#------------------------------------------------------------------------------
#$Date: 2018-07-12 00:31:41 +0300 (Thu, 12 Jul 2018) $
#$Revision: 208980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/37/7103724.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_7103724
loop_
_publ_author_name
'Lee, Hyun-Jin'
'Brennessel, William W.'
'Lessing, Joshua A.'
'Brucker, William W.'
'Young, Jr., Victor G.'
'Gorun, Sergiu M.'
_publ_section_title
;
 Dome-distortion and fluorine-lined channels: synthesis, and molecular and
 crystal structure of a metal- and C--H bonds-free fluorophthalocyanine
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   13
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1576
_journal_page_last               1577
_journal_paper_doi               10.1039/b303035k
_journal_year                    2003
_chemical_formula_moiety         'C56 H2 F64 N8'
_chemical_formula_sum            'C56 H2 F64 N8'
_chemical_formula_weight         2002.66
_chemical_name_common            02307b
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.311(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.029(6)
_cell_length_b                   27.391(6)
_cell_length_c                   12.749(3)
_cell_measurement_reflns_used    3545
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      4.32
_cell_volume                     9362(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38240
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_correction_T_min  0.9396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0980P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1825
_reflns_number_gt                4420
_reflns_number_total             8482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303035k.txt
_cod_data_source_block           02307b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7103724
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'
'-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
F1 F 0.33615(8) 0.43383(8) 0.47925(18) 0.0392(6) Uani 1 1 d . . .
F2 F 0.27318(8) 0.30292(8) 0.40056(19) 0.0447(6) Uani 1 1 d . . .
F3 F 0.22770(9) 0.34100(10) 0.5585(2) 0.0615(8) Uani 1 1 d . . .
F4 F 0.29247(9) 0.38299(10) 0.61448(19) 0.0517(7) Uani 1 1 d . . .
F5 F 0.29726(11) 0.30563(11) 0.6123(2) 0.0698(9) Uani 1 1 d . . .
F6 F 0.27976(9) 0.40182(10) 0.30234(19) 0.0546(7) Uani 1 1 d . . .
F7 F 0.24457(8) 0.42244(9) 0.4367(2) 0.0506(7) Uani 1 1 d . . .
F8 F 0.21481(9) 0.36409(10) 0.3387(2) 0.0628(8) Uani 1 1 d . . .
F9 F 0.33428(8) 0.24810(8) 0.48174(19) 0.0463(6) Uani 1 1 d . . .
F10 F 0.44802(9) 0.20968(9) 0.4247(2) 0.0520(7) Uani 1 1 d . . .
F11 F 0.44271(9) 0.25742(9) 0.5564(2) 0.0545(7) Uani 1 1 d . . .
F12 F 0.39929(10) 0.19181(9) 0.5369(2) 0.0605(8) Uani 1 1 d . . .
F13 F 0.38845(10) 0.24355(10) 0.2473(2) 0.0570(7) Uani 1 1 d . . .
F14 F 0.35540(9) 0.18515(9) 0.3256(2) 0.0566(7) Uani 1 1 d . . .
F15 F 0.31217(10) 0.24747(10) 0.2717(2) 0.0594(7) Uani 1 1 d . . .
F16 F 0.45843(8) 0.29385(8) 0.3630(2) 0.0448(6) Uani 1 1 d . . .
F17 F 0.56996(9) 0.29567(8) 0.2307(2) 0.0480(7) Uani 1 1 d . . .
F18 F 0.65815(10) 0.25424(9) 0.0137(2) 0.0570(7) Uani 1 1 d . . .
F19 F 0.70457(10) 0.23178(9) 0.2061(2) 0.0570(7) Uani 1 1 d . . .
F20 F 0.63596(11) 0.22569(9) 0.2707(2) 0.0612(8) Uani 1 1 d . . .
F21 F 0.65046(10) 0.17832(9) 0.1445(2) 0.0648(8) Uani 1 1 d . . .
F22 F 0.55390(11) 0.22190(11) 0.1216(3) 0.0773(10) Uani 1 1 d . . .
F23 F 0.58056(12) 0.21458(13) -0.0268(3) 0.0896(11) Uani 1 1 d . . .
F24 F 0.55271(11) 0.28324(13) 0.0176(3) 0.0877(10) Uani 1 1 d . . .
F25 F 0.73353(9) 0.29267(9) 0.0667(2) 0.0543(7) Uani 1 1 d . . .
F26 F 0.75053(12) 0.34476(13) -0.1057(2) 0.0902(11) Uani 1 1 d . . .
F27 F 0.69685(12) 0.39871(11) -0.0763(2) 0.0705(9) Uani 1 1 d . . .
F28 F 0.67325(14) 0.32623(12) -0.1087(2) 0.0818(10) Uani 1 1 d . . .
F29 F 0.77791(9) 0.40960(10) 0.0668(2) 0.0626(8) Uani 1 1 d . . .
F30 F 0.80812(9) 0.33833(10) 0.0971(2) 0.0660(8) Uani 1 1 d . . .
F31 F 0.76910(9) 0.37245(10) 0.2129(2) 0.0564(7) Uani 1 1 d . . .
F32 F 0.69699(8) 0.43248(8) 0.11999(19) 0.0467(6) Uani 1 1 d . . .
N1 N 0.41755(15) 0.5000 0.4365(3) 0.0296(11) Uani 1 2 d S . .
N2 N 0.48152(11) 0.44905(11) 0.3790(2) 0.0300(8) Uani 1 1 d . . .
H2 H 0.5032 0.4715 0.3663 0.036 Uiso 0.50 1 calc PR . .
N3 N 0.52328(11) 0.37712(12) 0.3252(3) 0.0318(8) Uani 1 1 d . . .
N4 N 0.57087(11) 0.44931(11) 0.2908(2) 0.0313(8) Uani 1 1 d . . .
H4 H 0.5540 0.4720 0.3198 0.038 Uiso 0.50 1 calc PR . .
N5 N 0.63103(16) 0.5000 0.2171(4) 0.0335(11) Uani 1 2 d S . .
C1 C 0.43742(13) 0.45763(14) 0.4170(3) 0.0284(9) Uani 1 1 d . . .
C2 C 0.41193(13) 0.41106(13) 0.4260(3) 0.0274(9) Uani 1 1 d . . .
C3 C 0.36528(14) 0.39800(14) 0.4507(3) 0.0332(10) Uani 1 1 d . . .
C4 C 0.34683(14) 0.35095(14) 0.4408(3) 0.0308(9) Uani 1 1 d . . .
C5 C 0.29034(14) 0.34562(15) 0.4467(3) 0.0342(10) Uani 1 1 d . . .
C6 C 0.27678(15) 0.34405(17) 0.5600(4) 0.0413(11) Uani 1 1 d . . .
C7 C 0.25738(16) 0.38443(17) 0.3814(4) 0.0462(11) Uani 1 1 d . . .
C8 C 0.38028(14) 0.31311(14) 0.4170(3) 0.0315(9) Uani 1 1 d . . .
C9 C 0.37178(15) 0.25780(15) 0.4238(3) 0.0374(10) Uani 1 1 d . . .
C10 C 0.41695(16) 0.22924(16) 0.4863(4) 0.0419(11) Uani 1 1 d . . .
C11 C 0.35649(17) 0.23311(16) 0.3148(4) 0.0448(11) Uani 1 1 d . . .
C12 C 0.42697(14) 0.32795(14) 0.3903(3) 0.0337(10) Uani 1 1 d . . .
C13 C 0.44247(13) 0.37554(14) 0.3936(3) 0.0305(9) Uani 1 1 d . . .
C14 C 0.48668(14) 0.40081(14) 0.3643(3) 0.0310(9) Uani 1 1 d . . .
C15 C 0.56072(14) 0.40017(14) 0.2900(3) 0.0293(9) Uani 1 1 d . . .
C16 C 0.59734(14) 0.37538(14) 0.2354(3) 0.0306(9) Uani 1 1 d . . .
C17 C 0.60274(14) 0.32843(15) 0.2027(3) 0.0365(10) Uani 1 1 d . . .
C18 C 0.63792(15) 0.31311(15) 0.1398(3) 0.0358(10) Uani 1 1 d . . .
C19 C 0.63353(16) 0.26081(16) 0.0995(4) 0.0441(11) Uani 1 1 d . . .
C20 C 0.65683(18) 0.22319(16) 0.1824(4) 0.0465(12) Uani 1 1 d . . .
C21 C 0.57871(19) 0.2441(2) 0.0533(5) 0.0643(15) Uani 1 1 d . . .
C22 C 0.67339(14) 0.34948(15) 0.1158(3) 0.0341(10) Uani 1 1 d . . .
C23 C 0.72007(15) 0.34076(16) 0.0583(3) 0.0420(11) Uani 1 1 d . . .
C24 C 0.7103(2) 0.3534(2) -0.0592(4) 0.0587(14) Uani 1 1 d . . .
C25 C 0.76990(17) 0.36660(18) 0.1093(4) 0.0523(13) Uani 1 1 d . . .
C26 C 0.66601(14) 0.39698(15) 0.1450(3) 0.0342(10) Uani 1 1 d . . .
C27 C 0.62855(14) 0.41139(14) 0.2041(3) 0.0310(9) Uani 1 1 d . . .
C28 C 0.61168(14) 0.45738(14) 0.2388(3) 0.0318(9) 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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
C1 N1 C1 123.8(4) 6_565 . ?
C14 N2 C1 109.3(3) . . ?
C14 N2 H2 125.4 . . ?
C1 N2 H2 125.4 . . ?
C15 N3 C14 122.2(3) . . ?
C15 N4 C28 109.0(3) . . ?
C15 N4 H4 125.5 . . ?
C28 N4 H4 125.5 . . ?
C28 N5 C28 123.9(5) . 6_565 ?
N1 C1 N2 128.0(3) . . ?
N1 C1 C2 123.2(3) . . ?
N2 C1 C2 108.7(3) . . ?
C13 C2 C3 119.0(3) . . ?
C13 C2 C1 106.7(3) . . ?
C3 C2 C1 134.1(3) . . ?
F1 C3 C4 119.4(3) . . ?
F1 C3 C2 117.2(3) . . ?
C4 C3 C2 123.2(3) . . ?
C3 C4 C8 117.6(3) . . ?
C3 C4 C5 115.5(3) . . ?
C8 C4 C5 126.6(3) . . ?
F2 C5 C6 105.9(3) . . ?
F2 C5 C4 110.1(3) . . ?
C6 C5 C4 113.9(3) . . ?
F2 C5 C7 102.4(3) . . ?
C6 C5 C7 109.5(3) . . ?
C4 C5 C7 114.2(3) . . ?
F4 C6 F3 108.3(3) . . ?
F4 C6 F5 107.0(4) . . ?
F3 C6 F5 108.0(3) . . ?
F4 C6 C5 112.0(3) . . ?
F3 C6 C5 110.3(4) . . ?
F5 C6 C5 111.1(4) . . ?
F7 C7 F6 107.3(4) . . ?
F7 C7 F8 106.0(3) . . ?
F6 C7 F8 107.0(4) . . ?
F7 C7 C5 114.9(4) . . ?
F6 C7 C5 111.5(3) . . ?
F8 C7 C5 109.8(4) . . ?
C12 C8 C4 116.8(3) . . ?
C12 C8 C9 116.3(3) . . ?
C4 C8 C9 126.8(3) . . ?
F9 C9 C8 110.6(3) . . ?
F9 C9 C11 105.7(3) . . ?
C8 C9 C11 113.8(3) . . ?
F9 C9 C10 102.2(3) . . ?
C8 C9 C10 113.9(3) . . ?
C11 C9 C10 109.7(3) . . ?
F11 C10 F12 108.3(4) . . ?
F11 C10 F10 108.6(3) . . ?
F12 C10 F10 105.5(3) . . ?
F11 C10 C9 111.2(3) . . ?
F12 C10 C9 108.9(3) . . ?
F10 C10 C9 114.0(4) . . ?
F15 C11 F14 108.1(4) . . ?
F15 C11 F13 107.4(4) . . ?
F14 C11 F13 107.9(4) . . ?
F15 C11 C9 111.6(4) . . ?
F14 C11 C9 110.3(4) . . ?
F13 C11 C9 111.4(3) . . ?
F16 C12 C13 118.1(3) . . ?
F16 C12 C8 118.7(3) . . ?
C13 C12 C8 123.2(4) . . ?
C12 C13 C2 119.4(3) . . ?
C12 C13 C14 134.1(4) . . ?
C2 C13 C14 106.4(3) . . ?
N3 C14 N2 128.8(3) . . ?
N3 C14 C13 122.2(4) . . ?
N2 C14 C13 109.0(3) . . ?
N3 C15 N4 128.9(3) . . ?
N3 C15 C16 122.7(4) . . ?
N4 C15 C16 108.3(3) . . ?
C17 C16 C27 119.2(3) . . ?
C17 C16 C15 133.9(4) . . ?
C27 C16 C15 106.4(3) . . ?
F17 C17 C16 116.7(3) . . ?
F17 C17 C18 118.5(4) . . ?
C16 C17 C18 124.8(4) . . ?
C17 C18 C22 115.9(4) . . ?
C17 C18 C19 116.8(4) . . ?
C22 C18 C19 127.2(4) . . ?
F18 C19 C18 111.7(4) . . ?
F18 C19 C20 105.2(3) . . ?
C18 C19 C20 112.8(4) . . ?
F18 C19 C21 101.0(4) . . ?
C18 C19 C21 115.1(4) . . ?
C20 C19 C21 109.9(4) . . ?
F19 C20 F20 108.0(4) . . ?
F19 C20 F21 109.3(3) . . ?
F20 C20 F21 108.0(4) . . ?
F19 C20 C19 109.9(4) . . ?
F20 C20 C19 111.4(3) . . ?
F21 C20 C19 110.2(4) . . ?
F23 C21 F22 107.7(5) . . ?
F23 C21 F24 107.6(5) . . ?
F22 C21 F24 107.9(4) . . ?
F23 C21 C19 109.9(4) . . ?
F22 C21 C19 114.6(5) . . ?
F24 C21 C19 108.8(4) . . ?
C26 C22 C18 118.2(3) . . ?
C26 C22 C23 115.3(4) . . ?
C18 C22 C23 126.5(4) . . ?
F25 C23 C24 107.8(4) . . ?
F25 C23 C22 109.6(3) . . ?
C24 C23 C22 112.2(4) . . ?
F25 C23 C25 101.2(3) . . ?
C24 C23 C25 109.4(4) . . ?
C22 C23 C25 115.8(4) . . ?
F27 C24 F26 108.9(4) . . ?
F27 C24 F28 105.9(4) . . ?
F26 C24 F28 107.3(4) . . ?
F27 C24 C23 112.9(4) . . ?
F26 C24 C23 110.4(4) . . ?
F28 C24 C23 111.1(4) . . ?
F30 C25 F29 107.7(4) . . ?
F30 C25 F31 107.4(4) . . ?
F29 C25 F31 108.8(4) . . ?
F30 C25 C23 109.1(4) . . ?
F29 C25 C23 113.8(4) . . ?
F31 C25 C23 109.8(3) . . ?
F32 C26 C22 120.2(3) . . ?
F32 C26 C27 116.1(3) . . ?
C22 C26 C27 123.7(4) . . ?
C16 C27 C26 117.6(4) . . ?
C16 C27 C28 107.9(3) . . ?
C26 C27 C28 134.4(4) . . ?
N5 C28 N4 127.3(4) . . ?
N5 C28 C27 124.2(4) . . ?
N4 C28 C27 108.4(3) . . ?
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 C3 1.337(4) . ?
F2 C5 1.364(4) . ?
F3 C6 1.327(5) . ?
F4 C6 1.313(5) . ?
F5 C6 1.328(5) . ?
F6 C7 1.328(5) . ?
F7 C7 1.328(5) . ?
F8 C7 1.331(5) . ?
F9 C9 1.355(4) . ?
F10 C10 1.333(5) . ?
F11 C10 1.312(5) . ?
F12 C10 1.332(5) . ?
F13 C11 1.326(5) . ?
F14 C11 1.322(5) . ?
F15 C11 1.313(5) . ?
F16 C12 1.339(4) . ?
F17 C17 1.341(4) . ?
F18 C19 1.363(5) . ?
F19 C20 1.309(5) . ?
F20 C20 1.323(5) . ?
F21 C20 1.324(5) . ?
F22 C21 1.315(6) . ?
F23 C21 1.309(6) . ?
F24 C21 1.330(6) . ?
F25 C23 1.367(5) . ?
F26 C24 1.324(5) . ?
F27 C24 1.303(6) . ?
F28 C24 1.340(6) . ?
F29 C25 1.325(5) . ?
F30 C25 1.316(5) . ?
F31 C25 1.333(5) . ?
F32 C26 1.348(4) . ?
N1 C1 1.316(4) 6_565 ?
N1 C1 1.316(4) . ?
N2 C14 1.344(5) . ?
N2 C1 1.362(4) . ?
N2 H2 0.8800 . ?
N3 C15 1.319(5) . ?
N3 C14 1.332(5) . ?
N4 C15 1.373(5) . ?
N4 C28 1.375(5) . ?
N4 H4 0.8800 . ?
N5 C28 1.323(4) . ?
N5 C28 1.323(4) 6_565 ?
C1 C2 1.461(5) . ?
C2 C13 1.373(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.382(5) . ?
C4 C8 1.433(5) . ?
C4 C5 1.545(5) . ?
C5 C6 1.535(6) . ?
C5 C7 1.558(6) . ?
C8 C12 1.408(5) . ?
C8 C9 1.536(5) . ?
C9 C11 1.553(6) . ?
C9 C10 1.578(6) . ?
C12 C13 1.368(5) . ?
C13 C14 1.470(5) . ?
C15 C16 1.450(5) . ?
C16 C17 1.366(5) . ?
C16 C27 1.389(5) . ?
C17 C18 1.384(5) . ?
C18 C22 1.442(6) . ?
C18 C19 1.522(6) . ?
C19 C20 1.551(6) . ?
C19 C21 1.591(7) . ?
C22 C26 1.374(5) . ?
C22 C23 1.557(5) . ?
C23 C24 1.528(7) . ?
C23 C25 1.586(7) . ?
C26 C27 1.394(5) . ?
C27 C28 1.429(5) . ?
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
N2 H2 N4 0.88 2.26 2.791(4) 119.0 .
N2 H2 N2 0.88 2.26 2.791(6) 118.3 6_565
N4 H4 N4 0.88 2.24 2.777(6) 118.8 6_565
N4 H4 N2 0.88 2.28 2.791(4) 117.4 .
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
C1 N1 C1 N2 3.2(8) 6_565 . . . ?
C1 N1 C1 C2 -171.7(3) 6_565 . . . ?
C14 N2 C1 N1 -176.3(4) . . . . ?
C14 N2 C1 C2 -0.7(4) . . . . ?
N1 C1 C2 C13 176.4(4) . . . . ?
N2 C1 C2 C13 0.6(4) . . . . ?
N1 C1 C2 C3 2.2(7) . . . . ?
N2 C1 C2 C3 -173.6(4) . . . . ?
C13 C2 C3 F1 -178.3(3) . . . . ?
C1 C2 C3 F1 -4.6(7) . . . . ?
C13 C2 C3 C4 -2.5(6) . . . . ?
C1 C2 C3 C4 171.2(4) . . . . ?
F1 C3 C4 C8 -175.9(3) . . . . ?
C2 C3 C4 C8 8.4(6) . . . . ?
F1 C3 C4 C5 9.4(5) . . . . ?
C2 C3 C4 C5 -166.3(4) . . . . ?
C3 C4 C5 F2 158.8(3) . . . . ?
C8 C4 C5 F2 -15.3(5) . . . . ?
C3 C4 C5 C6 -82.5(4) . . . . ?
C8 C4 C5 C6 103.4(5) . . . . ?
C3 C4 C5 C7 44.3(5) . . . . ?
C8 C4 C5 C7 -129.8(4) . . . . ?
F2 C5 C6 F4 178.4(3) . . . . ?
C4 C5 C6 F4 57.4(5) . . . . ?
C7 C5 C6 F4 -71.9(4) . . . . ?
F2 C5 C6 F3 -60.9(4) . . . . ?
C4 C5 C6 F3 178.0(3) . . . . ?
C7 C5 C6 F3 48.8(5) . . . . ?
F2 C5 C6 F5 58.9(4) . . . . ?
C4 C5 C6 F5 -62.2(5) . . . . ?
C7 C5 C6 F5 168.5(3) . . . . ?
F2 C5 C7 F7 143.7(3) . . . . ?
C6 C5 C7 F7 31.7(5) . . . . ?
C4 C5 C7 F7 -97.3(4) . . . . ?
F2 C5 C7 F6 -94.1(4) . . . . ?
C6 C5 C7 F6 153.9(3) . . . . ?
C4 C5 C7 F6 24.9(5) . . . . ?
F2 C5 C7 F8 24.4(4) . . . . ?
C6 C5 C7 F8 -87.6(4) . . . . ?
C4 C5 C7 F8 143.4(3) . . . . ?
C3 C4 C8 C12 -9.2(6) . . . . ?
C5 C4 C8 C12 164.8(4) . . . . ?
C3 C4 C8 C9 167.1(4) . . . . ?
C5 C4 C8 C9 -18.9(7) . . . . ?
C12 C8 C9 F9 160.0(3) . . . . ?
C4 C8 C9 F9 -16.3(6) . . . . ?
C12 C8 C9 C11 -81.2(5) . . . . ?
C4 C8 C9 C11 102.5(5) . . . . ?
C12 C8 C9 C10 45.5(5) . . . . ?
C4 C8 C9 C10 -130.7(4) . . . . ?
F9 C9 C10 F11 -92.3(4) . . . . ?
C8 C9 C10 F11 27.0(5) . . . . ?
C11 C9 C10 F11 156.0(3) . . . . ?
F9 C9 C10 F12 27.0(4) . . . . ?
C8 C9 C10 F12 146.4(4) . . . . ?
C11 C9 C10 F12 -84.7(4) . . . . ?
F9 C9 C10 F10 144.6(3) . . . . ?
C8 C9 C10 F10 -96.1(4) . . . . ?
C11 C9 C10 F10 32.8(5) . . . . ?
F9 C9 C11 F15 54.6(4) . . . . ?
C8 C9 C11 F15 -67.0(4) . . . . ?
C10 C9 C11 F15 164.1(3) . . . . ?
F9 C9 C11 F14 -65.6(4) . . . . ?
C8 C9 C11 F14 172.9(3) . . . . ?
C10 C9 C11 F14 43.9(4) . . . . ?
F9 C9 C11 F13 174.7(3) . . . . ?
C8 C9 C11 F13 53.1(5) . . . . ?
C10 C9 C11 F13 -75.8(4) . . . . ?
C4 C8 C12 F16 -177.1(3) . . . . ?
C9 C8 C12 F16 6.3(5) . . . . ?
C4 C8 C12 C13 4.8(6) . . . . ?
C9 C8 C12 C13 -171.9(4) . . . . ?
F16 C12 C13 C2 -177.1(3) . . . . ?
C8 C12 C13 C2 1.1(6) . . . . ?
F16 C12 C13 C14 6.4(7) . . . . ?
C8 C12 C13 C14 -175.4(4) . . . . ?
C3 C2 C13 C12 -2.4(6) . . . . ?
C1 C2 C13 C12 -177.7(4) . . . . ?
C3 C2 C13 C14 175.0(3) . . . . ?
C1 C2 C13 C14 -0.3(4) . . . . ?
C15 N3 C14 N2 -2.8(6) . . . . ?
C15 N3 C14 C13 173.8(4) . . . . ?
C1 N2 C14 N3 177.5(4) . . . . ?
C1 N2 C14 C13 0.6(4) . . . . ?
C12 C13 C14 N3 -0.5(7) . . . . ?
C2 C13 C14 N3 -177.4(4) . . . . ?
C12 C13 C14 N2 176.7(4) . . . . ?
C2 C13 C14 N2 -0.2(4) . . . . ?
C14 N3 C15 N4 3.5(6) . . . . ?
C14 N3 C15 C16 -172.1(4) . . . . ?
C28 N4 C15 N3 -175.5(4) . . . . ?
C28 N4 C15 C16 0.5(4) . . . . ?
N3 C15 C16 C17 3.7(7) . . . . ?
N4 C15 C16 C17 -172.7(4) . . . . ?
N3 C15 C16 C27 175.9(4) . . . . ?
N4 C15 C16 C27 -0.4(4) . . . . ?
C27 C16 C17 F17 -176.6(4) . . . . ?
C15 C16 C17 F17 -5.2(7) . . . . ?
C27 C16 C17 C18 0.5(7) . . . . ?
C15 C16 C17 C18 172.0(4) . . . . ?
F17 C17 C18 C22 -177.6(4) . . . . ?
C16 C17 C18 C22 5.3(6) . . . . ?
F17 C17 C18 C19 5.2(6) . . . . ?
C16 C17 C18 C19 -171.9(4) . . . . ?
C17 C18 C19 F18 160.0(4) . . . . ?
C22 C18 C19 F18 -16.8(6) . . . . ?
C17 C18 C19 C20 -81.7(5) . . . . ?
C22 C18 C19 C20 101.5(5) . . . . ?
C17 C18 C19 C21 45.5(6) . . . . ?
C22 C18 C19 C21 -131.3(5) . . . . ?
F18 C19 C20 F19 60.4(4) . . . . ?
C18 C19 C20 F19 -61.6(5) . . . . ?
C21 C19 C20 F19 168.4(4) . . . . ?
F18 C19 C20 F20 -179.9(4) . . . . ?
C18 C19 C20 F20 58.0(5) . . . . ?
C21 C19 C20 F20 -71.9(5) . . . . ?
F18 C19 C20 F21 -60.1(4) . . . . ?
C18 C19 C20 F21 177.9(3) . . . . ?
C21 C19 C20 F21 47.9(5) . . . . ?
F18 C19 C21 F23 23.8(5) . . . . ?
C18 C19 C21 F23 144.4(4) . . . . ?
C20 C19 C21 F23 -86.9(5) . . . . ?
F18 C19 C21 F22 145.3(4) . . . . ?
C18 C19 C21 F22 -94.1(5) . . . . ?
C20 C19 C21 F22 34.6(6) . . . . ?
F18 C19 C21 F24 -93.8(5) . . . . ?
C18 C19 C21 F24 26.8(6) . . . . ?
C20 C19 C21 F24 155.5(4) . . . . ?
C17 C18 C22 C26 -8.0(6) . . . . ?
C19 C18 C22 C26 168.9(4) . . . . ?
C17 C18 C22 C23 172.6(4) . . . . ?
C19 C18 C22 C23 -10.6(7) . . . . ?
C26 C22 C23 F25 158.8(4) . . . . ?
C18 C22 C23 F25 -21.7(6) . . . . ?
C26 C22 C23 C24 -81.5(5) . . . . ?
C18 C22 C23 C24 98.0(5) . . . . ?
C26 C22 C23 C25 45.1(5) . . . . ?
C18 C22 C23 C25 -135.4(4) . . . . ?
F25 C23 C24 F27 179.6(4) . . . . ?
C22 C23 C24 F27 58.9(6) . . . . ?
C25 C23 C24 F27 -71.1(5) . . . . ?
F25 C23 C24 F26 -58.2(5) . . . . ?
C22 C23 C24 F26 -178.9(4) . . . . ?
C25 C23 C24 F26 51.1(6) . . . . ?
F25 C23 C24 F28 60.7(5) . . . . ?
C22 C23 C24 F28 -60.0(5) . . . . ?
C25 C23 C24 F28 170.0(4) . . . . ?
F25 C23 C25 F30 26.9(5) . . . . ?
C24 C23 C25 F30 -86.8(5) . . . . ?
C22 C23 C25 F30 145.2(4) . . . . ?
F25 C23 C25 F29 147.1(3) . . . . ?
C24 C23 C25 F29 33.5(5) . . . . ?
C22 C23 C25 F29 -94.5(4) . . . . ?
F25 C23 C25 F31 -90.6(4) . . . . ?
C24 C23 C25 F31 155.7(4) . . . . ?
C22 C23 C25 F31 27.7(5) . . . . ?
C18 C22 C26 F32 -177.1(4) . . . . ?
C23 C22 C26 F32 2.4(6) . . . . ?
C18 C22 C26 C27 5.5(6) . . . . ?
C23 C22 C26 C27 -175.0(4) . . . . ?
C17 C16 C27 C26 -3.5(6) . . . . ?
C15 C16 C27 C26 -177.1(4) . . . . ?
C17 C16 C27 C28 173.8(4) . . . . ?
C15 C16 C27 C28 0.2(4) . . . . ?
F32 C26 C27 C16 -177.1(3) . . . . ?
C22 C26 C27 C16 0.4(6) . . . . ?
F32 C26 C27 C28 6.5(7) . . . . ?
C22 C26 C27 C28 -176.0(4) . . . . ?
C28 N5 C28 N4 -3.4(9) 6_565 . . . ?
C28 N5 C28 C27 171.8(3) 6_565 . . . ?
C15 N4 C28 N5 175.4(4) . . . . ?
C15 N4 C28 C27 -0.4(4) . . . . ?
C16 C27 C28 N5 -175.8(4) . . . . ?
C26 C27 C28 N5 0.8(8) . . . . ?
C16 C27 C28 N4 0.2(4) . . . . ?
C26 C27 C28 N4 176.8(4) . . . . ?
