#------------------------------------------------------------------------------
#$Date: 2024-12-06 16:26:37 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572614.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_1572614
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(C9H11NO3)8(OH)4(O)4(OH2)8]Cl12.25(H2O)'
_chemical_formula_moiety         'C72 H108 O40 N8 Zr6, 12Cl, 25(H2O)'
_chemical_formula_sum            'C72 H158 Cl12 N8 O65 Zr6'
_chemical_formula_weight         3148.77
_chemical_name_systematic
'bis[octa(mu-D-tyrosine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/25)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.1804(2)
_cell_length_b                   26.0321(2)
_cell_length_c                   17.6857(2)
_cell_measurement_reflns_used    30330
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.393
_cell_measurement_theta_min      1.723
_cell_measurement_wavelength     0.71073
_cell_volume                     12974.1(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.939
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.393
_diffrn_reflns_theta_min         1.723
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.980
_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    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             6440
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 8911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         26747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0500
_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)+(0.0669P)²+26.0490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                22910
_reflns_number_total             26747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00969j2.cif
_cod_data_source_block           D-ZrTyr
_cod_depositor_comments
'Adding full bibliography for 1572610--1572614.cif.'
_cod_database_code               1572614
_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'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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 0.45297(2) 0.41859(2) 0.04630(4) 0.01660(15) Uani 1 1 d . . . . .
Zr2 Zr 0.57532(2) 0.44919(2) 0.04523(4) 0.01636(15) Uani 1 1 d . . . . .
Zr3 Zr 0.500000 0.500000 0.18432(5) 0.01539(19) Uani 1 2 d S T P . .
Zr4 Zr 0.500000 0.500000 -0.09419(5) 0.01662(19) Uani 1 2 d S T P . .
O1 O 0.51218(16) 0.44392(18) 0.1055(3) 0.0152(10) Uani 1 1 d . . . . .
O2 O 0.42865(18) 0.48243(17) 0.1220(3) 0.0161(10) Uani 1 1 d . . . . .
H2 H 0.400313 0.475448 0.154455 0.019 Uiso 1 1 calc R U . . .
O3 O 0.51682(18) 0.42289(18) -0.0300(3) 0.0184(11) Uani 1 1 d . . . . .
H3 H 0.519522 0.393867 -0.051917 0.022 Uiso 1 1 d . U . . .
O4 O 0.44835(18) 0.48688(17) -0.0137(3) 0.0175(11) Uani 1 1 d . . . . .
O1W O 0.3773(2) 0.3996(2) 0.0502(3) 0.0289(12) Uani 1 1 d . . . . .
H11W H 0.365465 0.386072 0.011058 0.043 Uiso 1 1 d . U . . .
H12W H 0.361001 0.387255 0.087219 0.043 Uiso 1 1 d . U . . .
O2W O 0.4781(2) 0.33883(18) 0.0458(3) 0.0244(12) Uani 1 1 d . . . . .
H21W H 0.463803 0.312233 0.067918 0.037 Uiso 1 1 d . U . . .
H22W H 0.490218 0.327257 0.002771 0.037 Uiso 1 1 d . U . . .
O3W O 0.5940(2) 0.36705(19) 0.0358(3) 0.0254(12) Uani 1 1 d . . . . .
H31W H 0.597644 0.346277 0.074130 0.038 Uiso 1 1 d . U . . .
H32W H 0.616546 0.356058 0.005469 0.038 Uiso 1 1 d . U . . .
O4W O 0.65000(19) 0.4707(2) 0.0538(3) 0.0246(12) Uani 1 1 d . . . . .
H41W H 0.666460 0.482511 0.016829 0.037 Uiso 1 1 d . U . . .
H42W H 0.670824 0.460506 0.085598 0.037 Uiso 1 1 d . U . . .
C11 C 0.4458(3) 0.3967(3) 0.2274(4) 0.0216(17) Uani 1 1 d . . . . .
C12 C 0.4287(3) 0.3599(3) 0.2904(5) 0.0259(18) Uani 1 1 d . . . . .
H12 H 0.457247 0.342947 0.313120 0.031 Uiso 1 1 calc R U . . .
N13 N 0.3989(3) 0.3194(3) 0.2546(4) 0.0321(17) Uani 1 1 d . . . . .
H13A H 0.384569 0.300356 0.291155 0.048 Uiso 1 1 calc R U . . .
H13B H 0.417589 0.298652 0.225691 0.048 Uiso 1 1 calc R U . . .
H13C H 0.376484 0.334406 0.224957 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4023(4) 0.3876(3) 0.3530(5) 0.035(2) Uani 1 1 d . . . . .
H14A H 0.423490 0.413645 0.375723 0.042 Uiso 1 1 calc R U . . .
H14B H 0.374747 0.405814 0.330850 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3851(4) 0.3524(3) 0.4137(5) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.4150(4) 0.3347(4) 0.4702(5) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.447081 0.345915 0.471006 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3991(3) 0.3010(3) 0.5260(5) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.420318 0.288526 0.563482 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3525(3) 0.2860(3) 0.5260(5) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.3216(3) 0.3041(3) 0.4728(5) 0.033(2) Uani 1 1 d . . . . .
H19 H 0.289259 0.293853 0.474572 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3367(4) 0.3370(3) 0.4163(5) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.314858 0.349234 0.379567 0.043 Uiso 1 1 calc R U . . .
O17 O 0.3375(2) 0.2538(2) 0.5843(4) 0.0325(14) Uani 1 1 d . . . . .
H17A H 0.308294 0.248106 0.579743 0.049 Uiso 1 1 calc R U . . .
O18 O 0.43835(19) 0.38305(18) 0.1605(3) 0.0209(11) Uani 1 1 d . . . . .
O19 O 0.46668(19) 0.43699(19) 0.2499(3) 0.0200(11) Uani 1 1 d . . . . .
C21 C 0.5904(3) 0.4310(3) 0.2256(5) 0.0216(16) Uani 1 1 d . . . . .
C22 C 0.6170(3) 0.4032(3) 0.2877(4) 0.0219(16) Uani 1 1 d . . . . .
H22 H 0.628454 0.428658 0.325867 0.026 Uiso 1 1 calc R U . . .
N23 N 0.6587(3) 0.3755(3) 0.2540(4) 0.0295(16) Uani 1 1 d . . . . .
H23A H 0.648195 0.348305 0.226341 0.044 Uiso 1 1 calc R U . . .
H23B H 0.677929 0.364071 0.291739 0.044 Uiso 1 1 calc R U . . .
H23C H 0.675128 0.397348 0.223614 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5837(3) 0.3640(3) 0.3266(5) 0.032(2) Uani 1 1 d . . . . .
H24A H 0.555542 0.382396 0.346306 0.038 Uiso 1 1 calc R U . . .
H24B H 0.572556 0.338937 0.288428 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6069(4) 0.3356(3) 0.3902(5) 0.035(2) Uani 1 1 d . . . . .
C26 C 0.6098(4) 0.3568(3) 0.4604(6) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.598711 0.390879 0.467533 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6286(5) 0.3302(4) 0.5227(6) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.629633 0.345387 0.571576 0.061 Uiso 1 1 calc R U . . .
C28 C 0.6454(4) 0.2817(4) 0.5102(6) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.6443(4) 0.2591(4) 0.4403(6) 0.042(2) Uani 1 1 d . . . . .
H29 H 0.656864 0.225531 0.433194 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6246(3) 0.2859(3) 0.3796(6) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.623211 0.270368 0.331040 0.044 Uiso 1 1 calc R U . . .
O27 O 0.6649(3) 0.2526(3) 0.5693(4) 0.054(2) Uani 1 1 d . . . . .
H27A H 0.660559 0.267951 0.610524 0.081 Uiso 1 1 calc R U . . .
O28 O 0.60067(18) 0.42133(19) 0.1587(3) 0.0198(11) Uani 1 1 d . . . . .
O29 O 0.55747(19) 0.46052(19) 0.2491(3) 0.0207(11) Uani 1 1 d . . . . .
C31 C 0.4381(3) 0.4007(3) -0.1337(5) 0.0243(17) Uani 1 1 d . . . . .
C32 C 0.4151(3) 0.3663(3) -0.1931(4) 0.0258(18) Uani 1 1 d . . . . .
H32 H 0.382767 0.380361 -0.204027 0.031 Uiso 1 1 calc R U . . .
N33 N 0.4091(3) 0.3142(3) -0.1589(4) 0.0344(18) Uani 1 1 d . . . . .
H33A H 0.438038 0.299009 -0.153972 0.052 Uiso 1 1 calc R U . . .
H33B H 0.390392 0.294667 -0.189405 0.052 Uiso 1 1 calc R U . . .
H33C H 0.395331 0.317251 -0.112638 0.052 Uiso 1 1 calc R U . . .
C34 C 0.4423(3) 0.3627(3) -0.2690(5) 0.031(2) Uani 1 1 d . . . . .
H34A H 0.476389 0.368933 -0.259260 0.037 Uiso 1 1 calc R U . . .
H34B H 0.439061 0.327342 -0.288903 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4257(4) 0.3995(3) -0.3277(5) 0.034(2) Uani 1 1 d . . . . .
C36 C 0.4557(4) 0.4352(5) -0.3592(6) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.486937 0.438829 -0.339723 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4414(5) 0.4659(5) -0.4185(8) 0.072(4) Uani 1 1 d . . . . .
H37 H 0.463212 0.489728 -0.439779 0.086 Uiso 1 1 calc R U . . .
C38 C 0.3961(4) 0.4626(4) -0.4476(6) 0.046(2) Uani 1 1 d . . . . .
C39 C 0.3647(4) 0.4288(4) -0.4172(6) 0.040(2) Uani 1 1 d . . . . .
H39 H 0.333301 0.426443 -0.436362 0.048 Uiso 1 1 calc R U . . .
C40 C 0.3794(4) 0.3972(3) -0.3567(5) 0.036(2) Uani 1 1 d . . . . .
H40 H 0.357420 0.373860 -0.335036 0.043 Uiso 1 1 calc R U . . .
O37 O 0.3846(3) 0.4925(4) -0.5094(4) 0.067(2) Uani 1 1 d . . . . .
H37A H 0.408488 0.495520 -0.537520 0.100 Uiso 1 1 calc R U . . .
O38 O 0.4302(2) 0.38891(19) -0.0663(3) 0.0236(12) Uani 1 1 d . . . . .
O39 O 0.46177(19) 0.43920(19) -0.1571(3) 0.0226(12) Uani 1 1 d . . . . .
C41 C 0.5964(3) 0.4456(3) -0.1360(5) 0.0219(16) Uani 1 1 d . . . . .
C42 C 0.6332(3) 0.4369(3) -0.1986(4) 0.0235(17) Uani 1 1 d . . . . .
H42 H 0.620924 0.410135 -0.234155 0.028 Uiso 1 1 calc R U . . .
N43 N 0.6776(3) 0.4182(3) -0.1646(4) 0.0344(17) Uani 1 1 d . . . . .
H43A H 0.698593 0.410187 -0.201883 0.052 Uiso 1 1 calc R U . . .
H43B H 0.671457 0.389713 -0.136445 0.052 Uiso 1 1 calc R U . . .
H43C H 0.690107 0.443092 -0.134568 0.052 Uiso 1 1 calc R U . . .
C44 C 0.6415(3) 0.4863(3) -0.2426(5) 0.0285(19) Uani 1 1 d . . . . .
H44A H 0.611272 0.497054 -0.266395 0.034 Uiso 1 1 calc R U . . .
H44B H 0.651204 0.513660 -0.206943 0.034 Uiso 1 1 calc R U . . .
C45 C 0.6790(3) 0.4809(3) -0.3033(5) 0.0281(19) Uani 1 1 d . . . . .
C46 C 0.7208(3) 0.5089(3) -0.3009(5) 0.036(2) Uani 1 1 d . . . . .
H46 H 0.726989 0.530572 -0.258843 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7539(3) 0.5058(4) -0.3591(6) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.782235 0.525533 -0.357255 0.050 Uiso 1 1 calc R U . . .
C48 C 0.7452(4) 0.4738(4) -0.4192(5) 0.037(2) Uani 1 1 d . . . . .
C49 C 0.7040(4) 0.4448(3) -0.4227(5) 0.037(2) Uani 1 1 d . . . . .
H49 H 0.698468 0.422755 -0.464570 0.045 Uiso 1 1 calc R U . . .
C50 C 0.6709(3) 0.4483(4) -0.3650(5) 0.035(2) Uani 1 1 d . . . . .
H50 H 0.642613 0.428450 -0.367274 0.042 Uiso 1 1 calc R U . . .
O47 O 0.7782(3) 0.4724(3) -0.4766(4) 0.0483(18) Uani 1 1 d . . . . .
H47A H 0.765268 0.461653 -0.516417 0.072 Uiso 1 1 calc R U . . .
O48 O 0.6092(2) 0.4377(2) -0.0698(3) 0.0236(12) Uani 1 1 d . . . . .
O49 O 0.55635(19) 0.46168(19) -0.1580(3) 0.0213(11) Uani 1 1 d . . . . .
Zr5 Zr 0.93535(3) 0.43424(3) 0.14933(4) 0.01900(16) Uani 1 1 d . . . . .
Zr6 Zr 1.06059(3) 0.43037(3) 0.14887(4) 0.01964(16) Uani 1 1 d . . . . .
Zr7 Zr 1.000000 0.500000 0.28763(6) 0.0194(2) Uani 1 2 d S T P . .
Zr8 Zr 1.000000 0.500000 0.00931(5) 0.0188(2) Uani 1 2 d S T P . .
O5 O 0.9984(2) 0.44142(17) 0.2090(3) 0.0188(10) Uani 1 1 d . . . . .
O6 O 0.92706(18) 0.5023(2) 0.2243(3) 0.0206(10) Uani 1 1 d . . . . .
H6 H 0.897934 0.503396 0.256522 0.025 Uiso 1 1 calc R U . . .
O7 O 0.9979(2) 0.42163(18) 0.0736(3) 0.0209(10) Uani 1 1 d . . . . .
H7 H 0.997033 0.390027 0.041489 0.025 Uiso 1 1 calc R U . . .
O8 O 0.94627(17) 0.5018(2) 0.0890(3) 0.0190(10) Uani 1 1 d . . . . .
O5W O 0.8574(2) 0.4390(2) 0.1565(3) 0.0279(13) Uani 1 1 d . . . . .
H51W H 0.838467 0.423061 0.186126 0.042 Uiso 1 1 d . U . . .
H52W H 0.839362 0.449027 0.120050 0.042 Uiso 1 1 d . U . . .
O6W O 0.9356(2) 0.34902(19) 0.1436(3) 0.0294(13) Uani 1 1 d . . . . .
H61W H 0.926689 0.328403 0.108852 0.044 Uiso 1 1 d . U . . .
H62W H 0.944763 0.329198 0.179532 0.044 Uiso 1 1 d . U . . .
O7W O 1.0564(2) 0.3458(2) 0.1428(3) 0.0309(14) Uani 1 1 d . . . . .
H71W H 1.067320 0.326699 0.107366 0.046 Uiso 1 1 d . U . . .
H72W H 1.056544 0.325787 0.181713 0.046 Uiso 1 1 d . U . . .
O8W O 1.1385(2) 0.4245(2) 0.1567(4) 0.0340(14) Uani 1 1 d . . . . .
H81W H 1.158282 0.417340 0.120998 0.051 Uiso 1 1 d . U . . .
H82W H 1.156553 0.432669 0.193890 0.051 Uiso 1 1 d . U . . .
C51 C 0.9264(3) 0.4117(3) 0.3303(5) 0.0241(18) Uani 1 1 d . . . . .
C52 C 0.9069(3) 0.3751(3) 0.3892(5) 0.0252(18) Uani 1 1 d . . . . .
H52 H 0.934461 0.355824 0.410630 0.030 Uiso 1 1 calc R U . . .
N53 N 0.8757(3) 0.3371(3) 0.3522(4) 0.0332(17) Uani 1 1 d . . . . .
H53A H 0.852613 0.353723 0.325771 0.050 Uiso 1 1 calc R U . . .
H53B H 0.862029 0.316750 0.388007 0.050 Uiso 1 1 calc R U . . .
H53C H 0.893080 0.317326 0.320100 0.050 Uiso 1 1 calc R U . . .
C54 C 0.8824(3) 0.4024(3) 0.4551(5) 0.0316(19) Uani 1 1 d . . . . .
H54A H 0.903116 0.430544 0.473422 0.038 Uiso 1 1 calc R U . . .
H54B H 0.852456 0.418015 0.436943 0.038 Uiso 1 1 calc R U . . .
C55 C 0.8715(3) 0.3664(3) 0.5204(5) 0.0295(19) Uani 1 1 d . . . . .
C56 C 0.9080(3) 0.3471(3) 0.5646(5) 0.034(2) Uani 1 1 d . . . . .
H56 H 0.939791 0.356563 0.553405 0.041 Uiso 1 1 calc R U . . .
C57 C 0.8993(4) 0.3146(4) 0.6244(5) 0.038(2) Uani 1 1 d . . . . .
H57 H 0.924742 0.302035 0.654479 0.046 Uiso 1 1 calc R U . . .
C58 C 0.8530(3) 0.3003(3) 0.6402(5) 0.033(2) Uani 1 1 d . . . . .
C59 C 0.8163(3) 0.3189(3) 0.5974(5) 0.032(2) Uani 1 1 d . . . . .
H59 H 0.784617 0.309290 0.608806 0.039 Uiso 1 1 calc R U . . .
C60 C 0.8256(3) 0.3518(3) 0.5372(5) 0.0308(19) Uani 1 1 d . . . . .
H60 H 0.800032 0.364398 0.507399 0.037 Uiso 1 1 calc R U . . .
O57 O 0.8461(3) 0.2673(3) 0.7009(4) 0.0450(18) Uani 1 1 d . . . . .
H57A H 0.816900 0.261624 0.706235 0.068 Uiso 1 1 calc R U . . .
O58 O 0.9149(2) 0.4025(2) 0.2625(3) 0.0237(12) Uani 1 1 d . . . . .
O59 O 0.9538(2) 0.44666(19) 0.3521(3) 0.0227(11) Uani 1 1 d . . . . .
C61 C 1.0692(3) 0.4093(3) 0.3303(5) 0.0256(18) Uani 1 1 d . . . . .
C62 C 1.0816(3) 0.3730(3) 0.3942(5) 0.0291(19) Uani 1 1 d . . . . .
H62 H 1.098653 0.392165 0.434973 0.035 Uiso 1 1 calc R U . . .
N63 N 1.1122(3) 0.3311(3) 0.3652(4) 0.0328(18) Uani 1 1 d . . . . .
H63A H 1.095525 0.311650 0.331659 0.049 Uiso 1 1 calc R U . . .
H63B H 1.121929 0.311002 0.404386 0.049 Uiso 1 1 calc R U . . .
H63C H 1.137987 0.344804 0.341697 0.049 Uiso 1 1 calc R U . . .
C64 C 1.0332(3) 0.3529(4) 0.4250(5) 0.035(2) Uani 1 1 d . . . . .
H64A H 1.012427 0.382922 0.433797 0.042 Uiso 1 1 calc R U . . .
H64B H 1.018254 0.331931 0.384830 0.042 Uiso 1 1 calc R U . . .
C65 C 1.0338(3) 0.3211(3) 0.4968(5) 0.0282(19) Uani 1 1 d . . . . .
C66 C 1.0425(3) 0.3435(3) 0.5652(5) 0.033(2) Uani 1 1 d . . . . .
H66 H 1.052661 0.378285 0.566957 0.040 Uiso 1 1 calc R U . . .
C67 C 1.0367(3) 0.3161(3) 0.6333(5) 0.034(2) Uani 1 1 d . . . . .
H67 H 1.042656 0.331958 0.680724 0.040 Uiso 1 1 calc R U . . .
C68 C 1.0220(3) 0.2653(3) 0.6290(5) 0.0295(19) Uani 1 1 d . . . . .
C69 C 1.0155(3) 0.2416(3) 0.5598(5) 0.037(2) Uani 1 1 d . . . . .
H69 H 1.006855 0.206354 0.557639 0.045 Uiso 1 1 calc R U . . .
C70 C 1.0216(3) 0.2694(3) 0.4935(5) 0.034(2) Uani 1 1 d . . . . .
H70 H 1.017302 0.253158 0.445959 0.040 Uiso 1 1 calc R U . . .
O67 O 1.0125(3) 0.2361(2) 0.6923(4) 0.0425(18) Uani 1 1 d . . . . .
H67A H 1.020347 0.247542 0.735731 0.064 Uiso 1 1 d . U . . .
O68 O 1.0791(2) 0.3965(2) 0.2650(3) 0.0245(12) Uani 1 1 d . . . . .
O69 O 1.0467(2) 0.4495(2) 0.3516(3) 0.0276(12) Uani 1 1 d . . . . .
C71 C 0.9133(3) 0.4253(3) -0.0303(5) 0.0262(19) Uani 1 1 d . . . . .
C72 C 0.8785(3) 0.4052(3) -0.0875(5) 0.0267(18) Uani 1 1 d . . . . .
H72 H 0.861780 0.435374 -0.110398 0.032 Uiso 1 1 calc R U . . .
N73 N 0.8421(2) 0.3730(3) -0.0478(4) 0.0302(15) Uani 1 1 d . . . . .
H73A H 0.856783 0.346628 -0.023449 0.045 Uiso 1 1 calc R U . . .
H73B H 0.821269 0.360124 -0.082297 0.045 Uiso 1 1 calc R U . . .
H73C H 0.826173 0.392633 -0.013673 0.045 Uiso 1 1 calc R U . . .
C74 C 0.9015(3) 0.3744(3) -0.1523(5) 0.0319(19) Uani 1 1 d . . . . .
H74A H 0.930699 0.357672 -0.133221 0.038 Uiso 1 1 calc R U . . .
H74B H 0.879357 0.346935 -0.168452 0.038 Uiso 1 1 calc R U . . .
C75 C 0.9139(3) 0.4075(3) -0.2200(5) 0.034(2) Uani 1 1 d . . . . .
C76 C 0.9598(4) 0.4135(4) -0.2445(6) 0.049(3) Uani 1 1 d . . . . .
H76 H 0.984791 0.398219 -0.216248 0.059 Uiso 1 1 calc R U . . .
C77 C 0.9705(6) 0.4407(5) -0.3082(7) 0.069(4) Uani 1 1 d . . . . .
H77 H 1.002690 0.443919 -0.323647 0.083 Uiso 1 1 calc R U . . .
C78 C 0.9364(6) 0.4627(5) -0.3487(7) 0.074(4) Uani 1 1 d . . . . .
C79 C 0.8895(6) 0.4581(5) -0.3272(7) 0.075(5) Uani 1 1 d . . . . .
H79 H 0.865478 0.474552 -0.356013 0.090 Uiso 1 1 calc R U . . .
C80 C 0.8770(5) 0.4291(4) -0.2629(6) 0.056(3) Uani 1 1 d . . . . .
H80 H 0.844677 0.424414 -0.249084 0.067 Uiso 1 1 calc R U . . .
O77 O 0.9470(5) 0.4908(5) -0.4137(5) 0.122(5) Uani 1 1 d . . . . .
H77A H 0.923513 0.504424 -0.439201 0.183 Uiso 1 1 d . U . . .
O78 O 0.90553(19) 0.41231(19) 0.0377(3) 0.0227(12) Uani 1 1 d . . . . .
O79 O 0.9466(2) 0.4527(2) -0.0541(3) 0.0260(12) Uani 1 1 d . . . . .
C81 C 1.0775(3) 0.4180(3) -0.0335(5) 0.0240(17) Uani 1 1 d . . . . .
C82 C 1.1055(3) 0.3924(3) -0.0971(5) 0.0277(19) Uani 1 1 d . . . . .
H82 H 1.082557 0.375709 -0.132548 0.033 Uiso 1 1 calc R U . . .
N83 N 1.1364(3) 0.3520(3) -0.0637(5) 0.0377(19) Uani 1 1 d . . . . .
H83A H 1.158295 0.366844 -0.032914 0.057 Uiso 1 1 calc R U . . .
H83B H 1.151446 0.334636 -0.101423 0.057 Uiso 1 1 calc R U . . .
H83C H 1.118307 0.329710 -0.036467 0.057 Uiso 1 1 calc R U . . .
C84 C 1.1346(3) 0.4319(3) -0.1414(5) 0.0299(19) Uani 1 1 d . . . . .
H84A H 1.113096 0.458652 -0.161770 0.036 Uiso 1 1 calc R U . . .
H84B H 1.157376 0.448849 -0.106859 0.036 Uiso 1 1 calc R U . . .
C85 C 1.1612(3) 0.4072(3) -0.2055(5) 0.0291(19) Uani 1 1 d . . . . .
C86 C 1.1415(4) 0.4010(4) -0.2766(6) 0.039(2) Uani 1 1 d . . . . .
H86 H 1.110003 0.412872 -0.284938 0.047 Uiso 1 1 calc R U . . .
C87 C 1.1655(4) 0.3784(4) -0.3362(6) 0.046(3) Uani 1 1 d . . . . .
H87 H 1.151173 0.375391 -0.384582 0.055 Uiso 1 1 calc R U . . .
C88 C 1.2117(4) 0.3598(4) -0.3232(6) 0.049(3) Uani 1 1 d . . . . .
C89 C 1.2314(4) 0.3647(4) -0.2531(7) 0.046(3) Uani 1 1 d . . . . .
H89 H 1.262042 0.350966 -0.243675 0.055 Uiso 1 1 calc R U . . .
C90 C 1.2073(3) 0.3892(4) -0.1961(5) 0.038(2) Uani 1 1 d . . . . .
H90 H 1.222586 0.393963 -0.148698 0.045 Uiso 1 1 calc R U . . .
O87 O 1.2369(3) 0.3364(4) -0.3791(5) 0.068(3) Uani 1 1 d . . . . .
H87A H 1.223755 0.342020 -0.420937 0.103 Uiso 1 1 calc R U . . .
O88 O 1.0893(2) 0.4076(2) 0.0333(3) 0.0251(13) Uani 1 1 d . . . . .
O89 O 1.0446(2) 0.44748(19) -0.0543(3) 0.0241(12) Uani 1 1 d . . . . .
O9W O 0.6180(3) 0.3007(2) 0.1462(4) 0.0444(17) Uani 1 1 d . . . . .
O10W O 1.1993(2) 0.3988(3) 0.0440(5) 0.0521(19) Uani 1 1 d . . . . .
O11W O 0.7080(2) 0.4973(3) -0.0636(4) 0.0440(16) Uani 1 1 d . . . . .
O12W O 0.7144(2) 0.4307(3) 0.1486(4) 0.0404(16) Uani 1 1 d . . . . .
O13W O 0.8065(2) 0.3867(3) 0.2605(4) 0.0388(15) Uani 1 1 d . . . . .
O14W O 0.4421(2) 0.2634(2) 0.1327(4) 0.0369(15) Uani 1 1 d . . . . .
O15W O 0.9950(3) 0.3341(2) -0.0108(4) 0.0430(16) Uani 1 1 d . . . . .
O17W O 1.0932(3) 0.2790(2) 0.0397(4) 0.0483(18) Uani 1 1 d . . . . .
O16W O 1.0646(3) 0.2737(2) 0.2553(4) 0.0511(19) Uani 1 1 d . . . . .
O18W O 0.3385(3) 0.2745(3) -0.2551(4) 0.055(2) Uani 1 1 d . . . . .
O19W O 0.6901(3) 0.2344(3) 0.1041(6) 0.068(3) Uani 1 1 d . . . . .
O20W O 0.2525(3) 0.2175(3) 0.5883(5) 0.062(2) Uani 1 1 d . . . . .
O21W O 1.1980(4) 0.3530(4) -0.5205(6) 0.083(3) Uiso 1 1 d . . . . .
O22W O 0.4586(4) 0.5230(4) -0.5924(6) 0.078(3) Uiso 1 1 d . . . . .
O23W O 0.3160(4) 0.4867(4) -0.6140(6) 0.098(3) Uiso 1 1 d . . . . .
O24W O 0.2864(4) 0.2754(5) -0.0403(7) 0.110(4) Uiso 1 1 d . . . . .
O25W O 0.7553(5) 0.2368(5) 0.7246(7) 0.112(4) Uiso 1 1 d . . . . .
O26W O 0.7802(4) 0.3199(4) -0.1426(6) 0.090(3) Uiso 1 1 d . . . . .
O27W O 0.7520(5) 0.3829(5) -0.2618(8) 0.120(4) Uiso 1 1 d . . . . .
O28W O 0.1726(5) 0.2821(5) 0.1462(8) 0.120(4) Uiso 1 1 d . . . . .
O29W O 0.7604(3) 0.3528(3) 0.0665(5) 0.067(2) Uani 1 1 d . . . . .
O30W O 0.7677(4) 0.5081(4) 0.2111(6) 0.085(3) Uiso 1 1 d . . . . .
O31W O 0.8654(4) 0.5306(4) -0.5022(6) 0.086(3) Uiso 1 1 d . . . . .
Cl1 Cl 0.31326(10) 0.38660(12) -0.08424(16) 0.0543(7) Uani 1 1 d . . . . .
Cl2 Cl 0.52390(10) 0.31258(10) -0.10468(15) 0.0466(6) Uani 1 1 d . . . . .
Cl3 Cl 0.68069(15) 0.32171(13) -0.0529(2) 0.0833(12) Uani 1 1 d . . . . .
Cl4 Cl 0.74523(10) 0.29142(10) 0.22734(17) 0.0494(6) Uani 1 1 d . . . . .
Cl5 Cl 0.6621(2) 0.30580(14) 0.7241(2) 0.0978(15) Uani 1 1 d . . . . .
Cl6 Cl 0.89618(10) 0.27392(9) 0.02244(14) 0.0420(6) Uani 1 1 d . . . . .
Cl7 Cl 0.80359(9) 0.48304(9) 0.01634(14) 0.0387(5) Uani 1 1 d . . . . .
Cl8 Cl 0.95748(10) 0.27696(8) 0.27505(14) 0.0417(6) Uani 1 1 d . . . . .
Cl9 Cl 1.03972(10) 0.28656(9) 0.84399(14) 0.0448(6) Uani 1 1 d . . . . .
Cl10 Cl 0.73524(9) 0.40684(10) -0.61221(14) 0.0442(6) Uani 1 1 d . . . . .
Cl11 Cl 0.84598(16) 0.50430(19) 0.3293(3) 0.0404(10) Uani 0.5 1 d . . P A 1
Cl13 Cl 0.3028(3) 0.3738(3) 0.1729(4) 0.0739(19) Uiso 0.5 1 d . . P B 1
O34W O 1.2358(7) 0.4214(7) 0.3897(11) 0.072(5) Uiso 0.5 1 d . . P C 1
O35W O 1.1887(6) 0.3666(7) 0.2663(10) 0.029(4) Uiso 0.5 1 d . . P D 1
Cl12 Cl 1.2039(3) 0.3682(3) 0.2728(6) 0.065(3) Uani 0.5 1 d . . P E 2
O32W O 0.2539(5) 0.3174(5) 0.0899(7) 0.040(3) Uiso 0.5 1 d . . P F 2
O33W O 0.3277(5) 0.3617(5) 0.1715(7) 0.030(3) Uiso 0.5 1 d . . P G 2
Cl14 Cl 0.34048(16) 0.47254(14) 0.2291(2) 0.0282(9) Uani 0.5 1 d . . P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O4 Zr1 O1 92.1(2) . . ?
O4 Zr1 O1W 98.6(2) . . ?
O1 Zr1 O1W 146.9(2) . . ?
O4 Zr1 O2W 146.0(2) . . ?
O1 Zr1 O2W 92.5(2) . . ?
O1W Zr1 O2W 95.8(2) . . ?
O4 Zr1 O38 79.75(19) . . ?
O1 Zr1 O38 142.3(2) . . ?
O1W Zr1 O38 70.7(2) . . ?
O2W Zr1 O38 76.2(2) . . ?
O4 Zr1 O2 69.57(18) . . ?
O1 Zr1 O2 73.10(19) . . ?
O1W Zr1 O2 81.4(2) . . ?
O2W Zr1 O2 143.41(19) . . ?
O38 Zr1 O2 134.62(19) . . ?
O4 Zr1 O3 72.61(19) . . ?
O1 Zr1 O3 69.16(18) . . ?
O1W Zr1 O3 143.9(2) . . ?
O2W Zr1 O3 77.67(19) . . ?
O38 Zr1 O3 73.26(19) . . ?
O2 Zr1 O3 124.43(18) . . ?
O4 Zr1 O18 142.82(18) . . ?
O1 Zr1 O18 79.99(19) . . ?
O1W Zr1 O18 72.6(2) . . ?
O2W Zr1 O18 71.04(19) . . ?
O38 Zr1 O18 127.14(18) . . ?
O2 Zr1 O18 73.38(17) . . ?
O3 Zr1 O18 134.56(18) . . ?
O4 Zr1 Zr3 82.03(14) . . ?
O1 Zr1 Zr3 31.86(13) . . ?
O1W Zr1 Zr3 118.95(15) . . ?
O2W Zr1 Zr3 117.04(15) . . ?
O38 Zr1 Zr3 160.57(14) . . ?
O2 Zr1 Zr3 41.31(13) . . ?
O3 Zr1 Zr3 94.90(12) . . ?
O18 Zr1 Zr3 72.13(13) . . ?
O4 Zr1 Zr4 31.53(14) . . ?
O1 Zr1 Zr4 82.08(13) . . ?
O1W Zr1 Zr4 121.63(16) . . ?
O2W Zr1 Zr4 116.40(14) . . ?
O38 Zr1 Zr4 71.75(14) . . ?
O2 Zr1 Zr4 95.18(12) . . ?
O3 Zr1 Zr4 41.17(12) . . ?
O18 Zr1 Zr4 160.92(13) . . ?
Zr3 Zr1 Zr4 89.15(2) . . ?
O4 Zr1 Zr2 31.60(14) . 2_665 ?
O1 Zr1 Zr2 82.80(13) . 2_665 ?
O1W Zr1 Zr2 90.03(15) . 2_665 ?
O2W Zr1 Zr2 174.18(15) . 2_665 ?
O38 Zr1 Zr2 105.53(14) . 2_665 ?
O2 Zr1 Zr2 38.00(12) . 2_665 ?
O3 Zr1 Zr2 97.39(12) . 2_665 ?
O18 Zr1 Zr2 111.26(13) . 2_665 ?
Zr3 Zr1 Zr2 59.893(17) . 2_665 ?
Zr4 Zr1 Zr2 59.687(17) . 2_665 ?
O4 Zr1 Zr2 82.27(15) . . ?
O1 Zr1 Zr2 31.63(13) . . ?
O1W Zr1 Zr2 178.48(16) . . ?
O2W Zr1 Zr2 84.18(15) . . ?
O38 Zr1 Zr2 110.69(15) . . ?
O2 Zr1 Zr2 97.71(13) . . ?
O3 Zr1 Zr2 37.54(12) . . ?
O18 Zr1 Zr2 105.94(14) . . ?
Zr3 Zr1 Zr2 59.839(17) . . ?
Zr4 Zr1 Zr2 59.634(17) . . ?
Zr2 Zr1 Zr2 90.03(2) 2_665 . ?
O4 Zr2 O1 92.0(2) 2_665 . ?
O4 Zr2 O4W 98.0(2) 2_665 . ?
O1 Zr2 O4W 143.8(2) . . ?
O4 Zr2 O3W 144.7(2) 2_665 . ?
O1 Zr2 O3W 100.3(2) . . ?
O4W Zr2 O3W 91.4(2) . . ?
O4 Zr2 O3 73.04(19) 2_665 . ?
O1 Zr2 O3 69.63(18) . . ?
O4W Zr2 O3 146.6(2) . . ?
O3W Zr2 O3 80.41(19) . . ?
O4 Zr2 O2 69.58(18) 2_665 2_665 ?
O1 Zr2 O2 72.50(18) . 2_665 ?
O4W Zr2 O2 78.61(19) . 2_665 ?
O3W Zr2 O2 145.74(19) . 2_665 ?
O3 Zr2 O2 124.70(18) . 2_665 ?
O4 Zr2 O28 143.99(19) 2_665 . ?
O1 Zr2 O28 78.08(19) . . ?
O4W Zr2 O28 73.4(2) . . ?
O3W Zr2 O28 71.31(19) . . ?
O3 Zr2 O28 131.98(18) . . ?
O2 Zr2 O28 74.44(18) 2_665 . ?
O4 Zr2 O48 77.9(2) 2_665 . ?
O1 Zr2 O48 144.3(2) . . ?
O4W Zr2 O48 71.9(2) . . ?
O3W Zr2 O48 72.8(2) . . ?
O3 Zr2 O48 74.66(19) . . ?
O2 Zr2 O48 132.00(19) 2_665 . ?
O28 Zr2 O48 128.60(19) . . ?
O4 Zr2 Zr3 81.67(14) 2_665 . ?
O1 Zr2 Zr3 31.51(13) . . ?
O4W Zr2 Zr3 115.97(15) . . ?
O3W Zr2 Zr3 124.20(15) . . ?
O3 Zr2 Zr3 94.99(13) . . ?
O2 Zr2 Zr3 41.03(13) 2_665 . ?
O28 Zr2 Zr3 71.84(13) . . ?
O48 Zr2 Zr3 159.03(14) . . ?
O4 Zr2 Zr4 31.85(14) 2_665 . ?
O1 Zr2 Zr4 82.38(13) . . ?
O4W Zr2 Zr4 122.36(15) . . ?
O3W Zr2 Zr4 117.10(15) . . ?
O3 Zr2 Zr4 41.30(12) . . ?
O2 Zr2 Zr4 95.51(13) 2_665 . ?
O28 Zr2 Zr4 159.95(13) . . ?
O48 Zr2 Zr4 70.99(14) . . ?
Zr3 Zr2 Zr4 89.12(2) . . ?
O4 Zr2 Zr1 31.60(14) 2_665 2_665 ?
O1 Zr2 Zr1 82.44(13) . 2_665 ?
O4W Zr2 Zr1 88.15(14) . 2_665 ?
O3W Zr2 Zr1 175.91(15) . 2_665 ?
O3 Zr2 Zr1 97.80(13) . 2_665 ?
O2 Zr2 Zr1 37.99(12) 2_665 2_665 ?
O28 Zr2 Zr1 112.39(13) . 2_665 ?
O48 Zr2 Zr1 103.18(13) . 2_665 ?
Zr3 Zr2 Zr1 59.496(17) . 2_665 ?
Zr4 Zr2 Zr1 60.035(17) . 2_665 ?
O4 Zr2 Zr1 82.53(14) 2_665 . ?
O1 Zr2 Zr1 31.60(13) . . ?
O4W Zr2 Zr1 175.30(15) . . ?
O3W Zr2 Zr1 90.82(15) . . ?
O3 Zr2 Zr1 38.04(13) . . ?
O2 Zr2 Zr1 97.29(13) 2_665 . ?
O28 Zr2 Zr1 103.41(13) . . ?
O48 Zr2 Zr1 112.69(14) . . ?
Zr3 Zr2 Zr1 59.442(17) . . ?
Zr4 Zr2 Zr1 59.979(17) . . ?
Zr1 Zr2 Zr1 89.97(2) 2_665 . ?
O1 Zr3 O1 94.2(3) 2_665 . ?
O1 Zr3 O19 84.25(19) 2_665 2_665 ?
O1 Zr3 O19 144.34(19) . 2_665 ?
O1 Zr3 O19 144.35(19) 2_665 . ?
O1 Zr3 O19 84.24(19) . . ?
O19 Zr3 O19 116.9(3) 2_665 . ?
O1 Zr3 O29 142.99(19) 2_665 . ?
O1 Zr3 O29 84.24(19) . . ?
O19 Zr3 O29 76.43(19) 2_665 . ?
O19 Zr3 O29 72.45(19) . . ?
O1 Zr3 O29 84.23(19) 2_665 2_665 ?
O1 Zr3 O29 142.99(19) . 2_665 ?
O19 Zr3 O29 72.46(19) 2_665 2_665 ?
O19 Zr3 O29 76.43(19) . 2_665 ?
O29 Zr3 O29 118.3(3) . 2_665 ?
O1 Zr3 O2 71.00(17) 2_665 . ?
O1 Zr3 O2 71.56(18) . . ?
O19 Zr3 O2 139.06(17) 2_665 . ?
O19 Zr3 O2 74.79(18) . . ?
O29 Zr3 O2 140.81(17) . . ?
O29 Zr3 O2 73.03(18) 2_665 . ?
O1 Zr3 O2 71.56(18) 2_665 2_665 ?
O1 Zr3 O2 71.00(17) . 2_665 ?
O19 Zr3 O2 74.79(18) 2_665 2_665 ?
O19 Zr3 O2 139.05(17) . 2_665 ?
O29 Zr3 O2 73.03(18) . 2_665 ?
O29 Zr3 O2 140.81(17) 2_665 2_665 ?
O2 Zr3 O2 123.8(2) . 2_665 ?
O1 Zr3 Zr1 32.37(13) 2_665 2_665 ?
O1 Zr3 Zr1 83.86(14) . 2_665 ?
O19 Zr3 Zr1 75.88(13) 2_665 2_665 ?
O19 Zr3 Zr1 167.09(14) . 2_665 ?
O29 Zr3 Zr1 111.23(13) . 2_665 ?
O29 Zr3 Zr1 110.74(13) 2_665 2_665 ?
O2 Zr3 Zr1 96.64(12) . 2_665 ?
O2 Zr3 Zr1 39.26(12) 2_665 2_665 ?
O1 Zr3 Zr1 83.86(14) 2_665 . ?
O1 Zr3 Zr1 32.37(13) . . ?
O19 Zr3 Zr1 167.09(14) 2_665 . ?
O19 Zr3 Zr1 75.88(13) . . ?
O29 Zr3 Zr1 110.74(13) . . ?
O29 Zr3 Zr1 111.23(14) 2_665 . ?
O2 Zr3 Zr1 39.27(12) . . ?
O2 Zr3 Zr1 96.64(12) 2_665 . ?
Zr1 Zr3 Zr1 91.36(3) 2_665 . ?
O1 Zr3 Zr2 32.04(13) 2_665 2_665 ?
O1 Zr3 Zr2 83.84(14) . 2_665 ?
O19 Zr3 Zr2 110.12(13) 2_665 2_665 ?
O19 Zr3 Zr2 112.92(14) . 2_665 ?
O29 Zr3 Zr2 166.31(14) . 2_665 ?
O29 Zr3 Zr2 75.36(14) 2_665 2_665 ?
O2 Zr3 Zr2 39.01(11) . 2_665 ?
O2 Zr3 Zr2 96.67(12) 2_665 2_665 ?
Zr1 Zr3 Zr2 60.72(2) 2_665 2_665 ?
Zr1 Zr3 Zr2 60.61(2) . 2_665 ?
O1 Zr3 Zr2 83.84(14) 2_665 . ?
O1 Zr3 Zr2 32.04(13) . . ?
O19 Zr3 Zr2 112.92(14) 2_665 . ?
O19 Zr3 Zr2 110.12(13) . . ?
O29 Zr3 Zr2 75.36(14) . . ?
O29 Zr3 Zr2 166.30(14) 2_665 . ?
O2 Zr3 Zr2 96.67(12) . . ?
O2 Zr3 Zr2 39.00(11) 2_665 . ?
Zr1 Zr3 Zr2 60.61(2) 2_665 . ?
Zr1 Zr3 Zr2 60.72(2) . . ?
Zr2 Zr3 Zr2 90.95(3) 2_665 . ?
O4 Zr4 O4 92.8(3) 2_665 . ?
O4 Zr4 O49 85.4(2) 2_665 . ?
O4 Zr4 O49 142.35(18) . . ?
O4 Zr4 O49 142.35(18) 2_665 2_665 ?
O4 Zr4 O49 85.4(2) . 2_665 ?
O49 Zr4 O49 117.9(3) . 2_665 ?
O4 Zr4 O39 143.89(19) 2_665 . ?
O4 Zr4 O39 83.43(19) . . ?
O49 Zr4 O39 76.6(2) . . ?
O49 Zr4 O39 73.4(2) 2_665 . ?
O4 Zr4 O39 83.43(19) 2_665 2_665 ?
O4 Zr4 O39 143.89(19) . 2_665 ?
O49 Zr4 O39 73.3(2) . 2_665 ?
O49 Zr4 O39 76.6(2) 2_665 2_665 ?
O39 Zr4 O39 119.6(3) . 2_665 ?
O4 Zr4 O3 70.52(17) 2_665 . ?
O4 Zr4 O3 70.62(18) . . ?
O49 Zr4 O3 73.39(18) . . ?
O49 Zr4 O3 141.57(18) 2_665 . ?
O39 Zr4 O3 74.40(18) . . ?
O39 Zr4 O3 138.92(18) 2_665 . ?
O4 Zr4 O3 70.63(18) 2_665 2_665 ?
O4 Zr4 O3 70.52(17) . 2_665 ?
O49 Zr4 O3 141.57(18) . 2_665 ?
O49 Zr4 O3 73.39(18) 2_665 2_665 ?
O39 Zr4 O3 138.92(18) . 2_665 ?
O39 Zr4 O3 74.40(18) 2_665 2_665 ?
O3 Zr4 O3 122.3(2) . 2_665 ?
O4 Zr4 Zr2 83.08(15) 2_665 2_665 ?
O4 Zr4 Zr2 32.02(12) . 2_665 ?
O49 Zr4 Zr2 166.46(14) . 2_665 ?
O49 Zr4 Zr2 75.65(14) 2_665 2_665 ?
O39 Zr4 Zr2 109.16(14) . 2_665 ?
O39 Zr4 Zr2 112.20(14) 2_665 2_665 ?
O3 Zr4 Zr2 95.98(12) . 2_665 ?
O3 Zr4 Zr2 38.61(12) 2_665 2_665 ?
O4 Zr4 Zr2 32.01(12) 2_665 . ?
O4 Zr4 Zr2 83.08(15) . . ?
O49 Zr4 Zr2 75.65(14) . . ?
O49 Zr4 Zr2 166.46(14) 2_665 . ?
O39 Zr4 Zr2 112.20(14) . . ?
O39 Zr4 Zr2 109.16(14) 2_665 . ?
O3 Zr4 Zr2 38.62(12) . . ?
O3 Zr4 Zr2 95.98(12) 2_665 . ?
Zr2 Zr4 Zr2 90.81(3) 2_665 . ?
O4 Zr4 Zr1 31.70(13) 2_665 2_665 ?
O4 Zr4 Zr1 83.02(14) . 2_665 ?
O49 Zr4 Zr1 111.40(14) . 2_665 ?
O49 Zr4 Zr1 111.25(13) 2_665 2_665 ?
O39 Zr4 Zr1 165.25(14) . 2_665 ?
O39 Zr4 Zr1 75.04(14) 2_665 2_665 ?
O3 Zr4 Zr1 95.56(12) . 2_665 ?
O3 Zr4 Zr1 39.02(12) 2_665 2_665 ?
Zr2 Zr4 Zr1 60.39(2) 2_665 2_665 ?
Zr2 Zr4 Zr1 60.277(19) . 2_665 ?
O4 Zr4 Zr1 83.02(14) 2_665 . ?
O4 Zr4 Zr1 31.70(13) . . ?
O49 Zr4 Zr1 111.25(13) . . ?
O49 Zr4 Zr1 111.40(14) 2_665 . ?
O39 Zr4 Zr1 75.04(14) . . ?
O39 Zr4 Zr1 165.25(14) 2_665 . ?
O3 Zr4 Zr1 39.02(12) . . ?
O3 Zr4 Zr1 95.56(12) 2_665 . ?
Zr2 Zr4 Zr1 60.279(19) 2_665 . ?
Zr2 Zr4 Zr1 60.39(2) . . ?
Zr1 Zr4 Zr1 90.34(3) 2_665 . ?
Zr3 O1 Zr1 115.8(2) . . ?
Zr3 O1 Zr2 116.4(2) . . ?
Zr1 O1 Zr2 116.8(2) . . ?
Zr1 O2 Zr2 104.0(2) . 2_665 ?
Zr1 O2 Zr3 99.42(19) . . ?
Zr2 O2 Zr3 99.97(18) 2_665 . ?
Zr2 O3 Zr1 104.4(2) . . ?
Zr2 O3 Zr4 100.08(19) . . ?
Zr1 O3 Zr4 99.81(19) . . ?
Zr4 O4 Zr2 116.1(2) . 2_665 ?
Zr4 O4 Zr1 116.8(2) . . ?
Zr2 O4 Zr1 116.8(2) 2_665 . ?
O18 C11 O19 127.5(7) . . ?
O18 C11 C12 116.9(7) . . ?
O19 C11 C12 115.5(7) . . ?
N13 C12 C14 111.7(7) . . ?
N13 C12 C11 107.9(6) . . ?
C14 C12 C11 112.6(6) . . ?
C15 C14 C12 113.1(7) . . ?
C16 C15 C20 117.8(8) . . ?
C16 C15 C14 121.7(9) . . ?
C20 C15 C14 120.5(9) . . ?
C15 C16 C17 121.6(9) . . ?
C18 C17 C16 119.2(9) . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 O17 121.5(8) . . ?
C17 C18 O17 117.6(8) . . ?
C18 C19 C20 121.0(9) . . ?
C19 C20 C15 119.5(9) . . ?
C11 O18 Zr1 134.2(5) . . ?
C11 O19 Zr3 130.2(5) . . ?
O28 C21 O29 127.1(7) . . ?
O28 C21 C22 118.5(7) . . ?
O29 C21 C22 114.3(7) . . ?
N23 C22 C21 109.2(6) . . ?
N23 C22 C24 109.5(6) . . ?
C21 C22 C24 109.7(7) . . ?
C25 C24 C22 113.3(8) . . ?
C26 C25 C30 118.3(9) . . ?
C26 C25 C24 120.8(8) . . ?
C30 C25 C24 120.9(9) . . ?
C25 C26 C27 122.7(9) . . ?
C28 C27 C26 117.2(10) . . ?
C27 C28 C29 122.4(9) . . ?
C27 C28 O27 120.8(10) . . ?
C29 C28 O27 116.7(9) . . ?
C28 C29 C30 119.2(9) . . ?
C29 C30 C25 120.1(9) . . ?
C21 O28 Zr2 135.1(5) . . ?
C21 O29 Zr3 129.6(5) . . ?
O38 C31 O39 126.7(7) . . ?
O38 C31 C32 115.9(7) . . ?
O39 C31 C32 117.3(7) . . ?
N33 C32 C31 107.5(6) . . ?
N33 C32 C34 110.5(7) . . ?
C31 C32 C34 115.0(7) . . ?
C35 C34 C32 114.2(7) . . ?
C36 C35 C40 116.8(9) . . ?
C36 C35 C34 121.7(9) . . ?
C40 C35 C34 121.4(8) . . ?
C35 C36 C37 121.4(10) . . ?
C36 C37 C38 121.2(11) . . ?
C39 C38 C37 119.7(10) . . ?
C39 C38 O37 121.7(10) . . ?
C37 C38 O37 118.6(10) . . ?
C38 C39 C40 119.1(10) . . ?
C35 C40 C39 121.8(9) . . ?
C31 O38 Zr1 135.6(5) . . ?
C31 O39 Zr4 130.8(5) . . ?
O48 C41 O49 127.2(7) . . ?
O48 C41 C42 117.3(7) . . ?
O49 C41 C42 115.5(7) . . ?
N43 C42 C44 111.1(7) . . ?
N43 C42 C41 109.2(6) . . ?
C44 C42 C41 110.3(6) . . ?
C45 C44 C42 113.0(7) . . ?
C46 C45 C50 118.7(8) . . ?
C46 C45 C44 121.6(8) . . ?
C50 C45 C44 119.7(8) . . ?
C45 C46 C47 121.1(9) . . ?
C48 C47 C46 119.2(9) . . ?
C47 C48 O47 117.8(9) . . ?
C47 C48 C49 121.0(9) . . ?
O47 C48 C49 121.2(9) . . ?
C48 C49 C50 119.7(9) . . ?
C49 C50 C45 120.2(9) . . ?
C41 O48 Zr2 134.5(5) . . ?
C41 O49 Zr4 129.7(5) . . ?
O5 Zr5 O8 93.34(18) . . ?
O5 Zr5 O5W 145.0(2) . . ?
O8 Zr5 O5W 97.4(2) . . ?
O5 Zr5 O78 143.1(2) . . ?
O8 Zr5 O78 79.45(19) . . ?
O5W Zr5 O78 71.9(2) . . ?
O5 Zr5 O6W 96.4(2) . . ?
O8 Zr5 O6W 145.1(2) . . ?
O5W Zr5 O6W 93.5(2) . . ?
O78 Zr5 O6W 72.8(2) . . ?
O5 Zr5 O6 73.47(18) . . ?
O8 Zr5 O6 69.38(19) . . ?
O5W Zr5 O6 79.4(2) . . ?
O78 Zr5 O6 133.98(19) . . ?
O6W Zr5 O6 145.4(2) . . ?
O5 Zr5 O7 69.10(19) . . ?
O8 Zr5 O7 72.56(18) . . ?
O5W Zr5 O7 145.9(2) . . ?
O78 Zr5 O7 74.21(19) . . ?
O6W Zr5 O7 79.9(2) . . ?
O6 Zr5 O7 123.78(18) . . ?
O5 Zr5 O58 78.4(2) . . ?
O8 Zr5 O58 143.9(2) . . ?
O5W Zr5 O58 73.3(2) . . ?
O78 Zr5 O58 127.03(19) . . ?
O6W Zr5 O58 70.9(2) . . ?
O6 Zr5 O58 74.61(19) . . ?
O7 Zr5 O58 133.10(19) . . ?
O5 Zr5 Zr7 32.25(13) . . ?
O8 Zr5 Zr7 82.43(14) . . ?
O5W Zr5 Zr7 116.82(16) . . ?
O78 Zr5 Zr7 160.88(14) . . ?
O6W Zr5 Zr7 121.30(16) . . ?
O6 Zr5 Zr7 41.27(13) . . ?
O7 Zr5 Zr7 94.61(13) . . ?
O58 Zr5 Zr7 71.92(14) . . ?
O5 Zr5 Zr8 82.57(14) . . ?
O8 Zr5 Zr8 31.89(14) . . ?
O5W Zr5 Zr8 121.96(15) . . ?
O78 Zr5 Zr8 72.26(14) . . ?
O6W Zr5 Zr8 116.90(16) . . ?
O6 Zr5 Zr8 94.93(13) . . ?
O7 Zr5 Zr8 40.74(12) . . ?
O58 Zr5 Zr8 160.25(14) . . ?
Zr7 Zr5 Zr8 89.11(2) . . ?
O5 Zr5 Zr6 83.30(12) . 2_765 ?
O8 Zr5 Zr6 31.69(14) . 2_765 ?
O5W Zr5 Zr6 88.64(15) . 2_765 ?
O78 Zr5 Zr6 105.50(13) . 2_765 ?
O6W Zr5 Zr6 176.59(16) . 2_765 ?
O6 Zr5 Zr6 37.69(13) . 2_765 ?
O7 Zr5 Zr6 96.88(12) . 2_765 ?
O58 Zr5 Zr6 112.26(14) . 2_765 ?
Zr7 Zr5 Zr6 59.701(19) . 2_765 ?
Zr8 Zr5 Zr6 59.691(19) . 2_765 ?
O5 Zr5 Zr6 31.54(14) . . ?
O8 Zr5 Zr6 82.83(14) . . ?
O5W Zr5 Zr6 176.44(16) . . ?
O78 Zr5 Zr6 111.65(14) . . ?
O6W Zr5 Zr6 88.21(17) . . ?
O6 Zr5 Zr6 97.42(13) . . ?
O7 Zr5 Zr6 37.57(13) . . ?
O58 Zr5 Zr6 104.40(15) . . ?
Zr7 Zr5 Zr6 59.662(19) . . ?
Zr8 Zr5 Zr6 59.652(19) . . ?
Zr6 Zr5 Zr6 89.77(2) 2_765 . ?
O8 Zr6 O5 93.75(19) 2_765 . ?
O8 Zr6 O8W 100.6(2) 2_765 . ?
O5 Zr6 O8W 145.1(2) . . ?
O8 Zr6 O7W 145.3(2) 2_765 . ?
O5 Zr6 O7W 96.8(2) . . ?
O8W Zr6 O7W 89.3(2) . . ?
O8 Zr6 O7 72.95(18) 2_765 . ?
O5 Zr6 O7 69.46(19) . . ?
O8W Zr6 O7 145.3(2) . . ?
O7W Zr6 O7 80.0(2) . . ?
O8 Zr6 O6 69.49(19) 2_765 2_765 ?
O5 Zr6 O6 73.47(18) . 2_765 ?
O8W Zr6 O6 82.0(2) . 2_765 ?
O7W Zr6 O6 145.2(2) . 2_765 ?
O7 Zr6 O6 124.22(18) . 2_765 ?
O8 Zr6 O88 78.23(19) 2_765 . ?
O5 Zr6 O88 143.0(2) . . ?
O8W Zr6 O88 71.6(2) . . ?
O7W Zr6 O88 73.5(2) . . ?
O7 Zr6 O88 73.7(2) . . ?
O6 Zr6 O88 133.32(19) 2_765 . ?
O8 Zr6 O68 143.84(19) 2_765 . ?
O5 Zr6 O68 77.6(2) . . ?
O8W Zr6 O68 72.0(2) . . ?
O7W Zr6 O68 70.9(2) . . ?
O7 Zr6 O68 132.6(2) . . ?
O6 Zr6 O68 74.41(19) 2_765 . ?
O88 Zr6 O68 128.48(19) . . ?
O8 Zr6 Zr7 82.59(14) 2_765 . ?
O5 Zr6 Zr7 32.20(13) . . ?
O8W Zr6 Zr7 118.55(16) . . ?
O7W Zr6 Zr7 121.68(16) . . ?
O7 Zr6 Zr7 94.87(13) . . ?
O6 Zr6 Zr7 41.31(13) 2_765 . ?
O88 Zr6 Zr7 159.85(14) . . ?
O68 Zr6 Zr7 71.46(14) . . ?
O8 Zr6 Zr8 32.08(13) 2_765 . ?
O5 Zr6 Zr8 82.98(14) . . ?
O8W Zr6 Zr8 124.39(17) . . ?
O7W Zr6 Zr8 117.07(16) . . ?
O7 Zr6 Zr8 40.94(12) . . ?
O6 Zr6 Zr8 95.21(13) 2_765 . ?
O88 Zr6 Zr8 71.09(14) . . ?
O68 Zr6 Zr8 159.93(15) . . ?
Zr7 Zr6 Zr8 89.33(2) . . ?
O8 Zr6 Zr5 31.87(13) 2_765 2_765 ?
O5 Zr6 Zr5 83.53(12) . 2_765 ?
O8W Zr6 Zr5 92.11(16) . 2_765 ?
O7W Zr6 Zr5 177.06(17) . 2_765 ?
O7 Zr6 Zr5 97.43(12) . 2_765 ?
O6 Zr6 Zr5 37.63(13) 2_765 2_765 ?
O88 Zr6 Zr5 104.53(13) . 2_765 ?
O68 Zr6 Zr5 112.00(14) . 2_765 ?
Zr7 Zr6 Zr5 59.738(19) . 2_765 ?
Zr8 Zr6 Zr5 60.046(19) . 2_765 ?
O8 Zr6 Zr5 83.31(13) 2_765 . ?
O5 Zr6 Zr5 31.65(14) . . ?
O8W Zr6 Zr5 175.59(18) . . ?
O7W Zr6 Zr5 88.56(17) . . ?
O7 Zr6 Zr5 37.81(14) . . ?
O6 Zr6 Zr5 97.60(13) 2_765 . ?
O88 Zr6 Zr5 111.41(15) . . ?
O68 Zr6 Zr5 103.65(15) . . ?
Zr7 Zr6 Zr5 59.698(19) . . ?
Zr8 Zr6 Zr5 60.007(19) . . ?
Zr5 Zr6 Zr5 90.22(2) 2_765 . ?
O5 Zr7 O5 95.3(3) 2_765 . ?
O5 Zr7 O69 85.2(2) 2_765 2_765 ?
O5 Zr7 O69 141.5(2) . 2_765 ?
O5 Zr7 O69 141.5(2) 2_765 . ?
O5 Zr7 O69 85.2(2) . . ?
O69 Zr7 O69 117.4(3) 2_765 . ?
O5 Zr7 O59 82.6(2) 2_765 2_765 ?
O5 Zr7 O59 145.2(2) . 2_765 ?
O69 Zr7 O59 73.14(19) 2_765 2_765 ?
O69 Zr7 O59 75.89(18) . 2_765 ?
O5 Zr7 O59 145.2(2) 2_765 . ?
O5 Zr7 O59 82.6(2) . . ?
O69 Zr7 O59 75.89(18) 2_765 . ?
O69 Zr7 O59 73.14(19) . . ?
O59 Zr7 O59 118.2(3) 2_765 . ?
O5 Zr7 O6 71.2(2) 2_765 2_765 ?
O5 Zr7 O6 71.2(2) . 2_765 ?
O69 Zr7 O6 142.6(2) 2_765 2_765 ?
O69 Zr7 O6 72.7(2) . 2_765 ?
O59 Zr7 O6 75.35(19) 2_765 2_765 ?
O59 Zr7 O6 138.14(19) . 2_765 ?
O5 Zr7 O6 71.2(2) 2_765 . ?
O5 Zr7 O6 71.2(2) . . ?
O69 Zr7 O6 72.7(2) 2_765 . ?
O69 Zr7 O6 142.6(2) . . ?
O59 Zr7 O6 138.13(19) 2_765 . ?
O59 Zr7 O6 75.35(19) . . ?
O6 Zr7 O6 122.8(2) 2_765 . ?
O5 Zr7 Zr6 32.29(16) 2_765 2_765 ?
O5 Zr7 Zr6 84.24(14) . 2_765 ?
O69 Zr7 Zr6 75.90(16) 2_765 2_765 ?
O69 Zr7 Zr6 166.65(16) . 2_765 ?
O59 Zr7 Zr6 108.83(14) 2_765 2_765 ?
O59 Zr7 Zr6 113.49(15) . 2_765 ?
O6 Zr7 Zr6 96.09(13) 2_765 2_765 ?
O6 Zr7 Zr6 38.92(13) . 2_765 ?
O5 Zr7 Zr6 84.24(14) 2_765 . ?
O5 Zr7 Zr6 32.29(16) . . ?
O69 Zr7 Zr6 166.64(16) 2_765 . ?
O69 Zr7 Zr6 75.90(16) . . ?
O59 Zr7 Zr6 113.49(15) 2_765 . ?
O59 Zr7 Zr6 108.84(14) . . ?
O6 Zr7 Zr6 38.92(13) 2_765 . ?
O6 Zr7 Zr6 96.09(13) . . ?
Zr6 Zr7 Zr6 90.84(3) 2_765 . ?
O5 Zr7 Zr5 32.45(16) 2_765 2_765 ?
O5 Zr7 Zr5 84.35(14) . 2_765 ?
O69 Zr7 Zr5 112.50(15) 2_765 2_765 ?
O69 Zr7 Zr5 110.12(16) . 2_765 ?
O59 Zr7 Zr5 75.37(14) 2_765 2_765 ?
O59 Zr7 Zr5 166.25(14) . 2_765 ?
O6 Zr7 Zr5 38.82(13) 2_765 2_765 ?
O6 Zr7 Zr5 96.30(13) . 2_765 ?
Zr6 Zr7 Zr5 60.64(2) 2_765 2_765 ?
Zr6 Zr7 Zr5 60.56(2) . 2_765 ?
O5 Zr7 Zr5 84.36(14) 2_765 . ?
O5 Zr7 Zr5 32.45(16) . . ?
O69 Zr7 Zr5 110.12(16) 2_765 . ?
O69 Zr7 Zr5 112.49(15) . . ?
O59 Zr7 Zr5 166.25(14) 2_765 . ?
O59 Zr7 Zr5 75.37(14) . . ?
O6 Zr7 Zr5 96.30(13) 2_765 . ?
O6 Zr7 Zr5 38.82(13) . . ?
Zr6 Zr7 Zr5 60.56(2) 2_765 . ?
Zr6 Zr7 Zr5 60.64(2) . . ?
Zr5 Zr7 Zr5 91.25(3) 2_765 . ?
O8 Zr8 O8 94.1(3) 2_765 . ?
O8 Zr8 O89 142.2(2) 2_765 2_765 ?
O8 Zr8 O89 85.1(2) . 2_765 ?
O8 Zr8 O89 85.1(2) 2_765 . ?
O8 Zr8 O89 142.2(2) . . ?
O89 Zr8 O89 117.6(3) 2_765 . ?
O8 Zr8 O79 144.9(2) 2_765 . ?
O8 Zr8 O79 82.1(2) . . ?
O89 Zr8 O79 72.46(19) 2_765 . ?
O89 Zr8 O79 77.5(2) . . ?
O8 Zr8 O79 82.1(2) 2_765 2_765 ?
O8 Zr8 O79 144.9(2) . 2_765 ?
O89 Zr8 O79 77.5(2) 2_765 2_765 ?
O89 Zr8 O79 72.45(19) . 2_765 ?
O79 Zr8 O79 120.1(3) . 2_765 ?
O8 Zr8 O7 70.7(2) 2_765 2_765 ?
O8 Zr8 O7 70.6(2) . 2_765 ?
O89 Zr8 O7 73.59(19) 2_765 2_765 ?
O89 Zr8 O7 141.9(2) . 2_765 ?
O79 Zr8 O7 137.7(2) . 2_765 ?
O79 Zr8 O7 75.32(19) 2_765 2_765 ?
O8 Zr8 O7 70.6(2) 2_765 . ?
O8 Zr8 O7 70.7(2) . . ?
O89 Zr8 O7 141.9(2) 2_765 . ?
O89 Zr8 O7 73.59(19) . . ?
O79 Zr8 O7 75.32(19) . . ?
O79 Zr8 O7 137.7(2) 2_765 . ?
O7 Zr8 O7 121.8(2) 2_765 . ?
O8 Zr8 Zr6 83.59(14) 2_765 2_765 ?
O8 Zr8 Zr6 32.08(14) . 2_765 ?
O89 Zr8 Zr6 75.95(15) 2_765 2_765 ?
O89 Zr8 Zr6 166.44(16) . 2_765 ?
O79 Zr8 Zr6 108.01(15) . 2_765 ?
O79 Zr8 Zr6 113.22(14) 2_765 2_765 ?
O7 Zr8 Zr6 38.60(13) 2_765 2_765 ?
O7 Zr8 Zr6 95.52(13) . 2_765 ?
O8 Zr8 Zr6 32.08(14) 2_765 . ?
O8 Zr8 Zr6 83.59(14) . . ?
O89 Zr8 Zr6 166.44(16) 2_765 . ?
O89 Zr8 Zr6 75.95(15) . . ?
O79 Zr8 Zr6 113.22(14) . . ?
O79 Zr8 Zr6 108.00(15) 2_765 . ?
O7 Zr8 Zr6 95.52(13) 2_765 . ?
O7 Zr8 Zr6 38.60(13) . . ?
Zr6 Zr8 Zr6 90.50(3) 2_765 . ?
O8 Zr8 Zr5 32.06(15) 2_765 2_765 ?
O8 Zr8 Zr5 83.62(14) . 2_765 ?
O89 Zr8 Zr5 110.99(14) 2_765 2_765 ?
O89 Zr8 Zr5 111.77(15) . 2_765 ?
O79 Zr8 Zr5 164.92(16) . 2_765 ?
O79 Zr8 Zr5 74.79(15) 2_765 2_765 ?
O7 Zr8 Zr5 38.68(14) 2_765 2_765 ?
O7 Zr8 Zr5 95.49(12) . 2_765 ?
Zr6 Zr8 Zr5 60.34(2) 2_765 2_765 ?
Zr6 Zr8 Zr5 60.26(2) . 2_765 ?
O8 Zr8 Zr5 83.62(14) 2_765 . ?
O8 Zr8 Zr5 32.06(15) . . ?
O89 Zr8 Zr5 111.78(15) 2_765 . ?
O89 Zr8 Zr5 110.99(14) . . ?
O79 Zr8 Zr5 74.79(15) . . ?
O79 Zr8 Zr5 164.93(16) 2_765 . ?
O7 Zr8 Zr5 95.49(12) 2_765 . ?
O7 Zr8 Zr5 38.67(14) . . ?
Zr6 Zr8 Zr5 60.26(2) 2_765 . ?
Zr6 Zr8 Zr5 60.34(2) . . ?
Zr5 Zr8 Zr5 90.54(3) 2_765 . ?
Zr7 O5 Zr6 115.5(3) . . ?
Zr7 O5 Zr5 115.3(3) . . ?
Zr6 O5 Zr5 116.8(2) . . ?
Zr5 O6 Zr6 104.7(2) . 2_765 ?
Zr5 O6 Zr7 99.9(2) . . ?
Zr6 O6 Zr7 99.8(2) 2_765 . ?
Zr6 O7 Zr5 104.62(19) . . ?
Zr6 O7 Zr8 100.5(2) . . ?
Zr5 O7 Zr8 100.6(2) . . ?
Zr8 O8 Zr6 115.8(2) . 2_765 ?
Zr8 O8 Zr5 116.0(2) . . ?
Zr6 O8 Zr5 116.4(2) 2_765 . ?
O59 C51 O58 126.0(7) . . ?
O59 C51 C52 117.9(7) . . ?
O58 C51 C52 116.1(7) . . ?
N53 C52 C51 109.5(7) . . ?
N53 C52 C54 112.4(7) . . ?
C51 C52 C54 113.3(7) . . ?
C55 C54 C52 112.5(7) . . ?
C60 C55 C56 118.3(8) . . ?
C60 C55 C54 121.5(8) . . ?
C56 C55 C54 120.2(8) . . ?
C57 C56 C55 121.6(9) . . ?
C56 C57 C58 119.1(9) . . ?
C59 C58 C57 120.4(8) . . ?
C59 C58 O57 122.6(9) . . ?
C57 C58 O57 117.0(9) . . ?
C58 C59 C60 120.0(9) . . ?
C55 C60 C59 120.6(8) . . ?
C51 O58 Zr5 135.3(5) . . ?
C51 O59 Zr7 131.1(5) . . ?
O68 C61 O69 127.4(8) . . ?
O68 C61 C62 118.6(7) . . ?
O69 C61 C62 113.9(7) . . ?
N63 C62 C61 109.5(7) . . ?
N63 C62 C64 112.5(7) . . ?
C61 C62 C64 105.7(7) . . ?
C65 C64 C62 117.8(7) . . ?
C66 C65 C70 119.6(8) . . ?
C66 C65 C64 120.8(8) . . ?
C70 C65 C64 119.4(8) . . ?
C65 C66 C67 121.4(8) . . ?
C68 C67 C66 118.1(8) . . ?
O67 C68 C69 116.5(8) . . ?
O67 C68 C67 122.6(8) . . ?
C69 C68 C67 120.8(8) . . ?
C68 C69 C70 119.8(8) . . ?
C69 C70 C65 120.1(8) . . ?
C61 O68 Zr6 133.1(5) . . ?
C61 O69 Zr7 129.9(5) . . ?
O79 C71 O78 126.8(8) . . ?
O79 C71 C72 117.5(7) . . ?
O78 C71 C72 115.8(7) . . ?
N73 C72 C71 109.0(7) . . ?
N73 C72 C74 110.1(7) . . ?
C71 C72 C74 114.0(7) . . ?
C75 C74 C72 112.8(7) . . ?
C76 C75 C80 118.7(10) . . ?
C76 C75 C74 122.1(9) . . ?
C80 C75 C74 119.0(9) . . ?
C77 C76 C75 121.9(12) . . ?
C78 C77 C76 120.6(13) . . ?
C77 C78 C79 120.4(12) . . ?
C77 C78 O77 121.1(15) . . ?
C79 C78 O77 118.5(16) . . ?
C78 C79 C80 120.6(13) . . ?
C75 C80 C79 117.7(13) . . ?
C71 O78 Zr5 135.2(5) . . ?
C71 O79 Zr8 130.4(6) . . ?
O89 C81 O88 127.0(8) . . ?
O89 C81 C82 115.5(7) . . ?
O88 C81 C82 117.4(7) . . ?
N83 C82 C81 108.6(7) . . ?
N83 C82 C84 111.4(7) . . ?
C81 C82 C84 111.1(6) . . ?
C85 C84 C82 111.4(7) . . ?
C86 C85 C90 116.4(8) . . ?
C86 C85 C84 122.3(8) . . ?
C90 C85 C84 121.3(8) . . ?
C87 C86 C85 122.9(9) . . ?
C86 C87 C88 118.4(10) . . ?
O87 C88 C89 119.4(11) . . ?
O87 C88 C87 121.1(11) . . ?
C89 C88 C87 119.5(9) . . ?
C88 C89 C90 120.7(10) . . ?
C89 C90 C85 122.0(9) . . ?
C81 O88 Zr6 133.8(5) . . ?
C81 O89 Zr8 131.2(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 2.074(5) . ?
Zr1 O1 2.077(5) . ?
Zr1 O1W 2.189(6) . ?
Zr1 O2W 2.194(5) . ?
Zr1 O38 2.231(5) . ?
Zr1 O2 2.242(5) . ?
Zr1 O3 2.252(5) . ?
Zr1 O18 2.259(5) . ?
Zr1 Zr3 3.4937(9) . ?
Zr1 Zr4 3.5244(9) . ?
Zr1 Zr2 3.5331(9) 2_665 ?
Zr1 Zr2 3.5388(10) . ?
Zr2 O4 2.074(5) 2_665 ?
Zr2 O1 2.079(5) . ?
Zr2 O4W 2.183(5) . ?
Zr2 O3W 2.208(5) . ?
Zr2 O3 2.226(5) . ?
Zr2 O2 2.242(5) 2_665 ?
Zr2 O28 2.250(5) . ?
Zr2 O48 2.267(5) . ?
Zr2 Zr3 3.5079(9) . ?
Zr2 Zr4 3.5121(10) . ?
Zr3 O1 2.048(5) 2_665 ?
Zr3 O1 2.048(5) . ?
Zr3 O19 2.217(5) 2_665 ?
Zr3 O19 2.217(5) . ?
Zr3 O29 2.234(5) . ?
Zr3 O29 2.234(5) 2_665 ?
Zr3 O2 2.338(5) . ?
Zr3 O2 2.338(5) 2_665 ?
Zr4 O4 2.065(5) 2_665 ?
Zr4 O4 2.065(5) . ?
Zr4 O49 2.189(5) . ?
Zr4 O49 2.189(5) 2_665 ?
Zr4 O39 2.215(5) . ?
Zr4 O39 2.215(5) 2_665 ?
Zr4 O3 2.354(5) . ?
Zr4 O3 2.355(5) 2_665 ?
C11 O18 1.253(9) . ?
C11 O19 1.267(9) . ?
C11 C12 1.547(10) . ?
C12 N13 1.489(11) . ?
C12 C14 1.517(12) . ?
C14 C15 1.492(11) . ?
C15 C16 1.386(13) . ?
C15 C20 1.422(14) . ?
C16 C17 1.395(12) . ?
C17 C18 1.369(13) . ?
C18 C19 1.366(13) . ?
C18 O17 1.394(10) . ?
C19 C20 1.383(12) . ?
C21 O28 1.244(9) . ?
C21 O29 1.274(9) . ?
C21 C22 1.515(11) . ?
C22 N23 1.501(10) . ?
C22 C24 1.547(11) . ?
C24 C25 1.497(12) . ?
C25 C26 1.362(14) . ?
C25 C30 1.399(13) . ?
C26 C27 1.405(14) . ?
C27 C28 1.367(15) . ?
C28 C29 1.370(15) . ?
C28 O27 1.403(11) . ?
C29 C30 1.396(13) . ?
C31 O38 1.250(10) . ?
C31 O39 1.273(9) . ?
C31 C32 1.526(11) . ?
C32 N33 1.495(10) . ?
C32 C34 1.547(12) . ?
C34 C35 1.488(12) . ?
C35 C36 1.376(14) . ?
C35 C40 1.401(14) . ?
C36 C37 1.378(15) . ?
C37 C38 1.379(16) . ?
C38 C39 1.359(15) . ?
C38 O37 1.380(12) . ?
C39 C40 1.411(13) . ?
C41 O48 1.243(10) . ?
C41 O49 1.264(10) . ?
C41 C42 1.536(11) . ?
C42 N43 1.469(11) . ?
C42 C44 1.520(11) . ?
C44 C45 1.513(11) . ?
C45 C46 1.387(13) . ?
C45 C50 1.401(12) . ?
C46 C47 1.391(12) . ?
C47 C48 1.372(14) . ?
C48 O47 1.378(11) . ?
C48 C49 1.386(14) . ?
C49 C50 1.386(13) . ?
Zr5 O5 2.076(6) . ?
Zr5 O8 2.079(5) . ?
Zr5 O5W 2.204(6) . ?
Zr5 O78 2.220(6) . ?
Zr5 O6W 2.221(5) . ?
Zr5 O6 2.226(5) . ?
Zr5 O7 2.237(6) . ?
Zr5 O58 2.240(6) . ?
Zr5 Zr7 3.4974(10) . ?
Zr5 Zr8 3.5188(10) . ?
Zr5 Zr6 3.5265(9) 2_765 ?
Zr5 Zr6 3.5306(10) . ?
Zr6 O8 2.069(5) 2_765 ?
Zr6 O5 2.069(6) . ?
Zr6 O8W 2.206(6) . ?
Zr6 O7W 2.208(5) . ?
Zr6 O7 2.225(5) . ?
Zr6 O6 2.229(5) 2_765 ?
Zr6 O88 2.277(6) . ?
Zr6 O68 2.296(5) . ?
Zr6 Zr7 3.4962(10) . ?
Zr6 Zr8 3.5062(10) . ?
Zr7 O5 2.064(5) 2_765 ?
Zr7 O5 2.064(5) . ?
Zr7 O69 2.176(6) 2_765 ?
Zr7 O69 2.176(6) . ?
Zr7 O59 2.219(5) 2_765 ?
Zr7 O59 2.219(5) . ?
Zr7 O6 2.342(5) 2_765 ?
Zr7 O6 2.342(5) . ?
Zr8 O8 2.069(5) 2_765 ?
Zr8 O8 2.069(5) . ?
Zr8 O89 2.172(5) 2_765 ?
Zr8 O89 2.172(5) . ?
Zr8 O79 2.244(6) . ?
Zr8 O79 2.244(6) 2_765 ?
Zr8 O7 2.336(5) 2_765 ?
Zr8 O7 2.336(5) . ?
C51 O59 1.253(10) . ?
C51 O58 1.265(10) . ?
C51 C52 1.516(11) . ?
C52 N53 1.477(11) . ?
C52 C54 1.531(12) . ?
C54 C55 1.519(12) . ?
C55 C60 1.382(12) . ?
C55 C56 1.386(13) . ?
C56 C57 1.377(13) . ?
C57 C58 1.384(14) . ?
C58 C59 1.369(13) . ?
C58 O57 1.390(10) . ?
C59 C60 1.391(12) . ?
C61 O68 1.233(10) . ?
C61 O69 1.282(10) . ?
C61 C62 1.514(11) . ?
C62 N63 1.483(11) . ?
C62 C64 1.558(13) . ?
C64 C65 1.514(12) . ?
C65 C66 1.365(13) . ?
C65 C70 1.391(12) . ?
C66 C67 1.409(12) . ?
C67 C68 1.388(12) . ?
C68 O67 1.379(10) . ?
C68 C69 1.383(13) . ?
C69 C70 1.389(12) . ?
C71 O79 1.253(10) . ?
C71 O78 1.269(10) . ?
C71 C72 1.502(11) . ?
C72 N73 1.500(11) . ?
C72 C74 1.541(12) . ?
C74 C75 1.516(13) . ?
C75 C76 1.374(14) . ?
C75 C80 1.406(15) . ?
C76 C77 1.365(16) . ?
C77 C78 1.33(2) . ?
C78 C79 1.38(2) . ?
C78 O77 1.394(15) . ?
C79 C80 1.409(17) . ?
C81 O89 1.257(10) . ?
C81 O88 1.258(10) . ?
C81 C82 1.527(11) . ?
C82 N83 1.489(11) . ?
C82 C84 1.530(11) . ?
C84 C85 1.505(12) . ?
C85 C86 1.385(13) . ?
C85 C90 1.391(13) . ?
C86 C87 1.384(14) . ?
C87 C88 1.408(15) . ?
C88 O87 1.361(12) . ?
C88 C89 1.363(16) . ?
C89 C90 1.373(14) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 Cl14^b 1.00 2.14 3.135(7) 171.2 . yes
O3 H3 Cl2 0.85 2.32 3.167(5) 176.0 . yes
O1W H11W Cl1 0.85 2.24 3.005(6) 151.0 . yes
O1W H12W Cl13^a 0.86 2.26 3.095(10) 162.6 . yes
O1W H12W O33W^b 0.86 1.88 2.745(14) 177.0 . yes
O2W H21W O14W 0.89 1.82 2.692(8) 166.5 . yes
O2W H22W Cl2 0.89 2.16 3.035(6) 170.1 . yes
O3W H31W O9W 0.87 1.83 2.694(8) 167.9 . yes
O3W H32W Cl3 0.88 2.27 3.135(6) 169.4 . yes
O4W H41W O11W 0.86 1.88 2.731(8) 170.0 . yes
O4W H42W O12W 0.85 1.83 2.681(8) 172.8 . yes
N13 H13A O57 0.91 2.07 2.817(9) 138.0 3_456 yes
N13 H13B O14W 0.91 2.01 2.872(10) 158.4 . yes
N13 H13C Cl13^a 0.91 2.49 3.382(12) 165.7 . yes
N13 H13C O33W^b 0.91 1.81 2.721(16) 174.8 . yes
C14 H14B Cl14^b 0.99 2.68 3.567(10) 149.1 . yes
O17 H17A O20W 0.84 1.77 2.576(10) 160.4 . yes
N23 H23A O9W 0.91 2.07 2.957(10) 165.8 . yes
N23 H23B Cl10 0.91 2.59 3.304(8) 135.3 1_556 yes
N23 H23C O12W 0.91 1.93 2.831(10) 168.0 . yes
C24 H24B O67 0.99 2.61 3.306(11) 127.7 3_456 yes
O27 H27A Cl5 0.84 2.24 3.069(9) 170.1 . yes
N33 H33A Cl2 0.91 2.60 3.374(9) 143.9 . yes
N33 H33A Cl8 0.91 2.97 3.421(8) 112.7 3_455 yes
N33 H33B O18W 0.91 1.94 2.814(10) 160.6 . yes
N33 H33C Cl6 0.91 2.86 3.350(8) 115.2 3_455 yes
C34 H34B Cl8 0.99 2.78 3.662(8) 149.4 3_455 yes
O37 H37A O22W 0.84 1.86 2.671(13) 162.7 . yes
N43 H43A O27W 0.91 1.97 2.864(16) 165.4 . yes
N43 H43B Cl3 0.91 2.32 3.197(8) 161.7 . yes
N43 H43C O11W 0.91 1.95 2.858(11) 171.8 . yes
C49 H49 Cl10 0.95 2.84 3.603(9) 138.1 . yes
O47 H47A Cl10 0.84 2.37 3.182(8) 162.4 . yes
O6 H6 Cl11^a 1.00 1.95 2.945(7) 173.4 . yes
O7 H7 O15W 1.00 1.73 2.725(7) 177.7 . yes
O5W H51W O13W 0.85 1.85 2.701(9) 170.2 . yes
O5W H52W Cl7 0.86 2.27 3.124(6) 169.7 . yes
O6W H61W Cl6 0.85 2.26 3.106(6) 174.4 . yes
O6W H62W Cl8 0.86 2.20 3.050(6) 171.8 . yes
O7W H71W O17W 0.86 1.87 2.724(10) 172.6 . yes
O7W H72W O16W 0.86 1.89 2.745(9) 168.8 . yes
O8W H81W O10W 0.86 1.85 2.713(10) 177.2 . yes
O8W H82W O30W 0.86 2.65 3.314(12) 135.1 2_765 yes
O8W H82W Cl11^a 0.86 2.90 3.598(8) 139.3 2_765 yes
O8W H82W O35W^a 0.86 2.33 2.833(19) 118.0 . yes
O8W H82W Cl12^b 0.86 2.56 3.123(10) 124.4 . yes
N53 H53A O13W 0.91 1.94 2.846(10) 174.4 . yes
N53 H53B O17 0.91 2.02 2.831(9) 147.2 3_556 yes
N53 H53C Cl8 0.91 2.24 3.103(9) 157.4 . yes
C54 H54B Cl11^a 0.99 2.95 3.610(10) 125.0 . yes
O57 H57A O25W 0.84 1.88 2.711(15) 169.3 . yes
N63 H63A O16W 0.91 1.89 2.796(11) 174.8 . yes
N63 H63B O27 0.91 2.10 2.880(10) 142.5 3_556 yes
N63 H63C O35W^a 0.91 2.03 2.93(2) 165.7 . yes
N63 H63C Cl12^b 0.91 2.30 3.206(11) 171.5 . yes
C64 H64B Cl8 0.99 2.96 3.936(10) 169.8 . yes
O67 H67A Cl9 0.85 2.23 3.083(7) 173.4 . yes
N73 H73A Cl6 0.91 2.34 3.243(8) 172.0 . yes
N73 H73B O26W 0.91 1.89 2.786(13) 167.6 . yes
N73 H73C O29W 0.91 2.55 3.109(11) 119.9 . yes
N73 H73C Cl7 0.91 2.50 3.267(7) 142.9 . yes
O77 H77A O31W 0.88 2.10 2.969(18) 175.2 . yes
N83 H83A O10W 0.91 1.97 2.875(12) 172.6 . yes
N83 H83B O19W 0.91 2.10 2.801(10) 133.0 3 yes
N83 H83C O17W 0.91 2.02 2.906(10) 165.6 . yes
O87 H87A O21W 0.84 1.93 2.764(14) 175.6 . yes
O2 H2 Cl14^b 1.00 2.14 3.135(7) 171.2 . yes
O3 H3 Cl2 0.85 2.32 3.167(5) 176.0 . yes
O1W H11W Cl1 0.85 2.24 3.005(6) 151.0 . yes
O1W H12W Cl13^a 0.86 2.26 3.095(10) 162.6 . yes
O1W H12W O33W^b 0.86 1.88 2.745(14) 177.0 . yes
O2W H21W O14W 0.89 1.82 2.692(8) 166.5 . yes
O2W H22W Cl2 0.89 2.16 3.035(6) 170.1 . yes
O3W H31W O9W 0.87 1.83 2.694(8) 167.9 . yes
O3W H32W Cl3 0.88 2.27 3.135(6) 169.4 . yes
O4W H41W O11W 0.86 1.88 2.731(8) 170.0 . yes
O4W H42W O12W 0.85 1.83 2.681(8) 172.8 . yes
N13 H13A O57 0.91 2.07 2.817(9) 138.0 3_456 yes
N13 H13B O14W 0.91 2.01 2.872(10) 158.4 . yes
N13 H13C Cl13^a 0.91 2.49 3.382(12) 165.7 . yes
N13 H13C O33W^b 0.91 1.81 2.721(16) 174.8 . yes
C14 H14B Cl14^b 0.99 2.68 3.567(10) 149.1 . yes
O17 H17A O20W 0.84 1.77 2.576(10) 160.4 . yes
N23 H23A O9W 0.91 2.07 2.957(10) 165.8 . yes
N23 H23B Cl10 0.91 2.59 3.304(8) 135.3 1_556 yes
N23 H23C O12W 0.91 1.93 2.831(10) 168.0 . yes
C24 H24B O67 0.99 2.61 3.306(11) 127.7 3_456 yes
O27 H27A Cl5 0.84 2.24 3.069(9) 170.1 . yes
N33 H33A Cl2 0.91 2.60 3.374(9) 143.9 . yes
N33 H33A Cl8 0.91 2.97 3.421(8) 112.7 3_455 yes
N33 H33B O18W 0.91 1.94 2.814(10) 160.6 . yes
N33 H33C Cl6 0.91 2.86 3.350(8) 115.2 3_455 yes
C34 H34B Cl8 0.99 2.78 3.662(8) 149.4 3_455 yes
O37 H37A O22W 0.84 1.86 2.671(13) 162.7 . yes
N43 H43A O27W 0.91 1.97 2.864(16) 165.4 . yes
N43 H43B Cl3 0.91 2.32 3.197(8) 161.7 . yes
N43 H43C O11W 0.91 1.95 2.858(11) 171.8 . yes
C49 H49 Cl10 0.95 2.84 3.603(9) 138.1 . yes
O47 H47A Cl10 0.84 2.37 3.182(8) 162.4 . yes
O6 H6 Cl11^a 1.00 1.95 2.945(7) 173.4 . yes
O7 H7 O15W 1.00 1.73 2.725(7) 177.7 . yes
O5W H51W O13W 0.85 1.85 2.701(9) 170.2 . yes
O5W H52W Cl7 0.86 2.27 3.124(6) 169.7 . yes
O6W H61W Cl6 0.85 2.26 3.106(6) 174.4 . yes
O6W H62W Cl8 0.86 2.20 3.050(6) 171.8 . yes
O7W H71W O17W 0.86 1.87 2.724(10) 172.6 . yes
O7W H72W O16W 0.86 1.89 2.745(9) 168.8 . yes
O8W H81W O10W 0.86 1.85 2.713(10) 177.2 . yes
O8W H82W O30W 0.86 2.65 3.314(12) 135.1 2_765 yes
O8W H82W Cl11^a 0.86 2.90 3.598(8) 139.3 2_765 yes
O8W H82W O35W^a 0.86 2.33 2.833(19) 118.0 . yes
O8W H82W Cl12^b 0.86 2.56 3.123(10) 124.4 . yes
N53 H53A O13W 0.91 1.94 2.846(10) 174.4 . yes
N53 H53B O17 0.91 2.02 2.831(9) 147.2 3_556 yes
N53 H53C Cl8 0.91 2.24 3.103(9) 157.4 . yes
C54 H54B Cl11^a 0.99 2.95 3.610(10) 125.0 . yes
O57 H57A O25W 0.84 1.88 2.711(15) 169.3 . yes
N63 H63A O16W 0.91 1.89 2.796(11) 174.8 . yes
N63 H63B O27 0.91 2.10 2.880(10) 142.5 3_556 yes
N63 H63C O35W^a 0.91 2.03 2.93(2) 165.7 . yes
N63 H63C Cl12^b 0.91 2.30 3.206(11) 171.5 . yes
C64 H64B Cl8 0.99 2.96 3.936(10) 169.8 . yes
O67 H67A Cl9 0.85 2.23 3.083(7) 173.4 . yes
N73 H73A Cl6 0.91 2.34 3.243(8) 172.0 . yes
N73 H73B O26W 0.91 1.89 2.786(13) 167.6 . yes
N73 H73C O29W 0.91 2.55 3.109(11) 119.9 . yes
N73 H73C Cl7 0.91 2.50 3.267(7) 142.9 . yes
O77 H77A O31W 0.88 2.10 2.969(18) 175.2 . yes
N83 H83A O10W 0.91 1.97 2.875(12) 172.6 . yes
N83 H83B O19W 0.91 2.10 2.801(10) 133.0 3 yes
N83 H83C O17W 0.91 2.02 2.906(10) 165.6 . yes
O87 H87A O21W 0.84 1.93 2.764(14) 175.6 . yes
