# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1819073'
_audit_update_record             
;
2018-01-24 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2018-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            MOF-1
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.12(C768 H384 O128 Zr24)'
_chemical_formula_sum            'C95.98 H47.99 O16 Zr3'
_chemical_formula_weight         1730.65
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/4, z+1/4'
'-x+1/4, -y+1/4, z'
'y+1/4, -x, z+1/4'
'x+1/4, -z, y+1/4'
'x, -y+1/4, -z+1/4'
'x+1/4, z+1/4, -y'
'z+1/4, y+1/4, -x'
'-x+1/4, y, -z+1/4'
'-z, y+1/4, x+1/4'
'z, x, y'
'y, z, x'
'-y+1/4, -z+1/4, x'
'z, -x+1/4, -y+1/4'
'-y+1/4, z, -x+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, -z+1/4, -x+1/4'
'y+1/4, x+1/4, -z'
'-y, -x, -z'
'-x, z+1/4, y+1/4'
'-x, -z, -y'
'z+1/4, -y, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+3/4, z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'y+1/4, -x+1/2, z+3/4'
'x+1/4, -z+1/2, y+3/4'
'x, -y+3/4, -z+3/4'
'x+1/4, z+3/4, -y+1/2'
'z+1/4, y+3/4, -x+1/2'
'-x+1/4, y+1/2, -z+3/4'
'-z, y+3/4, x+3/4'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'z, -x+3/4, -y+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, -z+3/4, -x+3/4'
'y+1/4, x+3/4, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+3/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x+1/4, z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'y+3/4, -x, z+3/4'
'x+3/4, -z, y+3/4'
'x+1/2, -y+1/4, -z+3/4'
'x+3/4, z+1/4, -y+1/2'
'z+3/4, y+1/4, -x+1/2'
'-x+3/4, y, -z+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-y+3/4, z, -x+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, -z+1/4, -x+3/4'
'y+3/4, x+1/4, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z+1/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'z+3/4, -y, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+3/4, z+1/4'
'-x+3/4, -y+3/4, z'
'y+3/4, -x+1/2, z+1/4'
'x+3/4, -z+1/2, y+1/4'
'x+1/2, -y+3/4, -z+1/4'
'x+3/4, z+3/4, -y'
'z+3/4, y+3/4, -x'
'-x+3/4, y+1/2, -z+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'z+1/2, -x+3/4, -y+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, -z+3/4, -x+1/4'
'y+3/4, x+3/4, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'z+3/4, -y+1/2, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x-1/4, -z-1/4'
'x-1/4, y-1/4, -z'
'-y-1/4, x, -z-1/4'
'-x-1/4, z, -y-1/4'
'-x, y-1/4, z-1/4'
'-x-1/4, -z-1/4, y'
'-z-1/4, -y-1/4, x'
'x-1/4, -y, z-1/4'
'z, -y-1/4, -x-1/4'
'-z, -x, -y'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-z, x-1/4, y-1/4'
'y-1/4, -z, x-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, z-1/4, x-1/4'
'-y-1/4, -x-1/4, z'
'y, x, z'
'x, -z-1/4, -y-1/4'
'x, z, y'
'-z-1/4, y, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/4, -z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-y-1/4, x+1/2, -z+1/4'
'-x-1/4, z+1/2, -y+1/4'
'-x, y+1/4, z+1/4'
'-x-1/4, -z+1/4, y+1/2'
'-z-1/4, -y+1/4, x+1/2'
'x-1/4, -y+1/2, z+1/4'
'z, -y+1/4, -x+1/4'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-z, x+1/4, y+1/4'
'y-1/4, -z+1/2, x+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, z+1/4, x+1/4'
'-y-1/4, -x+1/4, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-z-1/4, y+1/2, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x-1/4, -z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-y+1/4, x, -z+1/4'
'-x+1/4, z, -y+1/4'
'-x+1/2, y-1/4, z+1/4'
'-x+1/4, -z-1/4, y+1/2'
'-z+1/4, -y-1/4, x+1/2'
'x+1/4, -y, z+1/4'
'z+1/2, -y-1/4, -x+1/4'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-z+1/2, x-1/4, y+1/4'
'y+1/4, -z, x+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, z-1/4, x+1/4'
'-y+1/4, -x-1/4, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z-1/4, -y+1/4'
'x+1/2, z, y+1/2'
'-z+1/4, y, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/4, -z-1/4'
'x+1/4, y+1/4, -z'
'-y+1/4, x+1/2, -z-1/4'
'-x+1/4, z+1/2, -y-1/4'
'-x+1/2, y+1/4, z-1/4'
'-x+1/4, -z+1/4, y'
'-z+1/4, -y+1/4, x'
'x+1/4, -y+1/2, z-1/4'
'z+1/2, -y+1/4, -x-1/4'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-z+1/2, x+1/4, y-1/4'
'y+1/4, -z+1/2, x-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, z+1/4, x-1/4'
'-y+1/4, -x+1/4, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-z+1/4, y+1/2, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   39.1912(4)
_cell_length_b                   39.1912(4)
_cell_length_c                   39.1912(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     60195.8(18)
_cell_formula_units_Z            16.0032
_cell_measurement_reflns_used    8799
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73308
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             13952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_number            2507
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.940
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2204
_reflns_number_total             2507
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2507
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.062
_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)+(0.0697P)²+1530.6407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C2) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C13) \\sim
Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
3. Others
 Fixed Sof: C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) C9(0.5) C10(0.5) C12(0.5)
 C13(0.5) H13(0.5) C14(0.5) H14(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.125000 1.125000 0.18805(2) 0.0117(3) Uani 1 4 d S T P . .
O1 O 0.12399(8) 1.07535(8) 0.21562(7) 0.0291(7) Uani 1 1 d . . . . .
O2 O 0.15973(12) 1.09027(12) 0.15973(12) 0.0290(13) Uani 1 6 d S TU P . .
O3 O 0.09751(11) 1.09751(11) 0.15249(11) 0.0256(13) Uani 1 6 d S TU P . .
C1 C 0.12375(19) 1.04454(11) 0.20546(11) 0.0360(16) Uani 1 2 d S T P . .
C2 C 0.1208(2) 1.01801(14) 0.23199(14) 0.0482(17) Uani 1 2 d S TU P . .
C3 C 0.12013(19) 1.0268(2) 0.26607(19) 0.076(2) Uani 1 1 d . U . . .
H3 H 0.121128 1.049692 0.272318 0.091 Uiso 1 1 calc R . . . .
C4 C 0.1180(2) 1.0015(2) 0.2915(2) 0.083(2) Uani 1 1 d . U . . .
H4 H 0.116696 1.007761 0.314366 0.100 Uiso 1 1 calc R . . . .
C5 C 0.1178(3) 0.96730(19) 0.28270(19) 0.071(2) Uani 1 2 d S TU P . .
C6 C 0.1175(3) 0.9406(2) 0.3094(2) 0.077(2) Uani 1 2 d S TU P . .
C7 C 0.1103(3) 0.9063(3) 0.3016(3) 0.054(3) Uani 0.5 1 d . U . . .
H7A H 0.126834 0.899177 0.284559 0.065 Uiso 0.5 1 calc R . . . .
H7B H 0.088141 0.905836 0.290643 0.065 Uiso 0.5 1 calc R . . . .
C8 C 0.1100(3) 0.8802(3) 0.3280(3) 0.053(3) Uani 0.5 1 d . U . . .
C9 C 0.1406(3) 0.8743(3) 0.3480(3) 0.054(3) Uani 0.5 1 d . . . . .
C10 C 0.1713(3) 0.8920(3) 0.3413(3) 0.053(3) Uani 0.5 1 d . . . . .
C11 C 0.2016(3) 0.88783(19) 0.36217(19) 0.076(3) Uani 1 2 d S T P . .
C12 C 0.0815(4) 0.8587(4) 0.3347(3) 0.068(4) Uani 0.5 1 d . U . . .
C13 C 0.0489(5) 0.8655(5) 0.3158(5) 0.102(6) Uani 0.5 1 d . U . . .
H13 H 0.047944 0.883016 0.299779 0.122 Uiso 0.5 1 calc R . . . .
C14 C 0.0211(6) 0.8466(6) 0.3218(6) 0.157(11) Uani 0.5 1 d . . . . .
H14 H 0.001471 0.850239 0.308959 0.189 Uiso 0.5 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr1 3.4944(9) 175_564 ?
Zr1 Zr1 3.4944(9) 149_566 ?
Zr1 Zr1 3.4944(9) 130_575 ?
Zr1 Zr1 3.4944(9) 176_575 ?
Zr1 O1 2.226(3) . ?
Zr1 O1 2.226(3) 116_465 ?
Zr1 O1 2.226(3) 187_665 ?
Zr1 O1 2.226(3) 3_575 ?
Zr1 O2 2.222(3) . ?
Zr1 O2 2.222(3) 3_575 ?
Zr1 O3 2.0648(17) . ?
Zr1 O3 2.0648(17) 3_575 ?
O1 C1 1.271(4) . ?
C1 C2 1.475(10) . ?
C2 C3 1.380(8) . ?
C2 C3 1.380(8) 141_566 ?
C3 H3 0.9300 . ?
C3 C4 1.410(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(9) . ?
C5 C6 1.480(14) . ?
C6 C7 1.406(13) 141_566 ?
C6 C7 1.406(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.457(16) . ?
C8 C9 1.452(16) . ?
C8 C12 1.426(18) . ?
C9 C9 1.46(2) 142_554 ?
C9 C10 1.411(15) . ?
C10 C11 1.453(15) . ?
C11 C11 1.42(2) 30_565 ?
C12 C12 1.33(3) 142_554 ?
C12 C13 1.50(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.34(2) . ?
C14 C14 1.37(4) 142_554 ?
C14 H14 0.9300 . ?

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
_geom_angle_publ_flag
Zr1 Zr1 Zr1 60.0 175_564 176_575 ?
Zr1 Zr1 Zr1 90.0 176_575 130_575 ?
Zr1 Zr1 Zr1 60.000(1) 175_564 130_575 ?
Zr1 Zr1 Zr1 90.000(1) 175_564 149_566 ?
Zr1 Zr1 Zr1 60.0 130_575 149_566 ?
Zr1 Zr1 Zr1 60.0 176_575 149_566 ?
O1 Zr1 Zr1 110.84(8) 3_575 176_575 ?
O1 Zr1 Zr1 164.01(8) . 149_566 ?
O1 Zr1 Zr1 164.01(8) 187_665 176_575 ?
O1 Zr1 Zr1 74.04(8) . 175_564 ?
O1 Zr1 Zr1 74.04(8) 3_575 149_566 ?
O1 Zr1 Zr1 110.84(8) . 130_575 ?
O1 Zr1 Zr1 109.31(8) . 176_575 ?
O1 Zr1 Zr1 110.84(8) 187_665 175_564 ?
O1 Zr1 Zr1 109.31(8) 187_665 149_566 ?
O1 Zr1 Zr1 164.01(8) 3_575 175_564 ?
O1 Zr1 Zr1 110.84(8) 116_465 149_566 ?
O1 Zr1 Zr1 164.01(8) 116_465 130_575 ?
O1 Zr1 Zr1 109.31(8) 116_465 175_564 ?
O1 Zr1 Zr1 74.04(8) 187_665 130_575 ?
O1 Zr1 Zr1 109.31(8) 3_575 130_575 ?
O1 Zr1 Zr1 74.04(8) 116_465 176_575 ?
O1 Zr1 O1 74.54(16) . 116_465 ?
O1 Zr1 O1 74.54(16) 187_665 3_575 ?
O1 Zr1 O1 78.20(16) . 187_665 ?
O1 Zr1 O1 121.93(16) 187_665 116_465 ?
O1 Zr1 O1 78.20(16) 3_575 116_465 ?
O1 Zr1 O1 121.93(16) . 3_575 ?
O2 Zr1 Zr1 38.15(11) 3_575 149_566 ?
O2 Zr1 Zr1 38.15(11) . 175_564 ?
O2 Zr1 Zr1 94.58(16) . 149_566 ?
O2 Zr1 Zr1 94.58(16) 3_575 130_575 ?
O2 Zr1 Zr1 94.58(16) 3_575 175_564 ?
O2 Zr1 Zr1 38.15(11) 3_575 176_575 ?
O2 Zr1 Zr1 94.58(16) . 176_575 ?
O2 Zr1 Zr1 38.15(11) . 130_575 ?
O2 Zr1 O1 140.09(9) . 116_465 ?
O2 Zr1 O1 140.09(9) . 3_575 ?
O2 Zr1 O1 140.09(9) 3_575 187_665 ?
O2 Zr1 O1 73.61(16) 3_575 116_465 ?
O2 Zr1 O1 73.61(16) . . ?
O2 Zr1 O1 140.09(9) 3_575 . ?
O2 Zr1 O1 73.61(16) 3_575 3_575 ?
O2 Zr1 O1 73.61(16) . 187_665 ?
O2 Zr1 O2 120.1(4) 3_575 . ?
O3 Zr1 Zr1 83.78(18) . 130_575 ?
O3 Zr1 Zr1 83.77(18) 3_575 176_575 ?
O3 Zr1 Zr1 32.20(7) 3_575 130_575 ?
O3 Zr1 Zr1 83.77(18) 3_575 175_564 ?
O3 Zr1 Zr1 32.20(7) . 176_575 ?
O3 Zr1 Zr1 32.20(7) . 175_564 ?
O3 Zr1 Zr1 83.78(18) . 149_566 ?
O3 Zr1 Zr1 32.20(7) 3_575 149_566 ?
O3 Zr1 O1 142.46(8) . 187_665 ?
O3 Zr1 O1 142.46(8) . 3_575 ?
O3 Zr1 O1 82.09(18) 3_575 187_665 ?
O3 Zr1 O1 142.46(8) 3_575 116_465 ?
O3 Zr1 O1 82.09(18) . 116_465 ?
O3 Zr1 O1 82.08(18) . . ?
O3 Zr1 O1 82.09(18) 3_575 3_575 ?
O3 Zr1 O1 142.46(8) 3_575 . ?
O3 Zr1 O2 70.29(14) 3_575 . ?
O3 Zr1 O2 70.29(14) . . ?
O3 Zr1 O2 70.29(14) 3_575 3_575 ?
O3 Zr1 O2 70.29(14) . 3_575 ?
O3 Zr1 O3 95.1(4) 3_575 . ?
C1 O1 Zr1 132.7(3) . . ?
Zr1 O2 Zr1 103.7(2) 130_575 . ?
Zr1 O2 Zr1 103.7(2) 175_564 . ?
Zr1 O2 Zr1 103.7(2) 175_564 130_575 ?
Zr1 O3 Zr1 115.60(14) 176_575 . ?
Zr1 O3 Zr1 115.60(14) 176_575 175_564 ?
Zr1 O3 Zr1 115.60(14) 175_564 . ?
O1 C1 O1 126.5(6) . 141_566 ?
O1 C1 C2 116.7(3) . . ?
O1 C1 C2 116.7(3) 141_566 . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 C1 120.5(4) 141_566 . ?
C3 C2 C3 119.0(9) 141_566 . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(8) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C4 119.0(10) . 141_566 ?
C4 C5 C6 120.5(5) . . ?
C4 C5 C6 120.5(5) 141_566 . ?
C7 C6 C5 121.5(7) . . ?
C7 C6 C5 121.5(7) 141_566 . ?
C7 C6 C7 112.2(13) . 141_566 ?
C6 C7 H7A 107.0 . . ?
C6 C7 H7B 107.0 . . ?
C6 C7 C8 121.1(11) . . ?
H7A C7 H7B 106.8 . . ?
C8 C7 H7A 107.0 . . ?
C8 C7 H7B 107.0 . . ?
C9 C8 C7 119.3(11) . . ?
C12 C8 C7 123.6(12) . . ?
C12 C8 C9 117.1(11) . . ?
C8 C9 C9 119.6(7) . 142_554 ?
C10 C9 C8 121.5(11) . . ?
C10 C9 C9 118.7(7) . 142_554 ?
C9 C10 C9 54.2(10) . 141_566 ?
C9 C10 C11 122.3(11) . . ?
C11 C10 C9 98.2(8) . 141_566 ?
C10 C11 C10 37.3(9) . 141_566 ?
C11 C11 C10 118.5(6) 30_565 141_566 ?
C11 C11 C10 118.5(6) 30_565 . ?
C8 C12 C13 118.2(14) . . ?
C12 C12 C8 123.2(8) 142_554 . ?
C12 C12 C13 118.4(10) 142_554 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(19) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C14 121.1(13) . 142_554 ?
C13 C14 H14 119.4 . . ?
C14 C14 H14 119.4 142_554 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b_sq
_database_code_depnum_ccdc_archive 'CCDC 1819074'
_audit_update_record             
;
2018-01-24 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2018-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            MOF-2
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C768 H624 Hf24 O128)'
_chemical_formula_sum            'C192.03 H156.02 Hf6 O32.01'
_chemical_formula_weight         4046.75
_chemical_melting_point          ?
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'
Hf Hf -0.5830 6.1852 '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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/4, z+1/4'
'-x+1/4, -y+1/4, z'
'y+1/4, -x, z+1/4'
'x+1/4, -z, y+1/4'
'x, -y+1/4, -z+1/4'
'x+1/4, z+1/4, -y'
'z+1/4, y+1/4, -x'
'-x+1/4, y, -z+1/4'
'-z, y+1/4, x+1/4'
'z, x, y'
'y, z, x'
'-y+1/4, -z+1/4, x'
'z, -x+1/4, -y+1/4'
'-y+1/4, z, -x+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, -z+1/4, -x+1/4'
'y+1/4, x+1/4, -z'
'-y, -x, -z'
'-x, z+1/4, y+1/4'
'-x, -z, -y'
'z+1/4, -y, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+3/4, z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'y+1/4, -x+1/2, z+3/4'
'x+1/4, -z+1/2, y+3/4'
'x, -y+3/4, -z+3/4'
'x+1/4, z+3/4, -y+1/2'
'z+1/4, y+3/4, -x+1/2'
'-x+1/4, y+1/2, -z+3/4'
'-z, y+3/4, x+3/4'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'z, -x+3/4, -y+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, -z+3/4, -x+3/4'
'y+1/4, x+3/4, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+3/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x+1/4, z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'y+3/4, -x, z+3/4'
'x+3/4, -z, y+3/4'
'x+1/2, -y+1/4, -z+3/4'
'x+3/4, z+1/4, -y+1/2'
'z+3/4, y+1/4, -x+1/2'
'-x+3/4, y, -z+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-y+3/4, z, -x+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, -z+1/4, -x+3/4'
'y+3/4, x+1/4, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z+1/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'z+3/4, -y, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+3/4, z+1/4'
'-x+3/4, -y+3/4, z'
'y+3/4, -x+1/2, z+1/4'
'x+3/4, -z+1/2, y+1/4'
'x+1/2, -y+3/4, -z+1/4'
'x+3/4, z+3/4, -y'
'z+3/4, y+3/4, -x'
'-x+3/4, y+1/2, -z+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'z+1/2, -x+3/4, -y+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, -z+3/4, -x+1/4'
'y+3/4, x+3/4, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'z+3/4, -y+1/2, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x-1/4, -z-1/4'
'x-1/4, y-1/4, -z'
'-y-1/4, x, -z-1/4'
'-x-1/4, z, -y-1/4'
'-x, y-1/4, z-1/4'
'-x-1/4, -z-1/4, y'
'-z-1/4, -y-1/4, x'
'x-1/4, -y, z-1/4'
'z, -y-1/4, -x-1/4'
'-z, -x, -y'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-z, x-1/4, y-1/4'
'y-1/4, -z, x-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, z-1/4, x-1/4'
'-y-1/4, -x-1/4, z'
'y, x, z'
'x, -z-1/4, -y-1/4'
'x, z, y'
'-z-1/4, y, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/4, -z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-y-1/4, x+1/2, -z+1/4'
'-x-1/4, z+1/2, -y+1/4'
'-x, y+1/4, z+1/4'
'-x-1/4, -z+1/4, y+1/2'
'-z-1/4, -y+1/4, x+1/2'
'x-1/4, -y+1/2, z+1/4'
'z, -y+1/4, -x+1/4'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-z, x+1/4, y+1/4'
'y-1/4, -z+1/2, x+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, z+1/4, x+1/4'
'-y-1/4, -x+1/4, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-z-1/4, y+1/2, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x-1/4, -z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-y+1/4, x, -z+1/4'
'-x+1/4, z, -y+1/4'
'-x+1/2, y-1/4, z+1/4'
'-x+1/4, -z-1/4, y+1/2'
'-z+1/4, -y-1/4, x+1/2'
'x+1/4, -y, z+1/4'
'z+1/2, -y-1/4, -x+1/4'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-z+1/2, x-1/4, y+1/4'
'y+1/4, -z, x+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, z-1/4, x+1/4'
'-y+1/4, -x-1/4, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z-1/4, -y+1/4'
'x+1/2, z, y+1/2'
'-z+1/4, y, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/4, -z-1/4'
'x+1/4, y+1/4, -z'
'-y+1/4, x+1/2, -z-1/4'
'-x+1/4, z+1/2, -y-1/4'
'-x+1/2, y+1/4, z-1/4'
'-x+1/4, -z+1/4, y'
'-z+1/4, -y+1/4, x'
'x+1/4, -y+1/2, z-1/4'
'z+1/2, -y+1/4, -x-1/4'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-z+1/2, x+1/4, y-1/4'
'y+1/4, -z+1/2, x-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, z+1/4, x-1/4'
'-y+1/4, -x+1/4, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-z+1/4, y+1/2, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   39.11982(15)
_cell_length_b                   39.11982(15)
_cell_length_c                   39.11982(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     59867.4(7)
_cell_formula_units_Z            7.99872
_cell_measurement_reflns_used    12470
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.8000
_cell_measurement_theta_min      3.1160
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84320
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             15968
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            34009
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.946
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2180
_reflns_number_total             2486
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2486
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.087
_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)+(0.0327P)²+1177.9690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C8B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C3B) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim
Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C12B) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C3A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C4A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C4B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C8A) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C13B) \\sim Ueq, Uanis(C14B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4. Others
 Fixed Sof: C3A(0.6) H3A(0.6) C3B(0.4) H3B(0.4) C4A(0.6) H4A(0.6) C4B(0.4)
 H4B(0.4) C7(0.5) H7A(0.25) H7B(0.25) C8A(0.15) C8B(0.35) C9(0.5) H9CE(0.25)
 H9CF(0.25) H9AA(0.5) H9AB(0.5) H9BC(0.25) H9BD(0.25) C10(0.5) H10A(0.5)
 H10B(0.5) C12A(0.15) C12B(0.35) C13A(0.3) H13A(0.3) C13B(0.2) H13B(0.2)
 C14A(0.3) H14A(0.3) C14B(0.2) H14B(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9CE,H9CF), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C4A(H4A), C4B(H4B), C13A(H13A), C13B(H13B), C14A(H14A),
 C14B(H14B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Hf1 Hf 0.125000 1.125000 0.18777(2) 0.01609(13) Uani 1 4 d S T P . .
O1 O 0.12378(8) 1.07552(8) 0.21532(7) 0.0337(7) Uani 1 1 d . . . . .
O2 O 0.09755(11) 1.09755(11) 0.15245(11) 0.0249(15) Uani 1 6 d S T P . .
O3 O 0.15977(11) 1.09023(11) 0.15977(11) 0.0276(16) Uani 1 6 d S T P . .
C1 C 0.12314(18) 1.04505(12) 0.20495(12) 0.0415(15) Uani 1 2 d S TU P A .
C2 C 0.1200(2) 1.01817(13) 0.23183(13) 0.0494(15) Uani 1 2 d S TU P . .
C3A C 0.1257(3) 1.0259(3) 0.2659(3) 0.057(2) Uani 0.6 1 d . U . A 1
H3A H 0.129724 1.048544 0.272028 0.068 Uiso 0.6 1 calc R . . A 1
C3B C 0.1083(4) 1.0286(4) 0.2662(3) 0.044(3) Uani 0.4 1 d . U . A 2
H3B H 0.102644 1.051209 0.270767 0.053 Uiso 0.4 1 calc R . . A 2
C4A C 0.1255(3) 1.0010(3) 0.2912(3) 0.073(3) Uani 0.6 1 d . U . A 1
H4A H 0.130285 1.006475 0.313850 0.088 Uiso 0.6 1 calc R . . A 1
C4B C 0.1061(5) 1.0036(4) 0.2916(4) 0.068(4) Uani 0.4 1 d . U . A 2
H4B H 0.097724 1.008456 0.313275 0.082 Uiso 0.4 1 calc R . . A 2
C5 C 0.1181(3) 0.9682(3) 0.2818(3) 0.109(3) Uani 1 2 d S TU P . .
C6 C 0.1166(4) 0.9399(3) 0.3101(3) 0.118(3) Uani 1 2 d S TU P . .
C7 C 0.1102(4) 0.9051(4) 0.2995(4) 0.087(4) Uani 0.5 1 d . U . . .
H7A H 0.128778 0.896116 0.285829 0.105 Uiso 0.25 1 calc R . . A 1
H7B H 0.088946 0.903176 0.286834 0.105 Uiso 0.25 1 calc R . . A 1
C8A C 0.1077(10) 0.8863(10) 0.3355(10) 0.048(9) Uani 0.15 1 d . U . . 1
C8B C 0.1117(4) 0.8753(5) 0.3244(5) 0.048(4) Uani 0.35 1 d . U . . 2
C9 C 0.1407(3) 0.8720(3) 0.3470(3) 0.060(3) Uani 0.5 1 d . U . . .
H9CE H 0.160776 0.868298 0.332873 0.072 Uiso 0.25 1 calc R . . A 2
H9CF H 0.143831 0.893796 0.358372 0.072 Uiso 0.5 2 calc R . . A 2
H9AA H 0.123344 0.888616 0.352948 0.072 Uiso 0.5 1 calc R . . A -1
H9AB H 0.133745 0.861380 0.325711 0.072 Uiso 0.5 1 calc R . . A -1
H9BC H 0.152207 0.862652 0.327100 0.072 Uiso 0.25 1 calc R . . A 1
H9BD H 0.154630 0.890792 0.355242 0.072 Uiso 0.25 1 calc R . . A 1
C10 C 0.1722(3) 0.8903(3) 0.3407(3) 0.064(3) Uani 0.5 1 d . U . A -1
H10A H 0.179839 0.883871 0.317989 0.076 Uiso 0.5 1 calc R . . A -1
H10B H 0.166401 0.914399 0.339653 0.076 Uiso 0.5 1 calc R . . A -1
C11 C 0.2009(3) 0.8874(2) 0.3626(2) 0.099(3) Uani 1 2 d S TU P . .
C12A C 0.0796(11) 0.8692(11) 0.3428(11) 0.059(10) Uani 0.15 1 d . U . . 1
C12B C 0.0823(4) 0.8545(4) 0.3295(5) 0.055(4) Uani 0.35 1 d . U . . 2
C13A C 0.0525(7) 0.8580(7) 0.3090(7) 0.080(7) Uani 0.3 1 d . U . . 2
H13A H 0.052979 0.871979 0.289760 0.096 Uiso 0.3 1 calc R . . . 2
C13B C 0.0435(12) 0.8721(12) 0.3243(13) 0.098(13) Uani 0.2 1 d . U . . 1
H13B H 0.041872 0.886368 0.305331 0.117 Uiso 0.2 1 calc R . . . 1
C14A C 0.0245(9) 0.8418(8) 0.3168(8) 0.113(10) Uani 0.3 1 d . U . . 2
H14A H 0.004284 0.847040 0.305491 0.135 Uiso 0.3 1 calc R . . . 2
C14B C 0.0164(12) 0.8560(12) 0.3340(11) 0.103(14) Uani 0.2 1 d . U . . 1
H14B H -0.004235 0.861467 0.323580 0.123 Uiso 0.2 1 calc R . . . 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 Hf1 3.4726(4) 130_575 ?
Hf1 Hf1 3.4726(4) 149_566 ?
Hf1 Hf1 3.4726(4) 175_564 ?
Hf1 Hf1 3.4726(4) 176_575 ?
Hf1 O1 2.216(3) 3_575 ?
Hf1 O1 2.216(3) 187_665 ?
Hf1 O1 2.216(3) 116_465 ?
Hf1 O1 2.216(3) . ?
Hf1 O2 2.0531(16) 3_575 ?
Hf1 O2 2.0531(16) . ?
Hf1 O3 2.214(3) . ?
Hf1 O3 2.214(3) 3_575 ?
O1 C1 1.259(4) . ?
C1 C2 1.492(10) . ?
C2 C3A 1.385(11) . ?
C2 C3A 1.385(11) 141_566 ?
C2 C3B 1.476(14) 141_566 ?
C2 C3B 1.476(14) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.391(15) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.40(2) . ?
C4A H4A 0.9300 . ?
C4A C5 1.367(14) . ?
C4B H4B 0.9300 . ?
C4B C5 1.511(19) . ?
C5 C6 1.566(19) . ?
C6 C7 1.446(17) . ?
C6 C7 1.446(17) 141_566 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8A 1.59(4) . ?
C7 C8B 1.52(2) . ?
C8A C9 1.48(4) . ?
C8A C12A 1.32(6) . ?
C8B C9 1.45(2) . ?
C8B C12B 1.43(2) . ?
C9 C9 1.38(2) 142_554 ?
C9 H9CE 0.9700 . ?
C9 H9CF 0.86(2) 141_566 ?
C9 H9CF 0.9700 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.447(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.417(15) . ?
C11 C11 1.38(2) 30_565 ?
C12A C12A 1.46(8) 142_554 ?
C12A C13B 1.59(6) . ?
C12B C12B 1.38(3) 142_554 ?
C12B C13A 1.42(3) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.30(4) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.29(6) . ?
C14A C14A 1.38(6) 142_554 ?
C14A H14A 0.9300 . ?
C14B C14B 1.22(8) 142_554 ?
C14B H14B 0.9300 . ?

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
_geom_angle_publ_flag
Hf1 Hf1 Hf1 60.0 149_566 130_575 ?
Hf1 Hf1 Hf1 90.0 175_564 149_566 ?
Hf1 Hf1 Hf1 60.0 176_575 149_566 ?
Hf1 Hf1 Hf1 60.0 176_575 175_564 ?
Hf1 Hf1 Hf1 60.0 175_564 130_575 ?
Hf1 Hf1 Hf1 90.0 176_575 130_575 ?
O1 Hf1 Hf1 109.18(8) 116_465 175_564 ?
O1 Hf1 Hf1 111.05(8) 187_665 175_564 ?
O1 Hf1 Hf1 164.06(8) 3_575 175_564 ?
O1 Hf1 Hf1 164.06(8) 187_665 176_575 ?
O1 Hf1 Hf1 109.18(8) 3_575 130_575 ?
O1 Hf1 Hf1 111.05(8) 3_575 176_575 ?
O1 Hf1 Hf1 109.18(8) . 176_575 ?
O1 Hf1 Hf1 111.05(8) . 130_575 ?
O1 Hf1 Hf1 74.11(8) 187_665 130_575 ?
O1 Hf1 Hf1 74.11(8) 116_465 176_575 ?
O1 Hf1 Hf1 164.06(8) 116_465 130_575 ?
O1 Hf1 Hf1 111.05(8) 116_465 149_566 ?
O1 Hf1 Hf1 164.06(8) . 149_566 ?
O1 Hf1 Hf1 109.18(8) 187_665 149_566 ?
O1 Hf1 Hf1 74.11(8) 3_575 149_566 ?
O1 Hf1 Hf1 74.11(8) . 175_564 ?
O1 Hf1 O1 78.54(16) 187_665 . ?
O1 Hf1 O1 121.81(16) 187_665 116_465 ?
O1 Hf1 O1 74.08(16) 187_665 3_575 ?
O1 Hf1 O1 121.81(16) 3_575 . ?
O1 Hf1 O1 78.54(16) 3_575 116_465 ?
O1 Hf1 O1 74.08(16) 116_465 . ?
O2 Hf1 Hf1 83.91(17) 3_575 175_564 ?
O2 Hf1 Hf1 32.25(7) 3_575 149_566 ?
O2 Hf1 Hf1 32.25(7) 3_575 130_575 ?
O2 Hf1 Hf1 32.25(7) . 176_575 ?
O2 Hf1 Hf1 83.91(17) . 130_575 ?
O2 Hf1 Hf1 83.91(17) 3_575 176_575 ?
O2 Hf1 Hf1 32.25(7) . 175_564 ?
O2 Hf1 Hf1 83.91(17) . 149_566 ?
O2 Hf1 O1 81.90(18) . 116_465 ?
O2 Hf1 O1 142.70(8) . 187_665 ?
O2 Hf1 O1 81.90(18) 3_575 3_575 ?
O2 Hf1 O1 142.70(8) 3_575 116_465 ?
O2 Hf1 O1 81.90(18) 3_575 187_665 ?
O2 Hf1 O1 142.70(8) . 3_575 ?
O2 Hf1 O1 142.70(8) 3_575 . ?
O2 Hf1 O1 81.90(18) . . ?
O2 Hf1 O2 95.4(4) . 3_575 ?
O2 Hf1 O3 70.55(13) 3_575 . ?
O2 Hf1 O3 70.55(13) . 3_575 ?
O2 Hf1 O3 70.55(13) 3_575 3_575 ?
O2 Hf1 O3 70.55(13) . . ?
O3 Hf1 Hf1 94.85(15) 3_575 175_564 ?
O3 Hf1 Hf1 94.85(15) . 149_566 ?
O3 Hf1 Hf1 94.85(15) . 176_575 ?
O3 Hf1 Hf1 38.34(10) . 175_564 ?
O3 Hf1 Hf1 38.33(10) 3_575 176_575 ?
O3 Hf1 Hf1 38.33(10) 3_575 149_566 ?
O3 Hf1 Hf1 94.85(15) 3_575 130_575 ?
O3 Hf1 Hf1 38.34(10) . 130_575 ?
O3 Hf1 O1 73.57(15) 3_575 116_465 ?
O3 Hf1 O1 139.83(9) . 3_575 ?
O3 Hf1 O1 139.83(9) . 116_465 ?
O3 Hf1 O1 73.57(15) 3_575 3_575 ?
O3 Hf1 O1 73.57(15) . 187_665 ?
O3 Hf1 O1 139.83(9) 3_575 . ?
O3 Hf1 O1 73.57(15) . . ?
O3 Hf1 O1 139.83(9) 3_575 187_665 ?
O3 Hf1 O3 120.7(3) 3_575 . ?
C1 O1 Hf1 132.1(3) . . ?
Hf1 O2 Hf1 115.49(14) 175_564 . ?
Hf1 O2 Hf1 115.49(14) 175_564 176_575 ?
Hf1 O2 Hf1 115.49(14) 176_575 . ?
Hf1 O3 Hf1 103.3(2) 175_564 . ?
Hf1 O3 Hf1 103.3(2) 175_564 130_575 ?
Hf1 O3 Hf1 103.3(2) 130_575 . ?
O1 C1 O1 127.5(6) . 141_566 ?
O1 C1 C2 116.2(3) 141_566 . ?
O1 C1 C2 116.2(3) . . ?
C3A C2 C1 120.7(5) 141_566 . ?
C3A C2 C1 120.7(5) . . ?
C3A C2 C3A 113.4(10) . 141_566 ?
C3A C2 C3B 121.0(8) . 141_566 ?
C3A C2 C3B 27.5(6) 141_566 141_566 ?
C3B C2 C1 118.2(6) 141_566 . ?
C3B C2 C1 118.2(6) . . ?
C3B C2 C3B 114.1(12) 141_566 . ?
C2 C3A H3A 119.0 . . ?
C2 C3A C4A 122.1(10) . . ?
C4A C3A H3A 119.0 . . ?
C2 C3B H3B 120.9 . . ?
C4B C3B C2 118.2(13) . . ?
C4B C3B H3B 120.9 . . ?
C3A C4A H4A 121.0 . . ?
C5 C4A C3A 118.0(12) . . ?
C5 C4A H4A 121.0 . . ?
C3B C4B H4B 121.8 . . ?
C3B C4B C5 116.3(15) . . ?
C5 C4B H4B 121.8 . . ?
C4A C5 C4A 117.4(15) . 141_566 ?
C4A C5 C4B 123.3(13) . 141_566 ?
C4A C5 C4B 30.3(7) 141_566 141_566 ?
C4A C5 C6 118.8(8) . . ?
C4A C5 C6 118.8(8) 141_566 . ?
C4B C5 C4B 111.5(16) 141_566 . ?
C4B C5 C6 117.3(9) 141_566 . ?
C4B C5 C6 117.3(9) . . ?
C7 C6 C5 118.0(9) 141_566 . ?
C7 C6 C5 118.0(9) . . ?
C7 C6 C7 120.6(17) . 141_566 ?
C6 C7 H7A 111.6 . . ?
C6 C7 H7B 111.6 . . ?
C6 C7 C8A 101.0(19) . . ?
C6 C7 C8B 122.1(15) . . ?
H7A C7 H7B 109.4 . . ?
C8A C7 H7A 111.6 . . ?
C8A C7 H7B 111.6 . . ?
C9 C8A C7 113(3) . . ?
C12A C8A C7 118(3) . . ?
C12A C8A C9 118(3) . . ?
C9 C8B C7 119.7(14) . . ?
C12B C8B C7 119.7(15) . . ?
C12B C8B C9 119.7(14) . . ?
C8A C9 H9CF 84.8(16) . 141_566 ?
C8A C9 H9AA 37.4 . . ?
C8A C9 H9AB 69.8 . . ?
C8A C9 H9BC 107.6 . . ?
C8A C9 H9BD 107.6 . . ?
C8B C9 H9CE 107.4 . . ?
C8B C9 H9CF 107.4 . . ?
C9 C9 C8A 119.0(16) 142_554 . ?
C9 C9 C8B 119.9(8) 142_554 . ?
C9 C9 H9CE 107.4 142_554 . ?
C9 C9 H9CF 109.7(5) 142_554 141_566 ?
C9 C9 H9CF 107.4 142_554 . ?
C9 C9 H9AA 107.8 142_554 . ?
C9 C9 H9AB 107.8 142_554 . ?
C9 C9 H9BC 107.6 142_554 . ?
C9 C9 H9BD 107.6 142_554 . ?
C9 C9 C10 118.1(7) 142_554 . ?
H9CE C9 H9CF 106.9 . . ?
H9AA C9 H9CF 52.9 . 141_566 ?
H9AA C9 H9AB 107.1 . . ?
H9AA C9 H9BC 140.3 . . ?
H9AA C9 H9BD 78.7 . . ?
H9AB C9 H9CF 141.6 . 141_566 ?
H9AB C9 H9BC 44.0 . . ?
H9AB C9 H9BD 140.1 . . ?
H9BC C9 H9CF 127.5 . 141_566 ?
H9BC C9 H9BD 107.0 . . ?
H9BD C9 H9CF 26.0 . 141_566 ?
C10 C9 C8A 120.2(18) . . ?
C10 C9 H9CF 60.5(5) . 141_566 ?
C10 C9 H9AA 107.8 . . ?
C10 C9 H9AB 107.8 . . ?
C10 C9 H9BC 69.9 . . ?
C10 C9 H9BD 37.2 . . ?
C9 C10 H9CF 36.1(10) . 141_566 ?
C9 C10 H10A 106.8 . . ?
C9 C10 H10B 106.8 . . ?
H10A C10 H9CF 135.9 . 141_566 ?
H10A C10 H10B 106.6 . . ?
H10B C10 H9CF 77.0 . 141_566 ?
C11 C10 C9 122.1(11) . . ?
C11 C10 H9CF 114.1(11) . 141_566 ?
C11 C10 H10A 106.8 . . ?
C11 C10 H10B 106.8 . . ?
C11 C11 C10 118.9(7) 30_565 . ?
C8A C12A C12A 121(2) . 142_554 ?
C8A C12A C13B 127(4) . . ?
C12A C12A C13B 112(2) 142_554 . ?
C12B C12B C8B 120.3(10) 142_554 . ?
C12B C12B C13A 117.8(14) 142_554 . ?
C13A C12B C8B 121.9(18) . . ?
C12B C13A H13A 119.7 . . ?
C14A C13A C12B 121(3) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13B H13B 118.0 . . ?
C14B C13B C12A 124(4) . . ?
C14B C13B H13B 118.0 . . ?
C13A C14A C14A 120.8(19) . 142_554 ?
C13A C14A H14A 119.6 . . ?
C14A C14A H14A 119.6 142_554 . ?
C13B C14B H14B 118.2 . . ?
C14B C14B C13B 124(3) 142_554 . ?
C14B C14B H14B 118.2 142_554 . ?

_olex2_submission_special_instructions 'No special instructions were received'
