#------------------------------------------------------------------------------
#$Date: 2022-08-18 04:13:29 +0300 (Thu, 18 Aug 2022) $
#$Revision: 277301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/53/7245354.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_7245354
loop_
_publ_author_name
'Omoregie, Helen Oluwatola'
'Oloba-Whenu, Oluwakemi A.'
'Olowu, Olawale J.'
'Fasina, Tolulope M.'
'Friedrich, Alexandra'
'Haehnel, Martin'
'Marder, Todd B.'
_publ_section_title
;
 Mixed-ligand complexes of copper(ii) with thienoyltrifluoroacetonate and
 nitrogen containing ligands: synthesis, structures, antimicrobial
 activity, cytotoxicity, Hirshfeld surface analysis and DFT studies
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              23513
_journal_page_last               23526
_journal_paper_doi               10.1039/D2RA02428D
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C22 H24 Cu F6 N2 O4 S2'
_chemical_formula_sum            'C22 H24 Cu F6 N2 O4 S2'
_chemical_formula_weight         622.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-15 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.801(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.633(3)
_cell_length_b                   9.9312(18)
_cell_length_c                   16.773(3)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.42
_cell_volume                     2622.8(8)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector                 'CCD area detector (Apex1)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART-APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43348
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.419
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/diethylether'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0589P)²+0.5936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4623
_reflns_number_total             5145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra02428d2.cif
_cod_data_source_block           cmpd7_CuTTA2tmen
_cod_original_cell_volume        2622.9(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245354
_shelx_shelxl_version_number     2014/7
_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   0.567
_shelx_estimated_absorpt_t_max   0.675
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.82972(2) 0.51329(2) 0.79257(2) 0.02930(9) Uani 1 1 d . . . . .
S1A S 0.68089(18) 0.2117(2) 0.54847(13) 0.0443(4) Uani 0.652(4) 1 d . . P A 1
C6A C 0.5846(11) 0.4091(18) 0.4798(7) 0.072(4) Uani 0.652(4) 1 d . . P A 1
H6A H 0.5587 0.4955 0.4704 0.086 Uiso 0.652(4) 1 calc R U P A 1
S1B S 0.5820(5) 0.4269(9) 0.4563(4) 0.0657(13) Uani 0.348(4) 1 d . . P A 2
C6B C 0.6618(12) 0.233(2) 0.5368(12) 0.081(10) Uani 0.348(4) 1 d . . P A 2
H6B H 0.7028 0.1794 0.5770 0.097 Uiso 0.348(4) 1 calc R U P A 2
S2A S 0.54095(11) 0.4871(2) 0.75133(13) 0.0503(5) Uani 0.647(4) 1 d . . P B 3
C14A C 0.5363(8) 0.6821(13) 0.8467(6) 0.059(3) Uani 0.647(4) 1 d . . P B 3
H14A H 0.5518 0.7588 0.8822 0.070 Uiso 0.647(4) 1 calc R U P B 3
S2B S 0.5366(4) 0.6998(6) 0.8709(3) 0.0509(9) Uani 0.353(4) 1 d . . P B 4
C14B C 0.5355(11) 0.5238(15) 0.7680(10) 0.064(5) Uani 0.353(4) 1 d . . P B 4
H14B H 0.5535 0.4598 0.7351 0.076 Uiso 0.353(4) 1 calc R U P B 4
F1A F 0.6730(9) 0.8698(16) 0.5654(7) 0.064(2) Uani 0.5 1 d . U P C 5
F2A F 0.8057(7) 0.9049(12) 0.6251(5) 0.0668(19) Uani 0.5 1 d . U P C 5
F3A F 0.7238(4) 0.9132(12) 0.6972(6) 0.0647(16) Uani 0.5 1 d . U P C 5
F1B F 0.7934(7) 0.8942(13) 0.5977(4) 0.0606(16) Uani 0.5 1 d . U P C 6
F2B F 0.7530(5) 0.9214(12) 0.7048(7) 0.075(2) Uani 0.5 1 d . U P C 6
F3B F 0.6630(9) 0.8790(16) 0.5838(8) 0.064(2) Uani 0.5 1 d . U P C 6
F4 F 0.90028(12) 0.84486(15) 1.03555(9) 0.0831(6) Uani 1 1 d . . . . .
F5 F 0.90700(13) 0.92696(18) 0.92051(14) 0.0944(6) Uani 1 1 d . . . . .
F6 F 0.80125(9) 0.96613(13) 0.96046(9) 0.0586(4) Uani 1 1 d . . . . .
O1 O 0.81773(8) 0.67711(13) 0.72131(8) 0.0371(3) Uani 1 1 d . . . . .
O2 O 0.77044(9) 0.40848(13) 0.66614(8) 0.0390(3) Uani 1 1 d . . . . .
O3 O 0.86957(8) 0.65732(14) 0.90527(9) 0.0412(3) Uani 1 1 d . . . . .
O4 O 0.71546(8) 0.53304(14) 0.80085(9) 0.0396(3) Uani 1 1 d . . . . .
N1 N 0.95277(10) 0.48348(15) 0.79496(10) 0.0330(3) Uani 1 1 d . . . . .
N2 N 0.84080(10) 0.33233(16) 0.85537(10) 0.0358(3) Uani 1 1 d . . . . .
C1 C 0.75369(11) 0.69691(18) 0.65568(11) 0.0330(4) Uani 1 1 d . . . . .
C2 C 0.73860(12) 0.84724(19) 0.63578(13) 0.0404(4) Uani 1 1 d . . . . .
C3 C 0.70094(12) 0.60692(19) 0.60198(12) 0.0363(4) Uani 1 1 d . . . . .
H3 H 0.6535 0.6408 0.5581 0.044 Uiso 1 1 calc R U . . .
C4 C 0.71363(12) 0.46464(19) 0.60858(11) 0.0340(4) Uani 1 1 d . . . . .
C5 C 0.65786(13) 0.3770(2) 0.54265(12) 0.0374(4) Uani 1 1 d . . . . .
C7 C 0.5511(2) 0.2821(3) 0.42703(19) 0.0808(9) Uani 1 1 d . U . . .
H7 H 0.5047 0.2790 0.3760 0.097 Uiso 1 1 calc R U . A 1
C8 C 0.59826(19) 0.1767(3) 0.46508(15) 0.0634(6) Uani 1 1 d . U . . .
H8 H 0.5850 0.0871 0.4453 0.076 Uiso 1 1 calc R U . A 1
C9 C 0.81612(12) 0.74219(19) 0.90972(11) 0.0338(4) Uani 1 1 d . . . . .
C10 C 0.85610(13) 0.8706(2) 0.95639(13) 0.0412(4) Uani 1 1 d . . . . .
C11 C 0.72806(12) 0.73482(19) 0.88009(11) 0.0360(4) Uani 1 1 d . . . . .
H11 H 0.6964 0.8068 0.8926 0.043 Uiso 1 1 calc R U . . .
C12 C 0.68357(11) 0.62612(19) 0.83249(11) 0.0347(4) Uani 1 1 d . . . . .
C13 C 0.59166(12) 0.6132(2) 0.81639(12) 0.0384(4) Uani 1 1 d . . . . .
C15 C 0.45085(16) 0.6249(4) 0.81872(19) 0.0723(8) Uani 1 1 d . U . . .
H15 H 0.4043 0.6541 0.8354 0.087 Uiso 1 1 calc R U . B 3
C16 C 0.44968(17) 0.5259(3) 0.76627(19) 0.0684(7) Uani 1 1 d . U . . .
H16 H 0.3988 0.4785 0.7381 0.082 Uiso 1 1 calc R U . B 3
C17 C 0.98471(12) 0.3658(2) 0.85051(14) 0.0437(5) Uani 1 1 d . . . . .
H17A H 1.0066 0.3958 0.9099 0.052 Uiso 1 1 calc R U . . .
H17B H 1.0320 0.3231 0.8361 0.052 Uiso 1 1 calc R U . . .
C18 C 0.91482(12) 0.2660(2) 0.84017(14) 0.0434(5) Uani 1 1 d . . . . .
H18A H 0.8974 0.2282 0.7825 0.052 Uiso 1 1 calc R U . . .
H18B H 0.9353 0.1910 0.8805 0.052 Uiso 1 1 calc R U . . .
C19 C 1.00612(13) 0.6030(2) 0.82884(15) 0.0451(5) Uani 1 1 d . . . . .
H19A H 1.0645 0.5855 0.8300 0.068 Uiso 1 1 calc R U . . .
H19B H 1.0057 0.6215 0.8861 0.068 Uiso 1 1 calc R U . . .
H19C H 0.9835 0.6810 0.7928 0.068 Uiso 1 1 calc R U . . .
C20 C 0.95671(14) 0.4571(2) 0.70973(13) 0.0465(5) Uani 1 1 d . . . . .
H20A H 0.9227 0.3773 0.6862 0.070 Uiso 1 1 calc R U . . .
H20B H 1.0158 0.4415 0.7129 0.070 Uiso 1 1 calc R U . . .
H20C H 0.9343 0.5350 0.6735 0.070 Uiso 1 1 calc R U . . .
C21 C 0.85485(18) 0.3527(3) 0.94528(14) 0.0593(6) Uani 1 1 d . . . . .
H21A H 0.8056 0.3985 0.9527 0.089 Uiso 1 1 calc R U . . .
H21B H 0.9057 0.4080 0.9694 0.089 Uiso 1 1 calc R U . . .
H21C H 0.8627 0.2653 0.9739 0.089 Uiso 1 1 calc R U . . .
C22 C 0.76559(13) 0.2440(2) 0.82059(14) 0.0481(5) Uani 1 1 d . . . . .
H22A H 0.7555 0.2296 0.7604 0.072 Uiso 1 1 calc R U . . .
H22B H 0.7157 0.2869 0.8285 0.072 Uiso 1 1 calc R U . . .
H22C H 0.7759 0.1572 0.8499 0.072 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O4 Cu1 O1 92.81(6) . . ?
O4 Cu1 N1 174.49(6) . . ?
O1 Cu1 N1 92.05(6) . . ?
O4 Cu1 N2 88.86(6) . . ?
O1 Cu1 N2 174.13(6) . . ?
N1 Cu1 N2 86.56(6) . . ?
O4 Cu1 O2 88.46(5) . . ?
O1 Cu1 O2 83.40(5) . . ?
N1 Cu1 O2 94.69(6) . . ?
N2 Cu1 O2 91.03(6) . . ?
O4 Cu1 O3 84.74(5) . . ?
O1 Cu1 O3 86.07(5) . . ?
N1 Cu1 O3 93.00(6) . . ?
N2 Cu1 O3 99.69(6) . . ?
O2 Cu1 O3 167.17(5) . . ?
C8 S1A C5 92.58(19) . . ?
C5 C6A C7 108.7(12) . . ?
C5 C6A H6A 125.7 . . ?
C7 C6A H6A 125.7 . . ?
C7 S1B C5 94.6(4) . . ?
C8 C6B C5 114.0(12) . . ?
C8 C6B H6B 123.0 . . ?
C5 C6B H6B 123.0 . . ?
C16 S2A C13 91.20(16) . . ?
C13 C14A C15 112.8(7) . . ?
C13 C14A H14A 123.6 . . ?
C15 C14A H14A 123.6 . . ?
C15 S2B C13 90.6(3) . . ?
C13 C14B C16 119.9(8) . . ?
C13 C14B H14B 120.1 . . ?
C16 C14B H14B 120.1 . . ?
C1 O1 Cu1 122.55(12) . . ?
C4 O2 Cu1 120.62(12) . . ?
C9 O3 Cu1 116.73(12) . . ?
C12 O4 Cu1 130.58(13) . . ?
C20 N1 C17 110.49(16) . . ?
C20 N1 C19 107.81(16) . . ?
C17 N1 C19 109.96(16) . . ?
C20 N1 Cu1 111.20(13) . . ?
C17 N1 Cu1 106.19(12) . . ?
C19 N1 Cu1 111.21(12) . . ?
C21 N2 C22 108.73(17) . . ?
C21 N2 C18 111.80(17) . . ?
C22 N2 C18 108.04(16) . . ?
C21 N2 Cu1 111.35(14) . . ?
C22 N2 Cu1 112.90(12) . . ?
C18 N2 Cu1 103.96(11) . . ?
O1 C1 C3 130.33(17) . . ?
O1 C1 C2 111.74(16) . . ?
C3 C1 C2 117.89(16) . . ?
F3A C2 F2A 105.8(6) . . ?
F3B C2 F2B 108.0(7) . . ?
F3A C2 F1A 107.7(6) . . ?
F2A C2 F1A 107.0(8) . . ?
F3B C2 F1B 104.4(7) . . ?
F2B C2 F1B 105.1(6) . . ?
F3A C2 C1 112.0(5) . . ?
F3B C2 C1 115.6(8) . . ?
F2A C2 C1 111.5(5) . . ?
F2B C2 C1 112.3(5) . . ?
F1A C2 C1 112.5(7) . . ?
F1B C2 C1 110.5(6) . . ?
C1 C3 C4 123.25(17) . . ?
C1 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
O2 C4 C3 124.06(18) . . ?
O2 C4 C5 116.98(17) . . ?
C3 C4 C5 118.94(16) . . ?
C6A C5 C4 128.9(8) . . ?
C6B C5 C4 127.3(7) . . ?
C6B C5 S1B 106.1(8) . . ?
C4 C5 S1B 126.5(3) . . ?
C6A C5 S1A 113.7(8) . . ?
C4 C5 S1A 117.11(16) . . ?
C8 C7 C6A 108.6(6) . . ?
C8 C7 S1B 119.3(3) . . ?
C8 C7 H7 125.7 . . ?
C6A C7 H7 125.7 . . ?
C7 C8 C6B 104.9(8) . . ?
C7 C8 S1A 116.0(2) . . ?
C7 C8 H8 122.0 . . ?
S1A C8 H8 122.0 . . ?
O3 C9 C11 129.36(18) . . ?
O3 C9 C10 113.19(16) . . ?
C11 C9 C10 117.44(16) . . ?
F5 C10 F4 108.2(2) . . ?
F5 C10 F6 105.89(18) . . ?
F4 C10 F6 104.77(17) . . ?
F5 C10 C9 111.02(17) . . ?
F4 C10 C9 111.23(16) . . ?
F6 C10 C9 115.28(17) . . ?
C9 C11 C12 123.10(17) . . ?
C9 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
O4 C12 C11 125.84(17) . . ?
O4 C12 C13 114.27(18) . . ?
C11 C12 C13 119.89(17) . . ?
C14B C13 C12 130.1(6) . . ?
C14A C13 C12 132.2(6) . . ?
C14A C13 S2A 110.7(6) . . ?
C12 C13 S2A 117.06(16) . . ?
C14B C13 S2B 105.3(6) . . ?
C12 C13 S2B 124.0(2) . . ?
C16 C15 C14A 108.0(4) . . ?
C16 C15 S2B 122.2(3) . . ?
C16 C15 H15 126.0 . . ?
C14A C15 H15 126.0 . . ?
C15 C16 C14B 101.5(6) . . ?
C15 C16 S2A 117.2(2) . . ?
C15 C16 H16 121.4 . . ?
S2A C16 H16 121.4 . . ?
N1 C17 C18 110.01(16) . . ?
N1 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
N1 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C17 109.96(17) . . ?
N2 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
N2 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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
Cu1 O4 1.9596(14) . ?
Cu1 O1 1.9904(13) . ?
Cu1 N1 2.0556(16) . ?
Cu1 N2 2.0610(16) . ?
Cu1 O2 2.2814(13) . ?
Cu1 O3 2.2916(14) . ?
S1A C8 1.651(4) . ?
S1A C5 1.681(3) . ?
C6A C5 1.367(14) . ?
C6A C7 1.539(18) . ?
C6A H6A 0.9500 . ?
S1B C7 1.553(10) . ?
S1B C5 1.661(7) . ?
C6B C8 1.433(19) . ?
C6B C5 1.439(19) . ?
C6B H6B 0.9500 . ?
S2A C16 1.662(3) . ?
S2A C13 1.696(3) . ?
C14A C13 1.370(10) . ?
C14A C15 1.460(13) . ?
C14A H14A 0.9500 . ?
S2B C15 1.596(7) . ?
S2B C13 1.719(5) . ?
C14B C13 1.354(16) . ?
C14B C16 1.418(16) . ?
C14B H14B 0.9500 . ?
F1A C2 1.343(13) . ?
F2A C2 1.316(12) . ?
F3A C2 1.310(10) . ?
F1B C2 1.354(12) . ?
F2B C2 1.327(11) . ?
F3B C2 1.316(13) . ?
F4 C10 1.319(2) . ?
F5 C10 1.312(3) . ?
F6 C10 1.333(2) . ?
O1 C1 1.276(2) . ?
O2 C4 1.244(2) . ?
O3 C9 1.245(2) . ?
O4 C12 1.265(2) . ?
N1 C20 1.475(3) . ?
N1 C17 1.482(2) . ?
N1 C19 1.481(3) . ?
N2 C21 1.464(3) . ?
N2 C22 1.485(2) . ?
N2 C18 1.489(3) . ?
C1 C3 1.368(3) . ?
C1 C2 1.533(3) . ?
C3 C4 1.428(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.476(3) . ?
C7 C8 1.341(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C11 1.389(3) . ?
C9 C10 1.532(3) . ?
C11 C12 1.403(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.470(3) . ?
C15 C16 1.316(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.495(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
