#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/70/1507044.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_1507044
loop_
_publ_author_name
'Higham, Luke T.'
'Kreher, Ulf P.'
'Raston, Colin L.'
'Scott, Janet L.'
'Strauss, Christopher R.'
_publ_section_title
;
 Horning-crown macrocycles: novel hybrids of calixarenes and crown ethers.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              3261
_journal_page_last               3264
_journal_paper_doi               10.1021/ol048921s
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C44 H40 O6 . C2 H6 N2 . C1 H2 Cl2'
_chemical_formula_sum            'C47 H50 Cl2 N2 O6'
_chemical_formula_weight         809.79
_chemical_name_systematic
; 
3,4:9,10:18,19:24,25-Tetrabenzo-5,8,20,23-tetraoxa-tricyclo[25.3.1.112,16]dotriaconta-1(30),3,9,12,14,16(32),18,24,27(31),28-decaene-31,32-diol ethylenediamine/dichloromethane inclusion complex
;
_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                78.5980(10)
_cell_angle_beta                 71.5800(10)
_cell_angle_gamma                64.6980(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3043(3)
_cell_length_b                   12.9833(3)
_cell_length_c                   15.1589(4)
_cell_measurement_temperature    123(2)
_cell_volume                     2071.61(9)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10015
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                4831
_reflns_number_total             10015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol048921ssi20040809_091408.cif
_cod_data_source_block           4.theylendiamine.DCM
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507044
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
Cl1 Cl 0.28845(8) 0.34592(7) 0.31157(5) 0.0763(3) Uani 1 1 d .
Cl2 Cl 0.49887(6) 0.32237(7) 0.37315(7) 0.0823(3) Uani 1 1 d .
C3G C 0.3397(2) 0.3515(2) 0.40480(15) 0.0434(6) Uani 1 1 d .
H3G1 H 0.3224 0.2953 0.4557 0.052 Uiso 1 1 calc R
H3G2 H 0.2925 0.4284 0.4287 0.052 Uiso 1 1 calc R
O2 O 0.61803(11) 0.64792(11) 0.34580(9) 0.0298(4) Uani 1 1 d .
O3 O 0.35620(12) 0.81873(11) 0.37367(9) 0.0301(4) Uani 1 1 d .
O1 O 0.68050(13) 0.87357(13) 0.46128(10) 0.0361(4) Uani 1 1 d .
C4 C 0.81058(18) 0.59690(17) 0.37625(13) 0.0258(5) Uani 1 1 d .
C5 C 0.71182(18) 0.56646(16) 0.38292(13) 0.0262(5) Uani 1 1 d .
C7 C 0.42300(18) 0.72921(17) 0.31098(14) 0.0301(5) Uani 1 1 d .
H7A H 0.4716 0.7559 0.2527 0.036 Uiso 1 1 calc R
H7B H 0.3636 0.7079 0.2949 0.036 Uiso 1 1 calc R
N1 N 0.55413(16) 1.01379(15) 0.11150(12) 0.0377(5) Uani 1 1 d .
C8 C 0.28543(17) 0.92433(17) 0.33836(14) 0.0271(5) Uani 1 1 d .
C1 C 0.80259(17) 0.85652(17) 0.41603(13) 0.0271(5) Uani 1 1 d .
N2 N 0.53665(19) 1.03193(19) 0.36386(13) 0.0386(5) Uani 1 1 d .
C18 C 0.99770(18) 0.74900(17) 0.31452(14) 0.0314(5) Uani 1 1 d .
H18 H 1.0474 0.6885 0.2745 0.038 Uiso 1 1 calc R
C19 C 1.05168(18) 0.81342(18) 0.33251(14) 0.0326(5) Uani 1 1 d .
H19 H 1.1377 0.7971 0.3054 0.039 Uiso 1 1 calc R
C21 C 0.85464(18) 0.92510(17) 0.43308(13) 0.0287(5) Uani 1 1 d .
C13 C 0.27779(18) 0.94813(18) 0.24616(14) 0.0304(5) Uani 1 1 d .
H13 H 0.3216 0.8899 0.2037 0.037 Uiso 1 1 calc R
C14 C 0.71125(19) 0.46125(17) 0.42385(14) 0.0317(5) Uani 1 1 d .
H14 H 0.6443 0.4412 0.4268 0.038 Uiso 1 1 calc R
C2 C 0.87226(18) 0.77031(17) 0.35356(14) 0.0277(5) Uani 1 1 d .
C20 C 0.97985(19) 0.90220(18) 0.39040(14) 0.0320(5) Uani 1 1 d .
H20 H 1.0166 0.9481 0.4011 0.038 Uiso 1 1 calc R
C9 C 0.21923(18) 1.00838(17) 0.40262(14) 0.0294(5) Uani 1 1 d .
C1G C 0.51223(19) 1.06485(18) 0.20046(14) 0.0338(5) Uani 1 1 d .
H1G1 H 0.4202 1.0947 0.2213 0.041 Uiso 1 1 calc R
H1G2 H 0.5370 1.1303 0.1908 0.041 Uiso 1 1 calc R
C16 C 0.90692(19) 0.41363(18) 0.45638(15) 0.0341(5) Uani 1 1 d .
H16 H 0.9732 0.3621 0.4825 0.041 Uiso 1 1 calc R
C6 C 0.50890(17) 0.62751(17) 0.35670(15) 0.0309(5) Uani 1 1 d .
H6A H 0.4682 0.6177 0.4237 0.037 Uiso 1 1 calc R
H6B H 0.5311 0.5574 0.3269 0.037 Uiso 1 1 calc R
C3 C 0.8102(2) 0.70933(18) 0.32463(15) 0.0343(5) Uani 1 1 d .
H3A H 0.8501 0.6957 0.2578 0.041 Uiso 1 1 calc R
H3B H 0.7223 0.7621 0.3297 0.041 Uiso 1 1 calc R
C17 C 0.90736(18) 0.51924(17) 0.41316(14) 0.0297(5) Uani 1 1 d .
H17 H 0.9755 0.5381 0.4090 0.036 Uiso 1 1 calc R
C2G C 0.56523(18) 0.98132(18) 0.27695(14) 0.0330(5) Uani 1 1 d .
H2G1 H 0.5328 0.9204 0.2910 0.040 Uiso 1 1 calc R
H2G2 H 0.6569 0.9449 0.2529 0.040 Uiso 1 1 calc R
C12 C 0.2055(2) 1.05785(18) 0.21695(16) 0.0380(6) Uani 1 1 d .
H12 H 0.2000 1.0746 0.1542 0.046 Uiso 1 1 calc R
C10 C 0.1490(2) 1.11706(18) 0.37049(15) 0.0368(6) Uani 1 1 d .
H10 H 0.1047 1.1758 0.4125 0.044 Uiso 1 1 calc R
C15 C 0.80990(19) 0.38496(18) 0.46070(15) 0.0368(6) Uani 1 1 d .
H15 H 0.8100 0.3128 0.4889 0.044 Uiso 1 1 calc R
C11 C 0.1419(2) 1.14225(19) 0.27856(15) 0.0413(6) Uani 1 1 d .
H11 H 0.0932 1.2174 0.2583 0.050 Uiso 1 1 calc R
C22 C 0.7771(2) 1.02274(18) 0.49599(14) 0.0360(6) Uani 1 1 d .
H22A H 0.6895 1.0520 0.4931 0.043 Uiso 1 1 calc R
H22B H 0.8067 1.0854 0.4716 0.043 Uiso 1 1 calc R
O1' O 0.51965(13) 0.83596(12) 0.02521(10) 0.0331(4) Uani 1 1 d .
O2' O 0.13315(12) 1.05104(11) -0.04954(9) 0.0330(4) Uani 1 1 d .
O3' O 0.11007(12) 1.27905(12) -0.03367(10) 0.0332(4) Uani 1 1 d .
C3' C 0.26963(18) 0.85630(17) 0.03498(14) 0.0295(5) Uani 1 1 d .
H3'1 H 0.2944 0.9211 0.0289 0.035 Uiso 1 1 calc R
H3'2 H 0.1912 0.8717 0.0850 0.035 Uiso 1 1 calc R
C5' C 0.17006(18) 0.95635(17) -0.09645(14) 0.0282(5) Uani 1 1 d .
C1' C 0.48714(18) 0.74500(17) 0.05767(14) 0.0275(5) Uani 1 1 d .
C21' C 0.57501(18) 0.64771(17) 0.09151(14) 0.0300(5) Uani 1 1 d .
C6' C 0.04677(18) 1.15648(17) -0.08118(15) 0.0310(5) Uani 1 1 d .
H6'1 H -0.0276 1.1465 -0.0836 0.037 Uiso 1 1 calc R
H6'2 H 0.0860 1.1818 -0.1445 0.037 Uiso 1 1 calc R
C17' C 0.28610(19) 0.75537(18) -0.10060(15) 0.0340(5) Uani 1 1 d .
H17' H 0.3380 0.6851 -0.0756 0.041 Uiso 1 1 calc R
C7' C 0.01033(18) 1.24286(18) -0.01419(15) 0.0315(5) Uani 1 1 d .
H7'1 H -0.0668 1.3087 -0.0216 0.038 Uiso 1 1 calc R
H7'2 H -0.0052 1.2088 0.0507 0.038 Uiso 1 1 calc R
C8' C 0.10407(19) 1.34737(17) 0.02807(14) 0.0297(5) Uani 1 1 d .
C14' C 0.13886(19) 0.95968(18) -0.17781(14) 0.0332(5) Uani 1 1 d .
H14' H 0.0890 1.0301 -0.2041 0.040 Uiso 1 1 calc R
C4' C 0.24354(18) 0.85366(17) -0.05602(14) 0.0283(5) Uani 1 1 d .
C2' C 0.36873(18) 0.74952(17) 0.06517(13) 0.0287(5) Uani 1 1 d .
C20' C 0.5444(2) 0.55447(18) 0.12962(15) 0.0360(6) Uani 1 1 d .
H20' H 0.6045 0.4875 0.1514 0.043 Uiso 1 1 calc R
C18' C 0.3423(2) 0.65366(18) 0.10493(14) 0.0347(5) Uani 1 1 d .
H18' H 0.2624 0.6556 0.1102 0.042 Uiso 1 1 calc R
C9' C 0.20427(18) 1.38108(17) 0.00486(14) 0.0298(5) Uani 1 1 d .
C10' C 0.2066(2) 1.44497(18) 0.06679(15) 0.0372(6) Uani 1 1 d .
H10' H 0.2743 1.4678 0.0533 0.045 Uiso 1 1 calc R
C15' C 0.1812(2) 0.85946(19) -0.21997(15) 0.0378(6) Uani 1 1 d .
H15' H 0.1600 0.8608 -0.2754 0.045 Uiso 1 1 calc R
C22' C 0.69942(18) 0.64758(18) 0.08732(14) 0.0330(5) Uani 1 1 d .
H22C H 0.6859 0.7240 0.1016 0.040 Uiso 1 1 calc R
H22D H 0.7331 0.5917 0.1366 0.040 Uiso 1 1 calc R
C19' C 0.4290(2) 0.55606(19) 0.13685(15) 0.0394(6) Uani 1 1 d .
H19' H 0.4096 0.4913 0.1633 0.047 Uiso 1 1 calc R
C13' C 0.0076(2) 1.38016(17) 0.10826(15) 0.0364(6) Uani 1 1 d .
H13' H -0.0605 1.3579 0.1220 0.044 Uiso 1 1 calc R
C11' C 0.1116(2) 1.47655(19) 0.14865(16) 0.0420(6) Uani 1 1 d .
H11' H 0.1158 1.5191 0.1909 0.050 Uiso 1 1 calc R
C16' C 0.2543(2) 0.75735(19) -0.18179(15) 0.0388(6) Uani 1 1 d .
H16' H 0.2829 0.6885 -0.2107 0.047 Uiso 1 1 calc R
C12' C 0.0118(2) 1.44587(18) 0.16811(15) 0.0396(6) Uani 1 1 d .
H12' H -0.0544 1.4697 0.2226 0.048 Uiso 1 1 calc R
H1N H 0.5208 0.9576 0.1186 0.064(8) Uiso 1 1 d R
H2N H 0.6468 0.9673 0.0964 0.059(7) Uiso 1 1 d R
H1O H 0.629(2) 0.930(2) 0.4321(16) 0.060(8) Uiso 1 1 d .
H4N H 0.552(2) 1.096(2) 0.3553(17) 0.062(9) Uiso 1 1 d .
H1'O H 0.483(2) 0.885(2) -0.0222(18) 0.068(8) Uiso 1 1 d .
H3N H 0.453(2) 1.060(2) 0.3970(18) 0.070(9) Uiso 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
Cl1 C3G Cl2 112.26(13) . .
C5 O2 C6 118.56(15) . .
C8 O3 C7 116.98(15) . .
C17 C4 C5 117.99(19) . .
C17 C4 C3 123.22(19) . .
C5 C4 C3 118.70(16) . .
O2 C5 C14 123.66(19) . .
O2 C5 C4 115.07(17) . .
C14 C5 C4 121.27(17) . .
O3 C7 C6 109.20(16) . .
O3 C8 C13 123.82(18) . .
O3 C8 C9 115.04(17) . .
C13 C8 C9 121.14(18) . .
O1 C1 C21 119.56(19) . .
O1 C1 C2 119.17(19) . .
C21 C1 C2 121.26(18) . .
C19 C18 C2 121.6(2) . .
C18 C19 C20 119.64(19) . .
C20 C21 C1 118.43(19) . .
C20 C21 C22 120.4(2) . .
C1 C21 C22 121.17(19) . .
C12 C13 C8 119.4(2) . .
C5 C14 C15 119.4(2) . .
C18 C2 C1 117.9(2) . .
C18 C2 C3 121.27(19) . .
C1 C2 C3 120.63(18) . .
C19 C20 C21 121.0(2) . .
C10 C9 C8 117.61(18) . .
C10 C9 C22 122.71(19) . 2_676
C8 C9 C22 119.65(17) . 2_676
N1 C1G C2G 113.33(17) . .
C15 C16 C17 119.50(18) . .
O2 C6 C7 107.22(17) . .
C2 C3 C4 118.83(16) . .
C4 C17 C16 121.4(2) . .
N2 C2G C1G 114.99(17) . .
C11 C12 C13 120.3(2) . .
C9 C10 C11 121.8(2) . .
C16 C15 C14 120.4(2) . .
C12 C11 C10 119.7(2) . .
C21 C22 C9 114.60(17) . 2_676
C5' O2' C6' 117.42(15) . .
C8' O3' C7' 117.53(16) . .
C2' C3' C4' 115.99(17) . .
O2' C5' C14' 123.78(17) . .
O2' C5' C4' 114.64(17) . .
C14' C5' C4' 121.58(19) . .
O1' C1' C21' 116.32(18) . .
O1' C1' C2' 122.85(17) . .
C21' C1' C2' 120.6(2) . .
C20' C21' C1' 118.8(2) . .
C20' C21' C22' 121.76(18) . .
C1' C21' C22' 119.48(19) . .
O2' C6' C7' 107.67(16) . .
C4' C17' C16' 121.25(19) . .
O3' C7' C6' 107.55(16) . .
O3' C8' C13' 123.4(2) . .
O3' C8' C9' 114.95(18) . .
C13' C8' C9' 121.7(2) . .
C15' C14' C5' 119.30(19) . .
C17' C4' C5' 117.73(19) . .
C17' C4' C3' 123.79(18) . .
C5' C4' C3' 118.46(18) . .
C18' C2' C1' 118.30(18) . .
C18' C2' C3' 120.14(19) . .
C1' C2' C3' 121.51(19) . .
C19' C20' C21' 121.8(2) . .
C19' C18' C2' 121.8(2) . .
C10' C9' C8' 117.6(2) . .
C10' C9' C22' 122.8(2) . 2_675
C8' C9' C22' 119.60(19) . 2_675
C9' C10' C11' 121.4(2) . .
C16' C15' C14' 120.2(2) . .
C9' C22' C21' 115.02(17) 2_675 .
C18' C19' C20' 118.7(2) . .
C12' C13' C8' 119.3(2) . .
C12' C11' C10' 119.9(2) . .
C15' C16' C17' 119.9(2) . .
C11' C12' C13' 120.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C3G 1.744(2) .
Cl2 C3G 1.748(2) .
O2 C5 1.378(2) .
O2 C6 1.431(2) .
O3 C8 1.381(2) .
O3 C7 1.434(2) .
O1 C1 1.379(2) .
C4 C17 1.385(3) .
C4 C5 1.400(3) .
C4 C3 1.513(3) .
C5 C14 1.386(3) .
C7 C6 1.500(3) .
N1 C1G 1.465(3) .
C8 C13 1.395(3) .
C8 C9 1.401(3) .
C1 C21 1.397(3) .
C1 C2 1.404(3) .
N2 C2G 1.464(3) .
C18 C19 1.376(3) .
C18 C2 1.390(3) .
C19 C20 1.385(3) .
C21 C20 1.391(3) .
C21 C22 1.515(3) .
C13 C12 1.390(3) .
C14 C15 1.396(3) .
C2 C3 1.506(3) .
C9 C10 1.388(3) .
C9 C22 1.520(3) 2_676
C1G C2G 1.524(3) .
C16 C15 1.374(3) .
C16 C17 1.399(3) .
C12 C11 1.377(3) .
C10 C11 1.389(3) .
C22 C9 1.520(3) 2_676
O1' C1' 1.359(2) .
O2' C5' 1.374(2) .
O2' C6' 1.433(2) .
O3' C8' 1.377(2) .
O3' C7' 1.422(2) .
C3' C2' 1.508(3) .
C3' C4' 1.522(3) .
C5' C14' 1.391(3) .
C5' C4' 1.403(3) .
C1' C21' 1.398(3) .
C1' C2' 1.401(3) .
C21' C20' 1.385(3) .
C21' C22' 1.511(3) .
C6' C7' 1.491(3) .
C17' C4' 1.380(3) .
C17' C16' 1.397(3) .
C8' C13' 1.389(3) .
C8' C9' 1.401(3) .
C14' C15' 1.383(3) .
C2' C18' 1.394(3) .
C20' C19' 1.381(3) .
C18' C19' 1.381(3) .
C9' C10' 1.384(3) .
C9' C22' 1.509(3) 2_675
C10' C11' 1.396(3) .
C15' C16' 1.381(3) .
C22' C9' 1.509(3) 2_675
C13' C12' 1.388(3) .
C11' C12' 1.377(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_4
C6 O2 C5 C14 5.4(3) . .
C6 O2 C5 C4 -174.84(16) . .
C17 C4 C5 O2 179.32(16) . .
C3 C4 C5 O2 -4.1(3) . .
C17 C4 C5 C14 -1.0(3) . .
C3 C4 C5 C14 175.62(19) . .
C8 O3 C7 C6 171.32(17) . .
C7 O3 C8 C13 -1.2(3) . .
C7 O3 C8 C9 178.40(17) . .
C2 C18 C19 C20 -0.4(3) . .
O1 C1 C21 C20 176.61(17) . .
C2 C1 C21 C20 -3.4(3) . .
O1 C1 C21 C22 -3.8(3) . .
C2 C1 C21 C22 176.24(17) . .
O3 C8 C13 C12 -178.92(19) . .
C9 C8 C13 C12 1.5(3) . .
O2 C5 C14 C15 -179.10(18) . .
C4 C5 C14 C15 1.2(3) . .
C19 C18 C2 C1 -3.0(3) . .
C19 C18 C2 C3 172.45(18) . .
O1 C1 C2 C18 -175.04(16) . .
C21 C1 C2 C18 5.0(3) . .
O1 C1 C2 C3 9.4(3) . .
C21 C1 C2 C3 -170.57(17) . .
C18 C19 C20 C21 2.1(3) . .
C1 C21 C20 C19 -0.2(3) . .
C22 C21 C20 C19 -179.81(18) . .
O3 C8 C9 C10 178.33(19) . .
C13 C8 C9 C10 -2.0(3) . .
O3 C8 C9 C22 -3.7(3) . 2_676
C13 C8 C9 C22 175.9(2) . 2_676
C5 O2 C6 C7 179.49(16) . .
O3 C7 C6 O2 -81.3(2) . .
C18 C2 C3 C4 89.3(2) . .
C1 C2 C3 C4 -95.3(2) . .
C17 C4 C3 C2 -33.1(3) . .
C5 C4 C3 C2 150.56(19) . .
C5 C4 C17 C16 -0.4(3) . .
C3 C4 C17 C16 -176.8(2) . .
C15 C16 C17 C4 1.4(3) . .
N1 C1G C2G N2 173.63(19) . .
C8 C13 C12 C11 -0.1(3) . .
C8 C9 C10 C11 1.3(3) . .
C22 C9 C10 C11 -176.6(2) 2_676 .
C17 C16 C15 C14 -1.2(3) . .
C5 C14 C15 C16 -0.1(3) . .
C13 C12 C11 C10 -0.7(4) . .
C9 C10 C11 C12 0.1(4) . .
C20 C21 C22 C9 -87.6(2) . 2_676
C1 C21 C22 C9 92.8(2) . 2_676
C6' O2' C5' C14' 7.0(3) . .
C6' O2' C5' C4' -173.28(17) . .
O1' C1' C21' C20' 176.89(18) . .
C2' C1' C21' C20' 2.2(3) . .
O1' C1' C21' C22' -2.0(3) . .
C2' C1' C21' C22' -176.65(18) . .
C5' O2' C6' C7' 173.98(17) . .
C8' O3' C7' C6' -171.28(14) . .
O2' C6' C7' O3' 77.12(19) . .
C7' O3' C8' C13' 1.3(2) . .
C7' O3' C8' C9' -179.48(16) . .
O2' C5' C14' C15' 179.7(2) . .
C4' C5' C14' C15' 0.0(3) . .
C16' C17' C4' C5' -1.8(3) . .
C16' C17' C4' C3' 177.0(2) . .
O2' C5' C4' C17' -178.68(18) . .
C14' C5' C4' C17' 1.1(3) . .
O2' C5' C4' C3' 2.5(3) . .
C14' C5' C4' C3' -177.74(19) . .
C2' C3' C4' C17' 13.0(3) . .
C2' C3' C4' C5' -168.32(19) . .
O1' C1' C2' C18' -175.95(19) . .
C21' C1' C2' C18' -1.6(3) . .
O1' C1' C2' C3' 1.6(3) . .
C21' C1' C2' C3' 175.90(19) . .
C4' C3' C2' C18' -76.9(3) . .
C4' C3' C2' C1' 105.6(2) . .
C1' C21' C20' C19' -1.4(3) . .
C22' C21' C20' C19' 177.41(19) . .
C1' C2' C18' C19' 0.2(3) . .
C3' C2' C18' C19' -177.3(2) . .
O3' C8' C9' C10' -176.75(15) . .
C13' C8' C9' C10' 2.5(3) . .
O3' C8' C9' C22' 6.4(2) . 2_675
C13' C8' C9' C22' -174.37(17) . 2_675
C8' C9' C10' C11' -1.1(3) . .
C22' C9' C10' C11' 175.63(18) 2_675 .
C5' C14' C15' C16' -0.3(3) . .
C20' C21' C22' C9' 97.7(2) . 2_675
C1' C21' C22' C9' -83.4(2) . 2_675
C2' C18' C19' C20' 0.5(3) . .
C21' C20' C19' C18' 0.1(3) . .
O3' C8' C13' C12' 177.71(17) . .
C9' C8' C13' C12' -1.5(3) . .
C9' C10' C11' C12' -1.2(3) . .
C14' C15' C16' C17' -0.4(3) . .
C4' C17' C16' C15' 1.5(3) . .
C10' C11' C12' C13' 2.3(3) . .
C8' C13' C12' C11' -1.0(3) . .
