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

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

data_staudo2_0m
_database_code_depnum_ccdc_archive 'CCDC 2043844'
loop_
_audit_author_name
_audit_author_address
'David Mayer'
;Technical University Munich
Germany
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 O10 Ru2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C38 H40 O10 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         858.84
_chemical_compound_source        'see text'

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

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   6.6721(13)
_cell_length_b                   11.701(2)
_cell_length_c                   12.113(2)
_cell_angle_alpha                96.337(8)
_cell_angle_beta                 104.603(8)
_cell_angle_gamma                103.407(8)
_cell_volume                     875.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    101
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.2968
_cell_measurement_theta_max      30.0276
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear blue'

_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.045
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    0.921
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_T_max  0.7460

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             D.Mayer
scanspeed                           20 s per frame
dx                                  34 mm
2399 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      101
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            34266
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3195
# number of observed reflections (> n sig(I))
_reflns_number_gt                2845
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0733P)²+2.1991P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3195
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.149

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.35251(5) 0.43980(3) 0.01340(3) 1.000 0.0129(1) d . . .
O1 O Uani 0.5418(5) 0.3997(3) 0.1581(3) 1.000 0.0205(9) d . . .
O2 O Uani 0.8317(5) 0.5186(3) 0.1319(3) 1.000 0.0189(9) d . . .
O3 O Uani 0.3190(5) 0.5818(3) 0.1152(3) 1.000 0.0190(9) d . . .
O4 O Uani 0.6081(5) 0.7023(3) 0.0880(3) 1.000 0.0196(9) d . . .
O5 O Uani 0.0493(6) 0.3123(3) 0.0427(3) 1.000 0.0265(11) d . . .
C1 C Uani 0.7440(7) 0.4469(4) 0.1857(4) 1.000 0.0173(12) d . . .
C2 C Uani 0.8798(7) 0.4152(4) 0.2876(4) 1.000 0.0173(12) d . . .
C3 C Uani 0.7893(8) 0.3567(4) 0.3642(4) 1.000 0.0233(14) d . . .
C4 C Uani 0.9160(9) 0.3280(4) 0.4595(4) 1.000 0.0279(16) d . . .
C5 C Uani 1.1378(8) 0.3542(4) 0.4802(4) 1.000 0.0247(14) d . . .
C6 C Uani 1.2257(8) 0.4108(4) 0.4013(4) 1.000 0.0227(12) d . . .
C7 C Uani 1.0997(7) 0.4415(4) 0.3067(4) 1.000 0.0202(12) d . . .
C8 C Uani 1.2761(9) 0.3261(5) 0.5858(4) 1.000 0.0347(17) d . . .
C9 C Uani 0.4486(7) 0.6827(4) 0.1293(3) 1.000 0.0166(12) d . . .
C10 C Uani 0.4143(7) 0.7856(4) 0.1981(4) 1.000 0.0180(12) d . . .
C11 C Uani 0.2260(8) 0.7717(4) 0.2312(4) 1.000 0.0260(14) d . . .
C12 C Uani 0.1938(9) 0.8673(5) 0.2934(4) 1.000 0.0301(17) d . . .
C13 C Uani 0.3430(9) 0.9777(5) 0.3263(4) 1.000 0.0310(17) d . . .
C14 C Uani 0.5297(9) 0.9898(4) 0.2922(5) 1.000 0.0321(16) d . . .
C15 C Uani 0.5656(8) 0.8956(4) 0.2294(4) 1.000 0.0262(16) d . . .
C16 C Uani 0.3068(11) 1.0809(5) 0.3965(5) 1.000 0.045(2) d . . .
C17 C Uani 0.1852(10) 0.1501(5) 0.0887(6) 1.000 0.0435(19) d . . .
C18 C Uani 0.0166(8) 0.2154(4) 0.0704(4) 1.000 0.0227(14) d . . .
C19 C Uani -0.1940(9) 0.1579(5) 0.0868(5) 1.000 0.0370(17) d . . .
H3 H Uiso 0.63770 0.33640 0.35060 1.000 0.0280 c RU . .
H4 H Uiso 0.85120 0.28970 0.51190 1.000 0.0330 c RU . .
H6 H Uiso 1.37680 0.42870 0.41310 1.000 0.0270 c RU . .
H7 H Uiso 1.16400 0.48090 0.25470 1.000 0.0240 c RU . .
H8A H Uiso 1.21850 0.24280 0.59200 1.000 0.0520 c RU . .
H8B H Uiso 1.27750 0.37900 0.65480 1.000 0.0520 c RU . .
H8C H Uiso 1.42300 0.33810 0.57980 1.000 0.0520 c RU . .
H11 H Uiso 0.12100 0.69670 0.21080 1.000 0.0310 c RU . .
H12 H Uiso 0.06410 0.85730 0.31470 1.000 0.0360 c RU . .
H14 H Uiso 0.63460 1.06490 0.31290 1.000 0.0380 c RU . .
H15 H Uiso 0.69450 0.90590 0.20720 1.000 0.0310 c RU . .
H16A H Uiso 0.32780 1.15050 0.35830 1.000 0.0680 c RU . .
H16B H Uiso 0.40920 1.10000 0.47410 1.000 0.0680 c RU . .
H16C H Uiso 0.15970 1.05950 0.40280 1.000 0.0680 c RU . .
H17A H Uiso 0.12850 0.07260 0.10890 1.000 0.0650 c RU . .
H17B H Uiso 0.31080 0.19700 0.15190 1.000 0.0650 c RU . .
H17C H Uiso 0.22740 0.13750 0.01740 1.000 0.0650 c RU . .
H19A H Uiso -0.29000 0.20980 0.07050 1.000 0.0560 c RU . .
H19B H Uiso -0.17310 0.14500 0.16710 1.000 0.0560 c RU . .
H19C H Uiso -0.25820 0.08110 0.03380 1.000 0.0560 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.056(4) . . yes
Ru1 O3 2.047(4) . . yes
Ru1 O5 2.350(4) . . yes
Ru1 Ru1 2.2585(7) . 2_665 yes
Ru1 O2 2.055(4) . 2_665 yes
Ru1 O4 2.063(4) . 2_665 yes
O1 C1 1.274(6) . . yes
O2 C1 1.248(6) . . yes
O3 C9 1.256(6) . . yes
O4 C9 1.271(6) . . yes
O5 C18 1.205(6) . . yes
C1 C2 1.475(7) . . no
C2 C3 1.388(7) . . no
C2 C7 1.380(7) . . no
C3 C4 1.373(7) . . no
C4 C5 1.390(8) . . no
C5 C6 1.392(7) . . no
C5 C8 1.495(7) . . no
C6 C7 1.376(7) . . no
C9 C10 1.483(6) . . no
C10 C11 1.393(7) . . no
C10 C15 1.384(7) . . no
C11 C12 1.368(7) . . no
C12 C13 1.382(8) . . no
C13 C14 1.390(9) . . no
C13 C16 1.501(8) . . no
C14 C15 1.371(7) . . no
C17 C18 1.486(9) . . no
C18 C19 1.483(8) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O3 89.50(14) . . . yes
O1 Ru1 O5 89.15(13) . . . yes
Ru1 Ru1 O1 89.98(10) 2_665 . . yes
O1 Ru1 O2 178.96(14) . . 2_665 yes
O1 Ru1 O4 89.90(14) . . 2_665 yes
O3 Ru1 O5 91.19(13) . . . yes
Ru1 Ru1 O3 89.35(10) 2_665 . . yes
O2 Ru1 O3 90.66(14) 2_665 . . yes
O3 Ru1 O4 179.02(14) . . 2_665 yes
Ru1 Ru1 O5 178.98(10) 2_665 . . yes
O2 Ru1 O5 91.87(13) 2_665 . . yes
O4 Ru1 O5 89.57(13) 2_665 . . yes
Ru1 Ru1 O2 89.00(10) 2_665 . 2_665 yes
Ru1 Ru1 O4 89.89(10) 2_665 . 2_665 yes
O2 Ru1 O4 89.93(14) 2_665 . 2_665 yes
Ru1 O1 C1 117.9(3) . . . yes
Ru1 O2 C1 119.6(3) 2_665 . . yes
Ru1 O3 C9 119.2(3) . . . yes
Ru1 O4 C9 117.5(3) 2_665 . . yes
Ru1 O5 C18 133.1(4) . . . yes
O1 C1 O2 123.6(4) . . . yes
O1 C1 C2 117.7(4) . . . yes
O2 C1 C2 118.8(4) . . . yes
C1 C2 C3 120.9(4) . . . no
C1 C2 C7 120.1(4) . . . no
C3 C2 C7 119.0(4) . . . no
C2 C3 C4 120.9(5) . . . no
C3 C4 C5 120.9(5) . . . no
C4 C5 C6 117.6(4) . . . no
C4 C5 C8 120.8(5) . . . no
C6 C5 C8 121.6(5) . . . no
C5 C6 C7 121.8(5) . . . no
C2 C7 C6 119.9(4) . . . no
O3 C9 O4 124.0(4) . . . yes
O3 C9 C10 118.3(4) . . . yes
O4 C9 C10 117.7(4) . . . yes
C9 C10 C11 119.5(4) . . . no
C9 C10 C15 121.2(4) . . . no
C11 C10 C15 119.3(4) . . . no
C10 C11 C12 119.3(5) . . . no
C11 C12 C13 122.4(6) . . . no
C12 C13 C14 117.4(5) . . . no
C12 C13 C16 121.7(6) . . . no
C14 C13 C16 120.9(5) . . . no
C13 C14 C15 121.4(5) . . . no
C10 C15 C14 120.2(5) . . . no
O5 C18 C17 121.1(5) . . . yes
O5 C18 C19 120.7(5) . . . yes
C17 C18 C19 118.2(5) . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C2 C7 H7 120.00 . . . no
C6 C7 H7 120.00 . . . no
C5 C8 H8A 109.00 . . . no
C5 C8 H8B 109.00 . . . no
C5 C8 H8C 109.00 . . . no
H8A C8 H8B 110.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C12 H12 119.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C10 C15 H15 120.00 . . . no
C14 C15 H15 120.00 . . . no
C13 C16 H16A 109.00 . . . no
C13 C16 H16B 109.00 . . . no
C13 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
C18 C17 H17A 109.00 . . . no
C18 C17 H17B 109.00 . . . no
C18 C17 H17C 110.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C18 C19 H19A 109.00 . . . no
C18 C19 H19B 109.00 . . . no
C18 C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ru1 O1 C1 -90.3(3) . . . . no
O5 Ru1 O1 C1 178.5(3) . . . . no
Ru1 Ru1 O1 C1 -0.9(3) 2_665 . . . no
O4 Ru1 O1 C1 89.0(3) 2_665 . . . no
O1 Ru1 O3 C9 92.1(3) . . . . no
O5 Ru1 O3 C9 -178.8(3) . . . . no
Ru1 Ru1 O3 C9 2.1(3) 2_665 . . . no
O2 Ru1 O3 C9 -86.9(3) 2_665 . . . no
O1 Ru1 O5 C18 -41.5(4) . . . . no
O3 Ru1 O5 C18 -131.0(4) . . . . no
O2 Ru1 O5 C18 138.3(4) 2_665 . . . no
O4 Ru1 O5 C18 48.4(4) 2_665 . . . no
O1 Ru1 Ru1 O2 -0.17(14) . . 2_665 . no
O1 Ru1 Ru1 O4 -90.11(14) . . 2_665 . no
O1 Ru1 Ru1 O1 -180.00(15) . . 2_665 2_665 no
O1 Ru1 Ru1 O3 90.50(14) . . 2_665 2_665 no
O3 Ru1 Ru1 O2 89.33(14) . . 2_665 . no
O3 Ru1 Ru1 O4 -0.61(14) . . 2_665 . no
O3 Ru1 Ru1 O1 -90.50(14) . . 2_665 2_665 no
O3 Ru1 Ru1 O3 -180.00(14) . . 2_665 2_665 no
O2 Ru1 Ru1 O2 179.97(15) 2_665 . 2_665 . no
O2 Ru1 Ru1 O4 90.06(14) 2_665 . 2_665 . no
O4 Ru1 Ru1 O2 -90.06(14) 2_665 . 2_665 . no
O4 Ru1 Ru1 O4 180.0(2) 2_665 . 2_665 . no
O3 Ru1 O2 C1 88.0(4) . . 2_665 2_665 no
O5 Ru1 O2 C1 179.2(4) . . 2_665 2_665 no
O1 Ru1 O4 C9 -89.4(3) . . 2_665 2_665 no
O5 Ru1 O4 C9 -178.5(3) . . 2_665 2_665 no
Ru1 O1 C1 O2 2.3(6) . . . . no
Ru1 O1 C1 C2 -178.3(3) . . . . no
Ru1 O2 C1 O1 -2.5(6) 2_665 . . . no
Ru1 O2 C1 C2 178.1(3) 2_665 . . . no
Ru1 O3 C9 C10 176.7(3) . . . . no
Ru1 O3 C9 O4 -3.2(6) . . . . no
Ru1 O4 C9 C10 -177.5(3) 2_665 . . . no
Ru1 O4 C9 O3 2.5(6) 2_665 . . . no
Ru1 O5 C18 C19 177.5(3) . . . . no
Ru1 O5 C18 C17 -2.7(7) . . . . no
O1 C1 C2 C3 -13.0(7) . . . . no
O2 C1 C2 C3 166.4(4) . . . . no
O1 C1 C2 C7 165.7(4) . . . . no
O2 C1 C2 C7 -14.9(7) . . . . no
C1 C2 C7 C6 -179.4(4) . . . . no
C7 C2 C3 C4 1.8(7) . . . . no
C1 C2 C3 C4 -179.5(4) . . . . no
C3 C2 C7 C6 -0.7(7) . . . . no
C2 C3 C4 C5 -1.6(7) . . . . no
C3 C4 C5 C6 0.3(7) . . . . no
C3 C4 C5 C8 178.2(5) . . . . no
C4 C5 C6 C7 0.8(7) . . . . no
C8 C5 C6 C7 -177.1(5) . . . . no
C5 C6 C7 C2 -0.6(7) . . . . no
O4 C9 C10 C11 171.1(4) . . . . no
O4 C9 C10 C15 -8.4(6) . . . . no
O3 C9 C10 C15 171.6(4) . . . . no
O3 C9 C10 C11 -8.8(6) . . . . no
C9 C10 C15 C14 179.4(4) . . . . no
C9 C10 C11 C12 -179.2(4) . . . . no
C15 C10 C11 C12 0.4(7) . . . . no
C11 C10 C15 C14 -0.1(7) . . . . no
C10 C11 C12 C13 -0.9(8) . . . . no
C11 C12 C13 C16 -178.8(5) . . . . no
C11 C12 C13 C14 1.0(8) . . . . no
C12 C13 C14 C15 -0.7(8) . . . . no
C16 C13 C14 C15 179.1(5) . . . . no
C13 C14 C15 C10 0.3(8) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C7 H7 O3 0.9500 2.4600 3.414(6) 178.00 1_655 yes
C11 H11 O2 0.9500 2.4000 3.338(6) 171.00 1_455 yes
C17 H17B O1 0.9800 2.4900 3.182(7) 127.00 . yes
C17 H17C O4 0.9800 2.5700 3.266(7) 128.00 2_665 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mo_staudo1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2043845'
loop_
_audit_author_name
_audit_author_address
'David Mayer'
;Technical University Munich
Germany
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 O14 Ru2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C12.67 H13.33 O4.67 Ru0.67'
_chemical_formula_iupac          ?
_chemical_formula_weight         308.048
_chemical_compound_source        'see text'

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

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   24.3485(18)
_cell_length_b                   9.9212(7)
_cell_length_c                   23.6907(17)
_cell_angle_alpha                90
_cell_angle_beta                 117.401(2)
_cell_angle_gamma                90
_cell_volume                     5080.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.6230
_cell_measurement_theta_max      24.6236
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear red'

_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.049
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.403
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    0.216
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             D. Mayer
scanspeed                           10 s per frame
dx                                  50 mm
3171 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16


# number of measured reflections (redundant set)
_diffrn_reflns_number            101927
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4634
# number of observed reflections (> n sig(I))
_reflns_number_gt                4065
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'



#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+71.3381P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4634
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.366
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.109

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.23809(2) 0.35674(4) 0.50764(2) 1.000 0.0242(1) d . . .
O1 O Uani 0.26293(17) 0.3100(3) 0.60091(17) 1.000 0.0244(11) d . . .
O2 O Uani 0.28719(17) 0.0989(3) 0.58624(17) 1.000 0.0253(11) d . . .
O3 O Uani 0.3453(2) 0.0920(4) 0.87701(19) 1.000 0.0372(14) d . . .
O4 O Uani 0.32749(16) 0.4132(3) 0.53396(18) 1.000 0.0255(11) d . . .
O5 O Uani 0.35124(16) 0.2026(3) 0.51857(17) 1.000 0.0250(11) d . . .
O6 O Uani 0.6108(2) 0.4782(4) 0.6034(2) 1.000 0.0509(16) d . . .
O7 O Uani 0.21153(15) 0.5779(3) 0.51972(16) 1.000 0.0219(10) d . . .
C1 C Uani 0.2820(3) 0.1922(5) 0.6208(3) 1.000 0.0262(17) d . . .
C2 C Uani 0.2998(2) 0.1623(5) 0.6882(2) 1.000 0.0259(17) d . . .
C3 C Uani 0.3175(3) 0.0331(6) 0.7131(3) 1.000 0.0313(17) d . . .
C4 C Uani 0.3328(3) 0.0053(6) 0.7759(3) 1.000 0.0348(19) d . . .
C5 C Uani 0.3311(3) 0.1074(6) 0.8148(3) 1.000 0.0317(17) d . . .
C6 C Uani 0.3128(3) 0.2364(6) 0.7903(3) 1.000 0.0338(19) d . . .
C7 C Uani 0.2968(3) 0.2635(6) 0.7277(3) 1.000 0.0311(19) d . . .
C8 C Uani 0.3671(3) -0.0374(6) 0.9056(3) 1.000 0.043(2) d . . .
C9 C Uani 0.3653(3) 0.3255(5) 0.5343(2) 1.000 0.0267(17) d . . .
C10 C Uani 0.4303(3) 0.3680(6) 0.5532(3) 1.000 0.0303(17) d . . .
C11 C Uani 0.4726(3) 0.2790(6) 0.5495(3) 1.000 0.0363(19) d . . .
C12 C Uani 0.5324(3) 0.3184(6) 0.5665(3) 1.000 0.0435(19) d . . .
C13 C Uani 0.5513(3) 0.4493(6) 0.5880(3) 1.000 0.0367(19) d . . .
C14 C Uani 0.5096(3) 0.5368(6) 0.5926(3) 1.000 0.0402(19) d . . .
C15 C Uani 0.4503(3) 0.4980(6) 0.5755(3) 1.000 0.0360(19) d . . .
C16 C Uani 0.6319(3) 0.6110(7) 0.6237(5) 1.000 0.066(3) d . . .
C17 C Uani 0.2889(3) 0.6398(7) 0.6222(3) 1.000 0.047(2) d . . .
C18 C Uani 0.2329(3) 0.6651(5) 0.5603(3) 1.000 0.0329(19) d . . .
C19 C Uani 0.2037(4) 0.8012(6) 0.5493(3) 1.000 0.049(3) d . . .
H3 H Uiso 0.31900 -0.03700 0.68650 1.000 0.0380 c RU . .
H4 H Uiso 0.34440 -0.08340 0.79210 1.000 0.0410 c RU . .
H6 H Uiso 0.31130 0.30630 0.81700 1.000 0.0400 c RU . .
H7 H Uiso 0.28370 0.35150 0.71120 1.000 0.0380 c RU . .
H8A H Uiso 0.33420 -0.10440 0.88500 1.000 0.0640 c RU . .
H8B H Uiso 0.37860 -0.03280 0.95100 1.000 0.0640 c RU . .
H8C H Uiso 0.40320 -0.06330 0.90020 1.000 0.0640 c RU . .
H11 H Uiso 0.46000 0.18960 0.53490 1.000 0.0430 c RU . .
H12 H Uiso 0.56070 0.25630 0.56370 1.000 0.0520 c RU . .
H14 H Uiso 0.52240 0.62570 0.60800 1.000 0.0480 c RU . .
H15 H Uiso 0.42230 0.56030 0.57870 1.000 0.0430 c RU . .
H16A H Uiso 0.67440 0.62050 0.63010 1.000 0.0990 c RU . .
H16B H Uiso 0.63070 0.62910 0.66390 1.000 0.0990 c RU . .
H16C H Uiso 0.60510 0.67530 0.59140 1.000 0.0990 c RU . .
H17A H Uiso 0.29990 0.54410 0.62540 1.000 0.0710 c RU . .
H17B H Uiso 0.28000 0.66430 0.65720 1.000 0.0710 c RU . .
H17C H Uiso 0.32340 0.69430 0.62450 1.000 0.0710 c RU . .
H19A H Uiso 0.23520 0.87050 0.55780 1.000 0.0740 c RU . .
H19B H Uiso 0.18520 0.81420 0.57800 1.000 0.0740 c RU . .
H19C H Uiso 0.17150 0.80830 0.50510 1.000 0.0740 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.058(4) . . yes
Ru1 O4 2.047(4) . . yes
Ru1 O7 2.342(3) . . yes
Ru1 Ru1 2.2686(6) . 7_556 yes
Ru1 O2 2.064(4) . 7_556 yes
Ru1 O5 2.054(4) . 7_556 yes
O1 C1 1.266(6) . . yes
O2 C1 1.280(7) . . yes
O3 C5 1.359(8) . . yes
O3 C8 1.435(7) . . yes
O4 C9 1.264(8) . . yes
O5 C9 1.275(6) . . yes
O6 C13 1.352(9) . . yes
O6 C16 1.416(8) . . yes
O7 C18 1.218(7) . . yes
C1 C2 1.479(8) . . no
C2 C3 1.394(8) . . no
C2 C7 1.397(8) . . no
C3 C4 1.385(9) . . no
C4 C5 1.383(9) . . no
C5 C6 1.391(9) . . no
C6 C7 1.375(9) . . no
C9 C10 1.494(11) . . no
C10 C11 1.390(10) . . no
C10 C15 1.394(9) . . no
C11 C12 1.377(11) . . no
C12 C13 1.394(9) . . no
C13 C14 1.378(10) . . no
C14 C15 1.363(11) . . no
C17 C18 1.494(9) . . no
C18 C19 1.492(9) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O4 89.35(16) . . . yes
O1 Ru1 O7 92.36(12) . . . yes
Ru1 Ru1 O1 89.46(9) 7_556 . . yes
O1 Ru1 O2 179.27(12) . . 7_556 yes
O1 Ru1 O5 90.41(16) . . 7_556 yes
O4 Ru1 O7 91.21(13) . . . yes
Ru1 Ru1 O4 89.43(9) 7_556 . . yes
O2 Ru1 O4 91.02(16) 7_556 . . yes
O4 Ru1 O5 179.22(13) . . 7_556 yes
Ru1 Ru1 O7 178.08(9) 7_556 . . yes
O2 Ru1 O7 88.27(12) 7_556 . . yes
O5 Ru1 O7 89.54(13) 7_556 . . yes
Ru1 Ru1 O2 89.91(9) 7_556 . 7_556 yes
Ru1 Ru1 O5 89.83(9) 7_556 . 7_556 yes
O2 Ru1 O5 89.21(16) 7_556 . 7_556 yes
Ru1 O1 C1 119.0(4) . . . yes
Ru1 O2 C1 117.8(3) 7_556 . . yes
C5 O3 C8 117.8(5) . . . yes
Ru1 O4 C9 118.9(3) . . . yes
Ru1 O5 C9 117.8(4) 7_556 . . yes
C13 O6 C16 117.7(6) . . . yes
Ru1 O7 C18 136.1(4) . . . yes
O1 C1 O2 123.8(5) . . . yes
O1 C1 C2 117.5(5) . . . yes
O2 C1 C2 118.6(5) . . . yes
C1 C2 C3 121.4(5) . . . no
C1 C2 C7 120.0(5) . . . no
C3 C2 C7 118.6(5) . . . no
C2 C3 C4 121.0(6) . . . no
C3 C4 C5 119.6(6) . . . no
O3 C5 C4 124.7(5) . . . yes
O3 C5 C6 115.4(5) . . . yes
C4 C5 C6 119.9(6) . . . no
C5 C6 C7 120.5(6) . . . no
C2 C7 C6 120.4(5) . . . no
O4 C9 O5 124.0(6) . . . yes
O4 C9 C10 118.4(5) . . . yes
O5 C9 C10 117.6(6) . . . yes
C9 C10 C11 121.0(5) . . . no
C9 C10 C15 120.8(6) . . . no
C11 C10 C15 118.2(7) . . . no
C10 C11 C12 121.1(6) . . . no
C11 C12 C13 119.9(7) . . . no
O6 C13 C12 115.4(6) . . . yes
O6 C13 C14 125.6(6) . . . yes
C12 C13 C14 119.0(7) . . . no
C13 C14 C15 121.1(6) . . . no
C10 C15 C14 120.8(7) . . . no
O7 C18 C17 121.4(5) . . . yes
O7 C18 C19 120.6(6) . . . yes
C17 C18 C19 118.0(5) . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C2 C7 H7 120.00 . . . no
C6 C7 H7 120.00 . . . no
O3 C8 H8A 109.00 . . . no
O3 C8 H8B 109.00 . . . no
O3 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 110.00 . . . no
H8B C8 H8C 110.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C10 C15 H15 120.00 . . . no
C14 C15 H15 120.00 . . . no
O6 C16 H16A 110.00 . . . no
O6 C16 H16B 109.00 . . . no
O6 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 110.00 . . . no
H16B C16 H16C 109.00 . . . no
C18 C17 H17A 109.00 . . . no
C18 C17 H17B 109.00 . . . no
C18 C17 H17C 110.00 . . . no
H17A C17 H17B 110.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 110.00 . . . no
C18 C19 H19A 110.00 . . . no
C18 C19 H19B 109.00 . . . no
C18 C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 110.00 . . . no
H19B C19 H19C 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ru1 O1 C1 -89.2(5) . . . . no
O7 Ru1 O1 C1 179.6(5) . . . . no
Ru1 Ru1 O1 C1 0.2(5) 7_556 . . . no
O5 Ru1 O1 C1 90.0(5) 7_556 . . . no
O1 Ru1 O4 C9 89.4(4) . . . . no
O7 Ru1 O4 C9 -178.3(4) . . . . no
Ru1 Ru1 O4 C9 -0.1(3) 7_556 . . . no
O2 Ru1 O4 C9 -90.0(4) 7_556 . . . no
O1 Ru1 O7 C18 40.8(6) . . . . no
O4 Ru1 O7 C18 -48.7(6) . . . . no
O2 Ru1 O7 C18 -139.6(6) 7_556 . . . no
O5 Ru1 O7 C18 131.1(6) 7_556 . . . no
O1 Ru1 Ru1 O2 -0.39(17) . . 7_556 . no
O1 Ru1 Ru1 O5 -89.59(16) . . 7_556 . no
O1 Ru1 Ru1 O1 -179.97(16) . . 7_556 7_556 no
O1 Ru1 Ru1 O4 90.64(16) . . 7_556 7_556 no
O4 Ru1 Ru1 O2 88.98(16) . . 7_556 . no
O4 Ru1 Ru1 O5 -0.23(15) . . 7_556 . no
O4 Ru1 Ru1 O1 -90.64(16) . . 7_556 7_556 no
O4 Ru1 Ru1 O4 -180.00(15) . . 7_556 7_556 no
O2 Ru1 Ru1 O2 180.00(17) 7_556 . 7_556 . no
O2 Ru1 Ru1 O5 90.79(16) 7_556 . 7_556 . no
O5 Ru1 Ru1 O2 -90.79(16) 7_556 . 7_556 . no
O5 Ru1 Ru1 O5 180.00(14) 7_556 . 7_556 . no
O4 Ru1 O2 C1 88.7(5) . . 7_556 7_556 no
O7 Ru1 O2 C1 179.9(5) . . 7_556 7_556 no
O1 Ru1 O5 C9 -90.1(3) . . 7_556 7_556 no
O7 Ru1 O5 C9 177.5(3) . . 7_556 7_556 no
Ru1 O1 C1 O2 0.3(10) . . . . no
Ru1 O1 C1 C2 179.7(4) . . . . no
Ru1 O2 C1 O1 -0.8(9) 7_556 . . . no
Ru1 O2 C1 C2 179.9(4) 7_556 . . . no
C8 O3 C5 C4 3.8(11) . . . . no
C8 O3 C5 C6 -177.3(6) . . . . no
Ru1 O4 C9 O5 0.7(6) . . . . no
Ru1 O4 C9 C10 179.6(4) . . . . no
Ru1 O5 C9 O4 -0.9(6) 7_556 . . . no
Ru1 O5 C9 C10 -179.9(4) 7_556 . . . no
C16 O6 C13 C12 178.1(6) . . . . no
C16 O6 C13 C14 -2.6(10) . . . . no
Ru1 O7 C18 C19 176.8(5) . . . . no
Ru1 O7 C18 C17 -3.0(11) . . . . no
O2 C1 C2 C3 -4.8(10) . . . . no
O1 C1 C2 C7 -1.7(10) . . . . no
O1 C1 C2 C3 175.8(6) . . . . no
O2 C1 C2 C7 177.7(6) . . . . no
C3 C2 C7 C6 1.9(10) . . . . no
C1 C2 C7 C6 179.5(7) . . . . no
C1 C2 C3 C4 -178.6(7) . . . . no
C7 C2 C3 C4 -1.0(10) . . . . no
C2 C3 C4 C5 -0.6(12) . . . . no
C3 C4 C5 O3 -179.8(7) . . . . no
C3 C4 C5 C6 1.4(12) . . . . no
O3 C5 C6 C7 -179.4(7) . . . . no
C4 C5 C6 C7 -0.5(12) . . . . no
C5 C6 C7 C2 -1.2(12) . . . . no
O4 C9 C10 C11 -174.7(5) . . . . no
O5 C9 C10 C15 -175.2(5) . . . . no
O4 C9 C10 C15 5.8(8) . . . . no
O5 C9 C10 C11 4.3(8) . . . . no
C9 C10 C11 C12 179.6(6) . . . . no
C9 C10 C15 C14 -179.8(6) . . . . no
C11 C10 C15 C14 0.6(10) . . . . no
C15 C10 C11 C12 -0.9(10) . . . . no
C10 C11 C12 C13 0.2(10) . . . . no
C11 C12 C13 O6 -179.9(6) . . . . no
C11 C12 C13 C14 0.8(9) . . . . no
O6 C13 C14 C15 179.7(6) . . . . no
C12 C13 C14 C15 -1.1(10) . . . . no
C13 C14 C15 C10 0.4(10) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C17 H17A O1 0.9800 2.4600 3.327(8) 147.00 . yes
C19 H19A O2 0.9800 2.5300 3.462(8) 159.00 1_565 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_stado5_0m
_database_code_depnum_ccdc_archive 'CCDC 2043847'
loop_
_audit_author_name
_audit_author_address
'David Mayer'
;Technical University Munich
Germany
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 O18 Ru2, 2(C3 H6 O)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C48 H60 O20 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1159.10
_chemical_compound_source        'see text'

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

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   9.6301(5)
_cell_length_b                   11.2950(6)
_cell_length_c                   12.4945(6)
_cell_angle_alpha                99.576(2)
_cell_angle_beta                 107.789(2)
_cell_angle_gamma                97.983(2)
_cell_volume                     1249.72(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.2678
_cell_measurement_theta_max      30.5687
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear red'

_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.068
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    0.682
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_T_max  0.7461

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             D.Mayer
scanspeed                           10 s per frame
dx                                  34 mm
2512 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            71334
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7602
# number of observed reflections (> n sig(I))
_reflns_number_gt                7096
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0306P)²+0.6089P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7602
_refine_ls_number_parameters     334
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0544
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.071

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.90484(2) 0.48636(2) 0.53528(2) 0.00892(3) Uani 1 1 d . . . . .
O1 O 0.77131(9) 0.37872(7) 0.37773(7) 0.01272(14) Uani 1 1 d . . . . .
C1 C 0.82532(12) 0.36252(9) 0.29652(9) 0.01145(18) Uani 1 1 d . . . . .
O2 O 0.95819(9) 0.40650(7) 0.30656(7) 0.01247(14) Uani 1 1 d . . . . .
C2 C 0.72224(12) 0.28801(10) 0.18246(9) 0.01241(18) Uani 1 1 d . . . . .
O3 O 0.84042(9) 0.63999(7) 0.48242(7) 0.01239(14) Uani 1 1 d . . . . .
C3 C 0.76800(13) 0.27153(11) 0.08633(10) 0.0156(2) Uani 1 1 d . . . . .
H3 H 0.867306 0.304067 0.092643 0.019 Uiso 1 1 calc R U . . .
O4 O 1.02986(9) 0.66757(7) 0.41416(7) 0.01210(14) Uani 1 1 d . . . . .
C4 C 0.66486(13) 0.20627(11) -0.01924(10) 0.0164(2) Uani 1 1 d . . . . .
O5 O 0.70701(10) 0.44648(8) 0.60382(8) 0.01787(16) Uani 1 1 d . . . . .
C5 C 0.51960(13) 0.15451(11) -0.02985(10) 0.0160(2) Uani 1 1 d . . . . .
H5 H 0.450655 0.109881 -0.102306 0.019 Uiso 1 1 calc R U . . .
O6 O 0.34152(10) 0.11993(9) 0.07033(8) 0.02188(18) Uani 1 1 d . . . . .
C6 C 0.47804(12) 0.16986(11) 0.06850(10) 0.0152(2) Uani 1 1 d . . . . .
O7 O 0.71677(10) 0.19531(10) -0.10993(8) 0.0245(2) Uani 1 1 d . . . . .
C7 C 0.57771(12) 0.23768(10) 0.17363(9) 0.01434(19) Uani 1 1 d . . . . .
H7 H 0.547376 0.249777 0.239530 0.017 Uiso 1 1 calc R U . . .
O8 O 0.63406(10) 1.01418(8) 0.46326(8) 0.01654(16) Uani 1 1 d . . . . .
C8 C 0.22884(14) 0.06236(13) -0.03760(11) 0.0227(2) Uani 1 1 d . . . . .
H8A H 0.136187 0.032264 -0.024623 0.034 Uiso 1 1 calc R U . . .
H8AB H 0.260874 -0.006587 -0.075615 0.034 Uiso 1 1 calc R U . . .
H8AC H 0.212082 0.121860 -0.086669 0.034 Uiso 1 1 calc R U . . .
O9 O 0.99381(9) 1.06502(8) 0.27618(7) 0.01640(16) Uani 1 1 d . . . . .
C9 C 0.61248(15) 0.13695(14) -0.22115(11) 0.0270(3) Uani 1 1 d . . . . .
H9A H 0.527154 0.177557 -0.237349 0.040 Uiso 1 1 calc R U . . .
H9AB H 0.578275 0.050513 -0.223066 0.040 Uiso 1 1 calc R U . . .
H9AC H 0.660324 0.142674 -0.279492 0.040 Uiso 1 1 calc R U . . .
C10 C 0.91786(11) 0.69935(10) 0.43561(9) 0.01134(18) Uani 1 1 d . . . . .
C11 C 0.87699(12) 0.81520(10) 0.40523(9) 0.01164(18) Uani 1 1 d . . . . .
C12 C 0.95713(12) 0.88065(10) 0.34963(9) 0.01293(19) Uani 1 1 d . . . . .
H12 H 1.032881 0.849470 0.326813 0.016 Uiso 1 1 calc R U . . .
C13 C 0.92346(12) 0.99197(10) 0.32860(9) 0.01271(19) Uani 1 1 d . . . . .
C14 C 0.81281(12) 1.03929(10) 0.36291(10) 0.01359(19) Uani 1 1 d . . . . .
H14 H 0.789800 1.115091 0.347242 0.016 Uiso 1 1 calc R U . . .
C15 C 0.73734(12) 0.97396(10) 0.42005(9) 0.01269(19) Uani 1 1 d . . . . .
C16 C 0.76700(12) 0.86012(10) 0.43962(9) 0.01234(18) Uani 1 1 d . . . . .
H16 H 0.712344 0.814189 0.476049 0.015 Uiso 1 1 calc R U . . .
C17 C 1.11654(14) 1.02684(12) 0.24837(11) 0.0189(2) Uani 1 1 d . . . . .
H17A H 1.193715 1.022225 0.319076 0.028 Uiso 1 1 calc R U . . .
H17B H 1.157601 1.086168 0.211360 0.028 Uiso 1 1 calc R U . . .
H17C H 1.082396 0.945988 0.195630 0.028 Uiso 1 1 calc R U . . .
C18 C 0.61493(14) 1.13730(11) 0.46075(12) 0.0195(2) Uani 1 1 d . . . . .
H18A H 0.711495 1.193751 0.498188 0.029 Uiso 1 1 calc R U . . .
H18B H 0.546503 1.157925 0.501761 0.029 Uiso 1 1 calc R U . . .
H18C H 0.573711 1.144463 0.380582 0.029 Uiso 1 1 calc R U . . .
C19 C 0.65135(13) 0.51338(11) 0.65887(10) 0.0171(2) Uani 1 1 d . . . . .
C20 C 0.53007(16) 0.46083(14) 0.69893(15) 0.0310(3) Uani 1 1 d . . . . .
H20A H 0.564415 0.479970 0.783374 0.046 Uiso 1 1 calc R U . . .
H20B H 0.503711 0.371689 0.670081 0.046 Uiso 1 1 calc R U . . .
H20C H 0.442488 0.496339 0.669617 0.046 Uiso 1 1 calc R U . . .
C21 C 0.69962(17) 0.65011(12) 0.68812(13) 0.0261(3) Uani 1 1 d . . . . .
H21A H 0.713668 0.681584 0.769478 0.039 Uiso 1 1 calc R U . . .
H21B H 0.623151 0.685751 0.639801 0.039 Uiso 1 1 calc R U . . .
H21C H 0.793616 0.672442 0.674221 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8449(3) 0.61186(19) 0.05217(16) 0.0581(7) Uani 1 1 d . . . . .
C23 C 0.7175(3) 0.59653(18) 0.0977(2) 0.0597(6) Uani 1 1 d . . . . .
H23A H 0.736497 0.663023 0.164884 0.090 Uiso 1 1 calc R U . . .
H23B H 0.707644 0.517568 0.120248 0.090 Uiso 1 1 calc R U . . .
H23C H 0.625179 0.599023 0.037615 0.090 Uiso 1 1 calc R U . . .
C24 C 0.9929(2) 0.60427(16) 0.12777(14) 0.0432(4) Uani 1 1 d . . . . .
H24A H 0.998448 0.518067 0.126346 0.065 Uiso 1 1 calc R U . . .
H24B H 1.009137 0.647418 0.206747 0.065 Uiso 1 1 calc R U . . .
H24C H 1.069629 0.642272 0.100505 0.065 Uiso 1 1 calc R U . . .
O10 O 0.8386(5) 0.6414(4) -0.0414(2) 0.0914(11) Uani 0.765(7) 1 d . U P A 1
O10A O 0.7688(18) 0.5739(14) -0.0491(8) 0.0914(11) Uani 0.235(7) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.0565(8) . ?
Ru1 O4 2.0601(8) 2_766 ?
Ru1 O3 2.0645(8) . ?
Ru1 O2 2.0683(8) 2_766 ?
Ru1 Ru1 2.26970(18) 2_766 ?
Ru1 O5 2.3351(8) . ?
O1 C1 1.2731(13) . ?
C1 O2 1.2666(13) . ?
C1 C2 1.4930(14) . ?
C2 C7 1.3922(15) . ?
C2 C3 1.3940(15) . ?
O3 C10 1.2672(13) . ?
C3 C4 1.3937(16) . ?
C3 H3 0.9500 . ?
O4 C10 1.2713(13) . ?
C4 O7 1.3659(14) . ?
C4 C5 1.3965(16) . ?
O5 C19 1.2232(14) . ?
C5 C6 1.3961(16) . ?
C5 H5 0.9500 . ?
O6 C6 1.3652(14) . ?
O6 C8 1.4273(14) . ?
C6 C7 1.3871(15) . ?
O7 C9 1.4258(15) . ?
C7 H7 0.9500 . ?
O8 C15 1.3635(13) . ?
O8 C18 1.4320(13) . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 H8AC 0.9800 . ?
O9 C13 1.3655(13) . ?
O9 C17 1.4304(14) . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C9 H9AC 0.9800 . ?
C10 C11 1.4927(15) . ?
C11 C16 1.3852(15) . ?
C11 C12 1.4017(14) . ?
C12 C13 1.3879(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.4021(15) . ?
C14 C15 1.3877(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.3996(15) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4935(17) . ?
C19 C21 1.4978(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O10A 1.220(12) . ?
C22 O10 1.254(3) . ?
C22 C24 1.473(3) . ?
C22 C23 1.503(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O4 89.43(3) . 2_766 ?
O1 Ru1 O3 90.06(3) . . ?
O4 Ru1 O3 179.12(3) 2_766 . ?
O1 Ru1 O2 179.14(3) . 2_766 ?
O4 Ru1 O2 90.04(3) 2_766 2_766 ?
O3 Ru1 O2 90.46(3) . 2_766 ?
O1 Ru1 Ru1 89.43(2) . 2_766 ?
O4 Ru1 Ru1 89.96(2) 2_766 2_766 ?
O3 Ru1 Ru1 89.32(2) . 2_766 ?
O2 Ru1 Ru1 89.89(2) 2_766 2_766 ?
O1 Ru1 O5 88.49(3) . . ?
O4 Ru1 O5 87.57(3) 2_766 . ?
O3 Ru1 O5 93.14(3) . . ?
O2 Ru1 O5 92.16(3) 2_766 . ?
Ru1 Ru1 O5 176.78(2) 2_766 . ?
C1 O1 Ru1 118.65(7) . . ?
O2 C1 O1 124.29(10) . . ?
O2 C1 C2 119.06(9) . . ?
O1 C1 C2 116.65(9) . . ?
C1 O2 Ru1 117.73(7) . 2_766 ?
C7 C2 C3 120.64(10) . . ?
C7 C2 C1 118.34(9) . . ?
C3 C2 C1 121.00(10) . . ?
C10 O3 Ru1 118.47(7) . . ?
C4 C3 C2 118.54(10) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C10 O4 Ru1 117.97(7) . 2_766 ?
O7 C4 C3 115.35(10) . . ?
O7 C4 C5 122.94(10) . . ?
C3 C4 C5 121.70(10) . . ?
C19 O5 Ru1 132.26(8) . . ?
C6 C5 C4 118.46(10) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C6 O6 C8 117.53(10) . . ?
O6 C6 C7 115.24(10) . . ?
O6 C6 C5 124.07(10) . . ?
C7 C6 C5 120.68(10) . . ?
C4 O7 C9 117.34(10) . . ?
C6 C7 C2 119.92(10) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C15 O8 C18 117.45(9) . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8AB 109.5 . . ?
H8A C8 H8AB 109.5 . . ?
O6 C8 H8AC 109.5 . . ?
H8A C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
C13 O9 C17 117.00(9) . . ?
O7 C9 H9A 109.5 . . ?
O7 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
O7 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
O3 C10 O4 124.22(10) . . ?
O3 C10 C11 118.16(9) . . ?
O4 C10 C11 117.61(9) . . ?
C16 C11 C12 121.23(10) . . ?
C16 C11 C10 119.09(9) . . ?
C12 C11 C10 119.53(9) . . ?
C13 C12 C11 118.60(10) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
O9 C13 C12 124.42(10) . . ?
O9 C13 C14 114.46(10) . . ?
C12 C13 C14 121.12(10) . . ?
C15 C14 C13 119.15(10) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O8 C15 C14 124.29(10) . . ?
O8 C15 C16 115.04(9) . . ?
C14 C15 C16 120.65(10) . . ?
C11 C16 C15 119.22(10) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
O9 C17 H17A 109.5 . . ?
O9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 C20 120.69(12) . . ?
O5 C19 C21 122.15(11) . . ?
C20 C19 C21 117.16(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10A C22 C24 137.1(6) . . ?
O10 C22 C24 116.7(3) . . ?
O10A C22 C23 95.6(7) . . ?
O10 C22 C23 125.1(3) . . ?
C24 C22 C23 117.89(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?




#===END
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mo_staudo3_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2043846'
loop_
_audit_author_name
_audit_author_address
'David Mayer'
;Technical University Munich
Germany
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 F4 O10 Ru2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C34 H28 F4 O10 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         874.70
_chemical_compound_source        'see text'

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

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   29.179(10)
_cell_length_b                   18.400(7)
_cell_length_c                   17.212(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.270(11)
_cell_angle_gamma                90
_cell_volume                     8489(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    8706
_cell_measurement_theta_min      2.5607
_cell_measurement_theta_max      30.4222
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear green'

_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.045
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3488
_exptl_absorpt_coefficient_mu    0.775
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_T_max  0.7383

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             D.Mayer
scanspeed                           10 s per frame
dx                                  60 mm
3552 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            131612
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7767
# number of observed reflections (> n sig(I))
_reflns_number_gt                7351
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.1582P)²+57.6731P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     'shelxl-2014/7 (sheldrick 2014'
_refine_ls_extinction_coef       0.0060(4)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7767
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2320
_refine_ls_wR_factor_gt          0.2202
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.592
_refine_diff_density_min         -2.341
_refine_diff_density_rms         0.430

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.50512(2) 0.04808(2) 0.46289(3) 1.000 0.0268(2) d . . .
Ru02 Ru Uani 0.23750(2) 0.30892(2) 0.99145(3) 1.000 0.0268(2) d . . .
F1 F Uani 0.79577(17) 0.0231(3) 0.8258(3) 1.000 0.0646(16) d . . .
F2 F Uani 0.35288(19) 0.2523(3) 0.7188(3) 1.000 0.0675(10) d . . .
O1 O Uani 0.57822(16) 0.0564(2) 0.5495(3) 1.000 0.0315(12) d . . .
O2 O Uani 0.56773(17) -0.0389(2) 0.6225(3) 1.000 0.0345(12) d . . .
O3 O Uani 0.48031(17) 0.1176(2) 0.5329(3) 1.000 0.0337(12) d . . .
O4 O Uani 0.47197(18) 0.0225(3) 0.6077(3) 1.000 0.0371(16) d . . .
O10 O Uani 0.51715(17) 0.1531(3) 0.3960(3) 1.000 0.0371(12) d . . .
F3 F Uani 0.0373(2) 0.1555(4) 0.5272(4) 1.000 0.091(2) d . . .
F4 F Uani 0.47583(19) 0.3496(3) 0.8436(4) 1.000 0.0673(19) d . . .
C1 C Uani 0.5945(2) 0.0110(3) 0.6098(4) 1.000 0.0303(17) d . . .
C2 C Uani 0.6476(2) 0.0147(3) 0.6679(4) 1.000 0.0301(17) d . . .
C3 C Uani 0.6670(3) -0.0316(4) 0.7369(4) 1.000 0.038(2) d . . .
C4 C Uani 0.7166(3) -0.0304(4) 0.7894(5) 1.000 0.042(2) d . . .
O5 O Uani 0.18752(16) 0.2865(2) 0.8696(3) 1.000 0.0332(12) d . . .
C5 C Uani 0.7467(3) 0.0203(4) 0.7728(5) 1.000 0.042(2) d . . .
O6 O Uani 0.21153(16) 0.1696(2) 0.8865(3) 1.000 0.0318(12) d . . .
C6 C Uani 0.7291(3) 0.0680(4) 0.7063(5) 1.000 0.043(2) d . . .
O7 O Uani 0.29249(17) 0.3341(2) 0.9477(3) 1.000 0.0348(12) d . . .
C7 C Uani 0.6792(2) 0.0650(4) 0.6531(4) 1.000 0.0356(17) d . . .
O8 O Uani 0.31732(16) 0.2172(2) 0.9651(3) 1.000 0.0327(12) d . . .
C8 C Uani 0.4664(2) 0.0891(3) 0.5876(4) 1.000 0.0311(17) d . . .
C9 C Uani 0.4405(4) 0.1358(6) 0.6272(6) 1.000 0.0675(10) d . . .
O9 O Uani 0.20340(18) 0.4245(2) 0.9731(3) 1.000 0.0368(12) d . . .
C10 C Uani 0.4310(4) 0.1096(6) 0.6949(6) 1.000 0.0675(10) d . . .
C11 C Uani 0.4025(4) 0.1503(6) 0.7281(6) 1.000 0.0675(10) d . . .
C12 C Uani 0.3832(4) 0.2134(6) 0.6898(6) 1.000 0.0675(10) d . . .
C13 C Uani 0.3941(3) 0.2443(6) 0.6246(6) 1.000 0.0675(10) d . . .
C14 C Uani 0.4234(4) 0.2037(6) 0.5944(6) 1.000 0.0675(10) d . . .
C32 C Uani 0.5469(2) 0.1723(4) 0.3667(4) 1.000 0.0334(17) d . . .
C33 C Uani 0.5531(3) 0.2517(4) 0.3524(5) 1.000 0.051(2) d . . .
C34 C Uani 0.5778(3) 0.1181(5) 0.3428(7) 1.000 0.060(3) d . . .
C15 C Uani 0.1843(2) 0.2213(3) 0.8449(4) 1.000 0.0308(17) d . . .
C16 C Uani 0.1453(2) 0.2035(4) 0.7595(4) 1.000 0.0325(17) d . . .
C17 C Uani 0.1350(3) 0.1325(4) 0.7350(5) 1.000 0.052(3) d . . .
C18 C Uani 0.0996(4) 0.1156(5) 0.6541(6) 1.000 0.074(3) d . . .
C19 C Uani 0.0738(3) 0.1727(5) 0.6043(5) 1.000 0.056(3) d . . .
C20 C Uani 0.0827(3) 0.2439(5) 0.6273(5) 1.000 0.049(2) d . . .
C21 C Uani 0.1190(3) 0.2601(4) 0.7049(4) 1.000 0.040(2) d . . .
C22 C Uani 0.3212(2) 0.2823(3) 0.9455(4) 1.000 0.0314(17) d . . .
C23 C Uani 0.3627(2) 0.3012(3) 0.9192(4) 1.000 0.0325(17) d . . .
C24 C Uani 0.3983(2) 0.2486(4) 0.9259(4) 1.000 0.0352(17) d . . .
C25 C Uani 0.4380(2) 0.2653(4) 0.9028(4) 1.000 0.040(2) d . . .
C26 C Uani 0.4389(3) 0.3337(5) 0.8700(5) 1.000 0.046(2) d . . .
C27 C Uani 0.4039(3) 0.3862(4) 0.8610(6) 1.000 0.054(3) d . . .
C28 C Uani 0.3660(3) 0.3689(4) 0.8881(5) 1.000 0.045(2) d . . .
C29 C Uani 0.2170(3) 0.4865(4) 0.9929(5) 1.000 0.044(2) d . . .
C30 C Uani 0.2723(4) 0.5058(5) 1.0330(8) 1.000 0.072(3) d . . .
C31 C Uani 0.1799(4) 0.5457(5) 0.9776(9) 1.000 0.076(4) d . . .
H3 H Uiso 0.64540 -0.06490 0.74790 1.000 0.0460 c RU . .
H4 H Uiso 0.72980 -0.06320 0.83560 1.000 0.0510 c RU . .
H6 H Uiso 0.75070 0.10230 0.69700 1.000 0.0520 c RU . .
H7 H Uiso 0.66630 0.09720 0.60630 1.000 0.0430 c RU . .
H10 H Uiso 0.44390 0.06360 0.71880 1.000 0.0810 c RU . .
H11 H Uiso 0.39700 0.13390 0.77600 1.000 0.0810 c RU . .
H13 H Uiso 0.38190 0.29090 0.60210 1.000 0.0810 c RU . .
H14 H Uiso 0.43200 0.22280 0.55060 1.000 0.0810 c RU . .
H33A H Uiso 0.54910 0.25930 0.29370 1.000 0.0760 c RU . .
H33B H Uiso 0.58650 0.26770 0.39070 1.000 0.0760 c RU . .
H33C H Uiso 0.52790 0.27990 0.36350 1.000 0.0760 c RU . .
H34A H Uiso 0.56310 0.11050 0.28140 1.000 0.0910 c RU . .
H34B H Uiso 0.57860 0.07180 0.37150 1.000 0.0910 c RU . .
H34C H Uiso 0.61190 0.13660 0.35980 1.000 0.0910 c RU . .
H17 H Uiso 0.15200 0.09460 0.77290 1.000 0.0620 c RU . .
H18 H Uiso 0.09360 0.06690 0.63450 1.000 0.0890 c RU . .
H20 H Uiso 0.06420 0.28140 0.59030 1.000 0.0580 c RU . .
H21 H Uiso 0.12630 0.30930 0.72190 1.000 0.0470 c RU . .
H24 H Uiso 0.39570 0.20140 0.94620 1.000 0.0420 c RU . .
H25 H Uiso 0.46350 0.23080 0.90940 1.000 0.0480 c RU . .
H27 H Uiso 0.40540 0.43240 0.83740 1.000 0.0650 c RU . .
H28 H Uiso 0.34190 0.40480 0.88500 1.000 0.0530 c RU . .
H30A H Uiso 0.29210 0.46110 1.04810 1.000 0.1080 c RU . .
H30B H Uiso 0.27890 0.53490 1.08400 1.000 0.1080 c RU . .
H30C H Uiso 0.28130 0.53380 0.99270 1.000 0.1080 c RU . .
H31A H Uiso 0.18680 0.58440 0.94460 1.000 0.1140 c RU . .
H31B H Uiso 0.18210 0.56530 1.03180 1.000 0.1140 c RU . .
H31C H Uiso 0.14630 0.52640 0.94610 1.000 0.1140 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.070(5) . . yes
Ru1 O3 2.074(5) . . yes
Ru1 O10 2.346(5) . . yes
Ru1 Ru1 2.2701(11) . 3_656 yes
Ru1 O2 2.059(5) . 3_656 yes
Ru1 O4 2.062(5) . 3_656 yes
Ru02 O7 2.076(5) . . yes
Ru02 O9 2.316(4) . . yes
Ru02 Ru02 2.2695(10) . 7_557 yes
Ru02 O6 2.077(5) . 7_557 yes
Ru02 O8 2.072(5) . 7_557 yes
Ru02 O5 2.069(5) . . yes
F1 C5 1.361(10) . . yes
F2 C12 1.376(13) . . yes
O1 C1 1.269(7) . . yes
O2 C1 1.279(8) . . yes
O3 C8 1.276(8) . . yes
O4 C8 1.266(8) . . yes
O10 C32 1.216(8) . . yes
F3 C19 1.371(10) . . yes
F4 C26 1.357(11) . . yes
C1 C2 1.477(9) . . no
C2 C3 1.388(9) . . no
C2 C7 1.399(9) . . no
C3 C4 1.371(12) . . no
C4 C5 1.386(12) . . no
O5 C15 1.264(7) . . yes
C5 C6 1.371(11) . . no
O6 C15 1.265(7) . . yes
C6 C7 1.381(11) . . no
O7 C22 1.279(7) . . yes
O8 C22 1.262(7) . . yes
C8 C9 1.477(13) . . no
O9 C29 1.212(8) . . yes
C9 C10 1.387(15) . . no
C9 C14 1.381(15) . . no
C10 C11 1.398(16) . . no
C11 C12 1.344(15) . . no
C12 C13 1.402(14) . . no
C13 C14 1.382(15) . . no
C32 C33 1.504(10) . . no
C32 C34 1.507(12) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C33 H33A 0.9800 . . no
C33 H33C 0.9800 . . no
C33 H33B 0.9800 . . no
C34 H34C 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34A 0.9800 . . no
C15 C16 1.497(9) . . no
C16 C17 1.369(10) . . no
C16 C21 1.410(10) . . no
C17 C18 1.402(13) . . no
C18 C19 1.377(13) . . no
C19 C20 1.364(13) . . no
C20 C21 1.370(11) . . no
C22 C23 1.492(9) . . no
C23 C24 1.391(9) . . no
C23 C28 1.374(9) . . no
C24 C25 1.399(9) . . no
C25 C26 1.384(12) . . no
C26 C27 1.369(13) . . no
C27 C28 1.396(13) . . no
C29 C30 1.525(16) . . no
C29 C31 1.484(14) . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O3 91.88(19) . . . yes
O1 Ru1 O10 88.92(17) . . . yes
Ru1 Ru1 O1 88.83(12) 3_656 . . yes
O1 Ru1 O2 179.37(17) . . 3_656 yes
O1 Ru1 O4 89.38(19) . . 3_656 yes
O3 Ru1 O10 86.06(17) . . . yes
Ru1 Ru1 O3 90.00(12) 3_656 . . yes
O2 Ru1 O3 88.08(19) 3_656 . . yes
O3 Ru1 O4 178.5(2) . . 3_656 yes
Ru1 Ru1 O10 175.40(12) 3_656 . . yes
O2 Ru1 O10 91.70(17) 3_656 . . yes
O4 Ru1 O10 94.8(2) 3_656 . . yes
Ru1 Ru1 O2 90.54(12) 3_656 . 3_656 yes
Ru1 Ru1 O4 89.20(15) 3_656 . 3_656 yes
O2 Ru1 O4 90.65(19) 3_656 . 3_656 yes
O5 Ru02 O9 87.25(16) . . . yes
Ru02 Ru02 O5 90.16(11) 7_557 . . yes
O5 Ru02 O6 179.13(18) . . 7_557 yes
O5 Ru02 O8 89.09(19) . . 7_557 yes
O7 Ru02 O9 95.60(17) . . . yes
Ru02 Ru02 O7 90.31(11) 7_557 . . yes
O6 Ru02 O7 88.69(19) 7_557 . . yes
O7 Ru02 O8 179.48(15) . . 7_557 yes
Ru02 Ru02 O9 173.58(14) 7_557 . . yes
O6 Ru02 O9 93.47(16) 7_557 . . yes
O8 Ru02 O9 84.89(17) 7_557 . . yes
Ru02 Ru02 O6 89.17(11) 7_557 . 7_557 yes
Ru02 Ru02 O8 89.20(11) 7_557 . 7_557 yes
O6 Ru02 O8 91.46(19) 7_557 . 7_557 yes
O5 Ru02 O7 90.75(19) . . . yes
Ru1 O1 C1 119.1(4) . . . yes
Ru1 O2 C1 117.7(4) 3_656 . . yes
Ru1 O3 C8 117.5(3) . . . yes
Ru1 O4 C8 119.0(4) 3_656 . . yes
Ru1 O10 C32 135.5(5) . . . yes
O1 C1 O2 123.8(6) . . . yes
O2 C1 C2 117.8(5) . . . yes
O1 C1 C2 118.5(5) . . . yes
C1 C2 C3 121.0(6) . . . no
C3 C2 C7 119.1(6) . . . no
C1 C2 C7 119.9(5) . . . no
C2 C3 C4 121.5(7) . . . no
C3 C4 C5 117.7(7) . . . no
C4 C5 C6 123.0(8) . . . no
F1 C5 C6 118.9(8) . . . yes
F1 C5 C4 118.1(7) . . . yes
Ru02 O5 C15 117.3(4) . . . yes
Ru02 O6 C15 117.9(4) 7_557 . . yes
C5 C6 C7 118.5(8) . . . no
C2 C7 C6 120.2(6) . . . no
Ru02 O7 C22 117.0(4) . . . yes
O4 C8 C9 118.1(7) . . . yes
O3 C8 C9 118.1(6) . . . yes
O3 C8 O4 123.7(6) . . . yes
Ru02 O8 C22 118.7(4) 7_557 . . yes
C8 C9 C14 120.4(9) . . . no
C10 C9 C14 119.9(11) . . . no
C8 C9 C10 119.6(9) . . . no
Ru02 O9 C29 138.7(6) . . . yes
C9 C10 C11 120.4(10) . . . no
C10 C11 C12 117.6(10) . . . no
F2 C12 C11 118.5(9) . . . yes
C11 C12 C13 124.0(11) . . . no
F2 C12 C13 117.5(9) . . . yes
C12 C13 C14 116.8(10) . . . no
C9 C14 C13 120.8(10) . . . no
C33 C32 C34 118.3(7) . . . no
O10 C32 C33 120.1(7) . . . yes
O10 C32 C34 121.6(7) . . . yes
C4 C3 H3 119.00 . . . no
C2 C3 H3 119.00 . . . no
C5 C4 H4 121.00 . . . no
C3 C4 H4 121.00 . . . no
C5 C6 H6 121.00 . . . no
C7 C6 H6 121.00 . . . no
C2 C7 H7 120.00 . . . no
C6 C7 H7 120.00 . . . no
C11 C10 H10 120.00 . . . no
C9 C10 H10 120.00 . . . no
C10 C11 H11 121.00 . . . no
C12 C11 H11 121.00 . . . no
C12 C13 H13 122.00 . . . no
C14 C13 H13 121.00 . . . no
C13 C14 H14 120.00 . . . no
C9 C14 H14 120.00 . . . no
C32 C33 H33C 110.00 . . . no
H33A C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
C32 C33 H33B 109.00 . . . no
C32 C33 H33A 110.00 . . . no
H33B C33 H33C 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C32 C34 H34A 110.00 . . . no
C32 C34 H34B 110.00 . . . no
C32 C34 H34C 110.00 . . . no
H34A C34 H34B 109.00 . . . no
O5 C15 O6 125.2(6) . . . yes
O5 C15 C16 117.7(6) . . . yes
O6 C15 C16 117.1(5) . . . yes
C15 C16 C17 120.0(6) . . . no
C15 C16 C21 119.7(6) . . . no
C17 C16 C21 120.3(6) . . . no
C16 C17 C18 120.2(7) . . . no
C17 C18 C19 117.1(8) . . . no
F3 C19 C18 116.8(8) . . . yes
F3 C19 C20 119.3(8) . . . yes
C18 C19 C20 123.9(8) . . . no
C19 C20 C21 118.5(8) . . . no
C16 C21 C20 119.8(7) . . . no
O7 C22 O8 124.8(6) . . . yes
O7 C22 C23 117.1(5) . . . yes
O8 C22 C23 118.2(5) . . . yes
C22 C23 C24 118.8(5) . . . no
C22 C23 C28 121.3(6) . . . no
C24 C23 C28 119.9(7) . . . no
C23 C24 C25 119.9(6) . . . no
C24 C25 C26 117.8(7) . . . no
F4 C26 C25 118.6(8) . . . yes
F4 C26 C27 117.8(8) . . . yes
C25 C26 C27 123.7(8) . . . no
C26 C27 C28 117.1(7) . . . no
C23 C28 C27 121.6(7) . . . no
O9 C29 C30 121.1(8) . . . yes
O9 C29 C31 120.4(9) . . . yes
C30 C29 C31 118.5(8) . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 121.00 . . . no
C19 C18 H18 121.00 . . . no
C19 C20 H20 121.00 . . . no
C21 C20 H20 121.00 . . . no
C16 C21 H21 120.00 . . . no
C20 C21 H21 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 121.00 . . . no
C26 C25 H25 121.00 . . . no
C26 C27 H27 121.00 . . . no
C28 C27 H27 122.00 . . . no
C23 C28 H28 119.00 . . . no
C27 C28 H28 119.00 . . . no
C29 C30 H30A 109.00 . . . no
C29 C30 H30B 109.00 . . . no
C29 C30 H30C 109.00 . . . no
H30A C30 H30B 110.00 . . . no
H30A C30 H30C 110.00 . . . no
H30B C30 H30C 110.00 . . . no
C29 C31 H31A 109.00 . . . no
C29 C31 H31B 109.00 . . . no
C29 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ru1 O1 C1 91.2(5) . . . . no
O10 Ru1 O1 C1 177.3(5) . . . . no
Ru1 Ru1 O1 C1 1.3(4) 3_656 . . . no
O4 Ru1 O1 C1 -88.0(5) 3_656 . . . no
O1 Ru1 O3 C8 -91.4(5) . . . . no
O10 Ru1 O3 C8 179.8(5) . . . . no
Ru1 Ru1 O3 C8 -2.6(5) 3_656 . . . no
O2 Ru1 O3 C8 88.0(5) 3_656 . . . no
O1 Ru1 O10 C32 54.2(6) . . . . no
O3 Ru1 O10 C32 146.1(6) . . . . no
O2 Ru1 O10 C32 -125.9(6) 3_656 . . . no
O4 Ru1 O10 C32 -35.1(7) 3_656 . . . no
O1 Ru1 Ru1 O2 -0.03(18) . . 3_656 . no
O1 Ru1 Ru1 O4 90.60(19) . . 3_656 . no
O1 Ru1 Ru1 O1 180.00(18) . . 3_656 3_656 no
O1 Ru1 Ru1 O3 -88.12(19) . . 3_656 3_656 no
O3 Ru1 Ru1 O2 -91.92(19) . . 3_656 . no
O3 Ru1 Ru1 O4 -1.3(2) . . 3_656 . no
O3 Ru1 Ru1 O1 88.12(19) . . 3_656 3_656 no
O3 Ru1 Ru1 O3 180.0(2) . . 3_656 3_656 no
O2 Ru1 Ru1 O2 180.00(18) 3_656 . 3_656 . no
O2 Ru1 Ru1 O4 -89.4(2) 3_656 . 3_656 . no
O4 Ru1 Ru1 O2 89.4(2) 3_656 . 3_656 . no
O4 Ru1 Ru1 O4 -180.0(3) 3_656 . 3_656 . no
O3 Ru1 O2 C1 -88.8(4) . . 3_656 3_656 no
O10 Ru1 O2 C1 -174.9(4) . . 3_656 3_656 no
O1 Ru1 O4 C8 83.1(5) . . 3_656 3_656 no
O10 Ru1 O4 C8 172.0(5) . . 3_656 3_656 no
O9 Ru02 O6 C15 175.7(5) . . 7_557 7_557 no
O5 Ru02 O8 C22 89.2(5) . . 7_557 7_557 no
O9 Ru02 O8 C22 176.5(5) . . 7_557 7_557 no
O8 Ru02 O9 C29 127.2(8) 7_557 . . . no
O5 Ru02 Ru02 O6 -0.6(2) . . 7_557 . no
O5 Ru02 Ru02 O8 90.91(19) . . 7_557 . no
O5 Ru02 Ru02 O5 180.0(2) . . 7_557 7_557 no
O7 Ru02 O5 C15 93.2(5) . . . . no
O9 Ru02 O5 C15 -171.3(5) . . . . no
Ru02 Ru02 O5 C15 2.9(5) 7_557 . . . no
O8 Ru02 O5 C15 -86.3(5) 7_557 . . . no
O5 Ru02 O7 C22 -91.5(5) . . . . no
O9 Ru02 O7 C22 -178.8(4) . . . . no
Ru02 Ru02 O7 C22 -1.3(4) 7_557 . . . no
O6 Ru02 O7 C22 87.8(5) 7_557 . . . no
O5 Ru02 O9 C29 -143.5(8) . . . . no
O7 Ru02 O9 C29 -53.0(8) . . . . no
O6 Ru02 O9 C29 36.0(8) 7_557 . . . no
O7 Ru02 Ru02 O5 89.25(19) . . 7_557 7_557 no
O7 Ru02 Ru02 O7 180.00(19) . . 7_557 7_557 no
O6 Ru02 Ru02 O6 -180.0(2) 7_557 . 7_557 . no
O6 Ru02 Ru02 O8 -88.53(19) 7_557 . 7_557 . no
O5 Ru02 Ru02 O7 -89.25(19) . . 7_557 7_557 no
O7 Ru02 Ru02 O6 -91.31(19) . . 7_557 . no
O7 Ru02 Ru02 O8 0.16(19) . . 7_557 . no
O7 Ru02 O6 C15 -88.8(5) . . 7_557 7_557 no
O8 Ru02 Ru02 O6 88.53(19) 7_557 . 7_557 . no
O8 Ru02 Ru02 O8 180.0(2) 7_557 . 7_557 . no
Ru1 O1 C1 C2 176.1(4) . . . . no
Ru1 O1 C1 O2 -2.6(8) . . . . no
Ru1 O2 C1 C2 -176.2(4) 3_656 . . . no
Ru1 O2 C1 O1 2.5(8) 3_656 . . . no
Ru1 O3 C8 O4 8.0(9) . . . . no
Ru1 O3 C8 C9 -169.5(6) . . . . no
Ru1 O4 C8 O3 -9.6(9) 3_656 . . . no
Ru1 O4 C8 C9 167.8(6) 3_656 . . . no
Ru1 O10 C32 C33 -161.0(5) . . . . no
Ru1 O10 C32 C34 19.8(11) . . . . no
O1 C1 C2 C7 -3.3(9) . . . . no
O2 C1 C2 C3 -3.8(9) . . . . no
O2 C1 C2 C7 175.5(6) . . . . no
O1 C1 C2 C3 177.4(6) . . . . no
C1 C2 C3 C4 177.6(7) . . . . no
C7 C2 C3 C4 -1.8(11) . . . . no
C1 C2 C7 C6 -178.9(6) . . . . no
C3 C2 C7 C6 0.4(10) . . . . no
C2 C3 C4 C5 1.9(11) . . . . no
C3 C4 C5 C6 -0.8(12) . . . . no
C3 C4 C5 F1 178.4(7) . . . . no
F1 C5 C6 C7 -179.7(7) . . . . no
Ru02 O5 C15 O6 -5.1(9) . . . . no
Ru02 O5 C15 C16 175.1(4) . . . . no
C4 C5 C6 C7 -0.5(12) . . . . no
Ru02 O6 C15 O5 4.5(9) 7_557 . . . no
C5 C6 C7 C2 0.7(11) . . . . no
Ru02 O6 C15 C16 -175.7(4) 7_557 . . . no
Ru02 O7 C22 C23 -176.3(4) . . . . no
Ru02 O7 C22 O8 2.6(8) . . . . no
O4 C8 C9 C10 11.3(13) . . . . no
O4 C8 C9 C14 -165.3(9) . . . . no
O3 C8 C9 C10 -171.2(9) . . . . no
O3 C8 C9 C14 12.3(13) . . . . no
Ru02 O8 C22 C23 176.4(4) 7_557 . . . no
Ru02 O8 C22 O7 -2.4(9) 7_557 . . . no
C14 C9 C10 C11 2.5(17) . . . . no
C8 C9 C14 C13 172.4(9) . . . . no
C8 C9 C10 C11 -174.0(9) . . . . no
Ru02 O9 C29 C30 10.1(13) . . . . no
Ru02 O9 C29 C31 -170.6(7) . . . . no
C10 C9 C14 C13 -4.2(17) . . . . no
C9 C10 C11 C12 2.8(16) . . . . no
C10 C11 C12 F2 176.6(9) . . . . no
C10 C11 C12 C13 -6.9(17) . . . . no
F2 C12 C13 C14 -178.2(9) . . . . no
C11 C12 C13 C14 5.3(16) . . . . no
C12 C13 C14 C9 0.5(15) . . . . no
O5 C15 C16 C17 -170.0(7) . . . . no
O5 C15 C16 C21 9.5(10) . . . . no
O6 C15 C16 C17 10.2(10) . . . . no
O6 C15 C16 C21 -170.4(7) . . . . no
C15 C16 C17 C18 -178.0(8) . . . . no
C21 C16 C17 C18 2.5(13) . . . . no
C15 C16 C21 C20 -178.9(7) . . . . no
C17 C16 C21 C20 0.6(12) . . . . no
C16 C17 C18 C19 -4.6(15) . . . . no
C17 C18 C19 F3 -176.4(9) . . . . no
C17 C18 C19 C20 3.8(16) . . . . no
F3 C19 C20 C21 179.4(8) . . . . no
C18 C19 C20 C21 -0.8(15) . . . . no
C19 C20 C21 C16 -1.4(13) . . . . no
O7 C22 C23 C24 172.2(6) . . . . no
O7 C22 C23 C28 -8.4(9) . . . . no
O8 C22 C23 C24 -6.7(9) . . . . no
O8 C22 C23 C28 172.7(6) . . . . no
C22 C23 C24 C25 -179.1(6) . . . . no
C28 C23 C24 C25 1.5(10) . . . . no
C22 C23 C28 C27 -178.0(7) . . . . no
C24 C23 C28 C27 1.4(11) . . . . no
C23 C24 C25 C26 -3.0(10) . . . . no
C24 C25 C26 F4 -177.0(7) . . . . no
C24 C25 C26 C27 1.7(12) . . . . no
F4 C26 C27 C28 179.7(7) . . . . no
C25 C26 C27 C28 1.1(13) . . . . no
C26 C27 C28 C23 -2.6(12) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C6 H6 O6 0.9500 2.4600 3.352(10) 156.00 2_656 yes
C25 H25 O3 0.9500 2.5900 3.494(8) 158.00 2_656 yes
C34 H34B O4 0.9800 2.3900 3.241(11) 144.00 3_656 yes
C34 H34C O5 0.9800 2.5700 3.518(11) 163.00 8_554 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
