# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_NU-1008-TFS
_database_code_depnum_ccdc_archive 'CCDC 2501576'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Lu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H18 Br2 F4 O18 Zr3 [+ solvent]'
_chemical_formula_sum            'C38 H18 Br2 F4 O18 Zr3'
_chemical_formula_weight         1271.98
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'

_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      hexagonal
_space_group_IT_number           191
_space_group_name_H-M_alt        'P 6/m m m'
_space_group_name_Hall           '-P 6 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   40.2180(9)
_cell_length_b                   40.2180(9)
_cell_length_c                   11.6882(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16372.7(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    33339
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      76.9420
_cell_measurement_theta_min      2.1960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            102036
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.414
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      302(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5728
_reflns_number_total             6510
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.230
_refine_diff_density_min         -2.216
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         6319
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.219
_refine_ls_shift/su_max          0.172
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²+0.0712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2035
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 O6-C39
 1.25 with sigma of 0.02
 C46-C39
 1.25 with sigma of 0.02
 C46-O19
 2.33 with sigma of 0.02
 O6-O19
 2.33 with sigma of 0.02
 C39-O19
 1.25 with sigma of 0.02
 O6-C46
 2.1 with sigma of 0.02
 C46-F1 = C46-F2
 1.58 with sigma of 0.02
 F1-F2
 2.5 with sigma of 0.02
2. Restrained planarity
 O6, C39, C46, O19
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C39) = Uanis(C46)
Uanis(O6) = Uanis(O19)
4. Others
 Fixed Sof: H4A(0.25) H3A(0.25) C39(0.5) F1(0.5) F2(0.5)
5.a Riding coordinates:
 O4(H4A), O3(H3A)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C7(H7), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.07114(2) 0.53557(2) 0.500000 0.02106(3) Uani 1 4 d S T P . .
Zr2 Zr 0.000000 0.45586(2) 0.35080(2) 0.03658(3) Uani 1 2 d S T P . .
Br1 Br 0.23970(2) 0.47940(2) 0.72103(2) 0.10608(8) Uani 1 2 d S T P . .
O1 O 0.10245(2) 0.51800(2) 0.61692(6) 0.03801(18) Uani 1 1 d . . . . .
O4 O 0.03435(4) 0.47513(4) 0.500000 0.0817(5) Uani 1 2 d S T P . .
H4A H 0.048558 0.465037 0.500000 0.098 Uiso 0.5 2 d R U P . .
O2 O 0.05747(2) 0.46587(2) 0.70856(8) 0.0649(2) Uani 1 1 d . . . . .
O3 O 0.03353(3) 0.51677(2) 0.34893(14) 0.0777(4) Uani 1 2 d S T P . .
H3A H 0.047400 0.523681 0.289083 0.093 Uiso 0.5 2 d R U P . .
O5 O 0.000000 0.40118(3) 0.40882(17) 0.1125(5) Uani 1 2 d S T P . .
C8 C 0.21061(2) 0.48201(3) 0.94047(9) 0.0456(3) Uani 1 1 d . . . . .
C5 C 0.17954(2) 0.48403(3) 0.87457(9) 0.0461(3) Uani 1 1 d . . . . .
C2 C 0.12242(2) 0.48830(3) 0.75334(9) 0.0461(3) Uani 1 1 d . . . . .
C9 C 0.24084(3) 0.48167(6) 0.88242(13) 0.0527(4) Uani 1 2 d S T P . .
C1 C 0.09182(2) 0.49095(3) 0.68615(10) 0.0451(3) Uani 1 1 d . . . . .
C6 C 0.14420(3) 0.45184(3) 0.85857(12) 0.0654(4) Uani 1 1 d . . . . .
H6 H 0.139252 0.428413 0.888805 0.078 Uiso 1 1 calc R U . . .
C3 C 0.15794(3) 0.52061(3) 0.76762(11) 0.0614(4) Uani 1 1 d . . . . .
H3 H 0.163024 0.543839 0.735489 0.074 Uiso 1 1 calc R U . . .
C7 C 0.11584(3) 0.45426(3) 0.79728(13) 0.0658(4) Uani 1 1 d . . . . .
H7 H 0.092094 0.432313 0.786237 0.079 Uiso 1 1 calc R U . . .
C4 C 0.18607(3) 0.51834(4) 0.83009(12) 0.0677(4) Uani 1 1 d . . . . .
H4 H 0.209675 0.540383 0.841969 0.081 Uiso 1 1 calc R U . . .
O6 O 0.000000 0.45637(7) 0.1607(2) 0.16087(15) Uani 1 2 d DS TU P . .
O19 O 0.05052(8) 0.48271(8) 0.000000 0.16087(15) Uani 1 2 d DS TU P . .
C39 C 0.02056(13) 0.45833(14) 0.0718(4) 0.37738(19) Uani 0.5 1 d D U P . .
C46 C 0.000000 0.41949(9) 0.0469(5) 0.37738(19) Uani 1 2 d DS TU P . .
F1 F -0.04499(11) 0.38671(18) 0.0253(9) 0.4149(3) Uani 0.5 1 d D U P . .
F2 F 0.01701(11) 0.39487(13) 0.1112(5) 0.3801(3) Uani 0.5 1 d D U P . .


_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 Zr2 3.51181(13) 16_556 ?
Zr1 Zr2 3.51181(14) 13_566 ?
Zr1 Zr2 3.51181(14) 4_565 ?
Zr1 Zr2 3.51183(14) . ?
Zr1 O1 2.2005(7) . ?
Zr1 O1 2.2003(7) 16_556 ?
Zr1 O1 2.2005(7) 21_565 ?
Zr1 O1 2.2005(7) 12_566 ?
Zr1 O4 2.1218(12) . ?
Zr1 O4 2.1217(12) 21_565 ?
Zr1 O3 2.1986(14) 16_556 ?
Zr1 O3 2.1986(14) . ?
Zr2 Zr2 3.5505(3) 4_565 ?
Zr2 Zr2 3.4878(2) 16_556 ?
Zr2 O4 2.1165(8) . ?
Zr2 O4 2.1165(8) 9_556 ?
Zr2 O2 2.2483(8) 9_556 ?
Zr2 O2 2.2483(8) 16_556 ?
Zr2 O3 2.1251(6) 4_565 ?
Zr2 O3 2.1251(6) . ?
Zr2 O5 2.3012(13) . ?
Zr2 O6 2.222(3) . ?
Br1 C9 1.8880(15) . ?
O1 C1 1.2473(12) . ?
O2 C1 1.2653(9) . ?
C8 C8 1.392(2) 16_557 ?
C8 C5 1.5042(15) . ?
C8 C9 1.3983(13) . ?
C5 C6 1.3752(12) . ?
C5 C4 1.3713(19) . ?
C2 C1 1.5079(15) . ?
C2 C3 1.3787(12) . ?
C2 C7 1.3586(18) . ?
C6 C7 1.391(2) . ?
C3 C4 1.3873(19) . ?
O6 C39 1.306(6) . ?
O6 C39 1.306(6) 24 ?
O19 C39 1.391(5) . ?
O19 C39 1.391(5) 16 ?
C39 C39 1.432(9) 24 ?
C39 C39 1.678(10) 16 ?
C39 C46 1.938(7) 16 ?
C39 C46 1.385(6) . ?
C39 F1 1.860(9) 24 ?
C46 C46 1.097(12) 16 ?
C46 F1 1.827(6) 9 ?
C46 F1 1.640(4) 24 ?
C46 F1 1.827(6) 16 ?
C46 F1 1.640(4) . ?
C46 F2 1.640(7) 24 ?
C46 F2 1.640(7) . ?
F1 F1 0.59(2) 16 ?
F1 F2 1.674(9) 24 ?
F2 F2 1.185(8) 24 ?

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
Zr2 Zr1 Zr2 59.548(4) 4_565 13_566 ?
Zr2 Zr1 Zr2 59.548(4) 16_556 . ?
Zr2 Zr1 Zr2 90.244(4) 13_566 . ?
Zr2 Zr1 Zr2 90.243(4) 4_565 16_556 ?
Zr2 Zr1 Zr2 60.729(4) 13_566 16_556 ?
Zr2 Zr1 Zr2 60.730(4) 4_565 . ?
O1 Zr1 Zr2 110.375(18) 16_556 4_565 ?
O1 Zr1 Zr2 110.557(15) 16_556 16_556 ?
O1 Zr1 Zr2 110.555(15) . . ?
O1 Zr1 Zr2 164.801(14) . 4_565 ?
O1 Zr1 Zr2 110.378(18) 21_565 16_556 ?
O1 Zr1 Zr2 110.551(15) 21_565 4_565 ?
O1 Zr1 Zr2 110.378(18) 12_566 . ?
O1 Zr1 Zr2 74.588(13) 12_566 4_565 ?
O1 Zr1 Zr2 74.593(13) . 16_556 ?
O1 Zr1 Zr2 164.799(14) 16_556 13_566 ?
O1 Zr1 Zr2 74.590(13) 16_556 . ?
O1 Zr1 Zr2 110.379(18) . 13_566 ?
O1 Zr1 Zr2 164.797(14) 21_565 . ?
O1 Zr1 Zr2 74.588(13) 21_565 13_566 ?
O1 Zr1 Zr2 110.551(15) 12_566 13_566 ?
O1 Zr1 Zr2 164.797(14) 12_566 16_556 ?
O1 Zr1 O1 120.59(3) 16_556 21_565 ?
O1 Zr1 O1 76.79(4) 16_556 . ?
O1 Zr1 O1 76.78(4) 21_565 12_566 ?
O1 Zr1 O1 74.78(3) 16_556 12_566 ?
O1 Zr1 O1 120.59(3) . 12_566 ?
O1 Zr1 O1 74.78(3) . 21_565 ?
O1 Zr1 O3 78.26(3) 16_556 . ?
O1 Zr1 O3 78.26(3) . 16_556 ?
O1 Zr1 O3 142.561(17) 12_566 16_556 ?
O1 Zr1 O3 142.564(17) . . ?
O1 Zr1 O3 78.26(3) 21_565 16_556 ?
O1 Zr1 O3 78.26(3) 12_566 . ?
O1 Zr1 O3 142.567(17) 16_556 16_556 ?
O1 Zr1 O3 142.561(17) 21_565 . ?
O4 Zr1 Zr2 88.66(4) 21_565 16_556 ?
O4 Zr1 Zr2 34.00(2) 21_565 13_566 ?
O4 Zr1 Zr2 34.00(2) 21_565 4_565 ?
O4 Zr1 Zr2 34.00(2) . 16_556 ?
O4 Zr1 Zr2 88.66(4) . 13_566 ?
O4 Zr1 Zr2 88.66(4) . 4_565 ?
O4 Zr1 Zr2 34.00(2) . . ?
O4 Zr1 Zr2 88.66(4) 21_565 . ?
O4 Zr1 O1 79.36(4) . . ?
O4 Zr1 O1 141.561(19) . 12_566 ?
O4 Zr1 O1 79.36(4) 21_565 21_565 ?
O4 Zr1 O1 141.561(19) . 21_565 ?
O4 Zr1 O1 141.561(19) 21_565 . ?
O4 Zr1 O1 141.557(19) 21_565 16_556 ?
O4 Zr1 O1 79.36(4) . 16_556 ?
O4 Zr1 O1 79.36(4) 21_565 12_566 ?
O4 Zr1 O4 105.69(10) 21_565 . ?
O4 Zr1 O3 68.91(3) 21_565 16_556 ?
O4 Zr1 O3 68.91(3) 21_565 . ?
O4 Zr1 O3 68.91(3) . . ?
O4 Zr1 O3 68.91(3) . 16_556 ?
O3 Zr1 Zr2 88.76(3) . 13_566 ?
O3 Zr1 Zr2 34.992(16) 16_556 16_556 ?
O3 Zr1 Zr2 34.991(16) . 4_565 ?
O3 Zr1 Zr2 88.76(3) 16_556 4_565 ?
O3 Zr1 Zr2 88.76(3) . 16_556 ?
O3 Zr1 Zr2 88.76(3) 16_556 . ?
O3 Zr1 Zr2 34.991(16) . . ?
O3 Zr1 Zr2 34.992(16) 16_556 13_566 ?
O3 Zr1 O3 106.85(7) 16_556 . ?
Zr1 Zr2 Zr1 89.756(4) . 13_566 ?
Zr1 Zr2 Zr2 59.635(2) . 4_565 ?
Zr1 Zr2 Zr2 59.635(2) 13_566 4_565 ?
Zr2 Zr2 Zr1 60.226(2) 16_556 13_566 ?
Zr2 Zr2 Zr1 60.226(2) 16_556 . ?
Zr2 Zr2 Zr2 89.999(1) 16_556 4_565 ?
O4 Zr2 Zr1 34.09(3) 9_556 13_566 ?
O4 Zr2 Zr1 34.09(3) . . ?
O4 Zr2 Zr1 88.26(4) 9_556 . ?
O4 Zr2 Zr1 88.26(4) . 13_566 ?
O4 Zr2 Zr2 87.72(5) . 4_565 ?
O4 Zr2 Zr2 34.52(3) 9_556 16_556 ?
O4 Zr2 Zr2 34.52(3) . 16_556 ?
O4 Zr2 Zr2 87.72(5) 9_556 4_565 ?
O4 Zr2 O4 68.84(6) . 9_556 ?
O4 Zr2 O2 140.43(4) 9_556 16_556 ?
O4 Zr2 O2 140.43(3) . 9_556 ?
O4 Zr2 O2 76.37(5) 9_556 9_556 ?
O4 Zr2 O2 76.37(5) . 16_556 ?
O4 Zr2 O3 106.61(6) 9_556 . ?
O4 Zr2 O3 70.40(5) . . ?
O4 Zr2 O3 106.61(6) . 4_565 ?
O4 Zr2 O3 70.40(5) 9_556 4_565 ?
O4 Zr2 O5 78.18(6) 9_556 . ?
O4 Zr2 O5 78.18(6) . . ?
O4 Zr2 O6 145.44(3) 9_556 . ?
O4 Zr2 O6 145.44(3) . . ?
O2 Zr2 Zr1 161.94(2) 16_556 13_566 ?
O2 Zr2 Zr1 72.21(2) 9_556 13_566 ?
O2 Zr2 Zr1 72.21(2) 16_556 . ?
O2 Zr2 Zr1 161.94(2) 9_556 . ?
O2 Zr2 Zr2 107.97(2) 16_556 16_556 ?
O2 Zr2 Zr2 107.97(2) 9_556 16_556 ?
O2 Zr2 Zr2 109.57(2) 9_556 4_565 ?
O2 Zr2 Zr2 109.57(2) 16_556 4_565 ?
O2 Zr2 O2 125.81(4) 9_556 16_556 ?
O2 Zr2 O5 76.75(3) 9_556 . ?
O2 Zr2 O5 76.75(3) 16_556 . ?
O3 Zr2 Zr1 88.31(3) 4_565 . ?
O3 Zr2 Zr1 88.31(3) . 13_566 ?
O3 Zr2 Zr1 36.39(4) . . ?
O3 Zr2 Zr1 36.39(4) 4_565 13_566 ?
O3 Zr2 Zr2 33.34(2) 4_565 4_565 ?
O3 Zr2 Zr2 33.34(2) . 4_565 ?
O3 Zr2 Zr2 90.59(4) 4_565 16_556 ?
O3 Zr2 Zr2 90.59(4) . 16_556 ?
O3 Zr2 O2 139.99(4) . 9_556 ?
O3 Zr2 O2 77.72(3) . 16_556 ?
O3 Zr2 O2 139.99(4) 4_565 16_556 ?
O3 Zr2 O2 77.72(3) 4_565 9_556 ?
O3 Zr2 O3 66.67(5) . 4_565 ?
O3 Zr2 O5 143.25(4) 4_565 . ?
O3 Zr2 O5 143.26(4) . . ?
O3 Zr2 O6 88.97(8) 4_565 . ?
O3 Zr2 O6 88.97(8) . . ?
O5 Zr2 Zr1 109.68(3) . 13_566 ?
O5 Zr2 Zr1 109.68(3) . . ?
O5 Zr2 Zr2 72.86(5) . 16_556 ?
O5 Zr2 Zr2 162.86(5) . 4_565 ?
O6 Zr2 Zr1 119.46(5) . . ?
O6 Zr2 Zr1 119.46(5) . 13_566 ?
O6 Zr2 Zr2 179.47(8) . 16_556 ?
O6 Zr2 Zr2 89.47(8) . 4_565 ?
O6 Zr2 O2 72.21(4) . 16_556 ?
O6 Zr2 O2 72.21(4) . 9_556 ?
O6 Zr2 O5 107.67(9) . . ?
C1 O1 Zr1 132.94(5) . . ?
Zr2 O4 Zr1 111.91(5) 16_556 . ?
Zr2 O4 Zr1 111.91(5) . . ?
Zr2 O4 Zr2 110.97(6) 16_556 . ?
C1 O2 Zr2 133.91(8) . 16_556 ?
Zr2 O3 Zr1 108.62(5) . . ?
Zr2 O3 Zr1 108.62(5) 4_565 . ?
Zr2 O3 Zr2 113.31(5) 4_565 . ?
C8 C8 C5 120.81(6) 16_557 . ?
C8 C8 C9 119.03(7) 16_557 . ?
C9 C8 C5 120.11(10) . . ?
C6 C5 C8 120.94(11) . . ?
C4 C5 C8 120.14(8) . . ?
C4 C5 C6 118.91(11) . . ?
C3 C2 C1 119.61(10) . . ?
C7 C2 C1 120.91(8) . . ?
C7 C2 C3 119.45(11) . . ?
C8 C9 Br1 119.03(7) 20 . ?
C8 C9 Br1 119.03(7) . . ?
C8 C9 C8 121.92(14) 20 . ?
O1 C1 O2 126.25(10) . . ?
O1 C1 C2 117.61(7) . . ?
O2 C1 C2 116.10(9) . . ?
C5 C6 C7 120.13(12) . . ?
C2 C3 C4 119.78(12) . . ?
C2 C7 C6 120.79(9) . . ?
C5 C4 C3 120.90(9) . . ?
C39 O6 Zr2 142.5(3) 24 . ?
C39 O6 Zr2 142.5(3) . . ?
C39 O6 C39 66.5(4) . 24 ?
C39 O19 C39 74.2(4) . 16 ?
O6 C39 O19 145.2(5) . . ?
O6 C39 C39 142.7(3) . 16 ?
O6 C39 C46 121.3(3) . 16 ?
O6 C39 C46 95.5(3) . . ?
O6 C39 F1 134.3(5) . 24 ?
O19 C39 C39 52.9(2) . 16 ?
O19 C39 C46 90.4(3) . 16 ?
O19 C39 F1 73.1(4) . 24 ?
C39 C39 O6 56.7(2) 24 . ?
C39 C39 O19 138.6(2) 24 . ?
C39 C39 C39 89.998(1) 24 16 ?
C39 C39 C46 58.8(3) 24 . ?
C39 C39 C46 68.32(17) 24 16 ?
C39 C39 C46 44.3(2) 16 16 ?
C39 C39 F1 73.0(3) 16 24 ?
C39 C39 F1 117.2(2) 24 24 ?
C46 C39 O19 119.1(5) . . ?
C46 C39 C39 77.9(3) . 16 ?
C46 C39 C46 33.6(4) . 16 ?
C46 C39 F1 58.6(3) . 24 ?
F1 C39 C46 57.5(3) 24 16 ?
C39 C46 C39 81.4(5) . 9 ?
C39 C46 C39 62.3(5) 24 . ?
C39 C46 C39 43.4(3) 9 16 ?
C39 C46 C39 57.8(4) . 16 ?
C39 C46 C39 57.8(4) 24 9 ?
C39 C46 C39 81.4(5) 24 16 ?
C39 C46 F1 136.7(4) . 16 ?
C39 C46 F1 80.9(3) 24 16 ?
C39 C46 F1 75.4(4) 24 . ?
C39 C46 F1 136.7(4) 24 9 ?
C39 C46 F1 80.9(3) . 9 ?
C39 C46 F1 137.4(4) 24 24 ?
C39 C46 F1 75.4(4) . 24 ?
C39 C46 F1 137.4(4) . . ?
C39 C46 F2 113.0(4) 24 24 ?
C39 C46 F2 113.0(4) . . ?
C39 C46 F2 139.8(5) 24 . ?
C39 C46 F2 139.8(5) . 24 ?
C46 C46 C39 44.3(2) 16 9 ?
C46 C46 C39 102.1(3) 16 24 ?
C46 C46 C39 102.1(3) 16 . ?
C46 C46 C39 44.3(2) 16 16 ?
C46 C46 F1 62.5(3) 16 9 ?
C46 C46 F1 81.1(4) 16 24 ?
C46 C46 F1 62.5(3) 16 16 ?
C46 C46 F1 81.1(4) 16 . ?
C46 C46 F2 117.3(3) 16 . ?
C46 C46 F2 117.3(3) 16 24 ?
F1 C46 C39 59.1(3) 9 16 ?
F1 C46 C39 113.1(4) . 16 ?
F1 C46 C39 71.7(4) 24 16 ?
F1 C46 C39 113.1(4) 24 9 ?
F1 C46 C39 96.9(4) 16 16 ?
F1 C46 C39 71.7(4) . 9 ?
F1 C46 C39 96.9(4) 9 9 ?
F1 C46 C39 59.1(3) 16 9 ?
F1 C46 F1 118.1(6) 16 9 ?
F1 C46 F1 18.7(6) 24 9 ?
F1 C46 F1 133.7(5) . 9 ?
F1 C46 F1 145.7(7) 24 . ?
F1 C46 F1 18.7(6) . 16 ?
F1 C46 F1 133.7(5) 24 16 ?
F1 C46 F2 61.4(3) . 24 ?
F1 C46 F2 102.2(4) . . ?
F1 C46 F2 61.4(3) 24 . ?
F1 C46 F2 102.2(4) 24 24 ?
F2 C46 C39 132.5(3) 24 9 ?
F2 C46 C39 160.5(4) . 9 ?
F2 C46 C39 132.5(3) . 16 ?
F2 C46 C39 160.5(4) 24 16 ?
F2 C46 F1 73.6(3) . 9 ?
F2 C46 F1 109.7(3) . 16 ?
F2 C46 F1 109.8(3) 24 9 ?
F2 C46 F1 73.6(3) 24 16 ?
F2 C46 F2 42.4(3) 24 . ?
C39 F1 C46 63.4(3) 24 16 ?
C46 F1 C39 46.1(2) . 24 ?
C46 F1 C46 36.4(4) . 16 ?
C46 F1 F2 59.3(3) . 24 ?
F1 F1 C39 107.0(3) 16 24 ?
F1 F1 C46 98.8(4) 16 . ?
F1 F1 C46 62.5(3) 16 16 ?
F1 F1 F2 126.9(4) 16 24 ?
F2 F1 C39 91.1(4) 24 24 ?
F2 F1 C46 84.4(3) 24 16 ?
F1 F2 C46 59.3(3) 24 . ?
F2 F2 C46 68.82(14) 24 . ?
F2 F2 F1 125.6(3) 24 24 ?

_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_NU-1008
_database_code_depnum_ccdc_archive 'CCDC 2513590'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Lu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-12-05 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2025-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        NU-1008
_chemical_formula_moiety         'C35 H17 Br2 O16 Zr3'
_chemical_formula_sum            'C35 H17 Br2 O16 Zr3'
_chemical_formula_weight         1126.95
_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'
Br Br -0.6763 1.2805 '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'

_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      hexagonal
_space_group_IT_number           191
_space_group_name_H-M_alt        'P 6/m m m'
_space_group_name_Hall           '-P 6 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   40.5006(3)
_cell_length_b                   40.5006(3)
_cell_length_c                   11.42740(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16233.1(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    44544
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.1610
_cell_measurement_theta_min      2.1870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.420
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             3270
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            104532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.430
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5853
_reflns_number_total             6384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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         1.188
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0517P)²+24.7079P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C6(H6), C10(H10), C3(H3)
;
_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 0.46476(2) 0.53524(2) 0.5000 0.00879(8) Uani 1 4 d S T P . .
Zr2 Zr 0.54387(2) 0.54387(2) 0.65277(2) 0.01334(8) Uani 1 2 d S T P . .
Br1 Br 0.23883(2) 0.47766(2) 0.28598(4) 0.05038(15) Uani 1 2 d S TU P . .
O1 O 0.41623(4) 0.51793(4) 0.38080(13) 0.0168(3) Uani 1 1 d . . . . .
O2 O 0.40886(5) 0.46572(5) 0.28719(15) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.59688(5) 0.59688(5) 0.6008(2) 0.0277(5) Uani 1 2 d S T P . .
O6 O 0.54489(8) 0.54489(8) 0.8450(2) 0.0395(8) Uani 1 2 d S T P . .
O3 O 0.52508(8) 0.55973(13) 0.5000 0.0582(11) Uani 1 2 d S TU P . .
O5 O 0.51691(4) 0.48309(4) 0.6581(4) 0.0577(11) Uani 1 2 d S TU P . .
C8 C 0.27032(6) 0.48004(7) 0.0612(2) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.36608(6) 0.48780(7) 0.2450(2) 0.0220(5) Uani 1 1 d . . . . .
C5 C 0.30341(6) 0.48226(7) 0.1271(2) 0.0227(5) Uani 1 1 d . . . . .
C1 C 0.39969(6) 0.49067(6) 0.3094(2) 0.0204(4) Uani 1 1 d . . . . .
C9 C 0.23971(5) 0.47942(11) 0.1196(3) 0.0235(7) Uani 1 2 d S T P . .
C7 C 0.36207(7) 0.51941(7) 0.2315(2) 0.0304(5) Uani 1 1 d . . . . .
H7 H 0.3806 0.5432 0.2638 0.037 Uiso 1 1 calc R . . . .
C4 C 0.30694(8) 0.45036(8) 0.1426(3) 0.0379(7) Uani 1 1 d . . . . .
H4 H 0.2877 0.4264 0.1137 0.045 Uiso 1 1 calc R . . . .
C6 C 0.33118(8) 0.51673(8) 0.1711(2) 0.0330(6) Uani 1 1 d . . . . .
H6 H 0.3291 0.5389 0.1600 0.040 Uiso 1 1 calc R . . . .
C10 C 0.61025(13) 0.61025(13) 0.5000 0.0390(14) Uani 1 4 d S T P . .
H10 H 0.6337 0.6337 0.5000 0.047 Uiso 1 4 calc RS T P . .
C3 C 0.33843(8) 0.45311(8) 0.2000(3) 0.0374(7) Uani 1 1 d . . . . .
H3 H 0.3410 0.4312 0.2084 0.045 Uiso 1 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 Zr2 3.5091(3) 13_666 ?
Zr1 Zr2 3.5091(3) 4_665 ?
Zr1 Zr2 3.5091(3) 16_556 ?
Zr1 Zr2 3.5092(3) . ?
Zr1 O1 2.1985(14) 19_665 ?
Zr1 O1 2.1985(14) 10_666 ?
Zr1 O1 2.1985(14) . ?
Zr1 O1 2.1985(14) 16_556 ?
Zr1 O3 2.128(3) . ?
Zr1 O3 2.128(3) 19_665 ?
Zr1 O5 2.217(3) 13_666 ?
Zr1 O5 2.217(3) 4_665 ?
Zr2 Zr1 3.5092(3) 13_666 ?
Zr2 Zr2 3.4916(5) 16_556 ?
Zr2 Zr2 3.5534(5) 4_665 ?
Zr2 O2 2.2429(14) 10_666 ?
Zr2 O2 2.2429(15) 13_666 ?
Zr2 O4 2.228(2) . ?
Zr2 O6 2.197(2) . ?
Zr2 O3 2.1281(18) . ?
Zr2 O3 2.1281(18) 7_556 ?
Zr2 O5 2.1371(15) . ?
Zr2 O5 2.1370(15) 4_665 ?
Br1 C9 1.902(3) . ?
O1 C1 1.262(3) . ?
O2 Zr2 2.2428(14) 13_666 ?
O2 C1 1.265(3) . ?
O4 C10 1.273(3) . ?
O3 Zr2 2.1281(18) 16_556 ?
O5 Zr1 2.217(3) 13_666 ?
O5 Zr2 2.1371(15) 4_665 ?
C8 C8 1.398(5) 16 ?
C8 C5 1.501(3) . ?
C8 C9 1.397(2) . ?
C2 C1 1.500(3) . ?
C2 C7 1.377(3) . ?
C2 C3 1.385(3) . ?
C5 C4 1.380(4) . ?
C5 C6 1.377(4) . ?
C9 C8 1.397(2) 20 ?
C7 H7 0.9500 . ?
C7 C6 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.388(3) . ?
C6 H6 0.9500 . ?
C10 O4 1.273(3) 16_556 ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?

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
Zr2 Zr1 Zr2 60.835(8) 4_665 . ?
Zr2 Zr1 Zr2 90.440(9) 16_556 4_665 ?
Zr2 Zr1 Zr2 59.670(8) 13_666 4_665 ?
Zr2 Zr1 Zr2 60.835(8) 13_666 16_556 ?
Zr2 Zr1 Zr2 59.669(8) 16_556 . ?
Zr2 Zr1 Zr2 90.441(9) 13_666 . ?
O1 Zr1 Zr2 74.67(4) 19_665 16_556 ?
O1 Zr1 Zr2 110.47(4) . 16_556 ?
O1 Zr1 Zr2 110.62(4) 10_666 16_556 ?
O1 Zr1 Zr2 165.08(4) 16_556 16_556 ?
O1 Zr1 Zr2 74.67(4) 10_666 . ?
O1 Zr1 Zr2 165.08(4) 10_666 13_666 ?
O1 Zr1 Zr2 110.62(4) 16_556 13_666 ?
O1 Zr1 Zr2 110.48(4) 16_556 . ?
O1 Zr1 Zr2 165.08(4) . . ?
O1 Zr1 Zr2 74.67(4) . 13_666 ?
O1 Zr1 Zr2 110.62(4) 19_665 . ?
O1 Zr1 Zr2 165.08(4) 19_665 4_665 ?
O1 Zr1 Zr2 74.67(4) 16_556 4_665 ?
O1 Zr1 Zr2 110.62(4) . 4_665 ?
O1 Zr1 Zr2 110.47(4) 10_666 4_665 ?
O1 Zr1 Zr2 110.47(4) 19_665 13_666 ?
O1 Zr1 O1 120.23(7) . 10_666 ?
O1 Zr1 O1 120.23(7) 19_665 16_556 ?
O1 Zr1 O1 74.68(8) 10_666 16_556 ?
O1 Zr1 O1 76.57(8) 10_666 19_665 ?
O1 Zr1 O1 76.57(8) . 16_556 ?
O1 Zr1 O1 74.68(8) . 19_665 ?
O1 Zr1 O5 77.53(9) 16_556 4_665 ?
O1 Zr1 O5 142.53(4) . 4_665 ?
O1 Zr1 O5 142.53(4) 19_665 4_665 ?
O1 Zr1 O5 142.53(4) 10_666 13_666 ?
O1 Zr1 O5 77.53(9) 10_666 4_665 ?
O1 Zr1 O5 77.53(9) 19_665 13_666 ?
O1 Zr1 O5 142.53(4) 16_556 13_666 ?
O1 Zr1 O5 77.54(9) . 13_666 ?
O3 Zr1 Zr2 34.46(6) 19_665 4_665 ?
O3 Zr1 Zr2 34.46(6) . . ?
O3 Zr1 Zr2 34.46(6) . 16_556 ?
O3 Zr1 Zr2 89.59(10) . 4_665 ?
O3 Zr1 Zr2 89.59(10) 19_665 16_556 ?
O3 Zr1 Zr2 89.59(10) . 13_666 ?
O3 Zr1 Zr2 34.46(6) 19_665 13_666 ?
O3 Zr1 Zr2 89.59(10) 19_665 . ?
O3 Zr1 O1 141.60(4) 19_665 10_666 ?
O3 Zr1 O1 78.73(10) 19_665 . ?
O3 Zr1 O1 141.60(4) . 16_556 ?
O3 Zr1 O1 78.73(10) . 19_665 ?
O3 Zr1 O1 141.60(4) 19_665 19_665 ?
O3 Zr1 O1 78.73(10) 19_665 16_556 ?
O3 Zr1 O1 141.60(4) . . ?
O3 Zr1 O1 78.73(10) . 10_666 ?
O3 Zr1 O3 107.6(2) 19_665 . ?
O3 Zr1 O5 69.98(8) 19_665 13_666 ?
O3 Zr1 O5 69.98(8) . 13_666 ?
O3 Zr1 O5 69.98(8) 19_665 4_665 ?
O3 Zr1 O5 69.98(8) . 4_665 ?
O5 Zr1 Zr2 89.82(9) 13_666 4_665 ?
O5 Zr1 Zr2 35.53(5) 4_665 4_665 ?
O5 Zr1 Zr2 89.82(9) 13_666 . ?
O5 Zr1 Zr2 89.82(9) 4_665 13_666 ?
O5 Zr1 Zr2 35.53(5) 4_665 . ?
O5 Zr1 Zr2 35.53(5) 13_666 13_666 ?
O5 Zr1 Zr2 89.82(9) 4_665 16_556 ?
O5 Zr1 Zr2 35.53(5) 13_666 16_556 ?
O5 Zr1 O5 109.1(2) 4_665 13_666 ?
Zr1 Zr2 Zr1 89.559(9) 13_666 . ?
Zr1 Zr2 Zr2 59.582(4) 13_666 4_665 ?
Zr1 Zr2 Zr2 59.582(4) . 4_665 ?
Zr2 Zr2 Zr1 60.165(4) 16_556 . ?
Zr2 Zr2 Zr1 60.165(4) 16_556 13_666 ?
Zr2 Zr2 Zr2 90.0 16_556 4_665 ?
O2 Zr2 Zr1 72.42(4) 13_666 13_666 ?
O2 Zr2 Zr1 161.94(4) 10_666 13_666 ?
O2 Zr2 Zr1 161.94(4) 13_666 . ?
O2 Zr2 Zr1 72.42(4) 10_666 . ?
O2 Zr2 Zr2 107.81(5) 10_666 16_556 ?
O2 Zr2 Zr2 109.89(5) 10_666 4_665 ?
O2 Zr2 Zr2 109.89(5) 13_666 4_665 ?
O2 Zr2 Zr2 107.81(5) 13_666 16_556 ?
O2 Zr2 O2 125.55(8) 10_666 13_666 ?
O4 Zr2 Zr1 110.81(5) . 13_666 ?
O4 Zr2 Zr1 110.81(5) . . ?
O4 Zr2 Zr2 164.53(7) . 4_665 ?
O4 Zr2 Zr2 74.53(7) . 16_556 ?
O4 Zr2 O2 75.74(6) . 10_666 ?
O4 Zr2 O2 75.74(6) . 13_666 ?
O6 Zr2 Zr1 120.46(5) . . ?
O6 Zr2 Zr1 120.46(5) . 13_666 ?
O6 Zr2 Zr2 91.08(9) . 4_665 ?
O6 Zr2 Zr2 178.92(10) . 16_556 ?
O6 Zr2 O2 71.81(6) . 13_666 ?
O6 Zr2 O2 71.81(6) . 10_666 ?
O6 Zr2 O4 104.38(11) . . ?
O3 Zr2 Zr1 88.86(10) . 13_666 ?
O3 Zr2 Zr1 88.86(10) 7_556 . ?
O3 Zr2 Zr1 34.46(8) 7_556 13_666 ?
O3 Zr2 Zr1 34.46(8) . . ?
O3 Zr2 Zr2 34.88(7) . 16_556 ?
O3 Zr2 Zr2 88.41(11) 7_556 4_665 ?
O3 Zr2 Zr2 34.88(7) 7_556 16_556 ?
O3 Zr2 Zr2 88.41(11) . 4_665 ?
O3 Zr2 O2 75.67(10) 7_556 13_666 ?
O3 Zr2 O2 75.67(10) . 10_666 ?
O3 Zr2 O2 140.20(7) . 13_666 ?
O3 Zr2 O2 140.20(7) 7_556 10_666 ?
O3 Zr2 O4 78.93(12) 7_556 . ?
O3 Zr2 O4 78.93(12) . . ?
O3 Zr2 O6 145.16(7) . . ?
O3 Zr2 O6 145.16(7) 7_556 . ?
O3 Zr2 O3 69.66(14) . 7_556 ?
O3 Zr2 O5 108.49(16) 7_556 4_665 ?
O3 Zr2 O5 71.53(12) 7_556 . ?
O3 Zr2 O5 71.53(12) . 4_665 ?
O3 Zr2 O5 108.49(16) . . ?
O5 Zr2 Zr1 37.08(9) . 13_666 ?
O5 Zr2 Zr1 37.09(9) 4_665 . ?
O5 Zr2 Zr1 89.09(9) . . ?
O5 Zr2 Zr1 89.09(9) 4_665 13_666 ?
O5 Zr2 Zr2 91.63(11) . 16_556 ?
O5 Zr2 Zr2 33.76(6) . 4_665 ?
O5 Zr2 Zr2 91.63(11) 4_665 16_556 ?
O5 Zr2 Zr2 33.76(6) 4_665 4_665 ?
O5 Zr2 O2 77.32(9) . 13_666 ?
O5 Zr2 O2 140.14(8) 4_665 13_666 ?
O5 Zr2 O2 77.33(9) 4_665 10_666 ?
O5 Zr2 O2 140.14(8) . 10_666 ?
O5 Zr2 O4 143.98(6) 4_665 . ?
O5 Zr2 O4 143.98(6) . . ?
O5 Zr2 O6 89.27(14) . . ?
O5 Zr2 O6 89.27(14) 4_665 . ?
O5 Zr2 O5 67.42(12) 4_665 . ?
C1 O1 Zr1 132.70(13) . . ?
C1 O2 Zr2 133.97(14) . 13_666 ?
C10 O4 Zr2 130.6(3) . . ?
Zr2 O3 Zr1 111.08(12) . . ?
Zr2 O3 Zr1 111.08(12) 16_556 . ?
Zr2 O3 Zr2 110.24(14) . 16_556 ?
Zr2 O5 Zr1 107.38(13) 4_665 13_666 ?
Zr2 O5 Zr1 107.38(13) . 13_666 ?
Zr2 O5 Zr2 112.47(12) 4_665 . ?
C8 C8 C5 120.14(12) 16 . ?
C9 C8 C8 118.55(15) . 16 ?
C9 C8 C5 121.3(2) . . ?
C7 C2 C1 120.4(2) . . ?
C7 C2 C3 119.3(2) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C5 C8 121.0(2) . . ?
C6 C5 C8 119.7(2) . . ?
C6 C5 C4 119.2(2) . . ?
O1 C1 O2 126.10(19) . . ?
O1 C1 C2 116.70(18) . . ?
O2 C1 C2 117.20(19) . . ?
C8 C9 Br1 118.58(15) . . ?
C8 C9 Br1 118.57(15) 20 . ?
C8 C9 C8 122.8(3) . 20 ?
C2 C7 H7 119.9 . . ?
C2 C7 C6 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
O4 C10 O4 129.7(5) 16_556 . ?
O4 C10 H10 115.2 16_556 . ?
O4 C10 H10 115.2 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?

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 -0.014 -0.012 -0.093 12144 881 ' '
_platon_squeeze_details          ?


_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_NU-1008-FUM
_database_code_depnum_ccdc_archive 'CCDC 2501574'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Lu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H17 Br2 O16 Zr3 [+ solvent]'
_chemical_formula_sum            'C36 H17 Br2 O16 Zr3 [+ solvent]'
_chemical_formula_weight         1138.96
_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'
Br Br -0.6763 1.2805 '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'
H H 0.0000 0.0000 '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      hexagonal
_space_group_IT_number           191
_space_group_name_H-M_alt        'P 6/m m m'
_space_group_name_Hall           '-P 6 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-y, -x, -z'
'x-y, -y, -z'
'x, x-y, -z'
'y, x, -z'
'-x+y, y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'y, x, z'
'-x+y, y, z'
'-x, -x+y, z'
'-y, -x, z'
'x-y, -y, z'
'x, x-y, z'

_cell_length_a                   39.0548(3)
_cell_length_b                   39.0548(3)
_cell_length_c                   12.59880(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16642.1(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    27939
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0400
_cell_measurement_theta_min      2.2580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23822
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             3306.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            106002
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.391
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5449
_reflns_number_total             6610
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.178
_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)+(0.0579P)²+134.5810P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.1989
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 C10-O3
 1.25 with sigma of 0.02
 O3-C11
 2.45 with sigma of 0.02
 C10-C11
 1.49 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: C11(0.25) H11(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11)
;
_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 0.53646(2) 0.46354(2) 1.0000 0.01610(19) Uani 1 4 d S T P . .
Zr2 Zr 0.45534(2) 0.45534(2) 0.86044(5) 0.02806(19) Uani 1 2 d S T P . .
Br1 Br 0.48140(4) 0.24070(2) 0.75943(8) 0.0565(4) Uani 1 2 d S T P . .
O1 O 0.51828(12) 0.41213(11) 0.8915(3) 0.0270(8) Uani 1 1 d . . . . .
O2 O 0.46652(14) 0.40763(14) 0.8014(4) 0.0469(13) Uani 1 1 d . . . . .
O4 O 0.39869(19) 0.39869(19) 0.8692(8) 0.065(2) Uani 1 2 d S T P . .
O3 O 0.4714(3) 0.4714(3) 0.6927(5) 0.078(3) Uani 1 2 d DS T P . .
C1 C 0.49198(18) 0.39785(16) 0.8213(4) 0.0284(12) Uani 1 1 d . . . . .
C2 C 0.49049(18) 0.36579(16) 0.7524(4) 0.0272(12) Uani 1 1 d . . . . .
C3 C 0.45630(19) 0.34037(18) 0.6985(4) 0.0335(13) Uani 1 1 d . . . . .
H3 H 0.4339 0.3428 0.7059 0.040 Uiso 1 1 calc R . . . .
C4 C 0.45528(19) 0.31108(18) 0.6332(4) 0.0332(13) Uani 1 1 d . . . . .
H4 H 0.4319 0.2935 0.5990 0.040 Uiso 1 1 calc R . . . .
C5 C 0.48791(19) 0.30799(17) 0.6190(4) 0.0302(12) Uani 1 1 d . . . . .
C6 C 0.5231(2) 0.33429(19) 0.6710(5) 0.0364(14) Uani 1 1 d . . . . .
H6 H 0.5457 0.3325 0.6608 0.044 Uiso 1 1 calc R . . . .
C7 C 0.52416(19) 0.36310(18) 0.7379(5) 0.0331(13) Uani 1 1 d . . . . .
H7 H 0.5475 0.3805 0.7728 0.040 Uiso 1 1 calc R . . . .
C8 C 0.48695(19) 0.27488(16) 0.5559(4) 0.0286(12) Uani 1 1 d . . . . .
C9 C 0.4864(3) 0.24322(13) 0.6076(5) 0.0267(17) Uani 1 2 d S T P . .
C10 C 0.5000 0.5000 0.6484(13) 0.126(15) Uani 1 4 d DS T P . .
O5 O 0.5649(4) 0.5290(3) 1.0000 0.080(3) Uani 1 2 d S T P . .
O6 O 0.51800(13) 0.48200(13) 1.1376(8) 0.079(3) Uani 1 2 d S T P . .
C11 C 0.5124(6) 0.5124(6) 0.5391(14) 0.082(10) Uani 0.5 2 d DS TU P . .
H11 H 0.5357 0.5357 0.5231 0.099 Uiso 0.5 2 calc RS T P . .


_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 Zr2 3.4953(7) 13_667 ?
Zr1 Zr2 3.4953(7) 16_557 ?
Zr1 Zr2 3.4953(7) 4_665 ?
Zr1 Zr2 3.4953(7) . ?
Zr1 O1 2.231(4) 7_667 ?
Zr1 O1 2.231(4) . ?
Zr1 O1 2.231(4) 22_665 ?
Zr1 O1 2.231(4) 16_557 ?
Zr1 O5 2.222(8) . ?
Zr1 O5 2.222(8) 7_667 ?
Zr1 O6 2.137(7) 16_557 ?
Zr1 O6 2.137(7) . ?
Zr2 Zr1 3.4954(7) 13_667 ?
Zr2 Zr2 3.5166(13) 16_557 ?
Zr2 Zr2 3.4887(15) 4_665 ?
Zr2 O2 2.242(4) . ?
Zr2 O2 2.242(4) 19 ?
Zr2 O4 2.215(8) . ?
Zr2 O3 2.205(8) . ?
Zr2 O5 2.138(6) 13_667 ?
Zr2 O5 2.138(6) 7_667 ?
Zr2 O6 2.127(5) 16_557 ?
Zr2 O6 2.127(5) 13_667 ?
Br1 C9 1.920(7) . ?
O1 C1 1.255(7) . ?
O2 C1 1.256(7) . ?
O3 C10 1.249(10) . ?
C1 C2 1.501(7) . ?
C2 C3 1.380(8) . ?
C2 C7 1.383(8) . ?
C3 C4 1.394(8) . ?
C4 C5 1.351(8) . ?
C5 C6 1.400(9) . ?
C5 C8 1.503(7) . ?
C6 C7 1.389(8) . ?
C8 C8 1.408(10) 16_556 ?
C8 C9 1.389(6) . ?
C9 C8 1.389(6) 24 ?
C10 O3 1.249(10) 4_665 ?
C10 C11 1.460(15) 22_665 ?
C10 C11 1.460(15) 4_665 ?
C10 C11 1.460(15) . ?
O5 Zr2 2.138(6) 4_665 ?
O5 Zr2 2.138(6) 13_667 ?
O6 Zr2 2.127(5) 13_667 ?
O6 Zr2 2.127(5) 16_557 ?
C11 C11 1.38(5) 13_666 ?

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
Zr2 Zr1 Zr2 59.88(3) 13_667 16_557 ?
Zr2 Zr1 Zr2 59.88(3) 4_665 . ?
Zr2 Zr1 Zr2 90.24(2) 13_667 . ?
Zr2 Zr1 Zr2 90.24(2) 16_557 4_665 ?
Zr2 Zr1 Zr2 60.40(2) 13_667 4_665 ?
Zr2 Zr1 Zr2 60.40(2) 16_557 . ?
O1 Zr1 Zr2 110.55(10) 7_667 16_557 ?
O1 Zr1 Zr2 165.36(10) 16_557 4_665 ?
O1 Zr1 Zr2 165.36(10) . 13_667 ?
O1 Zr1 Zr2 110.55(10) 22_665 . ?
O1 Zr1 Zr2 111.08(10) 7_667 4_665 ?
O1 Zr1 Zr2 75.12(10) . . ?
O1 Zr1 Zr2 111.08(10) 22_665 13_667 ?
O1 Zr1 Zr2 75.12(10) 16_557 16_557 ?
O1 Zr1 Zr2 110.55(10) 16_557 13_667 ?
O1 Zr1 Zr2 165.36(10) 7_667 . ?
O1 Zr1 Zr2 110.55(10) . 4_665 ?
O1 Zr1 Zr2 165.36(10) 22_665 16_557 ?
O1 Zr1 Zr2 75.12(9) 22_665 4_665 ?
O1 Zr1 Zr2 75.12(9) 7_667 13_667 ?
O1 Zr1 Zr2 111.08(10) 16_557 . ?
O1 Zr1 Zr2 111.08(10) . 16_557 ?
O1 Zr1 O1 119.52(19) 7_667 . ?
O1 Zr1 O1 75.6(2) 16_557 . ?
O1 Zr1 O1 75.0(2) 22_665 . ?
O1 Zr1 O1 119.53(19) 22_665 16_557 ?
O1 Zr1 O1 75.6(2) 7_667 22_665 ?
O1 Zr1 O1 75.0(2) 7_667 16_557 ?
O5 Zr1 Zr2 35.89(16) . 4_665 ?
O5 Zr1 Zr2 35.89(16) 7_667 16_557 ?
O5 Zr1 Zr2 90.8(3) 7_667 4_665 ?
O5 Zr1 Zr2 35.89(16) . 13_667 ?
O5 Zr1 Zr2 90.8(3) . 16_557 ?
O5 Zr1 Zr2 90.8(3) . . ?
O5 Zr1 Zr2 35.89(16) 7_667 . ?
O5 Zr1 Zr2 90.8(3) 7_667 13_667 ?
O5 Zr1 O1 77.4(3) . 22_665 ?
O5 Zr1 O1 77.4(3) . 7_667 ?
O5 Zr1 O1 77.4(3) 7_667 16_557 ?
O5 Zr1 O1 141.90(11) . 16_557 ?
O5 Zr1 O1 77.4(3) 7_667 . ?
O5 Zr1 O1 141.90(11) 7_667 22_665 ?
O5 Zr1 O1 141.90(11) . . ?
O5 Zr1 O1 141.90(11) 7_667 7_667 ?
O5 Zr1 O5 111.3(6) 7_667 . ?
O6 Zr1 Zr2 89.8(3) 16_557 16_557 ?
O6 Zr1 Zr2 34.86(14) . 13_667 ?
O6 Zr1 Zr2 89.8(3) . . ?
O6 Zr1 Zr2 89.8(3) 16_557 13_667 ?
O6 Zr1 Zr2 89.8(3) . 4_665 ?
O6 Zr1 Zr2 34.86(14) 16_557 . ?
O6 Zr1 Zr2 34.86(14) 16_557 4_665 ?
O6 Zr1 Zr2 34.86(14) . 16_557 ?
O6 Zr1 O1 142.33(11) . . ?
O6 Zr1 O1 78.3(2) . 16_557 ?
O6 Zr1 O1 78.3(2) 16_557 . ?
O6 Zr1 O1 142.33(11) . 22_665 ?
O6 Zr1 O1 142.33(11) 16_557 16_557 ?
O6 Zr1 O1 142.33(11) 16_557 7_667 ?
O6 Zr1 O1 78.3(2) . 7_667 ?
O6 Zr1 O1 78.3(2) 16_557 22_665 ?
O6 Zr1 O5 70.7(2) 16_557 . ?
O6 Zr1 O5 70.8(2) 16_557 7_667 ?
O6 Zr1 O5 70.8(2) . . ?
O6 Zr1 O5 70.8(2) . 7_667 ?
O6 Zr1 O6 108.5(6) . 16_557 ?
Zr1 Zr2 Zr1 89.76(2) . 13_667 ?
Zr1 Zr2 Zr2 59.799(12) . 16_557 ?
Zr1 Zr2 Zr2 59.799(12) 13_667 16_557 ?
Zr2 Zr2 Zr1 60.063(13) 4_665 13_667 ?
Zr2 Zr2 Zr1 60.062(13) 4_665 . ?
Zr2 Zr2 Zr2 90.0 4_665 16_557 ?
O2 Zr2 Zr1 72.48(11) . . ?
O2 Zr2 Zr1 162.23(11) . 13_667 ?
O2 Zr2 Zr1 72.48(11) 19 13_667 ?
O2 Zr2 Zr1 162.23(11) 19 . ?
O2 Zr2 Zr2 108.54(13) 19 4_665 ?
O2 Zr2 Zr2 109.37(13) . 16_557 ?
O2 Zr2 Zr2 108.55(13) . 4_665 ?
O2 Zr2 Zr2 109.37(13) 19 16_557 ?
O2 Zr2 O2 125.3(2) . 19 ?
O4 Zr2 Zr1 118.26(15) . . ?
O4 Zr2 Zr1 118.26(15) . 13_667 ?
O4 Zr2 Zr2 87.2(2) . 16_557 ?
O4 Zr2 Zr2 177.2(2) . 4_665 ?
O4 Zr2 O2 72.47(16) . 19 ?
O4 Zr2 O2 72.47(16) . . ?
O3 Zr2 Zr1 109.91(19) . . ?
O3 Zr2 Zr1 109.91(19) . 13_667 ?
O3 Zr2 Zr2 163.5(3) . 16_557 ?
O3 Zr2 Zr2 73.5(3) . 4_665 ?
O3 Zr2 O2 76.84(18) . . ?
O3 Zr2 O2 76.84(18) . 19 ?
O3 Zr2 O4 109.4(4) . . ?
O5 Zr2 Zr1 90.4(3) 7_667 13_667 ?
O5 Zr2 Zr1 90.4(3) 13_667 . ?
O5 Zr2 Zr1 37.5(2) 13_667 13_667 ?
O5 Zr2 Zr1 37.5(2) 7_667 . ?
O5 Zr2 Zr2 34.7(2) 7_667 16_557 ?
O5 Zr2 Zr2 34.7(2) 13_667 16_557 ?
O5 Zr2 Zr2 92.4(3) 13_667 4_665 ?
O5 Zr2 Zr2 92.4(3) 7_667 4_665 ?
O5 Zr2 O2 75.8(3) 7_667 . ?
O5 Zr2 O2 75.8(3) 13_667 19 ?
O5 Zr2 O2 139.8(2) 13_667 . ?
O5 Zr2 O2 139.8(2) 7_667 19 ?
O5 Zr2 O4 85.2(4) 13_667 . ?
O5 Zr2 O4 85.2(3) 7_667 . ?
O5 Zr2 O3 143.2(2) 13_667 . ?
O5 Zr2 O3 143.2(2) 7_667 . ?
O5 Zr2 O5 69.1(4) 7_667 13_667 ?
O6 Zr2 Zr1 89.4(3) 16_557 13_667 ?
O6 Zr2 Zr1 35.0(2) 16_557 . ?
O6 Zr2 Zr1 35.0(2) 13_667 13_667 ?
O6 Zr2 Zr1 89.4(3) 13_667 . ?
O6 Zr2 Zr2 34.92(19) 13_667 4_665 ?
O6 Zr2 Zr2 89.3(3) 16_557 16_557 ?
O6 Zr2 Zr2 89.3(3) 13_667 16_557 ?
O6 Zr2 Zr2 34.92(19) 16_557 4_665 ?
O6 Zr2 O2 75.9(3) 13_667 19 ?
O6 Zr2 O2 140.6(2) 16_557 19 ?
O6 Zr2 O2 140.6(2) 13_667 . ?
O6 Zr2 O2 75.9(3) 16_557 . ?
O6 Zr2 O4 144.92(18) 13_667 . ?
O6 Zr2 O4 144.92(18) 16_557 . ?
O6 Zr2 O3 77.2(3) 13_667 . ?
O6 Zr2 O3 77.2(3) 16_557 . ?
O6 Zr2 O5 110.5(4) 16_557 13_667 ?
O6 Zr2 O5 72.6(3) 13_667 13_667 ?
O6 Zr2 O5 72.6(3) 16_557 7_667 ?
O6 Zr2 O5 110.5(4) 13_667 7_667 ?
O6 Zr2 O6 69.8(4) 16_557 13_667 ?
C1 O1 Zr1 130.8(3) . . ?
C1 O2 Zr2 134.3(4) . . ?
C10 O3 Zr2 133.0(10) . . ?
O1 C1 O2 127.0(5) . . ?
O1 C1 C2 117.4(5) . . ?
O2 C1 C2 115.6(5) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 C7 119.7(5) . . ?
C7 C2 C1 119.9(5) . . ?
C2 C3 C4 120.1(6) . . ?
C5 C4 C3 120.7(6) . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 C8 121.9(6) . . ?
C6 C5 C8 118.2(5) . . ?
C7 C6 C5 120.0(6) . . ?
C2 C7 C6 119.7(6) . . ?
C8 C8 C5 122.0(3) 16_556 . ?
C9 C8 C5 120.1(5) . . ?
C9 C8 C8 118.0(3) . 16_556 ?
C8 C9 Br1 117.9(3) . . ?
C8 C9 Br1 117.9(3) 24 . ?
C8 C9 C8 124.0(7) . 24 ?
O3 C10 O3 126.9(15) 4_665 . ?
O3 C10 C11 136.0(14) 4_665 4_665 ?
O3 C10 C11 97.1(12) 4_665 . ?
O3 C10 C11 97.1(12) . 22_665 ?
O3 C10 C11 136.0(14) 4_665 22_665 ?
O3 C10 C11 97.1(12) . 4_665 ?
O3 C10 C11 136.0(14) . . ?
C11 C10 C11 0(4) 22_665 4_665 ?
C11 C10 C11 39(2) 22_665 . ?
C11 C10 C11 39(2) 4_665 . ?
Zr2 O5 Zr1 106.6(3) 13_667 . ?
Zr2 O5 Zr1 106.6(3) 4_665 . ?
Zr2 O5 Zr2 110.7(4) 4_665 13_667 ?
Zr2 O6 Zr1 110.1(3) 16_557 . ?
Zr2 O6 Zr1 110.1(3) 13_667 . ?
Zr2 O6 Zr2 110.2(4) 13_667 16_557 ?
C11 C11 C10 116(2) 13_666 . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O1 C1 O2 -6.8(10) . . . . ?
Zr1 O1 C1 C2 172.7(4) . . . . ?
Zr2 O2 C1 O1 6.0(11) . . . . ?
Zr2 O2 C1 C2 -173.5(4) . . . . ?
Zr2 O3 C10 O3 0.000(5) . . . 4_665 ?
Zr2 O3 C10 C11 180.000(5) . . . 22_665 ?
Zr2 O3 C10 C11 180.000(5) . . . 4_665 ?
Zr2 O3 C10 C11 180.000(5) . . . . ?
O1 C1 C2 C3 159.2(6) . . . . ?
O1 C1 C2 C7 -24.5(8) . . . . ?
O2 C1 C2 C3 -21.2(8) . . . . ?
O2 C1 C2 C7 155.1(6) . . . . ?
O3 C10 C11 C11 180.000(5) 4_665 . . 13_666 ?
O3 C10 C11 C11 0.000(6) . . . 13_666 ?
C1 C2 C3 C4 178.9(5) . . . . ?
C1 C2 C7 C6 -177.7(5) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
C3 C2 C7 C6 -1.4(9) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C3 C4 C5 C8 175.2(5) . . . . ?
C4 C5 C6 C7 0.8(9) . . . . ?
C4 C5 C8 C8 78.2(6) . . . 16_556 ?
C4 C5 C8 C9 -102.5(8) . . . . ?
C5 C6 C7 C2 -0.3(9) . . . . ?
C5 C8 C9 Br1 6.4(10) . . . . ?
C5 C8 C9 C8 -177.6(6) . . . 24 ?
C6 C5 C8 C8 -107.0(5) . . . 16_556 ?
C6 C5 C8 C9 72.4(8) . . . . ?
C7 C2 C3 C4 2.6(9) . . . . ?
C8 C5 C6 C7 -174.2(5) . . . . ?
C8 C8 C9 Br1 -174.2(3) 16_556 . . . ?
C8 C8 C9 C8 1.7(11) 16_556 . . 24 ?
C11 C10 C11 C11 0.000(5) 4_665 . . 13_666 ?
C11 C10 C11 C11 0.000(5) 22_665 . . 13_666 ?

_platon_squeeze_details          ?
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 -0.011 -0.008 -0.039 12484 4490 ' '

_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_NU-1008-TFA
_database_code_depnum_ccdc_archive 'CCDC 2501575'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Lu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H18 Br2 F3 O16 Zr3 [+ solvent]'
_chemical_formula_sum            'C36 H18 Br2 F3 O16 Zr3 [+ solvent]'
_chemical_formula_weight         1196.96
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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      hexagonal
_space_group_IT_number           191
_space_group_name_H-M_alt        'P 6/m m m'
_space_group_name_Hall           '-P 6 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-y, -x, -z'
'x-y, -y, -z'
'x, x-y, -z'
'y, x, -z'
'-x+y, y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'y, x, z'
'-x+y, y, z'
'-x, -x+y, z'
'-y, -x, z'
'x-y, -y, z'
'x, x-y, z'

_cell_length_a                   40.3896(3)
_cell_length_b                   40.3896(3)
_cell_length_c                   11.53350(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16294.1(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    41099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.0660
_cell_measurement_theta_min      2.1910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             3474
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            103809
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      300.7(6)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5383
_reflns_number_total             6266
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.324
_refine_ls_shift/su_max          0.149
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1476
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Zr1(0.25) Zr2(0.5) Br1(0.5) O3(0.5) O4(0.5) H4A(0.25) O5(0.5)
 H5A(0.25) C9(0.5) O6(0.5) C10(0.25) C11(0.25) F2(0.25) F3(0.25) F1(0.25)
 Fixed U13: Zr1(0) O4(0) C10(0) C11(0)
 Fixed U23: Zr1(0) O4(0) C10(0) C11(0)
 Fixed Uiso: H4A(0.069) H5A(0.071) H3(0.074) H4(0.077) H6(0.08) H7(0.07)
 Fixed X: H4A(0.415787) H5A(0.476222) H3(0.340756) H4(0.288276) H6(0.330209)
 H7(0.380679)
 Fixed Y: H4A(0.464441) H5A(0.52391) H3(0.432425) H4(0.428342) H6(0.53966)
 H7(0.543556)
 Fixed Z: Zr1(0.5) O4(0.5) H4A(0.5) H5A(0.286233) H3(0.209738) H4(0.11492)
 H6(0.158094) H7(0.26332) C10(0.5) C11(0.5)
;
_atom_sites_solution_hydrogens   difmap
_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 0.46472(2) 0.53528(2) 0.500000 0.01971(13) Uani 1 4 d S T P . .
Zr2 Zr 0.45615(2) 0.45615(2) 0.34783(2) 0.02682(12) Uani 1 2 d S T P . .
Br1 Br 0.23968(2) 0.47935(4) 0.28262(5) 0.1086(4) Uani 1 2 d S T P . .
O1 O 0.40885(6) 0.46621(7) 0.2880(2) 0.0501(6) Uani 1 1 d . . . . .
O2 O 0.41588(5) 0.51806(6) 0.38244(16) 0.0345(4) Uani 1 1 d . . . . .
O3 O 0.45730(12) 0.45730(12) 0.1585(3) 0.0658(13) Uani 1 2 d S T P . .
O4 O 0.43998(11) 0.47449(10) 0.500000 0.0573(8) Uani 1 2 d S TU P . .
H4A H 0.415787 0.464441 0.500000 0.069 Uiso 0.5 2 d R U P . .
O5 O 0.48320(5) 0.51680(5) 0.3466(3) 0.0593(8) Uani 1 2 d S TU P . .
H5A H 0.476222 0.523910 0.286233 0.071 Uiso 0.5 2 d R U P . .
C1 C 0.39958(8) 0.49120(9) 0.3106(3) 0.0383(6) Uani 1 1 d . . . . .
C2 C 0.36598(9) 0.48814(10) 0.2457(3) 0.0423(7) Uani 1 1 d . . . . .
C3 C 0.33860(11) 0.45418(11) 0.2014(4) 0.0620(10) Uani 1 1 d . . . . .
H3 H 0.340756 0.432425 0.209738 0.074 Uiso 1 1 d R U . . .
C4 C 0.30736(11) 0.45180(13) 0.1428(4) 0.0645(10) Uani 1 1 d . . . . .
H4 H 0.288276 0.428342 0.114920 0.077 Uiso 1 1 d R U . . .
C5 C 0.30416(8) 0.48355(11) 0.1268(2) 0.0451(7) Uani 1 1 d . . . . .
C6 C 0.33208(12) 0.51787(13) 0.1699(4) 0.0667(11) Uani 1 1 d . . . . .
H6 H 0.330209 0.539660 0.158094 0.080 Uiso 1 1 d R U . . .
C7 C 0.36258(11) 0.52022(11) 0.2319(3) 0.0587(9) Uani 1 1 d . . . . .
H7 H 0.380679 0.543556 0.263320 0.070 Uiso 1 1 d R U . . .
C8 C 0.27126(8) 0.48177(11) 0.0607(2) 0.0470(8) Uani 1 1 d . . . . .
C9 C 0.24042(9) 0.48085(17) 0.1173(4) 0.0521(12) Uani 1 2 d S T P . .
O6 O 0.40210(11) 0.40210(11) 0.3850(4) 0.0705(9) Uani 1 2 d S TU P . .
C10 C 0.3906(7) 0.3906(7) 0.500000 0.2052(15) Uani 1 4 d S TU P . .
C11 C 0.3502(8) 0.3502(8) 0.500000 0.2052(15) Uani 1 4 d S TU P . .
F2 F 0.3371(11) 0.3371(11) 0.620(4) 0.3426(12) Uani 0.5 2 d S TU P . .
F3 F 0.3398(14) 0.3149(14) 0.439(5) 0.3426(12) Uani 0.25 1 d . U P . .
F1 F 0.3324(15) 0.3715(15) 0.444(5) 0.3426(12) Uani 0.25 1 d . U P . .


_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 Zr2 3.5084(3) 16_556 ?
Zr1 Zr2 3.5084(3) 4_665 ?
Zr1 Zr2 3.5084(3) 13_666 ?
Zr1 Zr2 3.5084(3) . ?
Zr1 O2 2.2003(17) 16_556 ?
Zr1 O2 2.2003(17) 22_665 ?
Zr1 O2 2.2003(17) 7_666 ?
Zr1 O2 2.2004(17) . ?
Zr1 O4 2.138(3) 7_666 ?
Zr1 O4 2.139(3) . ?
Zr1 O5 2.192(3) 16_556 ?
Zr1 O5 2.192(3) . ?
Zr2 Zr2 3.5423(6) 4_665 ?
Zr2 Zr2 3.5100(6) 16_556 ?
Zr2 O1 2.2509(18) 19 ?
Zr2 O1 2.2508(18) . ?
Zr2 O3 2.185(3) . ?
Zr2 O4 2.131(2) 19 ?
Zr2 O4 2.131(2) . ?
Zr2 O5 2.126(2) 4_665 ?
Zr2 O5 2.1256(19) . ?
Zr2 O6 2.225(4) . ?
Br1 C9 1.907(4) . ?
O1 C1 1.267(3) . ?
O2 C1 1.258(3) . ?
O4 H4A 0.8501 . ?
O5 H5A 0.8528 . ?
C1 C2 1.500(3) . ?
C2 C3 1.360(5) . ?
C2 C7 1.379(5) . ?
C3 H3 0.9302 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(5) . ?
C5 C6 1.370(5) . ?
C5 C8 1.502(4) . ?
C6 H6 0.9302 . ?
C6 C7 1.387(4) . ?
C7 H7 0.9300 . ?
C8 C8 1.400(5) 16 ?
C8 C9 1.390(3) . ?
O6 C10 1.405(10) . ?
C10 C11 1.63(4) . ?
C11 F2 1.48(5) . ?
C11 F2 1.48(5) 16_556 ?
C11 F3 1.45(5) 16_556 ?
C11 F3 1.45(5) 19 ?
C11 F3 1.45(5) 10_556 ?
C11 F3 1.45(5) . ?
C11 F1 1.52(5) 19 ?
C11 F1 1.52(5) 10_556 ?
C11 F1 1.52(5) 16_556 ?
C11 F1 1.52(5) . ?
F2 F3 1.18(4) 10_556 ?
F2 F3 1.18(4) 16_556 ?
F2 F1 1.66(5) 16_556 ?
F2 F1 1.66(5) 10_556 ?
F3 F3 1.75(10) 19 ?
F3 F3 1.41(11) 16_556 ?
F3 F1 1.75(6) 10_556 ?
F3 F1 1.11(6) 19 ?
F1 F1 1.30(11) 16_556 ?

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
Zr2 Zr1 Zr2 60.031(10) 13_666 4_665 ?
Zr2 Zr1 Zr2 90.583(10) . 13_666 ?
Zr2 Zr1 Zr2 60.640(10) 16_556 13_666 ?
Zr2 Zr1 Zr2 60.031(10) 16_556 . ?
Zr2 Zr1 Zr2 90.583(10) 16_556 4_665 ?
Zr2 Zr1 Zr2 60.641(11) . 4_665 ?
O2 Zr1 Zr2 165.46(5) 7_666 . ?
O2 Zr1 Zr2 110.85(5) . 16_556 ?
O2 Zr1 Zr2 110.85(5) 22_665 13_666 ?
O2 Zr1 Zr2 110.58(5) 22_665 . ?
O2 Zr1 Zr2 165.46(5) 16_556 4_665 ?
O2 Zr1 Zr2 110.85(5) 7_666 4_665 ?
O2 Zr1 Zr2 165.46(5) . 13_666 ?
O2 Zr1 Zr2 110.58(5) 7_666 16_556 ?
O2 Zr1 Zr2 74.89(5) 16_556 16_556 ?
O2 Zr1 Zr2 165.46(5) 22_665 16_556 ?
O2 Zr1 Zr2 74.89(5) 22_665 4_665 ?
O2 Zr1 Zr2 74.89(5) 7_666 13_666 ?
O2 Zr1 Zr2 110.58(5) . 4_665 ?
O2 Zr1 Zr2 110.84(5) 16_556 . ?
O2 Zr1 Zr2 110.58(5) 16_556 13_666 ?
O2 Zr1 Zr2 74.89(5) . . ?
O2 Zr1 O2 76.07(10) 16_556 . ?
O2 Zr1 O2 76.07(10) 7_666 22_665 ?
O2 Zr1 O2 74.64(10) 16_556 7_666 ?
O2 Zr1 O2 119.64(10) 7_666 . ?
O2 Zr1 O2 74.64(10) 22_665 . ?
O2 Zr1 O2 119.64(10) 16_556 22_665 ?
O4 Zr1 Zr2 34.66(5) . . ?
O4 Zr1 Zr2 34.66(5) 7_666 13_666 ?
O4 Zr1 Zr2 34.66(5) . 16_556 ?
O4 Zr1 Zr2 89.60(9) 7_666 16_556 ?
O4 Zr1 Zr2 89.60(9) . 13_666 ?
O4 Zr1 Zr2 34.66(5) 7_666 4_665 ?
O4 Zr1 Zr2 89.60(9) . 4_665 ?
O4 Zr1 Zr2 89.60(9) 7_666 . ?
O4 Zr1 O2 78.85(10) 7_666 7_666 ?
O4 Zr1 O2 141.82(5) 7_666 16_556 ?
O4 Zr1 O2 78.86(10) . . ?
O4 Zr1 O2 141.82(5) . 7_666 ?
O4 Zr1 O2 141.82(5) 7_666 . ?
O4 Zr1 O2 78.85(10) 7_666 22_665 ?
O4 Zr1 O2 141.82(5) . 22_665 ?
O4 Zr1 O2 78.86(10) . 16_556 ?
O4 Zr1 O4 107.7(2) 7_666 . ?
O4 Zr1 O5 69.64(7) . 16_556 ?
O4 Zr1 O5 69.64(7) . . ?
O4 Zr1 O5 69.65(8) 7_666 16_556 ?
O4 Zr1 O5 69.65(7) 7_666 . ?
O5 Zr1 Zr2 35.02(5) . . ?
O5 Zr1 Zr2 35.02(5) 16_556 13_666 ?
O5 Zr1 Zr2 89.36(9) 16_556 4_665 ?
O5 Zr1 Zr2 89.36(9) . 16_556 ?
O5 Zr1 Zr2 35.02(5) . 4_665 ?
O5 Zr1 Zr2 35.02(5) 16_556 16_556 ?
O5 Zr1 Zr2 89.36(9) . 13_666 ?
O5 Zr1 Zr2 89.36(9) 16_556 . ?
O5 Zr1 O2 142.57(5) . 7_666 ?
O5 Zr1 O2 142.57(5) 16_556 . ?
O5 Zr1 O2 142.57(5) 16_556 22_665 ?
O5 Zr1 O2 78.41(9) 16_556 7_666 ?
O5 Zr1 O2 142.57(5) . 16_556 ?
O5 Zr1 O2 78.41(9) 16_556 16_556 ?
O5 Zr1 O2 78.41(9) . . ?
O5 Zr1 O2 78.41(9) . 22_665 ?
O5 Zr1 O5 107.7(2) . 16_556 ?
Zr1 Zr2 Zr1 89.415(10) 13_666 . ?
Zr1 Zr2 Zr2 59.679(5) 13_666 4_665 ?
Zr1 Zr2 Zr2 59.984(5) 13_666 16_556 ?
Zr1 Zr2 Zr2 59.984(5) . 16_556 ?
Zr1 Zr2 Zr2 59.680(5) . 4_665 ?
Zr2 Zr2 Zr2 90.0 16_556 4_665 ?
O1 Zr2 Zr1 161.62(5) 19 . ?
O1 Zr2 Zr1 161.62(5) . 13_666 ?
O1 Zr2 Zr1 72.23(5) . . ?
O1 Zr2 Zr1 72.23(5) 19 13_666 ?
O1 Zr2 Zr2 109.51(6) . 4_665 ?
O1 Zr2 Zr2 107.84(6) . 16_556 ?
O1 Zr2 Zr2 107.84(6) 19 16_556 ?
O1 Zr2 Zr2 109.52(6) 19 4_665 ?
O1 Zr2 O1 126.09(11) . 19 ?
O3 Zr2 Zr1 119.30(7) . . ?
O3 Zr2 Zr1 119.30(7) . 13_666 ?
O3 Zr2 Zr2 88.78(13) . 4_665 ?
O3 Zr2 Zr2 178.78(14) . 16_556 ?
O3 Zr2 O1 72.59(8) . . ?
O3 Zr2 O1 72.59(8) . 19 ?
O3 Zr2 O6 102.33(17) . . ?
O4 Zr2 Zr1 88.64(9) 19 . ?
O4 Zr2 Zr1 34.81(9) . . ?
O4 Zr2 Zr1 88.63(9) . 13_666 ?
O4 Zr2 Zr1 34.81(9) 19 13_666 ?
O4 Zr2 Zr2 34.54(8) . 16_556 ?
O4 Zr2 Zr2 34.55(8) 19 16_556 ?
O4 Zr2 Zr2 88.82(10) 19 4_665 ?
O4 Zr2 Zr2 88.82(10) . 4_665 ?
O4 Zr2 O1 139.85(10) . 19 ?
O4 Zr2 O1 139.85(10) 19 . ?
O4 Zr2 O1 75.77(10) . . ?
O4 Zr2 O1 75.77(10) 19 19 ?
O4 Zr2 O3 145.39(8) 19 . ?
O4 Zr2 O3 145.40(8) . . ?
O4 Zr2 O4 69.04(16) . 19 ?
O4 Zr2 O5 107.56(15) 19 . ?
O4 Zr2 O5 71.05(12) . . ?
O4 Zr2 O5 107.56(15) . 4_665 ?
O4 Zr2 O5 71.05(12) 19 4_665 ?
O4 Zr2 O6 82.04(14) 19 . ?
O4 Zr2 O6 82.04(14) . . ?
O5 Zr2 Zr1 36.28(8) 4_665 13_666 ?
O5 Zr2 Zr1 88.38(9) . 13_666 ?
O5 Zr2 Zr1 36.28(8) . . ?
O5 Zr2 Zr1 88.38(9) 4_665 . ?
O5 Zr2 Zr2 33.56(8) 4_665 4_665 ?
O5 Zr2 Zr2 33.57(8) . 4_665 ?
O5 Zr2 Zr2 90.39(10) 4_665 16_556 ?
O5 Zr2 Zr2 90.39(10) . 16_556 ?
O5 Zr2 O1 77.49(10) . . ?
O5 Zr2 O1 140.27(10) 4_665 . ?
O5 Zr2 O1 77.50(10) 4_665 19 ?
O5 Zr2 O1 140.27(10) . 19 ?
O5 Zr2 O3 88.59(14) 4_665 . ?
O5 Zr2 O3 88.59(14) . . ?
O5 Zr2 O5 67.12(15) 4_665 . ?
O5 Zr2 O6 144.98(8) . . ?
O5 Zr2 O6 144.98(8) 4_665 . ?
O6 Zr2 Zr1 113.51(7) . 13_666 ?
O6 Zr2 Zr1 113.51(7) . . ?
O6 Zr2 Zr2 78.89(12) . 16_556 ?
O6 Zr2 Zr2 168.89(12) . 4_665 ?
O6 Zr2 O1 74.41(8) . . ?
O6 Zr2 O1 74.41(8) . 19 ?
C1 O1 Zr2 134.15(18) . . ?
C1 O2 Zr1 132.69(16) . . ?
Zr1 O4 H4A 108.3 . . ?
Zr2 O4 Zr1 110.53(12) . . ?
Zr2 O4 Zr1 110.53(12) 16_556 . ?
Zr2 O4 Zr2 110.92(15) . 16_556 ?
Zr2 O4 H4A 108.2 16_556 . ?
Zr2 O4 H4A 108.2 . . ?
Zr1 O5 H5A 108.5 . . ?
Zr2 O5 Zr1 108.70(11) . . ?
Zr2 O5 Zr1 108.70(11) 4_665 . ?
Zr2 O5 Zr2 112.87(16) 4_665 . ?
Zr2 O5 H5A 108.8 4_665 . ?
Zr2 O5 H5A 109.1 . . ?
O1 C1 C2 116.6(2) . . ?
O2 C1 O1 125.9(2) . . ?
O2 C1 C2 117.5(2) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 C7 119.5(3) . . ?
C7 C2 C1 119.4(3) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C8 121.4(3) . . ?
C6 C5 C8 119.6(3) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 119.9(3) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 119.4 . . ?
C8 C8 C5 120.49(15) 16 . ?
C9 C8 C5 121.5(3) . . ?
C9 C8 C8 118.03(19) . 16 ?
C8 C9 Br1 118.06(19) 20 . ?
C8 C9 Br1 118.06(19) . . ?
C8 C9 C8 123.9(4) 20 . ?
C10 O6 Zr2 120.4(12) . . ?
O6 C10 O6 141(2) . 16_556 ?
O6 C10 C11 109.3(11) 16_556 . ?
O6 C10 C11 109.3(11) . . ?
F2 C11 C10 111(2) 16_556 . ?
F2 C11 C10 111(2) . . ?
F2 C11 F2 138(5) . 16_556 ?
F2 C11 F1 115(2) . . ?
F2 C11 F1 115(2) 16_556 16_556 ?
F2 C11 F1 67.4(19) . 10_556 ?
F2 C11 F1 115(2) 16_556 10_556 ?
F2 C11 F1 67.4(19) 16_556 19 ?
F2 C11 F1 67.4(19) 16_556 . ?
F2 C11 F1 67.4(19) . 16_556 ?
F2 C11 F1 115(2) . 19 ?
F3 C11 C10 130(2) 16_556 . ?
F3 C11 C10 130(2) 10_556 . ?
F3 C11 C10 130(2) 19 . ?
F3 C11 C10 130(2) . . ?
F3 C11 F2 47.1(19) 19 16_556 ?
F3 C11 F2 103(3) 19 . ?
F3 C11 F2 47.1(19) 16_556 . ?
F3 C11 F2 47.1(19) . 16_556 ?
F3 C11 F2 47.1(19) 10_556 . ?
F3 C11 F2 103(3) 16_556 16_556 ?
F3 C11 F2 103(3) 10_556 16_556 ?
F3 C11 F2 103(3) . . ?
F3 C11 F3 74(4) 19 . ?
F3 C11 F3 74(4) 10_556 16_556 ?
F3 C11 F3 101(4) 19 16_556 ?
F3 C11 F3 101(4) 10_556 . ?
F3 C11 F3 58(4) 16_556 . ?
F3 C11 F3 58(4) 19 10_556 ?
F3 C11 F1 72(2) . 10_556 ?
F3 C11 F1 44(2) 10_556 16_556 ?
F3 C11 F1 141(4) 19 10_556 ?
F3 C11 F1 111(3) 19 19 ?
F3 C11 F1 72(2) 16_556 19 ?
F3 C11 F1 141(4) 10_556 19 ?
F3 C11 F1 44(2) 16_556 10_556 ?
F3 C11 F1 44(2) 19 . ?
F3 C11 F1 141(4) . 16_556 ?
F3 C11 F1 72(2) 10_556 . ?
F3 C11 F1 44(2) . 19 ?
F3 C11 F1 141(4) 16_556 . ?
F3 C11 F1 111(3) 10_556 10_556 ?
F3 C11 F1 111(3) . . ?
F3 C11 F1 72(2) 19 16_556 ?
F3 C11 F1 111(3) 16_556 16_556 ?
F1 C11 C10 87(3) 19 . ?
F1 C11 C10 87(3) . . ?
F1 C11 C10 87(3) 10_556 . ?
F1 C11 C10 87(3) 16_556 . ?
F1 C11 F1 51(4) 16_556 . ?
F1 C11 F1 129(4) 19 . ?
F1 C11 F1 129(4) 16_556 10_556 ?
F1 C11 F1 51(4) 19 10_556 ?
F1 C11 F1 175(5) 10_556 . ?
F1 C11 F1 175(5) 19 16_556 ?
C11 F2 F1 57(2) . 10_556 ?
C11 F2 F1 57(2) . 16_556 ?
F3 F2 C11 65(4) 10_556 . ?
F3 F2 C11 65(4) 16_556 . ?
F3 F2 F3 96(6) 10_556 16_556 ?
F3 F2 F1 118(5) 10_556 10_556 ?
F3 F2 F1 42(3) 16_556 10_556 ?
F3 F2 F1 42(3) 10_556 16_556 ?
F3 F2 F1 118(5) 16_556 16_556 ?
F1 F2 F1 110(4) 10_556 16_556 ?
C11 F3 F3 53(2) . 19 ?
C11 F3 F3 61(2) . 16_556 ?
C11 F3 F1 56(3) . 10_556 ?
F2 F3 C11 68(4) 16_556 . ?
F2 F3 F3 42(3) 16_556 19 ?
F2 F3 F3 125(4) 16_556 16_556 ?
F2 F3 F1 118(6) 16_556 10_556 ?
F3 F3 F3 89.991(9) 16_556 19 ?
F1 F3 C11 71(4) 19 . ?
F1 F3 F2 93(5) 19 16_556 ?
F1 F3 F3 87(5) 19 16_556 ?
F1 F3 F3 39(2) 10_556 16_556 ?
F1 F3 F3 116(4) 19 19 ?
F1 F3 F3 106(3) 10_556 19 ?
F1 F3 F1 48(5) 19 10_556 ?
C11 F1 F2 55(2) . 16_556 ?
F3 F1 C11 52(2) 10_556 . ?
F3 F1 C11 65(4) 19 . ?
F3 F1 F2 45(3) 19 16_556 ?
F3 F1 F2 84(3) 10_556 16_556 ?
F3 F1 F3 53(5) 19 10_556 ?
F3 F1 F1 93(5) 19 16_556 ?
F1 F1 C11 65(2) 16_556 . ?
F1 F1 F2 116(3) 16_556 16_556 ?
F1 F1 F3 39(2) 16_556 10_556 ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O2 C1 O1 -0.6(5) . . . . ?
Zr1 O2 C1 C2 179.1(2) . . . . ?
Zr2 O1 C1 O2 -2.9(5) . . . . ?
Zr2 O1 C1 C2 177.3(2) . . . . ?
Zr2 O6 C10 O6 0.003(4) . . . 16_556 ?
Zr2 O6 C10 C11 179.998(2) . . . . ?
O1 C1 C2 C3 24.5(5) . . . . ?
O1 C1 C2 C7 -156.3(3) . . . . ?
O2 C1 C2 C3 -155.3(3) . . . . ?
O2 C1 C2 C7 23.9(5) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
C1 C2 C7 C6 178.6(4) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
C3 C2 C7 C6 -2.2(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C3 C4 C5 C8 178.2(4) . . . . ?
C4 C5 C6 C7 -1.9(6) . . . . ?
C4 C5 C8 C8 -79.9(4) . . . 16 ?
C4 C5 C8 C9 101.4(5) . . . . ?
C5 C6 C7 C2 3.3(6) . . . . ?
C5 C8 C9 Br1 -3.0(6) . . . . ?
C5 C8 C9 C8 175.5(4) . . . 20 ?
C6 C5 C8 C8 98.6(3) . . . 16 ?
C6 C5 C8 C9 -80.1(5) . . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
C8 C5 C6 C7 179.5(4) . . . . ?
C8 C8 C9 Br1 178.2(2) 16 . . . ?
C8 C8 C9 C8 -3.2(7) 16 . . 20 ?
O6 C10 C11 F2 180.002(5) 16_556 . . 16_556 ?
O6 C10 C11 F2 179.998(4) . . . . ?
O6 C10 C11 F2 -0.005(6) 16_556 . . . ?
O6 C10 C11 F2 0.005(6) . . . 16_556 ?
O6 C10 C11 F3 -51(3) 16_556 . . 16_556 ?
O6 C10 C11 F3 129(3) . . . 16_556 ?
O6 C10 C11 F3 129(3) 16_556 . . 19 ?
O6 C10 C11 F3 -51(3) . . . 19 ?
O6 C10 C11 F3 -129(3) 16_556 . . . ?
O6 C10 C11 F3 -129(3) . . . 10_556 ?
O6 C10 C11 F3 51(3) 16_556 . . 10_556 ?
O6 C10 C11 F3 51(3) . . . . ?
O6 C10 C11 F1 -115(2) 16_556 . . 19 ?
O6 C10 C11 F1 -65(2) 16_556 . . 10_556 ?
O6 C10 C11 F1 115(2) 16_556 . . . ?
O6 C10 C11 F1 -115(2) . . . 16_556 ?
O6 C10 C11 F1 -65(2) . . . . ?
O6 C10 C11 F1 65(2) 16_556 . . 16_556 ?
O6 C10 C11 F1 115(2) . . . 10_556 ?
O6 C10 C11 F1 65(2) . . . 19 ?
C10 C11 F2 F3 125(3) . . . 10_556 ?
C10 C11 F2 F3 -125(3) . . . 16_556 ?
C10 C11 F2 F1 -78(3) . . . 10_556 ?
C10 C11 F2 F1 78(3) . . . 16_556 ?
C10 C11 F3 F2 -82(4) . . . 16_556 ?
C10 C11 F3 F3 -128(3) . . . 19 ?
C10 C11 F3 F3 117(3) . . . 16_556 ?
C10 C11 F3 F1 19(6) . . . 19 ?
C10 C11 F3 F1 71(3) . . . 10_556 ?
C10 C11 F1 F2 114(3) . . . 16_556 ?
C10 C11 F1 F3 -133(2) . . . 10_556 ?
C10 C11 F1 F3 165(4) . . . 19 ?
C10 C11 F1 F1 -88.7(13) . . . 16_556 ?
F2 C11 F2 F3 -55(3) 16_556 . . 10_556 ?
F2 C11 F2 F3 55(3) 16_556 . . 16_556 ?
F2 C11 F2 F1 102(3) 16_556 . . 10_556 ?
F2 C11 F2 F1 -102(3) 16_556 . . 16_556 ?
F2 C11 F3 F2 146(4) . . . 16_556 ?
F2 C11 F3 F3 -46(4) 16_556 . . 19 ?
F2 C11 F3 F3 -14.6(16) . . . 16_556 ?
F2 C11 F3 F3 100(3) . . . 19 ?
F2 C11 F3 F3 -160(3) 16_556 . . 16_556 ?
F2 C11 F3 F1 -112(5) . . . 19 ?
F2 C11 F3 F1 -61(2) . . . 10_556 ?
F2 C11 F3 F1 102(4) 16_556 . . 19 ?
F2 C11 F3 F1 153(4) 16_556 . . 10_556 ?
F2 C11 F1 F2 -134(5) . . . 16_556 ?
F2 C11 F1 F3 -21(3) . . . 10_556 ?
F2 C11 F1 F3 51(3) 16_556 . . 19 ?
F2 C11 F1 F3 113(3) 16_556 . . 10_556 ?
F2 C11 F1 F3 -83(6) . . . 19 ?
F2 C11 F1 F1 157(3) 16_556 . . 16_556 ?
F2 C11 F1 F1 23(3) . . . 16_556 ?
F3 C11 F2 F3 -110(7) 16_556 . . 10_556 ?
F3 C11 F2 F3 -17(2) 19 . . 10_556 ?
F3 C11 F2 F3 93(5) 19 . . 16_556 ?
F3 C11 F2 F3 110(7) 10_556 . . 16_556 ?
F3 C11 F2 F3 17(2) . . . 16_556 ?
F3 C11 F2 F3 -93(5) . . . 10_556 ?
F3 C11 F2 F1 -157(6) 16_556 . . 16_556 ?
F3 C11 F2 F1 64(2) . . . 10_556 ?
F3 C11 F2 F1 47(3) 16_556 . . 10_556 ?
F3 C11 F2 F1 140(5) 19 . . 10_556 ?
F3 C11 F2 F1 -140(5) . . . 16_556 ?
F3 C11 F2 F1 157(6) 10_556 . . 10_556 ?
F3 C11 F2 F1 -64(2) 19 . . 16_556 ?
F3 C11 F2 F1 -47(3) 10_556 . . 16_556 ?
F3 C11 F3 F2 160(3) 16_556 . . 16_556 ?
F3 C11 F3 F2 98(4) 10_556 . . 16_556 ?
F3 C11 F3 F2 46(4) 19 . . 16_556 ?
F3 C11 F3 F3 115(2) 16_556 . . 19 ?
F3 C11 F3 F3 -63(3) 10_556 . . 16_556 ?
F3 C11 F3 F3 -115(2) 19 . . 16_556 ?
F3 C11 F3 F3 52(3) 10_556 . . 19 ?
F3 C11 F3 F1 -161(6) 10_556 . . 19 ?
F3 C11 F3 F1 -109(3) 10_556 . . 10_556 ?
F3 C11 F3 F1 -161(3) 19 . . 10_556 ?
F3 C11 F3 F1 -98(4) 16_556 . . 19 ?
F3 C11 F3 F1 -46(2) 16_556 . . 10_556 ?
F3 C11 F3 F1 148(4) 19 . . 19 ?
F3 C11 F1 F2 -18(4) . . . 16_556 ?
F3 C11 F1 F2 -82(7) 16_556 . . 16_556 ?
F3 C11 F1 F2 -113(3) 10_556 . . 16_556 ?
F3 C11 F1 F2 -51(3) 19 . . 16_556 ?
F3 C11 F1 F3 -62(5) 10_556 . . 19 ?
F3 C11 F1 F3 33(5) . . . 19 ?
F3 C11 F1 F3 -32(9) 16_556 . . 19 ?
F3 C11 F1 F3 62(5) 19 . . 10_556 ?
F3 C11 F1 F3 95(5) . . . 10_556 ?
F3 C11 F1 F3 30(4) 16_556 . . 10_556 ?
F3 C11 F1 F1 140(4) . . . 16_556 ?
F3 C11 F1 F1 106(4) 19 . . 16_556 ?
F3 C11 F1 F1 75(5) 16_556 . . 16_556 ?
F3 C11 F1 F1 44(2) 10_556 . . 16_556 ?
F1 C11 F2 F3 28(4) . . . 10_556 ?
F1 C11 F2 F3 -47(3) 10_556 . . 16_556 ?
F1 C11 F2 F3 -138(5) 19 . . 10_556 ?
F1 C11 F2 F3 -157(6) 10_556 . . 10_556 ?
F1 C11 F2 F3 47(3) 16_556 . . 10_556 ?
F1 C11 F2 F3 -28(4) 19 . . 16_556 ?
F1 C11 F2 F3 138(5) . . . 16_556 ?
F1 C11 F2 F3 157(6) 16_556 . . 16_556 ?
F1 C11 F2 F1 155(6) 10_556 . . 16_556 ?
F1 C11 F2 F1 -155(6) 16_556 . . 10_556 ?
F1 C11 F2 F1 19(3) 19 . . 10_556 ?
F1 C11 F2 F1 -175(5) . . . 10_556 ?
F1 C11 F2 F1 -19(3) . . . 16_556 ?
F1 C11 F2 F1 175(5) 19 . . 16_556 ?
F1 C11 F3 F2 76(5) 16_556 . . 16_556 ?
F1 C11 F3 F2 22(5) . . . 16_556 ?
F1 C11 F3 F2 -102(4) 19 . . 16_556 ?
F1 C11 F3 F2 -153(4) 10_556 . . 16_556 ?
F1 C11 F3 F3 -148(4) 19 . . 19 ?
F1 C11 F3 F3 98(4) 19 . . 16_556 ?
F1 C11 F3 F3 -138(4) . . . 16_556 ?
F1 C11 F3 F3 30(4) 16_556 . . 19 ?
F1 C11 F3 F3 46(2) 10_556 . . 16_556 ?
F1 C11 F3 F3 161(3) 10_556 . . 19 ?
F1 C11 F3 F3 -23(3) . . . 19 ?
F1 C11 F3 F3 -85(5) 16_556 . . 16_556 ?
F1 C11 F3 F1 124(7) . . . 19 ?
F1 C11 F3 F1 -131(6) 16_556 . . 10_556 ?
F1 C11 F3 F1 -51(5) 10_556 . . 19 ?
F1 C11 F3 F1 176(4) . . . 10_556 ?
F1 C11 F3 F1 178(2) 16_556 . . 19 ?
F1 C11 F3 F1 51(5) 19 . . 10_556 ?
F1 C11 F1 F2 30(6) 19 . . 16_556 ?
F1 C11 F1 F2 -157(3) 16_556 . . 16_556 ?
F1 C11 F1 F3 -106(4) 16_556 . . 19 ?
F1 C11 F1 F3 -44(2) 16_556 . . 10_556 ?
F1 C11 F1 F3 81(8) 19 . . 19 ?
F1 C11 F1 F3 142(6) 19 . . 10_556 ?
F1 C11 F1 F1 -173(7) 19 . . 16_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
