#------------------------------------------------------------------------------
#$Date: 2020-06-28 01:21:32 +0300 (Sun, 28 Jun 2020) $
#$Revision: 253523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003605.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_4003605
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         'C54 H48 O20 Zr6, 2(C F3 O3 S), C H4 O'
_chemical_formula_sum            'C57 H52 F6 O27 S2 Zr6'
_chemical_formula_weight         1894.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                102.277(2)
_cell_angle_beta                 104.442(2)
_cell_angle_gamma                97.331(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8761(4)
_cell_length_b                   16.5123(5)
_cell_length_c                   18.5370(6)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      50.42
_cell_measurement_theta_min      2.79
_cell_volume                     3660.8(2)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0690
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49273
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        50.567
_diffrn_reflns_theta_max         50.566
_diffrn_reflns_theta_min         2.545
_exptl_absorpt_coefficient_mu    8.091
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4749
_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    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         7545
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²+57.1958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5854
_reflns_number_total             7545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c01965_si_003.cif
_cod_data_source_block           eric190_sq
_cod_database_code               4003605
_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   0.286
_shelx_estimated_absorpt_t_max   0.546
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.34523(8) 0.82626(6) 0.77393(6) 0.0329(3) Uani 1 1 d . . . . .
Zr2 Zr 0.15240(8) 0.90359(6) 0.66451(6) 0.0334(3) Uani 1 1 d . . . . .
Zr3 Zr 0.10622(8) 0.70005(6) 0.66601(6) 0.0335(3) Uani 1 1 d . . . . .
Zr4 Zr 0.66021(8) 0.68298(6) 0.32227(6) 0.0342(3) Uani 1 1 d . . . . .
Zr5 Zr 0.42279(8) 0.55388(6) 0.21758(6) 0.0353(3) Uani 1 1 d . . . . .
Zr6 Zr 0.46366(8) 0.75875(6) 0.21445(6) 0.0347(3) Uani 1 1 d . . . . .
O1 O 0.2247(6) 0.7991(5) 0.6685(4) 0.0369(19) Uani 1 1 d . . . . .
O2 O 0.2524(6) 0.9248(5) 0.7804(4) 0.0378(19) Uani 1 1 d . . . . .
H2O H 0.254950 0.967844 0.824314 0.045 Uiso 1 1 calc R U . . .
O3 O 0.0368(6) 0.8104(5) 0.6814(5) 0.042(2) Uani 1 1 d . . . . .
H3O H -0.030004 0.816647 0.693051 0.051 Uiso 1 1 calc R U . . .
O4 O 0.2117(6) 0.7389(5) 0.7804(4) 0.039(2) Uani 1 1 d . . . . .
H4O H 0.201928 0.721504 0.824334 0.046 Uiso 1 1 calc R U . . .
O5 O 0.4928(6) 0.6757(5) 0.2849(4) 0.0364(19) Uani 1 1 d . . . . .
O6 O 0.5957(6) 0.5658(5) 0.2373(5) 0.041(2) Uani 1 1 d . . . . .
H6O H 0.634514 0.527988 0.213800 0.049 Uiso 1 1 calc R U . . .
O7 O 0.4177(6) 0.6337(5) 0.1402(5) 0.042(2) Uani 1 1 d . . . . .
H7O H 0.399218 0.617473 0.085585 0.051 Uiso 1 1 calc R U . . .
O8 O 0.6327(6) 0.7497(5) 0.2339(5) 0.040(2) Uani 1 1 d . . . . .
H8O H 0.683177 0.770327 0.209341 0.048 Uiso 1 1 calc R U . . .
O9 O 0.7467(9) 0.7687(9) 0.1328(7) 0.096(4) Uani 1 1 d G U . . .
H9A H 0.811455 0.781177 0.129908 0.115 Uiso 1 1 d G U . . .
C1 C 0.3973(11) 0.8511(9) 0.9171(7) 0.052(3) Uani 1 1 d . U . . .
H1 H 0.338898 0.846936 0.939808 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4471(12) 0.9238(9) 0.9051(7) 0.058(4) Uani 1 1 d . U . . .
H2 H 0.429862 0.978145 0.918996 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5273(11) 0.9042(9) 0.8691(7) 0.047(3) Uani 1 1 d . U . . .
H3 H 0.573747 0.941872 0.853129 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5252(10) 0.8184(8) 0.8614(7) 0.047(3) Uani 1 1 d . U . . .
H4 H 0.571552 0.787284 0.839060 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4457(11) 0.7849(9) 0.8910(7) 0.046(3) Uani 1 1 d . U . . .
H5 H 0.427924 0.727924 0.892906 0.055 Uiso 1 1 calc R U . . .
C6 C 0.0824(16) 1.0293(10) 0.7259(10) 0.076(4) Uani 1 1 d . U . . .
H6 H 0.088638 1.038478 0.779290 0.091 Uiso 1 1 calc R U . . .
C7 C 0.1600(15) 1.0605(9) 0.6918(12) 0.083(5) Uani 1 1 d . U . . .
H7 H 0.228705 1.096653 0.718226 0.100 Uiso 1 1 calc R U . . .
C8 C 0.1187(14) 1.0296(9) 0.6144(11) 0.068(4) Uani 1 1 d . U . . .
H8 H 0.155583 1.038636 0.577528 0.081 Uiso 1 1 calc R U . . .
C9 C 0.0176(14) 0.9840(10) 0.5979(10) 0.068(4) Uani 1 1 d . U . . .
H9 H -0.029729 0.957631 0.547778 0.081 Uiso 1 1 calc R U . . .
C10 C -0.0051(14) 0.9824(10) 0.6648(11) 0.071(4) Uani 1 1 d . U . . .
H10 H -0.070848 0.953456 0.669382 0.085 Uiso 1 1 calc R U . . .
C11 C -0.0144(13) 0.6229(9) 0.7290(10) 0.067(4) Uani 1 1 d . U . . .
H11 H -0.006897 0.646344 0.781859 0.081 Uiso 1 1 calc R U . . .
C12 C -0.0875(12) 0.6391(9) 0.6658(11) 0.064(4) Uani 1 1 d . U . . .
H12 H -0.139146 0.675236 0.667539 0.077 Uiso 1 1 calc R U . . .
C13 C -0.0681(11) 0.5900(8) 0.5979(9) 0.056(4) Uani 1 1 d . U . . .
H13 H -0.104165 0.588040 0.546008 0.067 Uiso 1 1 calc R U . . .
C14 C 0.0120(11) 0.5467(7) 0.6224(8) 0.046(3) Uani 1 1 d . U . . .
H14 H 0.040232 0.508501 0.589741 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0445(12) 0.5664(8) 0.6998(9) 0.052(3) Uani 1 1 d . U . . .
H15 H 0.099866 0.544686 0.730062 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8554(10) 0.7303(9) 0.3210(9) 0.051(3) Uani 1 1 d . U . . .
H16 H 0.867406 0.766350 0.289048 0.061 Uiso 1 1 calc R U . . .
C17 C 0.8349(11) 0.6436(10) 0.2994(10) 0.062(4) Uani 1 1 d . U . . .
H17 H 0.831444 0.609056 0.250441 0.074 Uiso 1 1 calc R U . . .
C18 C 0.8198(10) 0.6151(10) 0.3646(10) 0.061(4) Uani 1 1 d . U . . .
H18 H 0.803530 0.558131 0.366979 0.074 Uiso 1 1 calc R U . . .
C19 C 0.8335(10) 0.6863(10) 0.4235(9) 0.054(3) Uani 1 1 d . U . . .
H19 H 0.828409 0.686843 0.473795 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8557(10) 0.7563(9) 0.3969(8) 0.052(3) Uani 1 1 d . U . . .
H20 H 0.869085 0.813259 0.426047 0.062 Uiso 1 1 calc R U . . .
C21 C 0.341(2) 0.4484(11) 0.0915(10) 0.089(5) Uani 1 1 d . U . . .
H21 H 0.333037 0.470071 0.047237 0.106 Uiso 1 1 calc R U . . .
C22 C 0.4341(16) 0.4231(11) 0.1273(12) 0.088(5) Uani 1 1 d . U . . .
H22 H 0.500636 0.423434 0.113768 0.106 Uiso 1 1 calc R U . . .
C23 C 0.4070(19) 0.3965(10) 0.1887(11) 0.095(6) Uani 1 1 d . U . . .
H23 H 0.451572 0.373948 0.225620 0.115 Uiso 1 1 calc R U . . .
C24 C 0.3042(19) 0.4097(11) 0.1841(12) 0.093(5) Uani 1 1 d . U . . .
H24 H 0.264081 0.399099 0.218819 0.112 Uiso 1 1 calc R U . . .
C25 C 0.2688(18) 0.4393(12) 0.1245(14) 0.102(6) Uani 1 1 d . U . . .
H25 H 0.198079 0.452138 0.108672 0.122 Uiso 1 1 calc R U . . .
C26 C 0.3770(17) 0.7935(10) 0.0899(9) 0.084(5) Uani 1 1 d . U . . .
H26 H 0.333509 0.747890 0.048462 0.101 Uiso 1 1 calc R U . . .
C27 C 0.4932(15) 0.8233(11) 0.1090(10) 0.074(4) Uani 1 1 d . U . . .
H27 H 0.543862 0.803161 0.083519 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5125(16) 0.8913(12) 0.1767(11) 0.086(5) Uani 1 1 d . U . . .
H28 H 0.580888 0.925824 0.206785 0.103 Uiso 1 1 calc R U . . .
C29 C 0.4207(19) 0.8961(12) 0.1881(12) 0.090(5) Uani 1 1 d . U . . .
H29 H 0.411816 0.937802 0.229018 0.108 Uiso 1 1 calc R U . . .
C30 C 0.3433(16) 0.8431(12) 0.1426(11) 0.078(4) Uani 1 1 d . U . . .
H30 H 0.269887 0.838243 0.144654 0.094 Uiso 1 1 calc R U . . .
C31 C 0.6950(19) 0.7012(16) 0.0680(14) 0.155(11) Uani 1 1 d . U . . .
H31A H 0.662091 0.723212 0.024301 0.233 Uiso 1 1 calc R U . . .
H31B H 0.637958 0.664996 0.079350 0.233 Uiso 1 1 calc R U . . .
H31C H 0.748920 0.668179 0.054980 0.233 Uiso 1 1 calc R U . . .
O1_1 O 0.4315(6) 0.8900(5) 0.7076(5) 0.041(2) Uani 1 1 d . U . . .
O2_1 O 0.3035(7) 0.9443(5) 0.6373(4) 0.039(2) Uani 1 1 d . U . . .
O3_1 O 0.6460(6) 0.7991(5) 0.4002(4) 0.041(2) Uani 1 1 d . U . . .
O4_1 O 0.5132(7) 0.8464(5) 0.3284(5) 0.040(2) Uani 1 1 d . U . . .
C1_1 C 0.3893(10) 0.9138(7) 0.6474(7) 0.040(3) Uani 1 1 d . U . . .
C2_1 C 0.4449(9) 0.9067(7) 0.5858(7) 0.033(3) Uani 1 1 d . U . . .
C3_1 C 0.3903(10) 0.9164(7) 0.5136(7) 0.040(3) Uani 1 1 d . U . . .
H3_1 H 0.323148 0.936047 0.506600 0.048 Uiso 1 1 calc R U . . .
C4_1 C 0.4333(10) 0.8978(7) 0.4536(7) 0.039(3) Uani 1 1 d . U . . .
H4_1 H 0.395678 0.904946 0.404954 0.047 Uiso 1 1 calc R U . . .
C5_1 C 0.5314(10) 0.8684(7) 0.4616(7) 0.038(3) Uani 1 1 d . U . . .
C6_1 C 0.5883(10) 0.8619(8) 0.5334(7) 0.040(3) Uani 1 1 d . U . . .
H6_1 H 0.657285 0.845103 0.540693 0.048 Uiso 1 1 calc R U . . .
C7_1 C 0.5442(10) 0.8802(7) 0.5951(7) 0.038(3) Uani 1 1 d . U . . .
H7_1 H 0.582545 0.874310 0.644083 0.046 Uiso 1 1 calc R U . . .
C8_1 C 0.5646(10) 0.8365(7) 0.3921(8) 0.037(3) Uani 1 1 d . U . . .
O1_2 O 0.0971(6) 0.8348(5) 0.5420(5) 0.040(2) Uani 1 1 d . U . . .
O2_2 O 0.0670(6) 0.6995(5) 0.5442(4) 0.0361(19) Uani 1 1 d . U . . .
O3_2 O 0.3051(6) 0.7346(5) 0.2358(5) 0.040(2) Uani 1 1 d . U . . .
O4_2 O 0.2771(6) 0.5985(5) 0.2367(4) 0.041(2) Uani 1 1 d . U . . .
C1_2 C 0.0902(10) 0.7573(8) 0.5131(7) 0.039(3) Uani 1 1 d . U . . .
C2_2 C 0.1187(9) 0.7345(7) 0.4391(7) 0.038(3) Uani 1 1 d . U . . .
C3_2 C 0.1410(10) 0.7937(8) 0.4012(7) 0.040(3) Uani 1 1 d . U . . .
H3_2 H 0.127664 0.848960 0.417646 0.048 Uiso 1 1 calc R U . . .
C4_2 C 0.1828(9) 0.7743(8) 0.3390(7) 0.040(3) Uani 1 1 d . U . . .
H4_2 H 0.198707 0.816241 0.313259 0.048 Uiso 1 1 calc R U . . .
C5_2 C 0.2016(10) 0.6924(8) 0.3143(7) 0.040(3) Uani 1 1 d . U . . .
C6_2 C 0.1684(10) 0.6307(8) 0.3487(7) 0.040(3) Uani 1 1 d . U . . .
H6_2 H 0.173649 0.573768 0.329177 0.048 Uiso 1 1 calc R U . . .
C7_2 C 0.1278(10) 0.6517(8) 0.4114(7) 0.042(3) Uani 1 1 d . U . . .
H7_2 H 0.106258 0.609412 0.435284 0.050 Uiso 1 1 calc R U . . .
C8_2 C 0.2636(10) 0.6740(9) 0.2581(7) 0.038(3) Uani 1 1 d . U . . .
O1_3 O 0.2326(7) 0.6293(5) 0.6386(4) 0.039(2) Uani 1 1 d . U . . .
O2_3 O 0.3896(6) 0.7136(5) 0.7111(5) 0.039(2) Uani 1 1 d . U . . .
O3_3 O 0.4475(7) 0.5345(5) 0.3329(5) 0.042(2) Uani 1 1 d . U . . .
O4_3 O 0.6052(7) 0.6199(5) 0.4028(4) 0.041(2) Uani 1 1 d . U . . .
C1_3 C 0.3336(10) 0.6592(8) 0.6501(7) 0.037(3) Uani 1 1 d . U . . .
C2_3 C 0.3865(10) 0.6274(7) 0.5903(7) 0.033(3) Uani 1 1 d . U . . .
C3_3 C 0.3260(10) 0.5669(7) 0.5236(7) 0.040(3) Uani 1 1 d . U . . .
H3_3 H 0.255407 0.538309 0.520372 0.048 Uiso 1 1 calc R U . . .
C4_3 C 0.3685(10) 0.5485(8) 0.4625(7) 0.043(3) Uani 1 1 d . U . . .
H4_3 H 0.327132 0.506974 0.417014 0.052 Uiso 1 1 calc R U . . .
C5_3 C 0.4732(10) 0.5906(8) 0.4664(7) 0.040(3) Uani 1 1 d . U . . .
C6_3 C 0.5337(10) 0.6468(8) 0.5342(7) 0.039(3) Uani 1 1 d . U . . .
H6_3 H 0.605836 0.673380 0.538873 0.047 Uiso 1 1 calc R U . . .
C7_3 C 0.4911(10) 0.6653(7) 0.5956(7) 0.038(3) Uani 1 1 d . U . . .
H7_3 H 0.534105 0.704456 0.642106 0.045 Uiso 1 1 calc R U . . .
C8_3 C 0.5101(11) 0.5801(8) 0.3961(7) 0.039(3) Uani 1 1 d . U . . .
S1_4 S -0.2037(3) 0.8334(3) 0.7634(3) 0.0723(12) Uani 1 1 d . U . . .
F1_4 F -0.2251(14) 0.9839(10) 0.7651(10) 0.164(6) Uani 1 1 d . U . . .
F2_4 F -0.0710(13) 0.9749(11) 0.8349(9) 0.184(7) Uani 1 1 d . U . . .
F3_4 F -0.2088(14) 0.9547(11) 0.8742(9) 0.181(7) Uani 1 1 d . U . . .
O1_4 O -0.3153(9) 0.8023(9) 0.7482(7) 0.101(4) Uani 1 1 d . U . . .
O2_4 O -0.1324(13) 0.7958(12) 0.8212(9) 0.141(6) Uani 1 1 d . U . . .
O3_4 O -0.1673(9) 0.8299(7) 0.6960(6) 0.075(3) Uani 1 1 d . U . . .
C1_4 C -0.182(2) 0.9404(16) 0.8088(15) 0.113(6) Uani 1 1 d . U . . .
S1_5 S 0.2561(3) 0.5810(2) -0.0921(2) 0.0546(9) Uani 1 1 d . U . . .
F1_5 F 0.1170(10) 0.5554(10) -0.0160(8) 0.135(5) Uani 1 1 d . U . . .
F2_5 F 0.0479(9) 0.5159(9) -0.1375(7) 0.131(5) Uani 1 1 d . U . . .
F3_5 F 0.1488(11) 0.4440(7) -0.0776(8) 0.138(5) Uani 1 1 d . U . . .
O1_5 O 0.2240(8) 0.6606(6) -0.0975(5) 0.062(3) Uani 1 1 d . U . . .
O2_5 O 0.2713(9) 0.5333(7) -0.1617(6) 0.080(3) Uani 1 1 d . U . . .
O3_5 O 0.3393(8) 0.5858(6) -0.0227(5) 0.065(3) Uani 1 1 d . U . . .
C1_5 C 0.1374(16) 0.5215(12) -0.0806(12) 0.088(5) Uani 1 1 d . 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'
Zr Zr -0.1862 2.2449 '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'
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 O2 73.1(3) . . ?
O1 Zr1 O4 72.9(3) . . ?
O2 Zr1 O4 90.7(3) . . ?
O1 Zr1 O1_1 79.1(3) . . ?
O2 Zr1 O1_1 87.9(3) . . ?
O4 Zr1 O1_1 151.1(3) . . ?
O1 Zr1 O2_3 79.6(3) . . ?
O2 Zr1 O2_3 152.5(3) . . ?
O4 Zr1 O2_3 84.7(3) . . ?
O1_1 Zr1 O2_3 83.2(3) . . ?
O1 Zr1 C1 149.9(4) . . ?
O2 Zr1 C1 90.5(4) . . ?
O4 Zr1 C1 82.4(4) . . ?
O1_1 Zr1 C1 126.5(4) . . ?
O2_3 Zr1 C1 115.6(4) . . ?
O1 Zr1 C5 151.5(4) . . ?
O2 Zr1 C5 122.6(4) . . ?
O4 Zr1 C5 82.7(4) . . ?
O1_1 Zr1 C5 121.8(4) . . ?
O2_3 Zr1 C5 83.8(4) . . ?
C1 Zr1 C5 32.1(4) . . ?
O1 Zr1 C4 154.6(4) . . ?
O2 Zr1 C4 129.7(4) . . ?
O4 Zr1 C4 112.7(4) . . ?
O1_1 Zr1 C4 89.8(4) . . ?
O2_3 Zr1 C4 76.5(4) . . ?
C1 Zr1 C4 52.5(5) . . ?
C5 Zr1 C4 32.0(4) . . ?
O1 Zr1 C2 151.0(4) . . ?
O2 Zr1 C2 78.1(4) . . ?
O4 Zr1 C2 111.4(4) . . ?
O1_1 Zr1 C2 96.6(4) . . ?
O2_3 Zr1 C2 128.8(4) . . ?
C1 Zr1 C2 31.7(4) . . ?
C5 Zr1 C2 52.9(5) . . ?
C4 Zr1 C2 52.3(4) . . ?
O1 Zr1 C3 153.2(4) . . ?
O2 Zr1 C3 100.3(4) . . ?
O4 Zr1 C3 133.7(4) . . ?
O1_1 Zr1 C3 74.7(4) . . ?
O2_3 Zr1 C3 102.4(4) . . ?
C1 Zr1 C3 53.0(4) . . ?
C5 Zr1 C3 53.5(4) . . ?
C4 Zr1 C3 31.9(4) . . ?
C2 Zr1 C3 32.0(4) . . ?
O1 Zr1 Zr2 35.8(2) . . ?
O2 Zr1 Zr2 38.2(2) . . ?
O4 Zr1 Zr2 85.6(2) . . ?
O1_1 Zr1 Zr2 75.6(2) . . ?
O2_3 Zr1 Zr2 114.2(2) . . ?
C1 Zr1 Zr2 127.1(3) . . ?
C5 Zr1 Zr2 157.5(3) . . ?
C4 Zr1 Zr2 160.2(3) . . ?
C2 Zr1 Zr2 115.2(3) . . ?
C3 Zr1 Zr2 128.9(3) . . ?
O1 Zr1 Zr3 35.9(2) . . ?
O2 Zr1 Zr3 85.2(2) . . ?
O4 Zr1 Zr3 37.7(2) . . ?
O1_1 Zr1 Zr3 113.4(2) . . ?
O2_3 Zr1 Zr3 74.7(2) . . ?
C1 Zr1 Zr3 119.7(3) . . ?
C5 Zr1 Zr3 117.0(3) . . ?
C4 Zr1 Zr3 140.0(3) . . ?
C2 Zr1 Zr3 145.0(4) . . ?
C3 Zr1 Zr3 170.5(3) . . ?
Zr2 Zr1 Zr3 59.61(3) . . ?
O1 Zr2 O3 73.7(3) . . ?
O1 Zr2 O2 73.5(3) . . ?
O3 Zr2 O2 91.1(3) . . ?
O1 Zr2 O2_1 79.2(3) . . ?
O3 Zr2 O2_1 152.3(3) . . ?
O2 Zr2 O2_1 86.2(3) . . ?
O1 Zr2 O1_2 79.5(3) . . ?
O3 Zr2 O1_2 86.5(3) . . ?
O2 Zr2 O1_2 152.5(3) . . ?
O2_1 Zr2 O1_2 83.4(3) . . ?
O1 Zr2 C8 151.9(4) . . ?
O3 Zr2 C8 128.2(5) . . ?
O2 Zr2 C8 117.9(5) . . ?
O2_1 Zr2 C8 76.3(4) . . ?
O1_2 Zr2 C8 84.2(5) . . ?
O1 Zr2 C7 152.1(5) . . ?
O3 Zr2 C7 127.9(5) . . ?
O2 Zr2 C7 87.3(5) . . ?
O2_1 Zr2 C7 79.6(5) . . ?
O1_2 Zr2 C7 115.6(5) . . ?
C8 Zr2 C7 31.4(5) . . ?
O1 Zr2 C6 152.6(4) . . ?
O3 Zr2 C6 95.9(5) . . ?
O2 Zr2 C6 81.5(4) . . ?
O2_1 Zr2 C6 110.9(5) . . ?
O1_2 Zr2 C6 126.0(4) . . ?
C8 Zr2 C6 52.7(5) . . ?
C7 Zr2 C6 32.4(5) . . ?
O1 Zr2 C10 153.6(4) . . ?
O3 Zr2 C10 80.0(4) . . ?
O2 Zr2 C10 109.0(5) . . ?
O2_1 Zr2 C10 126.9(4) . . ?
O1_2 Zr2 C10 97.6(5) . . ?
C8 Zr2 C10 51.3(5) . . ?
C7 Zr2 C10 52.0(6) . . ?
C6 Zr2 C10 31.7(5) . . ?
O1 Zr2 C9 152.7(4) . . ?
O3 Zr2 C9 97.9(5) . . ?
O2 Zr2 C9 133.3(4) . . ?
O2_1 Zr2 C9 103.9(5) . . ?
O1_2 Zr2 C9 74.1(4) . . ?
C8 Zr2 C9 30.9(5) . . ?
C7 Zr2 C9 51.6(6) . . ?
C6 Zr2 C9 52.1(5) . . ?
C10 Zr2 C9 30.7(5) . . ?
O1 Zr2 Zr3 36.2(2) . . ?
O3 Zr2 Zr3 38.2(2) . . ?
O2 Zr2 Zr3 85.7(2) . . ?
O2_1 Zr2 Zr3 114.2(2) . . ?
O1_2 Zr2 Zr3 75.6(2) . . ?
C8 Zr2 Zr3 155.5(5) . . ?
C7 Zr2 Zr3 164.1(5) . . ?
C6 Zr2 Zr3 132.0(4) . . ?
C10 Zr2 Zr3 117.5(4) . . ?
C9 Zr2 Zr3 127.3(4) . . ?
O1 Zr2 Zr1 36.2(2) . . ?
O3 Zr2 Zr1 86.3(2) . . ?
O2 Zr2 Zr1 38.2(2) . . ?
O2_1 Zr2 Zr1 74.6(2) . . ?
O1_2 Zr2 Zr1 114.3(2) . . ?
C8 Zr2 Zr1 143.0(4) . . ?
C7 Zr2 Zr1 119.6(4) . . ?
C6 Zr2 Zr1 119.7(4) . . ?
C10 Zr2 Zr1 144.4(4) . . ?
C9 Zr2 Zr1 171.0(4) . . ?
Zr3 Zr2 Zr1 60.26(3) . . ?
O1 Zr3 O4 73.6(3) . . ?
O1 Zr3 O3 73.6(3) . . ?
O4 Zr3 O3 92.1(3) . . ?
O1 Zr3 O2_2 78.9(3) . . ?
O4 Zr3 O2_2 151.8(3) . . ?
O3 Zr3 O2_2 86.1(3) . . ?
O1 Zr3 O1_3 80.0(3) . . ?
O4 Zr3 O1_3 85.6(3) . . ?
O3 Zr3 O1_3 153.0(3) . . ?
O2_2 Zr3 O1_3 83.4(3) . . ?
O1 Zr3 C15 152.8(4) . . ?
O4 Zr3 C15 85.7(4) . . ?
O3 Zr3 C15 125.7(4) . . ?
O2_2 Zr3 C15 117.9(4) . . ?
O1_3 Zr3 C15 81.0(4) . . ?
O1 Zr3 C14 152.6(4) . . ?
O4 Zr3 C14 115.1(4) . . ?
O3 Zr3 C14 129.1(4) . . ?
O2_2 Zr3 C14 87.0(4) . . ?
O1_3 Zr3 C14 75.1(4) . . ?
C15 Zr3 C14 31.0(4) . . ?
O1 Zr3 C11 152.1(4) . . ?
O4 Zr3 C11 82.1(4) . . ?
O3 Zr3 C11 94.1(5) . . ?
O2_2 Zr3 C11 126.1(4) . . ?
O1_3 Zr3 C11 112.1(5) . . ?
C15 Zr3 C11 31.8(5) . . ?
C14 Zr3 C11 52.3(5) . . ?
O1 Zr3 C13 152.0(4) . . ?
O4 Zr3 C13 134.3(4) . . ?
O3 Zr3 C13 99.2(4) . . ?
O2_2 Zr3 C13 73.5(4) . . ?
O1_3 Zr3 C13 101.5(4) . . ?
C15 Zr3 C13 52.0(5) . . ?
C14 Zr3 C13 31.3(4) . . ?
C11 Zr3 C13 53.2(5) . . ?
O1 Zr3 C12 151.9(4) . . ?
O4 Zr3 C12 110.3(5) . . ?
O3 Zr3 C12 78.4(4) . . ?
O2_2 Zr3 C12 97.0(5) . . ?
O1_3 Zr3 C12 127.6(4) . . ?
C15 Zr3 C12 52.5(5) . . ?
C14 Zr3 C12 52.7(5) . . ?
C11 Zr3 C12 32.0(5) . . ?
C13 Zr3 C12 32.7(5) . . ?
O1 Zr3 Zr2 36.1(2) . . ?
O4 Zr3 Zr2 86.3(2) . . ?
O3 Zr3 Zr2 38.2(2) . . ?
O2_2 Zr3 Zr2 75.0(2) . . ?
O1_3 Zr3 Zr2 114.8(2) . . ?
C15 Zr3 Zr2 161.6(4) . . ?
C14 Zr3 Zr2 157.7(3) . . ?
C11 Zr3 Zr2 130.4(4) . . ?
C13 Zr3 Zr2 127.9(3) . . ?
C12 Zr3 Zr2 115.8(3) . . ?
O1 Zr3 Zr1 36.2(2) . . ?
O4 Zr3 Zr1 38.1(2) . . ?
O3 Zr3 Zr1 86.3(2) . . ?
O2_2 Zr3 Zr1 113.7(2) . . ?
O1_3 Zr3 Zr1 75.4(2) . . ?
C15 Zr3 Zr1 119.4(3) . . ?
C14 Zr3 Zr1 141.4(3) . . ?
C11 Zr3 Zr1 120.1(4) . . ?
C13 Zr3 Zr1 171.3(3) . . ?
C12 Zr3 Zr1 144.6(4) . . ?
Zr2 Zr3 Zr1 60.13(3) . . ?
O5 Zr4 O6 73.5(3) . . ?
O5 Zr4 O8 73.8(3) . . ?
O6 Zr4 O8 90.1(3) . . ?
O5 Zr4 O4_3 78.8(3) . . ?
O6 Zr4 O4_3 86.8(3) . . ?
O8 Zr4 O4_3 152.1(3) . . ?
O5 Zr4 O3_1 80.5(3) . . ?
O6 Zr4 O3_1 153.8(3) . . ?
O8 Zr4 O3_1 86.3(3) . . ?
O4_3 Zr4 O3_1 84.4(3) . . ?
O5 Zr4 C18 149.9(4) . . ?
O6 Zr4 C18 84.3(4) . . ?
O8 Zr4 C18 127.4(4) . . ?
O4_3 Zr4 C18 79.9(4) . . ?
O3_1 Zr4 C18 118.2(5) . . ?
O5 Zr4 C19 152.2(4) . . ?
O6 Zr4 C19 115.4(4) . . ?
O8 Zr4 C19 129.8(4) . . ?
O4_3 Zr4 C19 75.7(4) . . ?
O3_1 Zr4 C19 86.2(4) . . ?
C18 Zr4 C19 32.0(5) . . ?
O5 Zr4 C17 150.6(4) . . ?
O6 Zr4 C17 79.9(4) . . ?
O8 Zr4 C17 94.3(4) . . ?
O4_3 Zr4 C17 112.3(4) . . ?
O3_1 Zr4 C17 126.3(4) . . ?
C18 Zr4 C17 33.2(5) . . ?
C19 Zr4 C17 53.3(5) . . ?
O5 Zr4 C16 153.3(4) . . ?
O6 Zr4 C16 107.4(4) . . ?
O8 Zr4 C16 79.5(4) . . ?
O4_3 Zr4 C16 127.8(4) . . ?
O3_1 Zr4 C16 97.5(4) . . ?
C18 Zr4 C16 53.2(5) . . ?
C19 Zr4 C16 52.5(4) . . ?
C17 Zr4 C16 31.4(4) . . ?
O5 Zr4 C20 154.5(4) . . ?
O6 Zr4 C20 131.6(4) . . ?
O8 Zr4 C20 99.2(4) . . ?
O4_3 Zr4 C20 103.5(4) . . ?
O3_1 Zr4 C20 74.5(4) . . ?
C18 Zr4 C20 52.6(5) . . ?
C19 Zr4 C20 31.4(4) . . ?
C17 Zr4 C20 52.3(5) . . ?
C16 Zr4 C20 31.5(4) . . ?
O5 Zr4 Zr5 36.1(2) . . ?
O6 Zr4 Zr5 38.3(2) . . ?
O8 Zr4 Zr5 85.7(2) . . ?
O4_3 Zr4 Zr5 74.8(2) . . ?
O3_1 Zr4 Zr5 115.5(2) . . ?
C18 Zr4 Zr5 117.0(4) . . ?
C19 Zr4 Zr5 141.0(3) . . ?
C17 Zr4 Zr5 118.1(4) . . ?
C16 Zr4 Zr5 142.9(3) . . ?
C20 Zr4 Zr5 169.3(3) . . ?
O5 Zr4 Zr6 36.3(2) . . ?
O6 Zr4 Zr6 85.8(2) . . ?
O8 Zr4 Zr6 38.4(2) . . ?
O4_3 Zr4 Zr6 113.7(2) . . ?
O3_1 Zr4 Zr6 75.3(2) . . ?
C18 Zr4 Zr6 162.6(4) . . ?
C19 Zr4 Zr6 157.9(4) . . ?
C17 Zr4 Zr6 130.6(4) . . ?
C16 Zr4 Zr6 117.2(3) . . ?
C20 Zr4 Zr6 128.7(3) . . ?
Zr5 Zr4 Zr6 60.22(3) . . ?
O5 Zr5 O6 73.2(3) . . ?
O5 Zr5 O7 73.3(3) . . ?
O6 Zr5 O7 90.3(3) . . ?
O5 Zr5 O3_3 79.1(3) . . ?
O6 Zr5 O3_3 87.2(3) . . ?
O7 Zr5 O3_3 151.8(3) . . ?
O5 Zr5 O4_2 80.0(3) . . ?
O6 Zr5 O4_2 153.0(3) . . ?
O7 Zr5 O4_2 85.4(3) . . ?
O3_3 Zr5 O4_2 84.2(3) . . ?
O5 Zr5 C22 150.1(5) . . ?
O6 Zr5 C22 78.6(5) . . ?
O7 Zr5 C22 97.2(6) . . ?
O3_3 Zr5 C22 109.7(6) . . ?
O4_2 Zr5 C22 128.4(5) . . ?
O5 Zr5 C21 152.4(5) . . ?
O6 Zr5 C21 105.2(6) . . ?
O7 Zr5 C21 79.2(5) . . ?
O3_3 Zr5 C21 128.4(5) . . ?
O4_2 Zr5 C21 100.2(6) . . ?
C22 Zr5 C21 32.3(6) . . ?
O5 Zr5 C23 152.4(5) . . ?
O6 Zr5 C23 88.7(6) . . ?
O7 Zr5 C23 128.7(5) . . ?
O3_3 Zr5 C23 79.3(5) . . ?
O4_2 Zr5 C23 114.6(6) . . ?
C22 Zr5 C23 32.8(6) . . ?
C21 Zr5 C23 51.9(6) . . ?
O5 Zr5 C24 155.3(5) . . ?
O6 Zr5 C24 119.9(6) . . ?
O7 Zr5 C24 124.0(6) . . ?
O3_3 Zr5 C24 80.7(5) . . ?
O4_2 Zr5 C24 83.9(6) . . ?
C22 Zr5 C24 52.2(6) . . ?
C21 Zr5 C24 49.4(6) . . ?
C23 Zr5 C24 31.2(6) . . ?
O5 Zr5 C25 154.8(5) . . ?
O6 Zr5 C25 129.8(6) . . ?
O7 Zr5 C25 94.3(7) . . ?
O3_3 Zr5 C25 108.8(7) . . ?
O4_2 Zr5 C25 77.2(6) . . ?
C22 Zr5 C25 51.2(6) . . ?
C21 Zr5 C25 28.7(6) . . ?
C23 Zr5 C25 50.9(6) . . ?
C24 Zr5 C25 29.9(6) . . ?
O5 Zr5 Zr4 35.9(2) . . ?
O6 Zr5 Zr4 38.2(2) . . ?
O7 Zr5 Zr4 85.5(2) . . ?
O3_3 Zr5 Zr4 75.3(2) . . ?
O4_2 Zr5 Zr4 114.9(2) . . ?
C22 Zr5 Zr4 116.7(4) . . ?
C21 Zr5 Zr4 140.4(6) . . ?
C23 Zr5 Zr4 120.7(5) . . ?
C24 Zr5 Zr4 147.4(6) . . ?
C25 Zr5 Zr4 167.9(5) . . ?
O5 Zr5 Zr6 36.2(2) . . ?
O6 Zr5 Zr6 85.5(2) . . ?
O7 Zr5 Zr6 38.0(2) . . ?
O3_3 Zr5 Zr6 113.9(2) . . ?
O4_2 Zr5 Zr6 74.8(2) . . ?
C22 Zr5 Zr6 132.5(5) . . ?
C21 Zr5 Zr6 116.8(4) . . ?
C23 Zr5 Zr6 165.2(6) . . ?
C24 Zr5 Zr6 152.3(6) . . ?
C25 Zr5 Zr6 125.3(6) . . ?
Zr4 Zr5 Zr6 59.98(3) . . ?
O5 Zr6 O7 73.1(3) . . ?
O5 Zr6 O8 73.4(3) . . ?
O7 Zr6 O8 90.0(3) . . ?
O5 Zr6 O3_2 79.7(3) . . ?
O7 Zr6 O3_2 85.9(3) . . ?
O8 Zr6 O3_2 152.8(3) . . ?
O5 Zr6 O4_1 79.1(3) . . ?
O7 Zr6 O4_1 151.8(3) . . ?
O8 Zr6 O4_1 86.4(3) . . ?
O3_2 Zr6 O4_1 84.7(3) . . ?
O5 Zr6 C28 152.7(5) . . ?
O7 Zr6 C28 126.3(5) . . ?
O8 Zr6 C28 86.5(5) . . ?
O3_2 Zr6 C28 117.4(5) . . ?
O4_1 Zr6 C28 81.4(5) . . ?
O5 Zr6 C27 153.0(4) . . ?
O7 Zr6 C27 92.8(5) . . ?
O8 Zr6 C27 84.0(4) . . ?
O3_2 Zr6 C27 123.0(4) . . ?
O4_1 Zr6 C27 114.6(5) . . ?
C28 Zr6 C27 33.5(6) . . ?
O5 Zr6 C29 153.3(5) . . ?
O7 Zr6 C29 130.1(5) . . ?
O8 Zr6 C29 114.4(6) . . ?
O3_2 Zr6 C29 88.2(6) . . ?
O4_1 Zr6 C29 76.1(5) . . ?
C28 Zr6 C29 29.2(6) . . ?
C27 Zr6 C29 51.1(6) . . ?
O5 Zr6 C26 153.0(4) . . ?
O7 Zr6 C26 81.1(4) . . ?
O8 Zr6 C26 115.1(6) . . ?
O3_2 Zr6 C26 90.8(6) . . ?
O4_1 Zr6 C26 125.5(5) . . ?
C28 Zr6 C26 53.1(6) . . ?
C27 Zr6 C26 33.4(6) . . ?
C29 Zr6 C26 49.4(6) . . ?
O5 Zr6 C30 152.8(5) . . ?
O7 Zr6 C30 104.2(5) . . ?
O8 Zr6 C30 133.8(5) . . ?
O3_2 Zr6 C30 73.1(5) . . ?
O4_1 Zr6 C30 98.3(5) . . ?
C28 Zr6 C30 49.6(6) . . ?
C27 Zr6 C30 52.1(5) . . ?
C29 Zr6 C30 28.2(6) . . ?
C26 Zr6 C30 30.5(5) . . ?
O5 Zr6 Zr4 35.9(2) . . ?
O7 Zr6 Zr4 85.4(2) . . ?
O8 Zr6 Zr4 38.4(2) . . ?
O3_2 Zr6 Zr4 114.4(2) . . ?
O4_1 Zr6 Zr4 74.5(2) . . ?
C28 Zr6 Zr4 119.6(4) . . ?
C27 Zr6 Zr4 122.3(4) . . ?
C29 Zr6 Zr4 140.6(5) . . ?
C26 Zr6 Zr4 150.4(5) . . ?
C30 Zr6 Zr4 168.6(5) . . ?
O5 Zr6 Zr5 35.9(2) . . ?
O7 Zr6 Zr5 38.0(2) . . ?
O8 Zr6 Zr5 85.4(2) . . ?
O3_2 Zr6 Zr5 74.9(2) . . ?
O4_1 Zr6 Zr5 113.8(2) . . ?
C28 Zr6 Zr5 162.2(5) . . ?
C27 Zr6 Zr5 129.5(4) . . ?
C29 Zr6 Zr5 159.1(5) . . ?
C26 Zr6 Zr5 117.2(4) . . ?
C30 Zr6 Zr5 131.6(5) . . ?
Zr4 Zr6 Zr5 59.80(3) . . ?
Zr2 O1 Zr3 107.7(3) . . ?
Zr2 O1 Zr1 108.0(3) . . ?
Zr3 O1 Zr1 107.9(3) . . ?
Zr1 O2 Zr2 103.6(3) . . ?
Zr1 O2 H2O 128.2 . . ?
Zr2 O2 H2O 128.2 . . ?
Zr3 O3 Zr2 103.6(3) . . ?
Zr3 O3 H3O 128.2 . . ?
Zr2 O3 H3O 128.2 . . ?
Zr3 O4 Zr1 104.1(3) . . ?
Zr3 O4 H4O 127.9 . . ?
Zr1 O4 H4O 127.9 . . ?
Zr4 O5 Zr5 108.0(3) . . ?
Zr4 O5 Zr6 107.8(3) . . ?
Zr5 O5 Zr6 107.9(3) . . ?
Zr4 O6 Zr5 103.5(3) . . ?
Zr4 O6 H6O 128.2 . . ?
Zr5 O6 H6O 128.2 . . ?
Zr6 O7 Zr5 104.0(3) . . ?
Zr6 O7 H7O 128.0 . . ?
Zr5 O7 H7O 128.0 . . ?
Zr4 O8 Zr6 103.2(3) . . ?
Zr4 O8 H8O 128.4 . . ?
Zr6 O8 H8O 128.4 . . ?
C31 O9 H9A 104.7 . . ?
C2 C1 C5 109.2(13) . . ?
C2 C1 Zr1 75.7(8) . . ?
C5 C1 Zr1 74.4(7) . . ?
C2 C1 H1 125.4 . . ?
C5 C1 H1 125.4 . . ?
Zr1 C1 H1 116.5 . . ?
C1 C2 C3 108.6(13) . . ?
C1 C2 Zr1 72.7(8) . . ?
C3 C2 Zr1 74.3(8) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
Zr1 C2 H2 119.1 . . ?
C4 C3 C2 105.9(12) . . ?
C4 C3 Zr1 72.8(7) . . ?
C2 C3 Zr1 73.7(7) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
Zr1 C3 H3 118.5 . . ?
C5 C4 C3 110.1(12) . . ?
C5 C4 Zr1 73.9(7) . . ?
C3 C4 Zr1 75.3(7) . . ?
C5 C4 H4 124.9 . . ?
C3 C4 H4 124.9 . . ?
Zr1 C4 H4 117.6 . . ?
C1 C5 C4 106.3(12) . . ?
C1 C5 Zr1 73.5(7) . . ?
C4 C5 Zr1 74.0(7) . . ?
C1 C5 H5 126.9 . . ?
C4 C5 H5 126.9 . . ?
Zr1 C5 H5 117.8 . . ?
C10 C6 C7 105.2(16) . . ?
C10 C6 Zr2 74.8(9) . . ?
C7 C6 Zr2 73.3(9) . . ?
C10 C6 H6 127.4 . . ?
C7 C6 H6 127.4 . . ?
Zr2 C6 H6 117.0 . . ?
C8 C7 C6 107.4(16) . . ?
C8 C7 Zr2 73.4(9) . . ?
C6 C7 Zr2 74.3(9) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Zr2 C7 H7 118.0 . . ?
C9 C8 C7 109.6(16) . . ?
C9 C8 Zr2 76.9(8) . . ?
C7 C8 Zr2 75.2(9) . . ?
C9 C8 H8 125.2 . . ?
C7 C8 H8 125.2 . . ?
Zr2 C8 H8 114.7 . . ?
C8 C9 C10 108.2(17) . . ?
C8 C9 Zr2 72.2(8) . . ?
C10 C9 Zr2 74.3(9) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Zr2 C9 H9 119.4 . . ?
C9 C10 C6 109.5(17) . . ?
C9 C10 Zr2 75.0(9) . . ?
C6 C10 Zr2 73.6(9) . . ?
C9 C10 H10 125.2 . . ?
C6 C10 H10 125.2 . . ?
Zr2 C10 H10 118.0 . . ?
C15 C11 C12 107.3(14) . . ?
C15 C11 Zr3 73.0(7) . . ?
C12 C11 Zr3 75.2(8) . . ?
C15 C11 H11 126.4 . . ?
C12 C11 H11 126.4 . . ?
Zr3 C11 H11 117.5 . . ?
C11 C12 C13 106.1(13) . . ?
C11 C12 Zr3 72.8(8) . . ?
C13 C12 Zr3 73.0(7) . . ?
C11 C12 H12 127.0 . . ?
C13 C12 H12 127.0 . . ?
Zr3 C12 H12 119.2 . . ?
C14 C13 C12 107.0(13) . . ?
C14 C13 Zr3 73.5(7) . . ?
C12 C13 Zr3 74.2(7) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
Zr3 C13 H13 117.9 . . ?
C15 C14 C13 109.5(13) . . ?
C15 C14 Zr3 73.6(7) . . ?
C13 C14 Zr3 75.2(7) . . ?
C15 C14 H14 125.2 . . ?
C13 C14 H14 125.2 . . ?
Zr3 C14 H14 117.8 . . ?
C14 C15 C11 110.1(14) . . ?
C14 C15 Zr3 75.4(7) . . ?
C11 C15 Zr3 75.3(7) . . ?
C14 C15 H15 125.0 . . ?
C11 C15 H15 125.0 . . ?
Zr3 C15 H15 116.2 . . ?
C17 C16 C20 108.7(13) . . ?
C17 C16 Zr4 73.8(8) . . ?
C20 C16 Zr4 74.5(7) . . ?
C17 C16 H16 125.6 . . ?
C20 C16 H16 125.6 . . ?
Zr4 C16 H16 118.0 . . ?
C16 C17 C18 107.0(14) . . ?
C16 C17 Zr4 74.8(7) . . ?
C18 C17 Zr4 72.3(7) . . ?
C16 C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
Zr4 C17 H17 118.4 . . ?
C19 C18 C17 106.9(13) . . ?
C19 C18 Zr4 74.7(8) . . ?
C17 C18 Zr4 74.5(7) . . ?
C19 C18 H18 126.5 . . ?
C17 C18 H18 126.5 . . ?
Zr4 C18 H18 116.5 . . ?
C20 C19 C18 108.5(13) . . ?
C20 C19 Zr4 75.5(8) . . ?
C18 C19 Zr4 73.4(8) . . ?
C20 C19 H19 125.7 . . ?
C18 C19 H19 125.7 . . ?
Zr4 C19 H19 117.4 . . ?
C19 C20 C16 108.8(13) . . ?
C19 C20 Zr4 73.1(8) . . ?
C16 C20 Zr4 74.1(7) . . ?
C19 C20 H20 125.6 . . ?
C16 C20 H20 125.6 . . ?
Zr4 C20 H20 119.1 . . ?
C25 C21 C22 111(2) . . ?
C25 C21 Zr5 77.9(12) . . ?
C22 C21 Zr5 73.7(10) . . ?
C25 C21 H21 124.3 . . ?
C22 C21 H21 124.3 . . ?
Zr5 C21 H21 115.8 . . ?
C21 C22 C23 103.4(17) . . ?
C21 C22 Zr5 74.1(10) . . ?
C23 C22 Zr5 74.8(9) . . ?
C21 C22 H22 128.3 . . ?
C23 C22 H22 128.3 . . ?
Zr5 C22 H22 115.7 . . ?
C24 C23 C22 105.6(17) . . ?
C24 C23 Zr5 74.8(10) . . ?
C22 C23 Zr5 72.5(9) . . ?
C24 C23 H23 127.2 . . ?
C22 C23 H23 127.2 . . ?
Zr5 C23 H23 117.8 . . ?
C25 C24 C23 109.4(19) . . ?
C25 C24 Zr5 75.7(11) . . ?
C23 C24 Zr5 74.0(10) . . ?
C25 C24 H24 125.3 . . ?
C23 C24 H24 125.3 . . ?
Zr5 C24 H24 116.9 . . ?
C21 C25 C24 110(2) . . ?
C21 C25 Zr5 73.4(12) . . ?
C24 C25 Zr5 74.4(11) . . ?
C21 C25 H25 124.9 . . ?
C24 C25 H25 124.9 . . ?
Zr5 C25 H25 119.0 . . ?
C30 C26 C27 105.7(16) . . ?
C30 C26 Zr6 75.4(10) . . ?
C27 C26 Zr6 72.6(8) . . ?
C30 C26 H26 127.2 . . ?
C27 C26 H26 127.2 . . ?
Zr6 C26 H26 117.1 . . ?
C28 C27 C26 102.1(14) . . ?
C28 C27 Zr6 72.8(8) . . ?
C26 C27 Zr6 74.0(8) . . ?
C28 C27 H27 129.0 . . ?
C26 C27 H27 129.0 . . ?
Zr6 C27 H27 117.0 . . ?
C29 C28 C27 106.4(18) . . ?
C29 C28 Zr6 76.7(11) . . ?
C27 C28 Zr6 73.6(9) . . ?
C29 C28 H28 126.8 . . ?
C27 C28 H28 126.8 . . ?
Zr6 C28 H28 115.3 . . ?
C30 C29 C28 115(2) . . ?
C30 C29 Zr6 76.6(11) . . ?
C28 C29 Zr6 74.1(11) . . ?
C30 C29 H29 122.3 . . ?
C28 C29 H29 122.3 . . ?
Zr6 C29 H29 118.2 . . ?
C29 C30 C26 111(2) . . ?
C29 C30 Zr6 75.2(11) . . ?
C26 C30 Zr6 74.0(10) . . ?
C29 C30 H30 124.7 . . ?
C26 C30 H30 124.7 . . ?
Zr6 C30 H30 117.7 . . ?
O9 C31 H31A 109.5 . . ?
O9 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O9 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1_1 O1_1 Zr1 127.3(7) . . ?
C1_1 O2_1 Zr2 128.5(8) . . ?
C8_1 O3_1 Zr4 126.5(8) . . ?
C8_1 O4_1 Zr6 129.6(7) . . ?
O2_1 C1_1 O1_1 123.9(11) . . ?
O2_1 C1_1 C2_1 117.5(12) . . ?
O1_1 C1_1 C2_1 118.6(11) . . ?
C7_1 C2_1 C3_1 119.0(11) . . ?
C7_1 C2_1 C1_1 121.0(11) . . ?
C3_1 C2_1 C1_1 119.5(11) . . ?
C4_1 C3_1 C2_1 120.0(12) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 121.6(12) . . ?
C3_1 C4_1 H4_1 119.2 . . ?
C5_1 C4_1 H4_1 119.2 . . ?
C6_1 C5_1 C4_1 118.8(11) . . ?
C6_1 C5_1 C8_1 122.0(11) . . ?
C4_1 C5_1 C8_1 118.8(11) . . ?
C5_1 C6_1 C7_1 119.8(11) . . ?
C5_1 C6_1 H6_1 120.1 . . ?
C7_1 C6_1 H6_1 120.1 . . ?
C2_1 C7_1 C6_1 120.7(11) . . ?
C2_1 C7_1 H7_1 119.7 . . ?
C6_1 C7_1 H7_1 119.7 . . ?
O4_1 C8_1 O3_1 123.0(11) . . ?
O4_1 C8_1 C5_1 120.0(11) . . ?
O3_1 C8_1 C5_1 117.0(11) . . ?
C1_2 O1_2 Zr2 128.1(8) . . ?
C1_2 O2_2 Zr3 129.8(8) . . ?
C8_2 O3_2 Zr6 129.3(7) . . ?
C8_2 O4_2 Zr5 128.9(8) . . ?
O2_2 C1_2 O1_2 124.6(11) . . ?
O2_2 C1_2 C2_2 118.5(11) . . ?
O1_2 C1_2 C2_2 116.7(11) . . ?
C3_2 C2_2 C7_2 120.2(12) . . ?
C3_2 C2_2 C1_2 121.4(11) . . ?
C7_2 C2_2 C1_2 118.4(11) . . ?
C2_2 C3_2 C4_2 120.8(11) . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C3_2 C4_2 C5_2 119.7(11) . . ?
C3_2 C4_2 H4_2 120.2 . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C6_2 C5_2 C4_2 118.7(12) . . ?
C6_2 C5_2 C8_2 120.3(11) . . ?
C4_2 C5_2 C8_2 120.7(11) . . ?
C7_2 C6_2 C5_2 120.4(11) . . ?
C7_2 C6_2 H6_2 119.8 . . ?
C5_2 C6_2 H6_2 119.8 . . ?
C2_2 C7_2 C6_2 119.8(11) . . ?
C2_2 C7_2 H7_2 120.1 . . ?
C6_2 C7_2 H7_2 120.1 . . ?
O3_2 C8_2 O4_2 123.0(11) . . ?
O3_2 C8_2 C5_2 118.5(11) . . ?
O4_2 C8_2 C5_2 118.4(11) . . ?
C1_3 O1_3 Zr3 127.1(7) . . ?
C1_3 O2_3 Zr1 129.0(7) . . ?
C8_3 O3_3 Zr5 129.2(8) . . ?
C8_3 O4_3 Zr4 128.9(7) . . ?
O2_3 C1_3 O1_3 122.3(11) . . ?
O2_3 C1_3 C2_3 119.3(11) . . ?
O1_3 C1_3 C2_3 118.3(11) . . ?
C7_3 C2_3 C3_3 119.4(11) . . ?
C7_3 C2_3 C1_3 120.3(11) . . ?
C3_3 C2_3 C1_3 119.8(11) . . ?
C4_3 C3_3 C2_3 119.7(12) . . ?
C4_3 C3_3 H3_3 120.2 . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C3_3 C4_3 C5_3 120.8(12) . . ?
C3_3 C4_3 H4_3 119.6 . . ?
C5_3 C4_3 H4_3 119.6 . . ?
C6_3 C5_3 C4_3 118.4(12) . . ?
C6_3 C5_3 C8_3 121.5(12) . . ?
C4_3 C5_3 C8_3 119.8(11) . . ?
C5_3 C6_3 C7_3 120.7(12) . . ?
C5_3 C6_3 H6_3 119.6 . . ?
C7_3 C6_3 H6_3 119.6 . . ?
C6_3 C7_3 C2_3 120.8(11) . . ?
C6_3 C7_3 H7_3 119.6 . . ?
C2_3 C7_3 H7_3 119.6 . . ?
O3_3 C8_3 O4_3 123.0(12) . . ?
O3_3 C8_3 C5_3 119.8(12) . . ?
O4_3 C8_3 C5_3 117.2(11) . . ?
O1_4 S1_4 O3_4 114.4(8) . . ?
O1_4 S1_4 O2_4 112.9(9) . . ?
O3_4 S1_4 O2_4 112.0(8) . . ?
O1_4 S1_4 C1_4 106.4(10) . . ?
O3_4 S1_4 C1_4 105.3(9) . . ?
O2_4 S1_4 C1_4 104.9(13) . . ?
F1_4 C1_4 F3_4 111(2) . . ?
F1_4 C1_4 F2_4 106(2) . . ?
F3_4 C1_4 F2_4 101(2) . . ?
F1_4 C1_4 S1_4 114(2) . . ?
F3_4 C1_4 S1_4 113.0(18) . . ?
F2_4 C1_4 S1_4 110.8(17) . . ?
O2_5 S1_5 O3_5 115.6(7) . . ?
O2_5 S1_5 O1_5 114.2(6) . . ?
O3_5 S1_5 O1_5 114.0(6) . . ?
O2_5 S1_5 C1_5 105.0(9) . . ?
O3_5 S1_5 C1_5 103.3(7) . . ?
O1_5 S1_5 C1_5 102.7(8) . . ?
F1_5 C1_5 F3_5 105.5(16) . . ?
F1_5 C1_5 F2_5 106.9(19) . . ?
F3_5 C1_5 F2_5 107.4(16) . . ?
F1_5 C1_5 S1_5 111.9(14) . . ?
F3_5 C1_5 S1_5 112.3(16) . . ?
F2_5 C1_5 S1_5 112.4(12) . . ?
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 2.089(7) . ?
Zr1 O2 2.140(7) . ?
Zr1 O4 2.144(8) . ?
Zr1 O1_1 2.189(8) . ?
Zr1 O2_3 2.197(8) . ?
Zr1 C1 2.499(13) . ?
Zr1 C5 2.510(12) . ?
Zr1 C4 2.511(12) . ?
Zr1 C2 2.536(13) . ?
Zr1 C3 2.543(13) . ?
Zr1 Zr2 3.3627(14) . ?
Zr1 Zr3 3.3668(14) . ?
Zr2 O1 2.068(7) . ?
Zr2 O3 2.129(8) . ?
Zr2 O2 2.140(8) . ?
Zr2 O2_1 2.188(8) . ?
Zr2 O1_2 2.201(8) . ?
Zr2 C8 2.496(14) . ?
Zr2 C7 2.517(14) . ?
Zr2 C6 2.530(15) . ?
Zr2 C10 2.545(14) . ?
Zr2 C9 2.553(14) . ?
Zr2 Zr3 3.3449(14) . ?
Zr3 O1 2.075(8) . ?
Zr3 O4 2.125(8) . ?
Zr3 O3 2.127(8) . ?
Zr3 O2_2 2.186(8) . ?
Zr3 O1_3 2.218(8) . ?
Zr3 C15 2.507(11) . ?
Zr3 C14 2.529(11) . ?
Zr3 C11 2.536(13) . ?
Zr3 C13 2.551(13) . ?
Zr3 C12 2.566(14) . ?
Zr4 O5 2.072(7) . ?
Zr4 O6 2.134(8) . ?
Zr4 O8 2.145(8) . ?
Zr4 O4_3 2.194(8) . ?
Zr4 O3_1 2.200(8) . ?
Zr4 C18 2.501(12) . ?
Zr4 C19 2.517(13) . ?
Zr4 C17 2.529(12) . ?
Zr4 C16 2.542(12) . ?
Zr4 C20 2.547(13) . ?
Zr4 Zr5 3.3577(14) . ?
Zr4 Zr6 3.3636(14) . ?
Zr5 O5 2.080(7) . ?
Zr5 O6 2.140(8) . ?
Zr5 O7 2.140(8) . ?
Zr5 O3_3 2.180(8) . ?
Zr5 O4_2 2.183(8) . ?
Zr5 C22 2.481(15) . ?
Zr5 C21 2.486(17) . ?
Zr5 C23 2.511(16) . ?
Zr5 C24 2.521(16) . ?
Zr5 C25 2.536(18) . ?
Zr5 Zr6 3.3719(14) . ?
Zr6 O5 2.092(7) . ?
Zr6 O7 2.140(8) . ?
Zr6 O8 2.146(8) . ?
Zr6 O3_2 2.179(8) . ?
Zr6 O4_1 2.180(8) . ?
Zr6 C28 2.490(15) . ?
Zr6 C27 2.500(13) . ?
Zr6 C29 2.520(16) . ?
Zr6 C26 2.518(14) . ?
Zr6 C30 2.535(16) . ?
O2 H2O 0.9500 . ?
O3 H3O 0.9500 . ?
O4 H4O 0.9500 . ?
O6 H6O 0.9500 . ?
O7 H7O 0.9500 . ?
O8 H8O 0.9500 . ?
O9 C31 1.40(2) . ?
O9 H9A 0.8500 . ?
C1 C2 1.37(2) . ?
C1 C5 1.385(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.38(2) . ?
C6 C7 1.41(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.36(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.34(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.35(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C15 1.38(2) . ?
C11 C12 1.41(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.44(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.344(18) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.37(2) . ?
C16 C20 1.380(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.44(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.38(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(19) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C25 1.25(3) . ?
C21 C22 1.38(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.41(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.35(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.30(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C30 1.33(2) . ?
C26 C27 1.44(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.44(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.26(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.23(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O1_1 C1_1 1.277(15) . ?
O2_1 C1_1 1.260(14) . ?
O3_1 C8_1 1.276(14) . ?
O4_1 C8_1 1.257(14) . ?
C1_1 C2_1 1.485(17) . ?
C2_1 C7_1 1.387(16) . ?
C2_1 C3_1 1.401(17) . ?
C3_1 C4_1 1.358(17) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.396(17) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.385(17) . ?
C5_1 C8_1 1.470(17) . ?
C6_1 C7_1 1.394(17) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
O1_2 C1_2 1.260(14) . ?
O2_2 C1_2 1.258(14) . ?
O3_2 C8_2 1.268(14) . ?
O4_2 C8_2 1.273(14) . ?
C1_2 C2_2 1.490(17) . ?
C2_2 C3_2 1.362(17) . ?
C2_2 C7_2 1.385(17) . ?
C3_2 C4_2 1.385(17) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.404(17) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.389(17) . ?
C5_2 C8_2 1.468(17) . ?
C6_2 C7_2 1.387(17) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?
O1_3 C1_3 1.277(14) . ?
O2_3 C1_3 1.265(14) . ?
O3_3 C8_3 1.260(15) . ?
O4_3 C8_3 1.277(14) . ?
C1_3 C2_3 1.479(17) . ?
C2_3 C7_3 1.381(16) . ?
C2_3 C3_3 1.389(17) . ?
C3_3 C4_3 1.372(17) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.412(18) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.371(17) . ?
C5_3 C8_3 1.480(18) . ?
C6_3 C7_3 1.377(17) . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7_3 0.9500 . ?
S1_4 O1_4 1.398(11) . ?
S1_4 O3_4 1.433(11) . ?
S1_4 O2_4 1.522(15) . ?
S1_4 C1_4 1.74(2) . ?
F1_4 C1_4 1.27(3) . ?
F2_4 C1_4 1.39(3) . ?
F3_4 C1_4 1.33(2) . ?
S1_5 O2_5 1.433(11) . ?
S1_5 O3_5 1.434(10) . ?
S1_5 O1_5 1.443(10) . ?
S1_5 C1_5 1.79(2) . ?
F1_5 C1_5 1.31(2) . ?
F2_5 C1_5 1.33(2) . ?
F3_5 C1_5 1.32(2) . ?
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
O7 H7O O3_5 0.95 1.89 2.833(12) 170.8 . yes
O3 H3O O3_4 0.95 1.82 2.759(12) 168.8 . yes
O8 H8O O9 0.95 1.80 2.697(14) 155.5 . yes
