#------------------------------------------------------------------------------
#$Date: 2019-11-01 20:27:12 +0200 (Fri, 01 Nov 2019) $
#$Revision: 220621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345991.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_4345991
loop_
_publ_author_name
'Nateghi, Bahareh'
'Domasevitch, Kostiantyn V.'
'Bulánek, Roman'
'Janiak, Christoph'
'Boldog, Ishtvan'
_publ_section_title
;
 Ligand Excess "Inverse-Defected" Zr₆ Tetrahedral
 Tetracarboxylate Framework and Its Thermal Transformation.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12786
_journal_page_last               12797
_journal_paper_doi               10.1021/acs.inorgchem.9b01721
_journal_volume                  58
_journal_year                    2019
_chemical_formula_moiety
;
(Zr 4+)6, C28H29O8 4-, (C28H29O8 3-)2, (O 2-)4, (O H -)6, 2(H2 O), 
6(C3 H7 N O) 
;
_chemical_formula_sum            'C132 H138 N6 O42 Zr6'
_chemical_formula_weight         3027.91
_chemical_name_common
;
coordination-polymeric hexazirconium heptahydroxo pentaaqua complex 
with two anions of tetra-1,3,5,7-(carboxyphenyl)adamantane, 
solvate with N,N-dimethylformamide, formic acid and water
;
_chemical_name_systematic
;
poly{[μ₈-((adamantane-1,3,5,7-tetrayl)tetra(phen-4-yl))tetra(carboxylate-\
κO:κO')][bis(μ₆-((adamantane-1,3,5,7-\
tetrayl)tetra(phen-4-yl))(tri(carboxylate-\
κO:κO'))(carboxylic acid))]
tetra(μ₃-oxo)tetra(μ₃-hydroxido)di(hydroxido)tetraaquahexazirconium(IV)},
solvate with N,N-dimethylformamide, formic acid and water
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 101.9120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2611(2)
_cell_length_b                   30.9669(4)
_cell_length_c                   25.4544(3)
_cell_measurement_reflns_used    56519
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      69.11
_cell_measurement_theta_min      3.16
_cell_volume                     18711.8(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_data_reduction
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_molecular_graphics    'Diamond 3.2i (Putz, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
; 
2647 frames, detector distance = 60 mm
;
_diffrn_measurement_device_type  'Stoe Stadivary diffractometer'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            96177
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.929
_diffrn_reflns_theta_min         3.165
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.165
_exptl_absorpt_correction_T_max  0.6705
_exptl_absorpt_correction_T_min  0.4922
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_description       prism
_exptl_crystal_F_000             6056
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         17064
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1681P)²+11.2814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14265
_reflns_number_total             17064
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic9b01721_si_002.cif
_cod_data_source_block           1_I-HCOOH-no-squeeze
_cod_database_code               4345991
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_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
C01 C 0.96102(17) -0.00040(12) 0.70852(16) 0.0399(8) Uani 1 1 d . . . . .
C1 C 0.6873(3) -0.06997(16) 0.4224(2) 0.0714(17) Uani 1 1 d . . . . .
C2 C 0.6988(3) -0.08736(15) 0.3683(2) 0.0653(15) Uani 1 1 d . . . . .
H2A H 0.6691 -0.0770 0.3382 0.078 Uiso 1 1 calc R U . . .
H2B H 0.7355 -0.0764 0.3628 0.078 Uiso 1 1 calc R U . . .
C02 C 0.92591(17) -0.02922(12) 0.73852(16) 0.0400(8) Uani 1 1 d . . . . .
H02A H 0.9027 -0.0108 0.7572 0.048 Uiso 1 1 calc R U . . .
H02B H 0.9001 -0.0474 0.7123 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6995(2) -0.13749(15) 0.3690(2) 0.0613(14) Uani 1 1 d . . . . .
C03 C 0.96399(16) -0.05844(12) 0.77975(16) 0.0396(8) Uani 1 1 d . . . . .
C04 C 1.0000 0.02737(17) 0.7500 0.0418(12) Uani 1 2 d S T P . .
H04A H 0.9770 0.0462 0.7685 0.050 Uiso 0.5 1 calc R U P . .
H04B H 1.0230 0.0462 0.7315 0.050 Uiso 0.5 1 calc R U P . .
C4 C 0.6403(2) -0.15304(15) 0.3751(2) 0.0579(12) Uani 1 1 d . . . . .
H4A H 0.6113 -0.1420 0.3449 0.069 Uiso 1 1 calc R U . . .
H4B H 0.6388 -0.1850 0.3742 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6279(3) -0.13677(15) 0.4285(2) 0.0645(15) Uani 1 1 d . . . . .
C05 C 0.99641(17) -0.02949(13) 0.67954(16) 0.0411(8) Uani 1 1 d . . . . .
H05A H 1.0190 -0.0114 0.6599 0.049 Uiso 1 1 calc R U . . .
H05B H 0.9712 -0.0478 0.6531 0.049 Uiso 1 1 calc R U . . .
C06 C 1.0000 -0.08659(17) 0.7500 0.0395(12) Uani 1 2 d S T P . .
H06A H 1.0249 -0.1054 0.7761 0.047 Uiso 0.5 1 calc R U P . .
H06B H 0.9751 -0.1054 0.7239 0.047 Uiso 0.5 1 calc R U P . .
C6 C 0.6739(3) -0.15199(17) 0.4755(2) 0.0684(15) Uani 1 1 d . . . . .
H6A H 0.6736 -0.1839 0.4772 0.082 Uiso 1 1 calc R U . . .
H6B H 0.6659 -0.1407 0.5095 0.082 Uiso 1 1 calc R U . . .
C7 C 0.7321(3) -0.13664(18) 0.4694(2) 0.0730(16) Uani 1 1 d D U . . .
C8 C 0.7318(3) -0.08714(18) 0.4680(2) 0.0774(19) Uani 1 1 d . . . . .
H8A H 0.7248 -0.0759 0.5025 0.093 Uiso 1 1 calc R U . . .
H8B H 0.7693 -0.0767 0.4640 0.093 Uiso 1 1 calc R U . . .
C9 C 0.6287(3) -0.08682(16) 0.4267(3) 0.0736(17) Uani 1 1 d . . . . .
H9A H 0.6003 -0.0766 0.3954 0.088 Uiso 1 1 calc R U . . .
H9B H 0.6184 -0.0752 0.4596 0.088 Uiso 1 1 calc R U . . .
C10 C 0.7435(2) -0.15327(16) 0.4158(2) 0.0608(13) Uani 1 1 d . . . . .
H10A H 0.7811 -0.1433 0.4115 0.073 Uiso 1 1 calc R U . . .
H10B H 0.7438 -0.1852 0.4160 0.073 Uiso 1 1 calc R U . . .
C11 C 0.6931(2) 0.11761(14) 0.44448(19) 0.0520(11) Uani 1 1 d . . . . .
C12 C 0.6887(3) 0.06949(16) 0.4345(2) 0.0653(14) Uani 1 1 d . . . . .
C13 C 0.6979(2) 0.05058(16) 0.3893(2) 0.0641(13) Uani 1 1 d . . . . .
H13 H 0.7045 0.0681 0.3606 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6978(2) 0.00589(16) 0.3842(2) 0.0641(14) Uani 1 1 d . . . . .
H14 H 0.7055 -0.0065 0.3523 0.077 Uiso 1 1 calc R U . . .
C15 C 0.6870(3) -0.02077(17) 0.4240(3) 0.0772(18) Uani 1 1 d . . . . .
C16 C 0.6736(5) -0.0003(2) 0.4682(3) 0.134(4) Uani 1 1 d . . . . .
H16 H 0.6608 -0.0174 0.4944 0.161 Uiso 1 1 calc R U . . .
C17 C 0.6778(4) 0.04321(19) 0.4758(3) 0.110(3) Uani 1 1 d . . . . .
H17 H 0.6734 0.0556 0.5088 0.132 Uiso 1 1 calc R U . . .
C21 C 0.7370(2) -0.20632(15) 0.16518(19) 0.0511(10) Uani 1 1 d . . . . .
C22 C 0.7303(2) -0.18972(15) 0.2182(2) 0.0571(12) Uani 1 1 d . U . . .
C23 C 0.7322(5) -0.2140(2) 0.2609(3) 0.114(3) Uani 1 1 d . U . . .
H23 H 0.7420 -0.2436 0.2592 0.136 Uiso 1 1 calc R U . . .
C24 C 0.7200(5) -0.1977(2) 0.3092(3) 0.115(3) Uani 1 1 d . U . . .
H24 H 0.7186 -0.2171 0.3379 0.138 Uiso 1 1 calc R U . . .
C25 C 0.7104(2) -0.15511(15) 0.3155(2) 0.0596(12) Uani 1 1 d . U . . .
C26 C 0.7125(4) -0.1292(2) 0.2718(3) 0.112(2) Uani 1 1 d . U . . .
H26 H 0.7085 -0.0988 0.2747 0.134 Uiso 1 1 calc R U . . .
C27 C 0.7201(4) -0.1467(2) 0.2239(3) 0.110(2) Uani 1 1 d . U . . .
H27 H 0.7183 -0.1282 0.1939 0.133 Uiso 1 1 calc R U . . .
C31 C 0.4123(2) -0.20171(14) 0.4644(2) 0.0517(10) Uani 1 1 d . . . . .
C32 C 0.4666(2) -0.18531(15) 0.4537(2) 0.0576(12) Uani 1 1 d . . . . .
C33 C 0.5107(3) -0.2115(2) 0.4533(5) 0.120(4) Uani 1 1 d . U . A 1
H33 H 0.5077 -0.2412 0.4614 0.144 Uiso 1 1 calc R U . A 1
C34 C 0.5597(3) -0.1964(2) 0.4418(5) 0.127(4) Uani 1 1 d . U . . .
H34 H 0.5879 -0.2166 0.4376 0.152 Uiso 1 1 calc R U . A 1
C35 C 0.5699(3) -0.15330(16) 0.4359(2) 0.0663(15) Uani 1 1 d . . . . .
C36 C 0.5232(4) -0.1283(2) 0.4315(5) 0.126(4) Uani 1 1 d . U . . .
H36 H 0.5254 -0.0990 0.4211 0.151 Uiso 1 1 calc R U . . .
C37 C 0.4726(3) -0.1433(2) 0.4413(4) 0.116(3) Uani 1 1 d . U . . .
H37 H 0.4418 -0.1240 0.4394 0.139 Uiso 1 1 calc R U . . .
C41A C 0.8917(8) -0.2003(4) 0.6512(7) 0.113(6) Uani 0.559(11) 1 d D U P B 1
O17A O 0.8961(10) -0.2375(6) 0.6602(11) 0.179(11) Uani 0.559(11) 1 d D U P B 1
O18A O 0.9228(7) -0.1717(3) 0.6786(6) 0.165(7) Uani 0.559(11) 1 d D U P B 1
C42A C 0.8509(7) -0.1837(4) 0.6055(6) 0.104(5) Uani 0.559(11) 1 d D U P B 1
C43A C 0.8225(9) -0.2099(5) 0.5642(8) 0.119(7) Uani 0.559(11) 1 d D U P B 1
H43A H 0.8325 -0.2396 0.5639 0.143 Uiso 0.559(11) 1 calc R U P B 1
C44A C 0.7812(7) -0.1947(4) 0.5242(6) 0.096(5) Uani 0.559(11) 1 d D U P B 1
H44A H 0.7559 -0.2139 0.5022 0.115 Uiso 0.559(11) 1 calc R U P B 1
C45A C 0.7768(6) -0.1523(4) 0.5166(7) 0.071(4) Uani 0.559(11) 1 d D U P B 1
C46A C 0.8098(7) -0.1254(4) 0.5525(7) 0.121(5) Uani 0.559(11) 1 d D U P B 1
H46A H 0.8064 -0.0951 0.5470 0.145 Uiso 0.559(11) 1 calc R U P B 1
C47A C 0.8475(7) -0.1406(4) 0.5960(7) 0.115(5) Uani 0.559(11) 1 d D U P B 1
H47A H 0.8710 -0.1211 0.6193 0.138 Uiso 0.559(11) 1 calc R U P B 1
C41B C 0.9143(8) -0.2105(7) 0.6334(10) 0.123(7) Uani 0.441(11) 1 d D U P B 2
O17B O 0.9070(10) -0.2402(5) 0.6600(8) 0.122(8) Uani 0.441(11) 1 d D U P B 2
O18B O 0.9626(7) -0.1937(8) 0.6350(9) 0.182(9) Uani 0.441(11) 1 d D U P B 2
C42B C 0.8687(7) -0.1930(7) 0.5927(9) 0.114(6) Uani 0.441(11) 1 d D U P B 2
C43B C 0.8149(8) -0.2109(6) 0.5798(10) 0.105(7) Uani 0.441(11) 1 d D U P B 2
H43B H 0.8085 -0.2378 0.5954 0.126 Uiso 0.441(11) 1 calc R U P B 2
C44B C 0.7713(6) -0.1916(7) 0.5460(10) 0.105(6) Uani 0.441(11) 1 d D U P B 2
H44B H 0.7337 -0.2007 0.5449 0.126 Uiso 0.441(11) 1 calc R U P B 2
C45B C 0.7818(9) -0.1597(9) 0.5144(12) 0.099(7) Uani 0.441(11) 1 d D U P B 2
C46B C 0.8368(8) -0.1471(7) 0.5193(8) 0.120(6) Uani 0.441(11) 1 d D U P B 2
H46B H 0.8457 -0.1273 0.4938 0.144 Uiso 0.441(11) 1 calc R U P B 2
C47B C 0.8793(7) -0.1615(8) 0.5592(9) 0.138(7) Uani 0.441(11) 1 d D U P B 2
H47B H 0.9160 -0.1497 0.5633 0.165 Uiso 0.441(11) 1 calc R U P B 2
C51 C 0.8345(2) 0.13030(13) 0.57106(18) 0.0465(10) Uani 1 1 d . . . . .
C52 C 0.8650(2) 0.09381(14) 0.60188(19) 0.0501(10) Uani 1 1 d . . . . .
C53 C 0.8370(2) 0.06498(15) 0.6294(2) 0.0562(12) Uani 1 1 d . . . . .
H53 H 0.7973 0.0668 0.6255 0.067 Uiso 1 1 calc R U . . .
C54 C 0.86665(19) 0.03365(14) 0.6625(2) 0.0550(11) Uani 1 1 d . . . . .
H54 H 0.8472 0.0144 0.6813 0.066 Uiso 1 1 calc R U . . .
C55 C 0.92508(19) 0.03013(13) 0.66832(18) 0.0461(9) Uani 1 1 d . . . . .
C56 C 0.9518(2) 0.05755(15) 0.6388(2) 0.0536(11) Uani 1 1 d . . . . .
H56 H 0.9912 0.0545 0.6410 0.064 Uiso 1 1 calc R U . . .
C57 C 0.9225(2) 0.08963(14) 0.6059(2) 0.0534(11) Uani 1 1 d . . . . .
H57 H 0.9419 0.1085 0.5865 0.064 Uiso 1 1 calc R U . . .
C61 C 0.8433(2) -0.16962(13) 0.90240(18) 0.0451(10) Uani 1 1 d . . . . .
C62 C 0.87420(19) -0.14100(13) 0.87069(18) 0.0479(10) Uani 1 1 d . . . . .
C63 C 0.8445(2) -0.11482(16) 0.8306(2) 0.0596(12) Uani 1 1 d . . . . .
H63 H 0.8045 -0.1153 0.8230 0.072 Uiso 1 1 calc R U . . .
C64 C 0.8724(2) -0.08792(16) 0.8015(2) 0.0566(11) Uani 1 1 d . . . . .
H64 H 0.8515 -0.0695 0.7747 0.068 Uiso 1 1 calc R U . . .
C65 C 0.93100(17) -0.08755(12) 0.81094(17) 0.0418(9) Uani 1 1 d . . . . .
C66 C 0.9596(2) -0.11422(18) 0.8509(2) 0.0614(13) Uani 1 1 d . . . . .
H66 H 0.9997 -0.1146 0.8579 0.074 Uiso 1 1 calc R U . . .
C67 C 0.9320(2) -0.14028(17) 0.8810(2) 0.0617(13) Uani 1 1 d . . . . .
H67 H 0.9530 -0.1577 0.9087 0.074 Uiso 1 1 calc R U . . .
C71 C 0.8548(12) 0.0670(10) 0.4652(13) 0.336(15) Uiso 1 1 d D U . C 1
C72 C 0.9312(12) 0.0404(9) 0.4824(10) 0.310(12) Uiso 1 1 d . U . C 1
C73 C 0.8847(13) -0.0084(11) 0.5172(12) 0.341(14) Uiso 1 1 d . U . C 1
C81 C 0.9309(10) -0.2288(7) 0.8003(9) 0.125(6) Uiso 0.5 1 d . U P D 1
C82 C 0.8852(14) -0.2358(11) 0.8156(13) 0.180(10) Uiso 0.5 1 d . U P D 1
C84 C 0.9478(12) -0.3218(9) 0.7836(11) 0.156(9) Uiso 0.5 1 d . U P D 1
C92 C 0.8821(17) 0.1938(14) 0.7054(18) 0.217(14) Uiso 0.5 1 d . U P E 1
C93 C 0.9052(13) 0.1692(12) 0.7520(13) 0.179(11) Uiso 0.5 1 d . U P E 1
C94 C 0.8984(13) 0.1344(11) 0.7499(12) 0.172(10) Uiso 0.5 1 d . U P E 1
C101 C 0.4577(13) -0.1882(11) 0.5941(12) 0.161(10) Uiso 0.5 1 d . U P F 1
C102 C 0.5041(10) -0.2196(8) 0.6020(10) 0.140(7) Uiso 0.5 1 d . U P F 1
C104 C 0.6022(19) -0.2813(14) 0.5575(18) 0.243(16) Uiso 0.5 1 d . U P G 1
C106 C 0.5103(13) -0.3278(9) 0.5171(12) 0.164(9) Uiso 0.5 1 d . U P G 1
C107 C 0.5695(16) -0.3816(14) 0.5740(16) 0.231(15) Uiso 0.5 1 d . U P G 1
C112 C 0.7876(17) -0.0141(14) 0.2795(16) 0.242(16) Uiso 0.5 1 d D U P H 1
C113 C 0.8305(12) -0.0485(10) 0.3082(12) 0.172(9) Uiso 0.5 1 d . U P H 1
C114 C 0.8501(14) -0.0258(11) 0.3604(13) 0.186(11) Uiso 0.5 1 d . U P H 1
C115 C 0.8980(11) -0.0359(8) 0.3706(10) 0.146(8) Uiso 0.5 1 d . U P H 1
N71 N 0.8630(9) 0.0326(7) 0.4808(8) 0.258(7) Uiso 1 1 d . U . C 1
N83 N 0.9374(9) -0.2710(8) 0.8000(9) 0.160(7) Uiso 0.5 1 d . U P D 1
N105 N 0.5646(16) -0.3366(14) 0.5452(15) 0.262(14) Uiso 0.5 1 d . U P G 1
O1H O 0.7750(3) 0.1773(2) 0.4803(3) 0.0430(17) Uani 0.5 1 d . . P . .
O1O O 0.7669(3) 0.1967(2) 0.4851(3) 0.0427(16) Uani 0.5 1 d . . P . .
O2H O 0.6624(4) 0.2110(3) 0.4592(4) 0.043(2) Uani 0.5 1 d . . P . .
O2O O 0.6850(4) 0.2186(3) 0.4722(4) 0.045(2) Uani 0.5 1 d . . P . .
O3H O 0.6909(4) 0.2473(2) 0.5655(3) 0.0419(17) Uani 0.5 1 d . . P . .
O3O O 0.7050(4) 0.2487(2) 0.5479(3) 0.0437(18) Uani 0.5 1 d . . P . .
O4H O 0.8037(5) 0.2184(4) 0.5827(4) 0.044(2) Uani 0.5 1 d . . P . .
O4O O 0.7894(5) 0.2244(4) 0.5630(4) 0.043(2) Uani 0.5 1 d . . P . .
O5T O 0.65528(17) 0.20888(13) 0.34454(15) 0.0683(9) Uani 1 1 d . . . . .
O6T O 0.92151(16) 0.22576(12) 0.58041(16) 0.0653(9) Uani 1 1 d D . . . .
O11 O 0.70031(15) 0.14259(10) 0.40766(14) 0.0572(8) Uani 1 1 d . . . . .
O12 O 0.68868(14) 0.12861(9) 0.49148(13) 0.0507(7) Uani 1 1 d . . . . .
O13 O 0.72384(15) -0.17990(9) 0.12684(12) 0.0514(7) Uani 1 1 d . . . . .
O14 O 0.75508(16) -0.24425(10) 0.16184(13) 0.0569(8) Uani 1 1 d . . . . .
O15 O 0.41279(14) -0.23944(10) 0.48506(14) 0.0539(8) Uani 1 1 d . . . . .
O16 O 0.36986(14) -0.17710(9) 0.45304(13) 0.0516(7) Uani 1 1 d . . . . .
O21 O 0.78217(14) 0.13306(9) 0.56968(13) 0.0508(7) Uani 1 1 d . . . . .
O22 O 0.86336(14) 0.15624(10) 0.54979(14) 0.0546(8) Uani 1 1 d . . . . .
O23 O 0.79350(13) -0.17885(9) 0.88169(12) 0.0463(7) Uani 1 1 d . . . . .
O24 O 0.87047(14) -0.18194(9) 0.94771(12) 0.0470(7) Uani 1 1 d . . . . .
O31 O 0.8124(5) 0.0945(3) 0.4633(4) 0.180(3) Uiso 1 1 d D U . . .
O85 O 0.8791(5) -0.2555(4) 0.8597(5) 0.099(3) Uiso 0.5 1 d . U P D 1
O86 O 0.9710(10) -0.2104(8) 0.7780(10) 0.217(9) Uiso 0.5 1 d . U P D 1
O91 O 0.8831(6) 0.1860(5) 0.6685(6) 0.130(4) Uiso 0.5 1 d D U P E 1
O101 O 0.4379(10) -0.1617(8) 0.5799(9) 0.204(9) Uiso 0.5 1 d . U P F 1
O103 O 0.6370(14) -0.2417(11) 0.5838(13) 0.281(13) Uiso 0.5 1 d . U P G 1
O111 O 0.7517(17) -0.0013(13) 0.2358(16) 0.182(14) Uiso 0.25 1 d D . P H 1
O112 O 0.6762(18) -0.0554(14) 0.1253(17) 0.203(16) Uiso 0.25 1 d . . P I 1
Zr1 Zr 0.72804(2) 0.21512(2) 0.40975(2) 0.03997(13) Uani 1 1 d . . . . .
Zr2 Zr 0.71962(2) 0.18411(2) 0.54039(2) 0.03911(13) Uani 1 1 d . . . . .
Zr3 Zr 0.84733(2) 0.22113(2) 0.51279(2) 0.03869(13) Uani 1 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 -2 0.0300
1 0 -1 0.0970
-3 7 -2 0.0720
2 -5 2 0.0170
-3 -1 6 0.0320
1 1 1 0.0240
-4 1 -3 0.0590
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
C55 C01 C04 107.5(3) . .
C55 C01 C05 109.9(3) . .
C04 C01 C05 109.5(3) . .
C55 C01 C02 113.1(3) . .
C04 C01 C02 108.1(3) . .
C05 C01 C02 108.6(3) . .
C8 C1 C15 109.7(5) . .
C8 C1 C9 110.5(5) . .
C15 C1 C9 109.1(5) . .
C8 C1 C2 109.2(5) . .
C15 C1 C2 111.9(4) . .
C9 C1 C2 106.4(5) . .
C3 C2 C1 109.8(4) . .
C03 C02 C01 111.3(3) . .
C10 C3 C25 111.1(4) . .
C10 C3 C2 109.7(4) . .
C25 C3 C2 110.3(4) . .
C10 C3 C4 109.8(4) . .
C25 C3 C4 108.1(4) . .
C2 C3 C4 107.6(4) . .
C65 C03 C06 109.4(3) . .
C65 C03 C02 113.3(3) . .
C06 C03 C02 108.6(3) . .
C65 C03 C05 108.2(3) . 2_756
C06 C03 C05 108.7(3) . 2_756
C02 C03 C05 108.6(3) . 2_756
C01 C04 C01 111.5(4) . 2_756
C5 C4 C3 110.0(4) . .
C6 C5 C4 110.2(5) . .
C6 C5 C35 109.7(4) . .
C4 C5 C35 110.5(4) . .
C6 C5 C9 108.6(5) . .
C4 C5 C9 107.2(4) . .
C35 C5 C9 110.6(4) . .
C01 C05 C03 110.5(3) . 2_756
C03 C06 C03 111.0(4) 2_756 .
C5 C6 C7 111.5(5) . .
C45A C7 C6 110.2(7) . .
C45A C7 C8 109.6(6) . .
C6 C7 C8 108.3(5) . .
C45A C7 C10 111.3(9) . .
C6 C7 C10 109.0(4) . .
C8 C7 C10 108.3(4) . .
C6 C7 C45B 110.8(9) . .
C8 C7 C45B 116.7(11) . .
C10 C7 C45B 103.4(15) . .
C1 C8 C7 111.6(5) . .
C1 C9 C5 111.0(5) . .
C3 C10 C7 111.4(5) . .
O11 C11 O12 126.2(4) . .
O11 C11 C12 119.9(4) . .
O12 C11 C12 113.9(4) . .
C13 C12 C17 118.6(5) . .
C13 C12 C11 123.6(5) . .
C17 C12 C11 117.8(5) . .
C12 C13 C14 121.1(5) . .
C15 C14 C13 121.6(5) . .
C14 C15 C16 115.9(5) . .
C14 C15 C1 125.2(5) . .
C16 C15 C1 118.8(5) . .
C17 C16 C15 122.9(6) . .
C16 C17 C12 119.4(6) . .
O13 C21 O14 125.9(4) . .
O13 C21 C22 114.9(4) . .
O14 C21 C22 119.2(4) . .
C23 C22 C27 116.4(5) . .
C23 C22 C21 124.2(5) . .
C27 C22 C21 119.4(5) . .
C22 C23 C24 122.4(6) . .
C25 C24 C23 121.4(6) . .
C24 C25 C26 115.8(5) . .
C24 C25 C3 120.9(5) . .
C26 C25 C3 123.2(5) . .
C27 C26 C25 121.1(6) . .
C22 C27 C26 122.5(6) . .
O16 C31 O15 125.6(4) . .
O16 C31 C32 117.5(4) . .
O15 C31 C32 116.9(4) . .
C33 C32 C37 117.1(6) . .
C33 C32 C31 122.1(5) . .
C37 C32 C31 120.8(5) . .
C32 C33 C34 121.7(6) . .
C33 C34 C35 122.8(6) . .
C36 C35 C34 113.4(6) . .
C36 C35 C5 124.5(5) . .
C34 C35 C5 121.7(5) . .
C35 C36 C37 123.3(6) . .
C32 C37 C36 120.5(7) . .
O17A C41A O18A 123.6(15) . .
O17A C41A C42A 121.4(12) . .
O18A C41A C42A 114.9(11) . .
C43A C42A C47A 115.9(12) . .
C43A C42A C41A 123.1(11) . .
C47A C42A C41A 119.7(10) . .
C42A C43A C44A 122.4(12) . .
C45A C44A C43A 118.6(11) . .
C44A C45A C46A 119.1(11) . .
C44A C45A C7 117.0(10) . .
C46A C45A C7 123.8(10) . .
C45A C46A C47A 122.2(11) . .
C42A C47A C46A 119.4(11) . .
O17B C41B O18B 123.2(16) . .
O17B C41B C42B 121.1(12) . .
O18B C41B C42B 115.4(12) . .
C43B C42B C47B 115.3(12) . .
C43B C42B C41B 123.9(11) . .
C47B C42B C41B 120.0(11) . .
C42B C43B C44B 123.0(11) . .
C45B C44B C43B 119.2(12) . .
C44B C45B C46B 117.5(11) . .
C44B C45B C7 122.6(14) . .
C46B C45B C7 119.9(13) . .
C45B C46B C47B 123.1(12) . .
C42B C47B C46B 119.4(12) . .
O22 C51 O21 126.1(4) . .
O22 C51 C52 117.0(4) . .
O21 C51 C52 117.0(4) . .
C57 C52 C53 119.3(4) . .
C57 C52 C51 119.7(4) . .
C53 C52 C51 120.9(4) . .
C54 C53 C52 120.6(4) . .
C53 C54 C55 120.5(4) . .
C56 C55 C54 118.3(4) . .
C56 C55 C01 118.5(4) . .
C54 C55 C01 123.0(4) . .
C55 C56 C57 121.7(4) . .
C52 C57 C56 119.5(4) . .
O23 C61 O24 126.5(4) . .
O23 C61 C62 117.2(4) . .
O24 C61 C62 116.4(4) . .
C67 C62 C63 119.1(4) . .
C67 C62 C61 120.8(4) . .
C63 C62 C61 120.0(4) . .
C64 C63 C62 120.7(4) . .
C63 C64 C65 120.6(4) . .
C66 C65 C64 117.6(4) . .
C66 C65 C03 119.8(4) . .
C64 C65 C03 122.6(4) . .
C67 C66 C65 122.1(4) . .
C62 C67 C66 119.9(5) . .
N71 C71 O31 134(3) . .
C82 C81 N83 87(2) . .
C82 C81 O86 163(3) . .
N83 C81 O86 109(2) . .
C81 C82 O85 127(3) . .
C81 C82 N83 47.9(16) . .
O85 C82 N83 97(2) . .
O91 C92 C93 126(4) . .
C94 C93 C92 117(4) . .
O101 C101 C102 155(4) . .
O103 C104 N105 164(4) . .
O111 C112 C113 149(4) . .
C114 C113 C112 99(3) . .
C115 C114 C113 101(3) . .
C71 N71 C73 164(3) . .
C71 N71 C72 89(2) . .
C73 N71 C72 84.0(19) . .
C81 N83 C84 165(2) . .
C81 N83 C82 45.4(15) . .
C84 N83 C82 142(2) . .
C106 N105 C107 113(3) . .
C106 N105 C104 106(3) . .
C107 N105 C104 136(3) . .
O1O O1H Zr3 67.5(12) . .
O1O O1H Zr2 62.5(10) . .
Zr3 O1H Zr2 103.1(3) . .
O1O O1H Zr1 63.1(11) . .
Zr3 O1H Zr1 102.1(3) . .
Zr2 O1H Zr1 102.7(3) . .
O1H O1O Zr2 101.0(12) . .
O1H O1O Zr1 100.4(12) . .
Zr2 O1O Zr1 119.2(4) . .
O1H O1O Zr3 95.8(13) . .
Zr2 O1O Zr3 117.5(4) . .
Zr1 O1O Zr3 115.9(3) . .
O2O O2H Zr1 68.0(17) . .
O2O O2H Zr3 67.6(18) . 7_656
Zr1 O2H Zr3 105.1(4) . 7_656
O2O O2H Zr2 51.9(18) . .
Zr1 O2H Zr2 98.8(4) . .
Zr3 O2H Zr2 97.6(4) 7_656 .
O2H O2O Zr2 114(2) . .
O2H O2O Zr1 95.7(19) . .
Zr2 O2O Zr1 115.8(5) . .
O2H O2O Zr3 96.3(19) . 7_656
Zr2 O2O Zr3 114.3(5) . 7_656
Zr1 O2O Zr3 116.9(5) . 7_656
O3O O3H Zr2 66.3(12) . .
O3O O3H Zr3 60.9(13) . 7_656
Zr2 O3H Zr3 103.0(3) . 7_656
O3O O3H Zr1 65.7(14) . 7_656
Zr2 O3H Zr1 103.2(3) . 7_656
Zr3 O3H Zr1 101.5(3) 7_656 7_656
O3H O3O Zr3 103.5(15) . 7_656
O3H O3O Zr2 97.6(13) . .
Zr3 O3O Zr2 118.4(4) 7_656 .
O3H O3O Zr1 98.6(15) . 7_656
Zr3 O3O Zr1 116.6(4) 7_656 7_656
Zr2 O3O Zr1 116.3(4) . 7_656
O4O O4H Zr1 68(2) . 7_656
O4O O4H Zr3 66(2) . .
Zr1 O4H Zr3 105.2(4) 7_656 .
O4O O4H Zr2 56(2) . .
Zr1 O4H Zr2 100.0(4) 7_656 .
Zr3 O4H Zr2 99.2(4) . .
O4H O4O Zr1 97(2) . 7_656
O4H O4O Zr2 111(3) . .
Zr1 O4O Zr2 115.0(6) 7_656 .
O4H O4O Zr3 99(3) . .
Zr1 O4O Zr3 117.3(6) 7_656 .
Zr2 O4O Zr3 114.3(6) . .
C11 O11 Zr1 131.1(3) . .
C11 O12 Zr2 131.9(3) . .
C21 O13 Zr2 133.7(3) . 6
C21 O14 Zr1 132.7(3) . 4_645
C31 O15 Zr3 133.1(3) . 3_445
C31 O16 Zr2 133.3(3) . 5_656
C51 O21 Zr2 132.2(3) . .
C51 O22 Zr3 134.1(3) . .
C61 O23 Zr1 133.3(3) . 6_556
C61 O24 Zr3 133.0(3) . 6_556
O1O Zr1 O4O 91.5(3) . 7_656
O1O Zr1 O2O 60.1(4) . .
O4O Zr1 O2O 61.8(4) 7_656 .
O1O Zr1 O3O 60.2(3) . 7_656
O4O Zr1 O3O 62.1(4) 7_656 7_656
O2O Zr1 O3O 92.1(3) . 7_656
O1O Zr1 O5T 147.3(2) . .
O4O Zr1 O5T 98.4(3) 7_656 .
O2O Zr1 O5T 97.6(3) . .
O3O Zr1 O5T 150.4(2) 7_656 .
O1O Zr1 O23 86.4(2) . 6
O4O Zr1 O23 142.0(4) 7_656 6
O2O Zr1 O23 142.4(3) . 6
O3O Zr1 O23 84.5(2) 7_656 6
O5T Zr1 O23 103.66(14) . 6
O1O Zr1 O4H 106.3(3) . 7_656
O4O Zr1 O4H 14.9(3) 7_656 7_656
O2O Zr1 O4H 69.4(4) . 7_656
O3O Zr1 O4H 72.7(4) 7_656 7_656
O5T Zr1 O4H 84.6(3) . 7_656
O23 Zr1 O4H 142.6(4) 6 7_656
O1O Zr1 O2H 72.4(3) . .
O4O Zr1 O2H 69.1(4) 7_656 .
O2O Zr1 O2H 16.2(3) . .
O3O Zr1 O2H 108.1(3) 7_656 .
O5T Zr1 O2H 82.2(3) . .
O23 Zr1 O2H 144.0(3) 6 .
O4H Zr1 O2H 72.7(4) 7_656 .
O1O Zr1 O1H 16.49(19) . .
O4O Zr1 O1H 108.0(3) 7_656 .
O2O Zr1 O1H 70.5(4) . .
O3O Zr1 O1H 69.7(3) 7_656 .
O5T Zr1 O1H 139.9(2) . .
O23 Zr1 O1H 73.2(2) 6 .
O4H Zr1 O1H 122.8(3) 7_656 .
O2H Zr1 O1H 79.8(3) . .
O1O Zr1 O3H 71.0(3) . 7_656
O4O Zr1 O3H 70.6(4) 7_656 7_656
O2O Zr1 O3H 107.8(3) . 7_656
O3O Zr1 O3H 15.7(2) 7_656 7_656
O5T Zr1 O3H 141.6(2) . 7_656
O23 Zr1 O3H 72.9(2) 6 7_656
O4H Zr1 O3H 78.2(4) 7_656 7_656
O2H Zr1 O3H 123.7(3) . 7_656
O1H Zr1 O3H 77.1(3) . 7_656
O1O Zr1 O14 140.3(2) . 4_655
O4O Zr1 O14 81.6(3) 7_656 4_655
O2O Zr1 O14 140.5(3) . 4_655
O3O Zr1 O14 82.5(2) 7_656 4_655
O5T Zr1 O14 72.22(14) . 4_655
O23 Zr1 O14 76.33(12) 6 4_655
O4H Zr1 O14 71.7(3) 7_656 4_655
O2H Zr1 O14 137.5(3) . 4_655
O1H Zr1 O14 140.2(2) . 4_655
O3H Zr1 O14 69.8(2) 7_656 4_655
O1O Zr1 O11 80.1(2) . .
O4O Zr1 O11 142.9(4) 7_656 .
O2O Zr1 O11 83.1(3) . .
O3O Zr1 O11 135.9(2) 7_656 .
O5T Zr1 O11 73.29(14) . .
O23 Zr1 O11 73.98(12) 6 .
O4H Zr1 O11 142.0(4) 7_656 .
O2H Zr1 O11 73.9(3) . .
O1H Zr1 O11 67.4(2) . .
O3H Zr1 O11 136.9(2) 7_656 .
O14 Zr1 O11 126.79(12) 4_655 .
O1O Zr2 O3O 90.6(3) . .
O1O Zr2 O2O 60.5(4) . .
O3O Zr2 O2O 61.6(4) . .
O1O Zr2 O4O 62.2(4) . .
O3O Zr2 O4O 62.4(4) . .
O2O Zr2 O4O 95.1(3) . .
O1O Zr2 O12 86.1(2) . .
O3O Zr2 O12 141.6(3) . .
O2O Zr2 O12 84.0(3) . .
O4O Zr2 O12 143.1(3) . .
O1O Zr2 O13 142.6(2) . 6_556
O3O Zr2 O13 86.4(2) . 6_556
O2O Zr2 O13 143.5(3) . 6_556
O4O Zr2 O13 83.7(3) . 6_556
O12 Zr2 O13 118.06(11) . 6_556
O1O Zr2 O21 85.6(2) . .
O3O Zr2 O21 141.9(3) . .
O2O Zr2 O21 141.8(3) . .
O4O Zr2 O21 82.7(3) . .
O12 Zr2 O21 76.03(13) . .
O13 Zr2 O21 74.44(12) 6_556 .
O1O Zr2 O3H 106.7(3) . .
O3O Zr2 O3H 16.1(2) . .
O2O Zr2 O3H 71.8(4) . .
O4O Zr2 O3H 71.2(4) . .
O12 Zr2 O3H 140.9(2) . .
O13 Zr2 O3H 73.4(2) 6_556 .
O21 Zr2 O3H 140.2(2) . .
O1O Zr2 O16 140.6(2) . 5_656
O3O Zr2 O16 84.1(3) . 5_656
O2O Zr2 O16 83.1(3) . 5_656
O4O Zr2 O16 141.9(3) . 5_656
O12 Zr2 O16 74.77(12) . 5_656
O13 Zr2 O16 76.22(13) 6_556 5_656
O21 Zr2 O16 121.19(11) . 5_656
O3H Zr2 O16 72.2(2) . 5_656
O1O Zr2 O1H 16.5(2) . .
O3O Zr2 O1H 107.1(3) . .
O2O Zr2 O1H 70.9(4) . .
O4O Zr2 O1H 71.2(4) . .
O12 Zr2 O1H 73.7(2) . .
O13 Zr2 O1H 140.4(2) 6_556 .
O21 Zr2 O1H 72.4(2) . .
O3H Zr2 O1H 123.2(3) . .
O16 Zr2 O1H 140.7(2) 5_656 .
O1O Zr2 O4H 70.7(4) . .
O3O Zr2 O4H 70.5(4) . .
O2O Zr2 O4H 108.4(3) . .
O4O Zr2 O4H 13.3(3) . .
O12 Zr2 O4H 141.9(3) . .
O13 Zr2 O4H 73.2(3) 6_556 .
O21 Zr2 O4H 72.5(3) . .
O3H Zr2 O4H 76.3(4) . .
O16 Zr2 O4H 141.0(3) 5_656 .
O1H Zr2 O4H 76.7(4) . .
O1O Zr2 O2H 69.2(3) . .
O3O Zr2 O2H 70.1(3) . .
O2O Zr2 O2H 13.8(3) . .
O4O Zr2 O2H 108.9(3) . .
O12 Zr2 O2H 73.1(2) . .
O13 Zr2 O2H 142.2(3) 6_556 .
O21 Zr2 O2H 141.0(3) . .
O3H Zr2 O2H 77.3(3) . .
O16 Zr2 O2H 72.3(2) 5_656 .
O1H Zr2 O2H 76.5(3) . .
O4H Zr2 O2H 122.2(3) . .
O3O Zr3 O1O 60.7(3) 7_656 .
O3O Zr3 O4O 92.8(3) 7_656 .
O1O Zr3 O4O 61.4(4) . .
O3O Zr3 O2O 61.6(4) 7_656 7_656
O1O Zr3 O2O 91.5(3) . 7_656
O4O Zr3 O2O 61.3(4) . 7_656
O3O Zr3 O24 84.2(2) 7_656 6
O1O Zr3 O24 84.9(2) . 6
O4O Zr3 O24 142.2(4) . 6
O2O Zr3 O24 142.0(3) 7_656 6
O3O Zr3 O22 140.6(3) 7_656 .
O1O Zr3 O22 83.3(2) . .
O4O Zr3 O22 82.3(3) . .
O2O Zr3 O22 140.4(3) 7_656 .
O24 Zr3 O22 76.83(11) 6 .
O3O Zr3 O6T 147.6(2) 7_656 .
O1O Zr3 O6T 147.1(2) . .
O4O Zr3 O6T 93.5(3) . .
O2O Zr3 O6T 94.3(3) 7_656 .
O24 Zr3 O6T 108.92(13) 6 .
O22 Zr3 O6T 71.75(14) . .
O3O Zr3 O15 83.2(3) 7_656 3
O1O Zr3 O15 140.7(2) . 3
O4O Zr3 O15 141.3(4) . 3
O2O Zr3 O15 83.6(3) 7_656 3
O24 Zr3 O15 75.92(12) 6 3
O22 Zr3 O15 123.79(11) . 3
O6T Zr3 O15 72.20(14) . 3
O3O Zr3 O1H 71.1(3) 7_656 .
O1O Zr3 O1H 16.78(19) . .
O4O Zr3 O1H 71.4(4) . .
O2O Zr3 O1H 108.3(3) 7_656 .
O24 Zr3 O1H 72.1(2) 6 .
O22 Zr3 O1H 70.3(2) . .
O6T Zr3 O1H 140.6(2) . .
O15 Zr3 O1H 140.4(2) 3 .
O3O Zr3 O3H 15.6(2) 7_656 7_656
O1O Zr3 O3H 70.7(3) . 7_656
O4O Zr3 O3H 108.4(3) . 7_656
O2O Zr3 O3H 70.8(4) 7_656 7_656
O24 Zr3 O3H 72.3(2) 6 7_656
O22 Zr3 O3H 140.9(2) . 7_656
O6T Zr3 O3H 141.3(2) . 7_656
O15 Zr3 O3H 70.8(2) 3 7_656
O1H Zr3 O3H 77.7(3) . 7_656
O3O Zr3 O2H 73.6(3) 7_656 7_656
O1O Zr3 O2H 107.2(3) . 7_656
O4O Zr3 O2H 68.4(4) . 7_656
O2O Zr3 O2H 16.1(3) 7_656 7_656
O24 Zr3 O2H 143.9(3) 6 7_656
O22 Zr3 O2H 137.1(3) . 7_656
O6T Zr3 O2H 79.4(3) . 7_656
O15 Zr3 O2H 73.5(3) 3 7_656
O1H Zr3 O2H 124.0(3) . 7_656
O3H Zr3 O2H 79.8(3) 7_656 7_656
O3O Zr3 O4H 107.4(3) 7_656 .
O1O Zr3 O4H 72.1(4) . .
O4O Zr3 O4H 14.7(3) . .
O2O Zr3 O4H 68.5(4) 7_656 .
O24 Zr3 O4H 143.4(3) 6 .
O22 Zr3 O4H 72.6(3) . .
O6T Zr3 O4H 80.1(3) . .
O15 Zr3 O4H 138.8(4) 3 .
O1H Zr3 O4H 78.9(4) . .
O3H Zr3 O4H 122.9(3) 7_656 .
O2H Zr3 O4H 71.8(4) 7_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C01 C55 1.527(6) .
C01 C04 1.529(5) .
C01 C05 1.534(5) .
C01 C02 1.541(5) .
C1 C8 1.511(10) .
C1 C15 1.524(7) .
C1 C9 1.539(8) .
C1 C2 1.557(6) .
C2 C3 1.552(6) .
C02 C03 1.541(6) .
C3 C10 1.508(8) .
C3 C25 1.540(6) .
C3 C4 1.554(7) .
C03 C65 1.531(5) .
C03 C06 1.539(5) .
C03 C05 1.546(6) 2_756
C04 C01 1.529(5) 2_756
C4 C5 1.535(6) .
C5 C6 1.532(9) .
C5 C35 1.544(7) .
C5 C9 1.548(7) .
C05 C03 1.546(6) 2_756
C06 C03 1.539(5) 2_756
C6 C7 1.527(8) .
C7 C45A 1.521(13) .
C7 C8 1.533(8) .
C7 C10 1.538(7) .
C7 C45B 1.645(14) .
C11 O11 1.255(6) .
C11 O12 1.270(5) .
C11 C12 1.512(6) .
C12 C13 1.349(7) .
C12 C17 1.397(8) .
C13 C14 1.390(7) .
C14 C15 1.375(7) .
C15 C16 1.388(8) .
C16 C17 1.362(8) .
C21 O13 1.263(6) .
C21 O14 1.263(6) .
C21 C22 1.483(6) .
C22 C23 1.315(8) .
C22 C27 1.367(8) .
C23 C24 1.416(9) .
C24 C25 1.355(8) .
C25 C26 1.380(9) .
C26 C27 1.380(9) .
C31 O16 1.265(6) .
C31 O15 1.280(5) .
C31 C32 1.490(6) .
C32 C33 1.342(8) .
C32 C37 1.353(8) .
C33 C34 1.365(9) .
C34 C35 1.371(8) .
C35 C36 1.358(10) .
C36 C37 1.383(10) .
C41A O17A 1.175(15) .
C41A O18A 1.273(13) .
C41A C42A 1.457(16) .
C42A C43A 1.392(16) .
C42A C47A 1.356(15) .
C43A C44A 1.357(14) .
C44A C45A 1.327(15) .
C45A C46A 1.368(16) .
C46A C47A 1.365(17) .
C41B O17B 1.176(15) .
C41B O18B 1.274(13) .
C41B C42B 1.456(16) .
C42B C43B 1.392(16) .
C42B C47B 1.355(15) .
C43B C44B 1.356(15) .
C44B C45B 1.330(15) .
C45B C46B 1.371(17) .
C46B C47B 1.365(17) .
C51 O22 1.259(5) .
C51 O21 1.266(5) .
C51 C52 1.483(6) .
C52 C57 1.384(7) .
C52 C53 1.394(6) .
C53 C54 1.384(6) .
C54 C55 1.399(6) .
C55 C56 1.381(6) .
C56 C57 1.396(6) .
C61 O23 1.247(6) .
C61 O24 1.264(6) .
C61 C62 1.500(5) .
C62 C67 1.374(7) .
C62 C63 1.384(7) .
C63 C64 1.382(6) .
C64 C65 1.391(6) .
C65 C66 1.382(7) .
C66 C67 1.377(6) .
C71 N71 1.14(3) .
C71 O31 1.327(18) .
C72 N71 1.66(3) .
C73 N71 1.60(3) .
C81 C82 1.27(3) .
C81 N83 1.32(3) .
C81 O86 1.35(3) .
C82 O85 1.31(3) .
C82 N83 1.78(4) .
C84 N83 1.66(3) .
C92 O91 0.98(4) .
C92 C93 1.42(4) .
C93 C94 1.09(4) .
C101 O101 0.98(3) .
C101 C102 1.47(3) .
C104 O103 1.56(5) .
C104 N105 1.94(5) .
C106 N105 1.39(4) .
C107 N105 1.57(5) .
C112 O111 1.32(3) .
C112 C113 1.56(5) .
C113 C114 1.49(4) .
C114 C115 1.18(3) .
O1H O1O 0.649(6) .
O1H Zr3 2.236(8) .
O1H Zr2 2.244(7) .
O1H Zr1 2.248(8) .
O1O Zr2 2.028(7) .
O1O Zr1 2.038(8) .
O1O Zr3 2.075(8) .
O2H O2O 0.626(9) .
O2H Zr1 2.228(10) .
O2H Zr3 2.247(10) 7_656
O2H Zr2 2.389(11) .
O2O Zr2 2.062(11) .
O2O Zr1 2.077(10) .
O2O Zr3 2.090(11) 7_656
O3H O3O 0.620(7) .
O3H Zr2 2.215(8) .
O3H Zr3 2.242(8) 7_656
O3H Zr1 2.259(9) 7_656
O3O Zr3 2.015(9) 7_656
O3O Zr2 2.046(8) .
O3O Zr1 2.082(9) 7_656
O4H O4O 0.577(11) .
O4H Zr1 2.220(12) 7_656
O4H Zr3 2.252(12) .
O4H Zr2 2.354(13) .
O4O Zr1 2.070(12) 7_656
O4O Zr2 2.087(14) .
O4O Zr3 2.088(13) .
O5T Zr1 2.168(4) .
O6T Zr3 2.224(4) .
O11 Zr1 2.342(3) .
O12 Zr2 2.164(3) .
O13 Zr2 2.186(3) 6
O14 Zr1 2.319(3) 4_645
O15 Zr3 2.230(3) 3_445
O16 Zr2 2.222(3) 5_656
O21 Zr2 2.211(3) .
O22 Zr3 2.220(3) .
O23 Zr1 2.182(3) 6_556
O24 Zr3 2.217(3) 6_556
Zr1 O4O 2.070(12) 7_656
Zr1 O3O 2.082(9) 7_656
Zr1 O23 2.182(3) 6
Zr1 O4H 2.220(12) 7_656
Zr1 O3H 2.259(9) 7_656
Zr1 O14 2.319(3) 4_655
Zr2 O13 2.185(3) 6_556
Zr2 O16 2.222(3) 5_656
Zr3 O3O 2.015(9) 7_656
Zr3 O2O 2.090(11) 7_656
Zr3 O24 2.217(3) 6
Zr3 O15 2.230(3) 3
Zr3 O3H 2.242(8) 7_656
Zr3 O2H 2.247(10) 7_656
