#------------------------------------------------------------------------------
#$Date: 2018-08-12 05:49:45 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/25/7002533.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_7002533
loop_
_publ_author_name
'Janas, Zofia'
'Godbole, Dorota'
'Nerkowski, Tomasz'
'Szczegot, Krzysztof'
_publ_section_title
;
 Zirconium and hafnium complexes of the thio(bisphenolato) ligand:
 synthesis, structural characterization and testing as 1-hexene
 polymerization catalysts
;
_journal_coden_ASTM              DTARAF
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8846
_journal_page_last               8853
_journal_paper_doi               10.1039/b907560g
_journal_year                    2009
_chemical_formula_moiety         'C104 H148 O8 S2 Zr2'
_chemical_formula_sum            'C104 H148 O8 S2 Zr2'
_chemical_formula_weight         1772.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 112.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.830(5)
_cell_length_b                   19.186(5)
_cell_length_c                   28.187(4)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     9933(4)
_computing_cell_refinement
'CrysAlis RED V1.171.30,Oxford Diffraction Ltd.,2006'
_computing_data_reduction
' CrysAlis RED V1.171.30,Oxford Diffraction Ltd.,2006'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXTL V6.14, Bruker AXS 2003'
_computing_structure_refinement  'SHELXTL V6.14, Bruker AXS 2003'
_computing_structure_solution    'SHELXTL V6.14, Bruker AXS 2003'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       ω
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            112927
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED V1.171.13, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         21660
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0647
_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)+(0.0352P)²+6.1707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                17416
_reflns_number_total             21660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B907560G.txt
_cod_data_source_block           CCDC721085
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7002533
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.657736(14) 0.456200(14) 0.238154(11) 0.01178(7) Uani 1 1 d . . .
Zr2 Zr 0.837353(14) 0.507530(14) 0.257141(11) 0.01291(7) Uani 1 1 d . . .
S1 S 0.65023(4) 0.60373(4) 0.24630(3) 0.01322(15) Uani 1 1 d . . .
S2 S 0.84501(4) 0.36023(4) 0.24740(3) 0.01335(15) Uani 1 1 d . . .
O1 O 0.57396(10) 0.45425(10) 0.17356(7) 0.0164(4) Uani 1 1 d . . .
O2 O 0.60685(10) 0.47019(10) 0.28464(7) 0.0158(4) Uani 1 1 d . . .
O3 O 0.91788(10) 0.50770(10) 0.32317(8) 0.0191(5) Uani 1 1 d . . .
O4 O 0.89236(10) 0.49280(10) 0.21355(8) 0.0170(4) Uani 1 1 d . . .
O5 O 0.76052(10) 0.49539(10) 0.29597(7) 0.0138(4) Uani 1 1 d . . .
O6 O 0.80454(10) 0.60429(10) 0.24149(7) 0.0154(4) Uani 1 1 d . . .
O7 O 0.73434(10) 0.46938(10) 0.19882(7) 0.0140(4) Uani 1 1 d . . .
O8 O 0.69230(10) 0.36026(10) 0.25343(8) 0.0164(4) Uani 1 1 d . . .
C10 C 0.51851(15) 0.44041(17) 0.12750(11) 0.0191(7) Uani 1 1 d . . .
C11 C 0.48327(17) 0.49662(17) 0.09606(12) 0.0247(7) Uani 1 1 d . . .
C12 C 0.50450(18) 0.57100(18) 0.11293(13) 0.0282(8) Uani 1 1 d . . .
H12 H 0.5191 0.5723 0.1510 0.034 Uiso 1 1 calc R . .
C13 C 0.5708(2) 0.59415(19) 0.10155(14) 0.0372(9) Uani 1 1 d . . .
H13A H 0.5831 0.6424 0.1129 0.056 Uiso 1 1 calc R . .
H13B H 0.5595 0.5910 0.0646 0.056 Uiso 1 1 calc R . .
H13C H 0.6122 0.5638 0.1199 0.056 Uiso 1 1 calc R . .
C14 C 0.4420(2) 0.6232(2) 0.09019(16) 0.0489(11) Uani 1 1 d . . .
H14A H 0.4566 0.6685 0.1069 0.073 Uiso 1 1 calc R . .
H14B H 0.3990 0.6063 0.0957 0.073 Uiso 1 1 calc R . .
H14C H 0.4306 0.6280 0.0534 0.073 Uiso 1 1 calc R . .
C15 C 0.42900(19) 0.4803(2) 0.04851(13) 0.0371(9) Uani 1 1 d . . .
H15 H 0.4039 0.5168 0.0260 0.044 Uiso 1 1 calc R . .
C16 C 0.41150(19) 0.4116(2) 0.03386(14) 0.0396(10) Uani 1 1 d . . .
H16 H 0.3754 0.4016 0.0011 0.048 Uiso 1 1 calc R . .
C17 C 0.44573(18) 0.3579(2) 0.06611(14) 0.0359(9) Uani 1 1 d . . .
H17 H 0.4321 0.3112 0.0557 0.043 Uiso 1 1 calc R . .
C18 C 0.50024(16) 0.37074(17) 0.11391(13) 0.0253(7) Uani 1 1 d . . .
C19 C 0.53585(18) 0.31331(17) 0.15183(14) 0.0315(8) Uani 1 1 d . . .
H19 H 0.5889 0.3244 0.1680 0.038 Uiso 1 1 calc R . .
C110 C 0.5290(2) 0.2411(2) 0.12732(19) 0.0579(13) Uani 1 1 d . . .
H11A H 0.5589 0.2077 0.1529 0.087 Uiso 1 1 calc R . .
H11B H 0.5458 0.2432 0.0988 0.087 Uiso 1 1 calc R . .
H11C H 0.4780 0.2261 0.1146 0.087 Uiso 1 1 calc R . .
C111 C 0.50586(19) 0.3128(2) 0.19441(15) 0.0402(10) Uani 1 1 d . . .
H11D H 0.5328 0.2788 0.2206 0.060 Uiso 1 1 calc R . .
H11E H 0.4542 0.3001 0.1801 0.060 Uiso 1 1 calc R . .
H11F H 0.5113 0.3593 0.2098 0.060 Uiso 1 1 calc R . .
C20 C 0.57679(15) 0.49162(15) 0.31850(11) 0.0161(6) Uani 1 1 d . . .
C21 C 0.60953(16) 0.47057(16) 0.36987(12) 0.0204(7) Uani 1 1 d . . .
C22 C 0.67417(16) 0.42112(18) 0.38566(12) 0.0251(7) Uani 1 1 d . . .
H22 H 0.7033 0.4326 0.3644 0.030 Uiso 1 1 calc R . .
C23 C 0.72466(19) 0.4278(2) 0.44186(13) 0.0378(9) Uani 1 1 d . . .
H23A H 0.7670 0.3973 0.4488 0.057 Uiso 1 1 calc R . .
H23B H 0.6984 0.4142 0.4637 0.057 Uiso 1 1 calc R . .
H23C H 0.7410 0.4762 0.4492 0.057 Uiso 1 1 calc R . .
C24 C 0.64749(18) 0.34562(18) 0.37344(13) 0.0308(8) Uani 1 1 d . . .
H24A H 0.6895 0.3144 0.3817 0.046 Uiso 1 1 calc R . .
H24B H 0.6170 0.3416 0.3370 0.046 Uiso 1 1 calc R . .
H24C H 0.6190 0.3327 0.3939 0.046 Uiso 1 1 calc R . .
C25 C 0.57850(18) 0.49322(18) 0.40393(12) 0.0275(8) Uani 1 1 d . . .
H25 H 0.6001 0.4802 0.4390 0.033 Uiso 1 1 calc R . .
C26 C 0.51669(19) 0.53447(18) 0.38752(13) 0.0299(8) Uani 1 1 d . . .
H26 H 0.4962 0.5495 0.4113 0.036 Uiso 1 1 calc R . .
C27 C 0.48461(18) 0.55389(16) 0.33664(13) 0.0262(8) Uani 1 1 d . . .
H27 H 0.4419 0.5818 0.3258 0.031 Uiso 1 1 calc R . .
C28 C 0.51392(16) 0.53329(15) 0.30094(12) 0.0184(6) Uani 1 1 d . . .
C29 C 0.47814(15) 0.55358(15) 0.24467(12) 0.0186(7) Uani 1 1 d . . .
H29 H 0.5136 0.5430 0.2281 0.022 Uiso 1 1 calc R . .
C210 C 0.40959(18) 0.51059(18) 0.21716(13) 0.0321(8) Uani 1 1 d . . .
H21A H 0.3913 0.5207 0.1804 0.048 Uiso 1 1 calc R . .
H21B H 0.3723 0.5226 0.2307 0.048 Uiso 1 1 calc R . .
H21C H 0.4212 0.4609 0.2227 0.048 Uiso 1 1 calc R . .
C211 C 0.46133(19) 0.63153(17) 0.23806(14) 0.0334(9) Uani 1 1 d . . .
H21D H 0.4422 0.6433 0.2015 0.050 Uiso 1 1 calc R . .
H21E H 0.5060 0.6581 0.2558 0.050 Uiso 1 1 calc R . .
H21F H 0.4250 0.6432 0.2526 0.050 Uiso 1 1 calc R . .
C30 C 0.97095(16) 0.51380(17) 0.37100(12) 0.0228(7) Uani 1 1 d . . .
C31 C 0.99639(18) 0.45410(18) 0.40114(13) 0.0301(8) Uani 1 1 d . . .
C32 C 0.96486(19) 0.38266(17) 0.38148(13) 0.0333(9) Uani 1 1 d . . .
H32 H 0.9511 0.3827 0.3435 0.040 Uiso 1 1 calc R . .
C33 C 0.8956(2) 0.36991(19) 0.39154(14) 0.0429(10) Uani 1 1 d . . .
H33A H 0.8775 0.3228 0.3803 0.064 Uiso 1 1 calc R . .
H33B H 0.8585 0.4041 0.3725 0.064 Uiso 1 1 calc R . .
H33C H 0.9061 0.3746 0.4283 0.064 Uiso 1 1 calc R . .
C34 C 1.0187(2) 0.3231(2) 0.40323(16) 0.0600(14) Uani 1 1 d . . .
H34A H 0.9983 0.2800 0.3848 0.090 Uiso 1 1 calc R . .
H34B H 1.0278 0.3171 0.4397 0.090 Uiso 1 1 calc R . .
H34C H 1.0646 0.3340 0.3993 0.090 Uiso 1 1 calc R . .
C35 C 1.0490(2) 0.4628(2) 0.44972(14) 0.0466(11) Uani 1 1 d . . .
H35 H 1.0671 0.4232 0.4709 0.056 Uiso 1 1 calc R . .
C36 C 1.0757(2) 0.5282(2) 0.46790(15) 0.0523(12) Uani 1 1 d . . .
H36 H 1.1119 0.5330 0.5014 0.063 Uiso 1 1 calc R . .
C37 C 1.0503(2) 0.5866(2) 0.43789(15) 0.0440(10) Uani 1 1 d . . .
H37 H 1.0692 0.6312 0.4508 0.053 Uiso 1 1 calc R . .
C38 C 0.99692(17) 0.58070(18) 0.38841(14) 0.0299(8) Uani 1 1 d . . .
C39 C 0.96725(19) 0.64338(17) 0.35402(15) 0.0367(9) Uani 1 1 d . . .
H39 H 0.9135 0.6364 0.3365 0.044 Uiso 1 1 calc R . .
C310 C 0.9990(2) 0.6469(2) 0.31194(17) 0.0537(12) Uani 1 1 d . . .
H31A H 0.9766 0.6856 0.2887 0.081 Uiso 1 1 calc R . .
H31B H 0.9889 0.6031 0.2926 0.081 Uiso 1 1 calc R . .
H31C H 1.0518 0.6542 0.3277 0.081 Uiso 1 1 calc R . .
C311 C 0.9785(2) 0.7126(2) 0.38313(19) 0.0665(15) Uani 1 1 d . . .
H31D H 0.9536 0.7500 0.3593 0.100 Uiso 1 1 calc R . .
H31E H 1.0307 0.7230 0.3988 0.100 Uiso 1 1 calc R . .
H31F H 0.9585 0.7091 0.4100 0.100 Uiso 1 1 calc R . .
C40 C 0.92720(16) 0.47022(16) 0.18284(12) 0.0197(7) Uani 1 1 d . . .
C41 C 0.89886(17) 0.49019(17) 0.13097(12) 0.0244(7) Uani 1 1 d . . .
C42 C 0.83328(18) 0.53778(19) 0.11098(13) 0.0309(8) Uani 1 1 d . . .
H42 H 0.8019 0.5270 0.1307 0.037 Uiso 1 1 calc R . .
C43 C 0.7867(2) 0.5265(3) 0.05412(14) 0.0563(12) Uani 1 1 d . . .
H43A H 0.7421 0.5543 0.0447 0.084 Uiso 1 1 calc R . .
H43B H 0.7741 0.4771 0.0480 0.084 Uiso 1 1 calc R . .
H43C H 0.8142 0.5411 0.0333 0.084 Uiso 1 1 calc R . .
C44 C 0.8572(2) 0.6132(2) 0.12190(16) 0.0488(11) Uani 1 1 d . . .
H44A H 0.8143 0.6433 0.1126 0.073 Uiso 1 1 calc R . .
H44B H 0.8861 0.6263 0.1017 0.073 Uiso 1 1 calc R . .
H44C H 0.8869 0.6187 0.1584 0.073 Uiso 1 1 calc R . .
C45 C 0.93462(19) 0.46643(19) 0.10005(14) 0.0336(9) Uani 1 1 d . . .
H45 H 0.9166 0.4789 0.0648 0.040 Uiso 1 1 calc R . .
C46 C 0.9964(2) 0.42474(19) 0.11994(16) 0.0384(10) Uani 1 1 d . . .
H46 H 1.0198 0.4086 0.0982 0.046 Uiso 1 1 calc R . .
C47 C 1.02372(18) 0.40691(18) 0.17083(15) 0.0333(9) Uani 1 1 d . . .
H47 H 1.0664 0.3791 0.1839 0.040 Uiso 1 1 calc R . .
C48 C 0.99006(16) 0.42875(16) 0.20382(13) 0.0242(7) Uani 1 1 d . . .
C49 C 1.02152(16) 0.40950(16) 0.26016(13) 0.0263(8) Uani 1 1 d . . .
H49 H 0.9838 0.4205 0.2746 0.032 Uiso 1 1 calc R . .
C410 C 1.0383(2) 0.33142(19) 0.26824(17) 0.0452(11) Uani 1 1 d . . .
H41A H 1.0544 0.3204 0.3048 0.068 Uiso 1 1 calc R . .
H41B H 1.0769 0.3193 0.2559 0.068 Uiso 1 1 calc R . .
H41C H 0.9943 0.3046 0.2492 0.068 Uiso 1 1 calc R . .
C411 C 1.08924(18) 0.4533(2) 0.28964(15) 0.0383(9) Uani 1 1 d . . .
H41D H 1.1062 0.4422 0.3262 0.057 Uiso 1 1 calc R . .
H41E H 1.0769 0.5029 0.2845 0.057 Uiso 1 1 calc R . .
H41F H 1.1278 0.4427 0.2770 0.057 Uiso 1 1 calc R . .
C50 C 0.76039(15) 0.54840(14) 0.32912(11) 0.0138(6) Uani 1 1 d . . .
C51 C 0.70940(15) 0.60225(15) 0.31197(11) 0.0141(6) Uani 1 1 d . . .
C52 C 0.70611(15) 0.65445(15) 0.34521(11) 0.0165(6) Uani 1 1 d . . .
H52 H 0.6690 0.6888 0.3334 0.020 Uiso 1 1 calc R . .
C53 C 0.75623(16) 0.65731(15) 0.39566(11) 0.0178(6) Uani 1 1 d . . .
C54 C 0.80850(16) 0.60440(16) 0.41161(12) 0.0201(7) Uani 1 1 d . . .
H54 H 0.8437 0.6053 0.4457 0.024 Uiso 1 1 calc R . .
C55 C 0.81057(15) 0.55058(15) 0.37914(11) 0.0165(6) Uani 1 1 d . . .
H55 H 0.8465 0.5152 0.3913 0.020 Uiso 1 1 calc R . .
C56 C 0.74780(18) 0.71133(17) 0.43337(12) 0.0245(7) Uani 1 1 d . . .
C57 C 0.8157(2) 0.71430(19) 0.48289(13) 0.0409(10) Uani 1 1 d . . .
H57A H 0.8116 0.7535 0.5039 0.061 Uiso 1 1 calc R . .
H57B H 0.8590 0.7205 0.4745 0.061 Uiso 1 1 calc R . .
H57C H 0.8201 0.6707 0.5020 0.061 Uiso 1 1 calc R . .
C58 C 0.6845(2) 0.68357(19) 0.44765(15) 0.0403(10) Uani 1 1 d . . .
H58A H 0.6771 0.7149 0.4727 0.060 Uiso 1 1 calc R . .
H58B H 0.6965 0.6368 0.4624 0.060 Uiso 1 1 calc R . .
H58C H 0.6398 0.6815 0.4168 0.060 Uiso 1 1 calc R . .
C59 C 0.72456(16) 0.78492(16) 0.41004(12) 0.0222(7) Uani 1 1 d . . .
H59A H 0.6780 0.7786 0.3806 0.027 Uiso 1 1 calc R . .
H59B H 0.7131 0.8120 0.4359 0.027 Uiso 1 1 calc R . .
C510 C 0.77187(18) 0.83307(17) 0.39114(13) 0.0282(8) Uani 1 1 d . . .
C511 C 0.8420(2) 0.8572(2) 0.43435(16) 0.0485(11) Uani 1 1 d . . .
H51A H 0.8308 0.8722 0.4638 0.073 Uiso 1 1 calc R . .
H51B H 0.8632 0.8962 0.4223 0.073 Uiso 1 1 calc R . .
H51C H 0.8769 0.8186 0.4446 0.073 Uiso 1 1 calc R . .
C512 C 0.7250(2) 0.89807(19) 0.36957(17) 0.0517(11) Uani 1 1 d . . .
H51D H 0.7135 0.9207 0.3968 0.078 Uiso 1 1 calc R . .
H51E H 0.6797 0.8843 0.3417 0.078 Uiso 1 1 calc R . .
H51F H 0.7519 0.9307 0.3564 0.078 Uiso 1 1 calc R . .
C513 C 0.7920(2) 0.80067(19) 0.34853(15) 0.0407(10) Uani 1 1 d . . .
H51G H 0.7476 0.7871 0.3199 0.061 Uiso 1 1 calc R . .
H51H H 0.8225 0.7594 0.3618 0.061 Uiso 1 1 calc R . .
H51I H 0.8190 0.8348 0.3367 0.061 Uiso 1 1 calc R . .
C60 C 0.76475(15) 0.66274(14) 0.22462(11) 0.0135(6) Uani 1 1 d . . .
C61 C 0.69371(15) 0.66962(14) 0.22313(11) 0.0134(6) Uani 1 1 d . . .
C62 C 0.65489(15) 0.73166(14) 0.20654(10) 0.0134(6) Uani 1 1 d . . .
H62 H 0.6067 0.7350 0.2058 0.016 Uiso 1 1 calc R . .
C63 C 0.68497(15) 0.78896(14) 0.19096(11) 0.0146(6) Uani 1 1 d . . .
C64 C 0.75634(16) 0.78076(15) 0.19298(11) 0.0180(6) Uani 1 1 d . . .
H64 H 0.7787 0.8186 0.1827 0.022 Uiso 1 1 calc R . .
C65 C 0.79525(16) 0.71987(15) 0.20928(12) 0.0182(7) Uani 1 1 d . . .
H65 H 0.8435 0.7168 0.2101 0.022 Uiso 1 1 calc R . .
C66 C 0.64426(15) 0.85825(15) 0.17498(11) 0.0167(6) Uani 1 1 d . . .
C67 C 0.57137(16) 0.85822(16) 0.18270(12) 0.0211(7) Uani 1 1 d . . .
H67A H 0.5471 0.9032 0.1719 0.032 Uiso 1 1 calc R . .
H67B H 0.5805 0.8505 0.2190 0.032 Uiso 1 1 calc R . .
H67C H 0.5402 0.8209 0.1621 0.032 Uiso 1 1 calc R . .
C68 C 0.69161(16) 0.91569(16) 0.21062(12) 0.0228(7) Uani 1 1 d . . .
H68A H 0.6667 0.9607 0.2013 0.034 Uiso 1 1 calc R . .
H68B H 0.7387 0.9181 0.2068 0.034 Uiso 1 1 calc R . .
H68C H 0.6994 0.9046 0.2462 0.034 Uiso 1 1 calc R . .
C69 C 0.63395(17) 0.88095(16) 0.11950(12) 0.0218(7) Uani 1 1 d . . .
H69A H 0.6065 0.9254 0.1131 0.026 Uiso 1 1 calc R . .
H69B H 0.6831 0.8924 0.1204 0.026 Uiso 1 1 calc R . .
C610 C 0.59740(18) 0.83575(18) 0.07133(12) 0.0273(8) Uani 1 1 d . . .
C611 C 0.52288(19) 0.8064(2) 0.06631(14) 0.0454(11) Uani 1 1 d . . .
H61A H 0.4912 0.8447 0.0680 0.068 Uiso 1 1 calc R . .
H61B H 0.5293 0.7736 0.0943 0.068 Uiso 1 1 calc R . .
H61C H 0.5007 0.7823 0.0334 0.068 Uiso 1 1 calc R . .
C612 C 0.5865(2) 0.8839(2) 0.02543(14) 0.0522(12) Uani 1 1 d . . .
H61D H 0.6330 0.9055 0.0292 0.078 Uiso 1 1 calc R . .
H61E H 0.5512 0.9204 0.0241 0.078 Uiso 1 1 calc R . .
H61F H 0.5682 0.8567 -0.0063 0.078 Uiso 1 1 calc R . .
C613 C 0.64589(19) 0.77492(17) 0.06880(13) 0.0303(8) Uani 1 1 d . . .
H61G H 0.6936 0.7928 0.0717 0.045 Uiso 1 1 calc R . .
H61H H 0.6231 0.7505 0.0361 0.045 Uiso 1 1 calc R . .
H61I H 0.6520 0.7425 0.0970 0.045 Uiso 1 1 calc R . .
C70 C 0.73383(15) 0.41671(14) 0.16524(11) 0.0136(6) Uani 1 1 d . . .
C71 C 0.78526(14) 0.36311(15) 0.18194(11) 0.0142(6) Uani 1 1 d . . .
C72 C 0.78883(16) 0.31134(15) 0.14821(11) 0.0174(6) Uani 1 1 d . . .
H72 H 0.8262 0.2772 0.1598 0.021 Uiso 1 1 calc R . .
C73 C 0.73861(16) 0.30858(15) 0.09777(11) 0.0183(7) Uani 1 1 d . . .
C74 C 0.68605(16) 0.36113(16) 0.08275(12) 0.0197(7) Uani 1 1 d . . .
H74 H 0.6503 0.3602 0.0489 0.024 Uiso 1 1 calc R . .
C75 C 0.68376(16) 0.41483(16) 0.11523(11) 0.0189(7) Uani 1 1 d . . .
H75 H 0.6478 0.4502 0.1031 0.023 Uiso 1 1 calc R . .
C76 C 0.74681(19) 0.25437(17) 0.06045(12) 0.0277(8) Uani 1 1 d . . .
C77 C 0.6790(3) 0.2523(2) 0.01061(15) 0.0716(17) Uani 1 1 d . . .
H77A H 0.6832 0.2136 -0.0108 0.107 Uiso 1 1 calc R . .
H77B H 0.6750 0.2963 -0.0080 0.107 Uiso 1 1 calc R . .
H77C H 0.6355 0.2458 0.0187 0.107 Uiso 1 1 calc R . .
C78 C 0.8107(3) 0.2794(2) 0.04639(17) 0.0595(14) Uani 1 1 d . . .
H78A H 0.8178 0.2469 0.0219 0.089 Uiso 1 1 calc R . .
H78B H 0.8551 0.2815 0.0774 0.089 Uiso 1 1 calc R . .
H78C H 0.7998 0.3259 0.0309 0.089 Uiso 1 1 calc R . .
C79 C 0.76818(17) 0.18022(16) 0.08329(12) 0.0227(7) Uani 1 1 d . . .
H79A H 0.7770 0.1525 0.0566 0.027 Uiso 1 1 calc R . .
H79B H 0.8160 0.1852 0.1118 0.027 Uiso 1 1 calc R . .
C710 C 0.72154(19) 0.13351(19) 0.10390(14) 0.0338(9) Uani 1 1 d . . .
C711 C 0.6461(2) 0.1168(3) 0.06400(17) 0.0815(19) Uani 1 1 d . . .
H71A H 0.6230 0.0809 0.0775 0.122 Uiso 1 1 calc R . .
H71B H 0.6508 0.0998 0.0326 0.122 Uiso 1 1 calc R . .
H71C H 0.6161 0.1590 0.0563 0.122 Uiso 1 1 calc R . .
C712 C 0.7648(3) 0.0651(3) 0.12006(19) 0.0696(14) Uiso 1 1 d . . .
H71D H 0.7378 0.0325 0.1331 0.104 Uiso 1 1 calc R . .
H71E H 0.8124 0.0748 0.1470 0.104 Uiso 1 1 calc R . .
H71F H 0.7717 0.0444 0.0904 0.104 Uiso 1 1 calc R . .
C713 C 0.7120(2) 0.16369(19) 0.15111(13) 0.0362(9) Uani 1 1 d . . .
H71G H 0.6858 0.1302 0.1640 0.054 Uiso 1 1 calc R . .
H71H H 0.6842 0.2072 0.1419 0.054 Uiso 1 1 calc R . .
H71I H 0.7599 0.1730 0.1777 0.054 Uiso 1 1 calc R . .
C80 C 0.73125(15) 0.30102(14) 0.26957(11) 0.0145(6) Uani 1 1 d . . .
C81 C 0.80225(15) 0.29414(15) 0.27080(10) 0.0139(6) Uani 1 1 d . . .
C82 C 0.84135(15) 0.23253(15) 0.28811(10) 0.0145(6) Uani 1 1 d . . .
H82 H 0.8894 0.2291 0.2887 0.017 Uiso 1 1 calc R . .
C83 C 0.81173(15) 0.17584(15) 0.30461(11) 0.0158(6) Uani 1 1 d . . .
C84 C 0.74003(16) 0.18331(15) 0.30177(11) 0.0187(7) Uani 1 1 d . . .
H84A H 0.7175 0.1453 0.3117 0.022 Uiso 1 1 calc R . .
C85 C 0.70109(16) 0.24393(15) 0.28508(11) 0.0173(6) Uani 1 1 d . . .
H85 H 0.6528 0.2469 0.2841 0.021 Uiso 1 1 calc R . .
C86 C 0.85267(16) 0.10640(15) 0.32158(12) 0.0194(7) Uani 1 1 d . . .
C87 C 0.81203(18) 0.05189(16) 0.28052(13) 0.0285(8) Uani 1 1 d . . .
H87A H 0.7616 0.0479 0.2782 0.043 Uiso 1 1 calc R . .
H87B H 0.8363 0.0066 0.2900 0.043 Uiso 1 1 calc R . .
H87C H 0.8124 0.0665 0.2473 0.043 Uiso 1 1 calc R . .
C88 C 0.93044(18) 0.10980(18) 0.32349(15) 0.0365(9) Uani 1 1 d . . .
H88A H 0.9547 0.0651 0.3355 0.055 Uiso 1 1 calc R . .
H88B H 0.9570 0.1469 0.3470 0.055 Uiso 1 1 calc R . .
H88C H 0.9296 0.1196 0.2891 0.055 Uiso 1 1 calc R . .
C89 C 0.8486(2) 0.07756(17) 0.37195(12) 0.0299(8) Uani 1 1 d . A .
H89A H 0.7962 0.0723 0.3655 0.036 Uiso 1 1 calc R . .
H89B H 0.8691 0.0298 0.3762 0.036 Uiso 1 1 calc R . .
C810 C 0.8835(2) 0.1133(2) 0.42484(14) 0.0441(10) Uani 1 1 d D . .
C811 C 0.8637(2) 0.1872(2) 0.42554(17) 0.0522(11) Uiso 1 1 d . A .
H81A H 0.8106 0.1916 0.4129 0.078 Uiso 1 1 calc R . .
H81B H 0.8822 0.2141 0.4035 0.078 Uiso 1 1 calc R . .
H81C H 0.8852 0.2050 0.4607 0.078 Uiso 1 1 calc R . .
C812 C 0.9609(4) 0.0883(4) 0.4523(3) 0.0373(18) Uiso 0.50 1 d P A 1
H81D H 0.9776 0.1010 0.4886 0.056 Uiso 0.50 1 calc PR A 1
H81E H 0.9925 0.1102 0.4369 0.056 Uiso 0.50 1 calc PR A 1
H81F H 0.9627 0.0375 0.4491 0.056 Uiso 0.50 1 calc PR A 1
C814 C 0.8400(4) 0.0775(4) 0.4554(3) 0.0303(16) Uiso 0.50 1 d PD A 1
H81G H 0.8480 0.0270 0.4566 0.045 Uiso 0.50 1 calc PR A 1
H81H H 0.7879 0.0874 0.4381 0.045 Uiso 0.50 1 calc PR A 1
H81I H 0.8573 0.0960 0.4904 0.045 Uiso 0.50 1 calc PR A 1
C813 C 0.9652(4) 0.1352(8) 0.4378(6) 0.125(5) Uiso 0.50 1 d PD A 2
H81J H 0.9886 0.1453 0.4744 0.187 Uiso 0.50 1 calc PR A 2
H81K H 0.9666 0.1769 0.4181 0.187 Uiso 0.50 1 calc PR A 2
H81L H 0.9910 0.0971 0.4288 0.187 Uiso 0.50 1 calc PR A 2
C815 C 0.8848(7) 0.0712(6) 0.4706(3) 0.091(4) Uiso 0.50 1 d PD A 2
H81M H 0.9061 0.0993 0.5017 0.136 Uiso 0.50 1 calc PR A 2
H81N H 0.9141 0.0291 0.4736 0.136 Uiso 0.50 1 calc PR A 2
H81O H 0.8350 0.0580 0.4659 0.136 Uiso 0.50 1 calc PR A 2
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 Zr1 O2 98.95(8) . . ?
O1 Zr1 O8 107.00(8) . . ?
O2 Zr1 O8 102.06(8) . . ?
O1 Zr1 O7 92.22(8) . . ?
O2 Zr1 O7 161.83(8) . . ?
O8 Zr1 O7 88.16(8) . . ?
O1 Zr1 O5 157.13(8) . . ?
O2 Zr1 O5 91.42(8) . . ?
O8 Zr1 O5 90.49(8) . . ?
O7 Zr1 O5 73.32(7) . . ?
O1 Zr1 S1 92.43(6) . . ?
O2 Zr1 S1 75.70(6) . . ?
O8 Zr1 S1 160.51(6) . . ?
O7 Zr1 S1 89.62(5) . . ?
O5 Zr1 S1 70.35(5) . . ?
O1 Zr1 Zr2 127.03(6) . . ?
O2 Zr1 Zr2 127.35(6) . . ?
O8 Zr1 Zr2 88.82(6) . . ?
O7 Zr1 Zr2 36.81(5) . . ?
O5 Zr1 Zr2 36.51(5) . . ?
S1 Zr1 Zr2 77.956(17) . . ?
O3 Zr2 O4 98.69(8) . . ?
O3 Zr2 O6 107.28(8) . . ?
O4 Zr2 O6 102.28(8) . . ?
O3 Zr2 O5 89.82(8) . . ?
O4 Zr2 O5 163.22(8) . . ?
O6 Zr2 O5 88.79(7) . . ?
O3 Zr2 O7 155.39(8) . . ?
O4 Zr2 O7 93.62(8) . . ?
O6 Zr2 O7 90.63(8) . . ?
O5 Zr2 O7 73.46(7) . . ?
O3 Zr2 S2 92.27(6) . . ?
O4 Zr2 S2 74.47(6) . . ?
O6 Zr2 S2 160.45(6) . . ?
O5 Zr2 S2 90.86(5) . . ?
O7 Zr2 S2 70.58(5) . . ?
O3 Zr2 Zr1 124.25(6) . . ?
O4 Zr2 Zr1 129.50(6) . . ?
O6 Zr2 Zr1 89.99(6) . . ?
O5 Zr2 Zr1 36.69(5) . . ?
O7 Zr2 Zr1 36.77(5) . . ?
S2 Zr2 Zr1 78.251(17) . . ?
C51 S1 C61 99.89(13) . . ?
C51 S1 Zr1 91.95(9) . . ?
C61 S1 Zr1 128.80(10) . . ?
C71 S2 C81 100.49(13) . . ?
C71 S2 Zr2 91.74(9) . . ?
C81 S2 Zr2 128.27(10) . . ?
C10 O1 Zr1 169.49(19) . . ?
C20 O2 Zr1 169.69(18) . . ?
C30 O3 Zr2 173.8(2) . . ?
C40 O4 Zr2 169.67(19) . . ?
C50 O5 Zr2 115.92(16) . . ?
C50 O5 Zr1 120.89(16) . . ?
Zr2 O5 Zr1 106.80(8) . . ?
C60 O6 Zr2 164.88(18) . . ?
C70 O7 Zr1 115.57(16) . . ?
C70 O7 Zr2 121.19(16) . . ?
Zr1 O7 Zr2 106.42(8) . . ?
C80 O8 Zr1 166.78(18) . . ?
O1 C10 C18 118.4(3) . . ?
O1 C10 C11 118.6(3) . . ?
C18 C10 C11 123.0(3) . . ?
C15 C11 C10 116.9(3) . . ?
C15 C11 C12 122.2(3) . . ?
C10 C11 C12 120.9(3) . . ?
C11 C12 C14 113.5(3) . . ?
C11 C12 C13 111.5(3) . . ?
C14 C12 C13 110.2(3) . . ?
C11 C12 H12 107.1 . . ?
C14 C12 H12 107.1 . . ?
C13 C12 H12 107.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C15 H15 119.6 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C10 117.3(3) . . ?
C17 C18 C19 122.7(3) . . ?
C10 C18 C19 119.9(3) . . ?
C18 C19 C111 110.1(3) . . ?
C18 C19 C110 113.7(3) . . ?
C111 C19 C110 110.8(3) . . ?
C18 C19 H19 107.3 . . ?
C111 C19 H19 107.3 . . ?
C110 C19 H19 107.3 . . ?
C19 C110 H11A 109.5 . . ?
C19 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C19 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C19 C111 H11D 109.5 . . ?
C19 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C19 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
O2 C20 C21 118.7(3) . . ?
O2 C20 C28 119.2(3) . . ?
C21 C20 C28 122.1(3) . . ?
C25 C21 C20 118.0(3) . . ?
C25 C21 C22 122.4(3) . . ?
C20 C21 C22 119.5(3) . . ?
C21 C22 C23 113.7(3) . . ?
C21 C22 C24 110.0(3) . . ?
C23 C22 C24 110.3(3) . . ?
C21 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C21 C25 H25 119.5 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C20 117.6(3) . . ?
C27 C28 C29 121.4(3) . . ?
C20 C28 C29 121.0(3) . . ?
C28 C29 C210 111.5(2) . . ?
C28 C29 C211 111.8(3) . . ?
C210 C29 C211 110.8(3) . . ?
C28 C29 H29 107.5 . . ?
C210 C29 H29 107.5 . . ?
C211 C29 H29 107.5 . . ?
C29 C210 H21A 109.5 . . ?
C29 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C29 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C29 C211 H21D 109.5 . . ?
C29 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C29 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
O3 C30 C38 117.9(3) . . ?
O3 C30 C31 119.7(3) . . ?
C38 C30 C31 122.4(3) . . ?
C35 C31 C30 117.7(3) . . ?
C35 C31 C32 121.5(3) . . ?
C30 C31 C32 120.7(3) . . ?
C31 C32 C33 110.6(3) . . ?
C31 C32 C34 113.5(3) . . ?
C33 C32 C34 110.4(3) . . ?
C31 C32 H32 107.3 . . ?
C33 C32 H32 107.3 . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 121.1(4) . . ?
C31 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C30 C38 C37 117.5(3) . . ?
C30 C38 C39 120.0(3) . . ?
C37 C38 C39 122.5(3) . . ?
C38 C39 C311 113.7(3) . . ?
C38 C39 C310 110.7(3) . . ?
C311 C39 C310 110.8(3) . . ?
C38 C39 H39 107.1 . . ?
C311 C39 H39 107.1 . . ?
C310 C39 H39 107.1 . . ?
C39 C310 H31A 109.5 . . ?
C39 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C39 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C39 C311 H31D 109.5 . . ?
C39 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
C39 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
O4 C40 C41 118.2(3) . . ?
O4 C40 C48 119.5(3) . . ?
C41 C40 C48 122.3(3) . . ?
C45 C41 C40 117.6(3) . . ?
C45 C41 C42 122.3(3) . . ?
C40 C41 C42 120.1(3) . . ?
C41 C42 C44 109.9(3) . . ?
C41 C42 C43 113.5(3) . . ?
C44 C42 C43 111.4(3) . . ?
C41 C42 H42 107.2 . . ?
C44 C42 H42 107.2 . . ?
C43 C42 H42 107.2 . . ?
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 . . ?
C41 C45 C46 121.0(3) . . ?
C41 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 121.5(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C40 117.3(3) . . ?
C47 C48 C49 120.8(3) . . ?
C40 C48 C49 121.8(3) . . ?
C48 C49 C410 112.0(3) . . ?
C48 C49 C411 111.3(3) . . ?
C410 C49 C411 111.0(3) . . ?
C48 C49 H49 107.4 . . ?
C410 C49 H49 107.4 . . ?
C411 C49 H49 107.4 . . ?
C49 C410 H41A 109.5 . . ?
C49 C410 H41B 109.5 . . ?
H41A C410 H41B 109.5 . . ?
C49 C410 H41C 109.5 . . ?
H41A C410 H41C 109.5 . . ?
H41B C410 H41C 109.5 . . ?
C49 C411 H41D 109.5 . . ?
C49 C411 H41E 109.5 . . ?
H41D C411 H41E 109.5 . . ?
C49 C411 H41F 109.5 . . ?
H41D C411 H41F 109.5 . . ?
H41E C411 H41F 109.5 . . ?
O5 C50 C55 121.8(2) . . ?
O5 C50 C51 119.7(2) . . ?
C55 C50 C51 118.5(3) . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 S1 120.6(2) . . ?
C50 C51 S1 118.6(2) . . ?
C51 C52 C53 121.3(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C54 117.1(3) . . ?
C52 C53 C56 120.6(3) . . ?
C54 C53 C56 121.8(3) . . ?
C55 C54 C53 122.0(3) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C50 C55 C54 120.2(3) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C53 111.5(3) . . ?
C57 C56 C58 107.2(3) . . ?
C53 C56 C58 104.9(3) . . ?
C57 C56 C59 111.8(3) . . ?
C53 C56 C59 114.4(3) . . ?
C58 C56 C59 106.4(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C510 C59 C56 124.5(3) . . ?
C510 C59 H59A 106.2 . . ?
C56 C59 H59A 106.2 . . ?
C510 C59 H59B 106.2 . . ?
C56 C59 H59B 106.2 . . ?
H59A C59 H59B 106.4 . . ?
C513 C510 C511 108.5(3) . . ?
C513 C510 C512 108.5(3) . . ?
C511 C510 C512 107.5(3) . . ?
C513 C510 C59 113.5(3) . . ?
C511 C510 C59 113.1(3) . . ?
C512 C510 C59 105.4(3) . . ?
C510 C511 H51A 109.5 . . ?
C510 C511 H51B 109.5 . . ?
H51A C511 H51B 109.5 . . ?
C510 C511 H51C 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C510 C512 H51D 109.5 . . ?
C510 C512 H51E 109.5 . . ?
H51D C512 H51E 109.5 . . ?
C510 C512 H51F 109.5 . . ?
H51D C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
C510 C513 H51G 109.5 . . ?
C510 C513 H51H 109.5 . . ?
H51G C513 H51H 109.5 . . ?
C510 C513 H51I 109.5 . . ?
H51G C513 H51I 109.5 . . ?
H51H C513 H51I 109.5 . . ?
O6 C60 C65 119.8(2) . . ?
O6 C60 C61 122.5(2) . . ?
C65 C60 C61 117.7(3) . . ?
C62 C61 C60 120.7(3) . . ?
C62 C61 S1 116.3(2) . . ?
C60 C61 S1 122.8(2) . . ?
C63 C62 C61 121.9(3) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C62 C63 C64 116.2(3) . . ?
C62 C63 C66 122.3(3) . . ?
C64 C63 C66 121.4(3) . . ?
C65 C64 C63 122.5(3) . . ?
C65 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C64 C65 C60 120.9(3) . . ?
C64 C65 H65 119.5 . . ?
C60 C65 H65 119.5 . . ?
C63 C66 C67 112.1(2) . . ?
C63 C66 C68 107.7(2) . . ?
C67 C66 C68 106.3(2) . . ?
C63 C66 C69 113.1(2) . . ?
C67 C66 C69 111.5(2) . . ?
C68 C66 C69 105.7(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C610 C69 C66 124.5(3) . . ?
C610 C69 H69A 106.2 . . ?
C66 C69 H69A 106.2 . . ?
C610 C69 H69B 106.2 . . ?
C66 C69 H69B 106.2 . . ?
H69A C69 H69B 106.4 . . ?
C613 C610 C611 108.4(3) . . ?
C613 C610 C612 108.1(3) . . ?
C611 C610 C612 108.5(3) . . ?
C613 C610 C69 112.0(3) . . ?
C611 C610 C69 113.8(3) . . ?
C612 C610 C69 105.8(3) . . ?
C610 C611 H61A 109.5 . . ?
C610 C611 H61B 109.5 . . ?
H61A C611 H61B 109.5 . . ?
C610 C611 H61C 109.5 . . ?
H61A C611 H61C 109.5 . . ?
H61B C611 H61C 109.5 . . ?
C610 C612 H61D 109.5 . . ?
C610 C612 H61E 109.5 . . ?
H61D C612 H61E 109.5 . . ?
C610 C612 H61F 109.5 . . ?
H61D C612 H61F 109.5 . . ?
H61E C612 H61F 109.5 . . ?
C610 C613 H61G 109.5 . . ?
C610 C613 H61H 109.5 . . ?
H61G C613 H61H 109.5 . . ?
C610 C613 H61I 109.5 . . ?
H61G C613 H61I 109.5 . . ?
H61H C613 H61I 109.5 . . ?
O7 C70 C75 122.2(2) . . ?
O7 C70 C71 119.4(2) . . ?
C75 C70 C71 118.4(3) . . ?
C72 C71 C70 120.8(3) . . ?
C72 C71 S2 120.0(2) . . ?
C70 C71 S2 119.2(2) . . ?
C71 C72 C73 121.4(3) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C72 C73 C74 116.5(3) . . ?
C72 C73 C76 120.4(3) . . ?
C74 C73 C76 122.9(3) . . ?
C75 C74 C73 122.8(3) . . ?
C75 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C70 C75 C74 120.0(3) . . ?
C70 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C73 C76 C77 111.3(3) . . ?
C73 C76 C78 106.0(3) . . ?
C77 C76 C78 107.1(3) . . ?
C73 C76 C79 114.9(3) . . ?
C77 C76 C79 111.3(3) . . ?
C78 C76 C79 105.7(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C710 C79 C76 125.2(3) . . ?
C710 C79 H79A 106.0 . . ?
C76 C79 H79A 106.0 . . ?
C710 C79 H79B 106.0 . . ?
C76 C79 H79B 106.0 . . ?
H79A C79 H79B 106.3 . . ?
C713 C710 C711 108.2(3) . . ?
C713 C710 C712 107.7(3) . . ?
C711 C710 C712 108.7(4) . . ?
C713 C710 C79 113.3(3) . . ?
C711 C710 C79 113.7(3) . . ?
C712 C710 C79 105.0(3) . . ?
C710 C711 H71A 109.5 . . ?
C710 C711 H71B 109.5 . . ?
H71A C711 H71B 109.5 . . ?
C710 C711 H71C 109.5 . . ?
H71A C711 H71C 109.5 . . ?
H71B C711 H71C 109.5 . . ?
C710 C712 H71D 109.5 . . ?
C710 C712 H71E 109.5 . . ?
H71D C712 H71E 109.5 . . ?
C710 C712 H71F 109.5 . . ?
H71D C712 H71F 109.5 . . ?
H71E C712 H71F 109.5 . . ?
C710 C713 H71G 109.5 . . ?
C710 C713 H71H 109.5 . . ?
H71G C713 H71H 109.5 . . ?
C710 C713 H71I 109.5 . . ?
H71G C713 H71I 109.5 . . ?
H71H C713 H71I 109.5 . . ?
O8 C80 C85 120.5(3) . . ?
O8 C80 C81 121.9(3) . . ?
C85 C80 C81 117.6(3) . . ?
C82 C81 C80 120.6(3) . . ?
C82 C81 S2 116.9(2) . . ?
C80 C81 S2 122.5(2) . . ?
C83 C82 C81 121.9(3) . . ?
C83 C82 H82 119.1 . . ?
C81 C82 H82 119.1 . . ?
C82 C83 C84 116.5(3) . . ?
C82 C83 C86 122.6(3) . . ?
C84 C83 C86 120.8(3) . . ?
C85 C84 C83 122.2(3) . . ?
C85 C84 H84A 118.9 . . ?
C83 C84 H84A 118.9 . . ?
C84 C85 C80 121.2(3) . . ?
C84 C85 H85 119.4 . . ?
C80 C85 H85 119.4 . . ?
C88 C86 C83 112.5(2) . . ?
C88 C86 C87 106.9(3) . . ?
C83 C86 C87 106.8(2) . . ?
C88 C86 C89 112.5(3) . . ?
C83 C86 C89 112.9(2) . . ?
C87 C86 C89 104.6(3) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C810 C89 C86 124.3(3) . . ?
C810 C89 H89A 106.2 . . ?
C86 C89 H89A 106.2 . . ?
C810 C89 H89B 106.2 . . ?
C86 C89 H89B 106.2 . . ?
H89A C89 H89B 106.4 . . ?
C811 C810 C812 121.5(5) . . ?
C811 C810 C815 114.9(6) . . ?
C812 C810 C815 73.0(6) . . ?
C811 C810 C89 114.5(3) . . ?
C812 C810 C89 110.5(4) . . ?
C815 C810 C89 116.2(6) . . ?
C811 C810 C813 89.8(6) . . ?
C812 C810 C813 37.9(6) . . ?
C815 C810 C813 105.1(8) . . ?
C89 C810 C813 112.8(6) . . ?
C811 C810 C814 102.0(4) . . ?
C812 C810 C814 103.8(5) . . ?
C815 C810 C814 31.2(5) . . ?
C89 C810 C814 101.2(4) . . ?
C813 C810 C814 135.3(7) . . ?
C810 C811 H81A 109.5 . . ?
C810 C811 H81B 109.5 . . ?
H81A C811 H81B 109.5 . . ?
C810 C811 H81C 109.5 . . ?
H81A C811 H81C 109.5 . . ?
H81B C811 H81C 109.5 . . ?
C810 C812 H81D 109.5 . . ?
C810 C812 H81E 109.5 . . ?
C810 C812 H81F 109.5 . . ?
C810 C814 H81G 109.5 . . ?
C810 C814 H81H 109.5 . . ?
C810 C814 H81I 109.5 . . ?
C810 C813 H81J 109.5 . . ?
C810 C813 H81K 109.5 . . ?
H81J C813 H81K 109.5 . . ?
C810 C813 H81L 109.5 . . ?
H81J C813 H81L 109.5 . . ?
H81K C813 H81L 109.5 . . ?
C810 C815 H81M 109.5 . . ?
C810 C815 H81N 109.5 . . ?
H81M C815 H81N 109.5 . . ?
C810 C815 H81O 109.5 . . ?
H81M C815 H81O 109.5 . . ?
H81N C815 H81O 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
Zr1 O1 1.948(2) . ?
Zr1 O2 1.950(2) . ?
Zr1 O8 1.955(2) . ?
Zr1 O7 2.2069(19) . ?
Zr1 O5 2.2069(19) . ?
Zr1 S1 2.8482(10) . ?
Zr1 Zr2 3.5363(9) . ?
Zr2 O3 1.942(2) . ?
Zr2 O4 1.947(2) . ?
Zr2 O6 1.9616(19) . ?
Zr2 O5 2.1979(19) . ?
Zr2 O7 2.2087(19) . ?
Zr2 S2 2.8489(10) . ?
S1 C51 1.780(3) . ?
S1 C61 1.787(3) . ?
S2 C71 1.778(3) . ?
S2 C81 1.784(3) . ?
O1 C10 1.374(3) . ?
O2 C20 1.366(3) . ?
O3 C30 1.367(3) . ?
O4 C40 1.366(3) . ?
O5 C50 1.382(3) . ?
O6 C60 1.350(3) . ?
O7 C70 1.382(3) . ?
O8 C80 1.353(3) . ?
C10 C18 1.400(4) . ?
C10 C11 1.403(4) . ?
C11 C15 1.402(4) . ?
C11 C12 1.513(5) . ?
C12 C14 1.532(5) . ?
C12 C13 1.532(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.512(5) . ?
C19 C111 1.527(5) . ?
C19 C110 1.532(5) . ?
C19 H19 1.0000 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C20 C21 1.404(4) . ?
C20 C28 1.405(4) . ?
C21 C25 1.391(4) . ?
C21 C22 1.520(4) . ?
C22 C23 1.527(4) . ?
C22 C24 1.536(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.524(4) . ?
C29 C210 1.528(4) . ?
C29 C211 1.528(4) . ?
C29 H29 1.0000 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C30 C38 1.401(4) . ?
C30 C31 1.402(4) . ?
C31 C35 1.383(5) . ?
C31 C32 1.522(5) . ?
C32 C33 1.524(5) . ?
C32 C34 1.526(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.517(5) . ?
C39 C311 1.533(5) . ?
C39 C310 1.540(6) . ?
C39 H39 1.0000 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C40 C41 1.407(4) . ?
C40 C48 1.407(4) . ?
C41 C45 1.391(4) . ?
C41 C42 1.513(5) . ?
C42 C44 1.518(5) . ?
C42 C43 1.534(5) . ?
C42 H42 1.0000 . ?
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 C46 1.392(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.372(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.517(5) . ?
C49 C410 1.533(4) . ?
C49 C411 1.536(4) . ?
C49 H49 1.0000 . ?
C410 H41A 0.9800 . ?
C410 H41B 0.9800 . ?
C410 H41C 0.9800 . ?
C411 H41D 0.9800 . ?
C411 H41E 0.9800 . ?
C411 H41F 0.9800 . ?
C50 C55 1.386(4) . ?
C50 C51 1.398(4) . ?
C51 C52 1.390(4) . ?
C52 C53 1.396(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.398(4) . ?
C53 C56 1.538(4) . ?
C54 C55 1.391(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.532(5) . ?
C56 C58 1.551(5) . ?
C56 C59 1.552(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C510 1.547(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C510 C513 1.533(5) . ?
C510 C511 1.535(5) . ?
C510 C512 1.537(5) . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
C512 H51D 0.9800 . ?
C512 H51E 0.9800 . ?
C512 H51F 0.9800 . ?
C513 H51G 0.9800 . ?
C513 H51H 0.9800 . ?
C513 H51I 0.9800 . ?
C60 C65 1.397(4) . ?
C60 C61 1.400(4) . ?
C61 C62 1.399(4) . ?
C62 C63 1.398(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.404(4) . ?
C63 C66 1.532(4) . ?
C64 C65 1.380(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.541(4) . ?
C66 C68 1.547(4) . ?
C66 C69 1.561(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C610 1.542(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C610 C613 1.531(4) . ?
C610 C611 1.537(5) . ?
C610 C612 1.538(5) . ?
C611 H61A 0.9800 . ?
C611 H61B 0.9800 . ?
C611 H61C 0.9800 . ?
C612 H61D 0.9800 . ?
C612 H61E 0.9800 . ?
C612 H61F 0.9800 . ?
C613 H61G 0.9800 . ?
C613 H61H 0.9800 . ?
C613 H61I 0.9800 . ?
C70 C75 1.385(4) . ?
C70 C71 1.399(4) . ?
C71 C72 1.395(4) . ?
C72 C73 1.396(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.396(4) . ?
C73 C76 1.531(4) . ?
C74 C75 1.390(4) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.536(5) . ?
C76 C78 1.540(5) . ?
C76 C79 1.553(4) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C710 1.550(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C710 C713 1.527(5) . ?
C710 C711 1.529(5) . ?
C710 C712 1.540(6) . ?
C711 H71A 0.9800 . ?
C711 H71B 0.9800 . ?
C711 H71C 0.9800 . ?
C712 H71D 0.9800 . ?
C712 H71E 0.9800 . ?
C712 H71F 0.9800 . ?
C713 H71G 0.9800 . ?
C713 H71H 0.9800 . ?
C713 H71I 0.9800 . ?
C80 C85 1.395(4) . ?
C80 C81 1.401(4) . ?
C81 C82 1.397(4) . ?
C82 C83 1.397(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.401(4) . ?
C83 C86 1.539(4) . ?
C84 C85 1.377(4) . ?
C84 H84A 0.9500 . ?
C85 H85 0.9500 . ?
C86 C88 1.524(4) . ?
C86 C87 1.543(4) . ?
C86 C89 1.554(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C810 1.547(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C810 C811 1.472(5) . ?
C810 C812 1.513(8) . ?
C810 C815 1.513(5) . ?
C810 C813 1.577(5) . ?
C810 C814 1.587(4) . ?
C811 H81A 0.9800 . ?
C811 H81B 0.9800 . ?
C811 H81C 0.9800 . ?
C812 H81D 0.9800 . ?
C812 H81E 0.9800 . ?
C812 H81F 0.9800 . ?
C814 H81G 0.9800 . ?
C814 H81H 0.9800 . ?
C814 H81I 0.9800 . ?
C813 H81J 0.9800 . ?
C813 H81K 0.9800 . ?
C813 H81L 0.9800 . ?
C815 H81M 0.9800 . ?
C815 H81N 0.9800 . ?
C815 H81O 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 Zr1 Zr2 O3 -179.90(10) . . . . ?
O2 Zr1 Zr2 O3 34.94(10) . . . . ?
O8 Zr1 Zr2 O3 -69.37(9) . . . . ?
O7 Zr1 Zr2 O3 -157.88(11) . . . . ?
O5 Zr1 Zr2 O3 23.06(11) . . . . ?
S1 Zr1 Zr2 O3 96.23(7) . . . . ?
O1 Zr1 Zr2 O4 -36.95(10) . . . . ?
O2 Zr1 Zr2 O4 177.90(11) . . . . ?
O8 Zr1 Zr2 O4 73.58(9) . . . . ?
O7 Zr1 Zr2 O4 -14.92(11) . . . . ?
O5 Zr1 Zr2 O4 166.01(11) . . . . ?
S1 Zr1 Zr2 O4 -120.82(8) . . . . ?
O1 Zr1 Zr2 O6 69.04(9) . . . . ?
O2 Zr1 Zr2 O6 -76.11(9) . . . . ?
O8 Zr1 Zr2 O6 179.58(8) . . . . ?
O7 Zr1 Zr2 O6 91.07(10) . . . . ?
O5 Zr1 Zr2 O6 -87.99(10) . . . . ?
S1 Zr1 Zr2 O6 -14.83(6) . . . . ?
O1 Zr1 Zr2 O5 157.04(11) . . . . ?
O2 Zr1 Zr2 O5 11.88(11) . . . . ?
O8 Zr1 Zr2 O5 -92.43(10) . . . . ?
O7 Zr1 Zr2 O5 179.06(12) . . . . ?
S1 Zr1 Zr2 O5 73.16(8) . . . . ?
O1 Zr1 Zr2 O7 -22.03(11) . . . . ?
O2 Zr1 Zr2 O7 -167.18(11) . . . . ?
O8 Zr1 Zr2 O7 88.51(10) . . . . ?
O5 Zr1 Zr2 O7 -179.06(12) . . . . ?
S1 Zr1 Zr2 O7 -105.90(8) . . . . ?
O1 Zr1 Zr2 S2 -95.22(7) . . . . ?
O2 Zr1 Zr2 S2 119.62(7) . . . . ?
O8 Zr1 Zr2 S2 15.31(6) . . . . ?
O7 Zr1 Zr2 S2 -73.20(8) . . . . ?
O5 Zr1 Zr2 S2 107.74(8) . . . . ?
S1 Zr1 Zr2 S2 -179.10(2) . . . . ?
O1 Zr1 S1 C51 165.32(11) . . . . ?
O2 Zr1 S1 C51 66.71(11) . . . . ?
O8 Zr1 S1 C51 -19.1(2) . . . . ?
O7 Zr1 S1 C51 -102.47(10) . . . . ?
O5 Zr1 S1 C51 -30.08(10) . . . . ?
Zr2 Zr1 S1 C51 -67.29(9) . . . . ?
O1 Zr1 S1 C61 -90.33(13) . . . . ?
O2 Zr1 S1 C61 171.05(13) . . . . ?
O8 Zr1 S1 C61 85.3(2) . . . . ?
O7 Zr1 S1 C61 1.88(13) . . . . ?
O5 Zr1 S1 C61 74.27(13) . . . . ?
Zr2 Zr1 S1 C61 37.06(12) . . . . ?
O3 Zr2 S2 C71 -168.38(11) . . . . ?
O4 Zr2 S2 C71 -69.99(11) . . . . ?
O6 Zr2 S2 C71 13.0(2) . . . . ?
O5 Zr2 S2 C71 101.76(10) . . . . ?
O7 Zr2 S2 C71 29.66(10) . . . . ?
Zr1 Zr2 S2 C71 67.07(9) . . . . ?
O3 Zr2 S2 C81 86.79(13) . . . . ?
O4 Zr2 S2 C81 -174.81(13) . . . . ?
O6 Zr2 S2 C81 -91.9(2) . . . . ?
O5 Zr2 S2 C81 -3.06(13) . . . . ?
O7 Zr2 S2 C81 -75.17(13) . . . . ?
Zr1 Zr2 S2 C81 -37.75(12) . . . . ?
O2 Zr1 O1 C10 -115.0(10) . . . . ?
O8 Zr1 O1 C10 -9.4(10) . . . . ?
O7 Zr1 O1 C10 79.4(10) . . . . ?
O5 Zr1 O1 C10 129.1(10) . . . . ?
S1 Zr1 O1 C10 169.1(10) . . . . ?
Zr2 Zr1 O1 C10 92.4(10) . . . . ?
O1 Zr1 O2 C20 -110.8(10) . . . . ?
O8 Zr1 O2 C20 139.5(10) . . . . ?
O7 Zr1 O2 C20 16.4(12) . . . . ?
O5 Zr1 O2 C20 48.7(10) . . . . ?
S1 Zr1 O2 C20 -20.6(10) . . . . ?
Zr2 Zr1 O2 C20 41.7(10) . . . . ?
O4 Zr2 O3 C30 137.3(19) . . . . ?
O6 Zr2 O3 C30 31.5(19) . . . . ?
O5 Zr2 O3 C30 -57.2(19) . . . . ?
O7 Zr2 O3 C30 -103.5(19) . . . . ?
S2 Zr2 O3 C30 -148.1(19) . . . . ?
Zr1 Zr2 O3 C30 -70.8(19) . . . . ?
O3 Zr2 O4 C40 99.6(11) . . . . ?
O6 Zr2 O4 C40 -150.5(10) . . . . ?
O5 Zr2 O4 C40 -20.1(12) . . . . ?
O7 Zr2 O4 C40 -59.0(11) . . . . ?
S2 Zr2 O4 C40 9.7(10) . . . . ?
Zr1 Zr2 O4 C40 -50.1(11) . . . . ?
O3 Zr2 O5 C50 60.91(18) . . . . ?
O4 Zr2 O5 C50 -178.2(2) . . . . ?
O6 Zr2 O5 C50 -46.38(18) . . . . ?
O7 Zr2 O5 C50 -137.40(18) . . . . ?
S2 Zr2 O5 C50 153.17(17) . . . . ?
Zr1 Zr2 O5 C50 -138.0(2) . . . . ?
O3 Zr2 O5 Zr1 -161.11(9) . . . . ?
O4 Zr2 O5 Zr1 -40.2(3) . . . . ?
O6 Zr2 O5 Zr1 91.60(9) . . . . ?
O7 Zr2 O5 Zr1 0.59(8) . . . . ?
S2 Zr2 O5 Zr1 -68.84(7) . . . . ?
O1 Zr1 O5 C50 82.2(3) . . . . ?
O2 Zr1 O5 C50 -35.13(19) . . . . ?
O8 Zr1 O5 C50 -137.21(19) . . . . ?
O7 Zr1 O5 C50 134.86(19) . . . . ?
S1 Zr1 O5 C50 39.14(17) . . . . ?
Zr2 Zr1 O5 C50 135.4(2) . . . . ?
O1 Zr1 O5 Zr2 -53.3(2) . . . . ?
O2 Zr1 O5 Zr2 -170.58(8) . . . . ?
O8 Zr1 O5 Zr2 87.34(9) . . . . ?
O7 Zr1 O5 Zr2 -0.59(8) . . . . ?
S1 Zr1 O5 Zr2 -96.31(7) . . . . ?
O3 Zr2 O6 C60 -147.2(7) . . . . ?
O4 Zr2 O6 C60 109.5(7) . . . . ?
O5 Zr2 O6 C60 -57.8(7) . . . . ?
O7 Zr2 O6 C60 15.6(7) . . . . ?
S2 Zr2 O6 C60 31.4(8) . . . . ?
Zr1 Zr2 O6 C60 -21.1(7) . . . . ?
O1 Zr1 O7 C70 -59.74(18) . . . . ?
O2 Zr1 O7 C70 172.1(2) . . . . ?
O8 Zr1 O7 C70 47.21(18) . . . . ?
O5 Zr1 O7 C70 138.28(18) . . . . ?
S1 Zr1 O7 C70 -152.15(17) . . . . ?
Zr2 Zr1 O7 C70 137.7(2) . . . . ?
O1 Zr1 O7 Zr2 162.56(8) . . . . ?
O2 Zr1 O7 Zr2 34.5(3) . . . . ?
O8 Zr1 O7 Zr2 -90.49(9) . . . . ?
O5 Zr1 O7 Zr2 0.58(8) . . . . ?
S1 Zr1 O7 Zr2 70.15(7) . . . . ?
O3 Zr2 O7 C70 -86.4(3) . . . . ?
O4 Zr2 O7 C70 33.73(19) . . . . ?
O6 Zr2 O7 C70 136.08(19) . . . . ?
O5 Zr2 O7 C70 -135.37(19) . . . . ?
S2 Zr2 O7 C70 -38.41(18) . . . . ?
Zr1 Zr2 O7 C70 -134.8(2) . . . . ?
O3 Zr2 O7 Zr1 48.4(2) . . . . ?
O4 Zr2 O7 Zr1 168.51(8) . . . . ?
O6 Zr2 O7 Zr1 -89.14(9) . . . . ?
O5 Zr2 O7 Zr1 -0.58(8) . . . . ?
S2 Zr2 O7 Zr1 96.38(7) . . . . ?
O1 Zr1 O8 C80 150.9(8) . . . . ?
O2 Zr1 O8 C80 -105.7(8) . . . . ?
O7 Zr1 O8 C80 59.1(8) . . . . ?
O5 Zr1 O8 C80 -14.2(8) . . . . ?
S1 Zr1 O8 C80 -24.6(9) . . . . ?
Zr2 Zr1 O8 C80 22.3(8) . . . . ?
Zr1 O1 C10 C18 19.1(12) . . . . ?
Zr1 O1 C10 C11 -160.4(9) . . . . ?
O1 C10 C11 C15 177.5(3) . . . . ?
C18 C10 C11 C15 -1.9(5) . . . . ?
O1 C10 C11 C12 -1.4(4) . . . . ?
C18 C10 C11 C12 179.2(3) . . . . ?
C15 C11 C12 C14 29.4(5) . . . . ?
C10 C11 C12 C14 -151.7(3) . . . . ?
C15 C11 C12 C13 -95.8(4) . . . . ?
C10 C11 C12 C13 83.1(4) . . . . ?
C10 C11 C15 C16 0.1(5) . . . . ?
C12 C11 C15 C16 179.1(3) . . . . ?
C11 C15 C16 C17 1.6(6) . . . . ?
C15 C16 C17 C18 -1.6(6) . . . . ?
C16 C17 C18 C10 -0.1(5) . . . . ?
C16 C17 C18 C19 176.0(3) . . . . ?
O1 C10 C18 C17 -177.6(3) . . . . ?
C11 C10 C18 C17 1.9(5) . . . . ?
O1 C10 C18 C19 6.2(4) . . . . ?
C11 C10 C18 C19 -174.4(3) . . . . ?
C17 C18 C19 C111 -103.4(4) . . . . ?
C10 C18 C19 C111 72.6(4) . . . . ?
C17 C18 C19 C110 21.6(5) . . . . ?
C10 C18 C19 C110 -162.4(3) . . . . ?
Zr1 O2 C20 C21 -99.3(10) . . . . ?
Zr1 O2 C20 C28 81.3(11) . . . . ?
O2 C20 C21 C25 179.6(3) . . . . ?
C28 C20 C21 C25 -1.0(4) . . . . ?
O2 C20 C21 C22 -3.9(4) . . . . ?
C28 C20 C21 C22 175.5(3) . . . . ?
C25 C21 C22 C23 -29.9(4) . . . . ?
C20 C21 C22 C23 153.8(3) . . . . ?
C25 C21 C22 C24 94.4(4) . . . . ?
C20 C21 C22 C24 -81.9(3) . . . . ?
C20 C21 C25 C26 0.9(5) . . . . ?
C22 C21 C25 C26 -175.6(3) . . . . ?
C21 C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C26 C27 C28 C20 0.5(4) . . . . ?
C26 C27 C28 C29 179.0(3) . . . . ?
O2 C20 C28 C27 179.7(3) . . . . ?
C21 C20 C28 C27 0.4(4) . . . . ?
O2 C20 C28 C29 1.2(4) . . . . ?
C21 C20 C28 C29 -178.1(3) . . . . ?
C27 C28 C29 C210 -75.1(4) . . . . ?
C20 C28 C29 C210 103.4(3) . . . . ?
C27 C28 C29 C211 49.6(4) . . . . ?
C20 C28 C29 C211 -132.0(3) . . . . ?
Zr2 O3 C30 C38 -45(2) . . . . ?
Zr2 O3 C30 C31 134.1(18) . . . . ?
O3 C30 C31 C35 -178.6(3) . . . . ?
C38 C30 C31 C35 0.0(5) . . . . ?
O3 C30 C31 C32 -0.8(5) . . . . ?
C38 C30 C31 C32 177.9(3) . . . . ?
C35 C31 C32 C33 93.4(4) . . . . ?
C30 C31 C32 C33 -84.3(4) . . . . ?
C35 C31 C32 C34 -31.3(5) . . . . ?
C30 C31 C32 C34 151.0(4) . . . . ?
C30 C31 C35 C36 -0.1(6) . . . . ?
C32 C31 C35 C36 -177.9(4) . . . . ?
C31 C35 C36 C37 0.1(7) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
O3 C30 C38 C37 178.8(3) . . . . ?
C31 C30 C38 C37 0.1(5) . . . . ?
O3 C30 C38 C39 -1.3(5) . . . . ?
C31 C30 C38 C39 -180.0(3) . . . . ?
C36 C37 C38 C30 -0.1(6) . . . . ?
C36 C37 C38 C39 179.9(4) . . . . ?
C30 C38 C39 C311 159.1(3) . . . . ?
C37 C38 C39 C311 -21.0(5) . . . . ?
C30 C38 C39 C310 -75.5(4) . . . . ?
C37 C38 C39 C310 104.5(4) . . . . ?
Zr2 O4 C40 C41 109.1(10) . . . . ?
Zr2 O4 C40 C48 -71.6(11) . . . . ?
O4 C40 C41 C45 -179.6(3) . . . . ?
C48 C40 C41 C45 1.1(5) . . . . ?
O4 C40 C41 C42 2.4(4) . . . . ?
C48 C40 C41 C42 -177.0(3) . . . . ?
C45 C41 C42 C44 -94.6(4) . . . . ?
C40 C41 C42 C44 83.4(4) . . . . ?
C45 C41 C42 C43 30.9(5) . . . . ?
C40 C41 C42 C43 -151.1(3) . . . . ?
C40 C41 C45 C46 -0.4(5) . . . . ?
C42 C41 C45 C46 177.6(3) . . . . ?
C41 C45 C46 C47 -0.7(5) . . . . ?
C45 C46 C47 C48 1.1(5) . . . . ?
C46 C47 C48 C40 -0.4(5) . . . . ?
C46 C47 C48 C49 -179.1(3) . . . . ?
O4 C40 C48 C47 180.0(3) . . . . ?
C41 C40 C48 C47 -0.7(5) . . . . ?
O4 C40 C48 C49 -1.4(4) . . . . ?
C41 C40 C48 C49 178.0(3) . . . . ?
C47 C48 C49 C410 -49.5(4) . . . . ?
C40 C48 C49 C410 131.9(3) . . . . ?
C47 C48 C49 C411 75.4(4) . . . . ?
C40 C48 C49 C411 -103.3(3) . . . . ?
Zr2 O5 C50 C55 -83.0(3) . . . . ?
Zr1 O5 C50 C55 145.3(2) . . . . ?
Zr2 O5 C50 C51 95.9(3) . . . . ?
Zr1 O5 C50 C51 -35.8(3) . . . . ?
O5 C50 C51 C52 177.1(2) . . . . ?
C55 C50 C51 C52 -4.0(4) . . . . ?
O5 C50 C51 S1 -4.4(4) . . . . ?
C55 C50 C51 S1 174.5(2) . . . . ?
C61 S1 C51 C52 76.4(2) . . . . ?
Zr1 S1 C51 C52 -153.6(2) . . . . ?
C61 S1 C51 C50 -102.1(2) . . . . ?
Zr1 S1 C51 C50 27.9(2) . . . . ?
C50 C51 C52 C53 4.1(4) . . . . ?
S1 C51 C52 C53 -174.4(2) . . . . ?
C51 C52 C53 C54 -1.7(4) . . . . ?
C51 C52 C53 C56 -174.4(3) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C56 C53 C54 C55 172.0(3) . . . . ?
O5 C50 C55 C54 -179.5(3) . . . . ?
C51 C50 C55 C54 1.7(4) . . . . ?
C53 C54 C55 C50 0.6(5) . . . . ?
C52 C53 C56 C57 -169.2(3) . . . . ?
C54 C53 C56 C57 18.3(4) . . . . ?
C52 C53 C56 C58 75.0(4) . . . . ?
C54 C53 C56 C58 -97.4(3) . . . . ?
C52 C53 C56 C59 -41.2(4) . . . . ?
C54 C53 C56 C59 146.4(3) . . . . ?
C57 C56 C59 C510 62.1(4) . . . . ?
C53 C56 C59 C510 -65.8(4) . . . . ?
C58 C56 C59 C510 178.9(3) . . . . ?
C56 C59 C510 C513 59.2(4) . . . . ?
C56 C59 C510 C511 -65.0(4) . . . . ?
C56 C59 C510 C512 177.8(3) . . . . ?
Zr2 O6 C60 C65 -145.7(6) . . . . ?
Zr2 O6 C60 C61 36.2(9) . . . . ?
O6 C60 C61 C62 178.5(3) . . . . ?
C65 C60 C61 C62 0.3(4) . . . . ?
O6 C60 C61 S1 3.2(4) . . . . ?
C65 C60 C61 S1 -174.9(2) . . . . ?
C51 S1 C61 C62 -113.3(2) . . . . ?
Zr1 S1 C61 C62 146.09(18) . . . . ?
C51 S1 C61 C60 62.1(3) . . . . ?
Zr1 S1 C61 C60 -38.5(3) . . . . ?
C60 C61 C62 C63 -0.1(4) . . . . ?
S1 C61 C62 C63 175.4(2) . . . . ?
C61 C62 C63 C64 -0.1(4) . . . . ?
C61 C62 C63 C66 -177.2(3) . . . . ?
C62 C63 C64 C65 0.1(4) . . . . ?
C66 C63 C64 C65 177.2(3) . . . . ?
C63 C64 C65 C60 0.2(5) . . . . ?
O6 C60 C65 C64 -178.5(3) . . . . ?
C61 C60 C65 C64 -0.3(4) . . . . ?
C62 C63 C66 C67 4.9(4) . . . . ?
C64 C63 C66 C67 -172.1(3) . . . . ?
C62 C63 C66 C68 121.5(3) . . . . ?
C64 C63 C66 C68 -55.6(4) . . . . ?
C62 C63 C66 C69 -122.2(3) . . . . ?
C64 C63 C66 C69 60.8(4) . . . . ?
C63 C66 C69 C610 55.4(4) . . . . ?
C67 C66 C69 C610 -72.0(4) . . . . ?
C68 C66 C69 C610 173.0(3) . . . . ?
C66 C69 C610 C613 -72.8(4) . . . . ?
C66 C69 C610 C611 50.5(4) . . . . ?
C66 C69 C610 C612 169.5(3) . . . . ?
Zr1 O7 C70 C75 83.4(3) . . . . ?
Zr2 O7 C70 C75 -145.6(2) . . . . ?
Zr1 O7 C70 C71 -96.4(3) . . . . ?
Zr2 O7 C70 C71 34.6(3) . . . . ?
O7 C70 C71 C72 -176.4(2) . . . . ?
C75 C70 C71 C72 3.8(4) . . . . ?
O7 C70 C71 S2 5.2(4) . . . . ?
C75 C70 C71 S2 -174.6(2) . . . . ?
C81 S2 C71 C72 -77.0(3) . . . . ?
Zr2 S2 C71 C72 153.5(2) . . . . ?
C81 S2 C71 C70 101.4(2) . . . . ?
Zr2 S2 C71 C70 -28.0(2) . . . . ?
C70 C71 C72 C73 -4.1(4) . . . . ?
S2 C71 C72 C73 174.3(2) . . . . ?
C71 C72 C73 C74 1.5(4) . . . . ?
C71 C72 C73 C76 175.7(3) . . . . ?
C72 C73 C74 C75 1.5(4) . . . . ?
C76 C73 C74 C75 -172.6(3) . . . . ?
O7 C70 C75 C74 179.2(3) . . . . ?
C71 C70 C75 C74 -0.9(4) . . . . ?
C73 C74 C75 C70 -1.7(5) . . . . ?
C72 C73 C76 C77 170.0(3) . . . . ?
C74 C73 C76 C77 -16.1(5) . . . . ?
C72 C73 C76 C78 -73.9(4) . . . . ?
C74 C73 C76 C78 100.0(4) . . . . ?
C72 C73 C76 C79 42.3(4) . . . . ?
C74 C73 C76 C79 -143.8(3) . . . . ?
C73 C76 C79 C710 62.7(4) . . . . ?
C77 C76 C79 C710 -64.9(4) . . . . ?
C78 C76 C79 C710 179.1(3) . . . . ?
C76 C79 C710 C713 -64.9(4) . . . . ?
C76 C79 C710 C711 59.2(5) . . . . ?
C76 C79 C710 C712 177.8(3) . . . . ?
Zr1 O8 C80 C85 143.5(7) . . . . ?
Zr1 O8 C80 C81 -37.3(10) . . . . ?
O8 C80 C81 C82 179.4(3) . . . . ?
C85 C80 C81 C82 -1.4(4) . . . . ?
O8 C80 C81 S2 -4.2(4) . . . . ?
C85 C80 C81 S2 175.0(2) . . . . ?
C71 S2 C81 C82 115.1(2) . . . . ?
Zr2 S2 C81 C82 -144.27(18) . . . . ?
C71 S2 C81 C80 -61.4(3) . . . . ?
Zr2 S2 C81 C80 39.2(3) . . . . ?
C80 C81 C82 C83 0.1(4) . . . . ?
S2 C81 C82 C83 -176.4(2) . . . . ?
C81 C82 C83 C84 1.5(4) . . . . ?
C81 C82 C83 C86 177.2(3) . . . . ?
C82 C83 C84 C85 -1.9(4) . . . . ?
C86 C83 C84 C85 -177.8(3) . . . . ?
C83 C84 C85 C80 0.7(5) . . . . ?
O8 C80 C85 C84 -179.8(3) . . . . ?
C81 C80 C85 C84 1.0(4) . . . . ?
C82 C83 C86 C88 5.9(4) . . . . ?
C84 C83 C86 C88 -178.4(3) . . . . ?
C82 C83 C86 C87 -111.0(3) . . . . ?
C84 C83 C86 C87 64.6(4) . . . . ?
C82 C83 C86 C89 134.6(3) . . . . ?
C84 C83 C86 C89 -49.8(4) . . . . ?
C88 C86 C89 C810 62.9(4) . . . . ?
C83 C86 C89 C810 -65.8(4) . . . . ?
C87 C86 C89 C810 178.5(3) . . . . ?
C86 C89 C810 C811 52.4(5) . . . . ?
C86 C89 C810 C812 -89.3(5) . . . . ?
C86 C89 C810 C815 -169.9(6) . . . . ?
C86 C89 C810 C813 -48.4(8) . . . . ?
C86 C89 C810 C814 161.2(4) . . . . ?
