#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:11:38 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705345
loop_
_publ_author_name
'Bera, Sudip Kumar'
'Lahiri, Goutam Kumar'
_publ_section_title
;
Unprecedented metal-metal bonded
{Ru4(\m3-O)2} butterfly core in
oxido-carboxylato bridged mixed valence cluster-structural elucidation
and electronic forms in accessible redox states.
;
_journal_issue 39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first 13573
_journal_page_last 13581
_journal_paper_doi 10.1039/d0dt02741c
_journal_volume 49
_journal_year 2020
_chemical_formula_moiety 'C36 H51 O20 Ru4'
_chemical_formula_sum 'C36 H51 O20 Ru4'
_chemical_formula_weight 1208.04
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_date 2019-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-07 deposited with the CCDC. 2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha 74.4373(18)
_cell_angle_beta 89.4963(17)
_cell_angle_gamma 80.0332(19)
_cell_formula_units_Z 2
_cell_length_a 11.8572(3)
_cell_length_b 13.8306(3)
_cell_length_c 14.3293(3)
_cell_measurement_reflns_used 16388
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 30.1830
_cell_measurement_theta_min 2.2800
_cell_volume 2227.82(9)
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -110.00 70.00 0.50 8.00 -- -20.00 0.00-108.00 360
2 \w -70.00 19.00 0.50 8.00 -- -20.00 -72.00 36.00 178
3 \w -87.00 4.00 0.50 8.00 -- -20.00 -72.00-108.00 182
4 \w -44.50 2.00 0.50 8.00 -- -20.00 72.00-180.00 93
5 \w -59.00 -28.50 0.50 8.00 -- -20.00 72.00 36.00 61
6 \w -22.00 8.00 0.50 8.00 -- -20.00 -72.00 108.00 60
7 \w -110.00 70.00 0.50 8.00 -- -20.00 0.00-180.00 360
8 \w -67.50 8.00 0.50 8.00 -- -20.00 -72.00 -36.00 151
9 \w -81.00 5.00 0.50 8.00 -- -20.00 -72.00-180.00 172
10 \w -58.50 -1.50 0.50 8.00 -- -20.00 72.00 108.00 114
;
_diffrn_measurement_device 'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0265494000
_diffrn_orient_matrix_UB_12 0.0278774000
_diffrn_orient_matrix_UB_13 -0.0457247000
_diffrn_orient_matrix_UB_21 -0.0326200000
_diffrn_orient_matrix_UB_22 -0.0388496000
_diffrn_orient_matrix_UB_23 0.0018548000
_diffrn_orient_matrix_UB_31 -0.0438843000
_diffrn_orient_matrix_UB_32 0.0252906000
_diffrn_orient_matrix_UB_33 0.0234580000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0760
_diffrn_reflns_av_unetI/netI 0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 36439
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full 24.998
_diffrn_reflns_theta_max 24.998
_diffrn_reflns_theta_min 2.330
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 1.405
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.75553
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour 'metallic greenish green'
_exptl_crystal_colour_lustre metallic
_exptl_crystal_colour_modifier greenish
_exptl_crystal_colour_primary green
_exptl_crystal_density_diffrn 1.801
_exptl_crystal_description block
_exptl_crystal_F_000 1206
_exptl_crystal_size_max 0.161
_exptl_crystal_size_mid 0.036
_exptl_crystal_size_min 0.033
_refine_diff_density_max 0.741
_refine_diff_density_min -0.759
_refine_diff_density_rms 0.135
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.049
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 556
_refine_ls_number_reflns 7823
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.049
_refine_ls_R_factor_all 0.0582
_refine_ls_R_factor_gt 0.0438
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+2.6351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0910
_refine_ls_wR_factor_ref 0.0990
_reflns_Friedel_coverage 0.000
_reflns_number_gt 6451
_reflns_number_total 7823
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d0dt02741c2.cif
_cod_data_source_block 1
_cod_depositor_comments 'Adding full bibliography for 7705345.cif.'
_cod_database_code 7705345
_shelx_shelxl_version_number 2017/1
_chemical_oxdiff_formula CHORu
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 91.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 31.16
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
C13(H13), C18(H18), C28(H28), C3(H3), C23(H23), C8(H8)
2.b Idealised Me refined as rotating group:
C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C30(H30A,H30B,
H30C), C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C32(H32A,
H32B,H32C), C34(H34A,H34B,H34C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C),
C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C26(H26A,H26B,H26C), C36(H36A,H36B,H36C)
;
_shelx_res_file
;
TITL gkl-aa-pap-pybbpq-3-1_mo_a.res in P-1
gkl-sb-oxo-ac-green_mo.res
created by SHELXL-2017/1 at 19:00:02 on 20-May-2019
REM Old TITL GKL-AA-PAP-PYBBPQ-3-1_Mo in P-1
REM SHELXT solution in P-1
REM R1 0.131, Rweak 0.011, Alpha 0.070, Orientation as input
REM Formula found by SHELXT: C36 O20 Ru4
CELL 0.71073 11.857222 13.830567 14.329292 74.4373 89.4963 80.0332
ZERR 2 0.000265 0.000309 0.000282 0.0018 0.0017 0.0019
LATT 1
SFAC C H O Ru
UNIT 72 102 40 8
L.S. 10
PLAN 20
list 4
fmap 2
acta
OMIT -3 50
OMIT 1 0 0
OMIT -1 1 0
OMIT 0 2 0
OMIT 1 1 0
OMIT 0 1 1
OMIT 0 0 2
OMIT 2 0 1
OMIT 0 2 1
OMIT -1 1 1
OMIT -2 1 1
OMIT 1 -1 1
OMIT 11 5 12
OMIT 6 15 16
OMIT 0 2 2
OMIT -15 -10 4
OMIT -1 0 1
OMIT 0 1 0
OMIT 1 3 0
OMIT -1 3 1
OMIT -2 3 0
OMIT 2 1 3
OMIT 1 3 1
OMIT -1 1 6
REM
REM
REM
WGHT 0.040500 2.635100
FVAR 1.00713
RU1 4 0.705091 0.779903 0.475903 11.00000 0.02260 0.02061 =
0.02276 -0.00610 0.00044 -0.00292
RU2 4 0.675032 0.643714 0.306145 11.00000 0.02694 0.01820 =
0.02154 -0.00406 0.00123 -0.00544
RU3 4 0.744913 0.803350 0.214506 11.00000 0.02559 0.01870 =
0.02230 -0.00472 0.00237 -0.00499
RU4 4 0.742103 0.653672 0.052278 11.00000 0.03675 0.02493 =
0.02286 -0.00736 0.00324 -0.00896
O14 3 0.625862 0.521516 0.279715 11.00000 0.04386 0.02177 =
0.02830 -0.00468 0.00213 -0.01371
O16 3 0.764436 0.938807 0.232647 11.00000 0.03124 0.02298 =
0.03006 -0.00841 0.00428 -0.00894
O13 3 0.832189 0.568264 0.354411 11.00000 0.03112 0.02177 =
0.02725 -0.00265 0.00068 0.00130
O10 3 0.675929 0.932041 0.423117 11.00000 0.02618 0.02329 =
0.02607 -0.00502 0.00229 -0.00494
O4 3 0.620985 0.579363 0.439366 11.00000 0.02984 0.02636 =
0.01982 -0.00239 0.00149 -0.00818
O9 3 0.539419 0.768475 0.485176 11.00000 0.02373 0.02459 =
0.03077 -0.00646 0.00486 -0.00322
O20 3 0.848046 0.521124 0.117545 11.00000 0.04082 0.02835 =
0.03438 -0.01060 0.00452 -0.00121
O3 3 0.730710 0.624248 0.542945 11.00000 0.02578 0.02315 =
0.02725 -0.00323 -0.00267 -0.00324
O5 3 0.511497 0.723603 0.261418 11.00000 0.02374 0.03102 =
0.02794 -0.00684 -0.00388 -0.00433
O12 3 0.872755 0.793089 0.469343 11.00000 0.02409 0.02783 =
0.02805 -0.00571 -0.00242 -0.00549
O6 3 0.574890 0.864789 0.178442 11.00000 0.02378 0.02297 =
0.03343 -0.00274 -0.00076 -0.00082
O2 3 0.722255 0.685497 0.173546 11.00000 0.03231 0.01957 =
0.02083 -0.00394 0.00188 -0.00306
O1 3 0.706581 0.758042 0.350049 11.00000 0.02264 0.01828 =
0.02305 -0.00610 0.00276 -0.00415
O18 3 0.616032 0.572812 0.075206 11.00000 0.04716 0.03184 =
0.02779 -0.00849 0.00408 -0.01694
O7 3 0.794033 0.869626 0.078294 11.00000 0.04337 0.02405 =
0.02336 -0.00483 0.00584 -0.01059
O17 3 0.641652 0.783327 -0.018699 11.00000 0.04553 0.03102 =
0.03071 -0.00535 -0.00386 -0.00663
O11 3 0.700625 0.796985 0.610960 11.00000 0.03039 0.02951 =
0.02087 -0.00613 0.00096 -0.00663
O19 3 0.766087 0.626845 -0.077405 11.00000 0.05484 0.03300 =
0.02614 -0.01043 0.00841 -0.01475
O15 3 0.910993 0.743620 0.243226 11.00000 0.02354 0.02810 =
0.03433 -0.00949 0.00321 -0.00342
O8 3 0.872628 0.737470 0.020826 11.00000 0.04330 0.03288 =
0.03089 -0.01160 0.01009 -0.01518
C19 1 0.861976 0.962753 0.240501 11.00000 0.04177 0.02759 =
0.02756 -0.00828 0.00777 -0.00985
C13 1 0.797884 0.407398 0.346300 11.00000 0.05323 0.01757 =
0.04255 -0.00315 0.00280 0.00126
AFIX 43
H13 2 0.830543 0.338576 0.363662 11.00000 -1.20000
AFIX 0
C12 1 0.864094 0.472565 0.366463 11.00000 0.04568 0.03006 =
0.02545 -0.00433 0.00317 0.00258
C5 1 0.573465 1.092181 0.348149 11.00000 0.03685 0.02818 =
0.03667 -0.01115 0.00406 0.00121
AFIX 137
H5A 2 0.629497 1.115851 0.380248 11.00000 -1.50000
H5B 2 0.498669 1.129527 0.353650 11.00000 -1.50000
H5C 2 0.590398 1.102479 0.280916 11.00000 -1.50000
AFIX 0
C4 1 0.576296 0.981901 0.393972 11.00000 0.02827 0.02748 =
0.02265 -0.00737 0.00204 -0.00102
C31 1 0.669773 0.567127 0.520887 11.00000 0.02267 0.01776 =
0.02587 -0.00568 0.00397 -0.00151
C29 1 0.881894 0.451028 0.077051 11.00000 0.03409 0.03290 =
0.04253 -0.01432 0.00682 -0.00664
C11 1 0.985154 0.433953 0.405558 11.00000 0.04460 0.03116 =
0.04692 -0.00443 -0.00021 0.01101
AFIX 137
H11A 2 1.027154 0.489284 0.391263 11.00000 -1.50000
H11B 2 1.020526 0.382318 0.375954 11.00000 -1.50000
H11C 2 0.985298 0.405533 0.474489 11.00000 -1.50000
AFIX 0
C33 1 0.496593 0.814604 0.208840 11.00000 0.03292 0.03416 =
0.02552 -0.00808 -0.00072 -0.00196
C14 1 0.688547 0.431805 0.303304 11.00000 0.05828 0.02314 =
0.02904 -0.00345 0.00814 -0.01229
C18 1 0.968433 0.899173 0.246370 11.00000 0.03272 0.03830 =
0.04225 -0.01477 0.00849 -0.01872
AFIX 43
H18 2 1.032938 0.929045 0.246316 11.00000 -1.20000
AFIX 0
C2 1 0.460624 0.843416 0.444495 11.00000 0.02031 0.03761 =
0.02647 -0.01081 0.00181 -0.00358
C28 1 0.869078 0.458617 -0.021453 11.00000 0.04325 0.03841 =
0.04945 -0.02306 0.00655 -0.00496
AFIX 43
H28 2 0.898495 0.400798 -0.041240 11.00000 -1.20000
AFIX 0
C20 1 0.857687 1.069238 0.247637 11.00000 0.04481 0.03614 =
0.05756 -0.02169 0.00826 -0.01719
AFIX 137
H20A 2 0.812238 1.116299 0.194036 11.00000 -1.50000
H20B 2 0.933987 1.083971 0.246132 11.00000 -1.50000
H20C 2 0.824083 1.075794 0.307324 11.00000 -1.50000
AFIX 0
C30 1 0.941966 0.351901 0.142828 11.00000 0.04830 0.03782 =
0.05071 -0.01059 0.00737 -0.00354
AFIX 137
H30A 2 0.967278 0.363222 0.201848 11.00000 -1.50000
H30B 2 1.006920 0.324932 0.111277 11.00000 -1.50000
H30C 2 0.890099 0.304187 0.157404 11.00000 -1.50000
AFIX 0
C1 1 0.344307 0.816138 0.446601 11.00000 0.02752 0.04006 =
0.04955 -0.00821 0.00373 -0.00905
AFIX 137
H1A 2 0.337569 0.779921 0.398960 11.00000 -1.50000
H1B 2 0.287485 0.877188 0.432454 11.00000 -1.50000
H1C 2 0.332901 0.773725 0.509746 11.00000 -1.50000
AFIX 0
C15 1 0.633794 0.351929 0.277835 11.00000 0.09713 0.02589 =
0.06084 -0.01234 -0.00626 -0.02543
AFIX 137
H15A 2 0.563349 0.346970 0.310844 11.00000 -1.50000
H15B 2 0.684678 0.287383 0.297251 11.00000 -1.50000
H15C 2 0.618265 0.370243 0.209090 11.00000 -1.50000
AFIX 0
C10 1 1.039364 0.852593 0.494897 11.00000 0.03526 0.04658 =
0.04141 -0.00500 -0.00414 -0.01337
AFIX 137
H10A 2 1.082619 0.794963 0.477634 11.00000 -1.50000
H10B 2 1.078447 0.865144 0.547688 11.00000 -1.50000
H10C 2 1.031628 0.911546 0.440100 11.00000 -1.50000
AFIX 0
C22 1 0.532881 0.793447 -0.026785 11.00000 0.04834 0.04038 =
0.02911 -0.00967 -0.00301 -0.00328
C32 1 0.651968 0.475394 0.598488 11.00000 0.04765 0.03436 =
0.03307 0.00192 -0.00322 -0.01382
AFIX 137
H32A 2 0.571849 0.479834 0.611088 11.00000 -1.50000
H32B 2 0.693942 0.472100 0.656572 11.00000 -1.50000
H32C 2 0.678647 0.415175 0.577776 11.00000 -1.50000
AFIX 0
C9 1 0.923069 0.830965 0.524933 11.00000 0.02614 0.02971 =
0.03188 -0.00246 -0.00982 -0.00388
C17 1 0.987450 0.795272 0.252301 11.00000 0.02656 0.03565 =
0.03262 -0.00964 0.00461 -0.00760
C34 1 0.375913 0.867477 0.178900 11.00000 0.02310 0.05270 =
0.04074 -0.00801 -0.00528 -0.00265
AFIX 137
H34A 2 0.329266 0.817918 0.176428 11.00000 -1.50000
H34B 2 0.374809 0.914844 0.116025 11.00000 -1.50000
H34C 2 0.346371 0.903534 0.225072 11.00000 -1.50000
AFIX 0
C27 1 0.817885 0.542032 -0.091727 11.00000 0.04438 0.04744 =
0.03779 -0.02107 0.01289 -0.02418
C3 1 0.475492 0.942537 0.400452 11.00000 0.02871 0.02538 =
0.03632 -0.00578 -0.00480 0.00173
AFIX 43
H3 2 0.410070 0.988107 0.371819 11.00000 -1.20000
AFIX 0
C21 1 0.473803 0.898623 -0.078395 11.00000 0.05934 0.05320 =
0.03501 -0.00775 -0.00848 0.00781
AFIX 137
H21A 2 0.486657 0.945231 -0.042248 11.00000 -1.50000
H21B 2 0.393047 0.899394 -0.084313 11.00000 -1.50000
H21C 2 0.503750 0.918815 -0.141781 11.00000 -1.50000
AFIX 0
C23 1 0.469668 0.717232 0.011920 11.00000 0.03597 0.05191 =
0.04145 -0.00844 -0.00615 -0.00925
AFIX 43
H23 2 0.390415 0.736504 0.004821 11.00000 -1.20000
AFIX 0
C7 1 0.776198 0.828948 0.650655 11.00000 0.03602 0.02341 =
0.02485 -0.00451 -0.00672 0.00352
C25 1 0.427850 0.546506 0.100424 11.00000 0.05054 0.07246 =
0.05576 -0.01627 0.00167 -0.03107
AFIX 137
H25A 2 0.454980 0.480001 0.091900 11.00000 -1.50000
H25B 2 0.354771 0.574160 0.066928 11.00000 -1.50000
H25C 2 0.420070 0.541393 0.168239 11.00000 -1.50000
AFIX 0
C8 1 0.878465 0.850339 0.610237 11.00000 0.04102 0.03544 =
0.03191 -0.01231 -0.00744 -0.01323
AFIX 43
H8 2 0.922436 0.880954 0.643355 11.00000 -1.20000
AFIX 0
C16 1 1.106733 0.733616 0.270556 11.00000 0.02704 0.05692 =
0.09009 -0.01818 -0.00054 -0.00594
AFIX 137
H16A 2 1.107572 0.675317 0.325180 11.00000 -1.50000
H16B 2 1.158571 0.774893 0.283822 11.00000 -1.50000
H16C 2 1.130138 0.711311 0.214310 11.00000 -1.50000
AFIX 0
C6 1 0.751370 0.843011 0.749600 11.00000 0.06126 0.04080 =
0.02811 -0.01006 -0.00281 -0.00357
AFIX 137
H6A 2 0.670036 0.859569 0.755362 11.00000 -1.50000
H6B 2 0.786799 0.897378 0.758680 11.00000 -1.50000
H6C 2 0.781402 0.781076 0.798004 11.00000 -1.50000
AFIX 0
C24 1 0.511057 0.614588 0.060476 11.00000 0.04667 0.05258 =
0.02598 -0.01382 -0.00150 -0.01615
C35 1 0.861294 0.827869 0.025892 11.00000 0.04830 0.04445 =
0.02106 -0.00493 0.00524 -0.02138
C26 1 0.818936 0.541707 -0.196723 11.00000 0.07440 0.07669 =
0.04273 -0.02985 0.01944 -0.03582
AFIX 137
H26A 2 0.752535 0.517363 -0.212664 11.00000 -1.50000
H26B 2 0.886862 0.497818 -0.207691 11.00000 -1.50000
H26C 2 0.818079 0.609734 -0.236760 11.00000 -1.50000
AFIX 0
C36 1 0.937215 0.893653 -0.034919 11.00000 0.09793 0.06355 =
0.05919 -0.03205 0.04586 -0.05386
AFIX 137
H36A 2 0.898284 0.963264 -0.053281 11.00000 -1.50000
H36B 2 0.955513 0.871403 -0.092077 11.00000 -1.50000
H36C 2 1.006527 0.888470 0.001611 11.00000 -1.50000
AFIX 0
HKLF 4
REM gkl-aa-pap-pybbpq-3-1_mo_a.res in P-1
REM R1 = 0.0438 for 6451 Fo > 4sig(Fo) and 0.0582 for all 7823 data
REM 556 parameters refined using 0 restraints
END
WGHT 0.0405 2.6351
REM Highest difference peak 0.741, deepest hole -0.759, 1-sigma level 0.135
Q1 1 0.7826 0.6751 -0.2033 11.00000 0.05 0.74
Q2 1 0.7184 0.7832 0.4037 11.00000 0.05 0.69
Q3 1 0.7233 0.7994 0.2880 11.00000 0.05 0.67
Q4 1 0.7976 0.8135 -0.0403 11.00000 0.05 0.65
Q5 1 0.8058 0.6899 0.0916 11.00000 0.05 0.65
Q6 1 0.7625 0.9438 0.3813 11.00000 0.05 0.57
Q7 1 0.6958 0.7617 0.5503 11.00000 0.05 0.57
Q8 1 0.8165 0.7592 0.2555 11.00000 0.05 0.57
Q9 1 0.7170 0.6510 0.1222 11.00000 0.05 0.55
Q10 1 0.8054 0.8410 0.2500 11.00000 0.05 0.55
Q11 1 0.7981 0.7744 0.2756 11.00000 0.05 0.54
Q12 1 1.0210 0.9385 0.5014 11.00000 0.05 0.53
Q13 1 0.6866 0.6539 0.2315 11.00000 0.05 0.53
Q14 1 0.6423 0.7662 0.7350 11.00000 0.05 0.52
Q15 1 0.8274 0.9063 0.4206 11.00000 0.05 0.52
Q16 1 0.7668 0.6501 -0.0205 11.00000 0.05 0.52
Q17 1 0.6923 0.6635 -0.1301 11.00000 0.05 0.50
Q18 1 1.1484 0.7006 0.3986 11.00000 0.05 0.49
Q19 1 0.7191 0.5179 -0.1170 11.00000 0.05 0.47
Q20 1 0.6491 0.6414 0.3699 11.00000 0.05 0.47
;
_shelx_res_checksum 94035
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.803
_oxdiff_exptl_absorpt_empirical_full_min 0.710
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.70509(3) 0.77990(3) 0.47590(3) 0.02205(11) Uani 1 1 d . . . . .
Ru2 Ru 0.67503(3) 0.64371(3) 0.30615(3) 0.02231(11) Uani 1 1 d . . . . .
Ru3 Ru 0.74491(3) 0.80335(3) 0.21451(3) 0.02224(11) Uani 1 1 d . . . . .
Ru4 Ru 0.74210(4) 0.65367(3) 0.05228(3) 0.02759(12) Uani 1 1 d . . . . .
O14 O 0.6259(3) 0.5215(3) 0.2797(2) 0.0307(8) Uani 1 1 d . . . . .
O16 O 0.7644(3) 0.9388(3) 0.2326(2) 0.0274(8) Uani 1 1 d . . . . .
O13 O 0.8322(3) 0.5683(3) 0.3544(2) 0.0282(8) Uani 1 1 d . . . . .
O10 O 0.6759(3) 0.9320(2) 0.4231(2) 0.0254(8) Uani 1 1 d . . . . .
O4 O 0.6210(3) 0.5794(3) 0.4394(2) 0.0257(8) Uani 1 1 d . . . . .
O9 O 0.5394(3) 0.7685(3) 0.4852(2) 0.0267(8) Uani 1 1 d . . . . .
O20 O 0.8480(3) 0.5211(3) 0.1175(3) 0.0347(9) Uani 1 1 d . . . . .
O3 O 0.7307(3) 0.6242(3) 0.5429(2) 0.0262(8) Uani 1 1 d . . . . .
O5 O 0.5115(3) 0.7236(3) 0.2614(2) 0.0278(8) Uani 1 1 d . . . . .
O12 O 0.8728(3) 0.7931(3) 0.4693(2) 0.0269(8) Uani 1 1 d . . . . .
O6 O 0.5749(3) 0.8648(3) 0.1784(2) 0.0281(8) Uani 1 1 d . . . . .
O2 O 0.7223(3) 0.6855(2) 0.1735(2) 0.0247(8) Uani 1 1 d . . . . .
O1 O 0.7066(3) 0.7580(2) 0.3500(2) 0.0212(7) Uani 1 1 d . . . . .
O18 O 0.6160(3) 0.5728(3) 0.0752(2) 0.0343(9) Uani 1 1 d . . . . .
O7 O 0.7940(3) 0.8696(3) 0.0783(2) 0.0300(8) Uani 1 1 d . . . . .
O17 O 0.6417(3) 0.7833(3) -0.0187(2) 0.0363(9) Uani 1 1 d . . . . .
O11 O 0.7006(3) 0.7970(3) 0.6110(2) 0.0269(8) Uani 1 1 d . . . . .
O19 O 0.7661(3) 0.6268(3) -0.0774(2) 0.0367(9) Uani 1 1 d . . . . .
O15 O 0.9110(3) 0.7436(3) 0.2432(2) 0.0286(8) Uani 1 1 d . . . . .
O8 O 0.8726(3) 0.7375(3) 0.0208(2) 0.0341(9) Uani 1 1 d . . . . .
C19 C 0.8620(5) 0.9628(4) 0.2405(4) 0.0317(12) Uani 1 1 d . . . . .
C13 C 0.7979(5) 0.4074(4) 0.3463(4) 0.0397(14) Uani 1 1 d . . . . .
H13 H 0.830543 0.338576 0.363662 0.048 Uiso 1 1 calc R . . . .
C12 C 0.8641(5) 0.4726(4) 0.3665(4) 0.0355(13) Uani 1 1 d . . . . .
C5 C 0.5735(5) 1.0922(4) 0.3481(4) 0.0343(13) Uani 1 1 d . . . . .
H5A H 0.629497 1.115851 0.380248 0.051 Uiso 1 1 calc GR . . . .
H5B H 0.498669 1.129527 0.353650 0.051 Uiso 1 1 calc GR . . . .
H5C H 0.590398 1.102479 0.280916 0.051 Uiso 1 1 calc GR . . . .
C4 C 0.5763(4) 0.9819(4) 0.3940(3) 0.0265(11) Uani 1 1 d . . . . .
C31 C 0.6698(4) 0.5671(4) 0.5209(3) 0.0224(11) Uani 1 1 d . . . . .
C29 C 0.8819(5) 0.4510(4) 0.0771(4) 0.0356(13) Uani 1 1 d . . . . .
C11 C 0.9852(5) 0.4340(4) 0.4056(4) 0.0443(16) Uani 1 1 d . . . . .
H11A H 1.027154 0.489284 0.391263 0.066 Uiso 1 1 calc GR . . . .
H11B H 1.020526 0.382318 0.375954 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.985298 0.405533 0.474489 0.066 Uiso 1 1 calc GR . . . .
C33 C 0.4966(5) 0.8146(4) 0.2088(4) 0.0313(12) Uani 1 1 d . . . . .
C14 C 0.6885(5) 0.4318(4) 0.3033(4) 0.0369(14) Uani 1 1 d . . . . .
C18 C 0.9684(5) 0.8992(4) 0.2464(4) 0.0355(13) Uani 1 1 d . . . . .
H18 H 1.032938 0.929045 0.246316 0.043 Uiso 1 1 calc R . . . .
C2 C 0.4606(4) 0.8434(4) 0.4445(4) 0.0279(12) Uani 1 1 d . . . . .
C28 C 0.8691(5) 0.4586(5) -0.0215(4) 0.0418(15) Uani 1 1 d . . . . .
H28 H 0.898495 0.400798 -0.041240 0.050 Uiso 1 1 calc R . . . .
C20 C 0.8577(5) 1.0692(4) 0.2476(4) 0.0432(15) Uani 1 1 d . . . . .
H20A H 0.812238 1.116299 0.194036 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.933987 1.083971 0.246132 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.824083 1.075794 0.307324 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.9420(5) 0.3519(4) 0.1428(4) 0.0464(16) Uani 1 1 d . . . . .
H30A H 0.967278 0.363222 0.201848 0.070 Uiso 1 1 calc GR . . . .
H30B H 1.006920 0.324932 0.111277 0.070 Uiso 1 1 calc GR . . . .
H30C H 0.890099 0.304187 0.157404 0.070 Uiso 1 1 calc GR . . . .
C1 C 0.3443(4) 0.8161(5) 0.4466(4) 0.0394(14) Uani 1 1 d . . . . .
H1A H 0.337569 0.779921 0.398960 0.059 Uiso 1 1 calc GR . . . .
H1B H 0.287485 0.877188 0.432454 0.059 Uiso 1 1 calc GR . . . .
H1C H 0.332901 0.773725 0.509746 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.6338(6) 0.3519(5) 0.2778(5) 0.0593(19) Uani 1 1 d . . . . .
H15A H 0.563349 0.346970 0.310844 0.089 Uiso 1 1 calc GR . . . .
H15B H 0.684678 0.287383 0.297251 0.089 Uiso 1 1 calc GR . . . .
H15C H 0.618265 0.370243 0.209090 0.089 Uiso 1 1 calc GR . . . .
C10 C 1.0394(5) 0.8526(5) 0.4949(4) 0.0416(14) Uani 1 1 d . . . . .
H10A H 1.082619 0.794963 0.477634 0.062 Uiso 1 1 calc GR . . . .
H10B H 1.078447 0.865144 0.547688 0.062 Uiso 1 1 calc GR . . . .
H10C H 1.031628 0.911546 0.440100 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.5329(5) 0.7934(5) -0.0268(4) 0.0398(14) Uani 1 1 d . . . . .
C32 C 0.6520(5) 0.4754(4) 0.5985(4) 0.0397(14) Uani 1 1 d . . . . .
H32A H 0.571849 0.479834 0.611088 0.060 Uiso 1 1 calc GR . . . .
H32B H 0.693942 0.472100 0.656572 0.060 Uiso 1 1 calc GR . . . .
H32C H 0.678647 0.415175 0.577776 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.9231(4) 0.8310(4) 0.5249(4) 0.0305(12) Uani 1 1 d . . . . .
C17 C 0.9875(4) 0.7953(4) 0.2523(4) 0.0313(12) Uani 1 1 d . . . . .
C34 C 0.3759(4) 0.8675(5) 0.1789(4) 0.0402(14) Uani 1 1 d . . . . .
H34A H 0.329266 0.817918 0.176428 0.060 Uiso 1 1 calc GR . . . .
H34B H 0.374809 0.914844 0.116025 0.060 Uiso 1 1 calc GR . . . .
H34C H 0.346371 0.903534 0.225072 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.8179(5) 0.5420(5) -0.0917(4) 0.0394(14) Uani 1 1 d . . . . .
C3 C 0.4755(4) 0.9425(4) 0.4005(4) 0.0314(12) Uani 1 1 d . . . . .
H3 H 0.410070 0.988107 0.371819 0.038 Uiso 1 1 calc R . . . .
C21 C 0.4738(6) 0.8986(5) -0.0784(4) 0.0521(17) Uani 1 1 d . . . . .
H21A H 0.486657 0.945231 -0.042248 0.078 Uiso 1 1 calc GR . . . .
H21B H 0.393047 0.899394 -0.084313 0.078 Uiso 1 1 calc GR . . . .
H21C H 0.503750 0.918815 -0.141781 0.078 Uiso 1 1 calc GR . . . .
C23 C 0.4697(5) 0.7172(5) 0.0119(4) 0.0437(15) Uani 1 1 d . . . . .
H23 H 0.390415 0.736504 0.004821 0.052 Uiso 1 1 calc R . . . .
C7 C 0.7762(4) 0.8289(4) 0.6507(4) 0.0295(12) Uani 1 1 d . . . . .
C25 C 0.4279(6) 0.5465(6) 0.1004(5) 0.0573(18) Uani 1 1 d . . . . .
H25A H 0.454980 0.480001 0.091900 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.354771 0.574160 0.066928 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.420070 0.541393 0.168239 0.086 Uiso 1 1 calc GR . . . .
C8 C 0.8785(5) 0.8503(4) 0.6102(4) 0.0346(13) Uani 1 1 d . . . . .
H8 H 0.922436 0.880954 0.643355 0.042 Uiso 1 1 calc R . . . .
C16 C 1.1067(5) 0.7336(5) 0.2706(5) 0.0585(19) Uani 1 1 d . . . . .
H16A H 1.107572 0.675317 0.325180 0.088 Uiso 1 1 calc GR . . . .
H16B H 1.158571 0.774893 0.283822 0.088 Uiso 1 1 calc GR . . . .
H16C H 1.130138 0.711311 0.214310 0.088 Uiso 1 1 calc GR . . . .
C6 C 0.7514(5) 0.8430(5) 0.7496(4) 0.0439(15) Uani 1 1 d . . . . .
H6A H 0.670036 0.859569 0.755362 0.066 Uiso 1 1 calc GR . . . .
H6B H 0.786799 0.897378 0.758680 0.066 Uiso 1 1 calc GR . . . .
H6C H 0.781402 0.781076 0.798004 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.5111(5) 0.6146(5) 0.0605(4) 0.0402(14) Uani 1 1 d . . . . .
C35 C 0.8613(5) 0.8279(5) 0.0259(4) 0.0371(14) Uani 1 1 d . . . . .
C26 C 0.8189(6) 0.5417(6) -0.1967(4) 0.0593(19) Uani 1 1 d . . . . .
H26A H 0.752535 0.517363 -0.212664 0.089 Uiso 1 1 calc GR . . . .
H26B H 0.886862 0.497818 -0.207691 0.089 Uiso 1 1 calc GR . . . .
H26C H 0.818079 0.609734 -0.236760 0.089 Uiso 1 1 calc GR . . . .
C36 C 0.9372(7) 0.8937(6) -0.0349(5) 0.066(2) Uani 1 1 d . . . . .
H36A H 0.898284 0.963264 -0.053281 0.099 Uiso 1 1 calc GR . . . .
H36B H 0.955513 0.871403 -0.092077 0.099 Uiso 1 1 calc GR . . . .
H36C H 1.006527 0.888470 0.001611 0.099 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0226(2) 0.0206(2) 0.0228(2) -0.00610(17) 0.00044(16) -0.00292(17)
Ru2 0.0269(2) 0.0182(2) 0.0215(2) -0.00406(17) 0.00123(16) -0.00544(17)
Ru3 0.0256(2) 0.0187(2) 0.0223(2) -0.00472(17) 0.00237(16) -0.00499(17)
Ru4 0.0367(3) 0.0249(2) 0.0229(2) -0.00736(18) 0.00324(18) -0.00896(19)
O14 0.044(2) 0.022(2) 0.028(2) -0.0047(16) 0.0021(16) -0.0137(17)
O16 0.031(2) 0.0230(19) 0.030(2) -0.0084(16) 0.0043(15) -0.0089(16)
O13 0.031(2) 0.022(2) 0.0272(19) -0.0026(15) 0.0007(15) 0.0013(15)
O10 0.0262(19) 0.0233(19) 0.0261(19) -0.0050(15) 0.0023(15) -0.0049(15)
O4 0.0298(19) 0.026(2) 0.0198(18) -0.0024(15) 0.0015(15) -0.0082(15)
O9 0.0237(18) 0.025(2) 0.0308(19) -0.0065(16) 0.0049(15) -0.0032(15)
O20 0.041(2) 0.028(2) 0.034(2) -0.0106(17) 0.0045(17) -0.0012(17)
O3 0.0258(19) 0.0231(19) 0.0273(19) -0.0032(15) -0.0027(14) -0.0032(15)
O5 0.0237(19) 0.031(2) 0.0279(19) -0.0068(17) -0.0039(15) -0.0043(16)
O12 0.0241(19) 0.028(2) 0.0280(19) -0.0057(16) -0.0024(15) -0.0055(15)
O6 0.0238(19) 0.023(2) 0.033(2) -0.0027(16) -0.0008(15) -0.0008(15)
O2 0.0323(19) 0.0196(18) 0.0208(18) -0.0039(14) 0.0019(14) -0.0031(15)
O1 0.0226(17) 0.0183(18) 0.0230(18) -0.0061(14) 0.0028(14) -0.0042(14)
O18 0.047(2) 0.032(2) 0.028(2) -0.0085(17) 0.0041(17) -0.0169(18)
O7 0.043(2) 0.024(2) 0.0234(19) -0.0048(16) 0.0058(16) -0.0106(17)
O17 0.046(2) 0.031(2) 0.031(2) -0.0054(17) -0.0039(17) -0.0066(18)
O11 0.0304(19) 0.030(2) 0.0209(18) -0.0061(16) 0.0010(15) -0.0066(16)
O19 0.055(2) 0.033(2) 0.026(2) -0.0104(17) 0.0084(17) -0.0148(19)
O15 0.0235(19) 0.028(2) 0.034(2) -0.0095(17) 0.0032(15) -0.0034(16)
O8 0.043(2) 0.033(2) 0.031(2) -0.0116(17) 0.0101(17) -0.0152(18)
C19 0.042(3) 0.028(3) 0.028(3) -0.008(2) 0.008(2) -0.010(3)
C13 0.053(4) 0.018(3) 0.043(3) -0.003(3) 0.003(3) 0.001(3)
C12 0.046(3) 0.030(3) 0.025(3) -0.004(2) 0.003(2) 0.003(3)
C5 0.037(3) 0.028(3) 0.037(3) -0.011(3) 0.004(2) 0.001(2)
C4 0.028(3) 0.027(3) 0.023(3) -0.007(2) 0.002(2) -0.001(2)
C31 0.023(3) 0.018(3) 0.026(3) -0.006(2) 0.004(2) -0.002(2)
C29 0.034(3) 0.033(3) 0.043(3) -0.014(3) 0.007(3) -0.007(3)
C11 0.045(4) 0.031(3) 0.047(4) -0.004(3) 0.000(3) 0.011(3)
C33 0.033(3) 0.034(3) 0.026(3) -0.008(3) -0.001(2) -0.002(3)
C14 0.058(4) 0.023(3) 0.029(3) -0.003(2) 0.008(3) -0.012(3)
C18 0.033(3) 0.038(3) 0.042(3) -0.015(3) 0.008(3) -0.019(3)
C2 0.020(3) 0.038(3) 0.026(3) -0.011(2) 0.002(2) -0.004(2)
C28 0.043(4) 0.038(4) 0.049(4) -0.023(3) 0.007(3) -0.005(3)
C20 0.045(4) 0.036(4) 0.058(4) -0.022(3) 0.008(3) -0.017(3)
C30 0.048(4) 0.038(4) 0.051(4) -0.011(3) 0.007(3) -0.004(3)
C1 0.028(3) 0.040(4) 0.050(4) -0.008(3) 0.004(3) -0.009(3)
C15 0.097(6) 0.026(3) 0.061(4) -0.012(3) -0.006(4) -0.025(4)
C10 0.035(3) 0.047(4) 0.041(3) -0.005(3) -0.004(3) -0.013(3)
C22 0.048(4) 0.040(4) 0.029(3) -0.010(3) -0.003(3) -0.003(3)
C32 0.048(4) 0.034(3) 0.033(3) 0.002(3) -0.003(3) -0.014(3)
C9 0.026(3) 0.030(3) 0.032(3) -0.002(2) -0.010(2) -0.004(2)
C17 0.027(3) 0.036(3) 0.033(3) -0.010(3) 0.005(2) -0.008(2)
C34 0.023(3) 0.053(4) 0.041(3) -0.008(3) -0.005(2) -0.003(3)
C27 0.044(4) 0.047(4) 0.038(3) -0.021(3) 0.013(3) -0.024(3)
C3 0.029(3) 0.025(3) 0.036(3) -0.006(2) -0.005(2) 0.002(2)
C21 0.059(4) 0.053(4) 0.035(3) -0.008(3) -0.008(3) 0.008(3)
C23 0.036(3) 0.052(4) 0.041(3) -0.008(3) -0.006(3) -0.009(3)
C7 0.036(3) 0.023(3) 0.025(3) -0.005(2) -0.007(2) 0.004(2)
C25 0.051(4) 0.072(5) 0.056(4) -0.016(4) 0.002(3) -0.031(4)
C8 0.041(3) 0.035(3) 0.032(3) -0.012(3) -0.007(2) -0.013(3)
C16 0.027(3) 0.057(5) 0.090(5) -0.018(4) -0.001(3) -0.006(3)
C6 0.061(4) 0.041(4) 0.028(3) -0.010(3) -0.003(3) -0.004(3)
C24 0.047(4) 0.053(4) 0.026(3) -0.014(3) -0.002(3) -0.016(3)
C35 0.048(4) 0.044(4) 0.021(3) -0.005(3) 0.005(3) -0.021(3)
C26 0.074(5) 0.077(5) 0.043(4) -0.030(4) 0.019(3) -0.036(4)
C36 0.098(6) 0.064(5) 0.059(4) -0.032(4) 0.046(4) -0.054(4)
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'
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
O10 Ru1 O3 174.70(12) . . ?
O10 Ru1 O12 84.67(13) . . ?
O10 Ru1 O11 89.19(13) . . ?
O9 Ru1 O10 94.87(13) . . ?
O9 Ru1 O3 83.62(13) . . ?
O9 Ru1 O12 178.55(13) . . ?
O9 Ru1 O11 88.03(13) . . ?
O12 Ru1 O3 96.71(13) . . ?
O1 Ru1 O10 93.08(13) . . ?
O1 Ru1 O9 90.41(13) . . ?
O1 Ru1 O3 92.02(13) . . ?
O1 Ru1 O12 90.98(13) . . ?
O1 Ru1 O11 177.36(13) . . ?
O11 Ru1 O3 85.68(13) . . ?
O11 Ru1 O12 90.59(13) . . ?
O14 Ru2 Ru3 138.87(10) . . ?
O14 Ru2 O4 80.82(13) . . ?
O14 Ru2 O5 87.94(14) . . ?
O13 Ru2 Ru3 93.92(10) . . ?
O13 Ru2 O14 93.45(14) . . ?
O13 Ru2 O4 87.01(13) . . ?
O13 Ru2 O5 177.65(13) . . ?
O4 Ru2 Ru3 139.96(9) . . ?
O4 Ru2 O5 91.34(13) . . ?
O5 Ru2 Ru3 86.26(10) . . ?
O2 Ru2 Ru3 49.35(10) . . ?
O2 Ru2 O14 89.92(13) . . ?
O2 Ru2 O13 92.61(13) . . ?
O2 Ru2 O4 170.69(13) . . ?
O2 Ru2 O5 89.28(13) . . ?
O2 Ru2 O1 99.05(13) . . ?
O1 Ru2 Ru3 49.79(9) . . ?
O1 Ru2 O14 170.52(13) . . ?
O1 Ru2 O13 89.20(13) . . ?
O1 Ru2 O4 90.24(13) . . ?
O1 Ru2 O5 89.13(13) . . ?
O16 Ru3 Ru2 139.25(9) . . ?
O16 Ru3 O6 87.71(14) . . ?
O16 Ru3 O7 80.91(13) . . ?
O6 Ru3 Ru2 86.13(10) . . ?
O2 Ru3 Ru2 49.54(9) . . ?
O2 Ru3 O16 170.09(13) . . ?
O2 Ru3 O6 88.66(13) . . ?
O2 Ru3 O1 99.03(13) . . ?
O2 Ru3 O7 90.02(13) . . ?
O2 Ru3 O15 90.03(14) . . ?
O1 Ru3 Ru2 49.59(9) . . ?
O1 Ru3 O16 90.17(13) . . ?
O1 Ru3 O6 89.58(13) . . ?
O1 Ru3 O7 170.82(13) . . ?
O1 Ru3 O15 92.86(13) . . ?
O7 Ru3 Ru2 139.52(10) . . ?
O7 Ru3 O6 92.19(14) . . ?
O15 Ru3 Ru2 94.74(10) . . ?
O15 Ru3 O16 93.21(14) . . ?
O15 Ru3 O6 177.39(13) . . ?
O15 Ru3 O7 85.55(14) . . ?
O20 Ru4 O8 94.39(15) . . ?
O2 Ru4 O20 90.50(13) . . ?
O2 Ru4 O18 92.17(14) . . ?
O2 Ru4 O17 92.44(14) . . ?
O2 Ru4 O19 177.09(14) . . ?
O2 Ru4 O8 90.80(14) . . ?
O18 Ru4 O20 86.31(15) . . ?
O18 Ru4 O17 94.61(16) . . ?
O18 Ru4 O19 90.43(14) . . ?
O18 Ru4 O8 176.94(13) . . ?
O17 Ru4 O20 176.88(14) . . ?
O17 Ru4 O19 86.04(15) . . ?
O17 Ru4 O8 84.53(15) . . ?
O19 Ru4 O20 90.97(15) . . ?
O19 Ru4 O8 86.59(14) . . ?
C14 O14 Ru2 123.0(4) . . ?
C19 O16 Ru3 122.9(3) . . ?
C12 O13 Ru2 123.8(4) . . ?
C4 O10 Ru1 121.6(3) . . ?
C31 O4 Ru2 127.9(3) . . ?
C2 O9 Ru1 121.6(3) . . ?
C29 O20 Ru4 124.1(4) . . ?
C31 O3 Ru1 121.8(3) . . ?
C33 O5 Ru2 120.6(3) . . ?
C9 O12 Ru1 124.2(3) . . ?
C33 O6 Ru3 121.5(3) . . ?
Ru3 O2 Ru2 81.11(12) . . ?
Ru4 O2 Ru2 147.02(19) . . ?
Ru4 O2 Ru3 131.84(17) . . ?
Ru1 O1 Ru2 131.24(17) . . ?
Ru1 O1 Ru3 147.83(18) . . ?
Ru2 O1 Ru3 80.61(11) . . ?
C24 O18 Ru4 122.2(4) . . ?
C35 O7 Ru3 127.3(3) . . ?
C22 O17 Ru4 123.3(4) . . ?
C7 O11 Ru1 125.3(3) . . ?
C27 O19 Ru4 125.2(4) . . ?
C17 O15 Ru3 123.8(3) . . ?
C35 O8 Ru4 122.4(3) . . ?
O16 C19 C18 126.6(5) . . ?
O16 C19 C20 114.5(5) . . ?
C18 C19 C20 118.9(5) . . ?
C12 C13 C14 128.0(5) . . ?
O13 C12 C13 125.6(5) . . ?
O13 C12 C11 113.5(5) . . ?
C13 C12 C11 120.9(5) . . ?
O10 C4 C5 113.9(5) . . ?
O10 C4 C3 126.4(5) . . ?
C3 C4 C5 119.7(5) . . ?
O4 C31 C32 116.0(5) . . ?
O3 C31 O4 126.8(5) . . ?
O3 C31 C32 117.2(4) . . ?
O20 C29 C28 125.9(5) . . ?
O20 C29 C30 115.6(5) . . ?
C28 C29 C30 118.4(5) . . ?
O5 C33 C34 117.7(5) . . ?
O6 C33 O5 125.5(5) . . ?
O6 C33 C34 116.8(5) . . ?
O14 C14 C13 125.5(5) . . ?
O14 C14 C15 113.8(5) . . ?
C13 C14 C15 120.7(5) . . ?
C17 C18 C19 126.4(5) . . ?
O9 C2 C1 113.8(5) . . ?
O9 C2 C3 126.2(5) . . ?
C3 C2 C1 120.1(5) . . ?
C27 C28 C29 126.7(5) . . ?
O17 C22 C21 114.4(6) . . ?
O17 C22 C23 125.1(6) . . ?
C23 C22 C21 120.4(6) . . ?
O12 C9 C10 115.1(5) . . ?
O12 C9 C8 124.7(5) . . ?
C8 C9 C10 120.2(5) . . ?
O15 C17 C18 125.9(5) . . ?
O15 C17 C16 113.7(5) . . ?
C18 C17 C16 120.4(5) . . ?
O19 C27 C28 125.5(5) . . ?
O19 C27 C26 113.7(6) . . ?
C28 C27 C26 120.7(6) . . ?
C2 C3 C4 127.8(5) . . ?
C22 C23 C24 127.8(6) . . ?
O11 C7 C8 125.0(5) . . ?
O11 C7 C6 116.3(5) . . ?
C8 C7 C6 118.6(5) . . ?
C7 C8 C9 127.1(5) . . ?
O18 C24 C23 125.7(6) . . ?
O18 C24 C25 115.2(6) . . ?
C23 C24 C25 119.1(6) . . ?
O7 C35 C36 115.8(5) . . ?
O8 C35 O7 127.2(5) . . ?
O8 C35 C36 117.0(5) . . ?
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 O10 2.004(3) . ?
Ru1 O9 1.998(3) . ?
Ru1 O3 2.078(3) . ?
Ru1 O12 2.027(3) . ?
Ru1 O1 1.906(3) . ?
Ru1 O11 2.011(3) . ?
Ru2 Ru3 2.5187(6) . ?
Ru2 O14 2.007(3) . ?
Ru2 O13 2.000(3) . ?
Ru2 O4 2.028(3) . ?
Ru2 O5 2.072(3) . ?
Ru2 O2 1.940(3) . ?
Ru2 O1 1.944(3) . ?
Ru3 O16 2.011(3) . ?
Ru3 O6 2.060(3) . ?
Ru3 O2 1.934(3) . ?
Ru3 O1 1.950(3) . ?
Ru3 O7 2.048(3) . ?
Ru3 O15 2.000(3) . ?
Ru4 O20 2.029(4) . ?
Ru4 O2 1.907(3) . ?
Ru4 O18 1.992(4) . ?
Ru4 O17 1.993(4) . ?
Ru4 O19 1.999(3) . ?
Ru4 O8 2.066(4) . ?
O14 C14 1.291(6) . ?
O16 C19 1.271(6) . ?
O13 C12 1.277(6) . ?
O10 C4 1.272(6) . ?
O4 C31 1.265(6) . ?
O9 C2 1.280(6) . ?
O20 C29 1.265(6) . ?
O3 C31 1.258(6) . ?
O5 C33 1.265(6) . ?
O12 C9 1.267(6) . ?
O6 C33 1.260(6) . ?
O18 C24 1.272(7) . ?
O7 C35 1.263(6) . ?
O17 C22 1.276(7) . ?
O11 C7 1.266(6) . ?
O19 C27 1.293(7) . ?
O15 C17 1.275(6) . ?
O8 C35 1.256(7) . ?
C19 C18 1.397(7) . ?
C19 C20 1.496(7) . ?
C13 C12 1.379(8) . ?
C13 C14 1.388(8) . ?
C12 C11 1.499(7) . ?
C5 C4 1.485(7) . ?
C4 C3 1.389(7) . ?
C31 C32 1.491(7) . ?
C29 C28 1.395(8) . ?
C29 C30 1.502(8) . ?
C33 C34 1.499(7) . ?
C14 C15 1.498(8) . ?
C18 C17 1.395(7) . ?
C2 C1 1.490(7) . ?
C2 C3 1.388(7) . ?
C28 C27 1.363(8) . ?
C10 C9 1.496(7) . ?
C22 C21 1.494(8) . ?
C22 C23 1.390(8) . ?
C9 C8 1.400(7) . ?
C17 C16 1.505(7) . ?
C27 C26 1.506(8) . ?
C23 C24 1.405(8) . ?
C7 C8 1.383(7) . ?
C7 C6 1.502(7) . ?
C25 C24 1.487(8) . ?
C35 C36 1.497(8) . ?