#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:19:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180257 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/43/7114349.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_7114349
loop_
_publ_author_name
'Turner, Boaz'
'Shterenberg, Alexander'
'Kapon, Moshe'
'Suwinska, Kinga'
'Eichen, Yoav'
_publ_section_title
;
 The role of template in the synthesis of meso-hexamethyl-
 meso-hexaphenyl-calix[6]pyrrole: trihalogenated compounds as templates
 for the assembly of a host with a trigonal cavityElectronic supplementary
 data (ESI) available: Figs. 1 and 2 showing atom numbering. See
 http://www.rsc.org/suppdata/cc/b1/b106162n/
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              404
_journal_paper_doi               10.1039/b106162n
_journal_year                    2002
_chemical_formula_moiety         ' C28 H36 N4 . C2 F3 O2 . C8 H20 N1 . H2O'
_chemical_formula_sum            'C38 H58 F3 N5 O3'
_chemical_formula_weight         689.89
_chemical_name_common            'Calix[4]pyrrole trifluoroacetate'
_chemical_name_systematic
; 
?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.276(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6000(4)
_cell_length_b                   16.7230(7)
_cell_length_c                   10.6350(4)
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1935.26(13)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean
;
1242 (horizontal) x 1152 (vertical) pixels, CCD pixel size is 22.5 x 22.5 \mm
which gives at the input a pixel of 110 x 110 \mm (with 2 x 2 binning)
;
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_method
;          
80 frames via φ rotation and 66 frames via ο rotation   
(rotation angle 2°) and 2*200 s per frame   
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4032
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.108
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.0(13)
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0581P)²+0.2632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                1979
_reflns_number_total             2281
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b106162n.txt
_cod_data_source_block           yoav38
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_hydrogens' value 'MIXED' changed
to 'mixed' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1935.25(13)
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               7114349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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 0.6321(3) 0.0000 0.6905(3) 0.0526(7) Uani 1 2 d S . .
H1 H 0.589(4) 0.0000 0.735(5) 0.063 Uiso 1 2 d S . .
C2 C 0.6687(2) 0.06790(16) 0.6491(2) 0.0553(6) Uani 1 1 d . . .
C3 C 0.7316(3) 0.0419(2) 0.5829(3) 0.0674(7) Uani 1 1 d . . .
H3 H 0.7681 0.0744 0.5444 0.081 Uiso 1 1 calc R . .
C4 C 0.6364(3) 0.15113(16) 0.6744(3) 0.0602(6) Uani 1 1 d . . .
N5 N 0.68935(18) 0.13911(12) 0.9373(2) 0.0478(4) Uani 1 1 d . . .
H5 H 0.637(3) 0.1026(18) 0.919(3) 0.057 Uiso 1 1 d . . .
C6 C 0.7088(2) 0.17487(15) 0.8340(3) 0.0529(6) Uani 1 1 d . . .
C7 C 0.7942(3) 0.23346(18) 0.9049(3) 0.0665(7) Uani 1 1 d . . .
H7 H 0.8260 0.2676 0.8630 0.080 Uiso 1 1 calc R . .
C8 C 0.8260(3) 0.23331(16) 1.0521(3) 0.0633(6) Uani 1 1 d . . .
H8 H 0.8823 0.2673 1.1242 0.076 Uiso 1 1 calc R . .
C9 C 0.7600(2) 0.17471(13) 1.0706(2) 0.0479(5) Uani 1 1 d . . .
C10 C 0.7517(2) 0.15069(14) 1.2030(2) 0.0507(5) Uani 1 1 d . . .
N11 N 0.7384(2) 0.0000 1.1815(3) 0.0424(6) Uani 1 2 d S . .
H11 H 0.663(4) 0.0000 1.110(4) 0.051 Uiso 1 2 d S . .
C12 C 0.80050(19) 0.06758(14) 1.2554(2) 0.0450(5) Uani 1 1 d . . .
C13 C 0.9048(2) 0.04177(17) 1.3777(3) 0.0568(6) Uani 1 1 d . . .
H13 H 0.9652 0.0743 1.4485 0.068 Uiso 1 1 calc R . .
C14 C 0.4986(3) 0.1564(2) 0.6211(3) 0.0716(8) Uani 1 1 d . . .
H14A H 0.4791 0.1212 0.6779 0.107 Uiso 1 1 calc R . .
H14B H 0.4525 0.1410 0.5205 0.107 Uiso 1 1 calc R . .
H14C H 0.4780 0.2103 0.6315 0.107 Uiso 1 1 calc R . .
C15 C 0.6667(4) 0.2114(2) 0.5874(4) 0.0865(10) Uani 1 1 d . . .
H15A H 0.6496 0.2646 0.6060 0.130 Uiso 1 1 calc R . .
H15B H 0.6174 0.1999 0.4853 0.130 Uiso 1 1 calc R . .
H15C H 0.7521 0.2071 0.6167 0.130 Uiso 1 1 calc R . .
C16 C 0.6177(2) 0.15681(17) 1.1668(3) 0.0637(7) Uani 1 1 d . . .
H16A H 0.5885 0.2103 1.1364 0.095 Uiso 1 1 calc R . .
H16B H 0.6128 0.1438 1.2517 0.095 Uiso 1 1 calc R . .
H16C H 0.5680 0.1202 1.0898 0.095 Uiso 1 1 calc R . .
C17 C 0.8286(3) 0.20981(19) 1.3265(3) 0.0738(8) Uani 1 1 d . . .
H17A H 0.9127 0.2075 1.3498 0.111 Uiso 1 1 calc R . .
H17B H 0.8237 0.1959 1.4110 0.111 Uiso 1 1 calc R . .
H17C H 0.7976 0.2630 1.2960 0.111 Uiso 1 1 calc R . .
C18 C 0.4121(3) 0.0000 0.8741(4) 0.0537(8) Uani 1 2 d S A .
O1 O 0.51153(19) 0.0000 0.8751(2) 0.0523(5) Uani 1 2 d S . .
O2 O 0.3937(3) 0.0000 0.9762(4) 0.1019(13) Uani 1 2 d S . .
C19 C 0.2949(3) 0.0000 0.7241(5) 0.0702(11) Uani 1 2 d S . .
F1A F 0.3152(9) 0.0000 0.6112(9) 0.075(5) Uani 0.64(5) 2 d SP A 1
F2A F 0.2260(8) 0.0622(7) 0.7031(10) 0.160(10) Uani 0.64(5) 1 d P A 1
F1B F 0.1967(14) 0.0000 0.720(2) 0.16(3) Uani 0.36(5) 2 d SP A 2
F2B F 0.280(3) 0.0839(17) 0.696(4) 0.108(8) Uani 0.18(3) 1 d P . 2
F3B F 0.297(3) -0.037(2) 0.626(3) 0.092(6) Uani 0.18(3) 1 d P . 2
N20 N 0.0791(3) 0.0000 0.0647(4) 0.0668(8) Uani 1 2 d S . .
C21 C 0.0133(5) 0.0500(4) 0.1185(7) 0.0665(13) Uani 0.50 1 d P . 1
H21A H -0.0325 0.0160 0.1483 0.080 Uiso 0.50 1 d PR . 1
H21B H -0.0441 0.0856 0.0426 0.080 Uiso 0.50 1 d PR . 1
C22 C 0.1444(6) 0.0469(5) 0.0062(10) 0.094(2) Uani 0.50 1 d P . 1
H22A H 0.1793 0.0108 -0.0349 0.112 Uiso 0.50 1 d PR . 1
H22B H 0.2103 0.0774 0.0838 0.112 Uiso 0.50 1 d PR . 1
C25 C 0.1113(18) 0.1053(8) 0.2653(17) 0.081(4) Uani 0.50 1 d P . 1
H25A H 0.1221 0.0825 0.3539 0.122 Uiso 0.50 1 d PR . 1
H25B H 0.0838 0.1596 0.2569 0.122 Uiso 0.50 1 d PR . 1
H25C H 0.1880 0.1041 0.2667 0.122 Uiso 0.50 1 d PR . 1
C26 C 0.0677(14) 0.1049(18) -0.110(3) 0.136(8) Uani 0.50 1 d P . 1
H26A H 0.0460 0.0847 -0.2048 0.204 Uiso 0.50 1 d PR . 1
H26B H 0.1022 0.1574 -0.0982 0.204 Uiso 0.50 1 d PR . 1
H26C H -0.0044 0.1074 -0.1015 0.204 Uiso 0.50 1 d PR . 1
C23 C -0.0180(5) -0.0555(4) -0.0511(7) 0.0757(16) Uani 0.50 1 d P . 2
H23A H -0.0855 -0.0260 -0.1287 0.091 Uiso 0.50 1 d PR . 2
H23B H -0.0502 -0.0912 -0.0064 0.091 Uiso 0.50 1 d PR . 2
C24 C 0.1762(5) -0.0532(4) 0.1893(8) 0.0797(17) Uani 0.50 1 d P . 2
H24A H 0.2376 -0.0194 0.2653 0.096 Uiso 0.50 1 d PR . 2
H24B H 0.2171 -0.0873 0.1529 0.096 Uiso 0.50 1 d PR . 2
C27 C 0.0257(14) -0.1124(14) -0.130(3) 0.104(4) Uani 0.50 1 d P . 2
H27A H 0.0033 -0.0933 -0.2250 0.155 Uiso 0.50 1 d PR . 2
H27B H 0.0064 -0.1683 -0.1349 0.155 Uiso 0.50 1 d PR . 2
H27C H 0.1123 -0.1049 -0.0652 0.155 Uiso 0.50 1 d PR . 2
C28 C 0.118(2) -0.1026(12) 0.246(2) 0.131(8) Uani 0.50 1 d P . 2
H28A H 0.1354 -0.0813 0.3377 0.196 Uiso 0.50 1 d PR . 2
H28B H 0.1484 -0.1565 0.2585 0.196 Uiso 0.50 1 d PR . 2
H28C H 0.0313 -0.1023 0.1791 0.196 Uiso 0.50 1 d PR . 2
O1W O 0.4480(5) 0.0272(7) 1.2782(6) 0.141(6) Uani 0.50 1 d P . .
H1WA H 0.4293 0.0284 1.1718 0.211 Uiso 0.50 1 d PR . .
H1WB H 0.5123 0.0000 1.3818 0.211 Uiso 1 2 d SR . .
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
C2 N1 C2 110.9(3) 2 .
C3 C2 N1 106.0(3) . .
C3 C2 C4 131.4(2) . .
N1 C2 C4 122.5(2) . .
C2 C3 C3 108.50(17) . 2
C2 C4 C6 112.0(2) . .
C2 C4 C14 110.1(2) . .
C6 C4 C14 109.2(2) . .
C2 C4 C15 108.9(2) . .
C6 C4 C15 108.0(2) . .
C14 C4 C15 108.5(2) . .
C9 N5 C6 110.6(2) . .
C7 C6 N5 106.1(2) . .
C7 C6 C4 131.8(2) . .
N5 C6 C4 122.0(2) . .
C6 C7 C8 108.4(2) . .
C9 C8 C7 108.1(2) . .
C8 C9 N5 106.7(2) . .
C8 C9 C10 131.1(2) . .
N5 C9 C10 122.1(2) . .
C12 C10 C9 112.38(17) . .
C12 C10 C16 110.3(2) . .
C9 C10 C16 109.3(2) . .
C12 C10 C17 108.3(2) . .
C9 C10 C17 108.3(2) . .
C16 C10 C17 108.2(2) . .
C12 N11 C12 110.7(3) . 2
C13 C12 N11 106.3(2) . .
C13 C12 C10 131.1(2) . .
N11 C12 C10 122.58(19) . .
C12 C13 C13 108.34(15) . 2
O2 C18 O1 129.3(3) . .
O2 C18 C19 114.3(3) . .
O1 C18 C19 116.4(3) . .
F1B C19 F3B 115.3(19) . .
F1B C19 F3B 115.3(18) . 2
F3B C19 F3B 60(4) . 2
F1B C19 F2A 54.1(6) . 2
F3B C19 F2A 76(2) . 2
F3B C19 F2A 123.8(14) 2 2
F1B C19 F2A 54.1(6) . .
F3B C19 F2A 123.8(14) . .
F3B C19 F2A 76(2) 2 .
F2A C19 F2A 106.2(11) 2 .
F1B C19 F1A 127.8(10) . .
F3B C19 F1A 31(2) . .
F3B C19 F1A 31(2) 2 .
F2A C19 F1A 104.9(6) 2 .
F2A C19 F1A 104.9(6) . .
F1B C19 F2B 88.1(14) . .
F3B C19 F2B 112(3) . .
F3B C19 F2B 52(3) 2 .
F2A C19 F2B 138.1(15) 2 .
F2A C19 F2B 34.0(12) . .
F1A C19 F2B 83.1(15) . .
F1B C19 F2B 88.1(14) . 2
F3B C19 F2B 52(3) . 2
F3B C19 F2B 112(3) 2 2
F2A C19 F2B 34.0(12) 2 2
F2A C19 F2B 138.1(15) . 2
F1A C19 F2B 83.1(15) . 2
F2B C19 F2B 159(3) . 2
F1B C19 C18 117.9(10) . .
F3B C19 C18 117.6(12) . .
F3B C19 C18 117.6(12) 2 .
F2A C19 C18 112.8(5) 2 .
F2A C19 C18 112.8(5) . .
F1A C19 C18 114.3(5) . .
F2B C19 C18 99.9(14) . .
F2B C19 C18 99.9(14) 2 .
F3B F2B C19 55.2(18) 2 .
F2B F3B C19 73(3) 2 .
F2B F3B F3B 131.8(19) 2 2
C19 F3B F3B 60(2) . 2
C21 N20 C21 68.8(5) 2 .
C21 N20 C22 177.3(5) 2 .
C21 N20 C22 113.7(4) . .
C21 N20 C22 113.7(4) 2 2
C21 N20 C22 177.3(5) . 2
C22 N20 C22 63.9(7) . 2
C21 N20 C23 66.0(4) 2 .
C21 N20 C23 106.1(4) . .
C22 N20 C23 111.7(5) . .
C22 N20 C23 74.3(4) 2 .
C21 N20 C23 106.1(4) 2 2
C21 N20 C23 66.0(4) . 2
C22 N20 C23 74.3(4) . 2
C22 N20 C23 111.7(5) 2 2
C23 N20 C23 74.4(6) . 2
C21 N20 C24 110.4(4) 2 2
C21 N20 C24 72.6(4) . 2
C22 N20 C24 71.9(5) . 2
C22 N20 C24 107.2(4) 2 2
C23 N20 C24 176.4(4) . 2
C23 N20 C24 107.7(4) 2 2
C21 N20 C24 72.6(4) 2 .
C21 N20 C24 110.4(4) . .
C22 N20 C24 107.2(4) . .
C22 N20 C24 71.9(5) 2 .
C23 N20 C24 107.7(4) . .
C23 N20 C24 176.4(4) 2 .
C24 N20 C24 69.9(6) 2 .
N20 C21 C21 55.6(2) . 2
N20 C21 C25 112.0(7) . .
C21 C21 C25 123.1(4) 2 .
N20 C22 C26 115.5(9) . .
N20 C22 C22 58.1(3) . 2
C26 C22 C22 130.8(13) . 2
N20 C23 C27 116.8(7) . .
N20 C23 C23 52.8(3) . 2
C27 C23 C23 128.2(9) . 2
C28 C24 N20 110.0(9) . .
C28 C24 C24 125.6(9) . 2
N20 C24 C24 55.0(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.379(3) 2
N1 C2 1.379(3) .
C2 C3 1.370(4) .
C2 C4 1.512(4) .
C3 C3 1.402(7) 2
C4 C6 1.519(4) .
C4 C14 1.533(4) .
C4 C15 1.541(4) .
N5 C9 1.372(3) .
N5 C6 1.378(3) .
C6 C7 1.367(4) .
C7 C8 1.407(4) .
C8 C9 1.362(4) .
C9 C10 1.518(3) .
C10 C12 1.508(3) .
C10 C16 1.534(3) .
C10 C17 1.536(3) .
N11 C12 1.374(3) .
N11 C12 1.374(3) 2
C12 C13 1.371(3) .
C13 C13 1.397(6) 2
C18 O2 1.219(5) .
C18 O1 1.248(4) .
C18 C19 1.532(5) .
C19 F1B 1.215(16) .
C19 F3B 1.23(3) .
C19 F3B 1.23(3) 2
C19 F2A 1.301(8) 2
C19 F2A 1.301(8) .
C19 F1A 1.347(12) .
C19 F2B 1.43(2) .
C19 F2B 1.43(2) 2
F2B F3B 1.18(6) 2
F3B F2B 1.18(6) 2
F3B F3B 1.23(8) 2
N20 C21 1.480(6) 2
N20 C21 1.480(6) .
N20 C22 1.482(7) .
N20 C22 1.482(7) 2
N20 C23 1.535(7) .
N20 C23 1.535(7) 2
N20 C24 1.552(7) 2
N20 C24 1.552(7) .
C21 C21 1.671(12) 2
C21 C25 1.70(2) .
C22 C26 1.48(2) .
C22 C22 1.568(17) 2
C23 C27 1.54(2) .
C23 C23 1.857(15) 2
C24 C28 1.42(2) .
C24 C24 1.780(14) 2
O1W O1W 0.91(2) 2
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
N1 H1 O1 0.88(4) 2.15(5) 3.027(4) 171(4)
N5 H5 O1 0.85(3) 2.21(3) 3.062(3) 175(3)
N11 H11 O1 0.87(4) 2.25(4) 3.066(3) 157(3)
O1W H1WA O2 1.03 1.95 2.962(7) 164.8
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
C2 N1 C2 C3 -1.1(3) 2 .
C2 N1 C2 C4 177.25(16) 2 .
N1 C2 C3 C3 0.7(2) . 2
C4 C2 C3 C3 -177.5(2) . 2
C3 C2 C4 C6 -109.5(3) . .
N1 C2 C4 C6 72.6(3) . .
C3 C2 C4 C14 128.8(3) . .
N1 C2 C4 C14 -49.1(3) . .
C3 C2 C4 C15 9.9(4) . .
N1 C2 C4 C15 -168.0(3) . .
C9 N5 C6 C7 0.6(3) . .
C9 N5 C6 C4 -175.9(2) . .
C2 C4 C6 C7 115.7(3) . .
C14 C4 C6 C7 -122.0(3) . .
C15 C4 C6 C7 -4.2(4) . .
C2 C4 C6 N5 -68.9(3) . .
C14 C4 C6 N5 53.4(3) . .
C15 C4 C6 N5 171.2(2) . .
N5 C6 C7 C8 -0.3(3) . .
C4 C6 C7 C8 175.6(3) . .
C6 C7 C8 C9 0.0(3) . .
C7 C8 C9 N5 0.3(3) . .
C7 C8 C9 C10 -176.2(2) . .
C6 N5 C9 C8 -0.6(3) . .
C6 N5 C9 C10 176.4(2) . .
C8 C9 C10 C12 -115.6(3) . .
N5 C9 C10 C12 68.3(3) . .
C8 C9 C10 C16 121.6(3) . .
N5 C9 C10 C16 -54.4(3) . .
C8 C9 C10 C17 4.0(4) . .
N5 C9 C10 C17 -172.1(2) . .
C12 N11 C12 C13 0.8(3) 2 .
C12 N11 C12 C10 -177.63(13) 2 .
C9 C10 C12 C13 109.4(3) . .
C16 C10 C12 C13 -128.4(3) . .
C17 C10 C12 C13 -10.2(3) . .
C9 C10 C12 N11 -72.6(3) . .
C16 C10 C12 N11 49.6(3) . .
C17 C10 C12 N11 167.8(2) . .
N11 C12 C13 C13 -0.47(18) . 2
C10 C12 C13 C13 177.76(19) . 2
O2 C18 C19 F1B 0.000(4) . .
O1 C18 C19 F1B 180.000(6) . .
O2 C18 C19 F3B -145(3) . .
O1 C18 C19 F3B 35(3) . .
O2 C18 C19 F3B 145(3) . 2
O1 C18 C19 F3B -35(3) . 2
O2 C18 C19 F2A -60.2(7) . 2
O1 C18 C19 F2A 119.8(7) . 2
O2 C18 C19 F2A 60.2(7) . .
O1 C18 C19 F2A -119.8(7) . .
O2 C18 C19 F1A 180.000(3) . .
O1 C18 C19 F1A 0.000(3) . .
O2 C18 C19 F2B 93.2(15) . .
O1 C18 C19 F2B -86.8(15) . .
O2 C18 C19 F2B -93.2(15) . 2
O1 C18 C19 F2B 86.8(15) . 2
F1B C19 F2B F3B -125(2) . 2
F3B C19 F2B F3B -8.0(13) . 2
F2A C19 F2B F3B -101(2) 2 2
F2A C19 F2B F3B -126(4) . 2
F1A C19 F2B F3B 4(2) . 2
F2B C19 F2B F3B -45(8) 2 2
C18 C19 F2B F3B 117(2) . 2
F1B C19 F3B F2B -65.5(19) . 2
F3B C19 F3B F2B -171.5(16) 2 2
F2A C19 F3B F2B -28(2) 2 2
F2A C19 F3B F2B -127.9(17) . 2
F1A C19 F3B F2B 173(4) . 2
F2B C19 F3B F2B -164(3) . 2
C18 C19 F3B F2B 81(3) . 2
F1B C19 F3B F3B 106.0(12) . 2
F2A C19 F3B F3B 143.7(10) 2 2
F2A C19 F3B F3B 43.6(12) . 2
F1A C19 F3B F3B -16(3) . 2
F2B C19 F3B F3B 7.2(14) . 2
F2B C19 F3B F3B 171.5(16) 2 2
C18 C19 F3B F3B -107.8(19) . 2
C22 N20 C21 C21 178.6(6) . 2
C22 N20 C21 C21 153(10) 2 2
C23 N20 C21 C21 55.5(4) . 2
C23 N20 C21 C21 119.9(3) 2 2
C24 N20 C21 C21 -120.9(3) 2 2
C24 N20 C21 C21 -60.9(3) . 2
C21 N20 C21 C25 115.9(5) 2 .
C22 N20 C21 C25 -65.5(7) . .
C22 N20 C21 C25 -91(10) 2 .
C23 N20 C21 C25 171.5(6) . .
C23 N20 C21 C25 -124.2(6) 2 .
C24 N20 C21 C25 -5.0(6) 2 .
C24 N20 C21 C25 55.0(6) . .
C21 N20 C22 C26 97(10) 2 .
C21 N20 C22 C26 -54.9(17) . .
C22 N20 C22 C26 123.7(15) 2 .
C23 N20 C22 C26 65.0(16) . .
C23 N20 C22 C26 -0.7(16) 2 .
C24 N20 C22 C26 -115.8(16) 2 .
C24 N20 C22 C26 -177.2(16) . .
C21 N20 C22 C22 -27(10) 2 2
C21 N20 C22 C22 -178.7(5) . 2
C23 N20 C22 C22 -58.7(3) . 2
C23 N20 C22 C22 -124.4(4) 2 2
C24 N20 C22 C22 120.4(4) 2 2
C24 N20 C22 C22 59.1(3) . 2
C21 N20 C23 C27 -125.0(12) 2 .
C21 N20 C23 C27 177.8(12) . .
C22 N20 C23 C27 53.4(12) . .
C22 N20 C23 C27 0.6(12) 2 .
C23 N20 C23 C27 119.0(11) 2 .
C24 N20 C23 C27 -114(6) 2 .
C24 N20 C23 C27 -64.0(12) . .
C21 N20 C23 C23 116.0(4) 2 2
C21 N20 C23 C23 58.7(3) . 2
C22 N20 C23 C23 -65.6(4) . 2
C22 N20 C23 C23 -118.5(4) 2 2
C24 N20 C23 C23 127(6) 2 2
C24 N20 C23 C23 176.9(4) . 2
C21 N20 C24 C28 -0.1(11) 2 .
C21 N20 C24 C28 58.5(11) . .
C22 N20 C24 C28 -177.2(11) . .
C22 N20 C24 C28 -123.1(12) 2 .
C23 N20 C24 C28 -56.9(11) . .
C23 N20 C24 C28 69(7) 2 .
C24 N20 C24 C28 120.1(11) 2 .
C21 N20 C24 C24 -120.2(3) 2 2
C21 N20 C24 C24 -61.6(3) . 2
C22 N20 C24 C24 62.7(4) . 2
C22 N20 C24 C24 116.8(4) 2 2
C23 N20 C24 C24 -177.0(4) . 2
C23 N20 C24 C24 -51(6) 2 2
