# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_brbbsw97
_database_code_depnum_ccdc_archive 'CCDC 2321191'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_vrf_PLAT601_brbbsw97            
;
PROBLEM: _A Unit Cell Contains Solvent Accessible VOIDS of 241 Ang**3 
RESPONSE: This is a metal organic framework that has rigid, defined
pores.
;

_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H8 F6 O4 Zn'
_chemical_formula_sum            'C17 H8 F6 O4 Zn'
_chemical_formula_weight         455.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     'Fully evacuated xtal'
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'
Zn Zn -1.5491 0.6778 '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           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'

_cell_length_a                   21.2076(5)
_cell_length_b                   21.2076(5)
_cell_length_c                   7.7012(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2999.66(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    4723
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      73.5620
_cell_measurement_theta_min      2.3920
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17349
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.370
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -15.00   0.50   20.00    --  -47.30 129.00-134.00  148
  2  ω     89.00 178.00   0.50   35.00    --  113.25 134.00-156.00  178
  3  ω     -9.00  28.00   0.50   20.00    --  -47.30  19.00-150.00   74
  4  ω     -9.00  28.00   0.50   20.00    --  -47.30  19.00-120.00   74
  5  ω     42.00 106.00   0.50   35.00    --  113.25 -94.00-180.00  128
  6  ω     41.00 178.00   0.50   35.00    --  113.25   0.00  90.00  274
  7  ω     42.00 106.00   0.50   35.00    --  113.25 -94.00-150.00  128
  8  ω     42.00  83.00   0.50   35.00    --  113.25 -61.00-180.00   82
  9  ω     42.00  83.00   0.50   35.00    --  113.25 -61.00  90.00   82
 10  ω     35.00 120.00   0.50   20.00    --   47.30  38.00 -60.00  170
 11  ω    -26.00  18.00   0.50   20.00    --   47.30  -8.00 -11.00   88
 12  ω   -163.00-105.00   0.50   35.00    --  -91.75 -77.00-120.00  116
 13  ω    115.00 178.00   0.50   35.00    --  113.25   0.00 150.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0828627000
_diffrn_orient_matrix_UB_12      0.0526429000
_diffrn_orient_matrix_UB_13      0.0052840000
_diffrn_orient_matrix_UB_21      0.0126891000
_diffrn_orient_matrix_UB_22      -0.0650929000
_diffrn_orient_matrix_UB_23      0.0198744000
_diffrn_orient_matrix_UB_31      0.0034992000
_diffrn_orient_matrix_UB_32      -0.0050999000
_diffrn_orient_matrix_UB_33      -0.1989473000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                1716
_reflns_number_total             2182
_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       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 588 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.081
_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)+(0.0268P)²+1.0813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.70055(2) 0.29945(2) -0.166667 0.0296(2) Uani 1 2 d S T P . .
F1 F 0.84396(18) 0.0989(2) 0.5456(7) 0.118(2) Uani 1 1 d . . . . .
F2 F 0.81403(16) 0.0036(2) 0.6960(7) 0.1174(18) Uani 1 1 d . . . . .
F3 F 0.7693(2) 0.0722(2) 0.7548(6) 0.0966(15) Uani 1 1 d . . . . .
O1 O 0.70637(18) 0.24167(18) 0.0196(5) 0.0523(9) Uani 1 1 d . . . . .
O2 O 0.63894(18) 0.23991(18) 0.2423(4) 0.0481(8) Uani 1 1 d . . . . .
C1 C 0.6767(2) 0.2190(2) 0.1639(7) 0.0386(10) Uani 1 1 d . . . . .
C2 C 0.6884(2) 0.1622(2) 0.2494(7) 0.0380(10) Uani 1 1 d . . . . .
C3 C 0.7257(3) 0.1343(2) 0.1647(8) 0.0486(12) Uani 1 1 d . . . . .
H3 H 0.743536 0.151013 0.053791 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7375(3) 0.0819(3) 0.2395(8) 0.0554(15) Uani 1 1 d . . . . .
H4 H 0.762959 0.063678 0.179281 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7109(2) 0.0565(2) 0.4053(8) 0.0454(13) Uani 1 1 d . . . . .
C6 C 0.6735(2) 0.0854(3) 0.4915(8) 0.0464(12) Uani 1 1 d . . . . .
H6 H 0.655619 0.068976 0.602581 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6623(2) 0.1381(2) 0.4150(7) 0.0407(11) Uani 1 1 d . . . . .
H7 H 0.637397 0.157075 0.474535 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7237(3) 0.000000 0.500000 0.056(2) Uani 1 2 d S T P . .
C9 C 0.7883(3) 0.0437(4) 0.6261(12) 0.087(3) Uani 1 1 d . . . . .


_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
Zn1 O1 1.930(3) 10_664 ?
Zn1 O1 1.930(3) . ?
Zn1 O2 1.931(3) 2_654 ?
Zn1 O2 1.931(3) 11_655 ?
F1 C9 1.329(6) . ?
F2 C9 1.333(7) . ?
F3 C9 1.324(9) . ?
O1 C1 1.249(6) . ?
O2 C1 1.248(5) . ?
C1 C2 1.499(6) . ?
C2 C3 1.366(7) . ?
C2 C7 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(7) . ?
C5 C6 1.390(7) . ?
C5 C8 1.537(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.552(8) 8_556 ?
C8 C9 1.552(8) . ?

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
O1 Zn1 O1 105.5(2) 10_664 . ?
O1 Zn1 O2 101.85(15) . 11_655 ?
O1 Zn1 O2 104.82(15) . 2_654 ?
O1 Zn1 O2 104.83(15) 10_664 11_655 ?
O1 Zn1 O2 101.84(15) 10_664 2_654 ?
O2 Zn1 O2 135.2(2) 11_655 2_654 ?
C1 O1 Zn1 136.6(3) . . ?
C1 O2 Zn1 131.0(3) . 3_665 ?
O1 C1 C2 116.5(4) . . ?
O2 C1 O1 125.7(4) . . ?
O2 C1 C2 117.8(5) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 C7 119.4(4) . . ?
C7 C2 C1 120.4(4) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C8 122.9(4) . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 C8 118.6(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.5(5) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C5 C8 C5 111.1(5) . 8_556 ?
C5 C8 C9 106.1(3) . . ?
C5 C8 C9 112.5(3) . 8_556 ?
C5 C8 C9 112.5(3) 8_556 . ?
C5 C8 C9 106.1(3) 8_556 8_556 ?
C9 C8 C9 108.6(8) 8_556 . ?
F1 C9 F2 106.5(5) . . ?
F1 C9 C8 111.4(6) . . ?
F2 C9 C8 113.1(6) . . ?
F3 C9 F1 106.7(6) . . ?
F3 C9 F2 107.7(7) . . ?
F3 C9 C8 111.2(5) . . ?

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
Zn1 O1 C1 O2 -12.6(8) . . . . ?
Zn1 O1 C1 C2 167.9(3) . . . . ?
Zn1 O2 C1 O1 11.0(7) 3_665 . . . ?
Zn1 O2 C1 C2 -169.5(3) 3_665 . . . ?
O1 C1 C2 C3 -4.4(7) . . . . ?
O1 C1 C2 C7 175.0(4) . . . . ?
O2 C1 C2 C3 176.1(4) . . . . ?
O2 C1 C2 C7 -4.5(6) . . . . ?
C1 C2 C3 C4 -180.0(5) . . . . ?
C1 C2 C7 C6 179.8(4) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C2 C7 C6 -0.8(7) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C3 C4 C5 C8 -178.1(5) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C4 C5 C8 C5 -138.3(5) . . . 8_556 ?
C4 C5 C8 C9 99.1(6) . . . . ?
C4 C5 C8 C9 -19.5(7) . . . 8_556 ?
C5 C6 C7 C2 0.4(8) . . . . ?
C5 C8 C9 F1 -171.0(5) 8_556 . . . ?
C5 C8 C9 F1 -49.3(7) . . . . ?
C5 C8 C9 F2 69.2(8) 8_556 . . . ?
C5 C8 C9 F2 -169.1(5) . . . . ?
C5 C8 C9 F3 -52.1(6) 8_556 . . . ?
C5 C8 C9 F3 69.6(5) . . . . ?
C6 C5 C8 C5 44.0(3) . . . 8_556 ?
C6 C5 C8 C9 162.8(5) . . . 8_556 ?
C6 C5 C8 C9 -78.6(6) . . . . ?
C7 C2 C3 C4 0.6(7) . . . . ?
C8 C5 C6 C7 178.0(4) . . . . ?
C9 C8 C9 F1 71.9(6) 8_556 . . . ?
C9 C8 C9 F2 -48.0(5) 8_556 . . . ?
C9 C8 C9 F3 -169.3(6) 8_556 . . . ?

_olex2_submission_original_sample_id brbbsw97
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 16.928
_oxdiff_exptl_absorpt_empirical_full_min 0.385
####################################################################### 
# 
# 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_brbbsw99
_database_code_depnum_ccdc_archive 'CCDC 2321192'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_vrf_PLAT601_brbbsw99            
;
PROBLEM: _A Unit Cell Contains Solvent Accessible VOIDS of 241 Ang**3 
RESPONSE: This is a metal organic framework that has rigid, defined
pores.
;

_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H8 F6 O4 Zn'
_chemical_formula_sum            'C17 H8 F6 O4 Zn'
_chemical_formula_weight         455.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     '298 K CF4 dosed xtal'
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'
Zn Zn -1.5491 0.6778 '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           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'

_cell_length_a                   21.2035(5)
_cell_length_b                   21.2035(5)
_cell_length_c                   7.6959(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2996.44(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      73.3950
_cell_measurement_theta_min      2.3990
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.324
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -30.00   0.50   35.00    --  -47.31 158.00-150.00  156
  2  ω     98.00 178.00   0.50   60.00    --  113.25 120.00  35.00  160
  3  ω     -9.00  28.00   0.50   35.00    --  -47.31  19.00-150.00   74
  4  ω     -9.00  28.00   0.50   35.00    --  -47.31  19.00-120.00   74
  5  ω     41.00 178.00   0.50   60.00    --  113.25   0.00   0.00  274
  6  ω     44.00 111.00   0.50   60.00    --  113.25-125.00  34.00  134
  7  ω     42.00  83.00   0.50   60.00    --  113.25 -61.00 150.00   82
  8  ω     42.00 106.00   0.50   60.00    --  113.25 -94.00-150.00  128
  9  ω     42.00  83.00   0.50   60.00    --  113.25 -61.00 -30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0810822000
_diffrn_orient_matrix_UB_12      0.0568706000
_diffrn_orient_matrix_UB_13      -0.0249494000
_diffrn_orient_matrix_UB_21      0.0185796000
_diffrn_orient_matrix_UB_22      -0.0615043000
_diffrn_orient_matrix_UB_23      -0.0084891000
_diffrn_orient_matrix_UB_31      -0.0109739000
_diffrn_orient_matrix_UB_32      -0.0045574000
_diffrn_orient_matrix_UB_33      -0.1984082000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                1732
_reflns_number_total             2176
_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       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 591 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.024
_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)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.70059(2) 0.29941(2) -0.166667 0.0372(2) Uani 1 2 d S T P . .
F1 F 0.8437(2) 0.0990(2) 0.5453(8) 0.129(2) Uani 1 1 d . . . . .
F2 F 0.81386(19) 0.0034(3) 0.6954(8) 0.132(2) Uani 1 1 d . . . . .
F3 F 0.7694(3) 0.0723(3) 0.7545(7) 0.1091(17) Uani 1 1 d . . . . .
O1 O 0.7063(2) 0.2416(2) 0.0190(5) 0.0623(10) Uani 1 1 d . . . . .
O2 O 0.6388(2) 0.2396(2) 0.2421(5) 0.0572(9) Uani 1 1 d . . . . .
C1 C 0.6763(3) 0.2187(2) 0.1638(7) 0.0456(10) Uani 1 1 d . . . . .
C2 C 0.6885(3) 0.1625(2) 0.2482(7) 0.0468(11) Uani 1 1 d . . . . .
C3 C 0.7257(3) 0.1342(3) 0.1646(8) 0.0576(13) Uani 1 1 d . . . . .
H3 H 0.743524 0.150547 0.053358 0.069 Uiso 1 1 calc R U . . .
C4 C 0.7376(3) 0.0821(3) 0.2400(9) 0.0673(17) Uani 1 1 d . . . . .
H4 H 0.763436 0.064175 0.180231 0.081 Uiso 1 1 calc R U . . .
C5 C 0.7108(3) 0.0563(3) 0.4054(8) 0.0541(14) Uani 1 1 d . . . . .
C6 C 0.6737(3) 0.0857(3) 0.4911(8) 0.0572(13) Uani 1 1 d . . . . .
H6 H 0.656063 0.069673 0.602684 0.069 Uiso 1 1 calc R U . . .
C7 C 0.6624(3) 0.1381(3) 0.4145(7) 0.0501(12) Uani 1 1 d . . . . .
H7 H 0.637289 0.156937 0.474097 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7237(3) 0.000000 0.500000 0.064(2) Uani 1 2 d S T P . .
C9 C 0.7882(3) 0.0436(4) 0.6257(13) 0.094(3) Uani 1 1 d . . . . .


_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
Zn1 O1 1.925(3) . ?
Zn1 O1 1.925(3) 10_664 ?
Zn1 O2 1.933(3) 2_654 ?
Zn1 O2 1.933(3) 11_655 ?
F1 C9 1.329(7) . ?
F2 C9 1.332(7) . ?
F3 C9 1.324(10) . ?
O1 C1 1.255(6) . ?
O2 C1 1.243(6) . ?
C1 C2 1.488(6) . ?
C2 C3 1.369(7) . ?
C2 C7 1.388(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(7) . ?
C5 C6 1.392(7) . ?
C5 C8 1.534(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.547(9) 8_556 ?
C8 C9 1.547(9) . ?

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
O1 Zn1 O1 105.4(2) . 10_664 ?
O1 Zn1 O2 104.97(16) 10_664 11_655 ?
O1 Zn1 O2 104.97(16) . 2_654 ?
O1 Zn1 O2 101.65(16) . 11_655 ?
O1 Zn1 O2 101.65(16) 10_664 2_654 ?
O2 Zn1 O2 135.4(2) 11_655 2_654 ?
C1 O1 Zn1 136.4(3) . . ?
C1 O2 Zn1 131.1(3) . 3_665 ?
O1 C1 C2 116.1(4) . . ?
O2 C1 O1 125.6(4) . . ?
O2 C1 C2 118.2(5) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 C7 118.7(4) . . ?
C7 C2 C1 120.3(5) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(5) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C8 123.0(5) . . ?
C6 C5 C8 119.0(5) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
C5 C8 C5 110.9(6) . 8_556 ?
C5 C8 C9 112.5(3) 8_556 . ?
C5 C8 C9 106.3(3) . . ?
C5 C8 C9 106.3(3) 8_556 8_556 ?
C5 C8 C9 112.5(3) . 8_556 ?
C9 C8 C9 108.4(8) 8_556 . ?
F1 C9 F2 106.7(5) . . ?
F1 C9 C8 111.4(6) . . ?
F2 C9 C8 113.1(6) . . ?
F3 C9 F1 106.2(7) . . ?
F3 C9 F2 107.8(8) . . ?
F3 C9 C8 111.3(5) . . ?

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
Zn1 O1 C1 O2 -13.0(8) . . . . ?
Zn1 O1 C1 C2 168.2(4) . . . . ?
Zn1 O2 C1 O1 11.4(8) 3_665 . . . ?
Zn1 O2 C1 C2 -169.9(3) 3_665 . . . ?
O1 C1 C2 C3 -4.9(7) . . . . ?
O1 C1 C2 C7 174.9(4) . . . . ?
O2 C1 C2 C3 176.2(5) . . . . ?
O2 C1 C2 C7 -4.0(7) . . . . ?
C1 C2 C3 C4 -179.9(5) . . . . ?
C1 C2 C7 C6 179.6(5) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C3 C2 C7 C6 -0.5(8) . . . . ?
C3 C4 C5 C6 -1.2(9) . . . . ?
C3 C4 C5 C8 -178.2(5) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C4 C5 C8 C5 -138.8(6) . . . 8_556 ?
C4 C5 C8 C9 -19.9(8) . . . 8_556 ?
C4 C5 C8 C9 98.6(6) . . . . ?
C5 C6 C7 C2 -0.1(9) . . . . ?
C5 C8 C9 F1 -170.6(5) 8_556 . . . ?
C5 C8 C9 F1 -49.0(8) . . . . ?
C5 C8 C9 F2 -169.1(6) . . . . ?
C5 C8 C9 F2 69.3(8) 8_556 . . . ?
C5 C8 C9 F3 69.4(6) . . . . ?
C5 C8 C9 F3 -52.2(6) 8_556 . . . ?
C6 C5 C8 C5 44.3(4) . . . 8_556 ?
C6 C5 C8 C9 -78.3(7) . . . . ?
C6 C5 C8 C9 163.2(5) . . . 8_556 ?
C7 C2 C3 C4 0.3(8) . . . . ?
C8 C5 C6 C7 178.1(5) . . . . ?
C9 C8 C9 F1 72.2(6) 8_556 . . . ?
C9 C8 C9 F2 -48.0(5) 8_556 . . . ?
C9 C8 C9 F3 -169.5(6) 8_556 . . . ?

_olex2_submission_original_sample_id brbbsw99_298
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 13.997
_oxdiff_exptl_absorpt_empirical_full_min 0.461
####################################################################### 
# 
# 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_brbbsw99_250
_database_code_depnum_ccdc_archive 'CCDC 2321194'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_vrf_PLAT601_brbbsw99_250        
;
PROBLEM: _A Unit Cell Contains Solvent Accessible VOIDS of 241 Ang**3 
RESPONSE: This is a metal organic framework that has rigid, defined
pores.
;

_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H8 F6 O4 Zn'
_chemical_formula_sum            'C17 H8 F6 O4 Zn'
_chemical_formula_weight         455.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     '250 K CF4 dosed xtal'
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'
Zn Zn -1.5491 0.6778 '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           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'

_cell_length_a                   21.2057(7)
_cell_length_b                   21.2057(7)
_cell_length_c                   7.6878(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2993.9(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    4527
_cell_measurement_temperature    249.99(10)
_cell_measurement_theta_max      79.0040
_cell_measurement_theta_min      2.3930
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13041
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         84.550
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -29.00   0.50   35.00    --  -47.27 157.00-149.00  156
  2  ω     98.00 178.00   0.50   60.00    --  113.25 120.00  35.00  160
  3  ω     -9.00  28.00   0.50   35.00    --  -47.27  19.00-150.00   74
  4  ω     -9.00  28.00   0.50   35.00    --  -47.27  19.00-180.00   74
  5  ω     41.00 178.00   0.50   60.00    --  113.25   0.00-150.00  274
  6  ω     42.00 106.00   0.50   60.00    --  113.25 -94.00 -90.00  128
  7  ω     42.00  83.00   0.50   60.00    --  113.25 -61.00-150.00   82
  8  ω     44.00 111.00   0.50   60.00    --  113.25-125.00  30.00  134
  9  ω   -119.00 -65.00   0.50   35.00    --  -47.27   0.00-120.00  108
 10  ω     25.00  75.00   0.50   35.00    --   47.27  77.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0567929000
_diffrn_orient_matrix_UB_12      -0.0811217000
_diffrn_orient_matrix_UB_13      0.0247801000
_diffrn_orient_matrix_UB_21      0.0615908000
_diffrn_orient_matrix_UB_22      -0.0184175000
_diffrn_orient_matrix_UB_23      0.0082091000
_diffrn_orient_matrix_UB_31      0.0045261000
_diffrn_orient_matrix_UB_32      0.0108861000
_diffrn_orient_matrix_UB_33      0.1986838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                1715
_reflns_number_total             2183
_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       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 572 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.017
_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)+(0.0487P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.70053(2) 0.29947(2) -0.166667 0.0351(2) Uani 1 2 d S T P . .
F1 F 0.84428(17) 0.09894(19) 0.5457(7) 0.1213(18) Uani 1 1 d . . . . .
F2 F 0.81423(16) 0.0029(2) 0.6958(7) 0.1218(17) Uani 1 1 d . . . . .
F3 F 0.7697(2) 0.0720(2) 0.7563(6) 0.1017(13) Uani 1 1 d . . . . .
O1 O 0.70608(17) 0.24146(18) 0.0188(4) 0.0586(8) Uani 1 1 d . . . . .
O2 O 0.63870(18) 0.23971(17) 0.2423(4) 0.0534(8) Uani 1 1 d . . . . .
C1 C 0.6768(2) 0.2189(2) 0.1646(6) 0.0431(9) Uani 1 1 d . . . . .
C2 C 0.6887(2) 0.1625(2) 0.2498(6) 0.0425(10) Uani 1 1 d . . . . .
C3 C 0.7260(3) 0.1345(2) 0.1642(7) 0.0540(11) Uani 1 1 d . . . . .
H3 H 0.743847 0.151227 0.051619 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7378(3) 0.0821(3) 0.2403(8) 0.0620(14) Uani 1 1 d . . . . .
H4 H 0.763701 0.063793 0.179670 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7113(2) 0.0566(2) 0.4057(7) 0.0503(12) Uani 1 1 d . . . . .
C6 C 0.6743(2) 0.0857(2) 0.4926(7) 0.0518(11) Uani 1 1 d . . . . .
H6 H 0.656680 0.069413 0.605494 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6630(2) 0.1382(2) 0.4158(6) 0.0463(10) Uani 1 1 d . . . . .
H7 H 0.637771 0.157337 0.476420 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7240(3) 0.000000 0.500000 0.062(2) Uani 1 2 d S T P . .
C9 C 0.7886(3) 0.0435(3) 0.6257(11) 0.089(2) Uani 1 1 d . . . . .


_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
Zn1 O1 1.925(3) 10_664 ?
Zn1 O1 1.925(3) . ?
Zn1 O2 1.930(3) 2_654 ?
Zn1 O2 1.930(3) 11_655 ?
F1 C9 1.329(6) . ?
F2 C9 1.339(6) . ?
F3 C9 1.332(8) . ?
O1 C1 1.255(5) . ?
O2 C1 1.249(5) . ?
C1 C2 1.492(5) . ?
C2 C3 1.370(6) . ?
C2 C7 1.382(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9400 . ?
C4 C5 1.386(6) . ?
C5 C6 1.388(6) . ?
C5 C8 1.537(5) . ?
C6 H6 0.9400 . ?
C6 C7 1.384(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.549(8) . ?
C8 C9 1.549(7) 8_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
O1 Zn1 O1 105.3(2) 10_664 . ?
O1 Zn1 O2 101.53(14) . 11_655 ?
O1 Zn1 O2 101.53(14) 10_664 2_654 ?
O1 Zn1 O2 105.01(14) 10_664 11_655 ?
O1 Zn1 O2 105.01(14) . 2_654 ?
O2 Zn1 O2 135.5(2) 11_655 2_654 ?
C1 O1 Zn1 136.8(3) . . ?
C1 O2 Zn1 131.3(3) . 3_665 ?
O1 C1 C2 116.6(4) . . ?
O2 C1 O1 125.2(4) . . ?
O2 C1 C2 118.2(4) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C7 119.2(4) . . ?
C7 C2 C1 120.7(4) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 C8 122.9(4) . . ?
C6 C5 C8 118.6(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.9(4) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C5 C8 C5 111.1(5) . 8_556 ?
C5 C8 C9 112.7(3) 8_556 . ?
C5 C8 C9 106.1(3) 8_556 8_556 ?
C5 C8 C9 112.7(3) . 8_556 ?
C5 C8 C9 106.1(3) . . ?
C9 C8 C9 108.1(7) . 8_556 ?
F1 C9 F2 106.8(5) . . ?
F1 C9 F3 106.5(6) . . ?
F1 C9 C8 111.6(5) . . ?
F2 C9 C8 113.0(5) . . ?
F3 C9 F2 107.4(6) . . ?
F3 C9 C8 111.3(5) . . ?

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
Zn1 O1 C1 O2 -11.2(7) . . . . ?
Zn1 O1 C1 C2 168.6(3) . . . . ?
Zn1 O2 C1 O1 9.9(7) 3_665 . . . ?
Zn1 O2 C1 C2 -169.9(3) 3_665 . . . ?
O1 C1 C2 C3 -4.2(6) . . . . ?
O1 C1 C2 C7 175.3(4) . . . . ?
O2 C1 C2 C3 175.6(4) . . . . ?
O2 C1 C2 C7 -4.8(6) . . . . ?
C1 C2 C3 C4 -179.9(4) . . . . ?
C1 C2 C7 C6 179.8(4) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C2 C7 C6 -0.7(7) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C3 C4 C5 C8 -178.4(5) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C4 C5 C8 C5 -138.2(5) . . . 8_556 ?
C4 C5 C8 C9 98.9(5) . . . . ?
C4 C5 C8 C9 -19.3(7) . . . 8_556 ?
C5 C6 C7 C2 0.0(7) . . . . ?
C5 C8 C9 F1 -170.8(5) 8_556 . . . ?
C5 C8 C9 F1 -49.0(7) . . . . ?
C5 C8 C9 F2 -169.3(5) . . . . ?
C5 C8 C9 F2 68.9(7) 8_556 . . . ?
C5 C8 C9 F3 69.8(5) . . . . ?
C5 C8 C9 F3 -52.1(6) 8_556 . . . ?
C6 C5 C8 C5 44.4(3) . . . 8_556 ?
C6 C5 C8 C9 163.4(5) . . . 8_556 ?
C6 C5 C8 C9 -78.4(6) . . . . ?
C7 C2 C3 C4 0.5(7) . . . . ?
C8 C5 C6 C7 178.3(4) . . . . ?
C9 C8 C9 F1 72.2(5) 8_556 . . . ?
C9 C8 C9 F2 -48.1(5) 8_556 . . . ?
C9 C8 C9 F3 -169.0(5) 8_556 . . . ?

_olex2_submission_original_sample_id brbbsw99_250
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 16.583
_oxdiff_exptl_absorpt_empirical_full_min 0.496
####################################################################### 
# 
# 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_brbbsw100
_database_code_depnum_ccdc_archive 'CCDC 2321195'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_vrf_PLAT601_brbbsw100           
;
PROBLEM: _A Unit Cell Contains Solvent Accessible VOIDS of 241 Ang**3 
RESPONSE: This is a metal organic framework that has rigid, defined
pores.
;

_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H8 F6 O4 Zn'
_chemical_formula_sum            'C17 H8 F6 O4 Zn'
_chemical_formula_weight         455.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     '250 K CH4 dosed xtal'
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'
Zn Zn -1.5491 0.6778 '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           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'

_cell_length_a                   21.2065(6)
_cell_length_b                   21.2065(6)
_cell_length_c                   7.6905(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2995.2(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    4989
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      79.0910
_cell_measurement_theta_min      2.4360
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1689
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14225
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.434
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -153.00 -60.00   0.50   60.00    --  -91.75-144.00 -77.00  186
  2  ω     45.00 125.00   0.50   60.00    --  113.25-144.00 -77.00  160
  3  ω    -86.00 -13.00   0.50   40.00    --  -47.21 126.00 167.00  146
  4  ω     -9.00  28.00   0.50   40.00    --  -47.21  19.00  90.00   74
  5  ω     -9.00  28.00   0.50   40.00    --  -47.21  19.00  60.00   74
  6  ω     42.00 106.00   0.50   60.00    --  113.25 -94.00  60.00  128
  7  ω     42.00  83.00   0.50   60.00    --  113.25 -61.00   0.00   82
  8  ω     42.00 106.00   0.50   60.00    --  113.25 -94.00  30.00  128
  9  ω     97.00 178.00   0.50   60.00    --  113.25  61.00-180.00  162
 10  ω   -120.00 -32.00   0.50   40.00    --  -47.21 -57.00 120.00  176
 11  ω     25.00 120.00   0.50   40.00    --   47.21  77.00 -60.00  190
 12  ω     97.00 174.00   0.50   60.00    --  113.25  61.00  90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0342221000
_diffrn_orient_matrix_UB_12      -0.0832785000
_diffrn_orient_matrix_UB_13      -0.0141497000
_diffrn_orient_matrix_UB_21      -0.0763098000
_diffrn_orient_matrix_UB_22      -0.0082560000
_diffrn_orient_matrix_UB_23      -0.0099411000
_diffrn_orient_matrix_UB_31      0.0062599000
_diffrn_orient_matrix_UB_32      0.0062506000
_diffrn_orient_matrix_UB_33      -0.1995370000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.642
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                1471
_reflns_number_total             2146
_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       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Flack x determined using 456 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1043P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.70044(4) 0.29956(4) -0.166667 0.0329(4) Uani 1 2 d S T P . .
F1 F 0.8446(3) 0.0990(3) 0.5465(12) 0.112(3) Uani 1 1 d . . . . .
F2 F 0.8144(3) 0.0030(4) 0.6963(12) 0.111(3) Uani 1 1 d . . . . .
F3 F 0.7698(4) 0.0720(4) 0.7566(11) 0.093(3) Uani 1 1 d . . . . .
O1 O 0.7062(3) 0.2421(3) 0.0205(8) 0.0528(15) Uani 1 1 d . . . . .
O2 O 0.6392(3) 0.2404(3) 0.2427(8) 0.0456(14) Uani 1 1 d . . . . .
C1 C 0.6765(4) 0.2184(4) 0.1656(12) 0.0409(18) Uani 1 1 d . . . . .
C2 C 0.6886(4) 0.1624(4) 0.2490(12) 0.0408(19) Uani 1 1 d . . . . .
C3 C 0.7266(4) 0.1351(4) 0.1642(13) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.745057 0.152219 0.052269 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7383(5) 0.0826(5) 0.2413(14) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.764509 0.064564 0.181124 0.067 Uiso 1 1 calc R U . . .
C5 C 0.7116(4) 0.0567(4) 0.4064(14) 0.047(2) Uani 1 1 d . . . . .
C6 C 0.6737(4) 0.0849(4) 0.4922(14) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.654897 0.067737 0.603831 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6631(4) 0.1379(4) 0.4163(12) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.638529 0.157547 0.477820 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7240(5) 0.000000 0.500000 0.054(4) Uani 1 2 d S T P . .
C9 C 0.7885(5) 0.0437(6) 0.628(2) 0.089(5) Uani 1 1 d . . . . .


_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
Zn1 O1 1.929(6) . ?
Zn1 O1 1.929(6) 10_664 ?
Zn1 O2 1.925(5) 2_654 ?
Zn1 O2 1.925(5) 11_655 ?
F1 C9 1.338(11) . ?
F2 C9 1.339(11) . ?
F3 C9 1.315(16) . ?
O1 C1 1.257(9) . ?
O2 C1 1.251(9) . ?
C1 C2 1.481(10) . ?
C2 C3 1.368(11) . ?
C2 C7 1.392(11) . ?
C3 H3 0.9400 . ?
C3 C4 1.388(11) . ?
C4 H4 0.9400 . ?
C4 C5 1.387(12) . ?
C5 C6 1.387(11) . ?
C5 C8 1.532(9) . ?
C6 H6 0.9400 . ?
C6 C7 1.381(10) . ?
C7 H7 0.9400 . ?
C8 C9 1.562(14) 8_556 ?
C8 C9 1.562(14) . ?

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
O1 Zn1 O1 106.0(4) 10_664 . ?
O2 Zn1 O1 104.6(2) 2_654 . ?
O2 Zn1 O1 104.6(2) 11_655 10_664 ?
O2 Zn1 O1 102.1(2) 2_654 10_664 ?
O2 Zn1 O1 102.1(2) 11_655 . ?
O2 Zn1 O2 135.1(3) 11_655 2_654 ?
C1 O1 Zn1 137.6(5) . . ?
C1 O2 Zn1 131.9(6) . 3_665 ?
O1 C1 C2 116.9(7) . . ?
O2 C1 O1 123.7(7) . . ?
O2 C1 C2 119.3(8) . . ?
C3 C2 C1 120.5(8) . . ?
C3 C2 C7 119.0(7) . . ?
C7 C2 C1 120.5(7) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(9) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C8 123.1(7) . . ?
C6 C5 C4 118.3(8) . . ?
C6 C5 C8 118.6(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(9) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(8) . . ?
C6 C7 H7 119.9 . . ?
C5 C8 C5 111.4(9) . 8_556 ?
C5 C8 C9 105.9(5) . . ?
C5 C8 C9 112.3(6) 8_556 . ?
C5 C8 C9 112.3(6) . 8_556 ?
C5 C8 C9 105.9(5) 8_556 8_556 ?
C9 C8 C9 109.1(13) 8_556 . ?
F1 C9 F2 106.1(8) . . ?
F1 C9 C8 110.7(10) . . ?
F2 C9 C8 112.6(10) . . ?
F3 C9 F1 106.9(10) . . ?
F3 C9 F2 108.4(13) . . ?
F3 C9 C8 111.7(8) . . ?

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
Zn1 O1 C1 O2 -13.9(13) . . . . ?
Zn1 O1 C1 C2 167.4(6) . . . . ?
Zn1 O2 C1 O1 12.2(12) 3_665 . . . ?
Zn1 O2 C1 C2 -169.1(5) 3_665 . . . ?
O1 C1 C2 C3 -4.1(11) . . . . ?
O1 C1 C2 C7 174.4(7) . . . . ?
O2 C1 C2 C3 177.1(7) . . . . ?
O2 C1 C2 C7 -4.4(11) . . . . ?
C1 C2 C3 C4 180.0(8) . . . . ?
C1 C2 C7 C6 179.1(8) . . . . ?
C2 C3 C4 C5 0.0(14) . . . . ?
C3 C2 C7 C6 -2.5(12) . . . . ?
C3 C4 C5 C6 -0.5(13) . . . . ?
C3 C4 C5 C8 -178.7(8) . . . . ?
C4 C5 C6 C7 -0.4(13) . . . . ?
C4 C5 C8 C5 -138.3(9) . . . 8_556 ?
C4 C5 C8 C9 -19.7(11) . . . 8_556 ?
C4 C5 C8 C9 99.3(10) . . . . ?
C5 C6 C7 C2 1.9(13) . . . . ?
C5 C8 C9 F1 -171.6(8) 8_556 . . . ?
C5 C8 C9 F1 -49.8(12) . . . . ?
C5 C8 C9 F2 -168.5(9) . . . . ?
C5 C8 C9 F2 69.7(13) 8_556 . . . ?
C5 C8 C9 F3 69.3(9) . . . . ?
C5 C8 C9 F3 -52.6(10) 8_556 . . . ?
C6 C5 C8 C5 43.5(6) . . . 8_556 ?
C6 C5 C8 C9 -78.9(10) . . . . ?
C6 C5 C8 C9 162.2(8) . . . 8_556 ?
C7 C2 C3 C4 1.5(12) . . . . ?
C8 C5 C6 C7 177.8(7) . . . . ?
C9 C8 C9 F1 71.3(9) 8_556 . . . ?
C9 C8 C9 F2 -47.4(8) 8_556 . . . ?
C9 C8 C9 F3 -169.7(9) 8_556 . . . ?

_olex2_submission_original_sample_id brbbsw100_250
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 6.368
_oxdiff_exptl_absorpt_empirical_full_min 0.266
####################################################################### 
# 
# 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_brbbsw99_273
_database_code_depnum_ccdc_archive 'CCDC 2321193'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_vrf_PLAT601_brbbsw99_273        
;
PROBLEM: _A Unit Cell Contains Solvent Accessible VOIDS of 241 Ang**3 
RESPONSE: This is a metal organic framework that has rigid, defined
pores.
;

_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H8 F6 O4 Zn'
_chemical_formula_sum            'C17 H8 F6 O4 Zn'
_chemical_formula_weight         455.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     '273 K CF4 dosed xtal'
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'
Zn Zn -1.5491 0.6778 '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           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'

_cell_length_a                   21.2008(6)
_cell_length_b                   21.2008(6)
_cell_length_c                   7.6911(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2993.80(19)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3292
_cell_measurement_temperature    272.99(10)
_cell_measurement_theta_max      79.1440
_cell_measurement_theta_min      2.4030
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.040
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      272.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -28.00   0.50   50.00    --  -47.29 155.00-151.00  158
  2  ω     98.00 178.00   0.50   65.00    --  113.25 121.00  31.00  160
  3  ω     -9.00  28.00   0.50   50.00    --  -47.29  19.00-120.00   74
  4  ω     -9.00  28.00   0.50   50.00    --  -47.29  19.00-150.00   74
  5  ω     44.00 111.00   0.50   65.00    --  113.25-125.00  30.00  134
  6  ω     42.00  83.00   0.50   65.00    --  113.25 -61.00 150.00   82
  7  ω     42.00 106.00   0.50   65.00    --  113.25 -94.00 -90.00  128
  8  ω     41.00 141.50   0.50   65.00    --  113.25   0.00-180.00  201
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0821157000
_diffrn_orient_matrix_UB_12      -0.0533490000
_diffrn_orient_matrix_UB_13      -0.0233427000
_diffrn_orient_matrix_UB_21      -0.0138509000
_diffrn_orient_matrix_UB_22      0.0646758000
_diffrn_orient_matrix_UB_23      -0.0095063000
_diffrn_orient_matrix_UB_31      0.0102534000
_diffrn_orient_matrix_UB_32      0.0031761000
_diffrn_orient_matrix_UB_33      -0.1986903000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                1755
_reflns_number_total             2168
_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       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 598 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.055
_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)+(0.0404P)²+0.2296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.70056(2) 0.29944(2) -0.166667 0.03893(19) Uani 1 2 d S T P . .
F1 F 0.84389(17) 0.09887(18) 0.5461(6) 0.1320(19) Uani 1 1 d . . . . .
F2 F 0.81402(15) 0.0033(2) 0.6957(6) 0.1321(17) Uani 1 1 d . . . . .
F3 F 0.7695(2) 0.0721(2) 0.7553(6) 0.1088(13) Uani 1 1 d . . . . .
O1 O 0.70617(16) 0.24138(17) 0.0191(4) 0.0639(8) Uani 1 1 d . . . . .
O2 O 0.63874(17) 0.23968(16) 0.2413(4) 0.0587(8) Uani 1 1 d . . . . .
C1 C 0.6767(2) 0.2188(2) 0.1640(6) 0.0478(9) Uani 1 1 d . . . . .
C2 C 0.6884(2) 0.1622(2) 0.2492(6) 0.0471(9) Uani 1 1 d . . . . .
C3 C 0.7258(2) 0.1345(2) 0.1645(6) 0.0592(11) Uani 1 1 d . . . . .
H3 H 0.743786 0.151201 0.053410 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7376(3) 0.0821(3) 0.2406(7) 0.0682(14) Uani 1 1 d . . . . .
H4 H 0.763191 0.063987 0.180615 0.082 Uiso 1 1 calc R U . . .
C5 C 0.7112(2) 0.0567(2) 0.4057(7) 0.0552(12) Uani 1 1 d . . . . .
C6 C 0.6741(2) 0.0856(2) 0.4919(7) 0.0574(10) Uani 1 1 d . . . . .
H6 H 0.656493 0.069376 0.603400 0.069 Uiso 1 1 calc R U . . .
C7 C 0.6626(2) 0.1383(2) 0.4151(6) 0.0509(10) Uani 1 1 d . . . . .
H7 H 0.637761 0.157305 0.474899 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7240(3) 0.000000 0.500000 0.0664(19) Uani 1 2 d S T P . .
C9 C 0.7882(3) 0.0435(3) 0.6258(10) 0.097(2) Uani 1 1 d . . . . .


_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
Zn1 O1 1.928(3) 10_664 ?
Zn1 O1 1.928(3) . ?
Zn1 O2 1.929(3) 2_654 ?
Zn1 O2 1.929(3) 11_655 ?
F1 C9 1.328(6) . ?
F2 C9 1.334(6) . ?
F3 C9 1.326(8) . ?
O1 C1 1.250(5) . ?
O2 C1 1.246(5) . ?
C1 C2 1.493(5) . ?
C2 C3 1.366(6) . ?
C2 C7 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(6) . ?
C5 C6 1.384(6) . ?
C5 C8 1.539(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.544(7) 8_556 ?
C8 C9 1.544(8) . ?

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
O1 Zn1 O1 105.36(19) 10_664 . ?
O1 Zn1 O2 101.42(13) . 11_655 ?
O1 Zn1 O2 101.42(13) 10_664 2_654 ?
O1 Zn1 O2 105.20(13) 10_664 11_655 ?
O1 Zn1 O2 105.20(13) . 2_654 ?
O2 Zn1 O2 135.39(19) 11_655 2_654 ?
C1 O1 Zn1 136.6(3) . . ?
C1 O2 Zn1 131.6(3) . 3_665 ?
O1 C1 C2 116.5(4) . . ?
O2 C1 O1 125.2(4) . . ?
O2 C1 C2 118.2(4) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C7 119.4(4) . . ?
C7 C2 C1 120.4(4) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 C8 122.9(4) . . ?
C6 C5 C8 118.8(4) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(4) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 119.5(4) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C5 C8 C5 111.0(5) . 8_556 ?
C5 C8 C9 106.0(3) 8_556 8_556 ?
C5 C8 C9 112.6(3) 8_556 . ?
C5 C8 C9 106.0(3) . . ?
C5 C8 C9 112.6(3) . 8_556 ?
C9 C8 C9 108.7(7) 8_556 . ?
F1 C9 F2 106.4(4) . . ?
F1 C9 C8 111.6(5) . . ?
F2 C9 C8 113.1(5) . . ?
F3 C9 F1 106.2(6) . . ?
F3 C9 F2 107.5(6) . . ?
F3 C9 C8 111.6(4) . . ?

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
Zn1 O1 C1 O2 -11.7(7) . . . . ?
Zn1 O1 C1 C2 168.3(3) . . . . ?
Zn1 O2 C1 O1 10.2(6) 3_665 . . . ?
Zn1 O2 C1 C2 -169.8(3) 3_665 . . . ?
O1 C1 C2 C3 -4.0(6) . . . . ?
O1 C1 C2 C7 174.9(4) . . . . ?
O2 C1 C2 C3 176.0(4) . . . . ?
O2 C1 C2 C7 -5.1(6) . . . . ?
C1 C2 C3 C4 179.9(4) . . . . ?
C1 C2 C7 C6 180.0(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C2 C7 C6 -1.1(6) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C3 C4 C5 C8 -178.4(5) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C4 C5 C8 C5 -138.2(5) . . . 8_556 ?
C4 C5 C8 C9 99.2(5) . . . . ?
C4 C5 C8 C9 -19.5(6) . . . 8_556 ?
C5 C6 C7 C2 0.3(7) . . . . ?
C5 C8 C9 F1 -170.8(4) 8_556 . . . ?
C5 C8 C9 F1 -49.2(7) . . . . ?
C5 C8 C9 F2 69.2(7) 8_556 . . . ?
C5 C8 C9 F2 -169.2(5) . . . . ?
C5 C8 C9 F3 -52.2(5) 8_556 . . . ?
C5 C8 C9 F3 69.4(5) . . . . ?
C6 C5 C8 C5 44.3(3) . . . 8_556 ?
C6 C5 C8 C9 -78.3(6) . . . . ?
C6 C5 C8 C9 163.0(5) . . . 8_556 ?
C7 C2 C3 C4 1.0(7) . . . . ?
C8 C5 C6 C7 178.3(4) . . . . ?
C9 C8 C9 F1 72.1(5) 8_556 . . . ?
C9 C8 C9 F2 -47.9(4) 8_556 . . . ?
C9 C8 C9 F3 -169.3(5) 8_556 . . . ?

_olex2_submission_original_sample_id brbbsw99_273
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 40.083
_oxdiff_exptl_absorpt_empirical_full_min 0.485
