#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179338 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323594.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_4323594
loop_
_publ_author_name
'Adolphus A. H. van der Zeijden'
'Chris Mattheis'
'Roland Fröhlich'
'Frank Zippel'
_publ_section_title
;
 Aqua Complexes of [(2-Methoxyethyl)cyclopentadienyl]zirconium Trichloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4444
_journal_page_last               4450
_journal_paper_doi               10.1021/ic970245l
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C12 H25 Cl3 O4 S2 Zr'
_chemical_formula_weight         495.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                71.12(1)
_cell_angle_beta                 86.60(1)
_cell_angle_gamma                87.45(1)
_cell_formula_units_Z            2
_cell_length_a                   8.297(1)
_cell_length_b                   10.097(1)
_cell_length_c                   12.883(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.46
_cell_measurement_theta_min      18.53
_cell_volume                     1019.04(19)
_computing_cell_refinement       'Enraf Nonius EXPRESS'
_computing_data_collection       'Enraf Nonius EXPRESS'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Enraf Nonius MACH3'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4376
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   'empirical via \y scan data'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.186
_refine_ls_hydrogen_treatment
'at H2O from Diff.-Four., other calculated, all refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.186
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_obs          0.0491
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0948P)²+0.0735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1584
_refine_ls_wR_factor_obs         0.1453
_reflns_number_observed          2865
_reflns_number_total             4129
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970245l_2.cif
_cod_data_source_block           fro_519
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.0735P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.0735P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1019.0(2)
_cod_database_code               4323594
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zr1 Zr 0.22404(7) 0.28142(6) 0.29389(4) 0.0202(2) Uani 1 d . .
Cl1 Cl 0.3834(2) 0.2716(2) 0.45414(14) 0.0398(4) Uani 1 d . .
Cl2 Cl -0.0386(2) 0.2729(2) 0.40282(14) 0.0364(4) Uani 1 d . .
O1 O 0.1027(5) 0.3904(5) 0.1435(4) 0.0272(10) Uani 1 d . .
H1A H 0.0997(86) 0.4660(81) 0.1428(60) 0.033 Uiso 1 d . .
H1B H 0.0813(82) 0.3502(76) 0.0965(61) 0.033 Uiso 1 d . .
Cl3 Cl 0.0377(2) 0.7003(2) 0.02942(13) 0.0355(4) Uani 1 d . .
C1 C 0.2991(9) 0.0244(6) 0.3705(5) 0.035(2) Uani 1 d . .
H1 H 0.3355(9) -0.0094(6) 0.4423(5) 0.042 Uiso 1 calc R .
C2 C 0.1397(9) 0.0290(7) 0.3441(6) 0.037(2) Uani 1 d . .
H2 H 0.0511(9) -0.0019(7) 0.3938(6) 0.045 Uiso 1 calc R .
C3 C 0.1340(8) 0.0889(7) 0.2286(6) 0.0334(15) Uani 1 d . .
H3 H 0.0412(8) 0.1060(7) 0.1873(6) 0.040 Uiso 1 calc R .
C4 C 0.2948(7) 0.1179(6) 0.1874(5) 0.0262(13) Uani 1 d . .
H4 H 0.3270(7) 0.1582(6) 0.1130(5) 0.031 Uiso 1 calc R .
C5 C 0.3998(8) 0.0770(7) 0.2755(5) 0.0311(14) Uani 1 d . .
C6 C 0.5800(9) 0.0781(8) 0.2667(8) 0.048(2) Uani 1 d . .
H6A H 0.6199(9) 0.0924(8) 0.3323(8) 0.057 Uiso 1 calc R .
H6B H 0.6148(9) 0.1566(8) 0.2028(8) 0.057 Uiso 1 calc R .
C7 C 0.6542(9) -0.0583(8) 0.2552(7) 0.048(2) Uani 1 d . .
H7A H 0.7719(9) -0.0554(8) 0.2570(7) 0.058 Uiso 1 calc R .
H7B H 0.6172(9) -0.1365(8) 0.3188(7) 0.058 Uiso 1 calc R .
O4 O 0.6170(7) -0.0843(6) 0.1606(5) 0.059(2) Uani 1 d . .
C8 C 0.7180(13) -0.0123(11) 0.0697(8) 0.071(3) Uani 1 d . .
H8A H 0.6777(50) -0.0213(63) 0.0032(10) 0.106 Uiso 1 calc R .
H8B H 0.8268(23) -0.0519(49) 0.0796(28) 0.106 Uiso 1 calc R .
H8C H 0.7188(68) 0.0860(17) 0.0637(35) 0.106 Uiso 1 calc R .
O2 O 0.1977(5) 0.5010(4) 0.2865(3) 0.0250(9) Uani 1 d . .
S2 S 0.1472(2) 0.5599(2) 0.38051(12) 0.0272(3) Uani 1 d . .
C9 C -0.0174(10) 0.6759(9) 0.3280(6) 0.050(2) Uani 1 d . .
H9A H -0.0446(45) 0.7316(42) 0.3757(26) 0.075 Uiso 1 calc R .
H9B H -0.1100(22) 0.6223(9) 0.3247(43) 0.075 Uiso 1 calc R .
H9C H 0.0125(25) 0.7373(39) 0.2549(19) 0.075 Uiso 1 calc R .
C10 C 0.2974(9) 0.6826(9) 0.3710(7) 0.049(2) Uani 1 d . .
H10A H 0.2686(35) 0.7339(42) 0.4217(34) 0.073 Uiso 1 calc R .
H10B H 0.3055(48) 0.7474(37) 0.2967(14) 0.073 Uiso 1 calc R .
H10C H 0.4004(16) 0.6337(10) 0.3895(45) 0.073 Uiso 1 calc R .
O3 O 0.4332(5) 0.3778(4) 0.1950(3) 0.0281(9) Uani 1 d . .
S3 S 0.5254(2) 0.5021(2) 0.20523(13) 0.0289(4) Uani 1 d . .
C11 C 0.4739(9) 0.6468(8) 0.0891(6) 0.045(2) Uani 1 d . .
H11A H 0.5305(52) 0.7286(16) 0.0895(25) 0.067 Uiso 1 calc R .
H11B H 0.3583(13) 0.6655(37) 0.0921(24) 0.067 Uiso 1 calc R .
H11C H 0.5047(59) 0.6251(23) 0.0225(6) 0.067 Uiso 1 calc R .
C12 C 0.7250(8) 0.4685(9) 0.1660(7) 0.049(2) Uani 1 d . .
H12A H 0.7633(24) 0.3796(29) 0.2154(29) 0.074 Uiso 1 calc R .
H12B H 0.7930(15) 0.5426(31) 0.1691(44) 0.074 Uiso 1 calc R .
H12C H 0.7290(13) 0.4647(59) 0.0916(18) 0.074 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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
O3 Zr1 O1 82.1(2) . . ?
O3 Zr1 O2 76.2(2) . . ?
O1 Zr1 O2 73.6(2) . . ?
O3 Zr1 Cl1 85.50(12) . . ?
O1 Zr1 Cl1 153.54(14) . . ?
O2 Zr1 Cl1 80.76(12) . . ?
O3 Zr1 C4 78.0(2) . . ?
O1 Zr1 C4 80.3(2) . . ?
O2 Zr1 C4 145.4(2) . . ?
Cl1 Zr1 C4 119.75(15) . . ?
O3 Zr1 Cl2 156.34(12) . . ?
O1 Zr1 Cl2 90.03(13) . . ?
O2 Zr1 Cl2 80.14(11) . . ?
Cl1 Zr1 Cl2 92.11(6) . . ?
C4 Zr1 Cl2 122.73(15) . . ?
O3 Zr1 C3 109.3(2) . . ?
O1 Zr1 C3 75.7(2) . . ?
O2 Zr1 C3 147.7(2) . . ?
Cl1 Zr1 C3 130.6(2) . . ?
C4 Zr1 C3 32.8(2) . . ?
Cl2 Zr1 C3 90.1(2) . . ?
O3 Zr1 C1 105.3(2) . . ?
O1 Zr1 C1 128.3(2) . . ?
O2 Zr1 C1 158.1(2) . . ?
Cl1 Zr1 C1 77.6(2) . . ?
C4 Zr1 C1 53.0(2) . . ?
Cl2 Zr1 C1 97.1(2) . . ?
C3 Zr1 C1 53.2(2) . . ?
O3 Zr1 C2 128.0(2) . . ?
O1 Zr1 C2 104.7(2) . . ?
O2 Zr1 C2 155.7(2) . . ?
Cl1 Zr1 C2 101.3(2) . . ?
C4 Zr1 C2 53.6(2) . . ?
Cl2 Zr1 C2 75.6(2) . . ?
C3 Zr1 C2 32.6(2) . . ?
C1 Zr1 C2 31.6(2) . . ?
O3 Zr1 C5 75.6(2) . . ?
O1 Zr1 C5 111.9(2) . . ?
O2 Zr1 C5 150.1(2) . . ?
Cl1 Zr1 C5 87.23(15) . . ?
C4 Zr1 C5 32.6(2) . . ?
Cl2 Zr1 C5 127.9(2) . . ?
C3 Zr1 C5 54.4(2) . . ?
C1 Zr1 C5 32.2(2) . . ?
C2 Zr1 C5 53.7(2) . . ?
C2 C1 C5 110.9(6) . . ?
C2 C1 Zr1 74.8(4) . . ?
C5 C1 Zr1 74.5(4) . . ?
C1 C2 C3 107.5(6) . . ?
C1 C2 Zr1 73.6(4) . . ?
C3 C2 Zr1 72.7(4) . . ?
C4 C3 C2 106.8(6) . . ?
C4 C3 Zr1 73.1(4) . . ?
C2 C3 Zr1 74.7(4) . . ?
C3 C4 C5 109.5(6) . . ?
C3 C4 Zr1 74.2(4) . . ?
C5 C4 Zr1 75.4(3) . . ?
C1 C5 C4 105.3(6) . . ?
C1 C5 C6 128.0(6) . . ?
C4 C5 C6 126.5(6) . . ?
C1 C5 Zr1 73.3(4) . . ?
C4 C5 Zr1 72.0(3) . . ?
C6 C5 Zr1 123.5(5) . . ?
C5 C6 C7 112.2(6) . . ?
O4 C7 C6 114.5(6) . . ?
C7 O4 C8 112.1(7) . . ?
S2 O2 Zr1 128.1(2) . . ?
O2 S2 C10 103.4(3) . . ?
O2 S2 C9 103.5(3) . . ?
C10 S2 C9 99.8(4) . . ?
S3 O3 Zr1 126.7(2) . . ?
O3 S3 C12 103.4(3) . . ?
O3 S3 C11 105.2(3) . . ?
C12 S3 C11 100.0(4) . . ?
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
Zr1 O3 2.160(4) . ?
Zr1 O1 2.175(4) . ?
Zr1 O2 2.189(4) . ?
Zr1 Cl1 2.490(2) . ?
Zr1 C4 2.497(6) . ?
Zr1 Cl2 2.510(2) . ?
Zr1 C3 2.511(7) . ?
Zr1 C1 2.524(6) . ?
Zr1 C2 2.538(6) . ?
Zr1 C5 2.540(6) . ?
C1 C2 1.380(10) . ?
C1 C5 1.404(10) . ?
C2 C3 1.416(10) . ?
C3 C4 1.413(9) . ?
C4 C5 1.414(8) . ?
C5 C6 1.493(9) . ?
C6 C7 1.531(10) . ?
C7 O4 1.381(10) . ?
O4 C8 1.411(10) . ?
O2 S2 1.543(4) . ?
S2 C10 1.767(7) . ?
S2 C9 1.775(7) . ?
O3 S3 1.543(4) . ?
S3 C12 1.753(7) . ?
S3 C11 1.777(7) . ?
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
O3 Zr1 C1 C2 -140.5(4) . . . . ?
O1 Zr1 C1 C2 -48.5(5) . . . . ?
O2 Zr1 C1 C2 128.4(5) . . . . ?
Cl1 Zr1 C1 C2 137.8(4) . . . . ?
C4 Zr1 C1 C2 -78.9(4) . . . . ?
Cl2 Zr1 C1 C2 47.2(4) . . . . ?
C3 Zr1 C1 C2 -37.6(4) . . . . ?
C2 Zr1 C1 C2 0.0 . . . . ?
C5 Zr1 C1 C2 -117.3(6) . . . . ?
O3 Zr1 C1 C5 -23.1(4) . . . . ?
O1 Zr1 C1 C5 68.9(5) . . . . ?
O2 Zr1 C1 C5 -114.3(5) . . . . ?
Cl1 Zr1 C1 C5 -104.9(4) . . . . ?
C4 Zr1 C1 C5 38.5(4) . . . . ?
Cl2 Zr1 C1 C5 164.5(4) . . . . ?
C3 Zr1 C1 C5 79.8(4) . . . . ?
C2 Zr1 C1 C5 117.3(6) . . . . ?
C5 Zr1 C1 C5 0.0 . . . . ?
C5 C1 C2 C3 -1.2(8) . . . . ?
Zr1 C1 C2 C3 65.3(5) . . . . ?
C5 C1 C2 Zr1 -66.4(5) . . . . ?
Zr1 C1 C2 Zr1 0.0 . . . . ?
O3 Zr1 C2 C1 51.2(5) . . . . ?
O1 Zr1 C2 C1 142.6(4) . . . . ?
O2 Zr1 C2 C1 -134.6(5) . . . . ?
Cl1 Zr1 C2 C1 -42.0(4) . . . . ?
C4 Zr1 C2 C1 76.8(4) . . . . ?
Cl2 Zr1 C2 C1 -131.3(4) . . . . ?
C3 Zr1 C2 C1 114.9(6) . . . . ?
C1 Zr1 C2 C1 0.0 . . . . ?
C5 Zr1 C2 C1 36.0(4) . . . . ?
O3 Zr1 C2 C3 -63.7(5) . . . . ?
O1 Zr1 C2 C3 27.7(4) . . . . ?
O2 Zr1 C2 C3 110.5(5) . . . . ?
Cl1 Zr1 C2 C3 -156.9(4) . . . . ?
C4 Zr1 C2 C3 -38.1(4) . . . . ?
Cl2 Zr1 C2 C3 113.8(4) . . . . ?
C3 Zr1 C2 C3 0.0 . . . . ?
C1 Zr1 C2 C3 -114.9(6) . . . . ?
C5 Zr1 C2 C3 -78.9(4) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
Zr1 C2 C3 C4 66.6(4) . . . . ?
C1 C2 C3 Zr1 -65.9(5) . . . . ?
Zr1 C2 C3 Zr1 0.0 . . . . ?
O3 Zr1 C3 C4 18.2(4) . . . . ?
O1 Zr1 C3 C4 94.3(4) . . . . ?
O2 Zr1 C3 C4 112.9(4) . . . . ?
Cl1 Zr1 C3 C4 -82.8(4) . . . . ?
C4 Zr1 C3 C4 0.0 . . . . ?
Cl2 Zr1 C3 C4 -175.7(4) . . . . ?
C1 Zr1 C3 C4 -76.9(4) . . . . ?
C2 Zr1 C3 C4 -113.3(6) . . . . ?
C5 Zr1 C3 C4 -36.7(4) . . . . ?
O3 Zr1 C3 C2 131.5(4) . . . . ?
O1 Zr1 C3 C2 -152.4(4) . . . . ?
O2 Zr1 C3 C2 -133.8(4) . . . . ?
Cl1 Zr1 C3 C2 30.5(5) . . . . ?
C4 Zr1 C3 C2 113.3(6) . . . . ?
Cl2 Zr1 C3 C2 -62.4(4) . . . . ?
C1 Zr1 C3 C2 36.4(4) . . . . ?
C2 Zr1 C3 C2 0.0 . . . . ?
C5 Zr1 C3 C2 76.6(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
Zr1 C3 C4 C5 67.7(4) . . . . ?
C2 C3 C4 Zr1 -67.7(5) . . . . ?
Zr1 C3 C4 Zr1 0.0 . . . . ?
O3 Zr1 C4 C3 -162.5(4) . . . . ?
O1 Zr1 C4 C3 -78.6(4) . . . . ?
O2 Zr1 C4 C3 -119.9(4) . . . . ?
Cl1 Zr1 C4 C3 119.8(3) . . . . ?
Cl2 Zr1 C4 C3 5.1(4) . . . . ?
C3 Zr1 C4 C3 0.0 . . . . ?
C1 Zr1 C4 C3 77.6(4) . . . . ?
C2 Zr1 C4 C3 37.9(4) . . . . ?
C5 Zr1 C4 C3 115.6(6) . . . . ?
O3 Zr1 C4 C5 81.9(4) . . . . ?
O1 Zr1 C4 C5 165.8(4) . . . . ?
O2 Zr1 C4 C5 124.5(4) . . . . ?
Cl1 Zr1 C4 C5 4.2(4) . . . . ?
Cl2 Zr1 C4 C5 -110.5(4) . . . . ?
C3 Zr1 C4 C5 -115.6(6) . . . . ?
C1 Zr1 C4 C5 -38.0(4) . . . . ?
C2 Zr1 C4 C5 -77.7(4) . . . . ?
C5 Zr1 C4 C5 0.0 . . . . ?
C2 C1 C5 C4 1.1(7) . . . . ?
Zr1 C1 C5 C4 -65.4(4) . . . . ?
C2 C1 C5 C6 -173.7(6) . . . . ?
Zr1 C1 C5 C6 119.8(7) . . . . ?
C2 C1 C5 Zr1 66.6(5) . . . . ?
Zr1 C1 C5 Zr1 0.0 . . . . ?
C3 C4 C5 C1 -0.7(7) . . . . ?
Zr1 C4 C5 C1 66.3(4) . . . . ?
C3 C4 C5 C6 174.2(6) . . . . ?
Zr1 C4 C5 C6 -118.8(7) . . . . ?
C3 C4 C5 Zr1 -67.0(5) . . . . ?
Zr1 C4 C5 Zr1 0.0 . . . . ?
O3 Zr1 C5 C1 157.0(4) . . . . ?
O1 Zr1 C5 C1 -127.9(4) . . . . ?
O2 Zr1 C5 C1 136.9(4) . . . . ?
Cl1 Zr1 C5 C1 70.9(4) . . . . ?
C4 Zr1 C5 C1 -112.7(6) . . . . ?
Cl2 Zr1 C5 C1 -19.6(5) . . . . ?
C3 Zr1 C5 C1 -75.9(4) . . . . ?
C1 Zr1 C5 C1 0.0 . . . . ?
C2 Zr1 C5 C1 -35.3(4) . . . . ?
O3 Zr1 C5 C4 -90.3(4) . . . . ?
O1 Zr1 C5 C4 -15.1(4) . . . . ?
O2 Zr1 C5 C4 -110.3(4) . . . . ?
Cl1 Zr1 C5 C4 -176.3(4) . . . . ?
C4 Zr1 C5 C4 0.0 . . . . ?
Cl2 Zr1 C5 C4 93.1(4) . . . . ?
C3 Zr1 C5 C4 36.9(4) . . . . ?
C1 Zr1 C5 C4 112.7(6) . . . . ?
C2 Zr1 C5 C4 77.4(4) . . . . ?
O3 Zr1 C5 C6 32.1(6) . . . . ?
O1 Zr1 C5 C6 107.2(6) . . . . ?
O2 Zr1 C5 C6 12.0(8) . . . . ?
Cl1 Zr1 C5 C6 -54.0(6) . . . . ?
C4 Zr1 C5 C6 122.4(8) . . . . ?
Cl2 Zr1 C5 C6 -144.5(5) . . . . ?
C3 Zr1 C5 C6 159.2(7) . . . . ?
C1 Zr1 C5 C6 -124.9(8) . . . . ?
C2 Zr1 C5 C6 -160.2(7) . . . . ?
C1 C5 C6 C7 86.1(9) . . . . ?
C4 C5 C6 C7 -87.6(9) . . . . ?
Zr1 C5 C6 C7 -179.3(5) . . . . ?
C5 C6 C7 O4 63.8(9) . . . . ?
C6 C7 O4 C8 82.3(9) . . . . ?
O3 Zr1 O2 S2 -136.9(3) . . . . ?
O1 Zr1 O2 S2 137.5(3) . . . . ?
Cl1 Zr1 O2 S2 -49.3(3) . . . . ?
C4 Zr1 O2 S2 -179.8(3) . . . . ?
Cl2 Zr1 O2 S2 44.5(3) . . . . ?
C3 Zr1 O2 S2 118.7(4) . . . . ?
C1 Zr1 O2 S2 -40.0(7) . . . . ?
C2 Zr1 O2 S2 47.8(6) . . . . ?
C5 Zr1 O2 S2 -116.9(4) . . . . ?
Zr1 O2 S2 C10 130.2(4) . . . . ?
Zr1 O2 S2 C9 -126.1(4) . . . . ?
O1 Zr1 O3 S3 106.9(3) . . . . ?
O2 Zr1 O3 S3 31.9(3) . . . . ?
Cl1 Zr1 O3 S3 -49.7(3) . . . . ?
C4 Zr1 O3 S3 -171.4(3) . . . . ?
Cl2 Zr1 O3 S3 35.3(5) . . . . ?
C3 Zr1 O3 S3 178.7(3) . . . . ?
C1 Zr1 O3 S3 -125.5(3) . . . . ?
C2 Zr1 O3 S3 -150.6(3) . . . . ?
C5 Zr1 O3 S3 -138.0(3) . . . . ?
Zr1 O3 S3 C12 148.2(4) . . . . ?
Zr1 O3 S3 C11 -107.3(4) . . . . ?
