#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/47/4064722.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_4064722
loop_
_publ_author_name
'Miyazaki, Takamasa'
'Tanabe, Yoshiaki'
'Yuki, Masahiro'
'Miyake, Yoshihiro'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Propargylic Substitution Reaction Catalyzed by Group IV (Ti, Zr, Hf)--Ru
 Heterobimetallic Complexes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3194
_journal_paper_doi               10.1021/om200292p
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C75 H65 B Cl2 F24 P2 Ru Zr '
_chemical_formula_sum            'C75 H65 B Cl2 F24 P2 Ru Zr'
_chemical_formula_weight         1758.25
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   26.4405(5)
_cell_length_b                   17.3997(4)
_cell_length_c                   16.1581(3)
_cell_measurement_reflns_used    50106
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7433.6(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65719
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            dark_orange
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3536.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.29
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8410
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[5.9200σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                5870
_reflns_number_total             8410
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om200292p_si_002.cif
_cod_data_source_block           '_7a'
_cod_original_formula_sum        'C75 H65 B Cl2 F24 P2 Ru Zr '
_cod_database_code               4064722
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru(1) Ru 0.36440(2) 0.2500 0.87665(3) 0.02456(13) Uani 1.00 2 d S
Zr(1) Zr 0.18116(2) 0.2500 0.81498(4) 0.02997(18) Uani 1.00 2 d S
Cl(1) Cl 0.16375(7) 0.2500 0.96313(10) 0.0401(5) Uani 1.00 2 d S
Cl(2) Cl 0.09406(6) 0.2500 0.76773(11) 0.0461(5) Uani 1.00 2 d S
P(1) P 0.30575(4) 0.15157(8) 0.88785(7) 0.0279(3) Uani 1.00 1 d .
F(1) F 0.25334(13) 0.0467(2) 0.2407(2) 0.0779(13) Uani 1.00 1 d .
F(2) F 0.31916(14) 0.1047(2) 0.2105(2) 0.0788(11) Uiso 1.00 1 d .
F(3) F 0.29670(18) 0.0924(3) 0.3358(2) 0.1135(15) Uiso 1.00 1 d .
F(4) F 0.04657(11) 0.06602(19) 0.51489(19) 0.0563(10) Uani 1.00 1 d .
F(5) F 0.12756(11) 0.06192(19) 0.51489(19) 0.0575(10) Uani 1.00 1 d .
F(6) F 0.08846(11) 0.11285(18) 0.61681(16) 0.0491(9) Uani 1.00 1 d .
F(7) F -0.0689(2) 0.1160(3) 0.2565(3) 0.143(2) Uiso 1.00 1 d .
F(8) F -0.0591(2) 0.0002(3) 0.2079(3) 0.146(2) Uiso 1.00 1 d .
F(9) F -0.03498(18) 0.0372(3) 0.3194(2) 0.1131(15) Uiso 1.00 1 d .
F(10) F 0.08100(17) -0.0315(2) 0.0203(2) 0.1202(18) Uani 1.00 1 d .
F(11) F 0.08972(17) 0.0745(3) -0.0356(2) 0.1053(16) Uani 1.00 1 d .
F(12) F 0.14793(13) 0.0332(2) 0.0364(2) 0.0963(15) Uani 1.00 1 d .
C(1) C 0.24780(16) 0.1500(3) 0.8283(2) 0.0319(13) Uani 1.00 1 d .
C(2) C 0.24325(16) 0.1644(3) 0.7412(2) 0.0351(13) Uani 1.00 1 d .
C(3) C 0.19573(18) 0.1411(3) 0.7150(3) 0.0458(16) Uani 1.00 1 d .
C(4) C 0.16966(18) 0.1098(3) 0.7842(3) 0.0452(16) Uani 1.00 1 d .
C(5) C 0.20091(17) 0.1125(3) 0.8507(3) 0.0370(14) Uani 1.00 1 d .
C(6) C 0.33099(18) 0.0581(3) 0.8555(3) 0.0417(15) Uani 1.00 1 d .
C(7) C 0.34928(19) 0.0531(3) 0.7654(3) 0.0517(17) Uani 1.00 1 d .
C(8) C 0.28295(17) 0.1354(3) 0.9947(2) 0.0351(13) Uani 1.00 1 d .
C(9) C 0.2695(2) 0.0533(3) 1.0206(3) 0.0537(18) Uani 1.00 1 d .
C(10) C 0.4089(2) 0.2500 0.9988(4) 0.041(2) Uani 1.00 2 d S
C(11) C 0.42321(16) 0.1834(3) 0.9532(2) 0.0362(14) Uani 1.00 1 d .
C(12) C 0.44559(15) 0.2092(2) 0.8779(2) 0.0320(12) Uani 1.00 1 d .
C(13) C 0.3936(2) 0.250000(10) 1.0898(3) 0.058(2) Uani 1.00 2 d S
C(14) C 0.42537(19) 0.1052(3) 0.9875(3) 0.0520(17) Uani 1.00 1 d .
C(15) C 0.47070(18) 0.1591(3) 0.8139(3) 0.0447(16) Uani 1.00 1 d .
C(16) C 0.3602(2) 0.2500 0.7592(3) 0.0283(17) Uani 1.00 2 d S
C(17) C 0.3648(2) 0.2500 0.6827(4) 0.037(2) Uani 1.00 2 d S
C(18) C 0.3656(2) 0.2500 0.5987(3) 0.0300(17) Uani 1.00 2 d S
C(19) C 0.3167(2) 0.2500 0.5554(3) 0.035(2) Uani 1.00 2 d S
C(20) C 0.29282(19) 0.1811(3) 0.5360(2) 0.0456(16) Uani 1.00 1 d .
C(21) C 0.2453(2) 0.1815(3) 0.4965(3) 0.0532(18) Uani 1.00 1 d .
C(22) C 0.2229(2) 0.250000(10) 0.4772(4) 0.051(2) Uani 1.00 2 d S
C(23) C 0.4129(2) 0.2500 0.5501(3) 0.0337(19) Uani 1.00 2 d S
C(24) C 0.4599(3) 0.250000(10) 0.5864(4) 0.064(2) Uani 1.00 2 d S
C(25) C 0.5046(3) 0.250000(10) 0.5422(5) 0.081(3) Uani 1.00 2 d S
C(26) C 0.4992(3) 0.250000(10) 0.4562(5) 0.076(3) Uani 1.00 2 d S
C(27) C 0.4549(3) 0.250000(10) 0.4170(4) 0.066(3) Uani 1.00 2 d S
C(28) C 0.4097(2) 0.250000(10) 0.4617(4) 0.054(2) Uani 1.00 2 d S
C(29) C 0.1712(2) 0.2500 0.2517(3) 0.0288(18) Uani 1.00 2 d S
C(30) C 0.19874(16) 0.1824(3) 0.2537(2) 0.0322(13) Uani 1.00 1 d .
C(31) C 0.25136(16) 0.1824(3) 0.2583(2) 0.0371(14) Uani 1.00 1 d .
C(32) C 0.2781(2) 0.250000(10) 0.2607(4) 0.042(2) Uani 1.00 2 d S
C(33) C 0.28045(19) 0.1082(3) 0.2631(2) 0.0462(17) Uani 1.00 1 d .
C(34) C 0.0981(2) 0.2500 0.3587(3) 0.0283(18) Uani 1.00 2 d S
C(35) C 0.09563(16) 0.1818(3) 0.4039(2) 0.0303(13) Uani 1.00 1 d .
C(36) C 0.09002(16) 0.1822(2) 0.4910(2) 0.0286(12) Uani 1.00 1 d .
C(37) C 0.0870(2) 0.250000(10) 0.5337(3) 0.0291(18) Uani 1.00 2 d S
C(38) C 0.08767(18) 0.1074(3) 0.5349(2) 0.0365(14) Uani 1.00 1 d .
C(39) C 0.08196(16) 0.1747(3) 0.2143(2) 0.0297(12) Uani 1.00 1 d .
C(40) C 0.03562(17) 0.1482(3) 0.2432(2) 0.0387(14) Uani 1.00 1 d .
C(41) C 0.01005(19) 0.0855(3) 0.2064(2) 0.0450(16) Uani 1.00 1 d .
C(42) C 0.03091(18) 0.0490(3) 0.1381(2) 0.0436(15) Uani 1.00 1 d .
C(43) C 0.07618(17) 0.0757(3) 0.1073(2) 0.0366(14) Uani 1.00 1 d .
C(44) C 0.10148(16) 0.1369(3) 0.1455(2) 0.0313(13) Uani 1.00 1 d .
C(45) C -0.0390(2) 0.0621(4) 0.2395(4) 0.0667(18) Uiso 1.00 1 d .
C(46) C 0.0989(2) 0.0357(4) 0.0345(3) 0.0535(19) Uani 1.00 1 d .
B(1) B 0.1092(2) 0.2500 0.2570(4) 0.033(2) Uani 1.00 2 d S
H(1) H 0.2687 0.1864 0.7071 0.042 Uiso 1.00 1 c R
H(2) H 0.1828 0.1454 0.6603 0.055 Uiso 1.00 1 c R
H(3) H 0.1361 0.0903 0.7839 0.054 Uiso 1.00 1 c R
H(4) H 0.1932 0.0927 0.9040 0.044 Uiso 1.00 1 c R
H(5) H 0.3588 0.0461 0.8904 0.050 Uiso 1.00 1 c R
H(6) H 0.3051 0.0209 0.8629 0.050 Uiso 1.00 1 c R
H(7) H 0.3219 0.0385 0.7308 0.062 Uiso 1.00 1 c R
H(8) H 0.3755 0.0159 0.7614 0.062 Uiso 1.00 1 c R
H(9) H 0.3618 0.1017 0.7484 0.062 Uiso 1.00 1 c R
H(10) H 0.3087 0.1529 1.0311 0.042 Uiso 1.00 1 c R
H(11) H 0.2535 0.1659 1.0019 0.042 Uiso 1.00 1 c R
H(12) H 0.2348 0.0437 1.0088 0.064 Uiso 1.00 1 c R
H(13) H 0.2753 0.0473 1.0783 0.064 Uiso 1.00 1 c R
H(14) H 0.2899 0.0179 0.9908 0.064 Uiso 1.00 1 c R
H(15) H 0.3578 0.2500 1.0940 0.070 Uiso 1.00 2 c R
H(16) H 0.4068 0.2054 1.1160 0.070 Uiso 1.00 1 c R
H(17) H 0.4575 0.0969 1.0121 0.062 Uiso 1.00 1 c R
H(18) H 0.3997 0.0992 1.0281 0.062 Uiso 1.00 1 c R
H(19) H 0.4203 0.0689 0.9443 0.062 Uiso 1.00 1 c R
H(20) H 0.4552 0.1098 0.8138 0.054 Uiso 1.00 1 c R
H(21) H 0.5056 0.1539 0.8267 0.054 Uiso 1.00 1 c R
H(22) H 0.4671 0.1819 0.7608 0.054 Uiso 1.00 1 c R
H(23) H 0.3086 0.1336 0.5494 0.055 Uiso 1.00 1 c R
H(24) H 0.2290 0.1344 0.4834 0.064 Uiso 1.00 1 c R
H(25) H 0.1911 0.2500 0.4498 0.061 Uiso 1.00 2 c R
H(26) H 0.4618 0.2500 0.6451 0.076 Uiso 1.00 2 c R
H(27) H 0.5367 0.2500 0.5685 0.097 Uiso 1.00 2 c R
H(28) H 0.5291 0.2500 0.4236 0.091 Uiso 1.00 2 c R
H(29) H 0.4541 0.2500 0.3582 0.079 Uiso 1.00 2 c R
H(30) H 0.3779 0.2500 0.4344 0.065 Uiso 1.00 2 c R
H(31) H 0.1813 0.1347 0.2518 0.039 Uiso 1.00 1 c R
H(32) H 0.3140 0.2500 0.2638 0.050 Uiso 1.00 2 c R
H(33) H 0.0977 0.1341 0.3756 0.036 Uiso 1.00 1 c R
H(34) H 0.0829 0.2500 0.5921 0.035 Uiso 1.00 2 c R
H(35) H 0.0206 0.1732 0.2894 0.046 Uiso 1.00 1 c R
H(36) H 0.0143 0.0064 0.1132 0.052 Uiso 1.00 1 c R
H(37) H 0.1331 0.1532 0.1236 0.038 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zr Zr -2.967 0.560
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P(1) Ru(1) P(1) 95.30(4) yes . 3_555
P(1) Ru(1) C(10) 106.00(10) yes . .
P(1) Ru(1) C(11) 92.16(12) yes . .
P(1) Ru(1) C(11) 141.51(12) yes . 3_555
P(1) Ru(1) C(12) 113.75(12) yes . .
P(1) Ru(1) C(12) 150.05(12) yes . 3_555
P(1) Ru(1) C(16) 92.20(12) yes . .
P(1) Ru(1) C(10) 106.00(10) yes 3_555 .
P(1) Ru(1) C(11) 141.51(12) yes 3_555 .
P(1) Ru(1) C(11) 92.16(12) yes 3_555 3_555
P(1) Ru(1) C(12) 150.05(12) yes 3_555 .
P(1) Ru(1) C(12) 113.75(12) yes 3_555 3_555
P(1) Ru(1) C(16) 92.20(12) yes 3_555 .
C(10) Ru(1) C(11) 36.10(15) yes . .
C(10) Ru(1) C(11) 36.10(15) yes . 3_555
C(10) Ru(1) C(12) 60.40(18) yes . .
C(10) Ru(1) C(12) 60.40(18) yes . 3_555
C(10) Ru(1) C(16) 152.6(2) yes . .
C(11) Ru(1) C(11) 60.54(18) yes . 3_555
C(11) Ru(1) C(12) 36.42(15) yes . .
C(11) Ru(1) C(12) 60.77(16) yes . 3_555
C(11) Ru(1) C(16) 125.22(18) yes . .
C(11) Ru(1) C(12) 60.77(16) yes 3_555 .
C(11) Ru(1) C(12) 36.42(15) yes 3_555 3_555
C(11) Ru(1) C(16) 125.22(18) yes 3_555 .
C(12) Ru(1) C(12) 36.57(17) yes . 3_555
C(12) Ru(1) C(16) 93.7(2) yes . .
C(12) Ru(1) C(16) 93.7(2) yes 3_555 .
Cl(1) Zr(1) Cl(2) 97.46(6) yes . .
Cl(1) Zr(1) C(1) 92.79(10) yes . .
Cl(1) Zr(1) C(1) 92.79(10) yes . 3_555
Cl(1) Zr(1) C(2) 126.02(10) yes . .
Cl(1) Zr(1) C(2) 126.02(10) yes . 3_555
Cl(1) Zr(1) C(3) 131.20(12) yes . .
Cl(1) Zr(1) C(3) 131.20(12) yes . 3_555
Cl(1) Zr(1) C(4) 99.89(11) yes . .
Cl(1) Zr(1) C(4) 99.89(11) yes . 3_555
Cl(1) Zr(1) C(5) 79.27(11) yes . .
Cl(1) Zr(1) C(5) 79.27(11) yes . 3_555
Cl(2) Zr(1) C(1) 134.43(10) yes . .
Cl(2) Zr(1) C(1) 134.43(10) yes . 3_555
Cl(2) Zr(1) C(2) 118.05(10) yes . .
Cl(2) Zr(1) C(2) 118.05(10) yes . 3_555
Cl(2) Zr(1) C(3) 86.75(11) yes . .
Cl(2) Zr(1) C(3) 86.75(11) yes . 3_555
Cl(2) Zr(1) C(4) 79.78(11) yes . .
Cl(2) Zr(1) C(4) 79.78(11) yes . 3_555
Cl(2) Zr(1) C(5) 105.62(10) yes . .
Cl(2) Zr(1) C(5) 105.62(10) yes . 3_555
C(1) Zr(1) C(1) 88.87(15) yes . 3_555
C(1) Zr(1) C(2) 33.32(13) yes . .
C(1) Zr(1) C(2) 89.60(15) yes . 3_555
C(1) Zr(1) C(3) 54.61(15) yes . .
C(1) Zr(1) C(3) 118.27(15) yes . 3_555
C(1) Zr(1) C(4) 54.70(15) yes . .
C(1) Zr(1) C(4) 141.63(15) yes . 3_555
C(1) Zr(1) C(5) 33.62(14) yes . .
C(1) Zr(1) C(5) 119.92(15) yes . 3_555
C(1) Zr(1) C(2) 89.60(15) yes 3_555 .
C(1) Zr(1) C(2) 33.32(13) yes 3_555 3_555
C(1) Zr(1) C(3) 118.27(15) yes 3_555 .
C(1) Zr(1) C(3) 54.61(15) yes 3_555 3_555
C(1) Zr(1) C(4) 141.63(15) yes 3_555 .
C(1) Zr(1) C(4) 54.70(15) yes 3_555 3_555
C(1) Zr(1) C(5) 119.92(15) yes 3_555 .
C(1) Zr(1) C(5) 33.62(14) yes 3_555 3_555
C(2) Zr(1) C(2) 72.58(15) yes . 3_555
C(2) Zr(1) C(3) 31.97(14) yes . .
C(2) Zr(1) C(3) 92.39(16) yes . 3_555
C(2) Zr(1) C(4) 53.82(15) yes . .
C(2) Zr(1) C(4) 124.12(15) yes . 3_555
C(2) Zr(1) C(5) 53.88(15) yes . .
C(2) Zr(1) C(5) 122.42(15) yes . 3_555
C(2) Zr(1) C(3) 92.39(16) yes 3_555 .
C(2) Zr(1) C(3) 31.97(14) yes 3_555 3_555
C(2) Zr(1) C(4) 124.12(15) yes 3_555 .
C(2) Zr(1) C(4) 53.82(15) yes 3_555 3_555
C(2) Zr(1) C(5) 122.42(15) yes 3_555 .
C(2) Zr(1) C(5) 53.88(15) yes 3_555 3_555
C(3) Zr(1) C(3) 97.51(17) yes . 3_555
C(3) Zr(1) C(4) 32.88(16) yes . .
C(3) Zr(1) C(4) 128.52(17) yes . 3_555
C(3) Zr(1) C(5) 53.17(16) yes . .
C(3) Zr(1) C(5) 146.15(16) yes . 3_555
C(3) Zr(1) C(4) 128.52(17) yes 3_555 .
C(3) Zr(1) C(4) 32.88(16) yes 3_555 3_555
C(3) Zr(1) C(5) 146.15(16) yes 3_555 .
C(3) Zr(1) C(5) 53.17(16) yes 3_555 3_555
C(4) Zr(1) C(4) 153.14(16) yes . 3_555
C(4) Zr(1) C(5) 31.32(15) yes . .
C(4) Zr(1) C(5) 174.59(15) yes . 3_555
C(4) Zr(1) C(5) 174.59(15) yes 3_555 .
C(4) Zr(1) C(5) 31.32(15) yes 3_555 3_555
C(5) Zr(1) C(5) 143.95(15) yes . 3_555
Ru(1) P(1) C(1) 122.45(17) yes . .
Ru(1) P(1) C(6) 112.93(16) yes . .
Ru(1) P(1) C(8) 113.78(16) yes . .
C(1) P(1) C(6) 98.2(2) yes . .
C(1) P(1) C(8) 102.58(19) yes . .
C(6) P(1) C(8) 104.5(2) yes . .
Zr(1) C(1) P(1) 129.5(2) yes . .
Zr(1) C(1) C(2) 74.5(2) yes . .
Zr(1) C(1) C(5) 74.3(2) yes . .
P(1) C(1) C(2) 126.1(3) yes . .
P(1) C(1) C(5) 126.8(3) yes . .
C(2) C(1) C(5) 104.6(3) yes . .
Zr(1) C(2) C(1) 72.2(2) yes . .
Zr(1) C(2) C(3) 74.1(2) yes . .
C(1) C(2) C(3) 109.0(3) yes . .
Zr(1) C(3) C(2) 73.9(3) yes . .
Zr(1) C(3) C(4) 73.1(3) yes . .
C(2) C(3) C(4) 108.1(4) yes . .
Zr(1) C(4) C(3) 74.0(3) yes . .
Zr(1) C(4) C(5) 74.7(3) yes . .
C(3) C(4) C(5) 108.3(4) yes . .
Zr(1) C(5) C(1) 72.0(2) yes . .
Zr(1) C(5) C(4) 74.0(3) yes . .
C(1) C(5) C(4) 109.8(4) yes . .
P(1) C(6) C(7) 115.8(3) yes . .
P(1) C(8) C(9) 118.2(3) yes . .
Ru(1) C(10) C(11) 72.1(3) yes . .
Ru(1) C(10) C(11) 72.1(3) yes . 3_555
Ru(1) C(10) C(13) 133.9(4) yes . .
C(11) C(10) C(11) 109.0(5) yes . 3_555
C(11) C(10) C(13) 124.6(2) yes . .
C(11) C(10) C(13) 124.6(2) yes 3_555 .
Ru(1) C(11) C(10) 71.8(3) yes . .
Ru(1) C(11) C(12) 70.3(2) yes . .
Ru(1) C(11) C(14) 134.0(3) yes . .
C(10) C(11) C(12) 107.1(4) yes . .
C(10) C(11) C(14) 124.7(4) yes . .
C(12) C(11) C(14) 126.7(4) yes . .
Ru(1) C(12) C(11) 73.3(2) yes . .
Ru(1) C(12) C(12) 71.7(2) yes . 3_555
Ru(1) C(12) C(15) 126.4(3) yes . .
C(11) C(12) C(12) 108.4(4) yes . 3_555
C(11) C(12) C(15) 125.8(4) yes . .
C(12) C(12) C(15) 125.4(4) yes 3_555 .
Ru(1) C(16) C(17) 170.9(5) yes . .
C(16) C(17) C(18) 175.1(6) yes . .
C(17) C(18) C(19) 117.6(5) yes . .
C(17) C(18) C(23) 122.9(5) yes . .
C(19) C(18) C(23) 119.5(4) yes . .
C(18) C(19) C(20) 120.4(3) yes . .
C(18) C(19) C(20) 120.4(3) yes . 3_555
C(20) C(19) C(20) 119.1(5) yes . 3_555
C(19) C(20) C(21) 120.1(5) yes . .
C(20) C(21) C(22) 119.7(5) yes . .
C(21) C(22) C(21) 121.3(6) yes . 3_555
C(18) C(23) C(24) 122.7(5) yes . .
C(18) C(23) C(28) 118.7(5) yes . .
C(24) C(23) C(28) 118.6(6) yes . .
C(23) C(24) C(25) 123.6(7) yes . .
C(24) C(25) C(26) 115.3(7) yes . .
C(25) C(26) C(27) 124.3(8) yes . .
C(26) C(27) C(28) 120.4(7) yes . .
C(23) C(28) C(27) 117.8(6) yes . .
C(30) C(29) C(30) 116.5(4) yes . 3_555
C(30) C(29) B(1) 121.6(2) yes . .
C(30) C(29) B(1) 121.6(2) yes 3_555 .
C(29) C(30) C(31) 121.8(4) yes . .
C(30) C(31) C(32) 121.0(5) yes . .
C(30) C(31) C(33) 120.9(4) yes . .
C(32) C(31) C(33) 118.1(4) yes . .
C(31) C(32) C(31) 117.9(5) yes . 3_555
F(1) C(33) F(2) 101.7(4) yes . .
F(1) C(33) F(3) 104.9(5) yes . .
F(1) C(33) C(31) 113.5(4) yes . .
F(2) C(33) F(3) 108.5(4) yes . .
F(2) C(33) C(31) 113.5(4) yes . .
F(3) C(33) C(31) 113.7(4) yes . .
C(35) C(34) C(35) 116.5(4) yes . 3_555
C(35) C(34) B(1) 121.6(2) yes . .
C(35) C(34) B(1) 121.6(2) yes 3_555 .
C(34) C(35) C(36) 121.5(4) yes . .
C(35) C(36) C(37) 120.8(4) yes . .
C(35) C(36) C(38) 118.4(4) yes . .
C(37) C(36) C(38) 120.8(4) yes . .
C(36) C(37) C(36) 119.0(5) yes . 3_555
F(4) C(38) F(5) 105.0(4) yes . .
F(4) C(38) F(6) 106.9(3) yes . .
F(4) C(38) C(36) 112.9(3) yes . .
F(5) C(38) F(6) 105.5(3) yes . .
F(5) C(38) C(36) 111.4(3) yes . .
F(6) C(38) C(36) 114.4(4) yes . .
C(40) C(39) C(44) 116.1(4) yes . .
C(40) C(39) B(1) 120.5(4) yes . .
C(44) C(39) B(1) 123.2(4) yes . .
C(39) C(40) C(41) 122.3(4) yes . .
C(40) C(41) C(42) 119.9(4) yes . .
C(40) C(41) C(45) 119.0(4) yes . .
C(42) C(41) C(45) 121.1(5) yes . .
C(41) C(42) C(43) 118.6(5) yes . .
C(42) C(43) C(44) 120.8(4) yes . .
C(42) C(43) C(46) 118.6(4) yes . .
C(44) C(43) C(46) 120.6(4) yes . .
C(39) C(44) C(43) 122.3(4) yes . .
F(7) C(45) F(8) 116.5(6) yes . .
F(7) C(45) F(9) 94.5(5) yes . .
F(7) C(45) C(41) 115.5(6) yes . .
F(8) C(45) F(9) 98.0(5) yes . .
F(8) C(45) C(41) 116.6(5) yes . .
F(9) C(45) C(41) 111.4(5) yes . .
F(10) C(46) F(11) 103.9(4) yes . .
F(10) C(46) F(12) 110.1(5) yes . .
F(10) C(46) C(43) 114.6(5) yes . .
F(11) C(46) F(12) 102.6(4) yes . .
F(11) C(46) C(43) 111.0(5) yes . .
F(12) C(46) C(43) 113.6(4) yes . .
C(29) B(1) C(34) 103.0(4) yes . .
C(29) B(1) C(39) 114.5(3) yes . .
C(29) B(1) C(39) 114.5(3) yes . 3_555
C(34) B(1) C(39) 109.6(3) yes . .
C(34) B(1) C(39) 109.6(3) yes . 3_555
C(39) B(1) C(39) 105.5(4) yes . 3_555
Zr(1) C(2) H(1) 119.9 no . .
C(1) C(2) H(1) 125.5 no . .
C(3) C(2) H(1) 125.5 no . .
Zr(1) C(3) H(2) 118.9 no . .
C(2) C(3) H(2) 126.0 no . .
C(4) C(3) H(2) 126.0 no . .
Zr(1) C(4) H(3) 117.5 no . .
C(3) C(4) H(3) 125.8 no . .
C(5) C(4) H(3) 125.8 no . .
Zr(1) C(5) H(4) 120.5 no . .
C(1) C(5) H(4) 125.1 no . .
C(4) C(5) H(4) 125.1 no . .
P(1) C(6) H(5) 107.9 no . .
P(1) C(6) H(6) 107.9 no . .
C(7) C(6) H(5) 107.9 no . .
C(7) C(6) H(6) 107.9 no . .
H(5) C(6) H(6) 109.5 no . .
C(6) C(7) H(7) 109.5 no . .
C(6) C(7) H(8) 109.5 no . .
C(6) C(7) H(9) 109.5 no . .
H(7) C(7) H(8) 109.5 no . .
H(7) C(7) H(9) 109.5 no . .
H(8) C(7) H(9) 109.5 no . .
P(1) C(8) H(10) 107.2 no . .
P(1) C(8) H(11) 107.2 no . .
C(9) C(8) H(10) 107.2 no . .
C(9) C(8) H(11) 107.2 no . .
H(10) C(8) H(11) 109.5 no . .
C(8) C(9) H(12) 109.5 no . .
C(8) C(9) H(13) 109.5 no . .
C(8) C(9) H(14) 109.5 no . .
H(12) C(9) H(13) 109.5 no . .
H(12) C(9) H(14) 109.5 no . .
H(13) C(9) H(14) 109.5 no . .
C(10) C(13) H(15) 109.5 no . .
C(10) C(13) H(16) 109.5 no . .
C(10) C(13) H(16) 109.5 no . 3_555
H(15) C(13) H(16) 109.5 no . .
H(15) C(13) H(16) 109.5 no . 3_555
H(16) C(13) H(16) 109.5 no . 3_555
C(11) C(14) H(17) 109.5 no . .
C(11) C(14) H(18) 109.5 no . .
C(11) C(14) H(19) 109.5 no . .
H(17) C(14) H(18) 109.5 no . .
H(17) C(14) H(19) 109.5 no . .
H(18) C(14) H(19) 109.5 no . .
C(12) C(15) H(20) 109.5 no . .
C(12) C(15) H(21) 109.5 no . .
C(12) C(15) H(22) 109.5 no . .
H(20) C(15) H(21) 109.5 no . .
H(20) C(15) H(22) 109.5 no . .
H(21) C(15) H(22) 109.5 no . .
C(19) C(20) H(23) 119.9 no . .
C(21) C(20) H(23) 119.9 no . .
C(20) C(21) H(24) 120.2 no . .
C(22) C(21) H(24) 120.2 no . .
C(21) C(22) H(25) 119.4 no . .
C(21) C(22) H(25) 119.4 no 3_555 .
C(23) C(24) H(26) 118.2 no . .
C(25) C(24) H(26) 118.2 no . .
C(24) C(25) H(27) 122.4 no . .
C(26) C(25) H(27) 122.4 no . .
C(25) C(26) H(28) 117.9 no . .
C(27) C(26) H(28) 117.9 no . .
C(26) C(27) H(29) 119.8 no . .
C(28) C(27) H(29) 119.8 no . .
C(23) C(28) H(30) 121.1 no . .
C(27) C(28) H(30) 121.1 no . .
C(29) C(30) H(31) 119.1 no . .
C(31) C(30) H(31) 119.1 no . .
C(31) C(32) H(32) 121.0 no . .
C(31) C(32) H(32) 121.0 no 3_555 .
C(34) C(35) H(33) 119.3 no . .
C(36) C(35) H(33) 119.3 no . .
C(36) C(37) H(34) 120.5 no . .
C(36) C(37) H(34) 120.5 no 3_555 .
C(39) C(40) H(35) 118.8 no . .
C(41) C(40) H(35) 118.8 no . .
C(41) C(42) H(36) 120.7 no . .
C(43) C(42) H(36) 120.7 no . .
C(39) C(44) H(37) 118.9 no . .
C(43) C(44) H(37) 118.9 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru(1) P(1) 2.3175(13) yes .
Ru(1) P(1) 2.3175(13) yes 3_555
Ru(1) C(10) 2.297(6) yes .
Ru(1) C(11) 2.301(4) yes .
Ru(1) C(11) 2.301(4) yes 3_555
Ru(1) C(12) 2.261(4) yes .
Ru(1) C(12) 2.261(4) yes 3_555
Ru(1) C(16) 1.901(5) yes .
Zr(1) Cl(1) 2.4377(17) yes .
Zr(1) Cl(2) 2.4262(16) yes .
Zr(1) C(1) 2.486(4) yes .
Zr(1) C(1) 2.486(4) yes 3_555
Zr(1) C(2) 2.517(4) yes .
Zr(1) C(2) 2.517(4) yes 3_555
Zr(1) C(3) 2.520(5) yes .
Zr(1) C(3) 2.520(5) yes 3_555
Zr(1) C(4) 2.509(5) yes .
Zr(1) C(4) 2.509(5) yes 3_555
Zr(1) C(5) 2.516(5) yes .
Zr(1) C(5) 2.516(5) yes 3_555
P(1) C(1) 1.809(4) yes .
P(1) C(6) 1.834(5) yes .
P(1) C(8) 1.850(4) yes .
F(1) C(33) 1.338(7) yes .
F(2) C(33) 1.332(6) yes .
F(3) C(33) 1.281(6) yes .
F(4) C(38) 1.343(5) yes .
F(5) C(38) 1.358(5) yes .
F(6) C(38) 1.327(5) yes .
F(7) C(45) 1.256(9) yes .
F(8) C(45) 1.306(9) yes .
F(9) C(45) 1.367(8) yes .
F(10) C(46) 1.283(8) yes .
F(11) C(46) 1.341(7) yes .
F(12) C(46) 1.296(6) yes .
C(1) C(2) 1.434(5) yes .
C(1) C(5) 1.447(6) yes .
C(2) C(3) 1.387(6) yes .
C(3) C(4) 1.423(7) yes .
C(4) C(5) 1.356(6) yes .
C(6) C(7) 1.536(7) yes .
C(8) C(9) 1.531(7) yes .
C(10) C(11) 1.425(6) yes .
C(10) C(11) 1.425(6) yes 3_555
C(10) C(13) 1.525(8) yes .
C(11) C(12) 1.426(6) yes .
C(11) C(14) 1.469(7) yes .
C(12) C(12) 1.419(6) yes 3_555
C(12) C(15) 1.507(6) yes .
C(16) C(17) 1.243(8) yes .
C(17) C(18) 1.358(8) yes .
C(18) C(19) 1.469(8) yes .
C(18) C(23) 1.477(8) yes .
C(19) C(20) 1.391(6) yes .
C(19) C(20) 1.391(6) yes 3_555
C(20) C(21) 1.408(7) yes .
C(21) C(22) 1.367(7) yes .
C(23) C(24) 1.375(9) yes .
C(23) C(28) 1.430(9) yes .
C(24) C(25) 1.380(11) yes .
C(25) C(26) 1.397(11) yes .
C(26) C(27) 1.332(12) yes .
C(27) C(28) 1.398(10) yes .
C(29) C(30) 1.383(5) yes .
C(29) C(30) 1.383(5) yes 3_555
C(29) B(1) 1.643(9) yes .
C(30) C(31) 1.393(5) yes .
C(31) C(32) 1.373(6) yes .
C(31) C(33) 1.505(8) yes .
C(34) C(35) 1.395(5) yes .
C(34) C(35) 1.395(5) yes 3_555
C(34) B(1) 1.670(9) yes .
C(35) C(36) 1.415(5) yes .
C(36) C(37) 1.369(5) yes .
C(36) C(38) 1.483(7) yes .
C(39) C(40) 1.389(6) yes .
C(39) C(44) 1.391(6) yes .
C(39) B(1) 1.647(6) yes .
C(40) C(41) 1.415(7) yes .
C(41) C(42) 1.388(7) yes .
C(41) C(45) 1.462(8) yes .
C(42) C(43) 1.378(6) yes .
C(43) C(44) 1.401(7) yes .
C(43) C(46) 1.493(7) yes .
C(2) H(1) 0.950 no .
C(3) H(2) 0.950 no .
C(4) H(3) 0.950 no .
C(5) H(4) 0.950 no .
C(6) H(5) 0.950 no .
C(6) H(6) 0.950 no .
C(7) H(7) 0.950 no .
C(7) H(8) 0.950 no .
C(7) H(9) 0.950 no .
C(8) H(10) 0.950 no .
C(8) H(11) 0.950 no .
C(9) H(12) 0.950 no .
C(9) H(13) 0.950 no .
C(9) H(14) 0.950 no .
C(13) H(15) 0.950 no .
C(13) H(16) 0.950 no .
C(13) H(16) 0.950 no 3_555
C(14) H(17) 0.950 no .
C(14) H(18) 0.950 no .
C(14) H(19) 0.950 no .
C(15) H(20) 0.950 no .
C(15) H(21) 0.950 no .
C(15) H(22) 0.950 no .
C(20) H(23) 0.950 no .
C(21) H(24) 0.950 no .
C(22) H(25) 0.950 no .
C(24) H(26) 0.950 no .
C(25) H(27) 0.950 no .
C(26) H(28) 0.950 no .
C(27) H(29) 0.950 no .
C(28) H(30) 0.950 no .
C(30) H(31) 0.950 no .
C(32) H(32) 0.950 no .
C(35) H(33) 0.950 no .
C(37) H(34) 0.950 no .
C(40) H(35) 0.950 no .
C(42) H(36) 0.950 no .
C(44) H(37) 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(2) F(6) 3.415(3) .
Cl(2) F(6) 3.415(3) 3_555
F(1) C(3) 3.558(7) 4_554
F(1) C(4) 3.471(6) 4_554
F(1) C(5) 3.506(6) 4_554
F(1) C(6) 3.426(6) 4_554
F(1) C(7) 3.245(6) 4_554
F(1) C(9) 3.583(6) 1_554
F(2) F(7) 3.014(6) 8_555
F(2) C(9) 3.456(6) 1_554
F(3) C(5) 3.574(7) 4_554
F(3) C(20) 3.584(6) .
F(3) C(21) 3.315(7) .
F(4) F(4) 3.402(4) 5_556
F(4) F(9) 3.239(5) 5_556
F(4) C(14) 3.102(6) 4_554
F(4) C(14) 3.276(5) 8_456
F(5) C(6) 3.492(6) 4_554
F(5) C(9) 3.382(6) 4_554
F(5) C(14) 3.257(6) 4_554
F(6) Cl(2) 3.415(3) .
F(6) F(8) 3.535(6) 5_556
F(6) F(9) 3.143(6) 5_556
F(6) C(3) 3.287(5) .
F(6) C(4) 3.454(5) .
F(6) C(15) 3.405(5) 8_456
F(7) F(2) 3.014(6) 8_455
F(7) C(13) 3.548(7) 6_456
F(8) F(6) 3.535(6) 5_556
F(8) F(11) 3.176(6) 5_555
F(8) C(4) 3.495(7) 5_556
F(9) F(4) 3.239(5) 5_556
F(9) F(6) 3.143(6) 5_556
F(9) C(14) 3.498(7) 8_456
F(11) F(8) 3.176(6) 5_555
F(11) C(5) 3.529(6) 1_554
F(12) C(5) 3.586(6) 1_554
F(12) C(9) 3.242(6) 1_554
C(3) F(1) 3.558(7) 4_555
C(3) F(6) 3.287(5) .
C(4) F(1) 3.471(6) 4_555
C(4) F(6) 3.454(5) .
C(4) F(8) 3.495(7) 5_556
C(5) F(1) 3.506(6) 4_555
C(5) F(3) 3.574(7) 4_555
C(5) F(11) 3.529(6) 1_556
C(5) F(12) 3.586(6) 1_556
C(6) F(1) 3.426(6) 4_555
C(6) F(5) 3.492(6) 4_555
C(7) F(1) 3.245(6) 4_555
C(9) F(1) 3.583(6) 1_556
C(9) F(2) 3.456(6) 1_556
C(9) F(5) 3.382(6) 4_555
C(9) F(12) 3.242(6) 1_556
C(13) F(7) 3.548(7) 6_556
C(13) F(7) 3.548(7) 8_556
C(14) F(4) 3.102(6) 4_555
C(14) F(4) 3.276(5) 8_556
C(14) F(5) 3.257(6) 4_555
C(14) F(9) 3.498(7) 8_556
C(15) F(6) 3.405(5) 8_556
C(20) F(3) 3.584(6) .
C(21) F(3) 3.315(7) .
Cl(1) H(27) 3.397 6_456
Cl(1) H(37) 3.197 1_556
Cl(1) H(37) 3.197 3_556
Cl(2) H(21) 3.256 6_456
Cl(2) H(21) 3.256 8_456
Cl(2) H(22) 3.589 6_456
Cl(2) H(22) 3.589 8_456
Cl(2) H(27) 3.050 6_456
Cl(2) H(34) 2.853 .
F(1) H(6) 2.769 4_554
F(1) H(7) 2.485 4_554
F(1) H(8) 3.591 4_554
F(1) H(13) 2.687 1_554
F(2) H(10) 3.030 1_554
F(2) H(13) 2.629 1_554
F(2) H(15) 3.313 1_554
F(2) H(16) 3.283 1_554
F(3) H(4) 3.415 4_554
F(3) H(6) 3.365 4_554
F(3) H(23) 3.538 .
F(3) H(24) 3.070 .
F(4) H(17) 2.837 4_554
F(4) H(17) 2.453 8_456
F(4) H(18) 3.214 4_554
F(4) H(19) 2.753 4_554
F(4) H(19) 3.405 8_456
F(4) H(21) 3.172 8_456
F(5) H(2) 3.125 .
F(5) H(5) 2.776 4_554
F(5) H(6) 3.358 4_554
F(5) H(13) 3.355 4_554
F(5) H(14) 2.616 4_554
F(5) H(17) 3.563 4_554
F(5) H(18) 2.903 4_554
F(5) H(19) 2.843 4_554
F(5) H(24) 3.007 .
F(6) H(2) 2.653 .
F(6) H(3) 3.005 .
F(6) H(21) 2.478 8_456
F(7) H(16) 2.660 8_456
F(7) H(18) 3.590 8_456
F(7) H(29) 3.039 6_455
F(8) H(3) 2.576 5_556
F(8) H(21) 3.588 4_554
F(9) H(16) 3.468 8_456
F(9) H(17) 2.921 8_456
F(9) H(18) 3.197 8_456
F(9) H(20) 3.317 4_554
F(9) H(21) 3.416 4_554
F(10) H(23) 3.449 4_554
F(10) H(36) 3.347 5_555
F(11) H(3) 3.175 1_554
F(11) H(4) 2.921 1_554
F(11) H(27) 3.402 6_455
F(11) H(36) 3.335 5_555
F(12) H(4) 2.659 1_554
F(12) H(7) 3.473 4_554
F(12) H(12) 2.347 1_554
F(12) H(13) 3.443 1_554
F(12) H(23) 3.130 4_554
C(7) H(31) 3.373 4_555
C(9) H(24) 3.322 4_555
C(13) H(32) 3.514 1_556
C(21) H(14) 3.594 4_554
C(29) H(25) 3.243 .
C(30) H(25) 3.385 .
C(32) H(15) 3.420 1_554
C(33) H(6) 3.572 4_554
C(33) H(13) 3.172 1_554
C(34) H(25) 2.865 .
C(35) H(25) 2.886 .
C(36) H(25) 2.997 .
C(37) H(21) 3.538 6_456
C(37) H(21) 3.538 8_456
C(37) H(25) 3.068 .
C(38) H(2) 3.297 .
C(38) H(17) 3.528 8_456
C(38) H(19) 3.406 4_554
C(38) H(21) 3.219 8_456
C(39) H(8) 3.583 4_554
C(39) H(28) 2.939 6_455
C(40) H(28) 3.230 6_455
C(40) H(29) 3.236 6_455
C(41) H(28) 3.585 6_455
C(41) H(29) 3.387 6_455
C(42) H(8) 3.371 4_554
C(43) H(8) 3.221 4_554
C(43) H(28) 3.316 6_455
C(44) H(8) 3.309 4_554
C(44) H(28) 2.963 6_455
C(46) H(4) 3.411 1_554
H(2) F(5) 3.125 .
H(2) F(6) 2.653 .
H(2) C(38) 3.297 .
H(2) H(34) 3.392 .
H(3) F(6) 3.005 .
H(3) F(8) 2.576 5_556
H(3) F(11) 3.175 1_556
H(4) F(3) 3.415 4_555
H(4) F(11) 2.921 1_556
H(4) F(12) 2.659 1_556
H(4) C(46) 3.411 1_556
H(5) F(5) 2.776 4_555
H(5) H(33) 3.348 4_555
H(6) F(1) 2.769 4_555
H(6) F(3) 3.365 4_555
H(6) F(5) 3.358 4_555
H(6) C(33) 3.572 4_555
H(6) H(24) 3.450 4_555
H(6) H(31) 3.268 4_555
H(7) F(1) 2.485 4_555
H(7) F(12) 3.473 4_555
H(7) H(31) 3.034 4_555
H(8) F(1) 3.591 4_555
H(8) C(39) 3.583 4_555
H(8) C(42) 3.371 4_555
H(8) C(43) 3.221 4_555
H(8) C(44) 3.309 4_555
H(8) H(31) 3.024 4_555
H(8) H(33) 3.274 4_555
H(10) F(2) 3.030 1_556
H(12) F(12) 2.347 1_556
H(12) H(23) 3.356 4_555
H(12) H(24) 3.270 4_555
H(13) F(1) 2.687 1_556
H(13) F(2) 2.629 1_556
H(13) F(5) 3.355 4_555
H(13) F(12) 3.443 1_556
H(13) C(33) 3.172 1_556
H(13) H(24) 3.516 4_555
H(14) F(5) 2.616 4_555
H(14) C(21) 3.594 4_555
H(14) H(24) 2.700 4_555
H(15) F(2) 3.313 1_556
H(15) F(2) 3.313 3_556
H(15) C(32) 3.420 1_556
H(15) H(32) 2.979 1_556
H(16) F(2) 3.283 1_556
H(16) F(7) 2.660 8_556
H(16) F(9) 3.468 8_556
H(16) H(32) 3.512 1_556
H(16) H(35) 3.421 8_556
H(17) F(4) 2.837 4_555
H(17) F(4) 2.453 8_556
H(17) F(5) 3.563 4_555
H(17) F(9) 2.921 8_556
H(17) C(38) 3.528 8_556
H(18) F(4) 3.214 4_555
H(18) F(5) 2.903 4_555
H(18) F(7) 3.590 8_556
H(18) F(9) 3.197 8_556
H(19) F(4) 2.753 4_555
H(19) F(4) 3.405 8_556
H(19) F(5) 2.843 4_555
H(19) C(38) 3.406 4_555
H(20) F(9) 3.317 4_555
H(21) Cl(2) 3.256 6_556
H(21) F(4) 3.172 8_556
H(21) F(6) 2.478 8_556
H(21) F(8) 3.588 4_555
H(21) F(9) 3.416 4_555
H(21) C(37) 3.538 6_556
H(21) C(38) 3.219 8_556
H(21) H(34) 2.949 6_556
H(22) Cl(2) 3.589 6_556
H(23) F(3) 3.538 .
H(23) F(10) 3.449 4_555
H(23) F(12) 3.130 4_555
H(23) H(12) 3.356 4_554
H(24) F(3) 3.070 .
H(24) F(5) 3.007 .
H(24) C(9) 3.322 4_554
H(24) H(6) 3.450 4_554
H(24) H(12) 3.270 4_554
H(24) H(13) 3.516 4_554
H(24) H(14) 2.700 4_554
H(25) C(29) 3.243 .
H(25) C(30) 3.385 .
H(25) C(30) 3.385 3_555
H(25) C(34) 2.865 .
H(25) C(35) 2.886 .
H(25) C(35) 2.886 3_555
H(25) C(36) 2.997 .
H(25) C(36) 2.997 3_555
H(25) C(37) 3.068 .
H(25) H(33) 3.406 .
H(25) H(33) 3.406 3_555
H(27) Cl(1) 3.397 6_556
H(27) Cl(2) 3.050 6_556
H(27) F(11) 3.402 6_555
H(27) F(11) 3.402 8_555
H(28) C(39) 2.939 6_555
H(28) C(39) 2.939 8_555
H(28) C(40) 3.230 6_555
H(28) C(40) 3.230 8_555
H(28) C(41) 3.585 6_555
H(28) C(41) 3.585 8_555
H(28) C(43) 3.316 6_555
H(28) C(43) 3.316 8_555
H(28) C(44) 2.963 6_555
H(28) C(44) 2.963 8_555
H(28) H(37) 3.313 6_555
H(28) H(37) 3.313 8_555
H(29) F(7) 3.039 6_555
H(29) F(7) 3.039 8_555
H(29) C(40) 3.236 6_555
H(29) C(40) 3.236 8_555
H(29) C(41) 3.387 6_555
H(29) C(41) 3.387 8_555
H(29) H(35) 3.251 6_555
H(29) H(35) 3.251 8_555
H(30) H(32) 3.232 .
H(31) C(7) 3.373 4_554
H(31) H(6) 3.268 4_554
H(31) H(7) 3.034 4_554
H(31) H(8) 3.024 4_554
H(32) C(13) 3.514 1_554
H(32) H(15) 2.979 1_554
H(32) H(16) 3.512 1_554
H(32) H(16) 3.512 3_554
H(32) H(30) 3.232 .
H(33) H(5) 3.348 4_554
H(33) H(8) 3.274 4_554
H(33) H(25) 3.406 .
H(34) Cl(2) 2.853 .
H(34) H(2) 3.392 .
H(34) H(2) 3.392 3_555
H(34) H(21) 2.949 6_456
H(34) H(21) 2.949 8_456
H(35) H(16) 3.421 8_456
H(35) H(29) 3.251 6_455
H(36) F(10) 3.347 5_555
H(36) F(11) 3.335 5_555
H(37) Cl(1) 3.197 1_554
H(37) H(28) 3.313 6_455
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_3
_geom_torsion_site_symmetry_4
P(1) Ru(1) P(1) C(1) -47.90(18) . 3_555 3_555
P(1) Ru(1) P(1) C(6) -164.84(17) . 3_555 3_555
P(1) Ru(1) P(1) C(8) 76.30(17) . 3_555 3_555
P(1) Ru(1) P(1) C(1) 47.90(18) 3_555 . .
P(1) Ru(1) P(1) C(6) 164.84(17) 3_555 . .
P(1) Ru(1) P(1) C(8) -76.30(17) 3_555 . .
P(1) Ru(1) C(10) C(11) 70.9(3) . . .
P(1) Ru(1) C(10) C(13) -50.24(5) . . .
P(1) Ru(1) C(10) C(11) -171.4(2) . . 3_555
C(10) Ru(1) P(1) C(1) 156.2(2) . . .
C(10) Ru(1) P(1) C(6) -86.8(2) . . .
C(10) Ru(1) P(1) C(8) 32.0(2) . . .
P(1) Ru(1) C(11) C(10) -114.6(2) . . .
P(1) Ru(1) C(11) C(12) 128.9(2) . . .
P(1) Ru(1) C(11) C(14) 6.5(4) . . .
C(11) Ru(1) P(1) C(1) -169.9(2) . . .
C(11) Ru(1) P(1) C(6) -53.0(2) . . .
C(11) Ru(1) P(1) C(8) 65.9(2) . . .
P(1) Ru(1) C(11) C(12) 129.8(2) . 3_555 3_555
P(1) Ru(1) C(11) C(14) -107.8(4) . 3_555 3_555
P(1) Ru(1) C(11) C(10) 13.3(3) . 3_555 .
C(11) Ru(1) P(1) C(1) 148.1(2) 3_555 . .
C(11) Ru(1) P(1) C(6) -94.9(2) 3_555 . .
C(11) Ru(1) P(1) C(8) 23.9(2) 3_555 . .
P(1) Ru(1) C(12) C(11) -58.2(2) . . .
P(1) Ru(1) C(12) C(15) 64.4(4) . . .
P(1) Ru(1) C(12) C(12) -174.7(2) . . 3_555
C(12) Ru(1) P(1) C(1) -139.6(2) . . .
C(12) Ru(1) P(1) C(6) -22.6(2) . . .
C(12) Ru(1) P(1) C(8) 96.2(2) . . .
P(1) Ru(1) C(12) C(11) -106.8(3) . 3_555 3_555
P(1) Ru(1) C(12) C(15) 130.7(3) . 3_555 3_555
P(1) Ru(1) C(12) C(12) 9.7(3) . 3_555 .
C(12) Ru(1) P(1) C(1) -145.9(2) 3_555 . .
C(12) Ru(1) P(1) C(6) -28.9(2) 3_555 . .
C(12) Ru(1) P(1) C(8) 89.9(2) 3_555 . .
P(1) Ru(1) C(16) C(17) -132.31(3) . . .
C(16) Ru(1) P(1) C(1) -44.5(2) . . .
C(16) Ru(1) P(1) C(6) 72.4(2) . . .
C(16) Ru(1) P(1) C(8) -168.7(2) . . .
P(1) Ru(1) C(10) C(11) 171.4(2) 3_555 . .
P(1) Ru(1) C(10) C(13) 50.24(5) 3_555 . .
P(1) Ru(1) C(10) C(11) -70.9(3) 3_555 . 3_555
C(10) Ru(1) P(1) C(1) -156.2(2) . 3_555 3_555
C(10) Ru(1) P(1) C(6) 86.8(2) . 3_555 3_555
C(10) Ru(1) P(1) C(8) -32.0(2) . 3_555 3_555
P(1) Ru(1) C(11) C(10) -13.3(3) 3_555 . .
P(1) Ru(1) C(11) C(12) -129.8(2) 3_555 . .
P(1) Ru(1) C(11) C(14) 107.8(4) 3_555 . .
C(11) Ru(1) P(1) C(1) -148.1(2) . 3_555 3_555
C(11) Ru(1) P(1) C(6) 94.9(2) . 3_555 3_555
C(11) Ru(1) P(1) C(8) -23.9(2) . 3_555 3_555
P(1) Ru(1) C(11) C(12) -128.9(2) 3_555 3_555 3_555
P(1) Ru(1) C(11) C(14) -6.5(4) 3_555 3_555 3_555
P(1) Ru(1) C(11) C(10) 114.6(2) 3_555 3_555 .
C(11) Ru(1) P(1) C(1) 169.9(2) 3_555 3_555 3_555
C(11) Ru(1) P(1) C(6) 53.0(2) 3_555 3_555 3_555
C(11) Ru(1) P(1) C(8) -65.9(2) 3_555 3_555 3_555
P(1) Ru(1) C(12) C(11) 106.8(3) 3_555 . .
P(1) Ru(1) C(12) C(15) -130.7(3) 3_555 . .
P(1) Ru(1) C(12) C(12) -9.7(3) 3_555 . 3_555
C(12) Ru(1) P(1) C(1) 145.9(2) . 3_555 3_555
C(12) Ru(1) P(1) C(6) 28.9(2) . 3_555 3_555
C(12) Ru(1) P(1) C(8) -89.9(2) . 3_555 3_555
P(1) Ru(1) C(12) C(11) 58.2(2) 3_555 3_555 3_555
P(1) Ru(1) C(12) C(15) -64.4(4) 3_555 3_555 3_555
P(1) Ru(1) C(12) C(12) 174.7(2) 3_555 3_555 .
C(12) Ru(1) P(1) C(1) 139.6(2) 3_555 3_555 3_555
C(12) Ru(1) P(1) C(6) 22.6(2) 3_555 3_555 3_555
C(12) Ru(1) P(1) C(8) -96.2(2) 3_555 3_555 3_555
P(1) Ru(1) C(16) C(17) 132.31(3) 3_555 . .
C(16) Ru(1) P(1) C(1) 44.5(2) . 3_555 3_555
C(16) Ru(1) P(1) C(6) -72.4(2) . 3_555 3_555
C(16) Ru(1) P(1) C(8) 168.7(2) . 3_555 3_555
C(10) Ru(1) C(11) C(12) -116.5(4) . . .
C(10) Ru(1) C(11) C(14) 121.1(5) . . .
C(11) Ru(1) C(10) C(13) -121.2(2) . . .
C(11) Ru(1) C(10) C(11) 117.6(4) . . 3_555
C(10) Ru(1) C(11) C(12) 116.5(4) . 3_555 3_555
C(10) Ru(1) C(11) C(14) -121.1(5) . 3_555 3_555
C(11) Ru(1) C(10) C(11) -117.6(4) 3_555 . .
C(11) Ru(1) C(10) C(13) 121.2(2) 3_555 . .
C(10) Ru(1) C(12) C(11) 37.3(2) . . .
C(10) Ru(1) C(12) C(15) 159.9(4) . . .
C(10) Ru(1) C(12) C(12) -79.2(2) . . 3_555
C(12) Ru(1) C(10) C(11) -37.7(2) . . .
C(12) Ru(1) C(10) C(13) -158.85(14) . . .
C(12) Ru(1) C(10) C(11) 80.0(3) . . 3_555
C(10) Ru(1) C(12) C(11) -37.3(2) . 3_555 3_555
C(10) Ru(1) C(12) C(15) -159.9(4) . 3_555 3_555
C(10) Ru(1) C(12) C(12) 79.2(2) . 3_555 .
C(12) Ru(1) C(10) C(11) -80.0(3) 3_555 . .
C(12) Ru(1) C(10) C(13) 158.85(14) 3_555 . .
C(12) Ru(1) C(10) C(11) 37.7(2) 3_555 . 3_555
C(16) Ru(1) C(10) C(11) -58.8(2) . . .
C(16) Ru(1) C(10) C(11) 58.8(2) . . 3_555
C(11) Ru(1) C(11) C(12) 79.7(2) . 3_555 3_555
C(11) Ru(1) C(11) C(14) -157.9(5) . 3_555 3_555
C(11) Ru(1) C(11) C(10) -36.8(2) . 3_555 .
C(11) Ru(1) C(11) C(10) 36.8(2) 3_555 . .
C(11) Ru(1) C(11) C(12) -79.7(2) 3_555 . .
C(11) Ru(1) C(11) C(14) 157.9(5) 3_555 . .
C(11) Ru(1) C(12) C(15) 122.6(5) . . .
C(11) Ru(1) C(12) C(12) -116.5(3) . . 3_555
C(12) Ru(1) C(11) C(10) 116.5(4) . . .
C(12) Ru(1) C(11) C(14) -122.4(5) . . .
C(11) Ru(1) C(12) C(11) -79.0(3) . 3_555 3_555
C(11) Ru(1) C(12) C(15) 158.4(4) . 3_555 3_555
C(11) Ru(1) C(12) C(12) 37.5(2) . 3_555 .
C(12) Ru(1) C(11) C(10) 78.9(3) 3_555 . .
C(12) Ru(1) C(11) C(12) -37.7(2) 3_555 . .
C(12) Ru(1) C(11) C(14) -160.1(5) 3_555 . .
C(11) Ru(1) C(16) C(17) -38.10(17) . . .
C(16) Ru(1) C(11) C(10) 151.2(2) . . .
C(16) Ru(1) C(11) C(12) 34.7(3) . . .
C(16) Ru(1) C(11) C(14) -87.8(4) . . .
C(11) Ru(1) C(12) C(11) 79.0(3) 3_555 . .
C(11) Ru(1) C(12) C(15) -158.4(4) 3_555 . .
C(11) Ru(1) C(12) C(12) -37.5(2) 3_555 . 3_555
C(12) Ru(1) C(11) C(12) 37.7(2) . 3_555 3_555
C(12) Ru(1) C(11) C(14) 160.1(5) . 3_555 3_555
C(12) Ru(1) C(11) C(10) -78.9(3) . 3_555 .
C(11) Ru(1) C(12) C(15) -122.6(5) 3_555 3_555 3_555
C(11) Ru(1) C(12) C(12) 116.5(3) 3_555 3_555 .
C(12) Ru(1) C(11) C(14) 122.4(5) 3_555 3_555 3_555
C(12) Ru(1) C(11) C(10) -116.5(4) 3_555 3_555 .
C(11) Ru(1) C(16) C(17) 38.10(17) 3_555 . .
C(16) Ru(1) C(11) C(12) -34.7(3) . 3_555 3_555
C(16) Ru(1) C(11) C(14) 87.8(4) . 3_555 3_555
C(16) Ru(1) C(11) C(10) -151.2(2) . 3_555 .
C(12) Ru(1) C(12) C(11) -116.5(3) . 3_555 3_555
C(12) Ru(1) C(12) C(15) 120.9(5) . 3_555 3_555
C(12) Ru(1) C(12) C(11) 116.5(3) 3_555 . .
C(12) Ru(1) C(12) C(15) -120.9(5) 3_555 . .
C(12) Ru(1) C(16) C(17) -18.33(12) . . .
C(16) Ru(1) C(12) C(11) -152.3(2) . . .
C(16) Ru(1) C(12) C(15) -29.7(4) . . .
C(16) Ru(1) C(12) C(12) 91.2(2) . . 3_555
C(12) Ru(1) C(16) C(17) 18.33(12) 3_555 . .
C(16) Ru(1) C(12) C(11) 152.3(2) . 3_555 3_555
C(16) Ru(1) C(12) C(15) 29.7(4) . 3_555 3_555
C(16) Ru(1) C(12) C(12) -91.2(2) . 3_555 .
Cl(1) Zr(1) C(1) P(1) -59.4(2) . . .
Cl(1) Zr(1) C(1) C(2) 176.3(2) . . .
Cl(1) Zr(1) C(1) C(5) 65.8(2) . . .
Cl(1) Zr(1) C(1) P(1) 59.4(2) . 3_555 3_555
Cl(1) Zr(1) C(1) C(2) -176.3(2) . 3_555 3_555
Cl(1) Zr(1) C(1) C(5) -65.8(2) . 3_555 3_555
Cl(1) Zr(1) C(2) C(1) -4.6(3) . . .
Cl(1) Zr(1) C(2) C(3) 111.9(2) . . .
Cl(1) Zr(1) C(2) C(1) 4.6(3) . 3_555 3_555
Cl(1) Zr(1) C(2) C(3) -111.9(2) . 3_555 3_555
Cl(1) Zr(1) C(3) C(2) -94.2(3) . . .
Cl(1) Zr(1) C(3) C(4) 20.9(3) . . .
Cl(1) Zr(1) C(3) C(2) 94.2(3) . 3_555 3_555
Cl(1) Zr(1) C(3) C(4) -20.9(3) . 3_555 3_555
Cl(1) Zr(1) C(4) C(3) -164.2(2) . . .
Cl(1) Zr(1) C(4) C(5) -49.5(2) . . .
Cl(1) Zr(1) C(4) C(3) 164.2(2) . 3_555 3_555
Cl(1) Zr(1) C(4) C(5) 49.5(2) . 3_555 3_555
Cl(1) Zr(1) C(5) C(1) -112.0(2) . . .
Cl(1) Zr(1) C(5) C(4) 130.4(2) . . .
Cl(1) Zr(1) C(5) C(1) 112.0(2) . 3_555 3_555
Cl(1) Zr(1) C(5) C(4) -130.4(2) . 3_555 3_555
Cl(2) Zr(1) C(1) P(1) -162.64(19) . . .
Cl(2) Zr(1) C(1) C(2) 73.0(3) . . .
Cl(2) Zr(1) C(1) C(5) -37.5(3) . . .
Cl(2) Zr(1) C(1) P(1) 162.64(19) . 3_555 3_555
Cl(2) Zr(1) C(1) C(2) -73.0(3) . 3_555 3_555
Cl(2) Zr(1) C(1) C(5) 37.5(3) . 3_555 3_555
Cl(2) Zr(1) C(2) C(1) -129.3(2) . . .
Cl(2) Zr(1) C(2) C(3) -12.8(3) . . .
Cl(2) Zr(1) C(2) C(1) 129.3(2) . 3_555 3_555
Cl(2) Zr(1) C(2) C(3) 12.8(3) . 3_555 3_555
Cl(2) Zr(1) C(3) C(2) 168.7(2) . . .
Cl(2) Zr(1) C(3) C(4) -76.1(2) . . .
Cl(2) Zr(1) C(3) C(2) -168.7(2) . 3_555 3_555
Cl(2) Zr(1) C(3) C(4) 76.1(2) . 3_555 3_555
Cl(2) Zr(1) C(4) C(3) 99.9(2) . . .
Cl(2) Zr(1) C(4) C(5) -145.3(2) . . .
Cl(2) Zr(1) C(4) C(3) -99.9(2) . 3_555 3_555
Cl(2) Zr(1) C(4) C(5) 145.3(2) . 3_555 3_555
Cl(2) Zr(1) C(5) C(1) 153.2(2) . . .
Cl(2) Zr(1) C(5) C(4) 35.5(2) . . .
Cl(2) Zr(1) C(5) C(1) -153.2(2) . 3_555 3_555
Cl(2) Zr(1) C(5) C(4) -35.5(2) . 3_555 3_555
C(1) Zr(1) C(1) P(1) -33.4(2) . 3_555 3_555
C(1) Zr(1) C(1) C(2) 91.0(2) . 3_555 3_555
C(1) Zr(1) C(1) C(5) -158.5(2) . 3_555 3_555
C(1) Zr(1) C(1) P(1) 33.4(2) 3_555 . .
C(1) Zr(1) C(1) C(2) -91.0(2) 3_555 . .
C(1) Zr(1) C(1) C(5) 158.5(2) 3_555 . .
C(1) Zr(1) C(2) C(3) 116.5(4) . . .
C(2) Zr(1) C(1) P(1) 124.4(4) . . .
C(2) Zr(1) C(1) C(5) -110.5(3) . . .
C(1) Zr(1) C(2) C(1) -88.5(2) . 3_555 3_555
C(1) Zr(1) C(2) C(3) 154.9(3) . 3_555 3_555
C(2) Zr(1) C(1) P(1) 66.7(2) 3_555 . .
C(2) Zr(1) C(1) C(2) -57.7(2) 3_555 . .
C(2) Zr(1) C(1) C(5) -168.2(2) 3_555 . .
C(1) Zr(1) C(3) C(2) -37.1(2) . . .
C(1) Zr(1) C(3) C(4) 78.1(3) . . .
C(3) Zr(1) C(1) P(1) 159.9(3) . . .
C(3) Zr(1) C(1) C(2) 35.5(2) . . .
C(3) Zr(1) C(1) C(5) -74.9(2) . . .
C(1) Zr(1) C(3) C(2) -28.8(3) . 3_555 3_555
C(1) Zr(1) C(3) C(4) -143.9(2) . 3_555 3_555
C(3) Zr(1) C(1) P(1) 81.4(3) 3_555 . .
C(3) Zr(1) C(1) C(2) -42.9(3) 3_555 . .
C(3) Zr(1) C(1) C(5) -153.4(2) 3_555 . .
C(1) Zr(1) C(4) C(3) -77.8(2) . . .
C(1) Zr(1) C(4) C(5) 36.9(2) . . .
C(4) Zr(1) C(1) P(1) -159.5(3) . . .
C(4) Zr(1) C(1) C(2) 76.1(2) . . .
C(4) Zr(1) C(1) C(5) -34.3(2) . . .
C(1) Zr(1) C(4) C(3) 56.7(3) . 3_555 3_555
C(1) Zr(1) C(4) C(5) -58.0(3) . 3_555 3_555
C(4) Zr(1) C(1) P(1) 50.4(4) 3_555 . .
C(4) Zr(1) C(1) C(2) -74.0(3) 3_555 . .
C(4) Zr(1) C(1) C(5) 175.6(2) 3_555 . .
C(1) Zr(1) C(5) C(4) -117.6(4) . . .
C(5) Zr(1) C(1) P(1) -125.2(4) . . .
C(5) Zr(1) C(1) C(2) 110.5(3) . . .
C(1) Zr(1) C(5) C(1) 25.0(3) . 3_555 3_555
C(1) Zr(1) C(5) C(4) 142.6(2) . 3_555 3_555
C(5) Zr(1) C(1) P(1) 19.9(3) 3_555 . .
C(5) Zr(1) C(1) C(2) -104.5(2) 3_555 . .
C(5) Zr(1) C(1) C(5) 145.0(2) 3_555 . .
C(1) Zr(1) C(2) C(1) 88.5(2) 3_555 . .
C(1) Zr(1) C(2) C(3) -154.9(3) 3_555 . .
C(2) Zr(1) C(1) P(1) -66.7(2) . 3_555 3_555
C(2) Zr(1) C(1) C(2) 57.7(2) . 3_555 3_555
C(2) Zr(1) C(1) C(5) 168.2(2) . 3_555 3_555
C(1) Zr(1) C(2) C(3) -116.5(4) 3_555 3_555 3_555
C(2) Zr(1) C(1) P(1) -124.4(4) 3_555 3_555 3_555
C(2) Zr(1) C(1) C(5) 110.5(3) 3_555 3_555 3_555
C(1) Zr(1) C(3) C(2) 28.8(3) 3_555 . .
C(1) Zr(1) C(3) C(4) 143.9(2) 3_555 . .
C(3) Zr(1) C(1) P(1) -81.4(3) . 3_555 3_555
C(3) Zr(1) C(1) C(2) 42.9(3) . 3_555 3_555
C(3) Zr(1) C(1) C(5) 153.4(2) . 3_555 3_555
C(1) Zr(1) C(3) C(2) 37.1(2) 3_555 3_555 3_555
C(1) Zr(1) C(3) C(4) -78.1(3) 3_555 3_555 3_555
C(3) Zr(1) C(1) P(1) -159.9(3) 3_555 3_555 3_555
C(3) Zr(1) C(1) C(2) -35.5(2) 3_555 3_555 3_555
C(3) Zr(1) C(1) C(5) 74.9(2) 3_555 3_555 3_555
C(1) Zr(1) C(4) C(3) -56.7(3) 3_555 . .
C(1) Zr(1) C(4) C(5) 58.0(3) 3_555 . .
C(4) Zr(1) C(1) P(1) -50.4(4) . 3_555 3_555
C(4) Zr(1) C(1) C(2) 74.0(3) . 3_555 3_555
C(4) Zr(1) C(1) C(5) -175.6(2) . 3_555 3_555
C(1) Zr(1) C(4) C(3) 77.8(2) 3_555 3_555 3_555
C(1) Zr(1) C(4) C(5) -36.9(2) 3_555 3_555 3_555
C(4) Zr(1) C(1) P(1) 159.5(3) 3_555 3_555 3_555
C(4) Zr(1) C(1) C(2) -76.1(2) 3_555 3_555 3_555
C(4) Zr(1) C(1) C(5) 34.3(2) 3_555 3_555 3_555
C(1) Zr(1) C(5) C(1) -25.0(3) 3_555 . .
C(1) Zr(1) C(5) C(4) -142.6(2) 3_555 . .
C(5) Zr(1) C(1) P(1) -19.9(3) . 3_555 3_555
C(5) Zr(1) C(1) C(2) 104.5(2) . 3_555 3_555
C(5) Zr(1) C(1) C(5) -145.0(2) . 3_555 3_555
C(1) Zr(1) C(5) C(4) 117.6(4) 3_555 3_555 3_555
C(5) Zr(1) C(1) P(1) 125.2(4) 3_555 3_555 3_555
C(5) Zr(1) C(1) C(2) -110.5(3) 3_555 3_555 3_555
C(2) Zr(1) C(2) C(1) -117.7(2) . 3_555 3_555
C(2) Zr(1) C(2) C(3) 125.8(3) . 3_555 3_555
C(2) Zr(1) C(2) C(1) 117.7(2) 3_555 . .
C(2) Zr(1) C(2) C(3) -125.8(3) 3_555 . .
C(2) Zr(1) C(3) C(4) 115.1(4) . . .
C(3) Zr(1) C(2) C(1) -116.5(4) . . .
C(2) Zr(1) C(3) C(2) -50.7(3) . 3_555 3_555
C(2) Zr(1) C(3) C(4) -165.9(2) . 3_555 3_555
C(3) Zr(1) C(2) C(1) 143.1(2) 3_555 . .
C(3) Zr(1) C(2) C(3) -100.4(3) 3_555 . .
C(2) Zr(1) C(4) C(3) -36.4(2) . . .
C(2) Zr(1) C(4) C(5) 78.3(2) . . .
C(4) Zr(1) C(2) C(1) -79.0(3) . . .
C(4) Zr(1) C(2) C(3) 37.5(3) . . .
C(2) Zr(1) C(4) C(3) 17.1(3) . 3_555 3_555
C(2) Zr(1) C(4) C(5) -97.6(3) . 3_555 3_555
C(4) Zr(1) C(2) C(1) 133.9(2) 3_555 . .
C(4) Zr(1) C(2) C(3) -109.6(3) 3_555 . .
C(2) Zr(1) C(5) C(1) 39.6(2) . . .
C(2) Zr(1) C(5) C(4) -78.1(3) . . .
C(5) Zr(1) C(2) C(1) -40.0(2) . . .
C(5) Zr(1) C(2) C(3) 76.6(3) . . .
C(2) Zr(1) C(5) C(1) -14.1(3) . 3_555 3_555
C(2) Zr(1) C(5) C(4) 103.6(2) . 3_555 3_555
C(5) Zr(1) C(2) C(1) 96.3(2) 3_555 . .
C(5) Zr(1) C(2) C(3) -147.2(2) 3_555 . .
C(2) Zr(1) C(3) C(2) 50.7(3) 3_555 . .
C(2) Zr(1) C(3) C(4) 165.9(2) 3_555 . .
C(3) Zr(1) C(2) C(1) -143.1(2) . 3_555 3_555
C(3) Zr(1) C(2) C(3) 100.4(3) . 3_555 3_555
C(2) Zr(1) C(3) C(4) -115.1(4) 3_555 3_555 3_555
C(3) Zr(1) C(2) C(1) 116.5(4) 3_555 3_555 3_555
C(2) Zr(1) C(4) C(3) -17.1(3) 3_555 . .
C(2) Zr(1) C(4) C(5) 97.6(3) 3_555 . .
C(4) Zr(1) C(2) C(1) -133.9(2) . 3_555 3_555
C(4) Zr(1) C(2) C(3) 109.6(3) . 3_555 3_555
C(2) Zr(1) C(4) C(3) 36.4(2) 3_555 3_555 3_555
C(2) Zr(1) C(4) C(5) -78.3(2) 3_555 3_555 3_555
C(4) Zr(1) C(2) C(1) 79.0(3) 3_555 3_555 3_555
C(4) Zr(1) C(2) C(3) -37.5(3) 3_555 3_555 3_555
C(2) Zr(1) C(5) C(1) 14.1(3) 3_555 . .
C(2) Zr(1) C(5) C(4) -103.6(2) 3_555 . .
C(5) Zr(1) C(2) C(1) -96.3(2) . 3_555 3_555
C(5) Zr(1) C(2) C(3) 147.2(2) . 3_555 3_555
C(2) Zr(1) C(5) C(1) -39.6(2) 3_555 3_555 3_555
C(2) Zr(1) C(5) C(4) 78.1(3) 3_555 3_555 3_555
C(5) Zr(1) C(2) C(1) 40.0(2) 3_555 3_555 3_555
C(5) Zr(1) C(2) C(3) -76.6(3) 3_555 3_555 3_555
C(3) Zr(1) C(3) C(2) -82.4(3) . 3_555 3_555
C(3) Zr(1) C(3) C(4) 162.4(2) . 3_555 3_555
C(3) Zr(1) C(3) C(2) 82.4(3) 3_555 . .
C(3) Zr(1) C(3) C(4) -162.4(2) 3_555 . .
C(3) Zr(1) C(4) C(5) 114.7(4) . . .
C(4) Zr(1) C(3) C(2) -115.1(4) . . .
C(3) Zr(1) C(4) C(3) -22.5(3) . 3_555 3_555
C(3) Zr(1) C(4) C(5) -137.2(2) . 3_555 3_555
C(4) Zr(1) C(3) C(2) 94.5(3) 3_555 . .
C(4) Zr(1) C(3) C(4) -150.3(2) 3_555 . .
C(3) Zr(1) C(5) C(1) 79.6(2) . . .
C(3) Zr(1) C(5) C(4) -38.0(2) . . .
C(5) Zr(1) C(3) C(2) -79.0(3) . . .
C(5) Zr(1) C(3) C(4) 36.2(2) . . .
C(3) Zr(1) C(5) C(1) -45.1(4) . 3_555 3_555
C(3) Zr(1) C(5) C(4) 72.6(3) . 3_555 3_555
C(5) Zr(1) C(3) C(2) 55.2(4) 3_555 . .
C(5) Zr(1) C(3) C(4) 170.3(2) 3_555 . .
C(3) Zr(1) C(4) C(3) 22.5(3) 3_555 . .
C(3) Zr(1) C(4) C(5) 137.2(2) 3_555 . .
C(4) Zr(1) C(3) C(2) -94.5(3) . 3_555 3_555
C(4) Zr(1) C(3) C(4) 150.3(2) . 3_555 3_555
C(3) Zr(1) C(4) C(5) -114.7(4) 3_555 3_555 3_555
C(4) Zr(1) C(3) C(2) 115.1(4) 3_555 3_555 3_555
C(3) Zr(1) C(5) C(1) 45.1(4) 3_555 . .
C(3) Zr(1) C(5) C(4) -72.6(3) 3_555 . .
C(5) Zr(1) C(3) C(2) -55.2(4) . 3_555 3_555
C(5) Zr(1) C(3) C(4) -170.3(2) . 3_555 3_555
C(3) Zr(1) C(5) C(1) -79.6(2) 3_555 3_555 3_555
C(3) Zr(1) C(5) C(4) 38.0(2) 3_555 3_555 3_555
C(5) Zr(1) C(3) C(2) 79.0(3) 3_555 3_555 3_555
C(5) Zr(1) C(3) C(4) -36.2(2) 3_555 3_555 3_555
C(4) Zr(1) C(4) C(3) -59.0(4) . 3_555 3_555
C(4) Zr(1) C(4) C(5) -173.7(3) . 3_555 3_555
C(4) Zr(1) C(4) C(3) 59.0(4) 3_555 . .
C(4) Zr(1) C(4) C(5) 173.7(3) 3_555 . .
C(4) Zr(1) C(5) C(1) 117.6(4) . . .
C(5) Zr(1) C(4) C(3) -114.7(4) . . .
C(4) Zr(1) C(5) C(1) 30.5(18) . 3_555 3_555
C(4) Zr(1) C(5) C(4) 148.2(16) . 3_555 3_555
C(5) Zr(1) C(4) C(3) -83.7(17) 3_555 . .
C(5) Zr(1) C(4) C(5) 31.1(18) 3_555 . .
C(4) Zr(1) C(5) C(1) -30.5(18) 3_555 . .
C(4) Zr(1) C(5) C(4) -148.2(16) 3_555 . .
C(5) Zr(1) C(4) C(3) 83.7(17) . 3_555 3_555
C(5) Zr(1) C(4) C(5) -31.1(18) . 3_555 3_555
C(4) Zr(1) C(5) C(1) -117.6(4) 3_555 3_555 3_555
C(5) Zr(1) C(4) C(3) 114.7(4) 3_555 3_555 3_555
C(5) Zr(1) C(5) C(1) 57.6(3) . 3_555 3_555
C(5) Zr(1) C(5) C(4) 175.3(2) . 3_555 3_555
C(5) Zr(1) C(5) C(1) -57.6(3) 3_555 . .
C(5) Zr(1) C(5) C(4) -175.3(2) 3_555 . .
Ru(1) P(1) C(1) Zr(1) -53.1(3) . . .
Ru(1) P(1) C(1) C(2) 46.8(5) . . .
Ru(1) P(1) C(1) C(5) -153.5(3) . . .
Ru(1) P(1) C(6) C(7) -60.2(3) . . .
Ru(1) P(1) C(8) C(9) -147.0(3) . . .
C(1) P(1) C(6) C(7) 70.3(3) . . .
C(6) P(1) C(1) Zr(1) -177.1(2) . . .
C(6) P(1) C(1) C(2) -77.1(4) . . .
C(6) P(1) C(1) C(5) 82.6(4) . . .
C(1) P(1) C(8) C(9) 78.6(3) . . .
C(8) P(1) C(1) Zr(1) 76.0(3) . . .
C(8) P(1) C(1) C(2) 176.0(4) . . .
C(8) P(1) C(1) C(5) -24.3(5) . . .
C(6) P(1) C(8) C(9) -23.4(4) . . .
C(8) P(1) C(6) C(7) 175.7(3) . . .
Zr(1) C(1) C(2) C(3) -65.5(3) . . .
Zr(1) C(1) C(5) C(4) 64.9(3) . . .
P(1) C(1) C(2) Zr(1) -127.9(4) . . .
P(1) C(1) C(2) C(3) 166.6(4) . . .
P(1) C(1) C(5) Zr(1) 127.9(4) . . .
P(1) C(1) C(5) C(4) -167.2(4) . . .
C(2) C(1) C(5) Zr(1) -68.9(3) . . .
C(2) C(1) C(5) C(4) -4.0(5) . . .
C(5) C(1) C(2) Zr(1) 68.8(3) . . .
C(5) C(1) C(2) C(3) 3.3(5) . . .
Zr(1) C(2) C(3) C(4) -65.7(3) . . .
C(1) C(2) C(3) Zr(1) 64.3(3) . . .
C(1) C(2) C(3) C(4) -1.4(6) . . .
Zr(1) C(3) C(4) C(5) -67.4(3) . . .
C(2) C(3) C(4) Zr(1) 66.2(3) . . .
C(2) C(3) C(4) C(5) -1.2(6) . . .
Zr(1) C(4) C(5) C(1) -63.6(3) . . .
C(3) C(4) C(5) Zr(1) 66.9(4) . . .
C(3) C(4) C(5) C(1) 3.3(6) . . .
Ru(1) C(10) C(11) C(12) 61.8(3) . . .
Ru(1) C(10) C(11) C(14) -131.5(4) . . .
Ru(1) C(10) C(11) C(12) -61.8(3) . 3_555 3_555
Ru(1) C(10) C(11) C(14) 131.5(4) . 3_555 3_555
C(11) C(10) C(11) Ru(1) 63.1(3) . 3_555 .
C(11) C(10) C(11) C(12) 1.3(5) . 3_555 3_555
C(11) C(10) C(11) C(14) -165.4(4) . 3_555 3_555
C(11) C(10) C(11) Ru(1) -63.1(3) 3_555 . .
C(11) C(10) C(11) C(12) -1.3(5) 3_555 . .
C(11) C(10) C(11) C(14) 165.4(4) 3_555 . .
C(13) C(10) C(11) Ru(1) 131.5(6) . . .
C(13) C(10) C(11) C(12) -166.8(5) . . .
C(13) C(10) C(11) C(14) -0.0(8) . . .
C(13) C(10) C(11) Ru(1) -131.5(6) . 3_555 .
C(13) C(10) C(11) C(12) 166.8(5) . 3_555 3_555
C(13) C(10) C(11) C(14) 0.0(8) . 3_555 3_555
Ru(1) C(11) C(12) C(15) -123.2(4) . . .
Ru(1) C(11) C(12) C(12) 63.6(2) . . 3_555
C(10) C(11) C(12) Ru(1) -62.8(3) . . .
C(10) C(11) C(12) C(15) 174.0(4) . . .
C(10) C(11) C(12) C(12) 0.8(5) . . 3_555
C(14) C(11) C(12) Ru(1) 130.8(4) . . .
C(14) C(11) C(12) C(15) 7.6(7) . . .
C(14) C(11) C(12) C(12) -165.6(4) . . 3_555
Ru(1) C(12) C(12) C(11) 64.6(2) . 3_555 3_555
Ru(1) C(12) C(12) C(15) -122.2(4) . 3_555 3_555
C(11) C(12) C(12) Ru(1) -64.6(2) . 3_555 .
C(11) C(12) C(12) C(15) 173.2(3) . 3_555 3_555
C(15) C(12) C(12) Ru(1) 122.2(4) . 3_555 .
C(15) C(12) C(12) C(11) -173.2(3) . 3_555 3_555
C(17) C(18) C(19) C(20) -88.8(4) . . .
C(17) C(18) C(19) C(20) 88.8(4) . . 3_555
C(23) C(18) C(19) C(20) 91.2(4) . . .
C(23) C(18) C(19) C(20) -91.2(4) . . 3_555
C(18) C(19) C(20) C(21) 178.3(4) . . .
C(18) C(19) C(20) C(21) -178.3(4) . 3_555 3_555
C(20) C(19) C(20) C(21) -0.6(7) . 3_555 3_555
C(20) C(19) C(20) C(21) 0.6(7) 3_555 . .
C(19) C(20) C(21) C(22) 0.2(5) . . .
C(20) C(21) C(22) C(21) -1.0(9) . . 3_555
C(30) C(29) C(30) C(31) -0.6(7) . 3_555 3_555
C(30) C(29) C(30) C(31) 0.6(7) 3_555 . .
C(30) C(29) B(1) C(34) 86.6(4) . . .
C(30) C(29) B(1) C(39) -32.4(7) . . .
C(30) C(29) B(1) C(39) -154.5(4) . . 3_555
B(1) C(29) C(30) C(31) -172.9(4) . . .
C(30) C(29) B(1) C(34) -86.6(4) 3_555 . .
C(30) C(29) B(1) C(39) 154.5(4) 3_555 . .
C(30) C(29) B(1) C(39) 32.4(7) 3_555 . 3_555
B(1) C(29) C(30) C(31) 172.9(4) . 3_555 3_555
C(29) C(30) C(31) C(32) -0.3(6) . . .
C(29) C(30) C(31) C(33) 178.1(4) . . .
C(30) C(31) C(32) C(31) -0.0(7) . . 3_555
C(30) C(31) C(33) F(1) 16.7(6) . . .
C(30) C(31) C(33) F(2) 132.2(4) . . .
C(30) C(31) C(33) F(3) -103.1(5) . . .
C(32) C(31) C(33) F(1) -164.8(4) . . .
C(32) C(31) C(33) F(2) -49.4(6) . . .
C(32) C(31) C(33) F(3) 75.4(6) . . .
C(33) C(31) C(32) C(31) -178.4(4) . . 3_555
C(35) C(34) C(35) C(36) -1.0(7) . 3_555 3_555
C(35) C(34) C(35) C(36) 1.0(7) 3_555 . .
C(35) C(34) B(1) C(29) -87.0(4) . . .
C(35) C(34) B(1) C(39) 35.3(6) . . .
C(35) C(34) B(1) C(39) 150.7(4) . . 3_555
B(1) C(34) C(35) C(36) 175.2(4) . . .
C(35) C(34) B(1) C(29) 87.0(4) 3_555 . .
C(35) C(34) B(1) C(39) -150.7(4) 3_555 . .
C(35) C(34) B(1) C(39) -35.3(6) 3_555 . 3_555
B(1) C(34) C(35) C(36) -175.2(4) . 3_555 3_555
C(34) C(35) C(36) C(37) -0.2(5) . . .
C(34) C(35) C(36) C(38) -180.0(3) . . .
C(35) C(36) C(37) C(36) -0.6(7) . . 3_555
C(35) C(36) C(38) F(4) -65.0(5) . . .
C(35) C(36) C(38) F(5) 52.8(5) . . .
C(35) C(36) C(38) F(6) 172.4(3) . . .
C(37) C(36) C(38) F(4) 115.2(5) . . .
C(37) C(36) C(38) F(5) -126.9(4) . . .
C(37) C(36) C(38) F(6) -7.4(6) . . .
C(38) C(36) C(37) C(36) 179.1(4) . . 3_555
C(40) C(39) C(44) C(43) -0.1(5) . . .
C(44) C(39) C(40) C(41) 1.4(7) . . .
C(40) C(39) B(1) C(29) 151.3(4) . . .
C(40) C(39) B(1) C(34) 36.1(6) . . .
C(40) C(39) B(1) C(39) -81.8(5) . . 3_555
B(1) C(39) C(40) C(41) 177.6(4) . . .
C(44) C(39) B(1) C(29) -32.8(6) . . .
C(44) C(39) B(1) C(34) -148.0(4) . . .
C(44) C(39) B(1) C(39) 94.0(5) . . 3_555
B(1) C(39) C(44) C(43) -176.2(4) . . .
C(39) C(40) C(41) C(42) -1.0(7) . . .
C(39) C(40) C(41) C(45) -178.8(5) . . .
C(40) C(41) C(42) C(43) -0.8(7) . . .
C(40) C(41) C(45) F(7) 43.1(7) . . .
C(40) C(41) C(45) F(8) -174.5(5) . . .
C(40) C(41) C(45) F(9) -63.2(7) . . .
C(42) C(41) C(45) F(7) -134.8(6) . . .
C(42) C(41) C(45) F(8) 7.7(9) . . .
C(42) C(41) C(45) F(9) 119.0(6) . . .
C(45) C(41) C(42) C(43) 177.0(5) . . .
C(41) C(42) C(43) C(44) 2.0(7) . . .
C(41) C(42) C(43) C(46) 179.2(4) . . .
C(42) C(43) C(44) C(39) -1.6(7) . . .
C(42) C(43) C(46) F(10) -17.0(7) . . .
C(42) C(43) C(46) F(11) 100.3(6) . . .
C(42) C(43) C(46) F(12) -144.7(5) . . .
C(44) C(43) C(46) F(10) 160.2(4) . . .
C(44) C(43) C(46) F(11) -82.5(6) . . .
C(44) C(43) C(46) F(12) 32.5(7) . . .
C(46) C(43) C(44) C(39) -178.8(4) . . .
