# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1_03324
_database_code_depnum_ccdc_archive 'CCDC 2122430'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H44 Cl10 F4 N4 O12 Ru4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1631.59

_chemical_melting_point          ?

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

_cell_length_a                   11.771(3)
_cell_length_b                   14.742(4)
_cell_length_c                   19.012(6)
_cell_angle_alpha                112.09(2)
_cell_angle_beta                 91.274(19)
_cell_angle_gamma                107.42(2)
_cell_volume                     2882.6(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    648
_cell_measurement_theta_min      3.0919
_cell_measurement_theta_max      17.1230
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.012
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1604

_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            21094
_diffrn_reflns_av_R_equivalents  0.1767
_diffrn_reflns_av_unetI/netI     0.3061
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_full        25.48
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             10604
_reflns_number_gt                4146
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2428
_refine_ls_R_factor_gt           0.1002
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2511
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.948
_refine_ls_number_reflns         10604
_refine_ls_number_parameters     692
_refine_ls_number_restraints     646
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1006P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.473
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1371(16) 0.7484(13) 0.4040(10) 0.036(4) Uani d U . . 1 . .
H H1 0.089841 0.757449 0.444422 0.043000 Uiso calc U . R 1 . .
C C2 0.0779(14) 0.8723(12) 0.3807(9) 0.025(4) Uani d U . . 1 . .
C C3 -0.0430(14) 0.8266(12) 0.3613(9) 0.028(4) Uani d U . . 1 . .
H H3 -0.075480 0.752979 0.338009 0.034000 Uiso calc U . R 1 . .
C C4 -0.1194(16) 0.8822(13) 0.3740(10) 0.041(4) Uani d U . . 1 . .
H H4 -0.204257 0.849715 0.360948 0.049000 Uiso calc U . R 1 . .
C C5 -0.0660(15) 0.9893(12) 0.4073(9) 0.027(3) Uani d U . . 1 . .
C C6 0.0537(14) 1.0420(12) 0.4275(8) 0.026(3) Uani d U . . 1 . .
H H6 0.085102 1.115685 0.450098 0.031000 Uiso calc U . R 1 . .
C C7 0.1279(15) 0.9806(12) 0.4130(8) 0.025(3) Uani d U . . 1 . .
H H7 0.212888 1.012717 0.425092 0.030000 Uiso calc U . R 1 . .
C C8 0.1835(15) 0.6250(12) 0.4396(9) 0.030(4) Uani d U . . 1 . .
C C9 0.1353(18) 0.5167(14) 0.4169(11) 0.049(5) Uani d U . . 1 . .
H H9 0.100244 0.471571 0.365305 0.058000 Uiso calc U . R 1 . .
C C10 0.1410(19) 0.4784(15) 0.4735(11) 0.058(6) Uani d U . . 1 . .
H H10 0.106902 0.405913 0.460087 0.070000 Uiso calc U . R 1 . .
C C11 0.192(2) 0.5391(16) 0.5440(12) 0.061(6) Uani d U . . 1 . .
C C12 0.2352(19) 0.6466(15) 0.5706(11) 0.056(5) Uani d U . . 1 . .
H H12 0.265813 0.689732 0.623198 0.068000 Uiso calc U . R 1 . .
C C13 0.2313(18) 0.6873(15) 0.5159(10) 0.050(5) Uani d U . . 1 . .
H H13 0.262525 0.760424 0.531395 0.060000 Uiso calc U . R 1 . .
C C14 0.4675(14) 0.8333(11) 0.4025(9) 0.026(4) Uani d U . . 1 . .
C C15 0.5757(13) 0.8914(11) 0.4654(8) 0.026(4) Uani d U . . 1 . .
H H15A 0.628578 0.849533 0.458782 0.039000 Uiso calc U . R 1 . .
H H15B 0.548491 0.904839 0.515523 0.039000 Uiso calc U . R 1 . .
H H15C 0.619943 0.957503 0.462510 0.039000 Uiso calc U . R 1 . .
C C16 0.4175(14) 0.7058(12) 0.1873(9) 0.020(3) Uani d U . . 1 . .
C C17 0.4923(15) 0.6953(12) 0.1259(9) 0.030(4) Uani d U . . 1 . .
H H17A 0.541886 0.653606 0.128850 0.045000 Uiso calc U . R 1 . .
H H17B 0.544626 0.764193 0.131822 0.045000 Uiso calc U . R 1 . .
H H17C 0.440308 0.660948 0.075887 0.045000 Uiso calc U . R 1 . .
C C18 0.0865(13) 0.6240(12) 0.1906(9) 0.023(3) Uani d U . . 1 . .
C C19 -0.0209(15) 0.5643(13) 0.1310(10) 0.043(5) Uani d U . . 1 . .
H H19A -0.070508 0.505605 0.141515 0.065000 Uiso calc U . R 1 . .
H H19B 0.004293 0.538235 0.080549 0.065000 Uiso calc U . R 1 . .
H H19C -0.067916 0.609192 0.131465 0.065000 Uiso calc U . R 1 . .
C C20 0.5416(15) 0.2588(12) 0.2439(8) 0.024(3) Uani d U . . 1 . .
H H20 0.621071 0.268969 0.231674 0.029000 Uiso calc U . R 1 . .
C C21 0.5551(14) 0.4161(12) 0.2309(9) 0.025(3) Uani d U . . 1 . .
C C22 0.5829(15) 0.5161(12) 0.2884(10) 0.030(4) Uani d U . . 1 . .
H H22 0.556473 0.525999 0.336808 0.036000 Uiso calc U . R 1 . .
C C23 0.6485(17) 0.5990(14) 0.2741(11) 0.045(5) Uani d U . . 1 . .
H H23 0.668623 0.667403 0.312634 0.054000 Uiso calc U . R 1 . .
C C24 0.6837(16) 0.5837(13) 0.2063(11) 0.036(4) Uani d U . . 1 . .
C C25 0.6552(16) 0.4868(13) 0.1478(10) 0.038(4) Uani d U . . 1 . .
H H25 0.680676 0.477886 0.099267 0.045000 Uiso calc U . R 1 . .
C C26 0.5876(15) 0.4026(13) 0.1623(9) 0.030(4) Uani d U . . 1 . .
H H26 0.564368 0.334668 0.122798 0.036000 Uiso calc U . R 1 . .
C C27 0.5501(13) 0.1080(11) 0.2527(9) 0.024(3) Uani d U . . 1 . .
C C28 0.5919(15) 0.0593(13) 0.1840(10) 0.035(4) Uani d U . . 1 . .
H H28 0.577600 0.073707 0.140586 0.042000 Uiso calc U . R 1 . .
C C29 0.6535(16) -0.0096(13) 0.1791(11) 0.041(4) Uani d U . . 1 . .
H H29 0.683081 -0.042120 0.133538 0.049000 Uiso calc U . R 1 . .
C C30 0.6694(15) -0.0279(13) 0.2441(11) 0.035(4) Uani d U . . 1 . .
C C31 0.6245(15) 0.0116(12) 0.3088(10) 0.035(4) Uani d U . . 1 . .
H H31 0.633547 -0.006241 0.351184 0.042000 Uiso calc U . R 1 . .
C C32 0.5657(15) 0.0780(12) 0.3103(10) 0.033(4) Uani d U . . 1 . .
H H32 0.532568 0.105923 0.355392 0.040000 Uiso calc U . R 1 . .
C C33 0.4002(16) 0.3165(13) 0.4262(10) 0.034(4) Uani d U . . 1 . .
C C34 0.4393(18) 0.3688(12) 0.5103(9) 0.047(5) Uani d U . . 1 . .
H H34A 0.425132 0.316552 0.532126 0.070000 Uiso calc U . R 1 . .
H H34B 0.393299 0.415242 0.533236 0.070000 Uiso calc U . R 1 . .
H H34C 0.525364 0.409175 0.521133 0.070000 Uiso calc U . R 1 . .
C C35 0.0925(16) 0.1957(13) 0.3085(9) 0.028(4) Uani d U . . 1 . .
C C36 -0.0328(15) 0.1802(14) 0.3231(11) 0.048(5) Uani d U . . 1 . .
H H36A -0.082960 0.108427 0.291500 0.073000 Uiso calc U . R 1 . .
H H36B -0.063094 0.227830 0.310004 0.073000 Uiso calc U . R 1 . .
H H36C -0.035763 0.193903 0.377503 0.073000 Uiso calc U . R 1 . .
C C37 0.2326(15) 0.1379(13) 0.1300(9) 0.029(4) Uani d U . . 1 . .
C C38 0.1901(18) 0.0841(13) 0.0446(9) 0.047(5) Uani d U . . 1 . .
H H38A 0.141239 0.011602 0.031506 0.070000 Uiso calc U . R 1 . .
H H38B 0.259976 0.086548 0.017393 0.070000 Uiso calc U . R 1 . .
H H38C 0.141503 0.119168 0.029392 0.070000 Uiso calc U . R 1 . .
Cl Cl1 0.3000(4) 0.4758(3) 0.2812(2) 0.0319(11) Uani d . . . 1 . .
Cl Cl2 0.2763(4) -0.0349(3) 0.2709(2) 0.0275(11) Uani d . . . 1 . .
F F1 -0.1434(8) 1.0475(7) 0.4228(6) 0.041(3) Uani d . . . 1 . .
F F2 0.1930(13) 0.4943(10) 0.5958(7) 0.085(4) Uani d . . . 1 . .
F F3 0.7483(9) 0.6681(7) 0.1906(6) 0.053(3) Uani d . . . 1 . .
F F4 0.7259(10) -0.1018(8) 0.2368(6) 0.057(3) Uani d . . . 1 . .
N N1 0.1541(12) 0.8116(10) 0.3685(7) 0.028(3) Uani d U . . 1 . .
N N2 0.1845(12) 0.6710(10) 0.3849(7) 0.025(3) Uani d U . . 1 . .
N N3 0.4892(11) 0.3296(9) 0.2490(7) 0.022(3) Uani d U . . 1 . .
N N4 0.4847(12) 0.1749(10) 0.2556(7) 0.029(3) Uani d U . . 1 . .
O O1 0.4204(9) 0.8852(7) 0.3792(6) 0.025(3) Uani d U . . 1 . .
O O2 0.4354(9) 0.7347(8) 0.3780(6) 0.028(3) Uani d U . . 1 . .
O O3 0.3864(9) 0.7858(8) 0.2109(6) 0.024(3) Uani d U . . 1 . .
O O4 0.3861(9) 0.6381(8) 0.2150(5) 0.022(3) Uani d U . . 1 . .
O O5 0.1319(9) 0.7197(7) 0.2092(5) 0.023(2) Uani d U . . 1 . .
O O6 0.1318(10) 0.5735(8) 0.2189(6) 0.036(3) Uani d U . . 1 . .
O O7 0.3888(9) 0.3736(8) 0.3906(6) 0.026(3) Uani d U . . 1 . .
O O8 0.3746(9) 0.2202(8) 0.3938(6) 0.026(3) Uani d U . . 1 . .
O O9 0.1501(9) 0.2797(8) 0.3018(5) 0.021(2) Uani d U . . 1 . .
O O10 0.1395(10) 0.1269(8) 0.3006(6) 0.025(3) Uani d U . . 1 . .
O O11 0.2543(10) 0.2344(8) 0.1633(6) 0.032(3) Uani d U . . 1 . .
O O12 0.2541(9) 0.0819(8) 0.1640(6) 0.028(3) Uani d U . . 1 . .
Ru Ru1 0.27419(12) 0.80307(9) 0.29342(7) 0.0194(4) Uani d U . . 1 . .
Ru Ru2 0.28322(12) 0.65265(9) 0.29936(7) 0.0206(4) Uani d . . . 1 . .
Ru Ru3 0.32183(12) 0.30659(10) 0.27736(7) 0.0214(4) Uani d . . . 1 . .
Ru Ru4 0.31434(12) 0.14963(9) 0.27800(7) 0.0201(4) Uani d . . . 1 . .
C C39 0.268(2) 0.3917(17) 0.0772(12) 0.062(7) Uani d . . . 1 . .
H H39A 0.319752 0.438119 0.127107 0.075000 Uiso calc U . R 1 . .
H H39B 0.199137 0.341013 0.086193 0.075000 Uiso calc U . R 1 . .
Cl Cl3 0.3493(6) 0.3261(5) 0.0149(3) 0.080(2) Uani d . . . 1 . .
Cl Cl4 0.2130(5) 0.4655(4) 0.0394(3) 0.0614(16) Uani d . . . 1 . .
C C40 0.3005(19) 0.8370(16) 0.0609(11) 0.063(6) Uani d . . . 1 . .
H H40A 0.237090 0.869702 0.067112 0.076000 Uiso calc U . R 1 . .
H H40B 0.341595 0.854694 0.112680 0.076000 Uiso calc U . R 1 . .
Cl Cl5 0.2346(5) 0.7013(4) 0.0129(3) 0.0665(17) Uani d . . . 1 . .
Cl Cl6 0.4044(6) 0.8843(5) 0.0082(3) 0.092(2) Uani d . . . 1 . .
C C41 0.9760(17) 0.8869(16) 0.1589(10) 0.052(6) Uani d . . . 1 . .
H H41A 1.052300 0.917008 0.195057 0.062000 Uiso calc U . R 1 . .
H H41B 0.911041 0.855278 0.183218 0.062000 Uiso calc U . R 1 . .
Cl Cl7 0.9889(6) 0.7930(5) 0.0757(4) 0.094(2) Uani d . . . 1 . .
Cl Cl8 0.9434(5) 0.9860(4) 0.1408(3) 0.0634(17) Uani d . . . 1 . .
C C42 0.9861(18) 0.3293(13) 0.1816(10) 0.051(6) Uani d . . . 1 . .
H H42A 1.015071 0.371870 0.151760 0.061000 Uiso calc U . R 1 . .
H H42B 1.057013 0.335043 0.214081 0.061000 Uiso calc U . R 1 . .
Cl Cl9 0.8875(5) 0.3789(5) 0.2412(4) 0.0740(19) Uani d . . . 1 . .
Cl Cl10 0.9179(7) 0.1999(5) 0.1182(4) 0.096(2) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.317(19) ?
C1 N2 . 1.35(2) ?
C2 C3 . 1.35(2) ?
C2 C7 . 1.40(2) ?
C2 N1 . 1.412(18) ?
C3 C4 . 1.36(2) ?
C4 C5 . 1.39(2) ?
C5 C6 . 1.35(2) ?
C5 F1 . 1.393(17) ?
C6 C7 . 1.40(2) ?
C8 C13 . 1.38(2) ?
C8 C9 . 1.41(2) ?
C8 N2 . 1.438(19) ?
C9 C10 . 1.40(2) ?
C10 C11 . 1.30(3) ?
C11 F2 . 1.38(2) ?
C11 C12 . 1.39(3) ?
C12 C13 . 1.39(2) ?
C14 O1 . 1.258(16) ?
C14 O2 . 1.276(17) ?
C14 C15 . 1.514(19) ?
C16 O4 . 1.262(17) ?
C16 O3 . 1.263(17) ?
C16 C17 . 1.47(2) ?
C18 O5 . 1.250(17) ?
C18 O6 . 1.287(17) ?
C18 C19 . 1.475(19) ?
C20 N4 . 1.320(18) ?
C20 N3 . 1.339(18) ?
C21 C26 . 1.33(2) ?
C21 C22 . 1.40(2) ?
C21 N3 . 1.447(19) ?
C22 C23 . 1.36(2) ?
C23 C24 . 1.32(2) ?
C24 C25 . 1.38(2) ?
C24 F3 . 1.394(18) ?
C25 C26 . 1.39(2) ?
C27 C32 . 1.35(2) ?
C27 N4 . 1.409(18) ?
C27 C28 . 1.41(2) ?
C28 C29 . 1.39(2) ?
C29 C30 . 1.38(2) ?
C30 C31 . 1.34(2) ?
C30 F4 . 1.404(17) ?
C31 C32 . 1.35(2) ?
C33 O8 . 1.252(17) ?
C33 O7 . 1.294(18) ?
C33 C34 . 1.48(2) ?
C35 O10 . 1.258(17) ?
C35 O9 . 1.277(18) ?
C35 C36 . 1.47(2) ?
C37 O11 . 1.260(17) ?
C37 O12 . 1.298(17) ?
C37 C38 . 1.51(2) ?
Cl1 Ru3 . 2.558(4) ?
Cl1 Ru2 . 2.567(4) ?
Cl2 Ru4 . 2.572(4) ?
Cl2 Ru1 1_545 2.573(4) ?
N1 Ru1 . 2.027(14) ?
N2 Ru2 . 2.003(14) ?
N3 Ru3 . 2.019(13) ?
N4 Ru4 . 2.013(13) ?
O1 Ru1 . 2.057(9) ?
O2 Ru2 . 2.032(10) ?
O3 Ru1 . 2.065(11) ?
O4 Ru2 . 2.017(10) ?
O5 Ru1 . 2.012(9) ?
O6 Ru2 . 2.042(10) ?
O7 Ru3 . 2.023(10) ?
O8 Ru4 . 2.049(10) ?
O9 Ru3 . 2.039(11) ?
O10 Ru4 . 2.065(11) ?
O11 Ru3 . 2.037(10) ?
O12 Ru4 . 2.019(10) ?
Ru1 Ru2 . 2.296(2) ?
Ru3 Ru4 . 2.294(2) ?
C39 Cl3 . 1.73(2) ?
C39 Cl4 . 1.761(18) ?
C40 Cl6 . 1.75(2) ?
C40 Cl5 . 1.76(2) ?
C41 Cl7 . 1.71(2) ?
C41 Cl8 . 1.762(19) ?
C42 Cl10 . 1.745(18) ?
C42 Cl9 . 1.76(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 122.1(17) ?
C3 C2 C7 . . 119.8(15) ?
C3 C2 N1 . . 120.6(14) ?
C7 C2 N1 . . 119.7(14) ?
C2 C3 C4 . . 122.3(16) ?
C3 C4 C5 . . 116.0(17) ?
C6 C5 C4 . . 126.0(16) ?
C6 C5 F1 . . 117.3(14) ?
C4 C5 F1 . . 116.7(15) ?
C5 C6 C7 . . 115.4(15) ?
C6 C7 C2 . . 120.5(15) ?
C13 C8 C9 . . 119.0(16) ?
C13 C8 N2 . . 119.9(15) ?
C9 C8 N2 . . 121.1(15) ?
C10 C9 C8 . . 117.3(18) ?
C11 C10 C9 . . 122.(2) ?
C10 C11 F2 . . 117.9(19) ?
C10 C11 C12 . . 123.(2) ?
F2 C11 C12 . . 118.7(19) ?
C13 C12 C11 . . 116.1(19) ?
C8 C13 C12 . . 122.2(18) ?
O1 C14 O2 . . 127.1(13) ?
O1 C14 C15 . . 118.3(13) ?
O2 C14 C15 . . 114.6(13) ?
O4 C16 O3 . . 121.9(16) ?
O4 C16 C17 . . 121.5(14) ?
O3 C16 C17 . . 116.7(14) ?
O5 C18 O6 . . 123.0(13) ?
O5 C18 C19 . . 119.4(14) ?
O6 C18 C19 . . 117.5(14) ?
N4 C20 N3 . . 121.1(16) ?
C26 C21 C22 . . 120.4(16) ?
C26 C21 N3 . . 121.9(14) ?
C22 C21 N3 . . 117.7(15) ?
C23 C22 C21 . . 119.1(17) ?
C24 C23 C22 . . 119.6(18) ?
C23 C24 C25 . . 122.9(17) ?
C23 C24 F3 . . 120.0(16) ?
C25 C24 F3 . . 117.1(16) ?
C24 C25 C26 . . 117.4(17) ?
C21 C26 C25 . . 120.6(16) ?
C32 C27 N4 . . 123.5(16) ?
C32 C27 C28 . . 116.2(15) ?
N4 C27 C28 . . 119.9(15) ?
C29 C28 C27 . . 120.9(17) ?
C30 C29 C28 . . 116.3(18) ?
C31 C30 C29 . . 124.5(16) ?
C31 C30 F4 . . 119.5(16) ?
C29 C30 F4 . . 115.6(16) ?
C30 C31 C32 . . 116.4(17) ?
C31 C32 C27 . . 125.3(18) ?
O8 C33 O7 . . 123.5(15) ?
O8 C33 C34 . . 119.2(15) ?
O7 C33 C34 . . 117.3(14) ?
O10 C35 O9 . . 121.4(16) ?
O10 C35 C36 . . 120.9(15) ?
O9 C35 C36 . . 117.7(15) ?
O11 C37 O12 . . 123.5(14) ?
O11 C37 C38 . . 119.6(15) ?
O12 C37 C38 . . 116.7(14) ?
Ru3 Cl1 Ru2 . . 174.4(2) ?
Ru4 Cl2 Ru1 . 1_545 166.44(19) ?
C1 N1 C2 . . 116.4(15) ?
C1 N1 Ru1 . . 117.7(12) ?
C2 N1 Ru1 . . 125.7(11) ?
C1 N2 C8 . . 115.6(14) ?
C1 N2 Ru2 . . 118.3(12) ?
C8 N2 Ru2 . . 124.3(11) ?
C20 N3 C21 . . 117.5(14) ?
C20 N3 Ru3 . . 118.2(11) ?
C21 N3 Ru3 . . 124.2(10) ?
C20 N4 C27 . . 116.5(14) ?
C20 N4 Ru4 . . 120.0(11) ?
C27 N4 Ru4 . . 123.5(11) ?
C14 O1 Ru1 . . 117.0(9) ?
C14 O2 Ru2 . . 116.5(10) ?
C16 O3 Ru1 . . 119.1(11) ?
C16 O4 Ru2 . . 121.4(10) ?
C18 O5 Ru1 . . 119.8(10) ?
C18 O6 Ru2 . . 118.8(10) ?
C33 O7 Ru3 . . 119.8(10) ?
C33 O8 Ru4 . . 118.1(10) ?
C35 O9 Ru3 . . 120.9(10) ?
C35 O10 Ru4 . . 120.0(11) ?
C37 O11 Ru3 . . 118.7(10) ?
C37 O12 Ru4 . . 118.8(10) ?
O5 Ru1 N1 . . 87.1(5) ?
O5 Ru1 O1 . . 178.6(4) ?
N1 Ru1 O1 . . 93.2(5) ?
O5 Ru1 O3 . . 88.9(4) ?
N1 Ru1 O3 . . 175.8(5) ?
O1 Ru1 O3 . . 90.8(4) ?
O5 Ru1 Ru2 . . 89.7(3) ?
N1 Ru1 Ru2 . . 90.3(4) ?
O1 Ru1 Ru2 . . 88.9(3) ?
O3 Ru1 Ru2 . . 88.6(3) ?
O5 Ru1 Cl2 . 1_565 88.5(3) ?
N1 Ru1 Cl2 . 1_565 96.7(4) ?
O1 Ru1 Cl2 . 1_565 92.8(3) ?
O3 Ru1 Cl2 . 1_565 84.2(3) ?
Ru2 Ru1 Cl2 . 1_565 172.64(12) ?
N2 Ru2 O4 . . 178.4(5) ?
N2 Ru2 O2 . . 89.5(5) ?
O4 Ru2 O2 . . 89.1(4) ?
N2 Ru2 O6 . . 91.4(5) ?
O4 Ru2 O6 . . 90.0(5) ?
O2 Ru2 O6 . . 178.2(5) ?
N2 Ru2 Ru1 . . 90.3(4) ?
O4 Ru2 Ru1 . . 88.8(3) ?
O2 Ru2 Ru1 . . 90.2(3) ?
O6 Ru2 Ru1 . . 88.3(3) ?
N2 Ru2 Cl1 . . 99.0(4) ?
O4 Ru2 Cl1 . . 81.9(3) ?
O2 Ru2 Cl1 . . 94.0(3) ?
O6 Ru2 Cl1 . . 87.4(3) ?
Ru1 Ru2 Cl1 . . 169.82(12) ?
N3 Ru3 O7 . . 91.4(4) ?
N3 Ru3 O11 . . 88.6(5) ?
O7 Ru3 O11 . . 178.1(4) ?
N3 Ru3 O9 . . 177.8(4) ?
O7 Ru3 O9 . . 90.8(4) ?
O11 Ru3 O9 . . 89.2(4) ?
N3 Ru3 Ru4 . . 90.8(4) ?
O7 Ru3 Ru4 . . 88.6(3) ?
O11 Ru3 Ru4 . . 89.5(3) ?
O9 Ru3 Ru4 . . 88.8(3) ?
N3 Ru3 Cl1 . . 97.3(4) ?
O7 Ru3 Cl1 . . 91.4(3) ?
O11 Ru3 Cl1 . . 90.5(3) ?
O9 Ru3 Cl1 . . 83.1(3) ?
Ru4 Ru3 Cl1 . . 171.92(13) ?
N4 Ru4 O12 . . 89.4(5) ?
N4 Ru4 O8 . . 90.9(5) ?
O12 Ru4 O8 . . 179.2(4) ?
N4 Ru4 O10 . . 178.6(5) ?
O12 Ru4 O10 . . 90.4(4) ?
O8 Ru4 O10 . . 89.3(4) ?
N4 Ru4 Ru3 . . 89.8(4) ?
O12 Ru4 Ru3 . . 89.3(3) ?
O8 Ru4 Ru3 . . 89.9(3) ?
O10 Ru4 Ru3 . . 88.8(3) ?
N4 Ru4 Cl2 . . 96.5(4) ?
O12 Ru4 Cl2 . . 86.4(3) ?
O8 Ru4 Cl2 . . 94.3(3) ?
O10 Ru4 Cl2 . . 84.9(3) ?
Ru3 Ru4 Cl2 . . 172.39(11) ?
Cl3 C39 Cl4 . . 111.1(11) ?
Cl6 C40 Cl5 . . 109.8(12) ?
Cl7 C41 Cl8 . . 111.1(10) ?
Cl10 C42 Cl9 . . 112.6(11) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C2 C3 C4 . . . . -2.(3) ?
N1 C2 C3 C4 . . . . 178.2(16) ?
C2 C3 C4 C5 . . . . 1.(3) ?
C3 C4 C5 C6 . . . . 0.(3) ?
C3 C4 C5 F1 . . . . -178.2(14) ?
C4 C5 C6 C7 . . . . 0.(3) ?
F1 C5 C6 C7 . . . . 178.2(13) ?
C5 C6 C7 C2 . . . . -1.(2) ?
C3 C2 C7 C6 . . . . 2.(2) ?
N1 C2 C7 C6 . . . . -178.1(14) ?
C13 C8 C9 C10 . . . . -1.(3) ?
N2 C8 C9 C10 . . . . 178.3(17) ?
C8 C9 C10 C11 . . . . -2.(3) ?
C9 C10 C11 F2 . . . . 179.9(19) ?
C9 C10 C11 C12 . . . . 5.(4) ?
C10 C11 C12 C13 . . . . -5.(4) ?
F2 C11 C12 C13 . . . . -179.8(18) ?
C9 C8 C13 C12 . . . . 1.(3) ?
N2 C8 C13 C12 . . . . -178.4(18) ?
C11 C12 C13 C8 . . . . 2.(3) ?
C26 C21 C22 C23 . . . . -3.(3) ?
N3 C21 C22 C23 . . . . 177.8(15) ?
C21 C22 C23 C24 . . . . 0.(3) ?
C22 C23 C24 C25 . . . . 1.(3) ?
C22 C23 C24 F3 . . . . 178.5(16) ?
C23 C24 C25 C26 . . . . -1.(3) ?
F3 C24 C25 C26 . . . . -178.0(15) ?
C22 C21 C26 C25 . . . . 3.(3) ?
N3 C21 C26 C25 . . . . -177.2(14) ?
C24 C25 C26 C21 . . . . -2.(3) ?
C32 C27 C28 C29 . . . . -5.(2) ?
N4 C27 C28 C29 . . . . -178.0(15) ?
C27 C28 C29 C30 . . . . 1.(3) ?
C28 C29 C30 C31 . . . . 4.(3) ?
C28 C29 C30 F4 . . . . 176.6(15) ?
C29 C30 C31 C32 . . . . -4.(3) ?
F4 C30 C31 C32 . . . . -176.5(14) ?
C30 C31 C32 C27 . . . . -1.(3) ?
N4 C27 C32 C31 . . . . 177.8(15) ?
C28 C27 C32 C31 . . . . 5.(3) ?
N2 C1 N1 C2 . . . . 165.4(14) ?
N2 C1 N1 Ru1 . . . . -9.(2) ?
C3 C2 N1 C1 . . . . -60.(2) ?
C7 C2 N1 C1 . . . . 120.3(17) ?
C3 C2 N1 Ru1 . . . . 113.6(16) ?
C7 C2 N1 Ru1 . . . . -66.3(19) ?
N1 C1 N2 C8 . . . . 165.5(15) ?
N1 C1 N2 Ru2 . . . . 0.(2) ?
C13 C8 N2 C1 . . . . -52.(2) ?
C9 C8 N2 C1 . . . . 128.1(18) ?
C13 C8 N2 Ru2 . . . . 112.4(16) ?
C9 C8 N2 Ru2 . . . . -67.(2) ?
N4 C20 N3 C21 . . . . -176.5(13) ?
N4 C20 N3 Ru3 . . . . 1.4(18) ?
C26 C21 N3 C20 . . . . 60.(2) ?
C22 C21 N3 C20 . . . . -120.3(16) ?
C26 C21 N3 Ru3 . . . . -117.3(15) ?
C22 C21 N3 Ru3 . . . . 62.0(17) ?
N3 C20 N4 C27 . . . . -176.8(13) ?
N3 C20 N4 Ru4 . . . . 2.0(19) ?
C32 C27 N4 C20 . . . . 125.1(17) ?
C28 C27 N4 C20 . . . . -62.1(19) ?
C32 C27 N4 Ru4 . . . . -53.7(19) ?
C28 C27 N4 Ru4 . . . . 119.0(15) ?
O2 C14 O1 Ru1 . . . . 1.(2) ?
C15 C14 O1 Ru1 . . . . 179.8(11) ?
O1 C14 O2 Ru2 . . . . -6.(2) ?
C15 C14 O2 Ru2 . . . . 175.5(10) ?
O4 C16 O3 Ru1 . . . . -3.0(19) ?
C17 C16 O3 Ru1 . . . . 177.0(10) ?
O3 C16 O4 Ru2 . . . . 0.(2) ?
C17 C16 O4 Ru2 . . . . -179.9(10) ?
O6 C18 O5 Ru1 . . . . -5.(2) ?
C19 C18 O5 Ru1 . . . . 177.5(12) ?
O5 C18 O6 Ru2 . . . . 1.(2) ?
C19 C18 O6 Ru2 . . . . 178.3(12) ?
O8 C33 O7 Ru3 . . . . 2.(2) ?
C34 C33 O7 Ru3 . . . . -174.7(12) ?
O7 C33 O8 Ru4 . . . . 1.(2) ?
C34 C33 O8 Ru4 . . . . 177.6(13) ?
O10 C35 O9 Ru3 . . . . 0.(2) ?
C36 C35 O9 Ru3 . . . . -177.6(12) ?
O9 C35 O10 Ru4 . . . . 1.(2) ?
C36 C35 O10 Ru4 . . . . 178.8(12) ?
O12 C37 O11 Ru3 . . . . -2.(2) ?
C38 C37 O11 Ru3 . . . . -176.1(12) ?
O11 C37 O12 Ru4 . . . . 5.(2) ?
C38 C37 O12 Ru4 . . . . 178.8(12) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C17 H17A F3 . 0.98 2.59 3.418(19) 142.4 ?
C17 H17B F4 1_565 0.98 2.60 3.321(19) 130.5 ?
C17 H17C Cl5 . 0.98 2.99 3.719(17) 132.5 ?
C19 H19B Cl4 . 0.98 2.97 3.67(2) 128.8 ?
C29 H29 Cl8 1_545 0.95 2.96 3.519(19) 119.0 ?
C36 H36A Cl8 1_445 0.98 2.84 3.51(2) 126.3 ?
C36 H36C F1 1_545 0.98 2.61 3.24(2) 122.0 ?
C39 H39A Cl1 . 0.99 2.80 3.57(2) 135.6 ?
C39 H39A O4 . 0.99 2.64 3.41(2) 135.5 ?
C40 H40A Cl7 1_455 0.99 2.83 3.57(2) 131.4 ?
C40 H40B O3 . 0.99 2.55 3.42(2) 146.0 ?
C41 H41A Cl2 1_665 0.99 2.74 3.707(18) 167.1 ?
C41 H41B F4 1_565 0.99 2.57 3.35(2) 134.7 ?
C42 H42A O6 1_655 0.99 2.64 3.28(2) 122.1 ?
C42 H42B Cl1 1_655 0.99 2.90 3.71(2) 139.2 ?
C42 H42B O9 1_655 0.99 2.47 3.37(2) 150.9 ?



# start Validation Reply Form
_vrf_PLAT026_1_03324             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 39% Check 
RESPONSE: The best available single crystal was very small and weakly 
diffracting
;
_vrf_PLAT342_1_03324             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.026 Ang. 
RESPONSE: The asymmetric unit is quite large and displays a high 
degree of disorder
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2_Bis
_database_code_depnum_ccdc_archive 'CCDC 2122431'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cl F4 N4 O7 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         872.17
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.612(2)
_cell_length_b                   14.755(2)
_cell_length_c                   17.022(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3418.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4052
_cell_measurement_theta_max      21.2343
_cell_measurement_theta_min      2.3606

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1740

_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            9101
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.1565
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             4650
_reflns_number_gt                2447
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2056
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2402
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.071
_refine_ls_number_reflns         4650
_refine_ls_number_parameters     357
_refine_ls_number_restraints     204
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+110.8855P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.077
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 706 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(10)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        ?
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.471(3) 0.674(2) 0.218(2) 0.052(4) Uani d U . . 1 . .
C C2 0.504(3) 0.714(2) 0.1405(18) 0.052(4) Uani d . . . 1 . .
H H2A 0.492216 0.778574 0.141253 0.077000 Uiso calc U . R 1 . .
H H2B 0.467047 0.687438 0.098410 0.077000 Uiso calc U . R 1 . .
H H2C 0.572497 0.703012 0.132888 0.077000 Uiso calc U . R 1 . .
C C3 0.572(3) 0.479(2) 0.332(2) 0.052(4) Uani d U . . 1 . .
C C4 0.654(3) 0.412(2) 0.314(2) 0.052(4) Uani d . . . 1 . .
H H4A 0.642119 0.356741 0.341323 0.077000 Uiso calc U . R 1 . .
H H4B 0.715537 0.437558 0.330051 0.077000 Uiso calc U . R 1 . .
H H4C 0.655278 0.400983 0.258257 0.077000 Uiso calc U . R 1 . .
C C5 0.281(3) 0.717(2) 0.365(2) 0.052(4) Uani d U . . 1 . .
H H5 0.231389 0.758910 0.372875 0.062000 Uiso calc U . R 1 . .
C C19 0.4859(17) 0.5988(17) 0.5594(10) 0.046(8) Uani d U . G 1 . .
C C24 0.4264(14) 0.6309(17) 0.6196(14) 0.068(9) Uani d U . G 1 . .
H H24 0.361258 0.645944 0.609522 0.082000 Uiso calc U . R 1 . .
C C23 0.464(2) 0.6405(17) 0.6950(12) 0.067(9) Uani d U . G 1 . .
H H23 0.424443 0.662015 0.735333 0.081000 Uiso calc U . R 1 . .
C C22 0.562(2) 0.6180(18) 0.7102(10) 0.081(11) Uani d U . G 1 . .
C C21 0.6211(15) 0.5859(17) 0.6499(14) 0.062(9) Uani d U . G 1 . .
H H21 0.686190 0.570850 0.660025 0.074000 Uiso calc U . R 1 . .
C C20 0.5832(16) 0.5763(17) 0.5745(12) 0.059(9) Uani d U . G 1 . .
H H20 0.623007 0.554778 0.534213 0.071000 Uiso calc U . R 1 . .
C C12 0.1642(13) 0.6317(18) 0.2982(12) 0.050(8) Uani d U . G 1 . .
C C13 0.1469(15) 0.6175(17) 0.2186(11) 0.056(9) Uani d U . G 1 . .
H H13 0.199461 0.612285 0.183979 0.067000 Uiso calc U . R 1 . .
C C14 0.0512(19) 0.6110(17) 0.1909(11) 0.072(10) Uani d U . G 1 . .
H H14 0.039586 0.601496 0.137683 0.086000 Uiso calc U . R 1 . .
C C15 -0.0273(13) 0.6188(18) 0.2427(16) 0.075(10) Uani d U . G 1 . .
C C16 -0.0101(15) 0.6331(18) 0.3222(15) 0.075(10) Uani d U . G 1 . .
H H16 -0.062584 0.638270 0.356853 0.090000 Uiso calc U . R 1 . .
C C17 0.0857(17) 0.6395(18) 0.3499(10) 0.062(9) Uani d U . G 1 . .
H H17 0.097291 0.649060 0.403151 0.074000 Uiso calc U . R 1 . .
C C18 0.375(3) 0.515(2) 0.485(2) 0.052(4) Uani d U . . 1 . .
H H18 0.356696 0.489631 0.532959 0.062000 Uiso calc U . R 1 . .
C C6 0.3729(19) 0.8233(12) 0.4282(13) 0.045(8) Uani d U . G 1 . .
C C7 0.4326(19) 0.8851(16) 0.3891(13) 0.065(10) Uani d U . G 1 . .
H H7 0.467071 0.867277 0.344552 0.078000 Uiso calc U . R 1 . .
C C8 0.441(2) 0.9734(14) 0.4167(17) 0.077(11) Uani d U . G 1 . .
H H8 0.480690 1.014729 0.390591 0.092000 Uiso calc U . R 1 . .
C C9 0.389(2) 1.0000(13) 0.4834(17) 0.081(12) Uani d U . G 1 . .
C C10 0.3296(19) 0.9382(18) 0.5224(12) 0.063(10) Uani d U . G 1 . .
H H10 0.295128 0.956017 0.566993 0.076000 Uiso calc U . R 1 . .
C C11 0.3214(18) 0.8499(16) 0.4948(13) 0.060(9) Uani d U . G 1 . .
H H11 0.281508 0.808564 0.520956 0.072000 Uiso calc U . R 1 . .
C C25 0.2698(16) 0.4095(13) 0.4275(15) 0.051(9) Uani d U . G 1 . .
C C26 0.1743(18) 0.4130(13) 0.3987(14) 0.062(10) Uani d U . G 1 . .
H H26 0.152957 0.463646 0.371087 0.074000 Uiso calc U . R 1 . .
C C27 0.1107(15) 0.3406(17) 0.4112(15) 0.060(9) Uani d U . G 1 . .
H H27 0.046860 0.342966 0.391922 0.072000 Uiso calc U . R 1 . .
C C28 0.1427(19) 0.2649(14) 0.4524(15) 0.065(10) Uani d U . G 1 . .
C C29 0.238(2) 0.2614(13) 0.4812(15) 0.068(11) Uani d U . G 1 . .
H H29 0.259511 0.210725 0.508839 0.082000 Uiso calc U . R 1 . .
C C30 0.3017(15) 0.3337(16) 0.4687(15) 0.062(10) Uani d U . G 1 . .
H H30 0.365610 0.331405 0.488005 0.074000 Uiso calc U . R 1 . .
Cl Cl1 0.6033(7) 0.7480(7) 0.4448(6) 0.059(3) Uani d . . . 1 . .
F F1 0.390(2) 1.0824(15) 0.5173(19) 0.119(12) Uani d . . . 1 . .
F F2 -0.119(2) 0.6172(19) 0.2119(16) 0.109(10) Uani d . . . 1 . .
F F3 0.601(2) 0.629(2) 0.7820(13) 0.103(10) Uani d . . . 1 . .
F F4 0.084(2) 0.1941(17) 0.4650(14) 0.090(9) Uani d . . . 1 . .
N N1 0.373(2) 0.7345(18) 0.3920(14) 0.047(7) Uani d U . . 1 . .
N N2 0.262(2) 0.639(2) 0.3274(14) 0.046(7) Uani d U . . 1 . .
N N3 0.441(2) 0.583(2) 0.4836(17) 0.052(8) Uani d U . . 1 . .
N N4 0.335(2) 0.4844(18) 0.4201(18) 0.045(8) Uani d U . . 1 . .
O O1 0.5120(18) 0.7024(17) 0.2807(14) 0.054(7) Uani d U . . 1 . .
O O2 0.4110(18) 0.6080(17) 0.2136(14) 0.056(7) Uani d U . . 1 . .
O O3 0.5868(19) 0.5545(17) 0.3677(15) 0.062(7) Uani d U . . 1 . .
O O4 0.486(2) 0.4555(16) 0.3072(14) 0.061(7) Uani d U . . 1 . .
O O5 0.2853(18) 0.4436(19) 0.2403(14) 0.058(8) Uani d . . . 1 . .
O O6 0.319(2) 0.451(2) 0.0766(17) 0.093(10) Uani d . . . 1 . .
O O7 0.273(2) 0.260(2) 0.235(2) 0.097(12) Uani d . . . 1 . .
Ru Ru1 0.4770(2) 0.6440(2) 0.38430(18) 0.0433(8) Uani d . . . 1 . .
Ru Ru2 0.3709(2) 0.5473(2) 0.31794(18) 0.0458(8) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.27(4) ?
C1 O1 . 1.28(4) ?
C1 C2 . 1.52(4) ?
C2 H2A . 0.960000 ?
C2 H2B . 0.960000 ?
C2 H2C . 0.960000 ?
C3 O3 . 1.28(4) ?
C3 O4 . 1.29(4) ?
C3 C4 . 1.52(4) ?
C4 H4A . 0.960000 ?
C4 H4B . 0.960000 ?
C4 H4C . 0.960000 ?
C5 N2 . 1.34(4) ?
C5 N1 . 1.35(5) ?
C5 H5 . 0.930000 ?
C19 C24 . 1.390000 ?
C19 C20 . 1.390000 ?
C19 N3 . 1.45(3) ?
C24 C23 . 1.390000 ?
C24 H24 . 0.930000 ?
C23 C22 . 1.390000 ?
C23 H23 . 0.930000 ?
C22 F3 . 1.34(3) ?
C22 C21 . 1.390000 ?
C21 C20 . 1.390000 ?
C21 H21 . 0.930000 ?
C20 H20 . 0.930000 ?
C12 C13 . 1.390000 ?
C12 C17 . 1.390000 ?
C12 N2 . 1.43(3) ?
C13 C14 . 1.390000 ?
C13 H13 . 0.930000 ?
C14 C15 . 1.390000 ?
C14 H14 . 0.930000 ?
C15 F2 . 1.35(3) ?
C15 C16 . 1.390000 ?
C16 C17 . 1.390000 ?
C16 H16 . 0.930000 ?
C17 H17 . 0.930000 ?
C18 N4 . 1.31(4) ?
C18 N3 . 1.34(4) ?
C18 H18 . 0.930000 ?
C6 C7 . 1.390000 ?
C6 C11 . 1.390000 ?
C6 N1 . 1.45(3) ?
C7 C8 . 1.390000 ?
C7 H7 . 0.930000 ?
C8 C9 . 1.390000 ?
C8 H8 . 0.930000 ?
C9 F1 . 1.35(3) ?
C9 C10 . 1.390000 ?
C10 C11 . 1.390000 ?
C10 H10 . 0.930000 ?
C11 H11 . 0.930000 ?
C25 C26 . 1.390000 ?
C25 C30 . 1.390000 ?
C25 N4 . 1.42(3) ?
C26 C27 . 1.390000 ?
C26 H26 . 0.930000 ?
C27 C28 . 1.390000 ?
C27 H27 . 0.930000 ?
C28 F4 . 1.33(3) ?
C28 C29 . 1.390000 ?
C29 C30 . 1.390000 ?
C29 H29 . 0.930000 ?
C30 H30 . 0.930000 ?
Cl1 Ru1 . 2.524(10) ?
N1 Ru1 . 1.95(3) ?
N2 Ru2 . 2.01(3) ?
N3 Ru1 . 1.98(3) ?
N4 Ru2 . 2.03(3) ?
O1 Ru1 . 2.02(2) ?
O2 Ru2 . 2.06(3) ?
O3 Ru1 . 2.01(3) ?
O4 Ru2 . 2.08(3) ?
O5 Ru2 . 2.33(2) ?
Ru1 Ru2 . 2.324(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O1 . . 126.(4) ?
O2 C1 C2 . . 116.(3) ?
O1 C1 C2 . . 118.(4) ?
C1 C2 H2A . . 109.500000 ?
C1 C2 H2B . . 109.500000 ?
H2A C2 H2B . . 109.500000 ?
C1 C2 H2C . . 109.500000 ?
H2A C2 H2C . . 109.500000 ?
H2B C2 H2C . . 109.500000 ?
O3 C3 O4 . . 122.(3) ?
O3 C3 C4 . . 123.(4) ?
O4 C3 C4 . . 115.(3) ?
C3 C4 H4A . . 109.500000 ?
C3 C4 H4B . . 109.500000 ?
H4A C4 H4B . . 109.500000 ?
C3 C4 H4C . . 109.500000 ?
H4A C4 H4C . . 109.500000 ?
H4B C4 H4C . . 109.500000 ?
N2 C5 N1 . . 120.(3) ?
N2 C5 H5 . . 119.900000 ?
N1 C5 H5 . . 119.900000 ?
C24 C19 C20 . . 120.000000 ?
C24 C19 N3 . . 117.8(19) ?
C20 C19 N3 . . 122.0(19) ?
C23 C24 C19 . . 120.000000 ?
C23 C24 H24 . . 120.000000 ?
C19 C24 H24 . . 120.000000 ?
C24 C23 C22 . . 120.000000 ?
C24 C23 H23 . . 120.000000 ?
C22 C23 H23 . . 120.000000 ?
F3 C22 C21 . . 119.(2) ?
F3 C22 C23 . . 121.(2) ?
C21 C22 C23 . . 120.000000 ?
C22 C21 C20 . . 120.000000 ?
C22 C21 H21 . . 120.000000 ?
C20 C21 H21 . . 120.000000 ?
C21 C20 C19 . . 120.000000 ?
C21 C20 H20 . . 120.000000 ?
C19 C20 H20 . . 120.000000 ?
C13 C12 C17 . . 120.000000 ?
C13 C12 N2 . . 120.6(18) ?
C17 C12 N2 . . 119.4(18) ?
C12 C13 C14 . . 120.000000 ?
C12 C13 H13 . . 120.000000 ?
C14 C13 H13 . . 120.000000 ?
C13 C14 C15 . . 120.000000 ?
C13 C14 H14 . . 120.000000 ?
C15 C14 H14 . . 120.000000 ?
F2 C15 C14 . . 117.(2) ?
F2 C15 C16 . . 122.(2) ?
C14 C15 C16 . . 120.000000 ?
C15 C16 C17 . . 120.000000 ?
C15 C16 H16 . . 120.000000 ?
C17 C16 H16 . . 120.000000 ?
C16 C17 C12 . . 120.000000 ?
C16 C17 H17 . . 120.000000 ?
C12 C17 H17 . . 120.000000 ?
N4 C18 N3 . . 121.(4) ?
N4 C18 H18 . . 119.500000 ?
N3 C18 H18 . . 119.500000 ?
C7 C6 C11 . . 120.000000 ?
C7 C6 N1 . . 112.9(19) ?
C11 C6 N1 . . 127.1(19) ?
C6 C7 C8 . . 120.000000 ?
C6 C7 H7 . . 120.000000 ?
C8 C7 H7 . . 120.000000 ?
C9 C8 C7 . . 120.000000 ?
C9 C8 H8 . . 120.000000 ?
C7 C8 H8 . . 120.000000 ?
F1 C9 C8 . . 127.(2) ?
F1 C9 C10 . . 113.(2) ?
C8 C9 C10 . . 120.000000 ?
C11 C10 C9 . . 120.000000 ?
C11 C10 H10 . . 120.000000 ?
C9 C10 H10 . . 120.000000 ?
C10 C11 C6 . . 120.000000 ?
C10 C11 H11 . . 120.000000 ?
C6 C11 H11 . . 120.000000 ?
C26 C25 C30 . . 120.000000 ?
C26 C25 N4 . . 121.6(18) ?
C30 C25 N4 . . 118.3(19) ?
C27 C26 C25 . . 120.000000 ?
C27 C26 H26 . . 120.000000 ?
C25 C26 H26 . . 120.000000 ?
C26 C27 C28 . . 120.000000 ?
C26 C27 H27 . . 120.000000 ?
C28 C27 H27 . . 120.000000 ?
F4 C28 C29 . . 118.(2) ?
F4 C28 C27 . . 122.(2) ?
C29 C28 C27 . . 120.000000 ?
C30 C29 C28 . . 120.000000 ?
C30 C29 H29 . . 120.000000 ?
C28 C29 H29 . . 120.000000 ?
C29 C30 C25 . . 120.000000 ?
C29 C30 H30 . . 120.000000 ?
C25 C30 H30 . . 120.000000 ?
C5 N1 C6 . . 109.(3) ?
C5 N1 Ru1 . . 121.(2) ?
C6 N1 Ru1 . . 130.(2) ?
C5 N2 C12 . . 114.(3) ?
C5 N2 Ru2 . . 118.(2) ?
C12 N2 Ru2 . . 128.(2) ?
C18 N3 C19 . . 113.(3) ?
C18 N3 Ru1 . . 122.(2) ?
C19 N3 Ru1 . . 125.(2) ?
C18 N4 C25 . . 117.(3) ?
C18 N4 Ru2 . . 118.(3) ?
C25 N4 Ru2 . . 125.(2) ?
C1 O1 Ru1 . . 119.(2) ?
C1 O2 Ru2 . . 117.(2) ?
C3 O3 Ru1 . . 121.(2) ?
C3 O4 Ru2 . . 119.(2) ?
N1 Ru1 N3 . . 94.3(11) ?
N1 Ru1 O3 . . 175.4(11) ?
N3 Ru1 O3 . . 90.3(11) ?
N1 Ru1 O1 . . 86.4(10) ?
N3 Ru1 O1 . . 177.7(11) ?
O3 Ru1 O1 . . 89.0(10) ?
N1 Ru1 Ru2 . . 90.1(8) ?
N3 Ru1 Ru2 . . 88.7(8) ?
O3 Ru1 Ru2 . . 89.4(7) ?
O1 Ru1 Ru2 . . 89.1(7) ?
N1 Ru1 Cl1 . . 92.9(9) ?
N3 Ru1 Cl1 . . 95.8(8) ?
O3 Ru1 Cl1 . . 87.2(7) ?
O1 Ru1 Cl1 . . 86.3(7) ?
Ru2 Ru1 Cl1 . . 174.4(3) ?
N2 Ru2 N4 . . 93.5(10) ?
N2 Ru2 O2 . . 88.4(10) ?
N4 Ru2 O2 . . 178.1(11) ?
N2 Ru2 O4 . . 178.3(12) ?
N4 Ru2 O4 . . 87.7(10) ?
O2 Ru2 O4 . . 90.4(9) ?
N2 Ru2 Ru1 . . 90.3(8) ?
N4 Ru2 Ru1 . . 90.8(8) ?
O2 Ru2 Ru1 . . 89.3(7) ?
O4 Ru2 Ru1 . . 88.5(7) ?
N2 Ru2 O5 . . 96.9(10) ?
N4 Ru2 O5 . . 93.8(11) ?
O2 Ru2 O5 . . 85.9(10) ?
O4 Ru2 O5 . . 84.2(9) ?
Ru1 Ru2 O5 . . 171.3(7) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C20 C19 C24 C23 . . . . 0.000000 ?
N3 C19 C24 C23 . . . . 175.(3) ?
C19 C24 C23 C22 . . . . 0.000000 ?
C24 C23 C22 F3 . . . . 178.(3) ?
C24 C23 C22 C21 . . . . 0.000000 ?
F3 C22 C21 C20 . . . . -178.(3) ?
C23 C22 C21 C20 . . . . 0.000000 ?
C22 C21 C20 C19 . . . . 0.000000 ?
C24 C19 C20 C21 . . . . 0.000000 ?
N3 C19 C20 C21 . . . . -175.(3) ?
C17 C12 C13 C14 . . . . 0.000000 ?
N2 C12 C13 C14 . . . . -180.(3) ?
C12 C13 C14 C15 . . . . 0.000000 ?
C13 C14 C15 F2 . . . . 176.(3) ?
C13 C14 C15 C16 . . . . 0.000000 ?
F2 C15 C16 C17 . . . . -176.(3) ?
C14 C15 C16 C17 . . . . 0.000000 ?
C15 C16 C17 C12 . . . . 0.000000 ?
C13 C12 C17 C16 . . . . 0.000000 ?
N2 C12 C17 C16 . . . . 180.(3) ?
C11 C6 C7 C8 . . . . 0.000000 ?
N1 C6 C7 C8 . . . . -180.(3) ?
C6 C7 C8 C9 . . . . 0.000000 ?
C7 C8 C9 F1 . . . . 180.(3) ?
C7 C8 C9 C10 . . . . 0.000000 ?
F1 C9 C10 C11 . . . . -180.(3) ?
C8 C9 C10 C11 . . . . 0.000000 ?
C9 C10 C11 C6 . . . . 0.000000 ?
C7 C6 C11 C10 . . . . 0.000000 ?
N1 C6 C11 C10 . . . . 180.(3) ?
C30 C25 C26 C27 . . . . 0.000000 ?
N4 C25 C26 C27 . . . . -176.(3) ?
C25 C26 C27 C28 . . . . 0.000000 ?
C26 C27 C28 F4 . . . . -180.(3) ?
C26 C27 C28 C29 . . . . 0.000000 ?
F4 C28 C29 C30 . . . . 180.(3) ?
C27 C28 C29 C30 . . . . 0.000000 ?
C28 C29 C30 C25 . . . . 0.000000 ?
C26 C25 C30 C29 . . . . 0.000000 ?
N4 C25 C30 C29 . . . . 176.(3) ?
N2 C5 N1 C6 . . . . 179.(3) ?
N2 C5 N1 Ru1 . . . . -5.(5) ?
C7 C6 N1 C5 . . . . -116.(3) ?
C11 C6 N1 C5 . . . . 64.(3) ?
C7 C6 N1 Ru1 . . . . 68.(3) ?
C11 C6 N1 Ru1 . . . . -112.(3) ?
N1 C5 N2 C12 . . . . -176.(3) ?
N1 C5 N2 Ru2 . . . . 4.(4) ?
C13 C12 N2 C5 . . . . 122.(3) ?
C17 C12 N2 C5 . . . . -57.(3) ?
C13 C12 N2 Ru2 . . . . -58.(3) ?
C17 C12 N2 Ru2 . . . . 122.7(19) ?
N4 C18 N3 C19 . . . . -172.(3) ?
N4 C18 N3 Ru1 . . . . 3.(5) ?
C24 C19 N3 C18 . . . . -66.(3) ?
C20 C19 N3 C18 . . . . 109.(3) ?
C24 C19 N3 Ru1 . . . . 119.(2) ?
C20 C19 N3 Ru1 . . . . -66.(3) ?
N3 C18 N4 C25 . . . . 177.(3) ?
N3 C18 N4 Ru2 . . . . -4.(5) ?
C26 C25 N4 C18 . . . . 125.(3) ?
C30 C25 N4 C18 . . . . -51.(3) ?
C26 C25 N4 Ru2 . . . . -55.(3) ?
C30 C25 N4 Ru2 . . . . 128.9(18) ?
O2 C1 O1 Ru1 . . . . -2.(5) ?
C2 C1 O1 Ru1 . . . . -176.(2) ?
O1 C1 O2 Ru2 . . . . 3.(5) ?
C2 C1 O2 Ru2 . . . . 177.(2) ?
O4 C3 O3 Ru1 . . . . -2.(5) ?
C4 C3 O3 Ru1 . . . . 176.(3) ?
O3 C3 O4 Ru2 . . . . 5.(5) ?
C4 C3 O4 Ru2 . . . . -173.(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C18 H18 O6 2_565 0.93 2.65 3.10(5) 110.4 ?
C11 H11 Cl1 4_466 0.93 2.63 3.46(2) 148.5 ?
C29 H29 F1 1_545 0.93 2.60 3.41(3) 145.9 ?




# start Validation Reply Form
_vrf_THETM01_2_Bis               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The best available crystal diffracted very weakly and data
were cut off at the diffraction limit (0.90 Ang)
;
_vrf_PLAT306_2_Bis               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O6 Check 
RESPONSE: This atom belongs to a interstitial water molecule. Its 
hydrogen atoms are not involved in hydrogen bonds and could not be
located in the electron density map
;
_vrf_PLAT342_2_Bis               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03308 Ang. 
RESPONSE: The asymmetric unit displays a high degree of disorder
;
_vrf_PLAT430_2_Bis               
;
PROBLEM: Short Inter D...A Contact O5 ..O7 . 2.72 Ang. 
RESPONSE: These atoms display a high degree of disorder
;
# end Validation Reply Form
####################################################################### 
# 
# 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_6_03201
_database_code_depnum_ccdc_archive 'CCDC 2122435'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2022-05-08 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25.50 H35 Cl3 F2 N3 O6 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         826.05

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.3249(5)
_cell_length_b                   13.3413(3)
_cell_length_c                   27.2352(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.3830(10)
_cell_angle_gamma                90
_cell_volume                     7019.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      2.368
_cell_measurement_theta_max      23.755
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.033
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312

_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs

_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            119326
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;
;

_reflns_number_total             6402
_reflns_number_gt                5266
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1668
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.055
_refine_ls_number_reflns         6402
_refine_ls_number_parameters     379
_refine_ls_number_restraints     212
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+105.3818P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.666
_refine_diff_density_min         -2.776
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3497(4) 0.5286(5) 0.5742(3) 0.0439(16) Uani d . . . 1.000000 . .
H H1 0.343638 0.551740 0.542211 0.053000 Uiso calc U . R 1.000000 . .
C C2A 0.4196(4) 0.4051(6) 0.5413(2) 0.0424(12) Uani d U P DG 0.767(12) A 1
C C3A 0.3790(3) 0.3823(7) 0.4999(3) 0.058(3) Uani d U P G 0.767(12) A 1
H H3A 0.331765 0.395513 0.499656 0.069000 Uiso calc U P R 0.767(12) A 1
C C4A 0.4090(4) 0.3397(8) 0.4590(2) 0.074(3) Uani d U P G 0.767(12) A 1
H H4A 0.381870 0.324425 0.431374 0.089000 Uiso calc U P R 0.767(12) A 1
C C5A 0.4797(5) 0.3199(8) 0.4594(2) 0.069(3) Uani d U P DG 0.767(12) A 1
C C6A 0.5203(3) 0.3427(7) 0.5007(3) 0.055(2) Uani d U P G 0.767(12) A 1
H H6A 0.567531 0.329409 0.501024 0.066000 Uiso calc U P R 0.767(12) A 1
C C7A 0.4903(4) 0.3853(7) 0.5417(2) 0.045(2) Uani d U P G 0.767(12) A 1
H H7A 0.517427 0.400498 0.569306 0.054000 Uiso calc U P R 0.767(12) A 1
C C2B 0.4090(14) 0.393(2) 0.5408(7) 0.0424(12) Uani d U P DG 0.233(12) A 2
C C3B 0.3615(11) 0.336(2) 0.5137(9) 0.058(3) Uani d U P G 0.233(12) A 2
H H3B 0.315293 0.334433 0.522309 0.069000 Uiso calc U P R 0.233(12) A 2
C C4B 0.3832(14) 0.281(2) 0.4735(9) 0.074(3) Uani d U P G 0.233(12) A 2
H H4B 0.351501 0.242509 0.455335 0.089000 Uiso calc U P R 0.233(12) A 2
C C5B 0.4524(16) 0.282(2) 0.4606(9) 0.069(3) Uani d U P DG 0.233(12) A 2
C C6B 0.4998(12) 0.339(2) 0.4878(10) 0.055(2) Uani d U P G 0.233(12) A 2
H H6B 0.546047 0.340554 0.479109 0.066000 Uiso calc U P R 0.233(12) A 2
C C7B 0.4781(13) 0.394(2) 0.5279(10) 0.045(2) Uani d U P G 0.233(12) A 2
H H7B 0.509840 0.432479 0.546082 0.054000 Uiso calc U P R 0.233(12) A 2
C C8 0.2790(4) 0.6610(6) 0.5956(3) 0.0424(12) Uani d . . . 1.000000 . .
C C9 0.3096(5) 0.7439(6) 0.5761(3) 0.053(2) Uani d . . . 1.000000 . .
H H9 0.357484 0.746561 0.573559 0.064000 Uiso calc U . R 1.000000 . .
C C10 0.2690(5) 0.8249(7) 0.5598(3) 0.065(2) Uani d . . . 1.000000 . .
H H10 0.289039 0.880804 0.545548 0.078000 Uiso calc U . R 1.000000 . .
C C11 0.2003(5) 0.8197(7) 0.5654(3) 0.058(2) Uani d . . . 1.000000 . .
C C12 0.1679(5) 0.7380(7) 0.5852(3) 0.063(2) Uani d . . . 1.000000 . .
H H12 0.120094 0.737061 0.588512 0.075000 Uiso calc U . R 1.000000 . .
C C13 0.2077(4) 0.6581(7) 0.5998(3) 0.053(2) Uani d . . . 1.000000 . .
H H13 0.186707 0.601471 0.612624 0.064000 Uiso calc U . R 1.000000 . .
C C14 0.4796(4) 0.5665(5) 0.6775(3) 0.0386(16) Uani d . . . 1.000000 . .
C C15 0.5441(4) 0.6259(6) 0.6838(3) 0.052(2) Uani d . . . 1.000000 . .
H H15A 0.533595 0.689328 0.698542 0.078000 Uiso calc U . R 1.000000 . .
H H15B 0.564187 0.636889 0.652349 0.078000 Uiso calc U . R 1.000000 . .
H H15C 0.576346 0.590055 0.704639 0.078000 Uiso calc U . R 1.000000 . .
C C16 0.3765(3) 0.3897(5) 0.7562(2) 0.0346(15) Uani d . . . 1.000000 . .
C C17 0.3799(4) 0.3449(6) 0.8069(3) 0.0426(17) Uani d . . . 1.000000 . .
H H17A 0.376016 0.397263 0.830912 0.064000 Uiso calc U . R 1.000000 . .
H H17B 0.423282 0.310858 0.811780 0.064000 Uiso calc U . R 1.000000 . .
H H17C 0.342612 0.298159 0.810466 0.064000 Uiso calc U . R 1.000000 . .
C C18 0.2501(4) 0.3577(6) 0.6551(3) 0.0417(16) Uani d . . . 1.000000 . .
C C19 0.1855(4) 0.2952(7) 0.6513(4) 0.068(3) Uani d . . . 1.000000 . .
H H19A 0.146948 0.337011 0.641921 0.102000 Uiso calc U . R 1.000000 . .
H H19B 0.176939 0.264730 0.682521 0.102000 Uiso calc U . R 1.000000 . .
H H19C 0.191245 0.243883 0.627035 0.102000 Uiso calc U . R 1.000000 . .
C C20 0.1013(5) 0.5841(7) 0.7589(4) 0.072(3) Uani d . . . 1.000000 . .
H H20A 0.061385 0.565819 0.777824 0.087000 Uiso calc U . R 1.000000 . .
H H20B 0.107162 0.656114 0.761374 0.087000 Uiso calc U . R 1.000000 . .
C C21 0.0877(5) 0.5576(9) 0.7071(5) 0.087(3) Uani d . . . 1.000000 . .
H H21A 0.050681 0.598323 0.694073 0.131000 Uiso calc U . R 1.000000 . .
H H21B 0.074879 0.488178 0.704850 0.131000 Uiso calc U . R 1.000000 . .
H H21C 0.128666 0.568920 0.688649 0.131000 Uiso calc U . R 1.000000 . .
C C22 0.1782(5) 0.5743(7) 0.8313(4) 0.072(3) Uani d . . . 1.000000 . .
H H22A 0.140528 0.555324 0.852370 0.087000 Uiso calc U . R 1.000000 . .
H H22B 0.179556 0.646896 0.829900 0.087000 Uiso calc U . R 1.000000 . .
C C23 0.2453(6) 0.5364(9) 0.8535(4) 0.087(3) Uani d . . . 1.000000 . .
H H23A 0.253641 0.567889 0.884828 0.130000 Uiso calc U . R 1.000000 . .
H H23B 0.282527 0.552074 0.832093 0.130000 Uiso calc U . R 1.000000 . .
H H23C 0.242679 0.465102 0.857853 0.130000 Uiso calc U . R 1.000000 . .
C C24 0.1620(5) 0.4222(6) 0.7786(4) 0.066(3) Uani d . . . 1.000000 . .
H H24A 0.205571 0.396133 0.791462 0.079000 Uiso calc U . R 1.000000 . .
H H24B 0.157698 0.402180 0.744378 0.079000 Uiso calc U . R 1.000000 . .
C C25 0.1043(6) 0.3752(7) 0.8061(5) 0.085(3) Uani d . . . 1.000000 . .
H H25A 0.104558 0.304016 0.800887 0.128000 Uiso calc U . R 1.000000 . .
H H25B 0.060852 0.402376 0.794609 0.128000 Uiso calc U . R 1.000000 . .
H H25C 0.110438 0.388951 0.840545 0.128000 Uiso calc U . R 1.000000 . .
Cl Cl1 0.46295(11) 0.23765(15) 0.63033(8) 0.0576(5) Uani d . . . 1.000000 . .
Cl Cl2 0.26797(9) 0.66974(13) 0.72251(7) 0.0441(4) Uani d . . . 1.000000 . .
F F1A 0.5091(6) 0.2789(10) 0.4209(3) 0.104(4) Uani d U P D 0.767(12) A 1
F F1B 0.4721(19) 0.232(3) 0.4210(10) 0.104(4) Uani d U P D 0.233(12) A 2
F F2 0.1617(3) 0.8996(4) 0.5510(2) 0.090(2) Uani d . . . 1.000000 . .
N N1 0.3882(3) 0.4485(4) 0.5824(2) 0.0390(13) Uani d . . D 1.000000 . .
N N2 0.3200(3) 0.5764(4) 0.6097(2) 0.0371(13) Uani d . . . 1.000000 . .
N N3 0.1642(4) 0.5340(5) 0.7809(3) 0.0559(18) Uani d . . . 1.000000 . .
H H3N 0.203279 0.554759 0.761080 0.10(4) Uiso calc . . R 1.000000 . .
O O1 0.4846(2) 0.4768(4) 0.66262(19) 0.0418(11) Uani d . . . 1.000000 . .
O O2 0.4229(2) 0.6072(3) 0.68746(18) 0.0385(11) Uani d . . . 1.000000 . .
O O3 0.4038(3) 0.3412(4) 0.72206(17) 0.0405(11) Uani d . . . 1.000000 . .
O O4 0.3455(2) 0.4724(3) 0.75000(17) 0.0372(11) Uani d . . . 1.000000 . .
O O5 0.3059(2) 0.3176(4) 0.64248(18) 0.0417(11) Uani d . . . 1.000000 . .
O O6 0.2455(2) 0.4449(4) 0.67288(19) 0.0407(11) Uani d . . . 1.000000 . .
Ru Ru1 0.33351(3) 0.52787(4) 0.67975(2) 0.03031(17) Uani d . . . 1.000000 . .
Ru Ru2 0.39713(3) 0.39422(4) 0.65164(2) 0.03250(17) Uani d . . . 1.000000 . .
C C26A 0.5922(10) -0.0742(18) 0.4717(10) 0.0439(16) Uani d . P D 0.257(3) B 1
H H26A 0.577887 -0.129221 0.450506 0.053000 Uiso calc U P R 0.257(3) B 1
H H26B 0.566703 -0.082917 0.501688 0.053000 Uiso calc U P R 0.257(3) B 1
Cl Cl3A 0.5536(5) 0.0349(7) 0.4432(3) 0.0576(5) Uani d . P D 0.257(3) B 1
Cl Cl4A 0.6819(4) -0.1044(6) 0.4896(4) 0.0576(5) Uani d . P D 0.257(3) B 1
C C26B 0.6026(14) -0.1211(14) 0.4690(10) 0.0439(16) Uani d . P D 0.243(3) B 2
H H26C 0.565607 -0.156803 0.484906 0.053000 Uiso calc U P R 0.243(3) B 2
H H26D 0.622240 -0.160883 0.442963 0.053000 Uiso calc U P R 0.243(3) B 2
Cl Cl3B 0.5813(5) 0.0027(7) 0.4517(4) 0.0576(5) Uani d . P D 0.243(3) B 2
Cl Cl4B 0.6644(5) -0.0688(7) 0.5099(4) 0.0576(5) Uani d . P D 0.243(3) B 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N2 . 1.302(9) ?
C1 N1 . 1.317(9) ?
C2A C3A . 1.390000 ?
C2A C7A . 1.390000 ?
C2A N1 . 1.412(7) ?
C3A C4A . 1.390000 ?
C4A C5A . 1.390000 ?
C5A F1A . 1.323(8) ?
C5A C6A . 1.390000 ?
C6A C7A . 1.390000 ?
C2B C3B . 1.390000 ?
C2B C7B . 1.390000 ?
C2B N1 . 1.422(14) ?
C3B C4B . 1.390000 ?
C4B C5B . 1.390000 ?
C5B F1B . 1.336(17) ?
C5B C6B . 1.390000 ?
C6B C7B . 1.390000 ?
C8 C9 . 1.368(11) ?
C8 C13 . 1.387(11) ?
C8 N2 . 1.426(9) ?
C9 C10 . 1.401(12) ?
C10 C11 . 1.341(13) ?
C11 F2 . 1.354(9) ?
C11 C12 . 1.372(14) ?
C12 C13 . 1.368(11) ?
C14 O2 . 1.259(8) ?
C14 O1 . 1.267(9) ?
C14 C15 . 1.485(10) ?
C16 O3 . 1.260(8) ?
C16 O4 . 1.264(8) ?
C16 C17 . 1.505(9) ?
C18 O5 . 1.261(9) ?
C18 O6 . 1.264(9) ?
C18 C19 . 1.503(10) ?
C20 C21 . 1.471(16) ?
C20 N3 . 1.499(11) ?
C22 N3 . 1.493(13) ?
C22 C23 . 1.506(15) ?
C24 N3 . 1.493(10) ?
C24 C25 . 1.497(13) ?
Cl1 Ru2 . 2.521(2) ?
Cl2 Ru1 . 2.5718(18) ?
N1 Ru2 . 2.024(5) ?
N2 Ru1 . 2.025(6) ?
O1 Ru2 . 2.034(5) ?
O2 Ru1 . 2.033(5) ?
O3 Ru2 . 2.045(5) ?
O4 Ru1 . 2.059(5) ?
O5 Ru2 . 2.048(5) ?
O6 Ru1 . 2.033(5) ?
Ru1 Ru2 . 2.3070(7) ?
C26A Cl3A . 1.803(16) ?
C26A Cl4A . 1.834(16) ?
C26B Cl4B . 1.757(17) ?
C26B Cl3B . 1.764(17) ?
Cl3B Cl4B . 2.424(14) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 N1 . . 121.9(7) ?
C3A C2A C7A . . 120.000000 ?
C3A C2A N1 . . 119.1(5) ?
C7A C2A N1 . . 120.9(5) ?
C2A C3A C4A . . 120.000000 ?
C5A C4A C3A . . 120.000000 ?
F1A C5A C4A . . 120.8(6) ?
F1A C5A C6A . . 119.2(6) ?
C4A C5A C6A . . 120.000000 ?
C7A C6A C5A . . 120.000000 ?
C6A C7A C2A . . 120.000000 ?
C3B C2B C7B . . 120.000000 ?
C3B C2B N1 . . 121.0(17) ?
C7B C2B N1 . . 119.0(17) ?
C4B C3B C2B . . 120.000000 ?
C3B C4B C5B . . 120.000000 ?
F1B C5B C6B . . 121.(2) ?
F1B C5B C4B . . 119.(2) ?
C6B C5B C4B . . 120.000000 ?
C5B C6B C7B . . 120.000000 ?
C6B C7B C2B . . 120.000000 ?
C9 C8 C13 . . 119.6(7) ?
C9 C8 N2 . . 120.2(7) ?
C13 C8 N2 . . 120.2(7) ?
C8 C9 C10 . . 120.1(8) ?
C11 C10 C9 . . 118.2(9) ?
C10 C11 F2 . . 117.7(9) ?
C10 C11 C12 . . 123.3(8) ?
F2 C11 C12 . . 119.0(9) ?
C13 C12 C11 . . 118.2(8) ?
C12 C13 C8 . . 120.5(9) ?
O2 C14 O1 . . 123.4(6) ?
O2 C14 C15 . . 118.5(7) ?
O1 C14 C15 . . 118.1(7) ?
O3 C16 O4 . . 123.7(6) ?
O3 C16 C17 . . 117.6(6) ?
O4 C16 C17 . . 118.7(6) ?
O5 C18 O6 . . 124.3(6) ?
O5 C18 C19 . . 117.4(7) ?
O6 C18 C19 . . 118.2(7) ?
C21 C20 N3 . . 113.7(8) ?
N3 C22 C23 . . 112.5(8) ?
N3 C24 C25 . . 114.7(7) ?
C1 N1 C2A . . 116.8(6) ?
C1 N1 C2B . . 117.4(13) ?
C1 N1 Ru2 . . 118.9(5) ?
C2A N1 Ru2 . . 124.3(5) ?
C2B N1 Ru2 . . 122.3(13) ?
C1 N2 C8 . . 116.0(6) ?
C1 N2 Ru1 . . 119.5(5) ?
C8 N2 Ru1 . . 124.4(5) ?
C24 N3 C22 . . 113.8(7) ?
C24 N3 C20 . . 113.9(8) ?
C22 N3 C20 . . 109.6(7) ?
C14 O1 Ru2 . . 119.2(4) ?
C14 O2 Ru1 . . 119.6(4) ?
C16 O3 Ru2 . . 119.8(4) ?
C16 O4 Ru1 . . 118.7(4) ?
C18 O5 Ru2 . . 119.6(4) ?
C18 O6 Ru1 . . 118.1(4) ?
N2 Ru1 O2 . . 91.2(2) ?
N2 Ru1 O6 . . 89.9(2) ?
O2 Ru1 O6 . . 178.34(19) ?
N2 Ru1 O4 . . 177.5(2) ?
O2 Ru1 O4 . . 90.84(19) ?
O6 Ru1 O4 . . 88.01(19) ?
N2 Ru1 Ru2 . . 89.55(16) ?
O2 Ru1 Ru2 . . 88.77(13) ?
O6 Ru1 Ru2 . . 90.00(14) ?
O4 Ru1 Ru2 . . 88.95(13) ?
N2 Ru1 Cl2 . . 97.90(17) ?
O2 Ru1 Cl2 . . 89.79(14) ?
O6 Ru1 Cl2 . . 91.28(14) ?
O4 Ru1 Cl2 . . 83.65(14) ?
Ru2 Ru1 Cl2 . . 172.43(5) ?
N1 Ru2 O1 . . 89.7(2) ?
N1 Ru2 O3 . . 178.5(2) ?
O1 Ru2 O3 . . 90.9(2) ?
N1 Ru2 O5 . . 90.6(2) ?
O1 Ru2 O5 . . 176.71(19) ?
O3 Ru2 O5 . . 88.6(2) ?
N1 Ru2 Ru1 . . 89.89(16) ?
O1 Ru2 Ru1 . . 88.88(14) ?
O3 Ru2 Ru1 . . 88.75(13) ?
O5 Ru2 Ru1 . . 87.85(14) ?
N1 Ru2 Cl1 . . 96.58(17) ?
O1 Ru2 Cl1 . . 93.46(15) ?
O3 Ru2 Cl1 . . 84.75(14) ?
O5 Ru2 Cl1 . . 89.75(14) ?
Ru1 Ru2 Cl1 . . 173.13(6) ?
Cl3A C26A Cl4A . . 132.1(15) ?
Cl4B C26B Cl3B . . 87.0(10) ?
C26B Cl3B Cl4B . . 46.4(6) ?
C26B Cl4B Cl3B . . 46.6(6) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7A C2A C3A C4A . . . . 0.000000 ?
N1 C2A C3A C4A . . . . 179.8(8) ?
C2A C3A C4A C5A . . . . 0.000000 ?
C3A C4A C5A F1A . . . . 179.7(11) ?
C3A C4A C5A C6A . . . . 0.000000 ?
F1A C5A C6A C7A . . . . -179.7(11) ?
C4A C5A C6A C7A . . . . 0.000000 ?
C5A C6A C7A C2A . . . . 0.000000 ?
C3A C2A C7A C6A . . . . 0.000000 ?
N1 C2A C7A C6A . . . . -179.8(8) ?
C7B C2B C3B C4B . . . . 0.000000 ?
N1 C2B C3B C4B . . . . -179.(3) ?
C2B C3B C4B C5B . . . . 0.000000 ?
C3B C4B C5B F1B . . . . -178.(4) ?
C3B C4B C5B C6B . . . . 0.000000 ?
F1B C5B C6B C7B . . . . 178.(4) ?
C4B C5B C6B C7B . . . . 0.000000 ?
C5B C6B C7B C2B . . . . 0.000000 ?
C3B C2B C7B C6B . . . . 0.000000 ?
N1 C2B C7B C6B . . . . 179.(3) ?
C13 C8 C9 C10 . . . . -0.8(12) ?
N2 C8 C9 C10 . . . . 176.7(8) ?
C8 C9 C10 C11 . . . . 2.0(14) ?
C9 C10 C11 F2 . . . . 178.1(8) ?
C9 C10 C11 C12 . . . . -1.6(14) ?
C10 C11 C12 C13 . . . . 0.0(14) ?
F2 C11 C12 C13 . . . . -179.7(8) ?
C11 C12 C13 C8 . . . . 1.3(13) ?
C9 C8 C13 C12 . . . . -0.9(12) ?
N2 C8 C13 C12 . . . . -178.4(7) ?
N2 C1 N1 C2A . . . . -177.9(7) ?
N2 C1 N1 C2B . . . . 170.0(14) ?
N2 C1 N1 Ru2 . . . . 3.2(10) ?
C3A C2A N1 C1 . . . . -51.6(9) ?
C7A C2A N1 C1 . . . . 128.2(7) ?
C3A C2A N1 Ru2 . . . . 127.1(6) ?
C7A C2A N1 Ru2 . . . . -53.0(8) ?
C3B C2B N1 C1 . . . . -71.(2) ?
C7B C2B N1 C1 . . . . 109.7(17) ?
C3B C2B N1 Ru2 . . . . 95.(2) ?
C7B C2B N1 Ru2 . . . . -84.(2) ?
N1 C1 N2 C8 . . . . -179.1(7) ?
N1 C1 N2 Ru1 . . . . 0.6(10) ?
C9 C8 N2 C1 . . . . -66.1(10) ?
C13 C8 N2 C1 . . . . 111.5(8) ?
C9 C8 N2 Ru1 . . . . 114.3(7) ?
C13 C8 N2 Ru1 . . . . -68.2(9) ?
C25 C24 N3 C22 . . . . 64.4(12) ?
C25 C24 N3 C20 . . . . -62.2(12) ?
C23 C22 N3 C24 . . . . 57.9(10) ?
C23 C22 N3 C20 . . . . -173.2(8) ?
C21 C20 N3 C24 . . . . -57.6(10) ?
C21 C20 N3 C22 . . . . 173.6(8) ?
O2 C14 O1 Ru2 . . . . 2.4(9) ?
C15 C14 O1 Ru2 . . . . -178.3(5) ?
O1 C14 O2 Ru1 . . . . -0.2(9) ?
C15 C14 O2 Ru1 . . . . -179.5(5) ?
O4 C16 O3 Ru2 . . . . -1.6(9) ?
C17 C16 O3 Ru2 . . . . 177.1(4) ?
O3 C16 O4 Ru1 . . . . 3.9(9) ?
C17 C16 O4 Ru1 . . . . -174.9(4) ?
O6 C18 O5 Ru2 . . . . 1.3(10) ?
C19 C18 O5 Ru2 . . . . -175.3(6) ?
O5 C18 O6 Ru1 . . . . 1.8(10) ?
C19 C18 O6 Ru1 . . . . 178.4(6) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 F2 7_566 0.93 2.62 3.544(10) 172.8 ?
C3A^a H3A^a Cl4A^a 3_455 0.93 2.90 3.817(11) 168.0 ?
C6A^a H6A^a F2 3_545 0.93 2.43 3.121(10) 130.7 ?
C4B^b H4B^b Cl4B^b 5_656 0.93 2.53 3.01(4) 112.7 ?
C9 H9 F1A^a 5_666 0.93 2.60 3.516(13) 167.7 ?
C10 H10 Cl3B^b 5_666 0.93 2.95 3.715(14) 140.8 ?
C15 H15C O4 2_656 0.96 2.49 3.436(9) 170.4 ?
C17 H17B Cl1 2_656 0.96 2.85 3.734(8) 154.0 ?
C17 H17C Cl2 4_546 0.96 2.87 3.763(8) 155.9 ?
C20 H20B O3 4_556 0.97 2.52 3.472(11) 166.8 ?
C22 H22B O5 4_556 0.97 2.41 3.336(10) 158.9 ?
N3 H3N Cl2 . 0.98 2.25 3.161(7) 153.3 ?
C26A^a H26A^a Cl1 5_656 0.97 2.73 3.67(3) 162.2 ?
C26A^a H26B^a Cl3A^a 5_656 0.97 2.87 3.73(3) 147.9 ?
C26B^b H26D^b Cl1 5_656 0.97 2.75 3.34(2) 119.7 ?



####################################################################### 
# 
# 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_4_03140
_database_code_depnum_ccdc_archive 'CCDC 2122433'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C52 H36 Cl F8 N8 Ru2, C H Cl3'
_chemical_formula_sum            'C53 H37 Cl4 F8 N8 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1281.84

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.5579(11)
_cell_length_b                   22.4236(10)
_cell_length_c                   21.5762(14)
_cell_angle_alpha                90
_cell_angle_beta                 129.5250(10)
_cell_angle_gamma                90
_cell_volume                     10284.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.3419
_cell_measurement_theta_max      22.6357
_cell_measurement_temperature    250.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.022
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5112

_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      250.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            155149
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             9369
_reflns_number_gt                5638
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1134
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_number_reflns         9369
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+86.1052P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.332
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.5958(2) 0.68496(18) 0.8090(3) 0.0329(10) Uani d . . . 1.000000 . .
N N2 0.5963(2) 0.58410(18) 0.8303(3) 0.0334(10) Uani d . . . 1.000000 . .
N N3 0.4799(2) 0.68272(18) 0.6383(2) 0.0312(10) Uani d . . . 1.000000 . .
N N4 0.5008(2) 0.58177(18) 0.6568(2) 0.0316(10) Uani d . . . 1.000000 . .
F F1 0.7536(2) 0.86059(18) 0.8478(3) 0.0929(15) Uani d . . . 1.000000 . .
F F2 0.7425(2) 0.3981(2) 1.0341(3) 0.1043(18) Uani d . . . 1.000000 . .
F F3 0.3730(2) 0.85206(18) 0.3982(2) 0.0813(13) Uani d . . . 1.000000 . .
F F4 0.5626(2) 0.37562(17) 0.5810(2) 0.0800(13) Uani d . . . 1.000000 . .
Cl Cl1 0.500000 0.79657(8) 0.750000 0.0395(5) Uani d T P S 1.000000 . .
Cl Cl2 1.000000 0.20804(9) 1.250000 0.0436(5) Uani d T P S 1.000000 . .
C C1 0.6256(2) 0.6349(2) 0.8427(3) 0.0332(12) Uani d . . . 1.000000 . .
H H1 0.669767 0.635030 0.877212 0.040000 Uiso calc U . R 1.000000 . .
C C2 0.6342(2) 0.7324(2) 0.8171(3) 0.0341(13) Uani d . . . 1.000000 . .
C C3 0.6627(3) 0.7720(3) 0.8801(4) 0.0539(17) Uani d . . . 1.000000 . .
H H3 0.654735 0.769870 0.916458 0.065000 Uiso calc U . R 1.000000 . .
C C4 0.7031(3) 0.8151(3) 0.8897(5) 0.068(2) Uani d . . . 1.000000 . .
H H4 0.723329 0.841760 0.933191 0.082000 Uiso calc U . R 1.000000 . .
C C5 0.7131(3) 0.8184(3) 0.8367(5) 0.0581(19) Uani d . . . 1.000000 . .
C C6 0.6849(3) 0.7811(3) 0.7731(4) 0.0593(18) Uani d . . . 1.000000 . .
H H6 0.692171 0.784774 0.736124 0.071000 Uiso calc U . R 1.000000 . .
C C7 0.6451(3) 0.7374(3) 0.7636(4) 0.0464(15) Uani d . . . 1.000000 . .
H H7 0.625364 0.710821 0.719966 0.056000 Uiso calc U . R 1.000000 . .
C C8 0.6337(2) 0.5359(2) 0.8825(3) 0.0366(13) Uani d . . . 1.000000 . .
C C9 0.6717(3) 0.5434(3) 0.9649(4) 0.0517(16) Uani d . . . 1.000000 . .
H H9 0.672315 0.580330 0.986017 0.062000 Uiso calc U . R 1.000000 . .
C C10 0.7087(3) 0.4973(4) 1.0163(4) 0.070(2) Uani d . . . 1.000000 . .
H H10 0.735252 0.502440 1.072303 0.084000 Uiso calc U . R 1.000000 . .
C C11 0.7056(3) 0.4443(3) 0.9837(5) 0.066(2) Uani d . . . 1.000000 . .
C C12 0.6680(3) 0.4346(3) 0.9036(5) 0.065(2) Uani d . . . 1.000000 . .
H H12 0.666276 0.396817 0.883341 0.078000 Uiso calc U . R 1.000000 . .
C C13 0.6321(3) 0.4814(3) 0.8519(4) 0.0500(16) Uani d . . . 1.000000 . .
H H13 0.606756 0.475955 0.796076 0.060000 Uiso calc U . R 1.000000 . .
C C14 0.4870(2) 0.6313(2) 0.6154(3) 0.0333(12) Uani d . . . 1.000000 . .
H H14 0.482078 0.629752 0.568156 0.040000 Uiso calc U . R 1.000000 . .
C C15 0.4520(2) 0.7283(2) 0.5783(3) 0.0315(12) Uani d . . . 1.000000 . .
C C16 0.3947(3) 0.7173(3) 0.5031(3) 0.0442(15) Uani d . . . 1.000000 . .
H H16 0.373778 0.681044 0.493425 0.053000 Uiso calc U . R 1.000000 . .
C C17 0.3680(3) 0.7591(3) 0.4420(4) 0.0564(18) Uani d . . . 1.000000 . .
H H17 0.329354 0.751522 0.390959 0.068000 Uiso calc U . R 1.000000 . .
C C18 0.3989(3) 0.8111(3) 0.4576(4) 0.0513(17) Uani d . . . 1.000000 . .
C C19 0.4548(3) 0.8236(2) 0.5303(4) 0.0455(15) Uani d . . . 1.000000 . .
H H19 0.474950 0.860218 0.539258 0.055000 Uiso calc U . R 1.000000 . .
C C20 0.4818(3) 0.7819(2) 0.5909(3) 0.0382(13) Uani d . . . 1.000000 . .
H H20 0.520900 0.790016 0.641234 0.046000 Uiso calc U . R 1.000000 . .
C C21 0.5162(2) 0.5293(2) 0.6354(3) 0.0320(12) Uani d . . . 1.000000 . .
C C22 0.5521(3) 0.5313(3) 0.6117(4) 0.0479(16) Uani d . . . 1.000000 . .
H H22 0.566265 0.568150 0.607883 0.057000 Uiso calc U . R 1.000000 . .
C C23 0.5674(3) 0.4790(3) 0.5932(4) 0.0594(19) Uani d . . . 1.000000 . .
H H23 0.591431 0.480167 0.576213 0.071000 Uiso calc U . R 1.000000 . .
C C24 0.5474(3) 0.4267(3) 0.6001(3) 0.0524(18) Uani d . . . 1.000000 . .
C C25 0.5135(3) 0.4219(3) 0.6248(4) 0.0533(17) Uani d . . . 1.000000 . .
H H25 0.501378 0.384482 0.630487 0.064000 Uiso calc U . R 1.000000 . .
C C26 0.4968(3) 0.4743(2) 0.6416(4) 0.0450(15) Uani d . . . 1.000000 . .
H H26 0.471948 0.472254 0.657439 0.054000 Uiso calc U . R 1.000000 . .
C C27 1.0803(2) 0.3713(2) 1.4111(3) 0.0330(12) Uani d . . . 1.000000 . .
H H27 1.106878 0.372285 1.467529 0.040000 Uiso calc U . R 1.000000 . .
C C28 0.9316(2) 0.2723(2) 1.0732(3) 0.0299(12) Uani d . . . 1.000000 . .
C C29 0.9554(3) 0.2752(3) 1.0339(4) 0.0519(16) Uani d . . . 1.000000 . .
H H29 0.981151 0.307481 1.043420 0.062000 Uiso calc U . R 1.000000 . .
C C30 0.9418(4) 0.2310(3) 0.9802(4) 0.065(2) Uani d . . . 1.000000 . .
H H30 0.958053 0.232717 0.952939 0.078000 Uiso calc U . R 1.000000 . .
C C31 0.9048(3) 0.1856(3) 0.9680(4) 0.0552(18) Uani d . . . 1.000000 . .
C C32 0.8812(3) 0.1800(3) 1.0065(4) 0.0505(16) Uani d . . . 1.000000 . .
H H32 0.855969 0.147199 0.996718 0.061000 Uiso calc U . R 1.000000 . .
C C33 0.8950(3) 0.2237(2) 1.0607(3) 0.0401(14) Uani d . . . 1.000000 . .
H H33 0.879730 0.220548 1.089002 0.048000 Uiso calc U . R 1.000000 . .
C C34 1.1021(2) 0.4743(2) 1.4154(3) 0.0316(12) Uani d . . . 1.000000 . .
C C35 1.1621(2) 0.4730(2) 1.4889(3) 0.0404(14) Uani d . . . 1.000000 . .
H H35 1.181404 0.436232 1.513271 0.049000 Uiso calc U . R 1.000000 . .
C C36 1.1939(3) 0.5256(3) 1.5266(4) 0.0489(16) Uani d . . . 1.000000 . .
H H36 1.234332 0.524806 1.577031 0.059000 Uiso calc U . R 1.000000 . .
C C37 1.1659(3) 0.5783(2) 1.4900(4) 0.0431(15) Uani d . . . 1.000000 . .
C C38 1.1071(3) 0.5819(2) 1.4175(4) 0.0433(15) Uani d . . . 1.000000 . .
H H38 1.088924 0.618996 1.393124 0.052000 Uiso calc U . R 1.000000 . .
C C39 1.0752(3) 0.5294(2) 1.3811(3) 0.0372(13) Uani d . . . 1.000000 . .
H H39 1.034067 0.530910 1.331645 0.045000 Uiso calc U . R 1.000000 . .
C C40 0.9064(2) 0.3698(2) 1.2570(3) 0.0358(13) Uani d . . . 1.000000 . .
H H40 0.874069 0.370100 1.260419 0.043000 Uiso calc U . R 1.000000 . .
C C41 0.8751(2) 0.2730(2) 1.2153(3) 0.0329(12) Uani d . . . 1.000000 . .
C C42 0.8178(3) 0.2762(3) 1.1396(4) 0.0498(16) Uani d . . . 1.000000 . .
H H42 0.809906 0.307363 1.105078 0.060000 Uiso calc U . R 1.000000 . .
C C43 0.7718(3) 0.2343(3) 1.1135(4) 0.063(2) Uani d . . . 1.000000 . .
H H43 0.732623 0.236632 1.061583 0.076000 Uiso calc U . R 1.000000 . .
C C44 0.7838(3) 0.1903(3) 1.1635(5) 0.0590(19) Uani d . . . 1.000000 . .
C C45 0.8398(4) 0.1851(3) 1.2379(5) 0.072(2) Uani d . . . 1.000000 . .
H H45 0.846960 0.153612 1.271554 0.087000 Uiso calc U . R 1.000000 . .
C C46 0.8868(3) 0.2266(3) 1.2644(4) 0.0547(17) Uani d . . . 1.000000 . .
H H46 0.926397 0.222794 1.315629 0.066000 Uiso calc U . R 1.000000 . .
C C47 0.9255(3) 0.4686(2) 1.3024(3) 0.0372(13) Uani d . . . 1.000000 . .
C C48 0.9342(3) 0.4598(3) 1.3724(4) 0.0469(15) Uani d . . . 1.000000 . .
H H48 0.946399 0.422103 1.397082 0.056000 Uiso calc U . R 1.000000 . .
C C49 0.9251(3) 0.5060(3) 1.4062(4) 0.0623(19) Uani d . . . 1.000000 . .
H H49 0.929721 0.499670 1.452765 0.075000 Uiso calc U . R 1.000000 . .
C C50 0.9095(3) 0.5604(3) 1.3717(5) 0.062(2) Uani d . . . 1.000000 . .
C C51 0.9018(3) 0.5710(3) 1.3041(5) 0.0621(19) Uani d . . . 1.000000 . .
H H51 0.891491 0.609446 1.281678 0.075000 Uiso calc U . R 1.000000 . .
C C52 0.9093(3) 0.5249(3) 1.2684(4) 0.0499(16) Uani d . . . 1.000000 . .
H H52 0.903333 0.531770 1.220976 0.060000 Uiso calc U . R 1.000000 . .
F F5 0.8916(2) 0.1424(2) 0.9148(3) 0.0952(15) Uani d . . . 1.000000 . .
F F6 1.19885(17) 0.62954(14) 1.5269(2) 0.0638(10) Uani d . . . 1.000000 . .
F F7 0.7387(2) 0.1490(2) 1.1384(3) 0.0975(16) Uani d . . . 1.000000 . .
F F8 0.9017(2) 0.6062(2) 1.4058(3) 0.1003(17) Uani d . . . 1.000000 . .
N N5 0.9432(2) 0.31995(18) 1.1255(3) 0.0322(10) Uani d . . . 1.000000 . .
N N6 1.0683(2) 0.42204(18) 1.3718(2) 0.0316(10) Uani d . . . 1.000000 . .
N N7 0.9206(2) 0.31918(18) 1.2421(3) 0.0321(10) Uani d . . . 1.000000 . .
N N8 0.9351(2) 0.42089(18) 1.2675(3) 0.0336(10) Uani d . . . 1.000000 . .
Ru Ru1 0.500000 0.68825(2) 0.750000 0.02544(15) Uani d T P S 1.000000 . .
Ru Ru2 0.500000 0.58331(3) 0.750000 0.02742(15) Uani d T P S 1.000000 . .
Ru Ru3 1.000000 0.31573(2) 1.250000 0.02609(15) Uani d T P S 1.000000 . .
Ru Ru4 1.000000 0.42068(2) 1.250000 0.02736(15) Uani d T P S 1.000000 . .
C C53 0.7580(4) 0.4444(4) 1.2714(5) 0.097(3) Uani d . . . 1.000000 . .
H H53 0.801379 0.435349 1.320480 0.117000 Uiso calc U . R 1.000000 A 1
Cl Cl3A 0.7086(3) 0.4054(3) 1.2780(4) 0.1033(8) Uani d . P . 0.638(3) B 1
Cl Cl4A 0.7556(2) 0.4330(2) 1.1955(2) 0.1033(8) Uani d . P . 0.638(3) B 1
Cl Cl5A 0.74376(19) 0.5250(2) 1.2761(3) 0.1033(8) Uani d . P . 0.638(3) B 1
Cl Cl3B 0.6919(5) 0.4209(5) 1.2658(7) 0.1033(8) Uani d . P . 0.362(3) B 2
Cl Cl4B 0.7498(4) 0.3923(4) 1.1958(4) 0.1033(8) Uani d . P . 0.362(3) B 2
Cl Cl5B 0.7462(3) 0.5137(4) 1.2339(4) 0.1033(8) Uani d . P . 0.362(3) B 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.304(6) ?
N1 C2 . 1.433(7) ?
N1 Ru1 . 2.077(4) ?
N2 C1 . 1.322(6) ?
N2 C8 . 1.423(6) ?
N2 Ru2 . 2.047(4) ?
N3 C14 . 1.317(6) ?
N3 C15 . 1.430(6) ?
N3 Ru1 . 2.105(4) ?
N4 C14 . 1.320(6) ?
N4 C21 . 1.424(6) ?
N4 Ru2 . 2.025(4) ?
F1 C5 . 1.362(7) ?
F2 C11 . 1.372(7) ?
F3 C18 . 1.353(6) ?
F4 C24 . 1.369(6) ?
Cl1 Ru1 . 2.429(2) ?
Cl2 Ru3 . 2.415(2) ?
C2 C7 . 1.369(8) ?
C2 C3 . 1.376(8) ?
C3 C4 . 1.386(9) ?
C4 C5 . 1.339(10) ?
C5 C6 . 1.353(10) ?
C6 C7 . 1.387(8) ?
C8 C13 . 1.376(8) ?
C8 C9 . 1.384(8) ?
C9 C10 . 1.377(9) ?
C10 C11 . 1.356(10) ?
C11 C12 . 1.352(10) ?
C12 C13 . 1.385(9) ?
C15 C20 . 1.383(7) ?
C15 C16 . 1.388(7) ?
C16 C17 . 1.387(8) ?
C17 C18 . 1.354(9) ?
C18 C19 . 1.355(9) ?
C19 C20 . 1.377(8) ?
C21 C22 . 1.374(8) ?
C21 C26 . 1.385(7) ?
C22 C23 . 1.387(8) ?
C23 C24 . 1.344(9) ?
C24 C25 . 1.344(9) ?
C25 C26 . 1.390(8) ?
C27 N5 2_757 1.311(6) ?
C27 N6 . 1.328(6) ?
C28 C29 . 1.365(8) ?
C28 C33 . 1.388(7) ?
C28 N5 . 1.433(6) ?
C29 C30 . 1.384(8) ?
C30 C31 . 1.343(9) ?
C31 C32 . 1.349(9) ?
C31 F5 . 1.361(7) ?
C32 C33 . 1.380(8) ?
C34 C35 . 1.382(7) ?
C34 C39 . 1.388(7) ?
C34 N6 . 1.418(6) ?
C35 C36 . 1.383(8) ?
C36 C37 . 1.358(8) ?
C37 C38 . 1.360(8) ?
C37 F6 . 1.363(6) ?
C38 C39 . 1.379(7) ?
C40 N7 . 1.307(6) ?
C40 N8 . 1.327(6) ?
C41 C46 . 1.371(8) ?
C41 C42 . 1.371(8) ?
C41 N7 . 1.434(6) ?
C42 C43 . 1.379(8) ?
C43 C44 . 1.338(9) ?
C44 C45 . 1.348(10) ?
C44 F7 . 1.357(7) ?
C45 C46 . 1.388(9) ?
C47 C52 . 1.384(8) ?
C47 C48 . 1.386(8) ?
C47 N8 . 1.426(6) ?
C48 C49 . 1.378(8) ?
C49 C50 . 1.348(10) ?
C50 C51 . 1.356(10) ?
C50 F8 . 1.356(7) ?
C51 C52 . 1.381(8) ?
N5 Ru3 . 2.079(4) ?
N6 Ru4 . 2.039(4) ?
N7 Ru3 . 2.083(4) ?
N8 Ru4 . 2.048(4) ?
Ru1 Ru2 . 2.3530(8) ?
Ru3 Ru4 . 2.3535(8) ?
C53 Cl4A . 1.619(10) ?
C53 Cl5B . 1.687(12) ?
C53 Cl3A . 1.697(11) ?
C53 Cl3B . 1.823(14) ?
C53 Cl5A . 1.866(10) ?
C53 Cl4B . 1.901(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C2 . . 114.6(4) ?
C1 N1 Ru1 . . 118.4(4) ?
C2 N1 Ru1 . . 127.0(3) ?
C1 N2 C8 . . 117.0(4) ?
C1 N2 Ru2 . . 118.3(3) ?
C8 N2 Ru2 . . 124.1(3) ?
C14 N3 C15 . . 114.1(4) ?
C14 N3 Ru1 . . 119.1(3) ?
C15 N3 Ru1 . . 126.4(3) ?
C14 N4 C21 . . 119.5(4) ?
C14 N4 Ru2 . . 118.5(3) ?
C21 N4 Ru2 . . 122.0(3) ?
N1 C1 N2 . . 122.8(5) ?
C7 C2 C3 . . 119.3(5) ?
C7 C2 N1 . . 120.0(5) ?
C3 C2 N1 . . 120.7(5) ?
C2 C3 C4 . . 119.7(6) ?
C5 C4 C3 . . 119.6(7) ?
C4 C5 C6 . . 122.4(6) ?
C4 C5 F1 . . 118.6(7) ?
C6 C5 F1 . . 119.0(7) ?
C5 C6 C7 . . 118.4(7) ?
C2 C7 C6 . . 120.6(6) ?
C13 C8 C9 . . 119.5(5) ?
C13 C8 N2 . . 120.6(5) ?
C9 C8 N2 . . 119.9(5) ?
C10 C9 C8 . . 120.6(7) ?
C11 C10 C9 . . 118.0(7) ?
C12 C11 C10 . . 123.3(6) ?
C12 C11 F2 . . 118.1(8) ?
C10 C11 F2 . . 118.7(8) ?
C11 C12 C13 . . 118.7(7) ?
C8 C13 C12 . . 119.9(6) ?
N3 C14 N4 . . 122.0(5) ?
C20 C15 C16 . . 118.4(5) ?
C20 C15 N3 . . 122.3(5) ?
C16 C15 N3 . . 119.2(5) ?
C17 C16 C15 . . 120.8(6) ?
C18 C17 C16 . . 118.5(6) ?
F3 C18 C17 . . 118.7(6) ?
F3 C18 C19 . . 118.8(6) ?
C17 C18 C19 . . 122.5(6) ?
C18 C19 C20 . . 119.2(6) ?
C19 C20 C15 . . 120.6(6) ?
C22 C21 C26 . . 118.6(5) ?
C22 C21 N4 . . 121.9(5) ?
C26 C21 N4 . . 119.5(5) ?
C21 C22 C23 . . 120.1(6) ?
C24 C23 C22 . . 119.1(6) ?
C23 C24 C25 . . 123.3(6) ?
C23 C24 F4 . . 118.2(7) ?
C25 C24 F4 . . 118.5(6) ?
C24 C25 C26 . . 117.8(6) ?
C21 C26 C25 . . 120.9(6) ?
N5 C27 N6 2_757 . 122.7(5) ?
C29 C28 C33 . . 119.5(5) ?
C29 C28 N5 . . 119.8(5) ?
C33 C28 N5 . . 120.7(5) ?
C28 C29 C30 . . 120.3(6) ?
C31 C30 C29 . . 118.4(6) ?
C30 C31 C32 . . 123.5(6) ?
C30 C31 F5 . . 117.9(6) ?
C32 C31 F5 . . 118.6(6) ?
C31 C32 C33 . . 118.4(6) ?
C32 C33 C28 . . 119.8(5) ?
C35 C34 C39 . . 118.3(5) ?
C35 C34 N6 . . 123.0(5) ?
C39 C34 N6 . . 118.6(5) ?
C34 C35 C36 . . 120.3(5) ?
C37 C36 C35 . . 119.2(5) ?
C36 C37 C38 . . 122.7(5) ?
C36 C37 F6 . . 118.3(5) ?
C38 C37 F6 . . 119.0(5) ?
C37 C38 C39 . . 117.8(5) ?
C38 C39 C34 . . 121.7(5) ?
N7 C40 N8 . . 123.5(5) ?
C46 C41 C42 . . 119.1(5) ?
C46 C41 N7 . . 121.4(5) ?
C42 C41 N7 . . 119.4(5) ?
C41 C42 C43 . . 120.9(6) ?
C44 C43 C42 . . 118.8(6) ?
C43 C44 C45 . . 122.1(6) ?
C43 C44 F7 . . 119.2(7) ?
C45 C44 F7 . . 118.7(7) ?
C44 C45 C46 . . 119.6(7) ?
C41 C46 C45 . . 119.4(6) ?
C52 C47 C48 . . 118.7(5) ?
C52 C47 N8 . . 120.7(5) ?
C48 C47 N8 . . 120.6(5) ?
C49 C48 C47 . . 120.5(6) ?
C50 C49 C48 . . 119.3(7) ?
C49 C50 C51 . . 121.9(6) ?
C49 C50 F8 . . 119.4(7) ?
C51 C50 F8 . . 118.6(7) ?
C50 C51 C52 . . 119.5(6) ?
C51 C52 C47 . . 120.0(6) ?
C27 N5 C28 2_757 . 113.8(4) ?
C27 N5 Ru3 2_757 . 119.7(3) ?
C28 N5 Ru3 . . 126.2(3) ?
C27 N6 C34 . . 119.5(4) ?
C27 N6 Ru4 . . 117.4(3) ?
C34 N6 Ru4 . . 123.0(3) ?
C40 N7 C41 . . 113.8(4) ?
C40 N7 Ru3 . . 118.4(3) ?
C41 N7 Ru3 . . 127.6(3) ?
C40 N8 C47 . . 116.5(4) ?
C40 N8 Ru4 . . 117.5(3) ?
C47 N8 Ru4 . . 125.1(3) ?
N1 Ru1 N1 2_656 . 175.9(2) ?
N1 Ru1 N3 2_656 2_656 90.32(17) ?
N1 Ru1 N3 . 2_656 89.44(17) ?
N1 Ru1 N3 2_656 . 89.44(17) ?
N1 Ru1 N3 . . 90.32(17) ?
N3 Ru1 N3 2_656 . 173.2(2) ?
N1 Ru1 Ru2 2_656 . 87.97(11) ?
N1 Ru1 Ru2 . . 87.97(11) ?
N3 Ru1 Ru2 2_656 . 86.62(11) ?
N3 Ru1 Ru2 . . 86.62(11) ?
N1 Ru1 Cl1 2_656 . 92.03(11) ?
N1 Ru1 Cl1 . . 92.03(11) ?
N3 Ru1 Cl1 2_656 . 93.38(11) ?
N3 Ru1 Cl1 . . 93.38(11) ?
Ru2 Ru1 Cl1 . . 180.000000 ?
N4 Ru2 N4 . 2_656 178.0(2) ?
N4 Ru2 N2 . 2_656 89.23(17) ?
N4 Ru2 N2 2_656 2_656 90.78(17) ?
N4 Ru2 N2 . . 90.78(17) ?
N4 Ru2 N2 2_656 . 89.24(17) ?
N2 Ru2 N2 2_656 . 179.0(2) ?
N4 Ru2 Ru1 . . 90.98(11) ?
N4 Ru2 Ru1 2_656 . 90.98(11) ?
N2 Ru2 Ru1 2_656 . 89.50(12) ?
N2 Ru2 Ru1 . . 89.50(12) ?
N5 Ru3 N5 2_757 . 174.8(2) ?
N5 Ru3 N7 2_757 2_757 90.28(17) ?
N5 Ru3 N7 . 2_757 89.53(17) ?
N5 Ru3 N7 2_757 . 89.53(17) ?
N5 Ru3 N7 . . 90.28(17) ?
N7 Ru3 N7 2_757 . 175.7(2) ?
N5 Ru3 Ru4 2_757 . 87.39(11) ?
N5 Ru3 Ru4 . . 87.39(11) ?
N7 Ru3 Ru4 2_757 . 87.87(11) ?
N7 Ru3 Ru4 . . 87.87(11) ?
N5 Ru3 Cl2 2_757 . 92.61(11) ?
N5 Ru3 Cl2 . . 92.61(11) ?
N7 Ru3 Cl2 2_757 . 92.13(11) ?
N7 Ru3 Cl2 . . 92.13(11) ?
Ru4 Ru3 Cl2 . . 180.000000 ?
N6 Ru4 N6 2_757 . 178.3(2) ?
N6 Ru4 N8 2_757 . 92.29(18) ?
N6 Ru4 N8 . . 87.70(17) ?
N6 Ru4 N8 2_757 2_757 87.71(17) ?
N6 Ru4 N8 . 2_757 92.29(18) ?
N8 Ru4 N8 . 2_757 179.7(2) ?
N6 Ru4 Ru3 2_757 . 90.86(11) ?
N6 Ru4 Ru3 . . 90.86(11) ?
N8 Ru4 Ru3 . . 90.13(11) ?
N8 Ru4 Ru3 2_757 . 90.13(11) ?
Cl4A C53 Cl3A . . 119.1(7) ?
Cl5B C53 Cl3B . . 110.8(6) ?
Cl4A C53 Cl5A . . 109.4(5) ?
Cl3A C53 Cl5A . . 106.7(5) ?
Cl5B C53 Cl4B . . 105.8(6) ?
Cl3B C53 Cl4B . . 101.4(7) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N1 C1 N2 . . . . -168.6(5) ?
Ru1 N1 C1 N2 . . . . 11.0(7) ?
C8 N2 C1 N1 . . . . -167.5(5) ?
Ru2 N2 C1 N1 . . . . 3.5(7) ?
C1 N1 C2 C7 . . . . 85.1(6) ?
Ru1 N1 C2 C7 . . . . -94.5(6) ?
C1 N1 C2 C3 . . . . -92.3(6) ?
Ru1 N1 C2 C3 . . . . 88.2(6) ?
C7 C2 C3 C4 . . . . -1.8(9) ?
N1 C2 C3 C4 . . . . 175.6(6) ?
C2 C3 C4 C5 . . . . 1.2(11) ?
C3 C4 C5 C6 . . . . 0.2(11) ?
C3 C4 C5 F1 . . . . -179.3(6) ?
C4 C5 C6 C7 . . . . -1.1(11) ?
F1 C5 C6 C7 . . . . 178.4(6) ?
C3 C2 C7 C6 . . . . 0.9(9) ?
N1 C2 C7 C6 . . . . -176.5(5) ?
C5 C6 C7 C2 . . . . 0.5(10) ?
C1 N2 C8 C13 . . . . -126.9(6) ?
Ru2 N2 C8 C13 . . . . 62.6(7) ?
C1 N2 C8 C9 . . . . 53.8(7) ?
Ru2 N2 C8 C9 . . . . -116.7(5) ?
C13 C8 C9 C10 . . . . 1.2(9) ?
N2 C8 C9 C10 . . . . -179.5(6) ?
C8 C9 C10 C11 . . . . -1.4(11) ?
C9 C10 C11 C12 . . . . -0.2(12) ?
C9 C10 C11 F2 . . . . 179.5(6) ?
C10 C11 C12 C13 . . . . 1.9(11) ?
F2 C11 C12 C13 . . . . -177.7(6) ?
C9 C8 C13 C12 . . . . 0.5(9) ?
N2 C8 C13 C12 . . . . -178.8(5) ?
C11 C12 C13 C8 . . . . -2.1(10) ?
C15 N3 C14 N4 . . . . -167.1(5) ?
Ru1 N3 C14 N4 . . . . 6.3(7) ?
C21 N4 C14 N3 . . . . -171.6(5) ?
Ru2 N4 C14 N3 . . . . 7.9(7) ?
C14 N3 C15 C20 . . . . -121.8(5) ?
Ru1 N3 C15 C20 . . . . 65.4(6) ?
C14 N3 C15 C16 . . . . 54.4(7) ?
Ru1 N3 C15 C16 . . . . -118.4(5) ?
C20 C15 C16 C17 . . . . 0.0(9) ?
N3 C15 C16 C17 . . . . -176.3(5) ?
C15 C16 C17 C18 . . . . -0.5(10) ?
C16 C17 C18 F3 . . . . -179.9(6) ?
C16 C17 C18 C19 . . . . 0.3(10) ?
F3 C18 C19 C20 . . . . -179.5(5) ?
C17 C18 C19 C20 . . . . 0.4(10) ?
C18 C19 C20 C15 . . . . -0.9(9) ?
C16 C15 C20 C19 . . . . 0.6(8) ?
N3 C15 C20 C19 . . . . 176.9(5) ?
C14 N4 C21 C22 . . . . 39.0(7) ?
Ru2 N4 C21 C22 . . . . -140.5(5) ?
C14 N4 C21 C26 . . . . -143.6(5) ?
Ru2 N4 C21 C26 . . . . 37.0(6) ?
C26 C21 C22 C23 . . . . 0.9(9) ?
N4 C21 C22 C23 . . . . 178.4(5) ?
C21 C22 C23 C24 . . . . -0.9(10) ?
C22 C23 C24 C25 . . . . -0.6(10) ?
C22 C23 C24 F4 . . . . 179.5(6) ?
C23 C24 C25 C26 . . . . 2.0(10) ?
F4 C24 C25 C26 . . . . -178.1(5) ?
C22 C21 C26 C25 . . . . 0.5(9) ?
N4 C21 C26 C25 . . . . -177.0(5) ?
C24 C25 C26 C21 . . . . -1.9(9) ?
C33 C28 C29 C30 . . . . 1.8(9) ?
N5 C28 C29 C30 . . . . -176.7(6) ?
C28 C29 C30 C31 . . . . 0.0(11) ?
C29 C30 C31 C32 . . . . -1.5(12) ?
C29 C30 C31 F5 . . . . 179.8(6) ?
C30 C31 C32 C33 . . . . 0.9(11) ?
F5 C31 C32 C33 . . . . 179.6(6) ?
C31 C32 C33 C28 . . . . 1.0(9) ?
C29 C28 C33 C32 . . . . -2.4(8) ?
N5 C28 C33 C32 . . . . 176.1(5) ?
C39 C34 C35 C36 . . . . 0.2(8) ?
N6 C34 C35 C36 . . . . 176.9(5) ?
C34 C35 C36 C37 . . . . -1.2(9) ?
C35 C36 C37 C38 . . . . 0.8(10) ?
C35 C36 C37 F6 . . . . -177.8(5) ?
C36 C37 C38 C39 . . . . 0.6(9) ?
F6 C37 C38 C39 . . . . 179.2(5) ?
C37 C38 C39 C34 . . . . -1.7(9) ?
C35 C34 C39 C38 . . . . 1.3(8) ?
N6 C34 C39 C38 . . . . -175.5(5) ?
C46 C41 C42 C43 . . . . 1.7(10) ?
N7 C41 C42 C43 . . . . -176.5(6) ?
C41 C42 C43 C44 . . . . 0.1(11) ?
C42 C43 C44 C45 . . . . -1.2(12) ?
C42 C43 C44 F7 . . . . 179.8(6) ?
C43 C44 C45 C46 . . . . 0.3(13) ?
F7 C44 C45 C46 . . . . 179.4(7) ?
C42 C41 C46 C45 . . . . -2.6(10) ?
N7 C41 C46 C45 . . . . 175.7(6) ?
C44 C45 C46 C41 . . . . 1.6(12) ?
C52 C47 C48 C49 . . . . 1.8(9) ?
N8 C47 C48 C49 . . . . 179.8(5) ?
C47 C48 C49 C50 . . . . -2.0(10) ?
C48 C49 C50 C51 . . . . 0.7(11) ?
C48 C49 C50 F8 . . . . -178.7(6) ?
C49 C50 C51 C52 . . . . 0.9(11) ?
F8 C50 C51 C52 . . . . -179.7(6) ?
C50 C51 C52 C47 . . . . -1.1(10) ?
C48 C47 C52 C51 . . . . -0.2(9) ?
N8 C47 C52 C51 . . . . -178.3(5) ?
C29 C28 N5 C27 . . . 2_757 62.4(7) ?
C33 C28 N5 C27 . . . 2_757 -116.1(6) ?
C29 C28 N5 Ru3 . . . . -110.7(5) ?
C33 C28 N5 Ru3 . . . . 70.7(6) ?
N5 C27 N6 C34 2_757 . . . -171.2(5) ?
N5 C27 N6 Ru4 2_757 . . . 9.5(7) ?
C35 C34 N6 C27 . . . . 27.2(8) ?
C39 C34 N6 C27 . . . . -156.2(5) ?
C35 C34 N6 Ru4 . . . . -153.6(4) ?
C39 C34 N6 Ru4 . . . . 23.0(7) ?
N8 C40 N7 C41 . . . . -166.8(5) ?
N8 C40 N7 Ru3 . . . . 8.4(7) ?
C46 C41 N7 C40 . . . . -106.4(6) ?
C42 C41 N7 C40 . . . . 71.8(7) ?
C46 C41 N7 Ru3 . . . . 79.0(7) ?
C42 C41 N7 Ru3 . . . . -102.8(6) ?
N7 C40 N8 C47 . . . . -165.0(5) ?
N7 C40 N8 Ru4 . . . . 5.2(7) ?
C52 C47 N8 C40 . . . . -131.7(6) ?
C48 C47 N8 C40 . . . . 50.2(7) ?
C52 C47 N8 Ru4 . . . . 58.9(7) ?
C48 C47 N8 Ru4 . . . . -119.1(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 F6 8_465 0.94 2.59 3.280(9) 130.8 ?
C10 H10 Cl4A^a . 0.94 2.81 3.512(8) 132.1 ?
C14 H14 F4 5_666 0.94 2.62 3.532(7) 165.1 ?
C22 H22 F5 4_656 0.94 2.25 3.174(7) 165.6 ?
C32 H32 F2 7_657 0.94 2.56 3.415(8) 151.7 ?
C36 H36 Cl3A^a 5_768 0.94 2.91 3.601(9) 131.8 ?
C36 H36 Cl3B^b 5_768 0.94 2.89 3.670(13) 141.4 ?
C40 H40 Cl4A^a . 0.94 2.96 3.744(7) 141.2 ?
C40 H40 Cl4B^b . 0.94 2.80 3.655(10) 151.9 ?
C42 H42 F2 . 0.94 2.51 3.309(7) 142.5 ?
C45 H45 F4 7_657 0.94 2.58 3.314(9) 134.9 ?
C48 H48 F3 3_546 0.94 2.57 3.193(7) 123.7 ?
C53 H53^a F3 3_546 0.99 2.45 3.283(9) 142.0 ?



####################################################################### 
# 
# 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_7_UCM
_database_code_depnum_ccdc_archive 'CCDC 2122436'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            DYATRIS
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H30 Cl F5 N5 O5 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         957.25
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.2365(8)
_cell_length_b                   16.2626(9)
_cell_length_c                   16.8307(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3896.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8639
_cell_measurement_theta_min      2.2537
_cell_measurement_theta_max      22.3739
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908

_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            33628
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             7116
_reflns_number_gt                5148
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1495
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.074
_refine_ls_number_reflns         7116
_refine_ls_number_parameters     472
_refine_ls_number_restraints     612
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+24.0385P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.030
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1950 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5642(11) 0.5410(10) 0.4704(9) 0.055(4) Uani d . . . 1.000000 . .
H H1 0.564553 0.522257 0.418225 0.066000 Uiso calc U . R 1.000000 . .
C C2 0.4893(11) 0.6544(10) 0.4176(8) 0.059(3) Uani d U . . 1.000000 . .
C C3 0.5231(16) 0.7311(12) 0.3968(12) 0.092(5) Uani d U . . 1.000000 . .
H H3 0.568770 0.756191 0.427972 0.110000 Uiso calc U . R 1.000000 . .
C C4 0.4889(19) 0.7716(14) 0.3284(12) 0.107(6) Uani d U . . 1.000000 . .
H H4 0.511154 0.822117 0.310737 0.128000 Uiso calc U . R 1.000000 . .
C C5 0.4172(19) 0.7269(16) 0.2901(15) 0.111(6) Uani d U . . 1.000000 . .
C C6 0.3813(15) 0.6597(14) 0.3089(13) 0.095(5) Uani d U . . 1.000000 . .
H H6 0.332473 0.636724 0.279648 0.114000 Uiso calc U . R 1.000000 . .
C C7 0.4174(12) 0.6208(11) 0.3753(11) 0.076(4) Uani d U . . 1.000000 . .
H H7 0.391995 0.570847 0.391447 0.091000 Uiso calc U . R 1.000000 . .
C C8A 0.639(3) 0.4105(17) 0.520(3) 0.061(4) Uani d U P DG 0.244(14) A 1
C C9A 0.729(3) 0.391(2) 0.493(3) 0.068(5) Uani d U P G 0.244(14) A 1
H H9A 0.776597 0.430349 0.495799 0.082000 Uiso calc U P R 0.244(14) A 1
C C10A 0.748(3) 0.314(3) 0.463(3) 0.094(6) Uani d U P DG 0.244(14) A 1
H H10A 0.807743 0.300663 0.444768 0.113000 Uiso calc U P R 0.244(14) A 1
C C11A 0.677(3) 0.2551(19) 0.459(3) 0.099(6) Uani d U P DG 0.244(14) A 1
C C12A 0.587(3) 0.274(2) 0.485(3) 0.092(6) Uani d U P DG 0.244(14) A 1
H H12A 0.539278 0.235255 0.482717 0.110000 Uiso calc U P R 0.244(14) A 1
C C13A 0.568(3) 0.352(3) 0.516(3) 0.067(4) Uani d U P G 0.244(14) A 1
H H13A 0.508130 0.364941 0.533748 0.081000 Uiso calc U P R 0.244(14) A 1
C C8B 0.6392(11) 0.4210(7) 0.4964(9) 0.061(4) Uani d U P DG 0.756(14) A 2
C C9B 0.7061(11) 0.4237(8) 0.4363(10) 0.068(5) Uani d U P G 0.756(14) A 2
H H9B 0.724722 0.474049 0.415248 0.082000 Uiso calc U P R 0.756(14) A 2
C C10B 0.7453(11) 0.3513(10) 0.4077(10) 0.094(6) Uani d U P G 0.756(14) A 2
H H10B 0.790056 0.353064 0.367491 0.113000 Uiso calc U P R 0.756(14) A 2
C C11B 0.7175(14) 0.2761(8) 0.4392(11) 0.099(6) Uani d U P DG 0.756(14) A 2
C C12B 0.6506(14) 0.2734(7) 0.4993(11) 0.092(6) Uani d U P G 0.756(14) A 2
H H12B 0.632028 0.223053 0.520308 0.110000 Uiso calc U P R 0.756(14) A 2
C C13B 0.6115(11) 0.3458(9) 0.5279(8) 0.067(4) Uani d U P G 0.756(14) A 2
H H13B 0.566693 0.344037 0.568067 0.081000 Uiso calc U P R 0.756(14) A 2
C C14 0.7140(10) 0.6790(9) 0.6067(10) 0.053(4) Uani d . . . 1.000000 . .
H H14 0.769361 0.708703 0.600832 0.063000 Uiso calc U . R 1.000000 . .
C C15 0.6387(9) 0.8038(8) 0.5886(9) 0.045(3) Uani d U . . 1.000000 . .
C C16 0.6945(11) 0.8395(10) 0.5287(10) 0.062(4) Uani d U . . 1.000000 . .
H H16 0.726026 0.806556 0.492254 0.075000 Uiso calc U . R 1.000000 . .
C C17 0.7017(11) 0.9230(10) 0.5248(11) 0.068(4) Uani d U . . 1.000000 . .
H H17 0.739665 0.947444 0.486523 0.081000 Uiso calc U . R 1.000000 . .
C C18 0.6547(12) 0.9688(12) 0.5752(12) 0.077(4) Uani d U . . 1.000000 . .
C C19 0.6000(13) 0.9386(9) 0.6320(11) 0.072(4) Uani d U . . 1.000000 . .
H H19 0.567655 0.973875 0.665873 0.086000 Uiso calc U . R 1.000000 . .
C C20 0.5915(10) 0.8549(9) 0.6405(9) 0.059(3) Uani d U . . 1.000000 . .
H H20 0.554454 0.832985 0.680738 0.071000 Uiso calc U . R 1.000000 . .
C C21 0.8121(10) 0.5622(9) 0.6301(10) 0.055(3) Uani d U . . 1.000000 . .
C C22 0.8670(11) 0.5593(11) 0.5627(11) 0.072(5) Uani d U . . 1.000000 . .
H H22 0.845529 0.581038 0.514934 0.086000 Uiso calc U . R 1.000000 . .
C C23 0.9565(13) 0.5227(15) 0.5680(14) 0.103(6) Uani d U . . 1.000000 . .
H H23 0.995143 0.518137 0.523683 0.123000 Uiso calc U . R 1.000000 . .
C C24 0.9828(16) 0.4957(14) 0.6366(15) 0.107(6) Uani d U . . 1.000000 . .
C C25 0.9305(14) 0.4948(14) 0.7033(14) 0.097(6) Uani d U . . 1.000000 . .
H H25 0.951817 0.470378 0.749897 0.116000 Uiso calc U . R 1.000000 . .
C C26 0.8430(13) 0.5322(14) 0.6989(12) 0.086(5) Uani d U . . 1.000000 . .
H H26 0.805929 0.536423 0.744211 0.103000 Uiso calc U . R 1.000000 . .
C C27 0.5360(11) 0.6379(10) 0.7706(10) 0.057(4) Uani d . . . 1.000000 . .
C C28 0.5160(14) 0.6618(11) 0.8555(9) 0.085(5) Uani d . . . 1.000000 . .
H H28A 0.559805 0.634708 0.890084 0.127000 Uiso calc U . R 1.000000 . .
H H28B 0.453194 0.645535 0.869251 0.127000 Uiso calc U . R 1.000000 . .
H H28C 0.522134 0.720251 0.861300 0.127000 Uiso calc U . R 1.000000 . .
C C29 0.4018(11) 0.5029(8) 0.6403(9) 0.051(3) Uani d . . . 1.000000 . .
C C30 0.3113(13) 0.4574(12) 0.6548(13) 0.092(7) Uani d . . . 1.000000 . .
H H30A 0.322585 0.412348 0.690422 0.139000 Uiso calc U . R 1.000000 . .
H H30B 0.287606 0.436604 0.605269 0.139000 Uiso calc U . R 1.000000 . .
H H30C 0.266059 0.494041 0.677819 0.139000 Uiso calc U . R 1.000000 . .
C C31 0.6571(11) 0.3847(10) 0.7472(11) 0.065(5) Uani d . . . 1.000000 . .
H H31 0.616202 0.410430 0.782427 0.078000 Uiso calc U . R 1.000000 . .
C C32 0.7530(13) 0.2601(11) 0.7263(12) 0.077(5) Uani d U . . 1.000000 . .
C C33 0.7554(15) 0.1800(11) 0.7474(15) 0.097(6) Uani d U . . 1.000000 . .
H H33 0.714282 0.159976 0.785675 0.116000 Uiso calc U . R 1.000000 . .
C C34 0.8211(17) 0.1266(13) 0.7107(17) 0.114(7) Uani d U . . 1.000000 . .
H H34 0.830150 0.072890 0.728151 0.137000 Uiso calc U . R 1.000000 . .
C C35 0.868(2) 0.1568(17) 0.651(2) 0.146(9) Uani d U . . 1.000000 . .
C C36 0.8695(18) 0.2324(15) 0.6260(18) 0.136(9) Uani d U . . 1.000000 . .
H H36 0.908949 0.249079 0.585020 0.164000 Uiso calc U . R 1.000000 . .
C C37 0.8085(16) 0.2871(14) 0.6642(15) 0.111(7) Uani d U . . 1.000000 . .
H H37 0.805384 0.341630 0.647762 0.133000 Uiso calc U . R 1.000000 . .
Cl Cl1 0.3998(3) 0.7640(2) 0.5670(2) 0.0546(9) Uani d . . . 1.000000 . .
F F1 0.3869(11) 0.7732(8) 0.2219(9) 0.137(2) Uani d U . . 1.000000 . .
F F2A 0.689(4) 0.182(2) 0.424(3) 0.137(2) Uani d . P D 0.244(14) A 1
F F2B 0.7542(15) 0.2072(11) 0.4111(13) 0.137(2) Uani d . P D 0.756(14) A 2
F F3 0.6626(10) 1.0531(9) 0.5678(10) 0.137(2) Uani d U . . 1.000000 . .
F F4 1.0718(10) 0.4587(9) 0.6412(9) 0.137(2) Uani d U . . 1.000000 . .
F F5 0.9290(10) 0.1002(8) 0.6119(10) 0.137(2) Uani d U . . 1.000000 . .
N N1 0.5266(9) 0.6131(7) 0.4865(7) 0.048(3) Uani d . . . 1.000000 . .
N N2 0.6017(10) 0.4941(6) 0.5273(7) 0.054(3) Uani d U . D 1.000000 . .
N N3 0.6346(7) 0.7171(6) 0.5968(7) 0.046(3) Uani d . . . 1.000000 . .
N N4 0.7197(8) 0.5999(7) 0.6247(7) 0.049(3) Uani d . . . 1.000000 . .
N N5 0.6902(9) 0.3111(9) 0.7686(9) 0.075(4) Uani d . . . 1.000000 . .
H H5 0.670938 0.292556 0.813540 0.091000 Uiso calc U . R 1.000000 . .
O O1 0.4958(7) 0.6802(6) 0.7183(5) 0.050(2) Uani d . . . 1.000000 . .
O O2 0.5861(8) 0.5761(6) 0.7574(6) 0.058(3) Uani d . . . 1.000000 . .
O O3 0.3940(7) 0.5752(5) 0.6116(6) 0.049(2) Uani d . . . 1.000000 . .
O O4 0.4782(7) 0.4698(6) 0.6598(5) 0.055(2) Uani d . . . 1.000000 . .
O O5 0.6754(8) 0.4212(7) 0.6859(7) 0.073(4) Uani d . . . 1.000000 . .
Ru Ru1 0.51344(7) 0.64903(7) 0.60038(7) 0.0400(3) Uani d . . . 1.000000 . .
Ru Ru2 0.59925(8) 0.53566(7) 0.64021(7) 0.0443(3) Uani d . . . 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.317(19) ?
C1 N2 . 1.335(19) ?
C2 C7 . 1.36(2) ?
C2 C3 . 1.38(2) ?
C2 N1 . 1.443(18) ?
C3 C4 . 1.41(3) ?
C4 C5 . 1.41(3) ?
C5 C6 . 1.25(3) ?
C5 F1 . 1.44(3) ?
C6 C7 . 1.38(2) ?
C8A C9A . 1.390000 ?
C8A C13A . 1.390000 ?
C8A N2 . 1.47(2) ?
C9A C10A . 1.390000 ?
C10A C11A . 1.390000 ?
C11A F2A . 1.34(2) ?
C11A C12A . 1.390000 ?
C12A C13A . 1.390000 ?
C8B C9B . 1.390000 ?
C8B C13B . 1.390000 ?
C8B N2 . 1.403(13) ?
C9B C10B . 1.390000 ?
C10B C11B . 1.390000 ?
C11B F2B . 1.323(16) ?
C11B C12B . 1.390000 ?
C12B C13B . 1.390000 ?
C14 N3 . 1.299(17) ?
C14 N4 . 1.324(17) ?
C15 C20 . 1.380(19) ?
C15 C16 . 1.410(19) ?
C15 N3 . 1.417(16) ?
C16 C17 . 1.36(2) ?
C17 C18 . 1.31(2) ?
C18 C19 . 1.33(2) ?
C18 F3 . 1.38(2) ?
C19 C20 . 1.37(2) ?
C21 C26 . 1.33(2) ?
C21 C22 . 1.38(2) ?
C21 N4 . 1.453(18) ?
C22 C23 . 1.41(2) ?
C23 C24 . 1.29(3) ?
C24 C25 . 1.35(3) ?
C24 F4 . 1.40(2) ?
C25 C26 . 1.39(3) ?
C27 O2 . 1.253(18) ?
C27 O1 . 1.255(18) ?
C27 C28 . 1.51(2) ?
C29 O4 . 1.258(18) ?
C29 O3 . 1.275(16) ?
C29 C30 . 1.51(2) ?
C31 O5 . 1.220(19) ?
C31 N5 . 1.33(2) ?
C32 C33 . 1.35(2) ?
C32 C37 . 1.38(3) ?
C32 N5 . 1.41(2) ?
C33 C34 . 1.42(3) ?
C34 C35 . 1.30(3) ?
C35 C36 . 1.30(3) ?
C35 F5 . 1.43(3) ?
C36 C37 . 1.40(3) ?
Cl1 Ru1 . 2.536(4) ?
N1 Ru1 . 2.012(11) ?
N2 Ru2 . 2.018(12) ?
N3 Ru1 . 2.051(11) ?
N4 Ru2 . 2.026(11) ?
O1 Ru1 . 2.064(9) ?
O2 Ru2 . 2.087(10) ?
O3 Ru1 . 2.091(9) ?
O4 Ru2 . 2.056(10) ?
O5 Ru2 . 2.287(10) ?
Ru1 Ru2 . 2.3112(15) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 121.6(13) ?
C7 C2 C3 . . 119.5(17) ?
C7 C2 N1 . . 120.7(16) ?
C3 C2 N1 . . 119.7(15) ?
C2 C3 C4 . . 120.(2) ?
C5 C4 C3 . . 113.(2) ?
C6 C5 C4 . . 129.(3) ?
C6 C5 F1 . . 123.(3) ?
C4 C5 F1 . . 108.(2) ?
C5 C6 C7 . . 117.(2) ?
C2 C7 C6 . . 121.2(19) ?
C9A C8A C13A . . 120.000000 ?
C9A C8A N2 . . 125.(3) ?
C13A C8A N2 . . 112.(3) ?
C10A C9A C8A . . 120.000000 ?
C11A C10A C9A . . 120.000000 ?
F2A C11A C10A . . 122.(3) ?
F2A C11A C12A . . 118.(3) ?
C10A C11A C12A . . 120.000000 ?
C11A C12A C13A . . 120.000000 ?
C12A C13A C8A . . 120.000000 ?
C9B C8B C13B . . 120.000000 ?
C9B C8B N2 . . 120.2(11) ?
C13B C8B N2 . . 119.7(11) ?
C8B C9B C10B . . 120.000000 ?
C9B C10B C11B . . 120.000000 ?
F2B C11B C12B . . 120.2(15) ?
F2B C11B C10B . . 119.8(15) ?
C12B C11B C10B . . 120.000000 ?
C11B C12B C13B . . 120.000000 ?
C12B C13B C8B . . 120.000000 ?
N3 C14 N4 . . 123.2(14) ?
C20 C15 C16 . . 118.5(13) ?
C20 C15 N3 . . 121.2(13) ?
C16 C15 N3 . . 120.2(13) ?
C17 C16 C15 . . 119.2(16) ?
C18 C17 C16 . . 119.7(17) ?
C17 C18 C19 . . 123.8(19) ?
C17 C18 F3 . . 117.5(18) ?
C19 C18 F3 . . 118.7(18) ?
C18 C19 C20 . . 119.5(17) ?
C19 C20 C15 . . 119.3(15) ?
C26 C21 C22 . . 121.0(16) ?
C26 C21 N4 . . 120.5(15) ?
C22 C21 N4 . . 118.4(15) ?
C21 C22 C23 . . 118.4(18) ?
C24 C23 C22 . . 118.(2) ?
C23 C24 C25 . . 126.(2) ?
C23 C24 F4 . . 117.(2) ?
C25 C24 F4 . . 117.(2) ?
C24 C25 C26 . . 117.(2) ?
C21 C26 C25 . . 120.3(19) ?
O2 C27 O1 . . 125.2(15) ?
O2 C27 C28 . . 118.8(16) ?
O1 C27 C28 . . 115.9(15) ?
O4 C29 O3 . . 124.7(14) ?
O4 C29 C30 . . 119.1(14) ?
O3 C29 C30 . . 116.1(15) ?
O5 C31 N5 . . 126.1(17) ?
C33 C32 C37 . . 119.(2) ?
C33 C32 N5 . . 116.9(18) ?
C37 C32 N5 . . 123.8(17) ?
C32 C33 C34 . . 120.(2) ?
C35 C34 C33 . . 116.(2) ?
C34 C35 C36 . . 128.(3) ?
C34 C35 F5 . . 115.(2) ?
C36 C35 F5 . . 116.(3) ?
C35 C36 C37 . . 116.(3) ?
C32 C37 C36 . . 120.(2) ?
C1 N1 C2 . . 113.5(12) ?
C1 N1 Ru1 . . 119.5(10) ?
C2 N1 Ru1 . . 126.6(9) ?
C1 N2 C8B . . 111.8(13) ?
C1 N2 C8A . . 128.(2) ?
C1 N2 Ru2 . . 118.5(9) ?
C8B N2 Ru2 . . 129.8(11) ?
C8A N2 Ru2 . . 113.4(19) ?
C14 N3 C15 . . 116.8(12) ?
C14 N3 Ru1 . . 118.0(9) ?
C15 N3 Ru1 . . 125.0(8) ?
C14 N4 C21 . . 118.7(12) ?
C14 N4 Ru2 . . 118.6(10) ?
C21 N4 Ru2 . . 122.7(9) ?
C31 N5 C32 . . 128.0(15) ?
C27 O1 Ru1 . . 118.9(10) ?
C27 O2 Ru2 . . 118.1(10) ?
C29 O3 Ru1 . . 119.5(10) ?
C29 O4 Ru2 . . 117.4(9) ?
C31 O5 Ru2 . . 125.4(11) ?
N1 Ru1 N3 . . 92.9(5) ?
N1 Ru1 O1 . . 176.9(4) ?
N3 Ru1 O1 . . 89.9(4) ?
N1 Ru1 O3 . . 89.7(4) ?
N3 Ru1 O3 . . 175.7(4) ?
O1 Ru1 O3 . . 87.4(4) ?
N1 Ru1 Ru2 . . 89.7(3) ?
N3 Ru1 Ru2 . . 89.7(3) ?
O1 Ru1 Ru2 . . 89.0(3) ?
O3 Ru1 Ru2 . . 86.9(3) ?
N1 Ru1 Cl1 . . 93.6(3) ?
N3 Ru1 Cl1 . . 97.6(3) ?
O1 Ru1 Cl1 . . 87.4(3) ?
O3 Ru1 Cl1 . . 85.7(3) ?
Ru2 Ru1 Cl1 . . 171.83(11) ?
N2 Ru2 N4 . . 92.1(5) ?
N2 Ru2 O4 . . 89.5(5) ?
N4 Ru2 O4 . . 178.1(4) ?
N2 Ru2 O2 . . 175.7(5) ?
N4 Ru2 O2 . . 92.0(5) ?
O4 Ru2 O2 . . 86.4(4) ?
N2 Ru2 O5 . . 92.1(5) ?
N4 Ru2 O5 . . 93.6(4) ?
O4 Ru2 O5 . . 85.4(4) ?
O2 Ru2 O5 . . 88.9(4) ?
N2 Ru2 Ru1 . . 90.2(3) ?
N4 Ru2 Ru1 . . 89.9(3) ?
O4 Ru2 Ru1 . . 91.1(3) ?
O2 Ru2 Ru1 . . 88.6(3) ?
O5 Ru2 Ru1 . . 175.8(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C2 C3 C4 . . . . -5.(3) ?
N1 C2 C3 C4 . . . . 178.6(17) ?
C2 C3 C4 C5 . . . . 3.(3) ?
C3 C4 C5 C6 . . . . 1.(4) ?
C3 C4 C5 F1 . . . . 179.7(18) ?
C4 C5 C6 C7 . . . . -2.(4) ?
F1 C5 C6 C7 . . . . 179.3(18) ?
C3 C2 C7 C6 . . . . 4.(2) ?
N1 C2 C7 C6 . . . . -179.7(15) ?
C5 C6 C7 C2 . . . . -1.(3) ?
C13A C8A C9A C10A . . . . 0.000000 ?
N2 C8A C9A C10A . . . . -158.(4) ?
C8A C9A C10A C11A . . . . 0.000000 ?
C9A C10A C11A F2A . . . . 174.(4) ?
C9A C10A C11A C12A . . . . 0.000000 ?
F2A C11A C12A C13A . . . . -174.(3) ?
C10A C11A C12A C13A . . . . 0.000000 ?
C11A C12A C13A C8A . . . . 0.000000 ?
C9A C8A C13A C12A . . . . 0.000000 ?
N2 C8A C13A C12A . . . . 161.(3) ?
C13B C8B C9B C10B . . . . 0.000000 ?
N2 C8B C9B C10B . . . . 177.9(17) ?
C8B C9B C10B C11B . . . . 0.000000 ?
C9B C10B C11B F2B . . . . 179.(2) ?
C9B C10B C11B C12B . . . . 0.000000 ?
F2B C11B C12B C13B . . . . -179.(2) ?
C10B C11B C12B C13B . . . . 0.000000 ?
C11B C12B C13B C8B . . . . 0.000000 ?
C9B C8B C13B C12B . . . . 0.000000 ?
N2 C8B C13B C12B . . . . -178.0(17) ?
C20 C15 C16 C17 . . . . 1.(2) ?
N3 C15 C16 C17 . . . . -176.2(15) ?
C15 C16 C17 C18 . . . . -2.(3) ?
C16 C17 C18 C19 . . . . 1.(3) ?
C16 C17 C18 F3 . . . . -178.6(16) ?
C17 C18 C19 C20 . . . . 1.(3) ?
F3 C18 C19 C20 . . . . -179.8(16) ?
C18 C19 C20 C15 . . . . -1.(3) ?
C16 C15 C20 C19 . . . . 0.(2) ?
N3 C15 C20 C19 . . . . 177.8(14) ?
C26 C21 C22 C23 . . . . 1.(3) ?
N4 C21 C22 C23 . . . . 180.0(17) ?
C21 C22 C23 C24 . . . . -2.(3) ?
C22 C23 C24 C25 . . . . 4.(4) ?
C22 C23 C24 F4 . . . . 179.4(19) ?
C23 C24 C25 C26 . . . . -5.(4) ?
F4 C24 C25 C26 . . . . 179.(2) ?
C22 C21 C26 C25 . . . . -2.(3) ?
N4 C21 C26 C25 . . . . 178.7(18) ?
C24 C25 C26 C21 . . . . 4.(3) ?
C37 C32 C33 C34 . . . . 6.(4) ?
N5 C32 C33 C34 . . . . -176.(2) ?
C32 C33 C34 C35 . . . . -8.(4) ?
C33 C34 C35 C36 . . . . 8.(5) ?
C33 C34 C35 F5 . . . . -176.(2) ?
C34 C35 C36 C37 . . . . -5.(6) ?
F5 C35 C36 C37 . . . . 179.(3) ?
C33 C32 C37 C36 . . . . -3.(4) ?
N5 C32 C37 C36 . . . . 179.(2) ?
C35 C36 C37 C32 . . . . 2.(4) ?
N2 C1 N1 C2 . . . . -179.7(14) ?
N2 C1 N1 Ru1 . . . . -6.(2) ?
C7 C2 N1 C1 . . . . 62.6(18) ?
C3 C2 N1 C1 . . . . -121.1(17) ?
C7 C2 N1 Ru1 . . . . -110.3(14) ?
C3 C2 N1 Ru1 . . . . 65.9(19) ?
N1 C1 N2 C8B . . . . -178.7(14) ?
N1 C1 N2 C8A . . . . 175.(3) ?
N1 C1 N2 Ru2 . . . . 0.(2) ?
C9B C8B N2 C1 . . . . 55.7(17) ?
C13B C8B N2 C1 . . . . -126.3(14) ?
C9B C8B N2 Ru2 . . . . -123.3(11) ?
C13B C8B N2 Ru2 . . . . 54.7(18) ?
C9A C8A N2 C1 . . . . 82.(4) ?
C13A C8A N2 C1 . . . . -77.(3) ?
C9A C8A N2 Ru2 . . . . -103.(3) ?
C13A C8A N2 Ru2 . . . . 98.(2) ?
N4 C14 N3 C15 . . . . 171.5(15) ?
N4 C14 N3 Ru1 . . . . -5.(2) ?
C20 C15 N3 C14 . . . . -121.2(16) ?
C16 C15 N3 C14 . . . . 56.(2) ?
C20 C15 N3 Ru1 . . . . 55.2(18) ?
C16 C15 N3 Ru1 . . . . -127.3(12) ?
N3 C14 N4 C21 . . . . 176.6(14) ?
N3 C14 N4 Ru2 . . . . -1.(2) ?
C26 C21 N4 C14 . . . . 116.(2) ?
C22 C21 N4 C14 . . . . -63.(2) ?
C26 C21 N4 Ru2 . . . . -66.(2) ?
C22 C21 N4 Ru2 . . . . 114.9(14) ?
O5 C31 N5 C32 . . . . 0.(3) ?
C33 C32 N5 C31 . . . . -161.(2) ?
C37 C32 N5 C31 . . . . 17.(3) ?
O2 C27 O1 Ru1 . . . . -1.(2) ?
C28 C27 O1 Ru1 . . . . -177.1(11) ?
O1 C27 O2 Ru2 . . . . -3.(2) ?
C28 C27 O2 Ru2 . . . . 172.5(11) ?
O4 C29 O3 Ru1 . . . . -3.(2) ?
C30 C29 O3 Ru1 . . . . 173.5(12) ?
O3 C29 O4 Ru2 . . . . -2.2(19) ?
C30 C29 O4 Ru2 . . . . -179.1(13) ?
N5 C31 O5 Ru2 . . . . 168.7(13) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C16 H16 Cl1 4_566 0.93 2.90 3.737(17) 150.0 ?
C22 H22 Cl1 4_566 0.93 2.97 3.638(18) 129.6 ?
C28 H28B F3 3_646 0.96 2.47 3.35(2) 153.1 ?
C30 H30B F2A^a 4_456 0.96 2.44 3.15(4) 130.9 ?
C30 H30B F2B^b 4_456 0.96 2.40 3.01(3) 120.7 ?
C37 H37 O5 . 0.93 2.35 2.91(2) 118.9 ?



# start Validation Reply Form
_vrf_PLAT342_7_UCM               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02846 Ang. 
RESPONSE: The asymmetric unit displays a high degree of disorder that 
could only partially be modelled
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3_01946
_database_code_depnum_ccdc_archive 'CCDC 2122432'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            3_200K
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.50 H33 Cl4 F6 N6 O2 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1117.69

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.5237(13)
_cell_length_b                   12.0831(4)
_cell_length_c                   20.6065(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.2510(10)
_cell_angle_gamma                90
_cell_volume                     9426.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.1873
_cell_measurement_theta_max      26.3096
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4448

_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 16.6666

_diffrn_reflns_number            78266
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             8625
_reflns_number_gt                6588
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1938
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.187
_refine_ls_number_reflns         8625
_refine_ls_number_parameters     592
_refine_ls_number_restraints     12
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+84.1528P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.614
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.31605(18) 0.7370(5) 0.3768(3) 0.0268(14) Uani d . . . 1.000000 . .
H H1 0.294319 0.729786 0.381441 0.032000 Uiso calc U . R 1.000000 . .
C C2 0.31820(19) 0.9218(6) 0.4166(3) 0.0315(15) Uani d . . . 1.000000 . .
C C3 0.3001(2) 0.9074(7) 0.4596(4) 0.047(2) Uani d . . . 1.000000 . .
H H3 0.297918 0.835502 0.476065 0.056000 Uiso calc U . R 1.000000 . .
C C4 0.2853(3) 0.9972(7) 0.4787(5) 0.057(2) Uani d . . . 1.000000 . .
H H4 0.272787 0.987723 0.507972 0.068000 Uiso calc U . R 1.000000 . .
C C5 0.2888(3) 1.0991(7) 0.4547(5) 0.054(2) Uani d . . . 1.000000 . .
C C6 0.3073(3) 1.1177(7) 0.4140(5) 0.054(2) Uani d . . . 1.000000 . .
H H6 0.309915 1.190330 0.399069 0.065000 Uiso calc U . R 1.000000 . .
C C7 0.3222(2) 1.0276(6) 0.3954(4) 0.0406(18) Uani d . . . 1.000000 . .
H H7 0.335363 1.038468 0.367635 0.049000 Uiso calc U . R 1.000000 . .
C C8 0.30528(17) 0.5587(5) 0.3327(3) 0.0273(14) Uani d . . . 1.000000 . .
C C9 0.29890(19) 0.4979(6) 0.3827(4) 0.0326(15) Uani d . . . 1.000000 . .
H H9 0.310564 0.516980 0.431629 0.039000 Uiso calc U . R 1.000000 . .
C C10 0.2754(2) 0.4081(6) 0.3624(4) 0.0388(17) Uani d . . . 1.000000 . .
H H10 0.270720 0.366281 0.396586 0.047000 Uiso calc U . R 1.000000 . .
C C11 0.2594(2) 0.3829(6) 0.2911(5) 0.045(2) Uani d . . . 1.000000 . .
C C12 0.2652(2) 0.4419(7) 0.2401(4) 0.0449(19) Uani d . . . 1.000000 . .
H H12 0.253476 0.422236 0.191252 0.054000 Uiso calc U . R 1.000000 . .
C C13 0.28822(18) 0.5303(6) 0.2606(4) 0.0342(16) Uani d . . . 1.000000 . .
H H13 0.292527 0.571881 0.225841 0.041000 Uiso calc U . R 1.000000 . .
C C14 0.41371(18) 0.6977(5) 0.4966(3) 0.0278(14) Uani d . . . 1.000000 . .
H H14 0.426331 0.676488 0.544923 0.033000 Uiso calc U . R 1.000000 . .
C C15 0.40464(18) 0.8727(5) 0.5372(3) 0.0276(14) Uani d . . . 1.000000 . .
C C16 0.3938(2) 0.8328(6) 0.5874(4) 0.0433(19) Uani d . . . 1.000000 . .
H H16 0.387906 0.756771 0.586856 0.052000 Uiso calc U . R 1.000000 . .
C C17 0.3913(2) 0.9008(7) 0.6382(4) 0.049(2) Uani d . . . 1.000000 . .
H H17 0.383590 0.873220 0.672577 0.059000 Uiso calc U . R 1.000000 . .
C C18 0.4004(2) 1.0108(6) 0.6383(4) 0.0424(19) Uani d . . . 1.000000 . .
C C19 0.4104(2) 1.0541(6) 0.5883(4) 0.0398(18) Uani d . . . 1.000000 . .
H H19 0.415595 1.130659 0.588405 0.048000 Uiso calc U . R 1.000000 . .
C C20 0.41267(19) 0.9836(5) 0.5373(3) 0.0324(15) Uani d . . . 1.000000 . .
H H20 0.419822 1.011729 0.502241 0.039000 Uiso calc U . R 1.000000 . .
C C21 0.41939(17) 0.5131(5) 0.4704(3) 0.0248(13) Uani d . . . 1.000000 . .
C C22 0.45551(18) 0.4992(5) 0.5088(3) 0.0276(14) Uani d . . . 1.000000 . .
H H22 0.470845 0.561200 0.518648 0.033000 Uiso calc U . R 1.000000 . .
C C23 0.46926(19) 0.3950(6) 0.5330(4) 0.0337(16) Uani d . . . 1.000000 . .
H H23 0.493968 0.385060 0.558940 0.040000 Uiso calc U . R 1.000000 . .
C C24 0.4467(2) 0.3069(6) 0.5189(4) 0.0339(16) Uani d . . . 1.000000 . .
C C25 0.4105(2) 0.3182(5) 0.4810(4) 0.0330(16) Uani d . . . 1.000000 . .
H H25 0.395349 0.255845 0.471615 0.040000 Uiso calc U . R 1.000000 . .
C C26 0.39696(19) 0.4222(5) 0.4571(4) 0.0309(15) Uani d . . . 1.000000 . .
H H26 0.372202 0.431748 0.431531 0.037000 Uiso calc U . R 1.000000 . .
C C27 0.43517(18) 0.7905(5) 0.3352(3) 0.0259(14) Uani d . . . 1.000000 . .
H H27 0.454485 0.804582 0.322956 0.031000 Uiso calc U . R 1.000000 . .
C C28 0.43996(17) 0.9780(5) 0.3731(3) 0.0257(14) Uani d . . . 1.000000 . .
C C29 0.47585(18) 0.9870(6) 0.4060(4) 0.0322(15) Uani d . . . 1.000000 . .
H H29 0.489989 0.922361 0.421200 0.039000 Uiso calc U . R 1.000000 . .
C C30 0.4917(2) 1.0903(6) 0.4172(4) 0.0379(17) Uani d . . . 1.000000 . .
H H30 0.516694 1.097204 0.439694 0.045000 Uiso calc U . R 1.000000 . .
C C31 0.4708(2) 1.1821(6) 0.3952(4) 0.0333(16) Uani d . . . 1.000000 . .
C C32 0.4350(2) 1.1765(6) 0.3616(4) 0.0356(16) Uani d . . . 1.000000 . .
H H32 0.421057 1.241619 0.346354 0.043000 Uiso calc U . R 1.000000 . .
C C33 0.41944(19) 1.0720(5) 0.3504(4) 0.0315(15) Uani d . . . 1.000000 . .
H H33 0.394479 1.065364 0.327008 0.038000 Uiso calc U . R 1.000000 . .
C C34 0.43295(17) 0.6165(5) 0.2846(3) 0.0250(13) Uani d . . . 1.000000 . .
C C35 0.4280(2) 0.6441(6) 0.2172(4) 0.045(2) Uani d . . . 1.000000 . .
H H35 0.418408 0.714393 0.198525 0.054000 Uiso calc U . R 1.000000 . .
C C36 0.4371(3) 0.5696(7) 0.1751(4) 0.053(2) Uani d . . . 1.000000 . .
H H36 0.433408 0.587714 0.127641 0.064000 Uiso calc U . R 1.000000 . .
C C37 0.4513(2) 0.4713(6) 0.2043(4) 0.0360(16) Uani d . . . 1.000000 . .
C C38 0.45749(18) 0.4413(6) 0.2724(3) 0.0323(15) Uani d . . . 1.000000 . .
H H38 0.468136 0.372231 0.291404 0.039000 Uiso calc U . R 1.000000 . .
C C39 0.44782(18) 0.5144(6) 0.3129(3) 0.0308(15) Uani d . . . 1.000000 . .
H H39 0.451295 0.495132 0.360010 0.037000 Uiso calc U . R 1.000000 . .
C C40 0.33907(19) 0.8209(6) 0.2265(4) 0.0318(15) Uani d . . . 1.000000 . .
C C41 0.3177(2) 0.8571(7) 0.1503(4) 0.050(2) Uani d . . . 1.000000 . .
H H41A 0.333285 0.862784 0.125293 0.075000 Uiso calc U . R 1.000000 . .
H H41B 0.306944 0.929337 0.150034 0.075000 Uiso calc U . R 1.000000 . .
H H41C 0.299153 0.802569 0.126237 0.075000 Uiso calc U . R 1.000000 . .
Cl Cl1 0.36950(5) 0.47969(13) 0.29479(9) 0.0338(4) Uani d . . . 1.000000 . .
F F1 0.27364(19) 1.1878(5) 0.4724(3) 0.0829(19) Uani d . . . 1.000000 . .
F F2 0.23761(14) 0.2938(4) 0.2710(3) 0.0668(15) Uani d . . . 1.000000 . .
F F3 0.39910(15) 1.0796(4) 0.6899(2) 0.0590(14) Uani d . . . 1.000000 . .
F F4 0.46008(13) 0.2055(3) 0.5418(3) 0.0502(12) Uani d . . . 1.000000 . .
F F5 0.48659(13) 1.2835(3) 0.4075(2) 0.0489(11) Uani d . . . 1.000000 . .
F F6 0.45943(13) 0.3967(4) 0.1632(2) 0.0508(12) Uani d . . . 1.000000 . .
N N1 0.33325(15) 0.8318(4) 0.3940(3) 0.0266(12) Uani d . . . 1.000000 . .
N N2 0.32811(14) 0.6520(4) 0.3533(3) 0.0255(12) Uani d . . . 1.000000 . .
N N3 0.40534(15) 0.8027(4) 0.4815(3) 0.0260(12) Uani d . . . 1.000000 . .
N N4 0.40502(14) 0.6210(4) 0.4464(3) 0.0233(11) Uani d . . . 1.000000 . .
N N5 0.42282(15) 0.8717(4) 0.3613(3) 0.0260(12) Uani d . . . 1.000000 . .
N N6 0.42152(14) 0.6908(4) 0.3258(3) 0.0263(12) Uani d . . . 1.000000 . .
O O1 0.34830(13) 0.8951(4) 0.2751(2) 0.0317(11) Uani d . . . 1.000000 . .
O O2 0.34725(13) 0.7205(4) 0.2385(2) 0.0317(11) Uani d . . . 1.000000 . .
Ru Ru1 0.37838(2) 0.84758(4) 0.37846(3) 0.02247(17) Uani d . . . 1.000000 . .
Ru Ru2 0.37583(2) 0.66513(4) 0.34207(2) 0.02205(17) Uani d . . . 1.000000 . .
C C42A 0.2961(3) 0.8625(10) 0.7185(6) 0.042(3) Uani d . P D 0.604(4) A 1
H H42A 0.304542 0.939998 0.726532 0.051000 Uiso calc U P R 0.604(4) A 1
H H42B 0.277399 0.854776 0.736372 0.051000 Uiso calc U P R 0.604(4) A 1
Cl Cl2A 0.33097(13) 0.7745(4) 0.7665(2) 0.0574(6) Uani d . P D 0.604(4) A 1
Cl Cl3A 0.27731(11) 0.8343(3) 0.6242(2) 0.0574(6) Uani d . P D 0.604(4) A 1
C C42B 0.2888(10) 0.845(4) 0.6812(16) 0.042(3) Uani d . P D 0.146(4) A 2
H H42C 0.292375 0.922435 0.670833 0.051000 Uiso calc U P R 0.146(4) A 2
H H42D 0.270544 0.842374 0.700565 0.051000 Uiso calc U P R 0.146(4) A 2
Cl Cl2B 0.3293(6) 0.7855(18) 0.7433(10) 0.0574(6) Uani d . P D 0.146(4) A 2
Cl Cl3B 0.2755(4) 0.7612(14) 0.6017(8) 0.0574(6) Uani d . P D 0.146(4) A 2
C C43 0.3410(4) 0.4696(11) 0.6175(7) 0.065(6) Uani d . P D 0.500000 . .
H H43A 0.355875 0.402836 0.624147 0.078000 Uiso calc U P R 0.171(3) B 1
H H43B 0.344685 0.497228 0.665272 0.078000 Uiso calc U P R 0.171(3) B 1
H H43C 0.365429 0.480831 0.653779 0.078000 Uiso calc U P R 0.329(3) B 2
H H43D 0.326849 0.440755 0.642387 0.078000 Uiso calc U P R 0.329(3) B 2
Cl Cl4A 0.2986(3) 0.4346(11) 0.5731(7) 0.0574(6) Uani d . P D 0.171(3) B 1
Cl Cl5A 0.3549(4) 0.5708(11) 0.5742(7) 0.0574(6) Uani d . P D 0.171(3) B 1
Cl Cl4B 0.3421(2) 0.3677(6) 0.5566(4) 0.0574(6) Uani d . P D 0.329(3) B 2
Cl Cl5B 0.32357(19) 0.6006(6) 0.5800(4) 0.0574(6) Uani d . P D 0.329(3) B 2
C C44 0.5173(5) 0.0482(13) 0.2647(13) 0.0339(16) Uani d . P D 0.250000 C -1
H H44A 0.528671 0.058656 0.316901 0.041000 Uiso calc U P R 0.250000 C -1
H H44B 0.535429 0.057758 0.245423 0.041000 Uiso calc U P R 0.250000 C -1
Cl Cl6 0.48266(17) 0.1440(5) 0.2253(3) 0.0280(11) Uani d . P D 0.250000 C -1
Cl Cl7 0.4972(4) -0.0893(4) 0.2426(5) 0.0280(11) Uani d . P D 0.250000 C -1


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.318(8) ?
C1 N2 . 1.319(8) ?
C1 H1 . 0.950000 ?
C2 C7 . 1.382(10) ?
C2 C3 . 1.390(10) ?
C2 N1 . 1.423(8) ?
C3 C4 . 1.382(11) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.357(12) ?
C4 H4 . 0.950000 ?
C5 F1 . 1.367(9) ?
C5 C6 . 1.370(13) ?
C6 C7 . 1.381(10) ?
C6 H6 . 0.950000 ?
C7 H7 . 0.950000 ?
C8 C9 . 1.377(9) ?
C8 C13 . 1.401(9) ?
C8 N2 . 1.421(8) ?
C9 C10 . 1.403(10) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.374(11) ?
C10 H10 . 0.950000 ?
C11 F2 . 1.357(9) ?
C11 C12 . 1.371(12) ?
C12 C13 . 1.379(10) ?
C12 H12 . 0.950000 ?
C13 H13 . 0.950000 ?
C14 N3 . 1.319(8) ?
C14 N4 . 1.324(8) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.374(10) ?
C15 C20 . 1.381(9) ?
C15 N3 . 1.436(8) ?
C16 C17 . 1.367(10) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.380(11) ?
C17 H17 . 0.950000 ?
C18 C19 . 1.362(11) ?
C18 F3 . 1.369(8) ?
C19 C20 . 1.386(9) ?
C19 H19 . 0.950000 ?
C20 H20 . 0.950000 ?
C21 C22 . 1.389(9) ?
C21 C26 . 1.393(9) ?
C21 N4 . 1.435(8) ?
C22 C23 . 1.387(9) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.369(11) ?
C23 H23 . 0.950000 ?
C24 F4 . 1.347(8) ?
C24 C25 . 1.386(10) ?
C25 C26 . 1.382(9) ?
C25 H25 . 0.950000 ?
C26 H26 . 0.950000 ?
C27 N6 . 1.310(8) ?
C27 N5 . 1.320(8) ?
C27 H27 . 0.950000 ?
C28 C29 . 1.365(10) ?
C28 C33 . 1.381(9) ?
C28 N5 . 1.440(8) ?
C29 C30 . 1.386(10) ?
C29 H29 . 0.950000 ?
C30 C31 . 1.366(10) ?
C30 H30 . 0.950000 ?
C31 C32 . 1.359(11) ?
C31 F5 . 1.364(8) ?
C32 C33 . 1.394(10) ?
C32 H32 . 0.950000 ?
C33 H33 . 0.950000 ?
C34 C35 . 1.358(9) ?
C34 C39 . 1.395(9) ?
C34 N6 . 1.444(8) ?
C35 C36 . 1.406(10) ?
C35 H35 . 0.950000 ?
C36 C37 . 1.352(11) ?
C36 H36 . 0.950000 ?
C37 C38 . 1.369(9) ?
C37 F6 . 1.371(7) ?
C38 C39 . 1.382(9) ?
C38 H38 . 0.950000 ?
C39 H39 . 0.950000 ?
C40 O2 . 1.256(8) ?
C40 O1 . 1.280(8) ?
C40 C41 . 1.517(10) ?
C41 H41A . 0.980000 ?
C41 H41B . 0.980000 ?
C41 H41C . 0.980000 ?
Cl1 Ru2 . 2.4144(16) ?
N1 Ru1 . 2.036(5) ?
N2 Ru2 . 2.093(5) ?
N3 Ru1 . 2.025(5) ?
N4 Ru2 . 2.057(5) ?
N5 Ru1 . 2.037(5) ?
N6 Ru2 . 2.082(5) ?
O1 Ru1 . 2.059(4) ?
O2 Ru2 . 2.082(4) ?
Ru1 Ru2 . 2.3169(7) ?
C42A Cl2A . 1.742(12) ?
C42A Cl3A . 1.803(11) ?
C42A H42A . 0.990000 ?
C42A H42B . 0.990000 ?
C42B Cl2B . 1.79(2) ?
C42B Cl3B . 1.81(2) ?
C42B H42C . 0.990000 ?
C42B H42D . 0.990000 ?
C43 Cl4A . 1.674(16) ?
C43 Cl5A . 1.744(14) ?
C43 Cl4B . 1.772(14) ?
C43 Cl5B . 1.779(13) ?
C43 H43A . 0.990000 ?
C43 H43B . 0.990000 ?
C43 H43C . 0.990000 ?
C43 H43D . 0.990000 ?
C44 Cl6 . 1.764(13) ?
C44 Cl7 . 1.832(17) ?
C44 H44A . 0.990000 ?
C44 H44B . 0.990000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 122.0(6) ?
N1 C1 H1 . . 119.000000 ?
N2 C1 H1 . . 119.000000 ?
C7 C2 C3 . . 118.9(7) ?
C7 C2 N1 . . 118.6(6) ?
C3 C2 N1 . . 122.5(6) ?
C4 C3 C2 . . 120.3(8) ?
C4 C3 H3 . . 119.800000 ?
C2 C3 H3 . . 119.800000 ?
C5 C4 C3 . . 118.8(8) ?
C5 C4 H4 . . 120.600000 ?
C3 C4 H4 . . 120.600000 ?
C4 C5 F1 . . 118.9(8) ?
C4 C5 C6 . . 123.0(7) ?
F1 C5 C6 . . 118.1(8) ?
C5 C6 C7 . . 117.8(8) ?
C5 C6 H6 . . 121.100000 ?
C7 C6 H6 . . 121.100000 ?
C6 C7 C2 . . 121.2(7) ?
C6 C7 H7 . . 119.400000 ?
C2 C7 H7 . . 119.400000 ?
C9 C8 C13 . . 119.6(6) ?
C9 C8 N2 . . 120.6(6) ?
C13 C8 N2 . . 119.7(6) ?
C8 C9 C10 . . 120.8(6) ?
C8 C9 H9 . . 119.600000 ?
C10 C9 H9 . . 119.600000 ?
C11 C10 C9 . . 117.5(7) ?
C11 C10 H10 . . 121.200000 ?
C9 C10 H10 . . 121.200000 ?
F2 C11 C12 . . 118.9(7) ?
F2 C11 C10 . . 118.1(8) ?
C12 C11 C10 . . 123.0(7) ?
C11 C12 C13 . . 119.0(7) ?
C11 C12 H12 . . 120.500000 ?
C13 C12 H12 . . 120.500000 ?
C12 C13 C8 . . 120.0(7) ?
C12 C13 H13 . . 120.000000 ?
C8 C13 H13 . . 120.000000 ?
N3 C14 N4 . . 121.8(6) ?
N3 C14 H14 . . 119.100000 ?
N4 C14 H14 . . 119.100000 ?
C16 C15 C20 . . 119.5(6) ?
C16 C15 N3 . . 121.1(6) ?
C20 C15 N3 . . 119.2(6) ?
C17 C16 C15 . . 121.1(7) ?
C17 C16 H16 . . 119.400000 ?
C15 C16 H16 . . 119.400000 ?
C16 C17 C18 . . 118.2(7) ?
C16 C17 H17 . . 120.900000 ?
C18 C17 H17 . . 120.900000 ?
C19 C18 F3 . . 118.4(7) ?
C19 C18 C17 . . 122.5(6) ?
F3 C18 C17 . . 119.1(7) ?
C18 C19 C20 . . 118.3(7) ?
C18 C19 H19 . . 120.900000 ?
C20 C19 H19 . . 120.900000 ?
C15 C20 C19 . . 120.4(6) ?
C15 C20 H20 . . 119.800000 ?
C19 C20 H20 . . 119.800000 ?
C22 C21 C26 . . 119.7(6) ?
C22 C21 N4 . . 120.4(6) ?
C26 C21 N4 . . 119.9(6) ?
C23 C22 C21 . . 120.2(6) ?
C23 C22 H22 . . 119.900000 ?
C21 C22 H22 . . 119.900000 ?
C24 C23 C22 . . 119.0(7) ?
C24 C23 H23 . . 120.500000 ?
C22 C23 H23 . . 120.500000 ?
F4 C24 C23 . . 119.0(7) ?
F4 C24 C25 . . 118.9(7) ?
C23 C24 C25 . . 122.1(6) ?
C26 C25 C24 . . 118.7(6) ?
C26 C25 H25 . . 120.700000 ?
C24 C25 H25 . . 120.700000 ?
C25 C26 C21 . . 120.3(6) ?
C25 C26 H26 . . 119.800000 ?
C21 C26 H26 . . 119.800000 ?
N6 C27 N5 . . 121.8(6) ?
N6 C27 H27 . . 119.100000 ?
N5 C27 H27 . . 119.100000 ?
C29 C28 C33 . . 119.9(6) ?
C29 C28 N5 . . 121.2(6) ?
C33 C28 N5 . . 118.9(6) ?
C28 C29 C30 . . 120.1(6) ?
C28 C29 H29 . . 119.900000 ?
C30 C29 H29 . . 119.900000 ?
C31 C30 C29 . . 118.8(7) ?
C31 C30 H30 . . 120.600000 ?
C29 C30 H30 . . 120.600000 ?
C32 C31 F5 . . 118.8(6) ?
C32 C31 C30 . . 122.8(6) ?
F5 C31 C30 . . 118.4(7) ?
C31 C32 C33 . . 117.7(7) ?
C31 C32 H32 . . 121.200000 ?
C33 C32 H32 . . 121.200000 ?
C28 C33 C32 . . 120.6(7) ?
C28 C33 H33 . . 119.700000 ?
C32 C33 H33 . . 119.700000 ?
C35 C34 C39 . . 120.0(6) ?
C35 C34 N6 . . 120.0(6) ?
C39 C34 N6 . . 120.0(5) ?
C34 C35 C36 . . 120.5(7) ?
C34 C35 H35 . . 119.700000 ?
C36 C35 H35 . . 119.700000 ?
C37 C36 C35 . . 117.7(7) ?
C37 C36 H36 . . 121.100000 ?
C35 C36 H36 . . 121.100000 ?
C36 C37 C38 . . 123.7(6) ?
C36 C37 F6 . . 118.4(6) ?
C38 C37 F6 . . 118.0(6) ?
C37 C38 C39 . . 118.0(6) ?
C37 C38 H38 . . 121.000000 ?
C39 C38 H38 . . 121.000000 ?
C38 C39 C34 . . 120.0(6) ?
C38 C39 H39 . . 120.000000 ?
C34 C39 H39 . . 120.000000 ?
O2 C40 O1 . . 123.6(6) ?
O2 C40 C41 . . 118.5(6) ?
O1 C40 C41 . . 117.9(6) ?
C40 C41 H41A . . 109.500000 ?
C40 C41 H41B . . 109.500000 ?
H41A C41 H41B . . 109.500000 ?
C40 C41 H41C . . 109.500000 ?
H41A C41 H41C . . 109.500000 ?
H41B C41 H41C . . 109.500000 ?
C1 N1 C2 . . 119.3(6) ?
C1 N1 Ru1 . . 118.1(4) ?
C2 N1 Ru1 . . 122.4(4) ?
C1 N2 C8 . . 114.9(5) ?
C1 N2 Ru2 . . 120.0(4) ?
C8 N2 Ru2 . . 125.0(4) ?
C14 N3 C15 . . 117.8(5) ?
C14 N3 Ru1 . . 118.9(4) ?
C15 N3 Ru1 . . 119.8(4) ?
C14 N4 C21 . . 115.2(5) ?
C14 N4 Ru2 . . 119.3(4) ?
C21 N4 Ru2 . . 125.3(4) ?
C27 N5 C28 . . 118.9(5) ?
C27 N5 Ru1 . . 119.7(4) ?
C28 N5 Ru1 . . 121.3(4) ?
C27 N6 C34 . . 115.6(5) ?
C27 N6 Ru2 . . 118.7(4) ?
C34 N6 Ru2 . . 122.9(4) ?
C40 O1 Ru1 . . 118.2(4) ?
C40 O2 Ru2 . . 120.4(4) ?
N3 Ru1 N1 . . 87.6(2) ?
N3 Ru1 N5 . . 94.0(2) ?
N1 Ru1 N5 . . 177.0(2) ?
N3 Ru1 O1 . . 176.4(2) ?
N1 Ru1 O1 . . 89.0(2) ?
N5 Ru1 O1 . . 89.3(2) ?
N3 Ru1 Ru2 . . 90.97(15) ?
N1 Ru1 Ru2 . . 92.24(15) ?
N5 Ru1 Ru2 . . 90.25(15) ?
O1 Ru1 Ru2 . . 90.18(13) ?
N4 Ru2 N6 . . 91.3(2) ?
N4 Ru2 O2 . . 176.23(19) ?
N6 Ru2 O2 . . 87.7(2) ?
N4 Ru2 N2 . . 92.5(2) ?
N6 Ru2 N2 . . 174.9(2) ?
O2 Ru2 N2 . . 88.3(2) ?
N4 Ru2 Ru1 . . 88.81(15) ?
N6 Ru2 Ru1 . . 89.24(15) ?
O2 Ru2 Ru1 . . 87.54(13) ?
N2 Ru2 Ru1 . . 87.48(14) ?
N4 Ru2 Cl1 . . 95.80(15) ?
N6 Ru2 Cl1 . . 91.65(15) ?
O2 Ru2 Cl1 . . 87.86(13) ?
N2 Ru2 Cl1 . . 91.32(14) ?
Ru1 Ru2 Cl1 . . 175.28(5) ?
Cl2A C42A Cl3A . . 112.8(6) ?
Cl2A C42A H42A . . 109.000000 ?
Cl3A C42A H42A . . 109.000000 ?
Cl2A C42A H42B . . 109.000000 ?
Cl3A C42A H42B . . 109.000000 ?
H42A C42A H42B . . 107.800000 ?
Cl2B C42B Cl3B . . 105.9(16) ?
Cl2B C42B H42C . . 110.600000 ?
Cl3B C42B H42C . . 110.600000 ?
Cl2B C42B H42D . . 110.600000 ?
Cl3B C42B H42D . . 110.600000 ?
H42C C42B H42D . . 108.700000 ?
Cl4A C43 Cl5A . . 113.1(9) ?
Cl4B C43 Cl5B . . 115.8(7) ?
Cl4A C43 H43A . . 109.000000 ?
Cl5A C43 H43A . . 109.000000 ?
Cl4A C43 H43B . . 109.000000 ?
Cl5A C43 H43B . . 109.000000 ?
H43A C43 H43B . . 107.800000 ?
Cl4B C43 H43C . . 108.300000 ?
Cl5B C43 H43C . . 108.300000 ?
Cl4B C43 H43D . . 108.300000 ?
Cl5B C43 H43D . . 108.300000 ?
H43C C43 H43D . . 107.400000 ?
Cl6 C44 Cl7 . . 106.2(10) ?
Cl6 C44 H44A . . 110.500000 ?
Cl7 C44 H44A . . 110.500000 ?
Cl6 C44 H44B . . 110.500000 ?
Cl7 C44 H44B . . 110.500000 ?
H44A C44 H44B . . 108.700000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C2 C3 C4 . . . . 2.4(12) ?
N1 C2 C3 C4 . . . . -178.5(8) ?
C2 C3 C4 C5 . . . . -0.2(14) ?
C3 C4 C5 F1 . . . . 178.9(9) ?
C3 C4 C5 C6 . . . . -1.9(16) ?
C4 C5 C6 C7 . . . . 1.7(15) ?
F1 C5 C6 C7 . . . . -179.1(8) ?
C5 C6 C7 C2 . . . . 0.6(14) ?
C3 C2 C7 C6 . . . . -2.6(12) ?
N1 C2 C7 C6 . . . . 178.2(8) ?
C13 C8 C9 C10 . . . . -0.3(10) ?
N2 C8 C9 C10 . . . . 177.7(6) ?
C8 C9 C10 C11 . . . . 0.6(11) ?
C9 C10 C11 F2 . . . . 177.6(7) ?
C9 C10 C11 C12 . . . . -0.7(12) ?
F2 C11 C12 C13 . . . . -177.9(7) ?
C10 C11 C12 C13 . . . . 0.5(12) ?
C11 C12 C13 C8 . . . . -0.1(11) ?
C9 C8 C13 C12 . . . . 0.1(10) ?
N2 C8 C13 C12 . . . . -178.0(7) ?
C20 C15 C16 C17 . . . . -1.0(13) ?
N3 C15 C16 C17 . . . . -176.5(8) ?
C15 C16 C17 C18 . . . . -0.7(14) ?
C16 C17 C18 C19 . . . . 2.5(14) ?
C16 C17 C18 F3 . . . . -178.1(8) ?
F3 C18 C19 C20 . . . . 178.1(7) ?
C17 C18 C19 C20 . . . . -2.5(13) ?
C16 C15 C20 C19 . . . . 1.0(11) ?
N3 C15 C20 C19 . . . . 176.5(6) ?
C18 C19 C20 C15 . . . . 0.7(12) ?
C26 C21 C22 C23 . . . . 1.0(9) ?
N4 C21 C22 C23 . . . . 178.9(6) ?
C21 C22 C23 C24 . . . . -0.6(10) ?
C22 C23 C24 F4 . . . . 179.4(6) ?
C22 C23 C24 C25 . . . . 0.2(10) ?
F4 C24 C25 C26 . . . . -179.5(6) ?
C23 C24 C25 C26 . . . . -0.3(10) ?
C24 C25 C26 C21 . . . . 0.7(10) ?
C22 C21 C26 C25 . . . . -1.1(10) ?
N4 C21 C26 C25 . . . . -179.0(6) ?
C33 C28 C29 C30 . . . . 0.5(10) ?
N5 C28 C29 C30 . . . . -179.5(6) ?
C28 C29 C30 C31 . . . . 0.5(10) ?
C29 C30 C31 C32 . . . . -1.2(11) ?
C29 C30 C31 F5 . . . . 178.9(6) ?
F5 C31 C32 C33 . . . . -179.2(6) ?
C30 C31 C32 C33 . . . . 0.8(11) ?
C29 C28 C33 C32 . . . . -0.8(10) ?
N5 C28 C33 C32 . . . . 179.1(6) ?
C31 C32 C33 C28 . . . . 0.2(10) ?
C39 C34 C35 C36 . . . . 1.4(12) ?
N6 C34 C35 C36 . . . . -176.2(8) ?
C34 C35 C36 C37 . . . . -1.1(14) ?
C35 C36 C37 C38 . . . . -0.6(14) ?
C35 C36 C37 F6 . . . . 178.4(8) ?
C36 C37 C38 C39 . . . . 1.9(12) ?
F6 C37 C38 C39 . . . . -177.2(7) ?
C37 C38 C39 C34 . . . . -1.5(11) ?
C35 C34 C39 C38 . . . . -0.1(11) ?
N6 C34 C39 C38 . . . . 177.5(6) ?
N2 C1 N1 C2 . . . . 177.7(6) ?
N2 C1 N1 Ru1 . . . . 3.2(8) ?
C7 C2 N1 C1 . . . . -142.3(7) ?
C3 C2 N1 C1 . . . . 38.6(10) ?
C7 C2 N1 Ru1 . . . . 31.9(8) ?
C3 C2 N1 Ru1 . . . . -147.2(6) ?
N1 C1 N2 C8 . . . . -176.1(6) ?
N1 C1 N2 Ru2 . . . . -0.2(9) ?
C9 C8 N2 C1 . . . . -68.0(8) ?
C13 C8 N2 C1 . . . . 110.0(7) ?
C9 C8 N2 Ru2 . . . . 116.3(6) ?
C13 C8 N2 Ru2 . . . . -65.7(7) ?
N4 C14 N3 C15 . . . . 159.2(6) ?
N4 C14 N3 Ru1 . . . . 0.1(9) ?
C16 C15 N3 C14 . . . . -35.0(10) ?
C20 C15 N3 C14 . . . . 149.6(7) ?
C16 C15 N3 Ru1 . . . . 124.0(7) ?
C20 C15 N3 Ru1 . . . . -51.5(8) ?
N3 C14 N4 C21 . . . . 173.2(6) ?
N3 C14 N4 Ru2 . . . . -2.6(9) ?
C22 C21 N4 C14 . . . . -53.9(8) ?
C26 C21 N4 C14 . . . . 124.0(6) ?
C22 C21 N4 Ru2 . . . . 121.7(5) ?
C26 C21 N4 Ru2 . . . . -60.4(7) ?
N6 C27 N5 C28 . . . . 177.5(6) ?
N6 C27 N5 Ru1 . . . . -6.2(9) ?
C29 C28 N5 C27 . . . . -46.3(9) ?
C33 C28 N5 C27 . . . . 133.7(6) ?
C29 C28 N5 Ru1 . . . . 137.4(5) ?
C33 C28 N5 Ru1 . . . . -42.5(7) ?
N5 C27 N6 C34 . . . . 168.6(6) ?
N5 C27 N6 Ru2 . . . . 6.7(9) ?
C35 C34 N6 C27 . . . . -57.8(9) ?
C39 C34 N6 C27 . . . . 124.6(7) ?
C35 C34 N6 Ru2 . . . . 103.2(7) ?
C39 C34 N6 Ru2 . . . . -74.4(7) ?
O2 C40 O1 Ru1 . . . . 0.3(9) ?
C41 C40 O1 Ru1 . . . . -178.4(5) ?
O1 C40 O2 Ru2 . . . . 2.3(9) ?
C41 C40 O2 Ru2 . . . . -179.0(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 Cl3A^a . 0.95 2.97 3.713(10) 135.8 ?
C9 H9 Cl5A^a . 0.95 2.83 3.770(15) 171.3 ?
C9 H9 Cl4B^b . 0.95 2.97 3.641(10) 128.5 ?
C10 H10 F1 1_545 0.95 2.64 3.517(10) 154.3 ?
C14 H14 F6 6_566 0.95 2.42 3.367(8) 173.8 ?
C16 H16 Cl5A^a . 0.95 2.59 3.515(15) 164.6 ?
C19 H19 F4 1_565 0.95 2.57 3.187(9) 122.7 ?
C22 H22 F5 5_676 0.95 2.60 3.499(8) 158.4 ?
C29 H29 F4 5_666 0.95 2.44 3.361(8) 162.4 ?
C35 H35 F3 6_575 0.95 2.60 3.514(9) 161.8 ?
C38 H38 F5 1_545 0.95 2.44 3.175(8) 134.0 ?
C41 H41A F3 6_575 0.98 2.60 3.225(11) 122.1 ?
C42A^a H42A^a O1 6_576 0.99 2.60 3.544(14) 158.8 ?
C43 H43B^a Cl1 6_566 0.99 2.45 3.401(13) 160.9 ?
C43 H43D^b O2 6_566 0.99 2.66 3.321(13) 124.7 ?



####################################################################### 
# 
# 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_5_03201
_database_code_depnum_ccdc_archive 'CCDC 2122434'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.25 H26.50 Cl1.50 F3 N3 O8 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         824.32

_chemical_melting_point          ?

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   39.2728(12)
_cell_length_b                   39.2728(12)
_cell_length_c                   10.8904(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14546.5(10)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.4507
_cell_measurement_theta_max      24.3341
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.068
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7371

_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            138955
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             5898
_reflns_number_gt                4391
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1282
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.050
_refine_ls_number_reflns         5898
_refine_ls_number_parameters     402
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+42.8581P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.53930(15) 0.44946(15) 0.4076(5) 0.0362(12) Uani d . . . 1 . .
H H1 0.538599 0.464206 0.341866 0.043000 Uiso calc U . R 1 . .
C C2 0.51423(15) 0.39686(14) 0.2701(5) 0.0338(12) Uani d . . . 1 . .
C C3 0.47594(16) 0.36833(16) 0.2422(5) 0.0436(13) Uani d . . . 1 . .
H H3 0.456819 0.358296 0.303184 0.052000 Uiso calc U . R 1 . .
C C4 0.46643(18) 0.35483(17) 0.1216(6) 0.0534(16) Uani d . . . 1 . .
H H4 0.440901 0.335841 0.100758 0.064000 Uiso calc U . R 1 . .
C C5 0.4950(2) 0.36991(17) 0.0358(5) 0.0497(15) Uani d . . . 1 . .
C C6 0.53266(19) 0.39808(19) 0.0608(6) 0.0584(17) Uani d . . . 1 . .
H H6 0.551490 0.408115 -0.001097 0.070000 Uiso calc U . R 1 . .
C C7 0.54237(17) 0.41152(17) 0.1802(5) 0.0478(15) Uani d . . . 1 . .
H H7 0.568034 0.430528 0.199433 0.057000 Uiso calc U . R 1 . .
C C8 0.56576(15) 0.50763(14) 0.5209(5) 0.0345(12) Uani d . . . 1 . .
C C9 0.54621(17) 0.51852(17) 0.6001(6) 0.0477(14) Uani d . . . 1 . .
H H9 0.526436 0.499645 0.649386 0.057000 Uiso calc U . R 1 . .
C C10 0.55539(19) 0.55752(18) 0.6084(6) 0.0536(16) Uani d . . . 1 . .
H H10 0.541454 0.564848 0.660710 0.064000 Uiso calc U . R 1 . .
C C11 0.5846(2) 0.58413(17) 0.5395(7) 0.0559(17) Uani d . . . 1 . .
C C12 0.6054(2) 0.57494(18) 0.4596(7) 0.0608(18) Uani d . . . 1 . .
H H12 0.625844 0.594241 0.413232 0.073000 Uiso calc U . R 1 . .
C C13 0.59491(17) 0.53532(17) 0.4496(6) 0.0501(15) Uani d . . . 1 . .
H H13 0.607943 0.527891 0.393926 0.060000 Uiso calc U . R 1 . .
C C14 0.48122(16) 0.39758(16) 0.6965(5) 0.0392(13) Uani d . . . 1 . .
C C15 0.44486(17) 0.39175(18) 0.7570(6) 0.0550(16) Uani d . . . 1 . .
H H15A 0.446409 0.416748 0.767825 0.082000 Uiso calc U . R 1 . .
H H15B 0.442088 0.379566 0.835570 0.082000 Uiso calc U . R 1 . .
H H15C 0.422550 0.375177 0.706644 0.082000 Uiso calc U . R 1 . .
C C16 0.55817(16) 0.36927(16) 0.7679(5) 0.0392(13) Uani d . . . 1 . .
C C17 0.5664(2) 0.34740(18) 0.8622(6) 0.0615(18) Uani d . . . 1 . .
H H17A 0.588982 0.365418 0.909279 0.092000 Uiso calc U . R 1 . .
H H17B 0.571567 0.328521 0.823084 0.092000 Uiso calc U . R 1 . .
H H17C 0.544105 0.334037 0.915544 0.092000 Uiso calc U . R 1 . .
C C18 0.61203(17) 0.42023(17) 0.4915(5) 0.0422(13) Uani d . . . 1 . .
C C19 0.64966(18) 0.4261(2) 0.4382(7) 0.0638(18) Uani d . . . 1 . .
H H19A 0.663778 0.451684 0.401254 0.096000 Uiso calc U . R 1 . .
H H19B 0.644000 0.406373 0.376980 0.096000 Uiso calc U . R 1 . .
H H19C 0.665368 0.424011 0.502038 0.096000 Uiso calc U . R 1 . .
C C20 0.60868(16) 0.48896(16) 0.8741(5) 0.0420(13) Uani d . . . 1 . .
H H20 0.611460 0.467144 0.888759 0.050000 Uiso calc U . R 1 . .
C C21 0.61971(15) 0.55073(16) 0.9651(5) 0.0389(13) Uani d . . . 1 . .
C C22 0.62896(17) 0.57134(18) 1.0746(6) 0.0510(15) Uani d . . . 1 . .
H H22 0.634185 0.560928 1.144017 0.061000 Uiso calc U . R 1 . .
C C23 0.63051(18) 0.6072(2) 1.0819(6) 0.0564(17) Uani d . . . 1 . .
H H23 0.637405 0.621406 1.154749 0.068000 Uiso calc U . R 1 . .
C C24 0.62169(19) 0.62104(18) 0.9795(7) 0.0574(17) Uani d . . . 1 . .
C C25 0.6132(2) 0.60242(19) 0.8715(7) 0.0675(19) Uani d . . . 1 . .
H H25 0.608004 0.613329 0.803221 0.081000 Uiso calc U . R 1 . .
C C26 0.6121(2) 0.56621(18) 0.8619(6) 0.0604(18) Uani d . . . 1 . .
H H26 0.606441 0.552934 0.787353 0.072000 Uiso calc U . R 1 . .
Cl Cl1 0.48633(4) 0.31197(4) 0.44460(13) 0.0461(4) Uani d . . . 1 . .
F F1 0.48588(13) 0.35587(11) -0.0811(3) 0.0771(12) Uani d . . . 1 . .
F F2 0.59499(13) 0.62249(10) 0.5504(4) 0.0869(14) Uani d . . . 1 . .
F F3 0.62286(14) 0.65638(12) 0.9857(5) 0.0914(14) Uani d . . . 1 . .
N N1 0.52471(12) 0.41148(12) 0.3931(4) 0.0334(10) Uani d . . . 1 . .
N N2 0.55488(12) 0.46735(11) 0.5119(4) 0.0341(10) Uani d . . . 1 . .
N N3 0.61992(13) 0.51517(13) 0.9627(4) 0.0445(12) Uani d . . . 1 . .
H H3A 0.628583 0.509739 1.028007 0.053000 Uiso calc U . R 1 . .
O O1 0.47881(10) 0.37370(10) 0.6153(3) 0.0381(8) Uani d . . . 1 . .
O O2 0.51360(11) 0.42732(10) 0.7297(3) 0.0404(9) Uani d . . . 1 . .
O O3 0.53668(11) 0.35057(10) 0.6781(3) 0.0397(9) Uani d . . . 1 . .
O O4 0.57303(10) 0.40616(10) 0.7800(3) 0.0399(9) Uani d . . . 1 . .
O O5 0.58025(11) 0.38913(11) 0.4623(3) 0.0417(9) Uani d . . . 1 . .
O O6 0.61350(10) 0.44593(11) 0.5653(3) 0.0420(9) Uani d . . . 1 . .
O O7 0.59492(11) 0.49023(10) 0.7742(3) 0.0436(9) Uani d . . . 1 . .
Ru Ru1 0.52880(2) 0.38043(2) 0.53454(4) 0.03086(14) Uani d . . . 1 . .
Ru Ru2 0.56333(2) 0.43714(2) 0.64549(4) 0.03138(14) Uani d . . . 1 . .
Cl Cl2 0.52000(16) 0.49758(17) 0.1131(5) 0.1059(16) Uiso d . P D 0.5 A 1
C C27 0.5084(9) 0.4865(9) -0.0413(17) 0.077(8) Uiso d . P D 0.25 A 1
H H27A 0.532874 0.496982 -0.086358 0.092000 Uiso calc U P R 0.25 A 1
H H27B 0.495026 0.458084 -0.049621 0.092000 Uiso calc U P R 0.25 A 1
O O8W 0.6223(5) 0.3316(5) 0.5994(16) 0.054(4) Uiso d . P . 0.25 B 1
O O9W 0.5053(3) 0.4755(3) 0.0816(10) 0.077(3) Uiso d . P . 0.5 C 2
O O10W 0.5646(6) 0.3005(6) 0.5587(19) 0.074(5) Uiso d . P . 0.25 D 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.313(6) ?
C1 N2 . 1.315(6) ?
C2 C7 . 1.369(7) ?
C2 C3 . 1.387(7) ?
C2 N1 . 1.435(6) ?
C3 C4 . 1.395(8) ?
C4 C5 . 1.349(9) ?
C5 C6 . 1.359(8) ?
C5 F1 . 1.363(6) ?
C6 C7 . 1.383(8) ?
C8 C9 . 1.358(8) ?
C8 C13 . 1.360(8) ?
C8 N2 . 1.421(6) ?
C9 C10 . 1.390(8) ?
C10 C11 . 1.332(9) ?
C11 F2 . 1.355(7) ?
C11 C12 . 1.360(9) ?
C12 C13 . 1.400(8) ?
C14 O1 . 1.258(6) ?
C14 O2 . 1.275(6) ?
C14 C15 . 1.482(8) ?
C16 O3 . 1.260(6) ?
C16 O4 . 1.269(6) ?
C16 C17 . 1.475(8) ?
C18 O6 . 1.269(7) ?
C18 O5 . 1.276(7) ?
C18 C19 . 1.495(8) ?
C20 O7 . 1.226(6) ?
C20 N3 . 1.316(7) ?
C21 C26 . 1.379(8) ?
C21 C22 . 1.384(8) ?
C21 N3 . 1.401(7) ?
C22 C23 . 1.379(8) ?
C23 C24 . 1.360(9) ?
C24 C25 . 1.336(9) ?
C24 F3 . 1.367(7) ?
C25 C26 . 1.406(9) ?
Cl1 Ru1 . 2.5469(13) ?
N1 Ru1 . 2.020(4) ?
N2 Ru2 . 2.007(4) ?
O1 Ru1 . 2.044(3) ?
O2 Ru2 . 2.013(4) ?
O3 Ru1 . 2.068(3) ?
O4 Ru2 . 2.058(3) ?
O5 Ru1 . 2.032(4) ?
O6 Ru2 . 2.021(4) ?
O7 Ru2 . 2.295(3) ?
Ru1 Ru2 . 2.2888(6) ?
Cl2 C27 10_665 1.715(17) ?
Cl2 C27 . 1.740(17) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 122.2(5) ?
C7 C2 C3 . . 120.3(5) ?
C7 C2 N1 . . 119.3(5) ?
C3 C2 N1 . . 120.4(5) ?
C2 C3 C4 . . 119.3(5) ?
C5 C4 C3 . . 118.6(5) ?
C4 C5 C6 . . 123.2(5) ?
C4 C5 F1 . . 118.4(5) ?
C6 C5 F1 . . 118.4(6) ?
C5 C6 C7 . . 118.6(6) ?
C2 C7 C6 . . 120.1(5) ?
C9 C8 C13 . . 119.5(5) ?
C9 C8 N2 . . 119.4(5) ?
C13 C8 N2 . . 121.0(5) ?
C8 C9 C10 . . 120.8(6) ?
C11 C10 C9 . . 118.4(6) ?
C10 C11 F2 . . 119.0(6) ?
C10 C11 C12 . . 123.3(6) ?
F2 C11 C12 . . 117.7(6) ?
C11 C12 C13 . . 117.5(6) ?
C8 C13 C12 . . 120.5(6) ?
O1 C14 O2 . . 123.4(5) ?
O1 C14 C15 . . 119.3(5) ?
O2 C14 C15 . . 117.2(5) ?
O3 C16 O4 . . 122.5(5) ?
O3 C16 C17 . . 118.6(5) ?
O4 C16 C17 . . 118.9(5) ?
O6 C18 O5 . . 123.6(5) ?
O6 C18 C19 . . 118.4(5) ?
O5 C18 C19 . . 118.0(5) ?
O7 C20 N3 . . 126.9(5) ?
C26 C21 C22 . . 119.7(5) ?
C26 C21 N3 . . 122.3(5) ?
C22 C21 N3 . . 118.0(5) ?
C23 C22 C21 . . 120.7(6) ?
C24 C23 C22 . . 118.1(6) ?
C25 C24 C23 . . 123.1(6) ?
C25 C24 F3 . . 118.1(6) ?
C23 C24 F3 . . 118.7(6) ?
C24 C25 C26 . . 119.4(7) ?
C21 C26 C25 . . 118.8(6) ?
C1 N1 C2 . . 116.2(4) ?
C1 N1 Ru1 . . 118.2(3) ?
C2 N1 Ru1 . . 124.3(3) ?
C1 N2 C8 . . 117.1(4) ?
C1 N2 Ru2 . . 118.7(3) ?
C8 N2 Ru2 . . 124.2(3) ?
C20 N3 C21 . . 128.8(5) ?
C14 O1 Ru1 . . 119.8(3) ?
C14 O2 Ru2 . . 118.3(3) ?
C16 O3 Ru1 . . 120.2(3) ?
C16 O4 Ru2 . . 119.0(3) ?
C18 O5 Ru1 . . 118.6(3) ?
C18 O6 Ru2 . . 119.0(3) ?
C20 O7 Ru2 . . 123.6(3) ?
N1 Ru1 O5 . . 88.60(16) ?
N1 Ru1 O1 . . 92.58(16) ?
O5 Ru1 O1 . . 176.77(15) ?
N1 Ru1 O3 . . 176.50(16) ?
O5 Ru1 O3 . . 88.28(15) ?
O1 Ru1 O3 . . 90.45(14) ?
N1 Ru1 Ru2 . . 90.14(11) ?
O5 Ru1 Ru2 . . 89.16(10) ?
O1 Ru1 Ru2 . . 87.83(10) ?
O3 Ru1 Ru2 . . 88.22(10) ?
N1 Ru1 Cl1 . . 97.83(12) ?
O5 Ru1 Cl1 . . 95.73(11) ?
O1 Ru1 Cl1 . . 87.09(10) ?
O3 Ru1 Cl1 . . 84.07(10) ?
Ru2 Ru1 Cl1 . . 170.73(4) ?
N2 Ru2 O2 . . 90.69(16) ?
N2 Ru2 O6 . . 91.21(16) ?
O2 Ru2 O6 . . 178.10(15) ?
N2 Ru2 O4 . . 178.64(16) ?
O2 Ru2 O4 . . 90.64(15) ?
O6 Ru2 O4 . . 87.46(15) ?
N2 Ru2 Ru1 . . 90.00(11) ?
O2 Ru2 Ru1 . . 90.46(10) ?
O6 Ru2 Ru1 . . 89.47(10) ?
O4 Ru2 Ru1 . . 89.73(10) ?
N2 Ru2 O7 . . 94.58(15) ?
O2 Ru2 O7 . . 85.86(14) ?
O6 Ru2 O7 . . 94.06(14) ?
O4 Ru2 O7 . . 85.78(13) ?
Ru1 Ru2 O7 . . 174.16(10) ?
C27 Cl2 C27 10_665 . 60.9(13) ?
Cl2 C27 Cl2 10_665 . 119.1(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C2 C3 C4 . . . . -0.2(8) ?
N1 C2 C3 C4 . . . . 179.5(5) ?
C2 C3 C4 C5 . . . . 0.4(9) ?
C3 C4 C5 C6 . . . . -0.9(10) ?
C3 C4 C5 F1 . . . . 178.2(5) ?
C4 C5 C6 C7 . . . . 1.2(10) ?
F1 C5 C6 C7 . . . . -178.0(6) ?
C3 C2 C7 C6 . . . . 0.4(9) ?
N1 C2 C7 C6 . . . . -179.2(5) ?
C5 C6 C7 C2 . . . . -0.9(10) ?
C13 C8 C9 C10 . . . . 0.6(9) ?
N2 C8 C9 C10 . . . . -178.1(5) ?
C8 C9 C10 C11 . . . . -2.0(9) ?
C9 C10 C11 F2 . . . . -177.3(5) ?
C9 C10 C11 C12 . . . . 1.5(10) ?
C10 C11 C12 C13 . . . . 0.5(10) ?
F2 C11 C12 C13 . . . . 179.3(6) ?
C9 C8 C13 C12 . . . . 1.5(9) ?
N2 C8 C13 C12 . . . . -179.8(5) ?
C11 C12 C13 C8 . . . . -2.1(10) ?
C26 C21 C22 C23 . . . . 0.3(9) ?
N3 C21 C22 C23 . . . . 177.9(5) ?
C21 C22 C23 C24 . . . . 1.7(9) ?
C22 C23 C24 C25 . . . . -2.8(10) ?
C22 C23 C24 F3 . . . . 179.6(6) ?
C23 C24 C25 C26 . . . . 1.7(11) ?
F3 C24 C25 C26 . . . . 179.4(6) ?
C22 C21 C26 C25 . . . . -1.4(9) ?
N3 C21 C26 C25 . . . . -178.8(6) ?
C24 C25 C26 C21 . . . . 0.4(11) ?
N2 C1 N1 C2 . . . . -170.7(5) ?
N2 C1 N1 Ru1 . . . . -2.8(7) ?
C7 C2 N1 C1 . . . . 58.4(7) ?
C3 C2 N1 C1 . . . . -121.3(5) ?
C7 C2 N1 Ru1 . . . . -108.8(5) ?
C3 C2 N1 Ru1 . . . . 71.6(6) ?
N1 C1 N2 C8 . . . . -173.3(5) ?
N1 C1 N2 Ru2 . . . . 8.6(7) ?
C9 C8 N2 C1 . . . . 113.4(6) ?
C13 C8 N2 C1 . . . . -65.2(7) ?
C9 C8 N2 Ru2 . . . . -68.5(6) ?
C13 C8 N2 Ru2 . . . . 112.8(5) ?
O7 C20 N3 C21 . . . . -1.1(10) ?
C26 C21 N3 C20 . . . . -9.6(9) ?
C22 C21 N3 C20 . . . . 172.9(6) ?
O2 C14 O1 Ru1 . . . . 2.6(7) ?
C15 C14 O1 Ru1 . . . . -178.3(4) ?
O1 C14 O2 Ru2 . . . . 1.2(7) ?
C15 C14 O2 Ru2 . . . . -178.0(4) ?
O4 C16 O3 Ru1 . . . . 6.1(7) ?
C17 C16 O3 Ru1 . . . . -173.7(4) ?
O3 C16 O4 Ru2 . . . . -2.1(7) ?
C17 C16 O4 Ru2 . . . . 177.7(4) ?
O6 C18 O5 Ru1 . . . . 1.3(7) ?
C19 C18 O5 Ru1 . . . . 179.7(4) ?
O5 C18 O6 Ru2 . . . . 1.6(7) ?
C19 C18 O6 Ru2 . . . . -176.8(4) ?
N3 C20 O7 Ru2 . . . . -165.3(4) ?
C27 Cl2 C27 Cl2 10_665 . . 10_665 0.000(6) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6 O4 1_554 0.93 2.54 3.386(7) 150.7 ?
C7 H7 Cl1 17 0.93 2.79 3.714(6) 171.3 ?
C15 H15B F1 1_556 0.96 2.50 3.156(8) 125.6 ?
C19 H19A Cl1 17 0.96 2.84 3.574(7) 134.5 ?
C20 H20 O4 . 0.93 2.41 3.005(6) 121.8 ?
C26 H26 O7 . 0.93 2.27 2.873(7) 121.6 ?


