#------------------------------------------------------------------------------
#$Date: 2024-12-06 16:26:37 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572613.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_1572613
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(C11H12N2O2)8(OH)4(O)4(OH2)8]Cl12.16.5(H2O)'
_chemical_formula_moiety         'C88 H116 Cl12 N16 O32 Zr6, 35(H2 O)'
_chemical_formula_sum            'C88 H186 Cl12 N16 O67 Zr6'
_chemical_formula_weight         3513.24
_chemical_name_systematic
'bis[Octa(mu-L-tryptophan-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/16.5)'
_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                102.240(4)
_cell_angle_beta                 93.269(3)
_cell_angle_gamma                111.660(4)
_cell_formula_units_Z            2
_cell_length_a                   18.5786(7)
_cell_length_b                   20.2190(8)
_cell_length_c                   21.8305(9)
_cell_measurement_reflns_used    52596
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.425
_cell_measurement_theta_min      1.929
_cell_volume                     7365.1(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.1872
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52596
_diffrn_reflns_point_group_measured_fraction_full 0.636
_diffrn_reflns_point_group_measured_fraction_max 0.546
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_min         1.929
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.950
_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    1.584
_exptl_crystal_description       plate
_exptl_crystal_F_000             3612
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.856
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.09(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3167
_refine_ls_number_reflns         36694
_refine_ls_number_restraints     668
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0784P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.2137
_reflns_Friedel_coverage         0.255
_reflns_Friedel_fraction_full    0.272
_reflns_Friedel_fraction_max     0.222
_reflns_number_gt                22087
_reflns_number_total             36694
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00969j2.cif
_cod_data_source_block           ZrTrp
_cod_depositor_comments
'Adding full bibliography for 1572610--1572614.cif.'
_cod_database_code               1572613
_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
Zr5 Zr 0.66657(9) 0.72759(9) 0.60223(8) 0.0183(4) Uani 1 1 d . . . . .
Zr1 Zr 0.66860(9) 0.87094(9) 0.72817(8) 0.0183(4) Uani 1 1 d . . . . .
Zr3 Zr 0.83199(9) 0.86361(8) 0.81300(8) 0.0172(4) Uani 1 1 d . . . . .
Zr2 Zr 0.82895(9) 0.71946(9) 0.68826(8) 0.0172(4) Uani 1 1 d . . . . .
Zr4 Zr 0.66101(9) 0.70562(8) 0.75738(8) 0.0175(4) Uani 1 1 d . . . . .
Zr6 Zr 0.83615(9) 0.88548(9) 0.65698(8) 0.0185(4) Uani 1 1 d . . . . .
Zr12 Zr 1.44103(10) 1.29091(9) 1.15833(8) 0.0200(4) Uani 1 1 d . . . . .
Zr7 Zr 1.25097(9) 1.25330(9) 1.19578(8) 0.0195(4) Uani 1 1 d . . . . .
Zr8 Zr 1.44385(9) 1.13670(9) 1.20543(8) 0.0190(4) Uani 1 1 d . . . . .
Zr11 Zr 1.29161(10) 1.11770(9) 1.09073(8) 0.0186(4) Uani 1 1 d . . . . .
Zr10 Zr 1.25325(9) 1.09948(9) 1.24256(8) 0.0186(4) Uani 1 1 d . . . . .
Zr9 Zr 1.40397(10) 1.27324(9) 1.31066(8) 0.0200(4) Uani 1 1 d . . . . .
Cl24 Cl 1.2119(3) 1.2221(2) 0.9405(2) 0.0304(11) Uani 1 1 d . . . . .
Cl16 Cl 0.9454(3) 0.7441(2) 0.9255(2) 0.0312(11) Uani 1 1 d . . . . .
Cl11 Cl 0.5494(3) 0.4684(3) 0.4896(2) 0.0368(12) Uani 1 1 d . . . . .
Cl7 Cl 0.2775(3) 0.3737(3) 0.4686(2) 0.0384(13) Uani 1 1 d . . . . .
Cl14 Cl 0.7850(3) 0.6378(3) 0.4475(2) 0.0359(12) Uani 1 1 d . . . . .
Cl22 Cl 0.9112(3) 1.1187(3) 0.9016(3) 0.0468(15) Uani 1 1 d . . . . .
Cl23 Cl 0.9802(3) 1.2121(3) 1.1496(3) 0.0459(14) Uani 1 1 d . . . . .
Cl13 Cl 0.6986(3) 0.2606(3) 0.3185(3) 0.0446(14) Uani 1 1 d . . . . .
Cl10 Cl 0.5632(3) 0.5977(3) 0.3566(3) 0.0452(14) Uani 1 1 d . . . . .
Cl20 Cl 1.0371(3) 0.9947(3) 0.9651(3) 0.0488(15) Uani 1 1 d . . . . .
Cl12 Cl 0.5729(3) 0.3656(3) 0.6622(3) 0.0456(14) Uani 1 1 d . . . . .
Cl4 Cl 0.4979(3) 0.7671(3) 0.9628(3) 0.0480(14) Uani 1 1 d . . . . .
Cl18 Cl 1.2791(3) 0.8719(3) 1.0276(3) 0.0493(15) Uani 1 1 d . . . . .
Cl8 Cl 0.4486(3) 0.1201(3) 0.4098(3) 0.0474(14) Uani 1 1 d . . . . .
Cl21 Cl 0.8851(4) 0.9112(3) 1.1073(3) 0.0573(17) Uani 1 1 d . . . . .
Cl5 Cl 0.3509(5) 0.6498(4) 0.5738(3) 0.072(2) Uani 1 1 d . . . . .
Cl3 Cl 0.7299(4) 1.0560(4) 0.4836(4) 0.084(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5890(5) 1.2137(4) 0.9052(5) 0.094(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6031(6) 1.0691(5) 1.0563(4) 0.100(3) Uani 1 1 d . . . . .
Cl19 Cl 1.3904(4) 1.1264(5) 0.7570(4) 0.082(2) Uani 1 1 d . . . . .
Cl17 Cl 1.0874(5) 0.9273(6) 0.7425(5) 0.112(3) Uani 1 1 d . . . . .
Cl6 Cl 0.3134(5) 0.5664(4) 0.3499(5) 0.096(3) Uani 1 1 d . . . . .
O178 O 1.1436(7) 1.2068(6) 1.2410(5) 0.023(3) Uani 1 1 d . . . . .
O3 O 0.7814(6) 0.7529(6) 0.7666(5) 0.018(3) Uani 1 1 d . . . . .
O1H O 0.7026(6) 0.8486(6) 0.6306(6) 0.020(3) Uani 1 1 d . U . . .
H1H H 0.685090 0.871236 0.599258 0.030 Uiso 1 1 calc R U . . .
O1 O 0.7878(6) 0.8956(6) 0.7396(5) 0.015(2) Uani 1 1 d . U . . .
O8 O 1.3243(6) 1.0959(6) 1.1728(5) 0.020(3) Uani 1 1 d . . . . .
O59 O 0.7992(6) 0.8085(6) 0.8975(5) 0.018(3) Uani 1 1 d . . . . .
O6 O 1.3220(6) 1.2284(6) 1.1327(5) 0.017(3) Uani 1 1 d . . . . .
O7 O 1.2895(7) 1.2118(6) 1.2627(6) 0.025(3) Uani 1 1 d . . . . .
O89 O 0.5537(7) 0.6149(6) 0.7003(6) 0.022(3) Uani 1 1 d . U . . .
O188 O 1.2819(7) 1.0097(7) 1.2616(6) 0.026(3) Uani 1 1 d . . . . .
O119 O 1.5264(7) 1.3928(6) 1.2213(5) 0.022(3) Uani 1 1 d . . . . .
O2 O 0.6396(7) 0.7600(6) 0.6929(5) 0.020(3) Uani 1 1 d . . . . .
O138 O 1.1958(6) 1.0066(6) 1.0810(5) 0.021(3) Uani 1 1 d . . . . .
O29 O 0.7932(7) 0.6183(6) 0.7266(6) 0.023(3) Uani 1 1 d . . . . .
O48 O 0.8172(7) 0.9871(6) 0.6515(6) 0.024(3) Uani 1 1 d . . . . .
O69 O 0.9355(6) 0.9804(6) 0.7142(5) 0.022(3) Uani 1 1 d . . . . .
O3H O 0.8911(7) 0.8398(6) 0.7294(5) 0.021(3) Uani 1 1 d . . . . .
H3H H 0.949608 0.859026 0.737399 0.032 Uiso 1 1 calc R U . . .
O6W O 0.9384(7) 0.8596(6) 0.8587(6) 0.026(3) Uani 1 1 d . . . . .
H6WA H 0.944400 0.823980 0.871960 0.039 Uiso 1 1 d . U . . .
H6WB H 0.968400 0.897350 0.887550 0.039 Uiso 1 1 d . U . . .
O128 O 1.4443(7) 1.2776(6) 1.0563(5) 0.023(3) Uani 1 1 d . . . . .
O4 O 0.7861(6) 0.7724(6) 0.6334(5) 0.023(3) Uani 1 1 d . . . . .
O4H O 0.6975(6) 0.6635(6) 0.6622(5) 0.016(3) Uani 1 1 d . . . . .
H4H H 0.675727 0.608986 0.644678 0.025 Uiso 1 1 calc R U . . .
O15W O 1.5338(7) 1.1457(7) 1.2815(6) 0.030(3) Uani 1 1 d . . . . .
H15A H 1.581000 1.176310 1.296230 0.045 Uiso 1 1 d . U . . .
H15B H 1.514670 1.137850 1.315660 0.045 Uiso 1 1 d . U . . .
O8H O 1.3848(6) 1.1546(6) 1.2902(6) 0.021(3) Uani 1 1 d . . . . .
H8H H 1.398572 1.136774 1.326793 0.032 Uiso 1 1 calc R U . . .
O5 O 1.4542(7) 1.2448(6) 1.2323(5) 0.023(3) Uani 1 1 d . . . . .
Cl15 Cl 1.1448(7) 0.7327(6) 0.6862(6) 0.152(5) Uani 1 1 d . . . . .
O28 O 0.6794(7) 0.6052(6) 0.7639(5) 0.019(3) Uani 1 1 d . . . . .
O38 O 0.9291(7) 0.7575(6) 0.6335(6) 0.022(3) Uani 1 1 d . . . . .
O139 O 1.1688(6) 0.9958(6) 1.1777(6) 0.024(3) Uani 1 1 d . . . . .
O7W O 0.8345(7) 0.9502(6) 0.8921(5) 0.025(3) Uani 1 1 d . . . . .
H7WA H 0.822550 0.950660 0.929520 0.038 Uiso 1 1 d . U . . .
H7WB H 0.858080 0.997180 0.894810 0.038 Uiso 1 1 d . U . . .
O79 O 0.7169(6) 0.7666(6) 0.5190(6) 0.024(3) Uani 1 1 d . . . . .
O2H O 0.7034(6) 0.8297(6) 0.8072(6) 0.022(3) Uani 1 1 d . . . . .
H2H H 0.683540 0.842076 0.847933 0.033 Uiso 1 1 calc R U . . .
O19 O 0.5597(7) 0.7200(6) 0.7946(6) 0.023(3) Uani 1 1 d . . . . .
O149 O 1.3404(7) 1.2318(7) 1.3883(6) 0.032(3) Uani 1 1 d . . . . .
O148 O 1.2555(7) 1.1158(6) 1.3461(5) 0.022(3) Uani 1 1 d . . . . .
O18 O 0.5558(7) 0.8175(6) 0.7641(6) 0.028(3) Uani 1 1 d . . . . .
O169 O 1.2839(7) 1.3474(6) 1.1480(6) 0.024(3) Uani 1 1 d . U . . .
O179 O 1.1395(7) 1.1027(6) 1.2622(6) 0.025(3) Uani 1 1 d . . . . .
O6H O 1.4210(7) 1.1683(6) 1.1178(5) 0.022(3) Uani 1 1 d . . . . .
H6H H 1.452040 1.158649 1.083568 0.033 Uiso 1 1 calc R U . . .
O11W O 1.1485(7) 1.2337(7) 1.1292(6) 0.032(3) Uani 1 1 d . . . . .
H11A H 1.150100 1.257570 1.101660 0.049 Uiso 1 1 d . U . . .
H11B H 1.103430 1.223100 1.139410 0.049 Uiso 1 1 d . U . . .
O13W O 1.3210(7) 1.0366(6) 1.0272(6) 0.025(3) Uani 1 1 d . U . . .
H13E H 1.340010 1.038030 0.991660 0.037 Uiso 1 1 d . U . . .
H13F H 1.309790 0.989850 1.026350 0.037 Uiso 1 1 d . U . . .
O68 O 0.9338(7) 0.9695(7) 0.8133(6) 0.028(3) Uani 1 1 d . . . . .
O158 O 1.5639(7) 1.1970(6) 1.1825(6) 0.026(3) Uani 1 1 d . . . . .
O159 O 1.5595(7) 1.2925(7) 1.1475(6) 0.027(3) Uani 1 1 d . . . . .
O7H O 1.2081(7) 1.1318(6) 1.1568(5) 0.023(3) Uani 1 1 d . . . . .
H7H H 1.151098 1.105302 1.139688 0.035 Uiso 1 1 calc R U . . .
O12W O 1.1973(7) 1.1121(7) 1.0228(6) 0.031(3) Uani 1 1 d . . . . .
H12A H 1.149890 1.080840 1.009210 0.047 Uiso 1 1 d . U . . .
H12B H 1.203950 1.141100 0.998360 0.047 Uiso 1 1 d . U . . .
O189 O 1.4010(6) 1.0283(6) 1.2327(6) 0.022(3) Uani 1 1 d . . . . .
O14W O 1.4717(7) 1.0560(6) 1.1378(6) 0.028(3) Uani 1 1 d . . . . .
H14C H 1.459310 1.010060 1.136040 0.043 Uiso 1 1 d . U . . .
H14D H 1.509540 1.064480 1.115070 0.043 Uiso 1 1 d . U . . .
O118 O 1.5128(7) 1.3759(6) 1.3199(6) 0.024(3) Uani 1 1 d . . . . .
O1W O 0.5752(7) 0.8825(7) 0.6706(6) 0.027(3) Uani 1 1 d . . . . .
H1WA H 0.576980 0.924800 0.669790 0.040 Uiso 1 1 d . U . . .
H1WB H 0.526850 0.855340 0.663400 0.040 Uiso 1 1 d . U . . .
O168 O 1.4086(7) 1.3769(6) 1.1317(6) 0.026(3) Uani 1 1 d . U . . .
O3W O 0.6602(7) 0.6321(6) 0.5298(6) 0.026(3) Uani 1 1 d . . . . .
H3WA H 0.692390 0.629710 0.503550 0.039 Uiso 1 1 d . U . . .
H3WB H 0.625750 0.588580 0.520930 0.039 Uiso 1 1 d . U . . .
O9W O 1.3811(7) 1.3639(6) 1.3691(6) 0.030(3) Uani 1 1 d . . . . .
H9WA H 1.383340 1.397800 1.351290 0.045 Uiso 1 1 d . U . . .
H9WB H 1.348180 1.363490 1.394180 0.045 Uiso 1 1 d . U . . .
O58 O 0.6856(7) 0.7105(6) 0.8576(5) 0.024(3) Uani 1 1 d . . . . .
O5W O 0.9296(7) 0.7201(6) 0.7458(6) 0.026(3) Uani 1 1 d . . . . .
H5WA H 0.975210 0.753760 0.762700 0.038 Uiso 1 1 d . U . . .
H5WB H 0.933570 0.681760 0.754970 0.038 Uiso 1 1 d . U . . .
O39 O 0.9369(7) 0.8675(6) 0.6196(6) 0.022(3) Uani 1 1 d . . . . .
O5H O 1.3755(6) 1.3258(6) 1.2374(5) 0.021(3) Uani 1 1 d . . . . .
H5H H 1.387591 1.379682 1.251776 0.031 Uiso 1 1 calc R U . . .
O16W O 1.4929(6) 1.2760(6) 1.3813(6) 0.027(3) Uani 1 1 d . . . . .
H16A H 1.542370 1.296490 1.394570 0.041 Uiso 1 1 d . U . . .
H16B H 1.480490 1.234770 1.392790 0.041 Uiso 1 1 d . U . . .
O49 O 0.7188(7) 0.9825(6) 0.7083(6) 0.023(3) Uani 1 1 d . . . . .
O67S O 1.1459(7) 1.3026(7) 1.0418(6) 0.031(3) Uani 1 1 d . . . . .
H67A H 1.106840 1.304540 1.019080 0.046 Uiso 1 1 d . U . . .
H67B H 1.168820 1.283010 1.013440 0.046 Uiso 1 1 d . U . . .
O28S O 0.9510(7) 0.5987(6) 0.7671(6) 0.034(3) Uani 1 1 d . . . . .
H28A H 0.975730 0.607420 0.804710 0.051 Uiso 1 1 d . U . . .
H28B H 0.982370 0.589340 0.741530 0.051 Uiso 1 1 d . U . . .
O78 O 0.8206(7) 0.8746(6) 0.5530(6) 0.028(3) Uani 1 1 d . . . . .
O7S O 0.4062(8) 0.4694(7) 0.3039(7) 0.042(4) Uiso 1 1 d . . . . .
O2W O 0.5705(7) 0.7358(6) 0.5433(6) 0.029(3) Uani 1 1 d . . . . .
H2WA H 0.533800 0.694050 0.525650 0.044 Uiso 1 1 d . U . . .
H2WB H 0.582600 0.755500 0.512580 0.044 Uiso 1 1 d . U . . .
O88 O 0.5536(7) 0.6331(6) 0.6021(6) 0.028(3) Uani 1 1 d . . . . .
O20S O 0.6442(8) 0.5159(6) 0.6239(6) 0.040(4) Uani 1 1 d . . . . .
H20A H 0.621990 0.501880 0.585310 0.060 Uiso 1 1 d . U . . .
H20B H 0.628810 0.475030 0.635450 0.060 Uiso 1 1 d . U . . .
O8W O 0.6619(8) 0.9514(7) 0.8084(6) 0.036(4) Uani 1 1 d . . . . .
H8WA H 0.694060 0.997400 0.819220 0.055 Uiso 1 1 d . U . . .
H8WB H 0.621650 0.952220 0.823450 0.055 Uiso 1 1 d . U . . .
O10W O 1.2352(8) 1.3448(7) 1.2588(6) 0.035(3) Uani 1 1 d . . . . .
H10A H 1.225570 1.378330 1.247040 0.053 Uiso 1 1 d . U . . .
H10B H 1.209890 1.338230 1.289890 0.053 Uiso 1 1 d . U . . .
O4W O 0.8219(7) 0.6268(6) 0.6113(6) 0.026(3) Uani 1 1 d . . . . .
H4WA H 0.809350 0.580940 0.613640 0.039 Uiso 1 1 d . U . . .
H4WB H 0.857030 0.630780 0.586760 0.039 Uiso 1 1 d . U . . .
N113 N 1.6466(9) 1.4864(8) 1.3743(7) 0.028(3) Uani 1 1 d . U . . .
H11C H 1.639426 1.444832 1.387233 0.033 Uiso 1 1 calc R U . . .
H11D H 1.613444 1.506655 1.391056 0.033 Uiso 1 1 calc R U . . .
H11E H 1.696946 1.519148 1.387609 0.033 Uiso 1 1 calc R U . . .
O129 O 1.3422(7) 1.1685(6) 1.0110(5) 0.022(3) Uani 1 1 d . . . . .
Cl9 Cl 0.9317(7) 0.4795(6) 0.5355(7) 0.165(5) Uani 1 1 d . . . . .
O38S O 1.0511(7) 1.0572(7) 1.1151(6) 0.039(4) Uani 1 1 d . . . . .
H38A H 1.055040 1.047100 1.074810 0.059 Uiso 1 1 d . U . . .
H38B H 1.007370 1.022130 1.116110 0.059 Uiso 1 1 d . U . . .
O21S O 0.7993(8) 0.4880(7) 0.6123(6) 0.039(4) Uani 1 1 d . . . . .
H21A H 0.834580 0.484650 0.587380 0.059 Uiso 1 1 d . U . . .
H21B H 0.755200 0.462750 0.587790 0.059 Uiso 1 1 d . U . . .
O60S O 0.4290(7) 0.9115(7) 1.1226(7) 0.040(3) Uiso 1 1 d . . . . .
C22 C 0.7350(10) 0.5197(9) 0.7722(8) 0.020(3) Uani 1 1 d . U . . .
H22 H 0.682151 0.479025 0.757310 0.024 Uiso 1 1 calc R U . . .
C51 C 0.7435(10) 0.7515(9) 0.8994(8) 0.020(3) Uani 1 1 d . U . . .
N183 N 1.4028(8) 0.9022(8) 1.2476(7) 0.027(3) Uani 1 1 d . U . . .
H18A H 1.410276 0.902910 1.206913 0.032 Uiso 1 1 calc R U . . .
H18B H 1.396876 0.857413 1.253673 0.032 Uiso 1 1 calc R U . . .
H18C H 1.444920 0.937664 1.274590 0.032 Uiso 1 1 calc R U . . .
O65S O 1.0040(7) 1.2793(7) 0.9809(6) 0.036(3) Uiso 1 1 d . . . . .
O57S O 0.6487(7) 0.8607(7) 0.9144(6) 0.042(4) Uani 1 1 d . . . . .
H57A H 0.683990 0.889480 0.945580 0.063 Uiso 1 1 d . U . . .
H57B H 0.610010 0.839100 0.931860 0.063 Uiso 1 1 d . U . . .
O58S O 0.7449(8) 1.0972(7) 0.8394(7) 0.041(4) Uiso 1 1 d . . . . .
N73D N 0.8470(9) 0.8786(8) 0.2548(7) 0.038(4) Uani 1 1 d . U . . .
H73D H 0.833932 0.873058 0.214058 0.046 Uiso 1 1 calc R U . . .
O8S O 0.1483(8) 0.3418(8) 0.3532(7) 0.044(4) Uiso 1 1 d . . . . .
C181 C 1.3355(12) 0.9920(9) 1.2513(9) 0.029(4) Uani 1 1 d . U . . .
O1A O 0.4681(8) 0.3132(7) 0.5252(7) 0.043(4) Uiso 1 1 d . . . . .
O41S O 0.4170(7) 0.8079(8) 0.6608(7) 0.047(4) Uani 1 1 d . . . . .
H41A H 0.407370 0.763600 0.638110 0.070 Uiso 1 1 d . U . . .
H41B H 0.391150 0.824790 0.638260 0.070 Uiso 1 1 d . U . . .
N63 N 1.0717(9) 1.0825(8) 0.8531(7) 0.037(4) Uani 1 1 d . U . . .
H63A H 1.090583 1.046383 0.847395 0.045 Uiso 1 1 calc R U . . .
H63B H 1.039382 1.076934 0.883104 0.045 Uiso 1 1 calc R U . . .
H63C H 1.112315 1.127151 0.866032 0.045 Uiso 1 1 calc R U . . .
O5S O 0.6467(8) 0.3591(7) 0.4163(7) 0.041(4) Uiso 1 1 d . . . . .
C41 C 0.7717(10) 1.0134(10) 0.6784(9) 0.022(4) Uani 1 1 d . U . . .
C161 C 1.3436(11) 1.3841(9) 1.1294(9) 0.024(4) Uani 1 1 d . U . . .
O62S O 0.7919(10) 0.9555(8) 1.0060(7) 0.060(5) Uani 1 1 d . . . . .
H62A H 0.805550 1.002220 1.017910 0.090 Uiso 1 1 d . U . . .
H62B H 0.817180 0.946090 1.034280 0.090 Uiso 1 1 d . U . . .
N63I N 1.4300(9) 1.6635(8) 1.0540(8) 0.036(3) Uani 1 1 d . U . . .
H63I H 1.452581 1.686323 1.025794 0.043 Uiso 1 1 calc R U . . .
O17S O 0.5894(9) 0.7833(8) 0.4304(6) 0.056(5) Uani 1 1 d . . . . .
H17G H 0.595040 0.826620 0.425900 0.084 Uiso 1 1 d . U . . .
H17H H 0.555210 0.754870 0.397870 0.084 Uiso 1 1 d . U . . .
C81D C 0.3401(10) 0.4309(10) 0.6451(8) 0.027(3) Uani 1 1 d . U . . .
O36S O 1.3726(9) 1.0467(7) 0.9173(7) 0.054(4) Uani 1 1 d . . . . .
H36A H 1.373130 1.008390 0.892710 0.081 Uiso 1 1 d . U . . .
H36B H 1.417580 1.065840 0.940710 0.081 Uiso 1 1 d . U . . .
O15S O 0.4578(9) 0.6074(8) 0.4651(7) 0.048(4) Uani 1 1 d . . . . .
H15J H 0.491740 0.604080 0.439840 0.072 Uiso 1 1 d . U . . .
H15K H 0.417410 0.598180 0.438880 0.072 Uiso 1 1 d . U . . .
O29S O 1.0496(8) 0.6577(8) 0.8797(8) 0.053(4) Uiso 1 1 d . . . . .
N23 N 0.7941(8) 0.4941(7) 0.7445(7) 0.023(3) Uani 1 1 d . U . . .
H23A H 0.784657 0.484123 0.701504 0.028 Uiso 1 1 calc R U . . .
H23B H 0.791071 0.452650 0.756225 0.028 Uiso 1 1 calc R U . . .
H23C H 0.842835 0.529778 0.758885 0.028 Uiso 1 1 calc R U . . .
C44 C 0.8712(10) 1.1407(10) 0.7257(10) 0.034(4) Uani 1 1 d . U . . .
H44A H 0.870549 1.125986 0.766236 0.040 Uiso 1 1 calc R U . . .
H44B H 0.912395 1.129419 0.704345 0.040 Uiso 1 1 calc R U . . .
N133 N 1.0898(9) 0.8787(8) 1.0204(7) 0.034(4) Uani 1 1 d . U . . .
H13G H 1.048656 0.835413 1.002689 0.041 Uiso 1 1 calc R U . . .
H13H H 1.135120 0.874444 1.010493 0.041 Uiso 1 1 calc R U . . .
H13I H 1.083735 0.915088 1.005066 0.041 Uiso 1 1 calc R U . . .
C171 C 1.1130(9) 1.1504(9) 1.2619(8) 0.020(3) Uani 1 1 d . U . . .
N83 N 0.4234(8) 0.5156(8) 0.5537(7) 0.029(3) Uani 1 1 d . U . . .
H83A H 0.424332 0.552660 0.535919 0.035 Uiso 1 1 calc R U . . .
H83B H 0.375384 0.478123 0.542249 0.035 Uiso 1 1 calc R U . . .
H83C H 0.460568 0.499082 0.540094 0.035 Uiso 1 1 calc R U . . .
C151 C 1.5953(11) 1.2545(10) 1.1640(9) 0.030(4) Uani 1 1 d . U . . .
O19S O 0.6302(7) 0.7157(7) 0.2772(7) 0.041(4) Uiso 1 1 d . . . . .
C82 C 0.4399(10) 0.5437(9) 0.6249(8) 0.024(3) Uani 1 1 d . U . . .
H82 H 0.403435 0.568387 0.637668 0.029 Uiso 1 1 calc R U . . .
N163 N 1.2595(8) 1.4440(8) 1.0995(8) 0.034(4) Uani 1 1 d . U . . .
H16C H 1.251591 1.465489 1.068471 0.041 Uiso 1 1 calc R U . . .
H16E H 1.251921 1.468290 1.137065 0.041 Uiso 1 1 calc R U . . .
H16F H 1.225171 1.396237 1.089649 0.041 Uiso 1 1 calc R U . . .
C61 C 0.9599(10) 1.0021(9) 0.7713(8) 0.020(3) Uani 1 1 d . U . . .
O6S O 0.6789(9) 0.3587(9) 0.5437(8) 0.061(5) Uiso 1 1 d . . . . .
C71 C 0.7763(10) 0.8194(10) 0.5084(8) 0.025(4) Uani 1 1 d . U . . .
N13 N 0.4138(8) 0.7952(8) 0.7887(8) 0.032(4) Uani 1 1 d . U . . .
H13A H 0.416356 0.799838 0.748205 0.038 Uiso 1 1 calc R U . . .
H13B H 0.444310 0.838843 0.816198 0.038 Uiso 1 1 calc R U . . .
H13C H 0.363292 0.782227 0.796101 0.038 Uiso 1 1 calc R U . . .
N153 N 1.7096(9) 1.2218(8) 1.1699(8) 0.034(4) Uani 1 1 d . U . . .
H15C H 1.685935 1.179064 1.139336 0.040 Uiso 1 1 calc R U . . .
H15E H 1.698071 1.213799 1.208326 0.040 Uiso 1 1 calc R U . . .
H15F H 1.762419 1.238498 1.170477 0.040 Uiso 1 1 calc R U . . .
O70S O 0.8663(9) 1.2729(8) 1.2171(8) 0.058(4) Uiso 1 1 d . . . . .
C31 C 0.9574(10) 0.8156(10) 0.6148(9) 0.025(3) Uani 1 1 d . U . . .
C29D C 0.8210(11) 0.4649(10) 0.8899(8) 0.027(3) Uani 1 1 d . U . . .
C152 C 1.6812(10) 1.2773(9) 1.1563(9) 0.025(3) Uani 1 1 d . U . . .
H152 H 1.711208 1.324647 1.188682 0.030 Uiso 1 1 calc R U . . .
O68S O 1.2500(8) 1.3921(8) 0.9482(8) 0.055(4) Uiso 1 1 d . . . . .
N33I N 1.0145(10) 0.6485(8) 1.0233(8) 0.040(4) Uani 1 1 d . U . . .
H33I H 1.014538 0.609604 0.996059 0.048 Uiso 1 1 calc R U . . .
N73 N 0.7310(9) 0.7502(8) 0.4002(7) 0.033(4) Uani 1 1 d . U . . .
H73A H 0.735109 0.751904 0.359182 0.040 Uiso 1 1 calc R U . . .
H73B H 0.683033 0.748656 0.408638 0.040 Uiso 1 1 calc R U . . .
H73C H 0.736768 0.709300 0.406594 0.040 Uiso 1 1 calc R U . . .
C71D C 0.8349(11) 0.8851(10) 0.3571(9) 0.032(4) Uani 1 1 d . U . . .
C54I C 1.9119(11) 1.3906(12) 1.0915(10) 0.037(4) Uani 1 1 d . U . . .
C11 C 0.5281(10) 0.7605(9) 0.7850(8) 0.020(3) Uani 1 1 d . U . . .
C122 C 1.4159(11) 1.2409(10) 0.9443(9) 0.032(3) Uani 1 1 d . U . . .
H122 H 1.468962 1.240889 0.938658 0.038 Uiso 1 1 calc R U . . .
N43I N 1.0598(9) 1.2004(10) 1.4561(8) 0.046(4) Uani 1 1 d . U . . .
H43I H 1.042341 1.231606 1.444622 0.055 Uiso 1 1 calc R U . . .
O13S O 0.4306(8) 0.7718(8) 0.2456(8) 0.053(4) Uiso 1 1 d . . . . .
O63S O 0.6642(9) 0.8902(9) 1.1768(8) 0.063(5) Uiso 1 1 d . . . . .
O30S O 1.2593(9) 0.7808(9) 0.8131(8) 0.062(5) Uiso 1 1 d . . . . .
C141 C 1.2896(11) 1.1693(11) 1.3911(10) 0.030(3) Uani 1 1 d . U . . .
N53 N 0.8145(8) 0.7595(8) 1.0040(7) 0.028(3) Uani 1 1 d . U . . .
H53A H 0.856432 0.762672 0.983411 0.034 Uiso 1 1 calc R U . . .
H53B H 0.814498 0.735173 1.034607 0.034 Uiso 1 1 calc R U . . .
H53C H 0.817508 0.805513 1.022092 0.034 Uiso 1 1 calc R U . . .
N173 N 1.0197(8) 1.2057(8) 1.2902(8) 0.029(3) Uani 1 1 d . U . . .
H17A H 1.001264 1.203995 1.250134 0.035 Uiso 1 1 calc R U . . .
H17B H 1.063434 1.247466 1.305496 0.035 Uiso 1 1 calc R U . . .
H17C H 0.982380 1.205534 1.315526 0.035 Uiso 1 1 calc R U . . .
C42 C 0.7903(10) 1.0938(9) 0.6831(9) 0.027(4) Uani 1 1 d . U . . .
H42 H 0.792142 1.103054 0.639944 0.033 Uiso 1 1 calc R U . . .
N43 N 0.7286(8) 1.1134(8) 0.7125(8) 0.035(4) Uani 1 1 d . U . . .
H43A H 0.680634 1.079928 0.692475 0.042 Uiso 1 1 calc R U . . .
H43B H 0.733906 1.158911 0.708978 0.042 Uiso 1 1 calc R U . . .
H43C H 0.733324 1.113289 0.754251 0.042 Uiso 1 1 calc R U . . .
O66S O 1.0940(9) 1.3782(9) 0.9200(9) 0.067(5) Uiso 1 1 d . . . . .
O26S O 1.0290(9) 0.5755(9) 0.6658(8) 0.066(5) Uiso 1 1 d . . . . .
C12 C 0.4421(9) 0.7376(9) 0.7977(9) 0.025(4) Uani 1 1 d . U . . .
H12 H 0.439269 0.732371 0.842127 0.029 Uiso 1 1 calc R U . . .
N63D N 1.2792(9) 1.2409(8) 0.7907(7) 0.033(3) Uani 1 1 d . U . . .
H63D H 1.330221 1.255446 0.800341 0.039 Uiso 1 1 calc R U . . .
N23D N 0.7161(10) 0.3730(9) 0.9052(8) 0.040(4) Uani 1 1 d . U . . .
H23D H 0.686456 0.332242 0.914587 0.048 Uiso 1 1 calc R U . . .
N33 N 1.0494(9) 0.7583(9) 0.5791(9) 0.038(4) Uani 1 1 d . U . . .
H33A H 1.095149 0.765742 0.563143 0.046 Uiso 1 1 calc R U . . .
H33B H 1.010045 0.719062 0.552525 0.046 Uiso 1 1 calc R U . . .
H33C H 1.054042 0.749391 0.617926 0.046 Uiso 1 1 calc R U . . .
C29I C 1.4612(12) 1.4165(11) 0.8809(10) 0.038(2) Uani 1 1 d . U . . .
O61S O 0.5583(9) 0.8939(9) 1.0832(9) 0.068(5) Uiso 1 1 d . . . . .
O64S O 0.8449(9) 1.1074(9) 1.0342(8) 0.060(5) Uiso 1 1 d . . . . .
C162 C 1.3393(11) 1.4473(10) 1.1046(10) 0.030(4) Uani 1 1 d . U . . .
H162 H 1.352965 1.440398 1.060668 0.036 Uiso 1 1 calc R U . . .
O10S O 0.065(2) 0.436(2) 0.354(2) 0.089(12) Uiso 0.5 1 d . . P . .
O51S O 0.8929(8) 1.2407(8) 0.3354(7) 0.046(4) Uiso 1 1 d . . . . .
N23I N 1.5058(8) 1.3669(9) 0.8018(9) 0.038(3) Uani 1 1 d . U . . .
H23I H 1.524974 1.359872 0.766108 0.045 Uiso 1 1 calc R U . . .
N53D N 0.6487(10) 0.6765(9) 1.1468(8) 0.045(4) Uani 1 1 d . U . . .
H53D H 0.647591 0.688898 1.187754 0.054 Uiso 1 1 calc R U . . .
C84 C 0.4235(10) 0.4823(9) 0.6564(9) 0.026(3) Uani 1 1 d . U . . .
H84A H 0.455571 0.454176 0.641310 0.031 Uiso 1 1 calc R U . . .
H84B H 0.440133 0.503296 0.702676 0.031 Uiso 1 1 calc R U . . .
C41I C 1.1391(10) 1.1367(10) 1.4663(10) 0.034(3) Uani 1 1 d . U . . .
C111 C 1.5485(10) 1.4077(10) 1.2799(9) 0.025(3) Uani 1 1 d . U . . .
C51D C 0.6597(11) 0.6880(11) 1.0469(9) 0.030(3) Uani 1 1 d . U . . .
C62 C 1.0272(10) 1.0778(9) 0.7922(9) 0.026(3) Uani 1 1 d . U . . .
H62 H 1.002767 1.114645 0.801807 0.031 Uiso 1 1 calc R U . . .
O31S O 1.2162(9) 0.7247(8) 0.9183(8) 0.055(4) Uiso 1 1 d . . . . .
C31I C 1.0570(11) 0.7630(10) 1.0872(9) 0.030(4) Uani 1 1 d . U . . .
C112 C 1.6299(10) 1.4677(10) 1.3030(9) 0.025(3) Uani 1 1 d . U . . .
H112 H 1.632811 1.512555 1.289016 0.030 Uiso 1 1 calc R U . . .
O22S O 0.9229(11) 0.6290(9) 0.5181(9) 0.081(6) Uani 1 1 d . . . . .
H22A H 0.880640 0.623260 0.494010 0.121 Uiso 1 1 d . U . . .
H22B H 0.916530 0.584220 0.515840 0.121 Uiso 1 1 d . U . . .
N123 N 1.3561(9) 1.1768(8) 0.8949(7) 0.035(4) Uani 1 1 d . U . . .
H12C H 1.373483 1.174760 0.856701 0.042 Uiso 1 1 calc R U . . .
H12E H 1.309872 1.182669 0.892032 0.042 Uiso 1 1 calc R U . . .
H12F H 1.348896 1.134257 0.906305 0.042 Uiso 1 1 calc R U . . .
O16S O 0.5890(10) 0.8382(9) 0.2713(9) 0.068(5) Uiso 1 1 d . . . . .
C52D C 0.6653(11) 0.7248(11) 1.1063(10) 0.035(4) Uani 1 1 d . U . . .
H52D H 0.678557 0.776259 1.119785 0.042 Uiso 1 1 calc R U . . .
C59D C 0.6414(10) 0.6111(10) 1.0469(9) 0.029(3) Uani 1 1 d . U . . .
N33D N 1.2056(10) 0.8765(10) 0.4455(9) 0.052(5) Uani 1 1 d . U . . .
H33D H 1.231756 0.866834 0.414797 0.063 Uiso 1 1 calc R U . . .
O40S O 0.5029(10) 0.8894(9) 0.4996(10) 0.079(6) Uani 1 1 d . . . . .
H40A H 0.476730 0.912310 0.518670 0.119 Uiso 1 1 d . U . . .
H40B H 0.510400 0.903650 0.464610 0.119 Uiso 1 1 d . U . . .
C131 C 1.1589(10) 0.9741(9) 1.1189(9) 0.021(3) Uani 1 1 d . U . . .
C89I C 1.2169(11) 0.7748(10) 1.3076(9) 0.030(4) Uani 1 1 d . U . . .
C132 C 1.0930(11) 0.8970(9) 1.0914(8) 0.030(4) Uani 1 1 d . U . . .
H132 H 1.041844 0.898335 1.101932 0.036 Uiso 1 1 calc R U . . .
C64D C 1.2385(11) 1.2853(10) 0.7885(9) 0.030(3) Uani 1 1 d . U . . .
N83D N 0.2085(9) 0.3836(9) 0.6232(8) 0.040(3) Uani 1 1 d . U . . .
H83D H 0.160064 0.380131 0.615409 0.048 Uiso 1 1 calc R U . . .
C62I C 1.4464(10) 1.6127(11) 1.0739(10) 0.034(4) Uani 1 1 d . U . . .
H62I H 1.486717 1.597258 1.060731 0.041 Uiso 1 1 calc R U . . .
N143 N 1.3088(9) 1.2362(8) 1.5032(8) 0.040(4) Uani 1 1 d . U . . .
H14E H 1.288651 1.264940 1.487302 0.047 Uiso 1 1 calc R U . . .
H14F H 1.362082 1.257624 1.508780 0.047 Uiso 1 1 calc R U . . .
H14G H 1.292415 1.231251 1.541015 0.047 Uiso 1 1 calc R U . . .
C182 C 1.3307(11) 0.9163(10) 1.2603(9) 0.029(4) Uani 1 1 d . U . . .
H182 H 1.286209 0.877564 1.228762 0.035 Uiso 1 1 calc R U . . .
C28D C 0.9010(11) 0.5045(11) 0.8924(9) 0.035(4) Uani 1 1 d . U . . .
H28D H 0.919523 0.548159 0.878050 0.041 Uiso 1 1 calc R U . . .
C54 C 0.6717(10) 0.7195(10) 0.9917(9) 0.030(3) Uani 1 1 d . U . . .
H54A H 0.675828 0.770821 1.005090 0.036 Uiso 1 1 calc R U . . .
H54B H 0.624208 0.691962 0.959577 0.036 Uiso 1 1 calc R U . . .
C84D C 0.2313(11) 0.3262(10) 0.6290(9) 0.033(3) Uani 1 1 d . U . . .
C55D C 0.6151(10) 0.5421(11) 1.1291(10) 0.032(4) Uani 1 1 d . U . . .
H55D H 0.610195 0.539651 1.171760 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7498(12) 0.5389(10) 0.8453(9) 0.031(3) Uani 1 1 d . U . . .
H24A H 0.800649 0.581093 0.860709 0.037 Uiso 1 1 calc R U . . .
H24B H 0.708367 0.554189 0.861992 0.037 Uiso 1 1 calc R U . . .
N73I N 0.8137(9) 1.0543(8) 1.3538(9) 0.040(3) Uani 1 1 d . U . . .
H73I H 0.794688 1.051606 1.389618 0.048 Uiso 1 1 calc R U . . .
C24I C 1.4974(11) 1.4287(11) 0.8290(10) 0.033(3) Uani 1 1 d . U . . .
C58D C 0.6274(9) 0.5465(10) 1.0021(9) 0.027(3) Uani 1 1 d . U . . .
H58D H 0.630930 0.547161 0.959018 0.032 Uiso 1 1 calc R U . . .
C34 C 1.0255(11) 0.8433(12) 0.5205(10) 0.038(4) Uani 1 1 d . U . . .
H34A H 0.987979 0.799680 0.488630 0.046 Uiso 1 1 calc R U . . .
H34B H 1.006492 0.883535 0.524142 0.046 Uiso 1 1 calc R U . . .
C124 C 1.4180(11) 1.3169(10) 0.9428(9) 0.032(4) Uani 1 1 d . U . . .
H12G H 1.448851 1.352488 0.982742 0.039 Uiso 1 1 calc R U . . .
H12H H 1.363848 1.314972 0.941211 0.039 Uiso 1 1 calc R U . . .
C27I C 1.4653(11) 1.5398(11) 0.9001(10) 0.037(4) Uani 1 1 d . U . . .
H27I H 1.455188 1.579429 0.924581 0.044 Uiso 1 1 calc R U . . .
N13D N 0.1782(9) 0.5848(10) 0.7339(9) 0.049(4) Uani 1 1 d . U . . .
H13D H 0.131489 0.569927 0.711705 0.059 Uiso 1 1 calc R U . . .
N53I N 1.9000(10) 1.3205(10) 1.0618(8) 0.046(4) Uani 1 1 d . U . . .
H53I H 1.936857 1.306030 1.048461 0.056 Uiso 1 1 calc R U . . .
C154 C 1.6975(11) 1.2908(12) 1.0901(10) 0.038(4) Uani 1 1 d . U . . .
H15G H 1.670173 1.244281 1.057083 0.046 Uiso 1 1 calc R U . . .
H15H H 1.676415 1.326973 1.081634 0.046 Uiso 1 1 calc R U . . .
C72 C 0.7929(10) 0.8167(9) 0.4430(8) 0.021(3) Uani 1 1 d . U . . .
H72 H 0.843220 0.809498 0.440906 0.025 Uiso 1 1 calc R U . . .
C52I C 1.8220(12) 1.2752(12) 1.0554(11) 0.043(4) Uani 1 1 d . U . . .
H52I H 1.798935 1.224390 1.034380 0.051 Uiso 1 1 calc R U . . .
O55S O 0.5259(13) 0.9426(12) 0.8590(12) 0.121(10) Uani 1 1 d . . . . .
H55A H 0.512280 0.973150 0.843930 0.182 Uiso 1 1 d . U . . .
H55B H 0.488940 0.925200 0.880130 0.182 Uiso 1 1 d . U . . .
O59S O 0.6879(12) 1.1342(12) 0.9418(11) 0.100(7) Uiso 1 1 d . . . . .
C39D C 1.1702(12) 0.9321(11) 0.5341(11) 0.043(5) Uani 1 1 d . U . . .
C172 C 1.0393(9) 1.1403(9) 1.2894(9) 0.023(3) Uani 1 1 d . U . . .
H172 H 1.048134 1.137001 1.334045 0.028 Uiso 1 1 calc R U . . .
C114 C 1.6916(9) 1.4402(9) 1.2742(9) 0.027(3) Uani 1 1 d . U . . .
H11F H 1.684212 1.392477 1.283427 0.032 Uiso 1 1 calc R U . . .
H11G H 1.683382 1.432356 1.227532 0.032 Uiso 1 1 calc R U . . .
O46S O 0.5180(11) 1.1273(10) 0.5547(10) 0.083(6) Uiso 1 1 d . . . . .
C86D C 0.2213(13) 0.2063(11) 0.6315(9) 0.045(4) Uani 1 1 d . U . . .
H86D H 0.191267 0.155174 0.624689 0.054 Uiso 1 1 calc R U . . .
C21I C 1.4532(9) 1.3455(10) 0.8864(9) 0.029(3) Uani 1 1 d . U . . .
C34I C 0.9522(11) 0.6519(10) 1.0503(9) 0.033(4) Uani 1 1 d . U . . .
C81I C 1.2892(10) 0.8331(11) 1.3323(10) 0.032(4) Uani 1 1 d . U . . .
C142 C 1.2821(11) 1.1635(10) 1.4585(9) 0.033(2) Uani 1 1 d . U . . .
H142 H 1.319089 1.141012 1.469818 0.039 Uiso 1 1 calc R U . . .
C81 C 0.5228(10) 0.6018(9) 0.6434(8) 0.020(3) Uani 1 1 d . U . . .
C32 C 1.0312(10) 0.8249(10) 0.5849(9) 0.027(3) Uani 1 1 d . U . . .
H32 H 1.075525 0.867125 0.613953 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7334(11) 0.5872(10) 0.7528(10) 0.027(4) Uani 1 1 d . U . . .
C14 C 0.3944(10) 0.6645(10) 0.7517(10) 0.033(5) Uani 1 1 d . . . . .
H14A H 0.398125 0.670773 0.708082 0.040 Uiso 1 1 calc R U . . .
H14B H 0.418206 0.629206 0.756907 0.040 Uiso 1 1 calc R U . . .
C51I C 1.7819(12) 1.3185(11) 1.0864(10) 0.035(4) Uani 1 1 d . U . . .
C15D C 0.1436(12) 0.5471(12) 0.8338(12) 0.051(5) Uani 1 1 d . U . . .
H15D H 0.088497 0.526913 0.821036 0.061 Uiso 1 1 calc R U . . .
C65D C 1.2667(12) 1.3621(11) 0.7947(10) 0.036(4) Uani 1 1 d . U . . .
H65D H 1.321277 1.391311 0.803523 0.043 Uiso 1 1 calc R U . . .
C52 C 0.7430(10) 0.7199(11) 0.9592(9) 0.029(4) Uani 1 1 d . U . . .
H52 H 0.737694 0.667825 0.944330 0.035 Uiso 1 1 calc R U . . .
C69D C 1.1579(10) 1.2430(10) 0.7741(8) 0.025(3) Uani 1 1 d . U . . .
C79D C 0.9159(11) 0.8981(9) 0.3496(8) 0.027(3) Uani 1 1 d . U . . .
C12I C 1.8264(10) 1.4769(11) 1.3328(10) 0.038(4) Uani 1 1 d . U . . .
H12I H 1.817161 1.430269 1.340871 0.045 Uiso 1 1 calc R U . . .
C21D C 0.7508(11) 0.4762(10) 0.8705(8) 0.027(3) Uani 1 1 d . U . . .
O2S O 0.9582(10) 0.4230(10) 0.2508(9) 0.072(5) Uiso 1 1 d . . . . .
N43D N 0.9063(11) 1.3348(10) 0.7892(9) 0.055(5) Uani 1 1 d . U . . .
H43D H 0.906043 1.371910 0.818625 0.067 Uiso 1 1 calc R U . . .
C32I C 1.0777(12) 0.7140(11) 1.0440(10) 0.039(4) Uani 1 1 d . U . . .
H32I H 1.127834 0.724410 1.030951 0.047 Uiso 1 1 calc R U . . .
C14I C 1.8881(11) 1.5960(11) 1.3334(10) 0.037(4) Uani 1 1 d . U . . .
C32D C 1.1307(12) 0.8344(11) 0.4485(10) 0.039(4) Uani 1 1 d . U . . .
H32D H 1.100164 0.788984 0.418999 0.047 Uiso 1 1 calc R U . . .
C71I C 0.8948(10) 1.0619(9) 1.2828(10) 0.029(3) Uani 1 1 d . U . . .
O42S O 0.6648(8) 0.9188(8) 0.5480(8) 0.054(4) Uani 1 1 d . . . . .
H42A H 0.614450 0.907210 0.540680 0.080 Uiso 1 1 d . U . . .
H42B H 0.684790 0.953290 0.528460 0.080 Uiso 1 1 d . U . . .
C164 C 1.3984(10) 1.5224(9) 1.1433(10) 0.033(4) Uani 1 1 d . U . . .
H16G H 1.385044 1.531755 1.186727 0.039 Uiso 1 1 calc R U . . .
H16H H 1.451241 1.521319 1.146669 0.039 Uiso 1 1 calc R U . . .
C144 C 1.2005(10) 1.1116(10) 1.4666(10) 0.034(3) Uani 1 1 d . U . . .
H14H H 1.184383 1.065958 1.432281 0.041 Uiso 1 1 calc R U . . .
H14I H 1.205665 1.098089 1.507162 0.041 Uiso 1 1 calc R U . . .
C134 C 1.1097(11) 0.8399(9) 1.1200(9) 0.031(3) Uani 1 1 d . U . . .
H13J H 1.164676 0.845903 1.117491 0.037 Uiso 1 1 calc R U . . .
H13K H 1.103287 0.849208 1.165363 0.037 Uiso 1 1 calc R U . . .
C22D C 0.6896(12) 0.4182(11) 0.8812(9) 0.036(4) Uani 1 1 d . U . . .
H22D H 0.636037 0.410603 0.872937 0.044 Uiso 1 1 calc R U . . .
C61I C 1.4003(10) 1.5857(10) 1.1146(10) 0.031(3) Uani 1 1 d . U . . .
C59I C 1.8420(11) 1.3941(11) 1.1106(10) 0.035(4) Uani 1 1 d . U . . .
C61D C 1.1522(10) 1.1692(10) 0.7655(9) 0.028(2) Uani 1 1 d . U . . .
C37I C 0.8476(11) 0.6882(11) 1.1229(10) 0.034(4) Uani 1 1 d . U . . .
H37I H 0.811672 0.699122 1.148424 0.040 Uiso 1 1 calc R U . . .
C54D C 0.6351(10) 0.6087(11) 1.1122(9) 0.030(3) Uani 1 1 d . U . . .
C89D C 0.3119(11) 0.3555(10) 0.6427(9) 0.032(3) Uani 1 1 d . U . . .
O54S O 0.5724(8) 1.0150(9) 0.6794(11) 0.084(7) Uani 1 1 d . . . . .
H54C H 0.552570 1.030210 0.711310 0.126 Uiso 1 1 d . U . . .
H54D H 0.538390 1.005670 0.648020 0.126 Uiso 1 1 d . U . . .
C64I C 1.3681(11) 1.6752(10) 1.0867(10) 0.034(4) Uani 1 1 d . U . . .
C184 C 1.3095(11) 0.9109(10) 1.3254(9) 0.030(3) Uani 1 1 d . U . . .
H18E H 1.264217 0.924795 1.331984 0.036 Uiso 1 1 calc R U . . .
H18F H 1.354214 0.945514 1.358118 0.036 Uiso 1 1 calc R U . . .
N13I N 1.8948(9) 1.5370(9) 1.3520(8) 0.041(4) Uani 1 1 d . U . . .
H13L H 1.937196 1.538247 1.373147 0.049 Uiso 1 1 calc R U . . .
C19D C 0.2754(10) 0.6066(10) 0.8118(10) 0.029(3) Uani 1 1 d . U . . .
C88I C 1.1495(10) 0.7633(11) 1.2695(9) 0.033(4) Uani 1 1 d . U . . .
H88I H 1.146202 0.802425 1.253387 0.039 Uiso 1 1 calc R U . . .
C11D C 0.3098(11) 0.6316(11) 0.7584(11) 0.038(4) Uani 1 1 d . U . . .
C68I C 1.2887(11) 1.6239(11) 1.1624(11) 0.043(4) Uani 1 1 d . U . . .
H68I H 1.274423 1.592258 1.190062 0.052 Uiso 1 1 calc R U . . .
C24D C 0.7955(11) 0.4009(10) 0.9123(8) 0.031(3) Uani 1 1 d . U . . .
O23S O 0.7385(11) 0.3452(11) 0.7290(10) 0.092(6) Uani 1 1 d . U . . .
H23E H 0.705130 0.307380 0.738940 0.138 Uiso 1 1 d . U . . .
H23F H 0.738020 0.328880 0.689480 0.138 Uiso 1 1 d . U . . .
C62D C 1.2252(10) 1.1700(10) 0.7750(8) 0.025(3) Uani 1 1 d . U . . .
H62D H 1.237133 1.127575 0.771232 0.030 Uiso 1 1 calc R U . . .
C41D C 0.8922(11) 1.2221(11) 0.7399(10) 0.036(4) Uani 1 1 d . U . . .
C11I C 1.7729(10) 1.4935(10) 1.3000(9) 0.031(4) Uani 1 1 d . U . . .
C78D C 0.9845(10) 0.9155(9) 0.3902(9) 0.030(3) Uani 1 1 d . U . . .
H78D H 0.983200 0.918610 0.434127 0.036 Uiso 1 1 calc R U . . .
C174 C 0.9697(10) 1.0695(10) 1.2521(11) 0.040(4) Uani 1 1 d . U . . .
H17E H 0.960416 1.071494 1.207541 0.048 Uiso 1 1 calc R U . . .
H17F H 0.982411 1.026070 1.252174 0.048 Uiso 1 1 calc R U . . .
C55I C 1.9792(13) 1.4579(14) 1.1061(11) 0.054(5) Uani 1 1 d . U . . .
H55I H 2.027454 1.457202 1.094489 0.065 Uiso 1 1 calc R U . . .
C49D C 0.9242(12) 1.2694(11) 0.7006(11) 0.044(5) Uani 1 1 d . U . . .
C34D C 1.2354(11) 0.9361(12) 0.4964(10) 0.042(5) Uani 1 1 d . U . . .
C12D C 0.2473(11) 0.6189(11) 0.7152(10) 0.040(4) Uani 1 1 d . U . . .
H12D H 0.251892 0.632601 0.676143 0.049 Uiso 1 1 calc R U . . .
C49I C 1.0661(12) 1.1082(12) 1.4944(11) 0.044(3) Uani 1 1 d . U . . .
C39I C 0.9756(10) 0.7237(9) 1.0918(8) 0.023(3) Uani 1 1 d . U . . .
C75D C 0.9941(11) 0.9091(9) 0.2619(10) 0.034(4) Uani 1 1 d . U . . .
H75D H 0.996647 0.906691 0.218217 0.040 Uiso 1 1 calc R U . . .
C74D C 0.9217(11) 0.8951(9) 0.2855(8) 0.026(3) Uani 1 1 d . U . . .
C66D C 1.2144(12) 1.3932(11) 0.7878(11) 0.044(5) Uani 1 1 d . U . . .
H66D H 1.231762 1.444891 0.793361 0.053 Uiso 1 1 calc R U . . .
C44D C 0.9325(13) 1.3399(11) 0.7306(12) 0.051(5) Uani 1 1 d . U . . .
C82D C 0.2748(10) 0.4459(10) 0.6317(10) 0.035(4) Uani 1 1 d . U . . .
H82D H 0.275947 0.492458 0.628820 0.043 Uiso 1 1 calc R U . . .
O52S O 0.7708(11) 1.2052(11) 0.4184(10) 0.090(6) Uiso 1 1 d . . . . .
C26I C 1.5003(10) 1.5479(12) 0.8478(10) 0.036(4) Uani 1 1 d . U . . .
H26I H 1.512747 1.593290 0.836504 0.044 Uiso 1 1 calc R U . . .
C121 C 1.3974(11) 1.2247(11) 1.0094(9) 0.030(3) Uani 1 1 d . U . . .
C68D C 1.1061(12) 1.2752(11) 0.7670(10) 0.036(4) Uani 1 1 d . U . . .
H68D H 1.051360 1.246430 0.758432 0.043 Uiso 1 1 calc R U . . .
C87D C 0.3016(12) 0.2346(10) 0.6497(9) 0.038(4) Uani 1 1 d . U . . .
H87D H 0.325352 0.203005 0.659372 0.046 Uiso 1 1 calc R U . . .
O18S O 0.4043(12) 0.7494(11) 0.4797(11) 0.097(7) Uiso 1 1 d . . . . .
C28I C 1.4441(12) 1.4738(10) 0.9184(10) 0.040(4) Uani 1 1 d . U . . .
H28I H 1.418905 1.467499 0.954617 0.048 Uiso 1 1 calc R U . . .
C84I C 1.2202(13) 0.7113(11) 1.3285(11) 0.044(5) Uani 1 1 d . U . . .
C31D C 1.1046(11) 0.8664(10) 0.5003(10) 0.032(4) Uani 1 1 d . U . . .
C74 C 0.8028(11) 0.8844(10) 0.4193(9) 0.032(3) Uani 1 1 d . U . . .
H74A H 0.751311 0.888205 0.414232 0.038 Uiso 1 1 calc R U . . .
H74B H 0.838433 0.928344 0.451963 0.038 Uiso 1 1 calc R U . . .
O49S O 0.6560(10) 1.2199(10) 0.7651(9) 0.073(5) Uiso 1 1 d . . . . .
C69I C 1.3493(10) 1.6240(10) 1.1242(10) 0.032(3) Uani 1 1 d . U . . .
C77D C 1.0565(12) 0.9285(12) 0.3658(11) 0.047(5) Uani 1 1 d . U . . .
H77D H 1.103329 0.939266 0.392888 0.056 Uiso 1 1 calc R U . . .
C35I C 0.8764(11) 0.5999(10) 1.0434(9) 0.035(4) Uani 1 1 d . U . . .
H35I H 0.860567 0.553179 1.014299 0.042 Uiso 1 1 calc R U . . .
C72I C 0.8878(11) 1.0588(10) 1.3448(10) 0.037(4) Uani 1 1 d . U . . .
H72I H 0.926789 1.059645 1.375456 0.044 Uiso 1 1 calc R U . . .
C56D C 0.6027(12) 0.4808(11) 1.0827(10) 0.044(5) Uani 1 1 d . U . . .
H56D H 0.589554 0.435166 1.093751 0.052 Uiso 1 1 calc R U . . .
C67I C 1.2514(14) 1.6716(12) 1.1576(13) 0.057(6) Uani 1 1 d . U . . .
H67I H 1.211632 1.672716 1.182763 0.069 Uiso 1 1 calc R U . . .
C19I C 1.8130(10) 1.5685(11) 1.3001(10) 0.036(4) Uani 1 1 d . U . . .
C38I C 0.9222(11) 0.7405(11) 1.1274(9) 0.035(4) Uani 1 1 d . U . . .
H38I H 0.937015 0.788056 1.154957 0.042 Uiso 1 1 calc R U . . .
C25D C 0.8514(13) 0.3760(12) 0.9372(10) 0.044(4) Uani 1 1 d . U . . .
H25D H 0.834826 0.333475 0.953272 0.052 Uiso 1 1 calc R U . . .
C65I C 1.3301(12) 1.7207(11) 1.0806(12) 0.047(5) Uani 1 1 d . U . . .
H65I H 1.344285 1.752294 1.052808 0.057 Uiso 1 1 calc R U . . .
O14S O 0.4589(11) 0.7068(11) 0.3425(10) 0.096(7) Uiso 1 1 d . . . . .
C66I C 1.2723(12) 1.7192(11) 1.1150(11) 0.044(4) Uani 1 1 d . U . . .
H66I H 1.244691 1.749840 1.111283 0.053 Uiso 1 1 calc R U . . .
C85D C 0.1867(13) 0.2511(11) 0.6236(9) 0.044(4) Uani 1 1 d . U . . .
H85D H 0.131278 0.232606 0.614158 0.053 Uiso 1 1 calc R U . . .
C18D C 0.3110(12) 0.6085(11) 0.8691(10) 0.041(5) Uani 1 1 d . U . . .
H18D H 0.366308 0.629540 0.880458 0.050 Uiso 1 1 calc R U . . .
C57D C 0.6085(12) 0.4820(11) 1.0194(10) 0.044(5) Uani 1 1 d . U . . .
H57D H 0.599228 0.437823 0.988351 0.053 Uiso 1 1 calc R U . . .
O44S O 0.3371(10) 0.8886(10) 0.6200(10) 0.082(6) Uiso 1 1 d . . . . .
C76D C 1.0572(13) 0.9252(10) 0.3014(11) 0.041(4) Uani 1 1 d . U . . .
H76D H 1.105709 0.935195 0.285588 0.049 Uiso 1 1 calc R U . . .
C64 C 1.0781(11) 1.0980(10) 0.7425(9) 0.034(4) Uani 1 1 d . U . . .
H64A H 1.046474 1.103208 0.707176 0.040 Uiso 1 1 calc R U . . .
H64B H 1.094262 1.057023 0.725495 0.040 Uiso 1 1 calc R U . . .
C44I C 1.0212(12) 1.1477(12) 1.4890(11) 0.044(4) Uani 1 1 d . U . . .
C15I C 1.9418(13) 1.6667(11) 1.3432(11) 0.050(5) Uani 1 1 d . U . . .
H15I H 1.993112 1.682303 1.365364 0.059 Uiso 1 1 calc R U . . .
C48D C 0.9558(14) 1.2604(13) 0.6444(10) 0.056(6) Uani 1 1 d . U . . .
H48D H 0.954829 1.213858 0.623334 0.067 Uiso 1 1 calc R U . . .
C57I C 1.9058(13) 1.5200(13) 1.1569(11) 0.050(5) Uani 1 1 d . U . . .
H57I H 1.905180 1.563604 1.183146 0.060 Uiso 1 1 calc R U . . .
C18I C 1.7886(12) 1.6180(11) 1.2745(10) 0.039(4) Uani 1 1 d . U . . .
H18I H 1.737955 1.602019 1.251020 0.047 Uiso 1 1 calc R U . . .
O45S O 0.4651(15) 0.9871(14) 0.5820(13) 0.132(9) Uiso 1 1 d . . . . .
C45D C 0.9675(15) 1.4005(13) 0.7078(12) 0.062(6) Uani 1 1 d . U . . .
H45D H 0.971596 1.447927 0.729713 0.074 Uiso 1 1 calc R U . . .
C25I C 1.5175(11) 1.4983(11) 0.8128(10) 0.040(2) Uani 1 1 d . U . . .
H25I H 1.542903 1.506965 0.777038 0.049 Uiso 1 1 calc R U . . .
C72D C 0.7975(12) 0.8727(11) 0.2997(9) 0.038(4) Uani 1 1 d . U . . .
H72D H 0.742917 0.860976 0.290603 0.046 Uiso 1 1 calc R U . . .
C14D C 0.1938(11) 0.5773(11) 0.7937(11) 0.037(4) Uani 1 1 d . U . . .
C85I C 1.1586(13) 0.6451(12) 1.3124(11) 0.050(5) Uani 1 1 d . U . . .
H85I H 1.161666 0.604953 1.326976 0.060 Uiso 1 1 calc R U . . .
N83I N 1.2938(11) 0.7364(11) 1.3621(11) 0.065(6) Uani 1 1 d . U . . .
H83I H 1.311898 0.708122 1.378058 0.078 Uiso 1 1 calc R U . . .
C17I C 1.8417(12) 1.6896(11) 1.2854(9) 0.043(4) Uani 1 1 d . U . . .
H17I H 1.825954 1.723209 1.269465 0.051 Uiso 1 1 calc R U . . .
O1S O 1.0030(13) 0.3168(12) 0.4496(12) 0.111(8) Uiso 1 1 d . . . . .
C17D C 0.2591(13) 0.5765(14) 0.9114(12) 0.060(6) Uani 1 1 d . U . . .
H17D H 0.280446 0.574877 0.951393 0.072 Uiso 1 1 calc R U . . .
C79I C 0.8276(11) 1.0624(10) 1.2539(10) 0.036(4) Uani 1 1 d . U . . .
C42I C 1.1307(12) 1.1946(12) 1.4449(9) 0.040(4) Uani 1 1 d . U . . .
H42I H 1.168617 1.225933 1.425182 0.048 Uiso 1 1 calc R U . . .
C22I C 1.4802(9) 1.3146(10) 0.8372(9) 0.030(3) Uani 1 1 d . U . . .
H22I H 1.481702 1.267097 0.828262 0.037 Uiso 1 1 calc R U . . .
O47S O 0.5203(12) 1.2003(11) 0.6813(11) 0.097(7) Uiso 1 1 d . . . . .
C86I C 1.0918(13) 0.6363(13) 1.2750(11) 0.050(5) Uani 1 1 d . U . . .
H86I H 1.049027 0.589871 1.263150 0.060 Uiso 1 1 calc R U . . .
O32S O 1.0795(14) 0.8047(13) 0.7925(13) 0.121(8) Uiso 1 1 d . . . . .
C82I C 1.3367(12) 0.8102(12) 1.3686(11) 0.044(5) Uani 1 1 d . U . . .
H82I H 1.387252 0.839372 1.392230 0.052 Uiso 1 1 calc R U . . .
C78I C 0.8001(13) 1.0660(10) 1.1936(11) 0.048(4) Uani 1 1 d . U . . .
H78I H 0.833977 1.069303 1.162372 0.057 Uiso 1 1 calc R U . . .
O43S O 0.5141(11) 1.0071(10) 0.3446(10) 0.083(6) Uiso 1 1 d . . . . .
O69S O 1.1677(13) 1.5014(12) 1.0385(12) 0.110(7) Uiso 1 1 d . . . . .
C75I C 0.6989(12) 1.0549(11) 1.2867(15) 0.057(5) Uani 1 1 d . U . . .
H75I H 0.664662 1.052525 1.317641 0.069 Uiso 1 1 calc R U . . .
C45I C 0.9495(13) 1.1304(14) 1.5091(11) 0.059(5) Uani 1 1 d . U . . .
H45I H 0.916777 1.155641 1.502241 0.071 Uiso 1 1 calc R U . . .
C27D C 0.9517(13) 0.4787(13) 0.9161(11) 0.047(5) Uani 1 1 d . U . . .
H27D H 1.006275 0.505578 0.918612 0.057 Uiso 1 1 calc R U . . .
O12S O 0.1310(17) 0.4299(17) 0.5144(16) 0.168(12) Uiso 1 1 d . . . . .
O11 O 0.5897(11) 0.9317(11) 0.3951(11) 0.098(7) Uiso 1 1 d . . . . .
C36I C 0.8245(12) 0.6174(11) 1.0796(9) 0.036(4) Uani 1 1 d . U . . .
H36I H 0.772680 0.581982 1.075733 0.044 Uiso 1 1 calc R U . . .
O33S O 1.2696(14) 0.9581(13) 0.7213(13) 0.125(9) Uiso 1 1 d . . . . .
C58I C 1.8383(13) 1.4585(11) 1.1414(10) 0.041(4) Uani 1 1 d . U . . .
H58I H 1.790080 1.460590 1.151749 0.049 Uiso 1 1 calc R U . . .
C38D C 1.1868(12) 0.9876(11) 0.5895(10) 0.040(3) Uani 1 1 d . U . . .
H38D H 1.146149 0.987040 0.614138 0.048 Uiso 1 1 calc R U . . .
O71S O 1.0710(13) 1.3849(12) 1.1880(12) 0.112(8) Uiso 1 1 d . . . . .
C76I C 0.6783(14) 1.0586(12) 1.2281(15) 0.069(5) Uani 1 1 d . U . . .
H76I H 0.627144 1.056864 1.217824 0.083 Uiso 1 1 calc R U . . .
C37D C 1.2586(14) 1.0425(13) 0.6097(12) 0.059(6) Uani 1 1 d . U . . .
H37D H 1.267808 1.077175 0.649208 0.071 Uiso 1 1 calc R U . . .
C42D C 0.8820(15) 1.2652(12) 0.7938(11) 0.056(6) Uani 1 1 d . U . . .
H42D H 0.860948 1.248201 0.828830 0.068 Uiso 1 1 calc R U . . .
C87I C 1.0871(13) 0.6968(12) 1.2543(10) 0.045(5) Uani 1 1 d . U . . .
H87I H 1.040308 0.691030 1.229648 0.054 Uiso 1 1 calc R U . . .
C16D C 0.1749(13) 0.5468(13) 0.8933(12) 0.056(6) Uani 1 1 d . U . . .
H16D H 0.141134 0.527220 0.921803 0.068 Uiso 1 1 calc R U . . .
C36D C 1.3196(14) 1.0489(13) 0.5733(13) 0.064(7) Uani 1 1 d . U . . .
H36D H 1.368544 1.089443 0.586911 0.077 Uiso 1 1 calc R U . . .
C46I C 0.9260(14) 1.0722(15) 1.5413(11) 0.067(6) Uani 1 1 d . U . . .
H46I H 0.876451 1.057625 1.555488 0.081 Uiso 1 1 calc R U . . .
C88D C 0.3502(13) 0.3105(10) 0.6545(9) 0.036(4) Uani 1 1 d . U . . .
H88D H 0.405534 0.329093 0.665164 0.044 Uiso 1 1 calc R U . . .
O9S O 0.2213(9) 0.4627(9) 0.2254(8) 0.065(5) Uiso 1 1 d . . . . .
O35 O 1.1659(12) 0.8880(12) 0.9118(11) 0.105(7) Uiso 1 1 d . . . . .
O53S O 0.6764(17) 1.1393(17) 0.5857(16) 0.169(12) Uiso 1 1 d . . . . .
C67D C 1.1330(13) 1.3475(12) 0.7721(12) 0.055(6) Uani 1 1 d . U . . .
H67D H 1.096716 1.369139 0.765090 0.066 Uiso 1 1 calc R U . . .
C48I C 1.0431(14) 1.0549(11) 1.5297(10) 0.050(4) Uani 1 1 d . U . . .
H48I H 1.076656 1.030958 1.537950 0.059 Uiso 1 1 calc R U . . .
C16I C 1.9165(13) 1.7153(12) 1.3182(12) 0.057(6) Uani 1 1 d . U . . .
H16I H 1.950852 1.765180 1.324062 0.068 Uiso 1 1 calc R U . . .
C74I C 0.7743(11) 1.0546(10) 1.3002(11) 0.037(4) Uani 1 1 d . U . . .
C35D C 1.3084(13) 0.9949(13) 0.5162(12) 0.059(6) Uani 1 1 d . U . . .
H35D H 1.349739 0.998587 0.491799 0.070 Uiso 1 1 calc R U . . .
C26D C 0.9267(13) 0.4142(13) 0.9370(11) 0.050(5) Uani 1 1 d . U . . .
H26D H 0.964441 0.397409 0.951414 0.059 Uiso 1 1 calc R U . . .
O4S O 0.7600(14) 0.2854(14) 0.5963(13) 0.127(9) Uiso 1 1 d . . . . .
C47I C 0.9755(16) 1.0379(15) 1.5513(12) 0.069(6) Uani 1 1 d . U . . .
H47I H 0.960647 1.001160 1.574281 0.083 Uiso 1 1 calc R U . . .
O25S O 1.0310(15) 0.5479(14) 0.4657(14) 0.033(7) Uiso 0.5 1 d . . P . .
O3S O 0.8697(14) 0.3173(14) 0.5143(13) 0.136(9) Uiso 1 1 d . . . . .
C56I C 1.9767(14) 1.5218(14) 1.1357(13) 0.065(7) Uani 1 1 d . U . . .
H56I H 2.020988 1.566812 1.142240 0.078 Uiso 1 1 calc R U . . .
C47D C 0.9881(15) 1.3206(14) 0.6203(12) 0.072(7) Uani 1 1 d . U . . .
H47D H 1.005309 1.313719 0.580157 0.087 Uiso 1 1 calc R U . . .
O27S O 1.208(2) 0.748(2) 0.5468(19) 0.215(15) Uiso 1 1 d . . . . .
O9 O 0.5094(12) 1.0567(12) 0.7998(11) 0.099(7) Uiso 1 1 d . . . . .
C77I C 0.7295(15) 1.0651(12) 1.1782(14) 0.066(5) Uani 1 1 d . U . . .
H77I H 0.712802 1.068457 1.137496 0.079 Uiso 1 1 calc R U . . .
O56S O 0.4142(15) 0.8676(15) 0.9348(14) 0.148(10) Uiso 1 1 d . . . . .
O37S O 1.1952(12) 1.0274(10) 0.8609(10) 0.092(6) Uani 1 1 d . . . . .
H37A H 1.165090 1.003950 0.824260 0.138 Uiso 1 1 d . U . . .
H37B H 1.191200 0.991690 0.877730 0.138 Uiso 1 1 d . U . . .
C46D C 0.997(2) 1.3893(16) 0.6511(13) 0.104(12) Uani 1 1 d . U . . .
H46D H 1.022687 1.429776 0.633946 0.125 Uiso 1 1 calc R U . . .
O34S O 1.3278(17) 0.9287(17) 0.8266(16) 0.173(12) Uiso 1 1 d . . . . .
O11S O 0.145(3) 0.479(3) 0.390(3) 0.124(17) Uiso 0.5 1 d . . P . .
O16 O 1.044(3) 0.544(3) 0.430(3) 0.13(2) Uiso 0.5 1 d . . P . .
O10 O 1.5126(8) 1.1434(8) 1.0208(8) 0.053(4) Uiso 1 1 d . . . . .
H10C H 1.540580 1.120300 1.030730 0.080 Uiso 1 1 d . U . . .
H10D H 1.531270 1.159900 0.989040 0.080 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zr5 O2 93.3(5) . . ?
O4 Zr5 O3W 98.6(5) . . ?
O2 Zr5 O3W 143.2(4) . . ?
O4 Zr5 O4H 69.5(4) . . ?
O2 Zr5 O4H 72.3(4) . . ?
O3W Zr5 O4H 79.5(4) . . ?
O4 Zr5 O2W 145.2(4) . . ?
O2 Zr5 O2W 100.0(5) . . ?
O3W Zr5 O2W 89.8(5) . . ?
O4H Zr5 O2W 145.3(4) . . ?
O4 Zr5 O1H 73.3(4) . . ?
O2 Zr5 O1H 69.7(4) . . ?
O3W Zr5 O1H 147.1(4) . . ?
O4H Zr5 O1H 124.1(4) . . ?
O2W Zr5 O1H 81.3(4) . . ?
O4 Zr5 O79 77.3(4) . . ?
O2 Zr5 O79 145.0(4) . . ?
O3W Zr5 O79 71.8(4) . . ?
O4H Zr5 O79 131.7(4) . . ?
O2W Zr5 O79 73.4(4) . . ?
O1H Zr5 O79 75.3(4) . . ?
O4 Zr5 O88 143.7(5) . . ?
O2 Zr5 O88 77.9(4) . . ?
O3W Zr5 O88 71.9(4) . . ?
O4H Zr5 O88 74.3(4) . . ?
O2W Zr5 O88 71.0(4) . . ?
O1H Zr5 O88 132.6(4) . . ?
O79 Zr5 O88 128.4(4) . . ?
O4 Zr5 Zr6 32.6(3) . . ?
O2 Zr5 Zr6 83.1(3) . . ?
O3W Zr5 Zr6 123.6(3) . . ?
O4H Zr5 Zr6 95.7(3) . . ?
O2W Zr5 Zr6 117.4(3) . . ?
O1H Zr5 Zr6 40.8(3) . . ?
O79 Zr5 Zr6 70.8(3) . . ?
O88 Zr5 Zr6 160.5(3) . . ?
O4 Zr5 Zr4 81.6(3) . . ?
O2 Zr5 Zr4 32.2(3) . . ?
O3W Zr5 Zr4 115.7(3) . . ?
O4H Zr5 Zr4 40.1(3) . . ?
O2W Zr5 Zr4 124.7(3) . . ?
O1H Zr5 Zr4 95.0(3) . . ?
O79 Zr5 Zr4 158.5(3) . . ?
O88 Zr5 Zr4 72.2(3) . . ?
Zr6 Zr5 Zr4 89.24(5) . . ?
O4 Zr5 Zr1 83.0(3) . . ?
O2 Zr5 Zr1 31.5(3) . . ?
O3W Zr5 Zr1 174.7(3) . . ?
O4H Zr5 Zr1 96.4(3) . . ?
O2W Zr5 Zr1 91.7(3) . . ?
O1H Zr5 Zr1 38.3(3) . . ?
O79 Zr5 Zr1 113.5(3) . . ?
O88 Zr5 Zr1 103.8(3) . . ?
Zr6 Zr5 Zr1 59.94(5) . . ?
Zr4 Zr5 Zr1 59.36(5) . . ?
O4 Zr5 Zr2 31.3(3) . . ?
O2 Zr5 Zr2 83.4(3) . . ?
O3W Zr5 Zr2 89.0(3) . . ?
O4H Zr5 Zr2 38.2(3) . . ?
O2W Zr5 Zr2 175.8(3) . . ?
O1H Zr5 Zr2 97.6(3) . . ?
O79 Zr5 Zr2 102.4(3) . . ?
O88 Zr5 Zr2 112.4(3) . . ?
Zr6 Zr5 Zr2 60.30(5) . . ?
Zr4 Zr5 Zr2 59.32(5) . . ?
Zr1 Zr5 Zr2 89.82(5) . . ?
O2 Zr1 O1 93.6(4) . . ?
O2 Zr1 O8W 143.0(5) . . ?
O1 Zr1 O8W 100.6(5) . . ?
O2 Zr1 O1W 98.7(5) . . ?
O1 Zr1 O1W 142.5(4) . . ?
O8W Zr1 O1W 90.5(5) . . ?
O2 Zr1 O2H 73.2(4) . . ?
O1 Zr1 O2H 69.1(4) . . ?
O8W Zr1 O2H 80.2(5) . . ?
O1W Zr1 O2H 148.3(4) . . ?
O2 Zr1 O18 75.9(4) . . ?
O1 Zr1 O18 145.0(5) . . ?
O8W Zr1 O18 72.9(5) . . ?
O1W Zr1 O18 72.5(4) . . ?
O2H Zr1 O18 75.9(4) . . ?
O2 Zr1 O49 145.5(4) . . ?
O1 Zr1 O49 77.2(4) . . ?
O8W Zr1 O49 71.4(5) . . ?
O1W Zr1 O49 72.7(4) . . ?
O2H Zr1 O49 130.5(4) . . ?
O18 Zr1 O49 129.1(4) . . ?
O2 Zr1 O1H 69.6(4) . . ?
O1 Zr1 O1H 72.5(4) . . ?
O8W Zr1 O1H 147.3(4) . . ?
O1W Zr1 O1H 78.9(4) . . ?
O2H Zr1 O1H 123.6(4) . . ?
O18 Zr1 O1H 130.6(4) . . ?
O49 Zr1 O1H 75.9(4) . . ?
O2 Zr1 Zr4 32.3(3) . . ?
O1 Zr1 Zr4 82.3(3) . . ?
O8W Zr1 Zr4 116.2(4) . . ?
O1W Zr1 Zr4 124.5(3) . . ?
O2H Zr1 Zr4 40.9(3) . . ?
O18 Zr1 Zr4 71.0(3) . . ?
O49 Zr1 Zr4 159.2(3) . . ?
O1H Zr1 Zr4 94.9(3) . . ?
O2 Zr1 Zr6 82.9(3) . . ?
O1 Zr1 Zr6 32.1(3) . . ?
O8W Zr1 Zr6 125.2(3) . . ?
O1W Zr1 Zr6 114.9(3) . . ?
O2H Zr1 Zr6 94.8(3) . . ?
O18 Zr1 Zr6 158.5(3) . . ?
O49 Zr1 Zr6 71.6(3) . . ?
O1H Zr1 Zr6 40.5(3) . . ?
Zr4 Zr1 Zr6 89.18(5) . . ?
O2 Zr1 Zr3 83.7(3) . . ?
O1 Zr1 Zr3 31.9(3) . . ?
O8W Zr1 Zr3 90.6(4) . . ?
O1W Zr1 Zr3 174.4(3) . . ?
O2H Zr1 Zr3 37.3(3) . . ?
O18 Zr1 Zr3 113.1(3) . . ?
O49 Zr1 Zr3 102.4(3) . . ?
O1H Zr1 Zr3 97.3(3) . . ?
Zr4 Zr1 Zr3 59.66(5) . . ?
Zr6 Zr1 Zr3 60.21(5) . . ?
O2 Zr1 Zr5 32.1(3) . . ?
O1 Zr1 Zr5 82.5(3) . . ?
O8W Zr1 Zr5 174.9(3) . . ?
O1W Zr1 Zr5 89.4(3) . . ?
O2H Zr1 Zr5 97.2(3) . . ?
O18 Zr1 Zr5 102.2(3) . . ?
O49 Zr1 Zr5 113.4(3) . . ?
O1H Zr1 Zr5 37.5(3) . . ?
Zr4 Zr1 Zr5 59.99(5) . . ?
Zr6 Zr1 Zr5 59.19(5) . . ?
Zr3 Zr1 Zr5 90.00(5) . . ?
O3 Zr3 O1 93.5(4) . . ?
O3 Zr3 O7W 147.1(4) . . ?
O1 Zr3 O7W 99.0(5) . . ?
O3 Zr3 O6W 95.8(4) . . ?
O1 Zr3 O6W 144.0(4) . . ?
O7W Zr3 O6W 91.7(5) . . ?
O3 Zr3 O2H 73.0(4) . . ?
O1 Zr3 O2H 69.1(4) . . ?
O7W Zr3 O2H 83.3(4) . . ?
O6W Zr3 O2H 146.7(4) . . ?
O3 Zr3 O3H 69.4(4) . . ?
O1 Zr3 O3H 72.5(4) . . ?
O7W Zr3 O3H 143.4(4) . . ?
O6W Zr3 O3H 78.4(4) . . ?
O2H Zr3 O3H 123.4(4) . . ?
O3 Zr3 O68 141.8(4) . . ?
O1 Zr3 O68 78.8(4) . . ?
O7W Zr3 O68 70.8(4) . . ?
O6W Zr3 O68 72.4(4) . . ?
O2H Zr3 O68 134.8(4) . . ?
O3H Zr3 O68 72.6(4) . . ?
O3 Zr3 O59 78.0(4) . . ?
O1 Zr3 O59 144.2(4) . . ?
O7W Zr3 O59 74.1(4) . . ?
O6W Zr3 O59 71.8(4) . . ?
O2H Zr3 O59 75.2(4) . . ?
O3H Zr3 O59 132.8(4) . . ?
O68 Zr3 O59 128.2(4) . . ?
O3 Zr3 Zr4 32.2(3) . . ?
O1 Zr3 Zr4 82.0(3) . . ?
O7W Zr3 Zr4 120.1(3) . . ?
O6W Zr3 Zr4 121.6(3) . . ?
O2H Zr3 Zr4 40.8(3) . . ?
O3H Zr3 Zr4 94.5(3) . . ?
O68 Zr3 Zr4 159.4(3) . . ?
O59 Zr3 Zr4 72.4(3) . . ?
O3 Zr3 Zr2 31.8(3) . . ?
O1 Zr3 Zr2 82.9(3) . . ?
O7W Zr3 Zr2 178.0(3) . . ?
O6W Zr3 Zr2 87.0(3) . . ?
O2H Zr3 Zr2 97.0(3) . . ?
O3H Zr3 Zr2 37.7(3) . . ?
O68 Zr3 Zr2 110.1(3) . . ?
O59 Zr3 Zr2 104.1(3) . . ?
Zr4 Zr3 Zr2 59.62(5) . . ?
O3 Zr3 Zr6 82.9(3) . . ?
O1 Zr3 Zr6 31.6(3) . . ?
O7W Zr3 Zr6 122.0(3) . . ?
O6W Zr3 Zr6 115.8(3) . . ?
O2H Zr3 Zr6 94.3(3) . . ?
O3H Zr3 Zr6 41.0(3) . . ?
O68 Zr3 Zr6 71.0(3) . . ?
O59 Zr3 Zr6 160.2(3) . . ?
Zr4 Zr3 Zr6 88.68(5) . . ?
Zr2 Zr3 Zr6 59.93(5) . . ?
O3 Zr3 Zr1 83.6(3) . . ?
O1 Zr3 Zr1 31.6(3) . . ?
O7W Zr3 Zr1 91.4(3) . . ?
O6W Zr3 Zr1 175.2(3) . . ?
O2H Zr3 Zr1 37.5(3) . . ?
O3H Zr3 Zr1 97.0(3) . . ?
O68 Zr3 Zr1 105.2(3) . . ?
O59 Zr3 Zr1 112.6(3) . . ?
Zr4 Zr3 Zr1 59.54(5) . . ?
Zr2 Zr3 Zr1 90.07(5) . . ?
Zr6 Zr3 Zr1 59.47(5) . . ?
O4 Zr2 O3 93.7(5) . . ?
O4 Zr2 O5W 147.4(4) . . ?
O3 Zr2 O5W 93.3(5) . . ?
O4 Zr2 O4W 97.2(5) . . ?
O3 Zr2 O4W 145.8(4) . . ?
O5W Zr2 O4W 94.7(5) . . ?
O4 Zr2 O3H 72.3(4) . . ?
O3 Zr2 O3H 69.8(4) . . ?
O5W Zr2 O3H 80.5(4) . . ?
O4W Zr2 O3H 144.4(4) . . ?
O4 Zr2 O38 80.0(4) . . ?
O3 Zr2 O38 143.2(4) . . ?
O5W Zr2 O38 75.4(4) . . ?
O4W Zr2 O38 70.9(4) . . ?
O3H Zr2 O38 73.7(4) . . ?
O4 Zr2 O4H 68.7(4) . . ?
O3 Zr2 O4H 73.0(4) . . ?
O5W Zr2 O4H 143.4(4) . . ?
O4W Zr2 O4H 80.9(4) . . ?
O3H Zr2 O4H 123.1(4) . . ?
O38 Zr2 O4H 134.5(4) . . ?
O4 Zr2 O29 142.7(4) . . ?
O3 Zr2 O29 79.4(4) . . ?
O5W Zr2 O29 69.9(4) . . ?
O4W Zr2 O29 72.3(4) . . ?
O3H Zr2 O29 135.5(4) . . ?
O38 Zr2 O29 126.2(4) . . ?
O4H Zr2 O29 74.2(4) . . ?
O4 Zr2 Zr4 82.3(3) . . ?
O3 Zr2 Zr4 32.3(3) . . ?
O5W Zr2 Zr4 118.2(3) . . ?
O4W Zr2 Zr4 117.8(3) . . ?
O3H Zr2 Zr4 95.0(3) . . ?
O38 Zr2 Zr4 161.3(3) . . ?
O4H Zr2 Zr4 40.8(3) . . ?
O29 Zr2 Zr4 72.3(3) . . ?
O4 Zr2 Zr6 31.3(3) . . ?
O3 Zr2 Zr6 83.1(3) . . ?
O5W Zr2 Zr6 118.8(3) . . ?
O4W Zr2 Zr6 121.0(3) . . ?
O3H Zr2 Zr6 41.0(3) . . ?
O38 Zr2 Zr6 72.8(3) . . ?
O4H Zr2 Zr6 93.6(3) . . ?
O29 Zr2 Zr6 161.0(3) . . ?
Zr4 Zr2 Zr6 88.86(5) . . ?
O4 Zr2 Zr3 82.9(3) . . ?
O3 Zr2 Zr3 31.8(3) . . ?
O5W Zr2 Zr3 86.5(3) . . ?
O4W Zr2 Zr3 177.5(3) . . ?
O3H Zr2 Zr3 38.0(3) . . ?
O38 Zr2 Zr3 111.6(3) . . ?
O4H Zr2 Zr3 96.8(3) . . ?
O29 Zr2 Zr3 106.0(3) . . ?
Zr4 Zr2 Zr3 59.75(5) . . ?
Zr6 Zr2 Zr3 60.11(5) . . ?
O4 Zr2 Zr5 31.4(3) . . ?
O3 Zr2 Zr5 83.9(3) . . ?
O5W Zr2 Zr5 176.6(3) . . ?
O4W Zr2 Zr5 88.8(3) . . ?
O3H Zr2 Zr5 96.7(3) . . ?
O38 Zr2 Zr5 105.7(3) . . ?
O4H Zr2 Zr5 37.3(3) . . ?
O29 Zr2 Zr5 111.3(3) . . ?
Zr4 Zr2 Zr5 59.97(5) . . ?
Zr6 Zr2 Zr5 58.99(5) . . ?
Zr3 Zr2 Zr5 90.11(5) . . ?
O3 Zr4 O2 96.3(5) . . ?
O3 Zr4 O19 143.2(4) . . ?
O2 Zr4 O19 83.7(4) . . ?
O3 Zr4 O58 82.5(4) . . ?
O2 Zr4 O58 145.6(4) . . ?
O19 Zr4 O58 77.6(5) . . ?
O3 Zr4 O28 84.4(4) . . ?
O2 Zr4 O28 142.3(4) . . ?
O19 Zr4 O28 117.5(4) . . ?
O58 Zr4 O28 72.0(4) . . ?
O3 Zr4 O89 144.6(4) . . ?
O2 Zr4 O89 82.1(4) . . ?
O19 Zr4 O89 72.0(4) . . ?
O58 Zr4 O89 118.0(4) . . ?
O28 Zr4 O89 76.4(4) . . ?
O3 Zr4 O4H 72.1(4) . . ?
O2 Zr4 O4H 70.9(4) . . ?
O19 Zr4 O4H 139.9(4) . . ?
O58 Zr4 O4H 138.7(4) . . ?
O28 Zr4 O4H 73.6(4) . . ?
O89 Zr4 O4H 74.1(4) . . ?
O3 Zr4 O2H 71.0(4) . . ?
O2 Zr4 O2H 71.2(4) . . ?
O19 Zr4 O2H 74.3(4) . . ?
O58 Zr4 O2H 76.1(4) . . ?
O28 Zr4 O2H 141.8(4) . . ?
O89 Zr4 O2H 138.8(4) . . ?
O4H Zr4 O2H 122.6(4) . . ?
O3 Zr4 Zr2 32.5(3) . . ?
O2 Zr4 Zr2 85.1(3) . . ?
O19 Zr4 Zr2 167.0(3) . . ?
O58 Zr4 Zr2 108.8(3) . . ?
O28 Zr4 Zr2 75.5(3) . . ?
O89 Zr4 Zr2 112.8(3) . . ?
O4H Zr4 Zr2 39.7(3) . . ?
O2H Zr4 Zr2 96.0(3) . . ?
O3 Zr4 Zr1 84.9(3) . . ?
O2 Zr4 Zr1 32.2(3) . . ?
O19 Zr4 Zr1 75.7(3) . . ?
O58 Zr4 Zr1 114.1(3) . . ?
O28 Zr4 Zr1 166.8(3) . . ?
O89 Zr4 Zr1 108.7(3) . . ?
O4H Zr4 Zr1 95.8(3) . . ?
O2H Zr4 Zr1 39.0(3) . . ?
Zr2 Zr4 Zr1 91.38(5) . . ?
O3 Zr4 Zr3 32.5(3) . . ?
O2 Zr4 Zr3 84.7(3) . . ?
O19 Zr4 Zr3 111.8(3) . . ?
O58 Zr4 Zr3 76.1(3) . . ?
O28 Zr4 Zr3 111.8(3) . . ?
O89 Zr4 Zr3 165.8(3) . . ?
O4H Zr4 Zr3 96.7(3) . . ?
O2H Zr4 Zr3 38.6(3) . . ?
Zr2 Zr4 Zr3 60.62(5) . . ?
Zr1 Zr4 Zr3 60.80(5) . . ?
O3 Zr4 Zr5 84.7(3) . . ?
O2 Zr4 Zr5 32.8(3) . . ?
O19 Zr4 Zr5 111.1(3) . . ?
O58 Zr4 Zr5 166.7(3) . . ?
O28 Zr4 Zr5 110.6(3) . . ?
O89 Zr4 Zr5 75.0(3) . . ?
O4H Zr4 Zr5 38.1(3) . . ?
O2H Zr4 Zr5 96.1(3) . . ?
Zr2 Zr4 Zr5 60.70(5) . . ?
Zr1 Zr4 Zr5 60.65(5) . . ?
Zr3 Zr4 Zr5 91.04(5) . . ?
O4 Zr6 O1 93.8(4) . . ?
O4 Zr6 O69 143.2(5) . . ?
O1 Zr6 O69 82.7(4) . . ?
O4 Zr6 O39 83.1(4) . . ?
O1 Zr6 O39 141.3(4) . . ?
O69 Zr6 O39 77.5(4) . . ?
O4 Zr6 O78 85.4(4) . . ?
O1 Zr6 O78 146.6(4) . . ?
O69 Zr6 O78 116.9(4) . . ?
O39 Zr6 O78 71.9(5) . . ?
O4 Zr6 O48 144.7(5) . . ?
O1 Zr6 O48 84.1(4) . . ?
O69 Zr6 O48 71.6(5) . . ?
O39 Zr6 O48 119.6(4) . . ?
O78 Zr6 O48 77.8(5) . . ?
O4 Zr6 O1H 71.7(4) . . ?
O1 Zr6 O1H 71.5(4) . . ?
O69 Zr6 O1H 138.9(4) . . ?
O39 Zr6 O1H 140.9(4) . . ?
O78 Zr6 O1H 76.6(4) . . ?
O48 Zr6 O1H 74.3(4) . . ?
O4 Zr6 O3H 69.7(4) . . ?
O1 Zr6 O3H 70.5(4) . . ?
O69 Zr6 O3H 74.7(4) . . ?
O39 Zr6 O3H 72.3(4) . . ?
O78 Zr6 O3H 138.3(4) . . ?
O48 Zr6 O3H 139.9(4) . . ?
O1H Zr6 O3H 122.6(4) . . ?
O4 Zr6 Zr5 32.9(3) . . ?
O1 Zr6 Zr5 84.1(3) . . ?
O69 Zr6 Zr5 165.8(3) . . ?
O39 Zr6 Zr5 110.2(3) . . ?
O78 Zr6 Zr5 77.2(3) . . ?
O48 Zr6 Zr5 112.2(3) . . ?
O1H Zr6 Zr5 38.9(3) . . ?
O3H Zr6 Zr5 95.9(3) . . ?
O4 Zr6 Zr1 84.0(3) . . ?
O1 Zr6 Zr1 32.2(3) . . ?
O69 Zr6 Zr1 108.8(3) . . ?
O39 Zr6 Zr1 164.8(3) . . ?
O78 Zr6 Zr1 115.0(3) . . ?
O48 Zr6 Zr1 75.6(3) . . ?
O1H Zr6 Zr1 39.4(3) . . ?
O3H Zr6 Zr1 95.6(3) . . ?
Zr5 Zr6 Zr1 60.87(5) . . ?
O4 Zr6 Zr2 31.5(3) . . ?
O1 Zr6 Zr2 83.2(3) . . ?
O69 Zr6 Zr2 112.2(3) . . ?
O39 Zr6 Zr2 74.2(3) . . ?
O78 Zr6 Zr2 110.4(3) . . ?
O48 Zr6 Zr2 166.0(3) . . ?
O1H Zr6 Zr2 96.2(3) . . ?
O3H Zr6 Zr2 38.3(3) . . ?
Zr5 Zr6 Zr2 60.72(5) . . ?
Zr1 Zr6 Zr2 90.58(5) . . ?
O4 Zr6 Zr3 82.9(3) . . ?
O1 Zr6 Zr3 31.9(3) . . ?
O69 Zr6 Zr3 74.9(3) . . ?
O39 Zr6 Zr3 109.9(3) . . ?
O78 Zr6 Zr3 167.8(3) . . ?
O48 Zr6 Zr3 110.2(3) . . ?
O1H Zr6 Zr3 96.4(3) . . ?
O3H Zr6 Zr3 38.6(3) . . ?
Zr5 Zr6 Zr3 91.03(5) . . ?
Zr1 Zr6 Zr3 60.32(5) . . ?
Zr2 Zr6 Zr3 59.96(5) . . ?
O5 Zr12 O6 95.1(5) . . ?
O5 Zr12 O119 84.3(4) . . ?
O6 Zr12 O119 143.0(4) . . ?
O5 Zr12 O128 142.5(4) . . ?
O6 Zr12 O128 85.5(4) . . ?
O119 Zr12 O128 116.8(4) . . ?
O5 Zr12 O168 144.2(4) . . ?
O6 Zr12 O168 83.0(4) . . ?
O119 Zr12 O168 76.7(5) . . ?
O128 Zr12 O168 73.2(5) . . ?
O5 Zr12 O159 82.2(5) . . ?
O6 Zr12 O159 144.5(4) . . ?
O119 Zr12 O159 72.2(4) . . ?
O128 Zr12 O159 76.3(5) . . ?
O168 Zr12 O159 119.1(5) . . ?
O5 Zr12 O5H 71.3(4) . . ?
O6 Zr12 O5H 70.9(4) . . ?
O119 Zr12 O5H 74.0(4) . . ?
O128 Zr12 O5H 141.8(4) . . ?
O168 Zr12 O5H 74.4(4) . . ?
O159 Zr12 O5H 138.6(4) . . ?
O5 Zr12 O6H 70.5(4) . . ?
O6 Zr12 O6H 70.6(4) . . ?
O119 Zr12 O6H 141.1(4) . . ?
O128 Zr12 O6H 74.5(4) . . ?
O168 Zr12 O6H 139.4(4) . . ?
O159 Zr12 O6H 75.2(4) . . ?
O5H Zr12 O6H 121.8(4) . . ?
O5 Zr12 Zr9 32.4(3) . . ?
O6 Zr12 Zr9 84.1(3) . . ?
O119 Zr12 Zr9 75.8(3) . . ?
O128 Zr12 Zr9 167.4(3) . . ?
O168 Zr12 Zr9 112.5(3) . . ?
O159 Zr12 Zr9 108.7(3) . . ?
O5H Zr12 Zr9 38.9(3) . . ?
O6H Zr12 Zr9 95.4(3) . . ?
O5 Zr12 Zr8 32.4(3) . . ?
O6 Zr12 Zr8 83.9(3) . . ?
O119 Zr12 Zr8 111.3(3) . . ?
O128 Zr12 Zr8 111.3(3) . . ?
O168 Zr12 Zr8 165.8(3) . . ?
O159 Zr12 Zr8 74.9(3) . . ?
O5H Zr12 Zr8 96.1(3) . . ?
O6H Zr12 Zr8 38.2(3) . . ?
Zr9 Zr12 Zr8 60.58(5) . . ?
O5 Zr12 Zr11 84.1(3) . . ?
O6 Zr12 Zr11 32.2(3) . . ?
O119 Zr12 Zr11 166.6(3) . . ?
O128 Zr12 Zr11 76.6(3) . . ?
O168 Zr12 Zr11 109.5(3) . . ?
O159 Zr12 Zr11 112.8(3) . . ?
O5H Zr12 Zr11 95.8(3) . . ?
O6H Zr12 Zr11 38.5(3) . . ?
Zr9 Zr12 Zr11 90.82(5) . . ?
Zr8 Zr12 Zr11 60.31(5) . . ?
O5 Zr12 Zr7 84.0(3) . . ?
O6 Zr12 Zr7 32.1(3) . . ?
O119 Zr12 Zr7 111.7(3) . . ?
O128 Zr12 Zr7 112.3(3) . . ?
O168 Zr12 Zr7 75.5(3) . . ?
O159 Zr12 Zr7 165.2(3) . . ?
O5H Zr12 Zr7 38.8(3) . . ?
O6H Zr12 Zr7 95.2(3) . . ?
Zr9 Zr12 Zr7 60.43(5) . . ?
Zr8 Zr12 Zr7 90.52(5) . . ?
Zr11 Zr12 Zr7 60.23(5) . . ?
O7 Zr7 O6 93.4(5) . . ?
O7 Zr7 O10W 98.9(5) . . ?
O6 Zr7 O10W 142.9(5) . . ?
O7 Zr7 O11W 142.6(5) . . ?
O6 Zr7 O11W 99.9(5) . . ?
O10W Zr7 O11W 91.3(5) . . ?
O7 Zr7 O7H 72.7(4) . . ?
O6 Zr7 O7H 69.8(4) . . ?
O10W Zr7 O7H 147.4(5) . . ?
O11W Zr7 O7H 79.4(5) . . ?
O7 Zr7 O5H 70.1(4) . . ?
O6 Zr7 O5H 72.3(4) . . ?
O10W Zr7 O5H 79.2(5) . . ?
O11W Zr7 O5H 147.2(4) . . ?
O7H Zr7 O5H 124.0(5) . . ?
O7 Zr7 O178 77.1(5) . . ?
O6 Zr7 O178 145.1(4) . . ?
O10W Zr7 O178 72.0(4) . . ?
O11W Zr7 O178 72.0(5) . . ?
O7H Zr7 O178 75.4(4) . . ?
O5H Zr7 O178 131.9(4) . . ?
O7 Zr7 O169 144.5(4) . . ?
O6 Zr7 O169 77.1(4) . . ?
O10W Zr7 O169 72.6(5) . . ?
O11W Zr7 O169 72.9(4) . . ?
O7H Zr7 O169 131.9(4) . . ?
O5H Zr7 O169 74.4(4) . . ?
O178 Zr7 O169 128.6(4) . . ?
O7 Zr7 Zr10 31.9(3) . . ?
O6 Zr7 Zr10 83.1(3) . . ?
O10W Zr7 Zr10 123.6(4) . . ?
O11W Zr7 Zr10 115.4(3) . . ?
O7H Zr7 Zr10 40.9(3) . . ?
O5H Zr7 Zr10 95.6(3) . . ?
O178 Zr7 Zr10 71.1(3) . . ?
O169 Zr7 Zr10 159.8(3) . . ?
O7 Zr7 Zr12 82.5(3) . . ?
O6 Zr7 Zr12 32.2(3) . . ?
O10W Zr7 Zr12 115.3(3) . . ?
O11W Zr7 Zr12 125.1(3) . . ?
O7H Zr7 Zr12 95.2(3) . . ?
O5H Zr7 Zr12 40.2(3) . . ?
O178 Zr7 Zr12 159.3(3) . . ?
O169 Zr7 Zr12 71.3(3) . . ?
Zr10 Zr7 Zr12 89.61(6) . . ?
O7 Zr7 Zr11 82.7(3) . . ?
O6 Zr7 Zr11 31.9(3) . . ?
O10W Zr7 Zr11 174.7(3) . . ?
O11W Zr7 Zr11 90.4(4) . . ?
O7H Zr7 Zr11 37.9(3) . . ?
O5H Zr7 Zr11 96.7(3) . . ?
O178 Zr7 Zr11 113.3(3) . . ?
O169 Zr7 Zr11 103.2(3) . . ?
Zr10 Zr7 Zr11 59.84(5) . . ?
Zr12 Zr7 Zr11 59.86(5) . . ?
O7 Zr7 Zr9 32.2(3) . . ?
O6 Zr7 Zr9 83.4(3) . . ?
O10W Zr7 Zr9 88.6(4) . . ?
O11W Zr7 Zr9 174.5(3) . . ?
O7H Zr7 Zr9 97.7(3) . . ?
O5H Zr7 Zr9 38.0(3) . . ?
O178 Zr7 Zr9 102.7(3) . . ?
O169 Zr7 Zr9 112.3(3) . . ?
Zr10 Zr7 Zr9 60.38(5) . . ?
Zr12 Zr7 Zr9 59.62(5) . . ?
Zr11 Zr7 Zr9 90.14(6) . . ?
O5 Zr8 O8 93.8(5) . . ?
O5 Zr8 O14W 145.7(4) . . ?
O8 Zr8 O14W 97.5(5) . . ?
O5 Zr8 O6H 73.1(4) . . ?
O8 Zr8 O6H 68.6(4) . . ?
O14W Zr8 O6H 81.1(5) . . ?
O5 Zr8 O15W 96.7(5) . . ?
O8 Zr8 O15W 145.2(4) . . ?
O14W Zr8 O15W 92.3(5) . . ?
O6H Zr8 O15W 146.1(4) . . ?
O5 Zr8 O8H 69.3(4) . . ?
O8 Zr8 O8H 73.1(4) . . ?
O14W Zr8 O8H 145.0(4) . . ?
O6H Zr8 O8H 123.3(4) . . ?
O15W Zr8 O8H 79.7(4) . . ?
O5 Zr8 O158 78.6(4) . . ?
O8 Zr8 O158 144.0(5) . . ?
O14W Zr8 O158 73.3(5) . . ?
O6H Zr8 O158 75.5(4) . . ?
O15W Zr8 O158 70.8(5) . . ?
O8H Zr8 O158 133.1(4) . . ?
O5 Zr8 O189 143.8(4) . . ?
O8 Zr8 O189 78.6(4) . . ?
O14W Zr8 O189 70.4(4) . . ?
O6H Zr8 O189 132.9(4) . . ?
O15W Zr8 O189 73.4(4) . . ?
O8H Zr8 O189 74.7(4) . . ?
O158 Zr8 O189 127.0(4) . . ?
O5 Zr8 Zr12 32.4(3) . . ?
O8 Zr8 Zr12 82.3(3) . . ?
O14W Zr8 Zr12 117.8(3) . . ?
O6H Zr8 Zr12 40.7(3) . . ?
O15W Zr8 Zr12 121.9(3) . . ?
O8H Zr8 Zr12 94.8(3) . . ?
O158 Zr8 Zr12 72.4(3) . . ?
O189 Zr8 Zr12 160.2(3) . . ?
O5 Zr8 Zr10 83.0(3) . . ?
O8 Zr8 Zr10 32.2(3) . . ?
O14W Zr8 Zr10 121.8(3) . . ?
O6H Zr8 Zr10 94.4(3) . . ?
O15W Zr8 Zr10 116.8(3) . . ?
O8H Zr8 Zr10 41.0(3) . . ?
O158 Zr8 Zr10 160.9(3) . . ?
O189 Zr8 Zr10 71.7(3) . . ?
Zr12 Zr8 Zr10 89.25(6) . . ?
O5 Zr8 Zr11 83.8(3) . . ?
O8 Zr8 Zr11 31.1(3) . . ?
O14W Zr8 Zr11 89.4(4) . . ?
O6H Zr8 Zr11 37.5(3) . . ?
O15W Zr8 Zr11 176.2(3) . . ?
O8H Zr8 Zr11 97.0(3) . . ?
O158 Zr8 Zr11 112.9(3) . . ?
O189 Zr8 Zr11 104.0(3) . . ?
Zr12 Zr8 Zr11 59.96(5) . . ?
Zr10 Zr8 Zr11 59.55(5) . . ?
O5 Zr8 Zr9 31.5(3) . . ?
O8 Zr8 Zr9 83.4(3) . . ?
O14W Zr8 Zr9 177.2(3) . . ?
O6H Zr8 Zr9 96.8(3) . . ?
O15W Zr8 Zr9 88.4(3) . . ?
O8H Zr8 Zr9 37.8(3) . . ?
O158 Zr8 Zr9 104.5(3) . . ?
O189 Zr8 Zr9 112.3(3) . . ?
Zr12 Zr8 Zr9 59.69(5) . . ?
Zr10 Zr8 Zr9 60.05(5) . . ?
Zr11 Zr8 Zr9 90.10(6) . . ?
O8 Zr11 O6 93.6(4) . . ?
O8 Zr11 O13W 96.3(5) . . ?
O6 Zr11 O13W 146.5(4) . . ?
O8 Zr11 O12W 148.3(5) . . ?
O6 Zr11 O12W 93.3(4) . . ?
O13W Zr11 O12W 94.8(5) . . ?
O8 Zr11 O6H 69.0(4) . . ?
O6 Zr11 O6H 72.8(4) . . ?
O13W Zr11 O6H 81.1(4) . . ?
O12W Zr11 O6H 142.4(4) . . ?
O8 Zr11 O7H 73.0(5) . . ?
O6 Zr11 O7H 69.8(4) . . ?
O13W Zr11 O7H 143.7(4) . . ?
O12W Zr11 O7H 80.5(5) . . ?
O6H Zr11 O7H 123.6(4) . . ?
O8 Zr11 O138 80.4(4) . . ?
O6 Zr11 O138 141.5(4) . . ?
O13W Zr11 O138 71.9(4) . . ?
O12W Zr11 O138 74.9(4) . . ?
O6H Zr11 O138 136.4(4) . . ?
O7H Zr11 O138 72.1(4) . . ?
O8 Zr11 O129 141.8(4) . . ?
O6 Zr11 O129 79.3(4) . . ?
O13W Zr11 O129 73.2(4) . . ?
O12W Zr11 O129 69.9(4) . . ?
O6H Zr11 O129 73.1(4) . . ?
O7H Zr11 O129 135.5(4) . . ?
O138 Zr11 O129 127.2(4) . . ?
O8 Zr11 Zr10 32.3(3) . . ?
O6 Zr11 Zr10 82.9(3) . . ?
O13W Zr11 Zr10 120.6(3) . . ?
O12W Zr11 Zr10 118.7(3) . . ?
O6H Zr11 Zr10 94.7(3) . . ?
O7H Zr11 Zr10 40.7(3) . . ?
O138 Zr11 Zr10 71.9(3) . . ?
O129 Zr11 Zr10 160.7(3) . . ?
O8 Zr11 Zr12 82.6(3) . . ?
O6 Zr11 Zr12 32.2(3) . . ?
O13W Zr11 Zr12 118.1(3) . . ?
O12W Zr11 Zr12 117.6(3) . . ?
O6H Zr11 Zr12 40.7(3) . . ?
O7H Zr11 Zr12 95.3(3) . . ?
O138 Zr11 Zr12 161.2(3) . . ?
O129 Zr11 Zr12 71.5(3) . . ?
Zr10 Zr11 Zr12 89.48(5) . . ?
O8 Zr11 Zr8 31.8(3) . . ?
O6 Zr11 Zr8 83.4(3) . . ?
O13W Zr11 Zr8 88.4(3) . . ?
O12W Zr11 Zr8 176.6(3) . . ?
O6H Zr11 Zr8 37.2(3) . . ?
O7H Zr11 Zr8 97.5(3) . . ?
O138 Zr11 Zr8 107.1(3) . . ?
O129 Zr11 Zr8 110.2(3) . . ?
Zr10 Zr11 Zr8 60.19(5) . . ?
Zr12 Zr11 Zr8 59.73(5) . . ?
O8 Zr11 Zr7 83.1(3) . . ?
O6 Zr11 Zr7 31.9(3) . . ?
O13W Zr11 Zr7 178.0(3) . . ?
O12W Zr11 Zr7 86.8(3) . . ?
O6H Zr11 Zr7 96.8(3) . . ?
O7H Zr11 Zr7 37.9(3) . . ?
O138 Zr11 Zr7 109.8(3) . . ?
O129 Zr11 Zr7 106.2(3) . . ?
Zr10 Zr11 Zr7 59.58(5) . . ?
Zr12 Zr11 Zr7 59.91(5) . . ?
Zr8 Zr11 Zr7 90.00(5) . . ?
O7 Zr10 O8 93.6(5) . . ?
O7 Zr10 O188 144.2(5) . . ?
O8 Zr10 O188 83.2(5) . . ?
O7 Zr10 O179 83.7(4) . . ?
O8 Zr10 O179 144.5(5) . . ?
O188 Zr10 O179 118.6(4) . . ?
O7 Zr10 O148 84.3(4) . . ?
O8 Zr10 O148 141.5(5) . . ?
O188 Zr10 O148 76.9(4) . . ?
O179 Zr10 O148 73.6(4) . . ?
O7 Zr10 O139 142.9(5) . . ?
O8 Zr10 O139 83.9(4) . . ?
O188 Zr10 O139 72.4(5) . . ?
O179 Zr10 O139 77.6(4) . . ?
O148 Zr10 O139 119.7(4) . . ?
O7 Zr10 O7H 70.8(4) . . ?
O8 Zr10 O7H 70.5(4) . . ?
O188 Zr10 O7H 138.7(4) . . ?
O179 Zr10 O7H 75.2(4) . . ?
O148 Zr10 O7H 141.8(4) . . ?
O139 Zr10 O7H 73.6(4) . . ?
O7 Zr10 O8H 70.6(4) . . ?
O8 Zr10 O8H 70.9(4) . . ?
O188 Zr10 O8H 74.8(4) . . ?
O179 Zr10 O8H 138.8(4) . . ?
O148 Zr10 O8H 72.2(4) . . ?
O139 Zr10 O8H 140.5(4) . . ?
O7H Zr10 O8H 122.3(4) . . ?
O7 Zr10 Zr7 31.7(3) . . ?
O8 Zr10 Zr7 83.5(3) . . ?
O188 Zr10 Zr7 165.6(3) . . ?
O179 Zr10 Zr7 75.7(3) . . ?
O148 Zr10 Zr7 110.8(3) . . ?
O139 Zr10 Zr7 111.7(3) . . ?
O7H Zr10 Zr7 39.1(3) . . ?
O8H Zr10 Zr7 95.5(3) . . ?
O7 Zr10 Zr11 83.3(3) . . ?
O8 Zr10 Zr11 31.7(3) . . ?
O188 Zr10 Zr11 109.0(3) . . ?
O179 Zr10 Zr11 113.3(3) . . ?
O148 Zr10 Zr11 165.0(3) . . ?
O139 Zr10 Zr11 75.3(3) . . ?
O7H Zr10 Zr11 38.9(3) . . ?
O8H Zr10 Zr11 95.6(3) . . ?
Zr7 Zr10 Zr11 60.58(5) . . ?
O7 Zr10 Zr8 83.3(3) . . ?
O8 Zr10 Zr8 32.3(3) . . ?
O188 Zr10 Zr8 75.1(3) . . ?
O179 Zr10 Zr8 166.1(3) . . ?
O148 Zr10 Zr8 109.8(3) . . ?
O139 Zr10 Zr8 110.5(3) . . ?
O7H Zr10 Zr8 95.8(3) . . ?
O8H Zr10 Zr8 38.7(3) . . ?
Zr7 Zr10 Zr8 90.62(5) . . ?
Zr11 Zr10 Zr8 60.26(5) . . ?
O7 Zr10 Zr9 32.3(3) . . ?
O8 Zr10 Zr9 83.5(3) . . ?
O188 Zr10 Zr9 112.4(3) . . ?
O179 Zr10 Zr9 109.6(3) . . ?
O148 Zr10 Zr9 74.4(3) . . ?
O139 Zr10 Zr9 165.9(3) . . ?
O7H Zr10 Zr9 96.1(3) . . ?
O8H Zr10 Zr9 38.4(3) . . ?
Zr7 Zr10 Zr9 60.38(5) . . ?
Zr11 Zr10 Zr9 90.56(5) . . ?
Zr8 Zr10 Zr9 60.14(5) . . ?
O5 Zr9 O7 93.1(5) . . ?
O5 Zr9 O16W 96.5(5) . . ?
O7 Zr9 O16W 144.1(4) . . ?
O5 Zr9 O9W 143.3(5) . . ?
O7 Zr9 O9W 97.4(5) . . ?
O16W Zr9 O9W 95.3(5) . . ?
O5 Zr9 O8H 69.4(4) . . ?
O7 Zr9 O8H 72.2(4) . . ?
O16W Zr9 O8H 79.1(4) . . ?
O9W Zr9 O8H 147.2(4) . . ?
O5 Zr9 O5H 72.7(4) . . ?
O7 Zr9 O5H 69.3(4) . . ?
O16W Zr9 O5H 146.4(4) . . ?
O9W Zr9 O5H 78.3(5) . . ?
O8H Zr9 O5H 123.2(4) . . ?
O5 Zr9 O149 144.3(5) . . ?
O7 Zr9 O149 78.1(5) . . ?
O16W Zr9 O149 74.0(5) . . ?
O9W Zr9 O149 72.4(5) . . ?
O8H Zr9 O149 75.0(5) . . ?
O5H Zr9 O149 132.4(4) . . ?
O5 Zr9 O118 77.3(4) . . ?
O7 Zr9 O118 144.7(5) . . ?
O16W Zr9 O118 71.2(4) . . ?
O9W Zr9 O118 73.9(4) . . ?
O8H Zr9 O118 131.9(4) . . ?
O5H Zr9 O118 75.4(4) . . ?
O149 Zr9 O118 128.2(5) . . ?
O5 Zr9 Zr12 32.4(3) . . ?
O7 Zr9 Zr12 82.1(3) . . ?
O16W Zr9 Zr12 122.0(3) . . ?
O9W Zr9 Zr12 114.8(3) . . ?
O8H Zr9 Zr12 94.9(3) . . ?
O5H Zr9 Zr12 40.4(3) . . ?
O149 Zr9 Zr12 159.7(3) . . ?
O118 Zr9 Zr12 71.6(3) . . ?
O5 Zr9 Zr10 82.8(3) . . ?
O7 Zr9 Zr10 31.5(3) . . ?
O16W Zr9 Zr10 116.0(3) . . ?
O9W Zr9 Zr10 122.1(3) . . ?
O8H Zr9 Zr10 40.8(3) . . ?
O5H Zr9 Zr10 94.5(3) . . ?
O149 Zr9 Zr10 71.6(3) . . ?
O118 Zr9 Zr10 159.6(3) . . ?
Zr12 Zr9 Zr10 89.14(5) . . ?
O5 Zr9 Zr7 83.6(3) . . ?
O7 Zr9 Zr7 31.3(3) . . ?
O16W Zr9 Zr7 175.3(3) . . ?
O9W Zr9 Zr7 87.3(4) . . ?
O8H Zr9 Zr7 96.6(3) . . ?
O5H Zr9 Zr7 38.0(3) . . ?
O149 Zr9 Zr7 103.1(3) . . ?
O118 Zr9 Zr7 113.4(3) . . ?
Zr12 Zr9 Zr7 59.95(5) . . ?
Zr10 Zr9 Zr7 59.24(5) . . ?
O5 Zr9 Zr8 31.5(3) . . ?
O7 Zr9 Zr8 82.4(3) . . ?
O16W Zr9 Zr8 87.9(3) . . ?
O9W Zr9 Zr8 174.6(3) . . ?
O8H Zr9 Zr8 37.8(3) . . ?
O5H Zr9 Zr8 96.6(3) . . ?
O149 Zr9 Zr8 112.7(3) . . ?
O118 Zr9 Zr8 103.2(3) . . ?
Zr12 Zr9 Zr8 59.73(5) . . ?
Zr10 Zr9 Zr8 59.81(5) . . ?
Zr7 Zr9 Zr8 89.76(5) . . ?
C171 O178 Zr7 135.5(11) . . ?
Zr4 O3 Zr2 115.2(5) . . ?
Zr4 O3 Zr3 115.3(5) . . ?
Zr2 O3 Zr3 116.4(5) . . ?
Zr5 O1H Zr1 104.3(5) . . ?
Zr5 O1H Zr6 100.3(4) . . ?
Zr1 O1H Zr6 100.1(4) . . ?
Zr5 O1H H1H 116.5 . . ?
Zr1 O1H H1H 116.5 . . ?
Zr6 O1H H1H 116.5 . . ?
Zr6 O1 Zr1 115.7(5) . . ?
Zr6 O1 Zr3 116.5(5) . . ?
Zr1 O1 Zr3 116.5(5) . . ?
Zr11 O8 Zr10 115.9(6) . . ?
Zr11 O8 Zr8 117.1(5) . . ?
Zr10 O8 Zr8 115.4(5) . . ?
C51 O59 Zr3 130.0(11) . . ?
Zr7 O6 Zr12 115.7(5) . . ?
Zr7 O6 Zr11 116.3(5) . . ?
Zr12 O6 Zr11 115.6(5) . . ?
Zr7 O7 Zr10 116.4(6) . . ?
Zr7 O7 Zr9 116.6(5) . . ?
Zr10 O7 Zr9 116.3(6) . . ?
C81 O89 Zr4 131.3(11) . . ?
C181 O188 Zr10 132.3(13) . . ?
C111 O119 Zr12 129.5(11) . . ?
Zr1 O2 Zr4 115.4(5) . . ?
Zr1 O2 Zr5 116.4(5) . . ?
Zr4 O2 Zr5 115.0(5) . . ?
C131 O138 Zr11 134.4(11) . . ?
C21 O29 Zr2 131.8(11) . . ?
C41 O48 Zr6 129.4(11) . . ?
C61 O69 Zr6 133.1(11) . . ?
Zr2 O3H Zr3 104.3(4) . . ?
Zr2 O3H Zr6 100.7(4) . . ?
Zr3 O3H Zr6 100.4(4) . . ?
Zr2 O3H H3H 116.4 . . ?
Zr3 O3H H3H 116.4 . . ?
Zr6 O3H H3H 116.4 . . ?
Zr3 O6W H6WA 129.3 . . ?
Zr3 O6W H6WB 117.7 . . ?
H6WA O6W H6WB 101.8 . . ?
C121 O128 Zr12 128.6(11) . . ?
Zr6 O4 Zr2 117.2(5) . . ?
Zr6 O4 Zr5 114.5(6) . . ?
Zr2 O4 Zr5 117.3(5) . . ?
Zr5 O4H Zr2 104.5(4) . . ?
Zr5 O4H Zr4 101.7(4) . . ?
Zr2 O4H Zr4 99.5(4) . . ?
Zr5 O4H H4H 116.2 . . ?
Zr2 O4H H4H 116.2 . . ?
Zr4 O4H H4H 116.2 . . ?
Zr8 O15W H15A 134.2 . . ?
Zr8 O15W H15B 112.4 . . ?
H15A O15W H15B 102.0 . . ?
Zr9 O8H Zr8 104.4(5) . . ?
Zr9 O8H Zr10 100.8(4) . . ?
Zr8 O8H Zr10 100.3(4) . . ?
Zr9 O8H H8H 116.3 . . ?
Zr8 O8H H8H 116.3 . . ?
Zr10 O8H H8H 116.3 . . ?
Zr9 O5 Zr8 116.9(5) . . ?
Zr9 O5 Zr12 115.2(5) . . ?
Zr8 O5 Zr12 115.3(5) . . ?
C21 O28 Zr4 130.9(12) . . ?
C31 O38 Zr2 130.8(11) . . ?
C131 O139 Zr10 130.6(11) . . ?
Zr3 O7W H7WA 133.2 . . ?
Zr3 O7W H7WB 124.5 . . ?
H7WA O7W H7WB 101.4 . . ?
C71 O79 Zr5 138.6(11) . . ?
Zr3 O2H Zr1 105.2(5) . . ?
Zr3 O2H Zr4 100.6(4) . . ?
Zr1 O2H Zr4 100.1(5) . . ?
Zr3 O2H H2H 116.2 . . ?
Zr1 O2H H2H 116.2 . . ?
Zr4 O2H H2H 116.2 . . ?
C11 O19 Zr4 129.4(11) . . ?
C141 O149 Zr9 133.6(13) . . ?
C141 O148 Zr10 132.7(12) . . ?
C11 O18 Zr1 133.3(11) . . ?
C161 O169 Zr7 135.1(12) . . ?
C171 O179 Zr10 131.2(11) . . ?
Zr8 O6H Zr11 105.3(5) . . ?
Zr8 O6H Zr12 101.0(5) . . ?
Zr11 O6H Zr12 100.9(5) . . ?
Zr8 O6H H6H 115.8 . . ?
Zr11 O6H H6H 115.8 . . ?
Zr12 O6H H6H 115.8 . . ?
Zr7 O11W H11A 123.1 . . ?
Zr7 O11W H11B 122.5 . . ?
H11A O11W H11B 105.6 . . ?
Zr11 O13W H13E 130.1 . . ?
Zr11 O13W H13F 129.7 . . ?
H13E O13W H13F 99.5 . . ?
C61 O68 Zr3 134.2(12) . . ?
C151 O158 Zr8 134.7(12) . . ?
C151 O159 Zr12 132.0(12) . . ?
Zr11 O7H Zr7 104.2(4) . . ?
Zr11 O7H Zr10 100.4(5) . . ?
Zr7 O7H Zr10 100.0(4) . . ?
Zr11 O7H H7H 116.6 . . ?
Zr7 O7H H7H 116.6 . . ?
Zr10 O7H H7H 116.6 . . ?
Zr11 O12W H12A 133.6 . . ?
Zr11 O12W H12B 123.2 . . ?
H12A O12W H12B 102.7 . . ?
C181 O189 Zr8 131.5(11) . . ?
Zr8 O14W H14C 128.3 . . ?
Zr8 O14W H14D 127.7 . . ?
H14C O14W H14D 101.2 . . ?
C111 O118 Zr9 133.2(12) . . ?
Zr1 O1W H1WA 120.2 . . ?
Zr1 O1W H1WB 127.6 . . ?
H1WA O1W H1WB 104.7 . . ?
C161 O168 Zr12 130.3(11) . . ?
Zr5 O3W H3WA 128.0 . . ?
Zr5 O3W H3WB 128.6 . . ?
H3WA O3W H3WB 103.4 . . ?
Zr9 O9W H9WA 114.7 . . ?
Zr9 O9W H9WB 130.5 . . ?
H9WA O9W H9WB 105.0 . . ?
C51 O58 Zr4 131.7(11) . . ?
Zr2 O5W H5WA 133.4 . . ?
Zr2 O5W H5WB 125.3 . . ?
H5WA O5W H5WB 101.2 . . ?
C31 O39 Zr6 131.6(12) . . ?
Zr9 O5H Zr7 104.0(4) . . ?
Zr9 O5H Zr12 100.7(5) . . ?
Zr7 O5H Zr12 101.1(4) . . ?
Zr9 O5H H5H 116.3 . . ?
Zr7 O5H H5H 116.3 . . ?
Zr12 O5H H5H 116.3 . . ?
Zr9 O16W H16A 142.0 . . ?
Zr9 O16W H16B 112.9 . . ?
H16A O16W H16B 101.2 . . ?
C41 O49 Zr1 135.3(12) . . ?
H67A O67S H67B 103.6 . . ?
H28A O28S H28B 104.5 . . ?
C71 O78 Zr6 129.2(11) . . ?
Zr5 O2W H2WA 113.4 . . ?
Zr5 O2W H2WB 117.0 . . ?
H2WA O2W H2WB 103.4 . . ?
C81 O88 Zr5 134.6(12) . . ?
H20A O20S H20B 102.2 . . ?
Zr1 O8W H8WA 123.9 . . ?
Zr1 O8W H8WB 127.3 . . ?
H8WA O8W H8WB 103.3 . . ?
Zr7 O10W H10A 125.1 . . ?
Zr7 O10W H10B 120.8 . . ?
H10A O10W H10B 104.0 . . ?
Zr2 O4W H4WA 126.3 . . ?
Zr2 O4W H4WB 121.8 . . ?
H4WA O4W H4WB 100.7 . . ?
C112 N113 H11C 109.5 . . ?
C112 N113 H11D 109.5 . . ?
H11C N113 H11D 109.5 . . ?
C112 N113 H11E 109.5 . . ?
H11C N113 H11E 109.5 . . ?
H11D N113 H11E 109.5 . . ?
C121 O129 Zr11 133.9(12) . . ?
H38A O38S H38B 101.3 . . ?
H21A O21S H21B 103.6 . . ?
N23 C22 C21 113.2(14) . . ?
N23 C22 C24 111.3(15) . . ?
C21 C22 C24 107.5(14) . . ?
N23 C22 H22 108.2 . . ?
C21 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
O59 C51 O58 129.2(17) . . ?
O59 C51 C52 119.2(16) . . ?
O58 C51 C52 111.4(15) . . ?
C182 N183 H18A 109.5 . . ?
C182 N183 H18B 109.5 . . ?
H18A N183 H18B 109.5 . . ?
C182 N183 H18C 109.5 . . ?
H18A N183 H18C 109.5 . . ?
H18B N183 H18C 109.5 . . ?
H57A O57S H57B 104.0 . . ?
C72D N73D C74D 107.6(16) . . ?
C72D N73D H73D 126.2 . . ?
C74D N73D H73D 126.2 . . ?
O188 C181 O189 128.7(17) . . ?
O188 C181 C182 118.8(16) . . ?
O189 C181 C182 112.5(17) . . ?
H41A O41S H41B 104.3 . . ?
C62 N63 H63A 109.5 . . ?
C62 N63 H63B 109.5 . . ?
H63A N63 H63B 109.5 . . ?
C62 N63 H63C 109.5 . . ?
H63A N63 H63C 109.5 . . ?
H63B N63 H63C 109.5 . . ?
O49 C41 O48 126.7(17) . . ?
O49 C41 C42 116.2(16) . . ?
O48 C41 C42 116.5(15) . . ?
O169 C161 O168 127.1(17) . . ?
O169 C161 C162 115.6(16) . . ?
O168 C161 C162 117.1(15) . . ?
H62A O62S H62B 103.9 . . ?
C62I N63I C64I 108.0(16) . . ?
C62I N63I H63I 126.0 . . ?
C64I N63I H63I 126.0 . . ?
H17G O17S H17H 101.8 . . ?
C82D C81D C89D 106.1(16) . . ?
C82D C81D C84 127.6(17) . . ?
C89D C81D C84 126.2(18) . . ?
H36A O36S H36B 104.0 . . ?
H15J O15S H15K 101.9 . . ?
C22 N23 H23A 109.5 . . ?
C22 N23 H23B 109.5 . . ?
H23A N23 H23B 109.5 . . ?
C22 N23 H23C 109.5 . . ?
H23A N23 H23C 109.5 . . ?
H23B N23 H23C 109.5 . . ?
C41D C44 C42 114.0(16) . . ?
C41D C44 H44A 108.8 . . ?
C42 C44 H44A 108.8 . . ?
C41D C44 H44B 108.8 . . ?
C42 C44 H44B 108.8 . . ?
H44A C44 H44B 107.6 . . ?
C132 N133 H13G 109.5 . . ?
C132 N133 H13H 109.5 . . ?
H13G N133 H13H 109.5 . . ?
C132 N133 H13I 109.5 . . ?
H13G N133 H13I 109.5 . . ?
H13H N133 H13I 109.5 . . ?
O179 C171 O178 125.5(16) . . ?
O179 C171 C172 116.4(15) . . ?
O178 C171 C172 118.0(15) . . ?
C82 N83 H83A 109.5 . . ?
C82 N83 H83B 109.5 . . ?
H83A N83 H83B 109.5 . . ?
C82 N83 H83C 109.5 . . ?
H83A N83 H83C 109.5 . . ?
H83B N83 H83C 109.5 . . ?
O158 C151 O159 125.1(17) . . ?
O158 C151 C152 117.2(17) . . ?
O159 C151 C152 117.5(16) . . ?
C84 C82 N83 111.4(14) . . ?
C84 C82 C81 114.4(15) . . ?
N83 C82 C81 108.6(14) . . ?
C84 C82 H82 107.4 . . ?
N83 C82 H82 107.4 . . ?
C81 C82 H82 107.4 . . ?
C162 N163 H16C 109.5 . . ?
C162 N163 H16E 109.5 . . ?
H16C N163 H16E 109.5 . . ?
C162 N163 H16F 109.5 . . ?
H16C N163 H16F 109.5 . . ?
H16E N163 H16F 109.5 . . ?
O69 C61 O68 126.7(16) . . ?
O69 C61 C62 115.3(15) . . ?
O68 C61 C62 118.0(16) . . ?
O78 C71 O79 122.1(16) . . ?
O78 C71 C72 118.8(15) . . ?
O79 C71 C72 119.1(15) . . ?
C12 N13 H13A 109.5 . . ?
C12 N13 H13B 109.5 . . ?
H13A N13 H13B 109.5 . . ?
C12 N13 H13C 109.5 . . ?
H13A N13 H13C 109.5 . . ?
H13B N13 H13C 109.5 . . ?
C152 N153 H15C 109.5 . . ?
C152 N153 H15E 109.5 . . ?
H15C N153 H15E 109.5 . . ?
C152 N153 H15F 109.5 . . ?
H15C N153 H15F 109.5 . . ?
H15E N153 H15F 109.5 . . ?
O39 C31 O38 130.2(17) . . ?
O39 C31 C32 114.7(16) . . ?
O38 C31 C32 115.0(16) . . ?
C28D C29D C24D 119.6(18) . . ?
C28D C29D C21D 133.8(18) . . ?
C24D C29D C21D 106.5(16) . . ?
N153 C152 C151 109.6(14) . . ?
N153 C152 C154 111.1(15) . . ?
C151 C152 C154 113.1(16) . . ?
N153 C152 H152 107.6 . . ?
C151 C152 H152 107.6 . . ?
C154 C152 H152 107.6 . . ?
C34I N33I C32I 110.6(16) . . ?
C34I N33I H33I 124.7 . . ?
C32I N33I H33I 124.7 . . ?
C72 N73 H73A 109.5 . . ?
C72 N73 H73B 109.5 . . ?
H73A N73 H73B 109.5 . . ?
C72 N73 H73C 109.5 . . ?
H73A N73 H73C 109.5 . . ?
H73B N73 H73C 109.5 . . ?
C72D C71D C79D 106.2(18) . . ?
C72D C71D C74 129.0(19) . . ?
C79D C71D C74 124.7(17) . . ?
N53I C54I C59I 110.4(18) . . ?
N53I C54I C55I 133(2) . . ?
C59I C54I C55I 117(2) . . ?
O19 C11 O18 128.1(16) . . ?
O19 C11 C12 115.4(15) . . ?
O18 C11 C12 116.4(15) . . ?
N123 C122 C124 115.9(17) . . ?
N123 C122 C121 105.7(14) . . ?
C124 C122 C121 110.5(15) . . ?
N123 C122 H122 108.2 . . ?
C124 C122 H122 108.2 . . ?
C121 C122 H122 108.2 . . ?
C42I N43I C44I 108.1(18) . . ?
C42I N43I H43I 126.0 . . ?
C44I N43I H43I 126.0 . . ?
O148 C141 O149 126.2(18) . . ?
O148 C141 C142 121.0(17) . . ?
O149 C141 C142 112.4(17) . . ?
C52 N53 H53A 109.5 . . ?
C52 N53 H53B 109.5 . . ?
H53A N53 H53B 109.5 . . ?
C52 N53 H53C 109.5 . . ?
H53A N53 H53C 109.5 . . ?
H53B N53 H53C 109.5 . . ?
C172 N173 H17A 109.5 . . ?
C172 N173 H17B 109.5 . . ?
H17A N173 H17B 109.5 . . ?
C172 N173 H17C 109.5 . . ?
H17A N173 H17C 109.5 . . ?
H17B N173 H17C 109.5 . . ?
N43 C42 C41 108.7(14) . . ?
N43 C42 C44 109.5(14) . . ?
C41 C42 C44 108.9(15) . . ?
N43 C42 H42 109.9 . . ?
C41 C42 H42 109.9 . . ?
C44 C42 H42 109.9 . . ?
C42 N43 H43A 109.5 . . ?
C42 N43 H43B 109.5 . . ?
H43A N43 H43B 109.5 . . ?
C42 N43 H43C 109.5 . . ?
H43A N43 H43C 109.5 . . ?
H43B N43 H43C 109.5 . . ?
N13 C12 C14 111.4(15) . . ?
N13 C12 C11 108.9(13) . . ?
C14 C12 C11 107.7(14) . . ?
N13 C12 H12 109.6 . . ?
C14 C12 H12 109.6 . . ?
C11 C12 H12 109.6 . . ?
C62D N63D C64D 106.9(15) . . ?
C62D N63D H63D 126.6 . . ?
C64D N63D H63D 126.6 . . ?
C24D N23D C22D 109.1(16) . . ?
C24D N23D H23D 125.5 . . ?
C22D N23D H23D 125.5 . . ?
C32 N33 H33A 109.5 . . ?
C32 N33 H33B 109.5 . . ?
H33A N33 H33B 109.5 . . ?
C32 N33 H33C 109.5 . . ?
H33A N33 H33C 109.5 . . ?
H33B N33 H33C 109.5 . . ?
C24I C29I C21I 107.6(18) . . ?
C24I C29I C28I 118(2) . . ?
C21I C29I C28I 134(2) . . ?
N163 C162 C161 110.3(15) . . ?
N163 C162 C164 112.1(15) . . ?
C161 C162 C164 113.0(16) . . ?
N163 C162 H162 107.0 . . ?
C161 C162 H162 107.0 . . ?
C164 C162 H162 107.0 . . ?
C24I N23I C22I 111.3(17) . . ?
C24I N23I H23I 124.4 . . ?
C22I N23I H23I 124.4 . . ?
C54D N53D C52D 108.6(17) . . ?
C54D N53D H53D 125.7 . . ?
C52D N53D H53D 125.7 . . ?
C81D C84 C82 114.3(16) . . ?
C81D C84 H84A 108.7 . . ?
C82 C84 H84A 108.7 . . ?
C81D C84 H84B 108.7 . . ?
C82 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
C42I C41I C144 131.8(19) . . ?
C42I C41I C49I 102.1(18) . . ?
C144 C41I C49I 126.0(19) . . ?
O119 C111 O118 127.5(17) . . ?
O119 C111 C112 114.6(16) . . ?
O118 C111 C112 117.8(17) . . ?
C52D C51D C59D 107.6(17) . . ?
C52D C51D C54 126.0(19) . . ?
C59D C51D C54 126.4(18) . . ?
N63 C62 C64 113.5(14) . . ?
N63 C62 C61 108.4(14) . . ?
C64 C62 C61 114.5(15) . . ?
N63 C62 H62 106.6 . . ?
C64 C62 H62 106.6 . . ?
C61 C62 H62 106.6 . . ?
C32I C31I C39I 105.8(16) . . ?
C32I C31I C134 125.4(17) . . ?
C39I C31I C134 128.7(17) . . ?
N113 C112 C111 109.8(14) . . ?
N113 C112 C114 109.6(15) . . ?
C111 C112 C114 109.3(14) . . ?
N113 C112 H112 109.4 . . ?
C111 C112 H112 109.4 . . ?
C114 C112 H112 109.4 . . ?
H22A O22S H22B 101.7 . . ?
C122 N123 H12C 109.5 . . ?
C122 N123 H12E 109.5 . . ?
H12C N123 H12E 109.5 . . ?
C122 N123 H12F 109.5 . . ?
H12C N123 H12F 109.5 . . ?
H12E N123 H12F 109.5 . . ?
C51D C52D N53D 110.4(19) . . ?
C51D C52D H52D 124.8 . . ?
N53D C52D H52D 124.8 . . ?
C58D C59D C54D 118.7(17) . . ?
C58D C59D C51D 136.5(18) . . ?
C54D C59D C51D 104.8(17) . . ?
C32D N33D C34D 111.0(18) . . ?
C32D N33D H33D 124.5 . . ?
C34D N33D H33D 124.5 . . ?
H40A O40S H40B 105.4 . . ?
O138 C131 O139 127.7(16) . . ?
O138 C131 C132 117.8(16) . . ?
O139 C131 C132 114.6(15) . . ?
C88I C89I C81I 136.7(18) . . ?
C88I C89I C84I 116.9(18) . . ?
C81I C89I C84I 106.3(17) . . ?
N133 C132 C134 111.4(15) . . ?
N133 C132 C131 107.7(14) . . ?
C134 C132 C131 110.0(15) . . ?
N133 C132 H132 109.2 . . ?
C134 C132 H132 109.2 . . ?
C131 C132 H132 109.2 . . ?
N63D C64D C69D 110.4(17) . . ?
N63D C64D C65D 129.8(18) . . ?
C69D C64D C65D 119.6(19) . . ?
C82D N83D C84D 107.9(17) . . ?
C82D N83D H83D 126.1 . . ?
C84D N83D H83D 126.1 . . ?
N63I C62I C61I 112.6(18) . . ?
N63I C62I H62I 123.7 . . ?
C61I C62I H62I 123.7 . . ?
C142 N143 H14E 109.5 . . ?
C142 N143 H14F 109.5 . . ?
H14E N143 H14F 109.5 . . ?
C142 N143 H14G 109.5 . . ?
H14E N143 H14G 109.5 . . ?
H14F N143 H14G 109.5 . . ?
N183 C182 C184 113.8(15) . . ?
N183 C182 C181 113.1(15) . . ?
C184 C182 C181 108.2(15) . . ?
N183 C182 H182 107.1 . . ?
C184 C182 H182 107.1 . . ?
C181 C182 H182 107.1 . . ?
C27D C28D C29D 118(2) . . ?
C27D C28D H28D 121.0 . . ?
C29D C28D H28D 121.0 . . ?
C51D C54 C52 117.5(16) . . ?
C51D C54 H54A 107.9 . . ?
C52 C54 H54A 107.9 . . ?
C51D C54 H54B 107.9 . . ?
C52 C54 H54B 107.9 . . ?
H54A C54 H54B 107.2 . . ?
C89D C84D N83D 107.3(16) . . ?
C89D C84D C85D 122(2) . . ?
N83D C84D C85D 131.1(19) . . ?
C56D C55D C54D 117.9(19) . . ?
C56D C55D H55D 121.0 . . ?
C54D C55D H55D 121.0 . . ?
C21D C24 C22 112.8(15) . . ?
C21D C24 H24A 109.0 . . ?
C22 C24 H24A 109.0 . . ?
C21D C24 H24B 109.0 . . ?
C22 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C74I N73I C72I 110.6(17) . . ?
C74I N73I H73I 124.7 . . ?
C72I N73I H73I 124.7 . . ?
N23I C24I C29I 106.8(18) . . ?
N23I C24I C25I 132.5(19) . . ?
C29I C24I C25I 120.7(19) . . ?
C57D C58D C59D 120.5(19) . . ?
C57D C58D H58D 119.7 . . ?
C59D C58D H58D 119.7 . . ?
C31D C34 C32 109.0(17) . . ?
C31D C34 H34A 109.9 . . ?
C32 C34 H34A 109.9 . . ?
C31D C34 H34B 109.9 . . ?
C32 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C122 C124 C21I 114.6(16) . . ?
C122 C124 H12G 108.6 . . ?
C21I C124 H12G 108.6 . . ?
C122 C124 H12H 108.6 . . ?
C21I C124 H12H 108.6 . . ?
H12G C124 H12H 107.6 . . ?
C26I C27I C28I 121(2) . . ?
C26I C27I H27I 119.7 . . ?
C28I C27I H27I 119.7 . . ?
C12D N13D C14D 107.6(17) . . ?
C12D N13D H13D 126.2 . . ?
C14D N13D H13D 126.2 . . ?
C54I N53I C52I 110.5(18) . . ?
C54I N53I H53I 124.8 . . ?
C52I N53I H53I 124.8 . . ?
C51I C154 C152 111.3(17) . . ?
C51I C154 H15G 109.4 . . ?
C152 C154 H15G 109.4 . . ?
C51I C154 H15H 109.4 . . ?
C152 C154 H15H 109.4 . . ?
H15G C154 H15H 108.0 . . ?
C71 C72 N73 108.3(13) . . ?
C71 C72 C74 116.6(15) . . ?
N73 C72 C74 110.8(15) . . ?
C71 C72 H72 106.9 . . ?
N73 C72 H72 106.9 . . ?
C74 C72 H72 106.9 . . ?
N53I C52I C51I 107.8(19) . . ?
N53I C52I H52I 126.1 . . ?
C51I C52I H52I 126.1 . . ?
H55A O55S H55B 102.7 . . ?
C38D C39D C31D 137.9(19) . . ?
C38D C39D C34D 116.7(18) . . ?
C31D C39D C34D 105.4(17) . . ?
C171 C172 N173 109.1(13) . . ?
C171 C172 C174 112.4(14) . . ?
N173 C172 C174 109.7(15) . . ?
C171 C172 H172 108.5 . . ?
N173 C172 H172 108.5 . . ?
C174 C172 H172 108.5 . . ?
C11I C114 C112 111.8(14) . . ?
C11I C114 H11F 109.2 . . ?
C112 C114 H11F 109.2 . . ?
C11I C114 H11G 109.2 . . ?
C112 C114 H11G 109.2 . . ?
H11F C114 H11G 107.9 . . ?
C85D C86D C87D 119(2) . . ?
C85D C86D H86D 120.3 . . ?
C87D C86D H86D 120.3 . . ?
C22I C21I C29I 108.4(18) . . ?
C22I C21I C124 131.5(18) . . ?
C29I C21I C124 120.1(17) . . ?
N33I C34I C35I 131.0(18) . . ?
N33I C34I C39I 107.9(16) . . ?
C35I C34I C39I 121.1(18) . . ?
C89I C81I C82I 110.1(17) . . ?
C89I C81I C184 124.1(17) . . ?
C82I C81I C184 125.6(18) . . ?
N143 C142 C141 111.7(16) . . ?
N143 C142 C144 112.7(16) . . ?
C141 C142 C144 113.7(17) . . ?
N143 C142 H142 106.0 . . ?
C141 C142 H142 106.0 . . ?
C144 C142 H142 106.0 . . ?
O88 C81 O89 126.2(15) . . ?
O88 C81 C82 117.9(16) . . ?
O89 C81 C82 115.9(15) . . ?
N33 C32 C31 110.5(14) . . ?
N33 C32 C34 111.1(17) . . ?
C31 C32 C34 112.1(16) . . ?
N33 C32 H32 107.7 . . ?
C31 C32 H32 107.7 . . ?
C34 C32 H32 107.7 . . ?
O28 C21 O29 128.8(17) . . ?
O28 C21 C22 118.3(16) . . ?
O29 C21 C22 112.9(15) . . ?
C11D C14 C12 115.7(16) . . ?
C11D C14 H14A 108.4 . . ?
C12 C14 H14A 108.4 . . ?
C11D C14 H14B 108.4 . . ?
C12 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C52I C51I C154 125(2) . . ?
C52I C51I C59I 106.0(17) . . ?
C154 C51I C59I 128.9(18) . . ?
C14D C15D C16D 119(2) . . ?
C14D C15D H15D 120.4 . . ?
C16D C15D H15D 120.4 . . ?
C66D C65D C64D 118.9(19) . . ?
C66D C65D H65D 120.5 . . ?
C64D C65D H65D 120.5 . . ?
N53 C52 C54 110.5(15) . . ?
N53 C52 C51 112.8(14) . . ?
C54 C52 C51 110.1(14) . . ?
N53 C52 H52 107.8 . . ?
C54 C52 H52 107.8 . . ?
C51 C52 H52 107.8 . . ?
C68D C69D C64D 120.7(18) . . ?
C68D C69D C61D 135.0(18) . . ?
C64D C69D C61D 104.0(16) . . ?
C78D C79D C74D 117.4(17) . . ?
C78D C79D C71D 135.5(18) . . ?
C74D C79D C71D 106.9(17) . . ?
N13I C12I C11I 109.9(19) . . ?
N13I C12I H12I 125.1 . . ?
C11I C12I H12I 125.1 . . ?
C22D C21D C29D 105.0(16) . . ?
C22D C21D C24 129.7(18) . . ?
C29D C21D C24 125.3(16) . . ?
C42D N43D C44D 110.0(18) . . ?
C42D N43D H43D 125.0 . . ?
C44D N43D H43D 125.0 . . ?
N33I C32I C31I 109.3(17) . . ?
N33I C32I H32I 125.4 . . ?
C31I C32I H32I 125.4 . . ?
C15I C14I N13I 130(2) . . ?
C15I C14I C19I 125(2) . . ?
N13I C14I C19I 104.9(17) . . ?
N33D C32D C31D 110.8(19) . . ?
N33D C32D H32D 124.6 . . ?
C31D C32D H32D 124.6 . . ?
C79I C71I C72I 109.7(18) . . ?
C79I C71I C174 125.2(19) . . ?
C72I C71I C174 125(2) . . ?
H42A O42S H42B 104.2 . . ?
C61I C164 C162 113.2(16) . . ?
C61I C164 H16G 108.9 . . ?
C162 C164 H16G 108.9 . . ?
C61I C164 H16H 108.9 . . ?
C162 C164 H16H 108.9 . . ?
H16G C164 H16H 107.7 . . ?
C41I C144 C142 118.3(17) . . ?
C41I C144 H14H 107.7 . . ?
C142 C144 H14H 107.7 . . ?
C41I C144 H14I 107.7 . . ?
C142 C144 H14I 107.7 . . ?
H14H C144 H14I 107.1 . . ?
C31I C134 C132 112.7(15) . . ?
C31I C134 H13J 109.1 . . ?
C132 C134 H13J 109.1 . . ?
C31I C134 H13K 109.1 . . ?
C132 C134 H13K 109.1 . . ?
H13J C134 H13K 107.8 . . ?
N23D C22D C21D 110.9(18) . . ?
N23D C22D H22D 124.5 . . ?
C21D C22D H22D 124.5 . . ?
C62I C61I C69I 107.3(18) . . ?
C62I C61I C164 126.9(18) . . ?
C69I C61I C164 125.7(17) . . ?
C58I C59I C54I 122(2) . . ?
C58I C59I C51I 132.7(19) . . ?
C54I C59I C51I 105.2(17) . . ?
C62D C61D C69D 108.8(16) . . ?
C62D C61D C64 123.2(17) . . ?
C69D C61D C64 127.7(17) . . ?
C38I C37I C36I 119.7(19) . . ?
C38I C37I H37I 120.1 . . ?
C36I C37I H37I 120.1 . . ?
N53D C54D C55D 131.1(19) . . ?
N53D C54D C59D 108.6(17) . . ?
C55D C54D C59D 120.2(18) . . ?
C84D C89D C88D 119.3(18) . . ?
C84D C89D C81D 108.9(19) . . ?
C88D C89D C81D 131.7(19) . . ?
H54C O54S H54D 103.8 . . ?
C65I C64I C69I 125.5(19) . . ?
C65I C64I N63I 129.6(19) . . ?
C69I C64I N63I 104.6(16) . . ?
C182 C184 C81I 110.4(15) . . ?
C182 C184 H18E 109.6 . . ?
C81I C184 H18E 109.6 . . ?
C182 C184 H18F 109.6 . . ?
C81I C184 H18F 109.6 . . ?
H18E C184 H18F 108.1 . . ?
C12I N13I C14I 110.2(17) . . ?
C12I N13I H13L 124.9 . . ?
C14I N13I H13L 124.9 . . ?
C18D C19D C14D 123.9(19) . . ?
C18D C19D C11D 129.8(18) . . ?
C14D C19D C11D 106.3(18) . . ?
C87I C88I C89I 121(2) . . ?
C87I C88I H88I 119.3 . . ?
C89I C88I H88I 119.3 . . ?
C12D C11D C19D 104.6(16) . . ?
C12D C11D C14 127.1(19) . . ?
C19D C11D C14 128.3(19) . . ?
C67I C68I C69I 118(2) . . ?
C67I C68I H68I 120.9 . . ?
C69I C68I H68I 120.9 . . ?
N23D C24D C29D 108.4(17) . . ?
N23D C24D C25D 131.2(18) . . ?
C29D C24D C25D 120.4(18) . . ?
H23E O23S H23F 102.7 . . ?
C61D C62D N63D 109.7(17) . . ?
C61D C62D H62D 125.1 . . ?
N63D C62D H62D 125.1 . . ?
C42D C41D C49D 106.2(19) . . ?
C42D C41D C44 126(2) . . ?
C49D C41D C44 127.4(18) . . ?
C12I C11I C19I 104.6(17) . . ?
C12I C11I C114 123.4(18) . . ?
C19I C11I C114 132.0(19) . . ?
C79D C78D C77D 119.9(19) . . ?
C79D C78D H78D 120.0 . . ?
C77D C78D H78D 120.0 . . ?
C71I C174 C172 110.1(15) . . ?
C71I C174 H17E 109.6 . . ?
C172 C174 H17E 109.6 . . ?
C71I C174 H17F 109.6 . . ?
C172 C174 H17F 109.6 . . ?
H17E C174 H17F 108.2 . . ?
C56I C55I C54I 122(2) . . ?
C56I C55I H55I 118.9 . . ?
C54I C55I H55I 118.9 . . ?
C44D C49D C48D 117(2) . . ?
C44D C49D C41D 109(2) . . ?
C48D C49D C41D 133(2) . . ?
N33D C34D C35D 134(2) . . ?
N33D C34D C39D 106.0(17) . . ?
C35D C34D C39D 120(2) . . ?
N13D C12D C11D 113(2) . . ?
N13D C12D H12D 123.6 . . ?
C11D C12D H12D 123.6 . . ?
C44I C49I C48I 119(2) . . ?
C44I C49I C41I 111(2) . . ?
C48I C49I C41I 130(2) . . ?
C38I C39I C34I 119.3(17) . . ?
C38I C39I C31I 134.3(17) . . ?
C34I C39I C31I 106.4(16) . . ?
C76D C75D C74D 118.9(19) . . ?
C76D C75D H75D 120.6 . . ?
C74D C75D H75D 120.6 . . ?
N73D C74D C79D 107.2(16) . . ?
N73D C74D C75D 130.8(17) . . ?
C79D C74D C75D 122.0(18) . . ?
C65D C66D C67D 119(2) . . ?
C65D C66D H66D 120.4 . . ?
C67D C66D H66D 120.4 . . ?
C45D C44D C49D 124(2) . . ?
C45D C44D N43D 130(2) . . ?
C49D C44D N43D 105(2) . . ?
N83D C82D C81D 109.8(18) . . ?
N83D C82D H82D 125.1 . . ?
C81D C82D H82D 125.1 . . ?
C25I C26I C27I 124(2) . . ?
C25I C26I H26I 118.0 . . ?
C27I C26I H26I 118.0 . . ?
O129 C121 O128 129.0(18) . . ?
O129 C121 C122 119.4(17) . . ?
O128 C121 C122 111.5(16) . . ?
C67D C68D C69D 119(2) . . ?
C67D C68D H68D 120.3 . . ?
C69D C68D H68D 120.3 . . ?
C86D C87D C88D 122(2) . . ?
C86D C87D H87D 119.0 . . ?
C88D C87D H87D 119.0 . . ?
C27I C28I C29I 118(2) . . ?
C27I C28I H28I 121.1 . . ?
C29I C28I H28I 121.1 . . ?
C85I C84I N83I 134(2) . . ?
C85I C84I C89I 121(2) . . ?
N83I C84I C89I 104.8(17) . . ?
C32D C31D C39D 106.6(16) . . ?
C32D C31D C34 130.4(19) . . ?
C39D C31D C34 123.0(18) . . ?
C71D C74 C72 114.7(16) . . ?
C71D C74 H74A 108.6 . . ?
C72 C74 H74A 108.6 . . ?
C71D C74 H74B 108.6 . . ?
C72 C74 H74B 108.6 . . ?
H74A C74 H74B 107.6 . . ?
C64I C69I C61I 107.4(17) . . ?
C64I C69I C68I 116.3(17) . . ?
C61I C69I C68I 136.3(19) . . ?
C76D C77D C78D 119(2) . . ?
C76D C77D H77D 120.5 . . ?
C78D C77D H77D 120.5 . . ?
C36I C35I C34I 118.8(18) . . ?
C36I C35I H35I 120.6 . . ?
C34I C35I H35I 120.6 . . ?
N73I C72I C71I 106.9(19) . . ?
N73I C72I H72I 126.6 . . ?
C71I C72I H72I 126.6 . . ?
C55D C56D C57D 123(2) . . ?
C55D C56D H56D 118.6 . . ?
C57D C56D H56D 118.6 . . ?
C68I C67I C66I 121(2) . . ?
C68I C67I H67I 119.4 . . ?
C66I C67I H67I 119.4 . . ?
C14I C19I C11I 110.3(19) . . ?
C14I C19I C18I 117.9(19) . . ?
C11I C19I C18I 131.8(19) . . ?
C37I C38I C39I 120.1(18) . . ?
C37I C38I H38I 119.9 . . ?
C39I C38I H38I 119.9 . . ?
C26D C25D C24D 118(2) . . ?
C26D C25D H25D 121.0 . . ?
C24D C25D H25D 121.0 . . ?
C66I C65I C64I 118(2) . . ?
C66I C65I H65I 121.0 . . ?
C64I C65I H65I 121.0 . . ?
C65I C66I C67I 121(2) . . ?
C65I C66I H66I 119.6 . . ?
C67I C66I H66I 119.6 . . ?
C86D C85D C84D 121(2) . . ?
C86D C85D H85D 119.6 . . ?
C84D C85D H85D 119.6 . . ?
C19D C18D C17D 115.8(19) . . ?
C19D C18D H18D 122.1 . . ?
C17D C18D H18D 122.1 . . ?
C58D C57D C56D 120(2) . . ?
C58D C57D H57D 120.0 . . ?
C56D C57D H57D 120.0 . . ?
C75D C76D C77D 123(2) . . ?
C75D C76D H76D 118.6 . . ?
C77D C76D H76D 118.6 . . ?
C62 C64 C61D 115.1(16) . . ?
C62 C64 H64A 108.5 . . ?
C61D C64 H64A 108.5 . . ?
C62 C64 H64B 108.5 . . ?
C61D C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
C49I C44I C45I 122(2) . . ?
C49I C44I N43I 107.3(19) . . ?
C45I C44I N43I 130(2) . . ?
C14I C15I C16I 116(2) . . ?
C14I C15I H15I 121.9 . . ?
C16I C15I H15I 121.9 . . ?
C47D C48D C49D 118(2) . . ?
C47D C48D H48D 120.8 . . ?
C49D C48D H48D 120.8 . . ?
C58I C57I C56I 123(2) . . ?
C58I C57I H57I 118.4 . . ?
C56I C57I H57I 118.4 . . ?
C17I C18I C19I 117(2) . . ?
C17I C18I H18I 121.4 . . ?
C19I C18I H18I 121.4 . . ?
C44D C45D C46D 117(2) . . ?
C44D C45D H45D 121.6 . . ?
C46D C45D H45D 121.6 . . ?
C26I C25I C24I 118(2) . . ?
C26I C25I H25I 120.8 . . ?
C24I C25I H25I 120.8 . . ?
C71D C72D N73D 112.0(19) . . ?
C71D C72D H72D 124.0 . . ?
N73D C72D H72D 124.0 . . ?
N13D C14D C15D 130(2) . . ?
N13D C14D C19D 108.6(18) . . ?
C15D C14D C19D 121(2) . . ?
C84I C85I C86I 120(2) . . ?
C84I C85I H85I 120.1 . . ?
C86I C85I H85I 120.1 . . ?
C84I N83I C82I 113.6(19) . . ?
C84I N83I H83I 123.2 . . ?
C82I N83I H83I 123.2 . . ?
C18I C17I C16I 124(2) . . ?
C18I C17I H17I 118.2 . . ?
C16I C17I H17I 118.2 . . ?
C18D C17D C16D 121(2) . . ?
C18D C17D H17D 119.7 . . ?
C16D C17D H17D 119.7 . . ?
C71I C79I C78I 137(2) . . ?
C71I C79I C74I 105.9(19) . . ?
C78I C79I C74I 118(2) . . ?
N43I C42I C41I 111.6(19) . . ?
N43I C42I H42I 124.2 . . ?
C41I C42I H42I 124.2 . . ?
C21I C22I N23I 105.8(18) . . ?
C21I C22I H22I 127.1 . . ?
N23I C22I H22I 127.1 . . ?
C85I C86I C87I 120(2) . . ?
C85I C86I H86I 120.1 . . ?
C87I C86I H86I 120.1 . . ?
N83I C82I C81I 105.0(19) . . ?
N83I C82I H82I 127.5 . . ?
C81I C82I H82I 127.5 . . ?
C77I C78I C79I 124(2) . . ?
C77I C78I H78I 118.2 . . ?
C79I C78I H78I 118.2 . . ?
C76I C75I C74I 117(2) . . ?
C76I C75I H75I 121.7 . . ?
C74I C75I H75I 121.7 . . ?
C44I C45I C46I 117(2) . . ?
C44I C45I H45I 121.6 . . ?
C46I C45I H45I 121.6 . . ?
C28D C27D C26D 123(2) . . ?
C28D C27D H27D 118.7 . . ?
C26D C27D H27D 118.7 . . ?
C35I C36I C37I 120.9(18) . . ?
C35I C36I H36I 119.5 . . ?
C37I C36I H36I 119.5 . . ?
C59I C58I C57I 118(2) . . ?
C59I C58I H58I 121.0 . . ?
C57I C58I H58I 121.0 . . ?
C37D C38D C39D 123(2) . . ?
C37D C38D H38D 118.6 . . ?
C39D C38D H38D 118.6 . . ?
C75I C76I C77I 125(2) . . ?
C75I C76I H76I 117.7 . . ?
C77I C76I H76I 117.7 . . ?
C38D C37D C36D 121(2) . . ?
C38D C37D H37D 119.4 . . ?
C36D C37D H37D 119.4 . . ?
N43D C42D C41D 109(2) . . ?
N43D C42D H42D 125.3 . . ?
C41D C42D H42D 125.3 . . ?
C88I C87I C86I 120(2) . . ?
C88I C87I H87I 119.8 . . ?
C86I C87I H87I 119.8 . . ?
C15D C16D C17D 120(2) . . ?
C15D C16D H16D 120.2 . . ?
C17D C16D H16D 120.2 . . ?
C37D C36D C35D 120(2) . . ?
C37D C36D H36D 119.9 . . ?
C35D C36D H36D 119.9 . . ?
C47I C46I C45I 120(2) . . ?
C47I C46I H46I 120.1 . . ?
C45I C46I H46I 120.1 . . ?
C89D C88D C87D 117(2) . . ?
C89D C88D H88D 121.6 . . ?
C87D C88D H88D 121.6 . . ?
C68D C67D C66D 122(2) . . ?
C68D C67D H67D 119.0 . . ?
C66D C67D H67D 119.0 . . ?
C47I C48I C49I 121(3) . . ?
C47I C48I H48I 119.7 . . ?
C49I C48I H48I 119.7 . . ?
C17I C16I C15I 120(2) . . ?
C17I C16I H16I 120.1 . . ?
C15I C16I H16I 120.1 . . ?
N73I C74I C75I 132(2) . . ?
N73I C74I C79I 106.8(17) . . ?
C75I C74I C79I 121(2) . . ?
C34D C35D C36D 119(2) . . ?
C34D C35D H35D 120.4 . . ?
C36D C35D H35D 120.4 . . ?
C25D C26D C27D 121(2) . . ?
C25D C26D H26D 119.3 . . ?
C27D C26D H26D 119.3 . . ?
C48I C47I C46I 121(3) . . ?
C48I C47I H47I 119.3 . . ?
C46I C47I H47I 119.3 . . ?
C55I C56I C57I 117(2) . . ?
C55I C56I H56I 121.3 . . ?
C57I C56I H56I 121.3 . . ?
C46D C47D C48D 123(3) . . ?
C46D C47D H47D 118.5 . . ?
C48D C47D H47D 118.5 . . ?
C78I C77I C76I 116(3) . . ?
C78I C77I H77I 121.8 . . ?
C76I C77I H77I 121.8 . . ?
H37A O37S H37B 101.5 . . ?
C47D C46D C45D 120(2) . . ?
C47D C46D H46D 120.0 . . ?
C45D C46D H46D 120.0 . . ?
H10C O10 H10D 105.3 . . ?
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
Zr5 O4 2.074(11) . ?
Zr5 O2 2.097(11) . ?
Zr5 O3W 2.181(12) . ?
Zr5 O4H 2.215(11) . ?
Zr5 O2W 2.217(12) . ?
Zr5 O1H 2.218(11) . ?
Zr5 O79 2.248(11) . ?
Zr5 O88 2.257(12) . ?
Zr5 Zr6 3.475(2) . ?
Zr5 Zr4 3.511(2) . ?
Zr5 Zr1 3.534(2) . ?
Zr5 Zr2 3.536(2) . ?
Zr1 O2 2.061(11) . ?
Zr1 O1 2.069(10) . ?
Zr1 O8W 2.167(13) . ?
Zr1 O1W 2.197(13) . ?
Zr1 O2H 2.229(12) . ?
Zr1 O18 2.247(11) . ?
Zr1 O49 2.248(12) . ?
Zr1 O1H 2.258(11) . ?
Zr1 Zr4 3.488(2) . ?
Zr1 Zr6 3.501(2) . ?
Zr1 Zr3 3.532(2) . ?
Zr3 O3 2.073(11) . ?
Zr3 O1 2.084(11) . ?
Zr3 O7W 2.168(11) . ?
Zr3 O6W 2.200(12) . ?
Zr3 O2H 2.217(11) . ?
Zr3 O3H 2.239(11) . ?
Zr3 O68 2.272(12) . ?
Zr3 O59 2.348(11) . ?
Zr3 Zr4 3.492(2) . ?
Zr3 Zr2 3.523(2) . ?
Zr3 Zr6 3.528(2) . ?
Zr2 O4 2.068(12) . ?
Zr2 O3 2.071(11) . ?
Zr2 O5W 2.187(12) . ?
Zr2 O4W 2.194(12) . ?
Zr2 O3H 2.222(11) . ?
Zr2 O38 2.251(11) . ?
Zr2 O4H 2.258(11) . ?
Zr2 O29 2.261(12) . ?
Zr2 Zr4 3.487(2) . ?
Zr2 Zr6 3.522(2) . ?
Zr4 O3 2.060(10) . ?
Zr4 O2 2.065(12) . ?
Zr4 O19 2.182(11) . ?
Zr4 O58 2.183(11) . ?
Zr4 O28 2.211(12) . ?
Zr4 O89 2.222(12) . ?
Zr4 O4H 2.310(11) . ?
Zr4 O2H 2.321(11) . ?
Zr6 O4 2.057(11) . ?
Zr6 O1 2.066(11) . ?
Zr6 O69 2.181(11) . ?
Zr6 O39 2.202(12) . ?
Zr6 O78 2.226(13) . ?
Zr6 O48 2.235(12) . ?
Zr6 O1H 2.309(11) . ?
Zr6 O3H 2.352(12) . ?
Zr12 O5 2.073(12) . ?
Zr12 O6 2.074(11) . ?
Zr12 O119 2.189(12) . ?
Zr12 O128 2.194(12) . ?
Zr12 O168 2.211(13) . ?
Zr12 O159 2.216(12) . ?
Zr12 O5H 2.307(11) . ?
Zr12 O6H 2.328(12) . ?
Zr12 Zr9 3.499(2) . ?
Zr12 Zr8 3.501(2) . ?
Zr12 Zr11 3.509(2) . ?
Zr12 Zr7 3.511(2) . ?
Zr7 O7 2.048(12) . ?
Zr7 O6 2.073(11) . ?
Zr7 O10W 2.183(13) . ?
Zr7 O11W 2.186(13) . ?
Zr7 O7H 2.233(11) . ?
Zr7 O5H 2.240(11) . ?
Zr7 O178 2.252(11) . ?
Zr7 O169 2.267(12) . ?
Zr7 Zr10 3.487(2) . ?
Zr7 Zr11 3.522(2) . ?
Zr7 Zr9 3.528(2) . ?
Zr8 O5 2.072(11) . ?
Zr8 O8 2.083(11) . ?
Zr8 O14W 2.189(12) . ?
Zr8 O6H 2.207(11) . ?
Zr8 O15W 2.216(13) . ?
Zr8 O8H 2.236(11) . ?
Zr8 O158 2.256(12) . ?
Zr8 O189 2.261(11) . ?
Zr8 Zr10 3.519(2) . ?
Zr8 Zr11 3.521(2) . ?
Zr8 Zr9 3.530(2) . ?
Zr11 O8 2.045(12) . ?
Zr11 O6 2.074(11) . ?
Zr11 O13W 2.168(12) . ?
Zr11 O12W 2.184(13) . ?
Zr11 O6H 2.223(12) . ?
Zr11 O7H 2.230(12) . ?
Zr11 O138 2.251(11) . ?
Zr11 O129 2.279(11) . ?
Zr11 Zr10 3.496(2) . ?
Zr10 O7 2.055(12) . ?
Zr10 O8 2.079(11) . ?
Zr10 O188 2.182(13) . ?
Zr10 O179 2.201(12) . ?
Zr10 O148 2.209(12) . ?
Zr10 O139 2.218(12) . ?
Zr10 O7H 2.319(12) . ?
Zr10 O8H 2.346(11) . ?
Zr10 Zr9 3.527(2) . ?
Zr9 O5 2.071(11) . ?
Zr9 O7 2.099(12) . ?
Zr9 O16W 2.171(13) . ?
Zr9 O9W 2.194(12) . ?
Zr9 O8H 2.232(11) . ?
Zr9 O5H 2.238(11) . ?
Zr9 O149 2.251(12) . ?
Zr9 O118 2.263(11) . ?
O178 C171 1.266(19) . ?
O1H H1H 1.0000 . ?
O59 C51 1.243(19) . ?
O89 C81 1.27(2) . ?
O188 C181 1.19(2) . ?
O119 C111 1.26(2) . ?
O138 C131 1.24(2) . ?
O29 C21 1.29(2) . ?
O48 C41 1.26(2) . ?
O69 C61 1.23(2) . ?
O3H H3H 1.0000 . ?
O6W H6WA 0.8717 . ?
O6W H6WB 0.8549 . ?
O128 C121 1.30(2) . ?
O4H H4H 1.0000 . ?
O15W H15A 0.8600 . ?
O15W H15B 0.8644 . ?
O8H H8H 1.0000 . ?
O28 C21 1.21(2) . ?
O38 C31 1.26(2) . ?
O139 C131 1.24(2) . ?
O7W H7WA 0.8575 . ?
O7W H7WB 0.8736 . ?
O79 C71 1.294(19) . ?
O2H H2H 1.0000 . ?
O19 C11 1.21(2) . ?
O149 C141 1.29(2) . ?
O148 C141 1.23(2) . ?
O18 C11 1.27(2) . ?
O169 C161 1.23(2) . ?
O179 C171 1.24(2) . ?
O6H H6H 1.0000 . ?
O11W H11A 0.8418 . ?
O11W H11B 0.8402 . ?
O13W H13E 0.8716 . ?
O13W H13F 0.8845 . ?
O68 C61 1.26(2) . ?
O158 C151 1.26(2) . ?
O159 C151 1.28(2) . ?
O7H H7H 1.0000 . ?
O12W H12A 0.8622 . ?
O12W H12B 0.8537 . ?
O189 C181 1.31(2) . ?
O14W H14C 0.8629 . ?
O14W H14D 0.8707 . ?
O118 C111 1.27(2) . ?
O1W H1WA 0.8469 . ?
O1W H1WB 0.8458 . ?
O168 C161 1.27(2) . ?
O3W H3WA 0.8591 . ?
O3W H3WB 0.8483 . ?
O9W H9WA 0.8458 . ?
O9W H9WB 0.8430 . ?
O58 C51 1.26(2) . ?
O5W H5WA 0.8665 . ?
O5W H5WB 0.8672 . ?
O39 C31 1.23(2) . ?
O5H H5H 1.0000 . ?
O16W H16A 0.8592 . ?
O16W H16B 0.8747 . ?
O49 C41 1.25(2) . ?
O67S H67A 0.8738 . ?
O67S H67B 0.8771 . ?
O28S H28A 0.8667 . ?
O28S H28B 0.8716 . ?
O78 C71 1.28(2) . ?
O2W H2WA 0.8558 . ?
O2W H2WB 0.8515 . ?
O88 C81 1.25(2) . ?
O20S H20A 0.8563 . ?
O20S H20B 0.8662 . ?
O8W H8WA 0.8699 . ?
O8W H8WB 0.8384 . ?
O10W H10A 0.8458 . ?
O10W H10B 0.8542 . ?
O4W H4WA 0.8813 . ?
O4W H4WB 0.8592 . ?
N113 C112 1.51(2) . ?
N113 H11C 0.9100 . ?
N113 H11D 0.9100 . ?
N113 H11E 0.9100 . ?
O129 C121 1.23(2) . ?
O38S H38A 0.8728 . ?
O38S H38B 0.8646 . ?
O21S H21A 0.8879 . ?
O21S H21B 0.8626 . ?
C22 N23 1.48(2) . ?
C22 C21 1.52(2) . ?
C22 C24 1.54(2) . ?
C22 H22 1.0000 . ?
C51 C52 1.57(2) . ?
N183 C182 1.50(2) . ?
N183 H18A 0.9100 . ?
N183 H18B 0.9100 . ?
N183 H18C 0.9100 . ?
O57S H57A 0.8554 . ?
O57S H57B 0.8499 . ?
N73D C72D 1.38(2) . ?
N73D C74D 1.39(2) . ?
N73D H73D 0.8800 . ?
C181 C182 1.56(2) . ?
O41S H41A 0.8735 . ?
O41S H41B 0.8695 . ?
N63 C62 1.49(2) . ?
N63 H63A 0.9100 . ?
N63 H63B 0.9100 . ?
N63 H63C 0.9100 . ?
C41 C42 1.51(2) . ?
C161 C162 1.52(2) . ?
O62S H62A 0.8571 . ?
O62S H62B 0.8495 . ?
N63I C62I 1.32(2) . ?
N63I C64I 1.45(2) . ?
N63I H63I 0.8800 . ?
O17S H17G 0.8697 . ?
O17S H17H 0.8623 . ?
C81D C82D 1.38(3) . ?
C81D C89D 1.41(2) . ?
C81D C84 1.48(2) . ?
O36S H36A 0.8470 . ?
O36S H36B 0.8585 . ?
O15S H15J 0.8718 . ?
O15S H15K 0.8531 . ?
N23 H23A 0.9100 . ?
N23 H23B 0.9100 . ?
N23 H23C 0.9100 . ?
C44 C41D 1.50(3) . ?
C44 C42 1.56(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N133 C132 1.51(2) . ?
N133 H13G 0.9100 . ?
N133 H13H 0.9100 . ?
N133 H13I 0.9100 . ?
C171 C172 1.49(2) . ?
N83 C82 1.51(2) . ?
N83 H83A 0.9100 . ?
N83 H83B 0.9100 . ?
N83 H83C 0.9100 . ?
C151 C152 1.52(2) . ?
C82 C84 1.49(2) . ?
C82 C81 1.52(2) . ?
C82 H82 1.0000 . ?
N163 C162 1.46(2) . ?
N163 H16C 0.9100 . ?
N163 H16E 0.9100 . ?
N163 H16F 0.9100 . ?
C61 C62 1.53(2) . ?
C71 C72 1.47(2) . ?
N13 C12 1.49(2) . ?
N13 H13A 0.9100 . ?
N13 H13B 0.9100 . ?
N13 H13C 0.9100 . ?
N153 C152 1.48(2) . ?
N153 H15C 0.9100 . ?
N153 H15E 0.9100 . ?
N153 H15F 0.9100 . ?
C31 C32 1.52(2) . ?
C29D C28D 1.39(2) . ?
C29D C24D 1.41(2) . ?
C29D C21D 1.46(3) . ?
C152 C154 1.55(2) . ?
C152 H152 1.0000 . ?
N33I C34I 1.35(2) . ?
N33I C32I 1.37(2) . ?
N33I H33I 0.8800 . ?
N73 C72 1.49(2) . ?
N73 H73A 0.9100 . ?
N73 H73B 0.9100 . ?
N73 H73C 0.9100 . ?
C71D C72D 1.33(3) . ?
C71D C79D 1.46(3) . ?
C71D C74 1.51(3) . ?
C54I N53I 1.36(3) . ?
C54I C59I 1.41(3) . ?
C54I C55I 1.42(3) . ?
C11 C12 1.55(2) . ?
C122 N123 1.51(2) . ?
C122 C124 1.53(3) . ?
C122 C121 1.56(3) . ?
C122 H122 1.0000 . ?
N43I C42I 1.40(2) . ?
N43I C44I 1.41(3) . ?
N43I H43I 0.8800 . ?
C141 C142 1.51(3) . ?
N53 C52 1.45(2) . ?
N53 H53A 0.9100 . ?
N53 H53B 0.9100 . ?
N53 H53C 0.9100 . ?
N173 C172 1.49(2) . ?
N173 H17A 0.9100 . ?
N173 H17B 0.9100 . ?
N173 H17C 0.9100 . ?
C42 N43 1.48(2) . ?
C42 H42 1.0000 . ?
N43 H43A 0.9100 . ?
N43 H43B 0.9100 . ?
N43 H43C 0.9100 . ?
C12 C14 1.51(2) . ?
C12 H12 1.0000 . ?
N63D C62D 1.37(2) . ?
N63D C64D 1.38(2) . ?
N63D H63D 0.8800 . ?
N23D C24D 1.36(2) . ?
N23D C22D 1.36(2) . ?
N23D H23D 0.8800 . ?
N33 C32 1.49(2) . ?
N33 H33A 0.9100 . ?
N33 H33B 0.9100 . ?
N33 H33C 0.9100 . ?
C29I C24I 1.37(3) . ?
C29I C21I 1.42(3) . ?
C29I C28I 1.42(3) . ?
C162 C164 1.53(2) . ?
C162 H162 1.0000 . ?
O10S O11S 1.48(6) . ?
N23I C24I 1.33(2) . ?
N23I C22I 1.40(2) . ?
N23I H23I 0.8800 . ?
N53D C54D 1.34(2) . ?
N53D C52D 1.42(2) . ?
N53D H53D 0.8800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C41I C42I 1.40(3) . ?
C41I C144 1.41(3) . ?
C41I C49I 1.49(3) . ?
C111 C112 1.52(2) . ?
C51D C52D 1.33(3) . ?
C51D C59D 1.46(3) . ?
C51D C54 1.47(2) . ?
C62 C64 1.50(2) . ?
C62 H62 1.0000 . ?
C31I C32I 1.40(3) . ?
C31I C39I 1.45(2) . ?
C31I C134 1.49(2) . ?
C112 C114 1.56(2) . ?
C112 H112 1.0000 . ?
O22S H22A 0.8758 . ?
O22S H22B 0.8579 . ?
N123 H12C 0.9100 . ?
N123 H12E 0.9100 . ?
N123 H12F 0.9100 . ?
C52D H52D 0.9500 . ?
C59D C58D 1.38(3) . ?
C59D C54D 1.45(3) . ?
N33D C32D 1.35(2) . ?
N33D C34D 1.36(3) . ?
N33D H33D 0.8800 . ?
O40S H40A 0.8556 . ?
O40S H40B 0.8736 . ?
C131 C132 1.55(2) . ?
C89I C88I 1.38(3) . ?
C89I C81I 1.40(3) . ?
C89I C84I 1.47(3) . ?
C132 C134 1.54(2) . ?
C132 H132 1.0000 . ?
C64D C69D 1.40(2) . ?
C64D C65D 1.42(3) . ?
N83D C82D 1.37(2) . ?
N83D C84D 1.40(3) . ?
N83D H83D 0.8800 . ?
C62I C61I 1.33(3) . ?
C62I H62I 0.9500 . ?
N143 C142 1.47(2) . ?
N143 H14E 0.9100 . ?
N143 H14F 0.9100 . ?
N143 H14G 0.9100 . ?
C182 C184 1.51(2) . ?
C182 H182 1.0000 . ?
C28D C27D 1.36(3) . ?
C28D H28D 0.9500 . ?
C54 C52 1.54(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C84D C89D 1.38(3) . ?
C84D C85D 1.41(3) . ?
C55D C56D 1.36(3) . ?
C55D C54D 1.39(3) . ?
C55D H55D 0.9500 . ?
C24 C21D 1.49(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N73I C74I 1.35(3) . ?
N73I C72I 1.37(2) . ?
N73I H73I 0.8800 . ?
C24I C25I 1.44(3) . ?
C58D C57D 1.36(3) . ?
C58D H58D 0.9500 . ?
C34 C31D 1.49(2) . ?
C34 C32 1.54(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C124 C21I 1.55(3) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C27I C26I 1.36(3) . ?
C27I C28I 1.40(3) . ?
C27I H27I 0.9500 . ?
N13D C12D 1.35(2) . ?
N13D C14D 1.37(3) . ?
N13D H13D 0.8800 . ?
N53I C52I 1.38(3) . ?
N53I H53I 0.8800 . ?
C154 C51I 1.47(3) . ?
C154 H15G 0.9900 . ?
C154 H15H 0.9900 . ?
C72 C74 1.52(2) . ?
C72 H72 1.0000 . ?
C52I C51I 1.44(3) . ?
C52I H52I 0.9500 . ?
O55S H55A 0.8632 . ?
O55S H55B 0.8571 . ?
C39D C38D 1.39(3) . ?
C39D C31D 1.44(3) . ?
C39D C34D 1.49(3) . ?
C172 C174 1.55(2) . ?
C172 H172 1.0000 . ?
C114 C11I 1.48(2) . ?
C114 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C86D C85D 1.32(3) . ?
C86D C87D 1.38(3) . ?
C86D H86D 0.9500 . ?
C21I C22I 1.34(2) . ?
C34I C35I 1.39(2) . ?
C34I C39I 1.43(2) . ?
C81I C82I 1.41(3) . ?
C81I C184 1.52(2) . ?
C142 C144 1.54(2) . ?
C142 H142 1.0000 . ?
C32 H32 1.0000 . ?
C14 C11D 1.49(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C51I C59I 1.48(3) . ?
C15D C14D 1.38(3) . ?
C15D C16D 1.39(3) . ?
C15D H15D 0.9500 . ?
C65D C66D 1.36(3) . ?
C65D H65D 0.9500 . ?
C52 H52 1.0000 . ?
C69D C68D 1.37(3) . ?
C69D C61D 1.43(2) . ?
C79D C78D 1.39(2) . ?
C79D C74D 1.40(2) . ?
C12I N13I 1.36(2) . ?
C12I C11I 1.37(3) . ?
C12I H12I 0.9500 . ?
C21D C22D 1.37(2) . ?
N43D C42D 1.34(3) . ?
N43D C44D 1.40(3) . ?
N43D H43D 0.8800 . ?
C32I H32I 0.9500 . ?
C14I C15I 1.37(3) . ?
C14I N13I 1.38(3) . ?
C14I C19I 1.39(3) . ?
C32D C31D 1.38(3) . ?
C32D H32D 0.9500 . ?
C71I C79I 1.37(3) . ?
C71I C72I 1.38(3) . ?
C71I C174 1.55(2) . ?
O42S H42A 0.8720 . ?
O42S H42B 0.8719 . ?
C164 C61I 1.53(2) . ?
C164 H16G 0.9900 . ?
C164 H16H 0.9900 . ?
C144 H14H 0.9900 . ?
C144 H14I 0.9900 . ?
C134 H13J 0.9900 . ?
C134 H13K 0.9900 . ?
C22D H22D 0.9500 . ?
C61I C69I 1.43(3) . ?
C59I C58I 1.36(3) . ?
C61D C62D 1.35(2) . ?
C61D C64 1.54(2) . ?
C37I C38I 1.38(3) . ?
C37I C36I 1.43(3) . ?
C37I H37I 0.9500 . ?
C89D C88D 1.40(3) . ?
O54S H54C 0.8583 . ?
O54S H54D 0.8443 . ?
C64I C65I 1.37(3) . ?
C64I C69I 1.41(3) . ?
C184 H18E 0.9900 . ?
C184 H18F 0.9900 . ?
N13I H13L 0.8800 . ?
C19D C18D 1.37(3) . ?
C19D C14D 1.41(2) . ?
C19D C11D 1.46(3) . ?
C88I C87I 1.37(3) . ?
C88I H88I 0.9500 . ?
C11D C12D 1.36(3) . ?
C68I C67I 1.39(3) . ?
C68I C69I 1.44(3) . ?
C68I H68I 0.9500 . ?
C24D C25D 1.44(3) . ?
O23S H23E 0.8666 . ?
O23S H23F 0.8548 . ?
C62D H62D 0.9500 . ?
C41D C42D 1.38(3) . ?
C41D C49D 1.41(3) . ?
C11I C19I 1.42(3) . ?
C78D C77D 1.42(3) . ?
C78D H78D 0.9500 . ?
C174 H17E 0.9900 . ?
C174 H17F 0.9900 . ?
C55I C56I 1.34(3) . ?
C55I H55I 0.9500 . ?
C49D C44D 1.38(3) . ?
C49D C48D 1.40(3) . ?
C34D C35D 1.40(3) . ?
C12D H12D 0.9500 . ?
C49I C44I 1.37(3) . ?
C49I C48I 1.41(3) . ?
C39I C38I 1.39(2) . ?
C75D C76D 1.31(3) . ?
C75D C74D 1.42(2) . ?
C75D H75D 0.9500 . ?
C66D C67D 1.43(3) . ?
C66D H66D 0.9500 . ?
C44D C45D 1.37(3) . ?
C82D H82D 0.9500 . ?
C26I C25I 1.28(3) . ?
C26I H26I 0.9500 . ?
C68D C67D 1.34(3) . ?
C68D H68D 0.9500 . ?
C87D C88D 1.44(2) . ?
C87D H87D 0.9500 . ?
C28I H28I 0.9500 . ?
C84I C85I 1.36(3) . ?
C84I N83I 1.37(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C77D C76D 1.39(3) . ?
C77D H77D 0.9500 . ?
C35I C36I 1.38(3) . ?
C35I H35I 0.9500 . ?
C72I H72I 0.9500 . ?
C56D C57D 1.40(3) . ?
C56D H56D 0.9500 . ?
C67I C66I 1.45(3) . ?
C67I H67I 0.9500 . ?
C19I C18I 1.44(3) . ?
C38I H38I 0.9500 . ?
C25D C26D 1.33(3) . ?
C25D H25D 0.9500 . ?
C65I C66I 1.34(3) . ?
C65I H65I 0.9500 . ?
C66I H66I 0.9500 . ?
C85D H85D 0.9500 . ?
C18D C17D 1.45(3) . ?
C18D H18D 0.9500 . ?
C57D H57D 0.9500 . ?
C76D H76D 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C44I C45I 1.37(3) . ?
C15I C16I 1.42(3) . ?
C15I H15I 0.9500 . ?
C48D C47D 1.37(3) . ?
C48D H48D 0.9500 . ?
C57I C58I 1.36(3) . ?
C57I C56I 1.41(3) . ?
C57I H57I 0.9500 . ?
C18I C17I 1.38(3) . ?
C18I H18I 0.9500 . ?
C45D C46D 1.39(4) . ?
C45D H45D 0.9500 . ?
C25I H25I 0.9500 . ?
C72D H72D 0.9500 . ?
C85I C86I 1.38(3) . ?
C85I H85I 0.9500 . ?
N83I C82I 1.38(3) . ?
N83I H83I 0.8800 . ?
C17I C16I 1.38(3) . ?
C17I H17I 0.9500 . ?
C17D C16D 1.45(3) . ?
C17D H17D 0.9500 . ?
C79I C78I 1.41(3) . ?
C79I C74I 1.45(3) . ?
C42I H42I 0.9500 . ?
C22I H22I 0.9500 . ?
C86I C87I 1.42(3) . ?
C86I H86I 0.9500 . ?
C82I H82I 0.9500 . ?
C78I C77I 1.33(3) . ?
C78I H78I 0.9500 . ?
C75I C76I 1.34(4) . ?
C75I C74I 1.42(3) . ?
C75I H75I 0.9500 . ?
C45I C46I 1.44(4) . ?
C45I H45I 0.9500 . ?
C27D C26D 1.40(3) . ?
C27D H27D 0.9500 . ?
C36I H36I 0.9500 . ?
C58I H58I 0.9500 . ?
C38D C37D 1.35(3) . ?
C38D H38D 0.9500 . ?
C76I C77I 1.48(4) . ?
C76I H76I 0.9500 . ?
C37D C36D 1.40(3) . ?
C37D H37D 0.9500 . ?
C42D H42D 0.9500 . ?
C87I H87I 0.9500 . ?
C16D H16D 0.9500 . ?
C36D C35D 1.42(3) . ?
C36D H36D 0.9500 . ?
C46I C47I 1.37(4) . ?
C46I H46I 0.9500 . ?
C88D H88D 0.9500 . ?
C67D H67D 0.9500 . ?
C48I C47I 1.32(3) . ?
C48I H48I 0.9500 . ?
C16I H16I 0.9500 . ?
C35D H35D 0.9500 . ?
C26D H26D 0.9500 . ?
C47I H47I 0.9500 . ?
O25S O16 0.83(6) . ?
C56I H56I 0.9500 . ?
C47D C46D 1.36(4) . ?
C47D H47D 0.9500 . ?
C77I H77I 0.9500 . ?
O37S H37A 0.8774 . ?
O37S H37B 0.8582 . ?
C46D H46D 0.9500 . ?
O10 H10C 0.8626 . ?
O10 H10D 0.8683 . ?
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
O1H H1H O42S 1.00 1.73 2.726(19) 173.5 . yes
O3H H3H Cl17 1.00 2.40 3.379(14) 165.5 . yes
O6W H6WA Cl16 0.87 2.19 3.039(12) 165.3 . yes
O6W H6WB Cl20 0.85 2.20 3.057(13) 175.4 . yes
O4H H4H O20S 1.00 1.70 2.693(16) 172.6 . yes
O15W H15A Cl13 0.86 2.17 3.016(13) 169.7 1_666 yes
O15W H15B Cl8 0.86 2.48 3.336(13) 173.6 1_666 yes
O8H H8H Cl8 1.00 2.14 3.120(13) 168.0 1_666 yes
O7W H7WA O62S 0.86 1.79 2.645(18) 174.8 . yes
O7W H7WB Cl22 0.87 2.25 3.124(12) 176.2 . yes
O2H H2H O57S 1.00 1.65 2.650(17) 178.6 . yes
O6H H6H O10 1.00 1.87 2.868(18) 178.2 . yes
O11W H11A O67S 0.84 1.76 2.597(18) 175.5 . yes
O11W H11B Cl23 0.84 2.25 3.066(13) 165.2 . yes
O13W H13E O36S 0.87 1.79 2.653(18) 173.7 . yes
O13W H13F Cl18 0.88 2.24 3.128(13) 177.8 . yes
O7H H7H O38S 1.00 1.74 2.735(17) 175.8 . yes
O12W H12A Cl20 0.86 2.17 3.028(13) 172.2 . yes
O12W H12B Cl24 0.85 2.24 3.089(14) 173.3 . yes
O14W H14C O60S 0.86 1.81 2.670(18) 173.3 1_655 yes
O14W H14D Cl2 0.87 2.20 3.069(14) 171.7 1_655 yes
O1W H1WA O54S 0.85 1.83 2.66(2) 170.6 . yes
O1W H1WB O41S 0.85 1.90 2.734(17) 168.9 . yes
O3W H3WA Cl14 0.86 2.15 2.998(12) 171.6 . yes
O3W H3WB Cl11 0.85 2.24 3.081(12) 170.7 . yes
O9W H9WA O7S 0.85 1.89 2.724(19) 167.7 1_666 yes
O9W H9WB Cl7 0.84 2.17 3.007(13) 171.8 1_666 yes
O5W H5WA O32S 0.87 1.83 2.67(3) 164.9 . yes
O5W H5WB O28S 0.87 1.89 2.754(17) 172.6 . yes
O5H H5H O7S 1.00 1.82 2.784(18) 160.3 1_666 yes
O16W H16A O5S 0.86 1.85 2.689(17) 166.1 1_666 yes
O16W H16B Cl8 0.87 2.29 3.158(13) 172.7 1_666 yes
O67S H67A O65S 0.87 1.88 2.713(18) 159.6 . yes
O67S H67B Cl24 0.88 2.18 3.048(13) 172.7 . yes
O28S H28A O29S 0.87 1.90 2.73(2) 160.0 . yes
O28S H28B O26S 0.87 1.92 2.76(2) 160.7 . yes
O2W H2WA O15S 0.86 1.95 2.781(19) 164.8 . yes
O2W H2WB O17S 0.85 1.99 2.826(19) 167.3 . yes
O20S H20A Cl11 0.86 2.25 3.096(14) 171.9 . yes
O20S H20B Cl12 0.87 2.29 3.150(13) 173.0 . yes
O8W H8WA O58S 0.87 1.82 2.683(18) 169.2 . yes
O8W H8WB O55S 0.84 1.94 2.78(2) 173.5 . yes
O10W H10A O9S 0.85 1.89 2.73(2) 170.7 1_666 yes
O10W H10B O8S 0.85 1.85 2.687(19) 166.2 1_666 yes
O4W H4WA O21S 0.88 1.81 2.685(18) 169.7 . yes
O4W H4WB O22S 0.86 1.99 2.84(2) 170.1 . yes
N113 H11C O5S 0.91 2.01 2.91(2) 168.6 1_666 yes
N113 H11D Cl11 0.91 2.64 3.186(15) 119.5 1_666 yes
N113 H11D Cl10 0.91 2.57 3.236(16) 130.7 1_666 yes
N113 H11E Cl14 0.91 2.38 3.190(15) 148.2 1_666 yes
O38S H38A Cl20 0.87 2.35 3.208(14) 165.9 . yes
O38S H38B Cl21 0.86 2.50 3.356(14) 172.6 . yes
O21S H21A Cl9 0.89 2.21 3.091(18) 173.3 . yes
O21S H21B O6S 0.86 2.04 2.78(2) 143.7 . yes
C22 H22 Cl12 1.00 2.79 3.691(18) 150.8 . yes
N183 H18A O60S 0.91 1.93 2.83(2) 176.2 1_655 yes
N183 H18B O13S 0.91 2.02 2.86(2) 151.7 1_656 yes
N183 H18C O43S 0.91 1.87 2.76(2) 165.7 1_656 yes
O57S H57A O62S 0.86 2.13 2.96(2) 164.7 . yes
O57S H57B Cl4 0.85 2.29 3.134(13) 170.4 . yes
N73D H73D Cl21 0.88 2.72 3.480(17) 145.2 1_554 yes
O41S H41A Cl5 0.87 2.25 3.097(17) 164.8 . yes
O41S H41B O44S 0.87 1.99 2.81(2) 157.6 . yes
N63 H63A Cl17 0.91 2.93 3.648(18) 136.9 . yes
N63 H63A O37S 0.91 2.13 2.91(3) 142.7 . yes
N63 H63B Cl22 0.91 2.83 3.491(18) 130.8 . yes
N63 H63B Cl20 0.91 2.68 3.273(16) 123.6 . yes
N63 H63C Cl24 0.91 2.34 3.180(16) 153.9 . yes
O62S H62A O64S 0.86 1.92 2.77(2) 171.5 . yes
O62S H62B Cl21 0.85 2.35 3.202(18) 175.7 . yes
N63I H63I Cl4 0.88 2.31 3.168(17) 165.3 1_665 yes
O17S H17G O11 0.87 2.39 3.25(3) 168.1 . yes
O17S H17H O14S 0.86 1.89 2.72(3) 160.4 . yes
O36S H36A O34S 0.85 1.81 2.58(3) 150.7 . yes
O36S H36B O10 0.86 2.25 3.06(2) 157.8 . yes
O15S H15J Cl10 0.87 2.32 3.177(15) 167.5 . yes
O15S H15K Cl6 0.85 2.46 3.304(17) 170.6 . yes
N23 H23A O21S 0.91 1.99 2.87(2) 161.1 . yes
N23 H23B O23S 0.91 1.96 2.73(2) 141.7 . yes
N23 H23C O28S 0.91 1.95 2.839(18) 165.2 . yes
N133 H13G Cl16 0.91 2.37 3.238(16) 158.8 . yes
N133 H13H Cl18 0.91 2.70 3.565(18) 159.1 . yes
N133 H13H O35 0.91 2.31 2.83(3) 116.6 . yes
N133 H13I Cl20 0.91 2.38 3.269(17) 167.0 . yes
N83 H83A Cl5 0.91 2.80 3.410(17) 125.9 . yes
N83 H83A O15S 0.91 2.08 2.90(2) 148.5 . yes
N83 H83B Cl7 0.91 2.40 3.233(15) 153.0 . yes
N83 H83C Cl11 0.91 2.24 3.131(16) 168.1 . yes
C82 H82 Cl5 1.00 2.76 3.466(19) 128.1 . yes
N163 H16C O69S 0.91 2.07 2.81(3) 136.7 . yes
N163 H16E O9S 0.91 2.06 2.86(2) 146.8 1_666 yes
N163 H16F O67S 0.91 1.94 2.817(19) 160.5 . yes
N13 H13A O41S 0.91 1.95 2.86(2) 177.5 . yes
N13 H13B O55S 0.91 2.06 2.95(3) 165.9 . yes
N13 H13C O30S 0.91 1.98 2.87(2) 165.2 1_455 yes
N153 H15C Cl2 0.91 2.46 3.360(19) 170.6 1_655 yes
N153 H15E Cl13 0.91 2.39 3.208(17) 149.9 1_666 yes
N153 H15F O70S 0.91 1.93 2.75(2) 149.5 1_655 yes
N73 H73A O19S 0.91 2.35 2.98(2) 125.9 . yes
N73 H73B O17S 0.91 2.14 3.02(2) 160.8 . yes
N73 H73C Cl14 0.91 2.26 3.131(17) 160.3 . yes
C122 H122 Cl1 1.00 2.59 3.58(2) 167.2 1_655 yes
N43I H43I O1S 0.88 2.09 2.94(3) 161.1 1_566 yes
N53 H53A Cl16 0.91 2.23 3.123(14) 167.6 . yes
N53 H53C Cl21 0.91 2.38 3.158(16) 143.3 . yes
N173 H17A Cl23 0.91 2.26 3.156(17) 168.9 . yes
N173 H17B O8S 0.91 1.99 2.89(2) 168.9 1_666 yes
N173 H17C O51S 0.91 2.07 2.866(19) 145.7 1_556 yes
N43 H43A O54S 0.91 1.92 2.79(2) 160.3 . yes
N43 H43B O49S 0.91 2.45 3.01(2) 119.9 . yes
N43 H43C O58S 0.91 1.97 2.87(2) 170.4 . yes
C12 H12 Cl4 1.00 2.64 3.554(19) 152.8 . yes
N23D H23D Cl1 0.88 2.37 3.215(17) 161.4 1_545 yes
N33 H33A O27S 0.91 2.28 3.13(4) 155.6 . yes
N33 H33B O22S 0.91 1.90 2.79(2) 164.2 . yes
N33 H33C Cl15 0.91 2.35 3.10(2) 139.4 . yes
N23I H23I Cl12 0.88 2.49 3.356(18) 166.5 1_665 yes
N53D H53D O19S 0.88 1.99 2.87(2) 172.2 1_556 yes
C62 H62 Cl22 1.00 2.84 3.478(19) 121.8 . yes
C112 H112 Cl10 1.00 2.76 3.327(18) 116.7 1_666 yes
O22S H22A Cl14 0.88 2.14 2.996(19) 165.5 . yes
O22S H22B Cl9 0.86 2.36 3.19(2) 162.2 . yes
N123 H12C Cl19 0.91 2.28 3.148(17) 159.4 . yes
N123 H12E Cl24 0.91 2.45 3.277(16) 151.2 . yes
N123 H12F O36S 0.91 2.03 2.89(2) 157.4 . yes
C52D H52D O63S 0.95 2.49 3.38(3) 155.8 . yes
O40S H40A O45S 0.86 1.91 2.70(3) 153.8 . yes
O40S H40B O11 0.87 2.19 2.96(3) 146.9 . yes
N143 H14E Cl7 0.91 2.40 3.265(18) 159.3 1_666 yes
N143 H14F O1A 0.91 1.84 2.74(2) 171.8 1_666 yes
N73I H73I Cl3 0.88 2.44 3.311(18) 170.3 1_556 yes
C124 H12H Cl24 0.99 2.75 3.585(19) 142.3 . yes
N13D H13D O26S 0.88 2.15 2.99(2) 159.4 1_455 yes
N53I H53I O65S 0.88 2.10 2.92(2) 154.6 1_655 yes
C52I H52I O59S 0.95 2.62 3.40(3) 139.6 1_655 yes
O55S H55A O9 0.86 2.13 2.97(4) 164.6 . yes
O55S H55B O56S 0.86 2.07 2.91(4) 166.2 . yes
C172 H172 N43I 1.00 2.66 3.53(3) 146.2 . yes
C142 H142 Cl8 1.00 2.93 3.67(2) 131.8 1_666 yes
C32 H32 Cl17 1.00 2.77 3.49(2) 129.1 . yes
C14 H14A Cl5 0.99 2.91 3.85(2) 159.0 . yes
O42S H42A O40S 0.87 2.08 2.93(2) 163.5 . yes
O42S H42B Cl3 0.87 2.38 3.242(16) 172.0 . yes
C134 H13J Cl18 0.99 2.96 3.77(2) 139.6 . yes
C22D H22D N23I 0.95 2.54 3.42(3) 153.7 1_445 yes
O54S H54C O9 0.86 2.17 3.02(3) 170.0 . yes
O54S H54D O45S 0.84 1.80 2.64(4) 178.8 . yes
N13I H13L O25S 0.88 2.52 3.36(3) 159.4 1_666 yes
N13I H13L O16 0.88 2.23 3.11(6) 177.8 1_666 yes
O23S H23E O49S 0.87 1.89 2.74(3) 164.9 1_545 yes
O23S H23F O4S 0.85 2.16 3.00(3) 167.5 . yes
C62D H62D Cl19 0.95 2.89 3.512(19) 124.1 . yes
C12D H12D Cl5 0.95 2.97 3.77(2) 143.0 . yes
C64 H64B Cl17 0.99 2.68 3.52(2) 142.1 . yes
C25I H25I O28 0.95 2.66 3.38(2) 132.9 1_665 yes
N83I H83I Cl6 0.88 2.81 3.54(2) 141.8 1_656 yes
N83I H83I O18S 0.88 2.51 3.10(3) 124.9 1_656 yes
C42I H42I Cl7 0.95 2.84 3.55(2) 132.4 1_666 yes
C22I H22I Cl19 0.95 2.77 3.53(2) 138.4 . yes
O37S H37A Cl17 0.88 2.13 3.00(2) 168.1 . yes
O37S H37B O35 0.86 2.27 3.12(3) 172.0 . yes
O10 H10C Cl2 0.86 1.95 2.809(18) 177.9 1_655 yes
O10 H10D Cl1 0.87 2.43 3.294(17) 176.2 1_655 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
Zr3 O59 C51 O58 -6(3) . . . . ?
Zr3 O59 C51 C52 169.9(11) . . . . ?
Zr4 O58 C51 O59 11(3) . . . . ?
Zr4 O58 C51 C52 -165.0(11) . . . . ?
Zr10 O188 C181 O189 11(3) . . . . ?
Zr10 O188 C181 C182 -169.2(12) . . . . ?
Zr8 O189 C181 O188 -4(3) . . . . ?
Zr8 O189 C181 C182 176.1(11) . . . . ?
Zr1 O49 C41 O48 -4(3) . . . . ?
Zr1 O49 C41 C42 -174.5(11) . . . . ?
Zr6 O48 C41 O49 -10(3) . . . . ?
Zr6 O48 C41 C42 160.5(12) . . . . ?
Zr7 O169 C161 O168 1(3) . . . . ?
Zr7 O169 C161 C162 -174.9(11) . . . . ?
Zr12 O168 C161 O169 8(3) . . . . ?
Zr12 O168 C161 C162 -175.9(11) . . . . ?
Zr10 O179 C171 O178 10(3) . . . . ?
Zr10 O179 C171 C172 -168.9(11) . . . . ?
Zr7 O178 C171 O179 0(3) . . . . ?
Zr7 O178 C171 C172 179.6(11) . . . . ?
Zr8 O158 C151 O159 -7(3) . . . . ?
Zr8 O158 C151 C152 178.0(11) . . . . ?
Zr12 O159 C151 O158 12(3) . . . . ?
Zr12 O159 C151 C152 -172.3(11) . . . . ?
Zr6 O69 C61 O68 5(3) . . . . ?
Zr6 O69 C61 C62 -172.8(10) . . . . ?
Zr3 O68 C61 O69 -3(3) . . . . ?
Zr3 O68 C61 C62 174.5(11) . . . . ?
Zr6 O78 C71 O79 19(3) . . . . ?
Zr6 O78 C71 C72 -161.6(12) . . . . ?
Zr5 O79 C71 O78 -10(3) . . . . ?
Zr5 O79 C71 C72 170.5(12) . . . . ?
Zr6 O39 C31 O38 -5(3) . . . . ?
Zr6 O39 C31 C32 179.1(11) . . . . ?
Zr2 O38 C31 O39 -2(3) . . . . ?
Zr2 O38 C31 C32 173.8(11) . . . . ?
O158 C151 C152 N153 3(2) . . . . ?
O159 C151 C152 N153 -172.8(16) . . . . ?
O158 C151 C152 C154 127.5(19) . . . . ?
O159 C151 C152 C154 -48(2) . . . . ?
Zr4 O19 C11 O18 -19(3) . . . . ?
Zr4 O19 C11 C12 158.2(11) . . . . ?
Zr1 O18 C11 O19 5(3) . . . . ?
Zr1 O18 C11 C12 -172.9(11) . . . . ?
Zr10 O148 C141 O149 -6(3) . . . . ?
Zr10 O148 C141 C142 -177.9(12) . . . . ?
Zr9 O149 C141 O148 -9(3) . . . . ?
Zr9 O149 C141 C142 163.6(12) . . . . ?
O49 C41 C42 N43 -11(2) . . . . ?
O48 C41 C42 N43 176.8(16) . . . . ?
O49 C41 C42 C44 107.7(18) . . . . ?
O48 C41 C42 C44 -64(2) . . . . ?
C41D C44 C42 N43 -55(2) . . . . ?
C41D C44 C42 C41 -173.6(16) . . . . ?
O19 C11 C12 N13 175.6(15) . . . . ?
O18 C11 C12 N13 -6(2) . . . . ?
O19 C11 C12 C14 -64(2) . . . . ?
O18 C11 C12 C14 114.4(18) . . . . ?
O169 C161 C162 N163 -9(2) . . . . ?
O168 C161 C162 N163 174.8(16) . . . . ?
O169 C161 C162 C164 117.8(18) . . . . ?
O168 C161 C162 C164 -59(2) . . . . ?
C82D C81D C84 C82 -27(3) . . . . ?
C89D C81D C84 C82 149.5(18) . . . . ?
N83 C82 C84 C81D -64(2) . . . . ?
C81 C82 C84 C81D 172.3(15) . . . . ?
Zr12 O119 C111 O118 -21(3) . . . . ?
Zr12 O119 C111 C112 154.6(11) . . . . ?
Zr9 O118 C111 O119 8(3) . . . . ?
Zr9 O118 C111 C112 -167.6(11) . . . . ?
O69 C61 C62 N63 -156.1(16) . . . . ?
O68 C61 C62 N63 26(2) . . . . ?
O69 C61 C62 C64 -28(2) . . . . ?
O68 C61 C62 C64 153.9(17) . . . . ?
O119 C111 C112 N113 174.0(15) . . . . ?
O118 C111 C112 N113 -10(2) . . . . ?
O119 C111 C112 C114 -66(2) . . . . ?
O118 C111 C112 C114 110.4(19) . . . . ?
C59D C51D C52D N53D -2(2) . . . . ?
C54 C51D C52D N53D 179.1(18) . . . . ?
C54D N53D C52D C51D 2(2) . . . . ?
C52D C51D C59D C58D 179(2) . . . . ?
C54 C51D C59D C58D -3(4) . . . . ?
C52D C51D C59D C54D 2(2) . . . . ?
C54 C51D C59D C54D -179.8(18) . . . . ?
Zr11 O138 C131 O139 -4(3) . . . . ?
Zr11 O138 C131 C132 177.3(11) . . . . ?
Zr10 O139 C131 O138 0(3) . . . . ?
Zr10 O139 C131 C132 179.7(11) . . . . ?
O138 C131 C132 N133 0(2) . . . . ?
O139 C131 C132 N133 -179.0(16) . . . . ?
O138 C131 C132 C134 121.9(18) . . . . ?
O139 C131 C132 C134 -57(2) . . . . ?
C62D N63D C64D C69D 3(2) . . . . ?
C62D N63D C64D C65D -173.3(19) . . . . ?
C64I N63I C62I C61I 3(2) . . . . ?
O188 C181 C182 N183 -178.3(17) . . . . ?
O189 C181 C182 N183 2(2) . . . . ?
O188 C181 C182 C184 -51(2) . . . . ?
O189 C181 C182 C184 128.6(17) . . . . ?
C24D C29D C28D C27D 1(3) . . . . ?
C21D C29D C28D C27D 177(2) . . . . ?
C52D C51D C54 C52 113(2) . . . . ?
C59D C51D C54 C52 -65(3) . . . . ?
C82D N83D C84D C89D 2(2) . . . . ?
C82D N83D C84D C85D -179(2) . . . . ?
N23 C22 C24 C21D -57(2) . . . . ?
C21 C22 C24 C21D 178.6(15) . . . . ?
C22I N23I C24I C29I -4(2) . . . . ?
C22I N23I C24I C25I 177(2) . . . . ?
C21I C29I C24I N23I 4(2) . . . . ?
C28I C29I C24I N23I -179.1(19) . . . . ?
C21I C29I C24I C25I -176.8(17) . . . . ?
C28I C29I C24I C25I 0(3) . . . . ?
C54D C59D C58D C57D 0(3) . . . . ?
C51D C59D C58D C57D -177(2) . . . . ?
N123 C122 C124 C21I -72(2) . . . . ?
C121 C122 C124 C21I 167.4(15) . . . . ?
C59I C54I N53I C52I 4(2) . . . . ?
C55I C54I N53I C52I -176(2) . . . . ?
N153 C152 C154 C51I -61(2) . . . . ?
C151 C152 C154 C51I 175.4(16) . . . . ?
O78 C71 C72 N73 -176.7(16) . . . . ?
O79 C71 C72 N73 2(2) . . . . ?
O78 C71 C72 C74 -51(2) . . . . ?
O79 C71 C72 C74 128.1(18) . . . . ?
C54I N53I C52I C51I -3(2) . . . . ?
O179 C171 C172 N173 175.1(15) . . . . ?
O178 C171 C172 N173 -4(2) . . . . ?
O179 C171 C172 C174 -63(2) . . . . ?
O178 C171 C172 C174 117.8(18) . . . . ?
N113 C112 C114 C11I -54(2) . . . . ?
C111 C112 C114 C11I -174.2(16) . . . . ?
C24I C29I C21I C22I -3(2) . . . . ?
C28I C29I C21I C22I -179(2) . . . . ?
C24I C29I C21I C124 177.0(16) . . . . ?
C28I C29I C21I C124 1(3) . . . . ?
C122 C124 C21I C22I 2(3) . . . . ?
C122 C124 C21I C29I -177.5(17) . . . . ?
C32I N33I C34I C35I 179(2) . . . . ?
C32I N33I C34I C39I 0(2) . . . . ?
C88I C89I C81I C82I -179(2) . . . . ?
C84I C89I C81I C82I -1(2) . . . . ?
C88I C89I C81I C184 6(4) . . . . ?
C84I C89I C81I C184 -176.3(18) . . . . ?
O148 C141 C142 N143 -164.4(17) . . . . ?
O149 C141 C142 N143 22(2) . . . . ?
O148 C141 C142 C144 -35(3) . . . . ?
O149 C141 C142 C144 151.3(16) . . . . ?
Zr5 O88 C81 O89 -5(3) . . . . ?
Zr5 O88 C81 C82 173.7(11) . . . . ?
Zr4 O89 C81 O88 11(3) . . . . ?
Zr4 O89 C81 C82 -167.2(11) . . . . ?
C84 C82 C81 O88 146.6(17) . . . . ?
N83 C82 C81 O88 21(2) . . . . ?
C84 C82 C81 O89 -35(2) . . . . ?
N83 C82 C81 O89 -159.8(15) . . . . ?
O39 C31 C32 N33 -177.8(16) . . . . ?
O38 C31 C32 N33 5(2) . . . . ?
O39 C31 C32 C34 -53(2) . . . . ?
O38 C31 C32 C34 129.8(18) . . . . ?
C31D C34 C32 N33 -67(2) . . . . ?
C31D C34 C32 C31 168.8(16) . . . . ?
Zr4 O28 C21 O29 -9(3) . . . . ?
Zr4 O28 C21 C22 170.2(11) . . . . ?
Zr2 O29 C21 O28 0(3) . . . . ?
Zr2 O29 C21 C22 -179.1(11) . . . . ?
N23 C22 C21 O28 168.1(16) . . . . ?
C24 C22 C21 O28 -69(2) . . . . ?
N23 C22 C21 O29 -13(2) . . . . ?
C24 C22 C21 O29 110.5(18) . . . . ?
N13 C12 C14 C11D -63(2) . . . . ?
C11 C12 C14 C11D 177.6(16) . . . . ?
N53I C52I C51I C154 179.6(19) . . . . ?
N53I C52I C51I C59I 1(2) . . . . ?
C152 C154 C51I C52I 102(2) . . . . ?
C152 C154 C51I C59I -80(3) . . . . ?
N63D C64D C65D C66D 177(2) . . . . ?
C69D C64D C65D C66D 1(3) . . . . ?
C51D C54 C52 N53 -58(2) . . . . ?
C51D C54 C52 C51 177.0(17) . . . . ?
O59 C51 C52 N53 -6(2) . . . . ?
O58 C51 C52 N53 171.1(14) . . . . ?
O59 C51 C52 C54 118.4(17) . . . . ?
O58 C51 C52 C54 -65(2) . . . . ?
N63D C64D C69D C68D -177.4(17) . . . . ?
C65D C64D C69D C68D -1(3) . . . . ?
N63D C64D C69D C61D -2(2) . . . . ?
C65D C64D C69D C61D 174.5(17) . . . . ?
C72D C71D C79D C78D 178(2) . . . . ?
C74 C71D C79D C78D -3(3) . . . . ?
C72D C71D C79D C74D 2(2) . . . . ?
C74 C71D C79D C74D -179.3(17) . . . . ?
C28D C29D C21D C22D -178(2) . . . . ?
C24D C29D C21D C22D -1(2) . . . . ?
C28D C29D C21D C24 1(3) . . . . ?
C24D C29D C21D C24 178.2(16) . . . . ?
C22 C24 C21D C22D -84(2) . . . . ?
C22 C24 C21D C29D 97(2) . . . . ?
C34I N33I C32I C31I 1(2) . . . . ?
C39I C31I C32I N33I 0(2) . . . . ?
C134 C31I C32I N33I -179.8(18) . . . . ?
C34D N33D C32D C31D 4(3) . . . . ?
N163 C162 C164 C61I -61(2) . . . . ?
C161 C162 C164 C61I 174.0(16) . . . . ?
C42I C41I C144 C142 18(3) . . . . ?
C49I C41I C144 C142 -157.7(19) . . . . ?
N143 C142 C144 C41I 52(3) . . . . ?
C141 C142 C144 C41I -77(2) . . . . ?
C32I C31I C134 C132 103(2) . . . . ?
C39I C31I C134 C132 -76(3) . . . . ?
N133 C132 C134 C31I -50(2) . . . . ?
C131 C132 C134 C31I -169.5(15) . . . . ?
C24D N23D C22D C21D 1(2) . . . . ?
C29D C21D C22D N23D 0(2) . . . . ?
C24 C21D C22D N23D -179.5(18) . . . . ?
N63I C62I C61I C69I -2(2) . . . . ?
N63I C62I C61I C164 175.1(18) . . . . ?
C162 C164 C61I C62I -92(2) . . . . ?
C162 C164 C61I C69I 85(2) . . . . ?
N53I C54I C59I C58I -179.9(19) . . . . ?
C55I C54I C59I C58I 0(3) . . . . ?
N53I C54I C59I C51I -3(2) . . . . ?
C55I C54I C59I C51I 176.9(18) . . . . ?
C52I C51I C59I C58I 177(2) . . . . ?
C154 C51I C59I C58I -1(4) . . . . ?
C52I C51I C59I C54I 1(2) . . . . ?
C154 C51I C59I C54I -177(2) . . . . ?
C68D C69D C61D C62D 175(2) . . . . ?
C64D C69D C61D C62D 0(2) . . . . ?
C68D C69D C61D C64 1(4) . . . . ?
C64D C69D C61D C64 -173.5(18) . . . . ?
C52D N53D C54D C55D -178.7(19) . . . . ?
C52D N53D C54D C59D -1(2) . . . . ?
C56D C55D C54D N53D 178(2) . . . . ?
C56D C55D C54D C59D 1(3) . . . . ?
C58D C59D C54D N53D -178.2(16) . . . . ?
C51D C59D C54D N53D 0(2) . . . . ?
C58D C59D C54D C55D 0(3) . . . . ?
C51D C59D C54D C55D 177.6(16) . . . . ?
N83D C84D C89D C88D 176.5(16) . . . . ?
C85D C84D C89D C88D -3(3) . . . . ?
N83D C84D C89D C81D 0(2) . . . . ?
C85D C84D C89D C81D 180.0(17) . . . . ?
C82D C81D C89D C84D -1(2) . . . . ?
C84 C81D C89D C84D -177.9(17) . . . . ?
C82D C81D C89D C88D -177(2) . . . . ?
C84 C81D C89D C88D 6(3) . . . . ?
C62I N63I C64I C65I -178(2) . . . . ?
C62I N63I C64I C69I -3(2) . . . . ?
N183 C182 C184 C81I -64(2) . . . . ?
C181 C182 C184 C81I 169.5(16) . . . . ?
C89I C81I C184 C182 -79(2) . . . . ?
C82I C81I C184 C182 107(2) . . . . ?
C11I C12I N13I C14I 1(2) . . . . ?
C15I C14I N13I C12I 179(2) . . . . ?
C19I C14I N13I C12I -2(2) . . . . ?
C81I C89I C88I C87I -180(2) . . . . ?
C84I C89I C88I C87I 3(3) . . . . ?
C18D C19D C11D C12D -178(2) . . . . ?
C14D C19D C11D C12D 3(2) . . . . ?
C18D C19D C11D C14 2(4) . . . . ?
C14D C19D C11D C14 -177.5(19) . . . . ?
C12 C14 C11D C12D 116(2) . . . . ?
C12 C14 C11D C19D -64(3) . . . . ?
C22D N23D C24D C29D -2(2) . . . . ?
C22D N23D C24D C25D 178(2) . . . . ?
C28D C29D C24D N23D 179.5(17) . . . . ?
C21D C29D C24D N23D 2(2) . . . . ?
C28D C29D C24D C25D 0(3) . . . . ?
C21D C29D C24D C25D -177.8(17) . . . . ?
C69D C61D C62D N63D 1(2) . . . . ?
C64 C61D C62D N63D 175.5(16) . . . . ?
C64D N63D C62D C61D -2(2) . . . . ?
C42 C44 C41D C42D 97(3) . . . . ?
C42 C44 C41D C49D -81(3) . . . . ?
N13I C12I C11I C19I 0(2) . . . . ?
N13I C12I C11I C114 -178.3(17) . . . . ?
C112 C114 C11I C12I 119(2) . . . . ?
C112 C114 C11I C19I -58(3) . . . . ?
C74D C79D C78D C77D -1(3) . . . . ?
C71D C79D C78D C77D -176(2) . . . . ?
C79I C71I C174 C172 117(2) . . . . ?
C72I C71I C174 C172 -58(2) . . . . ?
C171 C172 C174 C71I 180.0(16) . . . . ?
N173 C172 C174 C71I -58(2) . . . . ?
N53I C54I C55I C56I 179(3) . . . . ?
C59I C54I C55I C56I -1(4) . . . . ?
C42D C41D C49D C44D 0(3) . . . . ?
C44 C41D C49D C44D 178(2) . . . . ?
C42D C41D C49D C48D 171(3) . . . . ?
C44 C41D C49D C48D -11(4) . . . . ?
C32D N33D C34D C35D 179(3) . . . . ?
C32D N33D C34D C39D -2(3) . . . . ?
C38D C39D C34D N33D 180(2) . . . . ?
C31D C39D C34D N33D 1(2) . . . . ?
C38D C39D C34D C35D -2(3) . . . . ?
C31D C39D C34D C35D 179(2) . . . . ?
C14D N13D C12D C11D 3(3) . . . . ?
C19D C11D C12D N13D -4(2) . . . . ?
C14 C11D C12D N13D 176.5(19) . . . . ?
C42I C41I C49I C44I 0(2) . . . . ?
C144 C41I C49I C44I 177(2) . . . . ?
C42I C41I C49I C48I -173(2) . . . . ?
C144 C41I C49I C48I 4(4) . . . . ?
N33I C34I C39I C38I -177.8(17) . . . . ?
C35I C34I C39I C38I 2(3) . . . . ?
N33I C34I C39I C31I 0(2) . . . . ?
C35I C34I C39I C31I -179.7(18) . . . . ?
C32I C31I C39I C38I 178(2) . . . . ?
C134 C31I C39I C38I -3(4) . . . . ?
C32I C31I C39I C34I 0(2) . . . . ?
C134 C31I C39I C34I 179.5(19) . . . . ?
C72D N73D C74D C79D 0.7(19) . . . . ?
C72D N73D C74D C75D -177.9(18) . . . . ?
C78D C79D C74D N73D -178.7(15) . . . . ?
C71D C79D C74D N73D -1.9(19) . . . . ?
C78D C79D C74D C75D 0(2) . . . . ?
C71D C79D C74D C75D 176.8(15) . . . . ?
C76D C75D C74D N73D 178.3(18) . . . . ?
C76D C75D C74D C79D 0(3) . . . . ?
C64D C65D C66D C67D -2(3) . . . . ?
C48D C49D C44D C45D 2(4) . . . . ?
C41D C49D C44D C45D 175(2) . . . . ?
C48D C49D C44D N43D -172(2) . . . . ?
C41D C49D C44D N43D 1(3) . . . . ?
C42D N43D C44D C45D -174(3) . . . . ?
C42D N43D C44D C49D -1(3) . . . . ?
C84D N83D C82D C81D -2(2) . . . . ?
C89D C81D C82D N83D 2(2) . . . . ?
C84 C81D C82D N83D 178.9(17) . . . . ?
C28I C27I C26I C25I -1(3) . . . . ?
Zr11 O129 C121 O128 -4(3) . . . . ?
Zr11 O129 C121 C122 178.6(11) . . . . ?
Zr12 O128 C121 O129 -3(3) . . . . ?
Zr12 O128 C121 C122 174.3(11) . . . . ?
N123 C122 C121 O129 -1(2) . . . . ?
C124 C122 C121 O129 125.4(19) . . . . ?
N123 C122 C121 O128 -178.3(15) . . . . ?
C124 C122 C121 O128 -52(2) . . . . ?
C64D C69D C68D C67D 2(3) . . . . ?
C61D C69D C68D C67D -172(2) . . . . ?
C85D C86D C87D C88D -6(3) . . . . ?
C26I C27I C28I C29I 1(3) . . . . ?
C24I C29I C28I C27I 0(3) . . . . ?
C21I C29I C28I C27I 176(2) . . . . ?
C88I C89I C84I C85I -2(3) . . . . ?
C81I C89I C84I C85I -180(2) . . . . ?
C88I C89I C84I N83I 176.7(18) . . . . ?
C81I C89I C84I N83I -1(2) . . . . ?
N33D C32D C31D C39D -3(2) . . . . ?
N33D C32D C31D C34 175(2) . . . . ?
C38D C39D C31D C32D -177(3) . . . . ?
C34D C39D C31D C32D 2(2) . . . . ?
C38D C39D C31D C34 4(4) . . . . ?
C34D C39D C31D C34 -177.2(19) . . . . ?
C32 C34 C31D C32D 117(2) . . . . ?
C32 C34 C31D C39D -65(3) . . . . ?
C72D C71D C74 C72 104(2) . . . . ?
C79D C71D C74 C72 -74(2) . . . . ?
C71 C72 C74 C71D 168.8(16) . . . . ?
N73 C72 C74 C71D -67(2) . . . . ?
C65I C64I C69I C61I 177(2) . . . . ?
N63I C64I C69I C61I 1(2) . . . . ?
C65I C64I C69I C68I -5(3) . . . . ?
N63I C64I C69I C68I 179.8(17) . . . . ?
C62I C61I C69I C64I 0(2) . . . . ?
C164 C61I C69I C64I -176.9(18) . . . . ?
C62I C61I C69I C68I -178(2) . . . . ?
C164 C61I C69I C68I 5(4) . . . . ?
C67I C68I C69I C64I 3(3) . . . . ?
C67I C68I C69I C61I -180(2) . . . . ?
C79D C78D C77D C76D 1(3) . . . . ?
N33I C34I C35I C36I 177(2) . . . . ?
C39I C34I C35I C36I -3(3) . . . . ?
C74I N73I C72I C71I 0(2) . . . . ?
C79I C71I C72I N73I 2(2) . . . . ?
C174 C71I C72I N73I 178.3(16) . . . . ?
C54D C55D C56D C57D -1(3) . . . . ?
C69I C68I C67I C66I 1(3) . . . . ?
C15I C14I C19I C11I -179.2(19) . . . . ?
N13I C14I C19I C11I 2(2) . . . . ?
C15I C14I C19I C18I -1(3) . . . . ?
N13I C14I C19I C18I 180.0(17) . . . . ?
C12I C11I C19I C14I -1(2) . . . . ?
C114 C11I C19I C14I 176.9(19) . . . . ?
C12I C11I C19I C18I -179(2) . . . . ?
C114 C11I C19I C18I -1(4) . . . . ?
C36I C37I C38I C39I -2(3) . . . . ?
C34I C39I C38I C37I 0(3) . . . . ?
C31I C39I C38I C37I -177(2) . . . . ?
N23D C24D C25D C26D 179(2) . . . . ?
C29D C24D C25D C26D -1(3) . . . . ?
C69I C64I C65I C66I 3(3) . . . . ?
N63I C64I C65I C66I 177(2) . . . . ?
C64I C65I C66I C67I 1(3) . . . . ?
C68I C67I C66I C65I -2(4) . . . . ?
C87D C86D C85D C84D 5(3) . . . . ?
C89D C84D C85D C86D 0(3) . . . . ?
N83D C84D C85D C86D -179.6(19) . . . . ?
C14D C19D C18D C17D 1(3) . . . . ?
C11D C19D C18D C17D -178(2) . . . . ?
C59D C58D C57D C56D 0(3) . . . . ?
C55D C56D C57D C58D 0(3) . . . . ?
C74D C75D C76D C77D 1(3) . . . . ?
C78D C77D C76D C75D -2(3) . . . . ?
N63 C62 C64 C61D -47(2) . . . . ?
C61 C62 C64 C61D -172.3(16) . . . . ?
C62D C61D C64 C62 107(2) . . . . ?
C69D C61D C64 C62 -80(2) . . . . ?
C48I C49I C44I C45I -9(3) . . . . ?
C41I C49I C44I C45I 177(2) . . . . ?
C48I C49I C44I N43I 175.5(19) . . . . ?
C41I C49I C44I N43I 2(3) . . . . ?
C42I N43I C44I C49I -3(2) . . . . ?
C42I N43I C44I C45I -178(2) . . . . ?
N13I C14I C15I C16I -180(2) . . . . ?
C19I C14I C15I C16I 2(3) . . . . ?
C44D C49D C48D C47D -4(4) . . . . ?
C41D C49D C48D C47D -175(3) . . . . ?
C14I C19I C18I C17I 0(3) . . . . ?
C11I C19I C18I C17I 177(2) . . . . ?
C49D C44D C45D C46D -1(4) . . . . ?
N43D C44D C45D C46D 171(3) . . . . ?
C27I C26I C25I C24I 1(3) . . . . ?
N23I C24I C25I C26I 178(2) . . . . ?
C29I C24I C25I C26I 0(3) . . . . ?
C79D C71D C72D N73D -2(2) . . . . ?
C74 C71D C72D N73D 179.8(18) . . . . ?
C74D N73D C72D C71D 1(2) . . . . ?
C12D N13D C14D C15D 179(2) . . . . ?
C12D N13D C14D C19D -1(2) . . . . ?
C16D C15D C14D N13D -180(2) . . . . ?
C16D C15D C14D C19D 1(3) . . . . ?
C18D C19D C14D N13D 179.5(19) . . . . ?
C11D C19D C14D N13D -1(2) . . . . ?
C18D C19D C14D C15D -1(3) . . . . ?
C11D C19D C14D C15D 178.6(19) . . . . ?
N83I C84I C85I C86I -177(3) . . . . ?
C89I C84I C85I C86I 1(3) . . . . ?
C85I C84I N83I C82I -178(3) . . . . ?
C89I C84I N83I C82I 4(3) . . . . ?
C19I C18I C17I C16I 1(3) . . . . ?
C19D C18D C17D C16D -2(3) . . . . ?
C72I C71I C79I C78I 179(2) . . . . ?
C174 C71I C79I C78I 3(4) . . . . ?
C72I C71I C79I C74I -4(2) . . . . ?
C174 C71I C79I C74I -179.4(16) . . . . ?
C44I N43I C42I C41I 3(2) . . . . ?
C144 C41I C42I N43I -178(2) . . . . ?
C49I C41I C42I N43I -2(2) . . . . ?
C29I C21I C22I N23I 1(2) . . . . ?
C124 C21I C22I N23I -179.3(17) . . . . ?
C24I N23I C22I C21I 2(2) . . . . ?
C84I C85I C86I C87I -1(3) . . . . ?
C84I N83I C82I C81I -5(3) . . . . ?
C89I C81I C82I N83I 4(2) . . . . ?
C184 C81I C82I N83I 178.4(18) . . . . ?
C71I C79I C78I C77I 180(2) . . . . ?
C74I C79I C78I C77I 2(3) . . . . ?
C49I C44I C45I C46I 5(3) . . . . ?
N43I C44I C45I C46I 179(2) . . . . ?
C29D C28D C27D C26D 1(3) . . . . ?
C34I C35I C36I C37I 1(3) . . . . ?
C38I C37I C36I C35I 2(3) . . . . ?
C54I C59I C58I C57I -4(3) . . . . ?
C51I C59I C58I C57I -179(2) . . . . ?
C56I C57I C58I C59I 8(3) . . . . ?
C31D C39D C38D C37D 177(3) . . . . ?
C34D C39D C38D C37D -1(3) . . . . ?
C74I C75I C76I C77I -2(3) . . . . ?
C39D C38D C37D C36D 4(4) . . . . ?
C44D N43D C42D C41D 1(3) . . . . ?
C49D C41D C42D N43D -1(3) . . . . ?
C44 C41D C42D N43D -179(2) . . . . ?
C89I C88I C87I C86I -3(3) . . . . ?
C85I C86I C87I C88I 2(3) . . . . ?
C14D C15D C16D C17D -1(4) . . . . ?
C18D C17D C16D C15D 2(4) . . . . ?
C38D C37D C36D C35D -4(4) . . . . ?
C44I C45I C46I C47I 1(3) . . . . ?
C84D C89D C88D C87D 2(3) . . . . ?
C81D C89D C88D C87D 177.7(19) . . . . ?
C86D C87D C88D C89D 3(3) . . . . ?
C69D C68D C67D C66D -3(4) . . . . ?
C65D C66D C67D C68D 3(4) . . . . ?
C44I C49I C48I C47I 7(3) . . . . ?
C41I C49I C48I C47I 179(2) . . . . ?
C18I C17I C16I C15I 0(3) . . . . ?
C14I C15I C16I C17I -1(3) . . . . ?
C72I N73I C74I C75I -176(2) . . . . ?
C72I N73I C74I C79I -2(2) . . . . ?
C76I C75I C74I N73I 177(2) . . . . ?
C76I C75I C74I C79I 3(3) . . . . ?
C71I C79I C74I N73I 3(2) . . . . ?
C78I C79I C74I N73I -178.4(17) . . . . ?
C71I C79I C74I C75I 178.4(18) . . . . ?
C78I C79I C74I C75I -3(3) . . . . ?
N33D C34D C35D C36D 180(3) . . . . ?
C39D C34D C35D C36D 2(4) . . . . ?
C37D C36D C35D C34D 1(4) . . . . ?
C24D C25D C26D C27D 3(3) . . . . ?
C28D C27D C26D C25D -3(4) . . . . ?
C49I C48I C47I C46I -1(4) . . . . ?
C45I C46I C47I C48I -3(4) . . . . ?
C54I C55I C56I C57I 5(4) . . . . ?
C58I C57I C56I C55I -9(4) . . . . ?
C49D C48D C47D C46D 6(4) . . . . ?
C79I C78I C77I C76I -1(3) . . . . ?
C75I C76I C77I C78I 1(3) . . . . ?
C48D C47D C46D C45D -4(5) . . . . ?
C44D C45D C46D C47D 2(5) . . . . ?
