# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1536689'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.1381(5)
_cell_length_b                   12.9005(5)
_cell_length_c                   15.6604(6)
_cell_angle_alpha                104.149(2)
_cell_angle_beta                 90.794(2)
_cell_angle_gamma                107.642(2)
_cell_volume                     2255.72(9)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C80 H80 Cl8 N16 O16 Ru8 
# Dc =      1.92 Fooo =   1082.00 Mu =     16.11 M =   1306.90
# Found Formula = C97 H94 Cl6 O16 Ru4 
# Dc =      1.57 FOOO =   1082.00 Mu =      9.01 M =   1066.40

_chemical_formula_sum            'C97 H94 Cl6 O16 Ru4'
_chemical_formula_moiety         'C97 H94 Cl6 O16 Ru4'
_chemical_compound_source        ?
_chemical_formula_weight         2132.80


_cell_measurement_reflns_used    154
_cell_measurement_theta_min      15
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.090
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.240

_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1082
_exptl_absorpt_coefficient_mu    0.901

# Sheldrick geometric approximatio 0.91 0.92 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            62962
_reflns_number_total             9943
_diffrn_reflns_av_R_equivalents  0.041
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9943 
# Theoretical number of reflections is about 20291 


_diffrn_reflns_theta_min         1.347
_diffrn_reflns_theta_max         27.289
_diffrn_measured_fraction_theta_max 0.979

_diffrn_reflns_theta_full        25.106
_diffrn_measured_fraction_theta_full 0.991


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   3.29
_oxford_diffrn_Wilson_scale      229.64

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.76
_refine_diff_density_max         1.11


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_number_parameters     568
_oxford_refine_ls_R_factor_ref   0.0451
_refine_ls_wR_factor_ref         0.0786
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_shift/su_max          0.0007661
_refine_ls_shift/su_mean         0.0000180


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9912
_refine_ls_R_factor_all          0.0969
_refine_ls_wR_factor_all         0.0834

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5792
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_gt          0.0786

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.08 3.74 1.71 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.19802(3) 0.21441(3) -0.06282(2) 0.0445 1.0000 Uani . . . . . .
Ru2 Ru 0.89281(3) 0.80437(3) 0.56828(2) 0.0446 1.0000 Uani . . . . . .
O11 O 0.3566(3) 0.2866(3) 0.0130(2) 0.0529 1.0000 Uani . . . . . .
O12 O 0.9945(3) 0.7436(3) 0.4781(2) 0.0494 1.0000 Uani . . . . . .
O21 O 0.1936(3) 0.3778(3) -0.0429(2) 0.0524 1.0000 Uani . . . . . .
O22 O 0.2011(5) 0.7406(4) 0.0188(3) 0.0970 1.0000 Uani . . . . . .
O31 O 0.4389(4) 0.6673(3) 0.1585(3) 0.0755 1.0000 Uani . . . . . .
O32 O 0.8490(4) 0.3525(3) 0.3488(3) 0.0755 1.0000 Uani . . . . . .
O41 O 0.7940(3) 0.6364(3) 0.5499(2) 0.0544 1.0000 Uani . . . . . .
O42 O 0.5895(5) 0.2708(4) 0.4944(4) 0.1134 1.0000 Uani . . . . . .
Cl1 Cl 0.11967(12) 0.21679(12) 0.07783(8) 0.0581 1.0000 Uani . . . . . .
Cl2 Cl 0.77366(11) 0.79349(12) 0.43999(8) 0.0580 1.0000 Uani . . . . . .
Cl3 Cl 0.4913(4) 0.9113(4) 0.3424(3) 0.1125 0.5000 Uani . . . . . .
Cl4 Cl 0.4234(4) 0.9883(4) 0.5010(4) 0.1124 0.5000 Uani . . . . . .
C1 C 0.3953(4) 0.3858(5) 0.0601(3) 0.0523 1.0000 Uani . . . . . .
C2 C 0.3551(4) 0.4788(4) 0.0631(3) 0.0505 1.0000 Uani . . . . . .
C3 C 0.2579(4) 0.4708(4) 0.0067(3) 0.0507 1.0000 Uani . . . . . .
C4 C 0.4324(5) 0.5718(5) 0.1338(4) 0.0674 1.0000 Uani . . . . . .
C5 C 0.5149(5) 0.5248(5) 0.1722(4) 0.0655 1.0000 Uani . . . . . .
C6 C 0.5960(6) 0.5715(6) 0.2443(4) 0.0797 1.0000 Uani . . . . . .
C7 C 0.6591(6) 0.5034(6) 0.2600(4) 0.0785 1.0000 Uani . . . . . .
C8 C 0.6387(5) 0.3947(6) 0.2165(4) 0.0730 1.0000 Uani . . . . . .
C9 C 0.5555(5) 0.3470(5) 0.1430(4) 0.0684 1.0000 Uani . . . . . .
C10 C 0.4929(4) 0.4140(4) 0.1243(3) 0.0530 1.0000 Uani . . . . . .
C11 C 0.2206(5) 0.5657(4) 0.0013(4) 0.0553 1.0000 Uani . . . . . .
C12 C 0.2647(6) 0.6695(6) 0.0424(5) 0.0847 1.0000 Uani . . . . . .
C13 C 0.1147(6) 0.6672(6) -0.0461(5) 0.0899 1.0000 Uani . . . . . .
C14 C 0.1285(5) 0.5551(5) -0.0606(5) 0.0744 1.0000 Uani . . . . . .
C15 C 0.2370(5) 0.0646(5) -0.1264(3) 0.0556 1.0000 Uani . . . . . .
C16 C 0.2757(5) 0.1453(4) -0.1758(3) 0.0555 1.0000 Uani . . . . . .
C17 C 0.1958(5) 0.1927(4) -0.2049(3) 0.0565 1.0000 Uani . . . . . .
C18 C 0.0803(5) 0.1645(5) -0.1831(4) 0.0648 1.0000 Uani . . . . . .
C19 C 0.0471(5) 0.0831(5) -0.1359(4) 0.0653 1.0000 Uani . . . . . .
C20 C 0.1234(5) 0.0337(4) -0.1074(4) 0.0566 1.0000 Uani . . . . . .
C21 C 0.3256(6) 0.0163(6) -0.0968(4) 0.0798 1.0000 Uani . . . . . .
C22 C 0.3296(8) 0.0147(7) -0.0021(5) 0.1066 1.0000 Uani . . . . . .
C23 C 0.3283(7) -0.0913(6) -0.1614(5) 0.0972 1.0000 Uani . . . . . .
C24 C -0.0004(6) 0.2225(6) -0.2073(4) 0.0880 1.0000 Uani . . . . . .
C25 C 0.9761(4) 0.6430(4) 0.4375(3) 0.0482 1.0000 Uani . . . . . .
C26 C 0.8855(4) 0.5443(4) 0.4400(3) 0.0530 1.0000 Uani . . . . . .
C27 C 0.7984(4) 0.5460(4) 0.4981(3) 0.0521 1.0000 Uani . . . . . .
C28 C 0.9043(5) 0.4509(5) 0.3718(4) 0.0626 1.0000 Uani . . . . . .
C29 C 1.0111(5) 0.4985(5) 0.3314(3) 0.0595 1.0000 Uani . . . . . .
C30 C 1.0642(6) 0.4494(5) 0.2634(4) 0.0711 1.0000 Uani . . . . . .
C31 C 1.1623(6) 0.5169(6) 0.2381(4) 0.0764 1.0000 Uani . . . . . .
C32 C 1.2105(6) 0.6301(6) 0.2808(4) 0.0739 1.0000 Uani . . . . . .
C33 C 1.1531(5) 0.6820(5) 0.3458(4) 0.0644 1.0000 Uani . . . . . .
C34 C 1.0533(5) 0.6131(4) 0.3702(3) 0.0541 1.0000 Uani . . . . . .
C35 C 0.7048(5) 0.4478(5) 0.5094(4) 0.0656 1.0000 Uani . . . . . .
C36 C 0.6821(6) 0.3444(6) 0.4679(5) 0.0928 1.0000 Uani . . . . . .
C37 C 0.5444(7) 0.3382(7) 0.5567(5) 0.0953 1.0000 Uani . . . . . .
C38 C 0.6166(5) 0.4604(6) 0.5714(4) 0.0803 1.0000 Uani . . . . . .
C39 C 0.8188(5) 0.8916(5) 0.6770(3) 0.0603 1.0000 Uani . . . . . .
C40 C 0.8773(5) 0.8292(5) 0.7075(3) 0.0629 1.0000 Uani . . . . . .
C41 C 0.9941(4) 0.8400(4) 0.6936(3) 0.0512 1.0000 Uani . . . . . .
C42 C 1.0533(4) 0.9171(4) 0.6449(3) 0.0469 1.0000 Uani . . . . . .
C43 C 0.9925(4) 0.9813(4) 0.6154(3) 0.0479 1.0000 Uani . . . . . .
C44 C 0.8766(5) 0.9672(5) 0.6289(3) 0.0560 1.0000 Uani . . . . . .
C45 C 0.6957(6) 0.8859(6) 0.6870(4) 0.0854 1.0000 Uani . . . . . .
C46 C 0.6300(6) 0.7732(7) 0.7002(5) 0.1075 1.0000 Uani . . . . . .
C47 C 0.6853(7) 0.9566(8) 0.7753(5) 0.1271 1.0000 Uani . . . . . .
C48 C 1.1726(4) 0.9230(4) 0.6188(4) 0.0571 1.0000 Uani . . . . . .
C49 C 0.5169(13) 0.9701(12) 0.4314(10) 0.0844 0.5000 Uani . . . . . .
H61 H 0.6084 0.6448 0.2802 0.0951 1.0000 Uiso R . . . . .
H71 H 0.7202 0.5346 0.3040 0.0943 1.0000 Uiso R . . . . .
H81 H 0.6790 0.3513 0.2339 0.0870 1.0000 Uiso R . . . . .
H91 H 0.5418 0.2740 0.1092 0.0818 1.0000 Uiso R . . . . .
H121 H 0.3304 0.6974 0.0825 0.1012 1.0000 Uiso R . . . . .
H131 H 0.0388 0.6653 -0.0254 0.1074 1.0000 Uiso R . . . . .
H132 H 0.1229 0.6908 -0.1008 0.1072 1.0000 Uiso R . . . . .
H141 H 0.0565 0.5013 -0.0526 0.0891 1.0000 Uiso R . . . . .
H142 H 0.1464 0.5297 -0.1210 0.0893 1.0000 Uiso R . . . . .
H161 H 0.3576 0.1765 -0.1817 0.0670 1.0000 Uiso R . . . . .
H171 H 0.2247 0.2573 -0.2302 0.0681 1.0000 Uiso R . . . . .
H191 H -0.0286 0.0725 -0.1115 0.0791 1.0000 Uiso R . . . . .
H201 H 0.1018 -0.0105 -0.0644 0.0681 1.0000 Uiso R . . . . .
H211 H 0.4040 0.0723 -0.0981 0.0950 1.0000 Uiso R . . . . .
H221 H 0.2517 -0.0299 0.0072 0.1591 1.0000 Uiso R . . . . .
H222 H 0.3489 0.0912 0.0356 0.1592 1.0000 Uiso R . . . . .
H223 H 0.3866 -0.0206 0.0098 0.1591 1.0000 Uiso R . . . . .
H231 H 0.3834 -0.1202 -0.1379 0.1449 1.0000 Uiso R . . . . .
H232 H 0.2514 -0.1468 -0.1699 0.1449 1.0000 Uiso R . . . . .
H233 H 0.3512 -0.0760 -0.2172 0.1451 1.0000 Uiso R . . . . .
H241 H 0.0445 0.2994 -0.2084 0.1308 1.0000 Uiso R . . . . .
H242 H -0.0406 0.1816 -0.2654 0.1310 1.0000 Uiso R . . . . .
H243 H -0.0564 0.2247 -0.1646 0.1313 1.0000 Uiso R . . . . .
H301 H 1.0341 0.3729 0.2348 0.0850 1.0000 Uiso R . . . . .
H311 H 1.1988 0.4850 0.1914 0.0913 1.0000 Uiso R . . . . .
H321 H 1.2799 0.6722 0.2654 0.0878 1.0000 Uiso R . . . . .
H331 H 1.1802 0.7584 0.3728 0.0770 1.0000 Uiso R . . . . .
H361 H 0.7250 0.3200 0.4225 0.1114 1.0000 Uiso R . . . . .
H371 H 0.5472 0.3177 0.6124 0.1142 1.0000 Uiso R . . . . .
H372 H 0.4641 0.3280 0.5382 0.1143 1.0000 Uiso R . . . . .
H381 H 0.5719 0.5047 0.5566 0.0960 1.0000 Uiso R . . . . .
H382 H 0.6505 0.4948 0.6320 0.0962 1.0000 Uiso R . . . . .
H401 H 0.8335 0.7666 0.7302 0.0750 1.0000 Uiso R . . . . .
H411 H 1.0288 0.7856 0.7064 0.0616 1.0000 Uiso R . . . . .
H431 H 1.0267 1.0229 0.5730 0.0572 1.0000 Uiso R . . . . .
H441 H 0.8340 1.0023 0.5986 0.0674 1.0000 Uiso R . . . . .
H451 H 0.6571 0.9019 0.6373 0.1023 1.0000 Uiso R . . . . .
H461 H 0.6358 0.7143 0.6503 0.1600 1.0000 Uiso R . . . . .
H462 H 0.6619 0.7650 0.7547 0.1604 1.0000 Uiso R . . . . .
H463 H 0.5493 0.7686 0.7037 0.1601 1.0000 Uiso R . . . . .
H471 H 0.6851 1.0304 0.7685 0.1881 1.0000 Uiso R . . . . .
H472 H 0.7504 0.9666 0.8168 0.1881 1.0000 Uiso R . . . . .
H473 H 0.6129 0.9193 0.7965 0.1880 1.0000 Uiso R . . . . .
H481 H 1.1712 0.8913 0.5565 0.0861 1.0000 Uiso R . . . . .
H482 H 1.2205 1.0010 0.6345 0.0862 1.0000 Uiso R . . . . .
H483 H 1.2053 0.8829 0.6508 0.0860 1.0000 Uiso R . . . . .
H491 H 0.5624 0.9320 0.4566 0.1009 0.5000 Uiso R . . . . .
H492 H 0.5649 1.0460 0.4320 0.1010 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09941(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . O11 . 2.071(3) yes
Ru1 . O21 . 2.071(3) yes
Ru1 . Cl1 . 2.4083(13) yes
Ru1 . C15 . 2.139(5) yes
Ru1 . C16 . 2.144(5) yes
Ru1 . C17 . 2.172(5) yes
Ru1 . C18 . 2.186(5) yes
Ru1 . C19 . 2.156(5) yes
Ru1 . C20 . 2.157(5) yes
Ru2 . O12 . 2.056(3) yes
Ru2 . O41 . 2.080(3) yes
Ru2 . Cl2 . 2.4096(13) yes
Ru2 . C39 . 2.166(5) yes
Ru2 . C40 . 2.144(5) yes
Ru2 . C41 . 2.173(5) yes
Ru2 . C42 . 2.171(5) yes
Ru2 . C43 . 2.167(5) yes
Ru2 . C44 . 2.152(5) yes
O11 . C1 . 1.252(6) yes
O12 . C25 . 1.246(6) yes
O21 . C3 . 1.270(6) yes
O22 . C12 . 1.470(8) yes
O22 . C13 . 1.388(8) yes
O31 . C4 . 1.175(7) yes
O32 . C28 . 1.202(6) yes
O41 . C27 . 1.264(6) yes
O42 . C36 . 1.376(8) yes
O42 . C37 . 1.378(9) yes
Cl3 . C49 . 1.394(14) yes
Cl4 . C49 . 1.613(14) yes
C1 . C2 . 1.417(7) yes
C1 . C10 . 1.440(7) yes
C2 . C3 . 1.426(7) yes
C2 . C4 . 1.479(7) yes
C3 . C11 . 1.448(7) yes
C4 . C5 . 1.505(9) yes
C5 . C6 . 1.372(8) yes
C5 . C10 . 1.384(7) yes
C6 . C7 . 1.389(9) yes
C6 . H61 . 0.940 no
C7 . C8 . 1.345(9) yes
C7 . H71 . 0.926 no
C8 . C9 . 1.403(8) yes
C8 . H81 . 0.929 no
C9 . C10 . 1.387(8) yes
C9 . H91 . 0.924 no
C11 . C12 . 1.276(8) yes
C11 . C14 . 1.421(8) yes
C12 . H121 . 0.929 no
C13 . C14 . 1.470(9) yes
C13 . H131 . 0.976 no
C13 . H132 . 0.975 no
C14 . H141 . 0.970 no
C14 . H142 . 0.973 no
C15 . C16 . 1.418(8) yes
C15 . C20 . 1.373(8) yes
C15 . C21 . 1.515(8) yes
C16 . C17 . 1.416(7) yes
C16 . H161 . 0.968 no
C17 . C18 . 1.407(8) yes
C17 . H171 . 0.981 no
C18 . C19 . 1.394(9) yes
C18 . C24 . 1.495(8) yes
C19 . C20 . 1.396(8) yes
C19 . H191 . 0.983 no
C20 . H201 . 0.974 no
C21 . C22 . 1.489(9) yes
C21 . C23 . 1.513(8) yes
C21 . H211 . 1.010 no
C22 . H221 . 0.981 no
C22 . H222 . 0.973 no
C22 . H223 . 0.975 no
C23 . H231 . 0.967 no
C23 . H232 . 0.973 no
C23 . H233 . 0.968 no
C24 . H241 . 0.981 no
C24 . H242 . 0.970 no
C24 . H243 . 0.962 no
C25 . C26 . 1.417(7) yes
C25 . C34 . 1.479(7) yes
C26 . C27 . 1.406(7) yes
C26 . C28 . 1.480(8) yes
C27 . C35 . 1.473(7) yes
C28 . C29 . 1.479(8) yes
C29 . C30 . 1.374(8) yes
C29 . C34 . 1.382(7) yes
C30 . C31 . 1.373(9) yes
C30 . H301 . 0.932 no
C31 . C32 . 1.385(8) yes
C31 . H311 . 0.934 no
C32 . C33 . 1.392(8) yes
C32 . H321 . 0.924 no
C33 . C34 . 1.389(8) yes
C33 . H331 . 0.924 no
C35 . C36 . 1.275(9) yes
C35 . C38 . 1.474(9) yes
C36 . H361 . 0.935 no
C37 . C38 . 1.512(9) yes
C37 . H371 . 0.974 no
C37 . H372 . 0.972 no
C38 . H381 . 0.961 no
C38 . H382 . 0.969 no
C39 . C40 . 1.380(8) yes
C39 . C44 . 1.404(8) yes
C39 . C45 . 1.486(8) yes
C40 . C41 . 1.408(8) yes
C40 . H401 . 0.973 no
C41 . C42 . 1.429(7) yes
C41 . H411 . 0.978 no
C42 . C43 . 1.410(7) yes
C42 . C48 . 1.495(7) yes
C43 . C44 . 1.389(7) yes
C43 . H431 . 0.974 no
C44 . H441 . 0.968 no
C45 . C46 . 1.497(10) yes
C45 . C47 . 1.490(9) yes
C45 . H451 . 0.997 no
C46 . H461 . 0.967 no
C46 . H462 . 0.975 no
C46 . H463 . 0.966 no
C47 . H471 . 0.983 no
C47 . H472 . 0.973 no
C47 . H473 . 0.971 no
C48 . H481 . 0.959 no
C48 . H482 . 0.965 no
C48 . H483 . 0.959 no
C49 . H491 . 0.976 no
C49 . H492 . 0.974 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 . Ru1 . O21 . 85.65(13) yes
O11 . Ru1 . Cl1 . 84.14(10) yes
O21 . Ru1 . Cl1 . 86.79(10) yes
O11 . Ru1 . C15 . 93.53(17) yes
O21 . Ru1 . C15 . 157.21(19) yes
Cl1 . Ru1 . C15 . 115.83(16) yes
O11 . Ru1 . C16 . 92.17(17) yes
O21 . Ru1 . C16 . 118.57(18) yes
Cl1 . Ru1 . C16 . 154.11(16) yes
C15 . Ru1 . C16 . 38.7(2) yes
O11 . Ru1 . C17 . 118.33(19) yes
O21 . Ru1 . C17 . 91.31(16) yes
Cl1 . Ru1 . C17 . 157.27(17) yes
C15 . Ru1 . C17 . 69.0(2) yes
C16 . Ru1 . C17 . 38.3(2) yes
O11 . Ru1 . C18 . 155.4(2) yes
O21 . Ru1 . C18 . 89.25(18) yes
Cl1 . Ru1 . C18 . 119.62(19) yes
C15 . Ru1 . C18 . 82.0(2) yes
C16 . Ru1 . C18 . 69.3(2) yes
O11 . Ru1 . C19 . 158.1(2) yes
O21 . Ru1 . C19 . 116.0(2) yes
Cl1 . Ru1 . C19 . 93.73(17) yes
C15 . Ru1 . C19 . 67.7(2) yes
C16 . Ru1 . C19 . 80.2(2) yes
O11 . Ru1 . C20 . 120.39(18) yes
O21 . Ru1 . C20 . 153.61(18) yes
Cl1 . Ru1 . C20 . 91.47(16) yes
C15 . Ru1 . C20 . 37.3(2) yes
C16 . Ru1 . C20 . 68.3(2) yes
C17 . Ru1 . C18 . 37.7(2) yes
C17 . Ru1 . C19 . 66.8(2) yes
C18 . Ru1 . C19 . 37.5(2) yes
C17 . Ru1 . C20 . 80.3(2) yes
C18 . Ru1 . C20 . 68.8(2) yes
C19 . Ru1 . C20 . 37.8(2) yes
O12 . Ru2 . O41 . 85.61(13) yes
O12 . Ru2 . Cl2 . 84.86(10) yes
O41 . Ru2 . Cl2 . 84.24(10) yes
O12 . Ru2 . C39 . 168.44(16) yes
O41 . Ru2 . C39 . 103.14(19) yes
Cl2 . Ru2 . C39 . 103.34(16) yes
O12 . Ru2 . C40 . 137.3(2) yes
O41 . Ru2 . C40 . 88.57(18) yes
Cl2 . Ru2 . C40 . 136.52(18) yes
C39 . Ru2 . C40 . 37.3(2) yes
O12 . Ru2 . C41 . 102.53(17) yes
O41 . Ru2 . C41 . 102.15(17) yes
Cl2 . Ru2 . C41 . 170.48(16) yes
C39 . Ru2 . C41 . 68.5(2) yes
C40 . Ru2 . C41 . 38.0(2) yes
O12 . Ru2 . C42 . 86.95(15) yes
O41 . Ru2 . C42 . 136.22(17) yes
Cl2 . Ru2 . C42 . 137.82(14) yes
C39 . Ru2 . C42 . 81.51(19) yes
C40 . Ru2 . C42 . 68.8(2) yes
O12 . Ru2 . C43 . 102.50(16) yes
O41 . Ru2 . C43 . 168.43(16) yes
Cl2 . Ru2 . C43 . 104.51(14) yes
C39 . Ru2 . C43 . 67.8(2) yes
C40 . Ru2 . C43 . 79.9(2) yes
O12 . Ru2 . C44 . 135.86(18) yes
O41 . Ru2 . C44 . 137.25(18) yes
Cl2 . Ru2 . C44 . 89.18(15) yes
C39 . Ru2 . C44 . 37.9(2) yes
C40 . Ru2 . C44 . 68.0(2) yes
C41 . Ru2 . C42 . 38.40(18) yes
C41 . Ru2 . C43 . 68.26(19) yes
C42 . Ru2 . C43 . 37.94(18) yes
C41 . Ru2 . C44 . 81.3(2) yes
C42 . Ru2 . C44 . 68.92(19) yes
C43 . Ru2 . C44 . 37.52(19) yes
Ru1 . O11 . C1 . 126.1(3) yes
Ru2 . O12 . C25 . 126.0(3) yes
Ru1 . O21 . C3 . 131.8(3) yes
C12 . O22 . C13 . 104.5(5) yes
Ru2 . O41 . C27 . 132.7(3) yes
C36 . O42 . C37 . 105.0(6) yes
O11 . C1 . C2 . 129.6(5) yes
O11 . C1 . C10 . 118.3(5) yes
C2 . C1 . C10 . 112.0(4) yes
C1 . C2 . C3 . 122.3(4) yes
C1 . C2 . C4 . 104.9(5) yes
C3 . C2 . C4 . 132.9(5) yes
C2 . C3 . O21 . 122.7(5) yes
C2 . C3 . C11 . 124.2(5) yes
O21 . C3 . C11 . 113.1(4) yes
C2 . C4 . O31 . 131.4(6) yes
C2 . C4 . C5 . 107.0(5) yes
O31 . C4 . C5 . 121.6(5) yes
C4 . C5 . C6 . 130.9(6) yes
C4 . C5 . C10 . 108.1(5) yes
C6 . C5 . C10 . 121.0(6) yes
C5 . C6 . C7 . 115.3(6) yes
C5 . C6 . H61 . 122.4 no
C7 . C6 . H61 . 122.3 no
C6 . C7 . C8 . 125.3(6) yes
C6 . C7 . H71 . 118.0 no
C8 . C7 . H71 . 116.7 no
C7 . C8 . C9 . 118.8(6) yes
C7 . C8 . H81 . 121.3 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 116.9(6) yes
C8 . C9 . H91 . 121.7 no
C10 . C9 . H91 . 121.4 no
C1 . C10 . C9 . 129.8(5) yes
C1 . C10 . C5 . 107.9(5) yes
C9 . C10 . C5 . 122.2(5) yes
C3 . C11 . C12 . 129.2(6) yes
C3 . C11 . C14 . 122.2(5) yes
C12 . C11 . C14 . 108.4(6) yes
O22 . C12 . C11 . 112.8(6) yes
O22 . C12 . H121 . 123.5 no
C11 . C12 . H121 . 123.7 no
O22 . C13 . C14 . 107.1(6) yes
O22 . C13 . H131 . 109.3 no
C14 . C13 . H131 . 109.8 no
O22 . C13 . H132 . 110.3 no
C14 . C13 . H132 . 109.7 no
H131 . C13 . H132 . 110.5 no
C13 . C14 . C11 . 106.8(6) yes
C13 . C14 . H141 . 109.8 no
C11 . C14 . H141 . 111.7 no
C13 . C14 . H142 . 109.9 no
C11 . C14 . H142 . 111.1 no
H141 . C14 . H142 . 107.5 no
Ru1 . C15 . C16 . 70.9(3) yes
Ru1 . C15 . C20 . 72.1(3) yes
C16 . C15 . C20 . 119.9(5) yes
Ru1 . C15 . C21 . 129.2(4) yes
C16 . C15 . C21 . 117.2(6) yes
C20 . C15 . C21 . 123.0(6) yes
Ru1 . C16 . C15 . 70.5(3) yes
Ru1 . C16 . C17 . 71.9(3) yes
C15 . C16 . C17 . 119.1(5) yes
Ru1 . C16 . H161 . 121.2 no
C15 . C16 . H161 . 120.5 no
C17 . C16 . H161 . 119.7 no
Ru1 . C17 . C16 . 69.8(3) yes
Ru1 . C17 . C18 . 71.7(3) yes
C16 . C17 . C18 . 121.4(5) yes
Ru1 . C17 . H171 . 121.5 no
C16 . C17 . H171 . 119.2 no
C18 . C17 . H171 . 118.2 no
Ru1 . C18 . C17 . 70.6(3) yes
Ru1 . C18 . C19 . 70.1(3) yes
C17 . C18 . C19 . 116.6(5) yes
Ru1 . C18 . C24 . 128.1(4) yes
C17 . C18 . C24 . 121.0(7) yes
C19 . C18 . C24 . 122.4(6) yes
Ru1 . C19 . C18 . 72.4(3) yes
Ru1 . C19 . C20 . 71.1(3) yes
C18 . C19 . C20 . 123.2(5) yes
Ru1 . C19 . H191 . 119.6 no
C18 . C19 . H191 . 116.9 no
C20 . C19 . H191 . 118.7 no
Ru1 . C20 . C19 . 71.1(3) yes
Ru1 . C20 . C15 . 70.7(3) yes
C19 . C20 . C15 . 119.7(6) yes
Ru1 . C20 . H201 . 119.8 no
C19 . C20 . H201 . 120.4 no
C15 . C20 . H201 . 118.6 no
C15 . C21 . C22 . 115.6(6) yes
C15 . C21 . C23 . 113.3(5) yes
C22 . C21 . C23 . 115.0(6) yes
C15 . C21 . H211 . 105.8 no
C22 . C21 . H211 . 100.9 no
C23 . C21 . H211 . 104.1 no
C21 . C22 . H221 . 106.5 no
C21 . C22 . H222 . 109.9 no
H221 . C22 . H222 . 109.9 no
C21 . C22 . H223 . 109.4 no
H221 . C22 . H223 . 110.3 no
H222 . C22 . H223 . 110.8 no
C21 . C23 . H231 . 109.8 no
C21 . C23 . H232 . 108.9 no
H231 . C23 . H232 . 109.2 no
C21 . C23 . H233 . 109.6 no
H231 . C23 . H233 . 109.3 no
H232 . C23 . H233 . 110.2 no
C18 . C24 . H241 . 109.3 no
C18 . C24 . H242 . 109.6 no
H241 . C24 . H242 . 109.3 no
C18 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 109.9 no
H242 . C24 . H243 . 109.3 no
O12 . C25 . C26 . 131.0(5) yes
O12 . C25 . C34 . 119.7(4) yes
C26 . C25 . C34 . 109.2(4) yes
C25 . C26 . C27 . 122.3(5) yes
C25 . C26 . C28 . 106.4(5) yes
C27 . C26 . C28 . 131.3(5) yes
C26 . C27 . O41 . 122.1(4) yes
C26 . C27 . C35 . 126.6(5) yes
O41 . C27 . C35 . 111.4(5) yes
C26 . C28 . O32 . 130.6(6) yes
C26 . C28 . C29 . 107.5(5) yes
O32 . C28 . C29 . 121.9(5) yes
C28 . C29 . C30 . 131.1(5) yes
C28 . C29 . C34 . 108.3(5) yes
C30 . C29 . C34 . 120.5(5) yes
C29 . C30 . C31 . 117.9(6) yes
C29 . C30 . H301 . 121.0 no
C31 . C30 . H301 . 121.1 no
C30 . C31 . C32 . 122.2(6) yes
C30 . C31 . H311 . 118.9 no
C32 . C31 . H311 . 118.9 no
C31 . C32 . C33 . 120.1(6) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 116.9(6) yes
C32 . C33 . H331 . 122.3 no
C34 . C33 . H331 . 120.8 no
C25 . C34 . C33 . 129.3(5) yes
C25 . C34 . C29 . 108.6(4) yes
C33 . C34 . C29 . 122.1(5) yes
C27 . C35 . C36 . 128.5(6) yes
C27 . C35 . C38 . 121.6(6) yes
C36 . C35 . C38 . 109.8(6) yes
O42 . C36 . C35 . 115.2(7) yes
O42 . C36 . H361 . 122.2 no
C35 . C36 . H361 . 122.6 no
O42 . C37 . C38 . 109.9(6) yes
O42 . C37 . H371 . 108.8 no
C38 . C37 . H371 . 108.4 no
O42 . C37 . H372 . 110.8 no
C38 . C37 . H372 . 110.0 no
H371 . C37 . H372 . 108.9 no
C37 . C38 . C35 . 99.9(6) yes
C37 . C38 . H381 . 111.9 no
C35 . C38 . H381 . 112.3 no
C37 . C38 . H382 . 112.5 no
C35 . C38 . H382 . 112.3 no
H381 . C38 . H382 . 108.0 no
Ru2 . C39 . C40 . 70.5(3) yes
Ru2 . C39 . C44 . 70.5(3) yes
C40 . C39 . C44 . 119.2(5) yes
Ru2 . C39 . C45 . 129.3(4) yes
C40 . C39 . C45 . 126.8(6) yes
C44 . C39 . C45 . 114.0(6) yes
Ru2 . C40 . C39 . 72.2(3) yes
Ru2 . C40 . C41 . 72.1(3) yes
C39 . C40 . C41 . 122.3(5) yes
Ru2 . C40 . H401 . 119.9 no
C39 . C40 . H401 . 119.0 no
C41 . C40 . H401 . 117.8 no
Ru2 . C41 . C40 . 69.9(3) yes
Ru2 . C41 . C42 . 70.7(3) yes
C40 . C41 . C42 . 118.6(5) yes
Ru2 . C41 . H411 . 120.9 no
C40 . C41 . H411 . 120.2 no
C42 . C41 . H411 . 120.1 no
Ru2 . C42 . C41 . 70.9(3) yes
Ru2 . C42 . C43 . 70.9(3) yes
C41 . C42 . C43 . 118.1(5) yes
Ru2 . C42 . C48 . 125.2(3) yes
C41 . C42 . C48 . 121.2(5) yes
C43 . C42 . C48 . 120.4(5) yes
Ru2 . C43 . C42 . 71.2(3) yes
Ru2 . C43 . C44 . 70.7(3) yes
C42 . C43 . C44 . 121.8(5) yes
Ru2 . C43 . H431 . 119.3 no
C42 . C43 . H431 . 118.3 no
C44 . C43 . H431 . 118.3 no
Ru2 . C44 . C39 . 71.5(3) yes
Ru2 . C44 . C43 . 71.8(3) yes
C39 . C44 . C43 . 119.8(5) yes
Ru2 . C44 . H441 . 122.0 no
C39 . C44 . H441 . 120.4 no
C43 . C44 . H441 . 119.3 no
C39 . C45 . C46 . 108.9(6) yes
C39 . C45 . C47 . 110.3(6) yes
C46 . C45 . C47 . 98.1(7) yes
C39 . C45 . H451 . 114.3 no
C46 . C45 . H451 . 111.1 no
C47 . C45 . H451 . 113.0 no
C45 . C46 . H461 . 109.6 no
C45 . C46 . H462 . 109.4 no
H461 . C46 . H462 . 110.2 no
C45 . C46 . H463 . 108.4 no
H461 . C46 . H463 . 108.9 no
H462 . C46 . H463 . 110.2 no
C45 . C47 . H471 . 108.3 no
C45 . C47 . H472 . 110.2 no
H471 . C47 . H472 . 109.7 no
C45 . C47 . H473 . 108.6 no
H471 . C47 . H473 . 110.2 no
H472 . C47 . H473 . 109.8 no
C42 . C48 . H481 . 111.2 no
C42 . C48 . H482 . 108.5 no
H481 . C48 . H482 . 109.6 no
C42 . C48 . H483 . 109.6 no
H481 . C48 . H483 . 109.4 no
H482 . C48 . H483 . 108.5 no
Cl4 . C49 . Cl3 . 125.8(11) yes
Cl4 . C49 . H491 . 105.3 no
Cl3 . C49 . H491 . 104.9 no
Cl4 . C49 . H492 . 104.6 no
Cl3 . C49 . H492 . 105.5 no
H491 . C49 . H492 . 110.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H121 . O31 . 148.3(2) 0.929 1.948 2.781(9) yes
C12 . H121 . C4 . 123.6(2) 0.929 2.574 3.184(9) yes
C32 . H321 . O31 1_655 144.44(17) 0.924 2.578 3.373(9) yes
C36 . H361 . O32 . 150.2(3) 0.935 1.918 2.769(9) yes
C36 . H361 . C28 . 124.4(2) 0.935 2.588 3.210(9) yes


####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1536688'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.3961(10)
_cell_length_b                   14.3704(15)
_cell_length_c                   18.598(2)
_cell_angle_alpha                99.204(5)
_cell_angle_beta                 91.117(5)
_cell_angle_gamma                94.615(5)
_cell_volume                     2469.4(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C20 H20 Cl2 N4 O8 Ru2 
# Dc =      1.93 Fooo =   1112.00 Mu =     14.93 M =   1434.89
# Found Formula = C26 H29 Cl1 O4 Ru1 
# Dc =      1.46 FOOO =   1112.00 Mu =      7.72 M =   1084.07

_chemical_formula_sum            'C26 H29 Cl1 O4 Ru1'
_chemical_formula_moiety         'C26 H29 Cl1 O4 Ru1'
_chemical_compound_source        ?
_chemical_formula_weight         542.04


_cell_measurement_reflns_used    314
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_max          0.360

_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.772

# Sheldrick geometric approximatio 0.83 0.94 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            32640
_reflns_number_total             9088
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9088 
# Theoretical number of reflections is about 18458 


_diffrn_reflns_theta_min         1.110
_diffrn_reflns_theta_max         25.533
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_full 0.990


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.73
_oxford_diffrn_Wilson_scale      171.72

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.70
_refine_diff_density_max         1.37


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     26
_refine_ls_number_parameters     572
_oxford_refine_ls_R_factor_ref   0.0386
_refine_ls_wR_factor_ref         0.0895
_refine_ls_goodness_of_fit_ref   1.0001
_refine_ls_shift/su_max          0.0009287
_refine_ls_shift/su_mean         0.0000244


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9049
_refine_ls_R_factor_all          0.0624
_refine_ls_wR_factor_all         0.0988

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6480
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_gt          0.0895

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.13 3.89 1.34 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.55499(4) 0.48231(3) 0.790712(19) 0.0359 1.0000 Uani . . . . . .
Ru2 Ru 0.97233(4) 0.26809(3) 0.57901(2) 0.0343 1.0000 Uani . . . . . .
Cl1 Cl 0.78675(13) 0.56188(9) 0.77900(6) 0.0453 1.0000 Uani . . . . . .
Cl2 Cl 0.75668(12) 0.31277(9) 0.52806(7) 0.0430 1.0000 Uani . . . . . .
O11 O 0.6586(3) 0.4036(2) 0.85734(16) 0.0403 1.0000 Uani . . . . . .
O21 O 0.5439(3) 0.5875(2) 0.88077(16) 0.0420 1.0000 Uani . . . . . .
O31 O 0.7932(4) 0.6035(3) 1.08086(18) 0.0495 1.0000 Uani . . . . . .
O41 O 0.4856(13) 0.8354(8) 1.0133(6) 0.062(3) 0.5000 Uiso . . . . 3 .
O51 O 0.5768(13) 0.8071(9) 1.0827(7) 0.097(3) 0.5000 Uiso . . . . 2 .
O12 O 0.9897(3) 0.1863(2) 0.47797(17) 0.0399 1.0000 Uani . . . . . .
O22 O 0.8454(3) 0.1550(2) 0.60895(17) 0.0390 1.0000 Uani . . . . . .
O32 O 0.7102(4) -0.0689(2) 0.39872(19) 0.0463 1.0000 Uani . . . . . .
O42 O 1.0610(5) 0.1003(3) 0.2668(2) 0.0638 1.0000 Uani . . . . . .
C1 C 0.3766(5) 0.5359(4) 0.7366(2) 0.0407 1.0000 Uani . . . . . .
C2 C 0.4848(5) 0.5113(4) 0.6866(2) 0.0424 1.0000 Uani . . . . . .
C3 C 0.5379(5) 0.4210(4) 0.6759(2) 0.0415 1.0000 Uani . . . . . .
C4 C 0.4846(5) 0.3507(4) 0.7152(2) 0.0387 1.0000 Uani . . . . . .
C5 C 0.3779(5) 0.3763(4) 0.7648(2) 0.0392 1.0000 Uani . . . . . .
C6 C 0.3238(5) 0.4656(4) 0.7758(2) 0.0385 1.0000 Uani . . . . . .
C7 C 0.3294(5) 0.6337(4) 0.7562(3) 0.0468 1.0000 Uani . . . . . .
C8 C 0.2017(6) 0.6369(5) 0.7071(3) 0.0600 1.0000 Uani . . . . . .
C9 C 0.4390(6) 0.7128(4) 0.7460(3) 0.0541 1.0000 Uani . . . . . .
C10 C 0.5486(6) 0.2583(4) 0.7100(3) 0.0476 1.0000 Uani . . . . . .
C11 C 0.7082(5) 0.4378(4) 0.9194(2) 0.0402 1.0000 Uani . . . . . .
C12 C 0.6929(5) 0.5284(4) 0.9628(2) 0.0410 1.0000 Uani . . . . . .
C13 C 0.6075(5) 0.5958(4) 0.9418(2) 0.0423 1.0000 Uani . . . . . .
C14 C 0.7779(5) 0.5374(4) 1.0298(2) 0.0438 1.0000 Uani . . . . . .
C15 C 0.8404(5) 0.4459(4) 1.0279(3) 0.0440 1.0000 Uani . . . . . .
C16 C 0.9325(5) 0.4160(4) 1.0774(3) 0.0489 1.0000 Uani . . . . . .
C17 C 0.9827(6) 0.3258(4) 1.0601(3) 0.0518 1.0000 Uani . . . . . .
C18 C 0.9386(6) 0.2662(4) 0.9949(3) 0.0521 1.0000 Uani . . . . . .
C19 C 0.8437(5) 0.2969(4) 0.9459(3) 0.0475 1.0000 Uani . . . . . .
C20 C 0.7978(5) 0.3859(4) 0.9630(3) 0.0432 1.0000 Uani . . . . . .
C21 C 0.5961(6) 0.6791(4) 0.9959(3) 0.0511 1.0000 Uani . . . . . .
C22 C 0.5149(12) 0.7492(8) 0.9779(6) 0.051(3) 0.5000 Uiso . . . . 3 .
C23 C 0.5405(16) 0.8624(8) 1.0838(8) 0.073(4) 0.5000 Uiso D . . . 3 .
C24 C 0.5643(15) 0.9628(8) 1.1220(7) 0.080(4) 0.5000 Uiso D . . . 3 .
C25 C 0.6734(14) 1.0132(10) 1.1778(7) 0.085(4) 0.5000 Uiso D . . . 3 .
C26 C 0.7652(16) 1.0773(10) 1.1382(8) 0.086(4) 0.5000 Uiso D . . . 3 .
C27 C 0.6408(18) 0.7222(12) 1.0687(9) 0.089(4) 0.5000 Uiso . . . . 2 .
C28 C 0.5086(17) 0.8200(9) 1.0213(9) 0.052(4) 0.5000 Uiso D . . . 2 .
C29 C 0.4444(17) 0.9133(9) 1.0351(7) 0.084(4) 0.5000 Uiso D . . . 2 .
C30 C 0.3944(17) 0.9350(10) 0.9630(7) 0.085(4) 0.5000 Uiso D . . . 2 .
C31 C 0.3246(18) 1.0259(9) 0.9793(9) 0.094(5) 0.5000 Uiso D . . . 2 .
C32 C 1.1722(5) 0.3481(3) 0.5596(3) 0.0354 1.0000 Uani . . . . . .
C33 C 1.2002(5) 0.2729(3) 0.5970(3) 0.0372 1.0000 Uani . . . . . .
C34 C 1.1302(5) 0.2608(3) 0.6607(3) 0.0374 1.0000 Uani . . . . . .
C35 C 1.0329(5) 0.3243(3) 0.6919(3) 0.0385 1.0000 Uani . . . . . .
C36 C 1.0046(5) 0.3991(3) 0.6559(3) 0.0398 1.0000 Uani . . . . . .
C37 C 1.0718(5) 0.4109(3) 0.5910(3) 0.0392 1.0000 Uani . . . . . .
C38 C 1.2328(5) 0.3498(3) 0.4864(3) 0.0402 1.0000 Uani . . . . . .
C39 C 1.3862(5) 0.3934(4) 0.4960(3) 0.0479 1.0000 Uani . . . . . .
C40 C 1.1446(6) 0.3949(4) 0.4348(3) 0.0485 1.0000 Uani . . . . . .
C41 C 0.9587(5) 0.3083(4) 0.7593(3) 0.0456 1.0000 Uani . . . . . .
C42 C 0.9167(5) 0.1102(3) 0.4503(3) 0.0402 1.0000 Uani . . . . . .
C43 C 0.8183(5) 0.0611(3) 0.4879(3) 0.0397 1.0000 Uani . . . . . .
C44 C 0.7947(4) 0.0854(3) 0.5641(3) 0.0399 1.0000 Uani . . . . . .
C45 C 0.7292(4) -0.0268(3) 0.4609(3) 0.0418 1.0000 Uani . . . . . .
C46 C 0.6515(4) -0.0539(3) 0.5228(3) 0.0431 1.0000 Uani . U . . . .
C47 C 0.5557(4) -0.1342(3) 0.5266(3) 0.0453 1.0000 Uani . U . . . .
C48 C 0.4929(5) -0.1379(3) 0.5935(3) 0.0495 1.0000 Uani . . . . . .
C49 C 0.5326(5) -0.0718(3) 0.6556(3) 0.0493 1.0000 Uani . . . . . .
C50 C 0.6338(4) 0.0051(3) 0.6513(3) 0.0469 1.0000 Uani . . . . . .
C51 C 0.6904(4) 0.0125(3) 0.5844(3) 0.0420 1.0000 Uani . . . . . .
C52 C 0.9417(6) 0.0752(4) 0.3748(3) 0.0491 1.0000 Uani . . . . . .
C53 C 1.0259(6) 0.1276(4) 0.3366(3) 0.0539 1.0000 Uani . . . . . .
C54 C 1.1078(14) 0.1710(10) 0.2347(7) 0.072(4) 0.5000 Uiso D . . . 6 .
C55 C 1.2105(12) 0.1493(10) 0.1748(6) 0.074(4) 0.5000 Uiso D . . . 6 .
C56 C 1.1063(17) 0.1122(6) 0.1128(8) 0.091(5) 0.5000 Uiso D . . . 6 .
C57 C 1.0925(9) 0.0073(6) 0.1121(5) 0.1044 1.0000 Uani D . . . 6 .
C58 C 0.9512(18) 0.1107(12) 0.2255(8) 0.092(5) 0.5000 Uiso D . . . 5 .
C59 C 0.9998(19) 0.1560(10) 0.1619(7) 0.093(5) 0.5000 Uiso D . . . 5 .
C60 C 0.9958(16) 0.0802(9) 0.0961(8) 0.091(5) 0.5000 Uiso D . . . 5 .
H21 H 0.5231 0.5573 0.6592 0.0491 1.0000 Uiso R . . . . .
H31 H 0.6105 0.4078 0.6419 0.0482 1.0000 Uiso R . . . . .
H51 H 0.3397 0.3304 0.7923 0.0461 1.0000 Uiso R . . . . .
H61 H 0.2509 0.4784 0.8098 0.0462 1.0000 Uiso R . . . . .
H71 H 0.3016 0.6439 0.8074 0.0539 1.0000 Uiso R . . . . .
H81 H 0.2341 0.6262 0.6575 0.0814 1.0000 Uiso R . . . . .
H82 H 0.1664 0.6973 0.7188 0.0818 1.0000 Uiso R . . . . .
H83 H 0.1285 0.5891 0.7144 0.0820 1.0000 Uiso R . . . . .
H91 H 0.4024 0.7729 0.7609 0.0761 1.0000 Uiso R . . . . .
H92 H 0.4599 0.7056 0.6948 0.0754 1.0000 Uiso R . . . . .
H93 H 0.5239 0.7093 0.7738 0.0756 1.0000 Uiso R . . . . .
H101 H 0.6348 0.2687 0.7382 0.0675 1.0000 Uiso R . . . . .
H102 H 0.4850 0.2136 0.7284 0.0546 1.0000 Uiso R . . . . .
H103 H 0.5675 0.2352 0.6607 0.0546 1.0000 Uiso R . . . . .
H161 H 0.9557 0.4538 1.1213 0.0564 1.0000 Uiso R . . . . .
H171 H 1.0484 0.3047 1.0923 0.0600 1.0000 Uiso R . . . . .
H181 H 0.9715 0.2061 0.9845 0.0593 1.0000 Uiso R . . . . .
H191 H 0.8130 0.2588 0.9033 0.0547 1.0000 Uiso R . . . . .
H211 H 0.5383 0.7208 0.9762 0.0618 0.5000 Uiso R . . . 2 .
H212 H 0.6430 0.6860 1.0424 0.0828 0.5000 Uiso . . . . 3 .
H221 H 0.4725 0.7339 0.9298 0.0448 0.5000 Uiso R . . . 3 .
H231 H 0.6332 0.8690 1.0647 0.0902 0.5000 Uiso R . . . 3 .
H232 H 0.5685 0.8158 1.1086 0.0786 0.5000 Uiso R . . . 3 .
H241 H 0.5084 0.9452 1.1605 0.0964 0.5000 Uiso R . . . 3 .
H242 H 0.4960 1.0018 1.1108 0.0852 0.5000 Uiso R . . . 3 .
H251 H 0.6329 0.9923 1.2216 0.0882 0.5000 Uiso R . . . 3 .
H252 H 0.7353 0.9637 1.1699 0.0875 0.5000 Uiso R . . . 3 .
H261 H 0.8150 1.1266 1.1726 0.1122 0.5000 Uiso R . . . 3 .
H262 H 0.7069 1.1043 1.1051 0.1120 0.5000 Uiso R . . . 3 .
H263 H 0.8324 1.0390 1.1120 0.1123 0.5000 Uiso R . . . 3 .
H271 H 0.7055 0.6976 1.0999 0.0842 0.5000 Uiso R . . . 2 .
H281 H 0.5750 0.8199 0.9828 0.0613 0.5000 Uiso R . . . 2 .
H282 H 0.4354 0.7693 1.0065 0.0617 0.5000 Uiso R . . . 2 .
H291 H 0.5159 0.9644 1.0582 0.0893 0.5000 Uiso R . . . 2 .
H292 H 0.3633 0.9075 1.0668 0.0891 0.5000 Uiso R . . . 2 .
H301 H 0.4731 0.9420 0.9299 0.0880 0.5000 Uiso R . . . 2 .
H302 H 0.3234 0.8845 0.9406 0.0881 0.5000 Uiso R . . . 2 .
H311 H 0.4012 1.0711 0.9980 0.0948 0.5000 Uiso R . . . 2 .
H312 H 0.2939 1.0375 0.9327 0.0948 0.5000 Uiso R . . . 2 .
H313 H 0.2494 1.0407 1.0093 0.0948 0.5000 Uiso R . . . 2 .
H331 H 1.2679 0.2302 0.5786 0.0448 1.0000 Uiso R . . . . .
H341 H 1.1487 0.2085 0.6839 0.0449 1.0000 Uiso R . . . . .
H361 H 0.9392 0.4427 0.6756 0.0474 1.0000 Uiso R . . . . .
H371 H 1.0502 0.4621 0.5674 0.0471 1.0000 Uiso R . . . . .
H381 H 1.2340 0.2838 0.4634 0.0466 1.0000 Uiso R . . . . .
H391 H 1.3846 0.4574 0.5207 0.0672 1.0000 Uiso R . . . . .
H392 H 1.4261 0.3934 0.4487 0.0676 1.0000 Uiso R . . . . .
H393 H 1.4411 0.3579 0.5242 0.0680 1.0000 Uiso R . . . . .
H401 H 1.1913 0.3904 0.3891 0.0680 1.0000 Uiso R . . . . .
H402 H 1.0498 0.3615 0.4280 0.0674 1.0000 Uiso R . . . . .
H403 H 1.1386 0.4599 0.4553 0.0678 1.0000 Uiso R . . . . .
H411 H 0.8593 0.3157 0.7545 0.0649 1.0000 Uiso R . . . . .
H412 H 0.9709 0.2460 0.7679 0.0520 1.0000 Uiso R . . . . .
H413 H 0.9990 0.3527 0.7993 0.0520 1.0000 Uiso R . . . . .
H481 H 0.4197 -0.1857 0.5962 0.0558 1.0000 Uiso R . . . . .
H491 H 0.490(6) -0.079(4) 0.697(3) 0.053(16) 1.0000 Uiso . . . . . .
H501 H 0.6633 0.0498 0.6915 0.0535 1.0000 Uiso R . . . . .
H521 H 0.8996 0.0168 0.3545 0.0569 1.0000 Uiso R . . . . .
H531 H 1.0620 0.1885 0.3589 0.0629 1.0000 Uiso R . . . . .
H541 H 1.0263 0.1916 0.2128 0.0873 0.5000 Uiso R . . . 6 .
H542 H 1.1572 0.2250 0.2608 0.0871 0.5000 Uiso R . . . 6 .
H551 H 1.2707 0.1026 0.1847 0.0891 0.5000 Uiso R . . . 6 .
H552 H 1.2634 0.2057 0.1668 0.0832 0.5000 Uiso R . . . 6 .
H561 H 1.0165 0.1381 0.1187 0.0969 0.5000 Uiso R . . . 6 .
H562 H 1.1467 0.1264 0.0690 0.0969 0.5000 Uiso R . . . 6 .
H571 H 1.1828 -0.0172 0.1045 0.1238 0.5000 Uiso R . . . 6 .
H572 H 1.0272 -0.0222 0.0738 0.1238 0.5000 Uiso R . . . 6 .
H573 H 1.0573 -0.0059 0.1573 0.1238 0.5000 Uiso R . . . 6 .
H581 H 0.9017 0.0508 0.2082 0.1114 0.5000 Uiso R . . . 5 .
H582 H 0.8889 0.1501 0.2533 0.1114 0.5000 Uiso R . . . 5 .
H591 H 1.0986 0.1837 0.1712 0.0962 0.5000 Uiso R . . . 5 .
H592 H 0.9375 0.2040 0.1525 0.0962 0.5000 Uiso R . . . 5 .
H601 H 1.0331 0.1067 0.0547 0.0935 0.5000 Uiso R . . . 5 .
H602 H 0.8982 0.0530 0.0840 0.0936 0.5000 Uiso R . . . 5 .
H603 H 1.0914 -0.0416 0.0711 0.1238 0.5000 Uiso . . . . 5 .
H604 H 1.1877 0.0360 0.1214 0.1238 0.5000 Uiso . . . . 5 .
H605 H 1.0611 -0.0184 0.1534 0.1238 0.5000 Uiso . . . . 5 .
H471 H 0.5357 -0.1829 0.4859 0.0545 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11155(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . Cl1 . 2.4072(12) yes
Ru1 . O11 . 2.083(3) yes
Ru1 . O21 . 2.079(3) yes
Ru1 . C1 . 2.192(5) yes
Ru1 . C2 . 2.147(4) yes
Ru1 . C3 . 2.173(4) yes
Ru1 . C4 . 2.213(5) yes
Ru1 . C5 . 2.156(5) yes
Ru1 . C6 . 2.174(4) yes
Ru2 . Cl2 . 2.3969(12) yes
Ru2 . O12 . 2.068(3) yes
Ru2 . O22 . 2.092(3) yes
Ru2 . C32 . 2.188(4) yes
Ru2 . C33 . 2.155(4) yes
Ru2 . C34 . 2.124(4) yes
Ru2 . C35 . 2.173(4) yes
Ru2 . C36 . 2.171(4) yes
Ru2 . C37 . 2.161(4) yes
O11 . C11 . 1.245(5) yes
O21 . C13 . 1.257(5) yes
O31 . C14 . 1.228(6) yes
O41 . C22 . 1.358(15) yes
O41 . C23 . 1.383(17) yes
O51 . C27 . 1.394(19) yes
O51 . C28 . 1.343(18) yes
O12 . C42 . 1.271(5) yes
O22 . C44 . 1.251(5) yes
O32 . C45 . 1.218(6) yes
O42 . C53 . 1.349(7) yes
O42 . C58 . 1.308(17) yes
C1 . C2 . 1.419(7) yes
C1 . C6 . 1.403(7) yes
C1 . C7 . 1.498(7) yes
C2 . C3 . 1.413(7) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.404(7) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.407(7) yes
C4 . C10 . 1.492(7) yes
C5 . C6 . 1.405(7) yes
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C7 . C8 . 1.502(7) yes
C7 . C9 . 1.509(7) yes
C7 . H71 . 0.983 no
C8 . H81 . 0.970 no
C8 . H82 . 0.948 no
C8 . H83 . 0.959 no
C9 . H91 . 0.957 no
C9 . H92 . 0.967 no
C9 . H93 . 0.951 no
C10 . H101 . 0.944 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . C12 . 1.438(7) yes
C11 . C20 . 1.479(7) yes
C12 . C13 . 1.403(7) yes
C12 . C14 . 1.450(6) yes
C13 . C21 . 1.448(7) yes
C14 . C15 . 1.478(8) yes
C15 . C16 . 1.392(7) yes
C15 . C20 . 1.398(7) yes
C16 . C17 . 1.406(8) yes
C16 . H161 . 0.917 no
C17 . C18 . 1.402(8) yes
C17 . H171 . 0.951 no
C18 . C19 . 1.407(7) yes
C18 . H181 . 0.934 no
C19 . C20 . 1.374(7) yes
C19 . H191 . 0.915 no
C21 . C27 . 1.435(17) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.957 no
C23 . C24 . 1.4999(10) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.925 no
C24 . C25 . 1.5000(10) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.927 no
C25 . C26 . 1.4999(10) yes
C25 . H251 . 0.985 no
C25 . H252 . 0.950 no
C26 . H261 . 0.960 no
C26 . H262 . 0.963 no
C26 . H263 . 0.959 no
C27 . H271 . 0.958 no
C28 . C29 . 1.5000(10) yes
C28 . H281 . 0.959 no
C28 . H282 . 0.963 no
C29 . C30 . 1.4999(10) yes
C29 . H291 . 0.992 no
C29 . H292 . 0.979 no
C30 . C31 . 1.5000(10) yes
C30 . H301 . 0.980 no
C30 . H302 . 0.979 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.926 no
C32 . C33 . 1.415(7) yes
C32 . C37 . 1.427(6) yes
C32 . C38 . 1.490(7) yes
C33 . C34 . 1.394(7) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.411(7) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.394(7) yes
C35 . C41 . 1.488(7) yes
C36 . C37 . 1.399(7) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C38 . C39 . 1.520(6) yes
C38 . C40 . 1.510(7) yes
C38 . H381 . 0.976 no
C39 . H391 . 0.961 no
C39 . H392 . 0.963 no
C39 . H393 . 0.959 no
C40 . H401 . 0.960 no
C40 . H402 . 0.973 no
C40 . H403 . 0.957 no
C41 . H411 . 0.953 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . C43 . 1.385(7) yes
C42 . C52 . 1.445(7) yes
C43 . C44 . 1.431(7) yes
C43 . C45 . 1.469(6) yes
C44 . C51 . 1.474(7) yes
C45 . C46 . 1.463(7) yes
C46 . C47 . 1.418(6) yes
C46 . C51 . 1.390(7) yes
C47 . C48 . 1.394(8) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.396(8) yes
C48 . H481 . 0.940 no
C49 . C50 . 1.412(7) yes
C49 . H491 . 0.89(6) no
C50 . C51 . 1.379(7) yes
C50 . H501 . 0.927 no
C52 . C53 . 1.340(8) yes
C52 . H521 . 0.919 no
C53 . H531 . 0.940 no
C54 . C55 . 1.4997(10) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.931 no
C55 . C56 . 1.4997(10) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C56 . C57 . 1.4999(10) yes
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C57 . H571 . 0.950 no
C57 . H572 . 0.954 no
C57 . H573 . 0.951 no
C58 . C59 . 1.5001(10) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C59 . C60 . 1.4999(10) yes
C59 . H591 . 0.981 no
C59 . H592 . 0.973 no
C60 . H601 . 0.972 no
C60 . H602 . 0.974 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ru1 . O11 . 85.98(9) yes
Cl1 . Ru1 . O21 . 83.62(10) yes
O11 . Ru1 . O21 . 88.53(13) yes
Cl1 . Ru1 . C1 . 115.64(13) yes
O11 . Ru1 . C1 . 158.14(16) yes
O21 . Ru1 . C1 . 90.59(15) yes
Cl1 . Ru1 . C2 . 91.13(14) yes
O11 . Ru1 . C2 . 152.97(17) yes
O21 . Ru1 . C2 . 117.89(17) yes
C1 . Ru1 . C2 . 38.15(18) yes
Cl1 . Ru1 . C3 . 93.00(14) yes
O11 . Ru1 . C3 . 115.07(16) yes
O21 . Ru1 . C3 . 155.94(17) yes
C1 . Ru1 . C3 . 69.36(18) yes
C2 . Ru1 . C3 . 38.18(19) yes
Cl1 . Ru1 . C4 . 119.90(13) yes
O11 . Ru1 . C4 . 89.95(15) yes
O21 . Ru1 . C4 . 156.26(16) yes
C1 . Ru1 . C4 . 82.15(18) yes
C2 . Ru1 . C4 . 68.30(19) yes
Cl1 . Ru1 . C5 . 157.44(13) yes
O11 . Ru1 . C5 . 93.35(15) yes
O21 . Ru1 . C5 . 118.92(16) yes
C1 . Ru1 . C5 . 68.10(18) yes
C2 . Ru1 . C5 . 79.27(18) yes
Cl1 . Ru1 . C6 . 152.89(13) yes
O11 . Ru1 . C6 . 120.70(15) yes
O21 . Ru1 . C6 . 91.73(15) yes
C1 . Ru1 . C6 . 37.49(18) yes
C2 . Ru1 . C6 . 67.47(18) yes
C3 . Ru1 . C4 . 37.32(18) yes
C3 . Ru1 . C5 . 66.86(18) yes
C4 . Ru1 . C5 . 37.55(17) yes
C3 . Ru1 . C6 . 80.46(18) yes
C4 . Ru1 . C6 . 68.85(18) yes
C5 . Ru1 . C6 . 37.86(18) yes
Cl2 . Ru2 . O12 . 84.92(10) yes
Cl2 . Ru2 . O22 . 86.11(9) yes
O12 . Ru2 . O22 . 88.06(12) yes
Cl2 . Ru2 . C32 . 117.26(13) yes
O12 . Ru2 . C32 . 88.18(15) yes
O22 . Ru2 . C32 . 155.86(15) yes
Cl2 . Ru2 . C33 . 155.06(13) yes
O12 . Ru2 . C33 . 89.98(15) yes
O22 . Ru2 . C33 . 118.16(15) yes
C32 . Ru2 . C33 . 38.01(17) yes
Cl2 . Ru2 . C34 . 157.18(13) yes
O12 . Ru2 . C34 . 117.76(16) yes
O22 . Ru2 . C34 . 91.88(15) yes
C32 . Ru2 . C34 . 69.01(17) yes
C33 . Ru2 . C34 . 38.03(17) yes
Cl2 . Ru2 . C35 . 118.94(13) yes
O12 . Ru2 . C35 . 156.09(15) yes
O22 . Ru2 . C35 . 91.94(15) yes
C32 . Ru2 . C35 . 82.11(17) yes
C33 . Ru2 . C35 . 69.01(17) yes
Cl2 . Ru2 . C36 . 92.96(13) yes
O12 . Ru2 . C36 . 153.15(16) yes
O22 . Ru2 . C36 . 118.56(16) yes
C32 . Ru2 . C36 . 69.00(17) yes
C33 . Ru2 . C36 . 80.72(17) yes
Cl2 . Ru2 . C37 . 92.08(13) yes
O12 . Ru2 . C37 . 115.52(16) yes
O22 . Ru2 . C37 . 156.13(16) yes
C32 . Ru2 . C37 . 38.29(17) yes
C33 . Ru2 . C37 . 68.19(17) yes
C34 . Ru2 . C35 . 38.33(17) yes
C34 . Ru2 . C36 . 68.09(18) yes
C35 . Ru2 . C36 . 37.44(18) yes
C34 . Ru2 . C37 . 80.65(18) yes
C35 . Ru2 . C37 . 68.17(18) yes
C36 . Ru2 . C37 . 37.69(18) yes
Ru1 . O11 . C11 . 123.0(3) yes
Ru1 . O21 . C13 . 128.5(3) yes
C22 . O41 . C23 . 117.3(11) yes
C27 . O51 . C28 . 108.4(12) yes
Ru2 . O12 . C42 . 128.6(3) yes
Ru2 . O22 . C44 . 123.1(3) yes
C53 . O42 . C58 . 107.3(8) yes
Ru1 . C1 . C2 . 69.2(3) yes
Ru1 . C1 . C6 . 70.5(3) yes
C2 . C1 . C6 . 116.5(5) yes
Ru1 . C1 . C7 . 124.5(3) yes
C2 . C1 . C7 . 124.4(5) yes
C6 . C1 . C7 . 118.6(4) yes
Ru1 . C2 . C1 . 72.6(3) yes
Ru1 . C2 . C3 . 71.9(3) yes
C1 . C2 . C3 . 122.6(5) yes
Ru1 . C2 . H21 . 129.3 no
C1 . C2 . H21 . 118.7 no
C3 . C2 . H21 . 118.7 no
Ru1 . C3 . C2 . 69.9(3) yes
Ru1 . C3 . C4 . 72.9(3) yes
C2 . C3 . C4 . 120.7(5) yes
Ru1 . C3 . H31 . 130.1 no
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 119.7 no
Ru1 . C4 . C3 . 69.8(3) yes
Ru1 . C4 . C5 . 69.0(3) yes
C3 . C4 . C5 . 116.1(5) yes
Ru1 . C4 . C10 . 126.3(3) yes
C3 . C4 . C10 . 121.5(4) yes
C5 . C4 . C10 . 122.1(4) yes
Ru1 . C5 . C4 . 73.4(3) yes
Ru1 . C5 . C6 . 71.8(3) yes
C4 . C5 . C6 . 123.8(5) yes
Ru1 . C5 . H51 . 129.8 no
C4 . C5 . H51 . 118.2 no
C6 . C5 . H51 . 118.0 no
Ru1 . C6 . C5 . 70.4(3) yes
Ru1 . C6 . C1 . 72.0(3) yes
C5 . C6 . C1 . 120.3(4) yes
Ru1 . C6 . H61 . 130.5 no
C5 . C6 . H61 . 119.9 no
C1 . C6 . H61 . 119.8 no
C1 . C7 . C8 . 105.6(4) yes
C1 . C7 . C9 . 115.2(5) yes
C8 . C7 . C9 . 108.6(5) yes
C1 . C7 . H71 . 109.5 no
C8 . C7 . H71 . 109.8 no
C9 . C7 . H71 . 108.1 no
C7 . C8 . H81 . 106.8 no
C7 . C8 . H82 . 108.4 no
H81 . C8 . H82 . 111.2 no
C7 . C8 . H83 . 110.1 no
H81 . C8 . H83 . 110.9 no
H82 . C8 . H83 . 109.4 no
C7 . C9 . H91 . 110.5 no
C7 . C9 . H92 . 107.8 no
H91 . C9 . H92 . 109.5 no
C7 . C9 . H93 . 110.2 no
H91 . C9 . H93 . 109.3 no
H92 . C9 . H93 . 109.6 no
C4 . C10 . H101 . 107.7 no
C4 . C10 . H102 . 110.0 no
H101 . C10 . H102 . 109.9 no
C4 . C10 . H103 . 109.9 no
H101 . C10 . H103 . 109.9 no
H102 . C10 . H103 . 109.5 no
O11 . C11 . C12 . 130.1(5) yes
O11 . C11 . C20 . 123.1(5) yes
C12 . C11 . C20 . 106.9(4) yes
C11 . C12 . C13 . 123.9(4) yes
C11 . C12 . C14 . 109.4(4) yes
C13 . C12 . C14 . 126.7(5) yes
C12 . C13 . O21 . 124.2(5) yes
C12 . C13 . C21 . 115.5(4) yes
O21 . C13 . C21 . 120.3(5) yes
C12 . C14 . O31 . 129.4(5) yes
C12 . C14 . C15 . 105.8(4) yes
O31 . C14 . C15 . 124.7(4) yes
C14 . C15 . C16 . 130.4(5) yes
C14 . C15 . C20 . 109.6(4) yes
C16 . C15 . C20 . 119.9(5) yes
C15 . C16 . C17 . 118.7(5) yes
C15 . C16 . H161 . 119.9 no
C17 . C16 . H161 . 121.3 no
C16 . C17 . C18 . 120.7(5) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 119.0 no
C17 . C18 . C19 . 119.9(5) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 120.4 no
C18 . C19 . C20 . 118.7(5) yes
C18 . C19 . H191 . 121.1 no
C20 . C19 . H191 . 120.1 no
C11 . C20 . C15 . 108.2(5) yes
C11 . C20 . C19 . 129.7(4) yes
C15 . C20 . C19 . 122.0(5) yes
C13 . C21 . C27 . 142.9(9) yes
C13 . C21 . H211 . 109.0 no
C27 . C21 . H211 . 108.0 no
C21 . C22 . O41 . 133.7(11) yes
C21 . C22 . H221 . 112.9 no
O41 . C22 . H221 . 113.4 no
O41 . C23 . C24 . 124.8(12) yes
O41 . C23 . H231 . 88.9 no
C24 . C23 . H231 . 88.6 no
O41 . C23 . H232 . 118.0 no
C24 . C23 . H232 . 117.2 no
H231 . C23 . H232 . 90.2 no
C23 . C24 . C25 . 133.1(13) yes
C23 . C24 . H241 . 88.4 no
C25 . C24 . H241 . 88.9 no
C23 . C24 . H242 . 114.4 no
C25 . C24 . H242 . 112.4 no
H241 . C24 . H242 . 90.6 no
C24 . C25 . C26 . 105.2(11) yes
C24 . C25 . H251 . 99.1 no
C26 . C25 . H251 . 154.1 no
C24 . C25 . H252 . 93.2 no
C26 . C25 . H252 . 93.6 no
H251 . C25 . H252 . 93.8 no
C25 . C26 . H261 . 109.8 no
C25 . C26 . H262 . 109.9 no
H261 . C26 . H262 . 109.9 no
C25 . C26 . H263 . 106.7 no
H261 . C26 . H263 . 109.9 no
H262 . C26 . H263 . 110.6 no
C21 . C27 . O51 . 106.5(13) yes
C21 . C27 . H271 . 125.7 no
O51 . C27 . H271 . 127.7 no
O51 . C28 . C29 . 108.7(12) yes
O51 . C28 . H281 . 109.7 no
C29 . C28 . H281 . 109.8 no
O51 . C28 . H282 . 110.3 no
C29 . C28 . H282 . 110.5 no
H281 . C28 . H282 . 107.8 no
C28 . C29 . C30 . 107.7(11) yes
C28 . C29 . H291 . 110.9 no
C30 . C29 . H291 . 109.4 no
C28 . C29 . H292 . 108.5 no
C30 . C29 . H292 . 110.0 no
H291 . C29 . H292 . 110.2 no
C29 . C30 . C31 . 106.2(11) yes
C29 . C30 . H301 . 112.4 no
C31 . C30 . H301 . 109.9 no
C29 . C30 . H302 . 109.0 no
C31 . C30 . H302 . 109.2 no
H301 . C30 . H302 . 110.0 no
C30 . C31 . H311 . 103.6 no
C30 . C31 . H312 . 104.1 no
H311 . C31 . H312 . 109.5 no
C30 . C31 . H313 . 129.3 no
H311 . C31 . H313 . 104.8 no
H312 . C31 . H313 . 104.8 no
Ru2 . C32 . C33 . 69.7(2) yes
Ru2 . C32 . C37 . 69.8(2) yes
C33 . C32 . C37 . 116.7(4) yes
Ru2 . C32 . C38 . 124.3(3) yes
C33 . C32 . C38 . 118.8(4) yes
C37 . C32 . C38 . 124.0(4) yes
Ru2 . C33 . C32 . 72.3(3) yes
Ru2 . C33 . C34 . 69.8(3) yes
C32 . C33 . C34 . 120.9(4) yes
Ru2 . C33 . H331 . 131.3 no
C32 . C33 . H331 . 119.5 no
C34 . C33 . H331 . 119.6 no
Ru2 . C34 . C33 . 72.2(3) yes
Ru2 . C34 . C35 . 72.7(3) yes
C33 . C34 . C35 . 121.8(5) yes
Ru2 . C34 . H341 . 128.4 no
C33 . C34 . H341 . 119.1 no
C35 . C34 . H341 . 119.1 no
Ru2 . C35 . C34 . 69.0(3) yes
Ru2 . C35 . C36 . 71.2(3) yes
C34 . C35 . C36 . 118.0(4) yes
Ru2 . C35 . C41 . 129.1(3) yes
C34 . C35 . C41 . 120.2(5) yes
C36 . C35 . C41 . 121.7(4) yes
Ru2 . C36 . C35 . 71.4(3) yes
Ru2 . C36 . C37 . 70.8(3) yes
C35 . C36 . C37 . 120.8(4) yes
Ru2 . C36 . H361 . 131.1 no
C35 . C36 . H361 . 119.6 no
C37 . C36 . H361 . 119.6 no
Ru2 . C37 . C32 . 71.9(3) yes
Ru2 . C37 . C36 . 71.5(3) yes
C32 . C37 . C36 . 121.8(5) yes
Ru2 . C37 . H371 . 130.3 no
C32 . C37 . H371 . 119.0 no
C36 . C37 . H371 . 119.2 no
C32 . C38 . C39 . 108.9(4) yes
C32 . C38 . C40 . 115.1(4) yes
C39 . C38 . C40 . 112.7(4) yes
C32 . C38 . H381 . 106.3 no
C39 . C38 . H381 . 108.2 no
C40 . C38 . H381 . 105.2 no
C38 . C39 . H391 . 107.8 no
C38 . C39 . H392 . 108.9 no
H391 . C39 . H392 . 109.7 no
C38 . C39 . H393 . 109.9 no
H391 . C39 . H393 . 110.3 no
H392 . C39 . H393 . 110.2 no
C38 . C40 . H401 . 108.2 no
C38 . C40 . H402 . 109.2 no
H401 . C40 . H402 . 110.1 no
C38 . C40 . H403 . 108.6 no
H401 . C40 . H403 . 110.1 no
H402 . C40 . H403 . 110.6 no
C35 . C41 . H411 . 110.6 no
C35 . C41 . H412 . 109.2 no
H411 . C41 . H412 . 109.2 no
C35 . C41 . H413 . 109.2 no
H411 . C41 . H413 . 109.2 no
H412 . C41 . H413 . 109.5 no
O12 . C42 . C43 . 124.3(4) yes
O12 . C42 . C52 . 115.8(4) yes
C43 . C42 . C52 . 119.9(4) yes
C42 . C43 . C44 . 124.1(4) yes
C42 . C43 . C45 . 128.3(5) yes
C44 . C43 . C45 . 107.4(4) yes
C43 . C44 . O22 . 129.8(4) yes
C43 . C44 . C51 . 107.7(4) yes
O22 . C44 . C51 . 122.4(4) yes
C43 . C45 . O32 . 129.2(5) yes
C43 . C45 . C46 . 107.3(4) yes
O32 . C45 . C46 . 123.3(4) yes
C45 . C46 . C47 . 129.9(5) yes
C45 . C46 . C51 . 108.7(4) yes
C47 . C46 . C51 . 121.3(5) yes
C46 . C47 . C48 . 116.3(5) yes
C46 . C47 . H471 . 121.8 no
C48 . C47 . H471 . 121.9 no
C47 . C48 . C49 . 122.2(5) yes
C47 . C48 . H481 . 118.4 no
C49 . C48 . H481 . 119.4 no
C48 . C49 . C50 . 120.2(5) yes
C48 . C49 . H491 . 118(4) no
C50 . C49 . H491 . 122(4) no
C49 . C50 . C51 . 117.9(5) yes
C49 . C50 . H501 . 122.4 no
C51 . C50 . H501 . 119.6 no
C44 . C51 . C46 . 108.9(4) yes
C44 . C51 . C50 . 129.4(4) yes
C46 . C51 . C50 . 121.7(4) yes
C42 . C52 . C53 . 119.7(5) yes
C42 . C52 . H521 . 118.4 no
C53 . C52 . H521 . 121.8 no
O42 . C53 . C52 . 124.6(5) yes
O42 . C53 . H531 . 116.7 no
C52 . C53 . H531 . 118.7 no
O42 . C54 . C55 . 116.5(11) yes
O42 . C54 . H541 . 106.3 no
C55 . C54 . H541 . 106.2 no
O42 . C54 . H542 . 121.4 no
C55 . C54 . H542 . 99.0 no
H541 . C54 . H542 . 106.3 no
C54 . C55 . C56 . 99.5(11) yes
C54 . C55 . H551 . 111.2 no
C56 . C55 . H551 . 111.8 no
C54 . C55 . H552 . 110.3 no
C56 . C55 . H552 . 111.3 no
H551 . C55 . H552 . 112.2 no
C55 . C56 . C57 . 103.9(10) yes
C55 . C56 . H561 . 112.9 no
C57 . C56 . H561 . 111.6 no
C55 . C56 . H562 . 108.5 no
C57 . C56 . H562 . 110.4 no
H561 . C56 . H562 . 109.5 no
C56 . C57 . H571 . 110.0 no
C56 . C57 . H572 . 109.4 no
H571 . C57 . H572 . 109.2 no
C56 . C57 . H573 . 109.7 no
H571 . C57 . H573 . 109.4 no
H572 . C57 . H573 . 109.1 no
O42 . C58 . C59 . 110.2(13) yes
O42 . C58 . H581 . 109.7 no
C59 . C58 . H581 . 109.4 no
O42 . C58 . H582 . 109.0 no
C59 . C58 . H582 . 109.0 no
H581 . C58 . H582 . 109.5 no
C58 . C59 . C60 . 107.9(13) yes
C58 . C59 . H591 . 109.6 no
C60 . C59 . H591 . 108.5 no
C58 . C59 . H592 . 111.3 no
C60 . C59 . H592 . 109.0 no
H591 . C59 . H592 . 110.5 no
C59 . C60 . H601 . 109.7 no
C59 . C60 . H602 . 110.6 no
H601 . C60 . H602 . 108.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C6 . H61 . O31 2_667 125.15(14) 0.950 2.533 3.176(11) yes
C21 . H211 . O41 . 131.7(4) 0.950 1.792 2.526(11) yes
C21 . H211 . C28 . 121.5(6) 0.950 1.583 2.231(11) yes
C21 . H212 . O31 . 129.8(4) 0.950 2.100 2.804(11) yes
O51 . H231 . C31 2_677 162.7(15) 1.099 1.849 2.917(11) yes
C23 . H232 . C27 . 122.9(8) 0.925 1.634 2.273(11) yes
C26 . H261 . C58 1_566 124.1(8) 0.960 1.651 2.328(11) yes
C26 . H262 . C30 2_677 135.8(7) 0.963 1.570 2.358(11) yes
C26 . H263 . C57 1_566 142.2(4) 0.959 2.522 3.332(11) yes
C26 . H263 . C60 1_566 123.1(7) 0.959 1.650 2.317(11) yes
C27 . H271 . O31 . 127.9(6) 0.958 1.634 2.348(11) yes
C22 . H281 . C31 2_677 166.0(13) 1.112 2.331 3.421(11) yes
C29 . H291 . C30 2_677 138.4(8) 0.992 1.720 2.548(11) yes
C31 . H311 . O41 2_677 148.9(7) 0.950 1.689 2.550(11) yes
C31 . H311 . C28 2_677 139.9(8) 0.950 1.810 2.609(11) yes
C31 . H311 . C29 2_677 128.1(7) 0.950 1.600 2.310(11) yes
C31 . H311 . C30 2_677 135.4(7) 0.950 2.054 2.811(11) yes
C31 . H312 . C25 2_677 138.4(6) 0.950 2.105 2.885(11) yes
C31 . H313 . C56 1_466 162.4(5) 0.926 2.502 3.396(11) yes
C31 . H313 . C57 1_466 150.3(3) 0.926 2.520 3.355(11) yes
C33 . H331 . O32 2_756 128.55(14) 0.950 2.445 3.127(11) yes
C52 . H521 . O32 . 127.43(15) 0.919 2.322 2.971(11) yes
C56 . H561 . C26 1_544 136.3(4) 0.950 2.505 3.259(11) yes
C60 . H561 . C54 . 122.5(11) 0.875 2.269 2.837(11) yes
C59 . H561 . C60 . 123.7(19) 0.825 0.875 1.500(11) yes
C57 . H573 . O42 . 126.5(2) 0.951 2.338 3.003(11) yes
C58 . H581 . C25 1_544 130.0(6) 0.950 2.210 2.913(11) yes
C59 . H591 . C55 . 132.6(9) 0.981 1.202 2.002(11) yes
C60 . H602 . C26 1_544 122.4(7) 0.974 1.644 2.317(11) yes
C60 . H602 . C31 2_666 164.9(5) 0.974 2.480 3.430(11) yes


####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1536691'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.7108(3)
_cell_length_b                   12.7742(4)
_cell_length_c                   12.7925(3)
_cell_angle_alpha                64.6825(15)
_cell_angle_beta                 74.5158(17)
_cell_angle_gamma                83.476(2)
_cell_volume                     1097.68(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C20 H20 Cl2 N4 O4 Ru2 
# Dc =      1.98 Fooo =    524.00 Mu =     16.56 M =    653.45
# Found Formula = C24 H25 Cl1 O4 Ru1 
# Dc =      1.55 FOOO =    524.00 Mu =      8.64 M =    513.98

_chemical_formula_sum            'C24 H25 Cl1 O4 Ru1'
_chemical_formula_moiety         'C24 H25 Cl1 O4 Ru1'
_chemical_compound_source        ?
_chemical_formula_weight         513.98


_cell_measurement_reflns_used    192
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.230

_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    0.864

# Sheldrick geometric approximatio 0.85 0.93 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            18999
_reflns_number_total             4878
_diffrn_reflns_av_R_equivalents  0.010
# Number of reflections without Friedels Law is 4878 
# Number of reflections with Friedels Law is 4878 
# Theoretical number of reflections is about 4899 


_diffrn_reflns_theta_min         1.764
_diffrn_reflns_theta_max         27.212
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        26.668
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              -14
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   3.20
_oxford_diffrn_Wilson_scale      70.72

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.28
_refine_diff_density_max         0.55


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     0
_refine_ls_number_parameters     271
_oxford_refine_ls_R_factor_ref   0.0219
_refine_ls_wR_factor_ref         0.0469
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0011721
_refine_ls_shift/su_mean         0.0000381


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4863
_refine_ls_R_factor_all          0.0370
_refine_ls_wR_factor_all         0.0500

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3692
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_gt          0.0469

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.62 1.99 0.736 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 1.10474(2) 0.640008(17) 0.106213(16) 0.0377 1.0000 Uani . . . . . .
O1 O 0.9445(2) 0.50780(14) 0.23942(15) 0.0531 1.0000 Uani . . . . . .
O2 O 1.0478(2) 0.72781(14) 0.21465(13) 0.0431 1.0000 Uani . . . . . .
O3 O 0.7052(2) 0.57814(15) 0.58174(15) 0.0525 1.0000 Uani . . . . . .
O4 O 0.9436(3) 0.95007(17) 0.40370(17) 0.0655 1.0000 Uani . . . . . .
Cl1 Cl 0.82823(8) 0.72614(6) 0.05451(6) 0.0592 1.0000 Uani . . . . . .
C1 C 0.8666(3) 0.5048(2) 0.3404(2) 0.0541 1.0000 Uani . . . . . .
C2 C 0.8653(3) 0.5925(2) 0.3819(2) 0.0537 1.0000 Uani . . . . . .
C3 C 0.9508(3) 0.6993(2) 0.3216(2) 0.0484 1.0000 Uani . . . . . .
C4 C 0.7493(3) 0.5369(2) 0.5041(2) 0.0541 1.0000 Uani . . . . . .
C5 C 0.6865(3) 0.4212(2) 0.5312(2) 0.0548 1.0000 Uani . . . . . .
C6 C 0.5772(3) 0.3367(2) 0.6320(2) 0.0571 1.0000 Uani . . . . . .
C7 C 0.5430(4) 0.2350(2) 0.6281(2) 0.0607 1.0000 Uani . . . . . .
C8 C 0.6167(3) 0.2147(2) 0.5276(2) 0.0640 1.0000 Uani . . . . . .
C9 C 0.7232(3) 0.2985(2) 0.4253(3) 0.0595 1.0000 Uani . . . . . .
C10 C 0.7572(3) 0.3999(2) 0.4308(2) 0.0562 1.0000 Uani . . . . . .
C11 C 0.9132(3) 0.7718(2) 0.3871(2) 0.0509 1.0000 Uani . . . . . .
C12 C 0.9849(4) 0.8787(2) 0.3382(2) 0.0597 1.0000 Uani . . . . . .
C13 C 1.1188(4) 0.9313(2) 0.2209(3) 0.0657 1.0000 Uani . . . . . .
C14 C 0.8119(4) 0.8926(3) 0.5150(3) 0.0688 1.0000 Uani . . . . . .
C15 C 1.2986(3) 0.7496(2) -0.05420(19) 0.0459 1.0000 Uani . . . . . .
C16 C 1.3779(3) 0.70041(19) 0.04568(19) 0.0434 1.0000 Uani . . . . . .
C17 C 1.3790(3) 0.5808(2) 0.1190(2) 0.0425 1.0000 Uani . . . . . .
C18 C 1.2965(3) 0.50337(19) 0.09245(19) 0.0421 1.0000 Uani . . . . . .
C19 C 1.2204(3) 0.54942(19) -0.00701(19) 0.0426 1.0000 Uani . . . . . .
C20 C 1.2198(3) 0.6671(2) -0.07387(19) 0.0445 1.0000 Uani . . . . . .
C21 C 1.2910(4) 0.8752(2) -0.1325(2) 0.0561 1.0000 Uani . . . . . .
C22 C 1.2899(4) 0.9548(2) -0.0737(2) 0.0649 1.0000 Uani . . . . . .
C23 C 1.4438(4) 0.9028(2) -0.2447(2) 0.0645 1.0000 Uani . . . . . .
C24 C 1.2801(3) 0.3797(2) 0.1737(2) 0.0497 1.0000 Uani . . . . . .
H61 H 0.5283 0.3488 0.7018 0.0689 1.0000 Uiso R . . . . .
H71 H 0.4692 0.1779 0.6960 0.0731 1.0000 Uiso R . . . . .
H81 H 0.5966 0.1412 0.5279 0.0780 1.0000 Uiso R . . . . .
H91 H 0.7696 0.2918 0.3526 0.0704 1.0000 Uiso R . . . . .
H111 H 0.8326 0.7455 0.4661 0.0579 1.0000 Uiso R . . . . .
H131 H 1.1510 1.0069 0.2100 0.0989 1.0000 Uiso R . . . . .
H132 H 1.0624 0.9427 0.1567 0.0992 1.0000 Uiso R . . . . .
H133 H 1.2269 0.8815 0.2189 0.0995 1.0000 Uiso R . . . . .
H141 H 0.7810 0.9420 0.5566 0.1034 1.0000 Uiso R . . . . .
H142 H 0.7065 0.8759 0.5000 0.1026 1.0000 Uiso R . . . . .
H143 H 0.8633 0.8223 0.5623 0.1022 1.0000 Uiso R . . . . .
H161 H 1.4161 0.7524 0.0718 0.0524 1.0000 Uiso R . . . . .
H171 H 1.4144 0.5540 0.1948 0.0513 1.0000 Uiso R . . . . .
H191 H 1.1443 0.4989 -0.0168 0.0510 1.0000 Uiso R . . . . .
H201 H 1.1416 0.6976 -0.1290 0.0537 1.0000 Uiso R . . . . .
H211 H 1.1786 0.8882 -0.1588 0.0676 1.0000 Uiso R . . . . .
H221 H 1.1842 0.9377 -0.0067 0.0976 1.0000 Uiso R . . . . .
H222 H 1.4014 0.9414 -0.0466 0.0965 1.0000 Uiso R . . . . .
H223 H 1.2844 1.0345 -0.1313 0.0980 1.0000 Uiso R . . . . .
H231 H 1.5577 0.8949 -0.2213 0.0959 1.0000 Uiso R . . . . .
H232 H 1.4330 0.9826 -0.3021 0.0968 1.0000 Uiso R . . . . .
H233 H 1.4413 0.8489 -0.2800 0.0968 1.0000 Uiso R . . . . .
H241 H 1.2117 0.3708 0.2493 0.0746 1.0000 Uiso R . . . . .
H242 H 1.3953 0.3470 0.1800 0.0750 1.0000 Uiso R . . . . .
H243 H 1.2209 0.3395 0.1440 0.0753 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.16749(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . O1 . 2.0423(15) yes
Ru1 . O2 . 2.0661(15) yes
Ru1 . Cl1 . 2.4066(6) yes
Ru1 . C15 . 2.188(2) yes
Ru1 . C16 . 2.149(2) yes
Ru1 . C17 . 2.187(2) yes
Ru1 . C18 . 2.191(2) yes
Ru1 . C19 . 2.178(2) yes
Ru1 . C20 . 2.124(2) yes
O1 . C1 . 1.257(3) yes
O2 . C3 . 1.286(3) yes
O3 . C4 . 1.267(3) yes
O4 . C12 . 1.442(3) yes
O4 . C14 . 1.449(3) yes
C1 . C2 . 1.428(4) yes
C1 . C10 . 1.502(3) yes
C2 . C3 . 1.387(4) yes
C2 . C4 . 1.483(3) yes
C3 . C11 . 1.454(3) yes
C4 . C5 . 1.474(4) yes
C5 . C6 . 1.406(3) yes
C5 . C10 . 1.383(4) yes
C6 . C7 . 1.379(4) yes
C6 . H61 . 0.943 no
C7 . C8 . 1.379(4) yes
C7 . H71 . 0.949 no
C8 . C9 . 1.400(3) yes
C8 . H81 . 0.967 no
C9 . C10 . 1.383(4) yes
C9 . H91 . 0.940 no
C11 . C12 . 1.349(4) yes
C11 . H111 . 0.970 no
C12 . C13 . 1.496(4) yes
C13 . H131 . 0.967 no
C13 . H132 . 0.979 no
C13 . H133 . 0.991 no
C14 . H141 . 0.961 no
C14 . H142 . 0.949 no
C14 . H143 . 0.955 no
C15 . C16 . 1.430(3) yes
C15 . C20 . 1.413(3) yes
C15 . C21 . 1.489(3) yes
C16 . C17 . 1.410(3) yes
C16 . H161 . 0.963 no
C17 . C18 . 1.429(3) yes
C17 . H171 . 0.985 no
C18 . C19 . 1.410(3) yes
C18 . C24 . 1.470(3) yes
C19 . C20 . 1.376(3) yes
C19 . H191 . 0.986 no
C20 . H201 . 0.976 no
C21 . C22 . 1.501(4) yes
C21 . C23 . 1.527(3) yes
C21 . H211 . 0.983 no
C22 . H221 . 0.977 no
C22 . H222 . 0.981 no
C22 . H223 . 0.973 no
C23 . H231 . 0.982 no
C23 . H232 . 0.979 no
C23 . H233 . 0.975 no
C24 . H241 . 0.935 no
C24 . H242 . 0.946 no
C24 . H243 . 0.964 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ru1 . O2 . 88.68(7) yes
O1 . Ru1 . Cl1 . 84.96(5) yes
O2 . Ru1 . Cl1 . 83.65(5) yes
O1 . Ru1 . C15 . 165.85(8) yes
O2 . Ru1 . C15 . 105.02(8) yes
Cl1 . Ru1 . C15 . 99.83(7) yes
O1 . Ru1 . C16 . 140.82(8) yes
O2 . Ru1 . C16 . 89.31(8) yes
Cl1 . Ru1 . C16 . 133.60(6) yes
C15 . Ru1 . C16 . 38.49(9) yes
O1 . Ru1 . C17 . 104.49(7) yes
O2 . Ru1 . C17 . 100.84(8) yes
Cl1 . Ru1 . C17 . 169.52(6) yes
C15 . Ru1 . C17 . 69.92(8) yes
C16 . Ru1 . C17 . 37.95(8) yes
O1 . Ru1 . C18 . 85.29(7) yes
O2 . Ru1 . C18 . 133.69(8) yes
Cl1 . Ru1 . C18 . 141.02(6) yes
C15 . Ru1 . C18 . 82.66(8) yes
C16 . Ru1 . C18 . 68.43(8) yes
O1 . Ru1 . C19 . 96.96(8) yes
O2 . Ru1 . C19 . 168.48(7) yes
Cl1 . Ru1 . C19 . 106.78(6) yes
C15 . Ru1 . C19 . 68.94(8) yes
C16 . Ru1 . C19 . 79.96(9) yes
O1 . Ru1 . C20 . 129.29(8) yes
O2 . Ru1 . C20 . 140.83(8) yes
Cl1 . Ru1 . C20 . 89.86(7) yes
C15 . Ru1 . C20 . 38.22(9) yes
C16 . Ru1 . C20 . 67.76(9) yes
C17 . Ru1 . C18 . 38.09(8) yes
C17 . Ru1 . C19 . 68.06(9) yes
C18 . Ru1 . C19 . 37.67(8) yes
C17 . Ru1 . C20 . 80.67(9) yes
C18 . Ru1 . C20 . 68.08(8) yes
C19 . Ru1 . C20 . 37.29(8) yes
Ru1 . O1 . C1 . 124.89(17) yes
Ru1 . O2 . C3 . 131.03(16) yes
C12 . O4 . C14 . 109.9(2) yes
O1 . C1 . C2 . 127.5(2) yes
O1 . C1 . C10 . 118.8(3) yes
C2 . C1 . C10 . 113.6(2) yes
C1 . C2 . C3 . 128.4(2) yes
C1 . C2 . C4 . 100.5(2) yes
C3 . C2 . C4 . 131.1(3) yes
C2 . C3 . O2 . 119.4(2) yes
C2 . C3 . C11 . 114.7(2) yes
O2 . C3 . C11 . 125.9(2) yes
C2 . C4 . O3 . 126.9(2) yes
C2 . C4 . C5 . 112.5(2) yes
O3 . C4 . C5 . 120.6(2) yes
C4 . C5 . C6 . 133.7(3) yes
C4 . C5 . C10 . 107.3(2) yes
C6 . C5 . C10 . 119.0(3) yes
C5 . C6 . C7 . 119.1(3) yes
C5 . C6 . H61 . 120.7 no
C7 . C6 . H61 . 120.2 no
C6 . C7 . C8 . 120.9(2) yes
C6 . C7 . H71 . 119.2 no
C8 . C7 . H71 . 119.8 no
C7 . C8 . C9 . 121.0(3) yes
C7 . C8 . H81 . 119.8 no
C9 . C8 . H81 . 119.2 no
C8 . C9 . C10 . 117.4(3) yes
C8 . C9 . H91 . 124.6 no
C10 . C9 . H91 . 117.9 no
C1 . C10 . C9 . 131.4(3) yes
C1 . C10 . C5 . 106.1(2) yes
C9 . C10 . C5 . 122.5(2) yes
C3 . C11 . C12 . 120.9(2) yes
C3 . C11 . H111 . 120.9 no
C12 . C11 . H111 . 118.2 no
O4 . C12 . C11 . 120.1(2) yes
O4 . C12 . C13 . 114.0(2) yes
C11 . C12 . C13 . 125.8(3) yes
C12 . C13 . H131 . 108.0 no
C12 . C13 . H132 . 109.3 no
H131 . C13 . H132 . 107.3 no
C12 . C13 . H133 . 110.5 no
H131 . C13 . H133 . 110.5 no
H132 . C13 . H133 . 111.0 no
O4 . C14 . H141 . 109.5 no
O4 . C14 . H142 . 110.2 no
H141 . C14 . H142 . 109.2 no
O4 . C14 . H143 . 108.5 no
H141 . C14 . H143 . 109.7 no
H142 . C14 . H143 . 109.7 no
Ru1 . C15 . C16 . 69.29(11) yes
Ru1 . C15 . C20 . 68.43(12) yes
C16 . C15 . C20 . 113.8(2) yes
Ru1 . C15 . C21 . 130.21(16) yes
C16 . C15 . C21 . 125.9(2) yes
C20 . C15 . C21 . 120.3(2) yes
C15 . C16 . Ru1 . 72.22(12) yes
C15 . C16 . C17 . 123.9(2) yes
Ru1 . C16 . C17 . 72.50(12) yes
C15 . C16 . H161 . 117.8 no
Ru1 . C16 . H161 . 121.4 no
C17 . C16 . H161 . 117.5 no
Ru1 . C17 . C16 . 69.55(12) yes
Ru1 . C17 . C18 . 71.10(12) yes
C16 . C17 . C18 . 118.5(2) yes
Ru1 . C17 . H171 . 121.1 no
C16 . C17 . H171 . 119.6 no
C18 . C17 . H171 . 120.8 no
Ru1 . C18 . C17 . 70.81(12) yes
Ru1 . C18 . C19 . 70.64(12) yes
C17 . C18 . C19 . 118.7(2) yes
Ru1 . C18 . C24 . 126.26(15) yes
C17 . C18 . C24 . 119.8(2) yes
C19 . C18 . C24 . 121.4(2) yes
Ru1 . C19 . C18 . 71.70(13) yes
Ru1 . C19 . C20 . 69.23(13) yes
C18 . C19 . C20 . 120.2(2) yes
Ru1 . C19 . H191 . 120.1 no
C18 . C19 . H191 . 118.7 no
C20 . C19 . H191 . 119.6 no
C15 . C20 . Ru1 . 73.34(13) yes
C15 . C20 . C19 . 124.7(2) yes
Ru1 . C20 . C19 . 73.48(13) yes
C15 . C20 . H201 . 116.2 no
Ru1 . C20 . H201 . 117.4 no
C19 . C20 . H201 . 118.0 no
C15 . C21 . C22 . 114.9(2) yes
C15 . C21 . C23 . 108.4(2) yes
C22 . C21 . C23 . 112.2(2) yes
C15 . C21 . H211 . 107.1 no
C22 . C21 . H211 . 107.4 no
C23 . C21 . H211 . 106.3 no
C21 . C22 . H221 . 108.8 no
C21 . C22 . H222 . 107.7 no
H221 . C22 . H222 . 111.2 no
C21 . C22 . H223 . 109.0 no
H221 . C22 . H223 . 109.7 no
H222 . C22 . H223 . 110.5 no
C21 . C23 . H231 . 107.7 no
C21 . C23 . H232 . 110.0 no
H231 . C23 . H232 . 108.8 no
C21 . C23 . H233 . 110.0 no
H231 . C23 . H233 . 110.0 no
H232 . C23 . H233 . 110.3 no
C18 . C24 . H241 . 109.8 no
C18 . C24 . H242 . 110.2 no
H241 . C24 . H242 . 109.0 no
C18 . C24 . H243 . 109.7 no
H241 . C24 . H243 . 108.8 no
H242 . C24 . H243 . 109.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O3 . 130.35(8) 0.970 2.173 2.897(4) yes
C17 . H171 . O3 2_766 139.39(6) 0.985 2.586 3.395(4) yes


####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1536690'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.3428(7)
_cell_length_b                   11.6272(8)
_cell_length_c                   12.1199(11)
_cell_angle_alpha                65.746(6)
_cell_angle_beta                 76.952(5)
_cell_angle_gamma                80.911(4)
_cell_volume                     1415.89(13)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C40 H40 Cl4 N8 O8 Ru4 
# Dc =      1.53 Fooo =    626.00 Mu =     12.84 M =    653.45
# Found Formula = C59 H54 Cl4 N2 O6 Ru2 
# Dc =      1.44 FOOO =    626.00 Mu =      7.73 M =    615.52

_chemical_formula_sum            'C59 H54 Cl4 N2 O6 Ru2'
_chemical_formula_moiety         'C59 H54 Cl4 N2 O6 Ru2'
_chemical_compound_source        ?
_chemical_formula_weight         1231.04


_cell_measurement_reflns_used    198
_cell_measurement_theta_min      15
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.130
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.210

_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             626
_exptl_absorpt_coefficient_mu    0.773

# Sheldrick geometric approximatio 0.89 0.90 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            36116
_reflns_number_total             5232
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections without Friedels Law is 8103 
# Number of reflections with Friedels Law is 5232 
# Theoretical number of reflections is about 5454 


_diffrn_reflns_theta_min         1.848
_diffrn_reflns_theta_max         25.811
_diffrn_measured_fraction_theta_max 0.959

_diffrn_reflns_theta_full        25.036
_diffrn_measured_fraction_theta_full 0.963


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -12
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              14

_oxford_diffrn_Wilson_B_factor   3.00
_oxford_diffrn_Wilson_scale      99.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.32
_refine_diff_density_max         1.64


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     0
_refine_ls_number_parameters     343
_oxford_refine_ls_R_factor_ref   0.0537
_refine_ls_wR_factor_ref         0.1469
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0005385
_refine_ls_shift/su_mean         0.0000178


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5213
_refine_ls_R_factor_all          0.0882
_refine_ls_wR_factor_all         0.1646

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3500
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_gt          0.1469

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept pure Unit Weights for F-squared refinements 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.56676(8) 0.68416(7) 0.73936(8) 0.0476 1.0000 Uani . . . . . .
O1 O 0.4923(5) 0.7800(6) 0.8536(5) 0.0530 1.0000 Uani . . . . . .
O2 O 0.6481(6) 0.8485(6) 0.6196(5) 0.0520 1.0000 Uani . . . . . .
O3 O 0.5879(6) 1.2045(6) 0.6722(6) 0.0571 1.0000 Uani . . . . . .
Cl1 Cl 0.7425(3) 0.6432(3) 0.8332(3) 0.0765 1.0000 Uani . . . . . .
Cl2 Cl 0.9548(5) 0.2631(5) 0.8324(5) 0.0721 0.5000 Uani . . . . . .
Cl3 Cl 1.0804(6) 0.4177(6) 0.8772(7) 0.0880 0.5000 Uani . . . . . .
C1 C 0.4989(8) 0.8957(8) 0.8259(8) 0.0497 1.0000 Uani . . . . . .
C2 C 0.5739(8) 0.9810(8) 0.7280(8) 0.0501 1.0000 Uani . . . . . .
C3 C 0.6534(8) 0.9512(9) 0.6324(8) 0.0487 1.0000 Uani . . . . . .
C4 C 0.5443(8) 1.1044(8) 0.7375(8) 0.0522 1.0000 Uani . . . . . .
C5 C 0.4438(8) 1.0867(8) 0.8447(8) 0.0503 1.0000 Uani . . . . . .
C6 C 0.3846(8) 1.1710(9) 0.8932(9) 0.0536 1.0000 Uani . . . . . .
C7 C 0.2950(9) 1.1261(9) 0.9981(9) 0.0553 1.0000 Uani . . . . . .
C8 C 0.2682(8) 1.0029(9) 1.0502(9) 0.0544 1.0000 Uani . . . . . .
C9 C 0.3306(8) 0.9180(9) 1.0004(8) 0.0542 1.0000 Uani . . . . . .
C10 C 0.4175(8) 0.9630(8) 0.8981(8) 0.0496 1.0000 Uani . . . . . .
C11 C 0.8122(8) 1.1093(8) 0.5605(9) 0.0506 1.0000 Uani . . . . . .
C12 C 0.7463(8) 1.0309(8) 0.5431(8) 0.0514 1.0000 Uani . . . . . .
C13 C 0.8022(8) 1.0257(8) 0.4251(9) 0.0514 1.0000 Uani . . . . . .
C14 C 0.7757(9) 0.9677(9) 0.3534(8) 0.0540 1.0000 Uani . . . . . .
C15 C 0.8527(9) 0.9902(9) 0.2387(8) 0.0559 1.0000 Uani . . . . . .
C16 C 0.9474(9) 1.0669(9) 0.1995(9) 0.0598 1.0000 Uani . . . . . .
C17 C 0.9752(9) 1.1248(9) 0.2644(9) 0.0577 1.0000 Uani . . . . . .
C18 C 0.8983(8) 1.1048(9) 0.3781(9) 0.0546 1.0000 Uani . . . . . .
C19 C 0.9916(8) 1.2376(9) 0.4516(9) 0.0589 1.0000 Uani . . . . . .
C20 C 0.6041(8) 0.5724(9) 0.6285(9) 0.0526 1.0000 Uani . . . . . .
C21 C 0.5167(8) 0.6710(9) 0.5868(9) 0.0551 1.0000 Uani . . . . . .
C22 C 0.4106(8) 0.6869(9) 0.6626(9) 0.0527 1.0000 Uani . . . . . .
C23 C 0.3907(8) 0.6094(8) 0.7870(9) 0.0538 1.0000 Uani . . . . . .
C24 C 0.4757(8) 0.5098(8) 0.8302(9) 0.0518 1.0000 Uani . . . . . .
C25 C 0.5819(9) 0.4928(8) 0.7517(9) 0.0552 1.0000 Uani . . . . . .
C26 C 0.7135(9) 0.5712(10) 0.5297(9) 0.0632 1.0000 Uani . . . . . .
C27 C 0.8270(9) 0.5123(10) 0.5757(10) 0.0696 1.0000 Uani . . . . . .
C28 C 0.6851(9) 0.5050(10) 0.4525(9) 0.0651 1.0000 Uani . . . . . .
C29 C 0.2824(8) 0.6347(9) 0.8729(9) 0.0593 1.0000 Uani . . . . . .
C30 C 0.9590(17) 0.3612(18) 0.8848(18) 0.0567 0.5000 Uani . . . . . .
N1 N 0.9017(7) 1.1541(7) 0.4648(7) 0.0538 1.0000 Uani . . . . . .
H61 H 0.4029 1.2553 0.8579 0.0640 1.0000 Uiso R . . . . .
H71 H 0.2531 1.1820 1.0331 0.0661 1.0000 Uiso R . . . . .
H81 H 0.2077 0.9756 1.1195 0.0650 1.0000 Uiso R . . . . .
H91 H 0.3137 0.8335 1.0353 0.0650 1.0000 Uiso R . . . . .
H111 H 0.7966 1.1291 0.6300 0.0610 1.0000 Uiso R . . . . .
H141 H 0.7106 0.9172 0.3801 0.0650 1.0000 Uiso R . . . . .
H151 H 0.8389 0.9530 0.1885 0.0669 1.0000 Uiso R . . . . .
H161 H 0.9955 1.0789 0.1232 0.0720 1.0000 Uiso R . . . . .
H171 H 1.0409 1.1749 0.2362 0.0690 1.0000 Uiso R . . . . .
H191 H 0.9779 1.2571 0.5231 0.0880 1.0000 Uiso R . . . . .
H192 H 1.0716 1.1974 0.4414 0.0879 1.0000 Uiso R . . . . .
H193 H 0.9849 1.3144 0.3809 0.0879 1.0000 Uiso R . . . . .
H211 H 0.5373 0.7383 0.5055 0.0661 1.0000 Uiso R . . . . .
H221 H 0.3581 0.7641 0.6335 0.0629 1.0000 Uiso R . . . . .
H241 H 0.4704 0.4639 0.9192 0.0620 1.0000 Uiso R . . . . .
H251 H 0.6480 0.4347 0.7878 0.0660 1.0000 Uiso R . . . . .
H261 H 0.7281 0.6593 0.4743 0.0760 1.0000 Uiso R . . . . .
H271 H 0.8459 0.5554 0.6217 0.1040 1.0000 Uiso R . . . . .
H272 H 0.8168 0.4245 0.6279 0.1039 1.0000 Uiso R . . . . .
H273 H 0.8918 0.5191 0.5070 0.1040 1.0000 Uiso R . . . . .
H281 H 0.6109 0.5434 0.4226 0.0979 1.0000 Uiso R . . . . .
H282 H 0.6769 0.4167 0.5032 0.0980 1.0000 Uiso R . . . . .
H283 H 0.7504 0.5141 0.3843 0.0980 1.0000 Uiso R . . . . .
H291 H 0.2337 0.7063 0.8273 0.0889 1.0000 Uiso R . . . . .
H292 H 0.2357 0.5620 0.9118 0.0890 1.0000 Uiso R . . . . .
H293 H 0.3086 0.6516 0.9342 0.0890 1.0000 Uiso R . . . . .
H301 H 0.9060 0.4328 0.8446 0.0680 0.5000 Uiso R . . . . .
H302 H 0.9253 0.3230 0.9714 0.0680 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15762(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . O1 . 2.078(7) yes
Ru1 . O2 . 2.069(6) yes
Ru1 . Cl1 . 2.402(3) yes
Ru1 . C20 . 2.163(11) yes
Ru1 . C21 . 2.121(10) yes
Ru1 . C22 . 2.169(9) yes
Ru1 . C23 . 2.166(9) yes
Ru1 . C24 . 2.169(9) yes
Ru1 . C25 . 2.149(9) yes
O1 . C1 . 1.256(10) yes
O2 . C3 . 1.278(11) yes
O3 . C4 . 1.214(10) yes
Cl2 . C30 . 1.53(2) yes
Cl3 . C30 . 1.58(2) yes
C1 . C2 . 1.400(12) yes
C1 . C10 . 1.483(13) yes
C2 . C3 . 1.427(13) yes
C2 . C4 . 1.466(13) yes
C3 . C12 . 1.452(12) yes
C4 . C5 . 1.488(12) yes
C5 . C6 . 1.358(13) yes
C5 . C10 . 1.364(12) yes
C6 . C7 . 1.400(12) yes
C6 . H61 . 0.931 no
C7 . C8 . 1.361(13) yes
C7 . H71 . 0.931 no
C8 . C9 . 1.384(13) yes
C8 . H81 . 0.931 no
C9 . C10 . 1.364(12) yes
C9 . H91 . 0.928 no
C11 . C12 . 1.371(13) yes
C11 . N1 . 1.337(11) yes
C11 . H111 . 0.933 no
C12 . C13 . 1.450(13) yes
C13 . C14 . 1.401(14) yes
C13 . C18 . 1.402(13) yes
C14 . C15 . 1.410(12) yes
C14 . H141 . 0.931 no
C15 . C16 . 1.379(13) yes
C15 . H151 . 0.928 no
C16 . C17 . 1.336(14) yes
C16 . H161 . 0.929 no
C17 . C18 . 1.404(13) yes
C17 . H171 . 0.932 no
C18 . N1 . 1.398(13) yes
C19 . N1 . 1.456(12) yes
C19 . H191 . 0.957 no
C19 . H192 . 0.959 no
C19 . H193 . 0.958 no
C20 . C21 . 1.394(12) yes
C20 . C25 . 1.385(12) yes
C20 . C26 . 1.520(13) yes
C21 . C22 . 1.377(13) yes
C21 . H211 . 0.979 no
C22 . C23 . 1.390(12) yes
C22 . H221 . 0.976 no
C23 . C24 . 1.386(12) yes
C23 . C29 . 1.496(13) yes
C24 . C25 . 1.399(13) yes
C24 . H241 . 0.980 no
C25 . H251 . 0.977 no
C26 . C27 . 1.473(13) yes
C26 . C28 . 1.542(14) yes
C26 . H261 . 0.983 no
C27 . H271 . 0.962 no
C27 . H272 . 0.964 no
C27 . H273 . 0.963 no
C28 . H281 . 0.962 no
C28 . H282 . 0.962 no
C28 . H283 . 0.959 no
C29 . H291 . 0.958 no
C29 . H292 . 0.958 no
C29 . H293 . 0.958 no
C30 . H301 . 0.966 no
C30 . H302 . 0.966 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ru1 . O2 . 86.9(2) yes
O1 . Ru1 . Cl1 . 85.05(19) yes
O2 . Ru1 . Cl1 . 83.40(19) yes
O1 . Ru1 . C20 . 167.4(3) yes
O2 . Ru1 . C20 . 101.6(3) yes
Cl1 . Ru1 . C20 . 105.0(3) yes
O1 . Ru1 . C21 . 134.5(3) yes
O2 . Ru1 . C21 . 88.5(3) yes
Cl1 . Ru1 . C21 . 139.2(3) yes
C20 . Ru1 . C21 . 38.0(3) yes
O1 . Ru1 . C22 . 101.0(3) yes
O2 . Ru1 . C22 . 104.4(3) yes
Cl1 . Ru1 . C22 . 170.3(3) yes
C20 . Ru1 . C22 . 68.1(4) yes
C21 . Ru1 . C22 . 37.4(3) yes
O1 . Ru1 . C23 . 85.9(3) yes
O2 . Ru1 . C23 . 137.9(3) yes
Cl1 . Ru1 . C23 . 137.0(3) yes
C20 . Ru1 . C23 . 81.5(4) yes
C21 . Ru1 . C23 . 68.2(4) yes
O1 . Ru1 . C24 . 102.2(3) yes
O2 . Ru1 . C24 . 168.1(3) yes
Cl1 . Ru1 . C24 . 104.8(3) yes
C20 . Ru1 . C24 . 68.2(4) yes
C21 . Ru1 . C24 . 79.6(4) yes
O1 . Ru1 . C25 . 136.9(3) yes
O2 . Ru1 . C25 . 135.3(3) yes
Cl1 . Ru1 . C25 . 91.1(3) yes
C20 . Ru1 . C25 . 37.5(3) yes
C21 . Ru1 . C25 . 67.4(4) yes
C22 . Ru1 . C23 . 37.4(3) yes
C22 . Ru1 . C24 . 66.6(3) yes
C23 . Ru1 . C24 . 37.3(3) yes
C22 . Ru1 . C25 . 79.3(4) yes
C23 . Ru1 . C25 . 68.2(4) yes
C24 . Ru1 . C25 . 37.8(3) yes
Ru1 . O1 . C1 . 125.2(6) yes
Ru1 . O2 . C3 . 130.8(6) yes
O1 . C1 . C2 . 129.3(9) yes
O1 . C1 . C10 . 121.1(8) yes
C2 . C1 . C10 . 109.6(8) yes
C1 . C2 . C3 . 124.3(9) yes
C1 . C2 . C4 . 107.0(8) yes
C3 . C2 . C4 . 128.4(8) yes
C2 . C3 . O2 . 121.3(8) yes
C2 . C3 . C12 . 124.5(9) yes
O2 . C3 . C12 . 114.2(8) yes
C2 . C4 . O3 . 129.2(9) yes
C2 . C4 . C5 . 106.5(8) yes
O3 . C4 . C5 . 124.4(9) yes
C4 . C5 . C6 . 130.0(9) yes
C4 . C5 . C10 . 109.3(8) yes
C6 . C5 . C10 . 120.7(9) yes
C5 . C6 . C7 . 117.4(9) yes
C5 . C6 . H61 . 121.2 no
C7 . C6 . H61 . 121.4 no
C6 . C7 . C8 . 121.7(9) yes
C6 . C7 . H71 . 119.1 no
C8 . C7 . H71 . 119.3 no
C7 . C8 . C9 . 120.1(9) yes
C7 . C8 . H81 . 120.0 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 117.6(9) yes
C8 . C9 . H91 . 121.1 no
C10 . C9 . H91 . 121.3 no
C1 . C10 . C5 . 107.6(8) yes
C1 . C10 . C9 . 129.9(9) yes
C5 . C10 . C9 . 122.5(9) yes
C12 . C11 . N1 . 111.1(9) yes
C12 . C11 . H111 . 124.6 no
N1 . C11 . H111 . 124.3 no
C3 . C12 . C11 . 127.3(9) yes
C3 . C12 . C13 . 125.8(9) yes
C11 . C12 . C13 . 106.1(8) yes
C12 . C13 . C14 . 134.3(9) yes
C12 . C13 . C18 . 106.4(9) yes
C14 . C13 . C18 . 119.2(9) yes
C13 . C14 . C15 . 116.4(9) yes
C13 . C14 . H141 . 121.7 no
C15 . C14 . H141 . 121.9 no
C14 . C15 . C16 . 121.2(11) yes
C14 . C15 . H151 . 119.3 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 124.3(10) yes
C15 . C16 . H161 . 118.0 no
C17 . C16 . H161 . 117.7 no
C16 . C17 . C18 . 115.1(10) yes
C16 . C17 . H171 . 122.4 no
C18 . C17 . H171 . 122.5 no
C17 . C18 . C13 . 123.6(11) yes
C17 . C18 . N1 . 128.8(9) yes
C13 . C18 . N1 . 107.6(8) yes
N1 . C19 . H191 . 109.8 no
N1 . C19 . H192 . 109.9 no
H191 . C19 . H192 . 109.4 no
N1 . C19 . H193 . 109.4 no
H191 . C19 . H193 . 109.1 no
H192 . C19 . H193 . 109.2 no
Ru1 . C20 . C21 . 69.4(6) yes
Ru1 . C20 . C25 . 70.7(6) yes
C21 . C20 . C25 . 117.0(9) yes
Ru1 . C20 . C26 . 128.6(7) yes
C21 . C20 . C26 . 113.6(8) yes
C25 . C20 . C26 . 129.4(8) yes
Ru1 . C21 . C20 . 72.7(6) yes
Ru1 . C21 . C22 . 73.2(6) yes
C20 . C21 . C22 . 122.1(9) yes
Ru1 . C21 . H211 . 118.5 no
C20 . C21 . H211 . 118.4 no
C22 . C21 . H211 . 118.7 no
Ru1 . C22 . C21 . 69.4(6) yes
Ru1 . C22 . C23 . 71.2(6) yes
C21 . C22 . C23 . 120.6(8) yes
Ru1 . C22 . H221 . 120.6 no
C21 . C22 . H221 . 119.2 no
C23 . C22 . H221 . 118.7 no
Ru1 . C23 . C22 . 71.4(5) yes
Ru1 . C23 . C24 . 71.5(5) yes
C22 . C23 . C24 . 118.2(9) yes
Ru1 . C23 . C29 . 126.8(7) yes
C22 . C23 . C29 . 121.0(8) yes
C24 . C23 . C29 . 120.8(8) yes
Ru1 . C24 . C23 . 71.2(5) yes
Ru1 . C24 . C25 . 70.3(5) yes
C23 . C24 . C25 . 120.6(9) yes
Ru1 . C24 . H241 . 119.0 no
C23 . C24 . H241 . 118.8 no
C25 . C24 . H241 . 119.0 no
Ru1 . C25 . C24 . 71.9(6) yes
Ru1 . C25 . C20 . 71.8(6) yes
C24 . C25 . C20 . 121.4(9) yes
Ru1 . C25 . H251 . 118.9 no
C24 . C25 . H251 . 118.6 no
C20 . C25 . H251 . 118.9 no
C20 . C26 . C27 . 114.9(9) yes
C20 . C26 . C28 . 109.7(9) yes
C27 . C26 . C28 . 109.5(9) yes
C20 . C26 . H261 . 108.1 no
C27 . C26 . H261 . 106.9 no
C28 . C26 . H261 . 107.4 no
C26 . C27 . H271 . 109.4 no
C26 . C27 . H272 . 109.1 no
H271 . C27 . H272 . 109.8 no
C26 . C27 . H273 . 109.2 no
H271 . C27 . H273 . 109.4 no
H272 . C27 . H273 . 109.9 no
C26 . C28 . H281 . 109.4 no
C26 . C28 . H282 . 109.0 no
H281 . C28 . H282 . 110.1 no
C26 . C28 . H283 . 109.0 no
H281 . C28 . H283 . 109.6 no
H282 . C28 . H283 . 109.7 no
C23 . C29 . H291 . 109.3 no
C23 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 109.5 no
C23 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.7 no
H292 . C29 . H293 . 109.5 no
Cl3 . C30 . Cl2 . 123.4(12) yes
Cl3 . C30 . H301 . 105.9 no
Cl2 . C30 . H301 . 105.9 no
Cl3 . C30 . H302 . 105.9 no
Cl2 . C30 . H302 . 105.7 no
H301 . C30 . H302 . 109.5 no
C19 . N1 . C18 . 124.3(8) yes
C19 . N1 . C11 . 126.8(9) yes
C18 . N1 . C11 . 108.9(8) yes


