#------------------------------------------------------------------------------
#$Date: 2016-06-24 09:22:26 +0300 (Fri, 24 Jun 2016) $
#$Revision: 183904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/56/7225665.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_7225665
loop_
_publ_author_name
'Jagadeesan, Ramesh'
'Sujatha, Subramaniam'
'Arunkumar, Chellaiah'
_publ_section_title
;
 Synthesis, Structure, Electrochemical, DNA Interaction and Antimicrobial
 Studies of Fluorinated Trans-Dicationic Pyridinium Porphyrins
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA09148B
_journal_year                    2016
_chemical_formula_sum            'C42 H26 F10 N6 O4'
_chemical_formula_weight         868.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-02 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.093(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.4898(16)
_cell_length_b                   6.7009(3)
_cell_length_c                   22.5181(12)
_cell_measurement_reflns_used    6751
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.7
_cell_volume                     4025.4(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22804
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.013
_diffrn_reflns_theta_min         2.135
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0783P)²+4.5588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2500
_reflns_number_total             3949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra09148b2.cif
_cod_data_source_block           PN187
_cod_database_code               7225665
_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   0.957
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.31843(9) -0.1143(4) 1.07338(12) 0.0418(6) Uani 1 1 d . . . . .
C2 C 0.36309(10) -0.2052(4) 1.08335(14) 0.0532(7) Uani 1 1 d . . . . .
H2 H 0.3790 -0.3182 1.1100 0.064 Uiso 1 1 calc R U . . .
C3 C 0.37753(10) -0.0971(4) 1.04729(15) 0.0572(8) Uani 1 1 d . . . . .
H3 H 0.4053 -0.1219 1.0440 0.069 Uiso 1 1 calc R U . . .
C4 C 0.34264(9) 0.0636(4) 1.01454(13) 0.0433(6) Uani 1 1 d . . . . .
C5 C 0.34608(9) 0.2134(4) 0.97427(13) 0.0439(6) Uani 1 1 d . . . . .
C6 C 0.31404(9) 0.3744(4) 0.94199(13) 0.0449(6) Uani 1 1 d . . . . .
C7 C 0.31816(10) 0.5218(4) 0.89990(15) 0.0569(7) Uani 1 1 d . . . . .
H7 H 0.3431 0.5283 0.8897 0.068 Uiso 1 1 calc R U . . .
C8 C 0.27984(10) 0.6499(4) 0.87744(15) 0.0564(7) Uani 1 1 d . . . . .
H8 H 0.2734 0.7602 0.8487 0.068 Uiso 1 1 calc R U . . .
C9 C 0.25075(9) 0.5858(4) 0.90577(13) 0.0429(6) Uani 1 1 d . . . . .
C10 C 0.20749(9) 0.6764(4) 0.89529(12) 0.0406(6) Uani 1 1 d D . . . .
C11 C 0.39106(9) 0.2062(4) 0.96797(14) 0.0454(6) Uani 1 1 d . . . . .
C12 C 0.43603(11) 0.2873(4) 1.01972(16) 0.0551(7) Uani 1 1 d . . . . .
C13 C 0.47796(11) 0.2833(5) 1.01570(19) 0.0656(9) Uani 1 1 d . . . . .
C14 C 0.47466(12) 0.2020(4) 0.9575(2) 0.0650(9) Uani 1 1 d . . . . .
C15 C 0.43107(13) 0.1202(4) 0.90571(18) 0.0631(8) Uani 1 1 d . . . . .
C16 C 0.38986(10) 0.1220(4) 0.91141(15) 0.0523(7) Uani 1 1 d . . . . .
C17 C 0.1852(3) 0.8423(9) 0.8437(3) 0.0421(14) Uani 0.828(7) 1 d D U P A 6
C18 C 0.16844(19) 0.8044(8) 0.7746(2) 0.0597(12) Uani 0.828(7) 1 d D U P A 6
H18 H 0.1727 0.6762 0.7628 0.072 Uiso 0.828(7) 1 calc R U P A 6
C19 C 0.1406(3) 1.1211(11) 0.7414(4) 0.075(2) Uani 0.828(7) 1 d D U P A 6
H19 H 0.1248 1.2170 0.7064 0.090 Uiso 0.828(7) 1 calc R U P A 6
C20 C 0.15675(18) 1.1746(5) 0.8085(2) 0.0708(13) Uani 0.828(7) 1 d D U P A 6
H20 H 0.1525 1.3047 0.8188 0.085 Uiso 0.828(7) 1 calc R U P A 6
C21 C 0.17931(16) 1.0339(5) 0.86069(19) 0.0569(11) Uani 0.828(7) 1 d D U P A 6
H21 H 0.1904 1.0672 0.9068 0.068 Uiso 0.828(7) 1 calc R U P A 6
N3 N 0.1464(2) 0.9391(9) 0.7233(3) 0.0746(17) Uani 0.828(7) 1 d D U P A 6
C17' C 0.1876(19) 0.836(4) 0.8411(16) 0.052(7) Uani 0.172(7) 1 d D U P A 7
C18' C 0.1469(9) 0.805(4) 0.7761(12) 0.068(6) Uani 0.172(7) 1 d D U P A 7
H18' H 0.1320 0.6802 0.7690 0.081 Uiso 0.172(7) 1 calc R U P A 7
C19' C 0.1495(15) 1.098(6) 0.737(2) 0.077(7) Uani 0.172(7) 1 d D U P A 7
H19' H 0.1384 1.1871 0.6997 0.092 Uiso 0.172(7) 1 calc R U P A 7
C20' C 0.1884(10) 1.160(3) 0.7992(10) 0.084(6) Uani 0.172(7) 1 d D U P A 7
H20' H 0.2007 1.2895 0.8066 0.101 Uiso 0.172(7) 1 calc R U P A 7
C21' C 0.2082(9) 1.020(2) 0.8507(10) 0.072(5) Uani 0.172(7) 1 d D U P A 7
H21' H 0.2368 1.0508 0.8937 0.086 Uiso 0.172(7) 1 calc R U P A 7
N3' N 0.1251(11) 0.926(5) 0.7215(16) 0.096(13) Uani 0.172(7) 1 d D . P A 7
N1 N 0.30646(8) 0.0480(3) 1.03032(11) 0.0424(5) Uani 1 1 d D . . . .
N2 N 0.27282(7) 0.4188(3) 0.94510(11) 0.0421(5) Uani 1 1 d D . . . .
F1 F 0.43896(7) 0.3730(3) 1.07529(10) 0.0831(6) Uani 1 1 d . . . . .
F2 F 0.52116(7) 0.3590(3) 1.06719(13) 0.0973(7) Uani 1 1 d . . . . .
F3 F 0.51536(7) 0.2029(3) 0.95269(14) 0.1030(8) Uani 1 1 d . . . . .
F4 F 0.42885(9) 0.0384(3) 0.85016(12) 0.0961(7) Uani 1 1 d . . . . .
F5 F 0.34752(7) 0.0389(3) 0.86012(9) 0.0748(6) Uani 1 1 d . . . . .
H2A H 0.2606(15) 0.352(6) 0.965(2) 0.026(11) Uiso 0.5 1 d D . P . .
H1A H 0.2809(15) 0.123(8) 1.017(3) 0.070(19) Uiso 0.5 1 d D . P . .
O1 O 0.5094(10) 0.653(6) 1.2367(14) 0.250(11) Uani 0.442(18) 1 d . U P B 1
O2 O 0.5000 0.250(6) 1.2500 0.265(10) Uani 0.70(3) 2 d S TU P C 2
O3 O 0.5154(7) 0.444(6) 1.2500(10) 0.200(8) Uani 0.370(16) 1 d . U P D 3
O4 O 0.5144(8) 0.057(6) 1.2431(11) 0.250(9) Uani 0.472(17) 1 d . U P E 4
O5 O 0.5104(9) -0.148(6) 1.2422(12) 0.196(10) Uani 0.366(18) 1 d . U P F 5
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
N1 C1 C10 125.4(2) . 7_557
N1 C1 C2 109.0(2) . .
C10 C1 C2 125.5(2) 7_557 .
C3 C2 C1 107.2(2) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 107.8(2) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
N1 C4 C5 126.0(2) . .
N1 C4 C3 109.1(2) . .
C5 C4 C3 124.9(2) . .
C6 C5 C4 127.8(2) . .
C6 C5 C11 115.8(2) . .
C4 C5 C11 116.3(2) . .
N2 C6 C5 125.9(2) . .
N2 C6 C7 107.9(2) . .
C5 C6 C7 126.2(2) . .
C8 C7 C6 108.3(2) . .
C8 C7 H7 125.9 . .
C6 C7 H7 125.9 . .
C7 C8 C9 107.5(2) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N2 C9 C10 125.6(2) . .
N2 C9 C8 108.0(2) . .
C10 C9 C8 126.4(2) . .
C9 C10 C1 124.5(2) . 7_557
C9 C10 C17 118.1(6) . .
C1 C10 C17 117.3(5) 7_557 .
C9 C10 C17' 114(3) . .
C1 C10 C17' 122(3) 7_557 .
C16 C11 C12 117.0(2) . .
C16 C11 C5 122.6(2) . .
C12 C11 C5 120.3(2) . .
F1 C12 C13 118.7(3) . .
F1 C12 C11 119.3(2) . .
C13 C12 C11 121.9(3) . .
F2 C13 C12 120.6(3) . .
F2 C13 C14 120.4(3) . .
C12 C13 C14 119.0(3) . .
F3 C14 C15 120.4(3) . .
F3 C14 C13 119.0(3) . .
C15 C14 C13 120.6(3) . .
F4 C15 C14 119.8(3) . .
F4 C15 C16 120.7(3) . .
C14 C15 C16 119.5(3) . .
F5 C16 C15 118.4(3) . .
F5 C16 C11 119.7(2) . .
C15 C16 C11 121.9(3) . .
C18 C17 C21 117.3(4) . .
C18 C17 C10 119.0(7) . .
C21 C17 C10 123.7(6) . .
N3 C18 C17 124.4(6) . .
N3 C18 H18 117.8 . .
C17 C18 H18 117.8 . .
N3 C19 C20 123.5(7) . .
N3 C19 H19 118.3 . .
C20 C19 H19 118.3 . .
C19 C20 C21 119.1(5) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C20 C21 C17 119.0(4) . .
C20 C21 H21 120.5 . .
C17 C21 H21 120.5 . .
C19 N3 C18 116.6(7) . .
C18' C17' C21' 114.2(18) . .
C18' C17' C10 121.3(17) . .
C21' C17' C10 124.4(16) . .
N3' C18' C17' 130(2) . .
N3' C18' H18' 115.2 . .
C17' C18' H18' 115.2 . .
N3' C19' C20' 128(4) . .
N3' C19' H19' 115.9 . .
C20' C19' H19' 115.9 . .
C19' C20' C21' 115(3) . .
C19' C20' H20' 122.3 . .
C21' C20' H20' 122.3 . .
C17' C21' C20' 121.8(18) . .
C17' C21' H21' 119.1 . .
C20' C21' H21' 119.1 . .
C18' N3' C19' 111(3) . .
C4 N1 C1 106.91(19) . .
C4 N1 H1A 128(4) . .
C1 N1 H1A 125(4) . .
C9 N2 C6 108.3(2) . .
C9 N2 H2A 123(3) . .
C6 N2 H2A 128(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.370(3) .
C1 C10 1.396(3) 7_557
C1 C2 1.437(3) .
C2 C3 1.335(4) .
C2 H2 0.9300 .
C3 C4 1.432(4) .
C3 H3 0.9300 .
C4 N1 1.366(3) .
C4 C5 1.395(3) .
C5 C6 1.390(3) .
C5 C11 1.498(3) .
C6 N2 1.369(3) .
C6 C7 1.422(4) .
C7 C8 1.342(4) .
C7 H7 0.9300 .
C8 C9 1.432(3) .
C8 H8 0.9300 .
C9 N2 1.366(3) .
C9 C10 1.392(3) .
C10 C1 1.396(3) 7_557
C10 C17 1.488(5) .
C10 C17' 1.488(17) .
C11 C16 1.375(4) .
C11 C12 1.380(4) .
C12 F1 1.335(3) .
C12 C13 1.371(4) .
C13 F2 1.333(4) .
C13 C14 1.372(5) .
C14 F3 1.342(3) .
C14 C15 1.357(5) .
C15 F4 1.333(3) .
C15 C16 1.370(4) .
C16 F5 1.336(3) .
C17 C18 1.375(9) .
C17 C21 1.380(9) .
C18 N3 1.334(5) .
C18 H18 0.9300 .
C19 N3 1.329(8) .
C19 C20 1.361(8) .
C19 H19 0.9300 .
C20 C21 1.374(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C17' C18' 1.354(18) .
C17' C21' 1.355(18) .
C18' N3' 1.320(16) .
C18' H18' 0.9300 .
C19' N3' 1.323(17) .
C19' C20' 1.35(2) .
C19' H19' 0.9300 .
C20' C21' 1.358(17) .
C20' H20' 0.9300 .
C21' H21' 0.9300 .
N1 H1A 0.86(2) .
N2 H2A 0.860(19) .
O1 O1 1.04(4) 2_657
O3 O3 0.97(3) 2_657
O4 O4 1.10(3) 2_657
O5 O5 0.89(3) 2_657
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 F3 0.93 2.52 3.446(3) 174.3 5_657
C19 H19 F4 0.93 2.61 3.474(8) 154.1 4_566
C18' H18' F4 0.93 2.51 3.12(2) 123.7 4_556
N2 H2A N1 0.860(19) 2.48(4) 2.969(3) 117(3) .
N2 H2A N1 0.860(19) 2.27(4) 2.838(3) 124(3) 7_557
N1 H1A N2 0.86(2) 2.48(6) 2.969(3) 117(5) .
N1 H1A N2 0.86(2) 2.29(5) 2.838(3) 122(5) 7_557
C3 H3 F3 0.93 2.52 3.446(3) 174.3 5_657
C19 H19 F4 0.93 2.61 3.474(8) 154.1 4_566
C18' H18' F4 0.93 2.51 3.12(2) 123.7 4_556
N2 H2A N1 0.860(19) 2.48(4) 2.969(3) 117(3) .
N2 H2A N1 0.860(19) 2.27(4) 2.838(3) 124(3) 7_557
N1 H1A N2 0.86(2) 2.48(6) 2.969(3) 117(5) .
N1 H1A N2 0.86(2) 2.29(5) 2.838(3) 122(5) 7_557
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_4
N1 C1 C2 C3 0.6(3) . .
C10 C1 C2 C3 -177.1(3) 7_557 .
C1 C2 C3 C4 0.4(3) . .
C2 C3 C4 N1 -1.2(3) . .
C2 C3 C4 C5 177.6(3) . .
N1 C4 C5 C6 -0.4(4) . .
C3 C4 C5 C6 -179.0(3) . .
N1 C4 C5 C11 176.2(2) . .
C3 C4 C5 C11 -2.4(4) . .
C4 C5 C6 N2 1.5(5) . .
C11 C5 C6 N2 -175.1(2) . .
C4 C5 C6 C7 -178.4(3) . .
C11 C5 C6 C7 5.0(4) . .
N2 C6 C7 C8 -0.9(3) . .
C5 C6 C7 C8 179.0(3) . .
C6 C7 C8 C9 0.5(3) . .
C7 C8 C9 N2 0.1(3) . .
C7 C8 C9 C10 -179.8(3) . .
N2 C9 C10 C1 3.3(4) . 7_557
C8 C9 C10 C1 -176.9(3) . 7_557
N2 C9 C10 C17 -172.4(3) . .
C8 C9 C10 C17 7.4(5) . .
N2 C9 C10 C17' -170.7(12) . .
C8 C9 C10 C17' 9.1(12) . .
C6 C5 C11 C16 -85.8(3) . .
C4 C5 C11 C16 97.2(3) . .
C6 C5 C11 C12 93.7(3) . .
C4 C5 C11 C12 -83.3(3) . .
C16 C11 C12 F1 179.2(2) . .
C5 C11 C12 F1 -0.3(4) . .
C16 C11 C12 C13 -0.5(4) . .
C5 C11 C12 C13 179.9(2) . .
F1 C12 C13 F2 1.7(4) . .
C11 C12 C13 F2 -178.6(3) . .
F1 C12 C13 C14 -177.6(3) . .
C11 C12 C13 C14 2.1(4) . .
F2 C13 C14 F3 -1.1(4) . .
C12 C13 C14 F3 178.2(2) . .
F2 C13 C14 C15 178.3(3) . .
C12 C13 C14 C15 -2.3(5) . .
F3 C14 C15 F4 0.7(4) . .
C13 C14 C15 F4 -178.7(3) . .
F3 C14 C15 C16 -179.6(2) . .
C13 C14 C15 C16 1.0(5) . .
F4 C15 C16 F5 0.3(4) . .
C14 C15 C16 F5 -179.4(3) . .
F4 C15 C16 C11 -179.7(3) . .
C14 C15 C16 C11 0.7(4) . .
C12 C11 C16 F5 179.1(2) . .
C5 C11 C16 F5 -1.3(4) . .
C12 C11 C16 C15 -0.9(4) . .
C5 C11 C16 C15 178.6(2) . .
C9 C10 C17 C18 61.9(8) . .
C1 C10 C17 C18 -114.1(9) 7_557 .
C9 C10 C17 C21 -119.5(9) . .
C1 C10 C17 C21 64.4(8) 7_557 .
C21 C17 C18 N3 -0.9(12) . .
C10 C17 C18 N3 177.7(6) . .
N3 C19 C20 C21 -1.4(10) . .
C19 C20 C21 C17 0.3(9) . .
C18 C17 C21 C20 0.7(11) . .
C10 C17 C21 C20 -177.9(6) . .
C20 C19 N3 C18 1.2(11) . .
C17 C18 N3 C19 0.0(10) . .
C9 C10 C17' C18' 104(6) . .
C1 C10 C17' C18' -70(7) 7_557 .
C9 C10 C17' C21' -75(7) . .
C1 C10 C17' C21' 111(6) 7_557 .
C21' C17' C18' N3' 1(9) . .
C10 C17' C18' N3' -178(4) . .
N3' C19' C20' C21' 8(7) . .
C18' C17' C21' C20' 2(8) . .
C10 C17' C21' C20' -180(4) . .
C19' C20' C21' C17' -5(6) . .
C17' C18' N3' C19' 1(7) . .
C20' C19' N3' C18' -6(7) . .
C5 C4 N1 C1 -177.2(3) . .
C3 C4 N1 C1 1.6(3) . .
C10 C1 N1 C4 176.4(2) 7_557 .
C2 C1 N1 C4 -1.3(3) . .
C10 C9 N2 C6 179.2(2) . .
C8 C9 N2 C6 -0.6(3) . .
C5 C6 N2 C9 -179.0(3) . .
C7 C6 N2 C9 0.9(3) . .
