#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:36:37 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/30/4003038.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_4003038
loop_
_publ_author_name
'Chen, Cheng-Xia'
'Wei, Zhang-Wen'
'Cao, Chen-Chen'
'Yin, Shao-Yun'
'Qiu, Qian-Feng'
'Zhu, Neng-Xiu'
'Xiong, Yang-Yang'
'Jiang, Ji-Jun'
'Pan, Mei'
'Su, Cheng-Yong'
_publ_section_title
;
 All Roads Lead to Rome: Tuning the Luminescence of a Breathing Catenated
 Zr-MOF by Programmable Multiplexing Pathways
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5550
_journal_paper_doi               10.1021/acs.chemmater.9b01258
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'C108 H64 O32 Zr6 [+ solvent]'
_chemical_formula_sum            'C108 H64 O32 Zr6'
_chemical_formula_weight         2420.91
_chemical_name_common            LIFM-114-Toluene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.6952(15)
_cell_length_b                   41.2943(11)
_cell_length_c                   16.8339(6)
_cell_measurement_reflns_used    7581
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.2550
_cell_measurement_theta_min      4.4440
_cell_volume                     18557.0(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -75.00  39.00   1.00   70.00    --  -41.14  19.00  60.00  114
  2  ω      4.00  31.00   1.00   70.00    --   41.14 -99.00 -90.00   27
  3  ω     78.00 160.00   1.00   72.00    --   89.96  61.00-180.00   82
  4  ω    102.00 138.00   1.00   72.00    --   89.96 125.00  30.00   36
  5  ω    124.00 158.00   1.00   72.00    --   89.96 125.00-180.00   34
  6  ω     97.00 160.00   1.00   72.00    --   89.96 125.00  90.00   63
  7  ω     72.00 109.00   1.00   72.00    --   89.96  30.00-180.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0475539000
_diffrn_orient_matrix_UB_12      -0.0202901000
_diffrn_orient_matrix_UB_13      0.0144380000
_diffrn_orient_matrix_UB_21      0.0061350000
_diffrn_orient_matrix_UB_22      -0.0157258000
_diffrn_orient_matrix_UB_23      -0.0824224000
_diffrn_orient_matrix_UB_31      0.0320752000
_diffrn_orient_matrix_UB_32      -0.0270795000
_diffrn_orient_matrix_UB_33      0.0371522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22133
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        65.362
_diffrn_reflns_theta_max         65.362
_diffrn_reflns_theta_min         3.283
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.867
_exptl_crystal_description       Rod
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL exp_2229 in Cmcm
CELL   26.6952   41.2943   16.8339     90.00     90.00     90.00
SPGR Cmcm
# Solvent Accessible Volume =     10377
# Electrons Found in S.A.V. =      2491
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.329 0.242 0.243 !       3.20 eA-3
C102 0.500 0.078 0.247 !       2.70 eA-3
C103 0.689 0.148 0.247 !       2.35 eA-3
C104 0.734 0.156 0.259 !       2.28 eA-3
C105 0.659 0.313 0.249 !       2.27 eA-3
C106 0.485 0.406 0.250 !       2.18 eA-3
C107 0.828 0.156 0.254 !       1.85 eA-3
C108 0.679 0.336 0.253 !       1.85 eA-3
C109 1.000 0.484 0.254 !       1.76 eA-3
C110 0.500 0.031 0.251 !       1.63 eA-3
C111 1.000 0.330 0.013 !       1.60 eA-3
Q112 0.500 0.133 0.250 !       1.47 eA-3
C113 0.597 0.461 0.249 !       1.38 eA-3
C114 0.500 0.014 0.147 !       1.36 eA-3
Q115 0.086 0.268 0.110 !       1.36 eA-3
C116 0.977 0.160 0.340 !       1.35 eA-3
C117 1.000 0.324 0.160 !       1.35 eA-3
C118 0.742 0.176 0.209 !       1.30 eA-3
C119 0.500 0.417 0.467 !       1.29 eA-3
C120 0.614 0.445 0.251 !       1.27 eA-3
C121 0.704 0.244 0.477 !       1.26 eA-3
C122 0.828 0.352 0.248 !       1.26 eA-3
C123 1.000 0.321 0.222 !       1.25 eA-3
C124 0.795 0.203 0.172 !       1.25 eA-3
C125 0.909 0.383 0.251 !       1.25 eA-3
C126 1.000 0.141 0.380 !       1.23 eA-3
C127 0.219 0.352 0.249 !       1.23 eA-3
C128 0.532 0.039 0.266 !       1.23 eA-3
C129 0.585 0.465 0.312 !       1.22 eA-3
C130 0.431 0.430 0.255 !       1.22 eA-3
C131 1.000 0.198 0.476 !       1.20 eA-3
C132 1.000 0.171 0.115 !       1.19 eA-3
C133 0.423 0.414 0.248 !       1.19 eA-3
C134 0.381 0.063 0.250 !       1.18 eA-3
C135 0.298 0.375 0.246 !       1.16 eA-3
C136 0.953 0.148 0.244 !       1.15 eA-3
C137 0.464 0.022 0.291 !       1.15 eA-3
C138 0.446 0.461 0.255 !       1.15 eA-3
Q139 0.477 0.336 0.245 !       1.14 eA-3
C140 0.036 0.476 0.803 !       1.14 eA-3
C141 0.702 0.328 0.254 !       1.13 eA-3
C142 1.000 0.134 0.321 !       1.12 eA-3
C143 0.969 0.114 0.180 !       1.12 eA-3
C144 0.843 0.180 0.284 !       1.11 eA-3
C145 0.780 0.289 0.073 !       1.11 eA-3
C146 1.000 0.376 0.375 !       1.09 eA-3
C147 0.685 0.322 0.215 !       1.07 eA-3
C148 0.822 0.312 0.249 !       1.07 eA-3
C149 0.446 0.031 0.186 !       1.06 eA-3
C150 1.000 0.222 0.060 !       1.06 eA-3
C151 0.569 0.031 0.250 !       1.06 eA-3
C152 0.960 0.137 0.151 !       1.06 eA-3
Q153 0.969 0.211 0.483 !       1.05 eA-3
C154 0.500 0.102 0.243 !       1.05 eA-3
C155 0.459 0.016 0.254 !       1.04 eA-3
C156 0.507 0.008 0.248 !       1.03 eA-3
Q157 0.929 0.246 0.460 !       1.03 eA-3
C158 0.737 0.352 0.253 !       1.03 eA-3
C159 1.000 0.071 0.449 !       1.02 eA-3
C160 0.875 0.344 0.254 !       1.01 eA-3
C161 0.750 0.370 0.217 !       1.00 eA-3
C162 0.211 0.145 0.282 !       1.00 eA-3
C163 1.000 0.353 0.051 !       1.00 eA-3
C164 0.289 0.349 0.780 !       1.00 eA-3
C165 0.975 0.078 0.241 !       1.00 eA-3
C166 0.562 0.022 0.330 !       0.99 eA-3
C167 0.622 0.451 0.214 !       0.98 eA-3
Q168 0.288 0.242 0.254 !       0.98 eA-3
C169 0.447 0.045 0.294 !       0.98 eA-3
C170 0.476 0.463 0.127 !       0.98 eA-3
C171 0.027 0.469 0.836 !       0.98 eA-3
C172 1.000 0.461 0.015 !       0.98 eA-3
Q173 1.000 0.255 0.484 !       0.97 eA-3
C174 0.969 0.023 0.250 !       0.97 eA-3
C175 1.000 0.468 0.153 !       0.97 eA-3
C176 0.462 0.485 0.393 !       0.96 eA-3
C177 0.025 0.068 0.507 !       0.96 eA-3
C178 0.539 0.459 0.311 !       0.96 eA-3
C179 1.000 0.110 0.180 !       0.96 eA-3
C180 0.038 0.312 0.253 !       0.96 eA-3
C181 0.438 0.366 0.803 !       0.96 eA-3
C182 0.062 0.134 0.197 !       0.96 eA-3
C183 0.857 0.164 0.251 !       0.95 eA-3
C184 0.034 0.319 0.201 !       0.95 eA-3
C185 0.500 0.478 0.393 !       0.95 eA-3
C186 0.906 0.141 0.248 !       0.95 eA-3
C187 0.362 0.453 0.253 !       0.94 eA-3
C188 0.372 0.440 0.186 !       0.94 eA-3
C189 0.048 0.383 0.251 !       0.94 eA-3
C190 0.312 0.117 0.249 !       0.93 eA-3
C191 0.877 0.383 0.244 !       0.93 eA-3
C192 0.099 0.402 0.215 !       0.92 eA-3
C193 0.040 0.148 0.178 !       0.92 eA-3
C194 0.396 0.471 0.159 !       0.92 eA-3
C195 0.486 0.015 0.422 !       0.92 eA-3
C196 0.500 0.448 0.343 !       0.92 eA-3
Q197 0.952 0.285 0.042 !       0.91 eA-3
C198 0.979 0.170 0.215 !       0.91 eA-3
C199 0.261 0.383 0.246 !       0.91 eA-3
;
_refine_diff_density_max         2.537
_refine_diff_density_min         -1.900
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         8263
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0808
_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)+(0.1344P)²+149.8417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6126
_reflns_number_total             8263
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-114-Toluene-solved.cif
_cod_data_source_block           LIFM-114-Toluene
_cod_database_code               4003038
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C9(0.5) H9(0.5) C10(0.5) H10(0.5) C12(0.5) H12(0.5) C13(0.5)
 H13(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) C19(0.5) H19(0.5) C20(0.5)
 H20(0.5) C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C12A(0.5) H12A(0.5) C13A(0.5)
 H13A(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C19A(0.5) H19A(0.5)
 C20A(0.5) H20A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C16A(H16A), C17A(H17A),
 C19A(H19A), C20A(H20A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.569
_oxdiff_exptl_absorpt_empirical_full_min 0.501
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -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
Zr1 Zr 0.43395(2) 0.23808(2) 0.35405(3) 0.0403(2) Uani 1 1 d . . . . .
Zr2 Zr 0.5000 0.29765(2) 0.2500 0.0319(3) Uani 1 4 d S T P . .
Zr3 Zr 0.5000 0.17825(2) 0.2500 0.0297(3) Uani 1 4 d S T P . .
O1 O 0.4068(2) 0.28644(12) 0.3982(3) 0.0640(16) Uani 1 1 d . . . . .
O2 O 0.4516(2) 0.32468(10) 0.3302(3) 0.0508(14) Uani 1 1 d . . . . .
O3 O 0.0958(2) 0.68935(11) 0.3919(3) 0.0626(16) Uani 1 1 d . . . . .
O4 O 0.05103(18) 0.65116(10) 0.3296(3) 0.0413(11) Uani 1 1 d . . . . .
O5 O 0.5000 0.26414(16) 0.3443(5) 0.062(2) Uani 1 2 d S T P . .
O6 O 0.4291(4) 0.27069(16) 0.2500 0.065(3) Uani 1 2 d S T P . .
O7 O 0.4424(4) 0.21175(18) 0.2500 0.071(3) Uani 1 2 d S T P . .
O8 O 0.5000 0.20651(17) 0.3681(5) 0.061(2) Uani 1 2 d S T P . .
O9 O 0.3518(2) 0.23839(12) 0.3158(6) 0.102(3) Uani 1 1 d . . . . .
O10 O 0.4388(3) 0.23749(12) 0.4850(3) 0.082(2) Uani 1 1 d . . . . .
C1 C 0.4201(4) 0.31587(16) 0.3840(5) 0.061(2) Uani 1 1 d . . . . .
C2 C 0.3949(4) 0.34094(19) 0.4319(6) 0.080(2) Uani 1 1 d . U . . .
C3 C 0.4133(5) 0.3717(2) 0.4326(7) 0.106(3) Uani 1 1 d . U . . .
H3 H 0.4395 0.3770 0.3968 0.127 Uiso 1 1 calc R . . . .
C4 C 0.3957(5) 0.3956(2) 0.4827(7) 0.105(3) Uani 1 1 d . U . . .
H4 H 0.4135 0.4153 0.4895 0.126 Uiso 1 1 calc R . . . .
C5 C 0.3512(4) 0.3897(2) 0.5230(6) 0.084(3) Uani 1 1 d . U . . .
C6 C 0.3307(5) 0.3598(2) 0.5186(7) 0.098(3) Uani 1 1 d . U . . .
H6 H 0.3006 0.3554 0.5466 0.118 Uiso 1 1 calc R . . . .
C7 C 0.3531(4) 0.3353(2) 0.4738(7) 0.093(3) Uani 1 1 d . U . . .
H7 H 0.3385 0.3144 0.4730 0.112 Uiso 1 1 calc R . . . .
C8 C 0.3255(4) 0.4154(2) 0.5705(5) 0.067(3) Uani 1 1 d . . . . .
C9 C 0.3560(9) 0.4337(4) 0.6294(11) 0.081(6) Uani 0.5 1 d . . . A 1
H9 H 0.3909 0.4302 0.6362 0.097 Uiso 0.5 1 calc R . . A 1
C10 C 0.3285(7) 0.4566(4) 0.6746(11) 0.069(5) Uani 0.5 1 d . . . A 1
H10 H 0.3453 0.4680 0.7158 0.083 Uiso 0.5 1 calc R . . A 1
C11 C 0.2785(4) 0.46317(19) 0.6614(5) 0.064(3) Uani 1 1 d . . . . .
C12 C 0.2590(8) 0.4474(6) 0.6020(12) 0.093(8) Uani 0.5 1 d . . . A 1
H12 H 0.2266 0.4544 0.5862 0.111 Uiso 0.5 1 calc R . . A 1
C13 C 0.2783(9) 0.4221(6) 0.5588(12) 0.089(7) Uani 0.5 1 d . . . A 1
H13 H 0.2583 0.4101 0.5224 0.107 Uiso 0.5 1 calc R . . A 1
C14 C 0.2487(4) 0.48787(16) 0.7110(4) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.2237(4) 0.51347(18) 0.6619(4) 0.057(2) Uani 1 1 d . . . . .
C16 C 0.2311(8) 0.5467(4) 0.6817(10) 0.072(6) Uani 0.5 1 d . . . B 1
H16 H 0.2531 0.5523 0.7238 0.087 Uiso 0.5 1 calc R . . B 1
C17 C 0.2059(9) 0.5711(4) 0.6396(12) 0.090(7) Uani 0.5 1 d . . . B 1
H17 H 0.2086 0.5933 0.6545 0.109 Uiso 0.5 1 calc R . . B 1
C18 C 0.1748(4) 0.5608(2) 0.5704(5) 0.060(2) Uani 1 1 d . . . . .
C19 C 0.1692(8) 0.5290(4) 0.5567(9) 0.061(5) Uani 0.5 1 d . . . B 1
H19 H 0.1492 0.5226 0.5128 0.074 Uiso 0.5 1 calc R . . B 1
C20 C 0.1902(8) 0.5056(3) 0.6017(10) 0.066(5) Uani 0.5 1 d . . . B 1
H20 H 0.1820 0.4836 0.5921 0.079 Uiso 0.5 1 calc R . . B 1
C21 C 0.1516(3) 0.58717(18) 0.5221(5) 0.054(2) Uani 1 1 d . . . . .
C22 C 0.1683(5) 0.6169(2) 0.5197(8) 0.101(4) Uani 1 1 d . . . . .
H22 H 0.1976 0.6215 0.5495 0.121 Uiso 1 1 calc R . . . .
C23 C 0.1470(4) 0.6423(2) 0.4775(7) 0.092(4) Uani 1 1 d . . . . .
H23 H 0.1600 0.6637 0.4812 0.111 Uiso 1 1 calc R . . . .
C24 C 0.1051(3) 0.63506(17) 0.4285(5) 0.056(2) Uani 1 1 d . . . . .
C25 C 0.0874(4) 0.6038(2) 0.4286(6) 0.085(3) Uani 1 1 d . . . . .
H25 H 0.0600 0.5980 0.3955 0.102 Uiso 1 1 calc R . . . .
C26 C 0.1098(4) 0.5806(2) 0.4775(6) 0.084(3) Uani 1 1 d . . . . .
H26 H 0.0956 0.5595 0.4800 0.101 Uiso 1 1 calc R . . . .
C27 C 0.0831(3) 0.66080(16) 0.3801(4) 0.0459(18) Uani 1 1 d . . . . .
C9A C 0.3356(9) 0.4480(4) 0.5625(12) 0.078(6) Uani 0.5 1 d . . . A 2
H9A H 0.3612 0.4547 0.5268 0.093 Uiso 0.5 1 calc R . . A 2
C10A C 0.3097(8) 0.4711(4) 0.6047(10) 0.063(5) Uani 0.5 1 d . . . A 2
H10A H 0.3146 0.4934 0.5924 0.076 Uiso 0.5 1 calc R . . A 2
C12A C 0.2583(10) 0.4285(4) 0.6694(11) 0.091(8) Uani 0.5 1 d . . . A 2
H12A H 0.2300 0.4230 0.7005 0.109 Uiso 0.5 1 calc R . . A 2
C13A C 0.2861(8) 0.4062(4) 0.6260(10) 0.073(6) Uani 0.5 1 d . . . A 2
H13A H 0.2790 0.3838 0.6329 0.087 Uiso 0.5 1 calc R . . A 2
C16A C 0.2515(8) 0.5297(5) 0.6065(10) 0.083(7) Uani 0.5 1 d . . . B 2
H16A H 0.2857 0.5248 0.5966 0.100 Uiso 0.5 1 calc R . . B 2
C17A C 0.2246(10) 0.5553(5) 0.5633(10) 0.090(8) Uani 0.5 1 d . . . B 2
H17A H 0.2433 0.5688 0.5285 0.109 Uiso 0.5 1 calc R . . B 2
C19A C 0.1490(7) 0.5394(4) 0.6149(12) 0.071(6) Uani 0.5 1 d . . . B 2
H19A H 0.1135 0.5405 0.6138 0.085 Uiso 0.5 1 calc R . . B 2
C20A C 0.1713(9) 0.5158(4) 0.6624(11) 0.078(6) Uani 0.5 1 d . . . B 2
H20A H 0.1516 0.5017 0.6943 0.094 Uiso 0.5 1 calc R . . B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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_
_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
Zr1 Zr1 Zr1 90.0 10_556 11_655
Zr1 Zr1 Zr3 60.013(11) 10_556 .
Zr2 Zr1 Zr1 59.717(12) . 11_655
Zr2 Zr1 Zr1 59.936(11) . 10_556
Zr2 Zr1 Zr3 89.53(2) . .
Zr3 Zr1 Zr1 59.794(12) . 11_655
O1 Zr1 Zr1 108.76(16) . 11_655
O1 Zr1 Zr1 109.28(15) . 10_556
O1 Zr1 Zr2 72.74(14) . .
O1 Zr1 Zr3 162.27(14) . .
O1 Zr1 O3 125.8(2) . 15_545
O1 Zr1 O9 77.3(2) . .
O3 Zr1 Zr1 110.65(16) 15_545 11_655
O3 Zr1 Zr1 106.41(15) 15_545 10_556
O3 Zr1 Zr2 161.23(13) 15_545 .
O3 Zr1 Zr3 71.92(13) 15_545 .
O3 Zr1 O9 75.3(2) 15_545 .
O5 Zr1 Zr1 31.69(15) . 11_655
O5 Zr1 Zr1 85.4(2) . 10_556
O5 Zr1 Zr2 33.5(2) . .
O5 Zr1 Zr3 84.2(2) . .
O5 Zr1 O1 80.7(2) . .
O5 Zr1 O3 141.8(2) . 15_545
O5 Zr1 O6 70.8(3) . .
O5 Zr1 O7 96.5(4) . .
O5 Zr1 O8 68.6(2) . .
O5 Zr1 O9 142.3(2) . .
O5 Zr1 O10 92.0(3) . .
O6 Zr1 Zr1 93.4(2) . 11_655
O6 Zr1 Zr1 37.67(14) . 10_556
O6 Zr1 Zr2 37.4(2) . .
O6 Zr1 Zr3 93.60(19) . .
O6 Zr1 O1 72.7(2) . .
O6 Zr1 O3 138.2(2) . 15_545
O6 Zr1 O9 73.6(3) . .
O7 Zr1 Zr1 32.37(17) . 10_556
O7 Zr1 Zr1 83.8(3) . 11_655
O7 Zr1 Zr2 83.8(2) . .
O7 Zr1 Zr3 32.2(2) . .
O7 Zr1 O1 141.2(2) . .
O7 Zr1 O3 79.0(3) . 15_545
O7 Zr1 O6 69.9(2) . .
O7 Zr1 O8 72.2(3) . .
O7 Zr1 O9 82.5(3) . .
O7 Zr1 O10 146.2(2) . .
O8 Zr1 Zr1 96.2(2) . 10_556
O8 Zr1 Zr1 36.93(15) . 11_655
O8 Zr1 Zr2 93.81(18) . .
O8 Zr1 Zr3 40.1(2) . .
O8 Zr1 O1 138.3(2) . .
O8 Zr1 O3 74.0(2) . 15_545
O8 Zr1 O6 119.4(3) . .
O8 Zr1 O9 143.18(19) . .
O8 Zr1 O10 80.8(3) . .
O9 Zr1 Zr1 163.6(2) . 11_655
O9 Zr1 Zr1 73.6(2) . 10_556
O9 Zr1 Zr2 109.80(18) . .
O9 Zr1 Zr3 110.23(18) . .
O10 Zr1 Zr1 86.7(2) . 11_655
O10 Zr1 Zr1 176.6(2) . 10_556
O10 Zr1 Zr2 118.59(17) . .
O10 Zr1 Zr3 117.51(17) . .
O10 Zr1 O1 72.5(2) . .
O10 Zr1 O3 74.3(2) . 15_545
O10 Zr1 O6 143.2(2) . .
O10 Zr1 O9 109.7(3) . .
Zr1 Zr2 Zr1 60.56(2) 11_655 .
Zr1 Zr2 Zr1 90.60(3) 4_655 .
Zr1 Zr2 Zr1 60.12(2) 10_556 .
Zr1 Zr2 Zr1 90.60(3) 10_556 11_655
Zr1 Zr2 Zr1 60.13(2) 4_655 11_655
Zr1 Zr2 Zr1 60.56(2) 10_556 4_655
O2 Zr2 Zr1 75.56(13) 10_556 10_556
O2 Zr2 Zr1 166.10(13) 10_556 11_655
O2 Zr2 Zr1 111.83(15) 10_556 .
O2 Zr2 Zr1 110.45(14) 4_655 10_556
O2 Zr2 Zr1 110.45(14) . 11_655
O2 Zr2 Zr1 111.83(15) . 10_556
O2 Zr2 Zr1 75.56(13) . .
O2 Zr2 Zr1 111.83(15) 11_655 4_655
O2 Zr2 Zr1 166.10(13) 11_655 10_556
O2 Zr2 Zr1 110.45(14) 10_556 4_655
O2 Zr2 Zr1 110.45(14) 11_655 .
O2 Zr2 Zr1 75.56(13) 4_655 4_655
O2 Zr2 Zr1 166.10(13) 4_655 .
O2 Zr2 Zr1 166.10(13) . 4_655
O2 Zr2 Zr1 75.56(13) 11_655 11_655
O2 Zr2 Zr1 111.83(15) 4_655 11_655
O2 Zr2 O2 72.9(3) 10_556 4_655
O2 Zr2 O2 76.6(3) 11_655 4_655
O2 Zr2 O2 118.3(3) 4_655 .
O2 Zr2 O2 118.3(3) 11_655 10_556
O2 Zr2 O2 72.9(3) 11_655 .
O2 Zr2 O2 76.6(3) 10_556 .
O2 Zr2 O6 75.4(2) 11_655 11_655
O2 Zr2 O6 75.4(2) 10_556 .
O2 Zr2 O6 75.4(2) . .
O2 Zr2 O6 140.51(16) 10_556 11_655
O2 Zr2 O6 140.51(16) 4_655 .
O2 Zr2 O6 75.4(2) 4_655 11_655
O2 Zr2 O6 140.51(16) . 11_655
O2 Zr2 O6 140.51(16) 11_655 .
O5 Zr2 Zr1 85.1(2) . 4_655
O5 Zr2 Zr1 32.87(9) 10_556 10_556
O5 Zr2 Zr1 85.1(2) 10_556 .
O5 Zr2 Zr1 32.87(9) 10_556 4_655
O5 Zr2 Zr1 32.88(9) . .
O5 Zr2 Zr1 32.88(9) . 11_655
O5 Zr2 Zr1 85.1(2) . 10_556
O5 Zr2 Zr1 85.1(2) 10_556 11_655
O5 Zr2 O2 82.5(2) 10_556 10_556
O5 Zr2 O2 143.55(15) 10_556 11_655
O5 Zr2 O2 82.5(2) 10_556 4_655
O5 Zr2 O2 82.5(2) . .
O5 Zr2 O2 143.55(15) . 4_655
O5 Zr2 O2 143.55(15) 10_556 .
O5 Zr2 O2 143.55(15) . 10_556
O5 Zr2 O2 82.5(2) . 11_655
O5 Zr2 O5 97.8(5) . 10_556
O5 Zr2 O6 70.54(16) 10_556 11_655
O5 Zr2 O6 70.54(16) 10_556 .
O5 Zr2 O6 70.54(16) . 11_655
O5 Zr2 O6 70.54(16) . .
O6 Zr2 Zr1 37.70(13) 11_655 11_655
O6 Zr2 Zr1 37.70(12) . 10_556
O6 Zr2 Zr1 94.48(19) . 11_655
O6 Zr2 Zr1 94.48(19) . 4_655
O6 Zr2 Zr1 94.48(19) 11_655 10_556
O6 Zr2 Zr1 37.70(12) . .
O6 Zr2 Zr1 37.70(12) 11_655 4_655
O6 Zr2 Zr1 94.48(19) 11_655 .
O6 Zr2 O6 119.1(4) 11_655 .
Zr1 Zr3 Zr1 60.41(2) . 11_655
Zr1 Zr3 Zr1 60.41(2) 4_655 10_556
Zr1 Zr3 Zr1 90.34(3) . 4_655
Zr1 Zr3 Zr1 59.97(2) 11_655 4_655
Zr1 Zr3 Zr1 90.34(3) 11_655 10_556
Zr1 Zr3 Zr1 59.98(2) . 10_556
O4 Zr3 Zr1 111.30(12) 15_545 11_655
O4 Zr3 Zr1 165.51(12) 8_545 11_655
O4 Zr3 Zr1 75.18(11) 5_545 11_655
O4 Zr3 Zr1 110.44(12) 14_546 11_655
O4 Zr3 Zr1 165.51(12) 5_545 10_556
O4 Zr3 Zr1 111.30(12) 14_546 10_556
O4 Zr3 Zr1 110.44(12) 8_545 .
O4 Zr3 Zr1 111.30(12) 8_545 4_655
O4 Zr3 Zr1 75.18(11) 8_545 10_556
O4 Zr3 Zr1 110.44(12) 5_545 4_655
O4 Zr3 Zr1 110.44(12) 15_545 10_556
O4 Zr3 Zr1 165.51(12) 15_545 4_655
O4 Zr3 Zr1 75.18(11) 14_546 4_655
O4 Zr3 Zr1 75.18(11) 15_545 .
O4 Zr3 Zr1 165.51(12) 14_546 .
O4 Zr3 Zr1 111.29(12) 5_545 .
O4 Zr3 O4 75.9(2) 8_545 14_546
O4 Zr3 O4 74.5(2) 8_545 15_545
O4 Zr3 O4 119.3(2) 8_545 5_545
O4 Zr3 O4 74.5(2) 5_545 14_546
O4 Zr3 O4 119.3(2) 15_545 14_546
O4 Zr3 O4 75.9(2) 5_545 15_545
O4 Zr3 O8 74.56(19) 14_546 10_556
O4 Zr3 O8 141.05(13) 14_546 .
O4 Zr3 O8 141.05(13) 5_545 10_556
O4 Zr3 O8 141.05(13) 8_545 .
O4 Zr3 O8 74.56(19) 8_545 10_556
O4 Zr3 O8 141.05(13) 15_545 10_556
O4 Zr3 O8 74.56(19) 15_545 .
O4 Zr3 O8 74.56(19) 5_545 .
O7 Zr3 Zr1 84.4(2) . 11_655
O7 Zr3 Zr1 84.4(2) 11_655 .
O7 Zr3 Zr1 32.28(9) 11_655 11_655
O7 Zr3 Zr1 84.4(2) 11_655 10_556
O7 Zr3 Zr1 32.27(9) . .
O7 Zr3 Zr1 32.27(9) . 10_556
O7 Zr3 Zr1 32.28(9) 11_655 4_655
O7 Zr3 Zr1 84.4(2) . 4_655
O7 Zr3 O4 142.68(12) 11_655 15_545
O7 Zr3 O4 83.1(2) . 15_545
O7 Zr3 O4 142.68(12) . 5_545
O7 Zr3 O4 83.1(2) 11_655 14_546
O7 Zr3 O4 142.68(12) 11_655 8_545
O7 Zr3 O4 142.68(12) . 14_546
O7 Zr3 O4 83.1(2) 11_655 5_545
O7 Zr3 O4 83.1(2) . 8_545
O7 Zr3 O7 96.1(5) 11_655 .
O7 Zr3 O8 70.22(16) . .
O7 Zr3 O8 70.22(16) 11_655 10_556
O7 Zr3 O8 70.22(16) 11_655 .
O7 Zr3 O8 70.22(16) . 10_556
O8 Zr3 Zr1 38.01(12) 10_556 4_655
O8 Zr3 Zr1 94.25(18) 10_556 .
O8 Zr3 Zr1 38.01(12) . 11_655
O8 Zr3 Zr1 94.25(18) 10_556 11_655
O8 Zr3 Zr1 38.01(12) . .
O8 Zr3 Zr1 94.25(18) . 10_556
O8 Zr3 Zr1 94.25(18) . 4_655
O8 Zr3 Zr1 38.01(12) 10_556 10_556
O8 Zr3 O8 119.2(4) . 10_556
C1 O1 Zr1 133.5(5) . .
C1 O2 Zr2 132.7(4) . .
C27 O3 Zr1 134.8(5) . 15
C27 O4 Zr3 131.4(4) . 5_455
Zr1 O5 Zr1 116.6(3) 11_655 .
Zr1 O5 Zr2 113.6(2) . .
Zr1 O5 Zr2 113.6(2) 11_655 .
Zr1 O6 Zr1 104.7(3) 10_556 .
Zr2 O6 Zr1 104.9(3) . .
Zr2 O6 Zr1 104.9(3) . 10_556
Zr1 O7 Zr1 115.3(3) . 10_556
Zr3 O7 Zr1 115.5(3) . .
Zr3 O7 Zr1 115.5(3) . 10_556
Zr1 O8 Zr1 106.1(3) . 11_655
Zr1 O8 Zr3 101.9(3) 11_655 .
Zr1 O8 Zr3 101.9(3) . .
O1 C1 O2 125.2(7) . .
O1 C1 C2 115.8(8) . .
O2 C1 C2 118.9(6) . .
C3 C2 C1 119.7(9) . .
C7 C2 C1 123.1(8) . .
C7 C2 C3 117.2(8) . .
C2 C3 C4 123.4(10) . .
C3 C4 C5 117.6(10) . .
C4 C5 C8 122.0(9) . .
C6 C5 C4 118.6(8) . .
C6 C5 C8 119.4(10) . .
C5 C6 C7 121.2(10) . .
C2 C7 C6 121.0(9) . .
C9 C8 C5 117.7(11) . .
C13 C8 C5 120.9(13) . .
C13 C8 C9 121.4(13) . .
C9A C8 C5 123.4(11) . .
C9A C8 C13A 117.2(12) . .
C13A C8 C5 119.3(10) . .
C10 C9 C8 114.4(18) . .
C11 C10 C9 123.0(17) . .
C10 C11 C14 122.8(10) . .
C12 C11 C10 114.4(12) . .
C12 C11 C14 122.8(11) . .
C10A C11 C14 123.9(9) . .
C10A C11 C12A 121.4(11) . .
C12A C11 C14 112.9(11) . .
C11 C12 C13 129.6(19) . .
C8 C13 C12 116(2) . .
C14 C14 C11 122.8(4) 10_557 .
C14 C14 C15 123.4(4) 10_557 .
C15 C14 C11 113.5(6) . .
C16 C15 C14 119.3(9) . .
C20 C15 C14 121.6(9) . .
C20 C15 C16 118.9(10) . .
C16A C15 C14 118.7(10) . .
C16A C15 C20A 120.8(12) . .
C20A C15 C14 119.3(11) . .
C17 C16 C15 120.6(15) . .
C16 C17 C18 117.1(15) . .
C19 C18 C17 118.3(11) . .
C19 C18 C21 125.1(10) . .
C21 C18 C17 116.6(9) . .
C17A C18 C21 118.8(10) . .
C19A C18 C21 124.8(11) . .
C19A C18 C17A 116.0(12) . .
C18 C19 C20 124.0(15) . .
C19 C20 C15 120.6(14) . .
C22 C21 C18 124.1(9) . .
C22 C21 C26 116.5(8) . .
C26 C21 C18 119.3(8) . .
C21 C22 C23 126.0(10) . .
C22 C23 C24 117.3(9) . .
C23 C24 C27 119.0(7) . .
C25 C24 C23 117.8(7) . .
C25 C24 C27 123.1(8) . .
C24 C25 C26 119.9(9) . .
C21 C26 C25 122.2(9) . .
O3 C27 O4 126.0(6) . .
O3 C27 C24 119.5(7) . .
O4 C27 C24 114.5(6) . .
C10A C9A C8 121.9(18) . .
C11 C10A C9A 121.5(15) . .
C13A C12A C11 112.7(19) . .
C12A C13A C8 123.3(16) . .
C15 C16A C17A 115.1(16) . .
C18 C17A C16A 123.9(18) . .
C18 C19A C20A 124.1(18) . .
C19A C20A C15 118.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr1 3.5264(13) 11_655
Zr1 Zr1 3.5032(12) 10_556
Zr1 Zr2 3.4967(8) .
Zr1 Zr3 3.5044(8) .
Zr1 O1 2.250(5) .
Zr1 O3 2.256(5) 15_545
Zr1 O5 2.072(3) .
Zr1 O6 2.213(4) .
Zr1 O7 2.074(4) .
Zr1 O8 2.206(4) .
Zr1 O9 2.285(8) .
Zr1 O10 2.208(6) .
Zr2 Zr1 3.4966(8) 10_556
Zr2 Zr1 3.4966(8) 11_655
Zr2 Zr1 3.4966(8) 4_655
Zr2 O2 2.177(5) 10_556
Zr2 O2 2.177(5) 11_655
Zr2 O2 2.177(5) 4_655
Zr2 O2 2.177(5) .
Zr2 O5 2.105(7) .
Zr2 O5 2.106(7) 10_556
Zr2 O6 2.196(8) .
Zr2 O6 2.196(8) 11_655
Zr3 Zr1 3.5045(8) 4_655
Zr3 Zr1 3.5045(8) 11_655
Zr3 Zr1 3.5045(8) 10_556
Zr3 O4 2.214(5) 5_545
Zr3 O4 2.214(5) 8_545
Zr3 O4 2.214(5) 15_545
Zr3 O4 2.214(5) 14_546
Zr3 O7 2.069(8) .
Zr3 O7 2.069(8) 11_655
Zr3 O8 2.305(8) 10_556
Zr3 O8 2.305(8) .
O1 C1 1.288(9) .
O2 C1 1.288(10) .
O3 Zr1 2.256(5) 15
O3 C27 1.242(8) .
O4 Zr3 2.215(5) 5_455
O4 C27 1.271(9) .
O5 Zr1 2.072(3) 11_655
O6 Zr1 2.213(4) 10_556
O7 Zr1 2.074(4) 10_556
O8 Zr1 2.206(4) 11_655
C1 C2 1.475(11) .
C2 C3 1.362(13) .
C2 C7 1.340(13) .
C3 C4 1.380(12) .
C4 C5 1.390(14) .
C5 C6 1.352(13) .
C5 C8 1.494(11) .
C6 C7 1.396(12) .
C8 C9 1.49(2) .
C8 C13 1.31(2) .
C8 C9A 1.38(2) .
C8 C13A 1.46(2) .
C9 C10 1.42(2) .
C10 C11 1.38(2) .
C11 C12 1.30(2) .
C11 C14 1.539(10) .
C11 C10A 1.31(2) .
C11 C12A 1.53(2) .
C12 C13 1.37(2) .
C14 C14 1.315(15) 10_557
C14 C15 1.498(10) .
C15 C16 1.425(19) .
C15 C20 1.392(18) .
C15 C16A 1.37(2) .
C15 C20A 1.40(2) .
C16 C17 1.41(2) .
C17 C18 1.49(2) .
C18 C19 1.341(19) .
C18 C21 1.491(10) .
C18 C17A 1.35(3) .
C18 C19A 1.348(19) .
C19 C20 1.35(2) .
C21 C22 1.305(12) .
C21 C26 1.373(13) .
C22 C23 1.389(12) .
C23 C24 1.423(12) .
C24 C25 1.375(11) .
C24 C27 1.461(9) .
C25 C26 1.398(12) .
C9A C10A 1.38(2) .
C12A C13A 1.39(2) .
C16A C17A 1.47(2) .
C19A C20A 1.39(2) .
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 -0.022 -0.002 -0.002 10417 2494 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 3.311
1 1 0 1.971
0 2 0 2.140
0 4 0 4.283
