#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/31/2203175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203175
loop_
_publ_author_name
'Ortega, Esteban'
'Pirio, Nadine'
'Meunier, Philippe'
'Richard, Philippe'
_publ_section_title
;Bis[μ-4-(diphenylphosphino)but-3-ene-2-thiolato]bis[bis(η⁵-cyclopentadienyl)zirconium(IV)]
 dichloromethane disolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m201
_journal_page_last               m203
_journal_paper_doi               10.1107/S1600536804000959
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zr2 (C5 H5)4 (C16 H15 P S)2], 2C H2 Cl2'
_chemical_formula_moiety         'C52 H50 P2 S2 Zr2, 2C H2 Cl2'
_chemical_formula_sum            'C54 H54 Cl4 P2 S2 Zr2'
_chemical_formula_weight         1153.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.526(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2116(5)
_cell_length_b                   12.4090(6)
_cell_length_c                   17.2983(9)
_cell_measurement_reflns_used    1776
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     2499.6(2)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       'φ scans (κ = 0) + additional ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9529
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         2.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.907
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0361P)²+2.0399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                4454
_reflns_number_total             5521
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6259.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203175
_cod_database_fobs_code          2203175
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zr 0.19357(2) -0.003236(18) 0.013559(14) 0.01232(8) Uani d . 1 A . Zr
P 0.41401(6) 0.18619(6) 0.12638(4) 0.01934(16) Uani d . 1 A . P
S 0.02379(6) 0.08115(5) 0.05544(4) 0.01817(15) Uani d . 1 . . S
C1 0.2588(2) 0.1526(2) 0.09472(16) 0.0188(5) Uani d . 1 . . C
C2* 0.1903(16) 0.2047(15) 0.1340(13) 0.015(4) Uiso d P 0.158(7) A 1 C
H2* 0.2296 0.2488 0.1769 0.018 Uiso calc PR 0.158(7) A 1 H
C3* 0.0626(15) 0.2010(15) 0.1178(13) 0.018(4) Uiso d P 0.158(7) A 1 C
H3* 0.0492 0.1846 0.1696 0.021 Uiso calc PR 0.158(7) A 1 H
C4* 0.0047(17) 0.3077(16) 0.0896(13) 0.033(6) Uiso d P 0.158(7) A 1 C
H4*1 -0.0765 0.3006 0.0805 0.05 Uiso calc PR 0.158(7) A 1 H
H4*2 0.019 0.3288 0.0401 0.05 Uiso calc PR 0.158(7) A 1 H
H4*3 0.0349 0.3614 0.1304 0.05 Uiso calc PR 0.158(7) A 1 H
C2 0.1867(3) 0.2313(3) 0.1022(2) 0.0165(7) Uani d P 0.842(7) A 2 C
H2 0.2191 0.2968 0.1236 0.02 Uiso calc PR 0.842(7) A 2 H
C3 0.0583(3) 0.2217(2) 0.0788(2) 0.0159(8) Uani d P 0.842(7) A 2 C
H3 0.0249 0.2644 0.0297 0.019 Uiso calc PR 0.842(7) A 2 H
C4 0.0130(3) 0.2648(2) 0.1460(2) 0.0207(9) Uani d P 0.842(7) A 2 C
H4A -0.0692 0.2586 0.1297 0.031 Uiso calc PR 0.842(7) A 2 H
H4B 0.0343 0.3391 0.156 0.031 Uiso calc PR 0.842(7) A 2 H
H4C 0.0454 0.2238 0.1946 0.031 Uiso calc PR 0.842(7) A 2 H
C5 0.4129(2) 0.3340(2) 0.13473(16) 0.0193(6) Uani d . 1 . . C
C6 0.4104(2) 0.3935(2) 0.06523(18) 0.0275(6) Uani d . 1 A . C
H6 0.4175 0.3581 0.0196 0.033 Uiso calc R 1 . . H
C7 0.3974(3) 0.5049(3) 0.0639(2) 0.0362(8) Uani d . 1 . . C
H7 0.3949 0.5434 0.0172 0.043 Uiso calc R 1 A . H
C8 0.3881(3) 0.5588(2) 0.1317(2) 0.0334(7) Uani d . 1 A . C
H8 0.3789 0.6333 0.1305 0.04 Uiso calc R 1 . . H
C9 0.3925(3) 0.5016(2) 0.20139(19) 0.0268(6) Uani d . 1 . . C
H9 0.3873 0.5376 0.2473 0.032 Uiso calc R 1 A . H
C10 0.4047(2) 0.3900(2) 0.20241(16) 0.0207(6) Uani d . 1 A . C
H10 0.4074 0.3522 0.2493 0.025 Uiso calc R 1 . . H
C11 0.4628(2) 0.1451(2) 0.23415(16) 0.0198(6) Uani d . 1 . . C
C12 0.5811(2) 0.1298(2) 0.26969(17) 0.0221(6) Uani d . 1 A . C
H12 0.6307 0.1414 0.2389 0.026 Uiso calc R 1 . . H
C13 0.6257(3) 0.0976(2) 0.34997(18) 0.0280(7) Uani d . 1 . . C
H13 0.7046 0.0892 0.3728 0.034 Uiso calc R 1 A . H
C14 0.5521(3) 0.0779(2) 0.39608(18) 0.0318(7) Uani d . 1 A . C
H14 0.5814 0.0554 0.4497 0.038 Uiso calc R 1 . . H
C15 0.4345(3) 0.0920(2) 0.36160(18) 0.0299(7) Uani d . 1 . . C
H15 0.385 0.0787 0.3922 0.036 Uiso calc R 1 A . H
C16 0.3904(3) 0.1260(2) 0.28159(17) 0.0250(6) Uani d . 1 A . C
H16 0.3117 0.1361 0.2594 0.03 Uiso calc R 1 . . H
C17 0.2561(2) 0.1409(2) -0.06868(16) 0.0201(6) Uani d . 1 . . C
H17 0.2747 0.2091 -0.0464 0.024 Uiso calc R 1 A . H
C18 0.3328(2) 0.0533(2) -0.05998(16) 0.0211(6) Uani d . 1 A . C
H18 0.41 0.0528 -0.0297 0.025 Uiso calc R 1 . . H
C19 0.2703(2) -0.0333(2) -0.10591(17) 0.0230(6) Uani d . 1 . . C
H19 0.2998 -0.1008 -0.112 0.028 Uiso calc R 1 A . H
C20 0.1572(2) -0.0003(2) -0.14037(16) 0.0209(6) Uani d . 1 A . C
H20 0.0982 -0.0419 -0.1735 0.025 Uiso calc R 1 . . H
C21 0.1472(2) 0.1073(2) -0.11655(15) 0.0191(6) Uani d . 1 A . C
H21 0.0805 0.1485 -0.1302 0.023 Uiso calc R 1 . . H
C22 0.2717(3) -0.0906(2) 0.15281(17) 0.0264(6) Uani d . 1 . . C
H22 0.2647 -0.0539 0.198 0.032 Uiso calc R 1 A . H
C23 0.3658(2) -0.0839(2) 0.12128(17) 0.0232(6) Uani d . 1 A . C
H23 0.4307 -0.0411 0.1413 0.028 Uiso calc R 1 . . H
C24 0.3437(2) -0.1533(2) 0.05466(17) 0.0238(6) Uani d . 1 . . C
H24 0.3926 -0.1664 0.0236 0.029 Uiso calc R 1 A . H
C25 0.2353(2) -0.2000(2) 0.04250(17) 0.0224(6) Uani d . 1 A . C
H25 0.1988 -0.2475 0.0012 0.027 Uiso calc R 1 . . H
C26 0.1911(3) -0.1619(2) 0.10438(17) 0.0249(6) Uani d . 1 A . C
H26 0.1211 -0.1809 0.1115 0.03 Uiso calc R 1 . . H
Cl1 0.62697(7) 0.72608(6) 0.20773(5) 0.03334(18) Uani d . 1 . . Cl
Cl2 0.78777(7) 0.84031(7) 0.34367(5) 0.0421(2) Uani d . 1 . . Cl
C27 0.6760(3) 0.8527(2) 0.25177(19) 0.0323(7) Uani d . 1 . . C
H27A 0.703 0.8948 0.2139 0.039 Uiso calc R 1 . . H
H27B 0.6124 0.8911 0.2616 0.039 Uiso calc R 1 . . H
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 0 '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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ct1 Zr Ct2 . 126.30(10) yes
Ct1 Zr S . 113.22(7) yes
Ct1 Zr S 3 103.22(7) yes
Ct1 Zr C1 . 102.88(9) yes
Ct2 Zr S . 120.43(7) yes
Ct2 Zr S 3 99.52(7) yes
Ct2 Zr C1 . 97.70(10) yes
S Zr S 3 61.07(2) yes
C1 Zr S . 70.33(6) yes
C1 Zr S 3 130.68(7) yes
C3 S Zr . 107.30(10) yes
C3 S Zr 3 124.54(10) yes
Zr S Zr 3 118.93(2) yes
C1 C2 C3 . 125.1(3) yes
C2 C3 C4 . 110.8(3) ?
C2 C3 S . 106.9(2) yes
C4 C3 S . 113.2(2) ?
P C1 Zr . 119.15(12) yes
C2 C1 P . 116.6(2) yes
C2 C1 Zr . 122.3(2) yes
C1 Zr C18 . 85.10(9) ?
C1 Zr C25 . 131.27(9) ?
C18 Zr C25 . 104.18(9) ?
C1 Zr C26 . 109.32(9) ?
C18 Zr C26 . 132.07(9) ?
C25 Zr C26 . 32.66(9) ?
C1 Zr C19 . 117.34(9) ?
C18 Zr C19 . 32.56(9) ?
C25 Zr C19 . 85.24(9) ?
C26 Zr C19 . 117.90(9) ?
C1 Zr C17 . 69.84(9) ?
C18 Zr C17 . 32.47(9) ?
C25 Zr C17 . 135.89(9) ?
C26 Zr C17 . 163.54(9) ?
C19 Zr C17 . 53.24(9) ?
C1 Zr C21 . 91.69(9) ?
C18 Zr C21 . 53.60(9) ?
C25 Zr C21 . 132.56(9) ?
C26 Zr C21 . 158.10(9) ?
C19 Zr C21 . 53.08(9) ?
C17 Zr C21 . 31.95(8) ?
C1 Zr C22 . 79.91(9) ?
C18 Zr C22 . 118.65(9) ?
C25 Zr C22 . 53.35(9) ?
C26 Zr C22 . 32.00(9) ?
C19 Zr C22 . 125.52(9) ?
C17 Zr C22 . 137.55(9) ?
C21 Zr C22 . 169.41(9) ?
C1 Zr C23 . 80.36(9) ?
C18 Zr C23 . 86.82(9) ?
C25 Zr C23 . 53.25(9) ?
C26 Zr C23 . 53.32(9) ?
C19 Zr C23 . 96.38(9) ?
C17 Zr C23 . 111.32(9) ?
C21 Zr C23 . 140.27(9) ?
C22 Zr C23 . 32.18(9) ?
C1 Zr C24 . 110.05(9) ?
C18 Zr C24 . 78.85(9) ?
C25 Zr C24 . 32.06(9) ?
C26 Zr C24 . 53.23(9) ?
C19 Zr C24 . 73.16(9) ?
C17 Zr C24 . 110.91(9) ?
C21 Zr C24 . 125.94(8) ?
C22 Zr C24 . 52.79(9) ?
C23 Zr C24 . 31.72(9) ?
C1 Zr C20 . 121.54(9) ?
C18 Zr C20 . 53.26(9) ?
C25 Zr C20 . 100.49(9) ?
C26 Zr C20 . 128.79(9) ?
C19 Zr C20 . 31.62(9) ?
C17 Zr C20 . 52.83(8) ?
C21 Zr C20 . 32.09(8) ?
C22 Zr C20 . 152.29(9) ?
C23 Zr C20 . 127.54(9) ?
C24 Zr C20 . 100.63(9) ?
C18 Zr S . 138.03(6) ?
C25 Zr S . 117.66(6) ?
C26 Zr S . 88.90(7) ?
C19 Zr S . 143.37(7) ?
C17 Zr S . 105.69(6) ?
C21 Zr S . 92.60(6) ?
C22 Zr S . 90.63(7) ?
C23 Zr S . 120.15(7) ?
C24 Zr S . 140.94(6) ?
C20 Zr S . 112.25(7) ?
C5 P C11 . 101.74(12) ?
C5 P C1 . 102.48(12) ?
C11 P C1 . 103.05(12) ?
C3 S C3* . 22.5(6) ?
C3* S Zr . 114.0(6) ?
C3* S Zr 3 126.4(6) ?
C2 C1 C2* . 26.6(8) ?
C2* C1 P . 117.6(8) ?
C2* C1 Zr . 121.6(8) ?
C1 C2* C3* . 129.8(16) ?
C1 C2* H2* . 115.1 ?
C3* C2* H2* . 115.1 ?
C2* C3* C4* . 113.1(16) ?
C2* C3* S . 101.9(12) ?
C4* C3* S . 120.9(15) ?
C2* C3* H3* . 106.6 ?
C4* C3* H3* . 106.6 ?
S C3* H3* . 106.6 ?
C3* C4* H4*1 . 109.5 ?
C3* C4* H4*2 . 109.5 ?
H4*1 C4* H4*2 . 109.5 ?
C3* C4* H4*3 . 109.5 ?
H4*1 C4* H4*3 . 109.5 ?
H4*2 C4* H4*3 . 109.5 ?
C1 C2 H2 . 117.4 ?
C3 C2 H2 . 117.4 ?
C2 C3 H3 . 108.6 ?
C4 C3 H3 . 108.6 ?
S C3 H3 . 108.6 ?
C3 C4 H4A . 109.5 ?
C3 C4 H4B . 109.5 ?
H4A C4 H4B . 109.5 ?
C3 C4 H4C . 109.5 ?
H4A C4 H4C . 109.5 ?
H4B C4 H4C . 109.5 ?
C10 C5 C6 . 118.0(3) ?
C10 C5 P . 124.6(2) ?
C6 C5 P . 117.1(2) ?
C7 C6 C5 . 120.7(3) ?
C7 C6 H6 . 119.6 ?
C5 C6 H6 . 119.6 ?
C8 C7 C6 . 120.3(3) ?
C8 C7 H7 . 119.9 ?
C6 C7 H7 . 119.9 ?
C7 C8 C9 . 119.8(3) ?
C7 C8 H8 . 120.1 ?
C9 C8 H8 . 120.1 ?
C8 C9 C10 . 119.8(3) ?
C8 C9 H9 . 120.1 ?
C10 C9 H9 . 120.1 ?
C5 C10 C9 . 121.4(3) ?
C5 C10 H10 . 119.3 ?
C9 C10 H10 . 119.3 ?
C16 C11 C12 . 118.1(3) ?
C16 C11 P . 124.8(2) ?
C12 C11 P . 117.1(2) ?
C13 C12 C11 . 121.3(3) ?
C13 C12 H12 . 119.4 ?
C11 C12 H12 . 119.4 ?
C12 C13 C14 . 119.8(3) ?
C12 C13 H13 . 120.1 ?
C14 C13 H13 . 120.1 ?
C15 C14 C13 . 119.6(3) ?
C15 C14 H14 . 120.2 ?
C13 C14 H14 . 120.2 ?
C14 C15 C16 . 120.3(3) ?
C14 C15 H15 . 119.8 ?
C16 C15 H15 . 119.8 ?
C15 C16 C11 . 120.9(3) ?
C15 C16 H16 . 119.6 ?
C11 C16 H16 . 119.6 ?
C21 C17 C18 . 108.4(2) ?
C21 C17 Zr . 74.36(14) ?
C18 C17 Zr . 72.60(14) ?
C21 C17 H17 . 125.8 ?
C18 C17 H17 . 125.8 ?
Zr C17 H17 . 119.1 ?
C17 C18 C19 . 107.2(2) ?
C17 C18 Zr . 74.94(14) ?
C19 C18 Zr . 74.87(15) ?
C17 C18 H18 . 126.4 ?
C19 C18 H18 . 126.4 ?
Zr C18 H18 . 116 ?
C20 C19 C18 . 108.3(2) ?
C20 C19 Zr . 75.13(15) ?
C18 C19 Zr . 72.58(15) ?
C20 C19 H19 . 125.8 ?
C18 C19 H19 . 125.8 ?
Zr C19 H19 . 118.3 ?
C19 C20 C21 . 108.4(2) ?
C19 C20 Zr . 73.25(15) ?
C21 C20 Zr . 73.39(14) ?
C19 C20 H20 . 125.8 ?
C21 C20 H20 . 125.8 ?
Zr C20 H20 . 119.4 ?
C17 C21 C20 . 107.6(2) ?
C17 C21 Zr . 73.69(14) ?
C20 C21 Zr . 74.53(15) ?
C17 C21 H21 . 126.2 ?
C20 C21 H21 . 126.2 ?
Zr C21 H21 . 117.6 ?
C26 C22 C23 . 108.3(2) ?
C26 C22 Zr . 73.01(15) ?
C23 C22 Zr . 74.17(15) ?
C26 C22 H22 . 125.9 ?
C23 C22 H22 . 125.9 ?
Zr C22 H22 . 118.8 ?
C24 C23 C22 . 107.7(3) ?
C24 C23 Zr . 74.23(16) ?
C22 C23 Zr . 73.65(16) ?
C24 C23 H23 . 126.2 ?
C22 C23 H23 . 126.2 ?
Zr C23 H23 . 118 ?
C23 C24 C25 . 108.5(2) ?
C23 C24 Zr . 74.05(15) ?
C25 C24 Zr . 72.19(15) ?
C23 C24 H24 . 125.7 ?
C25 C24 H24 . 125.7 ?
Zr C24 H24 . 119.8 ?
C24 C25 C26 . 107.8(2) ?
C24 C25 Zr . 75.75(15) ?
C26 C25 Zr . 74.10(15) ?
C24 C25 H25 . 126.1 ?
C26 C25 H25 . 126.1 ?
Zr C25 H25 . 116.2 ?
C22 C26 C25 . 107.7(3) ?
C22 C26 Zr . 75.00(15) ?
C25 C26 Zr . 73.24(15) ?
C22 C26 H26 . 126.2 ?
C25 C26 H26 . 126.2 ?
Zr C26 H26 . 117.6 ?
Cl2 C27 Cl1 . 112.39(17) ?
Cl2 C27 H27A . 109.1 ?
Cl1 C27 H27A . 109.1 ?
Cl2 C27 H27B . 109.1 ?
Cl1 C27 H27B . 109.1 ?
H27A C27 H27B . 107.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr Ct1 . 2.242(3) yes
Zr Ct2 . 2.242(4) yes
Zr S . 2.6124(7) yes
S Zr 3 2.7380(7) yes
Zr C1 . 2.381(3) yes
Zr C17 . 2.541(2) ?
Zr C18 . 2.511(2) ?
Zr C19 . 2.541(3) ?
Zr C20 . 2.564(3) ?
Zr C21 . 2.550(2) ?
Zr C22 . 2.550(3) ?
Zr C23 . 2.557(3) ?
Zr C24 . 2.559(3) ?
Zr C25 . 2.514(3) ?
Zr C26 . 2.525(3) ?
P C1 . 1.856(3) yes
P C5 . 1.840(3) ?
P C11 . 1.850(3) ?
S C3 . 1.811(3) yes
S C3* . 1.815(18) ?
C1 C2 . 1.347(4) yes
C1 C2* . 1.386(18) ?
C2* C3* . 1.50(3) ?
C2* H2* . 0.93 ?
C3* C4* . 1.51(3) ?
C3* H3* . 0.98 ?
C4* H4*1 . 0.96 ?
C4* H4*2 . 0.96 ?
C4* H4*3 . 0.96 ?
C2 C3 . 1.502(4) yes
C2 H2 . 0.93 ?
C3 C4 . 1.527(4) ?
C3 H3 . 0.98 ?
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C4 H4C . 0.96 ?
C5 C10 . 1.391(4) ?
C5 C6 . 1.403(4) ?
C6 C7 . 1.391(4) ?
C6 H6 . 0.93 ?
C7 C8 . 1.385(5) ?
C7 H7 . 0.93 ?
C8 C9 . 1.386(4) ?
C8 H8 . 0.93 ?
C9 C10 . 1.391(4) ?
C9 H9 . 0.93 ?
C10 H10 . 0.93 ?
C11 C16 . 1.396(4) ?
C11 C12 . 1.402(4) ?
C12 C13 . 1.389(4) ?
C12 H12 . 0.93 ?
C13 C14 . 1.391(4) ?
C13 H13 . 0.93 ?
C14 C15 . 1.391(4) ?
C14 H14 . 0.93 ?
C15 C16 . 1.391(4) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C17 C21 . 1.401(4) ?
C17 C18 . 1.413(4) ?
C17 H17 . 0.93 ?
C18 C19 . 1.416(4) ?
C18 H18 . 0.93 ?
C19 C20 . 1.391(4) ?
C19 H19 . 0.93 ?
C20 C21 . 1.413(4) ?
C20 H20 . 0.93 ?
C21 H21 . 0.93 ?
C22 C26 . 1.399(4) ?
C22 C23 . 1.415(4) ?
C22 H22 . 0.93 ?
C23 C24 . 1.398(4) ?
C23 H23 . 0.93 ?
C24 C25 . 1.402(4) ?
C24 H24 . 0.93 ?
C25 C26 . 1.417(4) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
Cl1 C27 . 1.770(3) ?
Cl2 C27 . 1.763(3) ?
C27 H27A . 0.97 ?
C27 H27B . 0.97 ?
