#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/40/4344088.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_4344088
loop_
_publ_author_name
'Gutov, Oleksii V.'
'Hevia, Miguel González'
'Escudero-Adán, Eduardo C'
'Shafir, Alexandr'
_publ_section_title
;
 Metal-Organic Framework (MOF) Defects under Control: Insights into the
 Missing Linker Sites and Their Implication in the Reactivity of
 Zirconium-Based Frameworks.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8396
_journal_page_last               8400
_journal_paper_doi               10.1021/acs.inorgchem.5b01053
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C84 H48 O32 Zr6'
_chemical_formula_weight         2116.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.812(2)
_cell_length_b                   26.812(2)
_cell_length_c                   26.812(2)
_cell_measurement_temperature    100(2)
_cell_volume                     19275(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 200
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1637
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36396
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_min         2.519
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.729
_exptl_crystal_description       Unknown
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
TITL AGx97_67  F m -3 m     R = 0.07
CELL   26.8120   26.8120   26.8120     90.00     90.00     90.00
SPGR Fm-3m
Q101 0.407 0.093 0.093 !       3.46 eA-3
Q102 0.093 0.500 0.000 !       2.41 eA-3
C103 0.633 0.133 0.133 !       2.22 eA-3
C104 0.329 0.148 0.170 !       1.67 eA-3
C105 0.270 0.500 0.000 !       1.58 eA-3
C106 0.385 0.115 0.115 !       1.33 eA-3
C107 0.819 0.228 0.177 !       1.22 eA-3
C108 0.649 0.352 0.148 !       1.20 eA-3
C109 0.288 0.212 0.212 !       1.08 eA-3
C110 0.866 0.134 0.134 !       1.01 eA-3
C111 0.298 0.181 0.181 !       1.01 eA-3
C112 0.815 0.256 0.189 !       0.97 eA-3
Q113 0.592 0.188-0.002 !       0.95 eA-3
Q114 0.156 0.484 0.156 !       0.93 eA-3
C115 0.823 0.041 0.041 !       0.92 eA-3
C116 0.235 0.235 0.235 !       0.89 eA-3
C117 0.934 0.174 0.066 !       0.89 eA-3
C118 0.500 0.500 0.000 !       0.89 eA-3
C119 0.868 0.272 0.157 !       0.88 eA-3
Q120 0.572 0.133-0.001 !       0.87 eA-3
C121 0.925 0.208 0.077 !       0.86 eA-3
C122 0.348 0.209 0.186 !       0.85 eA-3
C123 0.839 0.163 0.193 !       0.84 eA-3
C124 0.554 0.296 0.058 !       0.84 eA-3
C125 0.750 0.209 0.209 !       0.83 eA-3
C126 0.895 0.136 0.098 !       0.82 eA-3
C127 0.164 0.235 0.166 !       0.79 eA-3
C128 0.183 0.183 0.183 !       0.78 eA-3
C129 0.685 0.311 0.120 !       0.78 eA-3
C130 0.849 0.206 0.194 !       0.76 eA-3
C131 0.789 0.135 0.135 !       0.75 eA-3
Q132 0.357 0.211-0.003 !       0.73 eA-3
C133 0.158 0.342 0.232 !       0.72 eA-3
C134 0.354 0.500 0.000 !       0.72 eA-3
C135 0.680 0.116 0.194 !       0.71 eA-3
Q136 1.000 0.500 0.000 !       0.71 eA-3
Q137 0.021 0.275 0.225 !       0.70 eA-3
C138 0.014 0.164 0.000 !       0.69 eA-3
C139 0.821 0.120 0.108 !       0.67 eA-3
C140 0.036 0.036 0.036 !       0.66 eA-3
C141 0.792 0.022 0.054 !       0.66 eA-3
C142 0.168 0.250 0.250 !       0.64 eA-3
C143 0.138 0.141 0.091 !       0.64 eA-3
C144 0.371 0.257 0.157 !       0.64 eA-3
C145 0.282 0.214 0.148 !       0.61 eA-3
Q146 0.540 0.040 0.040 !       0.61 eA-3
C147 0.796 0.134 0.167 !       0.60 eA-3
Q148 0.414 0.064 0.064 !       0.59 eA-3
Q149 0.086 0.936 0.436 !       0.59 eA-3
Q150 0.586 0.936 0.936 !       0.59 eA-3
C151 0.963 0.155 0.078 !       0.59 eA-3
C152 0.668 0.403 0.097 !       0.59 eA-3
C153 0.492 0.348 0.152 !       0.58 eA-3
C154 0.376 0.125 0.234 !       0.56 eA-3
Q155 0.500 0.365 0.179 !       0.56 eA-3
C156 0.274 0.279 0.196 !       0.55 eA-3
C157 0.236 0.265 0.139 !       0.55 eA-3
Q158 0.500 0.099 0.229 !       0.54 eA-3
C159 0.538 0.483 0.017 !       0.54 eA-3
C160 0.131 0.147 0.177 !       0.53 eA-3
C161 0.599 0.248 0.100 !       0.53 eA-3
C162 0.282 0.266 0.154 !       0.53 eA-3
C163 0.587 0.391 0.096 !       0.53 eA-3
Q164 0.500 0.095 0.046 !       0.52 eA-3
C165 0.781 0.391 0.219 !       0.51 eA-3
C166 0.295 0.250 0.250 !       0.51 eA-3
Q167 1.000 0.255 0.181 !       0.51 eA-3
Q168 0.076 0.311 0.202 !       0.50 eA-3
Q169 0.465 0.244 0.177 !       0.50 eA-3
;
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1125
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                805
_reflns_number_total             1125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01053_si_002.cif
_cod_data_source_block           agx97_67_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4344088.cif.
;
_cod_original_cell_volume        19275(5)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4344088
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.933
_shelxl_version_number           2014-3
_platon_squeeze_void_probe_radius 1.20
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.0000 0.40754(2) 0.0000 0.0071(2) Uani 1 8 d S T P . .
O1 O 0.07234(9) 0.36784(9) 0.0000 0.0163(5) Uani 1 2 d S T P A .
C1 C 0.11751(13) 0.38249(13) 0.0000 0.0174(10) Uani 1 4 d S T P . .
C2 C 0.15685(14) 0.34315(14) 0.0000 0.0309(12) Uani 1 4 d DS TU P A .
C3 C 0.1444(2) 0.29416(16) 0.01230(17) 0.0355(14) Uani 0.5 1 d D U P . .
H3 H 0.1119 0.2883 0.0251 0.043 Uiso 0.5 1 d R U P A .
C4 C 0.18080(16) 0.2580(2) 0.01226(17) 0.0384(14) Uani 0.5 1 d D U P A .
H4 H 0.1736 0.2272 0.0282 0.046 Uiso 0.5 1 d R U P . .
C5 C 0.23025(16) 0.26975(16) 0.0000 0.0434(15) Uani 1 4 d DS TU P . .
O2 O 0.05151(17) 0.44849(17) -0.05151(17) 0.0075(13) Uani 0.55 6 d S T P A 1
O3 O 0.0379(2) 0.4621(2) -0.0379(2) 0.0075(13) Uani 0.45 6 d S T P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Zr1 O3 59.4(3) . 98
O3 Zr1 O3 89.0(6) . 3
O3 Zr1 O3 59.4(3) 98 3
O3 Zr1 O3 59.4(3) . 100
O3 Zr1 O3 89.0(6) 98 100
O3 Zr1 O3 59.4(3) 3 100
O3 Zr1 O1 84.7(2) . 21
O3 Zr1 O1 141.05(6) 98 21
O3 Zr1 O1 141.05(6) 3 21
O3 Zr1 O1 84.7(2) 100 21
O3 Zr1 O1 141.05(6) . 3
O3 Zr1 O1 141.05(6) 98 3
O3 Zr1 O1 84.7(2) 3 3
O3 Zr1 O1 84.7(2) 100 3
O1 Zr1 O1 76.62(6) 21 3
O3 Zr1 O1 141.05(6) . 23
O3 Zr1 O1 84.7(2) 98 23
O3 Zr1 O1 84.7(2) 3 23
O3 Zr1 O1 141.05(6) 100 23
O1 Zr1 O1 122.49(13) 21 23
O1 Zr1 O1 76.62(6) 3 23
O3 Zr1 O1 84.7(2) . .
O3 Zr1 O1 84.7(2) 98 .
O3 Zr1 O1 141.05(6) 3 .
O3 Zr1 O1 141.05(6) 100 .
O1 Zr1 O1 76.62(6) 21 .
O1 Zr1 O1 122.49(13) 3 .
O1 Zr1 O1 76.62(6) 23 .
O1 Zr1 O2 140.91(4) 21 98
O1 Zr1 O2 140.91(4) 3 98
O1 Zr1 O2 72.27(15) 23 98
O1 Zr1 O2 72.27(15) . 98
O1 Zr1 O2 72.27(15) 21 100
O1 Zr1 O2 72.27(15) 3 100
O1 Zr1 O2 140.91(4) 23 100
O1 Zr1 O2 140.91(4) . 100
O2 Zr1 O2 121.3(4) 98 100
O1 Zr1 O2 140.91(4) 21 3
O1 Zr1 O2 72.27(15) 3 3
O1 Zr1 O2 72.27(15) 23 3
O1 Zr1 O2 140.91(4) . 3
O2 Zr1 O2 76.10(16) 98 3
O2 Zr1 O2 76.10(16) 100 3
O1 Zr1 O2 72.27(15) 21 .
O1 Zr1 O2 140.91(4) 3 .
O1 Zr1 O2 140.91(4) 23 .
O1 Zr1 O2 72.27(15) . .
O2 Zr1 O2 76.10(16) 98 .
O2 Zr1 O2 76.10(16) 100 .
O2 Zr1 O2 121.3(4) 3 .
C1 O1 Zr1 133.3(2) . .
O1 C1 O1 125.9(4) . 181
O1 C1 C2 117.0(2) . .
O1 C1 C2 117.0(2) 181 .
C3 C2 C3 120.5(6) 86 .
C3 C2 C3 27.4(4) 86 181
C3 C2 C3 113.3(6) . 181
C3 C2 C3 113.3(6) 86 98
C3 C2 C3 27.4(4) . 98
C3 C2 C3 120.4(6) 181 98
C3 C2 C1 119.8(3) 86 .
C3 C2 C1 119.8(3) . .
C3 C2 C1 119.8(3) 181 .
C3 C2 C1 119.8(3) 98 .
C3 C3 C4 89.95(8) 98 .
C3 C3 C2 76.33(19) 98 .
C4 C3 C2 119.6(5) . .
C3 C3 C4 64.4(3) 98 98
C4 C3 C4 25.5(3) . 98
C2 C3 C4 110.1(5) . 98
C4 C4 C3 90.05(8) 98 .
C4 C4 C5 76.45(19) 98 .
C3 C4 C5 120.8(6) . .
C4 C4 C3 64.4(3) 98 98
C3 C4 C3 25.6(3) . 98
C5 C4 C3 111.1(5) . 98
C4 C5 C4 118.7(7) . 86
C4 C5 C4 27.1(4) . 98
C4 C5 C4 111.8(6) 86 98
C4 C5 C4 111.8(6) . 181
C4 C5 C4 27.1(4) 86 181
C4 C5 C4 118.8(7) 98 181
C4 C5 C5 120.6(3) . 169
C4 C5 C5 120.6(3) 86 169
C4 C5 C5 120.6(3) 98 169
C4 C5 C5 120.6(3) 181 169
Zr1 O2 Zr1 103.0(2) 177 29_554
Zr1 O2 Zr1 103.0(2) 177 .
Zr1 O2 Zr1 103.0(2) 29_554 .
Zr1 O3 Zr1 117.46(15) 177 29_554
Zr1 O3 Zr1 117.46(15) 177 .
Zr1 O3 Zr1 117.46(15) 29_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O3 2.0509(17) .
Zr1 O3 2.0509(17) 98
Zr1 O3 2.0509(16) 3
Zr1 O3 2.0509(16) 100
Zr1 O1 2.212(2) 21
Zr1 O1 2.212(2) 3
Zr1 O1 2.212(2) 23
Zr1 O1 2.212(2) .
Zr1 O2 2.241(3) 98
Zr1 O2 2.241(3) 100
Zr1 O2 2.241(3) 3
Zr1 O2 2.241(3) .
O1 C1 1.273(3) .
C1 O1 1.273(3) 181
C1 C2 1.492(7) .
C2 C3 1.395(4) 86
C2 C3 1.395(4) .
C2 C3 1.395(4) 181
C2 C3 1.395(4) 98
C3 C3 0.660(9) 98
C3 C4 1.376(7) .
C3 C4 1.526(8) 98
C4 C4 0.657(9) 98
C4 C5 1.402(4) .
C4 C3 1.525(8) 98
C5 C4 1.402(4) 86
C5 C4 1.402(4) 98
C5 C4 1.402(4) 181
C5 C5 1.498(12) 169
O2 Zr1 2.241(3) 177
O2 Zr1 2.241(3) 29_554
O3 Zr1 2.0509(17) 177
O3 Zr1 2.0509(17) 29_554
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_4
Zr1 O1 C1 O1 0.0 . 181
Zr1 O1 C1 C2 180.0 . .
O1 C1 C2 C3 164.2(2) . 86
O1 C1 C2 C3 -15.8(2) 181 86
O1 C1 C2 C3 -15.8(2) . .
O1 C1 C2 C3 164.2(2) 181 .
O1 C1 C2 C3 -164.2(2) . 181
O1 C1 C2 C3 15.8(2) 181 181
O1 C1 C2 C3 15.8(2) . 98
O1 C1 C2 C3 -164.2(2) 181 98
C3 C2 C3 C3 -81.99(14) 86 98
C3 C2 C3 C3 -111.7(4) 181 98
C1 C2 C3 C3 98.01(14) . 98
C3 C2 C3 C4 0.00(2) 86 .
C3 C2 C3 C4 -29.7(4) 181 .
C3 C2 C3 C4 82.00(14) 98 .
C1 C2 C3 C4 180.00(2) . .
C3 C2 C3 C4 -26.2(3) 86 98
C3 C2 C3 C4 -55.9(6) 181 98
C3 C2 C3 C4 55.8(4) 98 98
C1 C2 C3 C4 153.8(3) . 98
C3 C3 C4 C4 -0.005(2) 98 98
C2 C3 C4 C4 -74.2(2) . 98
C3 C3 C4 C5 74.2(2) 98 .
C2 C3 C4 C5 0.00(5) . .
C4 C3 C4 C5 74.2(2) 98 .
C2 C3 C4 C3 -74.2(2) . 98
C4 C3 C4 C3 0.005(3) 98 98
C4 C4 C5 C4 81.80(14) 98 86
C3 C4 C5 C4 0.00(2) . 86
C3 C4 C5 C4 26.5(3) 98 86
C3 C4 C5 C4 -81.80(15) . 98
C3 C4 C5 C4 -55.3(4) 98 98
C4 C4 C5 C4 110.9(4) 98 181
C3 C4 C5 C4 29.1(4) . 181
C3 C4 C5 C4 55.6(6) 98 181
C4 C4 C5 C5 -98.20(14) 98 169
C3 C4 C5 C5 180.00(2) . 169
C3 C4 C5 C5 -153.5(3) 98 169
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 -0.007 -0.004 12277 2373 ' '
#BEGIN Loops that were not found in dictionaries:
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 1 1.315
0 0 2 1.519
0 2 2 2.148
0 0 8 6.087
#END Loops that were not found in dictionaries
