#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:03:22 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/44/4134453.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_4134453
loop_
_publ_author_name
'Miloserdov, Fedor M.'
'Rajabi, Nasir A.'
'Lowe, John P.'
'Mahon, Mary F.'
'Macgregor, Stuart A.'
'Whittlesey, Michael K.'
_publ_section_title
;
 Zn-Promoted C-H Reductive Elimination and H₂ Activation via a
 Dual Unsaturated Heterobimetallic Ru-Zn Intermediate.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6340
_journal_page_last               6349
_journal_paper_doi               10.1021/jacs.0c01062
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C56 H50 P3 Ru Zn2, C32 H12 B F24'
_chemical_formula_sum            'C88 H62 B F24 P3 Ru Zn2'
_chemical_formula_weight         1910.90
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.385(2)
_cell_angle_beta                 99.080(3)
_cell_angle_gamma                104.878(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4442(4)
_cell_length_b                   17.6572(5)
_cell_length_c                   18.2564(5)
_cell_measurement_reflns_used    13064
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2160
_cell_measurement_theta_min      3.7000
_cell_volume                     4131.0(2)
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41802
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.451
_diffrn_reflns_theta_min         3.372
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97186
_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            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         19367
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0395
_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)+(0.0360P)²+3.1182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14710
_reflns_number_total             19367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01062_si_002.cif
_cod_data_source_block           e18mkw8
_cod_depositor_comments
'Adding full bibliography for 4134447--4134453.cif.'
_cod_database_code               4134453
_shelxl_version_number           2014-3
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-C82 \\sim F6A-C82 \\sim F6-C82 \\sim F5A-C82 \\sim F5-C82 \\sim F4A-C82
 with sigma of 0.005
 F16-F17 \\sim F16-F18 \\sim F17-F18
 with sigma of 0.02
 C86-F16 \\sim C86-F17 \\sim C86-F18 \\sim C86-C73
 with sigma of 0.02
 F16-C86 \\sim F16A-C86
 with sigma of 0.02
 F17-C86 \\sim F17A-C86
 with sigma of 0.02
 F18-C86 \\sim F18A-C86
 with sigma of 0.02
 F16-C86 \\sim F17B-C86
 with sigma of 0.02
 F17-C86 \\sim F18B-C86
 with sigma of 0.02
 F18-C86 \\sim F16B-C86
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C82, F4A, F6A, F5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C82, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F16B, F17B, F18B, C86, F17A, F18, F16A, F16, F18A, F17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: F16B(0.3) F17B(0.3) F18B(0.3) F4A(0.4) F17A(0.2) F6A(0.4) F4(0.6)
 F18(0.5) F5(0.6) F5A(0.4) F6(0.6) F16A(0.2) F16(0.5) F18A(0.2) F17(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C60(H60),
  C62(H62), C64(H64), C66(H66), C68(H68), C70(H70), C72(H72), C74(H74),
 C76(H76), C78(H78), C80(H80)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
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 0.99639(2) 0.20474(2) 0.80793(2) 0.01760(5) Uani 1 1 d . . . . .
Zn1 Zn 1.16044(2) 0.16812(2) 0.86945(2) 0.02936(8) Uani 1 1 d . . . . .
Zn2 Zn 0.96565(2) 0.07718(2) 0.85970(2) 0.02501(8) Uani 1 1 d . . . . .
P1 P 1.05432(5) 0.16597(4) 0.69999(4) 0.02382(15) Uani 1 1 d . . . . .
P2 P 0.81857(5) 0.16127(3) 0.75450(3) 0.01934(13) Uani 1 1 d . . . . .
P3 P 0.98874(5) 0.26016(3) 0.92232(3) 0.01812(13) Uani 1 1 d . . . . .
C1 C 0.9421(3) -0.02625(16) 0.90138(17) 0.0379(7) Uani 1 1 d . . . . .
H1A H 0.9181 -0.0660 0.8619 0.057 Uiso 1 1 calc GR . . . .
H1B H 0.8906 -0.0317 0.9332 0.057 Uiso 1 1 calc GR . . . .
H1C H 1.0063 -0.0319 0.9296 0.057 Uiso 1 1 calc GR . . . .
C2 C 1.2528(3) 0.1073(2) 0.91573(19) 0.0497(9) Uani 1 1 d . . . . .
H2A H 1.2188 0.0732 0.9501 0.074 Uiso 1 1 calc GR . . . .
H2B H 1.3157 0.1422 0.9417 0.074 Uiso 1 1 calc GR . . . .
H2C H 1.2696 0.0766 0.8782 0.074 Uiso 1 1 calc GR . . . .
C3 C 1.1585(2) 0.26736(15) 0.80258(15) 0.0254(6) Uani 1 1 d . . . . .
C4 C 1.2379(2) 0.33124(16) 0.83854(17) 0.0347(7) Uani 1 1 d . . . . .
H4 H 1.2426 0.3426 0.8890 0.042 Uiso 1 1 calc R . . . .
C5 C 1.3090(2) 0.37701(18) 0.79902(18) 0.0433(8) Uani 1 1 d . . . . .
H5 H 1.3607 0.4190 0.8235 0.052 Uiso 1 1 calc R . . . .
C6 C 1.3049(3) 0.36177(18) 0.72366(19) 0.0472(9) Uani 1 1 d . . . . .
H6 H 1.3530 0.3937 0.6981 0.057 Uiso 1 1 calc R . . . .
C7 C 1.2294(2) 0.29901(17) 0.68691(17) 0.0371(7) Uani 1 1 d . . . . .
H7 H 1.2245 0.2889 0.6362 0.045 Uiso 1 1 calc R . . . .
C8 C 1.1611(2) 0.25154(15) 0.72729(15) 0.0274(6) Uani 1 1 d . . . . .
C9 C 1.1090(2) 0.08161(15) 0.70830(14) 0.0269(6) Uani 1 1 d . . . . .
C10 C 1.0464(2) 0.00870(15) 0.72166(15) 0.0291(6) Uani 1 1 d . . . . .
H10 H 0.9764 0.0032 0.7245 0.035 Uiso 1 1 calc R . . . .
C11 C 1.0873(3) -0.05569(17) 0.73082(16) 0.0374(7) Uani 1 1 d . . . . .
H11 H 1.0453 -0.1040 0.7404 0.045 Uiso 1 1 calc R . . . .
C12 C 1.1900(3) -0.04791(19) 0.72570(17) 0.0423(8) Uani 1 1 d . . . . .
H12 H 1.2174 -0.0912 0.7317 0.051 Uiso 1 1 calc R . . . .
C13 C 1.2530(3) 0.0236(2) 0.71172(18) 0.0445(8) Uani 1 1 d . . . . .
H13 H 1.3226 0.0283 0.7082 0.053 Uiso 1 1 calc R . . . .
C14 C 1.2128(2) 0.08859(18) 0.70286(17) 0.0375(7) Uani 1 1 d . . . . .
H14 H 1.2554 0.1368 0.6933 0.045 Uiso 1 1 calc R . . . .
C15 C 1.0141(2) 0.17070(16) 0.60040(15) 0.0306(6) Uani 1 1 d . . . . .
C16 C 1.0003(3) 0.1073(2) 0.55121(17) 0.0500(9) Uani 1 1 d . . . . .
H16 H 1.0128 0.0606 0.5684 0.060 Uiso 1 1 calc R . . . .
C17 C 0.9678(4) 0.1141(2) 0.4760(2) 0.0670(12) Uani 1 1 d . . . . .
H17 H 0.9575 0.0713 0.4430 0.080 Uiso 1 1 calc R . . . .
C18 C 0.9507(3) 0.1824(2) 0.44984(19) 0.0589(10) Uani 1 1 d . . . . .
H18 H 0.9296 0.1862 0.3993 0.071 Uiso 1 1 calc R . . . .
C19 C 0.9646(3) 0.2457(2) 0.49798(19) 0.0554(10) Uani 1 1 d . . . . .
H19 H 0.9527 0.2924 0.4803 0.066 Uiso 1 1 calc R . . . .
C20 C 0.9964(3) 0.23930(18) 0.57305(16) 0.0420(8) Uani 1 1 d . . . . .
H20 H 1.0060 0.2823 0.6056 0.050 Uiso 1 1 calc R . . . .
C21 C 0.78263(19) 0.06357(14) 0.70777(14) 0.0222(5) Uani 1 1 d . . . . .
C22 C 0.7629(2) -0.00172(14) 0.75104(15) 0.0261(6) Uani 1 1 d . . . . .
H22 H 0.7581 0.0049 0.8008 0.031 Uiso 1 1 calc R . . . .
C23 C 0.7504(2) -0.07681(15) 0.72056(17) 0.0325(6) Uani 1 1 d . . . . .
H23 H 0.7371 -0.1199 0.7499 0.039 Uiso 1 1 calc R . . . .
C24 C 0.7576(2) -0.08707(16) 0.64697(17) 0.0373(7) Uani 1 1 d . . . . .
H24 H 0.7508 -0.1370 0.6267 0.045 Uiso 1 1 calc R . . . .
C25 C 0.7749(2) -0.02288(16) 0.60334(16) 0.0352(7) Uani 1 1 d . . . . .
H25 H 0.7778 -0.0301 0.5533 0.042 Uiso 1 1 calc R . . . .
C26 C 0.7879(2) 0.05228(15) 0.63313(15) 0.0282(6) Uani 1 1 d . . . . .
H26 H 0.8002 0.0950 0.6032 0.034 Uiso 1 1 calc R . . . .
C27 C 0.7043(2) 0.16487(14) 0.79658(14) 0.0224(5) Uani 1 1 d . . . . .
C28 C 0.7077(2) 0.23709(15) 0.83003(14) 0.0268(6) Uani 1 1 d . . . . .
H28 H 0.7667 0.2787 0.8314 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6251(2) 0.24743(16) 0.86102(16) 0.0346(7) Uani 1 1 d . . . . .
H29 H 0.6281 0.2960 0.8825 0.042 Uiso 1 1 calc R . . . .
C30 C 0.5378(3) 0.18607(18) 0.86030(19) 0.0431(8) Uani 1 1 d . . . . .
H30 H 0.4824 0.1929 0.8819 0.052 Uiso 1 1 calc R . . . .
C31 C 0.5329(2) 0.11463(18) 0.8275(2) 0.0474(9) Uani 1 1 d . . . . .
H31 H 0.4738 0.0732 0.8272 0.057 Uiso 1 1 calc R . . . .
C32 C 0.6148(2) 0.10367(16) 0.79502(18) 0.0350(7) Uani 1 1 d . . . . .
H32 H 0.6100 0.0554 0.7721 0.042 Uiso 1 1 calc R . . . .
C33 C 0.8064(2) 0.23251(14) 0.68417(14) 0.0242(5) Uani 1 1 d . . . . .
C34 C 0.8750(2) 0.30660(15) 0.69835(16) 0.0344(7) Uani 1 1 d . . . . .
H34 H 0.9274 0.3156 0.7397 0.041 Uiso 1 1 calc R . . . .
C35 C 0.8668(3) 0.36668(18) 0.65253(19) 0.0511(9) Uani 1 1 d . . . . .
H35 H 0.9135 0.4159 0.6629 0.061 Uiso 1 1 calc R . . . .
C36 C 0.7897(3) 0.35430(19) 0.59122(19) 0.0538(10) Uani 1 1 d . . . . .
H36 H 0.7841 0.3950 0.5601 0.065 Uiso 1 1 calc R . . . .
C37 C 0.7208(3) 0.28137(19) 0.57602(18) 0.0457(8) Uani 1 1 d . . . . .
H37 H 0.6698 0.2726 0.5338 0.055 Uiso 1 1 calc R . . . .
C38 C 0.7270(2) 0.22078(16) 0.62320(16) 0.0341(7) Uani 1 1 d . . . . .
H38 H 0.6780 0.1724 0.6140 0.041 Uiso 1 1 calc R . . . .
C39 C 0.96226(19) 0.35699(13) 0.91281(13) 0.0199(5) Uani 1 1 d . . . . .
C40 C 1.0205(2) 0.41083(14) 0.87009(14) 0.0253(6) Uani 1 1 d . . . . .
H40 H 1.0695 0.3964 0.8462 0.030 Uiso 1 1 calc R . . . .
C41 C 1.0061(2) 0.48548(15) 0.86275(14) 0.0289(6) Uani 1 1 d . . . . .
H41 H 1.0471 0.5214 0.8354 0.035 Uiso 1 1 calc R . . . .
C42 C 0.9314(2) 0.50674(15) 0.89580(15) 0.0292(6) Uani 1 1 d . . . . .
H42 H 0.9213 0.5567 0.8905 0.035 Uiso 1 1 calc R . . . .
C43 C 0.8715(2) 0.45355(15) 0.93677(15) 0.0292(6) Uani 1 1 d . . . . .
H43 H 0.8205 0.4677 0.9585 0.035 Uiso 1 1 calc R . . . .
C44 C 0.8868(2) 0.37909(14) 0.94588(14) 0.0233(5) Uani 1 1 d . . . . .
H44 H 0.8465 0.3439 0.9741 0.028 Uiso 1 1 calc R . . . .
C45 C 1.11105(19) 0.28283(14) 0.98963(13) 0.0216(5) Uani 1 1 d . . . . .
C46 C 1.1730(2) 0.35867(15) 1.00926(14) 0.0254(6) Uani 1 1 d . . . . .
H46 H 1.1525 0.4012 0.9882 0.030 Uiso 1 1 calc R . . . .
C47 C 1.2645(2) 0.37126(17) 1.05971(15) 0.0323(6) Uani 1 1 d . . . . .
H47 H 1.3054 0.4222 1.0719 0.039 Uiso 1 1 calc R . . . .
C48 C 1.2956(2) 0.30901(18) 1.09205(16) 0.0342(7) Uani 1 1 d . . . . .
H48 H 1.3573 0.3178 1.1259 0.041 Uiso 1 1 calc R . . . .
C49 C 1.2344(2) 0.23340(18) 1.07393(16) 0.0349(7) Uani 1 1 d . . . . .
H49 H 1.2547 0.1912 1.0959 0.042 Uiso 1 1 calc R . . . .
C50 C 1.1430(2) 0.22045(15) 1.02310(14) 0.0260(6) Uani 1 1 d . . . . .
H50 H 1.1024 0.1694 1.0111 0.031 Uiso 1 1 calc R . . . .
C51 C 0.90098(19) 0.20978(14) 0.98486(14) 0.0212(5) Uani 1 1 d . . . . .
C52 C 0.9129(2) 0.23872(16) 1.05771(15) 0.0308(6) Uani 1 1 d . . . . .
H52 H 0.9649 0.2841 1.0745 0.037 Uiso 1 1 calc R . . . .
C53 C 0.8484(2) 0.20082(19) 1.10519(16) 0.0409(8) Uani 1 1 d . . . . .
H53 H 0.8566 0.2213 1.1535 0.049 Uiso 1 1 calc R . . . .
C54 C 0.7719(2) 0.13281(19) 1.08198(17) 0.0404(7) Uani 1 1 d . . . . .
H54 H 0.7291 0.1072 1.1145 0.048 Uiso 1 1 calc R . . . .
C55 C 0.7593(2) 0.10325(17) 1.01028(16) 0.0340(7) Uani 1 1 d . . . . .
H55 H 0.7074 0.0577 0.9941 0.041 Uiso 1 1 calc R . . . .
C56 C 0.8235(2) 0.14101(15) 0.96228(14) 0.0243(5) Uani 1 1 d . . . . .
H56 H 0.8148 0.1201 0.9141 0.029 Uiso 1 1 calc R . . . .
F1 F 0.93680(15) 0.46276(15) 0.30156(11) 0.0700(7) Uani 1 1 d . . . . .
F2 F 0.91494(17) 0.35426(14) 0.35468(14) 0.0722(7) Uani 1 1 d . . . . .
F3 F 0.99596(15) 0.46341(15) 0.41600(11) 0.0697(7) Uani 1 1 d . . . . .
F7 F 0.4142(2) 0.27449(16) 0.58781(13) 0.0895(9) Uani 1 1 d . . . . .
F8 F 0.28260(18) 0.19965(16) 0.52661(13) 0.0826(8) Uani 1 1 d . . . . .
F9 F 0.3898(3) 0.1546(2) 0.59820(19) 0.1592(19) Uani 1 1 d . . . . .
F10 F 0.5381(2) 0.01759(12) 0.37606(13) 0.0768(8) Uani 1 1 d . . . . .
F11 F 0.6862(2) 0.10102(13) 0.39425(16) 0.0824(8) Uani 1 1 d . . . . .
F12 F 0.62065(18) 0.04591(11) 0.48421(11) 0.0583(6) Uani 1 1 d . . . . .
F13 F 0.52701(16) 0.07448(10) 0.15438(11) 0.0532(5) Uani 1 1 d . . . . .
F14 F 0.37332(14) 0.08431(9) 0.11355(11) 0.0460(5) Uani 1 1 d . . . . .
F15 F 0.48755(16) 0.10184(10) 0.04151(10) 0.0519(5) Uani 1 1 d . . . . .
F19 F 0.11168(15) 0.22866(12) 0.22849(15) 0.0765(8) Uani 1 1 d . . . . .
F20 F 0.09655(17) 0.27443(17) 0.33108(13) 0.0895(9) Uani 1 1 d . . . . .
F21 F 0.04722(15) 0.32505(12) 0.23239(14) 0.0695(7) Uani 1 1 d . . . . .
F22 F 0.27591(15) 0.58406(10) 0.23295(13) 0.0590(6) Uani 1 1 d . . . . .
F23 F 0.4287(2) 0.60632(11) 0.29305(16) 0.0932(10) Uani 1 1 d . . . . .
F24 F 0.3998(2) 0.57061(13) 0.17969(16) 0.0971(10) Uani 1 1 d . . . . .
F16B F 0.6431(14) 0.4670(5) 0.0865(7) 0.065(3) Uani 0.3 1 d D U P A 3
F17B F 0.5886(11) 0.3813(9) -0.0037(5) 0.062(3) Uani 0.3 1 d D U P A 3
F18B F 0.7405(8) 0.3914(8) 0.0696(9) 0.089(3) Uani 0.3 1 d D U P A 3
C57 C 0.62341(19) 0.39360(13) 0.35695(13) 0.0193(5) Uani 1 1 d . . . . .
C58 C 0.7217(2) 0.39007(15) 0.34445(14) 0.0244(5) Uani 1 1 d . . . . .
H58 H 0.7261 0.3529 0.3096 0.029 Uiso 1 1 calc R . . . .
C59 C 0.8132(2) 0.43969(16) 0.38179(14) 0.0292(6) Uani 1 1 d . . . . .
C60 C 0.8101(2) 0.49670(16) 0.43313(15) 0.0320(7) Uani 1 1 d . . . . .
H60 H 0.8712 0.5313 0.4571 0.038 Uiso 1 1 calc R . . . .
C61 C 0.7141(2) 0.50078(15) 0.44781(15) 0.0284(6) Uani 1 1 d . . . . .
C62 C 0.6226(2) 0.45017(14) 0.41065(14) 0.0231(5) Uani 1 1 d . . . . .
H62 H 0.5589 0.4541 0.4219 0.028 Uiso 1 1 calc R . . . .
C63 C 0.50226(19) 0.25873(13) 0.37592(13) 0.0189(5) Uani 1 1 d . . . . .
C64 C 0.4471(2) 0.25915(14) 0.43474(14) 0.0224(5) Uani 1 1 d . . . . .
H64 H 0.4131 0.2984 0.4384 0.027 Uiso 1 1 calc R . . . .
C65 C 0.4414(2) 0.20301(15) 0.48778(14) 0.0260(6) Uani 1 1 d . . . . .
C66 C 0.4893(2) 0.14276(15) 0.48397(15) 0.0278(6) Uani 1 1 d . . . . .
H66 H 0.4837 0.1042 0.5186 0.033 Uiso 1 1 calc R . . . .
C67 C 0.5454(2) 0.14183(14) 0.42712(14) 0.0238(5) Uani 1 1 d . . . . .
C68 C 0.55281(19) 0.19889(14) 0.37521(14) 0.0217(5) Uani 1 1 d . . . . .
H68 H 0.5930 0.1973 0.3384 0.026 Uiso 1 1 calc R . . . .
C69 C 0.53262(18) 0.30014(14) 0.23476(13) 0.0197(5) Uani 1 1 d . . . . .
C70 C 0.49666(19) 0.22254(14) 0.20548(14) 0.0219(5) Uani 1 1 d . . . . .
H70 H 0.4639 0.1839 0.2345 0.026 Uiso 1 1 calc R . . . .
C71 C 0.5084(2) 0.20152(15) 0.13432(14) 0.0250(6) Uani 1 1 d . . . . .
C72 C 0.5539(2) 0.25707(16) 0.08833(15) 0.0302(6) Uani 1 1 d . . . . .
H72 H 0.5616 0.2429 0.0408 0.036 Uiso 1 1 calc R . . . .
C73 C 0.5879(2) 0.33476(15) 0.11531(15) 0.0297(6) Uani 1 1 d D . . . .
C74 C 0.5781(2) 0.35502(14) 0.18675(14) 0.0242(5) Uani 1 1 d . . . . .
H74 H 0.6029 0.4074 0.2035 0.029 Uiso 1 1 calc R . . . .
C75 C 0.41744(19) 0.36612(13) 0.30043(13) 0.0191(5) Uani 1 1 d . . . . .
C76 C 0.31486(19) 0.31944(14) 0.29359(13) 0.0211(5) Uani 1 1 d . . . . .
H76 H 0.3038 0.2666 0.3036 0.025 Uiso 1 1 calc R . . . .
C77 C 0.2292(2) 0.34899(15) 0.27246(14) 0.0231(5) Uani 1 1 d . . . . .
C78 C 0.2420(2) 0.42744(15) 0.25705(14) 0.0261(6) Uani 1 1 d . . . . .
H78 H 0.1846 0.4476 0.2436 0.031 Uiso 1 1 calc R . . . .
C79 C 0.3420(2) 0.47460(15) 0.26214(14) 0.0254(6) Uani 1 1 d . . . . .
C80 C 0.4276(2) 0.44443(14) 0.28287(14) 0.0232(5) Uani 1 1 d . . . . .
H80 H 0.4942 0.4776 0.2851 0.028 Uiso 1 1 calc R . . . .
C81 C 0.9150(2) 0.4305(2) 0.36395(18) 0.0465(9) Uani 1 1 d . . . . .
C82 C 0.7092(2) 0.55934(16) 0.50589(17) 0.0465(8) Uani 1 1 d D U . . .
C83 C 0.3823(3) 0.2070(2) 0.54984(19) 0.0443(8) Uani 1 1 d . . . . .
C84 C 0.5976(3) 0.07751(17) 0.42036(17) 0.0375(7) Uani 1 1 d . . . . .
C85 C 0.4740(2) 0.11635(16) 0.11038(16) 0.0327(6) Uani 1 1 d . . . . .
C86 C 0.6358(3) 0.39688(19) 0.06765(18) 0.0550(9) Uani 1 1 d D U . . .
C87 C 0.1220(2) 0.29515(17) 0.26647(17) 0.0343(7) Uani 1 1 d . . . . .
C88 C 0.3612(3) 0.55892(17) 0.2426(2) 0.0419(8) Uani 1 1 d . . . . .
B1 B 0.5175(2) 0.32893(15) 0.31714(15) 0.0190(6) Uani 1 1 d . . . . .
F4A F 0.7970(6) 0.6110(6) 0.5286(7) 0.124(4) Uani 0.4 1 d D U P B 2
F17A F 0.7028(15) 0.4607(9) 0.1024(12) 0.053(4) Uani 0.2 1 d D U P A 2
F6A F 0.6487(9) 0.6027(5) 0.4760(4) 0.096(3) Uani 0.4 1 d D U P B 2
F4 F 0.7586(5) 0.6315(2) 0.4940(3) 0.0811(17) Uani 0.6 1 d D U P B 1
F18 F 0.5813(7) 0.4560(4) 0.0624(5) 0.074(2) Uani 0.5 1 d D U P A 1
F5 F 0.7602(6) 0.5481(3) 0.57120(18) 0.0819(15) Uani 0.6 1 d D U P B 1
F5A F 0.6606(9) 0.5265(4) 0.5589(4) 0.091(2) Uani 0.4 1 d D U P B 2
F6 F 0.6157(3) 0.5618(4) 0.5151(4) 0.0909(18) Uani 0.6 1 d D U P B 1
F16A F 0.6821(15) 0.3716(12) 0.0170(10) 0.058(4) Uani 0.2 1 d D U P A 2
F16 F 0.6349(7) 0.3764(6) -0.0015(4) 0.061(3) Uani 0.5 1 d D U P A 1
F18A F 0.5583(12) 0.4240(14) 0.0265(11) 0.089(4) Uani 0.2 1 d D U P A 2
F17 F 0.7313(6) 0.4369(6) 0.0960(5) 0.086(3) Uani 0.5 1 d D U P A 1
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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
Zn2 Ru1 Zn1 65.198(12) . . ?
P1 Ru1 Zn1 80.47(2) . . ?
P1 Ru1 Zn2 95.336(19) . . ?
P2 Ru1 Zn1 147.397(19) . . ?
P2 Ru1 Zn2 83.805(18) . . ?
P2 Ru1 P1 93.25(2) . . ?
P3 Ru1 Zn1 87.992(19) . . ?
P3 Ru1 Zn2 89.656(18) . . ?
P3 Ru1 P1 164.08(2) . . ?
P3 Ru1 P2 102.32(2) . . ?
C3 Ru1 Zn1 53.14(7) . . ?
C3 Ru1 Zn2 117.54(7) . . ?
C3 Ru1 P1 67.56(7) . . ?
C3 Ru1 P2 151.52(7) . . ?
C3 Ru1 P3 96.73(7) . . ?
Ru1 Zn1 Zn2 54.881(10) . . ?
C2 Zn1 Ru1 161.34(12) . . ?
C2 Zn1 Zn2 106.74(11) . . ?
C2 Zn1 C3 142.05(13) . . ?
C3 Zn1 Ru1 54.88(7) . . ?
C3 Zn1 Zn2 109.08(7) . . ?
Ru1 Zn2 Zn1 59.921(11) . . ?
C1 Zn2 Ru1 179.40(10) . . ?
C1 Zn2 Zn1 119.57(10) . . ?
C8 P1 Ru1 82.77(8) . . ?
C8 P1 C9 106.74(13) . . ?
C8 P1 C15 106.01(13) . . ?
C9 P1 Ru1 116.10(9) . . ?
C9 P1 C15 104.22(13) . . ?
C15 P1 Ru1 134.35(10) . . ?
C21 P2 Ru1 113.80(8) . . ?
C21 P2 C27 104.34(11) . . ?
C27 P2 Ru1 127.99(8) . . ?
C33 P2 Ru1 102.21(9) . . ?
C33 P2 C21 108.14(12) . . ?
C33 P2 C27 97.81(12) . . ?
C39 P3 Ru1 111.57(8) . . ?
C39 P3 C45 101.93(11) . . ?
C39 P3 C51 104.47(11) . . ?
C45 P3 Ru1 115.57(8) . . ?
C51 P3 Ru1 122.79(8) . . ?
C51 P3 C45 97.79(11) . . ?
Zn2 C1 H1A 109.5 . . ?
Zn2 C1 H1B 109.5 . . ?
Zn2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Zn1 C2 H2A 109.5 . . ?
Zn1 C2 H2B 109.5 . . ?
Zn1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Zn1 C3 Ru1 71.98(8) . . ?
C4 C3 Ru1 139.71(19) . . ?
C4 C3 Zn1 107.0(2) . . ?
C8 C3 Ru1 99.90(17) . . ?
C8 C3 Zn1 113.09(18) . . ?
C8 C3 C4 116.1(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(3) . . ?
C8 C7 H7 120.8 . . ?
C3 C8 P1 104.72(18) . . ?
C7 C8 P1 131.5(2) . . ?
C7 C8 C3 123.6(2) . . ?
C10 C9 P1 119.6(2) . . ?
C14 C9 P1 121.4(2) . . ?
C14 C9 C10 119.0(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.9(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P1 122.2(2) . . ?
C20 C15 P1 119.0(2) . . ?
C20 C15 C16 118.8(3) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 121.3(3) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 P2 118.24(19) . . ?
C26 C21 P2 122.43(19) . . ?
C26 C21 C22 118.8(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 P2 115.81(19) . . ?
C32 C27 P2 125.8(2) . . ?
C32 C27 C28 118.3(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P2 116.3(2) . . ?
C34 C33 C38 118.5(2) . . ?
C38 C33 P2 124.7(2) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C40 C39 P3 118.25(19) . . ?
C44 C39 P3 123.27(19) . . ?
C44 C39 C40 118.5(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(2) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(2) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.7(3) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.1(2) . . ?
C43 C44 H44 119.9 . . ?
C46 C45 P3 123.8(2) . . ?
C50 C45 P3 117.97(19) . . ?
C50 C45 C46 118.2(2) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.1(3) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.5 . . ?
C49 C50 C45 120.9(3) . . ?
C49 C50 H50 119.5 . . ?
C52 C51 P3 120.21(19) . . ?
C52 C51 C56 117.9(2) . . ?
C56 C51 P3 121.83(19) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(3) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.4(3) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.1(2) . . ?
C55 C56 H56 119.4 . . ?
C58 C57 C62 115.6(2) . . ?
C58 C57 B1 121.2(2) . . ?
C62 C57 B1 122.9(2) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 C57 122.7(2) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 C81 118.1(3) . . ?
C60 C59 C58 120.5(3) . . ?
C60 C59 C81 121.4(3) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 C59 118.2(2) . . ?
C61 C60 H60 120.9 . . ?
C60 C61 C62 120.9(2) . . ?
C60 C61 C82 119.1(2) . . ?
C62 C61 C82 120.0(3) . . ?
C57 C62 H62 119.0 . . ?
C61 C62 C57 122.0(2) . . ?
C61 C62 H62 119.0 . . ?
C64 C63 B1 122.4(2) . . ?
C68 C63 C64 115.4(2) . . ?
C68 C63 B1 121.9(2) . . ?
C63 C64 H64 118.9 . . ?
C65 C64 C63 122.2(2) . . ?
C65 C64 H64 118.9 . . ?
C64 C65 C83 119.8(2) . . ?
C66 C65 C64 121.0(2) . . ?
C66 C65 C83 119.2(2) . . ?
C65 C66 H66 121.1 . . ?
C67 C66 C65 117.8(2) . . ?
C67 C66 H66 121.1 . . ?
C66 C67 C68 121.0(2) . . ?
C66 C67 C84 119.7(2) . . ?
C68 C67 C84 119.2(2) . . ?
C63 C68 H68 118.7 . . ?
C67 C68 C63 122.5(2) . . ?
C67 C68 H68 118.7 . . ?
C70 C69 B1 124.3(2) . . ?
C74 C69 C70 115.3(2) . . ?
C74 C69 B1 120.3(2) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 C69 122.1(2) . . ?
C71 C70 H70 119.0 . . ?
C70 C71 C85 117.8(2) . . ?
C72 C71 C70 121.2(2) . . ?
C72 C71 C85 121.0(2) . . ?
C71 C72 H72 121.0 . . ?
C71 C72 C73 117.9(2) . . ?
C73 C72 H72 121.0 . . ?
C72 C73 C86 120.0(2) . . ?
C74 C73 C72 120.6(2) . . ?
C74 C73 C86 119.4(2) . . ?
C69 C74 H74 118.6 . . ?
C73 C74 C69 122.8(2) . . ?
C73 C74 H74 118.6 . . ?
C76 C75 B1 121.9(2) . . ?
C80 C75 C76 115.3(2) . . ?
C80 C75 B1 122.3(2) . . ?
C75 C76 H76 118.8 . . ?
C77 C76 C75 122.4(2) . . ?
C77 C76 H76 118.8 . . ?
C76 C77 C78 120.8(2) . . ?
C76 C77 C87 119.1(2) . . ?
C78 C77 C87 120.1(2) . . ?
C77 C78 H78 120.9 . . ?
C79 C78 C77 118.2(2) . . ?
C79 C78 H78 120.9 . . ?
C78 C79 C80 120.7(2) . . ?
C78 C79 C88 120.8(2) . . ?
C80 C79 C88 118.4(2) . . ?
C75 C80 H80 118.7 . . ?
C79 C80 C75 122.5(2) . . ?
C79 C80 H80 118.7 . . ?
F1 C81 F2 105.4(3) . . ?
F1 C81 F3 106.0(3) . . ?
F1 C81 C59 112.3(3) . . ?
F2 C81 C59 112.5(3) . . ?
F3 C81 F2 107.1(3) . . ?
F3 C81 C59 113.0(3) . . ?
F4A C82 C61 114.5(5) . . ?
F4A C82 F6A 102.7(7) . . ?
F4A C82 F5A 114.8(7) . . ?
F6A C82 C61 108.5(4) . . ?
F4 C82 C61 113.0(4) . . ?
F4 C82 F5 102.0(4) . . ?
F5 C82 C61 111.4(3) . . ?
F5A C82 C61 112.5(3) . . ?
F5A C82 F6A 102.4(6) . . ?
F6 C82 C61 115.8(3) . . ?
F6 C82 F4 106.0(5) . . ?
F6 C82 F5 107.6(5) . . ?
F7 C83 F8 104.1(3) . . ?
F7 C83 C65 113.0(3) . . ?
F8 C83 C65 112.8(3) . . ?
F9 C83 F7 105.4(3) . . ?
F9 C83 F8 107.6(3) . . ?
F9 C83 C65 113.2(3) . . ?
F10 C84 C67 112.6(3) . . ?
F11 C84 F10 106.8(3) . . ?
F11 C84 F12 106.0(3) . . ?
F11 C84 C67 112.9(2) . . ?
F12 C84 F10 104.5(3) . . ?
F12 C84 C67 113.3(2) . . ?
F13 C85 C71 111.4(2) . . ?
F14 C85 F13 105.7(2) . . ?
F14 C85 C71 112.7(2) . . ?
F15 C85 F13 106.1(2) . . ?
F15 C85 F14 106.7(2) . . ?
F15 C85 C71 113.6(2) . . ?
F16B C86 F17B 109.9(9) . . ?
F16B C86 F18B 105.8(8) . . ?
F16B C86 C73 117.9(6) . . ?
F17B C86 F18B 106.2(8) . . ?
F17B C86 C73 110.5(7) . . ?
F18B C86 C73 105.8(5) . . ?
F17A C86 C73 116.6(11) . . ?
F17A C86 F18A 104.9(12) . . ?
F18 C86 C73 109.7(4) . . ?
F16A C86 C73 113.9(10) . . ?
F16A C86 F17A 107.4(12) . . ?
F16A C86 F18A 104.0(12) . . ?
F16 C86 C73 117.3(5) . . ?
F16 C86 F18 104.1(6) . . ?
F16 C86 F17 108.2(6) . . ?
F18A C86 C73 109.0(7) . . ?
F17 C86 C73 114.1(5) . . ?
F17 C86 F18 101.9(5) . . ?
F19 C87 F21 105.2(3) . . ?
F19 C87 C77 112.5(2) . . ?
F20 C87 F19 105.4(3) . . ?
F20 C87 F21 106.2(3) . . ?
F20 C87 C77 112.9(2) . . ?
F21 C87 C77 113.9(2) . . ?
F22 C88 F24 106.2(3) . . ?
F22 C88 C79 113.3(3) . . ?
F23 C88 F22 106.8(3) . . ?
F23 C88 F24 106.0(3) . . ?
F23 C88 C79 112.7(3) . . ?
F24 C88 C79 111.4(3) . . ?
C57 B1 C69 110.1(2) . . ?
C63 B1 C57 103.63(19) . . ?
C63 B1 C69 113.61(19) . . ?
C75 B1 C57 112.23(19) . . ?
C75 B1 C63 113.1(2) . . ?
C75 B1 C69 104.3(2) . . ?
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 Zn1 2.5503(4) . ?
Ru1 Zn2 2.4107(3) . ?
Ru1 P1 2.3871(7) . ?
Ru1 P2 2.3595(7) . ?
Ru1 P3 2.3285(6) . ?
Ru1 C3 2.194(3) . ?
Zn1 Zn2 2.6754(4) . ?
Zn1 C2 1.942(3) . ?
Zn1 C3 2.146(3) . ?
Zn2 C1 1.952(3) . ?
P1 C8 1.800(3) . ?
P1 C9 1.820(3) . ?
P1 C15 1.822(3) . ?
P2 C21 1.833(2) . ?
P2 C27 1.837(3) . ?
P2 C33 1.822(3) . ?
P3 C39 1.838(2) . ?
P3 C45 1.842(3) . ?
P3 C51 1.840(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.412(4) . ?
C3 C8 1.408(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(4) . ?
C9 C10 1.392(4) . ?
C9 C14 1.388(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(4) . ?
C15 C20 1.375(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.360(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(4) . ?
C21 C26 1.391(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.397(3) . ?
C27 C32 1.392(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(4) . ?
C33 C38 1.390(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.376(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.395(3) . ?
C39 C44 1.393(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(3) . ?
C45 C50 1.393(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.392(4) . ?
C51 C56 1.392(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.378(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.379(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.381(4) . ?
C56 H56 0.9300 . ?
F1 C81 1.318(4) . ?
F2 C81 1.355(4) . ?
F3 C81 1.329(4) . ?
F7 C83 1.310(4) . ?
F8 C83 1.313(4) . ?
F9 C83 1.295(4) . ?
F10 C84 1.328(4) . ?
F11 C84 1.321(4) . ?
F12 C84 1.323(3) . ?
F13 C85 1.341(3) . ?
F14 C85 1.337(3) . ?
F15 C85 1.331(3) . ?
F19 C87 1.324(3) . ?
F20 C87 1.308(4) . ?
F21 C87 1.325(3) . ?
F22 C88 1.320(4) . ?
F23 C88 1.307(4) . ?
F24 C88 1.329(4) . ?
F16B C86 1.258(9) . ?
F17B C86 1.350(10) . ?
F18B C86 1.430(9) . ?
C57 C58 1.393(3) . ?
C57 C62 1.398(3) . ?
C57 B1 1.639(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.385(4) . ?
C59 C60 1.384(4) . ?
C59 C81 1.503(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.379(4) . ?
C61 C62 1.391(4) . ?
C61 C82 1.496(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.399(3) . ?
C63 C68 1.396(3) . ?
C63 B1 1.639(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.387(4) . ?
C65 C66 1.384(4) . ?
C65 C83 1.494(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.379(4) . ?
C67 C68 1.383(4) . ?
C67 C84 1.494(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.402(3) . ?
C69 C74 1.399(3) . ?
C69 B1 1.644(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.392(3) . ?
C71 C72 1.381(4) . ?
C71 C85 1.496(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.390(4) . ?
C73 C74 1.385(4) . ?
C73 C86 1.484(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.399(3) . ?
C75 C80 1.399(3) . ?
C75 B1 1.631(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.385(4) . ?
C77 C78 1.388(4) . ?
C77 C87 1.496(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.376(4) . ?
C79 C80 1.390(4) . ?
C79 C88 1.500(4) . ?
C80 H80 0.9300 . ?
C82 F4A 1.298(4) . ?
C82 F6A 1.316(4) . ?
C82 F4 1.314(3) . ?
C82 F5 1.321(3) . ?
C82 F5A 1.309(4) . ?
C82 F6 1.307(3) . ?
C86 F17A 1.332(12) . ?
C86 F18 1.417(7) . ?
C86 F16A 1.327(11) . ?
C86 F16 1.309(7) . ?
C86 F18A 1.376(11) . ?
C86 F17 1.317(7) . ?
