#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/60/7106043.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_7106043
loop_
_publ_author_name
'Roger Soler'
'Jordi Salabert'
'Rosa Maria Sebastian'
'Adelina Vallribera'
'Neus Roma'
'Susagna Ricart'
'Elies Molins'
_publ_section_title
;
 Highly Hydrophobic Polyfluorinated Azo Dyes Grafted on Surfaces
;
_journal_name_full               Chem.Commun.
_journal_page_first              2889
_journal_paper_doi               10.1039/c0cc04695g
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C35 H25 F34 N3'
_chemical_formula_sum            'C36 H25 F34 N3'
_chemical_formula_weight         1145.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-07-21T19:35:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                114.98(3)
_cell_angle_beta                 96.59(2)
_cell_angle_gamma                97.04(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4735(13)
_cell_length_b                   19.729(6)
_cell_length_c                   20.221(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      10.8
_cell_measurement_wavelength     0.71073
_cell_volume                     2283.2(15)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.029165
_diffrn_orient_matrix_UB_12      -0.00839
_diffrn_orient_matrix_UB_13      0.043749
_diffrn_orient_matrix_UB_21      -0.007832
_diffrn_orient_matrix_UB_22      0.054992
_diffrn_orient_matrix_UB_23      0.027665
_diffrn_orient_matrix_UB_31      -0.155486
_diffrn_orient_matrix_UB_32      -0.012221
_diffrn_orient_matrix_UB_33      -0.020075
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10474
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.16
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10474
_refine_ls_number_restraints     1014
_refine_ls_restrained_S_all      1.28
_refine_ls_R_factor_all          0.3379
_refine_ls_R_factor_gt           0.1962
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5129
_refine_ls_wR_factor_ref         0.5806
_reflns_number_gt                1985
_reflns_number_total             10474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04695G.TXT
_cod_data_source_block           uab2
_cod_original_cell_volume        2283.1(13)
_cod_database_code               7106043
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2341(17) 0.7504(6) 0.2359(7) 0.123(3) Uani 1 1 d U . .
N2 N 0.0653(18) 0.7223(7) 0.2389(6) 0.126(3) Uani 1 1 d U . .
N3 N -0.557(2) 0.6432(10) -0.0166(9) 0.215(7) Uani 1 1 d DU . .
C1 C 0.4924(17) 0.8418(7) 0.3365(6) 0.106(2) Uani 1 1 d U . .
C2 C 0.381(2) 0.7678(7) 0.3021(7) 0.115(3) Uani 1 1 d U . .
C3 C 0.4412(18) 0.7154(7) 0.3249(7) 0.110(3) Uani 1 1 d U . .
C4 C 0.6130(18) 0.7434(7) 0.3879(7) 0.112(3) Uani 1 1 d U . .
H4 H 0.6502 0.7078 0.4037 0.134 Uiso 1 1 calc R . .
C5 C 0.7274(18) 0.8163(7) 0.4272(6) 0.110(3) Uani 1 1 d DU . .
C6 C 0.6616(18) 0.8683(7) 0.4008(7) 0.115(3) Uani 1 1 d U . .
H6 H 0.727 0.9193 0.4248 0.137 Uiso 1 1 calc R . .
C11 C 0.4488(19) 0.9021(6) 0.3179(7) 0.114(3) Uani 1 1 d DU . .
C12 C 0.583(2) 0.9148(7) 0.2627(7) 0.120(3) Uani 1 1 d DU . .
C13 C 0.557(3) 0.9719(9) 0.2342(8) 0.154(4) Uani 1 1 d DU . .
C14 C 0.714(3) 0.9956(8) 0.2033(11) 0.183(5) Uani 1 1 d DU . .
C15 C 0.696(3) 1.0407(12) 0.1623(10) 0.183(5) Uani 1 1 d DU . .
C16 C 0.843(3) 1.0777(11) 0.1453(12) 0.206(7) Uani 1 1 d DU . .
C17 C 0.799(5) 1.100(2) 0.0858(14) 0.424(4) Uiso 1 1 d DU . .
C18 C 0.974(4) 1.1577(14) 0.0790(11) 0.424(4) Uiso 1 1 d DU . .
C21 C -0.096(2) 0.7086(8) 0.1727(7) 0.127(4) Uani 1 1 d U . .
C22 C -0.064(3) 0.7261(10) 0.1225(9) 0.170(7) Uani 1 1 d U . .
H22 H 0.0707 0.7517 0.1259 0.204 Uiso 1 1 calc R . .
C23 C -0.213(3) 0.7103(11) 0.0628(9) 0.174(7) Uani 1 1 d U . .
H23 H -0.1849 0.7326 0.0316 0.209 Uiso 1 1 calc R . .
C24 C -0.401(2) 0.6634(9) 0.0467(9) 0.141(5) Uani 1 1 d U . .
C25 C -0.427(3) 0.6472(12) 0.1046(11) 0.200(9) Uani 1 1 d U . .
H25 H -0.5548 0.6159 0.0981 0.24 Uiso 1 1 calc R . .
C26 C -0.292(2) 0.6700(10) 0.1721(9) 0.167(6) Uani 1 1 d U . .
H26 H -0.3278 0.6609 0.2112 0.2 Uiso 1 1 calc R . .
C27 C -0.516(4) 0.6685(15) -0.0813(12) 0.277(14) Uani 1 1 d DU . .
H27A H -0.6474 0.661 -0.114 0.333 Uiso 1 1 calc R . .
H27B H -0.4459 0.7214 -0.0605 0.333 Uiso 1 1 calc R . .
C28 C -0.373(6) 0.615(2) -0.1220(16) 0.41(2) Uani 1 1 d DU . .
H28A H -0.3461 0.6231 -0.1643 0.611 Uiso 1 1 calc R . .
H28B H -0.4411 0.5634 -0.1383 0.611 Uiso 1 1 calc R . .
H28C H -0.2411 0.6258 -0.0892 0.611 Uiso 1 1 calc R . .
C29 C -0.774(4) 0.6144(16) -0.0153(16) 0.367(18) Uani 1 1 d DU . .
H29A H -0.8726 0.6337 -0.0399 0.441 Uiso 1 1 calc R . .
H29B H -0.7951 0.6309 0.0355 0.441 Uiso 1 1 calc R . .
C30 C -0.813(5) 0.5262(16) -0.0564(19) 0.47(3) Uani 1 1 d DU . .
H30A H -0.9501 0.5057 -0.0516 0.704 Uiso 1 1 calc R . .
H30B H -0.706 0.5081 -0.035 0.704 Uiso 1 1 calc R . .
H30C H -0.8083 0.5104 -0.108 0.704 Uiso 1 1 calc R . .
C31 C 0.3492(17) 0.6328(7) 0.2953(6) 0.110(3) Uani 1 1 d DU . .
C32 C 0.204(2) 0.6052(7) 0.3291(7) 0.116(3) Uani 1 1 d DU . .
C33 C 0.085(2) 0.5267(8) 0.3061(8) 0.143(3) Uani 1 1 d DU . .
C34 C -0.020(3) 0.4960(9) 0.3453(10) 0.163(4) Uani 1 1 d DU . .
C35 C -0.158(3) 0.4260(11) 0.3268(10) 0.183(5) Uani 1 1 d DU . .
C36 C -0.252(2) 0.3914(9) 0.3599(12) 0.189(5) Uani 1 1 d DU . .
C37 C -0.367(5) 0.3231(18) 0.3342(15) 0.424(4) Uiso 1 1 d DU . .
C38 C -0.464(4) 0.2997(13) 0.3826(13) 0.424(4) Uiso 1 1 d DU . .
C50 C 0.898(2) 0.8435(7) 0.4919(7) 0.127(4) Uani 1 1 d DU . .
C51 C 1.1060(19) 0.8712(10) 0.4714(9) 0.181(6) Uani 1 1 d DU . .
H51A H 1.2194 0.8899 0.5134 0.272 Uiso 1 1 calc R . .
H51B H 1.0867 0.9114 0.4576 0.272 Uiso 1 1 calc R . .
H51C H 1.1403 0.8296 0.4304 0.272 Uiso 1 1 calc R . .
C52 C 0.846(3) 0.9057(10) 0.5604(7) 0.206(8) Uani 1 1 d DU . .
H52A H 0.9644 0.9234 0.6008 0.309 Uiso 1 1 calc R . .
H52B H 0.7237 0.8857 0.5738 0.309 Uiso 1 1 calc R . .
H52C H 0.8186 0.9472 0.5501 0.309 Uiso 1 1 calc R . .
C53 C 0.932(2) 0.7791(8) 0.5127(8) 0.161(5) Uani 1 1 d DU . .
H53A H 1.0473 0.7973 0.5539 0.241 Uiso 1 1 calc R . .
H53B H 0.9635 0.7376 0.4711 0.241 Uiso 1 1 calc R . .
H53C H 0.8052 0.762 0.5263 0.241 Uiso 1 1 calc R . .
F1 F 0.2414(12) 0.8950(4) 0.2891(4) 0.138(2) Uani 1 1 d DU . .
F2 F 0.4969(13) 0.9712(4) 0.3801(4) 0.158(3) Uani 1 1 d DU . .
F3 F 0.5521(13) 0.8476(4) 0.2032(4) 0.155(3) Uani 1 1 d DU . .
F4 F 0.7885(13) 0.9319(5) 0.2962(5) 0.172(3) Uani 1 1 d DU . .
F5 F 0.3768(16) 0.9428(7) 0.1826(7) 0.244(5) Uani 1 1 d DU . .
F6 F 0.517(3) 1.0333(6) 0.2900(6) 0.270(7) Uani 1 1 d DU . .
F7 F 0.794(2) 0.9380(7) 0.1580(7) 0.249(6) Uani 1 1 d DU . .
F8 F 0.8872(19) 1.0445(8) 0.2570(7) 0.259(6) Uani 1 1 d DU . .
F9 F 0.605(3) 0.9897(9) 0.0916(8) 0.330(8) Uani 1 1 d DU . .
F10 F 0.562(2) 1.0872(7) 0.1879(7) 0.232(5) Uani 1 1 d DU . .
F11 F 1.002(2) 1.0395(9) 0.1211(9) 0.283(7) Uani 1 1 d DU . .
F12 F 0.945(4) 1.1422(12) 0.2103(15) 0.498(19) Uani 1 1 d DU . .
F13 F 0.783(4) 1.0473(14) 0.0152(14) 0.424(4) Uiso 1 1 d DU . .
F14 F 0.629(4) 1.1343(13) 0.0885(13) 0.424(4) Uiso 1 1 d DU . .
F15 F 1.000(3) 1.2248(10) 0.1380(11) 0.424(4) Uiso 1 1 d DU . .
F16 F 0.912(3) 1.1697(13) 0.0196(11) 0.424(4) Uiso 1 1 d DU . .
F17 F 1.156(3) 1.1339(12) 0.0735(12) 0.424(4) Uiso 1 1 d DU . .
F18 F 0.2627(10) 0.6047(4) 0.2203(4) 0.121(2) Uani 1 1 d DU . .
F19 F 0.5146(10) 0.5916(4) 0.2914(4) 0.128(2) Uani 1 1 d DU . .
F20 F 0.0393(13) 0.6435(5) 0.3338(5) 0.170(3) Uani 1 1 d DU . .
F21 F 0.2987(13) 0.6320(5) 0.4028(5) 0.174(3) Uani 1 1 d DU . .
F22 F -0.0633(19) 0.5115(7) 0.2413(7) 0.262(6) Uani 1 1 d DU . .
F23 F 0.2146(17) 0.4813(5) 0.2711(9) 0.269(7) Uani 1 1 d DU . .
F24 F -0.1113(14) 0.5519(5) 0.3925(6) 0.170(3) Uani 1 1 d DU . .
F25 F 0.134(2) 0.4876(9) 0.3988(8) 0.267(6) Uani 1 1 d DU . .
F26 F -0.333(2) 0.4388(11) 0.2852(9) 0.334(8) Uani 1 1 d DU . .
F27 F -0.0651(19) 0.3786(6) 0.2691(9) 0.258(6) Uani 1 1 d DU . .
F28 F -0.340(2) 0.4473(7) 0.4139(9) 0.258(6) Uani 1 1 d DU . .
F29 F -0.076(3) 0.3868(17) 0.4055(14) 0.435(14) Uani 1 1 d DU . .
F30 F -0.474(4) 0.2825(14) 0.2588(14) 0.424(4) Uiso 1 1 d DU . .
F31 F -0.196(4) 0.2802(15) 0.3276(15) 0.424(4) Uiso 1 1 d DU . .
F32 F -0.553(3) 0.2237(10) 0.3537(12) 0.424(4) Uiso 1 1 d DU . .
F33 F -0.623(3) 0.3347(12) 0.4154(13) 0.424(4) Uiso 1 1 d DU . .
F34 F -0.328(3) 0.3100(13) 0.4472(11) 0.424(4) Uiso 1 1 d DU . .
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 0 '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'
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
N2 N1 C2 109.8(13) . . ?
N1 N2 C21 110.9(12) . . ?
C24 N3 C29 118.0(19) . . ?
C24 N3 C27 122.3(15) . . ?
C29 N3 C27 118.1(18) . . ?
C2 C1 C11 125.6(12) . . ?
C2 C1 C6 121.9(12) . . ?
C11 C1 C6 112.4(11) . . ?
C3 C2 C1 119.7(13) . . ?
C3 C2 N1 125.5(12) . . ?
C1 C2 N1 113.9(12) . . ?
C2 C3 C4 116.8(12) . . ?
C2 C3 C31 129.1(12) . . ?
C4 C3 C31 114.1(11) . . ?
C5 C4 C3 127.6(12) . . ?
C4 C5 C6 113.6(11) . . ?
C4 C5 C50 126.5(11) . . ?
C6 C5 C50 119.9(10) . . ?
C5 C6 C1 120.3(12) . . ?
F1 C11 F2 105.0(9) . . ?
F1 C11 C1 114.5(10) . . ?
F2 C11 C1 110.8(10) . . ?
F1 C11 C12 106.6(10) . . ?
F2 C11 C12 104.0(10) . . ?
C1 C11 C12 115.0(10) . . ?
F3 C12 F4 107.9(10) . . ?
F3 C12 C13 106.3(11) . . ?
F4 C12 C13 105.8(12) . . ?
F3 C12 C11 106.1(10) . . ?
F4 C12 C11 106.3(10) . . ?
C13 C12 C11 123.7(12) . . ?
F6 C13 F5 105.6(13) . . ?
F6 C13 C14 108.6(14) . . ?
F5 C13 C14 107.7(15) . . ?
F6 C13 C12 107.0(12) . . ?
F5 C13 C12 106.2(12) . . ?
C14 C13 C12 120.7(16) . . ?
F7 C14 C13 112.5(14) . . ?
F7 C14 F8 104.7(13) . . ?
C13 C14 F8 112.0(17) . . ?
F7 C14 C15 101.9(17) . . ?
C13 C14 C15 126.3(18) . . ?
F8 C14 C15 96.5(13) . . ?
C16 C15 F10 106(2) . . ?
C16 C15 F9 96.7(18) . . ?
F10 C15 F9 107.0(14) . . ?
C16 C15 C14 130(2) . . ?
F10 C15 C14 109.7(17) . . ?
F9 C15 C14 105.2(19) . . ?
C15 C16 F11 114.4(18) . . ?
C15 C16 F12 108(2) . . ?
F11 C16 F12 104.0(14) . . ?
C15 C16 C17 122(2) . . ?
F11 C16 C17 98(2) . . ?
F12 C16 C17 109(3) . . ?
F13 C17 F14 107.2(16) . . ?
F13 C17 C16 119(3) . . ?
F14 C17 C16 114(3) . . ?
F13 C17 C18 94(2) . . ?
F14 C17 C18 101(3) . . ?
C16 C17 C18 118(2) . . ?
F17 C18 F15 109.7(18) . . ?
F17 C18 F16 108.8(18) . . ?
F15 C18 F16 106.3(17) . . ?
F17 C18 C17 111.7(16) . . ?
F15 C18 C17 109.2(16) . . ?
F16 C18 C17 111.0(17) . . ?
C22 C21 C26 122.2(16) . . ?
C22 C21 N2 125.9(15) . . ?
C26 C21 N2 111.8(14) . . ?
C21 C22 C23 123.6(17) . . ?
C24 C23 C22 122.6(17) . . ?
C23 C24 C25 109.7(16) . . ?
C23 C24 N3 124.1(17) . . ?
C25 C24 N3 125.7(17) . . ?
C24 C25 C26 130.2(18) . . ?
C25 C26 C21 110.3(16) . . ?
C28 C27 N3 102.4(17) . . ?
N3 C29 C30 108(2) . . ?
F18 C31 C32 108.4(10) . . ?
F18 C31 F19 100.9(8) . . ?
C32 C31 F19 105.0(10) . . ?
F18 C31 C3 108.6(10) . . ?
C32 C31 C3 122.4(11) . . ?
F19 C31 C3 109.3(9) . . ?
F20 C32 F21 102.8(10) . . ?
F20 C32 C31 107.0(10) . . ?
F21 C32 C31 106.7(11) . . ?
F20 C32 C33 100.3(10) . . ?
F21 C32 C33 106.2(11) . . ?
C31 C32 C33 130.6(13) . . ?
F23 C33 C34 109.6(14) . . ?
F23 C33 F22 96.7(11) . . ?
C34 C33 F22 106.2(12) . . ?
F23 C33 C32 104.2(11) . . ?
C34 C33 C32 130.8(15) . . ?
F22 C33 C32 104.2(12) . . ?
F24 C34 C33 106.9(13) . . ?
F24 C34 C35 105.7(14) . . ?
C33 C34 C35 135.0(18) . . ?
F24 C34 F25 100.3(12) . . ?
C33 C34 F25 109.4(15) . . ?
C35 C34 F25 94.2(13) . . ?
C36 C35 F27 113.8(18) . . ?
C36 C35 C34 139(2) . . ?
F27 C35 C34 97.8(14) . . ?
C36 C35 F26 102.4(16) . . ?
F27 C35 F26 100.9(13) . . ?
C34 C35 F26 96.3(15) . . ?
C35 C36 C37 131(3) . . ?
C35 C36 F28 105.4(15) . . ?
C37 C36 F28 112.5(19) . . ?
C35 C36 F29 100.5(15) . . ?
C37 C36 F29 101(2) . . ?
F28 C36 F29 100.7(13) . . ?
C36 C37 C38 120(2) . . ?
C36 C37 F30 122(4) . . ?
C38 C37 F30 113(3) . . ?
C36 C37 F31 99(3) . . ?
C38 C37 F31 97(2) . . ?
F30 C37 F31 97.0(13) . . ?
F32 C38 F33 102.0(16) . . ?
F32 C38 F34 101.3(15) . . ?
F33 C38 F34 98.7(15) . . ?
F32 C38 C37 116.3(16) . . ?
F33 C38 C37 119.8(16) . . ?
F34 C38 C37 115.7(15) . . ?
C5 C50 C52 112.2(9) . . ?
C5 C50 C53 110.6(10) . . ?
C52 C50 C53 105.6(13) . . ?
C5 C50 C51 108.3(10) . . ?
C52 C50 C51 111.6(14) . . ?
C53 C50 C51 108.6(12) . . ?
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
N1 N2 1.183(12) . ?
N1 C2 1.435(15) . ?
N2 C21 1.504(16) . ?
N3 C24 1.409(18) . ?
N3 C29 1.46(3) . ?
N3 C27 1.62(3) . ?
C1 C2 1.379(15) . ?
C1 C11 1.439(15) . ?
C1 C6 1.457(15) . ?
C2 C3 1.374(16) . ?
C3 C4 1.447(15) . ?
C3 C31 1.493(16) . ?
C4 C5 1.374(14) . ?
C5 C6 1.427(15) . ?
C5 C50 1.468(15) . ?
C11 F1 1.366(10) . ?
C11 F2 1.377(10) . ?
C11 C12 1.571(18) . ?
C12 F3 1.333(10) . ?
C12 F4 1.355(10) . ?
C12 C13 1.484(19) . ?
C13 F6 1.340(12) . ?
C13 F5 1.353(12) . ?
C13 C14 1.39(2) . ?
C14 F7 1.330(13) . ?
C14 F8 1.390(13) . ?
C14 C15 1.46(3) . ?
C15 C16 1.30(3) . ?
C15 F10 1.328(13) . ?
C15 F9 1.359(13) . ?
C16 F11 1.364(14) . ?
C16 F12 1.401(14) . ?
C16 C17 1.45(3) . ?
C17 F13 1.345(15) . ?
C17 F14 1.359(15) . ?
C17 C18 1.57(5) . ?
C18 F17 1.319(15) . ?
C18 F15 1.330(16) . ?
C18 F16 1.343(16) . ?
C21 C22 1.233(18) . ?
C21 C26 1.393(18) . ?
C22 C23 1.351(19) . ?
C23 C24 1.352(19) . ?
C24 C25 1.36(2) . ?
C25 C26 1.39(2) . ?
C27 C28 1.524(18) . ?
C29 C30 1.550(18) . ?
C31 F18 1.393(10) . ?
C31 C32 1.408(16) . ?
C31 F19 1.411(10) . ?
C32 F20 1.372(10) . ?
C32 F21 1.385(11) . ?
C32 C33 1.491(18) . ?
C33 F23 1.336(12) . ?
C33 C34 1.37(2) . ?
C33 F22 1.428(12) . ?
C34 F24 1.369(13) . ?
C34 C35 1.42(2) . ?
C34 F25 1.461(13) . ?
C35 C36 1.29(2) . ?
C35 F27 1.404(13) . ?
C35 F26 1.447(13) . ?
C36 C37 1.31(4) . ?
C36 F28 1.415(14) . ?
C36 F29 1.421(14) . ?
C37 C38 1.42(4) . ?
C37 F30 1.427(16) . ?
C37 F31 1.456(15) . ?
C38 F32 1.376(16) . ?
C38 F33 1.389(16) . ?
C38 F34 1.407(16) . ?
C50 C52 1.519(13) . ?
C50 C53 1.529(13) . ?
C50 C51 1.557(13) . ?
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
C2 N1 N2 C21 175.9(10) . . . . ?
C11 C1 C2 C3 179.3(12) . . . . ?
C6 C1 C2 C3 -5.2(18) . . . . ?
C11 C1 C2 N1 9.8(18) . . . . ?
C6 C1 C2 N1 -174.7(10) . . . . ?
N2 N1 C2 C3 62.5(17) . . . . ?
N2 N1 C2 C1 -128.7(12) . . . . ?
C1 C2 C3 C4 3.7(17) . . . . ?
N1 C2 C3 C4 171.9(11) . . . . ?
C1 C2 C3 C31 -178.5(11) . . . . ?
N1 C2 C3 C31 -10(2) . . . . ?
C2 C3 C4 C5 -1.5(18) . . . . ?
C31 C3 C4 C5 -179.6(11) . . . . ?
C3 C4 C5 C6 0.6(18) . . . . ?
C3 C4 C5 C50 178.7(11) . . . . ?
C4 C5 C6 C1 -1.9(16) . . . . ?
C50 C5 C6 C1 179.9(10) . . . . ?
C2 C1 C6 C5 4.3(17) . . . . ?
C11 C1 C6 C5 -179.7(11) . . . . ?
C2 C1 C11 F1 28.9(17) . . . . ?
C6 C1 C11 F1 -146.9(10) . . . . ?
C2 C1 C11 F2 147.4(11) . . . . ?
C6 C1 C11 F2 -28.4(14) . . . . ?
C2 C1 C11 C12 -95.1(14) . . . . ?
C6 C1 C11 C12 89.1(11) . . . . ?
F1 C11 C12 F3 -73.4(11) . . . . ?
F2 C11 C12 F3 176.0(9) . . . . ?
C1 C11 C12 F3 54.7(13) . . . . ?
F1 C11 C12 F4 172.0(9) . . . . ?
F2 C11 C12 F4 61.4(12) . . . . ?
C1 C11 C12 F4 -59.9(12) . . . . ?
F1 C11 C12 C13 49.5(14) . . . . ?
F2 C11 C12 C13 -61.1(14) . . . . ?
C1 C11 C12 C13 177.6(11) . . . . ?
F3 C12 C13 F6 159.8(12) . . . . ?
F4 C12 C13 F6 -85.7(15) . . . . ?
C11 C12 C13 F6 37.0(17) . . . . ?
F3 C12 C13 F5 47.4(15) . . . . ?
F4 C12 C13 F5 161.9(11) . . . . ?
C11 C12 C13 F5 -75.4(14) . . . . ?
F3 C12 C13 C14 -75.4(17) . . . . ?
F4 C12 C13 C14 39.1(17) . . . . ?
C11 C12 C13 C14 161.8(13) . . . . ?
F6 C13 C14 F7 167.3(14) . . . . ?
F5 C13 C14 F7 -78.8(19) . . . . ?
C12 C13 C14 F7 43(2) . . . . ?
F6 C13 C14 F8 50(2) . . . . ?
F5 C13 C14 F8 163.6(13) . . . . ?
C12 C13 C14 F8 -74.4(18) . . . . ?
F6 C13 C14 C15 -67(2) . . . . ?
F5 C13 C14 C15 47(2) . . . . ?
C12 C13 C14 C15 168.8(14) . . . . ?
F7 C14 C15 C16 -66(2) . . . . ?
C13 C14 C15 C16 164.1(19) . . . . ?
F8 C14 C15 C16 41(2) . . . . ?
F7 C14 C15 F10 161.2(14) . . . . ?
C13 C14 C15 F10 31(2) . . . . ?
F8 C14 C15 F10 -92.3(17) . . . . ?
F7 C14 C15 F9 46.4(19) . . . . ?
C13 C14 C15 F9 -83(2) . . . . ?
F8 C14 C15 F9 153.0(14) . . . . ?
F10 C15 C16 F11 177.0(16) . . . . ?
F9 C15 C16 F11 -73(2) . . . . ?
C14 C15 C16 F11 43(3) . . . . ?
F10 C15 C16 F12 62(2) . . . . ?
F9 C15 C16 F12 171.8(18) . . . . ?
C14 C15 C16 F12 -72(3) . . . . ?
F10 C15 C16 C17 -65(3) . . . . ?
F9 C15 C16 C17 44(3) . . . . ?
C14 C15 C16 C17 161(2) . . . . ?
C15 C16 C17 F13 -80(3) . . . . ?
F11 C16 C17 F13 46(3) . . . . ?
F12 C16 C17 F13 154(3) . . . . ?
C15 C16 C17 F14 49(4) . . . . ?
F11 C16 C17 F14 174(2) . . . . ?
F12 C16 C17 F14 -78(3) . . . . ?
C15 C16 C17 C18 168.1(18) . . . . ?
F11 C16 C17 C18 -67(2) . . . . ?
F12 C16 C17 C18 41(3) . . . . ?
F13 C17 C18 F17 -70(2) . . . . ?
F14 C17 C18 F17 -178.4(18) . . . . ?
C16 C17 C18 F17 56(2) . . . . ?
F13 C17 C18 F15 168.4(18) . . . . ?
F14 C17 C18 F15 60.0(19) . . . . ?
C16 C17 C18 F15 -66(2) . . . . ?
F13 C17 C18 F16 51.6(19) . . . . ?
F14 C17 C18 F16 -56.8(19) . . . . ?
C16 C17 C18 F16 177(2) . . . . ?
N1 N2 C21 C22 -2(2) . . . . ?
N1 N2 C21 C26 175.3(14) . . . . ?
C26 C21 C22 C23 0(3) . . . . ?
N2 C21 C22 C23 177.8(16) . . . . ?
C21 C22 C23 C24 -11(3) . . . . ?
C22 C23 C24 C25 10(3) . . . . ?
C22 C23 C24 N3 -177.3(18) . . . . ?
C29 N3 C24 C23 -160(2) . . . . ?
C27 N3 C24 C23 6(3) . . . . ?
C29 N3 C24 C25 11(3) . . . . ?
C27 N3 C24 C25 177(2) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
N3 C24 C25 C26 -174(2) . . . . ?
C24 C25 C26 C21 -7(3) . . . . ?
C22 C21 C26 C25 8(3) . . . . ?
N2 C21 C26 C25 -170.2(15) . . . . ?
C24 N3 C27 C28 75(3) . . . . ?
C29 N3 C27 C28 -119(3) . . . . ?
C24 N3 C29 C30 -98(2) . . . . ?
C27 N3 C29 C30 96(3) . . . . ?
C2 C3 C31 F18 28.9(17) . . . . ?
C4 C3 C31 F18 -153.3(9) . . . . ?
C2 C3 C31 C32 -98.6(16) . . . . ?
C4 C3 C31 C32 79.2(14) . . . . ?
C2 C3 C31 F19 138.1(13) . . . . ?
C4 C3 C31 F19 -44.1(13) . . . . ?
F18 C31 C32 F20 -72.5(12) . . . . ?
F19 C31 C32 F20 -179.7(8) . . . . ?
C3 C31 C32 F20 55.1(14) . . . . ?
F18 C31 C32 F21 178.0(8) . . . . ?
F19 C31 C32 F21 70.8(11) . . . . ?
C3 C31 C32 F21 -54.4(14) . . . . ?
F18 C31 C32 C33 48.1(16) . . . . ?
F19 C31 C32 C33 -59.1(16) . . . . ?
C3 C31 C32 C33 175.7(12) . . . . ?
F20 C32 C33 F23 155.0(11) . . . . ?
F21 C32 C33 F23 -98.3(14) . . . . ?
C31 C32 C33 F23 31.8(19) . . . . ?
F20 C32 C33 C34 -72.5(18) . . . . ?
F21 C32 C33 C34 34.2(19) . . . . ?
C31 C32 C33 C34 164.3(14) . . . . ?
F20 C32 C33 F22 54.2(13) . . . . ?
F21 C32 C33 F22 160.9(10) . . . . ?
C31 C32 C33 F22 -69.0(16) . . . . ?
F23 C33 C34 F24 166.6(12) . . . . ?
F22 C33 C34 F24 -89.9(15) . . . . ?
C32 C33 C34 F24 36(2) . . . . ?
F23 C33 C34 C35 -59(2) . . . . ?
F22 C33 C34 C35 45(2) . . . . ?
C32 C33 C34 C35 170.8(15) . . . . ?
F23 C33 C34 F25 58.9(17) . . . . ?
F22 C33 C34 F25 162.3(12) . . . . ?
C32 C33 C34 F25 -71.7(19) . . . . ?
F24 C34 C35 C36 -50(3) . . . . ?
C33 C34 C35 C36 175(2) . . . . ?
F25 C34 C35 C36 52(3) . . . . ?
F24 C34 C35 F27 169.2(12) . . . . ?
C33 C34 C35 F27 34(2) . . . . ?
F25 C34 C35 F27 -88.9(14) . . . . ?
F24 C34 C35 F26 67.2(15) . . . . ?
C33 C34 C35 F26 -68(2) . . . . ?
F25 C34 C35 F26 169.1(12) . . . . ?
F27 C35 C36 C37 -38(3) . . . . ?
C34 C35 C36 C37 -175(2) . . . . ?
F26 C35 C36 C37 70(3) . . . . ?
F27 C35 C36 F28 -178.2(13) . . . . ?
C34 C35 C36 F28 45(3) . . . . ?
F26 C35 C36 F28 -70.2(18) . . . . ?
F27 C35 C36 F29 77.5(19) . . . . ?
C34 C35 C36 F29 -59(3) . . . . ?
F26 C35 C36 F29 -174.5(15) . . . . ?
C35 C36 C37 C38 -176.9(19) . . . . ?
F28 C36 C37 C38 -39(3) . . . . ?
F29 C36 C37 C38 68(2) . . . . ?
C35 C36 C37 F30 -24(4) . . . . ?
F28 C36 C37 F30 114(3) . . . . ?
F29 C36 C37 F30 -139(2) . . . . ?
C35 C36 C37 F31 80(3) . . . . ?
F28 C36 C37 F31 -142.0(19) . . . . ?
F29 C36 C37 F31 -35(3) . . . . ?
C36 C37 C38 F32 -170(2) . . . . ?
F30 C37 C38 F32 35(2) . . . . ?
F31 C37 C38 F32 -66(2) . . . . ?
C36 C37 C38 F33 66(3) . . . . ?
F30 C37 C38 F33 -89(2) . . . . ?
F31 C37 C38 F33 171(2) . . . . ?
C36 C37 C38 F34 -52(3) . . . . ?
F30 C37 C38 F34 153(2) . . . . ?
F31 C37 C38 F34 53(2) . . . . ?
C4 C5 C50 C52 -119.1(15) . . . . ?
C6 C5 C50 C52 58.9(16) . . . . ?
C4 C5 C50 C53 -1.5(16) . . . . ?
C6 C5 C50 C53 176.5(11) . . . . ?
C4 C5 C50 C51 117.4(14) . . . . ?
C6 C5 C50 C51 -64.7(14) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653255
