#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178647 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/58/4075816.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_4075816
loop_
_publ_author_name
'Lian, Bing'
'Lehmann, Christian W.'
'Navarro, Christophe'
'Carpentier, Jean-François'
_publ_section_title
;
 Model Studies of Methacrylate Chain Transfer Polymerization Mediated by
 Cationic Zirconocenetert-Butyl Enolate
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2466
_journal_paper_doi               10.1021/om050119m
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source        THF/Toluene
_chemical_formula_moiety         'C21 H25 O2 S Zr, C19 H3 B F15'
_chemical_formula_sum            'C40 H28 B F15 O2 S Zr'
_chemical_formula_weight         959.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9296(2)
_cell_length_b                   12.9776(2)
_cell_length_c                   22.9040(3)
_cell_measurement_reflns_used    64374
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.91
_cell_volume                     3705.30(10)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56591
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack, Otwinowski (1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0349
_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)+(0.0208P)²+2.9972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                5675
_reflns_number_total             7565
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om050119msi20050218_051258.cif
_cod_data_source_block           4789
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (70 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3705.30(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4075816
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_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 0.499244(18) 0.744218(18) 0.095781(10) 0.01554(6) Uani 1 1 d .
S1 S 0.57323(5) 0.88334(5) 0.04507(3) 0.02083(14) Uani 1 1 d .
C1 C 0.1721(2) 0.21339(18) 0.19694(10) 0.0215(6) Uani 1 1 d .
H1A H 0.1009 0.1828 0.1808 0.032 Uiso 1 1 calc R
H1B H 0.1827 0.2294 0.2399 0.032 Uiso 1 1 calc R
H1C H 0.2271 0.1645 0.1923 0.032 Uiso 1 1 calc R
B1 B 0.1811(2) 0.3190(2) 0.15990(12) 0.0183(6) Uani 1 1 d .
C11 C 0.6133(2) 0.99342(18) 0.09156(10) 0.0197(5) Uani 1 1 d .
C12 C 0.7173(2) 1.02970(19) 0.10116(11) 0.0231(6) Uani 1 1 d .
H12 H 0.7658 0.9946 0.0834 0.028 Uiso 1 1 calc R
C13 C 0.7517(2) 1.1166(2) 0.13637(11) 0.0276(6) Uani 1 1 d .
H13 H 0.8233 1.1405 0.1430 0.033 Uiso 1 1 calc R
C14 C 0.6807(2) 1.16800(19) 0.16162(11) 0.0263(6) Uani 1 1 d .
H14 H 0.7036 1.2279 0.1854 0.032 Uiso 1 1 calc R
C15 C 0.5760(2) 1.13314(19) 0.15267(11) 0.0232(6) Uani 1 1 d .
H15 H 0.5279 1.1687 0.1706 0.028 Uiso 1 1 calc R
C16 C 0.5418(2) 1.04644(18) 0.11763(11) 0.0201(5) Uani 1 1 d .
O17 O 0.44187(13) 1.00376(13) 0.10840(7) 0.0229(4) Uani 1 1 d .
C18 C 0.3670(2) 1.0557(2) 0.13429(12) 0.0296(6) Uani 1 1 d .
H18A H 0.3964 1.0602 0.1783 0.044 Uiso 1 1 calc R
H18B H 0.2994 1.0172 0.1250 0.044 Uiso 1 1 calc R
H18C H 0.3539 1.1252 0.1173 0.044 Uiso 1 1 calc R
C21 C 0.65760(19) 0.7473(2) 0.18667(10) 0.0213(5) Uani 1 1 d .
H21 H 0.7271 0.7503 0.1801 0.026 Uiso 1 1 calc R
C22 C 0.5994(2) 0.65705(19) 0.19138(10) 0.0208(6) Uani 1 1 d .
H22 H 0.6236 0.5884 0.1891 0.025 Uiso 1 1 calc R
C23 C 0.4994(2) 0.68600(19) 0.20000(10) 0.0218(6) Uani 1 1 d .
H23 H 0.4439 0.6407 0.2038 0.026 Uiso 1 1 calc R
C24 C 0.4969(2) 0.79506(19) 0.20192(10) 0.0210(6) Uani 1 1 d .
H24 H 0.4395 0.8358 0.2079 0.025 Uiso 1 1 calc R
C25 C 0.5936(2) 0.83257(19) 0.19354(10) 0.0219(6) Uani 1 1 d .
H25 H 0.6129 0.9031 0.1926 0.026 Uiso 1 1 calc R
C31 C 0.3947(2) 0.62037(19) 0.01673(11) 0.0246(6) Uani 1 1 d .
H31 H 0.3186 0.6186 0.0072 0.030 Uiso 1 1 calc R
C32 C 0.4650(2) 0.56294(19) 0.06239(11) 0.0257(6) Uani 1 1 d .
H32 H 0.4450 0.5166 0.0896 0.031 Uiso 1 1 calc R
C33 C 0.5708(2) 0.5863(2) 0.06059(11) 0.0264(6) Uani 1 1 d .
H33 H 0.6345 0.5581 0.0863 0.032 Uiso 1 1 calc R
C34 C 0.5654(2) 0.65848(19) 0.01432(11) 0.0252(6) Uani 1 1 d .
H34 H 0.6248 0.6872 0.0029 0.030 Uiso 1 1 calc R
C35 C 0.4561(2) 0.68093(19) -0.01241(11) 0.0242(6) Uani 1 1 d .
H35 H 0.4289 0.7284 -0.0444 0.029 Uiso 1 1 calc R
O41 O 0.32894(13) 0.79016(12) 0.08171(7) 0.0194(4) Uani 1 1 d .
C42 C 0.2691(2) 0.8479(2) 0.02732(11) 0.0244(6) Uani 1 1 d .
H42A H 0.2701 0.8106 -0.0102 0.029 Uiso 1 1 calc R
H42B H 0.3001 0.9174 0.0262 0.029 Uiso 1 1 calc R
C43 C 0.1565(2) 0.8548(2) 0.03438(13) 0.0312(6) Uani 1 1 d .
H43A H 0.1033 0.8639 -0.0053 0.037 Uiso 1 1 calc R
H43B H 0.1495 0.9123 0.0615 0.037 Uiso 1 1 calc R
C44 C 0.1431(2) 0.7505(2) 0.06255(13) 0.0330(6) Uani 1 1 d .
H44A H 0.0858 0.7533 0.0839 0.040 Uiso 1 1 calc R
H44B H 0.1258 0.6958 0.0314 0.040 Uiso 1 1 calc R
C45 C 0.25156(19) 0.7322(2) 0.10658(11) 0.0241(6) Uani 1 1 d .
H45A H 0.2525 0.7578 0.1474 0.029 Uiso 1 1 calc R
H45B H 0.2692 0.6578 0.1094 0.029 Uiso 1 1 calc R
C51 C 0.3035(2) 0.36306(18) 0.19306(10) 0.0184(5) Uani 1 1 d .
F52 F 0.38342(11) 0.33089(10) 0.11176(6) 0.0214(3) Uani 1 1 d .
C52 C 0.3927(2) 0.36078(18) 0.17008(10) 0.0193(5) Uani 1 1 d .
F53 F 0.57660(11) 0.38531(11) 0.17528(7) 0.0288(3) Uani 1 1 d .
C53 C 0.4951(2) 0.38699(18) 0.20198(11) 0.0214(6) Uani 1 1 d .
F54 F 0.61606(12) 0.43660(12) 0.29422(7) 0.0383(4) Uani 1 1 d .
C54 C 0.5158(2) 0.41450(19) 0.26204(12) 0.0252(6) Uani 1 1 d .
F55 F 0.44866(13) 0.44489(12) 0.34662(6) 0.0360(4) Uani 1 1 d .
C55 C 0.4308(2) 0.41804(19) 0.28774(11) 0.0252(6) Uani 1 1 d .
F56 F 0.25094(12) 0.40005(11) 0.28292(6) 0.0263(3) Uani 1 1 d .
C56 C 0.3299(2) 0.39342(18) 0.25366(11) 0.0205(5) Uani 1 1 d .
C61 C 0.16366(19) 0.30089(18) 0.08619(10) 0.0177(5) Uani 1 1 d .
F62 F 0.11933(12) 0.12152(10) 0.08300(6) 0.0256(3) Uani 1 1 d .
C62 C 0.13707(19) 0.20899(19) 0.05487(11) 0.0197(5) Uani 1 1 d .
F63 F 0.10297(12) 0.10510(11) -0.03339(6) 0.0310(4) Uani 1 1 d .
C63 C 0.12736(19) 0.1977(2) -0.00646(11) 0.0215(6) Uani 1 1 d .
F64 F 0.13227(13) 0.27128(12) -0.09990(6) 0.0352(4) Uani 1 1 d .
C64 C 0.1419(2) 0.2809(2) -0.04024(10) 0.0236(6) Uani 1 1 d .
F65 F 0.18035(12) 0.45855(12) -0.04395(6) 0.0332(4) Uani 1 1 d .
C65 C 0.1646(2) 0.3753(2) -0.01211(11) 0.0224(6) Uani 1 1 d .
F66 F 0.20112(12) 0.47739(10) 0.07404(6) 0.0259(3) Uani 1 1 d .
C66 C 0.17457(19) 0.38279(18) 0.04907(11) 0.0194(5) Uani 1 1 d .
C71 C 0.08486(19) 0.40095(18) 0.16455(10) 0.0184(5) Uani 1 1 d .
F72 F 0.19350(11) 0.55099(10) 0.19475(6) 0.0258(3) Uani 1 1 d .
C72 C 0.0968(2) 0.50323(19) 0.18352(10) 0.0204(5) Uani 1 1 d .
F73 F 0.03266(13) 0.66219(11) 0.21219(7) 0.0348(4) Uani 1 1 d .
C73 C 0.0137(2) 0.56402(19) 0.19219(11) 0.0251(6) Uani 1 1 d .
F74 F -0.16983(13) 0.58165(13) 0.18811(7) 0.0388(4) Uani 1 1 d .
C74 C -0.0876(2) 0.5244(2) 0.18006(11) 0.0270(6) Uani 1 1 d .
F75 F -0.20714(12) 0.38857(13) 0.14188(8) 0.0391(4) Uani 1 1 d .
C75 C -0.1060(2) 0.4265(2) 0.15750(12) 0.0263(6) Uani 1 1 d .
F76 F -0.04682(11) 0.27370(11) 0.12496(7) 0.0301(4) Uani 1 1 d .
C76 C -0.0209(2) 0.36846(19) 0.14983(11) 0.0213(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_publ_flag
O41 Zr1 C33 128.19(8) ?
O41 Zr1 S1 103.19(4) ?
C33 Zr1 S1 103.14(7) ?
O41 Zr1 C32 96.96(8) ?
C33 Zr1 C32 33.17(8) ?
S1 Zr1 C32 127.45(6) ?
O41 Zr1 C22 120.80(7) ?
C33 Zr1 C22 76.02(8) ?
S1 Zr1 C22 124.53(6) ?
C32 Zr1 C22 81.32(8) ?
O41 Zr1 C21 132.62(7) ?
C33 Zr1 C21 89.44(8) ?
S1 Zr1 C21 92.63(6) ?
C32 Zr1 C21 108.16(9) ?
C22 Zr1 C21 32.79(8) ?
O41 Zr1 C23 88.24(7) ?
C33 Zr1 C23 98.93(8) ?
S1 Zr1 C23 139.98(6) ?
C32 Zr1 C23 87.86(8) ?
C22 Zr1 C23 32.75(8) ?
C21 Zr1 C23 54.43(8) ?
O41 Zr1 C34 122.12(7) ?
C33 Zr1 C34 32.69(8) ?
S1 Zr1 C34 73.96(6) ?
C32 Zr1 C34 54.38(8) ?
C22 Zr1 C34 104.53(8) ?
C21 Zr1 C34 105.09(8) ?
C23 Zr1 C34 131.37(8) ?
O41 Zr1 C25 103.55(7) ?
C33 Zr1 C25 122.12(8) ?
S1 Zr1 C25 85.91(6) ?
C32 Zr1 C25 135.26(8) ?
C22 Zr1 C25 54.00(8) ?
C21 Zr1 C25 32.70(8) ?
C23 Zr1 C25 54.07(8) ?
C34 Zr1 C25 132.93(9) ?
O41 Zr1 C24 78.76(7) ?
C33 Zr1 C24 129.18(8) ?
S1 Zr1 C24 111.48(6) ?
C32 Zr1 C24 119.89(8) ?
C22 Zr1 C24 53.92(8) ?
C21 Zr1 C24 53.96(8) ?
C23 Zr1 C24 32.71(8) ?
C34 Zr1 C24 157.59(8) ?
C25 Zr1 C24 32.23(8) ?
O41 Zr1 C31 75.26(7) ?
C33 Zr1 C31 54.14(9) ?
S1 Zr1 C31 109.14(6) ?
C32 Zr1 C31 32.56(8) ?
C22 Zr1 C31 113.20(8) ?
C21 Zr1 C31 140.34(8) ?
C23 Zr1 C31 110.85(8) ?
C34 Zr1 C31 53.75(9) ?
C25 Zr1 C31 164.86(8) ?
C24 Zr1 C31 135.60(8) ?
O41 Zr1 C35 89.57(7) ?
C33 Zr1 C35 54.20(8) ?
S1 Zr1 C35 77.83(6) ?
C32 Zr1 C35 54.12(8) ?
C22 Zr1 C35 129.78(8) ?
C21 Zr1 C35 137.68(8) ?
C23 Zr1 C35 141.32(8) ?
C34 Zr1 C35 32.59(8) ?
C25 Zr1 C35 161.13(8) ?
C24 Zr1 C35 166.37(8) ?
C31 Zr1 C35 32.27(8) ?
C11 S1 Zr1 113.19(8) ?
B1 C1 H1A 109.5 n
B1 C1 H1B 109.5 n
H1A C1 H1B 109.5 n
B1 C1 H1C 109.5 n
H1A C1 H1C 109.5 n
H1B C1 H1C 109.5 n
C1 B1 C61 113.6(2) ?
C1 B1 C71 110.24(19) ?
C61 B1 C71 104.72(19) ?
C1 B1 C51 103.99(19) ?
C61 B1 C51 111.65(19) ?
C71 B1 C51 112.9(2) ?
C12 C11 C16 119.1(2) ?
C12 C11 S1 119.02(19) ?
C16 C11 S1 121.88(19) ?
C11 C12 C13 121.0(2) ?
C11 C12 H12 119.5 n
C13 C12 H12 119.5 n
C14 C13 C12 119.3(3) ?
C14 C13 H13 120.3 n
C12 C13 H13 120.3 n
C13 C14 C15 120.8(2) ?
C13 C14 H14 119.6 n
C15 C14 H14 119.6 n
C16 C15 C14 119.9(2) ?
C16 C15 H15 120.1 n
C14 C15 H15 120.1 n
O17 C16 C15 124.1(2) ?
O17 C16 C11 115.9(2) ?
C15 C16 C11 119.9(2) ?
C16 O17 C18 117.38(19) ?
O17 C18 H18A 109.5 n
O17 C18 H18B 109.5 n
H18A C18 H18B 109.5 n
O17 C18 H18C 109.5 n
H18A C18 H18C 109.5 n
H18B C18 H18C 109.5 n
C22 C21 C25 107.5(2) ?
C22 C21 Zr1 73.46(14) ?
C25 C21 Zr1 74.44(14) ?
C22 C21 H21 126.2 n
C25 C21 H21 126.2 n
Zr1 C21 H21 117.9 n
C23 C22 C21 108.5(2) ?
C23 C22 Zr1 73.78(14) ?
C21 C22 Zr1 73.75(13) ?
C23 C22 H22 125.8 n
C21 C22 H22 125.8 n
Zr1 C22 H22 118.6 n
C22 C23 C24 107.4(2) ?
C22 C23 Zr1 73.47(13) ?
C24 C23 Zr1 74.56(14) ?
C22 C23 H23 126.3 n
C24 C23 H23 126.3 n
Zr1 C23 H23 117.7 n
C25 C24 C23 108.3(2) ?
C25 C24 Zr1 73.74(13) ?
C23 C24 Zr1 72.73(13) ?
C25 C24 H24 125.8 n
C23 C24 H24 125.8 n
Zr1 C24 H24 119.5 n
C24 C25 C21 108.2(2) ?
C24 C25 Zr1 74.03(14) ?
C21 C25 Zr1 72.86(13) ?
C24 C25 H25 125.9 n
C21 C25 H25 125.9 n
Zr1 C25 H25 119.1 n
C32 C31 C35 108.3(2) ?
C32 C31 Zr1 71.73(14) ?
C35 C31 Zr1 73.89(14) ?
C32 C31 H31 125.8 n
C35 C31 H31 125.8 n
Zr1 C31 H31 120.3 n
C31 C32 C33 107.8(2) ?
C31 C32 Zr1 75.70(14) ?
C33 C32 Zr1 73.14(14) ?
C31 C32 H32 126.1 n
C33 C32 H32 126.1 n
Zr1 C32 H32 117.1 n
C34 C33 C32 108.1(2) ?
C34 C33 Zr1 75.21(14) ?
C32 C33 Zr1 73.69(14) ?
C34 C33 H33 125.9 n
C32 C33 H33 125.9 n
Zr1 C33 H33 117.2 n
C33 C34 C35 107.9(2) ?
C33 C34 Zr1 72.10(14) ?
C35 C34 Zr1 74.43(14) ?
C33 C34 H34 126.0 n
C35 C34 H34 126.0 n
Zr1 C34 H34 119.3 n
C31 C35 C34 107.8(2) ?
C31 C35 Zr1 73.84(14) ?
C34 C35 Zr1 72.98(13) ?
C31 C35 H35 126.1 n
C34 C35 H35 126.1 n
Zr1 C35 H35 119.0 n
C45 O41 C42 108.94(18) ?
C45 O41 Zr1 123.55(14) ?
C42 O41 Zr1 122.26(13) ?
O41 C42 C43 104.06(19) ?
O41 C42 H42A 110.9 n
C43 C42 H42A 110.9 n
O41 C42 H42B 110.9 n
C43 C42 H42B 110.9 n
H42A C42 H42B 109.0 n
C42 C43 C44 102.3(2) ?
C42 C43 H43A 111.3 n
C44 C43 H43A 111.3 n
C42 C43 H43B 111.3 n
C44 C43 H43B 111.3 n
H43A C43 H43B 109.2 n
C45 C44 C43 103.4(2) ?
C45 C44 H44A 111.1 n
C43 C44 H44A 111.1 n
C45 C44 H44B 111.1 n
C43 C44 H44B 111.1 n
H44A C44 H44B 109.1 n
O41 C45 C44 105.37(19) ?
O41 C45 H45A 110.7 n
C44 C45 H45A 110.7 n
O41 C45 H45B 110.7 n
C44 C45 H45B 110.7 n
H45A C45 H45B 108.8 n
C52 C51 C56 111.9(2) ?
C52 C51 B1 127.2(2) ?
C56 C51 B1 120.2(2) ?
F52 C52 C53 114.4(2) ?
F52 C52 C51 120.7(2) ?
C53 C52 C51 124.9(2) ?
F53 C53 C52 120.8(2) ?
F53 C53 C54 119.2(2) ?
C52 C53 C54 120.0(2) ?
F54 C54 C53 120.6(2) ?
F54 C54 C55 121.5(2) ?
C53 C54 C55 118.0(2) ?
F55 C55 C56 120.9(2) ?
F55 C55 C54 119.3(2) ?
C56 C55 C54 119.7(2) ?
F56 C56 C55 115.4(2) ?
F56 C56 C51 119.2(2) ?
C55 C56 C51 125.4(2) ?
C62 C61 C66 113.1(2) ?
C62 C61 B1 126.6(2) ?
C66 C61 B1 120.3(2) ?
F62 C62 C63 114.4(2) ?
F62 C62 C61 121.6(2) ?
C63 C62 C61 124.0(2) ?
F63 C63 C64 119.6(2) ?
F63 C63 C62 120.4(2) ?
C64 C63 C62 120.0(2) ?
F64 C64 C63 120.8(2) ?
F64 C64 C65 120.5(2) ?
C63 C64 C65 118.7(2) ?
F65 C65 C66 120.5(2) ?
F65 C65 C64 120.2(2) ?
C66 C65 C64 119.3(2) ?
F66 C66 C65 115.9(2) ?
F66 C66 C61 119.2(2) ?
C65 C66 C61 124.8(2) ?
C76 C71 C72 112.7(2) ?
C76 C71 B1 119.9(2) ?
C72 C71 B1 127.4(2) ?
F72 C72 C73 115.0(2) ?
F72 C72 C71 121.0(2) ?
C73 C72 C71 124.1(2) ?
F73 C73 C74 120.1(2) ?
F73 C73 C72 120.4(2) ?
C74 C73 C72 119.6(2) ?
F74 C74 C73 120.8(3) ?
F74 C74 C75 120.0(3) ?
C73 C74 C75 119.2(2) ?
F75 C75 C74 119.7(2) ?
F75 C75 C76 120.9(2) ?
C74 C75 C76 119.4(2) ?
F76 C76 C75 115.5(2) ?
F76 C76 C71 119.7(2) ?
C75 C76 C71 124.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 O41 2.2207(16) ?
Zr1 C33 2.470(2) ?
Zr1 S1 2.4726(6) ?
Zr1 C32 2.477(2) ?
Zr1 C22 2.499(2) ?
Zr1 C21 2.503(2) ?
Zr1 C23 2.503(2) ?
Zr1 C34 2.510(2) ?
Zr1 C25 2.523(2) ?
Zr1 C24 2.527(2) ?
Zr1 C31 2.528(2) ?
Zr1 C35 2.528(2) ?
S1 C11 1.775(2) ?
C1 B1 1.633(4) ?
C1 H1A 0.9800 n
C1 H1B 0.9800 n
C1 H1C 0.9800 n
B1 C61 1.660(3) ?
B1 C71 1.661(4) ?
B1 C51 1.664(4) ?
C11 C12 1.386(3) ?
C11 C16 1.406(3) ?
C12 C13 1.389(4) ?
C12 H12 0.9500 n
C13 C14 1.379(4) ?
C13 H13 0.9500 n
C14 C15 1.391(4) ?
C14 H14 0.9500 n
C15 C16 1.385(3) ?
C15 H15 0.9500 n
C16 O17 1.370(3) ?
O17 C18 1.431(3) ?
C18 H18A 0.9800 n
C18 H18B 0.9800 n
C18 H18C 0.9800 n
C21 C22 1.412(3) ?
C21 C25 1.415(3) ?
C21 H21 0.9500 n
C22 C23 1.410(3) ?
C22 H22 0.9500 n
C23 C24 1.417(3) ?
C23 H23 0.9500 n
C24 C25 1.402(4) ?
C24 H24 0.9500 n
C25 H25 0.9500 n
C31 C32 1.404(4) ?
C31 C35 1.405(4) ?
C31 H31 0.9500 n
C32 C33 1.412(4) ?
C32 H32 0.9500 n
C33 C34 1.402(4) ?
C33 H33 0.9500 n
C34 C35 1.414(4) ?
C34 H34 0.9500 n
C35 H35 0.9500 n
O41 C45 1.481(3) ?
O41 C42 1.483(3) ?
C42 C43 1.509(4) ?
C42 H42A 0.9900 n
C42 H42B 0.9900 n
C43 C44 1.529(4) ?
C43 H43A 0.9900 n
C43 H43B 0.9900 n
C44 C45 1.513(4) ?
C44 H44A 0.9900 n
C44 H44B 0.9900 n
C45 H45A 0.9900 n
C45 H45B 0.9900 n
C51 C52 1.390(3) ?
C51 C56 1.395(3) ?
F52 C52 1.365(3) ?
C52 C53 1.374(3) ?
F53 C53 1.352(3) ?
C53 C54 1.377(3) ?
F54 C54 1.341(3) ?
C54 C55 1.379(4) ?
F55 C55 1.352(3) ?
C55 C56 1.368(4) ?
F56 C56 1.365(3) ?
C61 C62 1.387(3) ?
C61 C66 1.391(3) ?
F62 C62 1.355(3) ?
C62 C63 1.384(3) ?
F63 C63 1.349(3) ?
C63 C64 1.370(4) ?
F64 C64 1.345(3) ?
C64 C65 1.379(3) ?
F65 C65 1.349(3) ?
C65 C66 1.376(3) ?
F66 C66 1.359(3) ?
C71 C76 1.384(3) ?
C71 C72 1.392(3) ?
F72 C72 1.358(3) ?
C72 C73 1.389(3) ?
F73 C73 1.354(3) ?
C73 C74 1.366(4) ?
F74 C74 1.349(3) ?
C74 C75 1.367(4) ?
F75 C75 1.354(3) ?
C75 C76 1.382(3) ?
F76 C76 1.359(3) ?
