#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:03:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180166 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/62/7106248.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_7106248
loop_
_publ_author_name
'Jean-Charles Buffet'
'Jun Okuda'
_publ_section_title
;
 Group 4 metal initiators for the controlled stereoselective
 polymerization of lactide monomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              4796
_journal_paper_doi               10.1039/c1cc10149h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C63 H82 O4 S2 Zr'
_chemical_formula_sum            'C63 H82 O4 S2 Zr'
_chemical_formula_weight         1058.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9818(16)
_cell_length_b                   18.392(3)
_cell_length_c                   31.754(5)
_cell_measurement_reflns_used    11966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.3
_cell_volume                     5829.6(16)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'INCOATEC microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1693
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            70189
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.8942
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      1.21
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.816
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         11966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                10389
_reflns_number_total             11966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10149h.txt
_cod_data_source_block           c10_a10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5829.8(16)
_cod_database_code               7106248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7151(4) 0.94888(17) 0.48480(10) 0.0178(7) Uani 1 1 d . . .
C2 C 0.5788(4) 0.94193(18) 0.49416(10) 0.0169(7) Uani 1 1 d . . .
C3 C 0.4852(3) 0.92745(17) 0.46259(10) 0.0175(7) Uani 1 1 d . . .
H3 H 0.3929 0.9235 0.4696 0.021 Uiso 1 1 calc R . .
C4 C 0.5261(4) 0.91874(18) 0.42091(10) 0.0185(7) Uani 1 1 d . . .
C5 C 0.6635(4) 0.91944(19) 0.41299(11) 0.0205(8) Uani 1 1 d . . .
H5 H 0.6934 0.9102 0.3851 0.025 Uiso 1 1 calc R . .
C6 C 0.7588(3) 0.93297(18) 0.44389(10) 0.0194(8) Uani 1 1 d . . .
C7 C 0.9106(3) 0.93040(19) 0.43504(12) 0.0209(8) Uani 1 1 d . . .
C8 C 0.9410(4) 0.8984(2) 0.39139(11) 0.0279(9) Uani 1 1 d . . .
H8A H 0.9032 0.9301 0.3696 0.042 Uiso 1 1 calc R . .
H8B H 0.9009 0.8499 0.3891 0.042 Uiso 1 1 calc R . .
H8C H 1.0382 0.8948 0.3876 0.042 Uiso 1 1 calc R . .
C9 C 0.9656(4) 1.00801(19) 0.43687(11) 0.0255(8) Uani 1 1 d . . .
H9A H 0.9540 1.0275 0.4654 0.038 Uiso 1 1 calc R . .
H9B H 0.9171 1.0386 0.4167 0.038 Uiso 1 1 calc R . .
H9C H 1.0611 1.0076 0.4297 0.038 Uiso 1 1 calc R . .
C10 C 0.9761(4) 0.88017(19) 0.46813(11) 0.0213(8) Uani 1 1 d . . .
C11 C 0.9165(4) 0.8127(2) 0.47583(12) 0.0268(8) Uani 1 1 d . . .
H11 H 0.8393 0.7987 0.4603 0.032 Uiso 1 1 calc R . .
C12 C 0.9686(4) 0.7661(2) 0.50584(13) 0.0324(10) Uani 1 1 d . . .
H12 H 0.9267 0.7206 0.5110 0.039 Uiso 1 1 calc R . .
C13 C 1.0821(5) 0.7856(2) 0.52834(13) 0.0366(10) Uani 1 1 d . . .
H13 H 1.1174 0.7540 0.5492 0.044 Uiso 1 1 calc R . .
C14 C 1.1435(4) 0.8515(3) 0.52016(13) 0.0378(10) Uani 1 1 d . . .
H14 H 1.2222 0.8649 0.5351 0.045 Uiso 1 1 calc R . .
C15 C 1.0901(4) 0.8981(2) 0.49014(12) 0.0277(9) Uani 1 1 d . . .
H15 H 1.1330 0.9433 0.4847 0.033 Uiso 1 1 calc R . .
C16 C 0.4216(4) 0.91054(19) 0.38569(11) 0.0192(7) Uani 1 1 d . . .
C17 C 0.3284(4) 0.84663(19) 0.39630(11) 0.0239(8) Uani 1 1 d . . .
H17A H 0.2783 0.8577 0.4221 0.036 Uiso 1 1 calc R . .
H17B H 0.3818 0.8026 0.4006 0.036 Uiso 1 1 calc R . .
H17C H 0.2655 0.8389 0.3730 0.036 Uiso 1 1 calc R . .
C18 C 0.4885(4) 0.8936(2) 0.34310(11) 0.0251(8) Uani 1 1 d . . .
H18A H 0.5439 0.8498 0.3458 0.038 Uiso 1 1 calc R . .
H18B H 0.5449 0.9347 0.3346 0.038 Uiso 1 1 calc R . .
H18C H 0.4193 0.8854 0.3217 0.038 Uiso 1 1 calc R . .
C19 C 0.3402(3) 0.9810(2) 0.38027(10) 0.0195(7) Uani 1 1 d . . .
C20 C 0.3659(4) 1.04463(19) 0.40321(11) 0.0222(8) Uani 1 1 d . . .
H20 H 0.4357 1.0447 0.4236 0.027 Uiso 1 1 calc R . .
C21 C 0.2920(4) 1.10735(19) 0.39687(11) 0.0272(8) Uani 1 1 d . . .
H21 H 0.3117 1.1496 0.4129 0.033 Uiso 1 1 calc R . .
C22 C 0.1900(4) 1.1094(2) 0.36759(11) 0.0274(9) Uani 1 1 d . . .
H22 H 0.1387 1.1524 0.3636 0.033 Uiso 1 1 calc R . .
C23 C 0.1640(4) 1.0471(2) 0.34398(12) 0.0277(9) Uani 1 1 d . . .
H23 H 0.0951 1.0476 0.3234 0.033 Uiso 1 1 calc R . .
C24 C 0.2378(3) 0.9849(2) 0.35047(10) 0.0223(8) Uani 1 1 d . . .
H24 H 0.2183 0.9431 0.3340 0.027 Uiso 1 1 calc R . .
C25 C 0.5404(3) 0.86919(17) 0.57152(11) 0.0203(7) Uani 1 1 d . . .
H25A H 0.5151 0.8740 0.6015 0.024 Uiso 1 1 calc R . .
H25B H 0.4737 0.8369 0.5580 0.024 Uiso 1 1 calc R . .
C26 C 0.6750(4) 0.83258(18) 0.56935(12) 0.0230(7) Uani 1 1 d . . .
H26A H 0.7007 0.8279 0.5394 0.028 Uiso 1 1 calc R . .
H26B H 0.6658 0.7828 0.5809 0.028 Uiso 1 1 calc R . .
C27 C 0.7399(3) 0.89138(17) 0.64797(10) 0.0174(7) Uani 1 1 d . . .
C28 C 0.6911(3) 0.96091(17) 0.65710(10) 0.0167(7) Uani 1 1 d . . .
C29 C 0.6294(3) 0.97267(19) 0.69696(10) 0.0175(7) Uani 1 1 d . . .
C30 C 0.6245(3) 0.91529(19) 0.72442(11) 0.0177(7) Uani 1 1 d . . .
H30 H 0.5842 0.9230 0.7512 0.021 Uiso 1 1 calc R . .
C31 C 0.6755(3) 0.84580(18) 0.71551(10) 0.0176(7) Uani 1 1 d . . .
C32 C 0.7338(3) 0.83458(18) 0.67692(10) 0.0185(7) Uani 1 1 d . . .
H32 H 0.7699 0.7883 0.6700 0.022 Uiso 1 1 calc R . .
C33 C 0.5751(4) 1.04845(18) 0.70729(11) 0.0198(8) Uani 1 1 d . . .
C34 C 0.5143(4) 1.05083(19) 0.75203(11) 0.0273(9) Uani 1 1 d . . .
H34A H 0.4420 1.0150 0.7541 0.041 Uiso 1 1 calc R . .
H34B H 0.4784 1.0995 0.7575 0.041 Uiso 1 1 calc R . .
H34C H 0.5839 1.0395 0.7728 0.041 Uiso 1 1 calc R . .
C35 C 0.4599(4) 1.06636(19) 0.67646(12) 0.0248(8) Uani 1 1 d . . .
H35A H 0.4953 1.0695 0.6477 0.037 Uiso 1 1 calc R . .
H35B H 0.4194 1.1130 0.6843 0.037 Uiso 1 1 calc R . .
H35C H 0.3919 1.0280 0.6778 0.037 Uiso 1 1 calc R . .
C36 C 0.6903(4) 1.10307(18) 0.70556(11) 0.0216(8) Uani 1 1 d . . .
C37 C 0.7975(5) 1.0960(2) 0.73296(12) 0.0339(10) Uani 1 1 d . . .
H37 H 0.7980 1.0567 0.7524 0.041 Uiso 1 1 calc R . .
C38 C 0.9039(5) 1.1443(3) 0.73298(14) 0.0455(12) Uani 1 1 d . . .
H38 H 0.9766 1.1375 0.7519 0.055 Uiso 1 1 calc R . .
C39 C 0.9041(5) 1.2023(2) 0.70543(13) 0.0387(11) Uani 1 1 d . . .
H39 H 0.9759 1.2363 0.7057 0.046 Uiso 1 1 calc R . .
C40 C 0.8003(4) 1.2107(2) 0.67762(12) 0.0316(9) Uani 1 1 d . . .
H40 H 0.8006 1.2503 0.6584 0.038 Uiso 1 1 calc R . .
C41 C 0.6939(4) 1.16125(18) 0.67735(11) 0.0227(8) Uani 1 1 d . . .
H41 H 0.6231 1.1673 0.6577 0.027 Uiso 1 1 calc R . .
C42 C 0.6626(4) 0.78607(18) 0.74952(11) 0.0198(7) Uani 1 1 d . . .
C43 C 0.7459(4) 0.71873(18) 0.73845(11) 0.0252(9) Uani 1 1 d . . .
H43A H 0.8399 0.7328 0.7348 0.038 Uiso 1 1 calc R . .
H43B H 0.7122 0.6974 0.7122 0.038 Uiso 1 1 calc R . .
H43C H 0.7387 0.6830 0.7612 0.038 Uiso 1 1 calc R . .
C44 C 0.5138(4) 0.7639(2) 0.75060(13) 0.0261(8) Uani 1 1 d . . .
H44A H 0.5008 0.7254 0.7715 0.039 Uiso 1 1 calc R . .
H44B H 0.4868 0.7461 0.7228 0.039 Uiso 1 1 calc R . .
H44C H 0.4590 0.8062 0.7582 0.039 Uiso 1 1 calc R . .
C45 C 0.7116(4) 0.81469(17) 0.79214(10) 0.0197(7) Uani 1 1 d . . .
C46 C 0.6448(4) 0.8012(2) 0.82961(12) 0.0300(9) Uani 1 1 d . . .
H46 H 0.5638 0.7741 0.8292 0.036 Uiso 1 1 calc R . .
C47 C 0.6945(5) 0.8269(2) 0.86788(12) 0.0394(11) Uani 1 1 d . . .
H47 H 0.6466 0.8177 0.8932 0.047 Uiso 1 1 calc R . .
C48 C 0.8123(5) 0.8652(2) 0.86910(13) 0.0409(11) Uani 1 1 d . . .
H48 H 0.8465 0.8827 0.8951 0.049 Uiso 1 1 calc R . .
C49 C 0.8812(5) 0.8781(2) 0.83169(13) 0.0359(10) Uani 1 1 d . . .
H49 H 0.9632 0.9043 0.8321 0.043 Uiso 1 1 calc R . .
C50 C 0.8305(4) 0.8530(2) 0.79395(12) 0.0280(9) Uani 1 1 d . . .
H50 H 0.8784 0.8622 0.7687 0.034 Uiso 1 1 calc R . .
C51 C 0.6402(4) 1.1712(2) 0.52912(12) 0.0260(8) Uani 1 1 d . . .
C52 C 0.5653(6) 1.2195(3) 0.55915(15) 0.0577(15) Uani 1 1 d . . .
H52A H 0.4958 1.1912 0.5735 0.087 Uiso 1 1 calc R . .
H52B H 0.5235 1.2595 0.5435 0.087 Uiso 1 1 calc R . .
H52C H 0.6277 1.2395 0.5800 0.087 Uiso 1 1 calc R . .
C53 C 0.7582(6) 1.2117(3) 0.50979(19) 0.0684(18) Uani 1 1 d . . .
H53A H 0.8202 1.2266 0.5321 0.103 Uiso 1 1 calc R . .
H53B H 0.7256 1.2548 0.4949 0.103 Uiso 1 1 calc R . .
H53C H 0.8049 1.1797 0.4899 0.103 Uiso 1 1 calc R . .
C54 C 0.5481(5) 1.1433(2) 0.49448(14) 0.0469(12) Uani 1 1 d . . .
H54A H 0.5967 1.1083 0.4769 0.070 Uiso 1 1 calc R . .
H54B H 0.5181 1.1842 0.4771 0.070 Uiso 1 1 calc R . .
H54C H 0.4701 1.1194 0.5072 0.070 Uiso 1 1 calc R . .
C55 C 1.0854(5) 1.0838(3) 0.58966(16) 0.0452(12) Uani 1 1 d . . .
C56 C 1.0967(10) 1.0795(6) 0.6371(3) 0.158(4) Uani 1 1 d . . .
H56A H 1.0100 1.0654 0.6490 0.237 Uiso 1 1 calc R . .
H56B H 1.1229 1.1271 0.6482 0.237 Uiso 1 1 calc R . .
H56C H 1.1645 1.0433 0.6447 0.237 Uiso 1 1 calc R . .
C57 C 1.0663(8) 1.1655(4) 0.5866(3) 0.132(4) Uani 1 1 d . . .
H57A H 1.0563 1.1794 0.5570 0.197 Uiso 1 1 calc R . .
H57B H 1.1445 1.1902 0.5986 0.197 Uiso 1 1 calc R . .
H57C H 0.9857 1.1796 0.6022 0.197 Uiso 1 1 calc R . .
C58 C 1.1877(7) 1.0561(7) 0.5666(5) 0.317(12) Uani 1 1 d . . .
H58A H 1.1588 1.0503 0.5373 0.475 Uiso 1 1 calc R . .
H58B H 1.2138 1.0087 0.5780 0.475 Uiso 1 1 calc R . .
H58C H 1.2643 1.0894 0.5677 0.475 Uiso 1 1 calc R . .
O1 O 0.8017(2) 0.96983(13) 0.51430(6) 0.0188(5) Uani 1 1 d . . .
O2 O 0.7015(2) 1.01442(12) 0.62899(7) 0.0196(5) Uani 1 1 d . . .
O3 O 0.9615(2) 1.05031(13) 0.57946(8) 0.0264(6) Uani 1 1 d . . .
O4 O 0.6927(3) 1.11150(13) 0.55161(7) 0.0232(6) Uani 1 1 d . . .
S1 S 0.52832(9) 0.95844(5) 0.54713(3) 0.01831(19) Uani 1 1 d . . .
S2 S 0.81109(9) 0.87841(5) 0.59728(3) 0.01971(19) Uani 1 1 d . . .
Zr1 Zr 0.77934(3) 1.024304(17) 0.570065(10) 0.01735(9) Uani 1 1 d . . .
C1S C 1.1156(6) 0.9669(3) 0.74196(18) 0.0662(16) Uani 1 1 d . . .
H1S1 H 1.1589 1.0000 0.7220 0.099 Uiso 1 1 calc R . .
H1S2 H 1.1247 0.9862 0.7706 0.099 Uiso 1 1 calc R . .
H1S3 H 1.0204 0.9623 0.7349 0.099 Uiso 1 1 calc R . .
C2S C 1.1781(8) 0.8970(5) 0.7396(4) 0.153(5) Uani 1 1 d . . .
H2S1 H 1.1545 0.8699 0.7655 0.184 Uiso 1 1 calc R . .
H2S2 H 1.2763 0.9045 0.7400 0.184 Uiso 1 1 calc R . .
C3S C 1.1460(14) 0.8513(7) 0.7038(3) 0.216(8) Uani 1 1 d . . .
H3S1 H 1.1303 0.8019 0.7151 0.259 Uiso 1 1 calc R . .
H3S2 H 1.0588 0.8686 0.6928 0.259 Uiso 1 1 calc R . .
C4S C 1.2191(15) 0.8439(7) 0.6732(3) 0.237(9) Uani 1 1 d . . .
H4S1 H 1.3095 0.8440 0.6859 0.284 Uiso 1 1 calc R . .
H4S2 H 1.2113 0.8916 0.6589 0.284 Uiso 1 1 calc R . .
C5S C 1.2336(10) 0.7968(5) 0.6401(2) 0.131(4) Uani 1 1 d . . .
H5S1 H 1.2956 0.7578 0.6480 0.197 Uiso 1 1 calc R . .
H5S2 H 1.2692 0.8230 0.6156 0.197 Uiso 1 1 calc R . .
H5S3 H 1.1462 0.7758 0.6329 0.197 Uiso 1 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'
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
O1 C1 C2 120.6(3) . . ?
O1 C1 C6 120.7(3) . . ?
C2 C1 C6 118.8(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 S1 121.4(3) . . ?
C1 C2 S1 117.4(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C16 120.2(3) . . ?
C5 C4 C16 122.5(3) . . ?
C6 C5 C4 123.2(3) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 122.6(3) . . ?
C1 C6 C7 118.8(3) . . ?
C8 C7 C9 108.7(3) . . ?
C8 C7 C6 111.7(3) . . ?
C9 C7 C6 108.5(3) . . ?
C8 C7 C10 107.5(3) . . ?
C9 C7 C10 112.3(3) . . ?
C6 C7 C10 108.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.5(4) . . ?
C15 C10 C7 123.5(3) . . ?
C11 C10 C7 118.0(3) . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 121.2(4) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C4 109.1(3) . . ?
C17 C16 C18 107.5(3) . . ?
C4 C16 C18 111.4(3) . . ?
C17 C16 C19 110.4(3) . . ?
C4 C16 C19 110.9(3) . . ?
C18 C16 C19 107.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 116.3(3) . . ?
C24 C19 C16 120.4(3) . . ?
C20 C19 C16 123.2(3) . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 122.4(3) . . ?
C23 C24 H24 118.8 . . ?
C19 C24 H24 118.8 . . ?
C26 C25 S1 116.4(2) . . ?
C26 C25 H25A 108.2 . . ?
S1 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
S1 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 S2 115.8(2) . . ?
C25 C26 H26A 108.3 . . ?
S2 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
S2 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C32 C27 C28 122.3(3) . . ?
C32 C27 S2 121.0(2) . . ?
C28 C27 S2 116.8(2) . . ?
O2 C28 C27 120.6(3) . . ?
O2 C28 C29 121.1(3) . . ?
C27 C28 C29 118.3(3) . . ?
C30 C29 C28 117.7(3) . . ?
C30 C29 C33 123.5(3) . . ?
C28 C29 C33 118.8(3) . . ?
C29 C30 C31 124.1(3) . . ?
C29 C30 H30 118.0 . . ?
C31 C30 H30 118.0 . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 C42 123.5(3) . . ?
C30 C31 C42 118.4(3) . . ?
C31 C32 C27 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C36 C33 C29 108.9(3) . . ?
C36 C33 C35 113.4(3) . . ?
C29 C33 C35 108.8(3) . . ?
C36 C33 C34 108.1(3) . . ?
C29 C33 C34 111.2(3) . . ?
C35 C33 C34 106.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 117.1(3) . . ?
C37 C36 C33 119.8(3) . . ?
C41 C36 C33 123.1(3) . . ?
C38 C37 C36 122.2(3) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.9(4) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C45 C42 C43 107.9(3) . . ?
C45 C42 C44 112.3(3) . . ?
C43 C42 C44 108.3(3) . . ?
C45 C42 C31 110.3(3) . . ?
C43 C42 C31 111.7(3) . . ?
C44 C42 C31 106.5(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 117.9(3) . . ?
C50 C45 C42 119.1(3) . . ?
C46 C45 C42 122.9(3) . . ?
C45 C46 C47 121.1(4) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 119.1(4) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C45 C50 C49 121.5(4) . . ?
C45 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
O4 C51 C52 108.9(3) . . ?
O4 C51 C53 107.3(3) . . ?
C52 C51 C53 110.6(4) . . ?
O4 C51 C54 109.1(3) . . ?
C52 C51 C54 110.9(4) . . ?
C53 C51 C54 109.9(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C55 O3 111.7(4) . . ?
C58 C55 C56 117.6(9) . . ?
O3 C55 C56 105.7(5) . . ?
C58 C55 C57 115.6(8) . . ?
O3 C55 C57 107.8(5) . . ?
C56 C55 C57 97.2(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1 O1 Zr1 132.8(2) . . ?
C28 O2 Zr1 135.4(2) . . ?
C55 O3 Zr1 167.7(3) . . ?
C51 O4 Zr1 167.1(2) . . ?
C2 S1 C25 103.25(16) . . ?
C2 S1 Zr1 93.69(12) . . ?
C25 S1 Zr1 102.37(12) . . ?
C27 S2 C26 101.78(17) . . ?
C27 S2 Zr1 95.99(11) . . ?
C26 S2 Zr1 101.84(11) . . ?
O3 Zr1 O4 105.62(11) . . ?
O3 Zr1 O2 104.08(10) . . ?
O4 Zr1 O2 100.59(10) . . ?
O3 Zr1 O1 98.89(10) . . ?
O4 Zr1 O1 101.21(10) . . ?
O2 Zr1 O1 142.53(9) . . ?
O3 Zr1 S2 94.77(8) . . ?
O4 Zr1 S2 159.43(8) . . ?
O2 Zr1 S2 71.21(6) . . ?
O1 Zr1 S2 77.79(7) . . ?
O3 Zr1 S1 167.79(8) . . ?
O4 Zr1 S1 83.20(8) . . ?
O2 Zr1 S1 82.09(7) . . ?
O1 Zr1 S1 70.71(7) . . ?
S2 Zr1 S1 77.06(3) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 117.7(10) . . ?
C1S C2S H2S1 107.9 . . ?
C3S C2S H2S1 107.9 . . ?
C1S C2S H2S2 107.9 . . ?
C3S C2S H2S2 107.9 . . ?
H2S1 C2S H2S2 107.2 . . ?
C4S C3S C2S 123.8(14) . . ?
C4S C3S H3S1 106.4 . . ?
C2S C3S H3S1 106.4 . . ?
C4S C3S H3S2 106.4 . . ?
C2S C3S H3S2 106.4 . . ?
H3S1 C3S H3S2 106.5 . . ?
C3S C4S C5S 138.0(16) . . ?
C3S C4S H4S1 102.6 . . ?
C5S C4S H4S1 102.6 . . ?
C3S C4S H4S2 102.6 . . ?
C5S C4S H4S2 102.6 . . ?
H4S1 C4S H4S2 105.0 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
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
C1 O1 1.332(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.401(5) . ?
C2 C3 1.396(5) . ?
C2 S1 1.782(3) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 C16 1.537(5) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.541(5) . ?
C7 C8 1.536(5) . ?
C7 C9 1.531(5) . ?
C7 C10 1.545(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.375(5) . ?
C10 C11 1.398(5) . ?
C11 C12 1.384(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.537(5) . ?
C16 C18 1.540(5) . ?
C16 C19 1.539(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.395(5) . ?
C19 C20 1.403(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.504(5) . ?
C25 S1 1.819(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 S2 1.829(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.393(4) . ?
C27 C28 1.399(4) . ?
C27 S2 1.776(3) . ?
C28 O2 1.333(4) . ?
C28 C29 1.424(4) . ?
C29 C30 1.370(5) . ?
C29 C33 1.531(5) . ?
C30 C31 1.404(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(5) . ?
C31 C42 1.546(4) . ?
C32 H32 0.9500 . ?
C33 C36 1.528(5) . ?
C33 C35 1.546(5) . ?
C33 C34 1.545(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.385(5) . ?
C36 C41 1.396(5) . ?
C37 C38 1.385(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C45 1.532(5) . ?
C42 C43 1.532(5) . ?
C42 C44 1.541(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.381(5) . ?
C45 C46 1.386(5) . ?
C46 C47 1.395(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.372(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 O4 1.410(4) . ?
C51 C52 1.504(6) . ?
C51 C53 1.523(6) . ?
C51 C54 1.523(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C58 1.356(8) . ?
C55 O3 1.419(5) . ?
C55 C56 1.511(9) . ?
C55 C57 1.518(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O1 Zr1 2.047(2) . ?
O2 Zr1 2.034(2) . ?
O3 Zr1 1.904(3) . ?
O4 Zr1 1.914(2) . ?
S1 Zr1 2.8768(10) . ?
S2 Zr1 2.8369(10) . ?
C1S C2S 1.430(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.452(12) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.222(13) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.370(12) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
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
O1 C1 C2 C3 173.2(3) . . . . ?
C6 C1 C2 C3 -7.2(5) . . . . ?
O1 C1 C2 S1 -2.5(4) . . . . ?
C6 C1 C2 S1 177.1(2) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
S1 C2 C3 C4 176.4(3) . . . . ?
C2 C3 C4 C5 4.9(5) . . . . ?
C2 C3 C4 C16 -173.8(3) . . . . ?
C3 C4 C5 C6 -4.3(5) . . . . ?
C16 C4 C5 C6 174.3(3) . . . . ?
C4 C5 C6 C1 -2.0(5) . . . . ?
C4 C5 C6 C7 177.4(3) . . . . ?
O1 C1 C6 C5 -172.7(3) . . . . ?
C2 C1 C6 C5 7.7(5) . . . . ?
O1 C1 C6 C7 7.9(5) . . . . ?
C2 C1 C6 C7 -171.7(3) . . . . ?
C5 C6 C7 C8 -10.2(5) . . . . ?
C1 C6 C7 C8 169.2(3) . . . . ?
C5 C6 C7 C9 109.7(4) . . . . ?
C1 C6 C7 C9 -71.0(4) . . . . ?
C5 C6 C7 C10 -128.3(3) . . . . ?
C1 C6 C7 C10 51.1(4) . . . . ?
C8 C7 C10 C15 106.1(4) . . . . ?
C9 C7 C10 C15 -13.4(5) . . . . ?
C6 C7 C10 C15 -133.1(4) . . . . ?
C8 C7 C10 C11 -73.5(4) . . . . ?
C9 C7 C10 C11 167.0(3) . . . . ?
C6 C7 C10 C11 47.3(4) . . . . ?
C15 C10 C11 C12 2.0(5) . . . . ?
C7 C10 C11 C12 -178.4(3) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C11 C10 C15 C14 -1.6(6) . . . . ?
C7 C10 C15 C14 178.8(3) . . . . ?
C13 C14 C15 C10 0.1(6) . . . . ?
C3 C4 C16 C17 -55.5(4) . . . . ?
C5 C4 C16 C17 125.8(4) . . . . ?
C3 C4 C16 C18 -174.0(3) . . . . ?
C5 C4 C16 C18 7.4(5) . . . . ?
C3 C4 C16 C19 66.3(4) . . . . ?
C5 C4 C16 C19 -112.4(4) . . . . ?
C17 C16 C19 C24 -57.7(4) . . . . ?
C4 C16 C19 C24 -178.7(3) . . . . ?
C18 C16 C19 C24 59.3(4) . . . . ?
C17 C16 C19 C20 124.5(3) . . . . ?
C4 C16 C19 C20 3.5(5) . . . . ?
C18 C16 C19 C20 -118.5(3) . . . . ?
C24 C19 C20 C21 1.0(5) . . . . ?
C16 C19 C20 C21 178.8(3) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 -0.8(6) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C20 C19 C24 C23 -0.9(5) . . . . ?
C16 C19 C24 C23 -178.8(3) . . . . ?
S1 C25 C26 S2 64.0(3) . . . . ?
C32 C27 C28 O2 178.4(3) . . . . ?
S2 C27 C28 O2 -1.5(4) . . . . ?
C32 C27 C28 C29 -2.1(5) . . . . ?
S2 C27 C28 C29 178.0(2) . . . . ?
O2 C28 C29 C30 -178.9(3) . . . . ?
C27 C28 C29 C30 1.5(5) . . . . ?
O2 C28 C29 C33 -0.3(5) . . . . ?
C27 C28 C29 C33 -179.8(3) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C33 C29 C30 C31 -179.2(3) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C29 C30 C31 C42 -179.8(3) . . . . ?
C30 C31 C32 C27 -0.5(5) . . . . ?
C42 C31 C32 C27 179.3(3) . . . . ?
C28 C27 C32 C31 1.6(5) . . . . ?
S2 C27 C32 C31 -178.6(3) . . . . ?
C30 C29 C33 C36 118.6(4) . . . . ?
C28 C29 C33 C36 -60.0(4) . . . . ?
C30 C29 C33 C35 -117.4(4) . . . . ?
C28 C29 C33 C35 64.0(4) . . . . ?
C30 C29 C33 C34 -0.4(5) . . . . ?
C28 C29 C33 C34 -179.0(3) . . . . ?
C29 C33 C36 C37 -62.0(4) . . . . ?
C35 C33 C36 C37 176.8(3) . . . . ?
C34 C33 C36 C37 59.0(4) . . . . ?
C29 C33 C36 C41 118.2(4) . . . . ?
C35 C33 C36 C41 -3.1(5) . . . . ?
C34 C33 C36 C41 -120.9(4) . . . . ?
C41 C36 C37 C38 0.4(6) . . . . ?
C33 C36 C37 C38 -179.4(4) . . . . ?
C36 C37 C38 C39 0.9(7) . . . . ?
C37 C38 C39 C40 -1.4(7) . . . . ?
C38 C39 C40 C41 0.6(7) . . . . ?
C37 C36 C41 C40 -1.3(5) . . . . ?
C33 C36 C41 C40 178.6(3) . . . . ?
C39 C40 C41 C36 0.7(6) . . . . ?
C32 C31 C42 C45 131.1(3) . . . . ?
C30 C31 C42 C45 -49.1(4) . . . . ?
C32 C31 C42 C43 11.1(5) . . . . ?
C30 C31 C42 C43 -169.1(3) . . . . ?
C32 C31 C42 C44 -106.9(4) . . . . ?
C30 C31 C42 C44 72.9(4) . . . . ?
C43 C42 C45 C50 76.6(4) . . . . ?
C44 C42 C45 C50 -164.2(3) . . . . ?
C31 C42 C45 C50 -45.6(4) . . . . ?
C43 C42 C45 C46 -100.6(4) . . . . ?
C44 C42 C45 C46 18.7(5) . . . . ?
C31 C42 C45 C46 137.2(3) . . . . ?
C50 C45 C46 C47 1.3(6) . . . . ?
C42 C45 C46 C47 178.5(4) . . . . ?
C45 C46 C47 C48 -1.0(6) . . . . ?
C46 C47 C48 C49 0.0(6) . . . . ?
C47 C48 C49 C50 0.5(6) . . . . ?
C46 C45 C50 C49 -0.8(5) . . . . ?
C42 C45 C50 C49 -178.1(4) . . . . ?
C48 C49 C50 C45 -0.1(6) . . . . ?
C2 C1 O1 Zr1 -20.8(5) . . . . ?
C6 C1 O1 Zr1 159.6(2) . . . . ?
C27 C28 O2 Zr1 -0.9(5) . . . . ?
C29 C28 O2 Zr1 179.5(2) . . . . ?
C58 C55 O3 Zr1 -155.0(13) . . . . ?
C56 C55 O3 Zr1 76.0(14) . . . . ?
C57 C55 O3 Zr1 -27.0(16) . . . . ?
C52 C51 O4 Zr1 -179.6(9) . . . . ?
C53 C51 O4 Zr1 -59.9(12) . . . . ?
C54 C51 O4 Zr1 59.2(12) . . . . ?
C3 C2 S1 C25 94.0(3) . . . . ?
C1 C2 S1 C25 -90.2(3) . . . . ?
C3 C2 S1 Zr1 -162.3(3) . . . . ?
C1 C2 S1 Zr1 13.4(3) . . . . ?
C26 C25 S1 C2 57.1(3) . . . . ?
C26 C25 S1 Zr1 -39.8(3) . . . . ?
C32 C27 S2 C26 78.8(3) . . . . ?
C28 C27 S2 C26 -101.3(3) . . . . ?
C32 C27 S2 Zr1 -177.7(3) . . . . ?
C28 C27 S2 Zr1 2.1(3) . . . . ?
C25 C26 S2 C27 51.6(3) . . . . ?
C25 C26 S2 Zr1 -47.2(3) . . . . ?
C55 O3 Zr1 O4 37.1(13) . . . . ?
C55 O3 Zr1 O2 -68.4(13) . . . . ?
C55 O3 Zr1 O1 141.5(13) . . . . ?
C55 O3 Zr1 S2 -140.2(13) . . . . ?
C55 O3 Zr1 S1 172.4(11) . . . . ?
C51 O4 Zr1 O3 83.6(11) . . . . ?
C51 O4 Zr1 O2 -168.4(11) . . . . ?
C51 O4 Zr1 O1 -19.1(11) . . . . ?
C51 O4 Zr1 S2 -104.2(11) . . . . ?
C51 O4 Zr1 S1 -87.8(11) . . . . ?
C28 O2 Zr1 O3 -88.5(3) . . . . ?
C28 O2 Zr1 O4 162.3(3) . . . . ?
C28 O2 Zr1 O1 37.6(4) . . . . ?
C28 O2 Zr1 S2 1.8(3) . . . . ?
C28 O2 Zr1 S1 80.8(3) . . . . ?
C1 O1 Zr1 O3 -164.4(3) . . . . ?
C1 O1 Zr1 O4 -56.4(3) . . . . ?
C1 O1 Zr1 O2 68.1(3) . . . . ?
C1 O1 Zr1 S2 102.6(3) . . . . ?
C1 O1 Zr1 S1 22.2(3) . . . . ?
C27 S2 Zr1 O3 101.52(14) . . . . ?
C26 S2 Zr1 O3 -155.08(14) . . . . ?
C27 S2 Zr1 O4 -71.0(2) . . . . ?
C26 S2 Zr1 O4 32.4(2) . . . . ?
C27 S2 Zr1 O2 -1.74(14) . . . . ?
C26 S2 Zr1 O2 101.65(14) . . . . ?
C27 S2 Zr1 O1 -160.39(13) . . . . ?
C26 S2 Zr1 O1 -57.00(14) . . . . ?
C27 S2 Zr1 S1 -87.67(12) . . . . ?
C26 S2 Zr1 S1 15.72(12) . . . . ?
C2 S1 Zr1 O3 -47.6(4) . . . . ?
C25 S1 Zr1 O3 56.8(4) . . . . ?
C2 S1 Zr1 O4 89.38(13) . . . . ?
C25 S1 Zr1 O4 -166.18(14) . . . . ?
C2 S1 Zr1 O2 -168.88(13) . . . . ?
C25 S1 Zr1 O2 -64.44(13) . . . . ?
C2 S1 Zr1 O1 -15.05(13) . . . . ?
C25 S1 Zr1 O1 89.39(14) . . . . ?
C2 S1 Zr1 S2 -96.44(11) . . . . ?
C25 S1 Zr1 S2 7.99(12) . . . . ?
C1S C2S C3S C4S 101.1(16) . . . . ?
C2S C3S C4S C5S 163.0(14) . . . . ?
