#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:06:56 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125653.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_7125653
loop_
_publ_author_name
'Fink, Daniel'
'Orth, Nicole'
'Linseis, Michael'
'Ivanović-Burmazović, Ivana'
'Winter, Rainer F.'
_publ_section_title
;
 Ring size matters: supramolecular isomerism in self-assembled
 redox-active tetra- and hexaruthenium macrocycles.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1062
_journal_page_last               1065
_journal_paper_doi               10.1039/c9cc09307a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C104 H184 O14 P8 Ru4 S2, 5(C6 H6)'
_chemical_formula_sum            'C134 H214 O14 P8 Ru4 S2'
_chemical_formula_weight         2765.20
_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             2018-04-20
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2019-10-27 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                102.732(6)
_cell_angle_beta                 98.198(6)
_cell_angle_gamma                101.465(6)
_cell_formula_units_Z            1
_cell_length_a                   11.9389(9)
_cell_length_b                   17.3830(15)
_cell_length_c                   18.6230(15)
_cell_measurement_reflns_used    22812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      1.80
_cell_volume                     3623.7(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_unetI/netI     0.1730
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52347
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.858
_diffrn_reflns_theta_min         1.774
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_correction_T_min  0.8579
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         15420
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0595
_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/[σ²(Fo²)+(0.0094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8546
_reflns_number_total             15420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09307a2.cif
_cod_data_source_block           pdf33
_cod_depositor_comments
'Adding full bibliography for 7125652--7125653.cif.'
_cod_database_code               7125653
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Restrained distances
 C57-C58 = C58-C53 = C53-C54 = C54-C55 = C55-C56 = C56-C57
 1.39 with sigma of 0.005
 C59-C60 = C60-C61
 1.39 with sigma of 0.005
3.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C23(H23), C29(H29), C26(H26), C32(H32), C41(H41),
 C35(H35), C38(H38), C44(H44), C47(H47), C50(H50)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C11(H11), C12(H12), C5(H5), C6(H6), C8(H8), C56(H56),
 C57(H57), C58(H58), C53(H53), C54(H54), C55(H55), C61(H61), C60(H60), C59(H59),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C37(H37A,H37B,
 H37C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ru1 Ru 0.72565(4) 0.79590(2) 0.85043(2) 0.02005(11) Uani 1 1 d .
Ru2 Ru 0.43209(4) 0.22961(2) 0.72065(2) 0.01801(11) Uani 1 1 d .
O1 O 0.6784(3) 0.6623(2) 0.81420(17) 0.0257(9) Uani 1 1 d .
O2 O 0.7224(3) 0.71884(19) 0.93552(17) 0.0260(8) Uani 1 1 d .
O3 O 0.6200(3) 0.51053(18) 0.83835(16) 0.0206(7) Uani 1 1 d .
O4 O 0.5197(3) 0.35965(19) 0.74422(17) 0.0225(8) Uani 1 1 d .
O5 O 0.5118(3) 0.30489(19) 0.84003(17) 0.0227(8) Uani 1 1 d .
O6 O 0.7793(3) 0.9717(2) 0.92616(19) 0.0326(9) Uani 1 1 d .
O7 O 0.3345(3) 0.0640(2) 0.73493(19) 0.0317(9) Uani 1 1 d .
P1 P 0.52206(13) 0.79178(8) 0.84764(7) 0.0249(3) Uani 1 1 d .
P2 P 0.92752(14) 0.79156(9) 0.85329(7) 0.0277(3) Uani 1 1 d .
P3 P 0.25346(13) 0.27136(9) 0.73418(7) 0.0266(3) Uani 1 1 d .
P4 P 0.61448(13) 0.19768(8) 0.70745(7) 0.0208(3) Uani 1 1 d .
S1 S 0.67289(12) 0.83425(7) 0.57460(6) 0.0228(3) Uani 1 1 d .
C1 C 0.7167(5) 0.8235(3) 0.7506(3) 0.0251(12) Uani 1 1 d .
H1 H 0.679610 0.778738 0.708914 0.030 Uiso 1 1 calc R
C2 C 0.7536(4) 0.8936(3) 0.7319(3) 0.0217(11) Uani 1 1 d .
H2 H 0.783708 0.940916 0.772176 0.026 Uiso 1 1 calc R
C3 C 0.7521(4) 0.9044(3) 0.6567(2) 0.0209(11) Uani 1 1 d .
C4 C 0.8127(4) 0.9723(3) 0.6401(3) 0.0229(11) Uani 1 1 d .
H4 H 0.860936 1.018037 0.677193 0.027 Uiso 1 1 calc R
C11 C 0.6529(5) 0.5547(3) 0.9634(3) 0.0352(14) Uani 1 1 d .
H11 H 0.675131 0.589567 1.012728 0.042 Uiso 1 1 calc R
C10 C 0.6569(5) 0.5768(3) 0.8976(3) 0.0249(12) Uani 1 1 d .
C9 C 0.6888(5) 0.6557(3) 0.8814(3) 0.0241(12) Uani 1 1 d .
C12 C 0.6092(5) 0.4698(3) 0.9432(3) 0.0316(13) Uani 1 1 d .
H12 H 0.594972 0.436272 0.976493 0.038 Uiso 1 1 calc R
C13 C 0.5913(4) 0.4454(3) 0.8681(3) 0.0221(11) Uani 1 1 d .
C14 C 0.5392(4) 0.3661(3) 0.8151(3) 0.0225(11) Uani 1 1 d .
C15 C 0.7603(5) 0.9030(3) 0.8963(2) 0.0234(12) Uani 1 1 d .
C17 C 0.4732(6) 0.8778(4) 0.8164(3) 0.0434(16) Uani 1 1 d .
H17 H 0.544907 0.923222 0.830993 0.052 Uiso 1 1 calc R
C18 C 0.4414(6) 0.8609(4) 0.7310(3) 0.0432(16) Uani 1 1 d .
H18A H 0.372042 0.815893 0.711854 0.052 Uiso 1 1 calc GR
H18B H 0.506511 0.846352 0.708885 0.052 Uiso 1 1 calc GR
H18C H 0.425371 0.909559 0.717481 0.052 Uiso 1 1 calc GR
C19 C 0.3865(8) 0.9127(5) 0.8517(4) 0.079(3) Uani 1 1 d .
H19A H 0.375810 0.959927 0.833461 0.094 Uiso 1 1 calc GR
H19B H 0.413382 0.929458 0.906333 0.094 Uiso 1 1 calc GR
H19C H 0.312267 0.871900 0.839151 0.094 Uiso 1 1 calc GR
C20 C 0.4221(5) 0.6944(3) 0.7908(3) 0.0316(13) Uani 1 1 d .
H20 H 0.439421 0.653159 0.817834 0.038 Uiso 1 1 calc R
C21 C 0.4447(5) 0.6635(3) 0.7117(3) 0.0388(14) Uani 1 1 d .
H21A H 0.526893 0.662252 0.714789 0.047 Uiso 1 1 calc GR
H21B H 0.425873 0.699863 0.680792 0.047 Uiso 1 1 calc GR
H21C H 0.395675 0.608652 0.688928 0.047 Uiso 1 1 calc GR
C22 C 0.2928(5) 0.6898(4) 0.7886(3) 0.0453(15) Uani 1 1 d .
H22A H 0.247923 0.634129 0.764350 0.054 Uiso 1 1 calc GR
H22B H 0.267950 0.726695 0.760102 0.054 Uiso 1 1 calc GR
H22C H 0.279299 0.705713 0.839902 0.054 Uiso 1 1 calc GR
C23 C 0.4802(5) 0.8018(3) 0.9416(3) 0.0314(13) Uani 1 1 d .
H23 H 0.403321 0.816693 0.937188 0.038 Uiso 1 1 calc R
C24 C 0.4643(6) 0.7240(4) 0.9687(3) 0.0408(16) Uani 1 1 d .
H24A H 0.535012 0.703557 0.967855 0.049 Uiso 1 1 calc GR
H24B H 0.397922 0.682953 0.935468 0.049 Uiso 1 1 calc GR
H24C H 0.449712 0.735757 1.019961 0.049 Uiso 1 1 calc GR
C25 C 0.5664(6) 0.8712(4) 0.9993(3) 0.0484(18) Uani 1 1 d .
H25A H 0.574027 0.920583 0.981434 0.058 Uiso 1 1 calc GR
H25B H 0.642394 0.857776 1.007162 0.058 Uiso 1 1 calc GR
H25C H 0.538554 0.880203 1.046831 0.058 Uiso 1 1 calc GR
C29 C 0.9934(5) 0.7804(4) 0.9471(3) 0.0345(14) Uani 1 1 d .
H29 H 0.949961 0.726633 0.951226 0.041 Uiso 1 1 calc R
C30 C 0.9738(5) 0.8433(4) 1.0118(3) 0.0401(15) Uani 1 1 d .
H30A H 0.996368 0.829225 1.059079 0.048 Uiso 1 1 calc GR
H30B H 0.891295 0.844455 1.004584 0.048 Uiso 1 1 calc GR
H30C H 1.021195 0.896943 1.013650 0.048 Uiso 1 1 calc GR
C31 C 1.1211(6) 0.7780(5) 0.9576(4) 0.0586(19) Uani 1 1 d .
H31A H 1.169294 0.832712 0.964282 0.070 Uiso 1 1 calc GR
H31B H 1.134289 0.741286 0.913224 0.070 Uiso 1 1 calc GR
H31C H 1.141948 0.758537 1.002034 0.070 Uiso 1 1 calc GR
C26 C 1.0346(6) 0.8763(4) 0.8368(3) 0.0482(17) Uani 1 1 d .
H26 H 1.110104 0.867584 0.860403 0.058 Uiso 1 1 calc R
C27 C 1.0371(6) 0.9591(3) 0.8819(3) 0.0441(16) Uani 1 1 d .
H27A H 1.106805 0.997618 0.878152 0.053 Uiso 1 1 calc GR
H27B H 1.038773 0.958503 0.934497 0.053 Uiso 1 1 calc GR
H27C H 0.967395 0.975712 0.862597 0.053 Uiso 1 1 calc GR
C28 C 1.0520(7) 0.8743(5) 0.7605(4) 0.073(2) Uani 1 1 d .
H28A H 0.978003 0.871896 0.728625 0.088 Uiso 1 1 calc GR
H28B H 1.080359 0.826193 0.740660 0.088 Uiso 1 1 calc GR
H28C H 1.109506 0.923298 0.760910 0.088 Uiso 1 1 calc GR
C32 C 0.9509(5) 0.7021(3) 0.7863(3) 0.0365(14) Uani 1 1 d .
H32 H 1.033922 0.716797 0.780719 0.044 Uiso 1 1 calc R
C33 C 0.8770(6) 0.6864(4) 0.7082(3) 0.0423(16) Uani 1 1 d .
H33A H 0.902872 0.646495 0.672437 0.051 Uiso 1 1 calc GR
H33B H 0.885797 0.737269 0.692654 0.051 Uiso 1 1 calc GR
H33C H 0.794959 0.665413 0.709321 0.051 Uiso 1 1 calc GR
C34 C 0.9356(6) 0.6232(4) 0.8110(3) 0.0510(18) Uani 1 1 d .
H34A H 0.852985 0.602188 0.810747 0.061 Uiso 1 1 calc GR
H34B H 0.980986 0.633605 0.861735 0.061 Uiso 1 1 calc GR
H34C H 0.962840 0.583211 0.776234 0.061 Uiso 1 1 calc GR
C5 C 0.3771(4) 0.1942(3) 0.6081(2) 0.0195(11) Uani 1 1 d .
H5 H 0.404064 0.234088 0.582973 0.023 Uiso 1 1 calc R
C6 C 0.3107(4) 0.1258(3) 0.5631(2) 0.0214(11) Uani 1 1 d .
H6 H 0.281132 0.085645 0.587409 0.026 Uiso 1 1 calc R
C7 C 0.2761(4) 0.1029(3) 0.4818(2) 0.0213(11) Uani 1 1 d .
C8 C 0.2043(4) 0.0330(3) 0.4378(2) 0.0230(11) Uani 1 1 d .
H8 H 0.168055 -0.009309 0.457668 0.028 Uiso 1 1 calc R
C16 C 0.3722(4) 0.1294(3) 0.7272(2) 0.0217(11) Uani 1 1 d .
C41 C 0.2460(5) 0.3707(4) 0.7155(3) 0.0388(15) Uani 1 1 d .
H41 H 0.161996 0.372341 0.710469 0.047 Uiso 1 1 calc R
C42 C 0.3125(6) 0.4477(4) 0.7742(4) 0.0524(18) Uani 1 1 d .
H42A H 0.396381 0.451531 0.778857 0.063 Uiso 1 1 calc GR
H42B H 0.290205 0.446282 0.822626 0.063 Uiso 1 1 calc GR
H42C H 0.293985 0.494948 0.759050 0.063 Uiso 1 1 calc GR
C43 C 0.2769(6) 0.3736(4) 0.6386(3) 0.0548(19) Uani 1 1 d .
H43A H 0.228005 0.326319 0.600140 0.066 Uiso 1 1 calc GR
H43B H 0.359139 0.372845 0.640333 0.066 Uiso 1 1 calc GR
H43C H 0.263451 0.423432 0.626402 0.066 Uiso 1 1 calc GR
C35 C 0.1244(5) 0.2029(4) 0.6672(3) 0.0389(15) Uani 1 1 d .
H35 H 0.150622 0.188210 0.618439 0.047 Uiso 1 1 calc R
C37 C 0.0156(5) 0.2369(4) 0.6497(3) 0.0474(17) Uani 1 1 d .
H37A H 0.036826 0.283712 0.628984 0.057 Uiso 1 1 calc GR
H37B H -0.013232 0.253711 0.695974 0.057 Uiso 1 1 calc GR
H37C H -0.045424 0.194612 0.613078 0.057 Uiso 1 1 calc GR
C36 C 0.0860(6) 0.1222(4) 0.6885(4) 0.0498(18) Uani 1 1 d .
H36A H 0.042439 0.130516 0.729169 0.060 Uiso 1 1 calc GR
H36B H 0.154948 0.103299 0.705042 0.060 Uiso 1 1 calc GR
H36C H 0.036234 0.081422 0.644645 0.060 Uiso 1 1 calc GR
C38 C 0.2304(5) 0.2860(4) 0.8328(3) 0.0332(14) Uani 1 1 d .
H38 H 0.294288 0.333384 0.862940 0.040 Uiso 1 1 calc R
C39 C 0.1173(6) 0.3096(4) 0.8466(3) 0.0516(18) Uani 1 1 d .
H39A H 0.051122 0.263131 0.822917 0.062 Uiso 1 1 calc GR
H39B H 0.108674 0.355135 0.824907 0.062 Uiso 1 1 calc GR
H39C H 0.119354 0.325724 0.900673 0.062 Uiso 1 1 calc GR
C40 C 0.2477(6) 0.2152(4) 0.8654(3) 0.0459(16) Uani 1 1 d .
H40A H 0.326220 0.207305 0.863106 0.055 Uiso 1 1 calc GR
H40B H 0.189927 0.165730 0.836301 0.055 Uiso 1 1 calc GR
H40C H 0.237895 0.226995 0.917759 0.055 Uiso 1 1 calc GR
C44 C 0.6919(5) 0.1903(3) 0.7991(3) 0.0258(12) Uani 1 1 d .
H44 H 0.718738 0.247285 0.831307 0.031 Uiso 1 1 calc R
C45 C 0.6142(5) 0.1434(3) 0.8415(3) 0.0326(14) Uani 1 1 d .
H45A H 0.659344 0.145732 0.890502 0.039 Uiso 1 1 calc GR
H45B H 0.585518 0.086649 0.812455 0.039 Uiso 1 1 calc GR
H45C H 0.547974 0.167755 0.848620 0.039 Uiso 1 1 calc GR
C46 C 0.8030(5) 0.1580(4) 0.7952(3) 0.0378(14) Uani 1 1 d .
H46A H 0.847249 0.182422 0.762087 0.045 Uiso 1 1 calc GR
H46B H 0.781041 0.098783 0.775520 0.045 Uiso 1 1 calc GR
H46C H 0.851134 0.172116 0.845641 0.045 Uiso 1 1 calc GR
C47 C 0.6242(5) 0.1049(3) 0.6392(2) 0.0243(12) Uani 1 1 d .
H47 H 0.705015 0.097936 0.652801 0.029 Uiso 1 1 calc R
C48 C 0.5416(5) 0.0277(3) 0.6444(3) 0.0310(13) Uani 1 1 d .
H48A H 0.555936 -0.019645 0.610715 0.037 Uiso 1 1 calc GR
H48B H 0.460771 0.030818 0.629838 0.037 Uiso 1 1 calc GR
H48C H 0.555197 0.022570 0.696133 0.037 Uiso 1 1 calc GR
C49 C 0.6076(5) 0.1087(3) 0.5569(3) 0.0319(14) Uani 1 1 d .
H49A H 0.613980 0.057364 0.525200 0.038 Uiso 1 1 calc GR
H49B H 0.667691 0.153371 0.551570 0.038 Uiso 1 1 calc GR
H49C H 0.530404 0.117968 0.541523 0.038 Uiso 1 1 calc GR
C50 C 0.7235(5) 0.2753(3) 0.6821(3) 0.0306(13) Uani 1 1 d .
H50 H 0.778747 0.245763 0.659107 0.037 Uiso 1 1 calc R
C52 C 0.7979(5) 0.3446(3) 0.7468(3) 0.0360(14) Uani 1 1 d .
H52A H 0.843423 0.322620 0.781889 0.043 Uiso 1 1 calc GR
H52B H 0.747219 0.373958 0.773043 0.043 Uiso 1 1 calc GR
H52C H 0.850749 0.381944 0.727196 0.043 Uiso 1 1 calc GR
C51 C 0.6674(5) 0.3109(3) 0.6213(3) 0.0310(13) Uani 1 1 d .
H51A H 0.621604 0.347585 0.643358 0.037 Uiso 1 1 calc GR
H51B H 0.616380 0.266782 0.580678 0.037 Uiso 1 1 calc GR
H51C H 0.728614 0.341186 0.601314 0.037 Uiso 1 1 calc GR
C56 C 1.0159(6) 0.1840(5) 0.4445(4) 0.067(2) Uani 1 1 d D
H56 H 1.092799 0.176160 0.448279 0.080 Uiso 1 1 calc R
C57 C 0.9977(8) 0.2611(5) 0.4563(4) 0.082(3) Uani 1 1 d D
H57 H 1.062033 0.306739 0.467616 0.098 Uiso 1 1 calc R
C58 C 0.8855(8) 0.2720(4) 0.4518(4) 0.071(3) Uani 1 1 d D
H58 H 0.872053 0.325025 0.460010 0.085 Uiso 1 1 calc R
C53 C 0.7936(7) 0.2050(5) 0.4351(4) 0.068(3) Uani 1 1 d D
H53 H 0.716466 0.212406 0.431947 0.082 Uiso 1 1 calc R
C54 C 0.8104(7) 0.1276(4) 0.4230(4) 0.069(2) Uani 1 1 d D
H54 H 0.746288 0.081836 0.411980 0.083 Uiso 1 1 calc R
C55 C 0.9222(7) 0.1185(4) 0.4271(4) 0.064(2) Uani 1 1 d D
H55 H 0.935243 0.065321 0.417761 0.077 Uiso 1 1 calc R
C61 C 0.9547(17) 0.4982(7) 0.4298(6) 0.139(7) Uani 1 1 d D
H61 H 0.920445 0.497306 0.380217 0.167 Uiso 1 1 calc R
C60 C 0.8833(11) 0.4958(6) 0.4823(9) 0.142(5) Uani 1 1 d D
H60 H 0.802427 0.492518 0.468461 0.171 Uiso 1 1 calc R
C59 C 0.9317(18) 0.4982(6) 0.5552(7) 0.136(6) Uani 1 1 d D
H59 H 0.885830 0.497254 0.592799 0.163 Uiso 1 1 calc R
C62 C -0.0144(10) 0.4815(5) 0.9229(5) 0.086(3) Uani 1 1 d .
H62 H -0.025770 0.469312 0.869734 0.104 Uiso 1 1 calc R
C63 C -0.0933(10) 0.4430(6) 0.9568(5) 0.092(3) Uani 1 1 d .
H63 H -0.158066 0.401996 0.926631 0.110 Uiso 1 1 calc R
C64 C -0.0824(9) 0.4615(6) 1.0335(5) 0.100(3) Uani 1 1 d .
H64 H -0.140471 0.435445 1.056034 0.120 Uiso 1 1 calc R
C65 C 0.5125(8) 0.5729(5) 0.4822(5) 0.078(3) Uani 1 1 d .
H65 H 0.519369 0.623533 0.469644 0.094 Uiso 1 1 calc R
C66 C 0.5671(8) 0.5703(5) 0.5505(5) 0.080(3) Uani 1 1 d .
H66 H 0.614627 0.618146 0.585307 0.096 Uiso 1 1 calc R
C67 C 0.5517(9) 0.4959(6) 0.5681(4) 0.086(3) Uani 1 1 d .
H67 H 0.586771 0.493192 0.616248 0.103 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
O1 Ru1 O2 58.52(11) . .
O1 Ru1 P1 88.19(10) . .
O1 Ru1 P2 88.54(10) . .
O1 Ru1 C9 29.32(13) . .
O2 Ru1 P1 89.82(10) . .
O2 Ru1 P2 87.60(10) . .
O2 Ru1 C9 29.22(13) . .
P1 Ru1 P2 176.57(5) . .
P1 Ru1 C9 88.10(12) . .
P2 Ru1 C9 88.55(12) . .
C1 Ru1 O1 100.85(17) . .
C1 Ru1 O2 159.29(16) . .
C1 Ru1 P1 91.38(15) . .
C1 Ru1 P2 90.24(15) . .
C1 Ru1 C9 130.17(18) . .
C15 Ru1 O1 169.75(16) . .
C15 Ru1 O2 111.55(16) . .
C15 Ru1 P1 89.26(17) . .
C15 Ru1 P2 93.79(18) . .
C15 Ru1 C1 89.1(2) . .
C15 Ru1 C9 140.65(17) . .
O4 Ru2 O5 58.83(11) . .
O4 Ru2 P3 87.55(9) . .
O4 Ru2 P4 88.61(9) . .
O4 Ru2 C14 29.75(12) . .
O5 Ru2 P3 88.82(9) . .
O5 Ru2 P4 89.76(9) . .
O5 Ru2 C14 29.11(12) . .
P3 Ru2 C14 86.92(11) . .
P4 Ru2 P3 176.10(5) . .
P4 Ru2 C14 90.08(11) . .
C5 Ru2 O4 104.52(16) . .
C5 Ru2 O5 163.34(15) . .
C5 Ru2 P3 89.84(14) . .
C5 Ru2 P4 90.48(14) . .
C5 Ru2 C14 134.23(17) . .
C16 Ru2 O4 165.18(16) . .
C16 Ru2 O5 106.35(16) . .
C16 Ru2 P3 92.71(17) . .
C16 Ru2 P4 91.18(17) . .
C16 Ru2 C14 135.45(18) . .
C16 Ru2 C5 90.3(2) . .
C9 O1 Ru1 92.7(3) . .
C9 O2 Ru1 88.9(3) . .
C10 O3 C13 106.0(3) . .
C14 O4 Ru2 91.4(3) . .
C14 O5 Ru2 89.1(3) . .
C17 P1 Ru1 114.1(2) . .
C20 P1 Ru1 114.13(19) . .
C20 P1 C17 108.6(3) . .
C20 P1 C23 102.6(2) . .
C23 P1 Ru1 113.8(2) . .
C23 P1 C17 102.3(2) . .
C29 P2 Ru1 109.71(19) . .
C26 P2 Ru1 121.3(2) . .
C26 P2 C29 104.3(3) . .
C26 P2 C32 101.6(3) . .
C32 P2 Ru1 114.9(2) . .
C32 P2 C29 103.1(2) . .
C41 P3 Ru2 116.0(2) . .
C41 P3 C38 102.5(3) . .
C35 P3 Ru2 113.37(19) . .
C35 P3 C41 101.5(3) . .
C35 P3 C38 111.3(3) . .
C38 P3 Ru2 111.38(19) . .
C44 P4 Ru2 110.09(17) . .
C44 P4 C50 102.7(2) . .
C47 P4 Ru2 121.73(18) . .
C47 P4 C44 104.2(2) . .
C47 P4 C50 99.7(2) . .
C50 P4 Ru2 116.21(18) . .
C3 S1 C7 92.4(2) . 2_666
C2 C1 Ru1 132.0(4) . .
C1 C2 C3 126.9(5) . .
C2 C3 S1 125.2(4) . .
C4 C3 S1 110.1(3) . .
C4 C3 C2 124.7(4) . .
C3 C4 C8 113.1(4) . 2_666
C10 C11 C12 106.0(4) . .
O3 C10 C11 110.5(4) . .
O3 C10 C9 117.4(4) . .
C11 C10 C9 132.1(4) . .
O1 C9 Ru1 58.0(2) . .
O1 C9 C10 121.2(4) . .
O2 C9 Ru1 61.9(3) . .
O2 C9 O1 119.9(5) . .
O2 C9 C10 118.9(4) . .
C10 C9 Ru1 174.8(4) . .
C13 C12 C11 106.9(4) . .
O3 C13 C14 117.1(4) . .
C12 C13 O3 110.6(4) . .
C12 C13 C14 132.1(4) . .
O4 C14 Ru2 58.8(2) . .
O4 C14 C13 120.4(4) . .
O5 C14 Ru2 61.8(2) . .
O5 C14 O4 120.5(4) . .
O5 C14 C13 119.1(4) . .
C13 C14 Ru2 175.6(4) . .
O6 C15 Ru1 178.0(5) . .
C18 C17 P1 112.6(4) . .
C19 C17 P1 118.9(4) . .
C19 C17 C18 110.8(5) . .
C21 C20 P1 115.4(4) . .
C22 C20 P1 115.3(4) . .
C22 C20 C21 110.7(5) . .
C24 C23 P1 114.8(4) . .
C25 C23 P1 110.2(4) . .
C25 C23 C24 110.8(5) . .
C30 C29 P2 112.4(4) . .
C30 C29 C31 110.1(5) . .
C31 C29 P2 115.7(4) . .
C27 C26 P2 115.6(4) . .
C28 C26 P2 119.2(5) . .
C28 C26 C27 113.3(6) . .
C33 C32 P2 112.0(4) . .
C34 C32 P2 116.3(4) . .
C34 C32 C33 109.4(5) . .
C6 C5 Ru2 131.9(4) . .
C5 C6 C7 129.5(4) . .
C6 C7 S1 122.8(4) . 2_666
C8 C7 S1 109.6(3) . 2_666
C8 C7 C6 127.6(4) . .
C7 C8 C4 114.8(4) . 2_666
O7 C16 Ru2 177.1(4) . .
C42 C41 P3 118.7(4) . .
C42 C41 C43 110.0(5) . .
C43 C41 P3 110.0(4) . .
C37 C35 P3 118.2(4) . .
C36 C35 P3 112.0(4) . .
C36 C35 C37 108.8(5) . .
C39 C38 P3 115.4(4) . .
C40 C38 P3 112.8(4) . .
C40 C38 C39 111.5(5) . .
C45 C44 P4 114.2(4) . .
C45 C44 C46 109.5(4) . .
C46 C44 P4 114.8(3) . .
C48 C47 P4 113.2(3) . .
C48 C47 C49 108.7(4) . .
C49 C47 P4 115.2(3) . .
C52 C50 P4 116.3(4) . .
C52 C50 C51 109.0(4) . .
C51 C50 P4 112.1(4) . .
C55 C56 C57 119.5(7) . .
C56 C57 C58 119.9(7) . .
C53 C58 C57 119.1(7) . .
C54 C53 C58 121.7(7) . .
C55 C54 C53 118.0(7) . .
C54 C55 C56 121.8(7) . .
C59 C61 C60 123.8(11) 2_766 .
C59 C60 C61 119.0(11) . .
C61 C59 C60 117.1(12) 2_766 .
C63 C62 C64 119.3(9) . 2_567
C62 C63 C64 122.0(10) . .
C63 C64 C62 118.6(10) . 2_567
C67 C65 C66 120.6(7) 2_666 .
C65 C66 C67 118.2(8) . .
C65 C67 C66 121.2(7) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.202(3) .
Ru1 O2 2.289(3) .
Ru1 P1 2.4102(16) .
Ru1 P2 2.4196(17) .
Ru1 C1 2.013(4) .
Ru1 C9 2.594(5) .
Ru1 C15 1.805(5) .
Ru2 O4 2.211(3) .
Ru2 O5 2.276(3) .
Ru2 P3 2.4138(16) .
Ru2 P4 2.3840(16) .
Ru2 C14 2.583(5) .
Ru2 C5 2.020(5) .
Ru2 C16 1.784(5) .
O1 C9 1.272(5) .
O2 C9 1.266(6) .
O3 C10 1.355(5) .
O3 C13 1.372(5) .
O4 C14 1.282(5) .
O5 C14 1.257(5) .
O6 C15 1.162(6) .
O7 C16 1.185(6) .
P1 C17 1.884(6) .
P1 C20 1.859(6) .
P1 C23 1.869(5) .
P2 C29 1.878(5) .
P2 C26 1.861(6) .
P2 C32 1.862(5) .
P3 C41 1.852(6) .
P3 C35 1.848(6) .
P3 C38 1.865(5) .
P4 C44 1.864(5) .
P4 C47 1.856(5) .
P4 C50 1.870(5) .
S1 C3 1.740(5) .
S1 C7 1.759(5) 2_666
C1 C2 1.349(6) .
C2 C3 1.451(6) .
C3 C4 1.378(7) .
C4 C8 1.417(6) 2_666
C11 C10 1.366(6) .
C11 C12 1.409(7) .
C10 C9 1.459(7) .
C12 C13 1.342(6) .
C13 C14 1.464(7) .
C17 C18 1.529(7) .
C17 C19 1.463(8) .
C20 C21 1.535(7) .
C20 C22 1.524(8) .
C23 C24 1.530(7) .
C23 C25 1.513(8) .
C29 C30 1.518(8) .
C29 C31 1.519(8) .
C26 C27 1.491(8) .
C26 C28 1.459(8) .
C32 C33 1.528(7) .
C32 C34 1.525(8) .
C5 C6 1.320(7) .
C6 C7 1.453(6) .
C7 C8 1.352(7) .
C41 C42 1.517(8) .
C41 C43 1.538(7) .
C35 C37 1.552(8) .
C35 C36 1.542(8) .
C38 C39 1.528(7) .
C38 C40 1.523(8) .
C44 C45 1.531(7) .
C44 C46 1.545(7) .
C47 C48 1.530(7) .
C47 C49 1.534(6) .
C50 C52 1.525(7) .
C50 C51 1.539(7) .
C56 C57 1.375(5) .
C56 C55 1.371(5) .
C57 C58 1.383(5) .
C58 C53 1.376(5) .
C53 C54 1.373(5) .
C54 C55 1.369(5) .
C61 C60 1.387(5) .
C61 C59 1.331(16) 2_766
C60 C59 1.386(5) .
C62 C63 1.356(12) .
C62 C64 1.379(12) 2_567
C63 C64 1.374(11) .
C65 C66 1.359(10) .
C65 C67 1.354(11) 2_666
C66 C67 1.386(10) .
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_4
Ru1 O1 C9 O2 -2.8(5) . .
Ru1 O1 C9 C10 174.0(4) . .
Ru1 O2 C9 O1 2.7(5) . .
Ru1 O2 C9 C10 -174.2(4) . .
Ru1 P1 C17 C18 84.8(5) . .
Ru1 P1 C17 C19 -143.3(5) . .
Ru1 P1 C20 C21 -49.4(5) . .
Ru1 P1 C20 C22 179.5(3) . .
Ru1 P1 C23 C24 -79.0(5) . .
Ru1 P1 C23 C25 46.9(4) . .
Ru1 P2 C29 C30 -51.6(5) . .
Ru1 P2 C29 C31 -179.2(4) . .
Ru1 P2 C26 C27 50.1(6) . .
Ru1 P2 C26 C28 -90.4(6) . .
Ru1 P2 C32 C33 46.0(5) . .
Ru1 P2 C32 C34 -80.8(5) . .
Ru1 C1 C2 C3 173.6(4) . .
Ru2 O4 C14 O5 3.7(5) . .
Ru2 O4 C14 C13 -174.9(4) . .
Ru2 O5 C14 O4 -3.5(5) . .
Ru2 O5 C14 C13 175.0(4) . .
Ru2 P3 C41 C42 -75.7(5) . .
Ru2 P3 C41 C43 52.1(5) . .
Ru2 P3 C35 C37 -158.3(4) . .
Ru2 P3 C35 C36 74.0(4) . .
Ru2 P3 C38 C39 -177.9(4) . .
Ru2 P3 C38 C40 -48.2(5) . .
Ru2 P4 C44 C45 43.9(4) . .
Ru2 P4 C44 C46 171.7(3) . .
Ru2 P4 C47 C48 -49.9(4) . .
Ru2 P4 C47 C49 76.0(4) . .
Ru2 P4 C50 C52 84.1(4) . .
Ru2 P4 C50 C51 -42.4(4) . .
Ru2 C5 C6 C7 -178.3(4) . .
O3 C10 C9 O1 2.4(7) . .
O3 C10 C9 O2 179.3(5) . .
O3 C13 C14 O4 -1.5(7) . .
O3 C13 C14 O5 179.9(4) . .
S1 C3 C4 C8 -0.5(6) . 2_666
S1 C7 C8 C4 -0.5(6) 2_666 2_666
C1 C2 C3 S1 15.5(8) . .
C1 C2 C3 C4 -165.2(5) . .
C2 C3 C4 C8 -179.9(4) . 2_666
C11 C10 C9 O1 -175.1(6) . .
C11 C10 C9 O2 1.7(9) . .
C11 C12 C13 O3 -0.8(7) . .
C11 C12 C13 C14 -174.6(6) . .
C10 O3 C13 C12 0.2(6) . .
C10 O3 C13 C14 175.0(4) . .
C10 C11 C12 C13 1.0(7) . .
C12 C11 C10 O3 -0.9(7) . .
C12 C11 C10 C9 176.8(6) . .
C12 C13 C14 O4 172.0(6) . .
C12 C13 C14 O5 -6.6(9) . .
C13 O3 C10 C11 0.5(6) . .
C13 O3 C10 C9 -177.6(4) . .
C17 P1 C20 C21 79.2(5) . .
C17 P1 C20 C22 -52.0(5) . .
C17 P1 C23 C24 157.3(5) . .
C17 P1 C23 C25 -76.8(5) . .
C20 P1 C17 C18 -43.8(5) . .
C20 P1 C17 C19 88.2(6) . .
C20 P1 C23 C24 44.8(5) . .
C20 P1 C23 C25 170.7(4) . .
C23 P1 C17 C18 -151.8(5) . .
C23 P1 C17 C19 -19.8(7) . .
C23 P1 C20 C21 -173.0(4) . .
C23 P1 C20 C22 55.8(5) . .
C29 P2 C26 C27 -74.2(6) . .
C29 P2 C26 C28 145.4(6) . .
C29 P2 C32 C33 165.3(4) . .
C29 P2 C32 C34 38.5(5) . .
C26 P2 C29 C30 79.8(5) . .
C26 P2 C29 C31 -47.8(5) . .
C26 P2 C32 C33 -86.9(5) . .
C26 P2 C32 C34 146.3(5) . .
C32 P2 C29 C30 -174.4(4) . .
C32 P2 C29 C31 58.0(5) . .
C32 P2 C26 C27 179.0(5) . .
C32 P2 C26 C28 38.5(7) . .
C5 C6 C7 S1 3.5(8) . 2_666
C5 C6 C7 C8 -177.5(5) . .
C6 C7 C8 C4 -179.6(5) . 2_666
C7 S1 C3 C2 -179.9(4) 2_666 .
C7 S1 C3 C4 0.7(4) 2_666 .
C41 P3 C35 C37 -33.2(5) . .
C41 P3 C35 C36 -160.9(4) . .
C41 P3 C38 C39 57.4(5) . .
C41 P3 C38 C40 -172.9(4) . .
C35 P3 C41 C42 160.9(5) . .
C35 P3 C41 C43 -71.2(5) . .
C35 P3 C38 C39 -50.4(5) . .
C35 P3 C38 C40 79.3(5) . .
C38 P3 C41 C42 45.8(5) . .
C38 P3 C41 C43 173.7(4) . .
C38 P3 C35 C37 75.2(5) . .
C38 P3 C35 C36 -52.5(5) . .
C44 P4 C47 C48 75.0(4) . .
C44 P4 C47 C49 -159.0(4) . .
C44 P4 C50 C52 -36.1(5) . .
C44 P4 C50 C51 -162.6(4) . .
C47 P4 C44 C45 -88.1(4) . .
C47 P4 C44 C46 39.6(5) . .
C47 P4 C50 C52 -143.1(4) . .
C47 P4 C50 C51 90.4(4) . .
C50 P4 C44 C45 168.3(4) . .
C50 P4 C44 C46 -64.0(4) . .
C50 P4 C47 C48 -179.1(4) . .
C50 P4 C47 C49 -53.2(4) . .
C56 C57 C58 C53 -0.2(11) . .
C57 C56 C55 C54 -1.6(10) . .
C57 C58 C53 C54 0.0(11) . .
C58 C53 C54 C55 -0.6(10) . .
C53 C54 C55 C56 1.4(10) . .
C55 C56 C57 C58 1.0(10) . .
C61 C60 C59 C61 -0.8(19) . 2_766
C59 C61 C60 C59 1(2) 2_766 .
C62 C63 C64 C62 -2.8(17) . 2_567
C64 C62 C63 C64 2.8(17) 2_567 .
C65 C66 C67 C65 2.4(15) . 2_666
C67 C65 C66 C67 -2.4(15) 2_666 .
