#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:22:30 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242975.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242975
loop_
_publ_author_name
'Vaganova, Tamara A.'
'Gatilov, Yurij V.'
'Malykhin, Sergey E.'
'Pishchur, Denis P.'
'Sukhov, Maxim'
'Zakharov, Boris A.'
'Boldyreva, Elena V.'
'Malykhin, Evgenij V.'
_publ_section_title
;
 Co-crystals of polyhalogenated diaminobenzonitriles with 18-crown-6:
 effect of fluorine on the stoichiometry and supramolecular structure
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4767
_journal_page_last               4781
_journal_paper_doi               10.1039/D1CE00530H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '3(C12 H24 O6), 4(C7 H4 F3 N3)'
_chemical_formula_sum            'C64 H88 F12 N12 O18'
_chemical_formula_weight         1541.46
_chemical_melting_point          393
_chemical_name_common
;
2,4-diamino-3,5,6-trifluorobenzonitrile--18-crown-6 ether (4:3)
;
_chemical_name_systematic
;
2,4-diamino-3,5,6-trifluorobenzonitrile--18-crown-6 ether (4:3)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-02 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                113.393(7)
_cell_angle_beta                 98.517(5)
_cell_angle_gamma                103.527(6)
_cell_formula_units_Z            1
_cell_length_a                   11.7416(7)
_cell_length_b                   12.0658(10)
_cell_length_c                   15.0919(10)
_cell_measurement_reflns_used    3011
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.6530
_cell_measurement_theta_min      4.4570
_cell_volume                     1837.0(3)
_computing_cell_refinement
'CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10728
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.144
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6512
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0392
_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)+(0.0433P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3576
_reflns_number_total             6512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00530h2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7242975--7242982.cif.'
_cod_original_cell_volume        1837.0(2)
_cod_database_code               7242975
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
F1 F 0.22034(8) 0.75294(10) 0.41374(7) 0.0588(3) Uani 1 1 d . . . . .
O1 O 0.47215(11) -0.06389(11) 0.23877(10) 0.0591(4) Uani 1 1 d . . . . .
N1 N -0.28087(15) 0.74403(16) 0.31118(13) 0.0666(5) Uani 1 1 d . . . . .
C1 C -0.18566(17) 0.77428(17) 0.36227(14) 0.0462(5) Uani 1 1 d . . . . .
F2 F 0.08472(10) 0.96911(11) 0.69086(8) 0.0752(4) Uani 1 1 d . . . . .
O2 O 0.48515(12) 0.12630(13) 0.42841(11) 0.0695(4) Uani 1 1 d . . . . .
N2 N 0.00556(16) 0.69713(18) 0.28450(12) 0.0591(5) Uani 1 1 d . . . . .
H2A H 0.0557(18) 0.6649(19) 0.2628(15) 0.071 Uiso 1 1 d . U . . .
H2B H -0.0519(18) 0.6930(19) 0.2442(16) 0.071 Uiso 1 1 d . U . . .
C2 C -0.06839(14) 0.80698(15) 0.42463(13) 0.0387(4) Uani 1 1 d . . . . .
F3 F -0.13099(9) 0.91593(11) 0.56644(8) 0.0689(3) Uani 1 1 d . . . . .
O3 O 0.60549(14) 0.38289(14) 0.47523(11) 0.0778(4) Uani 1 1 d . . . . .
N3 N 0.26610(15) 0.88776(17) 0.61682(13) 0.0579(5) Uani 1 1 d . . . . .
H3A H 0.3152(17) 0.8480(18) 0.5937(15) 0.070 Uiso 1 1 d . U . . .
H3B H 0.2734(17) 0.9189(18) 0.6825(16) 0.070 Uiso 1 1 d . U . . .
C3 C 0.02305(15) 0.76470(15) 0.38434(13) 0.0387(4) Uani 1 1 d . . . . .
N4 N 0.14679(16) 0.51295(17) 0.19336(14) 0.0727(5) Uani 1 1 d . . . . .
C4 C 0.13084(15) 0.79283(16) 0.45181(13) 0.0403(4) Uani 1 1 d . . . . .
F5 F 0.28856(10) 0.08174(10) 0.19539(10) 0.0801(4) Uani 1 1 d . . . . .
O5 O 0.80527(12) 0.24483(14) 0.21661(12) 0.0712(4) Uani 1 1 d . . . . .
N5 N 0.45602(16) 0.55353(16) 0.20762(14) 0.0602(5) Uani 1 1 d . . . . .
H5A H 0.5303(18) 0.5986(19) 0.2311(15) 0.072 Uiso 1 1 d . U . . .
H5B H 0.4056(18) 0.593(2) 0.2028(15) 0.072 Uiso 1 1 d . U . . .
C5 C 0.15729(15) 0.85930(16) 0.55466(14) 0.0421(4) Uani 1 1 d . . . . .
N6 N 0.53233(16) 0.18764(17) 0.22171(14) 0.0616(5) Uani 1 1 d . . . . .
H6A H 0.6095(19) 0.2258(19) 0.2389(16) 0.074 Uiso 1 1 d . U . . .
H6B H 0.5072(18) 0.125(2) 0.2306(16) 0.074 Uiso 1 1 d . U . . .
O6 O 0.66654(12) -0.01456(13) 0.14872(9) 0.0602(4) Uani 1 1 d . . . . .
F6 F 0.13295(9) 0.20931(11) 0.18051(10) 0.0809(4) Uani 1 1 d . . . . .
C6 C 0.06410(16) 0.90034(16) 0.59078(13) 0.0467(5) Uani 1 1 d . . . . .
C7 C -0.04400(16) 0.87520(16) 0.52816(14) 0.0448(5) Uani 1 1 d . . . . .
C8 C 0.20771(17) 0.45181(19) 0.19264(14) 0.0508(5) Uani 1 1 d . . . . .
C9 C 0.28970(15) 0.38262(16) 0.19563(12) 0.0410(4) Uani 1 1 d . . . . .
C26 C 0.7095(2) 0.0363(2) 0.08610(16) 0.0768(7) Uani 1 1 d . . . . .
H26A H 0.650520 0.069199 0.061791 0.092 Uiso 1 1 calc R U . . .
H26B H 0.720617 -0.030112 0.028683 0.092 Uiso 1 1 calc R U . . .
C25 C 0.8267(2) 0.1402(2) 0.14308(18) 0.0784(7) Uani 1 1 d . . . . .
H25A H 0.882281 0.110501 0.175087 0.094 Uiso 1 1 calc R U . . .
H25B H 0.863308 0.166300 0.097974 0.094 Uiso 1 1 calc R U . . .
C24 C 0.9147(2) 0.3370(2) 0.2863(2) 0.0874(8) Uani 1 1 d . . . . .
H24A H 0.971002 0.360742 0.250915 0.105 Uiso 1 1 calc R U . . .
H24B H 0.952109 0.301739 0.325756 0.105 Uiso 1 1 calc R U . . .
C23 C 0.8885(2) 0.4506(2) 0.3528(2) 0.0886(8) Uani 1 1 d . . . . .
H23A H 0.964280 0.518083 0.394988 0.106 Uiso 1 1 calc R U . . .
H23B H 0.844468 0.481137 0.312780 0.106 Uiso 1 1 calc R U . . .
C22 C 0.7786(2) 0.5215(2) 0.46861(19) 0.0921(8) Uani 1 1 d . . . . .
H22A H 0.725715 0.538547 0.423312 0.111 Uiso 1 1 calc R U . . .
H22B H 0.847740 0.598182 0.508865 0.111 Uiso 1 1 calc R U . . .
C21 C 0.7122(3) 0.4871(2) 0.53403(19) 0.0902(8) Uani 1 1 d . . . . .
H21A H 0.763372 0.464804 0.576382 0.108 Uiso 1 1 calc R U . . .
H21B H 0.691209 0.559460 0.576943 0.108 Uiso 1 1 calc R U . . .
C20 C 0.5402(2) 0.3470(2) 0.53524(18) 0.0827(7) Uani 1 1 d . . . . .
H20A H 0.508570 0.414046 0.571648 0.099 Uiso 1 1 calc R U . . .
H20B H 0.593756 0.335200 0.583739 0.099 Uiso 1 1 calc R U . . .
F4 F 0.60987(9) 0.42382(10) 0.22973(9) 0.0673(3) Uani 1 1 d . . . . .
O4 O 0.81902(14) 0.42068(14) 0.41301(12) 0.0816(5) Uani 1 1 d . . . . .
C10 C 0.41309(15) 0.43801(16) 0.20717(12) 0.0402(4) Uani 1 1 d . . . . .
C11 C 0.48944(14) 0.37005(17) 0.21707(13) 0.0430(4) Uani 1 1 d . . . . .
C12 C 0.45415(15) 0.25153(16) 0.21513(12) 0.0422(4) Uani 1 1 d . . . . .
C13 C 0.32967(16) 0.19952(17) 0.20109(14) 0.0484(5) Uani 1 1 d . . . . .
C14 C 0.25145(15) 0.26299(18) 0.19220(14) 0.0482(5) Uani 1 1 d . . . . .
C15 C 0.5548(2) -0.1160(2) 0.10048(16) 0.0720(7) Uani 1 1 d . . . . .
H15A H 0.565238 -0.187085 0.046244 0.086 Uiso 1 1 calc R U . . .
H15B H 0.493883 -0.088248 0.072326 0.086 Uiso 1 1 calc R U . . .
C16 C 0.51456(19) -0.15673(18) 0.17391(17) 0.0692(6) Uani 1 1 d . . . . .
H16A H 0.449945 -0.238217 0.139282 0.083 Uiso 1 1 calc R U . . .
H16B H 0.581797 -0.166838 0.212394 0.083 Uiso 1 1 calc R U . . .
C17 C 0.4426(2) -0.0906(2) 0.31711(18) 0.0746(7) Uani 1 1 d . . . . .
H17A H 0.514799 -0.089574 0.358544 0.090 Uiso 1 1 calc R U . . .
H17B H 0.382860 -0.174811 0.289322 0.090 Uiso 1 1 calc R U . . .
C18 C 0.39285(19) 0.0067(2) 0.37886(18) 0.0770(7) Uani 1 1 d . . . . .
H18A H 0.325336 0.011291 0.336354 0.092 Uiso 1 1 calc R U . . .
H18B H 0.363135 -0.016748 0.427704 0.092 Uiso 1 1 calc R U . . .
C19 C 0.4391(2) 0.2281(2) 0.47293(18) 0.0809(7) Uani 1 1 d . . . . .
H19A H 0.388783 0.209145 0.513887 0.097 Uiso 1 1 calc R U . . .
H19B H 0.389118 0.237681 0.420985 0.097 Uiso 1 1 calc R U . . .
C27A C 0.1693(8) 0.7252(10) 0.0680(9) 0.071(2) Uani 0.515(12) 1 d D U P A 1
H27A H 0.180184 0.725101 0.132976 0.085 Uiso 0.515(12) 1 calc R U P A 1
H27B H 0.232994 0.796956 0.073239 0.085 Uiso 0.515(12) 1 calc R U P A 1
O7A O 0.0542(6) 0.7335(9) 0.0365(5) 0.087(3) Uani 0.515(12) 1 d D U P A 1
C28A C 0.0269(11) 0.8320(11) 0.1107(11) 0.073(3) Uani 0.515(12) 1 d D U P A 1
H28A H 0.064221 0.913169 0.111341 0.087 Uiso 0.515(12) 1 calc R U P A 1
H28B H 0.057699 0.838312 0.176372 0.087 Uiso 0.515(12) 1 calc R U P A 1
C29A C -0.1087(12) 0.7999(10) 0.0856(13) 0.060(3) Uani 0.515(12) 1 d D U P A 1
H29A H -0.132227 0.869556 0.129488 0.073 Uiso 0.515(12) 1 calc R U P A 1
H29B H -0.141839 0.781455 0.016616 0.073 Uiso 0.515(12) 1 calc R U P A 1
O8A O -0.1493(7) 0.6903(10) 0.1009(8) 0.046(2) Uani 0.515(12) 1 d D U P A 1
C30A C -0.2764(9) 0.6309(13) 0.0622(12) 0.070(3) Uani 0.515(12) 1 d D U P A 1
H30A H -0.300553 0.623068 -0.004895 0.085 Uiso 0.515(12) 1 calc R U P A 1
H30B H -0.316392 0.684824 0.103561 0.085 Uiso 0.515(12) 1 calc R U P A 1
C31A C -0.3187(11) 0.5018(13) 0.0582(9) 0.072(3) Uani 0.515(12) 1 d D U P A 1
H31A H -0.282982 0.507330 0.122622 0.086 Uiso 0.515(12) 1 calc R U P A 1
H31B H -0.406318 0.475538 0.046827 0.086 Uiso 0.515(12) 1 calc R U P A 1
O9A O -0.2888(7) 0.4088(8) -0.0166(7) 0.085(2) Uani 0.515(12) 1 d D U P A 1
C32A C -0.1736(9) 0.3976(12) 0.0099(9) 0.084(4) Uani 0.515(12) 1 d D U P A 1
H32A H -0.159364 0.398225 0.075051 0.100 Uiso 0.515(12) 1 calc R U P A 1
H32B H -0.110865 0.469025 0.013550 0.100 Uiso 0.515(12) 1 calc R U P A 1
C27B C 0.1098(12) 0.7123(10) 0.0650(10) 0.075(3) Uani 0.485(12) 1 d D U P A 2
H27C H 0.041638 0.641072 0.055014 0.091 Uiso 0.485(12) 1 calc R U P A 2
H27D H 0.160122 0.749516 0.133324 0.091 Uiso 0.485(12) 1 calc R U P A 2
O7B O 0.0680(7) 0.8032(9) 0.0481(6) 0.0806(19) Uani 0.485(12) 1 d D U P A 2
C28B C 0.0076(13) 0.8639(13) 0.1172(13) 0.072(3) Uani 0.485(12) 1 d D U P A 2
H28C H 0.015136 0.947393 0.120598 0.087 Uiso 0.485(12) 1 calc R U P A 2
H28D H 0.047616 0.876533 0.183101 0.087 Uiso 0.485(12) 1 calc R U P A 2
C29B C -0.1257(13) 0.7908(14) 0.0917(15) 0.068(4) Uani 0.485(12) 1 d D U P A 2
H29C H -0.163638 0.847161 0.133317 0.081 Uiso 0.485(12) 1 calc R U P A 2
H29D H -0.162743 0.768986 0.022555 0.081 Uiso 0.485(12) 1 calc R U P A 2
O8B O -0.1532(9) 0.6794(12) 0.1031(9) 0.067(4) Uani 0.485(12) 1 d D U P A 2
C30B C -0.2784(11) 0.6090(12) 0.0663(9) 0.056(3) Uani 0.485(12) 1 d D U P A 2
H30C H -0.311306 0.600215 0.000120 0.068 Uiso 0.485(12) 1 calc R U P A 2
H30D H -0.323579 0.649712 0.110958 0.068 Uiso 0.485(12) 1 calc R U P A 2
C31B C -0.2835(11) 0.4821(12) 0.0626(9) 0.067(3) Uani 0.485(12) 1 d D U P A 2
H31C H -0.237959 0.494000 0.126589 0.080 Uiso 0.485(12) 1 calc R U P A 2
H31D H -0.367231 0.432054 0.049573 0.080 Uiso 0.485(12) 1 calc R U P A 2
O9B O -0.2334(10) 0.4168(7) -0.0143(6) 0.072(3) Uani 0.485(12) 1 d D U P A 2
C32B C -0.1814(9) 0.3318(12) 0.0064(10) 0.080(3) Uani 0.485(12) 1 d D U P A 2
H32C H -0.245262 0.259383 0.000149 0.096 Uiso 0.485(12) 1 calc R U P A 2
H32D H -0.129323 0.374858 0.074508 0.096 Uiso 0.485(12) 1 calc R U P A 2
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C17 O1 C16 112.34(17) . . ?
N1 C1 C2 177.90(19) . . ?
C18 O2 C19 112.39(16) . . ?
C7 C2 C3 118.72(16) . . ?
C7 C2 C1 120.06(16) . . ?
C3 C2 C1 121.09(16) . . ?
C20 O3 C21 111.30(18) . . ?
N2 C3 C4 121.26(16) . . ?
N2 C3 C2 122.01(16) . . ?
C4 C3 C2 116.72(16) . . ?
F1 C4 C3 117.30(15) . . ?
F1 C4 C5 116.83(15) . . ?
C3 C4 C5 125.87(16) . . ?
C24 O5 C25 111.84(17) . . ?
N3 C5 C4 123.19(17) . . ?
N3 C5 C6 121.59(17) . . ?
C4 C5 C6 115.18(16) . . ?
C26 O6 C15 113.76(17) . . ?
F2 C6 C7 119.85(16) . . ?
F2 C6 C5 118.48(16) . . ?
C7 C6 C5 121.65(16) . . ?
F3 C7 C6 119.47(16) . . ?
F3 C7 C2 118.67(16) . . ?
C6 C7 C2 121.85(17) . . ?
N4 C8 C9 176.5(2) . . ?
C14 C9 C10 118.65(15) . . ?
C14 C9 C8 121.46(16) . . ?
C10 C9 C8 119.83(17) . . ?
O6 C26 C25 109.47(18) . . ?
O5 C25 C26 108.93(17) . . ?
O5 C24 C23 109.47(18) . . ?
O4 C23 C24 110.2(2) . . ?
O4 C22 C21 109.7(2) . . ?
O3 C21 C22 109.7(2) . . ?
O3 C20 C19 110.19(19) . . ?
C23 O4 C22 112.3(2) . . ?
N5 C10 C11 121.36(16) . . ?
N5 C10 C9 121.59(16) . . ?
C11 C10 C9 117.05(16) . . ?
F4 C11 C10 117.54(16) . . ?
F4 C11 C12 116.92(15) . . ?
C10 C11 C12 125.54(16) . . ?
N6 C12 C11 122.91(17) . . ?
N6 C12 C13 122.07(18) . . ?
C11 C12 C13 114.95(15) . . ?
C14 C13 F5 120.37(16) . . ?
C14 C13 C12 121.71(17) . . ?
F5 C13 C12 117.91(15) . . ?
F6 C14 C13 119.17(17) . . ?
F6 C14 C9 118.75(15) . . ?
C13 C14 C9 122.08(16) . . ?
O6 C15 C16 109.29(16) . . ?
O1 C16 C15 109.22(17) . . ?
O1 C17 C18 109.35(18) . . ?
O2 C18 C17 109.26(16) . . ?
O2 C19 C20 109.95(17) . . ?
O7A C27A C32A 106.3(9) . 2_565 ?
C27A O7A C28A 113.3(8) . . ?
O7A C28A C29A 107.5(10) . . ?
O8A C29A C28A 104.0(12) . . ?
C30A O8A C29A 112.1(10) . . ?
O8A C30A C31A 113.2(13) . . ?
O9A C31A C30A 113.6(11) . . ?
C31A O9A C32A 116.1(8) . . ?
O9A C32A C27A 108.6(9) . 2_565 ?
O7B C27B C32B 107.8(9) . 2_565 ?
C27B O7B C28B 114.7(9) . . ?
O7B C28B C29B 113.9(13) . . ?
O8B C29B C28B 116.6(13) . . ?
C29B O8B C30B 113.0(11) . . ?
O8B C30B C31B 103.9(12) . . ?
O9B C31B C30B 109.5(10) . . ?
C31B O9B C32B 112.2(8) . . ?
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
F1 C4 1.3646(18) . ?
O1 C17 1.412(3) . ?
O1 C16 1.413(2) . ?
N1 C1 1.144(2) . ?
C1 C2 1.416(2) . ?
F2 C6 1.353(2) . ?
O2 C18 1.410(2) . ?
O2 C19 1.419(2) . ?
N2 C3 1.353(2) . ?
C2 C7 1.392(2) . ?
C2 C3 1.409(2) . ?
F3 C7 1.3427(18) . ?
O3 C20 1.399(3) . ?
O3 C21 1.410(3) . ?
N3 C5 1.347(2) . ?
C3 C4 1.377(2) . ?
N4 C8 1.140(2) . ?
C4 C5 1.379(2) . ?
F5 C13 1.353(2) . ?
O5 C24 1.413(2) . ?
O5 C25 1.417(2) . ?
N5 C10 1.364(2) . ?
C5 C6 1.398(2) . ?
N6 C12 1.346(2) . ?
O6 C26 1.408(3) . ?
O6 C15 1.417(2) . ?
F6 C14 1.3423(18) . ?
C6 C7 1.354(2) . ?
C8 C9 1.421(3) . ?
C9 C14 1.385(2) . ?
C9 C10 1.399(2) . ?
C26 C25 1.480(3) . ?
C24 C23 1.476(3) . ?
C23 O4 1.401(3) . ?
C22 O4 1.410(3) . ?
C22 C21 1.468(3) . ?
C20 C19 1.467(3) . ?
F4 C11 1.3598(18) . ?
C10 C11 1.378(2) . ?
C11 C12 1.380(2) . ?
C12 C13 1.396(2) . ?
C13 C14 1.350(2) . ?
C15 C16 1.474(3) . ?
C17 C18 1.484(3) . ?
C27A O7A 1.405(8) . ?
C27A C32A 1.500(15) 2_565 ?
O7A C28A 1.414(9) . ?
C28A C29A 1.498(10) . ?
C29A O8A 1.418(9) . ?
O8A C30A 1.410(10) . ?
C30A C31A 1.494(10) . ?
C31A O9A 1.397(9) . ?
O9A C32A 1.405(9) . ?
C27B O7B 1.396(9) . ?
C27B C32B 1.475(15) 2_565 ?
O7B C28B 1.409(10) . ?
C28B C29B 1.511(11) . ?
C29B O8B 1.393(11) . ?
O8B C30B 1.411(10) . ?
C30B C31B 1.496(10) . ?
C31B O9B 1.417(10) . ?
O9B C32B 1.418(9) . ?
