#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:08:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178422 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/43/4024319.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_4024319
loop_
_publ_author_name
'Kelong Zhu'
'Shijun Li'
'Feng Wang'
'Feihe Huang'
_publ_contact_author_address
;
 Department of Chemistry
 Zhejiang University
 Hangzhou 310027, P. R. China
;
_publ_contact_author_email       fhuang@zju.edu.cn
_publ_contact_author_fax         86-571-87953189
_publ_contact_author_name        'Feihe Huang'
_publ_contact_author_phone       86-571-87953189
_publ_section_title
;
Anion-Controlled Ion-Pair Recognition of Paraquat by a
Bis(m-phenylene)-32-crown-10 Derivative Heteroditopic Host
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1322
_journal_page_last               1328
_journal_paper_doi               10.1021/jo802683d
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C62 H70 F6 N4 O18'
_chemical_formula_sum            'C62 H70 F6 N4 O18'
_chemical_formula_weight         1273.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 109.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.399(6)
_cell_length_b                   11.476(2)
_cell_length_c                   20.644(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6574(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32531
_diffrn_reflns_theta_full        26.926
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       18(12)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2186
_refine_ls_R_factor_gt           0.1612
_refine_ls_shift/su_max          0.000107
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 6.02 7.28 1.39 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3031
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.2573
_reflns_limit_h_max              36
_reflns_limit_h_min              -37
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4689
_reflns_number_total             7485
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1612
_oxford_refine_ls_scale          0.07396(5)
_oxford_reflns_number_all        7471
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            jo802683d_si_001_3.cif
_cod_data_source_block           2-3c
_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 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4024319
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+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
C1 C 0.1200(2) 0.6096(5) 0.0852(3) 0.0809 1.0000 Uani . . . . . . .
C2 C 0.1318(3) 0.7172(6) 0.0724(4) 0.1216 1.0000 Uani . . . . . . .
C3 C 0.0994(3) 0.7926(7) 0.0303(5) 0.1514 1.0000 Uani . . . . . . .
H3 H 0.1093 0.8671 0.0232 0.0500 1.0000 Uiso R . . . . . .
C4 C 0.0535(3) 0.7572(9) -0.0018(5) 0.1368 1.0000 Uani . . . . . . .
H4 H 0.0318 0.8087 -0.0310 0.0500 1.0000 Uiso R . . . . . .
C5 C 0.0410(3) 0.6525(10) 0.0098(5) 0.1404 1.0000 Uani . . . . . . .
H5 H 0.0095 0.6277 -0.0124 0.0500 1.0000 Uiso R . . . . . .
C6 C 0.0721(3) 0.5795(7) 0.0533(4) 0.1194 1.0000 Uani . . . . . . .
H6 H 0.0615 0.5068 0.0622 0.0500 1.0000 Uiso R . . . . . .
C8 C 0.1909(2) 0.5487(5) 0.1828(3) 0.0775 1.0000 Uani . . . . . . .
C10 C 0.2482(2) 0.4611(6) 0.2817(3) 0.0888 1.0000 Uani . . . . . . .
H10A H 0.2674 0.5303 0.2830 0.0500 1.0000 Uiso R . . . . . .
H10B H 0.2697 0.3921 0.2871 0.0500 1.0000 Uiso . . . . . . .
C14 C 0.1398(3) 0.8232(7) 0.2654(4) 0.1181 1.0000 Uani . . . . . . .
H14A H 0.1169 0.8818 0.2668 0.0500 1.0000 Uiso R . . . . . .
H14B H 0.1228 0.7556 0.2457 0.0500 1.0000 Uiso . . . . . . .
H14C H 0.1576 0.8526 0.2359 0.0500 1.0000 Uiso . . . . . . .
C16 C 0.1724(2) 0.8036(4) 0.3348(3) 0.0738 1.0000 Uani . . . . . . .
C17 C 0.2164(2) 0.7667(5) 0.3435(3) 0.0847 1.0000 Uani . . . . . . .
H17 H 0.2265 0.7550 0.3058 0.0500 1.0000 Uiso R . . . . . .
C18 C 0.2479(2) 0.7470(4) 0.4081(3) 0.0759 1.0000 Uani . . . . . . .
H18 H 0.2790 0.7206 0.4142 0.0500 1.0000 Uiso R . . . . . .
C19 C 0.2340(2) 0.7635(5) 0.4644(3) 0.0805 1.0000 Uani . . . . . . .
C20 C 0.1875(3) 0.8035(8) 0.4533(4) 0.1356 1.0000 Uani . . . . . . .
H20 H 0.1764 0.8163 0.4900 0.0500 1.0000 Uiso R . . . . . .
C21 C 0.1581(3) 0.8217(8) 0.3864(4) 0.1315 1.0000 Uani . . . . . . .
H21 H 0.1274 0.8517 0.3793 0.0500 1.0000 Uiso R . . . . . .
C22 C 0.23083(18) 0.4624(4) 0.3425(3) 0.0715 1.0000 Uani . . . . . . .
C23 C 0.2614(2) 0.4323(4) 0.4057(3) 0.0775 1.0000 Uani . . . . . . .
H23 H 0.2928 0.4098 0.4105 0.0500 1.0000 Uiso R . . . . . .
C24 C 0.2462(2) 0.4351(5) 0.4633(3) 0.0785 1.0000 Uani . . . . . . .
C25 C 0.2009(2) 0.4707(5) 0.4567(3) 0.0919 1.0000 Uani . . . . . . .
H25 H 0.1902 0.4721 0.4944 0.0500 1.0000 Uiso R . . . . . .
C26 C 0.1704(2) 0.5042(5) 0.3925(4) 0.0897 1.0000 Uani . . . . . . .
C27 C 0.1858(2) 0.4977(5) 0.3361(3) 0.0851 1.0000 Uani . . . . . . .
H27 H 0.1642 0.5173 0.2933 0.0500 1.0000 Uiso R . . . . . .
C28 C 0.4258(6) 0.4085(10) 0.6672(7) 0.2622 1.0000 Uani . . . . . . .
H28A H 0.4285 0.4251 0.7145 0.0500 1.0000 Uiso R . . . . . .
H28B H 0.4548 0.3648 0.6738 0.0500 1.0000 Uiso . . . . . . .
C30 C 0.1051(4) 0.5503(13) 0.4282(7) 0.2286 1.0000 Uani . . . . . . .
H30A H 0.1250 0.6023 0.4631 0.0500 1.0000 Uiso R . . . . . .
H30B H 0.1069 0.4841 0.4560 0.0500 1.0000 Uiso . . . . . . .
C31 C 0.0587(5) 0.6231(16) 0.4066(9) 0.2434 1.0000 Uani . . . . . . .
H31A H 0.0422 0.5800 0.3651 0.0500 1.0000 Uiso R . . . . . .
H31B H 0.0368 0.6077 0.4296 0.0500 1.0000 Uiso . . . . . . .
C33 C 0.0224(3) 0.8228(17) 0.3702(6) 0.2739 1.0000 Uani . . . . . . .
H33A H 0.0158 0.8405 0.4121 0.0500 1.0000 Uiso R . . . . . .
H33B H -0.0076 0.7778 0.3365 0.0500 1.0000 Uiso . . . . . . .
C34 C 0.0349(6) 0.9247(10) 0.3406(7) 0.2349 1.0000 Uani . . . . . . .
H34A H 0.0341 0.9011 0.2952 0.0500 1.0000 Uiso R . . . . . .
H34B H 0.0074 0.9731 0.3318 0.0500 1.0000 Uiso . . . . . . .
C36 C 0.3684(3) 0.7205(7) 0.3734(4) 0.1068 1.0000 Uani . . . . . . .
C37 C 0.3940(3) 0.6115(7) 0.3910(5) 0.1164 1.0000 Uani . . . . . . .
C39 C 0.2700(3) 0.3995(6) 0.5841(3) 0.1053 1.0000 Uani . . . . . . .
H39A H 0.2647 0.4785 0.5966 0.0500 1.0000 Uiso R . . . . . .
H39B H 0.2407 0.3535 0.5793 0.0500 1.0000 Uiso . . . . . . .
C40 C 0.3091(4) 0.3481(9) 0.6382(4) 0.1389 1.0000 Uani . . . . . . .
H40A H 0.3008 0.3393 0.6796 0.0500 1.0000 Uiso R . . . . . .
H40B H 0.3158 0.2714 0.6229 0.0500 1.0000 Uiso . . . . . . .
C41 C 0.3835(8) 0.392(2) 0.6318(16) 0.5475 1.0000 Uani . . . . . . .
H41A H 0.3856 0.3240 0.6609 0.0500 1.0000 Uiso R . . . . . .
H41B H 0.3815 0.3142 0.5997 0.0500 1.0000 Uiso . . . . . . .
F1 F 0.3822(15) 0.539(3) 0.3447(13) 0.3668 0.5000 Uani . . . . . . .
F2 F 0.4389(4) 0.6119(15) 0.4195(15) 0.1532 0.5000 Uani . . . . . . .
F4 F 0.3754(7) 0.5682(16) 0.4439(12) 0.1804 0.5000 Uani . . . . . . .
N1 N 0.15216(19) 0.5274(4) 0.1254(3) 0.0938 1.0000 Uani . . . . . . .
N2 N 0.21163(18) 0.4536(4) 0.2155(2) 0.0922 1.0000 Uani . . . . . . .
H221 H 0.2029 0.3866 0.1969 0.0500 1.0000 Uiso R . . . . . .
O1 O 0.28071(16) 0.3992(4) 0.5222(2) 0.1005 1.0000 Uani . . . . . . .
O2 O 0.3506(3) 0.4191(7) 0.6512(3) 0.1483 1.0000 Uani . . . . . . .
O3 O 0.3843(5) 0.7976(7) 0.4069(6) 0.3162 1.0000 Uani . . . . . . .
O4 O 0.3318(3) 0.7275(6) 0.3295(4) 0.1747 1.0000 Uani . . . . . . .
O5 O 0.12554(18) 0.5483(5) 0.3813(3) 0.1374 1.0000 Uani . . . . . . .
O6 O 0.0620(3) 0.7321(10) 0.3846(6) 0.2398 1.0000 Uani . . . . . . .
O7 O 0.0655(3) 0.9854(13) 0.3551(6) 0.2101 1.0000 Uani . . . . . . .
O8 O 0.20435(15) 0.6498(4) 0.20023(19) 0.0915 1.0000 Uani . . . . . . .
O16 O 0.0417(9) 0.400(3) 0.2110(9) 0.5909 1.0000 Uani . . . . . . .
H1 H 0.1452 0.4524 0.1275 0.0500 1.0000 Uiso R . . . . . .
H13 H 0.1565 0.7479 0.0995 0.0500 1.0000 Uiso R . . . . . .
F5 F 0.4312(10) 0.618(3) 0.3650(19) 0.2492 0.5000 Uani . . . . . . .
F3 F 0.4160(16) 0.5907(13) 0.4524(9) 0.2381 0.5000 Uani . . . . . . .
F7 F 0.3706(6) 0.5254(10) 0.3634(10) 0.1799 0.5000 Uani . . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 115.3(6) yes
C2 . C1 . N1 . 125.0(6) yes
C6 . C1 . N1 . 119.7(6) yes
C1 . C2 . C3 . 122.7(7) yes
C1 . C2 . H13 . 119.1 no
C3 . C2 . H13 . 115.4 no
C2 . C3 . H3 . 119.6 no
C2 . C3 . C4 . 119.6(8) yes
H3 . C3 . C4 . 120.8 no
C3 . C4 . H4 . 119.0 no
C3 . C4 . C5 . 118.9(8) yes
H4 . C4 . C5 . 122.0 no
C4 . C5 . H5 . 119.1 no
C4 . C5 . C6 . 121.8(8) yes
H5 . C5 . C6 . 119.1 no
C1 . C6 . C5 . 121.6(7) yes
C1 . C6 . H6 . 118.9 no
C5 . C6 . H6 . 119.5 no
N1 . C8 . N2 . 114.0(5) yes
N1 . C8 . O8 . 120.9(6) yes
N2 . C8 . O8 . 125.1(5) yes
H10 . C10 . H10 . 107.7 no
H10 . C10 . C22 . 108.9 no
H10 . C10 . C22 . 107.1 no
H10 . C10 . N2 . 108.7 no
H10 . C10 . N2 . 107.9 no
C22 . C10 . N2 . 116.2(5) yes
H14 . C14 . H14 . 108.2 no
H14 . C14 . H14 . 107.4 no
H14 . C14 . H14 . 109.2 no
H14 . C14 . C16 . 108.7 no
H14 . C14 . C16 . 112.5 no
H14 . C14 . C16 . 110.6 no
C14 . C16 . C17 . 118.9(5) yes
C14 . C16 . C21 . 120.1(6) yes
C17 . C16 . C21 . 121.0(5) yes
C16 . C17 . H17 . 120.1 no
C16 . C17 . C18 . 120.4(5) yes
H17 . C17 . C18 . 119.5 no
C17 . C18 . H18 . 120.3 no
C17 . C18 . C19 . 120.6(5) yes
H18 . C18 . C19 . 119.1 no
C19 4_566 C19 . C18 . 122.7(6) yes
C19 4_566 C19 . C20 . 119.9(6) yes
C18 . C19 . C20 . 117.4(5) yes
C19 . C20 . H20 . 120.6 no
C19 . C20 . C21 . 118.3(6) yes
H20 . C20 . C21 . 121.1 no
C20 . C21 . C16 . 122.3(6) yes
C20 . C21 . H21 . 117.9 no
C16 . C21 . H21 . 119.7 no
C10 . C22 . C23 . 119.9(5) yes
C10 . C22 . C27 . 121.0(5) yes
C23 . C22 . C27 . 119.1(5) yes
C22 . C23 . H23 . 119.4 no
C22 . C23 . C24 . 120.8(5) yes
H23 . C23 . C24 . 119.8 no
C23 . C24 . C25 . 119.9(5) yes
C23 . C24 . O1 . 113.4(5) yes
C25 . C24 . O1 . 126.7(5) yes
C24 . C25 . H25 . 120.8 no
C24 . C25 . C26 . 119.0(5) yes
H25 . C25 . C26 . 120.2 no
C25 . C26 . C27 . 120.0(5) yes
C25 . C26 . O5 . 123.5(6) yes
C27 . C26 . O5 . 116.5(6) yes
C26 . C27 . C22 . 121.2(5) yes
C26 . C27 . H27 . 118.4 no
C22 . C27 . H27 . 120.4 no
O7 4_566 C28 . H28 . 101.7 no
O7 4_566 C28 . H28 . 105.0 no
H28 . C28 . H28 . 100.7 no
O7 4_566 C28 . C41 . 102.0(16) yes
H28 . C28 . C41 . 111.0 no
H28 . C28 . C41 . 132.5 no
H30 . C30 . H30 . 98.3 no
H30 . C30 . C31 . 98.0 no
H30 . C30 . C31 . 118.7 no
H30 . C30 . O5 . 104.6 no
H30 . C30 . O5 . 119.6 no
C31 . C30 . O5 . 112.3(8) yes
C30 . C31 . H31 . 96.7 no
C30 . C31 . H31 . 116.4 no
H31 . C31 . H31 . 97.1 no
C30 . C31 . O6 . 116.7(10) yes
H31 . C31 . O6 . 104.3 no
H31 . C31 . O6 . 119.1 no
H33 . C33 . H33 . 108.6 no
H33 . C33 . C34 . 111.5 no
H33 . C33 . C34 . 113.4 no
H33 . C33 . O6 . 109.6 no
H33 . C33 . O6 . 102.3 no
C34 . C33 . O6 . 111.0(9) yes
C33 . C34 . H34 . 105.0 no
C33 . C34 . H34 . 103.8 no
H34 . C34 . H34 . 103.3 no
C33 . C34 . O7 . 135.3(12) yes
H34 . C34 . O7 . 101.3 no
H34 . C34 . O7 . 104.5 no
C37 . C36 . O3 . 116.7(8) yes
C37 . C36 . O4 . 122.0(8) yes
O3 . C36 . O4 . 121.1(9) yes
C36 . C37 . F1 . 113.8(14) yes
C36 . C37 . F2 . 119.7(11) yes
F1 . C37 . F2 . 110(2) yes
C36 . C37 . F4 . 101.0(10) yes
F1 . C37 . F4 . 106(2) yes
F2 . C37 . F4 . 104.3(16) yes
C36 . C37 . F5 . 105.9(15) yes
F1 . C37 . F5 . 78(2) yes
F2 . C37 . F5 . 48.0(11) yes
F4 . C37 . F5 . 148.7(16) yes
C36 . C37 . F3 . 118.5(13) yes
F1 . C37 . F3 . 125.5(17) yes
F2 . C37 . F3 . 53.8(16) yes
F4 . C37 . F3 . 50.9(19) yes
F5 . C37 . F3 . 101(2) yes
C36 . C37 . F7 . 114.5(10) yes
F1 . C37 . F7 . 29(3) yes
F2 . C37 . F7 . 123.9(13) yes
F4 . C37 . F7 . 77.6(14) yes
F5 . C37 . F7 . 104.7(19) yes
F3 . C37 . F7 . 110.0(15) yes
H39 . C39 . H39 . 108.2 no
H39 . C39 . C40 . 109.6 no
H39 . C39 . C40 . 107.8 no
H39 . C39 . O1 . 110.4 no
H39 . C39 . O1 . 110.9 no
C40 . C39 . O1 . 110.0(6) yes
C39 . C40 . H40 . 111.0 no
C39 . C40 . H40 . 108.3 no
H40 . C40 . H40 . 109.0 no
C39 . C40 . O2 . 109.2(7) yes
H40 . C40 . O2 . 110.2 no
H40 . C40 . O2 . 109.1 no
C28 . C41 . H41 . 85.0 no
C28 . C41 . H41 . 109.1 no
H41 . C41 . H41 . 72.9 no
C28 . C41 . O2 . 122(3) yes
H41 . C41 . O2 . 84.2 no
H41 . C41 . O2 . 121.7 no
C37 . F1 . F5 . 55.0(15) yes
C37 . F2 . F5 . 71.6(18) yes
C37 . F2 . F3 . 62.4(13) yes
F5 . F2 . F3 . 133(3) yes
C37 . F4 . F3 . 54.9(11) yes
C37 . F4 . F7 . 45.2(8) yes
F3 . F4 . F7 . 87.8(16) yes
C1 . N1 . C8 . 126.9(5) yes
C1 . N1 . H1 . 124.0 no
C8 . N1 . H1 . 105.8 no
C10 . N2 . C8 . 120.7(5) yes
C10 . N2 . H221 . 119.8 no
C8 . N2 . H221 . 119.4 no
C39 . O1 . C24 . 118.9(5) yes
C40 . O2 . C41 . 121.4(14) yes
C26 . O5 . C30 . 122.8(7) yes
C33 . O6 . C31 . 124.7(10) yes
C28 4_566 O7 . C34 . 135.0(13) yes
C37 . F5 . F1 . 47.4(14) yes
C37 . F5 . F2 . 60.4(18) yes
F1 . F5 . F2 . 96(3) yes
C37 . F3 . F4 . 74.2(18) yes
C37 . F3 . F2 . 63.8(13) yes
F4 . F3 . F2 . 137(2) yes
F4 . F7 . C37 . 57.3(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.332(9) yes
C1 . C6 . 1.386(9) yes
C1 . N1 . 1.399(8) yes
C2 . C3 . 1.366(10) yes
C2 . H13 . 0.834 no
C3 . H3 . 0.930 no
C3 . C4 . 1.353(11) yes
C4 . H4 . 0.930 no
C4 . C5 . 1.303(11) yes
C5 . H5 . 0.930 no
C5 . C6 . 1.342(11) yes
C6 . H6 . 0.930 no
C8 . N1 . 1.367(7) yes
C8 . N2 . 1.321(7) yes
C8 . O8 . 1.241(6) yes
C10 . H10 . 0.970 no
C10 . H10 . 0.996 no
C10 . C22 . 1.503(8) yes
C10 . N2 . 1.437(7) yes
C14 . H14 . 0.960 no
C14 . H14 . 0.939 no
C14 . H14 . 0.984 no
C14 . C16 . 1.453(9) yes
C16 . C17 . 1.316(8) yes
C16 . C21 . 1.286(8) yes
C17 . H17 . 0.930 no
C17 . C18 . 1.367(8) yes
C18 . H18 . 0.930 no
C18 . C19 . 1.368(7) yes
C19 . C19 4_566 1.493(11) yes
C19 . C20 . 1.386(8) yes
C20 . H20 . 0.930 no
C20 . C21 . 1.382(10) yes
C21 . H21 . 0.930 no
C22 . C23 . 1.362(7) yes
C22 . C27 . 1.349(7) yes
C23 . H23 . 0.930 no
C23 . C24 . 1.403(7) yes
C24 . C25 . 1.356(8) yes
C24 . O1 . 1.364(6) yes
C25 . H25 . 0.930 no
C25 . C26 . 1.386(8) yes
C26 . C27 . 1.384(8) yes
C26 . O5 . 1.358(7) yes
C27 . H27 . 0.930 no
C28 . O7 4_566 1.356(18) yes
C28 . H28 . 0.970 no
C28 . H28 . 0.958 no
C28 . C41 . 1.23(2) yes
C30 . H30 . 0.970 no
C30 . H30 . 0.943 no
C30 . C31 . 1.535(14) yes
C30 . O5 . 1.297(10) yes
C31 . H31 . 0.970 no
C31 . H31 . 0.934 no
C31 . O6 . 1.344(16) yes
C33 . H33 . 0.970 no
C33 . H33 . 1.059 no
C33 . C34 . 1.42(2) yes
C33 . O6 . 1.516(15) yes
C34 . H34 . 0.970 no
C34 . H34 . 0.948 no
C34 . O7 . 1.097(16) yes
C36 . C37 . 1.443(11) yes
C36 . O3 . 1.126(10) yes
C36 . O4 . 1.156(9) yes
C37 . F1 . 1.231(19) yes
C37 . F2 . 1.257(16) yes
C37 . F4 . 1.459(18) yes
C37 . F5 . 1.37(3) yes
C37 . F3 . 1.241(15) yes
C37 . F7 . 1.231(12) yes
C39 . H39 . 0.970 no
C39 . H39 . 0.989 no
C39 . C40 . 1.438(11) yes
C39 . O1 . 1.413(7) yes
C40 . H40 . 0.970 no
C40 . H40 . 0.976 no
C40 . O2 . 1.417(12) yes
C41 . H41 . 0.970 no
C41 . H41 . 1.098 no
C41 . O2 . 1.20(2) yes
F1 . F5 . 1.63(5) yes
F2 . F5 . 1.07(3) yes
F2 . F3 . 1.13(3) yes
F4 . F3 . 1.18(4) yes
F4 . F7 . 1.69(3) yes
N1 . H1 . 0.889 no
N2 . H221 . 0.860 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C17 . H17 . O8 . 141 0.93 2.39 3.160(13) yes
C21 . H21 . O6 . 122 0.93 2.40 2.995(13) yes
C21 . H21 . O7 . 159 0.93 2.31 3.193(13) yes
N2 . H221 . O4 7_545 162 0.86 2.08 2.906(13) yes
N1 . H1 . O3 7_545 157 0.89 2.00 2.841(13) yes
C2 . H13 . O8 . 121 0.83 2.37 2.897(13) yes
