#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:34:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179977 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/71/7027140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027140
loop_
_publ_author_name
'Kickelbick, Guido'
'Schubert, Ulrich'
_publ_section_title
;
 Hydroxy carboxylate substituted oxozirconium clusters
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1301
_journal_paper_doi               10.1039/a807939k
_journal_year                    1999
_chemical_formula_moiety         Zr10O6(OH)4(OOC-C6H4OH)8(OOC-C6H4O)8
_chemical_formula_sum            'C130 H124 O64 Zr10'
_chemical_formula_weight         3622.60
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.656(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.9805(15)
_cell_length_b                   21.5033(11)
_cell_length_c                   23.7488(13)
_cell_measurement_temperature    203(2)
_cell_volume                     14326.1(13)
_computing_cell_refinement       'Siemens SMART software'
_computing_data_collection       'Siemens SMART software'
_computing_data_reduction        'Siemens SMART software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32918
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.791
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             7078
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_obs          0.0694
_refine_ls_shift/esd_max         -2.494
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1379P)²+15.9348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2898
_refine_ls_wR_factor_obs         0.1801
_reflns_number_observed          4175
_reflns_number_total             9946
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807939ksup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1379P)^2^+15.9348P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1379P)^2^+15.9348P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Zr1 Zr 0.06999(5) 0.76089(6) 0.84500(6) 0.0370(5) Uani 1 d .
Zr2 Zr 0.0000 0.64437(8) 0.7500 0.0392(6) Uani 1 d S
Zr3 Zr 0.0000 0.87435(8) 0.7500 0.0321(6) Uani 1 d S
Zr4 Zr 0.05274(5) 0.75985(6) 0.69301(6) 0.0367(5) Uani 1 d .
Zr5 Zr 0.06941(6) 0.81100(7) 0.56585(7) 0.0546(6) Uani 1 d .
Zr6 Zr 0.14570(6) 0.68835(6) 0.66857(8) 0.0579(6) Uani 1 d .
O10 O 0.0513(3) 0.7109(4) 0.7657(4) 0.041(2) Uani 1 d .
O11 O 0.0081(3) 0.8088(4) 0.8143(4) 0.034(2) Uani 1 d .
O12 O 0.0709(3) 0.8243(4) 0.7683(4) 0.037(2) Uani 1 d .
O13 O -0.0062(3) 0.6954(4) 0.6606(4) 0.038(2) Uani 1 d .
O14 O 0.0876(4) 0.7437(4) 0.6326(5) 0.055(3) Uani 1 d .
O20 O 0.1863(4) 0.7781(5) 0.6785(5) 0.068(3) Uani 1 d .
C21 C 0.1780(8) 0.8313(8) 0.6532(9) 0.065(5) Uani 1 d .
O22 O 0.1404(4) 0.8474(5) 0.6140(5) 0.068(3) Uani 1 d .
C23 C 0.2205(7) 0.8756(9) 0.6761(8) 0.062(5) Uani 1 d .
C24 C 0.2639(9) 0.8582(10) 0.7135(9) 0.081(6) Uani 1 d .
C25 C 0.3011(7) 0.9053(16) 0.7294(10) 0.130(11) Uani 1 d .
H25A H 0.3325(7) 0.8969(16) 0.7547(10) 0.156 Uiso 1 calc R
C26 C 0.2868(15) 0.9637(11) 0.7045(14) 0.151(15) Uani 1 d .
H26A H 0.3101(15) 0.9951(11) 0.7164(14) 0.181 Uiso 1 calc R
C27 C 0.2459(11) 0.9805(15) 0.6673(11) 0.137(12) Uani 1 d .
H27A H 0.2407(11) 1.0203(15) 0.6499(11) 0.165 Uiso 1 calc R
C28 C 0.2094(8) 0.9357(10) 0.6542(8) 0.094(7) Uani 1 d .
H28A H 0.1778(8) 0.9464(10) 0.6310(8) 0.113 Uiso 1 calc R
O29 O 0.2742(4) 0.8010(7) 0.7382(7) 0.108(5) Uani 1 d .
O30 O -0.0578(4) 0.5972(4) 0.6758(5) 0.047(3) Uani 1 d .
C31 C -0.0938(5) 0.6154(7) 0.6341(7) 0.041(4) Uani 1 d .
O32 O 0.1007(3) 0.6706(4) 0.8829(4) 0.046(3) Uani 1 d .
C33 C -0.1282(6) 0.5675(8) 0.6008(8) 0.059(5) Uani 1 d .
C34 C -0.1222(7) 0.5049(8) 0.6163(10) 0.088(6) Uani 1 d .
C35 C -0.1571(8) 0.4613(9) 0.5866(12) 0.116(9) Uani 1 d .
H35A H -0.1547(8) 0.4197(9) 0.5995(12) 0.139 Uiso 1 calc R
C36 C -0.1947(10) 0.4808(13) 0.5388(13) 0.141(10) Uani 1 d .
H36A H -0.2167(10) 0.4512(13) 0.5159(13) 0.169 Uiso 1 calc R
C37 C -0.2021(9) 0.5446(10) 0.5220(13) 0.147(12) Uani 1 d .
H37A H -0.2294(9) 0.5578(10) 0.4902(13) 0.176 Uiso 1 calc R
C38 C -0.1679(8) 0.5858(8) 0.5541(10) 0.090(7) Uani 1 d .
H38A H -0.1718(8) 0.6282(8) 0.5438(10) 0.109 Uiso 1 calc R
O39 O -0.0858(7) 0.4825(6) 0.6616(8) 0.147(7) Uani 1 d .
O40 O 0.0635(3) 0.8551(4) 0.6511(4) 0.045(3) Uani 1 d .
C41 C 0.0524(5) 0.9125(7) 0.6626(9) 0.051(4) Uani 1 d .
O42 O 0.0377(3) 0.9252(4) 0.7023(4) 0.042(3) Uani 1 d .
C43 C 0.0594(5) 0.9623(6) 0.6231(7) 0.048(4) Uani 1 d .
C44 C 0.0608(5) 0.9537(8) 0.5667(8) 0.055(4) Uani 1 d .
C45 C 0.0639(6) 1.0060(9) 0.5324(9) 0.076(5) Uani 1 d .
H45A H 0.0645(6) 1.0007(9) 0.4934(9) 0.091 Uiso 1 calc R
C46 C 0.0660(8) 1.0635(9) 0.5555(11) 0.106(8) Uani 1 d .
H46A H 0.0676(8) 1.0982(9) 0.5322(11) 0.127 Uiso 1 calc R
C47 C 0.0658(9) 1.0724(8) 0.6133(11) 0.116(9) Uani 1 d .
H47A H 0.0685(9) 1.1128(8) 0.6292(11) 0.139 Uiso 1 calc R
C48 C 0.0619(7) 1.0244(8) 0.6463(9) 0.088(6) Uani 1 d .
H48A H 0.0607(7) 1.0310(8) 0.6849(9) 0.106 Uiso 1 calc R
O49 O 0.0571(4) 0.8981(5) 0.5415(4) 0.059(3) Uani 1 d .
O50 O -0.0531(3) 0.9249(4) 0.6769(5) 0.040(2) Uani 1 d .
C51 C -0.0861(6) 0.9077(8) 0.6296(8) 0.048(4) Uani 1 d .
O52 O 0.0979(3) 0.8524(5) 0.8852(4) 0.044(2) Uani 1 d .
C53 C -0.1123(6) 0.9578(8) 0.5867(7) 0.051(4) Uani 1 d .
C54 C -0.0988(9) 1.0200(12) 0.5977(11) 0.091(8) Uani 1 d .
C55 C -0.1215(11) 1.0691(9) 0.5625(14) 0.124(9) Uani 1 d .
H55A H -0.1123(11) 1.1105(9) 0.5733(14) 0.149 Uiso 1 calc R
C56 C -0.1579(10) 1.0545(15) 0.5110(13) 0.126(10) Uani 1 d .
H56A H -0.1740(10) 1.0864(15) 0.4847(13) 0.151 Uiso 1 calc R
C57 C -0.1722(8) 0.9905(16) 0.4962(11) 0.119(8) Uani 1 d .
H57A H -0.1972(8) 0.9819(16) 0.4599(11) 0.143 Uiso 1 calc R
C58 C -0.1501(6) 0.9413(11) 0.5337(8) 0.065(5) Uani 1 d .
O59 O -0.0713(12) 1.0355(11) 0.6400(16) 0.096(9) Uani 0.50 d P
O59A O -0.1629(7) 0.8905(10) 0.5210(9) 0.058(7) Uani 0.50 d P
O60 O 0.1146(5) 0.7623(6) 0.5260(5) 0.082(4) Uani 1 d .
C61 C 0.1495(7) 0.7224(9) 0.5413(13) 0.084(7) Uani 1 d .
O62 O 0.1650(5) 0.6984(6) 0.5905(7) 0.085(4) Uani 1 d .
C63 C 0.1708(8) 0.7132(9) 0.4961(12) 0.077(6) Uani 1 d .
C64 C 0.1500(13) 0.7336(11) 0.4371(16) 0.118(9) Uani 1 d .
C65 C 0.1766(16) 0.7225(15) 0.3981(15) 0.163(15) Uani 1 d .
H65A H 0.1640(16) 0.7365(15) 0.3580(15) 0.196 Uiso 1 calc R
C66 C 0.2149(18) 0.6954(17) 0.4151(26) 0.185(26) Uani 1 d .
H66A H 0.2307(18) 0.6906(17) 0.3874(26) 0.222 Uiso 1 calc R
C67 C 0.2359(17) 0.6722(15) 0.4704(23) 0.171(19) Uani 1 d .
H67A H 0.2646(17) 0.6497(15) 0.4806(23) 0.206 Uiso 1 calc R
C68 C 0.2133(10) 0.6825(9) 0.5141(15) 0.137(12) Uani 1 d .
H68A H 0.2275(10) 0.6685(9) 0.5539(15) 0.165 Uiso 1 calc R
O69 O 0.1064(9) 0.7630(8) 0.4159(8) 0.145(7) Uani 1 d .
O70 O 0.0882(4) 0.6465(5) 0.6913(5) 0.061(3) Uani 1 d .
C71 C -0.0713(6) 0.5939(8) 0.8094(8) 0.056(4) Uani 1 d .
O72 O -0.0369(4) 0.5842(4) 0.7919(4) 0.048(3) Uani 1 d .
C73 C -0.0903(6) 0.5402(7) 0.8329(8) 0.060(5) Uani 1 d .
C74 C 0.1217(6) 0.5485(8) 0.6383(8) 0.063(5) Uani 1 d .
C75 C 0.1369(6) 0.4960(8) 0.6139(9) 0.076(6) Uani 1 d .
H75A H 0.1610(6) 0.5002(8) 0.5974(9) 0.091 Uiso 1 calc R
C76 C 0.1173(7) 0.4413(9) 0.6144(10) 0.086(6) Uani 1 d .
H76A H 0.1245(7) 0.4081(9) 0.5933(10) 0.103 Uiso 1 calc R
C77 C 0.0863(8) 0.4313(9) 0.6449(9) 0.087(6) Uani 1 d .
H77 H 0.0765(8) 0.3906(9) 0.6489(9) 0.105 Uiso 1 calc R
C78 C -0.0700(6) 0.4788(8) 0.8308(9) 0.075(6) Uani 1 d .
H78A H -0.0467(6) 0.4727(8) 0.8133(9) 0.090 Uiso 1 calc R
O79 O 0.1404(4) 0.6023(5) 0.6345(5) 0.071(3) Uani 1 d .
O80 O 0.1345(4) 0.7387(4) 0.7484(5) 0.052(3) Uani 1 d .
C81 C 0.1576(5) 0.7371(7) 0.8069(9) 0.052(4) Uani 1 d .
O82 O 0.1406(3) 0.7594(4) 0.8429(5) 0.048(3) Uani 1 d .
C83 C 0.2046(6) 0.7103(7) 0.8284(8) 0.050(4) Uani 1 d .
C84 C 0.2248(6) 0.6757(7) 0.7959(10) 0.060(5) Uani 1 d .
C85 C 0.2703(7) 0.6510(8) 0.8217(11) 0.080(6) Uani 1 d .
H85A H 0.2842(7) 0.6285(8) 0.7983(11) 0.096 Uiso 1 calc R
C86 C 0.2945(8) 0.6600(10) 0.8822(13) 0.102(7) Uani 1 d .
H86A H 0.3252(8) 0.6429(10) 0.9002(13) 0.122 Uiso 1 calc R
C87 C 0.2749(8) 0.6934(9) 0.9167(9) 0.084(6) Uani 1 d .
H87A H 0.2917(8) 0.7007(9) 0.9577(9) 0.100 Uiso 1 calc R
C88 C 0.2290(7) 0.7158(9) 0.8885(11) 0.090(6) Uani 1 d .
H88A H 0.2140(7) 0.7359(9) 0.9122(11) 0.108 Uiso 1 calc R
O89 O 0.2023(4) 0.6636(5) 0.7376(6) 0.067(3) Uani 1 d .
O90 O 0.0034(4) 0.7833(4) 0.5751(5) 0.050(3) Uani 1 d .
C91 C 0.0397(6) 0.7699(6) 0.9577(8) 0.049(4) Uani 1 d .
O92 O 0.0700(4) 0.7607(4) 0.9362(4) 0.048(3) Uani 1 d .
C93 C -0.0508(7) 0.7646(6) 0.4770(7) 0.045(4) Uani 1 d .
C94 C -0.0184(7) 0.7715(7) 0.4500(8) 0.056(4) Uani 1 d .
C95 C -0.0310(8) 0.7621(7) 0.3871(8) 0.070(5) Uani 1 d .
H95A H -0.0079(8) 0.7646(7) 0.3687(8) 0.084 Uiso 1 calc R
C96 C -0.0793(9) 0.7488(7) 0.3529(10) 0.085(6) Uani 1 d .
H96A H -0.0895(9) 0.7448(7) 0.3108(10) 0.102 Uiso 1 calc R
C97 C -0.1108(7) 0.7418(8) 0.3823(10) 0.074(5) Uani 1 d .
H97A H -0.1427(7) 0.7314(8) 0.3605(10) 0.088 Uiso 1 calc R
C98 C -0.0967(7) 0.7497(7) 0.4423(8) 0.060(5) Uani 1 d .
H98A H -0.1192(7) 0.7448(7) 0.4611(8) 0.072 Uiso 1 calc R
O99 O 0.0283(4) 0.7852(5) 0.4815(5) 0.067(3) Uani 1 d .
O100 O -0.0188(6) 0.6208(8) 0.5635(8) 0.144(6) Uiso 1 d .
C101 C 0.0048(17) 0.4113(21) 0.4795(21) 0.253(19) Uiso 1 d .
C102 C -0.0296(14) 0.3703(18) 0.4918(17) 0.203(14) Uiso 1 d .
C103 C 0.0509(14) 0.5907(19) 0.4649(19) 0.227(16) Uiso 1 d .
O110 O 0.1409(4) 0.9038(5) 0.7854(5) 0.086(4) Uiso 1 d .
C111 C 0.1883(8) 0.8895(10) 0.7981(10) 0.104(7) Uiso 1 d .
C112 C -0.2867(8) 0.6131(10) 0.3647(10) 0.104(7) Uiso 1 d .
C113 C 0.2312(9) 0.3700(11) 0.6208(11) 0.125(8) Uiso 1 d .
O120 O -0.1413(7) 1.0285(10) 0.7048(9) 0.175(7) Uiso 1 d .
C121 C 0.3338(15) 0.5705(19) 0.7317(19) 0.224(16) Uiso 1 d .
C122 C 0.2962(20) 0.6145(25) 0.6721(25) 0.293(23) Uiso 1 d .
C123 C 0.2646(18) 0.5573(24) 0.6468(22) 0.275(21) Uiso 1 d .
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'
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
O11 Zr1 O10 91.0(3) . .
O11 Zr1 O82 142.3(3) . .
O10 Zr1 O82 85.6(4) . .
O11 Zr1 O92 92.2(4) . .
O10 Zr1 O92 144.5(3) . .
O82 Zr1 O92 111.9(4) . .
O11 Zr1 O32 142.7(3) . .
O10 Zr1 O32 81.6(3) . .
O82 Zr1 O32 73.8(3) . .
O92 Zr1 O32 74.7(4) . .
O11 Zr1 O52 82.1(3) . .
O10 Zr1 O52 142.6(4) . .
O82 Zr1 O52 78.3(4) . .
O92 Zr1 O52 72.8(3) . .
O32 Zr1 O52 124.5(4) . .
O11 Zr1 O12 71.1(3) . .
O10 Zr1 O12 70.1(3) . .
O82 Zr1 O12 72.5(3) . .
O92 Zr1 O12 143.4(3) . .
O32 Zr1 O12 137.1(3) . .
O52 Zr1 O12 72.8(3) . .
O11 Zr1 O13 70.0(3) . 2_556
O10 Zr1 O13 71.4(3) . 2_556
O82 Zr1 O13 141.8(3) . 2_556
O92 Zr1 O13 76.6(3) . 2_556
O32 Zr1 O13 73.0(3) . 2_556
O52 Zr1 O13 137.3(3) . 2_556
O12 Zr1 O13 123.6(3) . 2_556
O11 Zr1 Zr4 81.1(2) . .
O10 Zr1 Zr4 32.2(2) . .
O82 Zr1 Zr4 76.1(3) . .
O92 Zr1 Zr4 172.0(3) . .
O32 Zr1 Zr4 108.0(3) . .
O52 Zr1 Zr4 110.5(2) . .
O12 Zr1 Zr4 38.0(2) . .
O13 Zr1 Zr4 96.8(2) 2_556 .
O11 Zr1 Zr4 32.2(2) . 2_556
O10 Zr1 Zr4 80.7(2) . 2_556
O82 Zr1 Zr4 164.6(3) . 2_556
O92 Zr1 Zr4 83.5(3) . 2_556
O32 Zr1 Zr4 110.7(2) . 2_556
O52 Zr1 Zr4 108.8(2) . 2_556
O12 Zr1 Zr4 96.1(2) . 2_556
O13 Zr1 Zr4 37.9(2) 2_556 2_556
Zr4 Zr1 Zr4 88.51(4) . 2_556
O11 Zr1 Zr3 30.8(2) . .
O10 Zr1 Zr3 82.3(2) . .
O82 Zr1 Zr3 111.8(2) . .
O92 Zr1 Zr3 115.9(3) . .
O32 Zr1 Zr3 162.5(3) . .
O52 Zr1 Zr3 73.0(3) . .
O12 Zr1 Zr3 40.4(2) . .
O13 Zr1 Zr3 95.2(2) 2_556 .
Zr4 Zr1 Zr3 59.61(3) . .
Zr4 Zr1 Zr3 59.57(3) 2_556 .
O11 Zr1 Zr2 82.4(2) . .
O10 Zr1 Zr2 30.5(2) . .
O82 Zr1 Zr2 110.2(3) . .
O92 Zr1 Zr2 115.4(3) . .
O32 Zr1 Zr2 72.8(2) . .
O52 Zr1 Zr2 162.7(3) . .
O12 Zr1 Zr2 94.9(2) . .
O13 Zr1 Zr2 41.1(2) 2_556 .
Zr4 Zr1 Zr2 59.46(3) . .
Zr4 Zr1 Zr2 59.42(3) 2_556 .
Zr3 Zr1 Zr2 89.81(4) . .
O10 Zr2 O10 90.8(5) . 2_556
O10 Zr2 O72 91.6(4) . 2_556
O10 Zr2 O72 144.4(3) 2_556 2_556
O10 Zr2 O72 144.4(3) . .
O10 Zr2 O72 91.6(4) 2_556 .
O72 Zr2 O72 106.5(5) 2_556 .
O10 Zr2 O30 142.2(3) . .
O10 Zr2 O30 81.3(3) 2_556 .
O72 Zr2 O30 75.3(4) 2_556 .
O72 Zr2 O30 73.1(4) . .
O10 Zr2 O30 81.3(3) . 2_556
O10 Zr2 O30 142.2(3) 2_556 2_556
O72 Zr2 O30 73.1(4) 2_556 2_556
O72 Zr2 O30 75.3(4) . 2_556
O30 Zr2 O30 125.9(5) . 2_556
O10 Zr2 O13 72.0(3) . 2_556
O10 Zr2 O13 69.5(3) 2_556 2_556
O72 Zr2 O13 144.1(3) 2_556 2_556
O72 Zr2 O13 75.6(3) . 2_556
O30 Zr2 O13 136.1(3) . 2_556
O30 Zr2 O13 72.9(3) 2_556 2_556
O10 Zr2 O13 69.5(3) . .
O10 Zr2 O13 72.0(3) 2_556 .
O72 Zr2 O13 75.6(3) 2_556 .
O72 Zr2 O13 144.1(3) . .
O30 Zr2 O13 72.9(3) . .
O30 Zr2 O13 136.1(3) 2_556 .
O13 Zr2 O13 124.1(4) 2_556 .
O10 Zr2 Zr4 31.7(2) . .
O10 Zr2 Zr4 81.0(2) 2_556 .
O72 Zr2 Zr4 82.5(3) 2_556 .
O72 Zr2 Zr4 170.9(3) . .
O30 Zr2 Zr4 110.6(2) . .
O30 Zr2 Zr4 107.4(3) 2_556 .
O13 Zr2 Zr4 96.8(2) 2_556 .
O13 Zr2 Zr4 37.8(2) . .
O10 Zr2 Zr4 81.0(2) . 2_556
O10 Zr2 Zr4 31.7(2) 2_556 2_556
O72 Zr2 Zr4 170.9(3) 2_556 2_556
O72 Zr2 Zr4 82.5(3) . 2_556
O30 Zr2 Zr4 107.4(3) . 2_556
O30 Zr2 Zr4 110.6(2) 2_556 2_556
O13 Zr2 Zr4 37.8(2) 2_556 2_556
O13 Zr2 Zr4 96.8(2) . 2_556
Zr4 Zr2 Zr4 88.44(6) . 2_556
O10 Zr2 Zr1 31.0(2) . .
O10 Zr2 Zr1 81.9(2) 2_556 .
O72 Zr2 Zr1 115.7(3) 2_556 .
O72 Zr2 Zr1 114.6(2) . .
O30 Zr2 Zr1 161.7(3) . .
O30 Zr2 Zr1 72.4(3) 2_556 .
O13 Zr2 Zr1 41.1(2) 2_556 .
O13 Zr2 Zr1 95.0(2) . .
Zr4 Zr2 Zr1 59.34(4) . .
Zr4 Zr2 Zr1 59.43(4) 2_556 .
O10 Zr2 Zr1 81.9(2) . 2_556
O10 Zr2 Zr1 31.0(2) 2_556 2_556
O72 Zr2 Zr1 114.6(2) 2_556 2_556
O72 Zr2 Zr1 115.7(3) . 2_556
O30 Zr2 Zr1 72.4(3) . 2_556
O30 Zr2 Zr1 161.7(3) 2_556 2_556
O13 Zr2 Zr1 95.0(2) 2_556 2_556
O13 Zr2 Zr1 41.1(2) . 2_556
Zr4 Zr2 Zr1 59.43(4) . 2_556
Zr4 Zr2 Zr1 59.34(4) 2_556 2_556
Zr1 Zr2 Zr1 89.42(6) . 2_556
O11 Zr3 O11 91.9(5) 2_556 .
O11 Zr3 O42 143.3(3) 2_556 2_556
O11 Zr3 O42 84.4(3) . 2_556
O11 Zr3 O42 84.4(3) 2_556 .
O11 Zr3 O42 143.3(3) . .
O42 Zr3 O42 119.1(5) 2_556 .
O11 Zr3 O50 143.5(3) 2_556 2_556
O11 Zr3 O50 83.6(3) . 2_556
O42 Zr3 O50 72.5(3) 2_556 2_556
O42 Zr3 O50 78.2(4) . 2_556
O11 Zr3 O50 83.6(3) 2_556 .
O11 Zr3 O50 143.5(3) . .
O42 Zr3 O50 78.2(4) 2_556 .
O42 Zr3 O50 72.5(3) . .
O50 Zr3 O50 120.4(5) 2_556 .
O11 Zr3 O12 70.9(3) 2_556 .
O11 Zr3 O12 70.9(3) . .
O42 Zr3 O12 139.7(3) 2_556 .
O42 Zr3 O12 73.4(3) . .
O50 Zr3 O12 73.4(3) 2_556 .
O50 Zr3 O12 138.9(3) . .
O11 Zr3 O12 70.9(3) 2_556 2_556
O11 Zr3 O12 70.9(3) . 2_556
O42 Zr3 O12 73.4(3) 2_556 2_556
O42 Zr3 O12 139.7(3) . 2_556
O50 Zr3 O12 138.9(3) 2_556 2_556
O50 Zr3 O12 73.4(3) . 2_556
O12 Zr3 O12 123.8(4) . 2_556
O11 Zr3 Zr4 32.7(2) 2_556 .
O11 Zr3 Zr4 81.3(2) . .
O42 Zr3 Zr4 164.7(3) 2_556 .
O42 Zr3 Zr4 76.0(3) . .
O50 Zr3 Zr4 111.1(2) 2_556 .
O50 Zr3 Zr4 110.5(2) . .
O12 Zr3 Zr4 38.2(2) . .
O12 Zr3 Zr4 96.6(2) 2_556 .
O11 Zr3 Zr4 81.3(2) 2_556 2_556
O11 Zr3 Zr4 32.7(2) . 2_556
O42 Zr3 Zr4 76.0(3) 2_556 2_556
O42 Zr3 Zr4 164.7(3) . 2_556
O50 Zr3 Zr4 110.5(2) 2_556 2_556
O50 Zr3 Zr4 111.1(2) . 2_556
O12 Zr3 Zr4 96.6(2) . 2_556
O12 Zr3 Zr4 38.2(2) 2_556 2_556
Zr4 Zr3 Zr4 88.94(6) . 2_556
O11 Zr3 Zr1 30.7(2) 2_556 2_556
O11 Zr3 Zr1 83.4(2) . 2_556
O42 Zr3 Zr1 112.9(2) 2_556 2_556
O42 Zr3 Zr1 108.8(3) . 2_556
O50 Zr3 Zr1 165.3(3) 2_556 2_556
O50 Zr3 Zr1 74.4(3) . 2_556
O12 Zr3 Zr1 95.8(2) . 2_556
O12 Zr3 Zr1 40.4(2) 2_556 2_556
Zr4 Zr3 Zr1 60.02(4) . 2_556
Zr4 Zr3 Zr1 59.93(4) 2_556 2_556
O11 Zr3 Zr1 83.4(2) 2_556 .
O11 Zr3 Zr1 30.7(2) . .
O42 Zr3 Zr1 108.8(3) 2_556 .
O42 Zr3 Zr1 112.9(2) . .
O50 Zr3 Zr1 74.4(2) 2_556 .
O50 Zr3 Zr1 165.3(3) . .
O12 Zr3 Zr1 40.4(2) . .
O12 Zr3 Zr1 95.8(2) 2_556 .
Zr4 Zr3 Zr1 59.93(4) . .
Zr4 Zr3 Zr1 60.02(4) 2_556 .
Zr1 Zr3 Zr1 90.95(6) 2_556 .
O10 Zr4 O11 93.0(3) . 2_556
O10 Zr4 O14 131.6(4) . .
O11 Zr4 O14 132.3(4) 2_556 .
O10 Zr4 O13 73.2(3) . .
O11 Zr4 O13 73.1(3) 2_556 .
O14 Zr4 O13 101.2(3) . .
O10 Zr4 O12 72.9(3) . .
O11 Zr4 O12 72.6(3) 2_556 .
O14 Zr4 O12 129.2(3) . .
O13 Zr4 O12 129.6(3) . .
O10 Zr4 O40 149.1(3) . .
O11 Zr4 O40 76.6(3) 2_556 .
O14 Zr4 O40 71.1(3) . .
O13 Zr4 O40 128.7(3) . .
O12 Zr4 O40 76.1(3) . .
O10 Zr4 O80 76.0(4) . .
O11 Zr4 O80 148.5(3) 2_556 .
O14 Zr4 O80 71.3(4) . .
O13 Zr4 O80 128.8(3) . .
O12 Zr4 O80 75.9(3) . .
O40 Zr4 O80 97.6(3) . .
O10 Zr4 O70 70.6(3) . .
O11 Zr4 O70 144.3(3) 2_556 .
O14 Zr4 O70 62.4(3) . .
O13 Zr4 O70 71.8(3) . .
O12 Zr4 O70 127.6(3) . .
O40 Zr4 O70 132.5(3) . .
O80 Zr4 O70 59.7(3) . .
O10 Zr4 O90 143.6(3) . .
O11 Zr4 O90 71.0(3) 2_556 .
O14 Zr4 O90 62.8(3) . .
O13 Zr4 O90 70.9(3) . .
O12 Zr4 O90 128.1(3) . .
O40 Zr4 O90 60.4(3) . .
O80 Zr4 O90 133.3(3) . .
O70 Zr4 O90 103.3(3) . .
O10 Zr4 Zr6 100.0(2) . .
O11 Zr4 Zr6 165.9(2) 2_556 .
O14 Zr4 Zr6 33.6(3) . .
O13 Zr4 Zr6 105.3(2) . .
O12 Zr4 Zr6 116.4(2) . .
O40 Zr4 Zr6 94.5(2) . .
O80 Zr4 Zr6 42.6(3) . .
O70 Zr4 Zr6 39.7(2) . .
O90 Zr4 Zr6 95.1(2) . .
O10 Zr4 Zr5 166.1(2) . .
O11 Zr4 Zr5 99.4(2) 2_556 .
O14 Zr4 Zr5 34.7(3) . .
O13 Zr4 Zr5 104.4(2) . .
O12 Zr4 Zr5 116.7(2) . .
O40 Zr4 Zr5 42.2(2) . .
O80 Zr4 Zr5 96.1(3) . .
O70 Zr4 Zr5 95.6(2) . .
O90 Zr4 Zr5 39.1(2) . .
Zr6 Zr4 Zr5 67.09(5) . .
O10 Zr4 Zr3 83.5(2) . .
O11 Zr4 Zr3 32.2(2) 2_556 .
O14 Zr4 Zr3 143.2(3) . .
O13 Zr4 Zr3 99.6(2) . .
O12 Zr4 Zr3 40.5(2) . .
O40 Zr4 Zr3 72.2(2) . .
O80 Zr4 Zr3 116.4(2) . .
O70 Zr4 Zr3 154.0(2) . .
O90 Zr4 Zr3 96.5(2) . .
Zr6 Zr4 Zr3 154.74(5) . .
Zr5 Zr4 Zr3 110.34(5) . .
O49 Zr5 O99 89.1(4) . .
O49 Zr5 O14 150.0(4) . .
O99 Zr5 O14 118.0(4) . .
O49 Zr5 O90 102.2(4) . .
O99 Zr5 O90 76.3(4) . .
O14 Zr5 O90 74.5(4) . .
O49 Zr5 O60 114.4(4) . .
O99 Zr5 O60 72.1(4) . .
O14 Zr5 O60 87.7(4) . .
O90 Zr5 O60 130.4(4) . .
O49 Zr5 O22 81.8(4) . .
O99 Zr5 O22 139.5(4) . .
O14 Zr5 O22 84.5(4) . .
O90 Zr5 O22 144.2(4) . .
O60 Zr5 O22 76.0(4) . .
O49 Zr5 O40 78.5(4) . .
O99 Zr5 O40 140.8(4) . .
O14 Zr5 O40 72.3(3) . .
O90 Zr5 O40 70.4(4) . .
O60 Zr5 O40 146.6(4) . .
O22 Zr5 O40 75.8(4) . .
O49 Zr5 Zr4 119.9(3) . .
O99 Zr5 Zr4 124.0(3) . .
O14 Zr5 Zr4 34.9(3) . .
O90 Zr5 Zr4 52.6(3) . .
O60 Zr5 Zr4 122.6(3) . .
O22 Zr5 Zr4 94.2(3) . .
O40 Zr5 Zr4 43.3(2) . .
O89 Zr6 O79 90.5(5) . .
O89 Zr6 O14 150.1(4) . .
O79 Zr6 O14 115.9(4) . .
O89 Zr6 O62 109.3(5) . .
O79 Zr6 O62 75.5(5) . .
O14 Zr6 O62 91.7(5) . .
O89 Zr6 O70 102.0(4) . .
O79 Zr6 O70 76.2(4) . .
O14 Zr6 O70 73.1(4) . .
O62 Zr6 O70 137.5(5) . .
O89 Zr6 O20 82.5(4) . .
O79 Zr6 O20 142.9(4) . .
O14 Zr6 O20 83.9(4) . .
O62 Zr6 O20 72.7(4) . .
O70 Zr6 O20 140.9(4) . .
O89 Zr6 O80 77.1(4) . .
O79 Zr6 O80 138.7(4) . .
O14 Zr6 O80 73.7(4) . .
O62 Zr6 O80 145.8(4) . .
O70 Zr6 O80 68.4(4) . .
O20 Zr6 O80 75.1(4) . .
O89 Zr6 Zr4 119.8(3) . .
O79 Zr6 Zr4 122.2(3) . .
O14 Zr6 Zr4 34.5(3) . .
O62 Zr6 Zr4 126.1(4) . .
O70 Zr6 Zr4 51.4(3) . .
O20 Zr6 Zr4 92.3(3) . .
O80 Zr6 Zr4 44.2(3) . .
Zr4 O10 Zr2 116.6(4) . .
Zr4 O10 Zr1 115.1(4) . .
Zr2 O10 Zr1 118.5(4) . .
Zr1 O11 Zr3 118.5(4) . .
Zr1 O11 Zr4 116.3(4) . 2_556
Zr3 O11 Zr4 115.1(4) . 2_556
Zr4 O12 Zr1 101.8(3) . .
Zr4 O12 Zr3 101.4(3) . .
Zr1 O12 Zr3 99.2(3) . .
Zr4 O13 Zr2 100.6(3) . .
Zr4 O13 Zr1 100.5(3) . 2_556
Zr2 O13 Zr1 97.8(3) . 2_556
Zr6 O14 Zr5 133.3(5) . .
Zr6 O14 Zr4 111.9(5) . .
Zr5 O14 Zr4 110.5(4) . .
C21 O20 Zr6 135.4(12) . .
O22 C21 O20 125.6(17) . .
O22 C21 C23 121.3(17) . .
O20 C21 C23 113.1(20) . .
C21 O22 Zr5 139.6(11) . .
C24 C23 C28 123.7(17) . .
C24 C23 C21 123.6(19) . .
C28 C23 C21 112.8(20) . .
C23 C24 O29 124.0(19) . .
C23 C24 C25 116.9(21) . .
O29 C24 C25 119.1(24) . .
C26 C25 C24 115.3(24) . .
C27 C26 C25 128.5(30) . .
C26 C27 C28 116.0(28) . .
C23 C28 C27 119.2(23) . .
C31 O30 Zr2 134.4(9) . .
O30 C31 O32 123.8(13) . 2_556
O30 C31 C33 117.0(15) . .
O32 C31 C33 119.1(15) 2_556 .
C31 O32 Zr1 135.2(9) 2_556 .
C38 C33 C34 119.2(16) . .
C38 C33 C31 118.6(16) . .
C34 C33 C31 122.2(17) . .
O39 C34 C33 124.1(17) . .
O39 C34 C35 115.0(18) . .
C33 C34 C35 120.8(19) . .
C36 C35 C34 118.0(20) . .
C35 C36 C37 122.3(21) . .
C38 C37 C36 117.1(21) . .
C37 C38 C33 122.2(18) . .
C41 O40 Zr5 131.8(10) . .
C41 O40 Zr4 129.8(10) . .
Zr5 O40 Zr4 94.5(3) . .
O42 C41 O40 123.9(14) . .
O42 C41 C43 120.2(14) . .
O40 C41 C43 115.9(16) . .
C41 O42 Zr3 134.4(9) . .
C44 C43 C48 119.0(14) . .
C44 C43 C41 125.6(15) . .
C48 C43 C41 115.3(15) . .
O49 C44 C43 122.5(14) . .
O49 C44 C45 118.1(16) . .
C43 C44 C45 119.3(16) . .
C46 C45 C44 120.0(18) . .
C45 C46 C47 120.9(18) . .
C48 C47 C46 120.7(18) . .
C47 C48 C43 120.0(17) . .
C44 O49 Zr5 138.9(10) . .
C51 O50 Zr3 133.0(9) . .
O52 C51 O50 125.7(13) 2_556 .
O52 C51 C53 117.4(17) 2_556 .
O50 C51 C53 116.8(16) . .
C51 O52 Zr1 133.9(10) 2_556 .
C54 C53 C58 119.8(18) . .
C54 C53 C51 120.9(17) . .
C58 C53 C51 119.3(17) . .
O59 C54 C55 112.0(31) . .
O59 C54 C53 122.3(25) . .
C55 C54 C53 125.1(23) . .
C56 C55 C54 116.1(25) . .
C55 C56 C57 120.9(23) . .
C58 C57 C56 122.3(23) . .
O59A C58 C57 120.7(22) . .
O59A C58 C53 123.7(18) . .
C57 C58 C53 115.6(21) . .
C61 O60 Zr5 139.4(15) . .
O62 C61 O60 123.2(22) . .
O62 C61 C63 122.7(21) . .
O60 C61 C63 114.0(24) . .
C61 O62 Zr6 138.6(15) . .
C68 C63 C64 120.4(25) . .
C68 C63 C61 116.3(26) . .
C64 C63 C61 123.3(24) . .
O69 C64 C63 123.0(25) . .
O69 C64 C65 120.7(36) . .
C63 C64 C65 116.4(33) . .
C66 C65 C64 122.4(44) . .
C65 C66 C67 124.3(54) . .
C66 C67 C68 118.1(48) . .
C63 C68 C67 118.4(33) . .
C71 O70 Zr6 137.0(11) 2_556 .
C71 O70 Zr4 132.3(10) 2_556 .
Zr6 O70 Zr4 88.9(4) . .
O70 C71 O72 121.7(14) 2_556 .
O70 C71 C73 120.6(17) 2_556 .
O72 C71 C73 117.7(16) . .
C71 O72 Zr2 131.8(9) . .
C74 C73 C78 120.5(16) 2_556 .
C74 C73 C71 121.0(15) 2_556 .
C78 C73 C71 118.1(17) . .
O79 C74 C73 123.0(15) . 2_556
O79 C74 C75 118.1(17) . .
C73 C74 C75 118.8(16) 2_556 .
C76 C75 C74 120.0(18) . .
C75 C76 C77 121.8(18) . .
C78 C77 C76 121.4(19) 2_556 .
C77 C78 C73 116.8(18) 2_556 .
C74 O79 Zr6 140.0(11) . .
C81 O80 Zr6 132.8(10) . .
C81 O80 Zr4 130.1(10) . .
Zr6 O80 Zr4 93.2(4) . .
O82 C81 O80 121.9(13) . .
O82 C81 C83 120.0(16) . .
O80 C81 C83 118.1(18) . .
C81 O82 Zr1 132.6(10) . .
C84 C83 C88 117.5(17) . .
C84 C83 C81 126.4(16) . .
C88 C83 C81 115.8(18) . .
O89 C84 C83 122.4(15) . .
O89 C84 C85 116.1(19) . .
C83 C84 C85 121.5(19) . .
C86 C85 C84 118.8(20) . .
C87 C86 C85 121.2(20) . .
C86 C87 C88 117.2(20) . .
C83 C88 C87 123.5(20) . .
C84 O89 Zr6 141.3(10) . .
C91 O90 Zr5 140.0(11) 2_556 .
C91 O90 Zr4 130.5(10) 2_556 .
Zr5 O90 Zr4 88.3(4) . .
O92 C91 O90 121.9(16) . 2_556
O92 C91 C93 120.7(15) . 2_556
O90 C91 C93 117.4(17) 2_556 2_556
C91 O92 Zr1 133.5(10) . .
C94 C93 C98 118.5(15) . .
C94 C93 C91 124.1(17) . 2_556
C98 C93 C91 117.3(17) . 2_556
C93 C94 O99 122.3(16) . .
C93 C94 C95 121.2(17) . .
O99 C94 C95 116.4(17) . .
C96 C95 C94 117.9(18) . .
C97 C96 C95 118.7(19) . .
C98 C97 C96 120.7(18) . .
C97 C98 C93 122.9(17) . .
C94 O99 Zr5 138.6(10) . .
O100 C101 C102 105.0(37) 5_566 .
C101 C102 C103 106.1(36) . 5_566
O110 C111 C112 109.5(19) . 8_566
C111 C112 C113 109.1(19) 8_465 5_566
O120 C121 C122 105.4(34) 3_545 .
C123 C122 C121 91.0(37) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O11 2.020(8) .
Zr1 O10 2.067(8) .
Zr1 O82 2.134(10) .
Zr1 O92 2.165(11) .
Zr1 O32 2.200(9) .
Zr1 O52 2.218(10) .
Zr1 O12 2.284(8) .
Zr1 O13 2.342(8) 2_556
Zr1 Zr4 3.461(2) .
Zr1 Zr4 3.466(2) 2_556
Zr1 Zr3 3.479(2) .
Zr1 Zr2 3.526(2) .
Zr2 O10 2.036(9) .
Zr2 O10 2.036(9) 2_556
Zr2 O72 2.161(10) 2_556
Zr2 O72 2.161(10) .
Zr2 O30 2.232(10) .
Zr2 O30 2.232(10) 2_556
Zr2 O13 2.338(8) 2_556
Zr2 O13 2.338(8) .
Zr2 Zr4 3.465(2) .
Zr2 Zr4 3.465(2) 2_556
Zr2 Zr1 3.526(2) 2_556
Zr3 O11 2.028(8) 2_556
Zr3 O11 2.028(8) .
Zr3 O42 2.159(10) 2_556
Zr3 O42 2.159(10) .
Zr3 O50 2.188(10) 2_556
Zr3 O50 2.188(10) .
Zr3 O12 2.284(8) .
Zr3 O12 2.284(8) 2_556
Zr3 Zr4 3.450(2) .
Zr3 Zr4 3.450(2) 2_556
Zr3 Zr1 3.479(2) 2_556
Zr4 O10 2.036(9) .
Zr4 O11 2.059(8) 2_556
Zr4 O14 2.082(10) .
Zr4 O13 2.163(8) .
Zr4 O12 2.175(8) .
Zr4 O40 2.348(8) .
Zr4 O80 2.381(10) .
Zr4 O70 2.665(10) .
Zr4 O90 2.714(10) .
Zr4 Zr6 3.407(2) .
Zr4 Zr5 3.412(2) .
Zr5 O49 1.957(10) .
Zr5 O99 2.024(11) .
Zr5 O14 2.072(10) .
Zr5 O90 2.152(10) .
Zr5 O60 2.175(14) .
Zr5 O22 2.175(12) .
Zr5 O40 2.298(10) .
Zr6 O89 1.972(12) .
Zr6 O79 2.003(10) .
Zr6 O14 2.031(10) .
Zr6 O62 2.140(14) .
Zr6 O70 2.175(11) .
Zr6 O20 2.249(11) .
Zr6 O80 2.308(11) .
O11 Zr4 2.059(8) 2_556
O13 Zr1 2.342(8) 2_556
O20 C21 1.28(2) .
C21 O22 1.23(2) .
C21 C23 1.53(2) .
C23 C24 1.35(2) .
C23 C28 1.39(3) .
C24 O29 1.35(2) .
C24 C25 1.45(3) .
C25 C26 1.39(4) .
C26 C27 1.28(4) .
C27 C28 1.41(3) .
O30 C31 1.24(2) .
C31 O32 1.25(2) 2_556
C31 C33 1.47(2) .
O32 C31 1.25(2) 2_556
C33 C38 1.37(2) .
C33 C34 1.39(2) .
C34 O39 1.32(2) .
C34 C35 1.40(2) .
C35 C36 1.35(3) .
C36 C37 1.42(3) .
C37 C38 1.37(3) .
O40 C41 1.33(2) .
C41 O42 1.20(2) .
C41 C43 1.49(2) .
C43 C44 1.37(2) .
C43 C48 1.44(2) .
C44 O49 1.32(2) .
C44 C45 1.41(2) .
C45 C46 1.35(2) .
C46 C47 1.39(3) .
C47 C48 1.33(2) .
O50 C51 1.26(2) .
C51 O52 1.26(2) 2_556
C51 C53 1.50(2) .
O52 C51 1.26(2) 2_556
C53 C54 1.39(3) .
C53 C58 1.41(2) .
C54 O59 1.10(3) .
C54 C55 1.37(3) .
C55 C56 1.36(3) .
C56 C57 1.45(3) .
C57 C58 1.39(3) .
C58 O59A 1.16(2) .
O60 C61 1.30(2) .
C61 O62 1.21(3) .
C61 C63 1.44(3) .
C63 C68 1.36(3) .
C63 C64 1.39(3) .
C64 O69 1.38(3) .
C64 C65 1.44(4) .
C65 C66 1.22(5) .
C66 C67 1.34(6) .
C67 C68 1.44(5) .
O70 C71 1.24(2) 2_556
C71 O70 1.24(2) 2_556
C71 O72 1.26(2) .
C71 C73 1.48(2) .
C73 C74 1.36(2) 2_556
C73 C78 1.46(2) .
C74 O79 1.30(2) .
C74 C73 1.36(2) 2_556
C74 C75 1.41(2) .
C75 C76 1.32(2) .
C76 C77 1.38(3) .
C77 C78 1.35(2) 2_556
C78 C77 1.35(2) 2_556
O80 C81 1.32(2) .
C81 O82 1.24(2) .
C81 C83 1.44(2) .
C83 C84 1.36(2) .
C83 C88 1.36(2) .
C84 O89 1.33(2) .
C84 C85 1.39(2) .
C85 C86 1.38(3) .
C86 C87 1.37(3) .
C87 C88 1.39(2) .
O90 C91 1.28(2) 2_556
C91 O92 1.21(2) .
C91 O90 1.28(2) 2_556
C91 C93 1.47(2) 2_556
C93 C94 1.35(2) .
C93 C98 1.37(2) .
C93 C91 1.47(2) 2_556
C94 O99 1.37(2) .
C94 C95 1.42(2) .
C95 C96 1.42(3) .
C96 C97 1.37(3) .
C97 C98 1.34(2) .
O100 C101 1.41(5) 5_566
C101 O100 1.41(5) 5_566
C101 C102 1.46(5) .
C102 C103 1.62(5) 5_566
C103 C102 1.62(5) 5_566
O110 C111 1.38(2) .
C111 C112 1.49(3) 8_566
C112 C111 1.49(3) 8_465
C112 C113 1.62(3) 5_566
C113 C112 1.62(3) 5_566
O120 C121 1.46(4) 3_455
C121 O120 1.46(4) 3_545
C121 C122 1.74(5) .
C122 C123 1.54(6) .
