# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_hf-mof-2-cr2o7
_database_code_depnum_ccdc_archive 'CCDC 2026199'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C256 H160 Cr6 Hf24 N16 O130)'
_chemical_formula_sum            'C32 H20 Cr0.75 Hf3 N2 O17.75'
_chemical_formula_weight         1290.97
_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 0.0181 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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   15.08800(10)
_cell_length_b                   15.08800(10)
_cell_length_c                   60.1315(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13688.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17189
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.4050
_cell_measurement_theta_min      2.8810
_shelx_estimated_absorpt_T_max   0.252
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    9.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            24012
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.667
_diffrn_reflns_theta_min         3.020
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  36.36   0.38    1.80    --   -0.90  27.00  97.00  122
  2  ω     62.00  87.08   0.38    1.80    --   -0.90  27.00  97.00   66
  3  ω    114.00 140.22   0.38    7.20    --  105.10  27.00  97.00   69
  4  ω     27.00  77.16   0.38    7.20    --  105.10 -27.00 -64.00  132
  5  ω    -38.00  28.88   0.38    1.80    --   -0.90 -82.00 -90.00  176
  6  ω    -54.00 -29.68   0.38    1.80    --    0.90 -27.00 -64.00   64
  7  ω     82.00 193.34   0.38    7.20    --  105.10  38.00-120.00  293
  8  ω     16.00 122.02   0.38    7.20    --  105.10 -38.00 -30.00  279
  9  ω     25.00  86.94   0.38    7.20    --  105.10 -57.00 150.00  163
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3550
_reflns_number_total             3844
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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         1.721
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.127
_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)+(0.0896P)²+50.5424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 O5-Cr1
 1.67 with sigma of 0.005
 Cr1-O6
 1.67 with sigma of 0.005
 O7-Cr1
 1.67 with sigma of 0.005
 Cr2-O7 = O7-Cr1
 1.67 with sigma of 0.005
 Cr2-Cr1
 3.1 with sigma of 0.02
 O8-Cr2
 1.67 with sigma of 0.005
 O9-Cr2 = Cr2-O8
 1.67 with sigma of 0.005
 O9-Cr2 = Cr2-O10
 1.67 with sigma of 0.005
 O5-O5_$1 \\sim O7-O6
 with sigma of 0.005
 O5-O7 \\sim O7-O8
 with sigma of 0.005
 O9-O7 \\sim O7-O5
 with sigma of 0.005
 O10-O7 \\sim O7-O9
 with sigma of 0.005
 O10-O7 \\sim O7-O5
 with sigma of 0.005
 O9-O7 \\sim O7-O6
 with sigma of 0.005
 O10-O9 \\sim O8-O7
 with sigma of 0.005
 O10-O8 \\sim O8-O7
 with sigma of 0.005
 O9-O8 \\sim O8-O7
 with sigma of 0.005
3. Rigid bond restraints
 O10, Cr2, O9, O8, O7, Cr1, O5, O6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O5 \\sim Cr1 \\sim O6 \\sim O7 \\sim Cr2 \\sim O8 \\sim O9 \\sim O10: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O5) \\sim Ueq, Uanis(Cr1) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim
Ueq, Uanis(Cr2) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O5) = Uanis(O6)
5. Rigid body (RIGU) restrains
 O5, Cr1, O6, O7, O8, Cr2, O9, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: O5(0.125) Cr1(0.125) O6(0.125) O7(0.125) Cr2(0.0625) O8(0.0625)
 O9(0.0625) O10(0.0625) O5'(0.5)
7.a Ternary CH refined with riding coordinates:
 O3(H3), O4(H4)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C7(H7), C4(H4A), C6(H6)
;
_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 0.5000 0.2500 0.58449(2) 0.02556(15) Uani 1 4 d S T P A .
Hf2 Hf 0.61659(2) 0.36659(2) 0.6250 0.03181(15) Uani 1 2 d S T P . .
O3 O 0.5994(2) 0.2500 0.60759(6) 0.0259(7) Uani 1 2 d S T P A .
H3 H 0.6520 0.2500 0.5980 0.031 Uiso 1 2 calc RS T P . .
O4 O 0.6365(3) 0.2500 0.64702(5) 0.0315(8) Uani 1 2 d S T P A .
H4 H 0.6898 0.2500 0.6563 0.038 Uiso 1 2 calc RS T P . .
O2 O 0.41136(19) 0.1636(2) 0.56547(5) 0.0368(7) Uani 1 1 d . . . . .
O1 O 0.3325(2) 0.0931(3) 0.59196(5) 0.0484(9) Uani 1 1 d . . . . .
O5 O 0.7571(8) 0.34029(17) 0.6243(3) 0.075(3) Uani 0.125 1 d D U . A 1
N1 N 0.0000 0.0147(6) 0.52266(10) 0.0570(19) Uani 1 2 d S T P . .
C5 C 0.2860(3) 0.0781(4) 0.55525(7) 0.0400(10) Uani 1 1 d . . . . .
Cr1 Cr 0.8045(4) 0.2500 0.61328(10) 0.0776(18) Uani 0.25 2 d DS TU P A 1
C2 C 0.1563(3) 0.0250(4) 0.52542(7) 0.0476(13) Uani 1 1 d . . . . .
C8 C 0.3481(3) 0.1146(4) 0.57231(7) 0.0390(10) Uani 1 1 d . . . . .
C3 C 0.2192(3) 0.0870(4) 0.51894(8) 0.0512(13) Uani 1 1 d . . . . .
H3A H 0.2176 0.1102 0.5046 0.061 Uiso 1 1 calc R . . . .
C1 C 0.0764(3) 0.0078(5) 0.51147(8) 0.0543(15) Uani 1 1 d . . . . .
C7 C 0.1611(3) -0.0125(5) 0.54607(8) 0.0591(16) Uani 1 1 d . . . . .
H7 H 0.1201 -0.0557 0.5501 0.071 Uiso 1 1 calc R . . . .
C4 C 0.2843(3) 0.1148(4) 0.53359(7) 0.0458(11) Uani 1 1 d . . . . .
H4A H 0.3260 0.1568 0.5293 0.055 Uiso 1 1 calc R . . . .
C6 C 0.2259(4) 0.0126(5) 0.56114(10) 0.0566(15) Uani 1 1 d . . . . .
H6 H 0.2290 -0.0142 0.5750 0.068 Uiso 1 1 calc R . . . .
O6 O 0.7930(11) 0.2500 0.58570(13) 0.075(3) Uani 0.25 2 d DS TU P A 1
O7 O 0.9122(6) 0.2500 0.6197(3) 0.092(3) Uani 0.25 2 d DS TU P A 1
Cr2 Cr 0.9724(9) 0.2039(13) 0.6400(3) 0.100(4) Uani 0.0625 1 d D U . A 1
O8 O 1.0000 0.281(2) 0.6586(3) 0.096(4) Uani 0.125 2 d DS TU P A 1
O9 O 1.0643(14) 0.160(2) 0.6291(4) 0.100(5) Uani 0.0625 1 d D U . A 1
O10 O 0.913(2) 0.125(2) 0.6524(5) 0.099(5) Uani 0.0625 1 d D U . A 1
O5' O 0.7606(3) 0.3595(4) 0.62597(8) 0.0281(13) Uani 0.5 1 d . . . A 2


_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 Hf2 3.4819(3) . ?
Hf1 Hf2 3.4819(3) 10_554 ?
Hf1 Hf2 3.4819(3) 27_566 ?
Hf1 Hf2 3.4819(3) 20_657 ?
Hf1 O3 2.045(3) . ?
Hf1 O3 2.045(3) 10_554 ?
Hf1 O4 2.340(4) 20_657 ?
Hf1 O4 2.340(4) 27_566 ?
Hf1 O2 2.190(3) 10_554 ?
Hf1 O2 2.190(3) . ?
Hf1 O2 2.190(3) 29 ?
Hf1 O2 2.190(3) 22_655 ?
Hf2 Hf1 3.4820(3) 27_566 ?
Hf2 O3 2.0633(17) 20_657 ?
Hf2 O3 2.0632(17) . ?
Hf2 O4 2.222(2) 20_657 ?
Hf2 O4 2.222(2) . ?
Hf2 O1 2.215(3) 16 ?
Hf2 O1 2.215(3) 10_554 ?
Hf2 O5 2.157(12) . ?
Hf2 O5 2.157(12) 7_546 ?
Hf2 O5' 2.176(5) . ?
Hf2 O5' 2.176(5) 7_546 ?
O3 Hf2 2.0633(17) 27_566 ?
O4 Hf1 2.340(4) 27_566 ?
O4 Hf2 2.222(2) 27_566 ?
O2 C8 1.275(6) . ?
O1 Hf2 2.215(3) 10_554 ?
O1 C8 1.248(6) . ?
O5 Cr1 1.676(5) . ?
N1 C1 1.339(5) 22 ?
N1 C1 1.339(5) . ?
C5 C8 1.494(6) . ?
C5 C4 1.415(6) . ?
C5 C6 1.388(8) . ?
Cr1 O5 1.676(5) 29 ?
Cr1 O6 1.668(5) . ?
Cr1 O7 1.671(4) . ?
C2 C3 1.389(8) . ?
C2 C1 1.491(6) . ?
C2 C7 1.367(8) . ?
C3 C4 1.384(6) . ?
C1 C1 1.400(9) 6_556 ?
C7 C6 1.386(7) . ?
O7 Cr2 1.670(5) . ?
O7 Cr2 2.235(17) 22_755 ?
O7 Cr2 1.670(5) 29 ?
O7 Cr2 2.235(17) 10_654 ?
O7 O9 1.51(4) 10_654 ?
O7 O9 1.51(4) 22_755 ?
Cr2 O7 2.235(17) 10_654 ?
Cr2 Cr2 0.83(3) 22_755 ?
Cr2 Cr2 1.62(4) 10_654 ?
Cr2 Cr2 1.39(4) 29 ?
Cr2 O8 1.21(3) 10_654 ?
Cr2 O8 1.669(4) . ?
Cr2 O9 1.083(9) 22_755 ?
Cr2 O9 2.22(4) 10_654 ?
Cr2 O9 1.670(4) . ?
Cr2 O10 1.667(5) . ?
Cr2 O10 2.23(3) 22_755 ?
O8 Cr2 1.21(3) 10_654 ?
O8 Cr2 1.669(4) 22_755 ?
O8 Cr2 1.21(3) 29 ?
O8 O8 0.95(7) 10_654 ?
O9 O7 1.51(4) 10_654 ?
O9 Cr2 1.083(9) 22_755 ?
O9 Cr2 2.22(4) 10_654 ?
O9 O10 1.535(13) 22_755 ?
O10 Cr2 2.23(3) 22_755 ?
O10 O9 1.535(13) 22_755 ?

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
Hf2 Hf1 Hf2 60.692(6) 20_657 10_554 ?
Hf2 Hf1 Hf2 91.202(10) 27_566 20_657 ?
Hf2 Hf1 Hf2 60.691(6) . 20_657 ?
Hf2 Hf1 Hf2 60.691(6) . 27_566 ?
Hf2 Hf1 Hf2 60.692(6) 27_566 10_554 ?
Hf2 Hf1 Hf2 91.201(11) . 10_554 ?
O3 Hf1 Hf2 83.99(9) 10_554 . ?
O3 Hf1 Hf2 83.99(9) . 10_554 ?
O3 Hf1 Hf2 32.21(3) 10_554 10_554 ?
O3 Hf1 Hf2 32.21(3) . 27_566 ?
O3 Hf1 Hf2 32.21(3) . . ?
O3 Hf1 Hf2 32.21(3) 10_554 20_657 ?
O3 Hf1 Hf2 83.99(9) . 20_657 ?
O3 Hf1 Hf2 83.99(9) 10_554 27_566 ?
O3 Hf1 O3 94.4(2) 10_554 . ?
O3 Hf1 O4 71.17(6) 10_554 27_566 ?
O3 Hf1 O4 71.17(6) . 27_566 ?
O3 Hf1 O4 71.17(6) 10_554 20_657 ?
O3 Hf1 O4 71.17(6) . 20_657 ?
O3 Hf1 O2 143.40(9) . . ?
O3 Hf1 O2 143.40(9) . 29 ?
O3 Hf1 O2 84.65(11) 10_554 29 ?
O3 Hf1 O2 143.40(9) 10_554 10_554 ?
O3 Hf1 O2 84.65(12) . 10_554 ?
O3 Hf1 O2 84.65(11) 10_554 . ?
O3 Hf1 O2 143.40(9) 10_554 22_655 ?
O3 Hf1 O2 84.65(11) . 22_655 ?
O4 Hf1 Hf2 96.44(7) 27_566 20_657 ?
O4 Hf1 Hf2 39.02(5) 20_657 . ?
O4 Hf1 Hf2 39.02(5) 27_566 10_554 ?
O4 Hf1 Hf2 96.44(8) 20_657 27_566 ?
O4 Hf1 Hf2 96.44(8) 20_657 10_554 ?
O4 Hf1 Hf2 39.02(5) 27_566 27_566 ?
O4 Hf1 Hf2 39.02(5) 20_657 20_657 ?
O4 Hf1 Hf2 96.44(8) 27_566 . ?
O4 Hf1 O4 123.27(17) 20_657 27_566 ?
O2 Hf1 Hf2 111.90(9) . 27_566 ?
O2 Hf1 Hf2 110.96(8) 29 10_554 ?
O2 Hf1 Hf2 110.95(8) 10_554 27_566 ?
O2 Hf1 Hf2 167.07(9) 10_554 10_554 ?
O2 Hf1 Hf2 75.88(9) 22_655 27_566 ?
O2 Hf1 Hf2 75.88(9) 10_554 . ?
O2 Hf1 Hf2 167.07(9) 29 27_566 ?
O2 Hf1 Hf2 75.88(9) . 10_554 ?
O2 Hf1 Hf2 110.95(7) . 20_657 ?
O2 Hf1 Hf2 111.90(9) 22_655 10_554 ?
O2 Hf1 Hf2 111.90(9) 10_554 20_657 ?
O2 Hf1 Hf2 167.06(9) . . ?
O2 Hf1 Hf2 167.07(9) 22_655 20_657 ?
O2 Hf1 Hf2 110.96(8) 22_655 . ?
O2 Hf1 Hf2 111.91(9) 29 . ?
O2 Hf1 Hf2 75.88(9) 29 20_657 ?
O2 Hf1 O4 140.53(8) 22_655 20_657 ?
O2 Hf1 O4 140.53(8) 29 27_566 ?
O2 Hf1 O4 73.99(11) 10_554 20_657 ?
O2 Hf1 O4 73.99(11) 29 20_657 ?
O2 Hf1 O4 140.53(8) . 20_657 ?
O2 Hf1 O4 73.99(11) . 27_566 ?
O2 Hf1 O4 73.99(11) 22_655 27_566 ?
O2 Hf1 O4 140.53(8) 10_554 27_566 ?
O2 Hf1 O2 75.27(15) . 22_655 ?
O2 Hf1 O2 117.04(18) . 10_554 ?
O2 Hf1 O2 75.27(15) 10_554 29 ?
O2 Hf1 O2 117.04(17) 22_655 29 ?
O2 Hf1 O2 73.08(17) . 29 ?
O2 Hf1 O2 73.08(17) 10_554 22_655 ?
Hf1 Hf2 Hf1 88.801(10) . 27_566 ?
O3 Hf2 Hf1 31.89(8) . . ?
O3 Hf2 Hf1 31.89(8) 20_657 27_566 ?
O3 Hf2 Hf1 82.00(9) 20_657 . ?
O3 Hf2 Hf1 82.00(9) . 27_566 ?
O3 Hf2 O3 92.5(2) . 20_657 ?
O3 Hf2 O4 69.17(10) . . ?
O3 Hf2 O4 73.36(14) . 20_657 ?
O3 Hf2 O4 73.36(14) 20_657 . ?
O3 Hf2 O4 69.17(10) 20_657 20_657 ?
O3 Hf2 O1 141.71(12) . 16 ?
O3 Hf2 O1 79.79(14) . 10_554 ?
O3 Hf2 O1 79.79(14) 20_657 16 ?
O3 Hf2 O1 141.71(12) 20_657 10_554 ?
O3 Hf2 O5 87.5(3) 20_657 7_546 ?
O3 Hf2 O5 145.5(5) . 7_546 ?
O3 Hf2 O5 145.5(5) 20_657 . ?
O3 Hf2 O5 87.5(3) . . ?
O3 Hf2 O5' 95.57(19) 20_657 7_546 ?
O3 Hf2 O5' 146.24(15) 20_657 . ?
O3 Hf2 O5' 95.57(19) . . ?
O3 Hf2 O5' 146.25(15) . 7_546 ?
O4 Hf2 Hf1 41.53(11) . 27_566 ?
O4 Hf2 Hf1 94.89(8) . . ?
O4 Hf2 Hf1 94.90(8) 20_657 27_566 ?
O4 Hf2 Hf1 41.53(11) 20_657 . ?
O4 Hf2 O4 124.7(2) . 20_657 ?
O1 Hf2 Hf1 160.29(10) 16 . ?
O1 Hf2 Hf1 71.72(10) 16 27_566 ?
O1 Hf2 Hf1 160.29(10) 10_554 27_566 ?
O1 Hf2 Hf1 71.72(10) 10_554 . ?
O1 Hf2 O4 134.85(13) 16 20_657 ?
O1 Hf2 O4 134.84(13) 10_554 . ?
O1 Hf2 O4 72.70(11) 10_554 20_657 ?
O1 Hf2 O4 72.70(11) 16 . ?
O1 Hf2 O1 127.9(2) 16 10_554 ?
O5 Hf2 Hf1 114.6(4) 7_546 . ?
O5 Hf2 Hf1 113.0(4) 7_546 27_566 ?
O5 Hf2 Hf1 114.6(4) . 27_566 ?
O5 Hf2 Hf1 113.0(4) . . ?
O5 Hf2 O4 142.3(5) . 20_657 ?
O5 Hf2 O4 74.5(4) 7_546 20_657 ?
O5 Hf2 O4 74.5(4) . . ?
O5 Hf2 O4 142.3(5) 7_546 . ?
O5 Hf2 O1 79.1(5) 7_546 10_554 ?
O5 Hf2 O1 72.1(5) . 10_554 ?
O5 Hf2 O1 72.1(5) 7_546 16 ?
O5 Hf2 O1 79.1(5) . 16 ?
O5 Hf2 O5 111.22(17) . 7_546 ?
O5' Hf2 Hf1 119.90(14) . . ?
O5' Hf2 Hf1 117.44(14) 7_546 . ?
O5' Hf2 Hf1 119.90(14) 7_546 27_566 ?
O5' Hf2 Hf1 117.44(14) . 27_566 ?
O5' Hf2 O4 144.39(14) 7_546 . ?
O5' Hf2 O4 79.1(2) 7_546 20_657 ?
O5' Hf2 O4 79.1(2) . . ?
O5' Hf2 O4 144.39(14) . 20_657 ?
O5' Hf2 O1 72.04(16) 7_546 16 ?
O5' Hf2 O1 73.65(17) . 16 ?
O5' Hf2 O1 73.65(17) 7_546 10_554 ?
O5' Hf2 O1 72.04(16) . 10_554 ?
O5' Hf2 O5' 95.7(4) . 7_546 ?
Hf1 O3 Hf2 115.90(10) . 27_566 ?
Hf1 O3 Hf2 115.90(10) . . ?
Hf2 O3 Hf2 116.99(15) . 27_566 ?
Hf2 O4 Hf1 99.45(13) . 27_566 ?
Hf2 O4 Hf1 99.45(13) 27_566 27_566 ?
Hf2 O4 Hf2 104.67(14) . 27_566 ?
C8 O2 Hf1 129.3(3) . . ?
C8 O1 Hf2 135.5(3) . 10_554 ?
Cr1 O5 Hf2 125.2(7) . . ?
C1 N1 C1 118.9(6) 22 . ?
C4 C5 C8 120.0(4) . . ?
C6 C5 C8 119.8(4) . . ?
C6 C5 C4 120.1(4) . . ?
O5 Cr1 O5 108.8(6) 29 . ?
O6 Cr1 O5 110.4(7) . . ?
O6 Cr1 O5 110.4(7) . 29 ?
O6 Cr1 O7 109.4(4) . . ?
O7 Cr1 O5 108.9(4) . 29 ?
O7 Cr1 O5 108.9(4) . . ?
C3 C2 C1 120.8(5) . . ?
C7 C2 C3 119.9(4) . . ?
C7 C2 C1 118.8(5) . . ?
O2 C8 C5 117.4(4) . . ?
O1 C8 O2 126.7(4) . . ?
O1 C8 C5 115.9(4) . . ?
C4 C3 C2 120.7(5) . . ?
N1 C1 C2 113.6(4) . . ?
N1 C1 C1 120.6(3) . 6_556 ?
C1 C1 C2 125.7(3) 6_556 . ?
C2 C7 C6 121.2(5) . . ?
C3 C4 C5 118.7(5) . . ?
C7 C6 C5 119.3(6) . . ?
Cr1 O7 Cr2 152.1(6) . 22_755 ?
Cr1 O7 Cr2 152.1(6) . 10_654 ?
Cr2 O7 Cr1 134.3(8) . . ?
Cr2 O7 Cr1 134.3(8) 29 . ?
Cr2 O7 Cr2 36.2(10) 10_654 22_755 ?
Cr2 O7 Cr2 46.3(11) 29 22_755 ?
Cr2 O7 Cr2 18.2(6) . 22_755 ?
Cr2 O7 Cr2 46.3(12) . 10_654 ?
Cr2 O7 Cr2 49.2(14) . 29 ?
Cr2 O7 Cr2 18.2(6) 29 10_654 ?
O9 O7 Cr1 108.3(7) 22_755 . ?
O9 O7 Cr1 108.3(7) 10_654 . ?
O9 O7 Cr2 48.4(5) 10_654 10_654 ?
O9 O7 Cr2 83.9(11) 22_755 10_654 ?
O9 O7 Cr2 88.5(14) 10_654 . ?
O9 O7 Cr2 39.4(6) 10_654 29 ?
O9 O7 Cr2 88.5(14) 22_755 29 ?
O9 O7 Cr2 83.9(11) 10_654 22_755 ?
O9 O7 Cr2 48.4(5) 22_755 22_755 ?
O9 O7 Cr2 39.4(6) 22_755 . ?
O9 O7 O9 127.7(16) 10_654 22_755 ?
O7 Cr2 O7 84.1(7) . 10_654 ?
O7 Cr2 O9 42.8(10) . 10_654 ?
O7 Cr2 O9 109.4(3) . . ?
O7 Cr2 O10 152.7(7) . 22_755 ?
Cr2 Cr2 O7 65.4(7) 29 . ?
Cr2 Cr2 O7 85.6(10) 10_654 . ?
Cr2 Cr2 O7 48.2(5) 10_654 10_654 ?
Cr2 Cr2 O7 38.8(3) 22_755 10_654 ?
Cr2 Cr2 O7 71.9(5) 29 10_654 ?
Cr2 Cr2 O7 122.9(6) 22_755 . ?
Cr2 Cr2 Cr2 59.1(9) 22_755 10_654 ?
Cr2 Cr2 Cr2 30.9(9) 29 10_654 ?
Cr2 Cr2 Cr2 90.00(2) 22_755 29 ?
Cr2 Cr2 O8 45.6(8) 29 . ?
Cr2 Cr2 O8 75.6(5) 22_755 . ?
Cr2 Cr2 O8 43.3(7) 10_654 . ?
Cr2 Cr2 O8 69.9(8) 22_755 10_654 ?
Cr2 Cr2 O9 85.0(6) 10_654 . ?
Cr2 Cr2 O9 104.4(11) 22_755 10_654 ?
Cr2 Cr2 O9 22.7(10) 29 10_654 ?
Cr2 Cr2 O9 120.8(19) 22_755 22_755 ?
Cr2 Cr2 O9 33.8(5) 22_755 . ?
Cr2 Cr2 O9 113.4(10) 29 . ?
Cr2 Cr2 O9 48.4(10) 10_654 10_654 ?
Cr2 Cr2 O10 135.8(11) 29 . ?
Cr2 Cr2 O10 93.6(18) 10_654 22_755 ?
Cr2 Cr2 O10 39.3(10) 22_755 22_755 ?
Cr2 Cr2 O10 152.8(7) 10_654 . ?
Cr2 Cr2 O10 122.3(9) 22_755 . ?
Cr2 Cr2 O10 122.5(11) 29 22_755 ?
O8 Cr2 O7 109.4(3) . . ?
O8 Cr2 O7 141(3) 10_654 . ?
O8 Cr2 O7 100.2(13) 10_654 10_654 ?
O8 Cr2 O7 87.3(6) . 10_654 ?
O8 Cr2 Cr2 70.5(19) 10_654 10_654 ?
O8 Cr2 Cr2 79(2) 10_654 29 ?
O8 Cr2 O8 34(3) 10_654 . ?
O8 Cr2 O9 109.4(3) . . ?
O8 Cr2 O9 98.5(15) 10_654 . ?
O8 Cr2 O9 67.3(11) . 10_654 ?
O8 Cr2 O9 101(3) 10_654 10_654 ?
O8 Cr2 O10 84(2) 10_654 . ?
O8 Cr2 O10 62(2) 10_654 22_755 ?
O8 Cr2 O10 87.6(9) . 22_755 ?
O9 Cr2 O7 62(2) 22_755 . ?
O9 Cr2 O7 75.4(9) 10_654 10_654 ?
O9 Cr2 O7 42.6(10) . 10_654 ?
O9 Cr2 O7 105.1(8) 22_755 10_654 ?
O9 Cr2 Cr2 128(2) 22_755 29 ?
O9 Cr2 Cr2 142.0(13) 22_755 10_654 ?
O9 Cr2 O8 164(2) 22_755 . ?
O9 Cr2 O8 147(3) 22_755 10_654 ?
O9 Cr2 O9 105(3) 22_755 10_654 ?
O9 Cr2 O9 117.3(9) . 10_654 ?
O9 Cr2 O9 87(2) 22_755 . ?
O9 Cr2 O10 105.7(14) 22_755 22_755 ?
O9 Cr2 O10 43.6(9) . 22_755 ?
O9 Cr2 O10 63.8(7) 22_755 . ?
O10 Cr2 O7 109.6(3) . . ?
O10 Cr2 O7 75.3(9) 22_755 10_654 ?
O10 Cr2 O7 152.0(10) . 10_654 ?
O10 Cr2 O8 109.6(3) . . ?
O10 Cr2 O9 142(2) 22_755 10_654 ?
O10 Cr2 O9 131.3(7) . 10_654 ?
O10 Cr2 O9 109.5(3) . . ?
O10 Cr2 O10 83.0(18) . 22_755 ?
Cr2 O8 Cr2 66.2(17) 10_654 . ?
Cr2 O8 Cr2 54.9(16) 29 . ?
Cr2 O8 Cr2 66.2(16) 29 22_755 ?
Cr2 O8 Cr2 54.9(16) 10_654 22_755 ?
Cr2 O8 Cr2 28.9(10) 22_755 . ?
Cr2 O8 Cr2 40.1(15) 29 10_654 ?
O8 O8 Cr2 45.6(8) 10_654 . ?
O8 O8 Cr2 101(2) 10_654 10_654 ?
O8 O8 Cr2 45.6(8) 10_654 22_755 ?
O8 O8 Cr2 101(2) 10_654 29 ?
O7 O9 Cr2 48.7(10) 10_654 10_654 ?
O7 O9 Cr2 89.1(7) 10_654 . ?
O7 O9 O10 127(2) 10_654 22_755 ?
Cr2 O9 O7 78.2(15) 22_755 10_654 ?
Cr2 O9 Cr2 29.6(12) 22_755 10_654 ?
Cr2 O9 Cr2 25.4(14) 22_755 . ?
Cr2 O9 Cr2 46.5(6) . 10_654 ?
Cr2 O9 O10 77.0(7) 22_755 22_755 ?
O10 O9 Cr2 87.9(16) 22_755 . ?
O10 O9 Cr2 96.2(10) 22_755 10_654 ?
Cr2 O10 Cr2 18.4(3) . 22_755 ?
O9 O10 Cr2 39.3(3) 22_755 . ?
O9 O10 Cr2 48.6(8) 22_755 22_755 ?

_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
;
