#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/22/7152269.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_7152269
loop_
_publ_author_name
'Bullough, Emma K.'
'Kilner, Colin A.'
'Little, Marc A.'
'Willans, Charlotte E.'
_publ_section_title
;
 Tetrakis(methylimidazole) and tetrakis(methylimidazolium) calix[4]arenes:
 competitive anion binding and deprotonation.
;
_journal_issue                   14
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2824
_journal_page_last               2829
_journal_paper_doi               10.1039/c2ob07025a
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C26 H37.5 Br2 N4 O4'
_chemical_formula_weight         629.92
_chemical_name_systematic
;
?
;
_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                 130.147(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.580(2)
_cell_length_b                   39.483(5)
_cell_length_c                   11.7189(15)
_cell_measurement_reflns_used    8128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.569
_cell_measurement_theta_min      2.3255
_cell_volume                     6217.7(14)
_computing_cell_refinement
;
APEX 2 sofware, Bruker Nonius 2004
;
_computing_data_collection
;
APEX 2 software, Bruker Nonius 2004
;
_computing_data_reduction
;
SAINT- Bruker Integration program embedded in
APEX 2 software, Bruker Nonius 2004
;
_computing_molecular_graphics    'ORTEP-III Version 1.08 (Farrugia, 2005)'
_computing_publication_material
;
enCIFer: A program for viewing, editing and visualising CIFs.
F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler,
J. Applied cryst., 37, 331-334, 2004
;
_computing_structure_refinement
;
SHELXS-97 (Sheldrick, G. M. Acta Cryst (2008). A64, 112)
Xseed (L. J. Barbour, J. Supramol. Chem., 2003, 1, 189.)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, G. M. Acta Cryst (2008). A64, 112)
Xseed (L. J. Barbour, J. Supramol. Chem., 2003, 1, 189.)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean
;
120 microns
;
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'ApexII camera'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator
;
Mach3 kappa-type 4-circle goniostat.
;
_diffrn_radiation_source
;
Bruker Nonius FR591 rotating anode generator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36400
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.6927
_exptl_absorpt_correction_T_min  0.3762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
See Sheldrick G.M. (2002). SADABS.
University of Gottingen, Germany.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.846
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0628
_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)+(0.1055P)²+25.6386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                4045
_reflns_number_total             6240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob07025a.txt
_cod_data_source_block           EB411MX8
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6217.9(14)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C26 H37.50 Br2 N4 O4'
_cod_database_code               7152269
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
Br1 Br 0.0000 0.12440(2) 0.0000 0.0445(3) Uani 1 2 d S . .
Br2 Br 0.33218(9) 0.5000 0.25635(12) 0.0604(3) Uani 1 2 d S . .
Br3 Br 0.0000 0.35104(3) 0.5000 0.0505(3) Uani 1 2 d S . .
Br4 Br 0.0000 0.35068(3) 0.0000 0.0487(3) Uani 1 2 d S . .
O1 O 0.4070(3) 0.22989(9) 0.2922(4) 0.0295(8) Uani 1 1 d . . .
H1 H 0.4693 0.2290 0.3471 0.035 Uiso 1 1 calc R . .
O2 O 0.3917(3) 0.22847(9) 0.5057(4) 0.0310(8) Uani 1 1 d . . .
H2 H 0.3868 0.2272 0.4296 0.037 Uiso 1 1 calc R . .
O3 O 0.0769(7) 0.4189(2) 0.4436(11) 0.119(3) Uani 1 1 d . . .
H3A H 0.1063 0.4134 0.4115 0.143 Uiso 1 1 calc R . .
O4 O 0.5000 0.3387(4) 0.5000 0.173(6) Uani 1 2 d S . .
H4 H 0.4395 0.3436 0.4311 0.207 Uiso 0.50 1 d P . .
C27B C 0.1458(14) 0.5000 0.328(2) 0.121(6) Uani 0.43 2 d SP A 2
H27A H 0.1241 0.5226 0.2825 0.181 Uiso 0.43 1 calc PR A 2
H27B H 0.1130 0.4941 0.3680 0.181 Uiso 0.43 1 calc PR A 2
H27C H 0.1280 0.4834 0.2520 0.181 Uiso 0.43 1 calc PR A 2
N1 N 0.2220(3) 0.37385(12) -0.0722(5) 0.0343(11) Uani 1 1 d . . .
N2 N 0.1517(4) 0.41586(15) -0.0533(7) 0.0535(15) Uani 1 1 d . . .
N3 N 0.2670(4) 0.38141(12) 0.4894(5) 0.0389(12) Uani 1 1 d . . .
N4 N 0.3699(4) 0.42174(16) 0.5440(7) 0.0670(18) Uani 1 1 d . . .
C1 C 0.5199(4) 0.25755(15) 0.2091(5) 0.0291(12) Uani 1 1 d . . .
H1A H 0.5254 0.2616 0.1313 0.035 Uiso 1 1 calc R . .
H1B H 0.5205 0.2328 0.2229 0.035 Uiso 1 1 calc R . .
C2 C 0.4222(4) 0.27238(14) 0.1586(5) 0.0258(11) Uani 1 1 d . . .
C3 C 0.3793(4) 0.30025(14) 0.0607(5) 0.0269(11) Uani 1 1 d . . .
H3 H 0.4125 0.3098 0.0287 0.032 Uiso 1 1 calc R . .
C4 C 0.2892(4) 0.31427(13) 0.0095(5) 0.0285(12) Uani 1 1 d . . .
C5 C 0.2419(4) 0.30070(14) 0.0618(5) 0.0279(12) Uani 1 1 d . . .
H5 H 0.1811 0.3103 0.0288 0.033 Uiso 1 1 calc R . .
C6 C 0.2829(3) 0.27373(14) 0.1598(5) 0.0259(11) Uani 1 1 d . . .
C7 C 0.3725(4) 0.25897(13) 0.2050(5) 0.0238(11) Uani 1 1 d . . .
C8 C 0.2305(4) 0.25930(15) 0.2157(6) 0.0295(12) Uani 1 1 d . . .
H8A H 0.1583 0.2642 0.1411 0.035 Uiso 1 1 calc R . .
H8B H 0.2391 0.2344 0.2257 0.035 Uiso 1 1 calc R . .
C9 C 0.2723(4) 0.27457(14) 0.3669(5) 0.0279(12) Uani 1 1 d . . .
C10 C 0.3522(4) 0.25900(13) 0.5045(6) 0.0270(11) Uani 1 1 d . . .
C11 C 0.3900(4) 0.27409(14) 0.6415(5) 0.0245(11) Uani 1 1 d . . .
C12 C 0.3485(4) 0.30339(14) 0.6409(6) 0.0286(12) Uani 1 1 d . . .
H12 H 0.3746 0.3135 0.7333 0.034 Uiso 1 1 calc R . .
C13 C 0.2673(4) 0.31908(14) 0.5056(6) 0.0287(12) Uani 1 1 d . . .
C14 C 0.2311(4) 0.30435(14) 0.3704(6) 0.0280(12) Uani 1 1 d . . .
H14 H 0.1774 0.3148 0.2792 0.034 Uiso 1 1 calc R . .
C15 C 0.2220(5) 0.35159(16) 0.5050(7) 0.0406(14) Uani 1 1 d . . .
H15A H 0.1493 0.3513 0.4211 0.049 Uiso 1 1 calc R . .
H15B H 0.2333 0.3535 0.5992 0.049 Uiso 1 1 calc R . .
C16 C 0.2356(5) 0.39510(18) 0.3576(7) 0.0503(17) Uani 1 1 d . . .
H16 H 0.1797 0.3880 0.2600 0.060 Uiso 1 1 calc R . .
C17 C 0.2990(6) 0.42059(19) 0.3920(8) 0.064(2) Uani 1 1 d . . .
H17 H 0.2949 0.4350 0.3232 0.076 Uiso 1 1 calc R . .
C18 C 0.3485(5) 0.39785(19) 0.6008(7) 0.0554(18) Uani 1 1 d . . .
H18 H 0.3856 0.3934 0.7040 0.067 Uiso 1 1 calc R . .
C19 C 0.4566(7) 0.4456(3) 0.6320(12) 0.119(5) Uani 1 1 d . . .
H19A H 0.4761 0.4493 0.7304 0.178 Uiso 1 1 calc R . .
H19B H 0.4378 0.4672 0.5790 0.178 Uiso 1 1 calc R . .
H19C H 0.5126 0.4358 0.6440 0.178 Uiso 1 1 calc R . .
C20 C 0.2386(4) 0.34086(15) -0.1129(6) 0.0361(13) Uani 1 1 d . . .
H20A H 0.2798 0.3447 -0.1421 0.043 Uiso 1 1 calc R . .
H20B H 0.1736 0.3319 -0.2013 0.043 Uiso 1 1 calc R . .
C21 C 0.2929(5) 0.39913(19) 0.0078(9) 0.0584(19) Uani 1 1 d . . .
H21 H 0.3597 0.3985 0.0460 0.070 Uiso 1 1 calc R . .
C22 C 0.2490(6) 0.42450(19) 0.0206(9) 0.064(2) Uani 1 1 d . . .
H22 H 0.2799 0.4452 0.0723 0.077 Uiso 1 1 calc R . .
C23 C 0.1377(5) 0.38455(17) -0.1090(7) 0.0464(16) Uani 1 1 d . . .
H23 H 0.0770 0.3722 -0.1654 0.056 Uiso 1 1 calc R . .
C24 C 0.0731(7) 0.4377(2) -0.0750(12) 0.089(3) Uani 1 1 d . . .
H24A H 0.0635 0.4582 -0.1301 0.133 Uiso 1 1 calc R . .
H24B H 0.0943 0.4440 0.0226 0.133 Uiso 1 1 calc R . .
H24C H 0.0104 0.4250 -0.1315 0.133 Uiso 1 1 calc R . .
C25 C 0.1458(12) 0.4328(4) 0.5869(19) 0.150(6) Uani 1 1 d . . .
H25A H 0.1899 0.4484 0.5890 0.225 Uiso 1 1 calc R . .
H25B H 0.1853 0.4146 0.6594 0.225 Uiso 1 1 calc R . .
H25C H 0.1102 0.4451 0.6127 0.225 Uiso 1 1 calc R . .
C26 C 0.5329(18) 0.3586(6) 0.607(3) 0.148(13) Uani 0.50 1 d P . .
H26A H 0.5770 0.3753 0.6139 0.222 Uiso 1 1 calc R . .
H26B H 0.5702 0.3457 0.7002 0.222 Uiso 1 1 calc R . .
H26C H 0.4772 0.3703 0.5900 0.222 Uiso 1 1 calc R . .
O5 O 0.1134(14) 0.5000 0.181(2) 0.112(6) Uani 0.57 2 d SP B 1
H5A H 0.1549 0.4896 0.1808 0.135 Uiso 0.57 1 calc PR B 1
O6 O 0.247(2) 0.5000 0.441(3) 0.124(9) Uani 0.43 2 d SP A 2
H6 H 0.2762 0.4804 0.4793 0.148 Uiso 0.43 1 d P C 2
C27A C 0.1458(14) 0.5000 0.328(2) 0.121(6) Uani 0.57 2 d SP B 1
H27D H 0.2185 0.5032 0.4001 0.181 Uiso 0.57 1 d P D 1
H27E H 0.1291 0.4783 0.3472 0.181 Uiso 0.57 1 d P E 1
H27F H 0.1137 0.5185 0.3381 0.181 Uiso 0.57 1 d P F 1
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'
Br Br -0.2901 2.4595 '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
C7 O1 H1 109.5 . .
C10 O2 H2 109.5 . .
C25 O3 H3A 109.5 . .
C26 O4 H4 107.4(15) . .
O6 C27B H27A 109.5 . .
O6 C27B H27B 109.5 . .
H27A C27B H27B 109.5 . .
O6 C27B H27C 109.5 . .
H27A C27B H27C 109.5 . .
H27B C27B H27C 109.5 . .
H27A C27B H27D 100.7 . .
H27B C27B H27D 117.2 . .
H27C C27B H27D 110.1 . .
O6 C27B H27E 99.8(14) . .
H27A C27B H27E 148.4 . .
H27B C27B H27E 47.2 . .
H27C C27B H27E 69.9 . .
H27D C27B H27E 109.2(15) . .
O6 C27B H27F 111.9(16) . .
H27A C27B H27F 48.2 . .
H27B C27B H27F 63.4 . .
H27C C27B H27F 137.8 . .
H27D C27B H27F 109.3(13) . .
H27E C27B H27F 109.9(17) . .
C23 N1 C21 108.7(5) . .
C23 N1 C20 126.2(5) . .
C21 N1 C20 125.0(5) . .
C23 N2 C22 107.4(6) . .
C23 N2 C24 125.7(7) . .
C22 N2 C24 126.9(7) . .
C18 N3 C16 108.0(6) . .
C18 N3 C15 125.8(5) . .
C16 N3 C15 126.0(5) . .
C18 N4 C17 108.2(6) . .
C18 N4 C19 125.9(7) . .
C17 N4 C19 125.9(7) . .
C2 C1 C11 110.5(4) . 2_656
C2 C1 H1A 109.5 . .
C11 C1 H1A 109.5 2_656 .
C2 C1 H1B 109.5 . .
C11 C1 H1B 109.5 2_656 .
H1A C1 H1B 108.1 . .
C7 C2 C3 118.3(5) . .
C7 C2 C1 122.2(5) . .
C3 C2 C1 119.6(5) . .
C4 C3 C2 121.5(5) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 118.9(5) . .
C3 C4 C20 119.4(5) . .
C5 C4 C20 121.4(5) . .
C6 C5 C4 120.9(5) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C7 119.0(5) . .
C5 C6 C8 120.3(5) . .
C7 C6 C8 120.8(5) . .
O1 C7 C2 120.9(4) . .
O1 C7 C6 117.7(4) . .
C2 C7 C6 121.3(5) . .
C9 C8 C6 111.8(4) . .
C9 C8 H8A 109.3 . .
C6 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C6 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
C14 C9 C10 118.8(5) . .
C14 C9 C8 119.5(5) . .
C10 C9 C8 121.7(5) . .
O2 C10 C11 119.3(4) . .
O2 C10 C9 120.5(5) . .
C11 C10 C9 120.1(5) . .
C12 C11 C10 119.6(5) . .
C12 C11 C1 120.9(4) . 2_656
C10 C11 C1 119.5(5) . 2_656
C11 C12 C13 121.6(5) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C14 C13 C12 118.7(5) . .
C14 C13 C15 119.7(5) . .
C12 C13 C15 121.6(5) . .
C9 C14 C13 121.2(5) . .
C9 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
N3 C15 C13 110.6(5) . .
N3 C15 H15A 109.5 . .
C13 C15 H15A 109.5 . .
N3 C15 H15B 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
C17 C16 N3 107.5(6) . .
C17 C16 H16 126.2 . .
N3 C16 H16 126.2 . .
C16 C17 N4 107.3(6) . .
C16 C17 H17 126.4 . .
N4 C17 H17 126.4 . .
N3 C18 N4 109.0(6) . .
N3 C18 H18 125.5 . .
N4 C18 H18 125.5 . .
N4 C19 H19A 109.5 . .
N4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N1 C20 C4 114.9(4) . .
N1 C20 H20A 108.5 . .
C4 C20 H20A 108.5 . .
N1 C20 H20B 108.5 . .
C4 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C22 C21 N1 106.6(6) . .
C22 C21 H21 126.7 . .
N1 C21 H21 126.7 . .
C21 C22 N2 108.6(6) . .
C21 C22 H22 125.7 . .
N2 C22 H22 125.7 . .
N1 C23 N2 108.7(6) . .
N1 C23 H23 125.7 . .
N2 C23 H23 125.7 . .
N2 C24 H24A 109.5 . .
N2 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N2 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O3 C25 H25A 109.5 . .
O3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O4 C26 H26A 109.5 . .
O4 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O4 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27B O6 H6 117.4(18) . .
H6 O6 H27D 135(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.390(6) .
O1 H1 0.8400 .
O2 C10 1.387(6) .
O2 H2 0.8400 .
O3 C25 1.402(15) .
O3 H3A 0.8400 .
O4 C26 1.26(2) .
O4 H4 0.844(4) .
C27B O6 1.37(3) .
C27B H27A 0.9800 .
C27B H27B 0.9800 .
C27B H27C 0.9800 .
N1 C23 1.319(8) .
N1 C21 1.386(9) .
N1 C20 1.479(7) .
N2 C23 1.344(8) .
N2 C22 1.373(9) .
N2 C24 1.504(9) .
N3 C18 1.329(8) .
N3 C16 1.373(8) .
N3 C15 1.494(8) .
N4 C18 1.341(9) .
N4 C17 1.366(10) .
N4 C19 1.498(10) .
C1 C2 1.527(7) .
C1 C11 1.557(7) 2_656
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.397(7) .
C2 C3 1.407(7) .
C3 C4 1.397(7) .
C3 H3 0.9500 .
C4 C5 1.418(7) .
C4 C20 1.519(8) .
C5 C6 1.380(7) .
C5 H5 0.9500 .
C6 C7 1.423(7) .
C6 C8 1.542(7) .
C8 C9 1.538(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.396(8) .
C9 C10 1.425(7) .
C10 C11 1.413(7) .
C11 C12 1.365(8) .
C11 C1 1.557(7) 2_656
C12 C13 1.420(7) .
C12 H12 0.9500 .
C13 C14 1.398(7) .
C13 C15 1.508(8) .
C14 H14 0.9500 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.356(10) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.330(10) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O5 H5A 0.8400 .
O6 H6 0.876(15) .
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
C11 C1 C2 C7 -88.1(6) 2_656 .
C11 C1 C2 C3 92.6(5) 2_656 .
C7 C2 C3 C4 -0.5(7) . .
C1 C2 C3 C4 178.9(4) . .
C2 C3 C4 C5 2.2(7) . .
C2 C3 C4 C20 -171.1(5) . .
C3 C4 C5 C6 -1.0(7) . .
C20 C4 C5 C6 172.2(5) . .
C4 C5 C6 C7 -1.8(7) . .
C4 C5 C6 C8 180.0(4) . .
C3 C2 C7 O1 175.0(4) . .
C1 C2 C7 O1 -4.3(7) . .
C3 C2 C7 C6 -2.4(7) . .
C1 C2 C7 C6 178.3(4) . .
C5 C6 C7 O1 -174.0(4) . .
C8 C6 C7 O1 4.3(7) . .
C5 C6 C7 C2 3.5(7) . .
C8 C6 C7 C2 -178.2(4) . .
C5 C6 C8 C9 -95.4(6) . .
C7 C6 C8 C9 86.4(6) . .
C6 C8 C9 C14 88.7(6) . .
C6 C8 C9 C10 -91.6(6) . .
C14 C9 C10 O2 176.6(4) . .
C8 C9 C10 O2 -3.0(7) . .
C14 C9 C10 C11 -1.5(7) . .
C8 C9 C10 C11 178.8(4) . .
O2 C10 C11 C12 -177.2(4) . .
C9 C10 C11 C12 1.0(7) . .
O2 C10 C11 C1 4.4(7) . 2_656
C9 C10 C11 C1 -177.5(4) . 2_656
C10 C11 C12 C13 0.6(7) . .
C1 C11 C12 C13 179.0(4) 2_656 .
C11 C12 C13 C14 -1.5(7) . .
C11 C12 C13 C15 -179.5(5) . .
C10 C9 C14 C13 0.6(7) . .
C8 C9 C14 C13 -179.7(4) . .
C12 C13 C14 C9 0.9(7) . .
C15 C13 C14 C9 179.0(5) . .
C18 N3 C15 C13 -88.0(7) . .
C16 N3 C15 C13 87.1(7) . .
C14 C13 C15 N3 -83.3(6) . .
C12 C13 C15 N3 94.7(6) . .
C18 N3 C16 C17 -1.1(8) . .
C15 N3 C16 C17 -176.9(6) . .
N3 C16 C17 N4 1.5(9) . .
C18 N4 C17 C16 -1.4(9) . .
C19 N4 C17 C16 178.6(9) . .
C16 N3 C18 N4 0.3(8) . .
C15 N3 C18 N4 176.1(6) . .
C17 N4 C18 N3 0.7(9) . .
C19 N4 C18 N3 -179.3(9) . .
C23 N1 C20 C4 -100.3(7) . .
C21 N1 C20 C4 81.8(7) . .
C3 C4 C20 N1 -121.2(5) . .
C5 C4 C20 N1 65.7(7) . .
C23 N1 C21 C22 1.6(8) . .
C20 N1 C21 C22 179.9(6) . .
N1 C21 C22 N2 -1.7(9) . .
C23 N2 C22 C21 1.1(9) . .
C24 N2 C22 C21 -176.4(8) . .
C21 N1 C23 N2 -1.0(7) . .
C20 N1 C23 N2 -179.2(5) . .
C22 N2 C23 N1 0.0(8) . .
C24 N2 C23 N1 177.5(7) . .
