#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:04:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178633 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/44/4074468.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_4074468
loop_
_publ_author_name
'Cantat, Thibault'
'Ricard, Louis'
'Mézailles, Nicolas'
'Le Floch, Pascal'
_publ_section_title
;
 Synthesis, Reactivity, and DFT Studies of S−C−S
 Zirconium(IV) Complexes
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6030
_journal_paper_doi               10.1021/om060665v
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C93 H96 Cl4 O2 P4 S4 Zr2'
_chemical_formula_weight         1822.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.4080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.6510(10)
_cell_length_b                   13.1070(10)
_cell_length_c                   17.8490(10)
_cell_measurement_reflns_used    8334
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     4452.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15737
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9351
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0765P)²+4.8378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                7437
_reflns_number_total             9318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060665vsi20060726_053356.cif
_cod_data_source_block           zrclcarb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P21/c     '
_cod_database_code               4074468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr1 Zr 0.406856(14) -0.99033(2) 0.409693(16) 0.02456(10) Uani 1 1 d .
Cl1 Cl 0.33920(4) -0.99490(6) 0.50685(5) 0.03384(18) Uani 1 1 d .
Cl2 Cl 0.50077(4) -0.87821(5) 0.50862(4) 0.03053(17) Uani 1 1 d .
S1 S 0.36663(4) -1.17956(6) 0.36103(4) 0.03100(18) Uani 1 1 d .
S2 S 0.37857(4) -0.79356(6) 0.37119(4) 0.03144(18) Uani 1 1 d .
P1 P 0.29263(4) -1.10147(6) 0.28279(4) 0.02633(17) Uani 1 1 d .
P2 P 0.29848(4) -0.85815(6) 0.29210(4) 0.02654(17) Uani 1 1 d .
O1 O 0.48869(12) -0.98044(17) 0.34063(13) 0.0352(5) Uani 1 1 d .
C1 C 0.31871(15) -0.9817(2) 0.30780(17) 0.0255(6) Uani 1 1 d .
C2 C 0.20489(16) -1.1295(2) 0.29215(19) 0.0332(7) Uani 1 1 d .
C3 C 0.14747(18) -1.1068(3) 0.2319(2) 0.0454(8) Uani 1 1 d .
H3 H 0.1543 -1.0862 0.1832 0.054 Uiso 1 1 calc R
C4 C 0.0801(2) -1.1141(4) 0.2421(3) 0.0631(12) Uani 1 1 d .
H4 H 0.0409 -1.0989 0.2004 0.076 Uiso 1 1 calc R
C5 C 0.0698(2) -1.1434(4) 0.3123(3) 0.0687(13) Uani 1 1 d .
H5 H 0.0235 -1.1478 0.3192 0.082 Uiso 1 1 calc R
C6 C 0.1264(2) -1.1663(4) 0.3727(3) 0.0624(12) Uani 1 1 d .
H6 H 0.1192 -1.1867 0.4212 0.075 Uiso 1 1 calc R
C7 C 0.1940(2) -1.1597(3) 0.3625(2) 0.0461(9) Uani 1 1 d .
H7 H 0.2330 -1.1759 0.4042 0.055 Uiso 1 1 calc R
C8 C 0.29525(16) -1.1390(2) 0.18627(17) 0.0312(6) Uani 1 1 d .
C9 C 0.2679(2) -1.2320(3) 0.1558(2) 0.0437(8) Uani 1 1 d .
H9 H 0.2409 -1.2719 0.1822 0.052 Uiso 1 1 calc R
C10 C 0.2799(2) -1.2671(3) 0.0865(2) 0.0551(10) Uani 1 1 d .
H10 H 0.2616 -1.3311 0.0658 0.066 Uiso 1 1 calc R
C11 C 0.3182(3) -1.2085(4) 0.0484(2) 0.0641(12) Uani 1 1 d .
H11 H 0.3274 -1.2327 0.0017 0.077 Uiso 1 1 calc R
C12 C 0.3435(3) -1.1150(4) 0.0773(3) 0.0719(14) Uani 1 1 d .
H12 H 0.3690 -1.0740 0.0498 0.086 Uiso 1 1 calc R
C13 C 0.3321(2) -1.0802(3) 0.1464(2) 0.0493(9) Uani 1 1 d .
H13 H 0.3497 -1.0156 0.1662 0.059 Uiso 1 1 calc R
C14 C 0.29390(16) -0.8146(2) 0.19462(18) 0.0311(6) Uani 1 1 d .
C15 C 0.35156(18) -0.7728(3) 0.1746(2) 0.0407(8) Uani 1 1 d .
H15 H 0.3935 -0.7601 0.2134 0.049 Uiso 1 1 calc R
C16 C 0.3481(2) -0.7492(3) 0.0980(2) 0.0529(10) Uani 1 1 d .
H16 H 0.3877 -0.7199 0.0847 0.063 Uiso 1 1 calc R
C17 C 0.2881(2) -0.7676(3) 0.0412(2) 0.0505(9) Uani 1 1 d .
H17 H 0.2862 -0.7514 -0.0111 0.061 Uiso 1 1 calc R
C18 C 0.2309(2) -0.8096(3) 0.0607(2) 0.0538(10) Uani 1 1 d .
H18 H 0.1891 -0.8219 0.0215 0.065 Uiso 1 1 calc R
C19 C 0.23341(19) -0.8342(3) 0.13679(19) 0.0450(9) Uani 1 1 d .
H19 H 0.1938 -0.8646 0.1495 0.054 Uiso 1 1 calc R
C20 C 0.21627(16) -0.8178(2) 0.31175(18) 0.0313(6) Uani 1 1 d .
C21 C 0.18763(19) -0.7227(3) 0.2874(2) 0.0418(8) Uani 1 1 d .
H21 H 0.2092 -0.6805 0.2567 0.050 Uiso 1 1 calc R
C22 C 0.1281(2) -0.6894(3) 0.3078(2) 0.0524(10) Uani 1 1 d .
H22 H 0.1088 -0.6244 0.2911 0.063 Uiso 1 1 calc R
C23 C 0.0968(2) -0.7499(3) 0.3521(2) 0.0539(10) Uani 1 1 d .
H23 H 0.0556 -0.7268 0.3658 0.065 Uiso 1 1 calc R
C24 C 0.1246(2) -0.8443(3) 0.3770(2) 0.0513(10) Uani 1 1 d .
H24 H 0.1029 -0.8860 0.4079 0.062 Uiso 1 1 calc R
C25 C 0.18462(18) -0.8782(3) 0.3566(2) 0.0403(8) Uani 1 1 d .
H25 H 0.2039 -0.9431 0.3737 0.048 Uiso 1 1 calc R
C26 C 0.5065(2) -1.0650(4) 0.2969(3) 0.0585(11) Uani 1 1 d .
H26A H 0.4639 -1.0921 0.2605 0.070 Uiso 1 1 calc R
H26B H 0.5287 -1.1206 0.3321 0.070 Uiso 1 1 calc R
C27 C 0.5558(4) -1.0247(4) 0.2544(4) 0.091(2) Uani 1 1 d .
H27A H 0.6024 -1.0572 0.2734 0.109 Uiso 1 1 calc R
H27B H 0.5384 -1.0400 0.1986 0.109 Uiso 1 1 calc R
C28 C 0.5616(4) -0.9169(5) 0.2661(3) 0.095(2) Uani 1 1 d .
H28A H 0.5361 -0.8808 0.2187 0.114 Uiso 1 1 calc R
H28B H 0.6116 -0.8961 0.2779 0.114 Uiso 1 1 calc R
C29 C 0.53134(19) -0.8912(3) 0.3308(2) 0.0463(9) Uani 1 1 d .
H29A H 0.5017 -0.8294 0.3189 0.056 Uiso 1 1 calc R
H29B H 0.5689 -0.8787 0.3783 0.056 Uiso 1 1 calc R
C30 C 0.1285(3) -0.4589(5) 0.5046(3) 0.0872(16) Uani 1 1 d .
H30A H 0.1147 -0.5157 0.5335 0.131 Uiso 1 1 calc R
H30B H 0.1646 -0.4179 0.5395 0.131 Uiso 1 1 calc R
H30C H 0.1472 -0.4858 0.4626 0.131 Uiso 1 1 calc R
C31 C 0.0653(2) -0.3933(4) 0.4714(3) 0.0595(11) Uani 1 1 d .
C32 C 0.0498(3) -0.3100(4) 0.5130(3) 0.0662(12) Uani 1 1 d .
H32 H 0.0789 -0.2952 0.5628 0.079 Uiso 1 1 calc R
C33 C -0.0080(3) -0.2487(4) 0.4820(3) 0.0713(14) Uani 1 1 d .
H33 H -0.0186 -0.1922 0.5105 0.086 Uiso 1 1 calc R
C34 C -0.0500(3) -0.2704(4) 0.4096(3) 0.0729(13) Uani 1 1 d .
H34 H -0.0896 -0.2288 0.3882 0.087 Uiso 1 1 calc R
C35 C -0.0348(3) -0.3519(4) 0.3683(3) 0.0792(15) Uani 1 1 d .
H35 H -0.0639 -0.3668 0.3184 0.095 Uiso 1 1 calc R
C36 C 0.0227(3) -0.4119(4) 0.3994(3) 0.0703(13) Uani 1 1 d .
H36 H 0.0332 -0.4677 0.3702 0.084 Uiso 1 1 calc R
C37 C 0.2473(12) -0.4547(12) 0.2995(15) 0.345(13) Uani 1 1 d .
H37A H 0.2222 -0.4406 0.3394 0.517 Uiso 1 1 calc R
H37B H 0.2814 -0.4002 0.2994 0.517 Uiso 1 1 calc R
H37C H 0.2720 -0.5201 0.3105 0.517 Uiso 1 1 calc R
C38 C 0.2004(8) -0.4592(15) 0.2286(15) 0.263(15) Uani 1 1 d .
C39 C 0.2115(13) -0.5049(11) 0.1637(14) 0.225(11) Uani 1 1 d .
H39 H 0.2567 -0.5328 0.1665 0.270 Uiso 1 1 calc R
C40 C 0.1663(7) -0.5122(9) 0.1014(12) 0.233(10) Uani 1 1 d .
H40 H 0.1761 -0.5406 0.0563 0.279 Uiso 1 1 calc R
C41 C 0.0977(9) -0.4743(11) 0.1030(14) 0.278(15) Uani 1 1 d .
H41 H 0.0595 -0.4837 0.0589 0.333 Uiso 1 1 calc R
C42 C 0.0860(9) -0.4244(9) 0.1672(14) 0.257(12) Uani 1 1 d .
H42 H 0.0406 -0.3961 0.1623 0.308 Uiso 1 1 calc R
C43 C 0.1333(7) -0.4124(7) 0.2363(7) 0.175(5) Uani 1 1 d .
H43 H 0.1252 -0.3803 0.2810 0.210 Uiso 1 1 calc R
C44 C 0.3504(6) -0.5099(9) 0.3977(7) 0.083(3) Uani 0.50 1 d P
H44A H 0.3439 -0.5688 0.3628 0.125 Uiso 0.50 1 calc PR
H44B H 0.3404 -0.4470 0.3673 0.125 Uiso 0.50 1 calc PR
H44C H 0.3182 -0.5155 0.4316 0.125 Uiso 0.50 1 calc PR
C45 C 0.4262(14) -0.5076(13) 0.4469(12) 0.039(4) Uani 0.50 1 d P
C46 C 0.465(2) -0.428(3) 0.4495(17) 0.122(16) Uani 0.50 1 d P
H46 H 0.4467 -0.3769 0.4123 0.147 Uiso 0.50 1 calc PR
C47 C 0.530(3) -0.406(3) 0.498(3) 0.097(13) Uani 0.50 1 d P
H47 H 0.5519 -0.3408 0.5023 0.117 Uiso 0.50 1 calc PR
C48 C 0.5580(19) -0.490(3) 0.5396(19) 0.087(11) Uani 0.50 1 d P
H48 H 0.6051 -0.4836 0.5695 0.105 Uiso 0.50 1 calc PR
C49 C 0.5269(11) -0.5820(10) 0.5434(12) 0.041(4) Uani 0.50 1 d P
H49 H 0.5491 -0.6378 0.5737 0.049 Uiso 0.50 1 calc PR
C50 C 0.4581(17) -0.584(2) 0.4970(13) 0.053(6) Uani 0.50 1 d P
H50 H 0.4308 -0.6430 0.5001 0.064 Uiso 0.50 1 calc PR
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
C1 Zr1 O1 93.87(10) . .
C1 Zr1 Cl1 97.71(8) . .
O1 Zr1 Cl1 168.16(6) . .
C1 Zr1 Cl2 143.31(7) . .
O1 Zr1 Cl2 81.95(6) . .
Cl1 Zr1 Cl2 87.27(3) . .
C1 Zr1 Cl2 141.55(8) . 3_636
O1 Zr1 Cl2 81.66(6) . 3_636
Cl1 Zr1 Cl2 90.73(3) . 3_636
Cl2 Zr1 Cl2 74.19(3) . 3_636
C1 Zr1 S1 70.65(7) . .
O1 Zr1 S1 93.95(6) . .
Cl1 Zr1 S1 92.22(3) . .
Cl2 Zr1 S1 145.77(2) . .
Cl2 Zr1 S1 71.60(2) 3_636 .
C1 Zr1 S2 70.52(7) . .
O1 Zr1 S2 86.30(6) . .
Cl1 Zr1 S2 95.21(3) . .
Cl2 Zr1 S2 72.84(2) . .
Cl2 Zr1 S2 146.13(2) 3_636 .
S1 Zr1 S2 141.10(3) . .
Zr1 Cl2 Zr1 105.81(3) . 3_636
P1 S1 Zr1 81.90(3) . .
P2 S2 Zr1 81.51(3) . .
C1 P1 C8 115.46(15) . .
C1 P1 C2 113.59(15) . .
C8 P1 C2 106.66(15) . .
C1 P1 S1 99.80(11) . .
C8 P1 S1 109.53(11) . .
C2 P1 S1 111.76(11) . .
C1 P2 C14 114.72(15) . .
C1 P2 C20 115.77(15) . .
C14 P2 C20 105.07(14) . .
C1 P2 S2 100.20(11) . .
C14 P2 S2 112.52(11) . .
C20 P2 S2 108.61(11) . .
C26 O1 C29 108.8(3) . .
C26 O1 Zr1 123.4(2) . .
C29 O1 Zr1 127.8(2) . .
P2 C1 P1 144.76(19) . .
P2 C1 Zr1 107.22(14) . .
P1 C1 Zr1 107.47(14) . .
C7 C2 C3 119.1(3) . .
C7 C2 P1 120.5(3) . .
C3 C2 P1 119.7(3) . .
C2 C3 C4 120.3(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.2(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.2(4) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 119.8(4) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C2 C7 C6 120.4(4) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C13 C8 C9 119.5(3) . .
C13 C8 P1 119.1(2) . .
C9 C8 P1 120.9(3) . .
C8 C9 C10 120.3(4) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 119.4(4) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 120.4(4) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C13 120.3(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C8 C13 C12 120.1(4) . .
C8 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C19 119.1(3) . .
C15 C14 P2 121.6(2) . .
C19 C14 P2 118.9(2) . .
C14 C15 C16 120.0(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.8(4) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C18 C17 C16 119.4(3) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 120.7(4) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C18 C19 C14 120.0(3) . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
C25 C20 C21 119.3(3) . .
C25 C20 P2 119.8(2) . .
C21 C20 P2 120.7(3) . .
C22 C21 C20 120.3(3) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C21 120.1(4) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 120.3(3) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C25 119.8(4) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C20 C25 C24 120.2(3) . .
C20 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
O1 C26 C27 106.4(4) . .
O1 C26 H26A 110.4 . .
C27 C26 H26A 110.4 . .
O1 C26 H26B 110.4 . .
C27 C26 H26B 110.4 . .
H26A C26 H26B 108.6 . .
C28 C27 C26 108.7(4) . .
C28 C27 H27A 110.0 . .
C26 C27 H27A 110.0 . .
C28 C27 H27B 110.0 . .
C26 C27 H27B 110.0 . .
H27A C27 H27B 108.3 . .
C27 C28 C29 108.0(4) . .
C27 C28 H28A 110.1 . .
C29 C28 H28A 110.1 . .
C27 C28 H28B 110.1 . .
C29 C28 H28B 110.1 . .
H28A C28 H28B 108.4 . .
C28 C29 O1 105.4(3) . .
C28 C29 H29A 110.7 . .
O1 C29 H29A 110.7 . .
C28 C29 H29B 110.7 . .
O1 C29 H29B 110.7 . .
H29A C29 H29B 108.8 . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C36 C31 C32 118.3(5) . .
C36 C31 C30 121.4(5) . .
C32 C31 C30 120.3(5) . .
C33 C32 C31 120.4(5) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C34 C33 C32 119.5(5) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C35 C34 C33 120.4(5) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C36 119.6(5) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C31 C36 C35 121.8(5) . .
C31 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C37 C38 C39 126(3) . .
C37 C38 C43 108(3) . .
C39 C38 C43 126.1(15) . .
C40 C39 C38 124(3) . .
C40 C39 H39 117.9 . .
C38 C39 H39 117.9 . .
C39 C40 C41 115(2) . .
C39 C40 H40 122.6 . .
C41 C40 H40 122.6 . .
C42 C41 C40 121.7(17) . .
C42 C41 H41 119.2 . .
C40 C41 H41 119.2 . .
C43 C42 C41 126.1(18) . .
C43 C42 H42 116.9 . .
C41 C42 H42 116.9 . .
C42 C43 C38 106.9(16) . .
C42 C43 H43 126.6 . .
C38 C43 H43 126.6 . .
C45 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C45 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C50 113(3) . .
C46 C45 C44 121(2) . .
C50 C45 C44 125(2) . .
C46 C45 C47 109(2) . 3_646
C50 C45 C47 6(3) . 3_646
C44 C45 C47 129.4(18) . 3_646
C45 C46 C47 130(3) . .
C45 C46 H46 115.1 . .
C47 C46 H46 115.1 . .
C48 C47 C46 111(3) . .
C48 C47 H47 124.6 . .
C46 C47 H47 124.6 . .
C49 C48 C47 128(3) . .
C49 C48 H48 116.0 . .
C47 C48 H48 116.0 . .
C48 C49 C50 112(2) . .
C48 C49 H49 124.2 . .
C50 C49 H49 124.2 . .
C45 C50 C49 126(3) . .
C45 C50 H50 117.2 . .
C49 C50 H50 117.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 C1 2.180(3) .
Zr1 O1 2.260(2) .
Zr1 Cl1 2.4343(8) .
Zr1 Cl2 2.6573(7) .
Zr1 Cl2 2.6595(7) 3_636
Zr1 S1 2.6813(8) .
Zr1 S2 2.6912(8) .
Cl2 Zr1 2.6595(7) 3_636
S1 P1 2.0253(11) .
S2 P2 2.0201(10) .
P1 C1 1.677(3) .
P1 C8 1.805(3) .
P1 C2 1.811(3) .
P2 C1 1.674(3) .
P2 C14 1.812(3) .
P2 C20 1.815(3) .
O1 C26 1.448(4) .
O1 C29 1.475(4) .
C2 C7 1.384(5) .
C2 C3 1.384(5) .
C3 C4 1.384(5) .
C3 H3 0.9500 .
C4 C5 1.372(6) .
C4 H4 0.9500 .
C5 C6 1.375(7) .
C5 H5 0.9500 .
C6 C7 1.387(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.371(5) .
C8 C9 1.387(4) .
C9 C10 1.393(5) .
C9 H9 0.9500 .
C10 C11 1.369(6) .
C10 H10 0.9500 .
C11 C12 1.375(6) .
C11 H11 0.9500 .
C12 C13 1.384(5) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.383(4) .
C14 C19 1.391(5) .
C15 C16 1.387(5) .
C15 H15 0.9500 .
C16 C17 1.371(6) .
C16 H16 0.9500 .
C17 C18 1.371(6) .
C17 H17 0.9500 .
C18 C19 1.386(5) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C25 1.379(5) .
C20 C21 1.392(4) .
C21 C22 1.380(5) .
C21 H21 0.9500 .
C22 C23 1.369(6) .
C22 H22 0.9500 .
C23 C24 1.381(5) .
C23 H23 0.9500 .
C24 C25 1.390(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.468(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.429(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.464(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.504(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.369(6) .
C31 C32 1.396(6) .
C32 C33 1.389(7) .
C32 H32 0.9500 .
C33 C34 1.379(7) .
C33 H33 0.9500 .
C34 C35 1.372(7) .
C34 H34 0.9500 .
C35 C36 1.375(7) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.37(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.37(3) .
C38 C43 1.49(3) .
C39 C40 1.24(2) .
C39 H39 0.9500 .
C40 C41 1.44(3) .
C40 H40 0.9500 .
C41 C42 1.39(3) .
C41 H41 0.9500 .
C42 C43 1.356(18) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.53(3) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.29(6) .
C45 C50 1.38(3) .
C45 C47 1.60(6) 3_646
C46 C47 1.38(5) .
C46 H46 0.9500 .
C47 C48 1.37(4) .
C47 H47 0.9500 .
C48 C49 1.36(5) .
C48 H48 0.9500 .
C49 C50 1.40(3) .
C49 H49 0.9500 .
C50 H50 0.9500 .
