# 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_DMOF-1F
_database_code_depnum_ccdc_archive 'CCDC 2336743'
loop_
_audit_author_name
_audit_author_address
'Tuo Di'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H27 F N2 O8 Zn2'
_chemical_formula_weight         645.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'-y, x, z'
'y, -x, z'
'y, x, z+1/2'
'-y, -x, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1'
'-x+1/2, y+1/2, z+1'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1'
'-y+1/2, -x+1/2, z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, -z-1/2'
'x, -y, -z-1/2'
'y, -x, -z'
'-y, x, -z'
'-y, -x, -z-1/2'
'y, x, -z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+1/2, x+1/2, -z'

_cell_length_a                   15.4014(2)
_cell_length_b                   15.4014(2)
_cell_length_c                   19.1444(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4541.11(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7420
_cell_measurement_theta_min      4.1450
_cell_measurement_theta_max      29.9340

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.151
_exptl_absorpt_coefficient_mu    1.091
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14304
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.742
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1538
_reflns_number_gt                1405
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+12.4497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1538
_refine_ls_number_parameters     107
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 0.67405(2) 0.01112(18) Uani 1 4 d S T P . .
O1 O 0.57654(11) 0.60532(10) 0.69395(8) 0.0226(3) Uani 1 1 d . . . . .
N1 N 0.500000 0.500000 0.56709(17) 0.0137(7) Uani 1 4 d DS T P . .
C1 C 0.61702(13) 0.61702(13) 0.750000 0.0166(5) Uani 1 2 d S T P A .
C2 C 0.68625(14) 0.68625(14) 0.750000 0.0194(6) Uani 1 2 d DS T P . .
C3 C 0.7333(4) 0.7028(4) 0.8089(2) 0.0401(14) Uani 0.5 1 d D . P A 1
H3 H 0.722356 0.670524 0.850273 0.048 Uiso 0.375 1 calc DR U P A 1
F1 F 0.7284(12) 0.6532(13) 0.8660(6) 0.075(5) Uani 0.125 1 d D U P B 2
C4 C 0.6713(3) 0.7650(3) 0.7850(2) 0.0276(9) Uani 0.5 1 d . . P A 2
C5 C 0.5850(4) 0.7821(4) 0.8224(3) 0.0455(15) Uani 0.5 1 d . . P A 2
H5A H 0.547218 0.731218 0.817647 0.055 Uiso 0.5 1 calc R U P A 2
H5B H 0.595980 0.793284 0.872015 0.055 Uiso 0.5 1 calc R U P A 2
H5C H 0.556512 0.832746 0.801504 0.055 Uiso 0.5 1 calc R U P A 2
C6A C 0.5888(5) 0.4839(11) 0.5401(4) 0.0174(16) Uani 0.25 1 d D U P C 1
H6A H 0.604(2) 0.4235(17) 0.545(4) 0.021 Uiso 0.25 1 d D U P D 1
H6B H 0.6311(8) 0.519(4) 0.564(3) 0.021 Uiso 0.25 1 d D U P E 1
C6B C 0.5578(9) 0.5692(8) 0.5400(4) 0.0156(14) Uani 0.25 1 d D U P C 2
H6C H 0.545(4) 0.6244(12) 0.562(3) 0.019 Uiso 0.25 1 d D U P F 2
H6D H 0.6182(8) 0.555(3) 0.549(4) 0.019 Uiso 0.25 1 d D U P G 2
C6C C 0.4702(10) 0.5847(5) 0.5400(4) 0.0160(15) Uani 0.25 1 d D U P C 3
H6E H 0.512(3) 0.6301(11) 0.550(4) 0.019 Uiso 0.25 1 d D U P H 3
H6F H 0.415(3) 0.601(3) 0.560(4) 0.019 Uiso 0.25 1 d D U P I 3


_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 2.0410(15) . ?
Zn1 O1 2.0411(15) 2_665 ?
Zn1 O1 2.0411(15) 6_565 ?
Zn1 O1 2.0411(15) 5_655 ?
Zn1 N1 2.048(3) . ?
Zn1 Zn1 2.9081(8) 19_657 ?
O1 C1 1.2541(19) . ?
N1 C6C 1.477(6) . ?
N1 C6C 1.477(6) 5_655 ?
N1 C6C 1.477(6) 2_665 ?
N1 C6C 1.477(6) 6_565 ?
N1 C6B 1.482(6) 2_665 ?
N1 C6B 1.482(6) 5_655 ?
N1 C6B 1.482(6) 6_565 ?
N1 C6B 1.482(6) . ?
N1 C6A 1.483(7) . ?
N1 C6A 1.483(7) 6_565 ?
N1 C6A 1.483(7) 2_665 ?
N1 C6A 1.483(7) 5_655 ?
C1 C2 1.508(4) . ?
C2 C3 1.365(4) . ?
C2 C3 1.365(4) 24_557 ?
C2 C4 1.404(5) . ?
C2 C4 1.404(5) 24_557 ?
C3 C3 1.391(9) 16_664 ?
C3 H3 0.9500 . ?
C4 C4 1.388(9) 16_664 ?
C4 C5 1.533(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6A C6A 1.537(16) 18_556 ?
C6A C6A 1.967(10) 5_655 ?
C6A C6A 1.967(10) 6_565 ?
C6A H6A 0.965(10) . ?
C6A H6B 0.965(10) . ?
C6B C6B 1.533(16) 18_556 ?
C6B C6B 1.964(9) 5_655 ?
C6B C6B 1.964(9) 6_565 ?
C6B H6C 0.969(10) . ?
C6B H6D 0.970(10) . ?
C6C C6C 1.532(15) 18_556 ?
C6C C6C 1.956(9) 5_655 ?
C6C C6C 1.956(9) 6_565 ?
C6C H6E 0.968(10) . ?
C6C H6F 0.969(10) . ?

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 158.48(9) . 2_665 ?
O1 Zn1 O1 88.003(16) . 6_565 ?
O1 Zn1 O1 88.004(16) 2_665 6_565 ?
O1 Zn1 O1 88.003(16) . 5_655 ?
O1 Zn1 O1 88.004(16) 2_665 5_655 ?
O1 Zn1 O1 158.49(9) 6_565 5_655 ?
O1 Zn1 N1 100.76(4) . . ?
O1 Zn1 N1 100.76(4) 2_665 . ?
O1 Zn1 N1 100.76(4) 6_565 . ?
O1 Zn1 N1 100.76(4) 5_655 . ?
O1 Zn1 Zn1 79.24(4) . 19_657 ?
O1 Zn1 Zn1 79.24(4) 2_665 19_657 ?
O1 Zn1 Zn1 79.24(4) 6_565 19_657 ?
O1 Zn1 Zn1 79.24(4) 5_655 19_657 ?
N1 Zn1 Zn1 180.0 . 19_657 ?
C1 O1 Zn1 124.13(15) . . ?
C6C N1 C6C 82.9(2) . 5_655 ?
C6C N1 C6C 82.9(2) . 6_565 ?
C6C N1 C6C 138.9(7) 5_655 6_565 ?
C6C N1 C6C 82.9(2) 2_665 6_565 ?
C6C N1 C6B 28.8(4) . 5_655 ?
C6C N1 C6B 55.1(4) 5_655 5_655 ?
C6C N1 C6B 129.1(5) 2_665 5_655 ?
C6C N1 C6B 109.0(4) 6_565 5_655 ?
C6B N1 C6B 83.0(2) 2_665 5_655 ?
C6B N1 C6B 139.1(7) 2_665 . ?
C6B N1 C6B 83.0(2) 5_655 . ?
C6B N1 C6B 83.0(2) 6_565 . ?
C6A N1 C6A 83.1(2) . 6_565 ?
C6A N1 C6A 139.3(7) . 2_665 ?
C6A N1 C6A 83.0(2) 6_565 2_665 ?
C6C N1 C6A 27.7(4) . 5_655 ?
C6C N1 C6A 108.2(4) 5_655 5_655 ?
C6C N1 C6A 129.9(5) 2_665 5_655 ?
C6C N1 C6A 56.2(4) 6_565 5_655 ?
C6B N1 C6A 130.0(4) 2_665 5_655 ?
C6B N1 C6A 56.3(4) 5_655 5_655 ?
C6B N1 C6A 108.2(4) 6_565 5_655 ?
C6B N1 C6A 27.7(4) . 5_655 ?
C6A N1 C6A 83.0(2) . 5_655 ?
C6A N1 C6A 139.3(7) 6_565 5_655 ?
C6A N1 C6A 83.0(2) 2_665 5_655 ?
O1 C1 O1 126.1(3) . 24_557 ?
O1 C1 C2 116.95(14) . . ?
O1 C1 C2 116.95(14) 24_557 . ?
C3 C2 C3 119.0(4) . 24_557 ?
C3 C2 C4 88.0(3) . 24_557 ?
C3 C2 C4 62.1(4) 24_557 24_557 ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C1 120.5(2) 24_557 . ?
C4 C2 C1 119.6(2) . . ?
C4 C2 C1 119.6(2) 24_557 . ?
C2 C3 C3 120.5(2) . 16_664 ?
C2 C3 H3 119.7 . . ?
C3 C3 H3 119.7 16_664 . ?
C4 C4 C2 119.6(2) 16_664 . ?
C4 C4 C5 119.4(3) 16_664 . ?
C2 C4 C5 120.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6A C6A 110.4(3) . 18_556 ?
N1 C6A C6A 48.48(11) . 5_655 ?
C6A C6A C6A 90.002(1) 18_556 5_655 ?
N1 C6A C6A 48.48(11) . 6_565 ?
C6A C6A C6A 90.000(5) 18_556 6_565 ?
C6A C6A C6A 90.001(3) 5_655 6_565 ?
N1 C6A H6A 111.1(10) . . ?
C6A C6A H6A 95(5) 18_556 . ?
C6A C6A H6A 159.2(12) 5_655 . ?
C6A C6A H6A 70(2) 6_565 . ?
N1 C6A H6B 111.1(10) . . ?
C6A C6A H6B 119(4) 18_556 . ?
C6A C6A H6B 86(3) 5_655 . ?
C6A C6A H6B 151(3) 6_565 . ?
H6A C6A H6B 109.2(16) . . ?
N1 C6B C6B 110.5(3) . 18_556 ?
N1 C6B C6B 48.51(11) . 5_655 ?
C6B C6B C6B 90.001(5) 18_556 5_655 ?
N1 C6B C6B 48.51(11) . 6_565 ?
N1 C6B H6C 110.9(10) . . ?
C6B C6B H6C 116(4) 18_556 . ?
C6B C6B H6C 83(3) 5_655 . ?
C6B C6B H6C 153(3) 6_565 . ?
N1 C6B H6D 110.8(10) . . ?
C6B C6B H6D 100(4) 18_556 . ?
C6B C6B H6D 159.3(10) 5_655 . ?
C6B C6B H6D 72(2) 6_565 . ?
H6C C6B H6D 108.3(16) . . ?
N1 C6C C6C 110.6(3) . 18_556 ?
N1 C6C C6C 48.54(11) . 5_655 ?
C6C C6C C6C 90.000(4) 18_556 5_655 ?
N1 C6C C6C 48.54(11) . 6_565 ?
C6C C6C C6C 89.999(1) 18_556 6_565 ?
C6C C6C C6C 90.001(2) 5_655 6_565 ?
N1 C6C H6E 111.4(10) . . ?
C6C C6C H6E 101(5) 18_556 . ?
C6C C6C H6E 159.9(12) 5_655 . ?
C6C C6C H6E 73(3) 6_565 . ?
N1 C6C H6F 111.4(10) . . ?
C6C C6C H6F 114(4) 18_556 . ?
C6C C6C H6F 82(3) 5_655 . ?
C6C C6C H6F 155(3) 6_565 . ?
H6E C6C H6F 108.3(15) . . ?

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 O1 -13.97(8) . . . 24_557 ?
Zn1 O1 C1 C2 166.03(8) . . . . ?
O1 C1 C2 C3 -179.9(4) . . . . ?
O1 C1 C2 C3 0.1(4) 24_557 . . . ?
O1 C1 C2 C3 0.1(4) . . . 24_557 ?
O1 C1 C2 C3 -179.9(4) 24_557 . . 24_557 ?
O1 C1 C2 C4 107.0(2) . . . . ?
O1 C1 C2 C4 -73.0(2) 24_557 . . . ?
O1 C1 C2 C4 -73.0(2) . . . 24_557 ?
O1 C1 C2 C4 107.0(2) 24_557 . . 24_557 ?
C3 C2 C3 C3 0.000(1) 24_557 . . 16_664 ?
C1 C2 C3 C3 180.000(1) . . . 16_664 ?
C4 C2 C4 C4 0.004(1) 24_557 . . 16_664 ?
C1 C2 C4 C4 180.002(0) . . . 16_664 ?
C4 C2 C4 C5 179.2(5) 24_557 . . . ?
C1 C2 C4 C5 -0.8(5) . . . . ?
C6A N1 C6A C6A 70.8(3) 6_565 . . 18_556 ?
C6A N1 C6A C6A -0.003(3) 2_665 . . 18_556 ?
C6A N1 C6A C6A -70.8(3) 5_655 . . 18_556 ?
C6A N1 C6A C6A 141.6(6) 6_565 . . 5_655 ?
C6A N1 C6A C6A 70.8(3) 2_665 . . 5_655 ?
C6A N1 C6A C6A -70.8(3) 2_665 . . 6_565 ?
C6A N1 C6A C6A -141.6(6) 5_655 . . 6_565 ?
C6B N1 C6B C6B -0.004(1) 2_665 . . 18_556 ?
C6B N1 C6B C6B -70.7(3) 5_655 . . 18_556 ?
C6B N1 C6B C6B 70.7(3) 6_565 . . 18_556 ?
C6B N1 C6B C6B 70.7(3) 2_665 . . 5_655 ?
C6B N1 C6B C6B 141.5(5) 6_565 . . 5_655 ?
C6B N1 C6B C6B -70.7(3) 2_665 . . 6_565 ?
C6B N1 C6B C6B -141.5(5) 5_655 . . 6_565 ?
C6C N1 C6C C6C -70.7(3) 5_655 . . 18_556 ?
C6C N1 C6C C6C -0.002(5) 2_665 . . 18_556 ?
C6C N1 C6C C6C 70.7(3) 6_565 . . 18_556 ?
C6C N1 C6C C6C 70.7(3) 2_665 . . 5_655 ?
C6C N1 C6C C6C 141.3(5) 6_565 . . 5_655 ?
C6C N1 C6C C6C -141.3(5) 5_655 . . 6_565 ?
C6C N1 C6C C6C -70.7(3) 2_665 . . 6_565 ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.083



####################################################################### 
# 
# 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_DMOF-2F
_database_code_depnum_ccdc_archive 'CCDC 2336744'
loop_
_audit_author_name
_audit_author_address
'Tuo Di'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 F2 N2 O8 Zn2'
_chemical_formula_weight         663.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z'
'x, -y, z'
'-y, x, z'
'y, -x, z'
'y, x, z'
'-y, -x, z'
'-x, -y, -z'
'x, y, -z'
'x, -y, -z'
'-x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-y, -x, -z'
'y, x, -z'

_cell_length_a                   10.9257(2)
_cell_length_b                   10.9257(2)
_cell_length_c                   9.5984(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1145.77(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5017
_cell_measurement_theta_min      4.1630
_cell_measurement_theta_max      28.9690

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.961
_exptl_crystal_F_000             338
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    1.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6453
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.171
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             736
_reflns_number_gt                720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1019P)²+5.2486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         736
_refine_ls_number_parameters     83
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1878
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 0.65168(11) 0.0105(5) Uani 1 8 d S T P . .
O1 O 0.500000 0.3182(4) 0.6127(5) 0.060(2) Uani 1 2 d S T P . .
N1 N 0.500000 0.500000 0.8654(9) 0.0123(17) Uani 1 8 d DS T P . .
C1 C 0.500000 0.2660(7) 0.500000 0.0148(14) Uani 1 4 d S T P A .
C2 C 0.500000 0.1282(7) 0.500000 0.0167(15) Uani 1 4 d DS T P . .
C3 C 0.500000 0.0638(14) 0.3790(14) 0.044(3) Uani 0.5 2 d DS TU P A 1
H3 H 0.500000 0.103(3) 0.2905(10) 0.053 Uiso 0.25 2 d DS U P B 1
F1 F 0.544(2) 0.113(2) 0.2610(11) 0.052(6) Uani 0.125 1 d D U P A 1
C4 C 0.5853(17) 0.0643(14) 0.4209(16) 0.027(3) Uani 0.25 1 d . U P A 2
C5 C 0.694(2) 0.1326(18) 0.355(2) 0.037(4) Uani 0.25 1 d . U P A 2
H5A H 0.681238 0.221084 0.362903 0.045 Uiso 0.25 1 calc R U P A 2
H5B H 0.769823 0.110090 0.403748 0.045 Uiso 0.25 1 calc R U P A 2
H5C H 0.701135 0.110093 0.256489 0.045 Uiso 0.25 1 calc R U P A 2
C6A C 0.500000 0.626(2) 0.919(2) 0.017(4) Uani 0.25 2 d DS TU P C 3
H6A H 0.428(16) 0.671(10) 0.89(3) 0.021 Uiso 0.125 1 d D U P D 3
H6B H 0.572(16) 0.671(10) 0.89(3) 0.021 Uiso 0.125 1 d D U P E 3
C6B C 0.6101(13) 0.5647(14) 0.9182(13) 0.018(4) Uani 0.25 1 d D U P C 4
H6C H 0.609(6) 0.650(3) 0.891(12) 0.021 Uiso 0.25 1 d D U P F 4
H6D H 0.6841(9) 0.528(7) 0.881(10) 0.021 Uiso 0.25 1 d D U P G 4


_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 2.021(5) 6_565 ?
Zn1 O1 2.021(5) 5_655 ?
Zn1 O1 2.021(5) 2_665 ?
Zn1 O1 2.021(5) . ?
Zn1 N1 2.051(9) . ?
Zn1 Zn1 2.912(2) 9_666 ?
O1 C1 1.223(6) . ?
N1 C6A 1.47(2) 6_565 ?
N1 C6A 1.47(2) 5_655 ?
N1 C6A 1.47(2) 2_665 ?
N1 C6A 1.47(2) . ?
N1 C6B 1.484(14) . ?
N1 C6B 1.484(14) 7 ?
N1 C6B 1.484(14) 8_665 ?
N1 C6B 1.484(14) 2_665 ?
N1 C6B 1.484(14) 5_655 ?
N1 C6B 1.484(14) 4_565 ?
N1 C6B 1.484(14) 3_655 ?
N1 C6B 1.484(14) 6_565 ?
C1 C2 1.506(10) . ?
C2 C3 1.358(16) 10_556 ?
C2 C3 1.358(16) . ?
C2 C4 1.390(16) 3_655 ?
C2 C4 1.390(16) 10_556 ?
C2 C4 1.390(16) 12_656 ?
C2 C4 1.390(16) . ?
C3 F1 1.346(9) . ?
C3 F1 1.346(9) 3_655 ?
C3 C3 1.39(3) 2_655 ?
C3 H3 0.951(11) . ?
F1 F1 0.97(5) 3_655 ?
F1 H3 0.573(18) . ?
C4 C4 1.41(3) 4 ?
C4 C4 1.52(3) 10_556 ?
C4 C5 1.54(2) . ?
C4 C4 1.86(4) 3_655 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6A C6A 1.56(4) 10_557 ?
C6A C6A 1.95(3) 5_655 ?
C6A C6A 1.95(3) 6_565 ?
C6A H6A 0.969(11) . ?
C6A H6B 0.969(11) . ?
C6B C6B 0.70(3) 7 ?
C6B C6B 1.41(3) 4_565 ?
C6B C6B 1.57(3) 10_557 ?
C6B C6B 1.72(3) 16_557 ?
C6B C6B 1.97(2) 6_565 ?
C6B C6B 1.97(2) 5_655 ?
C6B H6C 0.969(11) . ?
C6B H6D 0.969(11) . ?
C6B H6C 0.70(6) 7 ?

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 158.7(3) 6_565 5_655 ?
O1 Zn1 O1 88.04(5) 6_565 2_665 ?
O1 Zn1 O1 88.04(5) 5_655 2_665 ?
O1 Zn1 O1 88.04(5) 6_565 . ?
O1 Zn1 O1 88.04(5) 5_655 . ?
O1 Zn1 O1 158.7(3) 2_665 . ?
O1 Zn1 N1 100.67(13) 6_565 . ?
O1 Zn1 N1 100.67(13) 5_655 . ?
O1 Zn1 N1 100.67(13) 2_665 . ?
O1 Zn1 N1 100.67(13) . . ?
O1 Zn1 Zn1 79.33(13) 6_565 9_666 ?
O1 Zn1 Zn1 79.33(13) 5_655 9_666 ?
O1 Zn1 Zn1 79.33(13) 2_665 9_666 ?
O1 Zn1 Zn1 79.33(13) . 9_666 ?
N1 Zn1 Zn1 180.0 . 9_666 ?
C1 O1 Zn1 128.5(4) . . ?
C6A N1 C6A 139.1(18) 6_565 5_655 ?
C6A N1 C6A 83.0(6) 6_565 . ?
C6A N1 C6A 83.0(6) 5_655 . ?
C6A N1 C6A 139.1(18) 2_665 . ?
C6A N1 C6B 55.6(6) 6_565 7 ?
C6A N1 C6B 109.1(7) 5_655 7 ?
C6A N1 C6B 129.8(9) 2_665 7 ?
C6A N1 C6B 28.5(6) . 7 ?
C6B N1 C6B 27.3(11) . 7 ?
C6A N1 C6B 109.1(7) 6_565 8_665 ?
C6A N1 C6B 55.6(6) 5_655 8_665 ?
C6A N1 C6B 28.5(6) 2_665 8_665 ?
C6A N1 C6B 129.8(9) . 8_665 ?
C6B N1 C6B 130.9(12) . 8_665 ?
C6B N1 C6B 140.0(12) 7 8_665 ?
C6A N1 C6B 109.1(7) 6_565 5_655 ?
C6A N1 C6B 55.6(6) 5_655 5_655 ?
C6A N1 C6B 129.8(9) 2_665 5_655 ?
C6A N1 C6B 28.5(6) . 5_655 ?
C6B N1 C6B 83.3(4) . 5_655 ?
C6B N1 C6B 56.9(11) 7 5_655 ?
C6B N1 C6B 108.2(11) 8_665 5_655 ?
C6B N1 C6B 83.3(4) 2_665 5_655 ?
C6A N1 C6B 28.5(6) 6_565 4_565 ?
C6A N1 C6B 129.8(9) 5_655 4_565 ?
C6A N1 C6B 55.6(6) 2_665 4_565 ?
C6A N1 C6B 109.1(7) . 4_565 ?
C6B N1 C6B 56.9(11) . 4_565 ?
C6B N1 C6B 83.3(4) 7 4_565 ?
C6B N1 C6B 83.3(4) 8_665 4_565 ?
C6B N1 C6B 108.2(11) 2_665 4_565 ?
C6B N1 C6B 130.9(12) 5_655 4_565 ?
C6A N1 C6B 55.6(6) 6_565 6_565 ?
C6A N1 C6B 109.1(7) 5_655 6_565 ?
C6A N1 C6B 28.5(6) 2_665 6_565 ?
C6A N1 C6B 129.8(9) . 6_565 ?
C6B N1 C6B 83.3(4) . 6_565 ?
C6B N1 C6B 108.2(11) 7 6_565 ?
C6B N1 C6B 56.9(11) 8_665 6_565 ?
C6B N1 C6B 83.3(4) 2_665 6_565 ?
C6B N1 C6B 140.0(12) 5_655 6_565 ?
C6B N1 C6B 27.3(11) 4_565 6_565 ?
C6B N1 C6B 130.9(12) 3_655 6_565 ?
O1 C1 O1 124.4(7) 10_556 . ?
O1 C1 C2 117.8(4) 10_556 . ?
O1 C1 C2 117.8(4) . . ?
C3 C2 C3 117.6(13) 10_556 . ?
C3 C2 C4 102.0(9) 10_556 3_655 ?
C3 C2 C4 43.3(8) . 3_655 ?
C3 C2 C4 43.3(8) 10_556 10_556 ?
C3 C2 C4 102.0(9) . 10_556 ?
C3 C2 C4 43.3(8) 10_556 12_656 ?
C3 C2 C4 102.0(9) . 12_656 ?
C4 C2 C4 84.2(16) 3_655 . ?
C4 C2 C4 66.2(15) 10_556 . ?
C4 C2 C4 119.8(14) 12_656 . ?
C3 C2 C1 121.2(6) 10_556 . ?
C3 C2 C1 121.2(6) . . ?
C4 C2 C1 120.1(7) 3_655 . ?
C4 C2 C1 120.1(7) 10_556 . ?
C4 C2 C1 120.1(7) 12_656 . ?
C4 C2 C1 120.1(7) . . ?
F1 C3 F1 42(2) . 3_655 ?
F1 C3 C2 120.7(13) . . ?
F1 C3 C2 120.7(13) 3_655 . ?
F1 C3 C3 113.8(11) . 2_655 ?
F1 C3 C3 113.8(11) 3_655 2_655 ?
C2 C3 C3 121.2(6) . 2_655 ?
F1 C3 H3 21.2(12) . . ?
F1 C3 H3 21.2(12) 3_655 . ?
C2 C3 H3 122(2) . . ?
C3 C3 H3 117(2) 2_655 . ?
F1 F1 C3 68.9(12) 3_655 . ?
F1 F1 H3 32(2) 3_655 . ?
C3 F1 H3 36.8(15) . . ?
C4 C4 C2 120.1(7) 4 . ?
C2 C4 C4 56.9(7) . 10_556 ?
C4 C4 C5 119.0(10) 4 . ?
C2 C4 C5 120.0(13) . . ?
C4 C4 C5 114.2(10) 10_556 . ?
C2 C4 C4 47.9(8) . 3_655 ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6A C6A 110.4(9) . 10_557 ?
N1 C6A C6A 48.5(3) . 5_655 ?
C6A C6A C6A 90.000(9) 10_557 5_655 ?
N1 C6A C6A 48.5(3) . 6_565 ?
N1 C6A H6A 112(2) . . ?
C6A C6A H6A 107(10) 10_557 . ?
C6A C6A H6A 78(10) 5_655 . ?
C6A C6A H6A 159(8) 6_565 . ?
N1 C6A H6B 112(2) . . ?
C6A C6A H6B 107(10) 10_557 . ?
C6A C6A H6B 159(8) 5_655 . ?
C6A C6A H6B 78(10) 6_565 . ?
H6A C6A H6B 108.4(16) . . ?
C6B C6B C6B 135.002(14) 7 4_565 ?
C6B C6B N1 76.3(6) 7 . ?
C6B C6B N1 61.6(6) 4_565 . ?
N1 C6B C6B 110.0(6) . 10_557 ?
C6B C6B C6B 65.9(9) 7 16_557 ?
C6B C6B C6B 106.8(6) 4_565 16_557 ?
N1 C6B C6B 102.5(7) . 16_557 ?
C6B C6B C6B 24.1(9) 10_557 16_557 ?
C6B C6B C6B 120.4(6) 7 6_565 ?
C6B C6B C6B 14.6(6) 4_565 6_565 ?
N1 C6B C6B 48.36(19) . 6_565 ?
C6B C6B C6B 90.000(7) 10_557 6_565 ?
C6B C6B C6B 101.9(3) 16_557 6_565 ?
C6B C6B C6B 30.4(6) 7 5_655 ?
C6B C6B C6B 104.6(6) 4_565 5_655 ?
N1 C6B C6B 48.36(19) . 5_655 ?
C6B C6B C6B 90.000(6) 10_557 5_655 ?
C6B C6B C6B 69.4(9) 16_557 5_655 ?
C6B C6B C6B 90.001(7) 6_565 5_655 ?
C6B C6B H6C 46(5) 7 . ?
C6B C6B H6C 165(7) 4_565 . ?
N1 C6B H6C 110.9(16) . . ?
C6B C6B H6C 105(7) 10_557 . ?
C6B C6B H6C 88(8) 16_557 . ?
C6B C6B H6C 158(3) 6_565 . ?
C6B C6B H6C 75(4) 5_655 . ?
C6B C6B H6D 152(7) 7 . ?
C6B C6B H6D 66(5) 4_565 . ?
N1 C6B H6D 110.8(16) . . ?
C6B C6B H6D 111(6) 10_557 . ?
C6B C6B H6D 134(6) 16_557 . ?
C6B C6B H6D 79(5) 6_565 . ?
C6B C6B H6D 156(4) 5_655 . ?
H6C C6B H6D 108.2(16) . . ?
N1 C6B H6A 95(10) . 3_655 ?
C6B C6B H6C 87(5) 7 7 ?
C6B C6B H6C 134(3) 4_565 7 ?
N1 C6B H6C 135(9) . 7 ?
C6B C6B H6C 112(8) 10_557 7 ?
C6B C6B H6C 108(6) 16_557 7 ?
C6B C6B H6C 145(3) 6_565 7 ?
C6B C6B H6C 116(7) 5_655 7 ?
H6C C6B H6C 41(10) . 7 ?
H6D C6B H6C 68(9) . 7 ?
H6A C6B H6C 59(6) 3_655 7 ?

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 O1 0.000(2) . . . 10_556 ?
Zn1 O1 C1 C2 180.000(1) . . . . ?
O1 C1 C2 C3 180.000(2) 10_556 . . 10_556 ?
O1 C1 C2 C3 0.000(2) . . . 10_556 ?
O1 C1 C2 C3 0.000(2) 10_556 . . . ?
O1 C1 C2 C3 180.000(2) . . . . ?
O1 C1 C2 C4 -50.8(9) 10_556 . . 3_655 ?
O1 C1 C2 C4 129.2(9) . . . 3_655 ?
O1 C1 C2 C4 129.2(9) 10_556 . . 10_556 ?
O1 C1 C2 C4 -50.8(9) . . . 10_556 ?
O1 C1 C2 C4 -129.2(9) 10_556 . . 12_656 ?
O1 C1 C2 C4 50.8(9) . . . 12_656 ?
O1 C1 C2 C4 50.8(9) 10_556 . . . ?
O1 C1 C2 C4 -129.2(9) . . . . ?
C3 C2 C3 F1 -155.2(14) 10_556 . . . ?
C1 C2 C3 F1 24.8(14) . . . . ?
C3 C2 C3 F1 155.2(14) 10_556 . . 3_655 ?
C1 C2 C3 F1 -24.8(14) . . . 3_655 ?
C3 C2 C3 C3 0.000(2) 10_556 . . 2_655 ?
C1 C2 C3 C3 180.000(1) . . . 2_655 ?
C2 C3 F1 F1 -103.3(10) . . . 3_655 ?
C3 C3 F1 F1 99.8(7) 2_655 . . 3_655 ?
C4 C2 C4 C4 -58.4(9) 3_655 . . 4 ?
C4 C2 C4 C4 67.8(8) 10_556 . . 4 ?
C4 C2 C4 C4 0.003(3) 12_656 . . 4 ?
C1 C2 C4 C4 180.002(2) . . . 4 ?
C4 C2 C4 C4 -126.1(9) 3_655 . . 10_556 ?
C4 C2 C4 C4 -67.8(8) 12_656 . . 10_556 ?
C1 C2 C4 C4 112.2(8) . . . 10_556 ?
C4 C2 C4 C5 132.9(13) 3_655 . . . ?
C4 C2 C4 C5 -100.9(15) 10_556 . . . ?
C4 C2 C4 C5 -168.7(19) 12_656 . . . ?
C1 C2 C4 C5 11.3(19) . . . . ?
C4 C2 C4 C4 126.1(9) 10_556 . . 3_655 ?
C4 C2 C4 C4 58.4(9) 12_656 . . 3_655 ?
C1 C2 C4 C4 -121.6(9) . . . 3_655 ?
C6A N1 C6A C6A -70.7(7) 6_565 . . 10_557 ?
C6A N1 C6A C6A 70.7(7) 5_655 . . 10_557 ?
C6A N1 C6A C6A 0.000(13) 2_665 . . 10_557 ?
C6A N1 C6A C6A -141.5(15) 6_565 . . 5_655 ?
C6A N1 C6A C6A -70.7(7) 2_665 . . 5_655 ?
C6A N1 C6A C6A 141.5(15) 5_655 . . 6_565 ?
C6A N1 C6A C6A 70.7(7) 2_665 . . 6_565 ?
C6B N1 C6B C6B -122.2(13) 8_665 . . 7 ?
C6B N1 C6B C6B -84.9(3) 2_665 . . 7 ?
C6B N1 C6B C6B -13.8(4) 5_655 . . 7 ?
C6B N1 C6B C6B -163.6(5) 4_565 . . 7 ?
C6B N1 C6B C6B -25.1(7) 3_655 . . 7 ?
C6B N1 C6B C6B -156.1(7) 6_565 . . 7 ?
C6B N1 C6B C6B 163.6(5) 7 . . 4_565 ?
C6B N1 C6B C6B 41.4(10) 8_665 . . 4_565 ?
C6B N1 C6B C6B 78.6(4) 2_665 . . 4_565 ?
C6B N1 C6B C6B 149.8(9) 5_655 . . 4_565 ?
C6B N1 C6B C6B 138.5(11) 3_655 . . 4_565 ?
C6B N1 C6B C6B 7.5(3) 6_565 . . 4_565 ?
C6B N1 C6B C6B 84.9(3) 7 . . 10_557 ?
C6B N1 C6B C6B -37.2(14) 8_665 . . 10_557 ?
C6B N1 C6B C6B -0.001(1) 2_665 . . 10_557 ?
C6B N1 C6B C6B 71.1(5) 5_655 . . 10_557 ?
C6B N1 C6B C6B -78.6(4) 4_565 . . 10_557 ?
C6B N1 C6B C6B 59.8(9) 3_655 . . 10_557 ?
C6B N1 C6B C6B -71.1(5) 6_565 . . 10_557 ?
C6B N1 C6B C6B 61.1(11) 7 . . 16_557 ?
C6B N1 C6B C6B -61(2) 8_665 . . 16_557 ?
C6B N1 C6B C6B -23.8(8) 2_665 . . 16_557 ?
C6B N1 C6B C6B 47.3(11) 5_655 . . 16_557 ?
C6B N1 C6B C6B -102.5(10) 4_565 . . 16_557 ?
C6B N1 C6B C6B 36.0(17) 3_655 . . 16_557 ?
C6B N1 C6B C6B -95.0(8) 6_565 . . 16_557 ?
C6B N1 C6B C6B 156.1(7) 7 . . 6_565 ?
C6B N1 C6B C6B 33.9(12) 8_665 . . 6_565 ?
C6B N1 C6B C6B 71.1(5) 2_665 . . 6_565 ?
C6B N1 C6B C6B 142.3(10) 5_655 . . 6_565 ?
C6B N1 C6B C6B -7.5(3) 4_565 . . 6_565 ?
C6B N1 C6B C6B 130.9(14) 3_655 . . 6_565 ?
C6B N1 C6B C6B 13.8(4) 7 . . 5_655 ?
C6B N1 C6B C6B -108.4(17) 8_665 . . 5_655 ?
C6B N1 C6B C6B -71.1(5) 2_665 . . 5_655 ?
C6B N1 C6B C6B -149.8(9) 4_565 . . 5_655 ?
C6B N1 C6B C6B -11.3(6) 3_655 . . 5_655 ?
C6B N1 C6B C6B -142.3(10) 6_565 . . 5_655 ?

_refine_diff_density_max         0.978
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.126



