#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/68/7006858.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_7006858
loop_
_publ_author_name
'Ionkin, Alex S.'
'Marshall, William J.'
'Roe, D. Christopher'
'Wang, Ying'
_publ_section_title
;
 Synthesis, structural characterization and the first
 electroluminescent properties of tris- and bis-cycloiridiated
 complexes of sterically hindered electron-poor
 2-(3,5-bis(trifluoromethyl)phenyl)-4-trifluoromethylpyridine.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2468
_journal_page_last               2478
_journal_paper_doi               10.1039/b514797b
_journal_year                    2006
_chemical_formula_sum            'C28 H10 F18 N2'
_chemical_formula_weight         716.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                104.597(2)
_cell_angle_beta                 105.654(2)
_cell_angle_gamma                105.656(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4708(12)
_cell_length_b                   11.8225(14)
_cell_length_c                   12.6383(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1358.6(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9024
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      hemisphere
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       iregblok
_exptl_crystal_F_000             708
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .35
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+0.8063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                4784
_reflns_number_total             6203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514797b.txt
_cod_data_source_block           03328
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006858
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
F1 F 0.3238(3) 0.72741(17) 0.7728(3) 0.1043(12) Uani 0.874(3) 1 d P . .
F2 F 0.1573(4) 0.6348(2) 0.60734(17) 0.0859(9) Uani 0.874(3) 1 d P . .
F3 F 0.1143(5) 0.6481(3) 0.7622(4) 0.0998(10) Uani 0.874(3) 1 d P . .
F1' F 0.0847(19) 0.6187(13) 0.653(3) 0.1043(12) Uani 0.126(3) 1 d P . .
F2' F 0.233(4) 0.6958(18) 0.7968(14) 0.0859(9) Uani 0.126(3) 1 d P . .
F3' F 0.303(3) 0.6891(19) 0.669(3) 0.0998(10) Uani 0.126(3) 1 d P . .
F4 F -0.35982(16) 0.00637(17) 0.29552(12) 0.0652(4) Uani 1 1 d . . .
F5 F -0.41910(15) 0.11669(14) 0.42145(14) 0.0585(4) Uani 1 1 d . . .
F6 F -0.48754(14) -0.08212(14) 0.37928(14) 0.0624(4) Uani 1 1 d . . .
F7 F -0.1785(6) -0.1599(4) 0.7282(4) 0.1213(15) Uani 0.812(3) 1 d P . .
F8 F -0.1263(4) -0.2488(2) 0.59222(18) 0.0708(7) Uani 0.812(3) 1 d P . .
F9 F 0.0363(4) -0.1148(3) 0.7428(5) 0.1317(19) Uani 0.812(3) 1 d P . .
F7' F -0.018(3) -0.1866(19) 0.648(2) 0.1213(15) Uani 0.188(3) 1 d P . .
F8' F -0.0342(19) -0.0874(9) 0.7835(9) 0.0708(7) Uani 0.188(3) 1 d P . .
F9' F -0.2117(17) -0.2104(14) 0.6653(19) 0.1317(19) Uani 0.188(3) 1 d P . .
F10 F 0.14867(17) -0.02180(15) 1.02948(18) 0.0694(5) Uani 1 1 d . . .
F11 F 0.3053(2) -0.06229(15) 0.96589(18) 0.0783(6) Uani 1 1 d . . .
F12 F 0.3629(2) 0.04513(18) 1.14506(17) 0.0878(6) Uani 1 1 d . . .
F13 F 0.8900(2) 0.19733(18) 0.84040(17) 0.0761(5) Uani 1 1 d . . .
F14 F 0.94450(15) 0.32122(17) 1.01245(14) 0.0621(4) Uani 1 1 d . . .
F15 F 1.00579(16) 0.3909(2) 0.88527(19) 0.0814(6) Uani 1 1 d . . .
F16 F 0.67504(18) 0.43039(18) 0.57451(14) 0.0684(5) Uani 1 1 d . . .
F17 F 0.60168(19) 0.56312(14) 0.66450(14) 0.0658(4) Uani 1 1 d . . .
F18 F 0.45405(16) 0.38002(16) 0.54912(12) 0.0633(4) Uani 1 1 d . . .
N1 N 0.25258(16) 0.27830(14) 0.69670(13) 0.0297(3) Uani 1 1 d . . .
N16 N 0.36612(16) 0.36557(14) 0.96021(14) 0.0301(3) Uani 1 1 d . . .
C2 C 0.36635(19) 0.38378(17) 0.74031(15) 0.0299(4) Uani 1 1 d . . .
C3 C 0.3579(2) 0.50112(18) 0.74818(17) 0.0353(4) Uani 1 1 d . . .
H3A H 0.4394 0.5732 0.7805 0.042 Uiso 1 1 calc R . .
C4 C 0.2246(2) 0.50663(18) 0.70637(17) 0.0359(4) Uani 1 1 d . . .
C5 C 0.1051(2) 0.39838(18) 0.66035(17) 0.0339(4) Uani 1 1 d . . .
H5A H 0.0146 0.4010 0.6319 0.041 Uiso 1 1 calc R . .
C6 C 0.1231(2) 0.28503(17) 0.65752(15) 0.0301(4) Uani 1 1 d . . .
C7 C -0.00023(19) 0.16629(17) 0.61372(16) 0.0302(4) Uani 1 1 d . . .
C8 C -0.1289(2) 0.14723(18) 0.53016(16) 0.0324(4) Uani 1 1 d . . .
H8A H -0.1379 0.2093 0.4990 0.039 Uiso 1 1 calc R . .
C9 C -0.2444(2) 0.03608(19) 0.49277(17) 0.0341(4) Uani 1 1 d . . .
C10 C -0.2343(2) -0.05702(19) 0.53856(17) 0.0366(4) Uani 1 1 d . . .
H10A H -0.3121 -0.1308 0.5142 0.044 Uiso 1 1 calc R . .
C11 C -0.1051(2) -0.03807(18) 0.62200(17) 0.0352(4) Uani 1 1 d . . .
C12 C 0.0112(2) 0.07106(18) 0.65860(16) 0.0318(4) Uani 1 1 d . . .
H12A H 0.0972 0.0813 0.7131 0.038 Uiso 1 1 calc R . .
C13 C 0.2066(3) 0.6295(2) 0.7108(2) 0.0455(5) Uani 1 1 d . . .
C14 C -0.3778(2) 0.0188(2) 0.39779(19) 0.0422(5) Uani 1 1 d . . .
C15 C -0.0935(3) -0.1382(2) 0.6733(2) 0.0447(5) Uani 1 1 d . . .
C17 C 0.2746(2) 0.33553(18) 1.01365(17) 0.0330(4) Uani 1 1 d . . .
H17A H 0.2300 0.3911 1.0346 0.040 Uiso 1 1 calc R . .
C18 C 0.2420(2) 0.22640(19) 1.03978(18) 0.0357(4) Uani 1 1 d . . .
H18A H 0.1764 0.2085 1.0760 0.043 Uiso 1 1 calc R . .
C19 C 0.3106(2) 0.14510(18) 1.01002(17) 0.0331(4) Uani 1 1 d . . .
C20 C 0.40697(19) 0.17444(18) 0.95561(16) 0.0307(4) Uani 1 1 d . . .
H20A H 0.4542 0.1211 0.9351 0.037 Uiso 1 1 calc R . .
C21 C 0.43147(18) 0.28590(17) 0.93225(15) 0.0276(4) Uani 1 1 d . . .
C22 C 0.53550(19) 0.32022(16) 0.87450(16) 0.0284(4) Uani 1 1 d . . .
C23 C 0.6643(2) 0.30361(17) 0.91302(17) 0.0318(4) Uani 1 1 d . . .
H23A H 0.6838 0.2727 0.9739 0.038 Uiso 1 1 calc R . .
C24 C 0.7641(2) 0.33270(19) 0.86150(18) 0.0357(4) Uani 1 1 d . . .
C25 C 0.7364(2) 0.37743(19) 0.77033(18) 0.0377(4) Uani 1 1 d . . .
H25A H 0.8031 0.3958 0.7353 0.045 Uiso 1 1 calc R . .
C26 C 0.6083(2) 0.39491(19) 0.73108(17) 0.0354(4) Uani 1 1 d . . .
C27 C 0.50674(19) 0.36834(16) 0.78285(16) 0.0296(4) Uani 1 1 d . . .
C28 C 0.2813(2) 0.0265(2) 1.0377(2) 0.0443(5) Uani 1 1 d . . .
C29 C 0.9011(2) 0.3113(2) 0.9009(2) 0.0462(5) Uani 1 1 d . . .
C30 C 0.5841(3) 0.4416(2) 0.6296(2) 0.0470(5) Uani 1 1 d . . .
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'
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
F2' F1 F3' 115.9(15) . . ?
F2' F1 C13 52.6(10) . . ?
F3' F1 C13 66.0(11) . . ?
F1' F2 C13 62.4(11) . . ?
F1' F2 F3' 120.5(14) . . ?
C13 F2 F3' 61.4(8) . . ?
F2' F3 F1' 101.7(13) . . ?
F2' F3 C13 51.2(9) . . ?
F1' F3 C13 57.0(10) . . ?
F2 F1' C13 67.5(13) . . ?
F2 F1' F3 127.7(14) . . ?
C13 F1' F3 64.4(12) . . ?
C13 F2' F1 74.9(16) . . ?
C13 F2' F3 74.8(16) . . ?
F1 F2' F3 144.5(16) . . ?
F1 F3' C13 60.6(8) . . ?
F1 F3' F2 108.4(12) . . ?
C13 F3' F2 55.8(9) . . ?
F9' F7 C15 70.7(17) . . ?
F9' F7 F8' 123.6(19) . . ?
C15 F7 F8' 56.2(4) . . ?
F7' F8 C15 56.3(6) . . ?
F7' F8 F9' 102.5(8) . . ?
C15 F8 F9' 52.0(5) . . ?
F7' F9 F8' 115.8(12) . . ?
F7' F9 C15 55.5(10) . . ?
F8' F9 C15 62.8(7) . . ?
F9 F7' C15 69.1(8) . . ?
F9 F7' F8 135.1(13) . . ?
C15 F7' F8 72.6(14) . . ?
F9 F8' C15 67.7(6) . . ?
F9 F8' F7 116.9(8) . . ?
C15 F8' F7 57.4(6) . . ?
F7 F9' C15 73.5(10) . . ?
F7 F9' F8 124.5(19) . . ?
C15 F9' F8 56.2(11) . . ?
C2 N1 C6 118.45(16) . . ?
C17 N16 C21 117.48(16) . . ?
N1 C2 C3 123.31(17) . . ?
N1 C2 C27 115.13(16) . . ?
C3 C2 C27 121.56(16) . . ?
C4 C3 C2 117.71(18) . . ?
C3 C4 C5 120.00(18) . . ?
C3 C4 C13 120.96(18) . . ?
C5 C4 C13 119.04(18) . . ?
C4 C5 C6 118.53(17) . . ?
N1 C6 C5 121.98(17) . . ?
N1 C6 C7 116.54(16) . . ?
C5 C6 C7 121.46(17) . . ?
C8 C7 C12 118.75(17) . . ?
C8 C7 C6 121.62(17) . . ?
C12 C7 C6 119.61(16) . . ?
C7 C8 C9 120.50(18) . . ?
C10 C9 C8 120.88(18) . . ?
C10 C9 C14 121.34(18) . . ?
C8 C9 C14 117.73(18) . . ?
C9 C10 C11 118.61(18) . . ?
C12 C11 C10 121.15(18) . . ?
C12 C11 C15 119.86(19) . . ?
C10 C11 C15 118.99(19) . . ?
C11 C12 C7 120.10(18) . . ?
F2' C13 F1' 105.7(18) . . ?
F2' C13 F2 131.2(7) . . ?
F1' C13 F2 50.0(17) . . ?
F2' C13 F1 52.5(18) . . ?
F1' C13 F1 132.4(7) . . ?
F2 C13 F1 108.4(3) . . ?
F2' C13 F3 54.0(18) . . ?
F1' C13 F3 58.7(17) . . ?
F2 C13 F3 106.1(2) . . ?
F1 C13 F3 104.5(3) . . ?
F2' C13 F3' 103.9(17) . . ?
F1' C13 F3' 110.1(18) . . ?
F2 C13 F3' 62.8(12) . . ?
F1 C13 F3' 53.5(12) . . ?
F3 C13 F3' 141.8(6) . . ?
F2' C13 C4 116.5(7) . . ?
F1' C13 C4 114.0(6) . . ?
F2 C13 C4 112.3(2) . . ?
F1 C13 C4 113.59(19) . . ?
F3 C13 C4 111.5(2) . . ?
F3' C13 C4 106.3(6) . . ?
F6 C14 F4 106.68(18) . . ?
F6 C14 F5 106.69(18) . . ?
F4 C14 F5 106.05(19) . . ?
F6 C14 C9 113.06(18) . . ?
F4 C14 C9 111.62(18) . . ?
F5 C14 C9 112.28(17) . . ?
F7' C15 F9' 115.8(13) . . ?
F7' C15 F8' 102.9(13) . . ?
F9' C15 F8' 100.2(11) . . ?
F7' C15 F7 132.9(6) . . ?
F9' C15 F7 35.8(11) . . ?
F8' C15 F7 66.3(7) . . ?
F7' C15 F9 55.5(13) . . ?
F9' C15 F9 130.5(6) . . ?
F8' C15 F9 49.4(6) . . ?
F7 C15 F9 108.9(3) . . ?
F7' C15 F8 51.2(14) . . ?
F9' C15 F8 71.8(12) . . ?
F8' C15 F8 137.3(5) . . ?
F7 C15 F8 104.5(3) . . ?
F9 C15 F8 103.4(3) . . ?
F7' C15 C11 113.8(5) . . ?
F9' C15 C11 113.5(6) . . ?
F8' C15 C11 108.7(4) . . ?
F7 C15 C11 113.0(2) . . ?
F9 C15 C11 113.4(2) . . ?
F8 C15 C11 112.87(19) . . ?
N16 C17 C18 124.02(17) . . ?
C19 C18 C17 117.61(17) . . ?
C20 C19 C18 119.58(17) . . ?
C20 C19 C28 120.40(17) . . ?
C18 C19 C28 120.02(18) . . ?
C19 C20 C21 118.41(17) . . ?
N16 C21 C20 122.89(16) . . ?
N16 C21 C22 117.60(15) . . ?
C20 C21 C22 119.51(16) . . ?
C23 C22 C27 119.65(16) . . ?
C23 C22 C21 118.26(16) . . ?
C27 C22 C21 122.09(16) . . ?
C24 C23 C22 120.61(17) . . ?
C25 C24 C23 120.43(18) . . ?
C25 C24 C29 119.08(18) . . ?
C23 C24 C29 120.46(18) . . ?
C24 C25 C26 119.65(18) . . ?
C25 C26 C27 121.10(18) . . ?
C25 C26 C30 116.72(18) . . ?
C27 C26 C30 122.18(19) . . ?
C26 C27 C22 118.55(17) . . ?
C26 C27 C2 122.07(16) . . ?
C22 C27 C2 119.32(16) . . ?
F10 C28 F12 106.95(19) . . ?
F10 C28 F11 106.6(2) . . ?
F12 C28 F11 106.4(2) . . ?
F10 C28 C19 112.42(18) . . ?
F12 C28 C19 111.8(2) . . ?
F11 C28 C19 112.26(17) . . ?
F14 C29 F13 105.92(19) . . ?
F14 C29 F15 107.9(2) . . ?
F13 C29 F15 105.8(2) . . ?
F14 C29 C24 113.14(18) . . ?
F13 C29 C24 111.8(2) . . ?
F15 C29 C24 111.86(18) . . ?
F18 C30 F17 107.0(2) . . ?
F18 C30 F16 106.65(19) . . ?
F17 C30 F16 106.13(19) . . ?
F18 C30 C26 112.51(18) . . ?
F17 C30 C26 111.84(19) . . ?
F16 C30 C26 112.29(19) . . ?
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 F2' 1.08(3) . ?
F1 F3' 1.21(2) . ?
F1 C13 1.310(3) . ?
F2 F1' 1.07(4) . ?
F2 C13 1.294(3) . ?
F2 F3' 1.39(3) . ?
F3 F2' 1.12(3) . ?
F3 F1' 1.27(3) . ?
F3 C13 1.335(3) . ?
F1' C13 1.242(15) . ?
F2' C13 1.079(16) . ?
F3' C13 1.374(17) . ?
F4 C14 1.333(3) . ?
F5 C14 1.335(3) . ?
F6 C14 1.332(3) . ?
F7 F9' 0.78(2) . ?
F7 C15 1.281(3) . ?
F7 F8' 1.392(15) . ?
F8 F7' 1.09(3) . ?
F8 C15 1.331(3) . ?
F8 F9' 1.52(3) . ?
F9 F7' 1.16(2) . ?
F9 F8' 1.079(12) . ?
F9 C15 1.314(3) . ?
F7' C15 1.160(13) . ?
F8' C15 1.263(11) . ?
F9' C15 1.261(17) . ?
F10 C28 1.315(3) . ?
F11 C28 1.332(3) . ?
F12 C28 1.319(3) . ?
F13 C29 1.327(3) . ?
F14 C29 1.323(3) . ?
F15 C29 1.335(3) . ?
F16 C30 1.338(3) . ?
F17 C30 1.336(3) . ?
F18 C30 1.328(3) . ?
N1 C2 1.332(2) . ?
N1 C6 1.344(2) . ?
N16 C17 1.337(2) . ?
N16 C21 1.338(2) . ?
C2 C3 1.394(3) . ?
C2 C27 1.500(3) . ?
C3 C4 1.378(3) . ?
C4 C5 1.382(3) . ?
C4 C13 1.504(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.480(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.381(3) . ?
C9 C14 1.500(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.382(3) . ?
C11 C15 1.503(3) . ?
C17 C18 1.389(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.384(3) . ?
C19 C28 1.502(3) . ?
C20 C21 1.394(2) . ?
C21 C22 1.491(2) . ?
C22 C23 1.390(3) . ?
C22 C27 1.412(2) . ?
C23 C24 1.385(3) . ?
C24 C25 1.379(3) . ?
C24 C29 1.498(3) . ?
C25 C26 1.390(3) . ?
C26 C27 1.398(3) . ?
C26 C30 1.506(3) . ?
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
F3' F2 F1' C13 -21.1(11) . . . . ?
C13 F2 F1' F3 24.3(11) . . . . ?
F3' F2 F1' F3 3(2) . . . . ?
F2' F3 F1' F2 1.2(18) . . . . ?
C13 F3 F1' F2 -24.9(11) . . . . ?
F2' F3 F1' C13 26.1(10) . . . . ?
F3' F1 F2' C13 19.7(12) . . . . ?
F3' F1 F2' F3 -12(3) . . . . ?
C13 F1 F2' F3 -32(2) . . . . ?
F1' F3 F2' C13 -28.3(10) . . . . ?
F1' F3 F2' F1 4(3) . . . . ?
C13 F3 F2' F1 32(2) . . . . ?
F2' F1 F3' C13 -17.1(11) . . . . ?
F2' F1 F3' F2 12.7(15) . . . . ?
C13 F1 F3' F2 29.8(7) . . . . ?
F1' F2 F3' F1 -10.2(15) . . . . ?
C13 F2 F3' F1 -31.5(7) . . . . ?
F1' F2 F3' C13 21.4(11) . . . . ?
F8' F9 F7' C15 18.6(9) . . . . ?
F8' F9 F7' F8 -14.4(19) . . . . ?
C15 F9 F7' F8 -33.1(14) . . . . ?
C15 F8 F7' F9 32.3(12) . . . . ?
F9' F8 F7' F9 7.4(17) . . . . ?
F9' F8 F7' C15 -24.8(7) . . . . ?
F7' F9 F8' C15 -17.2(8) . . . . ?
F7' F9 F8' F7 13.5(12) . . . . ?
C15 F9 F8' F7 30.7(6) . . . . ?
F9' F7 F8' F9 -11.3(15) . . . . ?
C15 F7 F8' F9 -34.1(7) . . . . ?
F9' F7 F8' C15 22.8(12) . . . . ?
F8' F7 F9' C15 -20.0(10) . . . . ?
C15 F7 F9' F8 25.0(10) . . . . ?
F8' F7 F9' F8 5.1(18) . . . . ?
F7' F8 F9' F7 -2.9(17) . . . . ?
C15 F8 F9' F7 -29.2(11) . . . . ?
F7' F8 F9' C15 26.3(8) . . . . ?
C6 N1 C2 C3 0.5(3) . . . . ?
C6 N1 C2 C27 179.62(16) . . . . ?
N1 C2 C3 C4 -1.3(3) . . . . ?
C27 C2 C3 C4 179.64(18) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C13 -179.53(19) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C13 C4 C5 C6 -179.49(19) . . . . ?
C2 N1 C6 C5 0.6(3) . . . . ?
C2 N1 C6 C7 -177.93(16) . . . . ?
C4 C5 C6 N1 -0.8(3) . . . . ?
C4 C5 C6 C7 177.62(17) . . . . ?
N1 C6 C7 C8 -153.06(17) . . . . ?
C5 C6 C7 C8 28.4(3) . . . . ?
N1 C6 C7 C12 28.1(2) . . . . ?
C5 C6 C7 C12 -150.44(18) . . . . ?
C12 C7 C8 C9 0.6(3) . . . . ?
C6 C7 C8 C9 -178.24(17) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C7 C8 C9 C14 -176.85(18) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C14 C9 C10 C11 176.53(18) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C9 C10 C11 C15 179.33(18) . . . . ?
C10 C11 C12 C7 1.4(3) . . . . ?
C15 C11 C12 C7 -178.06(18) . . . . ?
C8 C7 C12 C11 -1.6(3) . . . . ?
C6 C7 C12 C11 177.25(17) . . . . ?
F1 F2' C13 F1' -131.8(13) . . . . ?
F3 F2' C13 F1' 29.4(15) . . . . ?
F1 F2' C13 F2 -82(2) . . . . ?
F3 F2' C13 F2 79.5(19) . . . . ?
F3 F2' C13 F1 161.3(10) . . . . ?
F1 F2' C13 F3 -161.3(10) . . . . ?
F1 F2' C13 F3' -16.0(12) . . . . ?
F3 F2' C13 F3' 145.3(10) . . . . ?
F1 F2' C13 C4 100.5(8) . . . . ?
F3 F2' C13 C4 -98.3(10) . . . . ?
F2 F1' C13 F2' 131.1(13) . . . . ?
F3 F1' C13 F2' -27.7(14) . . . . ?
F3 F1' C13 F2 -158.8(9) . . . . ?
F2 F1' C13 F1 78(2) . . . . ?
F3 F1' C13 F1 -81(2) . . . . ?
F2 F1' C13 F3 158.8(9) . . . . ?
F2 F1' C13 F3' 19.6(12) . . . . ?
F3 F1' C13 F3' -139.3(10) . . . . ?
F2 F1' C13 C4 -99.7(8) . . . . ?
F3 F1' C13 C4 101.4(7) . . . . ?
F1' F2 C13 F2' -75(3) . . . . ?
F3' F2 C13 F2' 85(2) . . . . ?
F3' F2 C13 F1' 159.3(11) . . . . ?
F1' F2 C13 F1 -130.4(9) . . . . ?
F3' F2 C13 F1 28.8(7) . . . . ?
F1' F2 C13 F3 -18.7(9) . . . . ?
F3' F2 C13 F3 140.6(7) . . . . ?
F1' F2 C13 F3' -159.3(11) . . . . ?
F1' F2 C13 C4 103.3(9) . . . . ?
F3' F2 C13 C4 -97.4(7) . . . . ?
F3' F1 C13 F2' -160.6(13) . . . . ?
F2' F1 C13 F1' 76(2) . . . . ?
F3' F1 C13 F1' -84(2) . . . . ?
F2' F1 C13 F2 128.3(10) . . . . ?
F3' F1 C13 F2 -32.2(9) . . . . ?
F2' F1 C13 F3 15.6(10) . . . . ?
F3' F1 C13 F3 -145.0(9) . . . . ?
F2' F1 C13 F3' 160.6(13) . . . . ?
F2' F1 C13 C4 -106.1(10) . . . . ?
F3' F1 C13 C4 93.3(9) . . . . ?
F1' F3 C13 F2' 146.4(12) . . . . ?
F2' F3 C13 F1' -146.4(12) . . . . ?
F2' F3 C13 F2 -129.7(9) . . . . ?
F1' F3 C13 F2 16.7(9) . . . . ?
F2' F3 C13 F1 -15.3(9) . . . . ?
F1' F3 C13 F1 131.1(9) . . . . ?
F2' F3 C13 F3' -64(2) . . . . ?
F1' F3 C13 F3' 83(2) . . . . ?
F2' F3 C13 C4 107.8(9) . . . . ?
F1' F3 C13 C4 -105.8(9) . . . . ?
F1 F3' C13 F2' 15.8(12) . . . . ?
F2 F3' C13 F2' -129.5(11) . . . . ?
F1 F3' C13 F1' 128.5(12) . . . . ?
F2 F3' C13 F1' -16.8(12) . . . . ?
F1 F3' C13 F2 145.3(7) . . . . ?
F2 F3' C13 F1 -145.3(7) . . . . ?
F1 F3' C13 F3 64(2) . . . . ?
F2 F3' C13 F3 -81.3(19) . . . . ?
F1 F3' C13 C4 -107.6(4) . . . . ?
F2 F3' C13 C4 107.1(4) . . . . ?
C3 C4 C13 F2' -68(2) . . . . ?
C5 C4 C13 F2' 111(2) . . . . ?
C3 C4 C13 F1' 168(2) . . . . ?
C5 C4 C13 F1' -12(2) . . . . ?
C3 C4 C13 F2 113.5(3) . . . . ?
C5 C4 C13 F2 -67.1(3) . . . . ?
C3 C4 C13 F1 -9.9(4) . . . . ?
C5 C4 C13 F1 169.5(3) . . . . ?
C3 C4 C13 F3 -127.7(3) . . . . ?
C5 C4 C13 F3 51.8(3) . . . . ?
C3 C4 C13 F3' 46.8(14) . . . . ?
C5 C4 C13 F3' -133.8(14) . . . . ?
C10 C9 C14 F6 11.0(3) . . . . ?
C8 C9 C14 F6 -171.49(18) . . . . ?
C10 C9 C14 F4 -109.3(2) . . . . ?
C8 C9 C14 F4 68.2(2) . . . . ?
C10 C9 C14 F5 131.8(2) . . . . ?
C8 C9 C14 F5 -50.7(3) . . . . ?
F9 F7' C15 F9' -122.9(10) . . . . ?
F8 F7' C15 F9' 33.3(12) . . . . ?
F9 F7' C15 F8' -14.6(8) . . . . ?
F8 F7' C15 F8' 141.6(7) . . . . ?
F9 F7' C15 F7 -84.2(17) . . . . ?
F8 F7' C15 F7 72.0(17) . . . . ?
F8 F7' C15 F9 156.2(8) . . . . ?
F9 F7' C15 F8 -156.2(8) . . . . ?
F9 F7' C15 C11 102.9(6) . . . . ?
F8 F7' C15 C11 -100.9(6) . . . . ?
F7 F9' C15 F7' 128.4(14) . . . . ?
F8 F9' C15 F7' -26.8(12) . . . . ?
F7 F9' C15 F8' 18.5(11) . . . . ?
F8 F9' C15 F8' -136.6(6) . . . . ?
F8 F9' C15 F7 -155.2(11) . . . . ?
F7 F9' C15 F9 62.9(18) . . . . ?
F8 F9' C15 F9 -92.3(11) . . . . ?
F7 F9' C15 F8 155.2(11) . . . . ?
F7 F9' C15 C11 -97.2(8) . . . . ?
F8 F9' C15 C11 107.6(5) . . . . ?
F9 F8' C15 F7' 15.9(10) . . . . ?
F7 F8' C15 F7' -131.4(8) . . . . ?
F9 F8' C15 F9' 135.6(9) . . . . ?
F7 F8' C15 F9' -11.7(9) . . . . ?
F9 F8' C15 F7 147.3(6) . . . . ?
F7 F8' C15 F9 -147.3(6) . . . . ?
F9 F8' C15 F8 61.4(12) . . . . ?
F7 F8' C15 F8 -85.9(10) . . . . ?
F9 F8' C15 C11 -105.2(4) . . . . ?
F7 F8' C15 C11 107.6(3) . . . . ?
F9' F7 C15 F7' -74(2) . . . . ?
F8' F7 C15 F7' 86(2) . . . . ?
F8' F7 C15 F9' 160.0(12) . . . . ?
F9' F7 C15 F8' -160.0(12) . . . . ?
F9' F7 C15 F9 -134.3(11) . . . . ?
F8' F7 C15 F9 25.7(5) . . . . ?
F9' F7 C15 F8 -24.3(11) . . . . ?
F8' F7 C15 F8 135.7(5) . . . . ?
F9' F7 C15 C11 98.8(11) . . . . ?
F8' F7 C15 C11 -101.2(5) . . . . ?
F8' F9 C15 F7' -161.1(10) . . . . ?
F7' F9 C15 F9' 96.2(16) . . . . ?
F8' F9 C15 F9' -64.9(16) . . . . ?
F7' F9 C15 F8' 161.1(10) . . . . ?
F7' F9 C15 F7 129.6(8) . . . . ?
F8' F9 C15 F7 -31.6(6) . . . . ?
F7' F9 C15 F8 18.8(7) . . . . ?
F8' F9 C15 F8 -142.3(6) . . . . ?
F7' F9 C15 C11 -103.7(7) . . . . ?
F8' F9 C15 C11 95.2(7) . . . . ?
F9' F8 C15 F7' 148.6(9) . . . . ?
F7' F8 C15 F9' -148.6(9) . . . . ?
F7' F8 C15 F8' -63.3(13) . . . . ?
F9' F8 C15 F8' 85.3(12) . . . . ?
F7' F8 C15 F7 -133.9(8) . . . . ?
F9' F8 C15 F7 14.7(6) . . . . ?
F7' F8 C15 F9 -20.0(7) . . . . ?
F9' F8 C15 F9 128.6(6) . . . . ?
F7' F8 C15 C11 102.9(8) . . . . ?
F9' F8 C15 C11 -108.5(6) . . . . ?
C12 C11 C15 F7' -67.3(17) . . . . ?
C10 C11 C15 F7' 113.2(17) . . . . ?
C12 C11 C15 F9' 157.3(13) . . . . ?
C10 C11 C15 F9' -22.2(14) . . . . ?
C12 C11 C15 F8' 46.7(9) . . . . ?
C10 C11 C15 F8' -132.8(9) . . . . ?
C12 C11 C15 F7 118.3(4) . . . . ?
C10 C11 C15 F7 -61.2(4) . . . . ?
C12 C11 C15 F9 -6.3(5) . . . . ?
C10 C11 C15 F9 174.2(4) . . . . ?
C12 C11 C15 F8 -123.4(3) . . . . ?
C10 C11 C15 F8 57.1(3) . . . . ?
C21 N16 C17 C18 -1.1(3) . . . . ?
N16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C17 C18 C19 C28 179.10(19) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C28 C19 C20 C21 -179.61(18) . . . . ?
C17 N16 C21 C20 0.5(3) . . . . ?
C17 N16 C21 C22 -178.97(16) . . . . ?
C19 C20 C21 N16 0.1(3) . . . . ?
C19 C20 C21 C22 179.56(17) . . . . ?
N16 C21 C22 C23 135.97(18) . . . . ?
C20 C21 C22 C23 -43.5(2) . . . . ?
N16 C21 C22 C27 -44.1(2) . . . . ?
C20 C21 C22 C27 136.37(18) . . . . ?
C27 C22 C23 C24 -0.6(3) . . . . ?
C21 C22 C23 C24 179.28(17) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C22 C23 C24 C29 -178.3(2) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C29 C24 C25 C26 178.5(2) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C24 C25 C26 C30 -178.8(2) . . . . ?
C25 C26 C27 C22 -1.5(3) . . . . ?
C30 C26 C27 C22 177.53(19) . . . . ?
C25 C26 C27 C2 -178.64(18) . . . . ?
C30 C26 C27 C2 0.4(3) . . . . ?
C23 C22 C27 C26 1.7(3) . . . . ?
C21 C22 C27 C26 -178.22(17) . . . . ?
C23 C22 C27 C2 178.89(17) . . . . ?
C21 C22 C27 C2 -1.0(3) . . . . ?
N1 C2 C27 C26 116.3(2) . . . . ?
C3 C2 C27 C26 -64.6(3) . . . . ?
N1 C2 C27 C22 -60.8(2) . . . . ?
C3 C2 C27 C22 118.3(2) . . . . ?
C20 C19 C28 F10 -146.4(2) . . . . ?
C18 C19 C28 F10 34.1(3) . . . . ?
C20 C19 C28 F12 93.2(3) . . . . ?
C18 C19 C28 F12 -86.2(3) . . . . ?
C20 C19 C28 F11 -26.2(3) . . . . ?
C18 C19 C28 F11 154.3(2) . . . . ?
C25 C24 C29 F14 152.8(2) . . . . ?
C23 C24 C29 F14 -29.6(3) . . . . ?
C25 C24 C29 F13 -87.7(2) . . . . ?
C23 C24 C29 F13 89.9(2) . . . . ?
C25 C24 C29 F15 30.7(3) . . . . ?
C23 C24 C29 F15 -151.6(2) . . . . ?
C25 C26 C30 F18 135.6(2) . . . . ?
C27 C26 C30 F18 -43.5(3) . . . . ?
C25 C26 C30 F17 -104.0(2) . . . . ?
C27 C26 C30 F17 77.0(3) . . . . ?
C25 C26 C30 F16 15.2(3) . . . . ?
C27 C26 C30 F16 -163.86(19) . . . . ?
