . . ?
Ru1 N4 C20 C21 -7.3(9) . . . . ?
N5 C21 C20 C19 172.9(8) . . . . ?
C22 C21 C20 C19 -10.4(13) . . . . ?
N5 C21 C20 N4 -4.1(11) . . . . ?
C22 C21 C20 N4 172.6(7) . . . . ?
N2 Ru1 N3 C15 -179.1(7) . . . . ?
N4 Ru1 N3 C15 -83.7(7) . . . . ?
N1 Ru1 N3 C15 -174.3(7) . . . . ?
N5 Ru1 N3 C15 -5.4(7) . . . . ?
Cl1 Ru1 N3 C15 100.2(7) . . . . ?
N2 Ru1 N3 C11 2.3(5) . . . . ?
N4 Ru1 N3 C11 97.7(6) . . . . ?
N1 Ru1 N3 C11 7.1(11) . . . . ?
N5 Ru1 N3 C11 176.0(5) . . . . ?
Cl1 Ru1 N3 C11 -78.4(5) . . . . ?
C6 N2 C10 C9 -5.2(12) . . . . ?
Ru1 N2 C10 C9 -179.2(6) . . . . ?
C6 N2 C10 C11 176.2(7) . . . . ?
Ru1 N2 C10 C11 2.2(9) . . . . ?
C12 C13 C14 C15 0.5(14) . . . . ?
C15 N3 C11 C12 -0.1(12) . . . . ?
Ru1 N3 C11 C12 178.6(6) . . . . ?
C15 N3 C11 C10 179.5(7) . . . . ?
Ru1 N3 C11 C10 -1.8(9) . . . . ?
N2 C10 C11 N3 -0.2(11) . . . . ?
C9 C10 C11 N3 -178.5(8) . . . . ?
N2 C10 C11 C12 179.4(8) . . . . ?
C9 C10 C11 C12 1.1(14) . . . . ?
C11 N3 C15 C14 -0.6(13) . . . . ?
Ru1 N3 C15 C14 -179.1(6) . . . . ?
C13 C14 C15 N3 0.4(13) . . . . ?
C14 C13 C12 C11 -1.2(14) . . . . ?
N3 C11 C12 C13 1.0(13) . . . . ?
C10 C11 C12 C13 -178.6(8) . . . . ?
C23 C24 C25 C26 177.3(9) . . . . ?
C29 C24 C25 C26 -1.2(13) . . . . ?
C26 C27 C28 C29 1.1(14) . . . . ?
N5 C29 C28 C27 177.7(8) . . . . ?
C24 C29 C28 C27 -2.4(13) . . . . ?
C19 C18 C17 C16 1.6(13) . . . . ?
N4 C20 C19 C18 0.8(13) . . . . ?
C21 C20 C19 C18 -176.0(8) . . . . ?
C17 C18 C19 C20 -2.2(13) . . . . ?
C5 N1 C1 C2 -3.1(12) . . . . ?
Ru1 N1 C1 C2 -175.6(6) . . . . ?
C1 N1 C5 C4 5.0(11) . . . . ?
Ru1 N1 C5 C4 178.7(6) . . . . ?
C1 N1 C5 C6 -171.6(7) . . . . ?
Ru1 N1 C5 C6 2.0(9) . . . . ?
N2 C10 C9 C8 2.9(13) . . . . ?
C11 C10 C9 C8 -178.9(9) . . . . ?
N1 C5 C4 C3 -2.8(13) . . . . ?
C6 C5 C4 C3 173.5(8) . . . . ?
C10 N2 C6 C7 4.7(13) . . . . ?
Ru1 N2 C6 C7 178.7(6) . . . . ?
C10 N2 C6 C5 -179.1(7) . . . . ?
Ru1 N2 C6 C5 -5.1(10) . . . . ?
C4 C5 C6 N2 -174.7(8) . . . . ?
N1 C5 C6 N2 1.8(11) . . . . ?
C4 C5 C6 C7 1.1(14) . . . . ?
N1 C5 C6 C7 177.6(8) . . . . ?
N1 C1 C2 C3 -1.3(13) . . . . ?
C10 C9 C8 C7 -0.2(14) . . . . ?
C9 C8 C7 C6 -0.3(14) . . . . ?
N2 C6 C7 C8 -1.8(13) . . . . ?
C5 C6 C7 C8 -177.4(9) . . . . ?
C1 C2 C3 C4 3.6(13) . . . . ?
C5 C4 C3 C2 -1.6(14) . . . . ?
C24 C25 C26 C27 0.0(14) . . . . ?
C28 C27 C26 C25 0.1(15) . . . . ?
C20 N4 C16 C17 -2.0(12) . . . . ?
Ru1 N4 C16 C17 -175.7(6) . . . . ?
C18 C17 C16 N4 0.5(14) . . . . ?
P1B F2 P1A F5A -137(9) . . . . ?
P1B F2 P1A F4A -44(7) . . . . ?
P1B F2 P1A F3A 137(9) . . . . ?
P1B F2 P1A F1 49(7) . . . . ?
P1B F1 P1A F2 -120(9) . . . . ?
P1B F1 P1A F5A -151(20) . . . . ?
P1B F1 P1A P6A 57(7) . . . . ?
P1B F1 P1A F4A -39(7) . . . . ?
P1B F1 P1A F3A 143(9) . . . . ?
P1A F1 P1B F3B -41(7) . . . . ?
P1A F1 P1B F4B 139(8) . . . . ?
P1A F1 P1B F6B -136(8) . . . . ?
P1A F1 P1B F2 48(7) . . . . ?
P1A F2 P1B F1 -119(8) . . . . ?
P1A F2 P1B F3B -31(7) . . . . ?
P1A F2 P1B F4B 151(9) . . . . ?
P1A F2 P1B F5B 62(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.155
####################################################################### 
# 
# 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_6clru
_database_code_depnum_ccdc_archive 'CCDC 1546581'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_audit_creation_date             2016-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C29 H20 Cl2 N5 Ru, F6 P'
_chemical_formula_sum            'C29 H20 Cl2 F6 N5 P Ru'
_chemical_formula_weight         755.45
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   20.524(4)
_cell_length_b                   8.2372(14)
_cell_length_c                   25.346(5)
_cell_angle_alpha                90
_cell_angle_beta                 137.909(3)
_cell_angle_gamma                90
_cell_volume                     2872.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      21.35
_exptl_absorpt_coefficient_mu    0.858
_exptl_crystal_density_diffrn    1.7469
_exptl_crystal_F_000             1504.0
_exptl_crystal_description       block
_exptl_crystal_colour            'lusterous dark purple'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector diffractometer'
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4333
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15826
_diffrn_reflns_theta_full        27.4573
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.48
_diffrn_measured_fraction_theta_full 0.9767
_diffrn_measured_fraction_theta_max 0.9763
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -26
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                3066
_reflns_number_total             6426
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.2139
_refine_diff_density_min         -0.9923
_refine_diff_density_rms         0.2099
_refine_ls_d_res_high            0.7707
_refine_ls_d_res_low             13.7573
_refine_ls_goodness_of_fit_ref   0.9724
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      0.9642
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0127P)²+6.6230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.1080
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6 \\sim P1-F8
\\sim P1-F9 \\sim P1-F10 \\sim P1-
 F11 \\sim P1-F12 \\sim P1-F13
 with sigma of 0.02
 F3-F12 \\sim F3-F11 \\sim F3-F5 \\sim F3-F9 \\sim F9-F11 \\sim F9-F12 \\sim
F9-F13 \\sim F13-F11 \\sim F13-
 F12 \\sim F13-F5
 with sigma of 0.02
 F5-F11 \\sim F5-F12
 with sigma of 0.02
 F2-F1 \\sim F2-F4 \\sim F2-F8 \\sim F2-F6 \\sim F6-F1 \\sim F6-F4 \\sim F6-F10
\\sim F10-F1 \\sim F10-F4 ~
 F10-F8 \\sim F8-F1 \\sim F8-F4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10)
\\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(F3)=Sof(F5)=Sof(F9)=Sof(F11)=Sof(F12)=Sof(F13)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F4)=Sof(F6)=Sof(F8)=Sof(F10)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ru1 Ru 0.20292(3) 0.39410(6) 0.23618(3) 0.04831(14) Uani 1.000000 . . .
Cl1 Cl 0.08236(11) 0.60340(19) 0.17370(8) 0.0619(4) Uani 1.000000 . . .
Cl2 Cl 0.22312(12) -0.03575(18) 0.22577(10) 0.0687(5) Uani 1.000000 . . .
P1 P 0.67920(18) 0.6358(3) 0.41887(16) 0.0985(7) Uani 1.000000 D . .
F1 F 0.7878(8) 0.638(2) 0.4790(11) 0.214(11) Uani 0.536(18) D U 1
F2 F 0.6709(18) 0.4687(14) 0.3912(14) 0.308(14) Uani 0.536(18) D U 1
F3 F 0.7048(16) 0.480(2) 0.4674(12) 0.179(12) Uani 0.464(18) D U -1
F4 F 0.5660(7) 0.640(3) 0.3593(9) 0.148(8) Uani 0.536(18) D U 1
F5 F 0.6552(14) 0.718(4) 0.4576(14) 0.225(15) Uani 0.464(18) D . -1
F6 F 0.6646(12) 0.7212(19) 0.3569(7) 0.153(9) Uani 0.536(18) D U 1
F8 F 0.6874(10) 0.560(2) 0.4800(8) 0.131(8) Uani 0.536(18) D U 1
F9 F 0.7130(11) 0.535(3) 0.3906(8) 0.150(8) Uani 0.464(18) D U -1
F10 F 0.6821(10) 0.8077(13) 0.4474(7) 0.109(5) Uani 0.536(18) D U 1
F11 F 0.5756(10) 0.571(3) 0.3512(12) 0.162(11) Uani 0.464(18) D U -1
F12 F 0.7899(8) 0.6911(18) 0.4914(6) 0.096(6) Uani 0.464(18) D U -1
F13 F 0.6581(11) 0.782(2) 0.3737(13) 0.239(17) Uani 0.464(18) D U -1
N1 N 0.2204(4) 0.4806(6) 0.1699(3) 0.0555(13) Uani 1.000000 . . .
N2 N 0.0979(3) 0.2794(5) 0.1376(3) 0.0503(12) Uani 1.000000 . . .
N3 N 0.1444(3) 0.2689(5) 0.2639(3) 0.0512(12) Uani 1.000000 . . .
N4 N 0.3187(3) 0.2407(6) 0.2894(2) 0.0492(12) Uani 1.000000 . . .
N5 N 0.3208(3) 0.5191(5) 0.3399(3) 0.0518(12) Uani 1.000000 . . .
C1 C 0.2858(5) 0.5844(7) 0.1907(4) 0.0681(18) Uani 1.000000 . . .
H1 H 0.3318(5) 0.6258(7) 0.2416(4) 0.082(2) Uiso 1.000000 R . .
C2 C 0.2891(6) 0.6342(9) 0.1407(5) 0.088(2) Uani 1.000000 . . .
H2 H 0.3364(6) 0.7069(9) 0.1578(5) 0.106(3) Uiso 1.000000 R . .
C3 C 0.2225(7) 0.5756(9) 0.0667(6) 0.092(3) Uani 1.000000 . . .
H3 H 0.2231(7) 0.6076(9) 0.0319(6) 0.111(3) Uiso 1.000000 R . .
C4 C 0.1531(5) 0.4672(9) 0.0431(4) 0.076(2) Uani 1.000000 . . .
H4 H 0.1065(5) 0.4264(9) -0.0080(4) 0.091(3) Uiso 1.000000 R . .
C5 C 0.1533(4) 0.4197(7) 0.0958(4) 0.0546(16) Uani 1.000000 . . .
C6 C 0.0819(4) 0.3082(7) 0.0761(3) 0.0537(16) Uani 1.000000 . . .
C7 C 0.0020(5) 0.2379(8) 0.0034(4) 0.0679(18) Uani 1.000000 . . .
H7 H -0.0092(5) 0.2550(8) -0.0392(4) 0.081(2) Uiso 1.000000 R . .
C8 C -0.0601(5) 0.1427(8) -0.0048(4) 0.078(2) Uani 1.000000 . . .
H8 H -0.1129(5) 0.0934(8) -0.0529(4) 0.094(3) Uiso 1.000000 R . .
C9 C -0.0453(4) 0.1193(8) 0.0574(4) 0.0675(17) Uani 1.000000 . . .
H9 H -0.0884(4) 0.0571(8) 0.0512(4) 0.081(2) Uiso 1.000000 R . .
C10 C 0.0347(4) 0.1898(7) 0.1290(3) 0.0552(15) Uani 1.000000 . . .
C11 C 0.0629(4) 0.1832(7) 0.2018(4) 0.0532(15) Uani 1.000000 . . .
C12 C 0.0112(4) 0.0966(8) 0.2080(4) 0.0708(18) Uani 1.000000 . . .
H12 H -0.0434(4) 0.0374(8) 0.1653(4) 0.085(2) Uiso 1.000000 R . .
C13 C 0.0409(5) 0.0986(9) 0.2773(5) 0.081(2) Uani 1.000000 . . .
H13 H 0.0060(5) 0.0426(9) 0.2819(5) 0.097(2) Uiso 1.000000 R . .
C14 C 0.1222(5) 0.1834(8) 0.3394(4) 0.0712(19) Uani 1.000000 . . .
H14 H 0.1438(5) 0.1852(8) 0.3871(4) 0.085(2) Uiso 1.000000 R . .
C15 C 0.1718(4) 0.2662(7) 0.3309(3) 0.0579(16) Uani 1.000000 . . .
H15 H 0.2273(4) 0.3234(7) 0.3739(3) 0.0695(19) Uiso 1.000000 R . .
C16 C 0.3216(4) 0.0884(7) 0.2726(3) 0.0542(15) Uani 1.000000 . . .
C17 C 0.3992(5) 0.0239(8) 0.2920(4) 0.0695(18) Uani 1.000000 . . .
H17 H 0.3972(5) -0.0822(8) 0.2783(4) 0.083(2) Uiso 1.000000 R . .
C18 C 0.4783(5) 0.1177(9) 0.3313(4) 0.0773(19) Uani 1.000000 . . .
H18 H 0.5295(5) 0.0794(9) 0.3415(4) 0.093(2) Uiso 1.000000 R . .
C19 C 0.4829(5) 0.2693(8) 0.3560(4) 0.0718(19) Uani 1.000000 . . .
H19 H 0.5384(5) 0.3326(8) 0.3855(4) 0.086(2) Uiso 1.000000 R . .
C20 C 0.4034(4) 0.3276(7) 0.3363(3) 0.0563(15) Uani 1.000000 . . .
C21 C 0.4062(5) 0.4786(7) 0.3688(4) 0.0581(16) Uani 1.000000 . . .
C22 C 0.4907(5) 0.5679(8) 0.4271(4) 0.076(2) Uani 1.000000 . . .
H22 H 0.5478(5) 0.5372(8) 0.4444(4) 0.091(2) Uiso 1.000000 R . .
C23 C 0.4904(5) 0.6982(8) 0.4586(4) 0.079(2) Uani 1.000000 . . .
H23 H 0.5461(5) 0.7614(8) 0.4952(4) 0.094(2) Uiso 1.000000 R . .
C24 C 0.4066(5) 0.7398(7) 0.4368(4) 0.0640(17) Uani 1.000000 . . .
C25 C 0.4046(6) 0.8651(8) 0.4724(4) 0.083(2) Uani 1.000000 . . .
H25 H 0.4598(6) 0.9281(8) 0.5109(4) 0.100(3) Uiso 1.000000 R . .
C26 C 0.3234(6) 0.8962(8) 0.4516(4) 0.082(2) Uani 1.000000 . . .
H26 H 0.3223(6) 0.9815(8) 0.4750(4) 0.099(2) Uiso 1.000000 R . .
C27 C 0.2404(5) 0.7991(8) 0.3946(4) 0.0724(19) Uani 1.000000 . . .
H27 H 0.1853(5) 0.8182(8) 0.3817(4) 0.087(2) Uiso 1.000000 R . .
C28 C 0.2398(5) 0.6779(7) 0.3580(3) 0.0608(17) Uani 1.000000 . . .
H28 H 0.1840(5) 0.6157(7) 0.3198(3) 0.073(2) Uiso 1.000000 R . .
C29 C 0.3226(5) 0.6457(7) 0.3773(3) 0.0560(16) Uani 1.000000 . . .


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 2.4057(15) . ?
Ru1 N1 2.086(5) . ?
Ru1 N2 1.946(4) . ?
Ru1 N3 2.061(4) . ?
Ru1 N4 2.075(4) . ?
Ru1 N5 2.094(5) . ?
Cl2 C16 1.726(6) . ?
P1 F1 1.500(11) . ?
P1 F2 1.497(10) . ?
P1 F3 1.573(13) . ?
P1 F4 1.572(11) . ?
P1 F5 1.544(12) . ?
P1 F6 1.535(9) . ?
P1 F8 1.558(11) . ?
P1 F9 1.556(11) . ?
P1 F10 1.571(9) . ?
P1 F11 1.529(13) . ?
P1 F12 1.597(10) . ?
P1 F13 1.488(12) . ?
N1 C1 1.327(7) . ?
N1 C5 1.356(7) . ?
N2 C6 1.355(6) . ?
N2 C10 1.361(7) . ?
N3 C11 1.367(7) . ?
N3 C15 1.336(6) . ?
N4 C16 1.341(6) . ?
N4 C20 1.371(7) . ?
N5 C21 1.349(7) . ?
N5 C29 1.391(7) . ?
C1 C2 1.380(8) . ?
C2 C3 1.347(10) . ?
C3 C4 1.384(9) . ?
C4 C5 1.390(7) . ?
C5 C6 1.467(8) . ?
C6 C7 1.391(8) . ?
C7 C8 1.376(8) . ?
C8 C9 1.378(8) . ?
C9 C10 1.380(7) . ?
C10 C11 1.469(7) . ?
C11 C12 1.381(7) . ?
C12 C13 1.367(8) . ?
C13 C14 1.361(8) . ?
C14 C15 1.367(7) . ?
C16 C17 1.378(7) . ?
C17 C18 1.351(8) . ?
C18 C19 1.369(8) . ?
C19 C20 1.390(7) . ?
C20 C21 1.469(8) . ?
C21 C22 1.389(8) . ?
C22 C23 1.341(8) . ?
C23 C24 1.402(8) . ?
C24 C25 1.392(8) . ?
C24 C29 1.410(8) . ?
C25 C26 1.348(8) . ?
C26 C27 1.406(8) . ?
C27 C28 1.357(8) . ?
C28 C29 1.401(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 Cl1 86.14(12) . . ?
N2 Ru1 Cl1 83.37(13) . . ?
N2 Ru1 N1 79.7(2) . . ?
N3 Ru1 Cl1 90.48(12) . . ?
N3 Ru1 N1 159.5(2) . . ?
N3 Ru1 N2 79.89(19) . . ?
N4 Ru1 Cl1 170.62(13) . . ?
N4 Ru1 N1 86.15(17) . . ?
N4 Ru1 N2 100.48(18) . . ?
N4 Ru1 N3 98.60(17) . . ?
N5 Ru1 Cl1 98.02(13) . . ?
N5 Ru1 N1 96.58(19) . . ?
N5 Ru1 N2 175.93(19) . . ?
N5 Ru1 N3 103.89(18) . . ?
N5 Ru1 N4 77.57(18) . . ?
F2 P1 F1 93.2(9) . . ?
F4 P1 F1 176.5(9) . . ?
F4 P1 F2 89.7(8) . . ?
F5 P1 F3 86.6(9) . . ?
F6 P1 F1 92.7(7) . . ?
F6 P1 F2 94.2(8) . . ?
F6 P1 F4 88.9(7) . . ?
F8 P1 F1 90.8(8) . . ?
F8 P1 F2 89.5(8) . . ?
F8 P1 F4 87.5(7) . . ?
F8 P1 F6 174.8(8) . . ?
F9 P1 F3 85.5(8) . . ?
F9 P1 F5 171.4(11) . . ?
F10 P1 F1 89.9(7) . . ?
F10 P1 F2 175.9(8) . . ?
F10 P1 F4 87.0(8) . . ?
F10 P1 F6 88.3(6) . . ?
F10 P1 F8 87.8(7) . . ?
F11 P1 F3 88.4(9) . . ?
F11 P1 F5 91.9(10) . . ?
F11 P1 F9 91.2(9) . . ?
F12 P1 F3 88.2(8) . . ?
F12 P1 F5 89.7(8) . . ?
F12 P1 F9 86.7(6) . . ?
F12 P1 F11 176.1(9) . . ?
F13 P1 F3 178.0(9) . . ?
F13 P1 F5 94.9(9) . . ?
F13 P1 F9 92.9(9) . . ?
F13 P1 F11 92.9(9) . . ?
F13 P1 F12 90.4(7) . . ?
C1 N1 Ru1 128.9(4) . . ?
C5 N1 Ru1 112.6(4) . . ?
C5 N1 C1 118.5(5) . . ?
C6 N2 Ru1 119.0(4) . . ?
C10 N2 Ru1 119.0(4) . . ?
C10 N2 C6 121.4(5) . . ?
C11 N3 Ru1 113.0(4) . . ?
C15 N3 Ru1 129.8(4) . . ?
C15 N3 C11 117.1(5) . . ?
C16 N4 Ru1 131.5(4) . . ?
C20 N4 Ru1 110.5(4) . . ?
C20 N4 C16 115.9(5) . . ?
C21 N5 Ru1 112.6(4) . . ?
C29 N5 Ru1 130.3(4) . . ?
C29 N5 C21 116.7(5) . . ?
C2 C1 N1 123.4(7) . . ?
C3 C2 C1 118.8(8) . . ?
C4 C3 C2 119.3(7) . . ?
C5 C4 C3 119.8(7) . . ?
C4 C5 N1 120.2(6) . . ?
C6 C5 N1 115.8(5) . . ?
C6 C5 C4 124.0(6) . . ?
C5 C6 N2 112.9(5) . . ?
C7 C6 N2 119.6(6) . . ?
C7 C6 C5 127.5(6) . . ?
C8 C7 C6 119.0(6) . . ?
C9 C8 C7 120.9(7) . . ?
C10 C9 C8 118.8(6) . . ?
C9 C10 N2 120.1(6) . . ?
C11 C10 N2 112.2(5) . . ?
C11 C10 C9 127.7(6) . . ?
C10 C11 N3 115.6(5) . . ?
C12 C11 N3 121.5(5) . . ?
C12 C11 C10 122.9(6) . . ?
C13 C12 C11 119.5(6) . . ?
C14 C13 C12 119.2(6) . . ?
C15 C14 C13 119.4(6) . . ?
C14 C15 N3 123.3(6) . . ?
N4 C16 Cl2 117.9(4) . . ?
C17 C16 Cl2 118.1(5) . . ?
C17 C16 N4 124.0(5) . . ?
C18 C17 C16 118.8(6) . . ?
C19 C18 C17 119.7(6) . . ?
C20 C19 C18 119.2(6) . . ?
C19 C20 N4 121.7(6) . . ?
C21 C20 N4 115.2(5) . . ?
C21 C20 C19 122.9(6) . . ?
C20 C21 N5 114.3(5) . . ?
C22 C21 N5 122.7(6) . . ?
C22 C21 C20 122.9(6) . . ?
C23 C22 C21 120.2(6) . . ?
C24 C23 C22 120.5(6) . . ?
C25 C24 C23 122.9(7) . . ?
C29 C24 C23 117.1(6) . . ?
C29 C24 C25 120.0(7) . . ?
C26 C25 C24 120.7(7) . . ?
C27 C26 C25 119.7(7) . . ?
C28 C27 C26 120.8(6) . . ?
C29 C28 C27 120.4(6) . . ?
C24 C29 N5 122.3(6) . . ?
C28 C29 N5 119.4(6) . . ?
C28 C29 C24 118.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
P1 F1 1 1
P1 F2 1 1
P1 F3 1 1
P1 F4 1 1
P1 F5 1 1
P1 F6 1 1
P1 F8 1 1
P1 F9 1 1
P1 F10 1 1
P1 F11 1 1
P1 F12 1 1
P1 F13 1 1
F2 F1 1 4
F2 F4 1 4
F2 F6 1 4
F2 F8 1 4
F3 F5 1 2
F3 F9 1 2
F3 F11 1 2
F3 F12 1 2
F5 F11 1 3
F5 F12 1 3
F6 F1 1 4
F6 F4 1 4
F6 F10 1 4
F8 F1 1 4
F8 F4 1 4
F9 F11 1 2
F9 F12 1 2
F9 F13 1 2
F10 F1 1 4
F10 F4 1 4
F10 F8 1 4
F13 F5 1 2
F13 F11 1 2
F13 F12 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5432 0.0329 0.0549
2 0.0200 2.1818 0.0327 0.0577
3 0.0200 2.2126 0.0035 0.0035
4 0.0200 2.1745 0.0176 0.0463

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
F1 0.2000
F2 0.2000
F3 0.2000
F4 0.2000
F6 0.2000
F8 0.2000
F9 0.2000
F10 0.2000
F11 0.2000
F12 0.2000
F13 0.2000

####################################################################### 
# 
# 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_test3
_database_code_depnum_ccdc_archive 'CCDC 1546579'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H26 Cl N7 O9 Ru'
_chemical_formula_weight         753.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.599(3)
_cell_length_b                   8.943(3)
_cell_length_c                   20.080(6)
_cell_angle_alpha                77.361(3)
_cell_angle_beta                 79.622(3)
_cell_angle_gamma                89.260(4)
_cell_volume                     1481.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    324
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      15.86

_exptl_crystal_description       block
_exptl_crystal_colour            'lusterous dark black'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.623220
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13823
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         25.26
_reflns_number_total             5319
_reflns_number_gt                3847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1242P)²+1.6240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5319
_refine_ls_number_parameters     470
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2038
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.04383(7) 0.92277(7) 0.25713(3) 0.0305(2) Uani 1 1 d . . .
Cl2 Cl -0.2147(3) 1.1832(3) -0.03293(10) 0.0506(6) Uani 1 1 d . . .
N2 N 0.1394(7) 0.9017(7) 0.3398(3) 0.0346(14) Uani 1 1 d . . .
N3 N 0.1528(7) 0.7157(7) 0.2572(3) 0.0315(13) Uani 1 1 d . . .
N1 N -0.0353(7) 1.1174(7) 0.2893(3) 0.0342(14) Uani 1 1 d . . .
N4 N 0.2230(7) 1.0475(7) 0.1921(3) 0.0316(13) Uani 1 1 d . . .
N5 N -0.0415(7) 0.9700(7) 0.1640(3) 0.0320(14) Uani 1 1 d . . .
O1 O -0.1536(6) 0.8002(6) 0.3269(2) 0.0359(12) Uani 1 1 d D . .
C1 C -0.1205(9) 1.2256(9) 0.2610(4) 0.0431(19) Uani 1 1 d . . .
H1 H -0.1509 1.2182 0.2197 0.052 Uiso 1 1 calc R . .
C11 C 0.2325(9) 0.6728(9) 0.3110(4) 0.0360(17) Uani 1 1 d . . .
C24 C -0.2290(9) 0.9698(9) 0.0857(3) 0.0349(17) Uani 1 1 d . . .
C21 C 0.0396(8) 1.0843(8) 0.1165(3) 0.0294(16) Uani 1 1 d . . .
C6 C 0.1124(9) 1.0106(9) 0.3773(4) 0.0355(17) Uani 1 1 d . . .
C10 C 0.2250(9) 0.7777(9) 0.3579(4) 0.0356(17) Uani 1 1 d . . .
C16 C 0.3656(8) 1.0734(8) 0.2072(4) 0.0333(16) Uani 1 1 d . . .
H16 H 0.3893 1.0186 0.2490 0.040 Uiso 1 1 calc R . .
C20 C 0.1910(9) 1.1275(8) 0.1310(3) 0.0327(16) Uani 1 1 d . . .
C5 C 0.0138(9) 1.1324(9) 0.3493(4) 0.0402(18) Uani 1 1 d . . .
C29 C -0.1722(9) 0.9066(9) 0.1481(4) 0.0385(18) Uani 1 1 d . . .
C15 C 0.1528(9) 0.6250(9) 0.2133(4) 0.0364(17) Uani 1 1 d . . .
H15 H 0.1001 0.6556 0.1762 0.044 Uiso 1 1 calc R . .
C14 C 0.2277(10) 0.4873(9) 0.2204(4) 0.046(2) Uani 1 1 d . . .
H14 H 0.2240 0.4256 0.1889 0.055 Uiso 1 1 calc R . .
C23 C -0.1476(9) 1.0948(9) 0.0419(4) 0.0356(18) Uani 1 1 d . . .
C22 C -0.0121(9) 1.1545(9) 0.0545(4) 0.0366(17) Uani 1 1 d . . .
H22 H 0.0431 1.2376 0.0235 0.044 Uiso 1 1 calc R . .
C27 C -0.3711(10) 0.7089(11) 0.1771(4) 0.048(2) Uani 1 1 d . . .
H27 H -0.4174 0.6198 0.2069 0.057 Uiso 1 1 calc R . .
C7 C 0.1763(11) 0.9936(11) 0.4370(4) 0.052(2) Uani 1 1 d . . .
H7 H 0.1582 1.0662 0.4641 0.063 Uiso 1 1 calc R . .
C25 C -0.3598(10) 0.8967(10) 0.0734(4) 0.045(2) Uani 1 1 d . . .
H25 H -0.3991 0.9373 0.0332 0.053 Uiso 1 1 calc R . .
C19 C 0.2967(9) 1.2346(9) 0.0859(4) 0.0357(17) Uani 1 1 d . . .
H19 H 0.2705 1.2895 0.0446 0.043 Uiso 1 1 calc R . .
C9 C 0.2906(10) 0.7595(11) 0.4171(4) 0.051(2) Uani 1 1 d . . .
H9 H 0.3500 0.6742 0.4305 0.062 Uiso 1 1 calc R . .
C17 C 0.4766(9) 1.1746(9) 0.1650(4) 0.0430(19) Uani 1 1 d . . .
H17 H 0.5740 1.1874 0.1773 0.052 Uiso 1 1 calc R . .
C28 C -0.2476(9) 0.7761(9) 0.1926(4) 0.0398(18) Uani 1 1 d . . .
H28 H -0.2119 0.7349 0.2337 0.048 Uiso 1 1 calc R . .
C18 C 0.4409(10) 1.2592(10) 0.1026(4) 0.046(2) Uani 1 1 d . . .
H18 H 0.5135 1.3310 0.0730 0.055 Uiso 1 1 calc R . .
C4 C -0.0291(11) 1.2546(10) 0.3783(4) 0.052(2) Uani 1 1 d . . .
H4 H 0.0052 1.2641 0.4186 0.062 Uiso 1 1 calc R . .
C26 C -0.4319(10) 0.7710(12) 0.1166(4) 0.053(2) Uani 1 1 d . . .
H26 H -0.5197 0.7260 0.1068 0.064 Uiso 1 1 calc R . .
C8 C 0.2664(10) 0.8695(11) 0.4559(4) 0.052(2) Uani 1 1 d . . .
H8 H 0.3115 0.8595 0.4954 0.063 Uiso 1 1 calc R . .
C13 C 0.3076(10) 0.4420(10) 0.2740(4) 0.050(2) Uani 1 1 d . . .
H13 H 0.3596 0.3495 0.2793 0.059 Uiso 1 1 calc R . .
C12 C 0.3104(9) 0.5349(10) 0.3204(4) 0.044(2) Uani 1 1 d . . .
H12 H 0.3637 0.5055 0.3574 0.053 Uiso 1 1 calc R . .
C2 C -0.1686(12) 1.3508(11) 0.2885(5) 0.060(3) Uani 1 1 d . . .
H2 H -0.2309 1.4246 0.2665 0.073 Uiso 1 1 calc R . .
C3 C -0.1236(12) 1.3634(10) 0.3474(5) 0.064(3) Uani 1 1 d . . .
H3 H -0.1561 1.4457 0.3674 0.077 Uiso 1 1 calc R . .
N6 N 0.5742(8) 0.0519(10) 0.3574(4) 0.053(2) Uani 1 1 d . . .
O3 O 0.6330(7) 0.0155(7) 0.4116(3) 0.0532(15) Uani 1 1 d . . .
O4 O 0.4906(7) 0.1660(8) 0.3493(3) 0.0662(18) Uani 1 1 d . . .
O2 O 0.6017(7) -0.0264(8) 0.3115(3) 0.0612(18) Uani 1 1 d . . .
O6 O 0.8681(9) 0.7180(8) 0.4616(3) 0.0653(18) Uani 1 1 d . . .
N7B N 0.9174(15) 0.6025(15) 0.4776(6) 0.032(3) Uani 0.483(7) 1 d P A 11
O7A O 0.7558(15) 0.4141(15) 0.1286(7) 0.069(4) Uani 0.517(7) 1 d P A 12
O5 O 0.8239(18) 0.5132(12) 0.0310(6) 0.159(5) Uani 1 1 d . . .
O8A O 1.0010(17) 0.4865(15) 0.0991(7) 0.074(4) Uani 0.517(7) 1 d P A 12
N7A N 0.8656(18) 0.4728(15) 0.0838(7) 0.047(4) Uani 0.517(7) 1 d P A 12
O7B O 0.922(2) 0.5399(17) 0.5377(7) 0.076(5) Uani 0.483(7) 1 d P . 11
O8B O 0.985(2) 0.5451(19) 0.4321(7) 0.081(5) Uani 0.483(7) 1 d P . 11
O9B O 0.543(4) 0.659(7) 0.5448(13) 0.118(12) Uani 0.62(8) 1 d P B -1
O9A O 0.588(3) 0.749(6) 0.523(2) 0.060(12) Uani 0.38(8) 1 d P B 1
H1A H -0.162(17) 0.692(4) 0.331(8) 0.15(6) Uiso 1 1 d D . .
H1B H -0.244(6) 0.864(7) 0.325(4) 0.04(2) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.953(6) . ?
Ru1 N4 2.002(6) . ?
Ru1 N1 2.053(6) . ?
Ru1 N3 2.064(6) . ?
Ru1 N5 2.087(5) . ?
Ru1 O1 2.136(5) . ?
Cl2 C23 1.730(7) . ?
N2 C10 1.343(9) . ?
N2 C6 1.351(9) . ?
N3 C15 1.321(9) . ?
N3 C11 1.365(9) . ?
N1 C1 1.298(9) . ?
N1 C5 1.378(9) . ?
N4 C20 1.352(9) . ?
N4 C16 1.349(8) . ?
N5 C21 1.339(9) . ?
N5 C29 1.383(9) . ?
O1 H1A 0.95(2) . ?
O1 H1B 0.96(2) . ?
C1 C2 1.380(12) . ?
C1 H1 0.9300 . ?
C11 C12 1.389(11) . ?
C11 C10 1.461(11) . ?
C24 C23 1.372(11) . ?
C24 C25 1.394(11) . ?
C24 C29 1.424(9) . ?
C21 C22 1.411(9) . ?
C21 C20 1.459(10) . ?
C6 C7 1.384(10) . ?
C6 C5 1.450(11) . ?
C10 C9 1.382(10) . ?
C16 C17 1.358(11) . ?
C16 H16 0.9300 . ?
C20 C19 1.383(10) . ?
C5 C4 1.365(11) . ?
C29 C28 1.391(11) . ?
C15 C14 1.374(11) . ?
C15 H15 0.9300 . ?
C14 C13 1.366(12) . ?
C14 H14 0.9300 . ?
C23 C22 1.374(10) . ?
C22 H22 0.9300 . ?
C27 C28 1.343(10) . ?
C27 C26 1.410(11) . ?
C27 H27 0.9300 . ?
C7 C8 1.369(13) . ?
C7 H7 0.9300 . ?
C25 C26 1.341(12) . ?
C25 H25 0.9300 . ?
C19 C18 1.374(11) . ?
C19 H19 0.9300 . ?
C9 C8 1.374(13) . ?
C9 H9 0.9300 . ?
C17 C18 1.397(11) . ?
C17 H17 0.9300 . ?
C28 H28 0.9300 . ?
C18 H18 0.9300 . ?
C4 C3 1.375(14) . ?
C4 H4 0.9300 . ?
C26 H26 0.9300 . ?
C8 H8 0.9300 . ?
C13 C12 1.379(12) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C2 C3 1.338(14) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
N6 O4 1.239(9) . ?
N6 O3 1.260(8) . ?
N6 O2 1.263(10) . ?
O6 N7B 1.115(13) . ?
N7B O8B 1.199(18) . ?
N7B O7B 1.222(17) . ?
O7A N7A 1.215(17) . ?
O5 N7A 1.160(16) . ?
O8A N7A 1.270(19) . ?
O7B O8B 1.242(19) 2_766 ?
O8B O7B 1.242(19) 2_766 ?
O9B O9A 0.89(3) . ?

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
N2 Ru1 N4 95.5(2) . . ?
N2 Ru1 N1 79.9(2) . . ?
N4 Ru1 N1 89.0(2) . . ?
N2 Ru1 N3 79.9(2) . . ?
N4 Ru1 N3 94.7(2) . . ?
N1 Ru1 N3 159.7(2) . . ?
N2 Ru1 N5 173.0(2) . . ?
N4 Ru1 N5 78.2(2) . . ?
N1 Ru1 N5 96.8(2) . . ?
N3 Ru1 N5 103.5(2) . . ?
N2 Ru1 O1 84.9(2) . . ?
N4 Ru1 O1 177.1(2) . . ?
N1 Ru1 O1 88.3(2) . . ?
N3 Ru1 O1 88.2(2) . . ?
N5 Ru1 O1 101.3(2) . . ?
C10 N2 C6 122.8(6) . . ?
C10 N2 Ru1 118.8(5) . . ?
C6 N2 Ru1 118.4(5) . . ?
C15 N3 C11 119.0(6) . . ?
C15 N3 Ru1 128.5(5) . . ?
C11 N3 Ru1 112.5(5) . . ?
C1 N1 C5 117.4(7) . . ?
C1 N1 Ru1 129.5(5) . . ?
C5 N1 Ru1 113.1(5) . . ?
C20 N4 C16 117.3(6) . . ?
C20 N4 Ru1 116.5(5) . . ?
C16 N4 Ru1 125.8(5) . . ?
C21 N5 C29 118.3(6) . . ?
C21 N5 Ru1 112.8(4) . . ?
C29 N5 Ru1 128.7(5) . . ?
Ru1 O1 H1A 118(9) . . ?
Ru1 O1 H1B 108(5) . . ?
H1A O1 H1B 122(10) . . ?
N1 C1 C2 124.1(8) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
N3 C11 C12 120.7(7) . . ?
N3 C11 C10 115.8(6) . . ?
C12 C11 C10 123.5(7) . . ?
C23 C24 C25 125.5(6) . . ?
C23 C24 C29 117.3(7) . . ?
C25 C24 C29 117.2(7) . . ?
N5 C21 C22 123.1(7) . . ?
N5 C21 C20 115.5(6) . . ?
C22 C21 C20 121.3(6) . . ?
N2 C6 C7 118.4(8) . . ?
N2 C6 C5 113.7(6) . . ?
C7 C6 C5 127.9(7) . . ?
N2 C10 C9 119.4(7) . . ?
N2 C10 C11 113.0(6) . . ?
C9 C10 C11 127.5(8) . . ?
N4 C16 C17 123.9(7) . . ?
N4 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
N4 C20 C19 122.2(7) . . ?
N4 C20 C21 113.6(6) . . ?
C19 C20 C21 124.1(6) . . ?
C4 C5 N1 120.9(8) . . ?
C4 C5 C6 124.1(7) . . ?
N1 C5 C6 114.9(7) . . ?
N5 C29 C28 119.7(6) . . ?
N5 C29 C24 121.2(7) . . ?
C28 C29 C24 119.1(7) . . ?
N3 C15 C14 122.6(7) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C13 C14 C15 119.3(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C22 C23 C24 122.7(6) . . ?
C22 C23 Cl2 117.4(6) . . ?
C24 C23 Cl2 119.9(5) . . ?
C23 C22 C21 117.1(7) . . ?
C23 C22 H22 121.5 . . ?
C21 C22 H22 121.5 . . ?
C28 C27 C26 121.2(8) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C8 C7 C6 119.8(8) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C26 C25 C24 123.4(7) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C18 C19 C20 119.3(7) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C8 C9 C10 118.9(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C16 C17 C18 118.4(7) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C27 C28 C29 120.9(7) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C19 C18 C17 118.9(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C5 C4 C3 119.3(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C25 C26 C27 118.2(8) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C7 C8 C9 120.5(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C14 C13 C12 119.3(8) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C12 C11 119.1(7) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C3 C2 C1 118.3(9) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.9(9) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
O4 N6 O3 119.3(8) . . ?
O4 N6 O2 120.4(7) . . ?
O3 N6 O2 120.3(7) . . ?
O6 N7B O8B 116.9(14) . . ?
O6 N7B O7B 124.0(13) . . ?
O8B N7B O7B 118.6(14) . . ?
O5 N7A O7A 110.4(16) . . ?
O5 N7A O8A 129.6(15) . . ?
O7A N7A O8A 120.0(14) . . ?
N7B O7B O8B 135.8(17) . 2_766 ?
N7B O8B O7B 101.7(15) . 2_766 ?

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
N4 Ru1 N2 C10 -93.2(5) . . . . ?
N1 Ru1 N2 C10 178.8(6) . . . . ?
N3 Ru1 N2 C10 0.6(5) . . . . ?
O1 Ru1 N2 C10 89.7(5) . . . . ?
N4 Ru1 N2 C6 88.7(5) . . . . ?
N1 Ru1 N2 C6 0.8(5) . . . . ?
N3 Ru1 N2 C6 -177.5(6) . . . . ?
O1 Ru1 N2 C6 -88.4(5) . . . . ?
N2 Ru1 N3 C15 179.0(7) . . . . ?
N4 Ru1 N3 C15 -86.2(6) . . . . ?
N1 Ru1 N3 C15 174.0(6) . . . . ?
N5 Ru1 N3 C15 -7.3(7) . . . . ?
O1 Ru1 N3 C15 93.9(6) . . . . ?
N2 Ru1 N3 C11 -0.6(5) . . . . ?
N4 Ru1 N3 C11 94.1(5) . . . . ?
N1 Ru1 N3 C11 -5.6(10) . . . . ?
N5 Ru1 N3 C11 173.1(5) . . . . ?
O1 Ru1 N3 C11 -85.8(5) . . . . ?
N2 Ru1 N1 C1 178.0(7) . . . . ?
N4 Ru1 N1 C1 82.3(7) . . . . ?
N3 Ru1 N1 C1 -177.0(7) . . . . ?
N5 Ru1 N1 C1 4.3(7) . . . . ?
O1 Ru1 N1 C1 -96.8(7) . . . . ?
N2 Ru1 N1 C5 -0.8(5) . . . . ?
N4 Ru1 N1 C5 -96.6(5) . . . . ?
N3 Ru1 N1 C5 4.2(10) . . . . ?
N5 Ru1 N1 C5 -174.6(5) . . . . ?
O1 Ru1 N1 C5 84.3(5) . . . . ?
N2 Ru1 N4 C20 -161.5(5) . . . . ?
N1 Ru1 N4 C20 -81.8(5) . . . . ?
N3 Ru1 N4 C20 118.2(5) . . . . ?
N5 Ru1 N4 C20 15.4(5) . . . . ?
N2 Ru1 N4 C16 9.9(6) . . . . ?
N1 Ru1 N4 C16 89.6(6) . . . . ?
N3 Ru1 N4 C16 -70.4(6) . . . . ?
N5 Ru1 N4 C16 -173.2(6) . . . . ?
N4 Ru1 N5 C21 -16.1(5) . . . . ?
N1 Ru1 N5 C21 71.4(5) . . . . ?
N3 Ru1 N5 C21 -108.1(5) . . . . ?
O1 Ru1 N5 C21 161.0(5) . . . . ?
N4 Ru1 N5 C29 168.4(6) . . . . ?
N1 Ru1 N5 C29 -104.1(6) . . . . ?
N3 Ru1 N5 C29 76.4(6) . . . . ?
O1 Ru1 N5 C29 -14.5(6) . . . . ?
C5 N1 C1 C2 -2.2(12) . . . . ?
Ru1 N1 C1 C2 178.9(6) . . . . ?
C15 N3 C11 C12 -1.1(11) . . . . ?
Ru1 N3 C11 C12 178.6(6) . . . . ?
C15 N3 C11 C10 -179.1(6) . . . . ?
Ru1 N3 C11 C10 0.6(8) . . . . ?
C29 N5 C21 C22 7.4(10) . . . . ?
Ru1 N5 C21 C22 -168.6(5) . . . . ?
C29 N5 C21 C20 -169.4(6) . . . . ?
Ru1 N5 C21 C20 14.5(7) . . . . ?
C10 N2 C6 C7 0.2(11) . . . . ?
Ru1 N2 C6 C7 178.2(6) . . . . ?
C10 N2 C6 C5 -178.5(6) . . . . ?
Ru1 N2 C6 C5 -0.6(8) . . . . ?
C6 N2 C10 C9 -0.6(11) . . . . ?
Ru1 N2 C10 C9 -178.6(6) . . . . ?
C6 N2 C10 C11 177.5(6) . . . . ?
Ru1 N2 C10 C11 -0.4(8) . . . . ?
N3 C11 C10 N2 -0.2(10) . . . . ?
C12 C11 C10 N2 -178.1(7) . . . . ?
N3 C11 C10 C9 177.8(8) . . . . ?
C12 C11 C10 C9 -0.1(13) . . . . ?
C20 N4 C16 C17 0.4(10) . . . . ?
Ru1 N4 C16 C17 -171.0(6) . . . . ?
C16 N4 C20 C19 -1.6(10) . . . . ?
Ru1 N4 C20 C19 170.6(5) . . . . ?
C16 N4 C20 C21 175.6(6) . . . . ?
Ru1 N4 C20 C21 -12.2(8) . . . . ?
N5 C21 C20 N4 -2.2(9) . . . . ?
C22 C21 C20 N4 -179.1(6) . . . . ?
N5 C21 C20 C19 175.0(7) . . . . ?
C22 C21 C20 C19 -1.9(11) . . . . ?
C1 N1 C5 C4 1.5(11) . . . . ?
Ru1 N1 C5 C4 -179.5(6) . . . . ?
C1 N1 C5 C6 -178.2(7) . . . . ?
Ru1 N1 C5 C6 0.8(8) . . . . ?
N2 C6 C5 C4 -179.9(7) . . . . ?
C7 C6 C5 C4 1.5(13) . . . . ?
N2 C6 C5 N1 -0.2(10) . . . . ?
C7 C6 C5 N1 -178.8(7) . . . . ?
C21 N5 C29 C28 172.3(7) . . . . ?
Ru1 N5 C29 C28 -12.4(10) . . . . ?
C21 N5 C29 C24 -5.9(10) . . . . ?
Ru1 N5 C29 C24 169.4(5) . . . . ?
C23 C24 C29 N5 0.8(11) . . . . ?
C25 C24 C29 N5 178.9(7) . . . . ?
C23 C24 C29 C28 -177.5(7) . . . . ?
C25 C24 C29 C28 0.7(11) . . . . ?
C11 N3 C15 C14 1.2(11) . . . . ?
Ru1 N3 C15 C14 -178.4(6) . . . . ?
N3 C15 C14 C13 -1.0(12) . . . . ?
C25 C24 C23 C22 -174.8(7) . . . . ?
C29 C24 C23 C22 3.1(11) . . . . ?
C25 C24 C23 Cl2 5.0(11) . . . . ?
C29 C24 C23 Cl2 -177.1(5) . . . . ?
C24 C23 C22 C21 -1.8(11) . . . . ?
Cl2 C23 C22 C21 178.4(5) . . . . ?
N5 C21 C22 C23 -3.7(10) . . . . ?
C20 C21 C22 C23 173.0(6) . . . . ?
N2 C6 C7 C8 0.9(12) . . . . ?
C5 C6 C7 C8 179.5(8) . . . . ?
C23 C24 C25 C26 177.3(8) . . . . ?
C29 C24 C25 C26 -0.7(12) . . . . ?
N4 C20 C19 C18 1.4(11) . . . . ?
C21 C20 C19 C18 -175.6(7) . . . . ?
N2 C10 C9 C8 -0.1(12) . . . . ?
C11 C10 C9 C8 -178.0(8) . . . . ?
N4 C16 C17 C18 1.0(12) . . . . ?
C26 C27 C28 C29 -2.2(13) . . . . ?
N5 C29 C28 C27 -177.5(7) . . . . ?
C24 C29 C28 C27 0.7(12) . . . . ?
C20 C19 C18 C17 0.1(11) . . . . ?
C16 C17 C18 C19 -1.2(12) . . . . ?
N1 C5 C4 C3 0.5(12) . . . . ?
C6 C5 C4 C3 -179.8(8) . . . . ?
C24 C25 C26 C27 -0.7(13) . . . . ?
C28 C27 C26 C25 2.1(13) . . . . ?
C6 C7 C8 C9 -1.6(13) . . . . ?
C10 C9 C8 C7 1.2(13) . . . . ?
C15 C14 C13 C12 0.5(12) . . . . ?
C14 C13 C12 C11 -0.4(12) . . . . ?
N3 C11 C12 C13 0.7(12) . . . . ?
C10 C11 C12 C13 178.5(7) . . . . ?
N1 C1 C2 C3 0.9(14) . . . . ?
C1 C2 C3 C4 1.2(14) . . . . ?
C5 C4 C3 C2 -1.8(14) . . . . ?
O6 N7B O7B O8B -144(2) . . . 2_766 ?
O8B N7B O7B O8B 27(3) . . . 2_766 ?
O6 N7B O8B O7B 153.2(14) . . . 2_766 ?
O7B N7B O8B O7B -19(2) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.26
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.150
####################################################################### 
# 
# 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_test_1
_database_code_depnum_ccdc_archive 'CCDC 1546578'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 Cl F6 N5 O8 Ru S2'
_chemical_formula_weight         909.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   16.770(6)
_cell_length_b                   17.343(7)
_cell_length_c                   11.916(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.073(6)
_cell_angle_gamma                90.00
_cell_volume                     3401(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    315
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      20.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18792
_diffrn_reflns_av_R_equivalents  0.2077
_diffrn_reflns_av_sigmaI/netI    0.3459
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         27.46
_reflns_number_total             7623
_reflns_number_gt                2741
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0531P)²+3.7001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7623
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2570
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.27534(5) 0.43107(5) 0.22749(8) 0.0223(2) Uani 1 1 d . . .
S2 S 0.58806(17) 0.50069(16) 0.3332(2) 0.0304(7) Uani 1 1 d . . .
S1 S 0.08061(18) 0.80015(17) 0.1699(3) 0.0365(8) Uani 1 1 d . . .
Cl1 Cl -0.01912(16) 0.45776(15) -0.2145(2) 0.0387(8) Uani 1 1 d . . .
O5 O 0.5468(5) 0.5402(4) 0.2324(7) 0.058(2) Uani 1 1 d . . .
O1 O 0.3807(4) 0.4167(4) 0.3616(6) 0.0330(18) Uani 1 1 d . . .
H1A H 0.3788 0.4487 0.4149 0.049 Uiso 1 1 d R . .
H1B H 0.4232 0.4247 0.3342 0.049 Uiso 1 1 d R . .
N2 N 0.2517(4) 0.3247(4) 0.2625(7) 0.021(2) Uani 1 1 d . . .
O7 O 0.5395(4) 0.4433(4) 0.3768(6) 0.0349(19) Uani 1 1 d . . .
C5 C 0.3289(5) 0.2933(6) 0.1221(8) 0.023(2) Uani 1 1 d . . .
O3 O 0.0972(5) 0.8056(5) 0.0549(6) 0.059(2) Uani 1 1 d . . .
C2 C 0.4153(6) 0.3549(7) -0.0279(9) 0.035(3) Uani 1 1 d . . .
H2 H 0.4437 0.3765 -0.0799 0.042 Uiso 1 1 calc R . .
C1 C 0.3824(6) 0.4012(6) 0.0438(9) 0.031(3) Uani 1 1 d . . .
H1 H 0.3907 0.4542 0.0418 0.037 Uiso 1 1 calc R . .
C19 C 0.1178(6) 0.5047(6) -0.0769(9) 0.028(3) Uani 1 1 d . . .
H19 H 0.1196 0.5442 -0.1292 0.034 Uiso 1 1 calc R . .
O6 O 0.6364(4) 0.5499(4) 0.4194(6) 0.040(2) Uani 1 1 d . . .
C29 C 0.3415(6) 0.6023(5) 0.2060(9) 0.026(3) Uani 1 1 d . . .
C7 C 0.2614(5) 0.1905(6) 0.2268(9) 0.027(3) Uani 1 1 d . . .
H7 H 0.2803 0.1502 0.1877 0.032 Uiso 1 1 calc R . .
N4 N 0.1775(5) 0.4394(4) 0.0980(7) 0.0239(19) Uani 1 1 d . . .
N5 N 0.2904(5) 0.5442(4) 0.1616(7) 0.024(2) Uani 1 1 d . . .
C4 C 0.3619(6) 0.2453(6) 0.0512(9) 0.033(3) Uani 1 1 d . . .
H4 H 0.3541 0.1923 0.0536 0.039 Uiso 1 1 calc R . .
N1 N 0.3374(5) 0.3721(4) 0.1187(7) 0.022(2) Uani 1 1 d . . .
O4 O 0.0071(4) 0.7601(4) 0.1749(6) 0.041(2) Uani 1 1 d . . .
C6 C 0.2804(6) 0.2667(5) 0.2062(8) 0.021(2) Uani 1 1 d . . .
C9 C 0.1843(6) 0.2352(6) 0.3624(9) 0.027(3) Uani 1 1 d . . .
H9 H 0.1508 0.2248 0.4143 0.032 Uiso 1 1 calc R . .
C10 C 0.2042(6) 0.3113(6) 0.3416(9) 0.028(3) Uani 1 1 d . . .
C20 C 0.1792(6) 0.4977(6) 0.0234(9) 0.029(3) Uani 1 1 d . . .
C11 C 0.1808(6) 0.3824(6) 0.3925(9) 0.028(3) Uani 1 1 d . . .
C18 C 0.0546(6) 0.4504(5) -0.0944(9) 0.025(3) Uani 1 1 d . . .
C22 C 0.2537(6) 0.6170(6) -0.0145(9) 0.028(3) Uani 1 1 d . . .
H22 H 0.2205 0.6218 -0.0863 0.033 Uiso 1 1 calc R . .
C8 C 0.2134(6) 0.1766(6) 0.3075(10) 0.038(3) Uani 1 1 d . . .
H8 H 0.2012 0.1261 0.3240 0.045 Uiso 1 1 calc R . .
C24 C 0.3548(6) 0.6659(6) 0.1347(9) 0.024(3) Uani 1 1 d . . .
C27 C 0.4282(6) 0.6613(6) 0.3626(9) 0.033(3) Uani 1 1 d . . .
H27 H 0.4529 0.6611 0.4395 0.040 Uiso 1 1 calc R . .
C21 C 0.2449(6) 0.5534(5) 0.0555(9) 0.025(2) Uani 1 1 d . . .
C17 C 0.0513(6) 0.3932(6) -0.0145(10) 0.033(3) Uani 1 1 d . . .
H17 H 0.0088 0.3579 -0.0245 0.040 Uiso 1 1 calc R . .
C25 C 0.4073(6) 0.7272(6) 0.1862(9) 0.032(3) Uani 1 1 d . . .
H25 H 0.4164 0.7696 0.1426 0.038 Uiso 1 1 calc R . .
C26 C 0.4426(6) 0.7234(6) 0.2951(10) 0.034(3) Uani 1 1 d . . .
H26 H 0.4775 0.7627 0.3270 0.040 Uiso 1 1 calc R . .
C28 C 0.3799(6) 0.6013(6) 0.3213(9) 0.024(2) Uani 1 1 d . . .
H28 H 0.3723 0.5603 0.3684 0.029 Uiso 1 1 calc R . .
C3 C 0.4062(6) 0.2761(7) -0.0229(10) 0.037(3) Uani 1 1 d . . .
H3 H 0.4300 0.2440 -0.0697 0.045 Uiso 1 1 calc R . .
N3 N 0.2080(4) 0.4509(5) 0.3530(7) 0.029(2) Uani 1 1 d . . .
C15 C 0.1883(6) 0.5187(6) 0.3955(9) 0.033(3) Uani 1 1 d . . .
H15 H 0.2065 0.5638 0.3666 0.039 Uiso 1 1 calc R . .
C14 C 0.1426(6) 0.5246(7) 0.4799(9) 0.040(3) Uani 1 1 d . . .
H14 H 0.1303 0.5723 0.5081 0.048 Uiso 1 1 calc R . .
C12 C 0.1349(6) 0.3853(7) 0.4802(9) 0.041(3) Uani 1 1 d . . .
H12 H 0.1177 0.3402 0.5103 0.049 Uiso 1 1 calc R . .
C13 C 0.1159(6) 0.4569(7) 0.5207(10) 0.043(3) Uani 1 1 d . . .
H13 H 0.0843 0.4592 0.5768 0.052 Uiso 1 1 calc R . .
C31 C 0.6662(7) 0.4436(7) 0.2851(11) 0.040(3) Uani 1 1 d . . .
F5 F 0.7055(4) 0.3989(4) 0.3686(7) 0.066(2) Uani 1 1 d . . .
F6 F 0.6310(4) 0.3974(4) 0.1983(6) 0.060(2) Uani 1 1 d . . .
F4 F 0.7177(4) 0.4883(4) 0.2456(6) 0.069(2) Uani 1 1 d . . .
O2 O 0.0964(5) 0.8679(4) 0.2348(7) 0.064(3) Uani 1 1 d . . .
C30 C 0.1591(6) 0.7362(6) 0.2347(10) 0.032(3) Uani 1 1 d . . .
F1 F 0.2326(4) 0.7657(4) 0.2458(5) 0.0463(18) Uani 1 1 d . . .
F3 F 0.1585(4) 0.6695(4) 0.1801(6) 0.059(2) Uani 1 1 d . . .
F2 F 0.1502(4) 0.7176(4) 0.3443(6) 0.065(2) Uani 1 1 d . . .
C16 C 0.1135(6) 0.3901(5) 0.0808(9) 0.025(3) Uani 1 1 d . . .
H16 H 0.1112 0.3524 0.1356 0.030 Uiso 1 1 calc R . .
C23 C 0.3095(6) 0.6700(6) 0.0227(9) 0.035(3) Uani 1 1 d . . .
H23 H 0.3187 0.7099 -0.0255 0.042 Uiso 1 1 calc R . .
O8 O 0.9580(4) 0.7238(5) 0.3803(7) 0.051(2) Uani 1 1 d G . .
H8A H 0.9994 0.7145 0.4320 0.076 Uiso 1 1 d G . .
H8B H 0.9732 0.7439 0.3228 0.076 Uiso 1 1 d G . .


_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 N2 1.949(8) . ?
Ru1 N4 2.030(8) . ?
Ru1 N3 2.068(8) . ?
Ru1 N1 2.081(8) . ?
Ru1 N5 2.146(8) . ?
Ru1 O1 2.157(6) . ?
S2 O5 1.440(8) . ?
S2 O7 1.444(6) . ?
S2 O6 1.457(7) . ?
S2 C31 1.822(10) . ?
S1 O2 1.404(7) . ?
S1 O4 1.426(7) . ?
S1 O3 1.453(8) . ?
S1 C30 1.780(11) . ?
Cl1 C18 1.707(10) . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8502 . ?
N2 C6 1.347(11) . ?
N2 C10 1.366(11) . ?
C5 N1 1.374(12) . ?
C5 C4 1.375(13) . ?
C5 C6 1.482(13) . ?
C2 C1 1.363(13) . ?
C2 C3 1.379(14) . ?
C2 H2 0.9300 . ?
C1 N1 1.370(11) . ?
C1 H1 0.9300 . ?
C19 C18 1.405(12) . ?
C19 C20 1.424(13) . ?
C19 H19 0.9300 . ?
C29 N5 1.363(11) . ?
C29 C28 1.401(14) . ?
C29 C24 1.436(13) . ?
C7 C8 1.388(14) . ?
C7 C6 1.391(12) . ?
C7 H7 0.9300 . ?
N4 C20 1.351(12) . ?
N4 C16 1.357(11) . ?
N5 C21 1.355(12) . ?
C4 C3 1.366(14) . ?
C4 H4 0.9300 . ?
C9 C8 1.349(13) . ?
C9 C10 1.396(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.460(14) . ?
C20 C21 1.460(13) . ?
C11 N3 1.388(12) . ?
C11 C12 1.413(13) . ?
C18 C17 1.383(13) . ?
C22 C23 1.326(13) . ?
C22 C21 1.407(13) . ?
C22 H22 0.9300 . ?
C8 H8 0.9300 . ?
C24 C23 1.406(14) . ?
C24 C25 1.440(13) . ?
C27 C28 1.352(12) . ?
C27 C26 1.393(13) . ?
C27 H27 0.9300 . ?
C17 C16 1.388(14) . ?
C17 H17 0.9300 . ?
C25 C26 1.320(14) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C3 H3 0.9300 . ?
N3 C15 1.346(12) . ?
C15 C14 1.381(13) . ?
C15 H15 0.9300 . ?
C14 C13 1.378(14) . ?
C14 H14 0.9300 . ?
C12 C13 1.392(15) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C31 F4 1.313(11) . ?
C31 F5 1.331(13) . ?
C31 F6 1.351(12) . ?
C30 F1 1.318(11) . ?
C30 F3 1.327(11) . ?
C30 F2 1.381(12) . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8500 . ?

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
N2 Ru1 N4 93.6(3) . . ?
N2 Ru1 N3 80.9(3) . . ?
N4 Ru1 N3 93.7(3) . . ?
N2 Ru1 N1 79.3(3) . . ?
N4 Ru1 N1 89.4(3) . . ?
N3 Ru1 N1 160.1(3) . . ?
N2 Ru1 N5 170.7(3) . . ?
N4 Ru1 N5 78.0(3) . . ?
N3 Ru1 N5 103.4(3) . . ?
N1 Ru1 N5 96.5(3) . . ?
N2 Ru1 O1 84.4(3) . . ?
N4 Ru1 O1 177.1(3) . . ?
N3 Ru1 O1 88.1(3) . . ?
N1 Ru1 O1 88.2(3) . . ?
N5 Ru1 O1 103.9(3) . . ?
O5 S2 O7 114.5(5) . . ?
O5 S2 O6 115.0(5) . . ?
O7 S2 O6 115.2(4) . . ?
O5 S2 C31 104.8(6) . . ?
O7 S2 C31 103.2(5) . . ?
O6 S2 C31 101.7(5) . . ?
O2 S1 O4 117.2(5) . . ?
O2 S1 O3 114.5(5) . . ?
O4 S1 O3 113.3(5) . . ?
O2 S1 C30 103.7(5) . . ?
O4 S1 C30 104.6(5) . . ?
O3 S1 C30 101.0(5) . . ?
Ru1 O1 H1A 109.7 . . ?
Ru1 O1 H1B 109.0 . . ?
H1A O1 H1B 109.5 . . ?
C6 N2 C10 121.9(8) . . ?
C6 N2 Ru1 119.6(6) . . ?
C10 N2 Ru1 118.5(6) . . ?
N1 C5 C4 121.8(9) . . ?
N1 C5 C6 113.8(8) . . ?
C4 C5 C6 124.4(9) . . ?
C1 C2 C3 119.7(11) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C1 N1 122.0(10) . . ?
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
C18 C19 C20 118.1(10) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
N5 C29 C28 120.5(9) . . ?
N5 C29 C24 119.8(10) . . ?
C28 C29 C24 119.7(9) . . ?
C8 C7 C6 118.0(10) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C20 N4 C16 119.2(9) . . ?
C20 N4 Ru1 116.0(7) . . ?
C16 N4 Ru1 124.8(7) . . ?
C21 N5 C29 118.3(8) . . ?
C21 N5 Ru1 111.4(6) . . ?
C29 N5 Ru1 130.1(7) . . ?
C3 C4 C5 119.5(10) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C1 N1 C5 117.3(8) . . ?
C1 N1 Ru1 128.9(7) . . ?
C5 N1 Ru1 113.7(6) . . ?
N2 C6 C7 120.3(9) . . ?
N2 C6 C5 113.5(8) . . ?
C7 C6 C5 126.1(9) . . ?
C8 C9 C10 120.3(9) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 118.3(9) . . ?
N2 C10 C11 112.5(9) . . ?
C9 C10 C11 129.2(9) . . ?
N4 C20 C19 120.9(10) . . ?
N4 C20 C21 115.6(9) . . ?
C19 C20 C21 123.4(10) . . ?
N3 C11 C12 118.8(10) . . ?
N3 C11 C10 116.8(9) . . ?
C12 C11 C10 124.4(10) . . ?
C17 C18 C19 120.5(10) . . ?
C17 C18 Cl1 120.8(8) . . ?
C19 C18 Cl1 118.6(8) . . ?
C23 C22 C21 119.5(10) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C9 C8 C7 121.1(10) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C23 C24 C29 118.9(9) . . ?
C23 C24 C25 122.9(10) . . ?
C29 C24 C25 117.8(10) . . ?
C28 C27 C26 122.9(10) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N5 C21 C22 122.7(9) . . ?
N5 C21 C20 115.4(9) . . ?
C22 C21 C20 121.5(10) . . ?
C18 C17 C16 117.9(10) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C26 C25 C24 120.3(10) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.8(11) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C27 C28 C29 118.6(10) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C4 C3 C2 119.5(10) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C15 N3 C11 120.0(9) . . ?
C15 N3 Ru1 128.7(7) . . ?
C11 N3 Ru1 111.3(7) . . ?
N3 C15 C14 123.4(10) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C13 C14 C15 117.2(11) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C13 C12 C11 118.9(10) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C12 121.7(10) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
F4 C31 F5 110.4(10) . . ?
F4 C31 F6 107.3(10) . . ?
F5 C31 F6 107.9(9) . . ?
F4 C31 S2 110.7(8) . . ?
F5 C31 S2 111.3(8) . . ?
F6 C31 S2 109.1(7) . . ?
F1 C30 F3 107.8(8) . . ?
F1 C30 F2 105.4(9) . . ?
F3 C30 F2 105.6(9) . . ?
F1 C30 S1 113.7(8) . . ?
F3 C30 S1 113.3(8) . . ?
F2 C30 S1 110.5(7) . . ?
N4 C16 C17 123.2(10) . . ?
N4 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C22 C23 C24 120.0(10) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
H8A O8 H8B 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
N4 Ru1 N2 C6 87.2(7) . . . . ?
N3 Ru1 N2 C6 -179.7(7) . . . . ?
N1 Ru1 N2 C6 -1.5(7) . . . . ?
O1 Ru1 N2 C6 -90.7(7) . . . . ?
N4 Ru1 N2 C10 -90.9(7) . . . . ?
N3 Ru1 N2 C10 2.2(7) . . . . ?
N1 Ru1 N2 C10 -179.6(7) . . . . ?
O1 Ru1 N2 C10 91.2(7) . . . . ?
C3 C2 C1 N1 -2.5(16) . . . . ?
N2 Ru1 N4 C20 -162.0(7) . . . . ?
N3 Ru1 N4 C20 116.9(7) . . . . ?
N1 Ru1 N4 C20 -82.8(7) . . . . ?
N5 Ru1 N4 C20 14.0(6) . . . . ?
N2 Ru1 N4 C16 16.2(7) . . . . ?
N3 Ru1 N4 C16 -64.8(7) . . . . ?
N1 Ru1 N4 C16 95.5(7) . . . . ?
N5 Ru1 N4 C16 -167.7(8) . . . . ?
C28 C29 N5 C21 169.6(9) . . . . ?
C24 C29 N5 C21 -9.1(12) . . . . ?
C28 C29 N5 Ru1 -16.2(13) . . . . ?
C24 C29 N5 Ru1 165.1(6) . . . . ?
N4 Ru1 N5 C21 -17.2(6) . . . . ?
N3 Ru1 N5 C21 -108.2(6) . . . . ?
N1 Ru1 N5 C21 70.8(6) . . . . ?
O1 Ru1 N5 C21 160.5(6) . . . . ?
N4 Ru1 N5 C29 168.3(8) . . . . ?
N3 Ru1 N5 C29 77.3(8) . . . . ?
N1 Ru1 N5 C29 -103.7(8) . . . . ?
O1 Ru1 N5 C29 -14.0(8) . . . . ?
N1 C5 C4 C3 1.7(15) . . . . ?
C6 C5 C4 C3 -179.6(9) . . . . ?
C2 C1 N1 C5 2.3(14) . . . . ?
C2 C1 N1 Ru1 -175.5(7) . . . . ?
C4 C5 N1 C1 -1.9(14) . . . . ?
C6 C5 N1 C1 179.3(8) . . . . ?
C4 C5 N1 Ru1 176.2(7) . . . . ?
C6 C5 N1 Ru1 -2.6(10) . . . . ?
N2 Ru1 N1 C1 -179.9(9) . . . . ?
N4 Ru1 N1 C1 86.4(8) . . . . ?
N3 Ru1 N1 C1 -174.5(8) . . . . ?
N5 Ru1 N1 C1 8.5(9) . . . . ?
O1 Ru1 N1 C1 -95.2(8) . . . . ?
N2 Ru1 N1 C5 2.2(6) . . . . ?
N4 Ru1 N1 C5 -91.5(7) . . . . ?
N3 Ru1 N1 C5 7.6(13) . . . . ?
N5 Ru1 N1 C5 -169.3(7) . . . . ?
O1 Ru1 N1 C5 86.9(7) . . . . ?
C10 N2 C6 C7 0.6(14) . . . . ?
Ru1 N2 C6 C7 -177.4(7) . . . . ?
C10 N2 C6 C5 178.6(8) . . . . ?
Ru1 N2 C6 C5 0.6(11) . . . . ?
C8 C7 C6 N2 -0.9(14) . . . . ?
C8 C7 C6 C5 -178.6(9) . . . . ?
N1 C5 C6 N2 1.4(12) . . . . ?
C4 C5 C6 N2 -177.4(9) . . . . ?
N1 C5 C6 C7 179.2(9) . . . . ?
C4 C5 C6 C7 0.5(16) . . . . ?
C6 N2 C10 C9 -1.1(14) . . . . ?
Ru1 N2 C10 C9 177.0(7) . . . . ?
C6 N2 C10 C11 179.5(9) . . . . ?
Ru1 N2 C10 C11 -2.5(11) . . . . ?
C8 C9 C10 N2 1.8(15) . . . . ?
C8 C9 C10 C11 -178.8(10) . . . . ?
C16 N4 C20 C19 -4.5(13) . . . . ?
Ru1 N4 C20 C19 173.8(7) . . . . ?
C16 N4 C20 C21 172.8(8) . . . . ?
Ru1 N4 C20 C21 -8.8(10) . . . . ?
C18 C19 C20 N4 1.6(14) . . . . ?
C18 C19 C20 C21 -175.6(8) . . . . ?
N2 C10 C11 N3 1.1(13) . . . . ?
C9 C10 C11 N3 -178.3(10) . . . . ?
N2 C10 C11 C12 -177.1(9) . . . . ?
C9 C10 C11 C12 3.5(17) . . . . ?
C20 C19 C18 C17 1.7(14) . . . . ?
C20 C19 C18 Cl1 -179.7(7) . . . . ?
C10 C9 C8 C7 -2.2(16) . . . . ?
C6 C7 C8 C9 1.6(15) . . . . ?
N5 C29 C24 C23 5.2(13) . . . . ?
C28 C29 C24 C23 -173.5(9) . . . . ?
N5 C29 C24 C25 178.1(8) . . . . ?
C28 C29 C24 C25 -0.6(13) . . . . ?
C29 N5 C21 C22 6.1(13) . . . . ?
Ru1 N5 C21 C22 -169.1(7) . . . . ?
C29 N5 C21 C20 -166.9(8) . . . . ?
Ru1 N5 C21 C20 17.9(10) . . . . ?
C23 C22 C21 N5 1.2(15) . . . . ?
C23 C22 C21 C20 173.8(9) . . . . ?
N4 C20 C21 N5 -6.9(12) . . . . ?
C19 C20 C21 N5 170.4(8) . . . . ?
N4 C20 C21 C22 180.0(8) . . . . ?
C19 C20 C21 C22 -2.7(14) . . . . ?
C19 C18 C17 C16 -1.9(14) . . . . ?
Cl1 C18 C17 C16 179.5(7) . . . . ?
C23 C24 C25 C26 173.7(10) . . . . ?
C29 C24 C25 C26 1.1(14) . . . . ?
C24 C25 C26 C27 -1.6(16) . . . . ?
C28 C27 C26 C25 1.7(16) . . . . ?
C26 C27 C28 C29 -1.2(15) . . . . ?
N5 C29 C28 C27 -178.1(9) . . . . ?
C24 C29 C28 C27 0.7(14) . . . . ?
C5 C4 C3 C2 -1.8(16) . . . . ?
C1 C2 C3 C4 2.2(16) . . . . ?
C12 C11 N3 C15 -2.1(14) . . . . ?
C10 C11 N3 C15 179.6(9) . . . . ?
C12 C11 N3 Ru1 178.9(7) . . . . ?
C10 C11 N3 Ru1 0.6(11) . . . . ?
N2 Ru1 N3 C15 179.7(9) . . . . ?
N4 Ru1 N3 C15 -87.3(9) . . . . ?
N1 Ru1 N3 C15 174.3(8) . . . . ?
N5 Ru1 N3 C15 -8.8(9) . . . . ?
O1 Ru1 N3 C15 95.0(8) . . . . ?
N2 Ru1 N3 C11 -1.5(6) . . . . ?
N4 Ru1 N3 C11 91.6(7) . . . . ?
N1 Ru1 N3 C11 -6.8(13) . . . . ?
N5 Ru1 N3 C11 170.1(6) . . . . ?
O1 Ru1 N3 C11 -86.1(6) . . . . ?
C11 N3 C15 C14 1.2(15) . . . . ?
Ru1 N3 C15 C14 179.9(7) . . . . ?
N3 C15 C14 C13 -0.5(16) . . . . ?
N3 C11 C12 C13 2.5(15) . . . . ?
C10 C11 C12 C13 -179.4(10) . . . . ?
C15 C14 C13 C12 0.9(17) . . . . ?
C11 C12 C13 C14 -1.9(17) . . . . ?
O5 S2 C31 F4 61.8(10) . . . . ?
O7 S2 C31 F4 -178.0(8) . . . . ?
O6 S2 C31 F4 -58.3(10) . . . . ?
O5 S2 C31 F5 -175.1(8) . . . . ?
O7 S2 C31 F5 -54.9(9) . . . . ?
O6 S2 C31 F5 64.8(8) . . . . ?
O5 S2 C31 F6 -56.1(9) . . . . ?
O7 S2 C31 F6 64.1(9) . . . . ?
O6 S2 C31 F6 -176.2(8) . . . . ?
O2 S1 C30 F1 -51.9(9) . . . . ?
O4 S1 C30 F1 -175.3(7) . . . . ?
O3 S1 C30 F1 66.9(8) . . . . ?
O2 S1 C30 F3 -175.5(8) . . . . ?
O4 S1 C30 F3 61.2(8) . . . . ?
O3 S1 C30 F3 -56.6(8) . . . . ?
O2 S1 C30 F2 66.3(8) . . . . ?
O4 S1 C30 F2 -57.1(8) . . . . ?
O3 S1 C30 F2 -174.9(7) . . . . ?
C20 N4 C16 C17 4.5(14) . . . . ?
Ru1 N4 C16 C17 -173.7(7) . . . . ?
C18 C17 C16 N4 -1.2(14) . . . . ?
C21 C22 C23 C24 -5.2(15) . . . . ?
C29 C24 C23 C22 2.1(15) . . . . ?
C25 C24 C23 C22 -170.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.150
####################################################################### 
# 
# 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_test2
_database_code_depnum_ccdc_archive 'CCDC 1546582'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_audit_creation_date             2016-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H22 Cl N5 O Ru, 2(F6 P), H2 O, O'
_chemical_formula_sum            'C29 H26 Cl F12 N5 O3 P2 Ru'
_chemical_formula_weight         919.01
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.010(2)
_cell_length_b                   11.910(3)
_cell_length_c                   18.237(6)
_cell_angle_alpha                102.237(5)
_cell_angle_beta                 97.412(5)
_cell_angle_gamma                111.015(3)
_cell_volume                     1739.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    399
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      22.75
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.619555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0655 before and 0.0420 after correction.
The Ratio of minimum to maximum transmission is 0.6196.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.7504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             910.8724
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.1502
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19274
_diffrn_reflns_theta_full        27.3631
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.17
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9736
_diffrn_measured_fraction_theta_max 0.9736
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector diffractometer'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4463
_reflns_number_total             7682
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.6854
_refine_diff_density_min         -2.4404
_refine_diff_density_rms         0.3365
_refine_ls_d_res_high            0.7732
_refine_ls_d_res_low             17.3667
_refine_ls_goodness_of_fit_ref   1.0147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.0143
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1530
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Free rotating group:
 O2(H2a,H2b)
3.b Rotating group:
 O1(H1a,H1b)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C13(H13), C7(H7), C15(H15), C9(H9), C8(H8), C23(H23),
 C17(H17), C22(H22), C19(H19), C18(H18), C1(H1), C4(H4), C2(H2), C3(H3),
 C28(H28), C25(H25), C27(H27), C26(H26)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Ru1 Ru 0.77605(6) 0.83045(5) 0.73069(3) 0.01606(15) Uani 1.000000 . .
P1 P 0.56931(19) 0.29944(16) 0.97750(10) 0.0281(4) Uani 1.000000 . .
P2 P 0.3904(2) 0.70448(17) 0.38014(10) 0.0313(5) Uani 1.000000 . .
N4 N 0.8707(4) 0.7240(3) 0.7807(2) 0.0194(12) Uani 1.000000 . .
N2 N 0.9733(4) 0.9770(3) 0.7376(2) 0.0178(11) Uani 1.000000 . .
O1 O 0.6506(4) 0.9346(3) 0.6904(2) 0.0221(10) Uani 1.000000 . .
H1a H 0.6908(4) 0.9622(3) 0.6550(2) 0.0331(15) Uiso 1.000000 GR .
H1b H 0.6614(4) 0.9957(3) 0.7276(2) 0.0331(15) Uiso 1.000000 GR .
N5 N 0.5646(4) 0.6775(3) 0.7277(2) 0.0164(11) Uani 1.000000 . .
F1 F 0.4712(4) 0.1629(3) 0.9190(2) 0.0447(11) Uani 1.000000 . .
F2 F 0.5980(4) 0.2356(3) 1.0438(2) 0.0515(12) Uani 1.000000 . .
F6 F 0.4035(3) 0.2972(3) 1.0003(2) 0.0467(12) Uani 1.000000 . .
F4 F 0.6693(4) 0.4336(3) 1.0362(2) 0.0547(13) Uani 1.000000 . .
F5 F 0.5378(4) 0.3600(3) 0.9102(2) 0.0515(12) Uani 1.000000 . .
F11 F 0.2433(3) 0.7405(3) 0.4045(2) 0.0467(11) Uani 1.000000 . .
F8 F 0.5366(3) 0.6705(3) 0.3563(2) 0.0448(11) Uani 1.000000 . .
F7 F 0.2909(4) 0.5652(3) 0.3762(3) 0.100(2) Uani 1.000000 . .
F10 F 0.4870(4) 0.8478(3) 0.3834(3) 0.0645(15) Uani 1.000000 . .
N3 N 0.8203(4) 0.7813(3) 0.6224(2) 0.0180(11) Uani 1.000000 . .
C14 C 0.7767(4) 0.6539(4) 0.4938(3) 0.0275(16) Uani 1.000000 . .
H14 H 0.7175(4) 0.5792(4) 0.4555(3) 0.0330(19) Uiso 1.000000 R .
C12 C 0.9930(4) 0.8574(4) 0.5384(3) 0.0247(15) Uani 1.000000 . .
H12 H 1.0807(4) 0.9208(4) 0.5303(3) 0.0296(18) Uiso 1.000000 R .
C13 C 0.9056(4) 0.7479(4) 0.4803(3) 0.0257(15) Uani 1.000000 . .
H13 H 0.9330(4) 0.7372(4) 0.4326(3) 0.0309(18) Uiso 1.000000 R .
C10 C 1.0365(4) 0.9864(4) 0.6745(3) 0.0203(14) Uani 1.000000 . .
C7 C 1.1720(4) 1.1779(4) 0.8095(3) 0.0254(15) Uani 1.000000 . .
H7 H 1.2169(4) 1.2423(4) 0.8552(3) 0.0305(18) Uiso 1.000000 R .
C15 C 0.7367(4) 0.6726(4) 0.5652(3) 0.0166(13) Uani 1.000000 . .
H15 H 0.6505(4) 0.6093(4) 0.5742(3) 0.0199(16) Uiso 1.000000 R .
C6 C 1.0357(4) 1.0721(4) 0.8039(3) 0.0192(14) Uani 1.000000 . .
C5 C 0.9425(4) 1.0473(4) 0.8642(3) 0.0184(13) Uani 1.000000 . .
C11 C 0.9489(4) 0.8724(4) 0.6092(3) 0.0212(14) Uani 1.000000 . .
C9 C 1.1725(4) 1.0915(4) 0.6784(3) 0.0235(15) Uani 1.000000 . .
H9 H 1.2175(4) 1.0979(4) 0.6356(3) 0.0282(18) Uiso 1.000000 R .
C8 C 1.2409(4) 1.1867(4) 0.7463(3) 0.0276(16) Uani 1.000000 . .
H8 H 1.3335(4) 1.2569(4) 0.7495(3) 0.0332(19) Uiso 1.000000 R .
C23 C 0.3039(4) 0.5068(4) 0.7686(3) 0.0225(15) Uani 1.000000 . .
H23 H 0.2177(4) 0.4552(4) 0.7850(3) 0.0270(18) Uiso 1.000000 R .
C20 C 0.7602(4) 0.6403(4) 0.8089(3) 0.0188(13) Uani 1.000000 . .
C16 C 1.0280(4) 0.7318(4) 0.7986(3) 0.0212(14) Uani 1.000000 . .
C21 C 0.5882(4) 0.6181(4) 0.7803(3) 0.0192(14) Uani 1.000000 . .
C17 C 1.0767(4) 0.6652(4) 0.8427(3) 0.0261(15) Uani 1.000000 . .
H17 H 1.1846(4) 0.6733(4) 0.8517(3) 0.0313(18) Uiso 1.000000 R .
C29 C 0.4047(4) 0.6413(4) 0.6873(3) 0.0159(13) Uani 1.000000 . .
C22 C 0.4605(4) 0.5348(4) 0.8042(3) 0.0205(14) Uani 1.000000 . .
H22 H 0.4827(4) 0.5000(4) 0.8431(3) 0.0246(17) Uiso 1.000000 R .
C19 C 0.8037(4) 0.5741(4) 0.8561(3) 0.0232(15) Uani 1.000000 . .
H19 H 0.7255(4) 0.5218(4) 0.8760(3) 0.0278(17) Uiso 1.000000 R .
C24 C 0.2722(4) 0.5547(4) 0.7079(3) 0.0179(13) Uani 1.000000 . .
Cl1 Cl 1.17585(17) 0.83272(15) 0.76447(9) 0.0283(4) Uani 1.000000 . .
F12 F 0.3118(4) 0.6779(3) 0.2927(2) 0.0716(16) Uani 1.000000 . .
F9 F 0.4703(4) 0.7368(4) 0.4680(2) 0.104(2) Uani 1.000000 . .
F3 F 0.7356(4) 0.3011(3) 0.9549(2) 0.0548(13) Uani 1.000000 . .
C18 C 0.9650(4) 0.5867(4) 0.8731(3) 0.0288(16) Uani 1.000000 . .
H18 H 0.9963(4) 0.5430(4) 0.9044(3) 0.0346(19) Uiso 1.000000 R .
N1 N 0.8063(4) 0.9390(3) 0.8422(2) 0.0199(12) Uani 1.000000 . .
C1 C 0.7113(4) 0.9125(4) 0.8926(3) 0.0244(15) Uani 1.000000 . .
H1 H 0.6176(4) 0.8388(4) 0.8779(3) 0.0293(18) Uiso 1.000000 R .
C4 C 0.9867(5) 1.1285(4) 0.9375(3) 0.0287(16) Uani 1.000000 . .
H4 H 1.0814(5) 1.2014(4) 0.9518(3) 0.0345(19) Uiso 1.000000 R .
C2 C 0.7495(5) 0.9920(4) 0.9655(3) 0.0333(17) Uani 1.000000 . .
H2 H 0.6808(5) 0.9726(4) 0.9990(3) 0.040(2) Uiso 1.000000 R .
C3 C 0.8900(5) 1.1008(4) 0.9888(3) 0.0409(19) Uani 1.000000 . .
H3 H 0.9183(5) 1.1540(4) 1.0384(3) 0.049(2) Uiso 1.000000 R .
C28 C 0.3753(4) 0.6868(4) 0.6244(3) 0.0195(14) Uani 1.000000 . .
H28 H 0.4623(4) 0.7416(4) 0.6101(3) 0.0234(16) Uiso 1.000000 R .
C25 C 0.1107(4) 0.5223(4) 0.6652(3) 0.0215(14) Uani 1.000000 . .
H25 H 0.0216(4) 0.4683(4) 0.6786(3) 0.0258(17) Uiso 1.000000 R .
C27 C 0.2188(4) 0.6509(4) 0.5837(3) 0.0228(15) Uani 1.000000 . .
H27 H 0.2002(4) 0.6805(4) 0.5417(3) 0.0274(18) Uiso 1.000000 R .
C26 C 0.0862(4) 0.5693(4) 0.6057(3) 0.0246(15) Uani 1.000000 . .
H26 H -0.0196(4) 0.5476(4) 0.5788(3) 0.0295(18) Uiso 1.000000 R .
O2 O 0.7122(4) 0.9984(3) 0.5585(2) 0.0405(13) Uani 1.000000 . .
H2a H 0.7067(4) 1.0688(3) 0.5606(2) 0.0608(19) Uiso 1.000000 G .
H2b H 0.6320(4) 0.9410(3) 0.5246(2) 0.0608(19) Uiso 1.000000 G .
O3 O 0.6511(5) 0.1327(4) 0.7896(3) 0.144(4) Uani 1.000000 . U


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 N4 2.057(4) . ?
Ru1 N2 1.961(3) . ?
Ru1 O1 2.129(4) . ?
Ru1 N5 2.096(3) . ?
Ru1 N3 2.070(4) . ?
Ru1 N1 2.091(4) . ?
P1 F1 1.598(3) . ?
P1 F2 1.599(4) . ?
P1 F6 1.594(3) . ?
P1 F4 1.583(4) . ?
P1 F5 1.593(4) . ?
P1 F3 1.599(4) . ?
P2 F11 1.617(4) . ?
P2 F8 1.595(4) . ?
P2 F7 1.558(4) . ?
P2 F10 1.598(4) . ?
P2 F12 1.575(4) . ?
P2 F9 1.574(4) . ?
N4 C20 1.373(5) . ?
N4 C16 1.377(5) . ?
N2 C10 1.357(6) . ?
N2 C6 1.360(5) . ?
N5 C21 1.345(6) . ?
N5 C29 1.397(5) . ?
N3 C15 1.362(5) . ?
N3 C11 1.363(5) . ?
C14 C13 1.385(6) . ?
C14 C15 1.390(7) . ?
C12 C13 1.381(6) . ?
C12 C11 1.394(7) . ?
C10 C11 1.479(6) . ?
C10 C9 1.383(5) . ?
C7 C6 1.382(5) . ?
C7 C8 1.384(7) . ?
C6 C5 1.483(6) . ?
C5 N1 1.360(5) . ?
C5 C4 1.385(6) . ?
C9 C8 1.380(6) . ?
C23 C22 1.363(5) . ?
C23 C24 1.392(7) . ?
C20 C21 1.477(5) . ?
C20 C19 1.393(7) . ?
C16 C17 1.378(7) . ?
C16 Cl1 1.729(5) . ?
C21 C22 1.410(6) . ?
C17 C18 1.373(6) . ?
C29 C24 1.422(6) . ?
C29 C28 1.404(7) . ?
C19 C18 1.392(5) . ?
C24 C25 1.432(5) . ?
N1 C1 1.344(6) . ?
C1 C2 1.378(6) . ?
C4 C3 1.371(7) . ?
C2 C3 1.383(5) . ?
C28 C27 1.372(5) . ?
C25 C26 1.351(7) . ?
C27 C26 1.409(6) . ?

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
N2 Ru1 N4 101.93(15) . . ?
O1 Ru1 N4 170.76(14) . . ?
O1 Ru1 N2 84.44(14) . . ?
N5 Ru1 N4 78.03(14) . . ?
N5 Ru1 N2 177.64(17) . . ?
N5 Ru1 O1 95.33(14) . . ?
N3 Ru1 N4 98.20(16) . . ?
N3 Ru1 N2 79.31(15) . . ?
N3 Ru1 O1 89.52(15) . . ?
N3 Ru1 N5 103.04(14) . . ?
N1 Ru1 N4 87.09(16) . . ?
N1 Ru1 N2 79.53(15) . . ?
N1 Ru1 O1 87.51(15) . . ?
N1 Ru1 N5 98.12(15) . . ?
N1 Ru1 N3 158.81(13) . . ?
F2 P1 F1 89.0(2) . . ?
F6 P1 F1 89.55(19) . . ?
F6 P1 F2 89.4(2) . . ?
F4 P1 F1 178.7(2) . . ?
F4 P1 F2 90.0(2) . . ?
F4 P1 F6 91.3(2) . . ?
F5 P1 F1 89.7(2) . . ?
F5 P1 F2 178.7(2) . . ?
F5 P1 F6 90.3(2) . . ?
F5 P1 F4 91.3(2) . . ?
F3 P1 F1 90.4(2) . . ?
F3 P1 F2 90.3(2) . . ?
F3 P1 F6 179.7(2) . . ?
F3 P1 F4 88.8(2) . . ?
F3 P1 F5 90.0(2) . . ?
F8 P2 F11 179.4(2) . . ?
F7 P2 F11 90.1(2) . . ?
F7 P2 F8 90.5(2) . . ?
F10 P2 F11 88.29(19) . . ?
F10 P2 F8 91.11(19) . . ?
F10 P2 F7 178.1(2) . . ?
F12 P2 F11 90.2(2) . . ?
F12 P2 F8 90.0(2) . . ?
F12 P2 F7 90.1(3) . . ?
F12 P2 F10 88.9(2) . . ?
F9 P2 F11 88.9(2) . . ?
F9 P2 F8 90.9(2) . . ?
F9 P2 F7 92.0(3) . . ?
F9 P2 F10 88.9(2) . . ?
F9 P2 F12 177.7(3) . . ?
C20 N4 Ru1 113.5(3) . . ?
C16 N4 Ru1 131.3(3) . . ?
C16 N4 C20 114.7(4) . . ?
C10 N2 Ru1 119.6(3) . . ?
C6 N2 Ru1 119.0(3) . . ?
C6 N2 C10 121.2(3) . . ?
C21 N5 Ru1 112.7(2) . . ?
C29 N5 Ru1 129.3(3) . . ?
C29 N5 C21 117.4(4) . . ?
C15 N3 Ru1 127.9(3) . . ?
C11 N3 Ru1 113.4(3) . . ?
C11 N3 C15 118.6(4) . . ?
C15 C14 C13 119.3(4) . . ?
C11 C12 C13 119.6(4) . . ?
C12 C13 C14 119.4(5) . . ?
C11 C10 N2 111.8(3) . . ?
C9 C10 N2 119.8(4) . . ?
C9 C10 C11 128.3(5) . . ?
C8 C7 C6 119.1(4) . . ?
C14 C15 N3 121.8(4) . . ?
C7 C6 N2 120.1(4) . . ?
C5 C6 N2 112.9(3) . . ?
C5 C6 C7 127.0(4) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 123.4(3) . . ?
C4 C5 N1 121.4(4) . . ?
C12 C11 N3 121.4(4) . . ?
C10 C11 N3 115.7(4) . . ?
C10 C11 C12 123.0(4) . . ?
C8 C9 C10 119.5(5) . . ?
C9 C8 C7 120.2(4) . . ?
C24 C23 C22 120.4(4) . . ?
C21 C20 N4 114.7(4) . . ?
C19 C20 N4 123.3(4) . . ?
C19 C20 C21 121.9(4) . . ?
C17 C16 N4 124.4(4) . . ?
Cl1 C16 N4 118.3(4) . . ?
Cl1 C16 C17 117.3(3) . . ?
C20 C21 N5 114.8(4) . . ?
C22 C21 N5 123.8(4) . . ?
C22 C21 C20 121.4(4) . . ?
C18 C17 C16 119.5(4) . . ?
C24 C29 N5 120.2(4) . . ?
C28 C29 N5 119.8(4) . . ?
C28 C29 C24 119.9(3) . . ?
C21 C22 C23 118.3(5) . . ?
C18 C19 C20 119.6(4) . . ?
C29 C24 C23 119.3(4) . . ?
C25 C24 C23 122.9(4) . . ?
C25 C24 C29 117.8(4) . . ?
C19 C18 C17 118.4(5) . . ?
C5 N1 Ru1 113.2(3) . . ?
C1 N1 Ru1 128.0(3) . . ?
C1 N1 C5 118.8(4) . . ?
C2 C1 N1 121.5(4) . . ?
C3 C4 C5 119.6(4) . . ?
C3 C2 C1 120.0(4) . . ?
C2 C3 C4 118.7(4) . . ?
C27 C28 C29 120.3(4) . . ?
C26 C25 C24 120.8(4) . . ?
C26 C27 C28 120.2(5) . . ?
C27 C26 C25 120.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O3 0.2000

####################################################################### 
# 
# 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_test1
_database_code_depnum_ccdc_archive 'CCDC 1546580'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_audit_creation_date             2016-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C29 H20 Cl2 N5 Ru, B F4'
_chemical_formula_sum            'C29 H20 B Cl2 F4 N5 Ru'
_chemical_formula_weight         697.30
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.7286(12)
_cell_length_b                   12.0747(18)
_cell_length_c                   14.592(2)
_cell_angle_alpha                81.760(2)
_cell_angle_beta                 89.511(2)
_cell_angle_gamma                77.947(2)
_cell_volume                     1317.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    187
_cell_measurement_theta_min      4.45
_cell_measurement_theta_max      23.15
_cell_measurement_temperature    100
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'
_exptl_crystal_colour            'lusterous dark black'
_exptl_crystal_colour_lustre     lusterous
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.7574
_exptl_crystal_description       block
_exptl_crystal_F_000             694.4153
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12164
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.41
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9829
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3886
_reflns_number_total             4768
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.6634
_refine_diff_density_min         -0.9958
_refine_diff_density_rms         0.1367
_refine_ls_d_res_high            0.8286
_refine_ls_d_res_low             14.4379
_refine_ls_goodness_of_fit_ref   1.0393
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.0393
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0055P)²+3.4199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C8(H8), C28(H28), C27(H27),
 C26(H26), C25(H25), C7(H7), C17(H17), C19(H19), C16(H16), C22(H22), C14(H14),
 C13(H13), C12(H12), C23(H23)
;
_atom_sites_solution_primary     heavy
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_refinement_flags_posn
Ru1 Ru 0.34587(4) 0.19430(2) 0.19057(2) 0.01318(8) Uani 1.000000 .
N1 N 0.2606(4) 0.3640(2) 0.1282(2) 0.0157(6) Uani 1.000000 .
Cl1 Cl 0.09877(11) 0.15768(7) 0.10421(6) 0.01767(19) Uani 1.000000 .
N4 N 0.5260(4) 0.2559(2) 0.2565(2) 0.0160(6) Uani 1.000000 .
N5 N 0.2352(4) 0.2050(2) 0.3229(2) 0.0148(6) Uani 1.000000 .
N2 N 0.4737(4) 0.1909(2) 0.0745(2) 0.0150(6) Uani 1.000000 .
N3 N 0.4882(4) 0.0265(2) 0.2104(2) 0.0160(6) Uani 1.000000 .
C11 C 0.3188(4) 0.3825(3) 0.0400(2) 0.0179(8) Uani 1.000000 .
C10 C 0.4424(5) 0.2847(3) 0.0090(2) 0.0177(8) Uani 1.000000 .
C5 C 0.6065(4) 0.0032(3) 0.1413(2) 0.0172(8) Uani 1.000000 .
C15 C 0.1640(4) 0.4535(3) 0.1640(3) 0.0187(8) Uani 1.000000 .
H15 H 0.1297(4) 0.4425(3) 0.2253(3) 0.0225(9) Uiso 1.000000 R
C1 C 0.4871(5) -0.0565(3) 0.2825(2) 0.0179(8) Uani 1.000000 .
H1 H 0.4061(5) -0.0420(3) 0.3291(2) 0.0215(9) Uiso 1.000000 R
C6 C 0.5949(4) 0.0954(3) 0.0621(2) 0.0167(8) Uani 1.000000 .
C29 C 0.0967(4) 0.1578(3) 0.3623(2) 0.0148(7) Uani 1.000000 .
C2 C 0.6010(5) -0.1627(3) 0.2906(3) 0.0235(9) Uani 1.000000 .
H2 H 0.5947(5) -0.2184(3) 0.3409(3) 0.0282(10) Uiso 1.000000 R
C3 C 0.7245(5) -0.1845(3) 0.2226(3) 0.0263(9) Uani 1.000000 .
H3 H 0.8052(5) -0.2541(3) 0.2276(3) 0.0316(11) Uiso 1.000000 R
C4 C 0.7258(5) -0.1010(3) 0.1473(3) 0.0232(9) Uani 1.000000 .
H4 H 0.8067(5) -0.1147(3) 0.1005(3) 0.0278(10) Uiso 1.000000 R
C9 C 0.5325(5) 0.2840(3) -0.0735(3) 0.0207(8) Uani 1.000000 .
H9 H 0.5098(5) 0.3476(3) -0.1192(3) 0.0249(10) Uiso 1.000000 R
C8 C 0.6573(5) 0.1871(3) -0.0868(3) 0.0240(9) Uani 1.000000 .
H8 H 0.7191(5) 0.1858(3) -0.1418(3) 0.0288(10) Uiso 1.000000 R
C20 C 0.4658(4) 0.3065(3) 0.3320(2) 0.0157(7) Uani 1.000000 .
C28 C 0.0358(4) 0.0747(3) 0.3205(2) 0.0181(8) Uani 1.000000 .
H28 H 0.0921(4) 0.0484(3) 0.2687(2) 0.0217(9) Uiso 1.000000 R
C27 C -0.1056(5) 0.0326(3) 0.3556(3) 0.0219(8) Uani 1.000000 .
H27 H -0.1443(5) -0.0229(3) 0.3279(3) 0.0263(10) Uiso 1.000000 R
C26 C -0.1934(5) 0.0724(3) 0.4334(3) 0.0237(9) Uani 1.000000 .
H26 H -0.2937(5) 0.0463(3) 0.4546(3) 0.0284(10) Uiso 1.000000 R
C21 C 0.3064(4) 0.2716(3) 0.3720(2) 0.0169(8) Uani 1.000000 .
C24 C 0.0179(4) 0.1919(3) 0.4449(2) 0.0175(8) Uani 1.000000 .
C25 C -0.1318(5) 0.1492(3) 0.4780(3) 0.0223(8) Uani 1.000000 .
H25 H -0.1886(5) 0.1734(3) 0.5302(3) 0.0268(10) Uiso 1.000000 R
C7 C 0.6901(5) 0.0922(3) -0.0187(3) 0.0214(8) Uani 1.000000 .
H7 H 0.7746(5) 0.0276(3) -0.0270(3) 0.0256(10) Uiso 1.000000 R
C17 C 0.7748(4) 0.3448(3) 0.2532(3) 0.0193(8) Uani 1.000000 .
H17 H 0.8817(4) 0.3547(3) 0.2271(3) 0.0232(10) Uiso 1.000000 R
C19 C 0.5526(5) 0.3816(3) 0.3672(3) 0.0195(8) Uani 1.000000 .
H19 H 0.5082(5) 0.4171(3) 0.4175(3) 0.0234(9) Uiso 1.000000 R
C16 C 0.6814(4) 0.2727(3) 0.2210(2) 0.0180(8) Uani 1.000000 .
H16 H 0.7273(4) 0.2340(3) 0.1726(2) 0.0216(9) Uiso 1.000000 R
C18 C 0.7065(5) 0.4026(3) 0.3258(3) 0.0196(8) Uani 1.000000 .
C22 C 0.2379(5) 0.3036(3) 0.4565(2) 0.0201(8) Uani 1.000000 .
H22 H 0.2915(5) 0.3495(3) 0.4882(2) 0.0242(10) Uiso 1.000000 R
Cl2 Cl 0.81768(12) 0.49798(8) 0.36344(7) 0.0286(2) Uani 1.000000 .
C14 C 0.1142(5) 0.5611(3) 0.1129(3) 0.0245(9) Uani 1.000000 .
H14 H 0.0475(5) 0.6211(3) 0.1397(3) 0.0294(11) Uiso 1.000000 R
C13 C 0.1641(5) 0.5789(3) 0.0219(3) 0.0241(9) Uani 1.000000 .
H13 H 0.1276(5) 0.6499(3) -0.0142(3) 0.0289(10) Uiso 1.000000 R
C12 C 0.2701(5) 0.4885(3) -0.0146(3) 0.0220(8) Uani 1.000000 .
H12 H 0.3081(5) 0.4990(3) -0.0753(3) 0.0264(10) Uiso 1.000000 R
C23 C 0.0927(5) 0.2669(3) 0.4911(3) 0.0207(8) Uani 1.000000 .
H23 H 0.0425(5) 0.2908(3) 0.5450(3) 0.0248(10) Uiso 1.000000 R
F1 F 0.6098(3) 0.38432(19) 0.73532(15) 0.0314(6) Uani 1.000000 .
F2 F 0.6238(3) 0.3504(2) 0.58654(16) 0.0428(6) Uani 1.000000 .
F4 F 0.8144(3) 0.2365(2) 0.69386(17) 0.0492(7) Uani 1.000000 .
F3 F 0.8378(4) 0.4199(3) 0.6467(2) 0.0638(9) Uani 1.000000 .
B1 B 0.7225(6) 0.3472(4) 0.6660(3) 0.0222(10) Uani 1.000000 .


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 2.092(3) . ?
Ru1 Cl1 2.4462(9) . ?
Ru1 N4 2.020(3) . ?
Ru1 N5 2.115(3) . ?
Ru1 N2 1.955(3) . ?
Ru1 N3 2.075(3) . ?
N1 C11 1.363(4) . ?
N1 C15 1.348(4) . ?
N4 C20 1.366(4) . ?
N4 C16 1.347(4) . ?
N5 C29 1.397(4) . ?
N5 C21 1.349(4) . ?
N2 C10 1.354(4) . ?
N2 C6 1.359(4) . ?
N3 C5 1.375(4) . ?
N3 C1 1.347(4) . ?
C11 C10 1.479(5) . ?
C11 C12 1.388(5) . ?
C10 C9 1.385(5) . ?
C5 C6 1.474(5) . ?
C5 C4 1.388(5) . ?
C15 C14 1.382(5) . ?
C1 C2 1.385(5) . ?
C6 C7 1.385(5) . ?
C29 C28 1.407(5) . ?
C29 C24 1.421(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.382(5) . ?
C9 C8 1.389(5) . ?
C8 C7 1.386(5) . ?
C20 C21 1.473(5) . ?
C20 C19 1.389(5) . ?
C28 C27 1.365(5) . ?
C27 C26 1.411(5) . ?
C26 C25 1.368(5) . ?
C21 C22 1.411(5) . ?
C24 C25 1.416(5) . ?
C24 C23 1.417(5) . ?
C17 C16 1.373(5) . ?
C17 C18 1.391(5) . ?
C19 C18 1.383(5) . ?
C18 Cl2 1.724(4) . ?
C22 C23 1.358(5) . ?
C14 C13 1.379(5) . ?
C13 C12 1.389(5) . ?
F1 B1 1.391(5) . ?
F2 B1 1.385(5) . ?
F4 B1 1.382(5) . ?
F3 B1 1.376(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
Cl1 Ru1 N1 84.93(8) . . ?
N4 Ru1 N1 84.65(11) . . ?
N4 Ru1 Cl1 169.14(8) . . ?
N5 Ru1 N1 99.99(11) . . ?
N5 Ru1 Cl1 101.12(8) . . ?
N5 Ru1 N4 77.71(11) . . ?
N2 Ru1 N1 79.50(11) . . ?
N2 Ru1 Cl1 86.14(8) . . ?
N2 Ru1 N4 94.96(11) . . ?
N2 Ru1 N5 172.67(11) . . ?
N3 Ru1 N1 159.02(11) . . ?
N3 Ru1 Cl1 96.03(8) . . ?
N3 Ru1 N4 94.80(11) . . ?
N3 Ru1 N5 100.37(11) . . ?
N3 Ru1 N2 79.66(11) . . ?
C11 N1 Ru1 112.5(2) . . ?
C15 N1 Ru1 129.1(2) . . ?
C15 N1 C11 118.4(3) . . ?
C20 N4 Ru1 115.4(2) . . ?
C16 N4 Ru1 124.6(2) . . ?
C16 N4 C20 118.3(3) . . ?
C29 N5 Ru1 128.9(2) . . ?
C21 N5 Ru1 113.3(2) . . ?
C21 N5 C29 117.7(3) . . ?
C10 N2 Ru1 119.3(2) . . ?
C6 N2 Ru1 119.3(2) . . ?
C6 N2 C10 121.4(3) . . ?
C5 N3 Ru1 112.8(2) . . ?
C1 N3 Ru1 129.1(2) . . ?
C1 N3 C5 117.9(3) . . ?
C10 C11 N1 115.6(3) . . ?
C12 C11 N1 121.3(3) . . ?
C12 C11 C10 122.9(3) . . ?
C11 C10 N2 112.6(3) . . ?
C9 C10 N2 120.1(3) . . ?
C9 C10 C11 127.2(3) . . ?
C6 C5 N3 115.3(3) . . ?
C4 C5 N3 121.1(3) . . ?
C4 C5 C6 123.6(3) . . ?
C14 C15 N1 122.3(3) . . ?
C2 C1 N3 123.0(3) . . ?
C5 C6 N2 112.5(3) . . ?
C7 C6 N2 120.2(3) . . ?
C7 C6 C5 127.3(3) . . ?
C28 C29 N5 119.7(3) . . ?
C24 C29 N5 120.7(3) . . ?
C24 C29 C28 119.6(3) . . ?
C3 C2 C1 119.0(4) . . ?
C4 C3 C2 118.8(3) . . ?
C3 C4 C5 120.1(3) . . ?
C8 C9 C10 119.1(3) . . ?
C7 C8 C9 120.3(3) . . ?
C21 C20 N4 113.8(3) . . ?
C19 C20 N4 121.7(3) . . ?
C19 C20 C21 124.4(3) . . ?
C27 C28 C29 120.2(3) . . ?
C26 C27 C28 120.6(4) . . ?
C25 C26 C27 120.3(3) . . ?
C20 C21 N5 114.8(3) . . ?
C22 C21 N5 123.3(3) . . ?
C22 C21 C20 121.9(3) . . ?
C25 C24 C29 118.6(3) . . ?
C23 C24 C29 118.7(3) . . ?
C23 C24 C25 122.7(3) . . ?
C24 C25 C26 120.4(3) . . ?
C8 C7 C6 118.9(3) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C19 C20 118.6(3) . . ?
C17 C16 N4 122.7(3) . . ?
C19 C18 C17 119.7(3) . . ?
Cl2 C18 C17 119.1(3) . . ?
Cl2 C18 C19 121.2(3) . . ?
C23 C22 C21 119.3(3) . . ?
C13 C14 C15 119.6(4) . . ?
C12 C13 C14 118.6(3) . . ?
C13 C12 C11 119.6(3) . . ?
C22 C23 C24 119.8(3) . . ?
F2 B1 F1 109.3(3) . . ?
F4 B1 F1 110.1(3) . . ?
F4 B1 F2 109.3(3) . . ?
F3 B1 F1 109.0(3) . . ?
F3 B1 F2 108.6(3) . . ?
F3 B1 F4 110.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
