#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:57:48 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254967 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/47/7704719.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_7704719
loop_
_publ_author_name
'Safari, Parvin'
'Moggach, Stephen A.'
'Low, Paul J.'
_publ_section_title
;
 Mix and (Mis)match: further studies of the electronic structure and
 mixed-valence characteristics of 1,4-diethynylbenzene-bridged bimetallic
 complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9835
_journal_page_last               9848
_journal_paper_doi               10.1039/d0dt01794a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C59 H55 O3 P2 Ru W'
_chemical_formula_sum            'C59 H55 O3 P2 Ru W'
_chemical_formula_weight         1158.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-08 deposited with the CCDC.	2020-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.409(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6530(18)
_cell_length_b                   22.4069(19)
_cell_length_c                   16.827(3)
_cell_measurement_reflns_used    2787
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      49.4500
_cell_measurement_theta_min      3.6920
_cell_volume                     5178.0(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.665
_diffrn_measured_fraction_theta_max 0.666
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  62.00   0.50    5.00    --   46.07 -59.00  37.00  174
  2  ω     30.00 118.00   0.50   15.00    --  102.41 -59.00  37.00  176
  3  ω     37.00 118.00   0.50   15.00    --  102.41 -61.00 -90.00  162
  4  ω     54.00  98.00   0.50   15.00    --  102.41 -94.00-120.00   88
  5  ω     31.00 119.00   0.50   15.00    --  102.41 -61.00  30.00  176
  6  ω     31.00 118.00   0.50    5.00    --   46.07  59.00 177.00  174
  7  ω     87.00 175.00   0.50   15.00    --  102.41  59.00 177.00  176
  8  ω     88.00 174.00   0.50   15.00    --  102.41  61.00 150.00  172
  9  ω    129.00 173.00   0.50   15.00    --  102.41  77.00 -90.00   88
 10  ω     81.00 106.00   0.50   15.00    --  102.41  77.00 -90.00   50
 11  ω     34.00 119.00   0.50    5.00    --   46.07  38.00 -60.00  170
 12  ω     24.00 118.00   0.50    5.00    --   46.07  77.00 -30.00  188
 13  ω     34.00 121.00   0.50    5.00    --   46.07  19.00 150.00  174
 14  ω     31.00  99.00   0.50   15.00    --  102.41 -94.00  60.00  136
 15  ω    -62.00  26.00   0.50    5.00    --  -46.07  59.00 177.00  176
 16  ω   -105.00 -80.00   0.50   15.00    -- -102.41 -77.00 -51.51   50
 17  ω   -107.00 -81.00   0.50   15.00    -- -102.41 -73.00 -70.96   52
 18  ω   -109.00 -83.00   0.50   15.00    -- -102.41 -69.00 -38.52   52
 19  ω   -116.00 -89.00   0.50   15.00    -- -102.41 -47.00 -69.98   54
 20  ω   -119.00 -90.00   0.50   15.00    -- -102.41 -30.00 -60.00   58
 21  ω   -117.00 -30.00   0.50    5.00    --  -46.07 -59.00  37.00  174
 22  ω   -118.00 -30.00   0.50   15.00    -- -102.41  59.00 177.00  176
 23  ω   -115.00 -31.00   0.50   15.00    -- -102.41  45.00  60.00  168
 24  ω   -118.00 -23.00   0.50    5.00    --  -46.07 -77.00-120.00  190
 25  ω   -118.00 -73.00   0.50    5.00    --  -46.07-125.00 -60.00   90
 26  ω   -118.00 -73.00   0.50    5.00    --  -46.07-125.00 -30.00   90
 27  ω   -118.00 -73.00   0.50    5.00    --  -46.07-125.00-180.00   90
 28  ω   -157.00-129.00   0.50   15.00    -- -102.41 -77.00 -51.51   56
 29  ω   -165.00 -90.00   0.50   15.00    -- -102.41 -46.00 -80.04  150
 30  ω   -175.00 -87.00   0.50   15.00    -- -102.41 -59.00  37.00  176
 31  ω   -165.00 -83.00   0.50   15.00    -- -102.41 -94.00 150.00  164
 32  ω   -175.00 -86.00   0.50   15.00    -- -102.41 -62.00  -5.13  178
 33  ω   -175.00 -84.00   0.50   15.00    -- -102.41 -67.00-170.43  182
 34  ω   -175.00 -90.00   0.50   15.00    -- -102.41 -46.00 -74.32  170
 35  ω   -175.00 -88.00   0.50   15.00    -- -102.41 -55.00 116.45  174
 36  ω   -175.00 -80.00   0.50   15.00    -- -102.41 -75.00 -20.44  190
 37  ω   -175.00 -91.00   0.50   15.00    -- -102.41 -69.00 -85.38  168
 38  ω   -176.00 -94.00   0.50   15.00    -- -102.41 -30.00-120.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0908719000
_diffrn_orient_matrix_UB_12      -0.0143413000
_diffrn_orient_matrix_UB_13      -0.0046778000
_diffrn_orient_matrix_UB_21      -0.0353967000
_diffrn_orient_matrix_UB_22      0.0449686000
_diffrn_orient_matrix_UB_23      -0.0840071000
_diffrn_orient_matrix_UB_31      -0.0058241000
_diffrn_orient_matrix_UB_32      -0.0500328000
_diffrn_orient_matrix_UB_33      -0.0741661000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1865
_diffrn_reflns_av_unetI/netI     0.1304
_diffrn_reflns_Laue_measured_fraction_full 0.665
_diffrn_reflns_Laue_measured_fraction_max 0.666
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26569
_diffrn_reflns_point_group_measured_fraction_full 0.665
_diffrn_reflns_point_group_measured_fraction_max 0.666
_diffrn_reflns_theta_full        60.599
_diffrn_reflns_theta_max         60.599
_diffrn_reflns_theta_min         3.218
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.324
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5209
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.1053
_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)+(0.1448P)²+51.3354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.2978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3125
_reflns_number_total             5209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01794a2.cif
_cod_data_source_block           ps2p123
_cod_depositor_comments          'Adding full bibliography for 7704719.cif.'
_cod_original_cell_volume        5177.9(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704719
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'W1 Ru1 C10 H58 O3 P2'
_chemical_oxdiff_usercomment     'Parvin for P Low'
_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.
;
_shelx_estimated_absorpt_t_max   0.763
_shelx_estimated_absorpt_t_min   0.552
_reflns_odcompleteness_completeness 60.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C5 \\sim C6-C1 \\sim C7-C2 \\sim C8-C3 \\sim C9-C4
 with sigma of 0.02
 W1-C3 \\sim W1-C4 \\sim W1-C2 \\sim W1-C1 \\sim W1-C5
 with sigma of 0.02
 C9-C10 \\sim C9-C8 \\sim C8-C7 \\sim C6-C7 \\sim C10-C6
 with sigma of 0.02
 Ru1-C47 \\sim Ru1-C51 \\sim Ru1-C50 \\sim Ru1-C48 \\sim Ru1-C49
 with sigma of 0.02
 O3-C69 \\sim O2-C68 \\sim O1-C67
 with sigma of 0.02
 W1-C67 \\sim W1-C69 \\sim W1-C68
 with sigma of 0.02
3. Restrained planarity
 C5, C1, C2, C3, C4, C6, C8, C9, C7, C10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C5) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) =
Uanis(C6) = Uanis(C8) = Uanis(C10) = Uanis(C9) = Uanis(C62) = Uanis(C58) =
Uanis(C57) = Uanis(C61) = Uanis(C60) = Uanis(C59) = Uanis(C63) = Uanis(C66) =
Uanis(C64) = Uanis(C65)
Uanis(C7) = Uanis(C5) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) =
Uanis(C6) = Uanis(C8) = Uanis(C10) = Uanis(C9)
Uanis(C69) = Uanis(O3) = Uanis(O2) = Uanis(C68) = Uanis(C67) = Uanis(O1)
Uanis(C37) = Uanis(C38) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36)
Uanis(C21) = Uanis(C26) = Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22)
Uanis(C50) = Uanis(C49) = Uanis(C48) = Uanis(C47) = Uanis(C55) = Uanis(C51) =
Uanis(C53) = Uanis(C54) = Uanis(C52) = Uanis(C56)
Uanis(C44) = Uanis(C43) = Uanis(C42) = Uanis(C41) = Uanis(C39) = Uanis(C40)
Uanis(C20) = Uanis(C19) = Uanis(C14) = Uanis(C16) = Uanis(C15) = Uanis(C18) =
Uanis(C17) = Uanis(C13) = Uanis(C12) = Uanis(C11)
Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32)
5. Others
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C58)=Sof(C57)=Sof(C61)=Sof(C60)=
 Sof(C59)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C66)=Sof(H66A)=Sof(H66B)=
 Sof(H66C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=1-FVAR(1)
 Sof(C7)=Sof(H01P)=Sof(H01Q)=Sof(H01R)=Sof(C5)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=
 Sof(C6)=Sof(H01S)=Sof(H01T)=Sof(H01U)=Sof(C8)=Sof(H01V)=Sof(H01W)=Sof(H01X)=
 Sof(C10)=Sof(H01Y)=Sof(H)=Sof(HA)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
6.a Free rotating group:
 C7(C5,C1,C2,C3,C4,C6,C8,C10,C9), C62(C58,C57,C61,C60,C59,C63,C66,C64,C65)
6.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C45(H45A,H45B)
6.c Me refined with riding coordinates:
 C7(H01P,H01Q,H01R), C6(H01S,H01T,H01U), C8(H01V,H01W,H01X), C10(H01Y,H,HA),
 C9(H9A,H9B,H9C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C),
  C64(H64A,H64B,H64C), C65(H65A,H65B,H65C)
6.d Aromatic/amide H refined with riding coordinates:
 C44(H44), C43(H43), C42(H42), C41(H41), C40(H40), C17(H17), C18(H18),
 C14(H14), C15(H15), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C37(H37),
  C38(H38), C34(H34), C35(H35), C36(H36), C26(H26), C25(H25), C24(H24),
 C23(H23), C22(H22)
6.e Fitted hexagon refined as free rotating group:
 C39(C44,C43,C42,C41,C40), C16(C17,C18,C13,C14,C15), C27(C28,C29,C30,C31,C32),
 C37(C38,C33,C34,C35,C36), C21(C26,C25,C24,C23,C22)
6.f Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C52(H52A,H52B,
 H52C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.458
_oxdiff_exptl_absorpt_empirical_full_min 0.240
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
W1 W 1.05717(9) 0.32046(6) 0.89111(10) 0.0957(6) Uani 1 1 d D . . . .
Ru1 Ru 0.38489(12) 0.58551(6) 0.71145(12) 0.0607(6) Uani 1 1 d D . . . .
P2 P 0.4092(4) 0.6192(2) 0.5783(4) 0.0632(17) Uani 1 1 d . . . . .
P1 P 0.3384(4) 0.5028(2) 0.6192(4) 0.0683(18) Uani 1 1 d . . . . .
C39 C 0.5044(9) 0.6438(6) 0.5843(13) 0.106(5) Uani 1 1 d G . . . .
C44 C 0.5709(12) 0.6520(6) 0.6658(11) 0.106(5) Uani 1 1 d G . . . .
H44 H 0.552604 0.643482 0.713482 0.128 Uiso 1 1 calc R U . . .
C43 C 0.6641(11) 0.6726(7) 0.6775(10) 0.106(5) Uani 1 1 d G . . . .
H43 H 0.709598 0.678217 0.733200 0.128 Uiso 1 1 calc R U . . .
C42 C 0.6909(9) 0.6851(6) 0.6077(13) 0.106(5) Uani 1 1 d G . . . .
H42 H 0.754629 0.699214 0.615701 0.128 Uiso 1 1 calc R U . . .
C41 C 0.6244(12) 0.6770(6) 0.5262(11) 0.106(5) Uani 1 1 d G . . . .
H41 H 0.642666 0.685474 0.478482 0.128 Uiso 1 1 calc R U . . .
C40 C 0.5311(10) 0.6563(6) 0.5145(10) 0.106(5) Uani 1 1 d G . . . .
H40 H 0.485670 0.650739 0.458762 0.128 Uiso 1 1 calc R U . . .
C50 C 0.2786(17) 0.5964(10) 0.7838(17) 0.087(3) Uani 1 1 d D . . . .
C49 C 0.2950(17) 0.6577(9) 0.7453(18) 0.087(3) Uani 1 1 d D . . . .
C48 C 0.3837(18) 0.6689(8) 0.7952(16) 0.087(3) Uani 1 1 d D . . . .
C47 C 0.4208(17) 0.6227(10) 0.8520(11) 0.087(3) Uani 1 1 d D . . . .
C55 C 0.2334(17) 0.6939(10) 0.6761(17) 0.087(3) Uani 1 1 d . . . . .
H55A H 0.271303 0.708514 0.642303 0.130 Uiso 1 1 calc R U . . .
H55B H 0.208394 0.727905 0.698978 0.130 Uiso 1 1 calc R U . . .
H55C H 0.178729 0.669799 0.640248 0.130 Uiso 1 1 calc R U . . .
C16 C 0.6339(9) 0.4859(6) 0.7830(12) 0.094(3) Uani 1 1 d G . . . .
C17 C 0.6519(10) 0.4336(7) 0.8304(11) 0.094(3) Uani 1 1 d G . . . .
H17 H 0.607850 0.420896 0.857080 0.113 Uiso 1 1 calc R U . . .
C18 C 0.7344(11) 0.4000(6) 0.8387(11) 0.094(3) Uani 1 1 d G . . . .
H18 H 0.746719 0.364202 0.871082 0.113 Uiso 1 1 calc R U . . .
C13 C 0.7989(9) 0.4186(6) 0.7997(12) 0.094(3) Uani 1 1 d G . . . .
C14 C 0.7809(10) 0.4709(7) 0.7523(11) 0.094(3) Uani 1 1 d G . . . .
H14 H 0.825005 0.483646 0.725634 0.113 Uiso 1 1 calc R U . . .
C15 C 0.6984(11) 0.5046(6) 0.7440(11) 0.094(3) Uani 1 1 d G . . . .
H15 H 0.686136 0.540342 0.711631 0.113 Uiso 1 1 calc R U . . .
C51 C 0.3605(18) 0.5775(10) 0.8433(12) 0.087(3) Uani 1 1 d D . . . .
O2 O 1.1544(15) 0.2495(10) 0.7770(16) 0.156(5) Uani 1 1 d D . . . .
C27 C 0.2340(10) 0.4941(8) 0.5364(10) 0.104(4) Uani 1 1 d G . . . .
C28 C 0.2075(11) 0.4426(6) 0.4876(12) 0.104(4) Uani 1 1 d G . . . .
H28 H 0.248678 0.408586 0.501323 0.125 Uiso 1 1 calc R U . . .
C29 C 0.1207(12) 0.4410(6) 0.4188(11) 0.104(4) Uani 1 1 d G . . . .
H29 H 0.102647 0.405826 0.385418 0.125 Uiso 1 1 calc R U . . .
C30 C 0.0605(10) 0.4908(8) 0.3987(10) 0.104(4) Uani 1 1 d G . . . .
H30 H 0.001194 0.489699 0.351657 0.125 Uiso 1 1 calc R U . . .
C31 C 0.0870(11) 0.5423(6) 0.4475(12) 0.104(4) Uani 1 1 d G . . . .
H31 H 0.045770 0.576332 0.433801 0.125 Uiso 1 1 calc R U . . .
C32 C 0.1737(12) 0.5439(6) 0.5164(11) 0.104(4) Uani 1 1 d G . . . .
H32 H 0.191801 0.579092 0.549706 0.125 Uiso 1 1 calc R U . . .
C37 C 0.3281(10) 0.7888(4) 0.4890(10) 0.081(3) Uani 1 1 d G . . . .
H37 H 0.350875 0.828239 0.505224 0.097 Uiso 1 1 calc R U . . .
C38 C 0.3795(9) 0.7403(6) 0.5344(9) 0.081(3) Uani 1 1 d G . . . .
H38 H 0.437393 0.746546 0.581684 0.097 Uiso 1 1 calc R U . . .
C33 C 0.3461(10) 0.6826(5) 0.5106(10) 0.081(3) Uani 1 1 d G . . . .
C34 C 0.2613(11) 0.6735(4) 0.4414(10) 0.081(3) Uani 1 1 d G . . . .
H34 H 0.238498 0.634104 0.425124 0.097 Uiso 1 1 calc R U . . .
C35 C 0.2099(9) 0.7220(6) 0.3960(9) 0.081(3) Uani 1 1 d G . . . .
H35 H 0.151979 0.715797 0.348663 0.097 Uiso 1 1 calc R U . . .
C36 C 0.2433(10) 0.7797(5) 0.4198(9) 0.081(3) Uani 1 1 d G . . . .
H36 H 0.208166 0.812865 0.388712 0.097 Uiso 1 1 calc R U . . .
C21 C 0.3516(13) 0.4300(6) 0.6843(10) 0.097(4) Uani 1 1 d G . . . .
C26 C 0.2787(10) 0.4098(6) 0.7128(11) 0.097(4) Uani 1 1 d G . . . .
H26 H 0.216908 0.428911 0.694224 0.117 Uiso 1 1 calc R U . . .
C25 C 0.2962(11) 0.3618(7) 0.7683(11) 0.097(4) Uani 1 1 d G . . . .
H25 H 0.246337 0.348046 0.787816 0.117 Uiso 1 1 calc R U . . .
C24 C 0.3866(13) 0.3339(6) 0.7955(10) 0.097(4) Uani 1 1 d G . . . .
H24 H 0.398519 0.301076 0.833452 0.117 Uiso 1 1 calc R U . . .
C23 C 0.4595(10) 0.3540(6) 0.7670(11) 0.097(4) Uani 1 1 d G . . . .
H23 H 0.521272 0.334971 0.785497 0.117 Uiso 1 1 calc R U . . .
C22 C 0.4420(11) 0.4021(7) 0.7114(11) 0.097(4) Uani 1 1 d G . . . .
H22 H 0.491845 0.415837 0.691905 0.117 Uiso 1 1 calc R U . . .
C46 C 0.3908(16) 0.5591(9) 0.4870(15) 0.071(6) Uani 1 1 d . . . . .
H46A H 0.326459 0.563761 0.441652 0.085 Uiso 1 1 calc R U . . .
H46B H 0.442456 0.562415 0.461916 0.085 Uiso 1 1 calc R U . . .
C19 C 0.5628(19) 0.5188(11) 0.7647(19) 0.094(3) Uani 1 1 d . . . . .
O3 O 0.9460(15) 0.2081(9) 0.7921(17) 0.156(5) Uani 1 1 d D . . . .
C12 C 0.8693(18) 0.3885(11) 0.8196(19) 0.094(3) Uani 1 1 d . . . . .
C45 C 0.3978(16) 0.4985(9) 0.5349(15) 0.072(7) Uani 1 1 d . . . . .
H45A H 0.467123 0.487338 0.562121 0.086 Uiso 1 1 calc R U . . .
H45B H 0.365468 0.466886 0.493470 0.086 Uiso 1 1 calc R U . . .
C53 C 0.5089(17) 0.6242(10) 0.9341(17) 0.087(3) Uani 1 1 d . . . . .
H53A H 0.522906 0.583767 0.957264 0.130 Uiso 1 1 calc R U . . .
H53B H 0.494786 0.650147 0.975279 0.130 Uiso 1 1 calc R U . . .
H53C H 0.565421 0.639740 0.922364 0.130 Uiso 1 1 calc R U . . .
C54 C 0.4225(17) 0.7305(9) 0.7911(17) 0.087(3) Uani 1 1 d . . . . .
H54A H 0.492526 0.731394 0.823662 0.130 Uiso 1 1 calc R U . . .
H54B H 0.388987 0.759305 0.815089 0.130 Uiso 1 1 calc R U . . .
H54C H 0.411453 0.740828 0.731890 0.130 Uiso 1 1 calc R U . . .
C68 C 1.121(2) 0.2782(16) 0.823(2) 0.156(5) Uani 1 1 d D . . . .
C11 C 0.9380(18) 0.3636(10) 0.8424(19) 0.094(3) Uani 1 1 d . . . . .
C20 C 0.4965(19) 0.5418(10) 0.7453(19) 0.094(3) Uani 1 1 d . . . . .
O1 O 1.0775(15) 0.4126(10) 0.7508(16) 0.156(5) Uani 1 1 d D . . . .
C52 C 0.3704(17) 0.5220(9) 0.9123(16) 0.087(3) Uani 1 1 d . . . . .
H52A H 0.307691 0.501492 0.898093 0.130 Uiso 1 1 calc R U . . .
H52B H 0.389253 0.538402 0.969748 0.130 Uiso 1 1 calc R U . . .
H52C H 0.420080 0.493690 0.909342 0.130 Uiso 1 1 calc R U . . .
C56 C 0.1957(18) 0.5658(10) 0.7543(17) 0.087(3) Uani 1 1 d . . . . .
C67 C 1.065(2) 0.3753(16) 0.802(2) 0.156(5) Uani 1 1 d D . . . .
C7 C 1.198(2) 0.2311(13) 1.047(2) 0.161(7) Uani 0.52(2) 1 d DG . P A -1
H01P H 1.264617 0.239275 1.047857 0.241 Uiso 0.52(2) 1 calc R U P A -1
H01Q H 1.201678 0.210040 1.098680 0.241 Uiso 0.52(2) 1 calc R U P A -1
H01R H 1.164275 0.206210 0.997391 0.241 Uiso 0.52(2) 1 calc R U P A -1
C5 C 1.0324(19) 0.3495(13) 1.0317(18) 0.161(7) Uani 0.52(2) 1 d DG . P A -1
C1 C 1.0547(19) 0.2877(12) 1.0386(17) 0.161(7) Uani 0.52(2) 1 d DG . P A -1
C2 C 1.1522(17) 0.2808(11) 1.0417(17) 0.161(7) Uani 0.52(2) 1 d DG . P A -1
C3 C 1.1902(14) 0.3384(12) 1.0367(18) 0.161(7) Uani 0.52(2) 1 d DG . P A -1
C4 C 1.116(2) 0.3809(10) 1.0305(19) 0.161(7) Uani 0.52(2) 1 d DG . P A -1
C6 C 1.001(3) 0.2452(16) 1.048(2) 0.161(7) Uani 0.52(2) 1 d DG . P A -1
H01S H 0.936650 0.261106 1.043394 0.241 Uiso 0.52(2) 1 calc R U P A -1
H01T H 0.992861 0.214868 1.004344 0.241 Uiso 0.52(2) 1 calc R U P A -1
H01U H 1.031193 0.227073 1.104316 0.241 Uiso 0.52(2) 1 calc R U P A -1
C8 C 1.2744(14) 0.3507(18) 1.035(2) 0.161(7) Uani 0.52(2) 1 d DG . P A -1
H01V H 1.312001 0.313817 1.040609 0.241 Uiso 0.52(2) 1 calc R U P A -1
H01W H 1.267975 0.370351 0.981557 0.241 Uiso 0.52(2) 1 calc R U P A -1
H01X H 1.308012 0.377423 1.082535 0.241 Uiso 0.52(2) 1 calc R U P A -1
C10 C 0.957(2) 0.3731(19) 1.041(2) 0.161(7) Uani 0.52(2) 1 d DG . P A -1
H01Y H 0.957802 0.416386 1.033087 0.241 Uiso 0.52(2) 1 calc R U P A -1
H H 0.897818 0.356407 0.998456 0.241 Uiso 0.52(2) 1 calc R U P A -1
HA H 0.956248 0.364386 1.097798 0.241 Uiso 0.52(2) 1 calc R U P A -1
C9 C 1.121(3) 0.4379(9) 1.021(3) 0.161(7) Uani 0.52(2) 1 d DG . P A -1
H9A H 1.058952 0.456201 1.018502 0.241 Uiso 0.52(2) 1 calc R U P A -1
H9B H 1.173925 0.454516 1.068748 0.241 Uiso 0.52(2) 1 calc R U P A -1
H9C H 1.132181 0.446170 0.967974 0.241 Uiso 0.52(2) 1 calc R U P A -1
C69 C 0.985(2) 0.2522(14) 0.831(3) 0.156(5) Uani 1 1 d D . . . .
C62 C 1.266(3) 0.313(2) 1.000(3) 0.161(7) Uani 0.48(2) 1 d G . P A -2
H62A H 1.294117 0.350710 0.990597 0.241 Uiso 0.48(2) 1 calc R U P A -2
H62B H 1.314291 0.291119 1.046497 0.241 Uiso 0.48(2) 1 calc R U P A -2
H62C H 1.246889 0.288832 0.948505 0.241 Uiso 0.48(2) 1 calc R U P A -2
C58 C 1.054(2) 0.3117(16) 1.057(2) 0.161(7) Uani 0.48(2) 1 d G . P A -2
C57 C 1.130(2) 0.2808(13) 1.040(2) 0.161(7) Uani 0.48(2) 1 d G . P A -2
C61 C 1.190(2) 0.3237(15) 1.021(2) 0.161(7) Uani 0.48(2) 1 d G . P A -2
C60 C 1.152(2) 0.3812(14) 1.026(2) 0.161(7) Uani 0.48(2) 1 d G . P A -2
C59 C 1.068(2) 0.3738(15) 1.048(2) 0.161(7) Uani 0.48(2) 1 d G . P A -2
C63 C 1.147(4) 0.2244(13) 1.047(3) 0.161(7) Uani 0.48(2) 1 d G . P A -2
H63A H 1.094367 0.204295 1.060152 0.241 Uiso 0.48(2) 1 calc R U P A -2
H63B H 1.149836 0.208754 0.993566 0.241 Uiso 0.48(2) 1 calc R U P A -2
H63C H 1.208930 0.217255 1.092697 0.241 Uiso 0.48(2) 1 calc R U P A -2
C66 C 1.185(3) 0.4310(15) 1.011(3) 0.161(7) Uani 0.48(2) 1 d G . P A -2
H66A H 1.243513 0.424256 0.997206 0.241 Uiso 0.48(2) 1 calc R U P A -2
H66B H 1.135237 0.450649 0.963474 0.241 Uiso 0.48(2) 1 calc R U P A -2
H66C H 1.200762 0.456417 1.061643 0.241 Uiso 0.48(2) 1 calc R U P A -2
C64 C 0.995(3) 0.288(2) 1.089(3) 0.161(7) Uani 0.48(2) 1 d G . P A -2
H64A H 0.999493 0.244517 1.087369 0.241 Uiso 0.48(2) 1 calc R U P A -2
H64B H 1.012446 0.301106 1.148356 0.241 Uiso 0.48(2) 1 calc R U P A -2
H64C H 0.928317 0.300685 1.057001 0.241 Uiso 0.48(2) 1 calc R U P A -2
C65 C 1.010(3) 0.4152(19) 1.056(3) 0.161(7) Uani 0.48(2) 1 d G . P A -2
H65A H 1.035384 0.454286 1.047348 0.241 Uiso 0.48(2) 1 calc R U P A -2
H65B H 0.945244 0.409317 1.013104 0.241 Uiso 0.48(2) 1 calc R U P A -2
H65C H 1.005755 0.413484 1.112570 0.241 Uiso 0.48(2) 1 calc R U P A -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -6 -9 0.0272
1 -12 5 0.0433
-1 3 9 0.0369
-2 14 0 0.0229
0 -11 -6 0.0328
-11 -2 4 0.0172
0 11 6 0.0406
11 1 -4 0.0175
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
C68 W1 C67 72.2(17) . . ?
C68 W1 C5 154.2(13) . . ?
C68 W1 C1 126.0(13) . . ?
C68 W1 C2 101.6(13) . . ?
C68 W1 C3 105.8(12) . . ?
C68 W1 C4 135.0(12) . . ?
C68 W1 C57 106.6(13) . . ?
C68 W1 C61 98.2(13) . . ?
C68 W1 C60 123.0(13) . . ?
C11 W1 C68 123.2(14) . . ?
C11 W1 C67 69.2(12) . . ?
C11 W1 C5 82.3(10) . . ?
C11 W1 C1 103.7(10) . . ?
C11 W1 C2 133.8(10) . . ?
C11 W1 C3 127.1(10) . . ?
C11 W1 C4 95.2(10) . . ?
C11 W1 C69 85.6(13) . . ?
C11 W1 C57 127.7(11) . . ?
C11 W1 C61 135.7(11) . . ?
C11 W1 C60 103.9(11) . . ?
C67 W1 C5 126.7(14) . . ?
C67 W1 C1 157.6(14) . . ?
C67 W1 C2 143.7(12) . . ?
C67 W1 C3 113.7(13) . . ?
C67 W1 C4 105.9(14) . . ?
C67 W1 C57 149.4(14) . . ?
C67 W1 C61 115.7(14) . . ?
C67 W1 C60 100.5(15) . . ?
C5 W1 C1 31.7(3) . . ?
C2 W1 C5 52.6(5) . . ?
C2 W1 C1 31.8(3) . . ?
C3 W1 C5 52.7(5) . . ?
C3 W1 C1 52.7(5) . . ?
C3 W1 C2 31.9(3) . . ?
C3 W1 C4 32.0(3) . . ?
C4 W1 C5 31.8(3) . . ?
C4 W1 C1 52.6(5) . . ?
C4 W1 C2 52.8(5) . . ?
C69 W1 C68 66.5(16) . . ?
C69 W1 C67 105.4(18) . . ?
C69 W1 C5 116.5(14) . . ?
C69 W1 C1 94.8(14) . . ?
C69 W1 C2 104.3(13) . . ?
C69 W1 C3 135.6(13) . . ?
C69 W1 C4 146.8(14) . . ?
C69 W1 C57 101.7(14) . . ?
C69 W1 C61 129.1(14) . . ?
C69 W1 C60 154.1(15) . . ?
C57 W1 C60 53.4(6) . . ?
C61 W1 C57 33.7(5) . . ?
C61 W1 C60 32.9(4) . . ?
P1 Ru1 P2 75.34(19) . . ?
P1 Ru1 C47 147.0(6) . . ?
P1 Ru1 C51 116.9(6) . . ?
C50 Ru1 P2 140.8(7) . . ?
C50 Ru1 P1 109.7(6) . . ?
C50 Ru1 C48 56.6(8) . . ?
C50 Ru1 C47 52.8(9) . . ?
C50 Ru1 C51 33.2(8) . . ?
C49 Ru1 P2 106.5(7) . . ?
C49 Ru1 P1 131.5(7) . . ?
C49 Ru1 C50 40.2(8) . . ?
C49 Ru1 C48 32.7(8) . . ?
C49 Ru1 C47 56.7(9) . . ?
C49 Ru1 C51 62.1(9) . . ?
C48 Ru1 P2 109.3(7) . . ?
C48 Ru1 P1 163.8(6) . . ?
C48 Ru1 C47 34.0(8) . . ?
C48 Ru1 C51 57.5(8) . . ?
C47 Ru1 P2 136.9(6) . . ?
C51 Ru1 P2 166.8(5) . . ?
C51 Ru1 C47 32.1(7) . . ?
C20 Ru1 P2 92.8(9) . . ?
C20 Ru1 P1 78.8(9) . . ?
C20 Ru1 C50 126.3(11) . . ?
C20 Ru1 C49 147.0(12) . . ?
C20 Ru1 C48 115.8(11) . . ?
C20 Ru1 C47 90.8(11) . . ?
C20 Ru1 C51 94.5(11) . . ?
C39 P2 Ru1 118.6(9) . . ?
C39 P2 C33 90.7(8) . . ?
C39 P2 C46 100.2(9) . . ?
C33 P2 Ru1 125.7(5) . . ?
C33 P2 C46 98.1(9) . . ?
C46 P2 Ru1 117.6(6) . . ?
C27 P1 Ru1 127.3(7) . . ?
C27 P1 C21 104.7(8) . . ?
C27 P1 C45 84.1(10) . . ?
C21 P1 Ru1 109.9(6) . . ?
C45 P1 Ru1 115.3(7) . . ?
C45 P1 C21 113.3(8) . . ?
C44 C39 P2 116.1(12) . . ?
C44 C39 C40 120.0 . . ?
C40 C39 P2 123.9(12) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C49 C50 Ru1 69.3(7) . . ?
C51 C50 Ru1 76.4(8) . . ?
C51 C50 C49 111(2) . . ?
C56 C50 Ru1 116.6(17) . . ?
C56 C50 C49 123(3) . . ?
C56 C50 C51 126(2) . . ?
C50 C49 Ru1 70.6(7) . . ?
C48 C49 Ru1 76.4(9) . . ?
C48 C49 C50 99(2) . . ?
C48 C49 C55 128(2) . . ?
C55 C49 Ru1 116.7(17) . . ?
C55 C49 C50 133(2) . . ?
C49 C48 Ru1 70.9(8) . . ?
C49 C48 C47 111(2) . . ?
C49 C48 C54 117(2) . . ?
C47 C48 Ru1 74.6(8) . . ?
C47 C48 C54 131(2) . . ?
C54 C48 Ru1 128.4(16) . . ?
C48 C47 Ru1 71.3(8) . . ?
C48 C47 C53 128(2) . . ?
C51 C47 Ru1 73.4(8) . . ?
C51 C47 C48 114(2) . . ?
C51 C47 C53 116(2) . . ?
C53 C47 Ru1 136.8(15) . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C17 C16 C15 120.0 . . ?
C19 C16 C17 128.8(16) . . ?
C19 C16 C15 111.1(17) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C18 C13 C14 120.0 . . ?
C12 C13 C18 111.4(17) . . ?
C12 C13 C14 128.2(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C50 C51 Ru1 70.4(8) . . ?
C50 C51 C52 126(2) . . ?
C47 C51 Ru1 74.5(8) . . ?
C47 C51 C50 103(2) . . ?
C47 C51 C52 127(2) . . ?
C52 C51 Ru1 134.4(14) . . ?
C28 C27 P1 124.8(11) . . ?
C28 C27 C32 120.0 . . ?
C32 C27 P1 115.2(11) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C33 C38 H38 120.0 . . ?
C38 C33 P2 119.1(8) . . ?
C34 C33 P2 120.7(8) . . ?
C34 C33 C38 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C26 C21 P1 122.1(10) . . ?
C26 C21 C22 120.0 . . ?
C22 C21 P1 117.4(10) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
P2 C46 H46A 111.2 . . ?
P2 C46 H46B 111.2 . . ?
H46A C46 H46B 109.1 . . ?
C45 C46 P2 102.9(15) . . ?
C45 C46 H46A 111.2 . . ?
C45 C46 H46B 111.2 . . ?
C20 C19 C16 172(3) . . ?
C11 C12 C13 175(3) . . ?
P1 C45 H45A 109.2 . . ?
P1 C45 H45B 109.2 . . ?
C46 C45 P1 111.9(13) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 C68 W1 175(3) . . ?
C12 C11 W1 175(3) . . ?
C19 C20 Ru1 177(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 C67 W1 174(3) . . ?
H01P C7 H01Q 109.5 . . ?
H01P C7 H01R 109.5 . . ?
H01Q C7 H01R 109.5 . . ?
C2 C7 H01P 109.5 . . ?
C2 C7 H01Q 109.5 . . ?
C2 C7 H01R 109.5 . . ?
C1 C5 W1 74.2(4) . . ?
C1 C5 C4 108.0 . . ?
C4 C5 W1 73.4(4) . . ?
C10 C5 W1 127.7(4) . . ?
C10 C5 C1 125.1 . . ?
C10 C5 C4 125.9 . . ?
C5 C1 W1 74.1(4) . . ?
C2 C1 W1 73.6(4) . . ?
C2 C1 C5 108.0 . . ?
C6 C1 W1 123.0(4) . . ?
C6 C1 C5 126.9 . . ?
C6 C1 C2 124.8 . . ?
C7 C2 W1 116.8(4) . . ?
C7 C2 C1 126.6 . . ?
C7 C2 C3 125.4 . . ?
C1 C2 W1 74.7(4) . . ?
C1 C2 C3 108.0 . . ?
C3 C2 W1 73.6(4) . . ?
C2 C3 W1 74.5(4) . . ?
C4 C3 W1 74.3(4) . . ?
C4 C3 C2 108.0 . . ?
C8 C3 W1 115.6(4) . . ?
C8 C3 C2 126.9 . . ?
C8 C3 C4 125.1 . . ?
C5 C4 W1 74.8(4) . . ?
C3 C4 W1 73.8(4) . . ?
C3 C4 C5 108.0 . . ?
C9 C4 W1 114.8(4) . . ?
C9 C4 C5 124.9 . . ?
C9 C4 C3 127.0 . . ?
C1 C6 H01S 109.5 . . ?
C1 C6 H01T 109.5 . . ?
C1 C6 H01U 109.5 . . ?
H01S C6 H01T 109.5 . . ?
H01S C6 H01U 109.5 . . ?
H01T C6 H01U 109.5 . . ?
C3 C8 H01V 109.5 . . ?
C3 C8 H01W 109.5 . . ?
C3 C8 H01X 109.5 . . ?
H01V C8 H01W 109.5 . . ?
H01V C8 H01X 109.5 . . ?
H01W C8 H01X 109.5 . . ?
C5 C10 H01Y 109.5 . . ?
C5 C10 H 109.5 . . ?
C5 C10 HA 109.5 . . ?
H01Y C10 H 109.5 . . ?
H01Y C10 HA 109.5 . . ?
H C10 HA 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C69 W1 174(3) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
C59 C58 C57 108.0 . . ?
C64 C58 C57 125.0 . . ?
C64 C58 C59 125.9 . . ?
C58 C57 W1 86.6(11) . . ?
C61 C57 W1 67.5(12) . . ?
C61 C57 C58 108.0 . . ?
C63 C57 W1 116.4(11) . . ?
C63 C57 C58 126.8 . . ?
C63 C57 C61 124.9 . . ?
C62 C61 W1 105.0(11) . . ?
C62 C61 C57 126.6 . . ?
C62 C61 C60 125.4 . . ?
C57 C61 W1 78.8(13) . . ?
C57 C61 C60 108.0 . . ?
C60 C61 W1 82.5(12) . . ?
C61 C60 W1 64.6(11) . . ?
C59 C60 W1 85.4(11) . . ?
C59 C60 C61 107.9 . . ?
C66 C60 W1 114.4(11) . . ?
C66 C60 C61 126.9 . . ?
C66 C60 C59 125.1 . . ?
C58 C59 C60 108.0 . . ?
C65 C59 C58 124.9 . . ?
C65 C59 C60 127.0 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
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
W1 C68 1.95(3) . ?
W1 C11 1.91(3) . ?
W1 C67 1.97(3) . ?
W1 C5 2.60(2) . ?
W1 C1 2.60(2) . ?
W1 C2 2.59(2) . ?
W1 C3 2.58(2) . ?
W1 C4 2.58(2) . ?
W1 C69 1.93(3) . ?
W1 C57 2.51(4) . ?
W1 C61 2.37(3) . ?
W1 C60 2.60(3) . ?
Ru1 P2 2.506(6) . ?
Ru1 P1 2.361(6) . ?
Ru1 C50 2.300(15) . ?
Ru1 C49 2.281(14) . ?
Ru1 C48 2.345(15) . ?
Ru1 C47 2.387(15) . ?
Ru1 C51 2.374(15) . ?
Ru1 C20 1.82(3) . ?
P2 C39 1.470(11) . ?
P2 C33 1.854(11) . ?
P2 C46 1.99(2) . ?
P1 C27 1.683(14) . ?
P1 C21 1.936(12) . ?
P1 C45 1.91(2) . ?
C39 C44 1.3900 . ?
C39 C40 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C50 C49 1.57(3) . ?
C50 C51 1.34(3) . ?
C50 C56 1.33(3) . ?
C49 C48 1.30(3) . ?
C49 C55 1.45(3) . ?
C48 C47 1.39(3) . ?
C48 C54 1.50(3) . ?
C47 C51 1.32(3) . ?
C47 C53 1.53(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C16 C17 1.3900 . ?
C16 C15 1.3900 . ?
C16 C19 1.22(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C12 1.18(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C51 C52 1.67(3) . ?
O2 C68 1.24(3) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C37 C36 1.3900 . ?
C38 H38 0.9500 . ?
C38 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C21 C26 1.3900 . ?
C21 C22 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.57(3) . ?
C19 C20 1.05(3) . ?
O3 C69 1.21(3) . ?
C12 C11 1.10(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1 C67 1.26(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C7 H01P 0.9800 . ?
C7 H01Q 0.9800 . ?
C7 H01R 0.9800 . ?
C7 C2 1.2908 . ?
C5 C1 1.4197 . ?
C5 C4 1.4201 . ?
C5 C10 1.2868 . ?
C1 C2 1.4196 . ?
C1 C6 1.2845 . ?
C2 C3 1.4206 . ?
C3 C4 1.4195 . ?
C3 C8 1.2724 . ?
C4 C9 1.2924 . ?
C6 H01S 0.9800 . ?
C6 H01T 0.9800 . ?
C6 H01U 0.9800 . ?
C8 H01V 0.9800 . ?
C8 H01W 0.9800 . ?
C8 H01X 0.9800 . ?
C10 H01Y 0.9800 . ?
C10 H 0.9800 . ?
C10 HA 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.2903 . ?
C58 C57 1.4204 . ?
C58 C59 1.4196 . ?
C58 C64 1.2875 . ?
C57 C61 1.4194 . ?
C57 C63 1.2846 . ?
C61 C60 1.4208 . ?
C60 C59 1.4202 . ?
C60 C66 1.2710 . ?
C59 C65 1.2927 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
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
W1 C5 C1 C2 66.3(4) . . . . ?
W1 C5 C1 C6 -119.6(4) . . . . ?
W1 C5 C4 C3 -66.9(5) . . . . ?
W1 C5 C4 C9 109.9(5) . . . . ?
W1 C1 C2 C7 -112.3(4) . . . . ?
W1 C1 C2 C3 66.6(4) . . . . ?
W1 C2 C3 C4 67.3(4) . . . . ?
W1 C2 C3 C8 -110.7(4) . . . . ?
W1 C3 C4 C5 67.5(5) . . . . ?
W1 C3 C4 C9 -109.2(5) . . . . ?
W1 C57 C61 C62 -100.5(11) . . . . ?
W1 C57 C61 C60 78.3(11) . . . . ?
W1 C61 C60 C59 75.7(12) . . . . ?
W1 C61 C60 C66 -102.4(12) . . . . ?
W1 C60 C59 C58 61.4(11) . . . . ?
W1 C60 C59 C65 -115.2(11) . . . . ?
Ru1 P2 C39 C44 -6.3(10) . . . . ?
Ru1 P2 C39 C40 170.8(6) . . . . ?
Ru1 P2 C33 C38 80.6(9) . . . . ?
Ru1 P2 C33 C34 -93.5(9) . . . . ?
Ru1 P1 C27 C28 -175.4(7) . . . . ?
Ru1 P1 C27 C32 6.6(13) . . . . ?
Ru1 C50 C49 C48 -71.8(11) . . . . ?
Ru1 C50 C49 C55 109(2) . . . . ?
Ru1 C50 C51 C47 67.8(11) . . . . ?
Ru1 C50 C51 C52 -131.3(19) . . . . ?
Ru1 C49 C48 C47 -64.1(13) . . . . ?
Ru1 C49 C48 C54 124.1(18) . . . . ?
Ru1 C48 C47 C51 -61.1(14) . . . . ?
Ru1 C48 C47 C53 135(2) . . . . ?
Ru1 C47 C51 C50 -64.9(11) . . . . ?
Ru1 C47 C51 C52 134(2) . . . . ?
P2 C39 C44 C43 177.2(11) . . . . ?
P2 C39 C40 C41 -177.0(12) . . . . ?
P2 C33 C34 C35 174.1(11) . . . . ?
P2 C46 C45 P1 37.5(17) . . . . ?
P1 C27 C28 C29 -177.9(14) . . . . ?
P1 C27 C32 C31 178.1(13) . . . . ?
P1 C21 C26 C25 -171.6(12) . . . . ?
P1 C21 C22 C23 172.0(11) . . . . ?
C39 P2 C33 C38 -46.2(11) . . . . ?
C39 P2 C33 C34 139.7(10) . . . . ?
C39 C44 C43 C42 0.0 . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C44 C43 C42 C41 0.0 . . . . ?
C43 C42 C41 C40 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C50 C49 C48 Ru1 67.2(9) . . . . ?
C50 C49 C48 C47 3.1(19) . . . . ?
C50 C49 C48 C54 -168.6(17) . . . . ?
C49 C50 C51 Ru1 -61.1(11) . . . . ?
C49 C50 C51 C47 6.7(19) . . . . ?
C49 C50 C51 C52 167.5(17) . . . . ?
C49 C48 C47 Ru1 61.9(13) . . . . ?
C49 C48 C47 C51 1(2) . . . . ?
C49 C48 C47 C53 -163(2) . . . . ?
C48 C47 C51 Ru1 59.9(13) . . . . ?
C48 C47 C51 C50 -5(2) . . . . ?
C48 C47 C51 C52 -165.6(17) . . . . ?
C55 C49 C48 Ru1 -113(2) . . . . ?
C55 C49 C48 C47 -177.5(19) . . . . ?
C55 C49 C48 C54 11(3) . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C17 C18 C13 C14 0.0 . . . . ?
C17 C18 C13 C12 173(2) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C51 C50 C49 Ru1 65.5(13) . . . . ?
C51 C50 C49 C48 -6.3(19) . . . . ?
C51 C50 C49 C55 174(2) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C37 C38 C33 P2 -174.2(11) . . . . ?
C37 C38 C33 C34 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C33 P2 C39 C44 126.0(9) . . . . ?
C33 P2 C39 C40 -57.0(10) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C21 P1 C27 C28 -45.5(12) . . . . ?
C21 P1 C27 C32 136.6(9) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C46 P2 C39 C44 -135.7(10) . . . . ?
C46 P2 C39 C40 41.4(11) . . . . ?
C46 P2 C33 C38 -146.6(9) . . . . ?
C46 P2 C33 C34 39.2(10) . . . . ?
C19 C16 C17 C18 175(3) . . . . ?
C19 C16 C15 C14 -176(2) . . . . ?
C12 C13 C14 C15 -172(3) . . . . ?
C45 P1 C27 C28 67.2(11) . . . . ?
C45 P1 C27 C32 -110.8(10) . . . . ?
C53 C47 C51 Ru1 -134.5(18) . . . . ?
C53 C47 C51 C50 160.6(17) . . . . ?
C53 C47 C51 C52 0(3) . . . . ?
C54 C48 C47 Ru1 -128(2) . . . . ?
C54 C48 C47 C51 171.0(19) . . . . ?
C54 C48 C47 C53 8(4) . . . . ?
C56 C50 C49 Ru1 -108.9(19) . . . . ?
C56 C50 C49 C48 179.3(19) . . . . ?
C56 C50 C49 C55 0(3) . . . . ?
C56 C50 C51 Ru1 113(2) . . . . ?
C56 C50 C51 C47 -179.0(19) . . . . ?
C56 C50 C51 C52 -18(3) . . . . ?
C7 C2 C3 W1 111.6(4) . . . . ?
C7 C2 C3 C4 178.9 . . . . ?
C7 C2 C3 C8 0.9 . . . . ?
C5 C1 C2 W1 -66.6(4) . . . . ?
C5 C1 C2 C7 -178.9 . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C1 C5 C4 W1 66.8(5) . . . . ?
C1 C5 C4 C3 -0.1 . . . . ?
C1 C5 C4 C9 176.7 . . . . ?
C1 C2 C3 W1 -67.3(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C8 -178.0 . . . . ?
C2 C3 C4 W1 -67.4(5) . . . . ?
C2 C3 C4 C5 0.1 . . . . ?
C2 C3 C4 C9 -176.6 . . . . ?
C4 C5 C1 W1 -66.2(4) . . . . ?
C4 C5 C1 C2 0.1 . . . . ?
C4 C5 C1 C6 174.2 . . . . ?
C6 C1 C2 W1 119.1(4) . . . . ?
C6 C1 C2 C7 6.8 . . . . ?
C6 C1 C2 C3 -174.3 . . . . ?
C8 C3 C4 W1 110.6(5) . . . . ?
C8 C3 C4 C5 178.1 . . . . ?
C8 C3 C4 C9 1.4 . . . . ?
C10 C5 C1 W1 125.3(4) . . . . ?
C10 C5 C1 C2 -168.4 . . . . ?
C10 C5 C1 C6 5.7 . . . . ?
C10 C5 C4 W1 -124.9(5) . . . . ?
C10 C5 C4 C3 168.3 . . . . ?
C10 C5 C4 C9 -15.0 . . . . ?
C62 C61 C60 W1 103.2(12) . . . . ?
C62 C61 C60 C59 178.8 . . . . ?
C62 C61 C60 C66 0.8 . . . . ?
C58 C57 C61 W1 -78.3(11) . . . . ?
C58 C57 C61 C62 -178.8 . . . . ?
C58 C57 C61 C60 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C57 C58 C59 C65 176.7 . . . . ?
C57 C61 C60 W1 -75.6(12) . . . . ?
C57 C61 C60 C59 0.0 . . . . ?
C57 C61 C60 C66 -178.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C61 C60 C59 C65 -176.7 . . . . ?
C59 C58 C57 W1 -65.0(11) . . . . ?
C59 C58 C57 C61 0.0 . . . . ?
C59 C58 C57 C63 174.2 . . . . ?
C63 C57 C61 W1 107.3(11) . . . . ?
C63 C57 C61 C62 6.8 . . . . ?
C63 C57 C61 C60 -174.4 . . . . ?
C66 C60 C59 C58 178.1 . . . . ?
C66 C60 C59 C65 1.4 . . . . ?
C64 C58 C57 W1 126.8(11) . . . . ?
C64 C58 C57 C61 -168.2 . . . . ?
C64 C58 C57 C63 6.0 . . . . ?
C64 C58 C59 C60 168.1 . . . . ?
C64 C58 C59 C65 -15.2 . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.6843 -5.6530 -8.6115 -0.0317 0.4096 0.9117
0.8251 -12.0862 4.6587 0.0766 -0.9641 0.2544
-1.4708 3.3395 9.0420 0.0435 -0.5574 -0.8291
-1.6996 14.3619 0.4409 -0.0536 0.6690 -0.7414
0.0250 -10.9878 -5.8459 0.1827 -0.0039 0.9832
-10.8047 -1.9825 3.7960 0.9925 -0.0256 -0.1194
0.1217 11.0042 5.7887 -0.1960 0.0042 -0.9806
10.8191 0.7977 -4.4316 -0.9739 0.0252 0.2258
