#------------------------------------------------------------------------------
#$Date: 2020-06-28 01:23:25 +0300 (Sun, 28 Jun 2020) $
#$Revision: 253526 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003608.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_4003608
loop_
_publ_author_name
'Gosselin, Eric J.'
'Decker, Gerald E.'
'McNichols, Brett W.'
'Baumann, James E.'
'Yap, Glenn P. A.'
'Sellinger, Alan'
'Bloch, Eric D.'
_publ_section_title
;
 Ligand-Based Phase Control in Porous Zirconium Coordination Cages
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01965
_journal_year                    2020
_chemical_formula_moiety         'C120 H120 O40 Zr12, 4(C F3 O3 S)'
_chemical_formula_sum            'C124 H120 F12 O52 S4 Zr12'
_chemical_formula_weight         3893.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 117.236(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.291(3)
_cell_length_b                   17.2056(14)
_cell_length_c                   35.416(2)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      65.02
_cell_measurement_theta_min      3.51
_cell_volume                     19120(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            126970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        65.126
_diffrn_reflns_theta_max         65.126
_diffrn_reflns_theta_min         1.408
_exptl_absorpt_coefficient_mu    6.203
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             7728
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.109
_refine_diff_density_max         4.083
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1767
_refine_ls_number_reflns         31648
_refine_ls_number_restraints     4744
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0727P)²+430.2282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24957
_reflns_number_total             31648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c01965_si_005.cif
_cod_data_source_block           eric214_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003608
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.311
_shelx_estimated_absorpt_t_max   0.551
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.80063(3) 0.47055(5) 0.49012(3) 0.0385(2) Uani 1 1 d . . . . .
Zr2 Zr 0.74342(3) 0.61589(5) 0.42639(3) 0.0348(2) Uani 1 1 d . . . . .
Zr3 Zr 0.84860(3) 0.60342(6) 0.45793(3) 0.0370(2) Uani 1 1 d . . . . .
Zr4 Zr 0.91548(3) 0.02606(6) 0.25346(3) 0.0416(2) Uani 1 1 d . . . . .
Zr5 Zr 0.93313(3) 0.01235(6) 0.35429(3) 0.0417(2) Uani 1 1 d . . . . .
Zr6 Zr 0.97742(3) 0.15708(6) 0.32496(3) 0.0387(2) Uani 1 1 d . . . . .
Zr7 Zr 0.56685(3) 0.01372(5) 0.17130(3) 0.0320(2) Uani 1 1 d . . . . .
Zr8 Zr 0.52885(3) 0.14853(5) 0.21332(3) 0.0324(2) Uani 1 1 d . . . . .
Zr9 Zr 0.59538(3) 0.01105(5) 0.27587(3) 0.0329(2) Uani 1 1 d . . . . .
Zr10 Zr 0.70053(3) 0.48131(5) 0.04528(3) 0.0315(2) Uani 1 1 d . . . . .
Zr11 Zr 0.76114(3) 0.62178(6) 0.11036(3) 0.0379(2) Uani 1 1 d . . . . .
Zr12 Zr 0.65732(3) 0.60969(5) 0.08505(3) 0.0329(2) Uani 1 1 d . . . . .
O1 O 0.7933(2) 0.5391(4) 0.4394(2) 0.0314(14) Uani 1 1 d . . . . .
O2 O 0.7564(2) 0.5601(4) 0.4846(2) 0.0411(16) Uani 1 1 d . . . . .
H2O H 0.745144 0.572083 0.503687 0.049 Uiso 1 1 calc R U . . .
O3 O 0.8000(2) 0.6808(4) 0.4543(2) 0.0391(16) Uani 1 1 d . . . . .
H3O H 0.803263 0.733434 0.463402 0.047 Uiso 1 1 calc R U . . .
O4 O 0.8527(2) 0.5488(5) 0.5130(2) 0.0443(17) Uani 1 1 d . . . . .
H4O H 0.873292 0.557395 0.541628 0.053 Uiso 1 1 calc R U . . .
O5 O 0.92381(18) 0.0893(4) 0.3058(2) 0.0294(14) Uani 1 1 d . . . . .
O6 O 0.9350(3) -0.0529(5) 0.3047(3) 0.0528(19) Uani 1 1 d . . . . .
H6O H 0.942912 -0.105835 0.305306 0.063 Uiso 1 1 calc R U . . .
O7 O 0.9924(2) 0.0675(5) 0.3708(2) 0.0491(18) Uani 1 1 d . . . . .
H7O H 1.019492 0.055033 0.393534 0.059 Uiso 1 1 calc R U . . .
O8 O 0.9766(2) 0.0788(5) 0.2782(2) 0.0470(18) Uani 1 1 d . . . . .
H8O H 0.998496 0.069589 0.270224 0.056 Uiso 1 1 calc R U . . .
O9 O 0.5813(2) 0.0815(4) 0.2241(2) 0.0291(13) Uani 1 1 d . . . . .
O10 O 0.5092(2) 0.0656(4) 0.1630(2) 0.0354(15) Uani 1 1 d . . . . .
H10O H 0.481026 0.054609 0.141869 0.042 Uiso 1 1 calc R U . . .
O11 O 0.5354(2) 0.0630(4) 0.2593(2) 0.0395(16) Uani 1 1 d . . . . .
H11O H 0.515832 0.050913 0.270043 0.047 Uiso 1 1 calc R U . . .
O12 O 0.5711(2) -0.0612(4) 0.2211(2) 0.0421(17) Uani 1 1 d . . . . .
H12O H 0.563822 -0.114684 0.219224 0.051 Uiso 1 1 calc R U . . .
O13 O 0.7117(2) 0.5458(4) 0.09914(19) 0.0282(13) Uani 1 1 d . . . . .
O14 O 0.7445(3) 0.5702(4) 0.0503(2) 0.0449(18) Uani 1 1 d . . . . .
H14O H 0.754364 0.583753 0.030269 0.054 Uiso 1 1 calc R U . . .
O15 O 0.7046(2) 0.6890(4) 0.0863(2) 0.0434(17) Uani 1 1 d . . . . .
H15O H 0.701112 0.742099 0.077999 0.052 Uiso 1 1 calc R U . . .
O16 O 0.6495(2) 0.5608(4) 0.0271(2) 0.0376(15) Uani 1 1 d . . . . .
H16O H 0.627931 0.571956 -0.000784 0.045 Uiso 1 1 calc R U . . .
C1 C 0.8402(6) 0.4321(9) 0.5680(4) 0.073(3) Uani 1 1 d . U . . .
H1 H 0.866460 0.456817 0.585782 0.087 Uiso 1 1 calc R U . . .
C2 C 0.8348(6) 0.3659(9) 0.5443(4) 0.070(3) Uani 1 1 d . U . . .
H2 H 0.856969 0.337511 0.542460 0.085 Uiso 1 1 calc R U . . .
C3 C 0.7921(6) 0.3475(9) 0.5238(4) 0.070(3) Uani 1 1 d . U . . .
H3 H 0.780366 0.303545 0.505942 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7692(6) 0.4017(9) 0.5327(5) 0.073(3) Uani 1 1 d . U . . .
H4 H 0.739179 0.403875 0.522600 0.088 Uiso 1 1 calc R U . . .
C5 C 0.8013(6) 0.4553(10) 0.5613(4) 0.075(3) Uani 1 1 d . U . . .
H5 H 0.795601 0.500215 0.573542 0.090 Uiso 1 1 calc R U . . .
C6 C 0.6964(5) 0.6944(9) 0.4493(5) 0.071(3) Uani 1 1 d . U . . .
H6 H 0.700963 0.690377 0.477879 0.085 Uiso 1 1 calc R U . . .
C7 C 0.6694(5) 0.6489(9) 0.4153(6) 0.073(3) Uani 1 1 d . U . . .
H7 H 0.652387 0.606690 0.416032 0.087 Uiso 1 1 calc R U . . .
C8 C 0.6723(5) 0.6770(10) 0.3803(5) 0.079(3) Uani 1 1 d . U . . .
H8 H 0.656481 0.658236 0.352123 0.095 Uiso 1 1 calc R U . . .
C9 C 0.7024(5) 0.7382(9) 0.3928(6) 0.078(3) Uani 1 1 d . U . . .
H9 H 0.711238 0.766554 0.375152 0.094 Uiso 1 1 calc R U . . .
C10 C 0.7155(5) 0.7477(8) 0.4333(6) 0.072(3) Uani 1 1 d . U . . .
H10 H 0.735622 0.785991 0.449953 0.086 Uiso 1 1 calc R U . . .
C11 C 0.9202(4) 0.6515(10) 0.5151(5) 0.067(3) Uani 1 1 d . U . . .
H11 H 0.930328 0.629883 0.542691 0.081 Uiso 1 1 calc R U . . .
C12 C 0.8950(4) 0.7143(9) 0.4998(5) 0.063(3) Uani 1 1 d . U . . .
H12 H 0.884576 0.745241 0.515329 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8864(4) 0.7270(10) 0.4578(5) 0.071(3) Uani 1 1 d . U . . .
H13 H 0.869846 0.768113 0.439990 0.085 Uiso 1 1 calc R U . . .
C14 C 0.9066(4) 0.6688(10) 0.4467(5) 0.071(3) Uani 1 1 d . U . . .
H14 H 0.905741 0.660641 0.419753 0.085 Uiso 1 1 calc R U . . .
C15 C 0.9283(4) 0.6248(10) 0.4832(5) 0.074(3) Uani 1 1 d . U . . .
H15 H 0.946284 0.582024 0.485705 0.088 Uiso 1 1 calc R U . . .
C16 C 0.9457(6) -0.0397(10) 0.2090(5) 0.078(3) Uani 1 1 d . U . . .
H16 H 0.975563 -0.036569 0.218807 0.094 Uiso 1 1 calc R U . . .
C17 C 0.9157(5) 0.0125(9) 0.1823(5) 0.071(3) Uani 1 1 d . U . . .
H17 H 0.921474 0.057507 0.170267 0.085 Uiso 1 1 calc R U . . .
C18 C 0.8756(5) -0.0121(9) 0.1761(4) 0.070(3) Uani 1 1 d . U . . .
H18 H 0.849268 0.013265 0.159117 0.085 Uiso 1 1 calc R U . . .
C19 C 0.8810(5) -0.0831(9) 0.2002(5) 0.075(3) Uani 1 1 d . U . . .
H19 H 0.859588 -0.113071 0.202587 0.090 Uiso 1 1 calc R U . . .
C20 C 0.9246(6) -0.0973(9) 0.2190(5) 0.083(4) Uani 1 1 d . U . . .
H20 H 0.938132 -0.141008 0.236380 0.100 Uiso 1 1 calc R U . . .
C21 C 0.9192(6) -0.1164(10) 0.3816(6) 0.091(4) Uani 1 1 d . U . . .
H21 H 0.898648 -0.151257 0.362086 0.109 Uiso 1 1 calc R U . . .
C22 C 0.9117(6) -0.0606(10) 0.4040(6) 0.086(4) Uani 1 1 d . U . . .
H22 H 0.884811 -0.048687 0.402667 0.103 Uiso 1 1 calc R U . . .
C23 C 0.9510(6) -0.0222(10) 0.4299(6) 0.088(4) Uani 1 1 d . U . . .
H23 H 0.955420 0.020074 0.448748 0.106 Uiso 1 1 calc R U . . .
C24 C 0.9823(6) -0.0611(10) 0.4215(6) 0.089(4) Uani 1 1 d . U . . .
H24 H 1.012003 -0.050599 0.434677 0.107 Uiso 1 1 calc R U . . .
C25 C 0.9621(6) -0.1141(10) 0.3921(6) 0.085(4) Uani 1 1 d . U . . .
H25 H 0.975271 -0.146479 0.379807 0.102 Uiso 1 1 calc R U . . .
C26 C 1.0175(5) 0.2831(10) 0.3423(6) 0.082(4) Uani 1 1 d . U . . .
H26 H 1.001400 0.329123 0.339070 0.098 Uiso 1 1 calc R U . . .
C27 C 1.0368(5) 0.2405(11) 0.3785(6) 0.081(4) Uani 1 1 d . U . . .
H27 H 1.036596 0.251368 0.404709 0.098 Uiso 1 1 calc R U . . .
C28 C 1.0568(4) 0.1787(11) 0.3705(5) 0.079(3) Uani 1 1 d . U . . .
H28 H 1.072937 0.139736 0.390333 0.094 Uiso 1 1 calc R U . . .
C29 C 1.0495(4) 0.1826(11) 0.3286(5) 0.079(3) Uani 1 1 d . U . . .
H29 H 1.059227 0.147124 0.314357 0.095 Uiso 1 1 calc R U . . .
C30 C 1.0247(5) 0.2498(11) 0.3113(6) 0.079(3) Uani 1 1 d . U . . .
H30 H 1.014866 0.268559 0.283136 0.095 Uiso 1 1 calc R U . . .
C31 C 0.5765(6) -0.1062(10) 0.1350(5) 0.085(4) Uani 1 1 d . U . . .
H31 H 0.599284 -0.140581 0.151255 0.102 Uiso 1 1 calc R U . . .
C32 C 0.5775(6) -0.0429(11) 0.1117(5) 0.082(4) Uani 1 1 d . U . . .
H32 H 0.601558 -0.025582 0.108795 0.099 Uiso 1 1 calc R U . . .
C33 C 0.5380(6) -0.0091(11) 0.0934(5) 0.084(4) Uani 1 1 d . U . . .
H33 H 0.530466 0.036233 0.076134 0.101 Uiso 1 1 calc R U . . .
C34 C 0.5120(5) -0.0495(10) 0.1035(5) 0.079(4) Uani 1 1 d . U . . .
H34 H 0.482629 -0.039070 0.094175 0.095 Uiso 1 1 calc R U . . .
C35 C 0.5347(6) -0.1087(10) 0.1294(5) 0.079(3) Uani 1 1 d . U . . .
H35 H 0.523885 -0.145886 0.141853 0.094 Uiso 1 1 calc R U . . .
C36 C 0.4710(4) 0.2446(8) 0.1712(4) 0.056(3) Uani 1 1 d . U . . .
H36 H 0.471355 0.265997 0.146619 0.067 Uiso 1 1 calc R U . . .
C37 C 0.4492(4) 0.1774(9) 0.1729(5) 0.064(3) Uani 1 1 d . U . . .
H37 H 0.431261 0.146149 0.149364 0.076 Uiso 1 1 calc R U . . .
C38 C 0.4580(4) 0.1645(9) 0.2144(5) 0.063(3) Uani 1 1 d . U . . .
H38 H 0.447905 0.122371 0.224669 0.076 Uiso 1 1 calc R U . . .
C39 C 0.4846(4) 0.2251(9) 0.2390(4) 0.059(3) Uani 1 1 d . U . . .
H39 H 0.495448 0.231155 0.268833 0.071 Uiso 1 1 calc R U . . .
C40 C 0.4923(4) 0.2738(8) 0.2127(4) 0.057(3) Uani 1 1 d . U . . .
H40 H 0.509155 0.319595 0.221080 0.068 Uiso 1 1 calc R U . . .
C41 C 0.5929(4) -0.1199(7) 0.3080(4) 0.051(2) Uani 1 1 d . U . . .
H41 H 0.580298 -0.162001 0.288959 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5717(4) -0.0666(7) 0.3223(4) 0.051(2) Uani 1 1 d . U . . .
H42 H 0.542223 -0.067223 0.315181 0.061 Uiso 1 1 calc R U . . .
C43 C 0.6019(4) -0.0125(7) 0.3491(4) 0.055(3) Uani 1 1 d . U . . .
H43 H 0.596731 0.030413 0.362972 0.066 Uiso 1 1 calc R U . . .
C44 C 0.6406(4) -0.0337(7) 0.3513(4) 0.056(3) Uani 1 1 d . U . . .
H44 H 0.666778 -0.007205 0.367325 0.067 Uiso 1 1 calc R U . . .
C45 C 0.6357(4) -0.0984(7) 0.3271(4) 0.054(3) Uani 1 1 d . U . . .
H45 H 0.657808 -0.124442 0.323936 0.064 Uiso 1 1 calc R U . . .
C46 C 0.6583(4) 0.4532(8) -0.0345(4) 0.055(3) Uani 1 1 d . U . . .
H46 H 0.633319 0.482399 -0.051104 0.066 Uiso 1 1 calc R U . . .
C47 C 0.6593(4) 0.3839(8) -0.0150(4) 0.055(3) Uani 1 1 d . U . . .
H47 H 0.635433 0.357614 -0.015492 0.066 Uiso 1 1 calc R U . . .
C48 C 0.7013(5) 0.3587(8) 0.0056(4) 0.059(3) Uani 1 1 d . U . . .
H48 H 0.711608 0.312622 0.021952 0.071 Uiso 1 1 calc R U . . .
C49 C 0.7257(5) 0.4151(8) -0.0026(4) 0.060(3) Uani 1 1 d . U . . .
H49 H 0.755611 0.412291 0.006981 0.071 Uiso 1 1 calc R U . . .
C50 C 0.6999(5) 0.4746(9) -0.0264(4) 0.060(3) Uani 1 1 d . U . . .
H50 H 0.708297 0.520532 -0.035451 0.072 Uiso 1 1 calc R U . . .
C51 C 0.8273(5) 0.6613(11) 0.1059(6) 0.081(3) Uani 1 1 d . U . . .
H51 H 0.839460 0.623943 0.094880 0.097 Uiso 1 1 calc R U . . .
C52 C 0.8366(5) 0.6703(12) 0.1488(6) 0.089(4) Uani 1 1 d . U . . .
H52 H 0.855588 0.640457 0.172501 0.107 Uiso 1 1 calc R U . . .
C53 C 0.8116(6) 0.7329(11) 0.1485(6) 0.087(4) Uani 1 1 d . U . . .
H53 H 0.811522 0.754365 0.173130 0.105 Uiso 1 1 calc R U . . .
C54 C 0.7880(6) 0.7587(10) 0.1096(6) 0.087(4) Uani 1 1 d . U . . .
H54 H 0.767821 0.799783 0.101752 0.105 Uiso 1 1 calc R U . . .
C55 C 0.7974(5) 0.7164(10) 0.0830(6) 0.078(3) Uani 1 1 d . U . . .
H55 H 0.785339 0.723650 0.053098 0.093 Uiso 1 1 calc R U . . .
C56 C 0.6045(5) 0.6848(10) 0.1028(5) 0.078(3) Uani 1 1 d . U . . .
H56 H 0.609282 0.687923 0.131435 0.093 Uiso 1 1 calc R U . . .
C57 C 0.6194(5) 0.7360(9) 0.0838(6) 0.076(3) Uani 1 1 d . U . . .
H57 H 0.636666 0.780284 0.096336 0.091 Uiso 1 1 calc R U . . .
C58 C 0.6042(5) 0.7105(9) 0.0424(5) 0.071(3) Uani 1 1 d . U . . .
H58 H 0.609294 0.734738 0.020988 0.085 Uiso 1 1 calc R U . . .
C59 C 0.5807(5) 0.6445(10) 0.0373(5) 0.073(3) Uani 1 1 d . U . . .
H59 H 0.566368 0.615319 0.011866 0.088 Uiso 1 1 calc R U . . .
C60 C 0.5817(5) 0.6286(10) 0.0750(6) 0.076(3) Uani 1 1 d . U . . .
H60 H 0.568635 0.585307 0.081009 0.092 Uiso 1 1 calc R U . . .
O1_1 O 0.7070(2) 0.5108(4) 0.3950(2) 0.0405(16) Uani 1 1 d . U . . .
O2_1 O 0.7457(3) 0.4154(4) 0.4400(2) 0.0465(18) Uani 1 1 d . U . . .
O3_1 O 0.6219(2) 0.1204(4) 0.3094(2) 0.0392(16) Uani 1 1 d . U . . .
O4_1 O 0.5774(2) 0.2124(4) 0.2678(2) 0.0393(16) Uani 1 1 d . U . . .
C1_1 C 0.7156(4) 0.4395(6) 0.4050(3) 0.040(2) Uani 1 1 d . U . . .
C2_1 C 0.6873(4) 0.3783(6) 0.3752(3) 0.038(2) Uani 1 1 d . U . . .
C3_1 C 0.6566(4) 0.3925(6) 0.3339(3) 0.041(2) Uani 1 1 d . U . . .
C4_1 C 0.6327(4) 0.3274(6) 0.3105(3) 0.039(2) Uani 1 1 d . U . . .
H4_1 H 0.611204 0.334854 0.282099 0.047 Uiso 1 1 calc R U . . .
C5_1 C 0.6398(3) 0.2532(6) 0.3278(3) 0.0314(19) Uani 1 1 d . U . . .
C6_1 C 0.6689(4) 0.2411(7) 0.3690(4) 0.045(3) Uani 1 1 d . U . . .
C7_1 C 0.6937(4) 0.3036(6) 0.3916(3) 0.042(2) Uani 1 1 d . U . . .
H7_1 H 0.715909 0.294923 0.419510 0.051 Uiso 1 1 calc R U . . .
C8_1 C 0.6116(4) 0.1924(6) 0.2994(3) 0.041(2) Uani 1 1 d . U . . .
C9_1 C 0.6474(4) 0.4708(7) 0.3120(4) 0.058(3) Uani 1 1 d . U . . .
H9A_1 H 0.624327 0.465429 0.282987 0.086 Uiso 1 1 calc R U . . .
H9B_1 H 0.638859 0.507746 0.327738 0.086 Uiso 1 1 calc R U . . .
H9C_1 H 0.673085 0.490008 0.310974 0.086 Uiso 1 1 calc R U . . .
C10_1 C 0.6806(5) 0.1634(7) 0.3911(4) 0.062(4) Uani 1 1 d . U . . .
H10A_1 H 0.702305 0.170784 0.420587 0.093 Uiso 1 1 calc R U . . .
H10B_1 H 0.655168 0.139651 0.390788 0.093 Uiso 1 1 calc R U . . .
H10C_1 H 0.691776 0.129337 0.376423 0.093 Uiso 1 1 calc R U . . .
O1_2 O 0.8378(3) 0.4022(5) 0.4671(2) 0.0515(19) Uani 1 1 d . U . . .
O2_2 O 0.8707(3) 0.4918(5) 0.4462(2) 0.0483(18) Uani 1 1 d . U . . .
O3_2 O 0.9487(2) 0.2130(5) 0.3609(3) 0.0450(17) Uani 1 1 d . U . . .
O4_2 O 0.9177(3) 0.1168(5) 0.3798(3) 0.0490(18) Uani 1 1 d . U . . .
C1_2 C 0.8606(4) 0.4226(8) 0.4492(4) 0.054(3) Uani 1 1 d . U . . .
C2A_2 C 0.8812(8) 0.3623(16) 0.4331(9) 0.052(3) Uani 0.527(14) 1 d G U P A 1
C3A_2 C 0.9154(7) 0.3738(13) 0.4243(8) 0.056(3) Uani 0.527(14) 1 d G U P A 1
C4A_2 C 0.9283(8) 0.3145(15) 0.4061(9) 0.056(3) Uani 0.527(14) 1 d G U P A 1
H4A_2 H 0.951605 0.322369 0.400111 0.067 Uiso 0.527(14) 1 calc R U P A 1
C5A_2 C 0.9070(10) 0.2436(14) 0.3968(10) 0.050(3) Uani 0.527(14) 1 d G U P A 1
C6A_2 C 0.8729(9) 0.2321(14) 0.4056(10) 0.051(3) Uani 0.527(14) 1 d G U P A 1
C7A_2 C 0.8600(7) 0.2914(18) 0.4237(9) 0.051(3) Uani 0.527(14) 1 d G U P A 1
H7A_2 H 0.836654 0.283524 0.429746 0.061 Uiso 0.527(14) 1 calc R U P A 1
C9A_2 C 0.9420(9) 0.4513(16) 0.4335(10) 0.075(5) Uani 0.527(14) 1 d . U P A 1
H9AA_2 H 0.964308 0.445203 0.424515 0.112 Uiso 0.527(14) 1 calc R U P A 1
H9AB_2 H 0.923106 0.494213 0.417657 0.112 Uiso 0.527(14) 1 calc R U P A 1
H9AC_2 H 0.955117 0.462768 0.463943 0.112 Uiso 0.527(14) 1 calc R U P A 1
C10A_2 C 0.8491(9) 0.1546(16) 0.3966(10) 0.072(5) Uani 0.527(14) 1 d . U P A 1
H10A_2 H 0.826238 0.158084 0.404895 0.108 Uiso 0.527(14) 1 calc R U P A 1
H10B_2 H 0.836859 0.142860 0.366167 0.108 Uiso 0.527(14) 1 calc R U P A 1
H10C_2 H 0.868982 0.113265 0.412834 0.108 Uiso 0.527(14) 1 calc R U P A 1
C2B_2 C 0.8734(9) 0.3592(18) 0.4282(10) 0.052(3) Uani 0.473(14) 1 d G U P A 2
C3B_2 C 0.9045(8) 0.3827(14) 0.4170(10) 0.056(3) Uani 0.473(14) 1 d G U P A 2
H3B_2 H 0.913588 0.435343 0.420566 0.067 Uiso 0.473(14) 1 calc R U P A 2
C4B_2 C 0.9225(8) 0.3290(17) 0.4005(9) 0.056(3) Uani 0.473(14) 1 d G U P A 2
C5B_2 C 0.9092(11) 0.2520(16) 0.3952(11) 0.050(3) Uani 0.473(14) 1 d G U P A 2
C6B_2 C 0.8781(11) 0.2285(15) 0.4064(12) 0.051(3) Uani 0.473(14) 1 d G U P A 2
H6B_2 H 0.869011 0.175825 0.402813 0.062 Uiso 0.473(14) 1 calc R U P A 2
C7B_2 C 0.8601(8) 0.282(2) 0.4229(10) 0.051(3) Uani 0.473(14) 1 d G U P A 2
C9B_2 C 0.8239(10) 0.2441(19) 0.4344(11) 0.075(5) Uani 0.473(14) 1 d . U P A 2
H9BD_2 H 0.812461 0.284544 0.445828 0.112 Uiso 0.473(14) 1 calc R U P A 2
H9BE_2 H 0.800732 0.222248 0.408574 0.112 Uiso 0.473(14) 1 calc R U P A 2
H9BF_2 H 0.836828 0.202885 0.455540 0.112 Uiso 0.473(14) 1 calc R U P A 2
C10B_2 C 0.9576(10) 0.3622(19) 0.3918(10) 0.072(5) Uani 0.473(14) 1 d . U P A 2
H10D_2 H 0.968683 0.321393 0.380243 0.108 Uiso 0.473(14) 1 calc R U P A 2
H10E_2 H 0.946099 0.404751 0.371183 0.108 Uiso 0.473(14) 1 calc R U P A 2
H10F_2 H 0.980646 0.382014 0.418290 0.108 Uiso 0.473(14) 1 calc R U P A 2
C8_2 C 0.9263(4) 0.1896(7) 0.3770(4) 0.048(2) Uani 1 1 d . U . . .
O1_3 O 0.7508(2) 0.6278(4) 0.3691(2) 0.0390(16) Uani 1 1 d . U . . .
O2_3 O 0.8199(2) 0.6195(4) 0.3880(2) 0.0423(17) Uani 1 1 d . U . . .
O3_3 O 0.6908(2) 0.6196(4) 0.1544(2) 0.0435(17) Uani 1 1 d . U . . .
O4_3 O 0.7599(2) 0.6264(4) 0.1715(2) 0.0419(17) Uani 1 1 d . U . . .
C1_3 C 0.7813(4) 0.6185(7) 0.3605(3) 0.039(2) Uani 1 1 d . U . . .
C2_3 C 0.7701(4) 0.6114(6) 0.3147(3) 0.040(2) Uani 1 1 d . U . . .
C3_3 C 0.8005(4) 0.6153(7) 0.2996(4) 0.046(3) Uani 1 1 d . U . . .
C4_3 C 0.7847(4) 0.6158(7) 0.2559(3) 0.047(3) Uani 1 1 d . U . . .
H4_3 H 0.804427 0.620586 0.244660 0.056 Uiso 1 1 calc R U . . .
C5_3 C 0.7409(4) 0.6096(7) 0.2270(3) 0.041(2) Uani 1 1 d . U . . .
C6_3 C 0.7124(4) 0.5997(7) 0.2421(4) 0.044(2) Uani 1 1 d . U . . .
C7_3 C 0.7271(4) 0.6025(7) 0.2865(3) 0.043(2) Uani 1 1 d . U . . .
H7_3 H 0.707083 0.598245 0.297384 0.052 Uiso 1 1 calc R U . . .
C8_3 C 0.7291(4) 0.6186(7) 0.1804(4) 0.041(2) Uani 1 1 d . U . . .
C9_3 C 0.8492(4) 0.6207(11) 0.3275(4) 0.076(5) Uani 1 1 d . U . . .
H9A_3 H 0.855719 0.619693 0.357532 0.114 Uiso 1 1 calc R U . . .
H9B_3 H 0.863015 0.576517 0.321362 0.114 Uiso 1 1 calc R U . . .
H9C_3 H 0.859703 0.669286 0.321285 0.114 Uiso 1 1 calc R U . . .
C10_3 C 0.6650(4) 0.5854(9) 0.2157(4) 0.064(4) Uani 1 1 d . U . . .
H10A_3 H 0.651627 0.580254 0.234451 0.096 Uiso 1 1 calc R U . . .
H10B_3 H 0.652164 0.629132 0.196255 0.096 Uiso 1 1 calc R U . . .
H10C_3 H 0.660628 0.537427 0.199245 0.096 Uiso 1 1 calc R U . . .
O1_4 O 0.8645(3) 0.0036(5) 0.3168(3) 0.055(2) Uani 1 1 d . U . . .
O2_4 O 0.8516(2) 0.0148(5) 0.2490(3) 0.0520(19) Uani 1 1 d . U . . .
O3_4 O 0.6362(2) 0.0052(4) 0.2017(2) 0.0407(16) Uani 1 1 d . U . . .
O4_4 O 0.6545(2) 0.0031(4) 0.2715(2) 0.0400(16) Uani 1 1 d . U . . .
C1_4 C 0.8403(4) 0.0138(7) 0.2776(4) 0.051(3) Uani 1 1 d . U . . .
C2_4 C 0.7936(4) 0.0199(7) 0.2653(4) 0.052(3) Uani 1 1 d . U . . .
C3_4 C 0.7617(4) 0.0195(9) 0.2248(4) 0.059(3) Uani 1 1 d . U . . .
C4_4 C 0.7192(4) 0.0178(7) 0.2172(4) 0.052(3) Uani 1 1 d . U . . .
H4_4 H 0.697218 0.015404 0.188808 0.063 Uiso 1 1 calc R U . . .
C5_4 C 0.7086(3) 0.0197(6) 0.2505(4) 0.041(2) Uani 1 1 d . U . . .
C6_4 C 0.7410(4) 0.0292(8) 0.2917(4) 0.059(3) Uani 1 1 d . U . . .
C7_4 C 0.7830(4) 0.0272(8) 0.2981(4) 0.059(3) Uani 1 1 d . U . . .
H7_4 H 0.805375 0.031104 0.326314 0.071 Uiso 1 1 calc R U . . .
C8_4 C 0.6634(4) 0.0098(6) 0.2407(4) 0.041(2) Uani 1 1 d . U . . .
C9_4 C 0.7682(5) 0.0170(13) 0.1845(5) 0.101(6) Uani 1 1 d . U . . .
H9A_4 H 0.740408 0.017140 0.159223 0.151 Uiso 1 1 calc R U . . .
H9B_4 H 0.784572 0.062678 0.183985 0.151 Uiso 1 1 calc R U . . .
H9C_4 H 0.783794 -0.030294 0.184775 0.151 Uiso 1 1 calc R U . . .
C10_4 C 0.7335(5) 0.0465(13) 0.3290(5) 0.096(6) Uani 1 1 d . U . . .
H10A_4 H 0.702827 0.046085 0.320193 0.144 Uiso 1 1 calc R U . . .
H10B_4 H 0.747581 0.006923 0.350976 0.144 Uiso 1 1 calc R U . . .
H10C_4 H 0.745211 0.097783 0.340460 0.144 Uiso 1 1 calc R U . . .
O1_5 O 0.8925(3) 0.1387(5) 0.2233(2) 0.0488(19) Uani 1 1 d . U . . .
O2_5 O 0.9329(2) 0.2273(4) 0.2719(2) 0.0443(17) Uani 1 1 d . U . . .
O3_5 O 0.7979(2) 0.5149(5) 0.1362(2) 0.0474(18) Uani 1 1 d . U . . .
O4_5 O 0.7572(2) 0.4217(5) 0.0919(2) 0.0424(17) Uani 1 1 d . U . . .
C1_5 C 0.9012(4) 0.2076(7) 0.2373(4) 0.045(2) Uani 1 1 d . U . . .
C2A_5 C 0.8707(9) 0.2694(17) 0.2061(7) 0.040(3) Uani 0.582(14) 1 d G U P B 1
C3A_5 C 0.8773(9) 0.3455(19) 0.2208(8) 0.054(3) Uani 0.582(14) 1 d G U P B 1
C4A_5 C 0.8513(10) 0.4047(14) 0.1954(10) 0.051(3) Uani 0.582(14) 1 d G U P B 1
H4A_5 H 0.855822 0.456777 0.205538 0.062 Uiso 0.582(14) 1 calc R U P B 1
C5A_5 C 0.8188(10) 0.3878(12) 0.1553(10) 0.043(3) Uani 0.582(14) 1 d G U P B 1
C6A_5 C 0.8122(8) 0.3117(13) 0.1405(7) 0.054(3) Uani 0.582(14) 1 d G U P B 1
C7A_5 C 0.8381(9) 0.2525(12) 0.1659(7) 0.053(3) Uani 0.582(14) 1 d G U P B 1
H7A_5 H 0.833625 0.200467 0.155790 0.063 Uiso 0.582(14) 1 calc R U P B 1
C9A_5 C 0.9105(9) 0.3813(15) 0.2653(8) 0.088(7) Uani 0.582(14) 1 d . U P B 1
H9AA_5 H 0.906416 0.437681 0.265067 0.132 Uiso 0.582(14) 1 calc R U P B 1
H9AB_5 H 0.905987 0.358011 0.288187 0.132 Uiso 0.582(14) 1 calc R U P B 1
H9AC_5 H 0.939622 0.370232 0.270082 0.132 Uiso 0.582(14) 1 calc R U P B 1
C10A_5 C 0.7805(9) 0.2661(15) 0.0988(8) 0.085(7) Uani 0.582(14) 1 d . U P B 1
H10A_5 H 0.760378 0.302770 0.078262 0.127 Uiso 0.582(14) 1 calc R U P B 1
H10B_5 H 0.796909 0.240330 0.086314 0.127 Uiso 0.582(14) 1 calc R U P B 1
H10C_5 H 0.764815 0.226994 0.106194 0.127 Uiso 0.582(14) 1 calc R U P B 1
C2B_5 C 0.8742(13) 0.273(2) 0.2121(11) 0.040(3) Uani 0.418(14) 1 d G U P B 2
C3B_5 C 0.8760(13) 0.351(3) 0.2224(11) 0.054(3) Uani 0.418(14) 1 d G U P B 2
H3B_5 H 0.897106 0.369085 0.249080 0.064 Uiso 0.418(14) 1 calc R U P B 2
C4B_5 C 0.8468(14) 0.4027(19) 0.1936(15) 0.051(3) Uani 0.418(14) 1 d G U P B 2
C5B_5 C 0.8159(13) 0.3761(18) 0.1545(14) 0.043(3) Uani 0.418(14) 1 d G U P B 2
C6B_5 C 0.8141(11) 0.2977(19) 0.1443(10) 0.054(3) Uani 0.418(14) 1 d G U P B 2
H6B_5 H 0.792945 0.279552 0.117594 0.065 Uiso 0.418(14) 1 calc R U P B 2
C7B_5 C 0.8433(12) 0.2460(17) 0.1731(10) 0.053(3) Uani 0.418(14) 1 d G U P B 2
C9B_5 C 0.8251(12) 0.172(2) 0.1459(11) 0.088(7) Uani 0.418(14) 1 d . U P B 2
H9BA_5 H 0.842038 0.126977 0.161259 0.132 Uiso 0.418(14) 1 calc R U P B 2
H9BB_5 H 0.795454 0.164840 0.140219 0.132 Uiso 0.418(14) 1 calc R U P B 2
H9BC_5 H 0.826383 0.177968 0.118966 0.132 Uiso 0.418(14) 1 calc R U P B 2
C10B_5 C 0.8584(12) 0.487(2) 0.2183(11) 0.085(7) Uani 0.418(14) 1 d . U P B 2
H10D_5 H 0.838958 0.526572 0.199865 0.127 Uiso 0.418(14) 1 calc R U P B 2
H10E_5 H 0.855318 0.482611 0.244415 0.127 Uiso 0.418(14) 1 calc R U P B 2
H10F_5 H 0.887810 0.500786 0.225541 0.127 Uiso 0.418(14) 1 calc R U P B 2
C8_5 C 0.7881(4) 0.4443(7) 0.1253(3) 0.042(2) Uani 1 1 d . U . . .
O1_6 O 0.5532(2) 0.2136(4) 0.1761(2) 0.0400(16) Uani 1 1 d . U . . .
O2_6 O 0.5787(2) 0.1250(4) 0.1475(2) 0.0384(16) Uani 1 1 d . U . . .
O3_6 O 0.6366(2) 0.4966(4) 0.0964(2) 0.0402(16) Uani 1 1 d . U . . .
O4_6 O 0.6653(2) 0.4097(4) 0.0699(2) 0.0370(16) Uani 1 1 d . U . . .
C1_6 C 0.5747(3) 0.1945(6) 0.1571(3) 0.037(2) Uani 1 1 d . U . . .
C2_6 C 0.5944(4) 0.2557(6) 0.1423(3) 0.040(2) Uani 1 1 d . U . . .
C3_6 C 0.5941(4) 0.3346(7) 0.1522(4) 0.045(2) Uani 1 1 d . U . . .
C4_6 C 0.6108(4) 0.3867(7) 0.1345(4) 0.043(2) Uani 1 1 d . U . . .
H4_6 H 0.609393 0.440531 0.139627 0.051 Uiso 1 1 calc R U . . .
C5_6 C 0.6297(4) 0.3641(6) 0.1094(3) 0.039(2) Uani 1 1 d . U . . .
C6_6 C 0.6322(4) 0.2851(7) 0.1010(4) 0.045(2) Uani 1 1 d . U . . .
C7_6 C 0.6146(4) 0.2337(7) 0.1190(4) 0.047(3) Uani 1 1 d . U . . .
H7_6 H 0.616784 0.179719 0.114763 0.057 Uiso 1 1 calc R U . . .
C8_6 C 0.6445(3) 0.4276(6) 0.0902(3) 0.032(2) Uani 1 1 d . U . . .
C9_6 C 0.5767(5) 0.3669(7) 0.1815(5) 0.064(4) Uani 1 1 d . U . . .
H9A_6 H 0.565759 0.324115 0.191976 0.095 Uiso 1 1 calc R U . . .
H9B_6 H 0.599542 0.393692 0.205544 0.095 Uiso 1 1 calc R U . . .
H9C_6 H 0.553566 0.403648 0.165626 0.095 Uiso 1 1 calc R U . . .
C10_6 C 0.6541(5) 0.2521(8) 0.0765(5) 0.068(4) Uani 1 1 d . U . . .
H10A_6 H 0.664897 0.294784 0.065746 0.102 Uiso 1 1 calc R U . . .
H10B_6 H 0.677950 0.219089 0.095274 0.102 Uiso 1 1 calc R U . . .
H10C_6 H 0.633748 0.221166 0.052597 0.102 Uiso 1 1 calc R U . . .
S1_7 S 0.47704(12) 0.0928(2) 0.33508(11) 0.0774(11) Uani 1 1 d G U . . .
F1_7 F 0.55564(16) 0.1151(5) 0.3967(2) 0.157(5) Uani 1 1 d G U . . .
F2_7 F 0.5337(3) 0.2051(4) 0.3493(3) 0.188(7) Uani 1 1 d G U . . .
F3_7 F 0.5103(3) 0.1998(4) 0.3956(2) 0.159(5) Uani 1 1 d G U . . .
O1_7 O 0.44415(16) 0.1483(3) 0.3107(2) 0.117(4) Uani 1 1 d G U . . .
O2_7 O 0.4691(2) 0.0461(3) 0.36462(18) 0.110(4) Uani 1 1 d G U . . .
O3_7 O 0.49565(19) 0.0521(4) 0.31193(19) 0.091(3) Uani 1 1 d G U . . .
C1_7 C 0.52130(17) 0.1563(3) 0.37089(17) 0.108(5) Uani 1 1 d G U . . .
S1_8 S 0.81732(12) 0.90442(19) 0.49072(12) 0.0684(10) Uani 1 1 d G U . . .
F1_8 F 0.7616(3) 0.9555(8) 0.4146(2) 0.220(7) Uani 1 1 d G U . . .
F2_8 F 0.7993(4) 1.0460(4) 0.4571(4) 0.209(7) Uani 1 1 d G U . . .
F3_8 F 0.8270(3) 0.9706(7) 0.4279(3) 0.197(7) Uani 1 1 d G U . . .
O1_8 O 0.85924(17) 0.9330(5) 0.5195(2) 0.162(7) Uani 1 1 d G U . . .
O2_8 O 0.8163(3) 0.8302(3) 0.4712(3) 0.155(6) Uani 1 1 d G U . . .
O3_8 O 0.7849(2) 0.9159(5) 0.5043(2) 0.136(6) Uani 1 1 d G U . . .
C1_8 C 0.8005(2) 0.9724(4) 0.4454(2) 0.129(5) Uani 1 1 d G U . . .
S1_9 S 0.6774(2) 0.5973(3) 0.5347(2) 0.157(3) Uani 1 1 d G U . . .
F1_9 F 0.6842(5) 0.4816(7) 0.5871(4) 0.259(9) Uani 1 1 d G U . . .
F2_9 F 0.6212(4) 0.5304(9) 0.5547(5) 0.272(9) Uani 1 1 d G U . . .
F3_9 F 0.6442(5) 0.4553(5) 0.5212(5) 0.307(11) Uani 1 1 d G U . . .
O1_9 O 0.6421(3) 0.6201(7) 0.4949(3) 0.271(11) Uani 1 1 d G U . . .
O2_9 O 0.7137(3) 0.5646(6) 0.5316(4) 0.158(6) Uani 1 1 d G U . . .
O3_9 O 0.6875(4) 0.6500(5) 0.5697(4) 0.204(8) Uani 1 1 d G U . . .
C1_9 C 0.6557(3) 0.5120(5) 0.5501(3) 0.179(7) Uani 1 1 d G U . . .
S1_10 S 1.0541(4) 0.1209(7) 0.2234(3) 0.289(6) Uani 1 1 d G U . . .
F1_10 F 1.0304(8) 0.0120(10) 0.1637(6) 0.362(12) Uani 1 1 d G U . . .
F2_10 F 0.9833(4) 0.1012(16) 0.1511(4) 0.395(14) Uani 1 1 d G U . . .
F3_10 F 1.0389(6) 0.1251(13) 0.1427(4) 0.352(12) Uani 1 1 d G U . . .
O1_10 O 1.0443(7) 0.2029(7) 0.2201(6) 0.417(17) Uani 1 1 d G U . . .
O2_10 O 1.0978(3) 0.1017(14) 0.2344(5) 0.349(13) Uani 1 1 d G U . . .
O3_10 O 1.0347(5) 0.0745(9) 0.2439(4) 0.223(9) Uani 1 1 d G U . . .
C1_10 C 1.0253(5) 0.0882(10) 0.1675(3) 0.317(10) Uani 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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 O4 73.2(3) . . ?
O1 Zr1 O2 73.3(3) . . ?
O4 Zr1 O2 92.7(3) . . ?
O1 Zr1 O2_1 80.1(3) . . ?
O4 Zr1 O2_1 152.9(3) . . ?
O2 Zr1 O2_1 84.2(3) . . ?
O1 Zr1 O1_2 80.7(3) . . ?
O4 Zr1 O1_2 85.4(3) . . ?
O2 Zr1 O1_2 153.4(3) . . ?
O2_1 Zr1 O1_2 85.6(3) . . ?
O1 Zr1 C2 154.6(4) . . ?
O4 Zr1 C2 97.7(4) . . ?
O2 Zr1 C2 131.6(4) . . ?
O2_1 Zr1 C2 104.5(4) . . ?
O1_2 Zr1 C2 74.8(4) . . ?
O1 Zr1 C3 154.0(4) . . ?
O4 Zr1 C3 128.7(4) . . ?
O2 Zr1 C3 114.2(5) . . ?
O2_1 Zr1 C3 76.2(4) . . ?
O1_2 Zr1 C3 86.9(5) . . ?
C2 Zr1 C3 31.9(5) . . ?
O1 Zr1 C5 150.3(4) . . ?
O4 Zr1 C5 94.2(4) . . ?
O2 Zr1 C5 80.7(4) . . ?
O2_1 Zr1 C5 111.7(5) . . ?
O1_2 Zr1 C5 125.9(5) . . ?
C2 Zr1 C5 51.6(5) . . ?
C3 Zr1 C5 52.3(5) . . ?
O1 Zr1 C4 150.3(5) . . ?
O4 Zr1 C4 127.5(4) . . ?
O2 Zr1 C4 83.7(4) . . ?
O2_1 Zr1 C4 79.1(4) . . ?
O1_2 Zr1 C4 118.2(5) . . ?
C2 Zr1 C4 52.9(6) . . ?
C3 Zr1 C4 31.3(5) . . ?
C5 Zr1 C4 33.4(5) . . ?
O1 Zr1 C1 151.7(4) . . ?
O4 Zr1 C1 78.5(4) . . ?
O2 Zr1 C1 107.5(4) . . ?
O2_1 Zr1 C1 128.1(4) . . ?
O1_2 Zr1 C1 98.1(5) . . ?
C2 Zr1 C1 31.6(5) . . ?
C3 Zr1 C1 52.6(5) . . ?
C5 Zr1 C1 30.7(5) . . ?
C4 Zr1 C1 53.6(5) . . ?
O1 Zr1 Zr3 36.24(18) . . ?
O4 Zr1 Zr3 37.71(19) . . ?
O2 Zr1 Zr3 86.5(2) . . ?
O2_1 Zr1 Zr3 115.2(2) . . ?
O1_2 Zr1 Zr3 75.8(2) . . ?
C2 Zr1 Zr3 127.8(4) . . ?
C3 Zr1 Zr3 158.0(4) . . ?
C5 Zr1 Zr3 129.6(4) . . ?
C4 Zr1 Zr3 161.8(4) . . ?
C1 Zr1 Zr3 115.8(4) . . ?
O1 Zr1 Zr2 36.03(19) . . ?
O4 Zr1 Zr2 86.2(2) . . ?
O2 Zr1 Zr2 37.98(19) . . ?
O2_1 Zr1 Zr2 74.8(2) . . ?
O1_2 Zr1 Zr2 115.5(2) . . ?
C2 Zr1 Zr2 169.4(4) . . ?
C3 Zr1 Zr2 141.3(4) . . ?
C5 Zr1 Zr2 118.5(4) . . ?
C4 Zr1 Zr2 117.1(4) . . ?
C1 Zr1 Zr2 141.8(4) . . ?
Zr3 Zr1 Zr2 60.21(3) . . ?
O1 Zr2 O3 73.0(3) . . ?
O1 Zr2 O2 73.3(3) . . ?
O3 Zr2 O2 92.7(3) . . ?
O1 Zr2 O1_3 79.4(3) . . ?
O3 Zr2 O1_3 84.0(3) . . ?
O2 Zr2 O1_3 152.2(3) . . ?
O1 Zr2 O1_1 80.1(3) . . ?
O3 Zr2 O1_1 152.1(3) . . ?
O2 Zr2 O1_1 86.3(3) . . ?
O1_3 Zr2 O1_1 84.1(3) . . ?
O1 Zr2 C8 154.5(4) . . ?
O3 Zr2 C8 122.4(5) . . ?
O2 Zr2 C8 121.8(5) . . ?
O1_3 Zr2 C8 82.2(5) . . ?
O1_1 Zr2 C8 80.7(5) . . ?
O1 Zr2 C9 151.7(4) . . ?
O3 Zr2 C9 89.7(5) . . ?
O2 Zr2 C9 131.1(4) . . ?
O1_3 Zr2 C9 76.6(4) . . ?
O1_1 Zr2 C9 111.8(5) . . ?
C8 Zr2 C9 32.6(5) . . ?
O1 Zr2 C7 152.9(4) . . ?
O3 Zr2 C7 130.4(4) . . ?
O2 Zr2 C7 90.0(5) . . ?
O1_3 Zr2 C7 113.1(5) . . ?
O1_1 Zr2 C7 77.5(4) . . ?
C8 Zr2 C7 31.8(5) . . ?
C9 Zr2 C7 53.8(5) . . ?
O1 Zr2 C10 151.3(4) . . ?
O3 Zr2 C10 78.8(4) . . ?
O2 Zr2 C10 103.4(5) . . ?
O1_3 Zr2 C10 102.9(5) . . ?
O1_1 Zr2 C10 128.5(4) . . ?
C8 Zr2 C10 51.0(5) . . ?
C9 Zr2 C10 29.8(5) . . ?
C7 Zr2 C10 52.5(5) . . ?
O1 Zr2 C6 151.3(4) . . ?
O3 Zr2 C6 100.7(4) . . ?
O2 Zr2 C6 79.2(4) . . ?
O1_3 Zr2 C6 128.5(4) . . ?
O1_1 Zr2 C6 106.4(4) . . ?
C8 Zr2 C6 51.8(5) . . ?
C9 Zr2 C6 52.5(5) . . ?
C7 Zr2 C6 31.7(5) . . ?
C10 Zr2 C6 32.2(5) . . ?
O1 Zr2 Zr1 35.77(17) . . ?
O3 Zr2 Zr1 86.0(2) . . ?
O2 Zr2 Zr1 38.2(2) . . ?
O1_3 Zr2 Zr1 114.0(2) . . ?
O1_1 Zr2 Zr1 76.1(2) . . ?
C8 Zr2 Zr1 149.7(5) . . ?
C9 Zr2 Zr1 168.0(4) . . ?
C7 Zr2 Zr1 122.3(4) . . ?
C10 Zr2 Zr1 138.2(4) . . ?
C6 Zr2 Zr1 117.4(4) . . ?
O1 Zr2 Zr3 35.93(18) . . ?
O3 Zr2 Zr3 37.7(2) . . ?
O2 Zr2 Zr3 86.2(2) . . ?
O1_3 Zr2 Zr3 74.35(19) . . ?
O1_1 Zr2 Zr3 114.6(2) . . ?
C8 Zr2 Zr3 150.0(5) . . ?
C9 Zr2 Zr3 121.2(4) . . ?
C7 Zr2 Zr3 167.0(4) . . ?
C10 Zr2 Zr3 116.4(4) . . ?
C6 Zr2 Zr3 135.3(4) . . ?
Zr1 Zr2 Zr3 59.68(3) . . ?
O1 Zr3 O4 73.3(3) . . ?
O1 Zr3 O3 72.5(3) . . ?
O4 Zr3 O3 92.7(3) . . ?
O1 Zr3 O2_2 80.6(3) . . ?
O4 Zr3 O2_2 84.5(3) . . ?
O3 Zr3 O2_2 152.6(3) . . ?
O1 Zr3 O2_3 80.3(3) . . ?
O4 Zr3 O2_3 152.8(3) . . ?
O3 Zr3 O2_3 84.9(3) . . ?
O2_2 Zr3 O2_3 85.3(3) . . ?
O1 Zr3 C13 151.2(4) . . ?
O4 Zr3 C13 124.6(4) . . ?
O3 Zr3 C13 83.4(4) . . ?
O2_2 Zr3 C13 120.5(5) . . ?
O2_3 Zr3 C13 82.1(4) . . ?
O1 Zr3 C12 149.1(4) . . ?
O4 Zr3 C12 92.4(4) . . ?
O3 Zr3 C12 81.3(4) . . ?
O2_2 Zr3 C12 126.0(4) . . ?
O2_3 Zr3 C12 113.9(4) . . ?
C13 Zr3 C12 32.3(5) . . ?
O1 Zr3 C14 154.5(4) . . ?
O4 Zr3 C14 128.9(4) . . ?
O3 Zr3 C14 113.7(5) . . ?
O2_2 Zr3 C14 88.6(5) . . ?
O2_3 Zr3 C14 75.9(4) . . ?
C13 Zr3 C14 32.0(5) . . ?
C12 Zr3 C14 53.0(5) . . ?
O1 Zr3 C11 150.9(4) . . ?
O4 Zr3 C11 77.6(4) . . ?
O3 Zr3 C11 108.9(4) . . ?
O2_2 Zr3 C11 97.2(4) . . ?
O2_3 Zr3 C11 128.7(4) . . ?
C13 Zr3 C11 52.5(5) . . ?
C12 Zr3 C11 30.9(5) . . ?
C14 Zr3 C11 53.1(5) . . ?
O1 Zr3 C15 156.0(5) . . ?
O4 Zr3 C15 98.1(4) . . ?
O3 Zr3 C15 131.1(4) . . ?
O2_2 Zr3 C15 76.2(5) . . ?
O2_3 Zr3 C15 103.8(4) . . ?
C13 Zr3 C15 51.6(6) . . ?
C12 Zr3 C15 50.9(5) . . ?
C14 Zr3 C15 31.7(5) . . ?
C11 Zr3 C15 31.0(5) . . ?
O1 Zr3 Zr1 36.07(18) . . ?
O4 Zr3 Zr1 37.9(2) . . ?
O3 Zr3 Zr1 85.9(2) . . ?
O2_2 Zr3 Zr1 75.2(2) . . ?
O2_3 Zr3 Zr1 114.98(19) . . ?
C13 Zr3 Zr1 158.9(4) . . ?
C12 Zr3 Zr1 127.9(3) . . ?
C14 Zr3 Zr1 159.0(4) . . ?
C11 Zr3 Zr1 115.1(4) . . ?
C15 Zr3 Zr1 128.8(4) . . ?
O1 Zr3 Zr2 36.02(19) . . ?
O4 Zr3 Zr2 86.2(2) . . ?
O3 Zr3 Zr2 37.12(19) . . ?
O2_2 Zr3 Zr2 115.5(2) . . ?
O2_3 Zr3 Zr2 75.61(19) . . ?
C13 Zr3 Zr2 116.9(4) . . ?
C12 Zr3 Zr2 118.1(3) . . ?
C14 Zr3 Zr2 140.6(4) . . ?
C11 Zr3 Zr2 141.9(4) . . ?
C15 Zr3 Zr2 168.0(4) . . ?
Zr1 Zr3 Zr2 60.11(3) . . ?
O5 Zr4 O6 73.1(3) . . ?
O5 Zr4 O8 72.7(3) . . ?
O6 Zr4 O8 92.8(3) . . ?
O5 Zr4 O1_5 80.7(3) . . ?
O6 Zr4 O1_5 153.3(3) . . ?
O8 Zr4 O1_5 84.4(3) . . ?
O5 Zr4 O2_4 80.2(3) . . ?
O6 Zr4 O2_4 85.8(3) . . ?
O8 Zr4 O2_4 152.0(3) . . ?
O1_5 Zr4 O2_4 84.5(3) . . ?
O5 Zr4 C18 153.6(4) . . ?
O6 Zr4 C18 124.4(4) . . ?
O8 Zr4 C18 121.0(4) . . ?
O1_5 Zr4 C18 78.6(4) . . ?
O2_4 Zr4 C18 81.6(4) . . ?
O5 Zr4 C16 150.6(4) . . ?
O6 Zr4 C16 100.5(5) . . ?
O8 Zr4 C16 79.1(5) . . ?
O1_5 Zr4 C16 105.1(5) . . ?
O2_4 Zr4 C16 128.7(5) . . ?
C18 Zr4 C16 52.8(5) . . ?
O5 Zr4 C17 152.0(4) . . ?
O6 Zr4 C17 130.3(4) . . ?
O8 Zr4 C17 89.1(4) . . ?
O1_5 Zr4 C17 76.4(4) . . ?
O2_4 Zr4 C17 113.0(4) . . ?
C18 Zr4 C17 32.1(5) . . ?
C16 Zr4 C17 31.6(5) . . ?
O5 Zr4 C20 151.6(4) . . ?
O6 Zr4 C20 79.2(5) . . ?
O8 Zr4 C20 103.1(5) . . ?
O1_5 Zr4 C20 127.4(5) . . ?
O2_4 Zr4 C20 104.1(5) . . ?
C18 Zr4 C20 52.6(5) . . ?
C16 Zr4 C20 31.5(5) . . ?
C17 Zr4 C20 52.2(6) . . ?
O5 Zr4 C19 152.1(5) . . ?
O6 Zr4 C19 91.1(4) . . ?
O8 Zr4 C19 132.3(5) . . ?
O1_5 Zr4 C19 110.4(4) . . ?
O2_4 Zr4 C19 75.7(5) . . ?
C18 Zr4 C19 33.3(5) . . ?
C16 Zr4 C19 53.4(6) . . ?
C17 Zr4 C19 54.0(6) . . ?
C20 Zr4 C19 31.8(5) . . ?
O5 Zr4 Zr5 36.08(18) . . ?
O6 Zr4 Zr5 37.7(2) . . ?
O8 Zr4 Zr5 86.1(2) . . ?
O1_5 Zr4 Zr5 115.6(2) . . ?
O2_4 Zr4 Zr5 75.8(2) . . ?
C18 Zr4 Zr5 151.5(4) . . ?
C16 Zr4 Zr5 134.9(4) . . ?
C17 Zr4 Zr5 166.5(4) . . ?
C20 Zr4 Zr5 116.9(4) . . ?
C19 Zr4 Zr5 122.2(4) . . ?
O5 Zr4 Zr6 35.46(17) . . ?
O6 Zr4 Zr6 86.5(2) . . ?
O8 Zr4 Zr6 38.00(19) . . ?
O1_5 Zr4 Zr6 74.9(2) . . ?
O2_4 Zr4 Zr6 114.1(2) . . ?
C18 Zr4 Zr6 147.4(4) . . ?
C16 Zr4 Zr6 117.1(4) . . ?
C17 Zr4 Zr6 121.1(4) . . ?
C20 Zr4 Zr6 138.0(4) . . ?
C19 Zr4 Zr6 169.7(4) . . ?
Zr5 Zr4 Zr6 60.07(3) . . ?
O5 Zr5 O6 72.8(3) . . ?
O5 Zr5 O7 72.9(3) . . ?
O6 Zr5 O7 93.7(3) . . ?
O5 Zr5 O1_4 80.1(3) . . ?
O6 Zr5 O1_4 84.6(3) . . ?
O7 Zr5 O1_4 152.1(3) . . ?
O5 Zr5 O4_2 80.9(3) . . ?
O6 Zr5 O4_2 152.7(3) . . ?
O7 Zr5 O4_2 85.4(3) . . ?
O1_4 Zr5 O4_2 83.7(3) . . ?
O5 Zr5 C25 150.1(5) . . ?
O6 Zr5 C25 79.8(5) . . ?
O7 Zr5 C25 97.6(5) . . ?
O1_4 Zr5 C25 109.5(5) . . ?
O4_2 Zr5 C25 127.4(5) . . ?
O5 Zr5 C23 153.8(5) . . ?
O6 Zr5 C23 132.0(5) . . ?
O7 Zr5 C23 94.4(5) . . ?
O1_4 Zr5 C23 107.4(5) . . ?
O4_2 Zr5 C23 75.2(5) . . ?
C25 Zr5 C23 52.3(6) . . ?
O5 Zr5 C22 154.7(4) . . ?
O6 Zr5 C22 116.5(5) . . ?
O7 Zr5 C22 126.8(5) . . ?
O1_4 Zr5 C22 77.7(5) . . ?
O4_2 Zr5 C22 84.8(5) . . ?
C25 Zr5 C22 51.8(6) . . ?
C23 Zr5 C22 32.7(6) . . ?
O5 Zr5 C21 152.1(5) . . ?
O6 Zr5 C21 86.5(5) . . ?
O7 Zr5 C21 128.4(5) . . ?
O1_4 Zr5 C21 79.4(5) . . ?
O4_2 Zr5 C21 115.3(5) . . ?
C25 Zr5 C21 31.7(5) . . ?
C23 Zr5 C21 52.5(6) . . ?
C22 Zr5 C21 30.6(6) . . ?
O5 Zr5 C24 150.8(5) . . ?
O6 Zr5 C24 104.3(5) . . ?
O7 Zr5 C24 78.5(5) . . ?
O1_4 Zr5 C24 129.0(5) . . ?
O4_2 Zr5 C24 102.3(5) . . ?
C25 Zr5 C24 30.3(5) . . ?
C23 Zr5 C24 32.8(6) . . ?
C22 Zr5 C24 53.1(6) . . ?
C21 Zr5 C24 51.9(6) . . ?
O5 Zr5 Zr4 35.71(18) . . ?
O6 Zr5 Zr4 37.8(2) . . ?
O7 Zr5 Zr4 86.6(2) . . ?
O1_4 Zr5 Zr4 75.0(2) . . ?
O4_2 Zr5 Zr4 115.0(2) . . ?
C25 Zr5 Zr4 117.5(5) . . ?
C23 Zr5 Zr4 169.8(4) . . ?
C22 Zr5 Zr4 143.7(5) . . ?
C21 Zr5 Zr4 119.5(5) . . ?
C24 Zr5 Zr4 138.4(5) . . ?
O5 Zr5 Zr6 35.62(17) . . ?
O6 Zr5 Zr6 86.6(2) . . ?
O7 Zr5 Zr6 37.9(2) . . ?
O1_4 Zr5 Zr6 114.3(2) . . ?
O4_2 Zr5 Zr6 75.9(2) . . ?
C25 Zr5 Zr6 132.5(4) . . ?
C23 Zr5 Zr6 125.4(4) . . ?
C22 Zr5 Zr6 155.6(5) . . ?
C21 Zr5 Zr6 164.0(4) . . ?
C24 Zr5 Zr6 116.4(4) . . ?
Zr4 Zr5 Zr6 60.06(3) . . ?
O5 Zr6 O7 73.2(3) . . ?
O5 Zr6 O8 72.6(3) . . ?
O7 Zr6 O8 92.6(3) . . ?
O5 Zr6 O3_2 80.7(3) . . ?
O7 Zr6 O3_2 83.9(3) . . ?
O8 Zr6 O3_2 153.0(3) . . ?
O5 Zr6 O2_5 80.7(3) . . ?
O7 Zr6 O2_5 153.0(3) . . ?
O8 Zr6 O2_5 86.1(3) . . ?
O3_2 Zr6 O2_5 85.1(3) . . ?
O5 Zr6 C26 154.5(5) . . ?
O7 Zr6 C26 121.7(5) . . ?
O8 Zr6 C26 122.9(5) . . ?
O3_2 Zr6 C26 80.6(5) . . ?
O2_5 Zr6 C26 80.5(5) . . ?
O5 Zr6 C30 152.9(4) . . ?
O7 Zr6 C30 130.8(5) . . ?
O8 Zr6 C30 91.5(5) . . ?
O3_2 Zr6 C30 111.1(5) . . ?
O2_5 Zr6 C30 76.2(4) . . ?
C26 Zr6 C30 31.5(5) . . ?
O5 Zr6 C29 150.3(5) . . ?
O7 Zr6 C29 101.2(5) . . ?
O8 Zr6 C29 78.7(5) . . ?
O3_2 Zr6 C29 128.3(5) . . ?
O2_5 Zr6 C29 105.0(5) . . ?
C26 Zr6 C29 52.8(6) . . ?
C30 Zr6 C29 32.5(5) . . ?
O5 Zr6 C27 152.9(5) . . ?
O7 Zr6 C27 90.4(5) . . ?
O8 Zr6 C27 130.9(5) . . ?
O3_2 Zr6 C27 76.1(5) . . ?
O2_5 Zr6 C27 110.8(5) . . ?
C26 Zr6 C27 31.3(5) . . ?
C30 Zr6 C27 52.3(6) . . ?
C29 Zr6 C27 52.7(6) . . ?
O5 Zr6 C28 150.9(5) . . ?
O7 Zr6 C28 78.7(5) . . ?
O8 Zr6 C28 101.8(5) . . ?
O3_2 Zr6 C28 103.7(5) . . ?
O2_5 Zr6 C28 128.0(5) . . ?
C26 Zr6 C28 51.9(6) . . ?
C30 Zr6 C28 52.5(6) . . ?
C29 Zr6 C28 31.8(5) . . ?
C27 Zr6 C28 31.5(5) . . ?
O5 Zr6 Zr4 35.40(18) . . ?
O7 Zr6 Zr4 86.4(2) . . ?
O8 Zr6 Zr4 38.0(2) . . ?
O3_2 Zr6 Zr4 115.0(2) . . ?
O2_5 Zr6 Zr4 76.0(2) . . ?
C26 Zr6 Zr4 150.2(4) . . ?
C30 Zr6 Zr4 122.9(4) . . ?
C29 Zr6 Zr4 116.7(4) . . ?
C27 Zr6 Zr4 168.1(4) . . ?
C28 Zr6 Zr4 136.7(4) . . ?
O5 Zr6 Zr5 35.93(18) . . ?
O7 Zr6 Zr5 37.9(2) . . ?
O8 Zr6 Zr5 85.9(2) . . ?
O3_2 Zr6 Zr5 74.9(2) . . ?
O2_5 Zr6 Zr5 115.2(2) . . ?
C26 Zr6 Zr5 149.2(4) . . ?
C30 Zr6 Zr5 168.0(4) . . ?
C29 Zr6 Zr5 135.7(4) . . ?
C27 Zr6 Zr5 122.2(4) . . ?
C28 Zr6 Zr5 116.6(4) . . ?
Zr4 Zr6 Zr5 59.86(3) . . ?
O9 Zr7 O10 73.2(3) . . ?
O9 Zr7 O12 72.4(3) . . ?
O10 Zr7 O12 93.9(3) . . ?
O9 Zr7 O3_4 80.4(3) . . ?
O10 Zr7 O3_4 152.5(3) . . ?
O12 Zr7 O3_4 85.0(3) . . ?
O9 Zr7 O2_6 81.0(3) . . ?
O10 Zr7 O2_6 85.4(3) . . ?
O12 Zr7 O2_6 152.3(3) . . ?
O3_4 Zr7 O2_6 83.2(3) . . ?
O9 Zr7 C33 154.0(5) . . ?
O10 Zr7 C33 91.9(5) . . ?
O12 Zr7 C33 131.1(5) . . ?
O3_4 Zr7 C33 109.4(5) . . ?
O2_6 Zr7 C33 76.6(5) . . ?
O9 Zr7 C32 156.2(4) . . ?
O10 Zr7 C32 123.6(5) . . ?
O12 Zr7 C32 118.7(5) . . ?
O3_4 Zr7 C32 79.8(4) . . ?
O2_6 Zr7 C32 83.6(5) . . ?
C33 Zr7 C32 31.8(5) . . ?
O9 Zr7 C35 149.7(4) . . ?
O10 Zr7 C35 97.2(5) . . ?
O12 Zr7 C35 79.9(4) . . ?
O3_4 Zr7 C35 109.5(5) . . ?
O2_6 Zr7 C35 127.7(4) . . ?
C33 Zr7 C35 51.2(6) . . ?
C32 Zr7 C35 51.7(6) . . ?
O9 Zr7 C34 150.1(4) . . ?
O10 Zr7 C34 77.4(4) . . ?
O12 Zr7 C34 105.0(5) . . ?
O3_4 Zr7 C34 129.5(4) . . ?
O2_6 Zr7 C34 101.9(5) . . ?
C33 Zr7 C34 30.5(5) . . ?
C32 Zr7 C34 51.6(6) . . ?
C35 Zr7 C34 31.2(5) . . ?
O9 Zr7 C31 152.4(4) . . ?
O10 Zr7 C31 128.1(5) . . ?
O12 Zr7 C31 87.3(5) . . ?
O3_4 Zr7 C31 79.3(5) . . ?
O2_6 Zr7 C31 114.8(5) . . ?
C33 Zr7 C31 52.6(6) . . ?
C32 Zr7 C31 31.7(6) . . ?
C35 Zr7 C31 32.0(5) . . ?
C34 Zr7 C31 52.6(6) . . ?
O9 Zr7 Zr8 35.73(18) . . ?
O10 Zr7 Zr8 38.19(18) . . ?
O12 Zr7 Zr8 86.7(2) . . ?
O3_4 Zr7 Zr8 114.45(19) . . ?
O2_6 Zr7 Zr8 75.68(18) . . ?
C33 Zr7 Zr8 123.8(5) . . ?
C32 Zr7 Zr8 152.7(5) . . ?
C35 Zr7 Zr8 132.4(4) . . ?
C34 Zr7 Zr8 115.5(4) . . ?
C31 Zr7 Zr8 164.4(4) . . ?
O9 Zr7 Zr9 35.28(18) . . ?
O10 Zr7 Zr9 86.69(18) . . ?
O12 Zr7 Zr9 37.75(19) . . ?
O3_4 Zr7 Zr9 75.66(19) . . ?
O2_6 Zr7 Zr9 114.71(19) . . ?
C33 Zr7 Zr9 168.5(4) . . ?
C32 Zr7 Zr9 146.9(5) . . ?
C35 Zr7 Zr9 117.5(4) . . ?
C34 Zr7 Zr9 138.6(4) . . ?
C31 Zr7 Zr9 120.3(4) . . ?
Zr8 Zr7 Zr9 59.96(3) . . ?
O9 Zr8 O11 72.5(3) . . ?
O9 Zr8 O10 72.7(3) . . ?
O11 Zr8 O10 93.3(3) . . ?
O9 Zr8 O1_6 80.2(3) . . ?
O11 Zr8 O1_6 151.9(3) . . ?
O10 Zr8 O1_6 84.6(3) . . ?
O9 Zr8 O4_1 81.1(3) . . ?
O11 Zr8 O4_1 84.6(3) . . ?
O10 Zr8 O4_1 153.0(3) . . ?
O1_6 Zr8 O4_1 84.9(3) . . ?
O9 Zr8 C40 153.7(4) . . ?
O11 Zr8 C40 118.4(4) . . ?
O10 Zr8 C40 126.7(4) . . ?
O1_6 Zr8 C40 84.1(4) . . ?
O4_1 Zr8 C40 76.7(4) . . ?
O9 Zr8 C39 151.7(4) . . ?
O11 Zr8 C39 87.3(4) . . ?
O10 Zr8 C39 129.3(4) . . ?
O1_6 Zr8 C39 115.6(4) . . ?
O4_1 Zr8 C39 77.5(4) . . ?
C40 Zr8 C39 31.7(4) . . ?
O9 Zr8 C36 153.1(3) . . ?
O11 Zr8 C36 133.0(4) . . ?
O10 Zr8 C36 94.5(4) . . ?
O1_6 Zr8 C36 75.0(4) . . ?
O4_1 Zr8 C36 106.6(4) . . ?
C40 Zr8 C36 32.4(4) . . ?
C39 Zr8 C36 53.2(4) . . ?
O9 Zr8 C38 150.1(4) . . ?
O11 Zr8 C38 79.9(4) . . ?
O10 Zr8 C38 98.0(4) . . ?
O1_6 Zr8 C38 128.1(4) . . ?
O4_1 Zr8 C38 108.0(4) . . ?
C40 Zr8 C38 53.1(5) . . ?
C39 Zr8 C38 32.4(4) . . ?
C36 Zr8 C38 53.1(5) . . ?
O9 Zr8 C37 151.3(4) . . ?
O11 Zr8 C37 105.6(4) . . ?
O10 Zr8 C37 78.9(4) . . ?
O1_6 Zr8 C37 101.5(4) . . ?
O4_1 Zr8 C37 127.6(4) . . ?
C40 Zr8 C37 52.9(5) . . ?
C39 Zr8 C37 52.6(5) . . ?
C36 Zr8 C37 32.2(4) . . ?
C38 Zr8 C37 31.3(4) . . ?
O9 Zr8 Zr7 35.62(18) . . ?
O11 Zr8 Zr7 86.4(2) . . ?
O10 Zr8 Zr7 37.85(18) . . ?
O1_6 Zr8 Zr7 74.83(19) . . ?
O4_1 Zr8 Zr7 115.2(2) . . ?
C40 Zr8 Zr7 154.2(3) . . ?
C39 Zr8 Zr7 165.1(3) . . ?
C36 Zr8 Zr7 124.9(3) . . ?
C38 Zr8 Zr7 132.9(3) . . ?
C37 Zr8 Zr7 116.6(3) . . ?
O9 Zr8 Zr9 35.56(17) . . ?
O11 Zr8 Zr9 37.7(2) . . ?
O10 Zr8 Zr9 86.68(19) . . ?
O1_6 Zr8 Zr9 114.2(2) . . ?
O4_1 Zr8 Zr9 75.18(19) . . ?
C40 Zr8 Zr9 144.5(3) . . ?
C39 Zr8 Zr9 119.6(3) . . ?
C36 Zr8 Zr9 170.7(3) . . ?
C38 Zr8 Zr9 117.6(4) . . ?
C37 Zr8 Zr9 140.0(4) . . ?
Zr7 Zr8 Zr9 60.24(3) . . ?
O9 Zr9 O11 72.7(3) . . ?
O9 Zr9 O12 72.5(3) . . ?
O11 Zr9 O12 93.5(3) . . ?
O9 Zr9 O4_4 79.6(3) . . ?
O11 Zr9 O4_4 151.7(3) . . ?
O12 Zr9 O4_4 84.0(3) . . ?
O9 Zr9 O3_1 81.2(3) . . ?
O11 Zr9 O3_1 85.0(3) . . ?
O12 Zr9 O3_1 152.8(3) . . ?
O4_4 Zr9 O3_1 84.7(3) . . ?
O9 Zr9 C44 154.1(3) . . ?
O11 Zr9 C44 119.2(4) . . ?
O12 Zr9 C44 125.7(4) . . ?
O4_4 Zr9 C44 83.9(4) . . ?
O3_1 Zr9 C44 77.4(3) . . ?
O9 Zr9 C43 151.5(4) . . ?
O11 Zr9 C43 87.8(4) . . ?
O12 Zr9 C43 130.7(3) . . ?
O4_4 Zr9 C43 115.1(4) . . ?
O3_1 Zr9 C43 76.5(3) . . ?
C44 Zr9 C43 31.7(4) . . ?
O9 Zr9 C41 151.1(3) . . ?
O11 Zr9 C41 105.2(4) . . ?
O12 Zr9 C41 78.9(3) . . ?
O4_4 Zr9 C41 102.0(4) . . ?
O3_1 Zr9 C41 127.7(3) . . ?
C44 Zr9 C41 52.5(4) . . ?
C43 Zr9 C41 53.5(4) . . ?
O9 Zr9 C42 150.4(4) . . ?
O11 Zr9 C42 79.5(4) . . ?
O12 Zr9 C42 99.7(3) . . ?
O4_4 Zr9 C42 128.8(4) . . ?
O3_1 Zr9 C42 106.6(3) . . ?
C44 Zr9 C42 52.4(4) . . ?
C43 Zr9 C42 32.2(4) . . ?
C41 Zr9 C42 32.4(4) . . ?
O9 Zr9 C45 153.7(4) . . ?
O11 Zr9 C45 132.0(4) . . ?
O12 Zr9 C45 94.5(4) . . ?
O4_4 Zr9 C45 76.3(4) . . ?
O3_1 Zr9 C45 106.7(3) . . ?
C44 Zr9 C45 31.2(4) . . ?
C43 Zr9 C45 52.6(5) . . ?
C41 Zr9 C45 31.8(4) . . ?
C42 Zr9 C45 52.6(4) . . ?
O9 Zr9 Zr8 35.62(18) . . ?
O11 Zr9 Zr8 37.93(19) . . ?
O12 Zr9 Zr8 86.7(2) . . ?
O4_4 Zr9 Zr8 113.77(19) . . ?
O3_1 Zr9 Zr8 75.44(19) . . ?
C44 Zr9 Zr8 145.7(3) . . ?
C43 Zr9 Zr8 119.9(3) . . ?
C41 Zr9 Zr8 139.7(3) . . ?
C42 Zr9 Zr8 117.4(3) . . ?
C45 Zr9 Zr8 170.0(3) . . ?
O9 Zr9 Zr7 35.24(18) . . ?
O11 Zr9 Zr7 86.11(19) . . ?
O12 Zr9 Zr7 37.9(2) . . ?
O4_4 Zr9 Zr7 74.6(2) . . ?
O3_1 Zr9 Zr7 114.99(18) . . ?
C44 Zr9 Zr7 153.5(3) . . ?
C43 Zr9 Zr7 166.4(3) . . ?
C41 Zr9 Zr7 116.8(3) . . ?
C42 Zr9 Zr7 134.3(3) . . ?
C45 Zr9 Zr7 125.6(3) . . ?
Zr8 Zr9 Zr7 59.80(3) . . ?
O13 Zr10 O16 73.3(3) . . ?
O13 Zr10 O14 73.4(3) . . ?
O16 Zr10 O14 92.7(3) . . ?
O13 Zr10 O4_5 80.4(3) . . ?
O16 Zr10 O4_5 153.3(3) . . ?
O14 Zr10 O4_5 83.9(3) . . ?
O13 Zr10 O4_6 80.8(2) . . ?
O16 Zr10 O4_6 85.7(3) . . ?
O14 Zr10 O4_6 153.5(3) . . ?
O4_5 Zr10 O4_6 85.7(3) . . ?
O13 Zr10 C49 151.7(4) . . ?
O16 Zr10 C49 127.0(4) . . ?
O14 Zr10 C49 85.0(4) . . ?
O4_5 Zr10 C49 79.2(4) . . ?
O4_6 Zr10 C49 116.9(4) . . ?
O13 Zr10 C50 148.6(4) . . ?
O16 Zr10 C50 96.2(4) . . ?
O14 Zr10 C50 77.7(4) . . ?
O4_5 Zr10 C50 108.8(4) . . ?
O4_6 Zr10 C50 128.8(4) . . ?
C49 Zr10 C50 31.6(4) . . ?
O13 Zr10 C48 154.6(4) . . ?
O16 Zr10 C48 126.3(4) . . ?
O14 Zr10 C48 116.8(4) . . ?
O4_5 Zr10 C48 77.9(4) . . ?
O4_6 Zr10 C48 84.6(4) . . ?
C49 Zr10 C48 32.4(4) . . ?
C50 Zr10 C48 53.5(5) . . ?
O13 Zr10 C46 151.7(4) . . ?
O16 Zr10 C46 78.6(4) . . ?
O14 Zr10 C46 105.1(4) . . ?
O4_5 Zr10 C46 127.9(4) . . ?
O4_6 Zr10 C46 100.5(3) . . ?
C49 Zr10 C46 51.6(5) . . ?
C50 Zr10 C46 32.1(4) . . ?
C48 Zr10 C46 51.9(4) . . ?
O13 Zr10 C47 154.7(3) . . ?
O16 Zr10 C47 95.1(4) . . ?
O14 Zr10 C47 130.5(3) . . ?
O4_5 Zr10 C47 107.2(4) . . ?
O4_6 Zr10 C47 75.9(3) . . ?
C49 Zr10 C47 52.2(4) . . ?
C50 Zr10 C47 52.9(4) . . ?
C48 Zr10 C47 31.4(4) . . ?
C46 Zr10 C47 30.9(4) . . ?
O13 Zr10 Zr12 36.21(18) . . ?
O16 Zr10 Zr12 37.90(18) . . ?
O14 Zr10 Zr12 86.9(2) . . ?
O4_5 Zr10 Zr12 115.40(19) . . ?
O4_6 Zr10 Zr12 75.67(19) . . ?
C49 Zr10 Zr12 162.4(3) . . ?
C50 Zr10 Zr12 131.1(4) . . ?
C48 Zr10 Zr12 154.8(3) . . ?
C46 Zr10 Zr12 116.3(3) . . ?
C47 Zr10 Zr12 125.9(3) . . ?
O13 Zr10 Zr11 36.01(17) . . ?
O16 Zr10 Zr11 85.98(19) . . ?
O14 Zr10 Zr11 38.03(19) . . ?
O4_5 Zr10 Zr11 75.1(2) . . ?
O4_6 Zr10 Zr11 115.55(18) . . ?
C49 Zr10 Zr11 118.6(3) . . ?
C50 Zr10 Zr11 115.7(3) . . ?
C48 Zr10 Zr11 144.5(3) . . ?
C46 Zr10 Zr11 139.5(3) . . ?
C47 Zr10 Zr11 168.5(3) . . ?
Zr12 Zr10 Zr11 60.23(3) . . ?
O13 Zr11 O15 73.3(3) . . ?
O13 Zr11 O14 73.8(3) . . ?
O15 Zr11 O14 92.7(3) . . ?
O13 Zr11 O4_3 79.4(3) . . ?
O15 Zr11 O4_3 86.3(3) . . ?
O14 Zr11 O4_3 152.2(3) . . ?
O13 Zr11 O3_5 80.5(3) . . ?
O15 Zr11 O3_5 153.3(3) . . ?
O14 Zr11 O3_5 84.7(3) . . ?
O4_3 Zr11 O3_5 83.9(3) . . ?
O13 Zr11 C51 152.6(5) . . ?
O15 Zr11 C51 124.0(5) . . ?
O14 Zr11 C51 83.6(4) . . ?
O4_3 Zr11 C51 119.6(4) . . ?
O3_5 Zr11 C51 82.2(5) . . ?
O13 Zr11 C52 154.8(5) . . ?
O15 Zr11 C52 127.2(6) . . ?
O14 Zr11 C52 114.8(5) . . ?
O4_3 Zr11 C52 87.0(4) . . ?
O3_5 Zr11 C52 77.0(5) . . ?
C51 Zr11 C52 32.6(5) . . ?
O13 Zr11 C55 150.0(4) . . ?
O15 Zr11 C55 92.4(5) . . ?
O14 Zr11 C55 80.8(4) . . ?
O4_3 Zr11 C55 126.9(4) . . ?
O3_5 Zr11 C55 113.3(5) . . ?
C51 Zr11 C55 31.7(5) . . ?
C52 Zr11 C55 52.9(6) . . ?
O13 Zr11 C53 154.6(4) . . ?
O15 Zr11 C53 96.0(5) . . ?
O14 Zr11 C53 130.7(4) . . ?
O4_3 Zr11 C53 76.9(4) . . ?
O3_5 Zr11 C53 105.8(6) . . ?
C51 Zr11 C53 51.8(6) . . ?
C52 Zr11 C53 31.9(6) . . ?
C55 Zr11 C53 50.4(5) . . ?
O13 Zr11 C54 150.3(5) . . ?
O15 Zr11 C54 77.1(5) . . ?
O14 Zr11 C54 108.0(5) . . ?
O4_3 Zr11 C54 98.8(5) . . ?
O3_5 Zr11 C54 129.0(5) . . ?
C51 Zr11 C54 52.1(6) . . ?
C52 Zr11 C54 52.5(7) . . ?
C55 Zr11 C54 30.9(5) . . ?
C53 Zr11 C54 30.0(5) . . ?
O13 Zr11 Zr10 36.34(18) . . ?
O15 Zr11 Zr10 86.0(2) . . ?
O14 Zr11 Zr10 38.08(19) . . ?
O4_3 Zr11 Zr10 114.30(19) . . ?
O3_5 Zr11 Zr10 75.6(2) . . ?
C51 Zr11 Zr10 118.2(4) . . ?
C52 Zr11 Zr10 142.8(5) . . ?
C55 Zr11 Zr10 118.5(4) . . ?
C53 Zr11 Zr10 168.7(4) . . ?
C54 Zr11 Zr10 141.7(4) . . ?
O13 Zr11 Zr12 35.69(18) . . ?
O15 Zr11 Zr12 38.3(2) . . ?
O14 Zr11 Zr12 86.5(2) . . ?
O4_3 Zr11 Zr12 75.64(19) . . ?
O3_5 Zr11 Zr12 115.1(2) . . ?
C51 Zr11 Zr12 159.2(4) . . ?
C52 Zr11 Zr12 157.1(5) . . ?
C55 Zr11 Zr12 128.4(4) . . ?
C53 Zr11 Zr12 127.1(5) . . ?
C54 Zr11 Zr12 114.9(5) . . ?
Zr10 Zr11 Zr12 59.75(3) . . ?
O13 Zr12 O16 73.6(3) . . ?
O13 Zr12 O15 72.8(3) . . ?
O16 Zr12 O15 91.6(3) . . ?
O13 Zr12 O3_6 80.4(3) . . ?
O16 Zr12 O3_6 85.3(3) . . ?
O15 Zr12 O3_6 152.8(3) . . ?
O13 Zr12 O3_3 78.8(3) . . ?
O16 Zr12 O3_3 151.9(3) . . ?
O15 Zr12 O3_3 85.0(3) . . ?
O3_6 Zr12 O3_3 85.2(3) . . ?
O13 Zr12 C58 151.0(4) . . ?
O16 Zr12 C58 87.7(4) . . ?
O15 Zr12 C58 86.1(4) . . ?
O3_6 Zr12 C58 120.7(5) . . ?
O3_3 Zr12 C58 119.7(4) . . ?
O13 Zr12 C59 151.9(4) . . ?
O16 Zr12 C59 79.6(4) . . ?
O15 Zr12 C59 116.7(5) . . ?
O3_6 Zr12 C59 89.4(5) . . ?
O3_3 Zr12 C59 126.6(4) . . ?
C58 Zr12 C59 31.7(5) . . ?
O13 Zr12 C57 152.0(4) . . ?
O16 Zr12 C57 119.3(4) . . ?
O15 Zr12 C57 81.7(5) . . ?
O3_6 Zr12 C57 123.2(5) . . ?
O3_3 Zr12 C57 87.8(4) . . ?
C58 Zr12 C57 31.9(5) . . ?
C59 Zr12 C57 52.4(5) . . ?
O13 Zr12 C60 154.2(4) . . ?
O16 Zr12 C60 104.6(5) . . ?
O15 Zr12 C60 132.8(4) . . ?
O3_6 Zr12 C60 73.8(4) . . ?
O3_3 Zr12 C60 98.0(5) . . ?
C58 Zr12 C60 51.5(5) . . ?
C59 Zr12 C60 30.9(5) . . ?
C57 Zr12 C60 51.6(6) . . ?
O13 Zr12 C56 155.0(4) . . ?
O16 Zr12 C56 130.5(4) . . ?
O15 Zr12 C56 108.7(5) . . ?
O3_6 Zr12 C56 93.6(5) . . ?
O3_3 Zr12 C56 76.5(4) . . ?
C58 Zr12 C56 51.0(5) . . ?
C59 Zr12 C56 50.9(5) . . ?
C57 Zr12 C56 30.6(5) . . ?
C60 Zr12 C56 30.6(5) . . ?
O13 Zr12 Zr10 36.55(17) . . ?
O16 Zr12 Zr10 37.82(19) . . ?
O15 Zr12 Zr10 85.9(2) . . ?
O3_6 Zr12 Zr10 75.13(19) . . ?
O3_3 Zr12 Zr10 114.1(2) . . ?
C58 Zr12 Zr10 124.5(4) . . ?
C59 Zr12 Zr10 115.5(4) . . ?
C57 Zr12 Zr10 153.7(4) . . ?
C60 Zr12 Zr10 132.6(4) . . ?
C56 Zr12 Zr10 163.2(4) . . ?
O13 Zr12 Zr11 35.69(17) . . ?
O16 Zr12 Zr11 85.7(2) . . ?
O15 Zr12 Zr11 37.8(2) . . ?
O3_6 Zr12 Zr11 115.0(2) . . ?
O3_3 Zr12 Zr11 74.5(2) . . ?
C58 Zr12 Zr11 123.0(4) . . ?
C59 Zr12 Zr11 150.4(4) . . ?
C57 Zr12 Zr11 117.0(4) . . ?
C60 Zr12 Zr11 167.3(4) . . ?
C56 Zr12 Zr11 136.8(4) . . ?
Zr10 Zr12 Zr11 60.02(3) . . ?
Zr1 O1 Zr3 107.7(3) . . ?
Zr1 O1 Zr2 108.2(3) . . ?
Zr3 O1 Zr2 108.1(3) . . ?
Zr2 O2 Zr1 103.8(3) . . ?
Zr2 O2 H2O 128.1 . . ?
Zr1 O2 H2O 128.1 . . ?
Zr2 O3 Zr3 105.2(3) . . ?
Zr2 O3 H3O 127.4 . . ?
Zr3 O3 H3O 127.4 . . ?
Zr3 O4 Zr1 104.4(3) . . ?
Zr3 O4 H4O 127.8 . . ?
Zr1 O4 H4O 127.8 . . ?
Zr4 O5 Zr6 109.1(3) . . ?
Zr4 O5 Zr5 108.2(3) . . ?
Zr6 O5 Zr5 108.4(3) . . ?
Zr5 O6 Zr4 104.5(3) . . ?
Zr5 O6 H6O 127.7 . . ?
Zr4 O6 H6O 127.7 . . ?
Zr5 O7 Zr6 104.2(3) . . ?
Zr5 O7 H7O 127.9 . . ?
Zr6 O7 H7O 127.9 . . ?
Zr4 O8 Zr6 104.0(3) . . ?
Zr4 O8 H8O 128.0 . . ?
Zr6 O8 H8O 128.0 . . ?
Zr7 O9 Zr9 109.5(3) . . ?
Zr7 O9 Zr8 108.7(3) . . ?
Zr9 O9 Zr8 108.8(3) . . ?
Zr7 O10 Zr8 104.0(3) . . ?
Zr7 O10 H10O 128.0 . . ?
Zr8 O10 H10O 128.0 . . ?
Zr9 O11 Zr8 104.3(3) . . ?
Zr9 O11 H11O 127.8 . . ?
Zr8 O11 H11O 127.8 . . ?
Zr9 O12 Zr7 104.3(3) . . ?
Zr9 O12 H12O 127.8 . . ?
Zr7 O12 H12O 127.8 . . ?
Zr12 O13 Zr11 108.6(3) . . ?
Zr12 O13 Zr10 107.2(3) . . ?
Zr11 O13 Zr10 107.6(3) . . ?
Zr11 O14 Zr10 103.9(3) . . ?
Zr11 O14 H14O 128.1 . . ?
Zr10 O14 H14O 128.1 . . ?
Zr11 O15 Zr12 104.0(3) . . ?
Zr11 O15 H15O 128.0 . . ?
Zr12 O15 H15O 128.0 . . ?
Zr10 O16 Zr12 104.3(3) . . ?
Zr10 O16 H16O 127.9 . . ?
Zr12 O16 H16O 127.9 . . ?
C5 C1 C2 107.1(16) . . ?
C5 C1 Zr1 73.9(8) . . ?
C2 C1 Zr1 72.5(8) . . ?
C5 C1 H1 126.4 . . ?
C2 C1 H1 126.4 . . ?
Zr1 C1 H1 119.1 . . ?
C3 C2 C1 109.0(16) . . ?
C3 C2 Zr1 74.5(8) . . ?
C1 C2 Zr1 75.9(8) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Zr1 C2 H2 116.1 . . ?
C2 C3 C4 110.0(15) . . ?
C2 C3 Zr1 73.6(8) . . ?
C4 C3 Zr1 75.4(8) . . ?
C2 C3 H3 125.0 . . ?
C4 C3 H3 125.0 . . ?
Zr1 C3 H3 117.8 . . ?
C3 C4 C5 103.9(16) . . ?
C3 C4 Zr1 73.3(8) . . ?
C5 C4 Zr1 72.8(8) . . ?
C3 C4 H4 128.1 . . ?
C5 C4 H4 128.1 . . ?
Zr1 C4 H4 118.2 . . ?
C1 C5 C4 110.0(15) . . ?
C1 C5 Zr1 75.4(8) . . ?
C4 C5 Zr1 73.8(7) . . ?
C1 C5 H5 125.0 . . ?
C4 C5 H5 125.0 . . ?
Zr1 C5 H5 117.6 . . ?
C7 C6 C10 106.4(15) . . ?
C7 C6 Zr2 73.2(8) . . ?
C10 C6 Zr2 73.2(8) . . ?
C7 C6 H6 126.8 . . ?
C10 C6 H6 126.8 . . ?
Zr2 C6 H6 118.8 . . ?
C8 C7 C6 106.3(15) . . ?
C8 C7 Zr2 73.8(9) . . ?
C6 C7 Zr2 75.1(8) . . ?
C8 C7 H7 126.9 . . ?
C6 C7 H7 126.9 . . ?
Zr2 C7 H7 116.5 . . ?
C7 C8 C9 109.5(16) . . ?
C7 C8 Zr2 74.4(9) . . ?
C9 C8 Zr2 74.0(9) . . ?
C7 C8 H8 125.2 . . ?
C9 C8 H8 125.2 . . ?
Zr2 C8 H8 118.1 . . ?
C10 C9 C8 106.0(16) . . ?
C10 C9 Zr2 75.3(9) . . ?
C8 C9 Zr2 73.3(9) . . ?
C10 C9 H9 127.0 . . ?
C8 C9 H9 127.0 . . ?
Zr2 C9 H9 116.7 . . ?
C9 C10 C6 111.7(16) . . ?
C9 C10 Zr2 74.9(9) . . ?
C6 C10 Zr2 74.6(8) . . ?
C9 C10 H10 124.1 . . ?
C6 C10 H10 124.1 . . ?
Zr2 C10 H10 118.0 . . ?
C12 C11 C15 106.8(15) . . ?
C12 C11 Zr3 73.1(8) . . ?
C15 C11 Zr3 75.0(8) . . ?
C12 C11 H11 126.6 . . ?
C15 C11 H11 126.6 . . ?
Zr3 C11 H11 117.5 . . ?
C11 C12 C13 109.5(15) . . ?
C11 C12 Zr3 76.0(8) . . ?
C13 C12 Zr3 74.0(8) . . ?
C11 C12 H12 125.3 . . ?
C13 C12 H12 125.3 . . ?
Zr3 C12 H12 116.6 . . ?
C14 C13 C12 107.6(15) . . ?
C14 C13 Zr3 74.4(8) . . ?
C12 C13 Zr3 73.8(8) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
Zr3 C13 H13 117.7 . . ?
C13 C14 C15 105.3(14) . . ?
C13 C14 Zr3 73.6(8) . . ?
C15 C14 Zr3 75.5(8) . . ?
C13 C14 H14 127.3 . . ?
C15 C14 H14 127.3 . . ?
Zr3 C14 H14 116.0 . . ?
C11 C15 C14 110.7(16) . . ?
C11 C15 Zr3 74.0(8) . . ?
C14 C15 Zr3 72.7(8) . . ?
C11 C15 H15 124.7 . . ?
C14 C15 H15 124.7 . . ?
Zr3 C15 H15 120.2 . . ?
C20 C16 C17 108.1(16) . . ?
C20 C16 Zr4 74.5(9) . . ?
C17 C16 Zr4 74.1(8) . . ?
C20 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
Zr4 C16 H16 117.4 . . ?
C16 C17 C18 108.3(16) . . ?
C16 C17 Zr4 74.3(9) . . ?
C18 C17 Zr4 73.7(8) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Zr4 C17 H17 118.1 . . ?
C17 C18 C19 108.1(15) . . ?
C17 C18 Zr4 74.2(8) . . ?
C19 C18 Zr4 74.0(8) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Zr4 C18 H18 117.8 . . ?
C20 C19 C18 104.4(16) . . ?
C20 C19 Zr4 74.1(8) . . ?
C18 C19 Zr4 72.8(8) . . ?
C20 C19 H19 127.8 . . ?
C18 C19 H19 127.8 . . ?
Zr4 C19 H19 117.7 . . ?
C16 C20 C19 111.0(16) . . ?
C16 C20 Zr4 74.0(8) . . ?
C19 C20 Zr4 74.1(8) . . ?
C16 C20 H20 124.5 . . ?
C19 C20 H20 124.5 . . ?
Zr4 C20 H20 119.0 . . ?
C22 C21 C25 107.8(18) . . ?
C22 C21 Zr5 74.2(10) . . ?
C25 C21 Zr5 72.6(9) . . ?
C22 C21 H21 126.1 . . ?
C25 C21 H21 126.1 . . ?
Zr5 C21 H21 119.1 . . ?
C21 C22 C23 108.3(18) . . ?
C21 C22 Zr5 75.2(10) . . ?
C23 C22 Zr5 73.0(9) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Zr5 C22 H22 117.9 . . ?
C24 C23 C22 105.3(18) . . ?
C24 C23 Zr5 74.4(10) . . ?
C22 C23 Zr5 74.3(10) . . ?
C24 C23 H23 127.3 . . ?
C22 C23 H23 127.3 . . ?
Zr5 C23 H23 116.4 . . ?
C25 C24 C23 107.2(18) . . ?
C25 C24 Zr5 73.4(10) . . ?
C23 C24 Zr5 72.7(9) . . ?
C25 C24 H24 126.4 . . ?
C23 C24 H24 126.4 . . ?
Zr5 C24 H24 119.4 . . ?
C24 C25 C21 111.1(19) . . ?
C24 C25 Zr5 76.3(10) . . ?
C21 C25 Zr5 75.8(9) . . ?
C24 C25 H25 124.4 . . ?
C21 C25 H25 124.4 . . ?
Zr5 C25 H25 115.3 . . ?
C27 C26 C30 109.6(19) . . ?
C27 C26 Zr6 75.4(9) . . ?
C30 C26 Zr6 74.4(9) . . ?
C27 C26 H26 125.2 . . ?
C30 C26 H26 125.2 . . ?
Zr6 C26 H26 116.9 . . ?
C26 C27 C28 107.7(18) . . ?
C26 C27 Zr6 73.3(9) . . ?
C28 C27 Zr6 74.6(9) . . ?
C26 C27 H27 126.1 . . ?
C28 C27 H27 126.1 . . ?
Zr6 C27 H27 118.0 . . ?
C27 C28 C29 108.8(17) . . ?
C27 C28 Zr6 74.0(8) . . ?
C29 C28 Zr6 73.6(8) . . ?
C27 C28 H28 125.6 . . ?
C29 C28 H28 125.6 . . ?
Zr6 C28 H28 118.7 . . ?
C28 C29 C30 106.2(17) . . ?
C28 C29 Zr6 74.7(8) . . ?
C30 C29 Zr6 73.2(8) . . ?
C28 C29 H29 126.9 . . ?
C30 C29 H29 126.9 . . ?
Zr6 C29 H29 117.5 . . ?
C26 C30 C29 107.7(17) . . ?
C26 C30 Zr6 74.1(9) . . ?
C29 C30 Zr6 74.3(8) . . ?
C26 C30 H30 126.2 . . ?
C29 C30 H30 126.2 . . ?
Zr6 C30 H30 117.5 . . ?
C35 C31 C32 104.7(17) . . ?
C35 C31 Zr7 73.6(8) . . ?
C32 C31 Zr7 72.9(8) . . ?
C35 C31 H31 127.7 . . ?
C32 C31 H31 127.7 . . ?
Zr7 C31 H31 118.1 . . ?
C33 C32 C31 108.9(17) . . ?
C33 C32 Zr7 73.8(9) . . ?
C31 C32 Zr7 75.4(9) . . ?
C33 C32 H32 125.6 . . ?
C31 C32 H32 125.6 . . ?
Zr7 C32 H32 117.1 . . ?
C34 C33 C32 109.2(19) . . ?
C34 C33 Zr7 76.5(9) . . ?
C32 C33 Zr7 74.4(9) . . ?
C34 C33 H33 125.4 . . ?
C32 C33 H33 125.4 . . ?
Zr7 C33 H33 115.7 . . ?
C33 C34 C35 108.0(18) . . ?
C33 C34 Zr7 73.0(9) . . ?
C35 C34 Zr7 73.9(8) . . ?
C33 C34 H34 126.0 . . ?
C35 C34 H34 126.0 . . ?
Zr7 C34 H34 119.0 . . ?
C31 C35 C34 109.3(17) . . ?
C31 C35 Zr7 74.4(8) . . ?
C34 C35 Zr7 74.9(9) . . ?
C31 C35 H35 125.4 . . ?
C34 C35 H35 125.4 . . ?
Zr7 C35 H35 117.2 . . ?
C40 C36 C37 106.8(13) . . ?
C40 C36 Zr8 73.4(7) . . ?
C37 C36 Zr8 75.3(8) . . ?
C40 C36 H36 126.6 . . ?
C37 C36 H36 126.6 . . ?
Zr8 C36 H36 116.9 . . ?
C38 C37 C36 108.6(13) . . ?
C38 C37 Zr8 73.6(8) . . ?
C36 C37 Zr8 72.4(7) . . ?
C38 C37 H37 125.7 . . ?
C36 C37 H37 125.7 . . ?
Zr8 C37 H37 120.1 . . ?
C37 C38 C39 107.7(14) . . ?
C37 C38 Zr8 75.1(7) . . ?
C39 C38 Zr8 72.9(7) . . ?
C37 C38 H38 126.2 . . ?
C39 C38 H38 126.2 . . ?
Zr8 C38 H38 117.9 . . ?
C40 C39 C38 108.4(13) . . ?
C40 C39 Zr8 74.0(7) . . ?
C38 C39 Zr8 74.8(7) . . ?
C40 C39 H39 125.8 . . ?
C38 C39 H39 125.8 . . ?
Zr8 C39 H39 117.4 . . ?
C39 C40 C36 108.5(13) . . ?
C39 C40 Zr8 74.3(8) . . ?
C36 C40 Zr8 74.2(7) . . ?
C39 C40 H40 125.8 . . ?
C36 C40 H40 125.8 . . ?
Zr8 C40 H40 117.7 . . ?
C45 C41 C42 106.7(11) . . ?
C45 C41 Zr9 74.4(6) . . ?
C42 C41 Zr9 73.7(6) . . ?
C45 C41 H41 126.7 . . ?
C42 C41 H41 126.7 . . ?
Zr9 C41 H41 117.4 . . ?
C43 C42 C41 107.9(12) . . ?
C43 C42 Zr9 73.4(7) . . ?
C41 C42 Zr9 73.9(6) . . ?
C43 C42 H42 126.1 . . ?
C41 C42 H42 126.1 . . ?
Zr9 C42 H42 118.5 . . ?
C44 C43 C42 106.9(12) . . ?
C44 C43 Zr9 74.0(7) . . ?
C42 C43 Zr9 74.4(7) . . ?
C44 C43 H43 126.6 . . ?
C42 C43 H43 126.6 . . ?
Zr9 C43 H43 117.2 . . ?
C45 C44 C43 110.0(12) . . ?
C45 C44 Zr9 75.4(7) . . ?
C43 C44 Zr9 74.3(7) . . ?
C45 C44 H44 125.0 . . ?
C43 C44 H44 125.0 . . ?
Zr9 C44 H44 117.1 . . ?
C44 C45 C41 108.6(13) . . ?
C44 C45 Zr9 73.4(7) . . ?
C41 C45 Zr9 73.8(7) . . ?
C44 C45 H45 125.7 . . ?
C41 C45 H45 125.7 . . ?
Zr9 C45 H45 118.9 . . ?
C47 C46 C50 109.9(13) . . ?
C47 C46 Zr10 75.0(7) . . ?
C50 C46 Zr10 72.5(7) . . ?
C47 C46 H46 125.0 . . ?
C50 C46 H46 125.0 . . ?
Zr10 C46 H46 119.2 . . ?
C46 C47 C48 108.2(13) . . ?
C46 C47 Zr10 74.1(7) . . ?
C48 C47 Zr10 72.9(7) . . ?
C46 C47 H47 125.9 . . ?
C48 C47 H47 125.9 . . ?
Zr10 C47 H47 118.9 . . ?
C47 C48 C49 106.4(13) . . ?
C47 C48 Zr10 75.7(7) . . ?
C49 C48 Zr10 72.8(7) . . ?
C47 C48 H48 126.8 . . ?
C49 C48 H48 126.8 . . ?
Zr10 C48 H48 116.9 . . ?
C50 C49 C48 110.0(13) . . ?
C50 C49 Zr10 74.7(8) . . ?
C48 C49 Zr10 74.7(7) . . ?
C50 C49 H49 125.0 . . ?
C48 C49 H49 125.0 . . ?
Zr10 C49 H49 117.3 . . ?
C49 C50 C46 105.5(13) . . ?
C49 C50 Zr10 73.7(7) . . ?
C46 C50 Zr10 75.4(7) . . ?
C49 C50 H50 127.3 . . ?
C46 C50 H50 127.3 . . ?
Zr10 C50 H50 116.1 . . ?
C55 C51 C52 107.4(18) . . ?
C55 C51 Zr11 74.9(9) . . ?
C52 C51 Zr11 74.1(9) . . ?
C55 C51 H51 126.3 . . ?
C52 C51 H51 126.3 . . ?
Zr11 C51 H51 116.9 . . ?
C53 C52 C51 104.0(18) . . ?
C53 C52 Zr11 75.0(9) . . ?
C51 C52 Zr11 73.3(9) . . ?
C53 C52 H52 128.0 . . ?
C51 C52 H52 128.0 . . ?
Zr11 C52 H52 116.3 . . ?
C54 C53 C52 111.5(18) . . ?
C54 C53 Zr11 75.2(9) . . ?
C52 C53 Zr11 73.1(9) . . ?
C54 C53 H53 124.3 . . ?
C52 C53 H53 124.3 . . ?
Zr11 C53 H53 119.1 . . ?
C53 C54 C55 108(2) . . ?
C53 C54 Zr11 74.8(10) . . ?
C55 C54 Zr11 73.8(9) . . ?
C53 C54 H54 126.0 . . ?
C55 C54 H54 126.0 . . ?
Zr11 C54 H54 117.4 . . ?
C54 C55 C51 109.1(18) . . ?
C54 C55 Zr11 75.3(9) . . ?
C51 C55 Zr11 73.4(9) . . ?
C54 C55 H55 125.5 . . ?
C51 C55 H55 125.5 . . ?
Zr11 C55 H55 117.7 . . ?
C60 C56 C57 109.9(16) . . ?
C60 C56 Zr12 73.6(9) . . ?
C57 C56 Zr12 73.4(9) . . ?
C60 C56 H56 125.0 . . ?
C57 C56 H56 125.0 . . ?
Zr12 C56 H56 119.6 . . ?
C56 C57 C58 105.8(16) . . ?
C56 C57 Zr12 75.9(9) . . ?
C58 C57 Zr12 72.1(8) . . ?
C56 C57 H57 127.1 . . ?
C58 C57 H57 127.1 . . ?
Zr12 C57 H57 117.2 . . ?
C59 C58 C57 108.6(15) . . ?
C59 C58 Zr12 75.2(8) . . ?
C57 C58 Zr12 76.0(8) . . ?
C59 C58 H58 125.7 . . ?
C57 C58 H58 125.7 . . ?
Zr12 C58 H58 115.2 . . ?
C60 C59 C58 107.4(16) . . ?
C60 C59 Zr12 75.7(9) . . ?
C58 C59 Zr12 73.1(8) . . ?
C60 C59 H59 126.3 . . ?
C58 C59 H59 126.3 . . ?
Zr12 C59 H59 117.0 . . ?
C56 C60 C59 108.2(16) . . ?
C56 C60 Zr12 75.8(9) . . ?
C59 C60 Zr12 73.4(9) . . ?
C56 C60 H60 125.9 . . ?
C59 C60 H60 125.9 . . ?
Zr12 C60 H60 117.0 . . ?
C1_1 O1_1 Zr2 129.8(7) . . ?
C1_1 O2_1 Zr1 133.5(7) . . ?
C8_1 O3_1 Zr9 132.6(7) . . ?
C8_1 O4_1 Zr8 133.4(7) . . ?
O1_1 C1_1 O2_1 124.8(10) . . ?
O1_1 C1_1 C2_1 118.8(10) . . ?
O2_1 C1_1 C2_1 116.4(10) . . ?
C7_1 C2_1 C3_1 120.3(10) . . ?
C7_1 C2_1 C1_1 115.3(10) . . ?
C3_1 C2_1 C1_1 124.5(10) . . ?
C2_1 C3_1 C4_1 116.6(10) . . ?
C2_1 C3_1 C9_1 125.3(10) . . ?
C4_1 C3_1 C9_1 118.0(10) . . ?
C5_1 C4_1 C3_1 121.7(10) . . ?
C5_1 C4_1 H4_1 119.1 . . ?
C3_1 C4_1 H4_1 119.1 . . ?
C6_1 C5_1 C4_1 120.7(10) . . ?
C6_1 C5_1 C8_1 124.4(10) . . ?
C4_1 C5_1 C8_1 114.8(9) . . ?
C5_1 C6_1 C7_1 117.9(10) . . ?
C5_1 C6_1 C10_1 125.8(10) . . ?
C7_1 C6_1 C10_1 115.9(10) . . ?
C2_1 C7_1 C6_1 122.5(11) . . ?
C2_1 C7_1 H7_1 118.7 . . ?
C6_1 C7_1 H7_1 118.7 . . ?
O4_1 C8_1 O3_1 122.6(10) . . ?
O4_1 C8_1 C5_1 119.1(10) . . ?
O3_1 C8_1 C5_1 118.2(10) . . ?
C3_1 C9_1 H9A_1 109.5 . . ?
C3_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C3_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C6_1 C10_1 H10A_1 109.5 . . ?
C6_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C6_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C1_2 O1_2 Zr1 131.3(8) . . ?
C1_2 O2_2 Zr3 132.4(8) . . ?
C8_2 O3_2 Zr6 133.9(8) . . ?
C8_2 O4_2 Zr5 130.3(8) . . ?
O2_2 C1_2 O1_2 124.5(11) . . ?
O2_2 C1_2 C2B_2 118.9(17) . . ?
O1_2 C1_2 C2B_2 116.4(17) . . ?
O2_2 C1_2 C2A_2 114.2(16) . . ?
O1_2 C1_2 C2A_2 121.0(16) . . ?
C3A_2 C2A_2 C7A_2 120.0 . . ?
C3A_2 C2A_2 C1_2 126.9(19) . . ?
C7A_2 C2A_2 C1_2 112.9(18) . . ?
C2A_2 C3A_2 C4A_2 120.0 . . ?
C2A_2 C3A_2 C9A_2 124.8(19) . . ?
C4A_2 C3A_2 C9A_2 115.2(19) . . ?
C3A_2 C4A_2 C5A_2 120.0 . . ?
C3A_2 C4A_2 H4A_2 120.0 . . ?
C5A_2 C4A_2 H4A_2 120.0 . . ?
C6A_2 C5A_2 C4A_2 120.0 . . ?
C6A_2 C5A_2 C8_2 129.8(19) . . ?
C4A_2 C5A_2 C8_2 110.2(19) . . ?
C5A_2 C6A_2 C7A_2 120.0 . . ?
C5A_2 C6A_2 C10A_2 122(2) . . ?
C7A_2 C6A_2 C10A_2 118(2) . . ?
C6A_2 C7A_2 C2A_2 120.0 . . ?
C6A_2 C7A_2 H7A_2 120.0 . . ?
C2A_2 C7A_2 H7A_2 120.0 . . ?
C3A_2 C9A_2 H9AA_2 109.5 . . ?
C3A_2 C9A_2 H9AB_2 109.5 . . ?
H9AA_2 C9A_2 H9AB_2 109.5 . . ?
C3A_2 C9A_2 H9AC_2 109.5 . . ?
H9AA_2 C9A_2 H9AC_2 109.5 . . ?
H9AB_2 C9A_2 H9AC_2 109.5 . . ?
C6A_2 C10A_2 H10A_2 109.5 . . ?
C6A_2 C10A_2 H10B_2 109.5 . . ?
H10A_2 C10A_2 H10B_2 109.5 . . ?
C6A_2 C10A_2 H10C_2 109.5 . . ?
H10A_2 C10A_2 H10C_2 109.5 . . ?
H10B_2 C10A_2 H10C_2 109.5 . . ?
C3B_2 C2B_2 C7B_2 120.0 . . ?
C3B_2 C2B_2 C1_2 113(2) . . ?
C7B_2 C2B_2 C1_2 127(2) . . ?
C4B_2 C3B_2 C2B_2 120.0 . . ?
C4B_2 C3B_2 H3B_2 120.0 . . ?
C2B_2 C3B_2 H3B_2 120.0 . . ?
C3B_2 C4B_2 C5B_2 120.0 . . ?
C3B_2 C4B_2 C10B_2 114(2) . . ?
C5B_2 C4B_2 C10B_2 126(2) . . ?
C6B_2 C5B_2 C4B_2 120.0 . . ?
C6B_2 C5B_2 C8_2 116(2) . . ?
C4B_2 C5B_2 C8_2 124(2) . . ?
C5B_2 C6B_2 C7B_2 120.0 . . ?
C5B_2 C6B_2 H6B_2 120.0 . . ?
C7B_2 C6B_2 H6B_2 120.0 . . ?
C6B_2 C7B_2 C2B_2 120.0 . . ?
C6B_2 C7B_2 C9B_2 113(2) . . ?
C2B_2 C7B_2 C9B_2 127(2) . . ?
C7B_2 C9B_2 H9BD_2 109.5 . . ?
C7B_2 C9B_2 H9BE_2 109.5 . . ?
H9BD_2 C9B_2 H9BE_2 109.5 . . ?
C7B_2 C9B_2 H9BF_2 109.5 . . ?
H9BD_2 C9B_2 H9BF_2 109.5 . . ?
H9BE_2 C9B_2 H9BF_2 109.5 . . ?
C4B_2 C10B_2 H10D_2 109.5 . . ?
C4B_2 C10B_2 H10E_2 109.5 . . ?
H10D_2 C10B_2 H10E_2 109.5 . . ?
C4B_2 C10B_2 H10F_2 109.5 . . ?
H10D_2 C10B_2 H10F_2 109.5 . . ?
H10E_2 C10B_2 H10F_2 109.5 . . ?
O3_2 C8_2 O4_2 124.6(11) . . ?
O3_2 C8_2 C5A_2 122.5(16) . . ?
O4_2 C8_2 C5A_2 112.9(15) . . ?
O3_2 C8_2 C5B_2 115.5(17) . . ?
O4_2 C8_2 C5B_2 119.9(17) . . ?
C1_3 O1_3 Zr2 134.2(7) . . ?
C1_3 O2_3 Zr3 129.6(6) . . ?
C8_3 O3_3 Zr12 132.5(7) . . ?
C8_3 O4_3 Zr11 130.5(7) . . ?
O1_3 C1_3 O2_3 123.8(10) . . ?
O1_3 C1_3 C2_3 116.4(10) . . ?
O2_3 C1_3 C2_3 119.7(9) . . ?
C7_3 C2_3 C3_3 120.3(10) . . ?
C7_3 C2_3 C1_3 116.8(10) . . ?
C3_3 C2_3 C1_3 122.9(10) . . ?
C4_3 C3_3 C2_3 116.1(11) . . ?
C4_3 C3_3 C9_3 118.4(11) . . ?
C2_3 C3_3 C9_3 125.6(11) . . ?
C3_3 C4_3 C5_3 123.7(11) . . ?
C3_3 C4_3 H4_3 118.1 . . ?
C5_3 C4_3 H4_3 118.1 . . ?
C6_3 C5_3 C4_3 119.4(10) . . ?
C6_3 C5_3 C8_3 124.1(10) . . ?
C4_3 C5_3 C8_3 116.4(9) . . ?
C5_3 C6_3 C7_3 118.3(11) . . ?
C5_3 C6_3 C10_3 126.0(11) . . ?
C7_3 C6_3 C10_3 115.6(10) . . ?
C2_3 C7_3 C6_3 121.9(10) . . ?
C2_3 C7_3 H7_3 119.1 . . ?
C6_3 C7_3 H7_3 119.1 . . ?
O3_3 C8_3 O4_3 125.6(10) . . ?
O3_3 C8_3 C5_3 118.1(10) . . ?
O4_3 C8_3 C5_3 116.2(10) . . ?
C3_3 C9_3 H9A_3 109.5 . . ?
C3_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C3_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_3 C10_3 H10A_3 109.5 . . ?
C6_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C6_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C1_4 O1_4 Zr5 131.8(8) . . ?
C1_4 O2_4 Zr4 129.9(8) . . ?
C8_4 O3_4 Zr7 130.6(7) . . ?
C8_4 O4_4 Zr9 132.9(7) . . ?
O2_4 C1_4 O1_4 125.8(11) . . ?
O2_4 C1_4 C2_4 118.7(12) . . ?
O1_4 C1_4 C2_4 115.3(12) . . ?
C3_4 C2_4 C7_4 118.6(12) . . ?
C3_4 C2_4 C1_4 124.9(13) . . ?
C7_4 C2_4 C1_4 116.5(12) . . ?
C2_4 C3_4 C4_4 120.0(13) . . ?
C2_4 C3_4 C9_4 125.0(12) . . ?
C4_4 C3_4 C9_4 114.9(12) . . ?
C5_4 C4_4 C3_4 121.2(12) . . ?
C5_4 C4_4 H4_4 119.4 . . ?
C3_4 C4_4 H4_4 119.4 . . ?
C4_4 C5_4 C6_4 118.7(11) . . ?
C4_4 C5_4 C8_4 118.6(10) . . ?
C6_4 C5_4 C8_4 122.7(11) . . ?
C7_4 C6_4 C5_4 118.0(12) . . ?
C7_4 C6_4 C10_4 117.9(12) . . ?
C5_4 C6_4 C10_4 124.0(12) . . ?
C2_4 C7_4 C6_4 122.9(12) . . ?
C2_4 C7_4 H7_4 118.6 . . ?
C6_4 C7_4 H7_4 118.6 . . ?
O4_4 C8_4 O3_4 124.4(10) . . ?
O4_4 C8_4 C5_4 118.2(10) . . ?
O3_4 C8_4 C5_4 117.3(10) . . ?
C3_4 C9_4 H9A_4 109.5 . . ?
C3_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C3_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_4 C10_4 H10A_4 109.5 . . ?
C6_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C6_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C1_5 O1_5 Zr4 132.1(8) . . ?
C1_5 O2_5 Zr6 130.7(7) . . ?
C8_5 O3_5 Zr11 130.3(7) . . ?
C8_5 O4_5 Zr10 132.2(8) . . ?
O2_5 C1_5 O1_5 125.2(11) . . ?
O2_5 C1_5 C2B_5 114.9(18) . . ?
O1_5 C1_5 C2B_5 119.9(18) . . ?
O2_5 C1_5 C2A_5 121.4(14) . . ?
O1_5 C1_5 C2A_5 113.3(14) . . ?
C3A_5 C2A_5 C7A_5 120.0 . . ?
C3A_5 C2A_5 C1_5 115.7(17) . . ?
C7A_5 C2A_5 C1_5 124.3(17) . . ?
C2A_5 C3A_5 C4A_5 120.0 . . ?
C2A_5 C3A_5 C9A_5 131(2) . . ?
C4A_5 C3A_5 C9A_5 109(2) . . ?
C5A_5 C4A_5 C3A_5 120.0 . . ?
C5A_5 C4A_5 H4A_5 120.0 . . ?
C3A_5 C4A_5 H4A_5 120.0 . . ?
C6A_5 C5A_5 C4A_5 120.0 . . ?
C6A_5 C5A_5 C8_5 114.0(18) . . ?
C4A_5 C5A_5 C8_5 126.0(18) . . ?
C7A_5 C6A_5 C5A_5 120.0 . . ?
C7A_5 C6A_5 C10A_5 102.3(15) . . ?
C5A_5 C6A_5 C10A_5 137.7(15) . . ?
C6A_5 C7A_5 C2A_5 120.0 . . ?
C6A_5 C7A_5 H7A_5 120.0 . . ?
C2A_5 C7A_5 H7A_5 120.0 . . ?
C3A_5 C9A_5 H9AA_5 109.5 . . ?
C3A_5 C9A_5 H9AB_5 109.5 . . ?
H9AA_5 C9A_5 H9AB_5 109.5 . . ?
C3A_5 C9A_5 H9AC_5 109.5 . . ?
H9AA_5 C9A_5 H9AC_5 109.5 . . ?
H9AB_5 C9A_5 H9AC_5 109.5 . . ?
C6A_5 C10A_5 H10A_5 109.5 . . ?
C6A_5 C10A_5 H10B_5 109.5 . . ?
H10A_5 C10A_5 H10B_5 109.5 . . ?
C6A_5 C10A_5 H10C_5 109.5 . . ?
H10A_5 C10A_5 H10C_5 109.5 . . ?
H10B_5 C10A_5 H10C_5 109.5 . . ?
C3B_5 C2B_5 C7B_5 120.0 . . ?
C3B_5 C2B_5 C1_5 130(2) . . ?
C7B_5 C2B_5 C1_5 110(2) . . ?
C2B_5 C3B_5 C4B_5 120.0 . . ?
C2B_5 C3B_5 H3B_5 120.0 . . ?
C4B_5 C3B_5 H3B_5 120.0 . . ?
C3B_5 C4B_5 C5B_5 120.0 . . ?
C3B_5 C4B_5 C10B_5 105(3) . . ?
C5B_5 C4B_5 C10B_5 135(3) . . ?
C6B_5 C5B_5 C4B_5 120.0 . . ?
C6B_5 C5B_5 C8_5 128(2) . . ?
C4B_5 C5B_5 C8_5 112(2) . . ?
C7B_5 C6B_5 C5B_5 120.0 . . ?
C7B_5 C6B_5 H6B_5 120.0 . . ?
C5B_5 C6B_5 H6B_5 120.0 . . ?
C6B_5 C7B_5 C2B_5 120.0 . . ?
C6B_5 C7B_5 C9B_5 96(2) . . ?
C2B_5 C7B_5 C9B_5 143(2) . . ?
C7B_5 C9B_5 H9BA_5 109.5 . . ?
C7B_5 C9B_5 H9BB_5 109.5 . . ?
H9BA_5 C9B_5 H9BB_5 109.5 . . ?
C7B_5 C9B_5 H9BC_5 109.5 . . ?
H9BA_5 C9B_5 H9BC_5 109.5 . . ?
H9BB_5 C9B_5 H9BC_5 109.5 . . ?
C4B_5 C10B_5 H10D_5 109.5 . . ?
C4B_5 C10B_5 H10E_5 109.5 . . ?
H10D_5 C10B_5 H10E_5 109.5 . . ?
C4B_5 C10B_5 H10F_5 109.5 . . ?
H10D_5 C10B_5 H10F_5 109.5 . . ?
H10E_5 C10B_5 H10F_5 109.5 . . ?
O4_5 C8_5 O3_5 125.6(10) . . ?
O4_5 C8_5 C5A_5 120.7(15) . . ?
O3_5 C8_5 C5A_5 113.7(14) . . ?
O4_5 C8_5 C5B_5 113.7(17) . . ?
O3_5 C8_5 C5B_5 120.7(17) . . ?
C1_6 O1_6 Zr8 133.2(7) . . ?
C1_6 O2_6 Zr7 130.8(6) . . ?
C8_6 O3_6 Zr12 133.5(6) . . ?
C8_6 O4_6 Zr10 131.6(7) . . ?
O1_6 C1_6 O2_6 123.5(9) . . ?
O1_6 C1_6 C2_6 119.7(10) . . ?
O2_6 C1_6 C2_6 116.6(9) . . ?
C7_6 C2_6 C3_6 119.0(10) . . ?
C7_6 C2_6 C1_6 118.4(10) . . ?
C3_6 C2_6 C1_6 122.6(10) . . ?
C4_6 C3_6 C2_6 117.6(11) . . ?
C4_6 C3_6 C9_6 117.5(11) . . ?
C2_6 C3_6 C9_6 124.9(10) . . ?
C3_6 C4_6 C5_6 122.9(11) . . ?
C3_6 C4_6 H4_6 118.6 . . ?
C5_6 C4_6 H4_6 118.6 . . ?
C4_6 C5_6 C6_6 120.0(10) . . ?
C4_6 C5_6 C8_6 117.1(10) . . ?
C6_6 C5_6 C8_6 122.8(10) . . ?
C7_6 C6_6 C5_6 115.9(10) . . ?
C7_6 C6_6 C10_6 118.5(11) . . ?
C5_6 C6_6 C10_6 125.6(10) . . ?
C2_6 C7_6 C6_6 124.4(11) . . ?
C2_6 C7_6 H7_6 117.8 . . ?
C6_6 C7_6 H7_6 117.8 . . ?
O3_6 C8_6 O4_6 123.7(9) . . ?
O3_6 C8_6 C5_6 117.1(8) . . ?
O4_6 C8_6 C5_6 119.2(9) . . ?
C3_6 C9_6 H9A_6 109.5 . . ?
C3_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C3_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C6_6 C10_6 H10A_6 109.5 . . ?
C6_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C6_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
O1_7 S1_7 O3_7 115.5 . . ?
O1_7 S1_7 O2_7 115.5 . . ?
O3_7 S1_7 O2_7 115.5 . . ?
O1_7 S1_7 C1_7 102.4 . . ?
O3_7 S1_7 C1_7 102.4 . . ?
O2_7 S1_7 C1_7 102.4 . . ?
F2_7 C1_7 F1_7 107.0 . . ?
F2_7 C1_7 F3_7 107.0 . . ?
F1_7 C1_7 F3_7 107.0 . . ?
F2_7 C1_7 S1_7 111.9 . . ?
F1_7 C1_7 S1_7 111.9 . . ?
F3_7 C1_7 S1_7 111.9 . . ?
O3_8 S1_8 O2_8 115.5 . . ?
O3_8 S1_8 O1_8 115.5 . . ?
O2_8 S1_8 O1_8 115.5 . . ?
O3_8 S1_8 C1_8 102.4 . . ?
O2_8 S1_8 C1_8 102.4 . . ?
O1_8 S1_8 C1_8 102.4 . . ?
F2_8 C1_8 F1_8 107.0 . . ?
F2_8 C1_8 F3_8 107.0 . . ?
F1_8 C1_8 F3_8 107.0 . . ?
F2_8 C1_8 S1_8 111.9 . . ?
F1_8 C1_8 S1_8 111.9 . . ?
F3_8 C1_8 S1_8 111.9 . . ?
O1_9 S1_9 O3_9 115.5 . . ?
O1_9 S1_9 O2_9 115.5 . . ?
O3_9 S1_9 O2_9 115.5 . . ?
O1_9 S1_9 C1_9 102.4 . . ?
O3_9 S1_9 C1_9 102.4 . . ?
O2_9 S1_9 C1_9 102.4 . . ?
F1_9 C1_9 F3_9 107.0 . . ?
F1_9 C1_9 F2_9 107.0 . . ?
F3_9 C1_9 F2_9 107.0 . . ?
F1_9 C1_9 S1_9 111.9 . . ?
F3_9 C1_9 S1_9 111.9 . . ?
F2_9 C1_9 S1_9 111.9 . . ?
O3_10 S1_10 O1_10 115.5 . . ?
O3_10 S1_10 O2_10 115.5 . . ?
O1_10 S1_10 O2_10 115.5 . . ?
O3_10 S1_10 C1_10 102.4 . . ?
O1_10 S1_10 C1_10 102.4 . . ?
O2_10 S1_10 C1_10 102.4 . . ?
F3_10 C1_10 F2_10 107.0 . . ?
F3_10 C1_10 F1_10 107.0 . . ?
F2_10 C1_10 F1_10 107.0 . . ?
F3_10 C1_10 S1_10 111.9 . . ?
F2_10 C1_10 S1_10 111.9 . . ?
F1_10 C1_10 S1_10 111.9 . . ?
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 2.064(6) . ?
Zr1 O4 2.118(8) . ?
Zr1 O2 2.138(7) . ?
Zr1 O2_1 2.158(8) . ?
Zr1 O1_2 2.180(8) . ?
Zr1 C2 2.502(14) . ?
Zr1 C3 2.514(13) . ?
Zr1 C5 2.526(12) . ?
Zr1 C4 2.539(13) . ?
Zr1 C1 2.544(13) . ?
Zr1 Zr3 3.3401(13) . ?
Zr1 Zr2 3.3545(13) . ?
Zr2 O1 2.077(7) . ?
Zr2 O3 2.100(7) . ?
Zr2 O2 2.126(7) . ?
Zr2 O1_3 2.170(7) . ?
Zr2 O1_1 2.202(7) . ?
Zr2 C8 2.514(15) . ?
Zr2 C9 2.523(14) . ?
Zr2 C7 2.522(14) . ?
Zr2 C10 2.528(13) . ?
Zr2 C6 2.545(13) . ?
Zr2 Zr3 3.3581(14) . ?
Zr3 O1 2.072(7) . ?
Zr3 O4 2.109(7) . ?
Zr3 O3 2.128(7) . ?
Zr3 O2_2 2.182(8) . ?
Zr3 O2_3 2.223(7) . ?
Zr3 C13 2.512(14) . ?
Zr3 C12 2.509(13) . ?
Zr3 C14 2.522(12) . ?
Zr3 C11 2.545(13) . ?
Zr3 C15 2.557(13) . ?
Zr4 O5 2.053(7) . ?
Zr4 O6 2.114(9) . ?
Zr4 O8 2.125(8) . ?
Zr4 O1_5 2.183(8) . ?
Zr4 O2_4 2.196(8) . ?
Zr4 C18 2.527(13) . ?
Zr4 C16 2.535(14) . ?
Zr4 C17 2.534(14) . ?
Zr4 C20 2.542(13) . ?
Zr4 C19 2.543(14) . ?
Zr4 Zr5 3.3406(15) . ?
Zr4 Zr6 3.3475(14) . ?
Zr5 O5 2.071(7) . ?
Zr5 O6 2.110(8) . ?
Zr5 O7 2.122(8) . ?
Zr5 O1_4 2.169(8) . ?
Zr5 O4_2 2.190(8) . ?
Zr5 C25 2.514(14) . ?
Zr5 C23 2.526(16) . ?
Zr5 C22 2.542(15) . ?
Zr5 C21 2.555(16) . ?
Zr5 C24 2.549(15) . ?
Zr5 Zr6 3.3478(14) . ?
Zr6 O5 2.055(6) . ?
Zr6 O7 2.122(8) . ?
Zr6 O8 2.124(7) . ?
Zr6 O3_2 2.179(8) . ?
Zr6 O2_5 2.182(8) . ?
Zr6 C26 2.507(14) . ?
Zr6 C30 2.512(14) . ?
Zr6 C29 2.526(13) . ?
Zr6 C27 2.532(14) . ?
Zr6 C28 2.540(14) . ?
Zr7 O9 2.059(6) . ?
Zr7 O10 2.118(7) . ?
Zr7 O12 2.133(7) . ?
Zr7 O3_4 2.182(7) . ?
Zr7 O2_6 2.206(7) . ?
Zr7 C33 2.497(14) . ?
Zr7 C32 2.504(13) . ?
Zr7 C35 2.526(13) . ?
Zr7 C34 2.539(14) . ?
Zr7 C31 2.536(14) . ?
Zr7 Zr8 3.3494(12) . ?
Zr7 Zr9 3.3644(12) . ?
Zr8 O9 2.064(7) . ?
Zr8 O11 2.128(7) . ?
Zr8 O10 2.134(7) . ?
Zr8 O1_6 2.184(7) . ?
Zr8 O4_1 2.200(7) . ?
Zr8 C40 2.506(12) . ?
Zr8 C39 2.510(12) . ?
Zr8 C36 2.516(12) . ?
Zr8 C38 2.534(12) . ?
Zr8 C37 2.554(13) . ?
Zr8 Zr9 3.3549(12) . ?
Zr9 O9 2.061(6) . ?
Zr9 O11 2.119(7) . ?
Zr9 O12 2.126(7) . ?
Zr9 O4_4 2.168(7) . ?
Zr9 O3_1 2.193(7) . ?
Zr9 C44 2.525(12) . ?
Zr9 C43 2.529(12) . ?
Zr9 C41 2.543(10) . ?
Zr9 C42 2.540(11) . ?
Zr9 C45 2.550(12) . ?
Zr10 O13 2.083(6) . ?
Zr10 O16 2.113(7) . ?
Zr10 O14 2.128(7) . ?
Zr10 O4_5 2.180(7) . ?
Zr10 O4_6 2.195(7) . ?
Zr10 C49 2.518(12) . ?
Zr10 C50 2.531(12) . ?
Zr10 C48 2.543(12) . ?
Zr10 C46 2.567(11) . ?
Zr10 C47 2.577(12) . ?
Zr10 Zr12 3.3400(12) . ?
Zr10 Zr11 3.3490(12) . ?
Zr11 O13 2.066(6) . ?
Zr11 O15 2.118(8) . ?
Zr11 O14 2.126(7) . ?
Zr11 O4_3 2.188(7) . ?
Zr11 O3_5 2.194(8) . ?
Zr11 C51 2.505(15) . ?
Zr11 C52 2.515(14) . ?
Zr11 C55 2.524(13) . ?
Zr11 C53 2.539(13) . ?
Zr11 C54 2.543(15) . ?
Zr11 Zr12 3.3563(13) . ?
Zr12 O13 2.066(7) . ?
Zr12 O16 2.117(7) . ?
Zr12 O15 2.142(7) . ?
Zr12 O3_6 2.179(7) . ?
Zr12 O3_3 2.192(7) . ?
Zr12 C58 2.492(12) . ?
Zr12 C59 2.518(14) . ?
Zr12 C57 2.542(14) . ?
Zr12 C60 2.547(14) . ?
Zr12 C56 2.573(14) . ?
O2 H2O 0.9500 . ?
O3 H3O 0.9500 . ?
O4 H4O 0.9500 . ?
O6 H6O 0.9500 . ?
O7 H7O 0.9500 . ?
O8 H8O 0.9500 . ?
O10 H10O 0.9500 . ?
O11 H11O 0.9500 . ?
O12 H12O 0.9500 . ?
O14 H14O 0.9500 . ?
O15 H15O 0.9500 . ?
O16 H16O 0.9500 . ?
C1 C5 1.34(2) . ?
C1 C2 1.38(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.45(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.39(2) . ?
C6 C10 1.41(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.38(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.42(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.30(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.35(2) . ?
C11 C15 1.36(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.39(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.38(2) . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.40(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.45(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.39(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.35(3) . ?
C21 C25 1.38(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.43(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.43(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.32(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.36(2) . ?
C26 C30 1.36(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.38(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.41(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C35 1.40(2) . ?
C31 C32 1.38(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.32(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.401(18) . ?
C36 C37 1.407(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.41(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(19) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C45 1.395(17) . ?
C41 C42 1.417(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.406(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(18) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.371(18) . ?
C46 C50 1.408(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.413(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.37(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C55 1.37(2) . ?
C51 C52 1.41(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.39(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.32(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.35(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.35(2) . ?
C56 C57 1.35(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.38(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.37(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.35(2) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
O1_1 C1_1 1.273(13) . ?
O2_1 C1_1 1.278(13) . ?
O3_1 C8_1 1.294(13) . ?
O4_1 C8_1 1.261(13) . ?
C1_1 C2_1 1.502(15) . ?
C2_1 C7_1 1.386(15) . ?
C2_1 C3_1 1.386(15) . ?
C3_1 C4_1 1.419(15) . ?
C3_1 C9_1 1.516(16) . ?
C4_1 C5_1 1.391(15) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.360(15) . ?
C5_1 C8_1 1.477(14) . ?
C6_1 C7_1 1.388(15) . ?
C6_1 C10_1 1.509(16) . ?
C7_1 H7_1 0.9500 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
O1_2 C1_2 1.278(16) . ?
O2_2 C1_2 1.262(15) . ?
O3_2 C8_2 1.237(14) . ?
O4_2 C8_2 1.303(15) . ?
C1_2 C2B_2 1.50(3) . ?
C1_2 C2A_2 1.52(3) . ?
C2A_2 C3A_2 1.3900 . ?
C2A_2 C7A_2 1.3900 . ?
C3A_2 C4A_2 1.3900 . ?
C3A_2 C9A_2 1.58(4) . ?
C4A_2 C5A_2 1.3900 . ?
C4A_2 H4A_2 0.9500 . ?
C5A_2 C6A_2 1.3900 . ?
C5A_2 C8_2 1.50(3) . ?
C6A_2 C7A_2 1.3900 . ?
C6A_2 C10A_2 1.53(4) . ?
C7A_2 H7A_2 0.9500 . ?
C9A_2 H9AA_2 0.9800 . ?
C9A_2 H9AB_2 0.9800 . ?
C9A_2 H9AC_2 0.9800 . ?
C10A_2 H10A_2 0.9800 . ?
C10A_2 H10B_2 0.9800 . ?
C10A_2 H10C_2 0.9800 . ?
C2B_2 C3B_2 1.3900 . ?
C2B_2 C7B_2 1.3900 . ?
C3B_2 C4B_2 1.3900 . ?
C3B_2 H3B_2 0.9500 . ?
C4B_2 C5B_2 1.3900 . ?
C4B_2 C10B_2 1.52(4) . ?
C5B_2 C6B_2 1.3900 . ?
C5B_2 C8_2 1.51(3) . ?
C6B_2 C7B_2 1.3900 . ?
C6B_2 H6B_2 0.9500 . ?
C7B_2 C9B_2 1.64(4) . ?
C9B_2 H9BD_2 0.9800 . ?
C9B_2 H9BE_2 0.9800 . ?
C9B_2 H9BF_2 0.9800 . ?
C10B_2 H10D_2 0.9800 . ?
C10B_2 H10E_2 0.9800 . ?
C10B_2 H10F_2 0.9800 . ?
O1_3 C1_3 1.255(12) . ?
O2_3 C1_3 1.263(13) . ?
O3_3 C8_3 1.240(13) . ?
O4_3 C8_3 1.267(13) . ?
C1_3 C2_3 1.488(15) . ?
C2_3 C7_3 1.391(16) . ?
C2_3 C3_3 1.403(15) . ?
C3_3 C4_3 1.386(16) . ?
C3_3 C9_3 1.543(17) . ?
C4_3 C5_3 1.413(16) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.350(15) . ?
C5_3 C8_3 1.516(15) . ?
C6_3 C7_3 1.413(15) . ?
C6_3 C10_3 1.516(17) . ?
C7_3 H7_3 0.9500 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
O1_4 C1_4 1.267(15) . ?
O2_4 C1_4 1.249(15) . ?
O3_4 C8_4 1.274(13) . ?
O4_4 C8_4 1.269(13) . ?
C1_4 C2_4 1.504(16) . ?
C2_4 C3_4 1.359(18) . ?
C2_4 C7_4 1.377(19) . ?
C3_4 C4_4 1.395(17) . ?
C3_4 C9_4 1.55(2) . ?
C4_4 C5_4 1.393(17) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.391(17) . ?
C5_4 C8_4 1.477(15) . ?
C6_4 C7_4 1.395(18) . ?
C6_4 C10_4 1.49(2) . ?
C7_4 H7_4 0.9500 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
O1_5 C1_5 1.267(14) . ?
O2_5 C1_5 1.270(14) . ?
O3_5 C8_5 1.273(14) . ?
O4_5 C8_5 1.249(14) . ?
C1_5 C2B_5 1.47(3) . ?
C1_5 C2A_5 1.56(2) . ?
C2A_5 C3A_5 1.3900 . ?
C2A_5 C7A_5 1.3900 . ?
C3A_5 C4A_5 1.3900 . ?
C3A_5 C9A_5 1.60(3) . ?
C4A_5 C5A_5 1.3900 . ?
C4A_5 H4A_5 0.9500 . ?
C5A_5 C6A_5 1.3900 . ?
C5A_5 C8_5 1.48(3) . ?
C6A_5 C7A_5 1.3900 . ?
C6A_5 C10A_5 1.59(3) . ?
C7A_5 H7A_5 0.9500 . ?
C9A_5 H9AA_5 0.9800 . ?
C9A_5 H9AB_5 0.9800 . ?
C9A_5 H9AC_5 0.9800 . ?
C10A_5 H10A_5 0.9800 . ?
C10A_5 H10B_5 0.9800 . ?
C10A_5 H10C_5 0.9800 . ?
C2B_5 C3B_5 1.3900 . ?
C2B_5 C7B_5 1.3900 . ?
C3B_5 C4B_5 1.3900 . ?
C3B_5 H3B_5 0.9500 . ?
C4B_5 C5B_5 1.3900 . ?
C4B_5 C10B_5 1.64(4) . ?
C5B_5 C6B_5 1.3900 . ?
C5B_5 C8_5 1.58(3) . ?
C6B_5 C7B_5 1.3900 . ?
C6B_5 H6B_5 0.9500 . ?
C7B_5 C9B_5 1.54(5) . ?
C9B_5 H9BA_5 0.9800 . ?
C9B_5 H9BB_5 0.9800 . ?
C9B_5 H9BC_5 0.9800 . ?
C10B_5 H10D_5 0.9800 . ?
C10B_5 H10E_5 0.9800 . ?
C10B_5 H10F_5 0.9800 . ?
O1_6 C1_6 1.266(13) . ?
O2_6 C1_6 1.268(13) . ?
O3_6 C8_6 1.260(12) . ?
O4_6 C8_6 1.277(11) . ?
C1_6 C2_6 1.485(14) . ?
C2_6 C7_6 1.368(16) . ?
C2_6 C3_6 1.403(16) . ?
C3_6 C4_6 1.372(15) . ?
C3_6 C9_6 1.532(16) . ?
C4_6 C5_6 1.389(15) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.403(16) . ?
C5_6 C8_6 1.501(13) . ?
C6_6 C7_6 1.389(15) . ?
C6_6 C10_6 1.514(16) . ?
C7_6 H7_6 0.9500 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
S1_7 O1_7 1.4450 . ?
S1_7 O3_7 1.4450 . ?
S1_7 O2_7 1.4450 . ?
S1_7 C1_7 1.8515 . ?
F1_7 C1_7 1.3385 . ?
F2_7 C1_7 1.3383 . ?
F3_7 C1_7 1.3386 . ?
S1_8 O3_8 1.4448 . ?
S1_8 O2_8 1.4451 . ?
S1_8 O1_8 1.4451 . ?
S1_8 C1_8 1.8514 . ?
F1_8 C1_8 1.3385 . ?
F2_8 C1_8 1.3384 . ?
F3_8 C1_8 1.3385 . ?
S1_9 O1_9 1.4449 . ?
S1_9 O3_9 1.4450 . ?
S1_9 O2_9 1.4451 . ?
S1_9 C1_9 1.8514 . ?
F1_9 C1_9 1.3384 . ?
F2_9 C1_9 1.3386 . ?
F3_9 C1_9 1.3385 . ?
S1_10 O3_10 1.4450 . ?
S1_10 O1_10 1.4450 . ?
S1_10 O2_10 1.4451 . ?
S1_10 C1_10 1.8513 . ?
F1_10 C1_10 1.3386 . ?
F2_10 C1_10 1.3385 . ?
F3_10 C1_10 1.3385 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2O O2_9 0.95 1.80 2.711(10) 160.0 . yes
O3 H3O O2_8 0.95 1.72 2.642(8) 163.9 . yes
O8 H8O O3_10 0.95 1.90 2.821(12) 164.0 . yes
O11 H11O O3_7 0.95 1.92 2.804(8) 154.3 . yes
