#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:16:50 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125935.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_4125935
loop_
_publ_author_name
'Marshall, Ross J.'
'Kalinovskyy, Yaroslav'
'Griffin, Sarah L.'
'Wilson, Claire'
'Blight, Barry A.'
'Forgan, Ross S.'
_publ_section_title
;
 Functional Versatility of a Series of Zr Metal-Organic Frameworks Probed
 by Solid-State Photoluminescence Spectroscopy.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6253
_journal_page_last               6260
_journal_paper_doi               10.1021/jacs.7b02184
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C144 H64 F12 O32 Zr6'
_chemical_formula_sum            'C144 H64 F12 O32 Zr6'
_chemical_formula_weight         3081.27
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.8364(2)
_cell_length_b                   39.8364(2)
_cell_length_c                   39.8364(2)
_cell_measurement_reflns_used    17849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5420
_cell_measurement_theta_min      2.2470
_cell_volume                     63217.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -110.00  27.00   1.00  120.00    --  -20.00 -18.00-180.00  137
  2  ω    -59.00  40.00   1.00  120.00    --  -20.00  54.00 -30.00   99
  3  ω    -36.00 -16.00   1.00  120.00    --  -20.00 -54.00-180.00   20
  4  ω   -108.00 -67.00   1.00  120.00    --  -20.00 -72.00-120.00   41
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0084456000
_diffrn_orient_matrix_UB_12      -0.0035941000
_diffrn_orient_matrix_UB_13      0.0152508000
_diffrn_orient_matrix_UB_21      -0.0142721000
_diffrn_orient_matrix_UB_22      -0.0089591000
_diffrn_orient_matrix_UB_23      0.0057741000
_diffrn_orient_matrix_UB_31      0.0064911000
_diffrn_orient_matrix_UB_32      -0.0149614000
_diffrn_orient_matrix_UB_33      -0.0071378000
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            94790
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.771
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.647
_exptl_crystal_description       Prism
_exptl_crystal_F_000             12256
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0562
_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)+(0.0655P)²+550.9291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2807
_reflns_number_total             3410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b02184_si_013.cif
_cod_data_source_block           Zr-L3
_cod_depositor_comments
'Adding full bibliography for 4125932--4125938.cif.'
_cod_original_cell_volume        63217.9(10)
_cod_database_code               4125935
_chemical_oxdiff_formula         Zr6O4(OH4)(C24H10O4F2)6
_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 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Zr1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: F1(0.5) H9(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9)
;
_shelx_shelxl_version_number     2014/7
_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 1.999
_oxdiff_exptl_absorpt_empirical_full_min 0.520
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'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 0.18705(2) 0.6250 0.6250 0.01129(15) Uani 1 4 d S TU P . 1
F1 F 0.31030(12) 0.58992(17) 0.89215(14) 0.0865(18) Uani 0.5 1 d . . . A 1
O1 O 0.21437(5) 0.62432(5) 0.67365(5) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.15752(11) 0.59248(11) 0.59248(11) 0.0534(19) Uani 1 6 d S T P . .
O3 O 0.15404(11) 0.59596(11) 0.65404(11) 0.0474(18) Uani 1 6 d S T P . .
C1 C 0.20380(6) 0.62237(10) 0.70380(6) 0.0263(8) Uani 1 2 d S T P . .
C2 C 0.23030(7) 0.61713(11) 0.73030(7) 0.0349(10) Uani 1 2 d S T P . .
C3 C 0.26360(8) 0.61428(11) 0.72075(9) 0.0539(10) Uani 1 1 d . . . . .
H3 H 0.2697 0.6163 0.6983 0.065 Uiso 1 1 calc R . . . .
C4 C 0.28773(9) 0.60835(14) 0.74500(10) 0.0737(15) Uani 1 1 d . . . . .
H4 H 0.3101 0.6061 0.7388 0.088 Uiso 1 1 calc R . . . .
C5 C 0.27875(8) 0.6057(2) 0.77875(8) 0.0700(19) Uani 1 2 d S T P . .
C6 C 0.30388(9) 0.5994(2) 0.80388(9) 0.077(2) Uani 1 2 d S T P . .
C7 C 0.32485(9) 0.5950(2) 0.82485(9) 0.075(2) Uani 1 2 d S T P . .
C8 C 0.35005(9) 0.59255(18) 0.85005(9) 0.0645(17) Uani 1 2 d S T P A .
C9 C 0.34193(11) 0.59239(14) 0.88358(10) 0.0709(13) Uani 1 1 d . . . . .
H9 H 0.3195 0.5923 0.8899 0.085 Uiso 0.5 1 calc R . . 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'
F F 0.0171 0.0103 '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
Zr1 Zr1 Zr1 60.0 6_456 82_545
Zr1 Zr1 Zr1 60.0 77_455 57_455
Zr1 Zr1 Zr1 60.0 6_456 57_455
Zr1 Zr1 Zr1 60.0 82_545 77_455
Zr1 Zr1 Zr1 90.0 6_456 77_455
Zr1 Zr1 Zr1 90.0 82_545 57_455
O1 Zr1 Zr1 109.73(5) 115 82_545
O1 Zr1 Zr1 110.78(5) 76_456 6_456
O1 Zr1 Zr1 74.32(5) 115 77_455
O1 Zr1 Zr1 74.32(5) 162_576 6_456
O1 Zr1 Zr1 110.79(5) . 77_455
O1 Zr1 Zr1 109.73(5) 76_456 77_455
O1 Zr1 Zr1 110.78(5) 115 57_455
O1 Zr1 Zr1 74.32(5) 76_456 82_545
O1 Zr1 Zr1 164.30(5) 76_456 57_455
O1 Zr1 Zr1 74.32(5) . 57_455
O1 Zr1 Zr1 164.30(5) . 82_545
O1 Zr1 Zr1 110.78(5) 162_576 82_545
O1 Zr1 Zr1 164.30(5) 162_576 77_455
O1 Zr1 Zr1 109.73(5) . 6_456
O1 Zr1 Zr1 109.73(5) 162_576 57_455
O1 Zr1 Zr1 164.30(5) 115 6_456
O1 Zr1 O1 121.37(10) . 76_456
O1 Zr1 O1 121.37(10) 115 162_576
O1 Zr1 O1 77.38(10) 162_576 76_456
O1 Zr1 O1 74.87(10) . 162_576
O1 Zr1 O1 77.38(10) . 115
O1 Zr1 O1 74.87(10) 115 76_456
O2 Zr1 Zr1 36.61(10) . 6_456
O2 Zr1 Zr1 92.22(16) . 57_455
O2 Zr1 Zr1 92.22(16) 76_456 82_545
O2 Zr1 Zr1 36.60(10) 76_456 57_455
O2 Zr1 Zr1 92.22(16) . 77_455
O2 Zr1 Zr1 36.61(10) . 82_545
O2 Zr1 Zr1 36.60(10) 76_456 77_455
O2 Zr1 Zr1 92.22(16) 76_456 6_456
O2 Zr1 O1 75.70(15) . 162_576
O2 Zr1 O1 75.71(15) 76_456 .
O2 Zr1 O1 140.90(6) . 115
O2 Zr1 O1 75.70(15) 76_456 115
O2 Zr1 O1 140.90(6) . .
O2 Zr1 O1 140.90(6) 76_456 162_576
O2 Zr1 O1 140.90(6) 76_456 76_456
O2 Zr1 O1 75.70(15) . 76_456
O2 Zr1 O2 114.6(4) 76_456 .
O3 Zr1 Zr1 86.94(17) 76_456 6_456
O3 Zr1 Zr1 86.94(17) . 77_455
O3 Zr1 Zr1 86.94(17) 76_456 57_455
O3 Zr1 Zr1 33.62(8) . 57_455
O3 Zr1 Zr1 33.62(8) . 6_456
O3 Zr1 Zr1 33.62(8) 76_456 77_455
O3 Zr1 Zr1 33.62(8) 76_456 82_545
O3 Zr1 Zr1 86.94(17) . 82_545
O3 Zr1 O1 79.61(16) . .
O3 Zr1 O1 142.56(5) 76_456 162_576
O3 Zr1 O1 79.61(16) . 162_576
O3 Zr1 O1 142.56(5) . 115
O3 Zr1 O1 142.56(5) . 76_456
O3 Zr1 O1 79.61(16) 76_456 115
O3 Zr1 O1 142.56(5) 76_456 .
O3 Zr1 O1 79.61(16) 76_456 76_456
O3 Zr1 O2 70.21(14) 76_456 76_456
O3 Zr1 O2 70.21(14) . 76_456
O3 Zr1 O2 70.22(14) 76_456 .
O3 Zr1 O2 70.21(14) . .
O3 Zr1 O3 102.4(4) . 76_456
C1 O1 Zr1 131.33(19) . .
Zr1 O2 Zr1 106.8(2) . 82_545
Zr1 O2 Zr1 106.8(2) 82_545 6_456
Zr1 O2 Zr1 106.8(2) . 6_456
Zr1 O3 Zr1 112.76(16) . 57_455
Zr1 O3 Zr1 112.76(16) . 6_456
Zr1 O3 Zr1 112.76(16) 57_455 6_456
O1 C1 O1 128.2(3) 168_455 .
O1 C1 C2 115.91(17) . .
O1 C1 C2 115.90(17) 168_455 .
C3 C2 C1 119.3(2) . .
C3 C2 C1 119.3(2) 168_455 .
C3 C2 C3 121.3(4) . 168_455
C2 C3 H3 120.4 . .
C4 C3 C2 119.2(3) . .
C4 C3 H3 120.4 . .
C3 C4 H4 119.7 . .
C3 C4 C5 120.5(4) . .
C5 C4 H4 119.7 . .
C4 C5 C4 119.2(4) 168_455 .
C4 C5 C6 120.4(2) . .
C4 C5 C6 120.4(2) 168_455 .
C7 C6 C5 178.5(9) . .
C6 C7 C8 175.4(9) . .
C9 C8 C7 121.3(2) . .
C9 C8 C7 121.3(2) 168_455 .
C9 C8 C9 117.2(5) 168_455 .
F1 C9 C8 118.7(4) . .
F1 C9 C9 119.7(3) . 190_657
C8 C9 C9 121.4(2) . 190_657
C8 C9 H9 119.3 . .
C9 C9 H9 119.3 190_657 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr1 3.4957(6) 82_545
Zr1 Zr1 3.4957(6) 77_455
Zr1 Zr1 3.4957(6) 57_455
Zr1 Zr1 3.4957(6) 6_456
Zr1 O1 2.2229(17) 162_576
Zr1 O1 2.2229(17) 76_456
Zr1 O1 2.2229(17) 115
Zr1 O1 2.2228(17) .
Zr1 O2 2.177(3) .
Zr1 O2 2.177(3) 76_456
Zr1 O3 2.099(2) .
Zr1 O3 2.099(2) 76_456
F1 C9 1.309(6) .
O1 C1 1.275(2) .
O2 Zr1 2.177(3) 6_456
O2 Zr1 2.177(3) 82_545
O3 Zr1 2.099(2) 57_455
O3 Zr1 2.099(2) 6_456
C1 O1 1.275(2) 168_455
C1 C2 1.508(5) .
C2 C3 1.385(4) 168_455
C2 C3 1.385(4) .
C3 H3 0.9300 .
C3 C4 1.383(4) .
C4 H4 0.9300 .
C4 C5 1.395(5) .
C5 C4 1.395(5) 168_455
C5 C6 1.438(7) .
C6 C7 1.194(7) .
C7 C8 1.423(7) .
C8 C9 1.374(5) 168_455
C8 C9 1.374(5) .
C9 C9 1.380(7) 190_657
C9 H9 0.9300 .
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 -9.3(6) . 168_455
Zr1 O1 C1 C2 170.7(2) . .
O1 C1 C2 C3 179.1(4) 168_455 .
O1 C1 C2 C3 -179.1(4) . 168_455
O1 C1 C2 C3 0.9(6) 168_455 168_455
O1 C1 C2 C3 -0.9(6) . .
C1 C2 C3 C4 -177.8(4) . .
C2 C3 C4 C5 -0.9(8) . .
C3 C2 C3 C4 0.3(9) 168_455 .
C3 C4 C5 C4 1.4(11) . 168_455
C3 C4 C5 C6 179.8(6) . .
C7 C8 C9 F1 9.2(10) . .
C7 C8 C9 C9 -175.4(5) . 190_657
C9 C8 C9 F1 -174.8(5) 168_455 .
C9 C8 C9 C9 0.6(8) 168_455 190_657
