#------------------------------------------------------------------------------
#$Date: 2024-12-06 16:26:37 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572611.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_1572611
loop_
_publ_author_name
'García-Hernán, Andrea'
'Aguilar-Galindo, Fernando'
'Castillo, Oscar'
'Amo-Ochoa, Pilar'
_publ_section_title
;
 1D Zn(ii)/2D Cu(i) halogen pyridyl coordination polymers. Band gap
 engineering by DFT for predicting more efficient photocatalysts in water
 treatment
;
_journal_issue                   22
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              6573
_journal_page_last               6583
_journal_paper_doi               10.1039/D4CY00969J
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac          '[Zr6(C5H11NO2)8(OH)4(O)4(OH2)8]Cl12.5(H2O)'
_chemical_formula_moiety         'C40 H108 N8 O32 Zr6, 12Cl, 5(H2O)'
_chemical_formula_sum            'C40 H118 Cl12 N8 O37 Zr6'
_chemical_formula_weight         2276.17
_chemical_name_systematic
'bis[octa(mu-L-tyrosine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/5)'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-04-24 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                98.769(5)
_cell_angle_beta                 99.955(6)
_cell_angle_gamma                108.458(5)
_cell_formula_units_Z            1
_cell_length_a                   12.0405(7)
_cell_length_b                   12.6719(7)
_cell_length_c                   15.9325(12)
_cell_measurement_reflns_used    15811
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.584
_cell_measurement_theta_min      3.771
_cell_measurement_wavelength     1.54184
_cell_volume                     2214.6(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2439
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.1586
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15811
_diffrn_reflns_point_group_measured_fraction_full 0.576
_diffrn_reflns_point_group_measured_fraction_max 0.561
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.584
_diffrn_reflns_theta_min         3.771
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.617
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.272
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.227
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         9868
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0877
_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)+(0.1223P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2538
_reflns_Friedel_coverage         0.150
_reflns_Friedel_fraction_full    0.156
_reflns_Friedel_fraction_max     0.146
_reflns_number_gt                6502
_reflns_number_total             9868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00969j2.cif
_cod_data_source_block           ZrVal
_cod_depositor_comments
'Adding full bibliography for 1572610--1572614.cif.'
_cod_database_code               1572611
_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.
;
loop_
_space_group_symop_operation_xyz
'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 0.4130(6) 0.8991(7) 0.8713(5) 0.0372(5) Uani 1 1 d . . . . .
Zr2 Zr 0.7068(6) 0.9033(7) 0.8703(5) 0.0419(6) Uani 1 1 d . . . . .
Zr3 Zr 0.6596(6) 1.0943(7) 1.0315(5) 0.0361(5) Uani 1 1 d . . . . .
Zr4 Zr 0.8000(6) 1.1967(7) 0.8700(5) 0.0371(5) Uani 1 1 d . . . . .
Zr5 Zr 0.5527(6) 1.0003(7) 0.7097(5) 0.0386(6) Uani 1 1 d . . . . .
Zr6 Zr 0.5051(6) 1.1916(7) 0.8714(5) 0.0363(5) Uani 1 1 d . . . . .
O7 O 0.663(4) 1.193(4) 0.934(3) 0.058(10) Uani 0.65(3) 1 d . U P A 2
O2 O 0.543(8) 1.070(7) 0.958(6) 0.080(17) Uani 0.35(3) 1 d . U P A 1
O5 O 0.710(2) 1.0254(19) 0.7946(14) 0.026(5) Uani 0.65(3) 1 d . U P A 2
O8 O 0.754(3) 1.078(2) 0.9436(17) 0.002(6) Uani 0.35(3) 1 d . U P A 1
O6 O 0.628(3) 1.146(4) 0.804(2) 0.022(8) Uani 0.35(3) 1 d . U P A 1
O4H O 0.519(3) 0.841(3) 0.774(2) 0.046(8) Uani 0.65(3) 1 d . U P A 2
H4H H 0.485567 0.762101 0.736885 0.070 Uiso 0.65(3) 1 calc R U P A 2
O3H O 0.579(3) 0.910(3) 0.968(2) 0.015(8) Uani 0.35(3) 1 d . U P A 1
H3H H 0.569722 0.854013 1.007202 0.022 Uiso 0.35(3) 1 calc R U P A 1
O1 O 0.442(5) 1.025(4) 0.800(3) 0.060(12) Uani 0.65(3) 1 d . U P A 2
O1W O 0.5684(19) 1.3754(18) 0.8751(14) 0.039(4) Uani 1 1 d . U . . .
H1WA H 0.635090 1.402230 0.919880 0.059 Uiso 1 1 d . U . . .
H1WB H 0.601100 1.409920 0.837060 0.059 Uiso 1 1 d . U . . .
O2W O 0.844(2) 1.376(2) 0.8697(17) 0.046(5) Uani 1 1 d . U . . .
H2WA H 0.848410 1.418020 0.915820 0.069 Uiso 1 1 d . U . . .
H2WB H 0.846600 1.406630 0.830530 0.069 Uiso 1 1 d . U . . .
O3W O 0.987(2) 1.209(2) 0.8687(16) 0.043(5) Uani 1 1 d . U . . .
H3WA H 1.041190 1.235100 0.916700 0.065 Uiso 1 1 d . U . . .
H3WB H 1.026420 1.199710 0.830520 0.065 Uiso 1 1 d . U . . .
O4W O 0.896(2) 0.912(2) 0.8715(18) 0.050(6) Uani 1 1 d . U . . .
H4WA H 0.920760 0.887090 0.828500 0.075 Uiso 1 1 d . U . . .
H4WB H 0.941960 0.899680 0.915480 0.075 Uiso 1 1 d . U . . .
O5W O 0.640(3) 0.724(3) 0.878(2) 0.074(8) Uani 1 1 d . U . . .
H5WA H 0.667770 0.677460 0.913850 0.111 Uiso 1 1 d . U . . .
H5WB H 0.586180 0.673680 0.843530 0.111 Uiso 1 1 d . U . . .
O6W O 0.369(3) 0.721(3) 0.8740(19) 0.054(6) Uani 1 1 d . U . . .
H6WA H 0.306690 0.666450 0.857970 0.081 Uiso 1 1 d . U . . .
H6WB H 0.417830 0.695100 0.908150 0.081 Uiso 1 1 d . U . . .
O7W O 0.233(2) 0.898(2) 0.8743(18) 0.051(6) Uani 1 1 d . U . . .
H7WA H 0.201620 0.904950 0.919900 0.076 Uiso 1 1 d . U . . .
H7WB H 0.170430 0.878180 0.832350 0.076 Uiso 1 1 d . U . . .
O8W O 0.325(2) 1.198(2) 0.8721(16) 0.044(5) Uani 1 1 d . U . . .
H8WA H 0.276390 1.208090 0.831980 0.066 Uiso 1 1 d . U . . .
H8WB H 0.307960 1.224350 0.919130 0.066 Uiso 1 1 d . U . . .
O18 O 0.376(2) 0.884(3) 1.0099(17) 0.082(10) Uani 1 1 d . U . . .
O19 O 0.533(2) 1.015(2) 1.1066(13) 0.056(6) Uani 1 1 d . U . . .
C11 C 0.439(3) 0.924(3) 1.082(2) 0.043(5) Uani 1 1 d . U . . .
C12 C 0.366(3) 0.903(3) 1.155(2) 0.060(6) Uani 1 1 d . U . . .
H12 H 0.313435 0.950566 1.156958 0.072 Uiso 0.5 1 calc R U P B 1
H12A H 0.306773 0.943258 1.146065 0.072 Uiso 0.5 1 calc R U P C 2
N13 N 0.293(4) 0.783(3) 1.135(2) 0.067(9) Uani 1 1 d . U . . .
H13A H 0.299200 0.752360 1.082040 0.081 Uiso 1 1 d . U . . .
H13B H 0.224000 0.773270 1.140090 0.081 Uiso 1 1 d . U . . .
H13C H 0.331490 0.749290 1.173610 0.081 Uiso 1 1 d . U . . .
C14 C 0.469(5) 0.938(5) 1.251(3) 0.043(10) Uiso 0.5 1 d . . P D 1
H14 H 0.506844 1.023324 1.265377 0.052 Uiso 0.5 1 calc R U P D 1
C15A C 0.548(5) 0.913(5) 1.271(4) 0.051(11) Uiso 0.5 1 d . . P D 2
H15I H 0.586198 0.909837 1.221367 0.061 Uiso 0.25 1 calc R U P D 2
H15H H 0.605107 0.970283 1.321193 0.061 Uiso 0.25 1 calc R U P D 2
H15L H 0.525171 0.837826 1.286109 0.061 Uiso 0.25 1 calc R U P D 2
H15K H 0.558119 0.902127 1.331079 0.061 Uiso 0.25 1 calc R U P D 2
H15J H 0.539211 0.841681 1.231253 0.061 Uiso 0.25 1 calc R U P D 2
H15G H 0.619146 0.974138 1.266337 0.061 Uiso 0.25 1 calc R U P D 2
C15 C 0.575(10) 0.892(10) 1.256(8) 0.10(3) Uiso 0.5 1 d . . P D 1
H15D H 0.627087 0.919032 1.315647 0.125 Uiso 0.25 1 calc R U P D 1
H15E H 0.542647 0.808037 1.242263 0.125 Uiso 0.25 1 calc R U P D 1
H15B H 0.622175 0.918658 1.214578 0.125 Uiso 0.25 1 calc R U P D 1
H15F H 0.567519 0.844786 1.199345 0.125 Uiso 0.25 1 calc R U P D 1
H15C H 0.651959 0.955781 1.272729 0.125 Uiso 0.25 1 calc R U P D 1
H15A H 0.572431 0.845160 1.300414 0.125 Uiso 0.25 1 calc R U P D 1
C16 C 0.354(7) 0.905(7) 1.315(5) 0.060(16) Uiso 0.5 1 d . . P D 1
H16A H 0.297170 0.943974 1.300919 0.090 Uiso 0.25 1 calc R U P D 1
H16B H 0.310449 0.822339 1.301470 0.090 Uiso 0.25 1 calc R U P D 1
H16C H 0.393049 0.930627 1.377844 0.090 Uiso 0.25 1 calc R U P D 1
H16D H 0.369942 0.853986 1.352569 0.090 Uiso 0.25 1 calc R U P D 1
H16E H 0.356663 0.975621 1.352019 0.090 Uiso 0.25 1 calc R U P D 1
H16F H 0.274063 0.867333 1.275644 0.090 Uiso 0.25 1 calc R U P D 1
O28 O 0.7521(17) 0.997(2) 1.1041(16) 0.046(4) Uani 1 1 d . U . . .
O29 O 0.787(2) 0.880(3) 1.005(2) 0.060(6) Uani 1 1 d . U . . .
C21 C 0.790(3) 0.924(4) 1.081(3) 0.061(6) Uani 1 1 d . U . . .
C22 C 0.805(4) 0.837(4) 1.134(3) 0.035(8) Uiso 0.5 1 d . . P E 1
H22 H 0.724764 0.780502 1.133473 0.042 Uiso 0.5 1 calc R U P E 1
N23 N 0.883(5) 0.781(6) 1.111(4) 0.113(19) Uani 1 1 d . . . . .
H23A H 0.942600 0.793150 1.159650 0.135 Uiso 1 1 d . U . . .
H23B H 0.919930 0.813610 1.072070 0.135 Uiso 1 1 d . U . . .
H23C H 0.846600 0.708360 1.090690 0.135 Uiso 1 1 d . U . . .
C25 C 1.008(6) 0.980(5) 1.233(4) 0.055(12) Uiso 0.5 1 d . . P E 1
H25A H 1.012315 1.030760 1.191372 0.083 Uiso 0.25 1 calc R U P E 1
H25B H 1.051978 1.025911 1.291484 0.083 Uiso 0.25 1 calc R U P E 1
H25C H 1.044245 0.923922 1.215225 0.083 Uiso 0.25 1 calc R U P E 1
H25D H 1.060044 0.956302 1.274016 0.083 Uiso 0.25 1 calc R U P E 1
H25E H 1.020381 0.961151 1.173904 0.083 Uiso 0.25 1 calc R U P E 1
H25F H 1.028114 1.063140 1.250162 0.083 Uiso 0.25 1 calc R U P E 1
C24 C 0.874(5) 0.918(4) 1.233(3) 0.031(9) Uiso 0.5 1 d . . P E 1
H24 H 0.833889 0.973829 1.249562 0.037 Uiso 0.5 1 calc R U P E 1
C26 C 0.879(4) 0.844(4) 1.298(3) 0.037(8) Uiso 0.5 1 d . . P E 1
H26A H 0.796528 0.802049 1.301408 0.055 Uiso 0.25 1 calc R U P E 1
H26B H 0.917277 0.790450 1.279028 0.055 Uiso 0.25 1 calc R U P E 1
H26C H 0.925010 0.892439 1.355287 0.055 Uiso 0.25 1 calc R U P E 1
H26D H 0.962682 0.854577 1.322407 0.055 Uiso 0.25 1 calc R U P E 1
H26E H 0.841933 0.866175 1.344787 0.055 Uiso 0.25 1 calc R U P E 1
H26F H 0.834200 0.764186 1.268528 0.055 Uiso 0.25 1 calc R U P E 1
O38 O 0.918(2) 1.298(2) 1.0035(15) 0.042(4) Uani 1 1 d . U . . .
O39 O 0.833(2) 1.223(2) 1.1013(16) 0.041(4) Uani 1 1 d . U . . .
C31 C 0.921(2) 1.294(2) 1.0793(17) 0.030(3) Uani 1 1 d . U . . .
C32 C 1.034(2) 1.371(3) 1.157(2) 0.047(5) Uani 1 1 d . U . . .
H32A H 1.091838 1.329425 1.152362 0.056 Uiso 0.5 1 calc R U P F 2
H32 H 1.091234 1.330032 1.147294 0.056 Uiso 0.5 1 calc R U P G 1
N33 N 1.089(2) 1.469(2) 1.1324(18) 0.049(5) Uani 1 1 d . U . . .
H33A H 1.089360 1.452440 1.076420 0.059 Uiso 1 1 d . U . . .
H33B H 1.164660 1.497550 1.164680 0.059 Uiso 1 1 d . U . . .
H33C H 1.050520 1.515120 1.142620 0.059 Uiso 1 1 d . U . . .
C36 C 1.019(7) 1.271(7) 1.281(5) 0.072(16) Uiso 0.5 1 d . . P H 2
H36A H 1.075437 1.241254 1.257144 0.107 Uiso 0.25 1 calc R U P H 2
H36B H 1.047806 1.296882 1.344662 0.107 Uiso 0.25 1 calc R U P H 2
H36C H 0.939330 1.211083 1.266623 0.107 Uiso 0.25 1 calc R U P H 2
H36D H 0.966278 1.258225 1.321808 0.107 Uiso 0.25 1 calc R U P H 2
H36E H 0.993909 1.202598 1.234291 0.107 Uiso 0.25 1 calc R U P H 2
H36F H 1.102385 1.288396 1.312330 0.107 Uiso 0.25 1 calc R U P H 2
C34 C 1.011(8) 1.363(7) 1.245(5) 0.059(12) Uiso 0.5 1 d . . P H 2
H34 H 1.089730 1.421064 1.279665 0.071 Uiso 0.5 1 calc R U P H 2
C35 C 0.932(5) 1.433(5) 1.265(3) 0.036(9) Uiso 0.5 1 d . . P H 2
H35A H 0.916966 1.428269 1.323455 0.054 Uiso 0.25 1 calc R U P H 2
H35B H 0.973626 1.512840 1.264516 0.054 Uiso 0.25 1 calc R U P H 2
H35C H 0.855373 1.402515 1.221558 0.054 Uiso 0.25 1 calc R U P H 2
H35D H 0.913677 1.467480 1.216232 0.054 Uiso 0.25 1 calc R U P H 2
H35E H 0.857018 1.382910 1.275170 0.054 Uiso 0.25 1 calc R U P H 2
H35F H 0.975271 1.493235 1.318128 0.054 Uiso 0.25 1 calc R U P H 2
O48 O 0.618(2) 1.233(2) 1.1078(15) 0.047(4) Uani 1 1 d . U . . .
O49 O 0.5075(17) 1.2888(16) 1.0041(15) 0.036(4) Uani 1 1 d . U . . .
C41 C 0.556(3) 1.298(2) 1.081(2) 0.043(5) Uani 1 1 d . U . . .
C42 C 0.561(3) 1.386(2) 1.1513(18) 0.045(5) Uani 1 1 d . U . . .
H42 H 0.645079 1.442736 1.163959 0.054 Uiso 0.5 1 calc R U P I 1
H42A H 0.645961 1.439849 1.176734 0.054 Uiso 0.5 1 calc R U P J 2
N43 N 0.481(3) 1.447(3) 1.1153(18) 0.052(6) Uani 1 1 d . U . . .
H43A H 0.523050 1.503290 1.097600 0.062 Uiso 1 1 d . U . . .
H43B H 0.448440 1.468330 1.158150 0.062 Uiso 1 1 d . U . . .
H43C H 0.422310 1.395550 1.072060 0.062 Uiso 1 1 d . U . . .
C44 C 0.546(4) 1.356(3) 1.238(2) 0.031(7) Uiso 0.5 1 d . . P K 1
H44 H 0.530654 1.422231 1.270404 0.037 Uiso 0.5 1 calc R U P K 1
C45 C 0.379(7) 1.250(6) 1.200(5) 0.065(14) Uiso 0.5 1 d . . P K 2
H45A H 0.371974 1.210960 1.139827 0.097 Uiso 0.25 1 calc R U P K 2
H45B H 0.374621 1.195616 1.237926 0.097 Uiso 0.25 1 calc R U P K 2
H45C H 0.312072 1.278398 1.200391 0.097 Uiso 0.25 1 calc R U P K 2
H45D H 0.333804 1.245689 1.245603 0.097 Uiso 0.25 1 calc R U P K 2
H45E H 0.331157 1.261033 1.147503 0.097 Uiso 0.25 1 calc R U P K 2
H45F H 0.393705 1.178251 1.185039 0.097 Uiso 0.25 1 calc R U P K 2
C46 C 0.610(4) 1.325(4) 1.302(3) 0.040(8) Uiso 0.5 1 d . . P K 1
H46A H 0.692597 1.380487 1.320826 0.059 Uiso 0.25 1 calc R U P K 1
H46B H 0.572322 1.322039 1.351522 0.059 Uiso 0.25 1 calc R U P K 1
H46C H 0.612424 1.249320 1.279181 0.059 Uiso 0.25 1 calc R U P K 1
H46D H 0.558966 1.254077 1.313526 0.059 Uiso 0.25 1 calc R U P K 1
H46E H 0.679240 1.312525 1.282830 0.059 Uiso 0.25 1 calc R U P K 1
H46F H 0.639138 1.385244 1.355172 0.059 Uiso 0.25 1 calc R U P K 1
O58 O 0.414(3) 1.208(2) 0.7399(15) 0.053(6) Uani 1 1 d . U . . .
O59 O 0.447(2) 1.080(2) 0.6357(15) 0.047(5) Uani 1 1 d . U . . .
C51 C 0.410(4) 1.167(4) 0.665(2) 0.060(7) Uani 1 1 d . U . . .
C52 C 0.333(4) 1.203(3) 0.593(2) 0.062(7) Uani 1 1 d . U . . .
H52 H 0.247516 1.150632 0.578405 0.074 Uiso 0.5 1 calc R U P L 1
H52A H 0.250742 1.160194 0.598525 0.074 Uiso 0.5 1 calc R U P M 2
N53 N 0.339(3) 1.318(3) 0.6263(19) 0.051(5) Uani 1 1 d . U . . .
H53A H 0.289890 1.336800 0.589160 0.061 Uiso 1 1 d . U . . .
H53B H 0.414910 1.366620 0.634590 0.061 Uiso 1 1 d . U . . .
H53C H 0.319030 1.321820 0.677940 0.061 Uiso 1 1 d . U . . .
C54 C 0.381(5) 1.201(4) 0.507(3) 0.038(9) Uiso 0.5 1 d . . P N 1
H54 H 0.360464 1.120878 0.472980 0.046 Uiso 0.5 1 calc R U P N 1
C56 C 0.516(6) 1.277(6) 0.514(4) 0.061(13) Uiso 0.5 1 d . . P N 1
H56A H 0.533454 1.267570 0.455923 0.091 Uiso 0.25 1 calc R U P N 1
H56B H 0.526663 1.357648 0.535225 0.091 Uiso 0.25 1 calc R U P N 1
H56C H 0.570080 1.254812 0.554307 0.091 Uiso 0.25 1 calc R U P N 1
H56D H 0.553344 1.319117 0.574380 0.091 Uiso 0.25 1 calc R U P N 1
H56E H 0.560135 1.229039 0.495078 0.091 Uiso 0.25 1 calc R U P N 1
H56F H 0.516718 1.331875 0.475996 0.091 Uiso 0.25 1 calc R U P N 1
C55 C 0.311(19) 1.285(18) 0.444(14) 0.19(8) Uiso 0.5 1 d . . P N 1
H55A H 0.337090 1.286587 0.388756 0.281 Uiso 0.25 1 calc R U P N 1
H55B H 0.222974 1.249474 0.430740 0.281 Uiso 0.25 1 calc R U P N 1
H55C H 0.335812 1.362962 0.478123 0.281 Uiso 0.25 1 calc R U P N 1
H55D H 0.260160 1.312761 0.476323 0.281 Uiso 0.25 1 calc R U P N 1
H55E H 0.374277 1.349875 0.434339 0.281 Uiso 0.25 1 calc R U P N 1
H55F H 0.261439 1.236387 0.386956 0.281 Uiso 0.25 1 calc R U P N 1
O68 O 0.8305(19) 1.2187(17) 0.7364(12) 0.036(3) Uani 1 1 d . U . . .
O69 O 0.6731(18) 1.099(2) 0.6378(16) 0.039(4) Uani 1 1 d . U . . .
C61 C 0.773(4) 1.172(3) 0.657(2) 0.058(9) Uani 1 1 d . U . . .
C62 C 0.817(2) 1.235(2) 0.5865(15) 0.042(4) Uani 1 1 d . U . . .
H62 H 0.763239 1.278699 0.571613 0.051 Uiso 1 1 calc R U . . .
N63 N 0.936(3) 1.316(3) 0.626(2) 0.059(8) Uani 1 1 d . U . . .
H63A H 0.968360 1.348350 0.586340 0.071 Uiso 1 1 d . U . . .
H63B H 0.984710 1.276690 0.647000 0.071 Uiso 1 1 d . U . . .
H63C H 0.937140 1.366340 0.670170 0.071 Uiso 1 1 d . U . . .
C64 C 0.800(4) 1.146(4) 0.503(2) 0.067(7) Uani 1 1 d . U . . .
H64 H 0.713408 1.094712 0.486955 0.081 Uiso 1 1 calc R U . . .
C65 C 0.818(4) 1.210(5) 0.429(2) 0.122(15) Uani 1 1 d . U . . .
H65A H 0.766078 1.256297 0.425640 0.183 Uiso 0.5 1 calc R U P . .
H65B H 0.902083 1.259534 0.439833 0.183 Uiso 0.5 1 calc R U P . .
H65C H 0.795836 1.154675 0.372811 0.183 Uiso 0.5 1 calc R U P . .
H65D H 0.876587 1.190707 0.399882 0.183 Uiso 0.5 1 calc R U P . .
H65E H 0.740581 1.187470 0.385690 0.183 Uiso 0.5 1 calc R U P . .
H65F H 0.846828 1.292328 0.452712 0.183 Uiso 0.5 1 calc R U P . .
C66 C 0.868(4) 1.077(4) 0.514(4) 0.102(11) Uani 1 1 d . U . . .
H66A H 0.851077 1.039640 0.561999 0.153 Uiso 0.5 1 calc R U P . .
H66B H 0.847854 1.018273 0.459842 0.153 Uiso 0.5 1 calc R U P . .
H66C H 0.954101 1.123131 0.526864 0.153 Uiso 0.5 1 calc R U P . .
H66D H 0.917611 1.081056 0.470471 0.153 Uiso 0.5 1 calc R U P . .
H66E H 0.920834 1.102423 0.572628 0.153 Uiso 0.5 1 calc R U P . .
H66F H 0.814587 0.997565 0.505606 0.153 Uiso 0.5 1 calc R U P . .
O79 O 0.610(2) 0.872(2) 0.6392(17) 0.046(4) Uani 1 1 d . U . . .
C71 C 0.660(4) 0.813(3) 0.661(3) 0.057(7) Uani 1 1 d . U . . .
C72 C 0.685(3) 0.726(3) 0.588(2) 0.074(8) Uani 1 1 d D U . . .
H72 H 0.755599 0.774248 0.569184 0.089 Uiso 0.5 1 calc R U P O 1
H72A H 0.763072 0.777230 0.580056 0.089 Uiso 0.5 1 calc R U P P 2
N73 N 0.726(4) 0.644(3) 0.623(3) 0.081(11) Uani 1 1 d . U . . .
H73A H 0.750580 0.601600 0.583910 0.097 Uiso 1 1 d . U . . .
H73B H 0.664340 0.593600 0.638350 0.097 Uiso 1 1 d . U . . .
H73C H 0.786850 0.674550 0.670940 0.097 Uiso 1 1 d . U . . .
C74 C 0.597(3) 0.675(3) 0.511(3) 0.073(19) Uiso 0.5 1 d D . P Q 1
H74 H 0.566867 0.731012 0.485471 0.088 Uiso 0.5 1 calc R U P Q 1
C76 C 0.495(3) 0.577(4) 0.528(3) 0.09(2) Uiso 0.5 1 d D . P Q 1
H76A H 0.431688 0.540588 0.473449 0.131 Uiso 0.25 1 calc R U P Q 1
H76B H 0.526866 0.519877 0.546557 0.131 Uiso 0.25 1 calc R U P Q 1
H76C H 0.460084 0.606370 0.573106 0.131 Uiso 0.25 1 calc R U P Q 1
H76D H 0.514071 0.570635 0.588625 0.131 Uiso 0.25 1 calc R U P Q 1
H76E H 0.418892 0.591346 0.515517 0.131 Uiso 0.25 1 calc R U P Q 1
H76F H 0.485675 0.504854 0.488969 0.131 Uiso 0.25 1 calc R U P Q 1
C75 C 0.642(3) 0.605(4) 0.447(2) 0.27(7) Uiso 1 1 d D . . . .
H75E H 0.579384 0.568862 0.392783 0.320 Uiso 0.25 1 calc R U P Q 1
H75F H 0.714575 0.655106 0.434101 0.320 Uiso 0.25 1 calc R U P Q 1
H75A H 0.661287 0.545620 0.473149 0.320 Uiso 0.25 1 calc R U P Q 1
H75C H 0.724114 0.610864 0.473906 0.320 Uiso 0.25 1 calc R U P Q 1
H75B H 0.588922 0.524619 0.432587 0.320 Uiso 0.25 1 calc R U P Q 1
H75D H 0.642210 0.634105 0.393540 0.320 Uiso 0.25 1 calc R U P Q 1
H75K H 0.720196 0.638503 0.433258 0.320 Uiso 0.25 1 calc R U P Q 2
H75L H 0.648704 0.553873 0.486638 0.320 Uiso 0.25 1 calc R U P Q 2
H75I H 0.581544 0.561168 0.392985 0.320 Uiso 0.25 1 calc R U P Q 2
H75G H 0.580099 0.530526 0.441996 0.320 Uiso 0.25 1 calc R U P Q 2
H75J H 0.651592 0.615156 0.388616 0.320 Uiso 0.25 1 calc R U P Q 2
H75H H 0.718752 0.607862 0.482268 0.320 Uiso 0.25 1 calc R U P Q 2
O88 O 0.286(2) 0.805(2) 0.7369(16) 0.053(6) Uani 1 1 d . U . . .
O89 O 0.387(2) 0.867(3) 0.6355(14) 0.051(6) Uani 1 1 d . U . . .
C81 C 0.308(3) 0.806(4) 0.659(2) 0.059(8) Uani 1 1 d . U . . .
C82 C 0.209(3) 0.712(5) 0.592(2) 0.093(17) Uani 1 1 d . U . . .
H82 H 0.244897 0.658648 0.564270 0.112 Uiso 0.5 1 calc R U P R 1
H82A H 0.251342 0.655937 0.591809 0.112 Uiso 0.5 1 calc R U P S 2
N83 N 0.107(3) 0.645(3) 0.6255(18) 0.057(7) Uani 1 1 d . U . . .
H83A H 0.080630 0.568840 0.599990 0.069 Uiso 1 1 d . U . . .
H83B H 0.045210 0.668400 0.614400 0.069 Uiso 1 1 d . U . . .
H83C H 0.129730 0.651190 0.683190 0.069 Uiso 1 1 d . U . . .
C84 C 0.135(7) 0.759(8) 0.509(5) 0.067(16) Uiso 0.5 1 d . . P T 1
H84 H 0.059066 0.696930 0.474082 0.080 Uiso 0.5 1 calc R U P T 1
C86 C 0.108(8) 0.875(8) 0.555(6) 0.08(2) Uiso 0.5 1 d . . P T 1
H86A H 0.049859 0.852746 0.590872 0.125 Uiso 0.25 1 calc R U P T 1
H86B H 0.183690 0.931793 0.592123 0.125 Uiso 0.25 1 calc R U P T 1
H86C H 0.075838 0.907854 0.509139 0.125 Uiso 0.25 1 calc R U P T 1
H86D H 0.156399 0.942183 0.537217 0.125 Uiso 0.25 1 calc R U P T 1
H86E H 0.022568 0.863136 0.535966 0.125 Uiso 0.25 1 calc R U P T 1
H86F H 0.130420 0.887074 0.618950 0.125 Uiso 0.25 1 calc R U P T 1
Cl11 Cl -0.1611(18) 0.4985(15) 0.5198(14) 0.043(4) Uani 0.5 1 d . . P U 2
Cl15 Cl 0.1731(18) 1.4344(19) 0.5516(13) 0.047(4) Uani 0.5 1 d . . P V 1
Cl18 Cl 1.0737(10) 1.7071(12) 1.2164(9) 0.058(2) Uani 1 1 d . . . . .
Cl6 Cl 1.0858(14) 0.8914(19) 1.0127(11) 0.039(3) Uani 0.5 1 d . . P W 1
Cl10 Cl -0.0041(16) 0.8129(18) 0.7272(13) 0.040(4) Uani 0.5 1 d . . P X 2
Cl2 Cl 0.6206(13) 0.4943(13) 0.7208(9) 0.053(3) Uani 0.5 1 d . . P Y 2
Cl1 Cl 0.6398(19) 0.3946(15) 0.6964(12) 0.073(4) Uani 0.5 1 d . . P Z 1
Cl17 Cl 0.2234(15) 1.317(2) 1.0013(15) 0.054(6) Uani 0.5 1 d . . P A 2
Cl7 Cl 0.3691(11) 0.5936(13) 1.2200(9) 0.068(3) Uani 1 1 d . . . . .
C74A C 0.604(3) 0.700(3) 0.491(3) 0.047(10) Uiso 0.5 1 d D . P Q 2
H74A H 0.606233 0.765737 0.462755 0.057 Uiso 0.5 1 calc R U P Q 2
C76A C 0.4829(17) 0.626(4) 0.505(2) 0.053(11) Uiso 0.5 1 d D . P Q 2
H76G H 0.445286 0.674728 0.533580 0.080 Uiso 0.25 1 calc R U P Q 2
H76H H 0.429624 0.581184 0.448424 0.080 Uiso 0.25 1 calc R U P Q 2
H76I H 0.496784 0.573889 0.542077 0.080 Uiso 0.25 1 calc R U P Q 2
H76J H 0.469177 0.545140 0.482474 0.080 Uiso 0.25 1 calc R U P Q 2
H76K H 0.484839 0.638683 0.567630 0.080 Uiso 0.25 1 calc R U P Q 2
H76L H 0.417679 0.645978 0.473977 0.080 Uiso 0.25 1 calc R U P Q 2
C55A C 0.271(6) 1.207(6) 0.435(4) 0.057(12) Uiso 0.5 1 d . . P N 2
H55G H 0.273764 1.159881 0.381520 0.085 Uiso 0.25 1 calc R U P N 2
H55H H 0.186945 1.199924 0.434100 0.085 Uiso 0.25 1 calc R U P N 2
H55I H 0.318834 1.286985 0.439473 0.085 Uiso 0.25 1 calc R U P N 2
H55J H 0.245931 1.271312 0.455209 0.085 Uiso 0.25 1 calc R U P N 2
H55K H 0.332751 1.231270 0.402629 0.085 Uiso 0.25 1 calc R U P N 2
H55L H 0.200861 1.144209 0.397256 0.085 Uiso 0.25 1 calc R U P N 2
C54A C 0.317(10) 1.170(10) 0.508(7) 0.09(3) Uiso 0.5 1 d . . P N 2
H54A H 0.288746 1.085062 0.492706 0.105 Uiso 0.5 1 calc R U P N 2
C56A C 0.460(5) 1.222(5) 0.489(3) 0.050(10) Uiso 0.5 1 d . . P N 2
H56G H 0.455161 1.200447 0.426325 0.075 Uiso 0.25 1 calc R U P N 2
H56H H 0.492390 1.305409 0.508143 0.075 Uiso 0.25 1 calc R U P N 2
H56I H 0.512709 1.189679 0.521572 0.075 Uiso 0.25 1 calc R U P N 2
H56J H 0.518345 1.263242 0.544369 0.075 Uiso 0.25 1 calc R U P N 2
H56K H 0.481116 1.158281 0.462551 0.075 Uiso 0.25 1 calc R U P N 2
H56L H 0.460798 1.274011 0.449122 0.075 Uiso 0.25 1 calc R U P N 2
C85A C 0.094(11) 0.645(10) 0.431(8) 0.11(3) Uiso 0.5 1 d . . P T 2
H85A H 0.105585 0.659576 0.374054 0.164 Uiso 0.25 1 calc R U P T 2
H85B H 0.079410 0.564805 0.431135 0.164 Uiso 0.25 1 calc R U P T 2
H85C H 0.024527 0.664300 0.443266 0.164 Uiso 0.25 1 calc R U P T 2
H85D H 0.034097 0.599545 0.458249 0.164 Uiso 0.25 1 calc R U P T 2
H85E H 0.060271 0.694315 0.401168 0.164 Uiso 0.25 1 calc R U P T 2
H85F H 0.115155 0.594820 0.389038 0.164 Uiso 0.25 1 calc R U P T 2
C84A C 0.201(5) 0.716(4) 0.498(3) 0.031(9) Uiso 0.5 1 d . . P T 2
H84A H 0.278827 0.742695 0.479912 0.037 Uiso 0.5 1 calc R U P T 2
C86A C 0.133(5) 0.805(6) 0.512(4) 0.051(11) Uiso 0.5 1 d . . P T 2
H86G H 0.184387 0.871859 0.558271 0.076 Uiso 0.25 1 calc R U P T 2
H86H H 0.114281 0.829500 0.457478 0.076 Uiso 0.25 1 calc R U P T 2
H86I H 0.057625 0.768668 0.528986 0.076 Uiso 0.25 1 calc R U P T 2
H86J H 0.053142 0.774825 0.471552 0.076 Uiso 0.25 1 calc R U P T 2
H86K H 0.123247 0.817184 0.572345 0.076 Uiso 0.25 1 calc R U P T 2
H86L H 0.179903 0.878016 0.500837 0.076 Uiso 0.25 1 calc R U P T 2
C22A C 0.861(5) 0.902(4) 1.169(3) 0.040(10) Uiso 0.5 1 d . . P E 2
H22A H 0.799041 0.872554 1.202582 0.048 Uiso 0.5 1 calc R U P E 2
C24A C 0.964(5) 1.000(5) 1.232(4) 0.051(11) Uiso 0.5 1 d . . P E 2
H24A H 0.927287 1.057726 1.249669 0.062 Uiso 0.5 1 calc R U P E 2
C25A C 1.063(5) 1.061(5) 1.191(4) 0.052(10) Uiso 0.5 1 d . . P E 2
H25G H 1.027110 1.081570 1.139203 0.078 Uiso 0.25 1 calc R U P E 2
H25H H 1.118708 1.129591 1.233342 0.078 Uiso 0.25 1 calc R U P E 2
H25I H 1.106065 1.010087 1.174781 0.078 Uiso 0.25 1 calc R U P E 2
H25J H 1.140812 1.065929 1.225681 0.078 Uiso 0.25 1 calc R U P E 2
H25K H 1.049214 1.017908 1.131542 0.078 Uiso 0.25 1 calc R U P E 2
H25L H 1.061857 1.137412 1.190103 0.078 Uiso 0.25 1 calc R U P E 2
C26A C 0.989(6) 0.956(6) 1.314(4) 0.060(12) Uiso 0.5 1 d . . P E 2
H26G H 0.913242 0.919642 1.329282 0.090 Uiso 0.25 1 calc R U P E 2
H26H H 1.029115 0.900802 1.303010 0.090 Uiso 0.25 1 calc R U P E 2
H26I H 1.041758 1.020306 1.361572 0.090 Uiso 0.25 1 calc R U P E 2
H26J H 1.076169 0.974192 1.333295 0.090 Uiso 0.25 1 calc R U P E 2
H26K H 0.960295 0.993031 1.359566 0.090 Uiso 0.25 1 calc R U P E 2
H26L H 0.947652 0.873527 1.301004 0.090 Uiso 0.25 1 calc R U P E 2
O7H O 0.689(4) 1.233(5) 0.960(3) 0.027(9) Uani 0.35(3) 1 d . U P A 1
H7H H 0.722975 1.311030 0.998200 0.041 Uiso 0.35(3) 1 calc R U P A 1
O8H O 0.804(4) 1.070(4) 0.949(3) 0.054(9) Uani 0.65(3) 1 d . U P A 2
H8H H 0.885658 1.081051 0.984564 0.081 Uiso 0.65(3) 1 calc R U P A 2
O5H O 0.758(3) 1.024(3) 0.788(2) 0.016(8) Uani 0.35(3) 1 d . U P A 1
H5H H 0.816103 1.014174 0.751605 0.024 Uiso 0.35(3) 1 calc R U P A 1
O6H O 0.625(3) 1.190(3) 0.779(2) 0.036(7) Uani 0.65(3) 1 d . U P A 2
H6H H 0.632383 1.246426 0.741273 0.054 Uiso 0.65(3) 1 calc R U P A 2
O1H O 0.406(4) 1.019(4) 0.787(3) 0.015(8) Uani 0.35(3) 1 d . U P A 1
H1H H 0.324967 1.007383 0.751082 0.022 Uiso 0.35(3) 1 calc R U P A 1
O4 O 0.546(4) 0.903(4) 0.806(3) 0.017(8) Uani 0.35(3) 1 d . U P A 1
O2H O 0.467(4) 1.061(3) 0.947(2) 0.051(8) Uani 0.65(3) 1 d . U P A 2
H2H H 0.409072 1.069159 0.983718 0.076 Uiso 0.65(3) 1 calc R U P A 2
O3 O 0.588(3) 0.928(3) 0.932(2) 0.047(7) Uani 0.65(3) 1 d . U P A 2
Cl12 Cl -0.1460(18) 0.533(2) 0.4926(15) 0.066(5) Uani 0.5 1 d . . P B 1
Cl16 Cl 0.210(3) 1.271(3) 1.023(2) 0.071(8) Uani 0.5 1 d . . P C 1
Cl13 Cl 0.1244(11) 1.2093(14) 0.7265(8) 0.066(3) Uani 1 1 d . . . . .
C46A C 0.578(4) 1.448(4) 1.310(3) 0.036(7) Uiso 0.5 1 d . . P K 2
H46G H 0.651808 1.488375 1.293615 0.053 Uiso 0.25 1 calc R U P K 2
H46H H 0.535566 1.500363 1.323920 0.053 Uiso 0.25 1 calc R U P K 2
H46I H 0.598114 1.417580 1.361456 0.053 Uiso 0.25 1 calc R U P K 2
H46J H 0.538517 1.449170 1.359046 0.053 Uiso 0.25 1 calc R U P K 2
H46K H 0.654760 1.437183 1.328740 0.053 Uiso 0.25 1 calc R U P K 2
H46L H 0.592211 1.519965 1.291205 0.053 Uiso 0.25 1 calc R U P K 2
C45A C 0.434(6) 1.261(5) 1.225(4) 0.055(11) Uiso 0.5 1 d . . P K 1
H45G H 0.372763 1.267756 1.179520 0.083 Uiso 0.25 1 calc R U P K 1
H45H H 0.447415 1.189215 1.207546 0.083 Uiso 0.25 1 calc R U P K 1
H45I H 0.407313 1.261935 1.279888 0.083 Uiso 0.25 1 calc R U P K 1
H45J H 0.445565 1.211514 1.265116 0.083 Uiso 0.25 1 calc R U P K 1
H45K H 0.370913 1.290055 1.237090 0.083 Uiso 0.25 1 calc R U P K 1
H45L H 0.411015 1.217336 1.164748 0.083 Uiso 0.25 1 calc R U P K 1
C44A C 0.492(5) 1.344(4) 1.230(3) 0.038(8) Uiso 0.5 1 d . . P K 2
H44A H 0.539049 1.293485 1.243115 0.045 Uiso 0.5 1 calc R U P K 2
Cl9 Cl -0.007(2) 0.771(2) 0.7433(16) 0.062(6) Uani 0.5 1 d . . P D 1
Cl14 Cl 0.136(2) 1.394(2) 0.5266(19) 0.057(6) Uani 0.5 1 d . . P E 2
O11W O 0.4192(16) 1.5460(14) 0.7647(11) 0.044(3) Uani 1 1 d . . . . .
Cl5 Cl 1.0737(15) 0.8297(19) 1.0061(11) 0.054(3) Uani 0.5 1 d . . P F 2
Cl3 Cl 0.7863(12) 0.4925(11) 1.0425(8) 0.048(2) Uani 0.5 1 d . . P G 2
C36A C 1.144(4) 1.414(4) 1.312(3) 0.040(8) Uiso 0.5 1 d . . P H 1
H36G H 1.118640 1.416398 1.366866 0.060 Uiso 0.25 1 calc R U P H 1
H36H H 1.182734 1.356570 1.304579 0.060 Uiso 0.25 1 calc R U P H 1
H36I H 1.201343 1.488720 1.312051 0.060 Uiso 0.25 1 calc R U P H 1
H36J H 1.216505 1.424727 1.288797 0.060 Uiso 0.25 1 calc R U P H 1
H36K H 1.152411 1.484556 1.351085 0.060 Uiso 0.25 1 calc R U P H 1
H36L H 1.133802 1.352405 1.343613 0.060 Uiso 0.25 1 calc R U P H 1
C34A C 1.050(6) 1.386(7) 1.247(5) 0.059(12) Uiso 0.5 1 d . . P H 1
H34A H 1.021287 1.302928 1.246242 0.071 Uiso 0.5 1 calc R U P H 1
C35A C 0.896(9) 1.405(9) 1.257(7) 0.09(3) Uiso 0.5 1 d . . P H 1
H35G H 0.840123 1.377942 1.199260 0.129 Uiso 0.25 1 calc R U P H 1
H35H H 0.862072 1.359596 1.297105 0.129 Uiso 0.25 1 calc R U P H 1
H35I H 0.910396 1.485225 1.279326 0.129 Uiso 0.25 1 calc R U P H 1
H35J H 0.901604 1.437234 1.317867 0.129 Uiso 0.25 1 calc R U P H 1
H35K H 0.879655 1.455579 1.220022 0.129 Uiso 0.25 1 calc R U P H 1
H35L H 0.831332 1.329950 1.237801 0.129 Uiso 0.25 1 calc R U P H 1
Cl4 Cl 0.5275(17) 0.6327(13) 0.9948(11) 0.063(3) Uani 0.5 1 d . . P H 2
Cl19 Cl 1.1728(17) 1.5785(13) 0.9660(11) 0.118(5) Uani 1 1 d . . . . .
C16A C 0.388(5) 0.945(5) 1.321(4) 0.045(11) Uiso 0.5 1 d . . P D 2
H16G H 0.456795 0.982426 1.371103 0.068 Uiso 0.25 1 calc R U P D 2
H16H H 0.332070 0.987180 1.320577 0.068 Uiso 0.25 1 calc R U P D 2
H16I H 0.346702 0.866629 1.324112 0.068 Uiso 0.25 1 calc R U P D 2
H16J H 0.300249 0.908397 1.306091 0.068 Uiso 0.25 1 calc R U P D 2
H16K H 0.424975 0.903643 1.356618 0.068 Uiso 0.25 1 calc R U P D 2
H16L H 0.410343 1.024194 1.353083 0.068 Uiso 0.25 1 calc R U P D 2
C14A C 0.429(7) 0.946(6) 1.244(4) 0.047(13) Uiso 0.5 1 d . . P D 2
H14A H 0.464766 1.029159 1.247071 0.056 Uiso 0.5 1 calc R U P D 2
O16W O 1.043(6) 1.135(6) 1.043(4) 0.078(16) Uiso 0.5 1 d . . P I 2
O9W O 0.290(4) 1.064(4) 1.045(3) 0.056(9) Uiso 0.5 1 d . . P J 1
O78 O 0.697(3) 0.797(3) 0.736(2) 0.065(5) Uani 1 1 d . U . . .
O17W O 1.018(4) 1.102(4) 1.053(3) 0.045(8) Uiso 0.5 1 d . . P K 1
C85 C 0.226(7) 0.793(7) 0.454(5) 0.073(17) Uiso 0.5 1 d . . P T 1
H85G H 0.241316 0.725798 0.427128 0.110 Uiso 0.25 1 calc R U P T 1
H85H H 0.193345 0.825919 0.407700 0.110 Uiso 0.25 1 calc R U P T 1
H85I H 0.301197 0.849857 0.490684 0.110 Uiso 0.25 1 calc R U P T 1
H85J H 0.249256 0.875252 0.456546 0.110 Uiso 0.25 1 calc R U P T 1
H85K H 0.297227 0.775130 0.475975 0.110 Uiso 0.25 1 calc R U P T 1
H85L H 0.189375 0.751192 0.392991 0.110 Uiso 0.25 1 calc R U P T 1
Cl21 Cl 0.1275(17) 0.5299(18) 0.7861(14) 0.077(4) Uani 0.5 1 d . . P . .
O10W O 0.312(6) 1.116(6) 1.049(4) 0.087(16) Uiso 0.5 1 d . . P L 2
O12W O 0.883(3) 1.483(3) 0.743(2) 0.052(8) Uiso 0.5 1 d . . P M 2
O13W O 0.811(4) 1.576(4) 0.777(3) 0.063(9) Uiso 0.5 1 d . . P N 1
O15W O 1.004(3) 1.518(3) 1.0325(19) 0.037(6) Uiso 0.5 1 d . . P O 1
O14W O 0.951(5) 1.559(5) 0.991(4) 0.076(12) Uiso 0.5 1 d . . P P 2
Cl20 Cl 0.6999(12) 0.5782(12) 1.0193(9) 0.050(2) Uani 0.5 1 d . . P Q 1
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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
O3 Zr1 O2H 77.4(14) . . ?
O3 Zr1 O1 99.4(18) . . ?
O2H Zr1 O1 66.6(17) . . ?
O4 Zr1 O6W 94.1(15) . . ?
O3 Zr1 O6W 89.2(13) . . ?
O2H Zr1 O6W 144.5(13) . . ?
O1 Zr1 O6W 148.8(15) . . ?
O4 Zr1 O7W 151.1(14) . . ?
O3 Zr1 O7W 151.7(12) . . ?
O2H Zr1 O7W 83.9(13) . . ?
O1 Zr1 O7W 92.2(15) . . ?
O6W Zr1 O7W 94.1(11) . . ?
O4 Zr1 O1H 74.9(17) . . ?
O6W Zr1 O1H 144.7(13) . . ?
O7W Zr1 O1H 82.5(15) . . ?
O4 Zr1 O3H 71.7(15) . . ?
O6W Zr1 O3H 80.3(13) . . ?
O7W Zr1 O3H 137.2(12) . . ?
O1H Zr1 O3H 125.0(17) . . ?
O4 Zr1 O2 87(3) . . ?
O6W Zr1 O2 137(2) . . ?
O7W Zr1 O2 106(2) . . ?
O1H Zr1 O2 77(3) . . ?
O3H Zr1 O2 59(3) . . ?
O4 Zr1 O88 84.2(13) . . ?
O3 Zr1 O88 136.6(11) . . ?
O2H Zr1 O88 135.0(13) . . ?
O1 Zr1 O88 77.4(16) . . ?
O6W Zr1 O88 75.9(11) . . ?
O7W Zr1 O88 71.0(9) . . ?
O1H Zr1 O88 69.8(14) . . ?
O3H Zr1 O88 144.6(12) . . ?
O2 Zr1 O88 147(2) . . ?
O3 Zr1 O4H 67.7(13) . . ?
O2H Zr1 O4H 124.2(14) . . ?
O1 Zr1 O4H 77.6(15) . . ?
O6W Zr1 O4H 78.2(11) . . ?
O7W Zr1 O4H 140.5(11) . . ?
O88 Zr1 O4H 69.5(10) . . ?
O4 Zr1 O18 139.5(14) . . ?
O3 Zr1 O18 84.5(12) . . ?
O2H Zr1 O18 71.7(14) . . ?
O1 Zr1 O18 135.9(16) . . ?
O6W Zr1 O18 74.4(12) . . ?
O7W Zr1 O18 69.5(10) . . ?
O1H Zr1 O18 134.6(14) . . ?
O3H Zr1 O18 68.1(12) . . ?
O2 Zr1 O18 77(2) . . ?
O88 Zr1 O18 127.8(8) . . ?
O4H Zr1 O18 140.9(12) . . ?
O3 Zr2 O5 97.3(13) . . ?
O4 Zr2 O8 91.2(15) . . ?
O3 Zr2 O8H 79.0(15) . . ?
O5 Zr2 O8H 69.9(13) . . ?
O4 Zr2 O5H 77.2(16) . . ?
O8 Zr2 O5H 69.5(11) . . ?
O3 Zr2 O5W 88.5(13) . . ?
O4 Zr2 O5W 95.2(16) . . ?
O5 Zr2 O5W 147.8(11) . . ?
O8 Zr2 O5W 143.8(11) . . ?
O8H Zr2 O5W 142.1(15) . . ?
O5H Zr2 O5W 146.6(12) . . ?
O3 Zr2 O4W 150.1(12) . . ?
O4 Zr2 O4W 150.1(13) . . ?
O5 Zr2 O4W 95.1(10) . . ?
O8 Zr2 O4W 96.6(10) . . ?
O8H Zr2 O4W 79.9(14) . . ?
O5H Zr2 O4W 78.7(12) . . ?
O5W Zr2 O4W 95.3(11) . . ?
O3 Zr2 O29 80.9(12) . . ?
O4 Zr2 O29 136.8(13) . . ?
O5 Zr2 O29 143.2(10) . . ?
O8 Zr2 O29 82.1(10) . . ?
O8H Zr2 O29 73.7(14) . . ?
O5H Zr2 O29 136.9(12) . . ?
O5W Zr2 O29 69.0(12) . . ?
O4W Zr2 O29 73.0(9) . . ?
O3 Zr2 O78 134.8(13) . . ?
O4 Zr2 O78 82.2(14) . . ?
O5 Zr2 O78 80.4(10) . . ?
O8 Zr2 O78 142.8(11) . . ?
O8H Zr2 O78 138.3(14) . . ?
O5H Zr2 O78 73.4(12) . . ?
O5W Zr2 O78 73.4(12) . . ?
O4W Zr2 O78 74.2(11) . . ?
O29 Zr2 O78 126.5(11) . . ?
O3 Zr2 O4H 69.9(13) . . ?
O5 Zr2 O4H 73.1(11) . . ?
O8H Zr2 O4H 127.3(16) . . ?
O5W Zr2 O4H 79.5(13) . . ?
O4W Zr2 O4H 140.0(10) . . ?
O29 Zr2 O4H 137.2(11) . . ?
O78 Zr2 O4H 66.2(12) . . ?
O4 Zr2 O3H 69.5(14) . . ?
O8 Zr2 O3H 69.6(12) . . ?
O5H Zr2 O3H 125.6(14) . . ?
O5W Zr2 O3H 79.4(13) . . ?
O4W Zr2 O3H 140.1(11) . . ?
O29 Zr2 O3H 68.2(11) . . ?
O78 Zr2 O3H 138.5(13) . . ?
O2 Zr3 O8 92(3) . . ?
O2 Zr3 O39 144(3) . . ?
O8 Zr3 O39 80.8(10) . . ?
O7 Zr3 O39 86.5(15) . . ?
O2 Zr3 O7H 71(3) . . ?
O8 Zr3 O7H 67.4(14) . . ?
O39 Zr3 O7H 74.1(15) . . ?
O2 Zr3 O19 85(3) . . ?
O8 Zr3 O19 149.3(11) . . ?
O7 Zr3 O19 137.5(15) . . ?
O39 Zr3 O19 118.9(8) . . ?
O7H Zr3 O19 137.7(14) . . ?
O2 Zr3 O48 90(3) . . ?
O8 Zr3 O48 137.7(11) . . ?
O7 Zr3 O48 83.9(14) . . ?
O39 Zr3 O48 73.9(9) . . ?
O7H Zr3 O48 73.3(15) . . ?
O19 Zr3 O48 72.9(10) . . ?
O2 Zr3 O3H 70(3) . . ?
O8 Zr3 O3H 76.7(13) . . ?
O39 Zr3 O3H 140.2(11) . . ?
O7H Zr3 O3H 124.4(18) . . ?
O19 Zr3 O3H 73.4(12) . . ?
O48 Zr3 O3H 141.6(12) . . ?
O2 Zr3 O28 138(3) . . ?
O8 Zr3 O28 87.0(10) . . ?
O7 Zr3 O28 145.9(14) . . ?
O39 Zr3 O28 76.7(9) . . ?
O7H Zr3 O28 143.6(13) . . ?
O19 Zr3 O28 76.2(9) . . ?
O48 Zr3 O28 118.4(9) . . ?
O3H Zr3 O28 69.8(12) . . ?
O7 Zr3 O3 93.0(16) . . ?
O39 Zr3 O3 138.7(10) . . ?
O19 Zr3 O3 88.4(11) . . ?
O48 Zr3 O3 147.2(11) . . ?
O28 Zr3 O3 81.3(11) . . ?
O7 Zr3 O2H 67.3(16) . . ?
O39 Zr3 O2H 145.5(11) . . ?
O19 Zr3 O2H 74.1(12) . . ?
O48 Zr3 O2H 81.0(11) . . ?
O28 Zr3 O2H 137.1(11) . . ?
O3 Zr3 O2H 67.8(12) . . ?
O7 Zr3 O8H 70.7(16) . . ?
O39 Zr3 O8H 73.7(12) . . ?
O19 Zr3 O8H 145.5(13) . . ?
O48 Zr3 O8H 139.6(13) . . ?
O28 Zr3 O8H 76.1(12) . . ?
O3 Zr3 O8H 67.3(13) . . ?
O2H Zr3 O8H 115.0(14) . . ?
O6 Zr4 O8 90.1(15) . . ?
O7 Zr4 O8H 77.1(18) . . ?
O7 Zr4 O5 93.9(16) . . ?
O8H Zr4 O5 67.9(13) . . ?
O6 Zr4 O2W 96.8(14) . . ?
O8 Zr4 O2W 144.0(9) . . ?
O7 Zr4 O2W 92.9(16) . . ?
O8H Zr4 O2W 146.3(13) . . ?
O5 Zr4 O2W 145.7(9) . . ?
O6 Zr4 O3W 147.9(12) . . ?
O8 Zr4 O3W 101.5(10) . . ?
O7 Zr4 O3W 152.2(15) . . ?
O8H Zr4 O3W 84.5(14) . . ?
O5 Zr4 O3W 98.1(9) . . ?
O2W Zr4 O3W 91.1(9) . . ?
O6 Zr4 O7H 70.5(17) . . ?
O8 Zr4 O7H 66.0(15) . . ?
O2W Zr4 O7H 83.2(15) . . ?
O3W Zr4 O7H 141.5(14) . . ?
O6 Zr4 O5H 73.6(15) . . ?
O8 Zr4 O5H 71.2(11) . . ?
O2W Zr4 O5H 144.6(11) . . ?
O3W Zr4 O5H 82.0(12) . . ?
O7H Zr4 O5H 122.8(18) . . ?
O6 Zr4 O68 81.2(12) . . ?
O8 Zr4 O68 143.3(9) . . ?
O7 Zr4 O68 135.6(14) . . ?
O8H Zr4 O68 135.7(11) . . ?
O5 Zr4 O68 79.0(8) . . ?
O2W Zr4 O68 72.7(8) . . ?
O3W Zr4 O68 71.6(8) . . ?
O7H Zr4 O68 140.1(13) . . ?
O5H Zr4 O68 72.2(10) . . ?
O6 Zr4 O38 139.2(12) . . ?
O8 Zr4 O38 79.5(10) . . ?
O7 Zr4 O38 82.4(15) . . ?
O8H Zr4 O38 74.6(13) . . ?
O5 Zr4 O38 142.1(9) . . ?
O2W Zr4 O38 72.2(9) . . ?
O3W Zr4 O38 72.7(8) . . ?
O7H Zr4 O38 69.3(15) . . ?
O5H Zr4 O38 136.3(11) . . ?
O68 Zr4 O38 128.6(8) . . ?
O7 Zr4 O6H 66.6(16) . . ?
O8H Zr4 O6H 122.5(16) . . ?
O5 Zr4 O6H 71.9(11) . . ?
O2W Zr4 O6H 80.2(11) . . ?
O3W Zr4 O6H 141.1(10) . . ?
O68 Zr4 O6H 69.6(9) . . ?
O38 Zr4 O6H 137.1(9) . . ?
O6 Zr5 O4 89.9(17) . . ?
O6 Zr5 O59 90.1(13) . . ?
O5 Zr5 O59 145.6(9) . . ?
O4 Zr5 O59 141.4(13) . . ?
O6 Zr5 O89 146.0(12) . . ?
O5 Zr5 O89 141.7(10) . . ?
O4 Zr5 O89 86.4(14) . . ?
O59 Zr5 O89 72.6(11) . . ?
O5 Zr5 O1 100.8(16) . . ?
O59 Zr5 O1 80.8(15) . . ?
O89 Zr5 O1 83.1(15) . . ?
O6 Zr5 O69 83.2(12) . . ?
O5 Zr5 O69 83.2(9) . . ?
O4 Zr5 O69 143.5(13) . . ?
O59 Zr5 O69 74.7(8) . . ?
O89 Zr5 O69 118.3(8) . . ?
O1 Zr5 O69 139.6(14) . . ?
O6 Zr5 O79 138.1(12) . . ?
O5 Zr5 O79 80.0(9) . . ?
O4 Zr5 O79 84.8(13) . . ?
O59 Zr5 O79 118.9(9) . . ?
O89 Zr5 O79 75.2(9) . . ?
O1 Zr5 O79 143.3(15) . . ?
O69 Zr5 O79 77.1(9) . . ?
O5 Zr5 O6H 74.3(10) . . ?
O59 Zr5 O6H 73.8(11) . . ?
O89 Zr5 O6H 140.5(11) . . ?
O1 Zr5 O6H 71.5(16) . . ?
O69 Zr5 O6H 71.0(10) . . ?
O79 Zr5 O6H 140.9(10) . . ?
O5 Zr5 O4H 73.4(10) . . ?
O59 Zr5 O4H 138.2(11) . . ?
O89 Zr5 O4H 70.9(11) . . ?
O1 Zr5 O4H 75.4(15) . . ?
O69 Zr5 O4H 142.0(9) . . ?
O79 Zr5 O4H 69.7(11) . . ?
O6H Zr5 O4H 127.5(12) . . ?
O6 Zr5 O1H 71.5(15) . . ?
O4 Zr5 O1H 69.8(16) . . ?
O59 Zr5 O1H 73.7(13) . . ?
O89 Zr5 O1H 75.5(12) . . ?
O69 Zr5 O1H 139.0(12) . . ?
O79 Zr5 O1H 142.1(13) . . ?
O6 Zr5 O5H 67.8(14) . . ?
O4 Zr5 O5H 69.4(14) . . ?
O59 Zr5 O5H 144.1(11) . . ?
O89 Zr5 O5H 140.0(12) . . ?
O69 Zr5 O5H 74.8(10) . . ?
O79 Zr5 O5H 71.4(10) . . ?
O1H Zr5 O5H 121.0(14) . . ?
O7 Zr6 O1 97(2) . . ?
O7 Zr6 O2H 73.8(18) . . ?
O1 Zr6 O2H 64.6(16) . . ?
O6 Zr6 O1H 72.9(16) . . ?
O7 Zr6 O1W 94.6(16) . . ?
O1 Zr6 O1W 149.3(15) . . ?
O6 Zr6 O1W 98.9(12) . . ?
O2H Zr6 O1W 146.2(11) . . ?
O1H Zr6 O1W 145.1(12) . . ?
O7 Zr6 O8W 150.7(15) . . ?
O1 Zr6 O8W 94.7(15) . . ?
O6 Zr6 O8W 150.6(12) . . ?
O2H Zr6 O8W 87.7(12) . . ?
O1H Zr6 O8W 84.9(14) . . ?
O1W Zr6 O8W 88.3(8) . . ?
O7 Zr6 O6H 69.7(16) . . ?
O1 Zr6 O6H 74.9(16) . . ?
O2H Zr6 O6H 120.1(13) . . ?
O1W Zr6 O6H 83.0(10) . . ?
O8W Zr6 O6H 139.5(11) . . ?
O7 Zr6 O49 83.1(14) . . ?
O1 Zr6 O49 138.9(14) . . ?
O6 Zr6 O49 138.9(11) . . ?
O2H Zr6 O49 76.4(11) . . ?
O1H Zr6 O49 137.0(12) . . ?
O1W Zr6 O49 70.6(7) . . ?
O8W Zr6 O49 70.4(8) . . ?
O6H Zr6 O49 140.3(10) . . ?
O6 Zr6 O7H 67.1(15) . . ?
O1H Zr6 O7H 120.7(19) . . ?
O1W Zr6 O7H 84.1(15) . . ?
O8W Zr6 O7H 142.2(13) . . ?
O49 Zr6 O7H 72.2(13) . . ?
O7 Zr6 O58 139.9(15) . . ?
O1 Zr6 O58 77.8(16) . . ?
O6 Zr6 O58 85.5(12) . . ?
O2H Zr6 O58 133.7(13) . . ?
O1H Zr6 O58 70.8(14) . . ?
O1W Zr6 O58 74.8(9) . . ?
O8W Zr6 O58 68.8(9) . . ?
O6H Zr6 O58 70.7(11) . . ?
O49 Zr6 O58 126.3(8) . . ?
O7H Zr6 O58 142.4(14) . . ?
O6 Zr6 O2 84(2) . . ?
O1H Zr6 O2 76(2) . . ?
O1W Zr6 O2 138(2) . . ?
O8W Zr6 O2 109(2) . . ?
O49 Zr6 O2 80(2) . . ?
O7H Zr6 O2 59(3) . . ?
O58 Zr6 O2 147(2) . . ?
Zr6 O7 Zr4 122(2) . . ?
Zr6 O7 Zr3 116(2) . . ?
Zr4 O7 Zr3 112(2) . . ?
Zr3 O2 Zr6 127(5) . . ?
Zr3 O2 Zr1 129(5) . . ?
Zr6 O2 Zr1 99(3) . . ?
Zr5 O5 Zr2 116.3(11) . . ?
Zr5 O5 Zr4 114.7(11) . . ?
Zr2 O5 Zr4 112.6(9) . . ?
Zr3 O8 Zr4 121.6(14) . . ?
Zr3 O8 Zr2 114.6(13) . . ?
Zr4 O8 Zr2 113.0(11) . . ?
Zr4 O6 Zr5 121.6(19) . . ?
Zr4 O6 Zr6 117.1(17) . . ?
Zr5 O6 Zr6 114.7(17) . . ?
Zr2 O4H Zr1 98.3(12) . . ?
Zr2 O4H Zr5 97.0(13) . . ?
Zr1 O4H Zr5 96.1(12) . . ?
Zr2 O4H H4H 120.0 . . ?
Zr1 O4H H4H 120.0 . . ?
Zr5 O4H H4H 120.0 . . ?
Zr3 O3H Zr1 102.6(16) . . ?
Zr3 O3H Zr2 99.0(15) . . ?
Zr1 O3H Zr2 98.7(14) . . ?
Zr3 O3H H3H 117.7 . . ?
Zr1 O3H H3H 117.7 . . ?
Zr2 O3H H3H 117.7 . . ?
Zr1 O1 Zr6 116(2) . . ?
Zr1 O1 Zr5 111(2) . . ?
Zr6 O1 Zr5 112(2) . . ?
Zr6 O1W H1WA 102.0 . . ?
Zr6 O1W H1WB 127.6 . . ?
H1WA O1W H1WB 97.4 . . ?
Zr4 O2W H2WA 116.4 . . ?
Zr4 O2W H2WB 130.1 . . ?
H2WA O2W H2WB 112.7 . . ?
Zr4 O3W H3WA 119.1 . . ?
Zr4 O3W H3WB 137.1 . . ?
H3WA O3W H3WB 103.5 . . ?
Zr2 O4W H4WA 126.3 . . ?
Zr2 O4W H4WB 122.6 . . ?
H4WA O4W H4WB 101.8 . . ?
Zr2 O5W H5WA 135.0 . . ?
Zr2 O5W H5WB 126.5 . . ?
H5WA O5W H5WB 97.9 . . ?
Zr1 O6W H6WA 133.0 . . ?
Zr1 O6W H6WB 122.9 . . ?
H6WA O6W H6WB 102.5 . . ?
Zr1 O7W H7WA 128.3 . . ?
Zr1 O7W H7WB 129.4 . . ?
H7WA O7W H7WB 101.4 . . ?
Zr6 O8W H8WA 128.3 . . ?
Zr6 O8W H8WB 121.7 . . ?
H8WA O8W H8WB 104.0 . . ?
C11 O18 Zr1 132(2) . . ?
C11 O19 Zr3 129.3(19) . . ?
O18 C11 O19 127(3) . . ?
O18 C11 C12 112(3) . . ?
O19 C11 C12 113(3) . . ?
N13 C12 C14A 114(4) . . ?
N13 C12 C11 107(3) . . ?
C14A C12 C11 119(4) . . ?
N13 C12 C14 111(3) . . ?
C11 C12 C14 107(3) . . ?
N13 C12 H12 110.8 . . ?
C11 C12 H12 110.8 . . ?
C14 C12 H12 110.8 . . ?
N13 C12 H12A 105.4 . . ?
C14A C12 H12A 105.4 . . ?
C11 C12 H12A 105.4 . . ?
C12 N13 H13A 108.2 . . ?
C12 N13 H13B 111.1 . . ?
H13A N13 H13B 115.3 . . ?
C12 N13 H13C 106.8 . . ?
H13A N13 H13C 104.8 . . ?
H13B N13 H13C 110.1 . . ?
C15 C14 C12 119(6) . . ?
C15 C14 C16 125(6) . . ?
C12 C14 C16 94(4) . . ?
C15 C14 H14 106.1 . . ?
C12 C14 H14 106.1 . . ?
C16 C14 H14 106.1 . . ?
C14A C15A H15I 109.5 . . ?
C14A C15A H15H 109.5 . . ?
H15I C15A H15H 109.5 . . ?
C14A C15A H15L 109.5 . . ?
H15I C15A H15L 109.5 . . ?
H15H C15A H15L 109.5 . . ?
C14A C15A H15K 109.5 . . ?
C14A C15A H15J 109.5 . . ?
H15K C15A H15J 109.5 . . ?
C14A C15A H15G 109.5 . . ?
H15K C15A H15G 109.5 . . ?
H15J C15A H15G 109.5 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15D C15 H15B 109.5 . . ?
H15E C15 H15B 109.5 . . ?
H15F C15 H15C 109.5 . . ?
H15F C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C21 O28 Zr3 132(3) . . ?
C21 O29 Zr2 133(2) . . ?
O28 C21 O29 128(4) . . ?
O28 C21 C22 123(3) . . ?
O29 C21 C22 104(3) . . ?
O28 C21 C22A 106(4) . . ?
O29 C21 C22A 126(3) . . ?
N23 C22 C21 115(3) . . ?
N23 C22 C24 105(4) . . ?
C21 C22 C24 102(3) . . ?
N23 C22 H22 111.3 . . ?
C21 C22 H22 111.3 . . ?
C24 C22 H22 111.3 . . ?
C22 N23 H23A 109.1 . . ?
C22A N23 H23A 85.3 . . ?
C22 N23 H23B 108.9 . . ?
C22A N23 H23B 99.1 . . ?
H23A N23 H23B 106.5 . . ?
C22 N23 H23C 112.5 . . ?
C22A N23 H23C 140.8 . . ?
H23A N23 H23C 109.4 . . ?
H23B N23 H23C 110.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 H25E 109.5 . . ?
H25D C25 H25E 109.5 . . ?
C24 C25 H25F 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C26 C24 C25 105(4) . . ?
C26 C24 C22 110(4) . . ?
C25 C24 C22 108(4) . . ?
C26 C24 H24 111.5 . . ?
C25 C24 H24 111.5 . . ?
C22 C24 H24 111.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C31 O38 Zr4 138(2) . . ?
C31 O39 Zr3 135(2) . . ?
O38 C31 O39 121(3) . . ?
O38 C31 C32 123(3) . . ?
O39 C31 C32 116(2) . . ?
N33 C32 C34A 112(4) . . ?
N33 C32 C34 125(4) . . ?
N33 C32 C31 108(2) . . ?
C34A C32 C31 131(4) . . ?
C34 C32 C31 113(4) . . ?
N33 C32 H32A 102.7 . . ?
C34 C32 H32A 102.7 . . ?
C31 C32 H32A 102.7 . . ?
N33 C32 H32 100.1 . . ?
C34A C32 H32 100.1 . . ?
C31 C32 H32 100.1 . . ?
C32 N33 H33A 108.3 . . ?
C32 N33 H33B 106.1 . . ?
H33A N33 H33B 109.1 . . ?
C32 N33 H33C 108.7 . . ?
H33A N33 H33C 112.7 . . ?
H33B N33 H33C 111.8 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36D 109.5 . . ?
C34 C36 H36E 109.5 . . ?
H36D C36 H36E 109.5 . . ?
C34 C36 H36F 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C35 C34 C32 109(6) . . ?
C35 C34 C36 125(7) . . ?
C32 C34 C36 120(7) . . ?
C35 C34 H34 97.3 . . ?
C32 C34 H34 97.3 . . ?
C36 C34 H34 97.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C41 O48 Zr3 130.4(19) . . ?
C41 O49 Zr6 136.8(18) . . ?
O49 C41 O48 124(3) . . ?
O49 C41 C42 124(3) . . ?
O48 C41 C42 112(3) . . ?
C41 C42 N43 107(2) . . ?
C41 C42 C44 119(3) . . ?
N43 C42 C44 115(3) . . ?
C41 C42 C44A 117(3) . . ?
N43 C42 C44A 98(3) . . ?
C41 C42 H42 104.9 . . ?
N43 C42 H42 104.9 . . ?
C44 C42 H42 104.9 . . ?
C41 C42 H42A 111.3 . . ?
N43 C42 H42A 111.3 . . ?
C44A C42 H42A 111.3 . . ?
C42 N43 H43A 108.6 . . ?
C42 N43 H43B 106.9 . . ?
H43A N43 H43B 113.0 . . ?
C42 N43 H43C 106.4 . . ?
H43A N43 H43C 112.6 . . ?
H43B N43 H43C 109.0 . . ?
C46 C44 C45A 96(4) . . ?
C46 C44 C42 136(4) . . ?
C45A C44 C42 110(4) . . ?
C46 C44 H44 103.8 . . ?
C45A C44 H44 103.8 . . ?
C42 C44 H44 103.8 . . ?
C44A C45 H45A 109.5 . . ?
C44A C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44A C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44A C45 H45D 109.5 . . ?
C44A C45 H45E 109.5 . . ?
H45D C45 H45E 109.5 . . ?
C44A C45 H45F 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C51 O58 Zr6 134(2) . . ?
C51 O59 Zr5 129.0(19) . . ?
O58 C51 O59 128(3) . . ?
O58 C51 C52 116(3) . . ?
O59 C51 C52 115(3) . . ?
C54A C52 N53 118(6) . . ?
N53 C52 C54 109(3) . . ?
C54A C52 C51 126(6) . . ?
N53 C52 C51 108(3) . . ?
C54 C52 C51 112(3) . . ?
N53 C52 H52 109.1 . . ?
C54 C52 H52 109.1 . . ?
C51 C52 H52 109.1 . . ?
C54A C52 H52A 99.1 . . ?
N53 C52 H52A 99.1 . . ?
C51 C52 H52A 99.1 . . ?
C52 N53 H53A 109.7 . . ?
C52 N53 H53B 109.3 . . ?
H53A N53 H53B 109.8 . . ?
C52 N53 H53C 109.6 . . ?
H53A N53 H53C 110.3 . . ?
H53B N53 H53C 108.2 . . ?
C52 C54 C56 118(4) . . ?
C52 C54 C55 105(7) . . ?
C56 C54 C55 96(7) . . ?
C52 C54 H54 112.2 . . ?
C56 C54 H54 112.2 . . ?
C55 C54 H54 112.2 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H56D C56 H56E 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C61 O68 Zr4 136(2) . . ?
C61 O69 Zr5 136(2) . . ?
O69 C61 O68 122(3) . . ?
O69 C61 C62 119(3) . . ?
O68 C61 C62 117(3) . . ?
N63 C62 C61 107(2) . . ?
N63 C62 C64 118(2) . . ?
C61 C62 C64 110(3) . . ?
N63 C62 H62 107.1 . . ?
C61 C62 H62 107.1 . . ?
C64 C62 H62 107.1 . . ?
C62 N63 H63A 110.9 . . ?
C62 N63 H63B 108.1 . . ?
H63A N63 H63B 105.8 . . ?
C62 N63 H63C 112.8 . . ?
H63A N63 H63C 112.2 . . ?
H63B N63 H63C 106.7 . . ?
C66 C64 C65 115(5) . . ?
C66 C64 C62 114(3) . . ?
C65 C64 C62 108(4) . . ?
C66 C64 H64 106.5 . . ?
C65 C64 H64 106.5 . . ?
C62 C64 H64 106.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H65D C65 H65E 109.5 . . ?
H65D C65 H65F 109.5 . . ?
H65E C65 H65F 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H66D C66 H66E 109.5 . . ?
H66D C66 H66F 109.5 . . ?
H66E C66 H66F 109.5 . . ?
C71 O79 Zr5 134(3) . . ?
O79 C71 O78 132(3) . . ?
O79 C71 C72 119(3) . . ?
O78 C71 C72 109(3) . . ?
N73 C72 C74 112(4) . . ?
N73 C72 C74A 124(3) . . ?
N73 C72 C71 113(4) . . ?
C74 C72 C71 117(3) . . ?
C74A C72 C71 115(2) . . ?
N73 C72 H72 104.6 . . ?
C74 C72 H72 104.6 . . ?
C71 C72 H72 104.6 . . ?
N73 C72 H72A 99.4 . . ?
C74A C72 H72A 99.4 . . ?
C71 C72 H72A 99.4 . . ?
C72 N73 H73A 113.2 . . ?
C72 N73 H73B 109.4 . . ?
H73A N73 H73B 106.0 . . ?
C72 N73 H73C 113.9 . . ?
H73A N73 H73C 107.2 . . ?
H73B N73 H73C 106.6 . . ?
C72 C74 C76 109(3) . . ?
C72 C74 C75 109(3) . . ?
C76 C74 C75 99(3) . . ?
C72 C74 H74 112.8 . . ?
C76 C74 H74 112.8 . . ?
C75 C74 H74 112.8 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H76D C76 H76E 109.5 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
C74 C75 H75E 109.5 . . ?
C74 C75 H75F 109.5 . . ?
H75E C75 H75F 109.5 . . ?
C74 C75 H75A 109.5 . . ?
H75E C75 H75A 109.5 . . ?
H75F C75 H75A 109.5 . . ?
H75C C75 H75B 109.5 . . ?
H75C C75 H75D 109.5 . . ?
H75B C75 H75D 109.5 . . ?
C74A C75 H75K 109.5 . . ?
C74A C75 H75L 109.5 . . ?
H75K C75 H75L 109.5 . . ?
C74A C75 H75I 109.5 . . ?
H75K C75 H75I 109.5 . . ?
H75L C75 H75I 109.5 . . ?
C74A C75 H75G 109.5 . . ?
H75K C75 H75G 141.1 . . ?
H75L C75 H75G 56.3 . . ?
H75I C75 H75G 56.3 . . ?
C74A C75 H75J 109.5 . . ?
H75K C75 H75J 56.3 . . ?
H75L C75 H75J 141.1 . . ?
H75I C75 H75J 56.3 . . ?
H75G C75 H75J 109.5 . . ?
C74A C75 H75H 109.5 . . ?
H75K C75 H75H 56.3 . . ?
H75L C75 H75H 56.3 . . ?
H75I C75 H75H 141.1 . . ?
H75G C75 H75H 109.5 . . ?
H75J C75 H75H 109.5 . . ?
C81 O88 Zr1 129(2) . . ?
C81 O89 Zr5 131(2) . . ?
O89 C81 O88 132(3) . . ?
O89 C81 C82 119(3) . . ?
O88 C81 C82 110(3) . . ?
N83 C82 C84A 124(3) . . ?
N83 C82 C81 115(3) . . ?
C84A C82 C81 118(4) . . ?
N83 C82 C84 102(4) . . ?
C81 C82 C84 114(5) . . ?
N83 C82 H82 108.3 . . ?
C81 C82 H82 108.3 . . ?
C84 C82 H82 108.3 . . ?
N83 C82 H82A 95.6 . . ?
C84A C82 H82A 95.6 . . ?
C81 C82 H82A 95.6 . . ?
C82 N83 H83A 111.4 . . ?
C82 N83 H83B 110.3 . . ?
H83A N83 H83B 107.9 . . ?
C82 N83 H83C 110.7 . . ?
H83A N83 H83C 106.9 . . ?
H83B N83 H83C 109.5 . . ?
C85 C84 C86 110(7) . . ?
C85 C84 C82 104(6) . . ?
C86 C84 C82 108(5) . . ?
C85 C84 H84 111.5 . . ?
C86 C84 H84 111.5 . . ?
C82 C84 H84 111.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
H86D C86 H86E 109.5 . . ?
H86D C86 H86F 109.5 . . ?
H86E C86 H86F 109.5 . . ?
C75 C74A C76A 99(3) . . ?
C75 C74A C72 99(3) . . ?
C76A C74A C72 99(3) . . ?
C75 C74A H74A 118.7 . . ?
C76A C74A H74A 118.7 . . ?
C72 C74A H74A 118.7 . . ?
C74A C76A H76G 109.5 . . ?
C74A C76A H76H 109.5 . . ?
H76G C76A H76H 109.5 . . ?
C74A C76A H76I 109.5 . . ?
H76G C76A H76I 109.5 . . ?
H76H C76A H76I 109.5 . . ?
H76J C76A H76K 109.5 . . ?
H76J C76A H76L 109.5 . . ?
H76K C76A H76L 109.5 . . ?
C54A C55A H55G 109.5 . . ?
C54A C55A H55H 109.5 . . ?
H55G C55A H55H 109.5 . . ?
C54A C55A H55I 109.5 . . ?
H55G C55A H55I 109.5 . . ?
H55H C55A H55I 109.5 . . ?
C54A C55A H55J 109.5 . . ?
C54A C55A H55K 109.5 . . ?
H55J C55A H55K 109.5 . . ?
C54A C55A H55L 109.5 . . ?
H55J C55A H55L 109.5 . . ?
H55K C55A H55L 109.5 . . ?
C52 C54A C55A 134(9) . . ?
C52 C54A C56A 105(7) . . ?
C55A C54A C56A 90(7) . . ?
C52 C54A H54A 108.1 . . ?
C55A C54A H54A 108.1 . . ?
C56A C54A H54A 108.1 . . ?
C54A C56A H56G 109.5 . . ?
C54A C56A H56H 109.5 . . ?
H56G C56A H56H 109.5 . . ?
C54A C56A H56I 109.5 . . ?
H56G C56A H56I 109.5 . . ?
H56H C56A H56I 109.5 . . ?
H56J C56A H56K 109.5 . . ?
H56J C56A H56L 109.5 . . ?
H56K C56A H56L 109.5 . . ?
C84A C85A H85A 109.5 . . ?
C84A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
C84A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C84A C85A H85D 109.5 . . ?
C84A C85A H85E 109.5 . . ?
H85D C85A H85E 109.5 . . ?
C84A C85A H85F 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C85A C84A C82 121(6) . . ?
C85A C84A C86A 86(6) . . ?
C82 C84A C86A 88(4) . . ?
C85A C84A H84A 117.3 . . ?
C82 C84A H84A 117.3 . . ?
C86A C84A H84A 117.3 . . ?
C84A C86A H86G 109.5 . . ?
C84A C86A H86H 109.5 . . ?
H86G C86A H86H 109.5 . . ?
C84A C86A H86I 109.5 . . ?
H86G C86A H86I 109.5 . . ?
H86H C86A H86I 109.5 . . ?
H86J C86A H86K 109.5 . . ?
H86J C86A H86L 109.5 . . ?
H86K C86A H86L 109.5 . . ?
C24A C22A C21 120(4) . . ?
C24A C22A N23 122(4) . . ?
C21 C22A N23 93(3) . . ?
C24A C22A H22A 106.8 . . ?
C21 C22A H22A 106.8 . . ?
N23 C22A H22A 106.8 . . ?
C26A C24A C25A 122(5) . . ?
C26A C24A C22A 106(5) . . ?
C25A C24A C22A 114(5) . . ?
C26A C24A H24A 104.2 . . ?
C25A C24A H24A 104.2 . . ?
C22A C24A H24A 104.2 . . ?
C24A C25A H25G 109.5 . . ?
C24A C25A H25H 109.5 . . ?
H25G C25A H25H 109.5 . . ?
C24A C25A H25I 109.5 . . ?
H25G C25A H25I 109.5 . . ?
H25H C25A H25I 109.5 . . ?
H25J C25A H25K 109.5 . . ?
H25J C25A H25L 109.5 . . ?
H25K C25A H25L 109.5 . . ?
C24A C26A H26G 109.5 . . ?
C24A C26A H26H 109.5 . . ?
H26G C26A H26H 109.5 . . ?
C24A C26A H26I 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
H26J C26A H26K 109.5 . . ?
H26J C26A H26L 109.5 . . ?
H26K C26A H26L 109.5 . . ?
Zr3 O7H Zr4 105(2) . . ?
Zr3 O7H Zr6 103(2) . . ?
Zr4 O7H Zr6 104(2) . . ?
Zr3 O7H H7H 114.3 . . ?
Zr4 O7H H7H 114.3 . . ?
Zr6 O7H H7H 114.3 . . ?
Zr4 O8H Zr2 109.6(19) . . ?
Zr4 O8H Zr3 98.8(17) . . ?
Zr2 O8H Zr3 100.4(18) . . ?
Zr4 O8H H8H 115.3 . . ?
Zr2 O8H H8H 115.3 . . ?
Zr3 O8H H8H 115.3 . . ?
Zr2 O5H Zr4 106.3(14) . . ?
Zr2 O5H Zr5 97.4(14) . . ?
Zr4 O5H Zr5 96.5(14) . . ?
Zr2 O5H H5H 117.7 . . ?
Zr4 O5H H5H 117.7 . . ?
Zr5 O5H H5H 117.7 . . ?
Zr6 O6H Zr5 101.7(13) . . ?
Zr6 O6H Zr4 102.2(13) . . ?
Zr5 O6H Zr4 99.2(13) . . ?
Zr6 O6H H6H 117.0 . . ?
Zr5 O6H H6H 117.0 . . ?
Zr4 O6H H6H 117.0 . . ?
Zr6 O1H Zr1 106.3(18) . . ?
Zr6 O1H Zr5 100.0(18) . . ?
Zr1 O1H Zr5 100.2(18) . . ?
Zr6 O1H H1H 116.0 . . ?
Zr1 O1H H1H 116.0 . . ?
Zr5 O1H H1H 116.0 . . ?
Zr2 O4 Zr1 120.0(19) . . ?
Zr2 O4 Zr5 115.7(19) . . ?
Zr1 O4 Zr5 115(2) . . ?
Zr1 O2H Zr6 112.6(16) . . ?
Zr1 O2H Zr3 105.2(15) . . ?
Zr6 O2H Zr3 101.4(16) . . ?
Zr1 O2H H2H 112.3 . . ?
Zr6 O2H H2H 112.3 . . ?
Zr3 O2H H2H 112.3 . . ?
Zr2 O3 Zr1 123.8(18) . . ?
Zr2 O3 Zr3 113.1(15) . . ?
Zr1 O3 Zr3 109.0(14) . . ?
C44A C46A H46G 109.5 . . ?
C44A C46A H46H 109.5 . . ?
H46G C46A H46H 109.5 . . ?
C44A C46A H46I 109.5 . . ?
H46G C46A H46I 109.5 . . ?
H46H C46A H46I 109.5 . . ?
C44A C46A H46J 109.5 . . ?
C44A C46A H46K 109.5 . . ?
H46J C46A H46K 109.5 . . ?
C44A C46A H46L 109.5 . . ?
H46J C46A H46L 109.5 . . ?
H46K C46A H46L 109.5 . . ?
C44 C45A H45G 109.5 . . ?
C44 C45A H45H 109.5 . . ?
H45G C45A H45H 109.5 . . ?
C44 C45A H45I 109.5 . . ?
H45G C45A H45I 109.5 . . ?
H45H C45A H45I 109.5 . . ?
H45J C45A H45K 109.5 . . ?
H45J C45A H45L 109.5 . . ?
H45K C45A H45L 109.5 . . ?
C45 C44A C46A 146(4) . . ?
C45 C44A C42 115(4) . . ?
C46A C44A C42 98(3) . . ?
C45 C44A H44A 93.5 . . ?
C46A C44A H44A 93.5 . . ?
C42 C44A H44A 93.5 . . ?
C34A C36A H36G 109.5 . . ?
C34A C36A H36H 109.5 . . ?
H36G C36A H36H 109.5 . . ?
C34A C36A H36I 109.5 . . ?
H36G C36A H36I 109.5 . . ?
H36H C36A H36I 109.5 . . ?
C34A C36A H36J 109.5 . . ?
C34A C36A H36K 109.5 . . ?
H36J C36A H36K 109.5 . . ?
C34A C36A H36L 109.5 . . ?
H36J C36A H36L 109.5 . . ?
H36K C36A H36L 109.5 . . ?
C36A C34A C32 134(6) . . ?
C36A C34A C35A 125(6) . . ?
C32 C34A C35A 99(5) . . ?
C36A C34A H34A 95.0 . . ?
C32 C34A H34A 95.0 . . ?
C35A C34A H34A 95.0 . . ?
C34A C35A H35G 109.5 . . ?
C34A C35A H35H 109.5 . . ?
H35G C35A H35H 109.5 . . ?
C34A C35A H35I 109.5 . . ?
H35G C35A H35I 109.5 . . ?
H35H C35A H35I 109.5 . . ?
H35J C35A H35K 109.5 . . ?
H35J C35A H35L 109.5 . . ?
H35K C35A H35L 109.5 . . ?
C14A C16A H16G 109.5 . . ?
C14A C16A H16H 109.5 . . ?
H16G C16A H16H 109.5 . . ?
C14A C16A H16I 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
C14A C16A H16J 109.5 . . ?
C14A C16A H16K 109.5 . . ?
H16J C16A H16K 109.5 . . ?
C14A C16A H16L 109.5 . . ?
H16J C16A H16L 109.5 . . ?
H16K C16A H16L 109.5 . . ?
C16A C14A C12 131(7) . . ?
C16A C14A C15A 101(5) . . ?
C12 C14A C15A 115(5) . . ?
C16A C14A H14A 101.8 . . ?
C12 C14A H14A 101.8 . . ?
C15A C14A H14A 101.8 . . ?
C71 O78 Zr2 127(3) . . ?
C84 C85 H85G 109.5 . . ?
C84 C85 H85H 109.5 . . ?
H85G C85 H85H 109.5 . . ?
C84 C85 H85I 109.5 . . ?
H85G C85 H85I 109.5 . . ?
H85H C85 H85I 109.5 . . ?
H85J C85 H85K 109.5 . . ?
H85J C85 H85L 109.5 . . ?
H85K C85 H85L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O4 2.04(4) . ?
Zr1 O3 2.05(3) . ?
Zr1 O2H 2.05(4) . ?
Zr1 O1 2.08(5) . ?
Zr1 O6W 2.16(3) . ?
Zr1 O7W 2.18(3) . ?
Zr1 O1H 2.19(4) . ?
Zr1 O3H 2.26(4) . ?
Zr1 O2 2.29(9) . ?
Zr1 O88 2.30(2) . ?
Zr1 O4H 2.34(3) . ?
Zr1 O18 2.35(2) . ?
Zr2 O3 1.94(3) . ?
Zr2 O4 2.03(4) . ?
Zr2 O5 2.10(2) . ?
Zr2 O8 2.19(3) . ?
Zr2 O8H 2.13(4) . ?
Zr2 O5H 2.18(4) . ?
Zr2 O5W 2.19(3) . ?
Zr2 O4W 2.24(3) . ?
Zr2 O29 2.30(3) . ?
Zr2 O78 2.31(3) . ?
Zr2 O4H 2.32(3) . ?
Zr2 O3H 2.38(4) . ?
Zr3 O2 1.58(9) . ?
Zr3 O8 1.97(3) . ?
Zr3 O7 2.14(5) . ?
Zr3 O39 2.18(2) . ?
Zr3 O7H 2.20(5) . ?
Zr3 O19 2.19(2) . ?
Zr3 O48 2.22(2) . ?
Zr3 O3H 2.22(4) . ?
Zr3 O28 2.23(2) . ?
Zr3 O3 2.25(3) . ?
Zr3 O2H 2.35(4) . ?
Zr3 O8H 2.42(4) . ?
Zr4 O6 2.00(4) . ?
Zr4 O8 2.04(3) . ?
Zr4 O7 2.07(5) . ?
Zr4 O8H 2.19(4) . ?
Zr4 O5 2.14(2) . ?
Zr4 O2W 2.16(3) . ?
Zr4 O3W 2.21(2) . ?
Zr4 O7H 2.22(4) . ?
Zr4 O5H 2.23(4) . ?
Zr4 O68 2.265(17) . ?
Zr4 O38 2.27(2) . ?
Zr4 O6H 2.31(3) . ?
Zr5 O6 2.02(4) . ?
Zr5 O5 2.03(2) . ?
Zr5 O4 2.11(4) . ?
Zr5 O59 2.16(2) . ?
Zr5 O89 2.16(2) . ?
Zr5 O1 2.18(5) . ?
Zr5 O69 2.20(2) . ?
Zr5 O79 2.19(2) . ?
Zr5 O6H 2.30(3) . ?
Zr5 O4H 2.36(3) . ?
Zr5 O1H 2.37(4) . ?
Zr5 O5H 2.47(4) . ?
Zr6 O7 1.98(5) . ?
Zr6 O1 2.07(5) . ?
Zr6 O6 2.14(4) . ?
Zr6 O2H 2.17(4) . ?
Zr6 O1H 2.21(4) . ?
Zr6 O1W 2.20(2) . ?
Zr6 O8W 2.20(2) . ?
Zr6 O6H 2.23(3) . ?
Zr6 O49 2.269(19) . ?
Zr6 O7H 2.26(5) . ?
Zr6 O58 2.26(2) . ?
Zr6 O2 2.32(9) . ?
O4H H4H 1.0000 . ?
O3H H3H 1.0000 . ?
O1W H1WA 0.9076 . ?
O1W H1WB 0.8765 . ?
O2W H2WA 0.8235 . ?
O2W H2WB 0.7859 . ?
O3W H3WA 0.8572 . ?
O3W H3WB 0.8493 . ?
O4W H4WA 0.8485 . ?
O4W H4WB 0.8777 . ?
O5W H5WA 0.9760 . ?
O5W H5WB 0.7945 . ?
O6W H6WA 0.8133 . ?
O6W H6WB 0.9028 . ?
O7W H7WA 0.8776 . ?
O7W H7WB 0.8538 . ?
O8W H8WA 0.8428 . ?
O8W H8WB 0.8572 . ?
O18 C11 1.19(4) . ?
O19 C11 1.28(4) . ?
C11 C12 1.59(4) . ?
C12 N13 1.44(5) . ?
C12 C14A 1.42(8) . ?
C12 C14 1.69(6) . ?
C12 H12 1.0000 . ?
C12 H12A 1.0000 . ?
N13 H13A 0.8911 . ?
N13 H13B 0.8284 . ?
N13 H13C 0.9429 . ?
C14 C15 1.57(12) . ?
C14 C16 1.84(9) . ?
C14 H14 1.0000 . ?
C15A C14A 1.63(9) . ?
C15A H15I 0.9800 . ?
C15A H15H 0.9800 . ?
C15A H15L 0.9800 . ?
C15A H15K 0.9800 . ?
C15A H15J 0.9800 . ?
C15A H15G 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15F 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15A 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
O28 C21 1.19(5) . ?
O29 C21 1.24(5) . ?
C21 C22 1.53(6) . ?
C21 C22A 1.63(6) . ?
C22 N23 1.40(6) . ?
C22 C24 1.66(6) . ?
C22 H22 1.0000 . ?
N23 C22A 1.79(7) . ?
N23 H23A 0.9113 . ?
N23 H23B 0.9024 . ?
N23 H23C 0.8691 . ?
C25 C24 1.56(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C24 C26 1.51(6) . ?
C24 H24 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
O38 C31 1.21(3) . ?
O39 C31 1.30(3) . ?
C31 C32 1.59(4) . ?
C32 N33 1.36(4) . ?
C32 C34A 1.39(8) . ?
C32 C34 1.49(8) . ?
C32 H32A 1.0000 . ?
C32 H32 1.0000 . ?
N33 H33A 0.8878 . ?
N33 H33B 0.8968 . ?
N33 H33C 0.8583 . ?
C36 C34 1.40(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C34 C35 1.53(9) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
O48 C41 1.35(4) . ?
O49 C41 1.23(4) . ?
C41 C42 1.43(4) . ?
C42 N43 1.51(4) . ?
C42 C44 1.52(4) . ?
C42 C44A 1.69(5) . ?
C42 H42 1.0000 . ?
C42 H42A 1.0000 . ?
N43 H43A 0.8523 . ?
N43 H43B 0.8906 . ?
N43 H43C 0.8945 . ?
C44 C46 1.35(6) . ?
C44 C45A 1.45(7) . ?
C44 H44 1.0000 . ?
C45 C44A 1.45(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
O58 C51 1.21(4) . ?
O59 C51 1.37(4) . ?
C51 C52 1.57(4) . ?
C52 C54A 1.31(11) . ?
C52 N53 1.44(5) . ?
C52 C54 1.57(5) . ?
C52 H52 1.0000 . ?
C52 H52A 1.0000 . ?
N53 H53A 0.8766 . ?
N53 H53B 0.8998 . ?
N53 H53C 0.8946 . ?
C54 C56 1.58(8) . ?
C54 C55 1.9(2) . ?
C54 H54 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
O68 C61 1.28(4) . ?
O69 C61 1.22(4) . ?
C61 C62 1.54(4) . ?
C62 N63 1.44(4) . ?
C62 C64 1.55(4) . ?
C62 H62 1.0000 . ?
N63 H63A 0.8814 . ?
N63 H63B 0.9408 . ?
N63 H63C 0.8697 . ?
C64 C66 1.39(7) . ?
C64 C65 1.54(5) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 H65D 0.9800 . ?
C65 H65E 0.9800 . ?
C65 H65F 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 H66D 0.9800 . ?
C66 H66E 0.9800 . ?
C66 H66F 0.9800 . ?
O79 C71 1.15(5) . ?
C71 O78 1.27(5) . ?
C71 C72 1.62(4) . ?
C72 N73 1.42(6) . ?
C72 C74 1.38(6) . ?
C72 C74A 1.60(6) . ?
C72 H72 1.0000 . ?
C72 H72A 1.0000 . ?
N73 H73A 0.9069 . ?
N73 H73B 0.9133 . ?
N73 H73C 0.8989 . ?
C74 C76 1.54(3) . ?
C74 C75 1.54(3) . ?
C74 H74 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 H76D 0.9800 . ?
C76 H76E 0.9800 . ?
C76 H76F 0.9800 . ?
C75 C74A 1.54(3) . ?
C75 H75E 0.9800 . ?
C75 H75F 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75D 0.9800 . ?
C75 H75K 0.9800 . ?
C75 H75L 0.9800 . ?
C75 H75I 0.9800 . ?
C75 H75G 0.9800 . ?
C75 H75J 0.9800 . ?
C75 H75H 0.9800 . ?
O88 C81 1.32(4) . ?
O89 C81 1.18(5) . ?
C81 C82 1.50(5) . ?
C82 N83 1.50(4) . ?
C82 C84A 1.48(5) . ?
C82 C84 1.74(9) . ?
C82 H82 1.0000 . ?
C82 H82A 1.0000 . ?
N83 H83A 0.9130 . ?
N83 H83B 0.8840 . ?
N83 H83C 0.8956 . ?
C84 C85 1.52(10) . ?
C84 C86 1.69(11) . ?
C84 H84 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 H86D 0.9800 . ?
C86 H86E 0.9800 . ?
C86 H86F 0.9800 . ?
C74A C76A 1.54(3) . ?
C74A H74A 1.0000 . ?
C76A H76G 0.9800 . ?
C76A H76H 0.9800 . ?
C76A H76I 0.9800 . ?
C76A H76J 0.9800 . ?
C76A H76K 0.9800 . ?
C76A H76L 0.9800 . ?
C55A C54A 1.41(13) . ?
C55A H55G 0.9800 . ?
C55A H55H 0.9800 . ?
C55A H55I 0.9800 . ?
C55A H55J 0.9800 . ?
C55A H55K 0.9800 . ?
C55A H55L 0.9800 . ?
C54A C56A 1.73(12) . ?
C54A H54A 1.0000 . ?
C56A H56G 0.9800 . ?
C56A H56H 0.9800 . ?
C56A H56I 0.9800 . ?
C56A H56J 0.9800 . ?
C56A H56K 0.9800 . ?
C56A H56L 0.9800 . ?
C85A C84A 1.45(13) . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C84A C86A 1.61(8) . ?
C84A H84A 1.0000 . ?
C86A H86G 0.9800 . ?
C86A H86H 0.9800 . ?
C86A H86I 0.9800 . ?
C86A H86J 0.9800 . ?
C86A H86K 0.9800 . ?
C86A H86L 0.9800 . ?
C22A C24A 1.52(7) . ?
C22A H22A 1.0000 . ?
C24A C26A 1.50(8) . ?
C24A C25A 1.51(7) . ?
C24A H24A 1.0000 . ?
C25A H25G 0.9800 . ?
C25A H25H 0.9800 . ?
C25A H25I 0.9800 . ?
C25A H25J 0.9800 . ?
C25A H25K 0.9800 . ?
C25A H25L 0.9800 . ?
C26A H26G 0.9800 . ?
C26A H26H 0.9800 . ?
C26A H26I 0.9800 . ?
C26A H26J 0.9800 . ?
C26A H26K 0.9800 . ?
C26A H26L 0.9800 . ?
O7H H7H 1.0000 . ?
O8H H8H 1.0000 . ?
O5H H5H 1.0000 . ?
O6H H6H 1.0000 . ?
O1H H1H 1.0000 . ?
O2H H2H 1.0000 . ?
C46A C44A 1.61(6) . ?
C46A H46G 0.9800 . ?
C46A H46H 0.9800 . ?
C46A H46I 0.9800 . ?
C46A H46J 0.9800 . ?
C46A H46K 0.9800 . ?
C46A H46L 0.9800 . ?
C45A H45G 0.9800 . ?
C45A H45H 0.9800 . ?
C45A H45I 0.9800 . ?
C45A H45J 0.9800 . ?
C45A H45K 0.9800 . ?
C45A H45L 0.9800 . ?
C44A H44A 1.0000 . ?
C36A C34A 1.31(9) . ?
C36A H36G 0.9800 . ?
C36A H36H 0.9800 . ?
C36A H36I 0.9800 . ?
C36A H36J 0.9800 . ?
C36A H36K 0.9800 . ?
C36A H36L 0.9800 . ?
C34A C35A 1.96(12) . ?
C34A H34A 1.0000 . ?
C35A H35G 0.9800 . ?
C35A H35H 0.9800 . ?
C35A H35I 0.9800 . ?
C35A H35J 0.9800 . ?
C35A H35K 0.9800 . ?
C35A H35L 0.9800 . ?
C16A C14A 1.39(9) . ?
C16A H16G 0.9800 . ?
C16A H16H 0.9800 . ?
C16A H16I 0.9800 . ?
C16A H16J 0.9800 . ?
C16A H16K 0.9800 . ?
C16A H16L 0.9800 . ?
C14A H14A 1.0000 . ?
C85 H85G 0.9800 . ?
C85 H85H 0.9800 . ?
C85 H85I 0.9800 . ?
C85 H85J 0.9800 . ?
C85 H85K 0.9800 . ?
C85 H85L 0.9800 . ?
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
O1W H1WA Cl3^b 0.91 2.28 3.18(2) 169.3 1_565 yes
O1W H1WA Cl20^a 0.91 2.34 2.96(2) 125.1 1_565 yes
O1W H1WB Cl2^b 0.88 2.29 3.13(2) 160.7 1_565 yes
O1W H1WB Cl1^a 0.88 2.36 3.14(2) 147.8 1_565 yes
O2W H2WA Cl3^b 0.82 2.43 3.21(3) 158.7 1_565 yes
O2W H2WA O15W^a 0.82 2.27 2.89(4) 132.3 . yes
O2W H2WA O14W^b 0.82 1.90 2.58(6) 140.3 . yes
O2W H2WB Cl1^a 0.79 2.93 3.46(3) 126.2 1_565 yes
O2W H2WB O12W^b 0.79 1.85 2.63(5) 169.3 . yes
O2W H2WB O13W^a 0.79 2.56 3.22(5) 143.2 . yes
O3W H3WA Cl17^b 0.86 2.20 3.00(3) 157.0 1_655 yes
O3W H3WA Cl16^a 0.86 2.28 3.11(4) 162.9 1_655 yes
O3W H3WA O16W^b 0.86 2.53 3.09(7) 123.6 . yes
O3W H3WB Cl13 0.85 2.19 3.03(2) 168.1 1_655 yes
O4W H4WA Cl10^b 0.85 2.21 3.05(3) 173.0 1_655 yes
O4W H4WA Cl9^a 0.85 2.32 3.12(3) 158.2 1_655 yes
O4W H4WB Cl6^a 0.88 2.16 3.02(3) 167.7 . yes
O4W H4WB Cl5^b 0.88 2.42 3.28(3) 164.6 . yes
O5W H5WA Cl20^a 0.98 2.30 3.25(4) 164.9 . yes
O5W H5WB Cl2^b 0.79 2.95 3.46(3) 124.1 . yes
O5W H5WB O11W 0.79 2.16 2.95(4) 169.2 1_545 yes
O6W H6WA Cl19 0.81 2.69 3.21(3) 123.9 1_445 yes
O6W H6WA Cl21 0.81 2.27 3.06(3) 167.1 . yes
O6W H6WB Cl4^b 0.90 2.15 3.06(3) 176.8 . yes
O7W H7WA Cl6^a 0.88 2.19 3.05(3) 166.4 1_455 yes
O7W H7WA Cl5^b 0.88 2.32 3.12(3) 151.6 1_455 yes
O7W H7WA O9W^a 0.88 2.42 3.00(5) 123.8 . yes
O7W H7WB Cl10^b 0.85 2.27 3.12(3) 174.6 . yes
O7W H7WB Cl9^a 0.85 2.22 3.04(4) 159.2 . yes
O8W H8WA Cl13 0.84 2.27 3.10(3) 171.2 . yes
O8W H8WB Cl17^b 0.86 2.21 3.02(3) 156.9 . yes
O8W H8WB Cl16^a 0.86 2.30 3.14(4) 164.9 . yes
O8W H8WB O10W^b 0.86 2.65 3.16(7) 119.2 . yes
N13 H13A O18 0.89 2.22 2.69(4) 111.9 . yes
N13 H13A Cl19 0.89 2.50 3.19(4) 134.9 1_445 yes
N13 H13B Cl18 0.83 2.36 3.10(3) 148.8 1_445 yes
N13 H13B Cl5^b 0.83 2.88 3.32(5) 115.3 1_455 yes
N13 H13C Cl7 0.94 2.35 3.23(4) 153.8 . yes
N23 H23A Cl18 0.91 2.32 3.07(5) 139.7 1_545 yes
N23 H23B Cl6^a 0.90 2.36 3.19(4) 154.8 . yes
N23 H23B Cl5^b 0.90 2.25 3.03(4) 144.5 . yes
N23 H23C Cl3^b 0.87 2.55 3.40(7) 166.9 . yes
N23 H23C Cl20^a 0.87 2.01 2.79(7) 149.4 . yes
C32 H32^a Cl16^a 1.00 2.78 3.61(4) 141.0 1_655 yes
N33 H33A Cl17^b 0.89 2.96 3.55(3) 126.0 1_655 yes
N33 H33A Cl19 0.89 2.67 3.34(3) 133.0 . yes
N33 H33B Cl7 0.90 2.31 3.19(3) 165.7 1_665 yes
N33 H33C Cl18 0.86 2.44 3.18(3) 143.9 . yes
N43 H43A Cl4^b 0.85 2.48 3.23(4) 147.0 1_565 yes
N43 H43A Cl20^a 0.85 2.64 3.38(4) 146.0 1_565 yes
N43 H43B Cl7 0.89 2.28 3.07(3) 147.9 1_565 yes
N43 H43C Cl17^b 0.89 2.28 3.09(3) 149.2 . yes
N43 H43C Cl16^a 0.89 2.45 3.24(4) 147.2 . yes
C52 H52A^b Cl13 1.00 2.85 3.58(4) 130.0 . yes
N53 H53A Cl15^a 0.88 2.21 3.03(3) 154.2 . yes
N53 H53A Cl14^b 0.88 2.32 3.17(4) 163.0 . yes
N53 H53B Cl2^b 0.90 2.50 3.34(3) 156.1 1_565 yes
N53 H53B Cl1^a 0.90 2.61 3.37(4) 143.1 1_565 yes
N53 H53C Cl13 0.89 2.64 3.31(3) 132.5 . yes
C62 H62 Cl11^b 1.00 2.94 3.60(3) 125.1 1_665 yes
N63 H63A Cl15^a 0.88 2.55 3.29(3) 141.1 1_655 yes
N63 H63A Cl14^b 0.88 2.33 3.10(3) 145.8 1_655 yes
N63 H63B Cl13 0.94 2.38 3.31(4) 168.0 1_655 yes
N63 H63C Cl21 0.87 2.71 3.33(3) 129.8 1_665 yes
N63 H63C O12W^b 0.87 2.08 2.90(5) 158.2 . yes
N73 H73A Cl11^b 0.91 2.18 3.06(4) 165.7 1_655 yes
N73 H73A Cl12^a 0.91 2.31 3.20(5) 166.0 1_655 yes
N73 H73B Cl2^b 0.91 1.98 2.78(5) 145.3 . yes
N73 H73B Cl1^a 0.91 2.76 3.45(5) 133.1 . yes
N73 H73C Cl10^b 0.90 2.48 3.25(4) 143.2 1_655 yes
N73 H73C Cl9^a 0.90 2.38 3.20(5) 152.7 1_655 yes
N73 H73C O13W^a 0.90 2.28 2.85(7) 121.5 1_545 yes
N83 H83A Cl15^a 0.91 2.42 3.14(4) 136.1 1_545 yes
N83 H83A Cl14^b 0.91 2.67 3.47(4) 147.3 1_545 yes
N83 H83B Cl11^b 0.88 2.72 3.17(4) 112.8 . yes
N83 H83B Cl10^b 0.88 2.64 3.23(3) 124.8 . yes
N83 H83B Cl12^a 0.88 2.63 3.14(4) 117.5 . yes
N83 H83B Cl9^a 0.88 2.54 3.05(4) 117.6 . yes
N83 H83C Cl21 0.90 2.41 3.14(3) 139.0 . yes
C84^a H84^a Cl12^a 1.00 2.77 3.61(8) 141.7 . yes
O8H^b H8H^b O16W^b 1.00 1.82 2.80(8) 166.0 . yes
O2H^b H2H^b O10W^b 1.00 1.86 2.84(7) 167.9 . yes
C44A^b H44A^b O48 1.00 2.61 3.10(5) 110.3 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Zr3 O2 Zr6 -73(5) . . . . ?
O39 Zr3 O2 Zr6 3(9) . . . . ?
O7H Zr3 O2 Zr6 -8(4) . . . . ?
O19 Zr3 O2 Zr6 137(5) . . . . ?
O48 Zr3 O2 Zr6 64(5) . . . . ?
O3H Zr3 O2 Zr6 -148(6) . . . . ?
O28 Zr3 O2 Zr6 -161(2) . . . . ?
O8 Zr3 O2 Zr1 77(5) . . . . ?
O39 Zr3 O2 Zr1 154(3) . . . . ?
O7H Zr3 O2 Zr1 143(6) . . . . ?
O19 Zr3 O2 Zr1 -72(5) . . . . ?
O48 Zr3 O2 Zr1 -145(5) . . . . ?
O3H Zr3 O2 Zr1 2(4) . . . . ?
O28 Zr3 O2 Zr1 -10(9) . . . . ?
Zr1 O18 C11 O19 25(6) . . . . ?
Zr1 O18 C11 C12 172(3) . . . . ?
Zr3 O19 C11 O18 -28(6) . . . . ?
Zr3 O19 C11 C12 -175(2) . . . . ?
O18 C11 C12 N13 50(5) . . . . ?
O19 C11 C12 N13 -158(3) . . . . ?
O18 C11 C12 C14A -180(5) . . . . ?
O19 C11 C12 C14A -28(5) . . . . ?
O18 C11 C12 C14 168(4) . . . . ?
O19 C11 C12 C14 -40(4) . . . . ?
N13 C12 C14 C15 69(7) . . . . ?
C11 C12 C14 C15 -47(7) . . . . ?
N13 C12 C14 C16 -64(4) . . . . ?
C11 C12 C14 C16 180(3) . . . . ?
Zr3 O28 C21 O29 -2(6) . . . . ?
Zr3 O28 C21 C22 -155(3) . . . . ?
Zr3 O28 C21 C22A 173(2) . . . . ?
Zr2 O29 C21 O28 -1(6) . . . . ?
Zr2 O29 C21 C22 156(3) . . . . ?
Zr2 O29 C21 C22A -175(3) . . . . ?
O28 C21 C22 N23 -161(5) . . . . ?
O29 C21 C22 N23 40(5) . . . . ?
O28 C21 C22 C24 -48(5) . . . . ?
O29 C21 C22 C24 153(3) . . . . ?
N23 C22 C24 C26 -68(5) . . . . ?
C21 C22 C24 C26 171(3) . . . . ?
N23 C22 C24 C25 45(5) . . . . ?
C21 C22 C24 C25 -75(4) . . . . ?
Zr4 O38 C31 O39 -9(4) . . . . ?
Zr4 O38 C31 C32 168.7(19) . . . . ?
Zr3 O39 C31 O38 0(4) . . . . ?
Zr3 O39 C31 C32 -177.7(18) . . . . ?
O38 C31 C32 N33 30(4) . . . . ?
O39 C31 C32 N33 -153(2) . . . . ?
O38 C31 C32 C34A 173(5) . . . . ?
O39 C31 C32 C34A -10(6) . . . . ?
O38 C31 C32 C34 172(4) . . . . ?
O39 C31 C32 C34 -11(5) . . . . ?
N33 C32 C34 C35 59(7) . . . . ?
C31 C32 C34 C35 -75(6) . . . . ?
N33 C32 C34 C36 -144(6) . . . . ?
C31 C32 C34 C36 81(8) . . . . ?
Zr6 O49 C41 O48 -9(5) . . . . ?
Zr6 O49 C41 C42 166(2) . . . . ?
Zr3 O48 C41 O49 1(5) . . . . ?
Zr3 O48 C41 C42 -174(2) . . . . ?
O49 C41 C42 N43 9(4) . . . . ?
O48 C41 C42 N43 -176(3) . . . . ?
O49 C41 C42 C44 142(4) . . . . ?
O48 C41 C42 C44 -43(4) . . . . ?
O49 C41 C42 C44A 118(4) . . . . ?
O48 C41 C42 C44A -67(4) . . . . ?
C41 C42 C44 C46 68(6) . . . . ?
N43 C42 C44 C46 -164(5) . . . . ?
C41 C42 C44 C45A -55(5) . . . . ?
N43 C42 C44 C45A 74(4) . . . . ?
Zr6 O58 C51 O59 12(7) . . . . ?
Zr6 O58 C51 C52 -180(3) . . . . ?
Zr5 O59 C51 O58 -11(7) . . . . ?
Zr5 O59 C51 C52 -180(2) . . . . ?
O58 C51 C52 C54A 180(7) . . . . ?
O59 C51 C52 C54A -10(9) . . . . ?
O58 C51 C52 N53 31(5) . . . . ?
O59 C51 C52 N53 -159(3) . . . . ?
O58 C51 C52 C54 152(4) . . . . ?
O59 C51 C52 C54 -38(5) . . . . ?
N53 C52 C54 C56 61(5) . . . . ?
C51 C52 C54 C56 -59(5) . . . . ?
N53 C52 C54 C55 -44(8) . . . . ?
C51 C52 C54 C55 -164(7) . . . . ?
Zr5 O69 C61 O68 -7(7) . . . . ?
Zr5 O69 C61 C62 -169.6(19) . . . . ?
Zr4 O68 C61 O69 3(7) . . . . ?
Zr4 O68 C61 C62 166.4(18) . . . . ?
O69 C61 C62 N63 180(3) . . . . ?
O68 C61 C62 N63 16(5) . . . . ?
O69 C61 C62 C64 -51(5) . . . . ?
O68 C61 C62 C64 145(4) . . . . ?
N63 C62 C64 C66 60(4) . . . . ?
C61 C62 C64 C66 -63(4) . . . . ?
N63 C62 C64 C65 -69(5) . . . . ?
C61 C62 C64 C65 168(4) . . . . ?
Zr5 O79 C71 O78 3(8) . . . . ?
Zr5 O79 C71 C72 179(2) . . . . ?
O79 C71 C72 N73 -169(4) . . . . ?
O78 C71 C72 N73 8(5) . . . . ?
O79 C71 C72 C74 -37(6) . . . . ?
O78 C71 C72 C74 140(4) . . . . ?
O79 C71 C72 C74A -18(6) . . . . ?
O78 C71 C72 C74A 159(4) . . . . ?
N73 C72 C74 C76 54(4) . . . . ?
C71 C72 C74 C76 -78(5) . . . . ?
N73 C72 C74 C75 -53(5) . . . . ?
C71 C72 C74 C75 174(4) . . . . ?
Zr5 O89 C81 O88 7(8) . . . . ?
Zr5 O89 C81 C82 -173(4) . . . . ?
Zr1 O88 C81 O89 -13(8) . . . . ?
Zr1 O88 C81 C82 167(3) . . . . ?
O89 C81 C82 N83 -175(4) . . . . ?
O88 C81 C82 N83 4(7) . . . . ?
O89 C81 C82 C84A -14(8) . . . . ?
O88 C81 C82 C84A 166(5) . . . . ?
O89 C81 C82 C84 -58(6) . . . . ?
O88 C81 C82 C84 122(4) . . . . ?
N83 C82 C84 C85 -162(5) . . . . ?
C81 C82 C84 C85 73(7) . . . . ?
N83 C82 C84 C86 81(6) . . . . ?
C81 C82 C84 C86 -44(6) . . . . ?
N73 C72 C74A C75 -26(5) . . . . ?
C71 C72 C74A C75 -173(4) . . . . ?
N73 C72 C74A C76A 75(4) . . . . ?
C71 C72 C74A C76A -72(4) . . . . ?
N53 C52 C54A C55A -21(15) . . . . ?
C51 C52 C54A C55A -167(9) . . . . ?
N53 C52 C54A C56A 83(7) . . . . ?
C51 C52 C54A C56A -63(9) . . . . ?
N83 C82 C84A C85A -5(10) . . . . ?
C81 C82 C84A C85A -165(7) . . . . ?
N83 C82 C84A C86A 79(6) . . . . ?
C81 C82 C84A C86A -81(5) . . . . ?
O28 C21 C22A C24A -58(5) . . . . ?
O29 C21 C22A C24A 117(5) . . . . ?
O28 C21 C22A N23 172(3) . . . . ?
O29 C21 C22A N23 -13(5) . . . . ?
C21 C22A C24A C26A 168(4) . . . . ?
N23 C22A C24A C26A -76(6) . . . . ?
C21 C22A C24A C25A -54(7) . . . . ?
N23 C22A C24A C25A 61(7) . . . . ?
C41 C42 C44A C45 -39(6) . . . . ?
N43 C42 C44A C45 75(5) . . . . ?
C41 C42 C44A C46A 150(3) . . . . ?
N43 C42 C44A C46A -96(3) . . . . ?
N33 C32 C34A C36A -65(10) . . . . ?
C31 C32 C34A C36A 153(7) . . . . ?
N33 C32 C34A C35A 97(5) . . . . ?
C31 C32 C34A C35A -45(7) . . . . ?
N13 C12 C14A C16A -57(9) . . . . ?
C11 C12 C14A C16A 176(6) . . . . ?
N13 C12 C14A C15A 77(6) . . . . ?
C11 C12 C14A C15A -50(7) . . . . ?
O79 C71 O78 Zr2 -10(8) . . . . ?
C72 C71 O78 Zr2 174(2) . . . . ?
