#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:21:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180258 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/44/7114499.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_7114499
loop_
_publ_author_name
'Mansikkamäki, Heidi'
'Nissinen, Maija'
'Rissanen, Kari'
_publ_section_title
;
 Encapsulation of diquats by resorcinarenes: a novel staggered
 anion-solvent mediated hydrogen bonded capsule
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1902
_journal_page_last               1903
_journal_paper_doi               10.1039/b204937f
_journal_year                    2002
_chemical_formula_sum            'C42 H48 Br N O14'
_chemical_formula_weight         870.72
_chemical_name_systematic        ?
_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                118.5304(5)
_cell_angle_beta                 118.5433(6)
_cell_angle_gamma                89.9977(8)
_cell_formula_units_Z            2
_cell_length_a                   14.0994(2)
_cell_length_b                   14.0971(2)
_cell_length_c                   14.7590(2)
_cell_measurement_temperature    173.0(2)
_cell_volume                     2162.81(6)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       collect
_computing_data_reduction        Denzo-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11802
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_type   'not used'
_exptl_crystal_colour            'slightly reddish'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not applied'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.194
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+7.1739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                6424
_reflns_number_total             7516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204937f.txt
_cod_data_source_block           Capsule_2b
_cod_original_cell_volume        2162.81(5)
_cod_database_code               7114499
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
Br1 Br 0.14421(4) -0.35581(4) -0.21158(4) 0.03264(18) Uani 1 1 d .
O4 O 0.6933(2) 0.0824(2) 0.2937(3) 0.0308(7) Uani 1 1 d .
H4 H 0.7261 0.1444 0.3155 0.046 Uiso 1 1 calc R
O6 O 0.3990(2) 0.2480(2) 0.2922(3) 0.0289(7) Uani 1 1 d .
H6 H 0.4553 0.3032 0.3456 0.043 Uiso 1 1 calc R
O11 O 0.5822(2) -0.3992(3) 0.2940(3) 0.0308(7) Uani 1 1 d .
H11 H 0.6432 -0.4125 0.3130 0.046 Uiso 1 1 calc R
O13 O 0.7485(2) -0.1074(2) 0.2924(3) 0.0297(7) Uani 1 1 d .
H13 H 0.7302 -0.0537 0.2883 0.045 Uiso 1 1 calc R
O18 O 0.1005(3) -0.2895(3) 0.2939(3) 0.0308(7) Uani 1 1 d .
H18 H 0.0843 -0.2349 0.2907 0.046 Uiso 1 1 calc R
O20 O 0.3927(2) -0.4556(3) 0.2931(3) 0.0296(7) Uani 1 1 d .
H20 H 0.4424 -0.4491 0.2807 0.044 Uiso 1 1 calc R
O25 O 0.2114(3) 0.1931(2) 0.2936(3) 0.0308(7) Uani 1 1 d .
H25 H 0.1756 0.2267 0.3224 0.046 Uiso 1 1 calc R
O27 O 0.0440(3) -0.1012(2) 0.2920(3) 0.0295(7) Uani 1 1 d .
H27 H 0.0424 -0.0449 0.3455 0.044 Uiso 1 1 calc R
C1 C 0.3484(3) 0.0500(3) 0.1417(3) 0.0180(7) Uani 1 1 d .
C2 C 0.3871(3) -0.0416(3) 0.0959(3) 0.0167(7) Uani 1 1 d .
H2 H 0.3336 -0.1114 0.0305 0.020 Uiso 1 1 calc R
C3 C 0.5005(3) -0.0355(3) 0.1416(3) 0.0173(7) Uani 1 1 d .
C4 C 0.5796(3) 0.0704(3) 0.2421(3) 0.0199(8) Uani 1 1 d .
C5 C 0.5447(3) 0.1635(3) 0.2910(3) 0.0212(8) Uani 1 1 d .
H5 H 0.5982 0.2329 0.3574 0.025 Uiso 1 1 calc R
C6 C 0.4305(3) 0.1537(3) 0.2415(3) 0.0190(8) Uani 1 1 d .
C7 C 0.5396(3) -0.1364(3) 0.0866(3) 0.0183(8) Uani 1 1 d .
H7 H 0.6159 -0.1057 0.1106 0.022 Uiso 1 1 calc R
C8 C 0.5500(3) -0.2069(3) 0.1416(3) 0.0171(7) Uani 1 1 d .
C9 C 0.4587(3) -0.2911(3) 0.0960(3) 0.0168(7) Uani 1 1 d .
H9 H 0.3890 -0.3032 0.0304 0.020 Uiso 1 1 calc R
C10 C 0.4648(3) -0.3585(3) 0.1422(3) 0.0170(7) Uani 1 1 d .
C11 C 0.5699(3) -0.3378(3) 0.2419(3) 0.0204(8) Uani 1 1 d .
C12 C 0.6634(3) -0.2539(3) 0.2910(3) 0.0211(8) Uani 1 1 d .
H12 H 0.7328 -0.2410 0.3574 0.025 Uiso 1 1 calc R
C13 C 0.6538(3) -0.1891(3) 0.2414(3) 0.0198(8) Uani 1 1 d .
C14 C 0.3637(3) -0.4529(3) 0.0867(3) 0.0181(7) Uani 1 1 d .
H14 H 0.3944 -0.5051 0.1108 0.022 Uiso 1 1 calc R
C15 C 0.2933(3) -0.4086(3) 0.1415(3) 0.0174(7) Uani 1 1 d .
C16 C 0.2088(3) -0.3625(3) 0.0961(3) 0.0172(7) Uani 1 1 d .
H16 H 0.1969 -0.3580 0.0308 0.021 Uiso 1 1 calc R
C17 C 0.1412(3) -0.3229(3) 0.1420(3) 0.0173(7) Uani 1 1 d .
C18 C 0.1625(3) -0.3280(3) 0.2420(3) 0.0197(8) Uani 1 1 d .
C19 C 0.2465(3) -0.3723(3) 0.2914(3) 0.0210(8) Uani 1 1 d .
H19 H 0.2597 -0.3750 0.3580 0.025 Uiso 1 1 calc R
C20 C 0.3107(3) -0.4125(3) 0.2415(3) 0.0193(8) Uani 1 1 d .
C21 C 0.0471(3) -0.2767(3) 0.0867(3) 0.0173(7) Uani 1 1 d .
H21 H -0.0052 -0.2832 0.1107 0.021 Uiso 1 1 calc R
C22 C 0.0916(3) -0.1515(3) 0.1417(3) 0.0167(7) Uani 1 1 d .
C23 C 0.1373(3) -0.1130(3) 0.0958(3) 0.0171(7) Uani 1 1 d .
H23 H 0.1414 -0.1665 0.0302 0.021 Uiso 1 1 calc R
C24 C 0.1775(3) 0.0012(3) 0.1423(3) 0.0168(7) Uani 1 1 d .
C25 C 0.1718(3) 0.0792(3) 0.2417(3) 0.0205(8) Uani 1 1 d .
C26 C 0.1277(3) 0.0446(3) 0.2912(3) 0.0207(8) Uani 1 1 d .
H26 H 0.1250 0.0981 0.3579 0.025 Uiso 1 1 calc R
C27 C 0.0876(3) -0.0695(3) 0.2414(3) 0.0186(8) Uani 1 1 d .
C28 C 0.2230(3) 0.0395(3) 0.0866(3) 0.0177(7) Uani 1 1 d .
H28 H 0.2163 0.1158 0.1104 0.021 Uiso 1 1 calc R
C29 C 0.4661(3) -0.2057(3) -0.0551(3) 0.0225(8) Uani 1 1 d .
H29A H 0.3902 -0.2402 -0.0827 0.027 Uiso 1 1 calc R
H29B H 0.4613 -0.1553 -0.0834 0.027 Uiso 1 1 calc R
C30 C 0.5133(4) -0.2977(4) -0.1118(4) 0.0357(10) Uani 1 1 d .
H30A H 0.5892 -0.2642 -0.0828 0.054 Uiso 1 1 calc R
H30B H 0.4671 -0.3361 -0.1997 0.054 Uiso 1 1 calc R
H30C H 0.5132 -0.3508 -0.0887 0.054 Uiso 1 1 calc R
C31 C 0.2944(3) -0.5215(3) -0.0549(3) 0.0221(8) Uani 1 1 d .
H31A H 0.2598 -0.4735 -0.0828 0.027 Uiso 1 1 calc R
H31B H 0.3449 -0.5451 -0.0831 0.027 Uiso 1 1 calc R
C32 C 0.2027(4) -0.6253(4) -0.1119(4) 0.0350(10) Uani 1 1 d .
H32A H 0.2358 -0.6712 -0.0811 0.053 Uiso 1 1 calc R
H32B H 0.1659 -0.6681 -0.1996 0.053 Uiso 1 1 calc R
H32C H 0.1482 -0.6022 -0.0909 0.053 Uiso 1 1 calc R
C33 C -0.0215(3) -0.3492(3) -0.0552(3) 0.0225(8) Uani 1 1 d .
H33A H 0.0265 -0.3424 -0.0830 0.027 Uiso 1 1 calc R
H33B H -0.0449 -0.4280 -0.0833 0.027 Uiso 1 1 calc R
C34 C -0.1256(4) -0.3146(4) -0.1121(4) 0.0355(10) Uani 1 1 d .
H34A H -0.1720 -0.3184 -0.0823 0.053 Uiso 1 1 calc R
H34B H -0.1678 -0.3648 -0.1999 0.053 Uiso 1 1 calc R
H34C H -0.1027 -0.2387 -0.0900 0.053 Uiso 1 1 calc R
C35 C 0.1511(3) -0.0339(3) -0.0551(3) 0.0221(8) Uani 1 1 d .
H35A H 0.1583 -0.1097 -0.0827 0.026 Uiso 1 1 calc R
H35B H 0.0722 -0.0391 -0.0838 0.026 Uiso 1 1 calc R
C36 C 0.1860(4) 0.0133(4) -0.1120(4) 0.0360(10) Uani 1 1 d .
H36A H 0.1833 0.0898 -0.0813 0.054 Uiso 1 1 calc R
H36B H 0.1353 -0.0317 -0.1997 0.054 Uiso 1 1 calc R
H36C H 0.2616 0.0114 -0.0907 0.054 Uiso 1 1 calc R
C100 C 0.9997(4) -0.1510(5) 0.4998(5) 0.0439(12) Uani 1 1 d .
H10A H 0.9934 -0.1882 0.4223 0.066 Uiso 1 1 calc R
H10B H 0.9779 -0.2066 0.5117 0.066 Uiso 1 1 calc R
H10C H 1.0765 -0.1059 0.5648 0.066 Uiso 1 1 calc R
O100 O 0.9289(3) -0.0817(3) 0.5008(4) 0.0533(9) Uani 1 1 d .
H100 H 0.9089 -0.0729 0.4439 0.080 Uiso 1 1 calc R
C101 C 0.6507(5) 0.4997(4) 0.5000(5) 0.0454(12) Uani 1 1 d .
H10D H 0.6732 0.5757 0.5678 0.068 Uiso 1 1 calc R
H10E H 0.6099 0.4969 0.4244 0.068 Uiso 1 1 calc R
H10F H 0.7165 0.4758 0.5084 0.068 Uiso 1 1 calc R
O101 O 0.5813(3) 0.4282(3) 0.4992(4) 0.0536(10) Uani 1 1 d .
H101 H 0.5782 0.4640 0.5602 0.080 Uiso 1 1 calc R
O50 O 0.8065(4) 0.2886(4) 0.3765(4) 0.0732(13) Uani 1 1 d .
O51 O 0.7887(4) -0.4298(4) 0.3766(4) 0.0730(13) Uani 1 1 d .
O52 O 0.0877(4) 0.3062(4) 0.3763(4) 0.0738(13) Uani 1 1 d .
O53 O 0.0699(4) -0.4122(4) 0.3765(4) 0.0742(13) Uani 1 1 d .
N1 N 0.4736(6) 0.0879(6) 0.4998(6) 0.0268(15) Uiso 0.50 1 d P
N2 N 0.4117(5) -0.0245(6) 0.5002(6) 0.0237(14) Uiso 0.50 1 d P
C110 C 0.3099(7) -0.0537(7) 0.4999(8) 0.0320(19) Uiso 0.50 1 d P
C111 C 0.4465(7) 0.1908(7) 0.5005(8) 0.0314(19) Uiso 0.50 1 d P
C112 C 0.3794(19) -0.014(2) 0.399(2) 0.180(8) Uiso 0.75 1 d P
C113 C 0.5867(19) 0.1201(19) 0.587(2) 0.172(7) Uiso 0.75 1 d P
C114 C 0.4962(19) 0.031(2) 0.410(2) 0.179(8) Uiso 0.75 1 d P
C115 C 0.490(2) 0.090(2) 0.608(2) 0.184(8) Uiso 0.75 1 d P
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
C2 C1 C6 116.8(3) . .
C2 C1 C28 122.2(3) . .
C6 C1 C28 120.9(3) . .
C3 C2 C1 124.2(3) . .
C2 C3 C4 116.7(3) . .
C2 C3 C7 122.8(3) . .
C4 C3 C7 120.5(3) . .
O4 C4 C5 119.1(3) . .
O4 C4 C3 120.0(3) . .
C5 C4 C3 120.9(3) . .
C4 C5 C6 120.4(3) . .
O6 C6 C5 118.8(3) . .
O6 C6 C1 120.3(3) . .
C5 C6 C1 120.9(3) . .
C3 C7 C8 111.3(3) . .
C3 C7 C29 111.7(3) . .
C8 C7 C29 113.6(3) . .
C9 C8 C13 116.9(3) . .
C9 C8 C7 122.3(3) . .
C13 C8 C7 120.8(3) . .
C8 C9 C10 124.2(3) . .
C9 C10 C11 117.0(3) . .
C9 C10 C14 122.6(3) . .
C11 C10 C14 120.4(3) . .
O11 C11 C12 118.8(3) . .
O11 C11 C10 120.5(3) . .
C12 C11 C10 120.7(3) . .
C13 C12 C11 120.4(3) . .
O13 C13 C12 118.5(3) . .
O13 C13 C8 120.8(3) . .
C12 C13 C8 120.7(3) . .
C10 C14 C15 111.3(3) . .
C10 C14 C31 112.1(3) . .
C15 C14 C31 113.6(3) . .
C16 C15 C20 116.6(3) . .
C16 C15 C14 122.4(3) . .
C20 C15 C14 121.0(3) . .
C17 C16 C15 124.3(3) . .
C16 C17 C18 116.8(3) . .
C16 C17 C21 122.6(3) . .
C18 C17 C21 120.6(3) . .
O18 C18 C19 118.3(3) . .
O18 C18 C17 120.7(3) . .
C19 C18 C17 121.0(3) . .
C20 C19 C18 120.2(3) . .
O20 C20 C19 118.2(3) . .
O20 C20 C15 120.7(3) . .
C19 C20 C15 121.1(3) . .
C22 C21 C17 111.5(3) . .
C22 C21 C33 113.8(3) . .
C17 C21 C33 111.8(3) . .
C23 C22 C27 117.0(3) . .
C23 C22 C21 122.1(3) . .
C27 C22 C21 120.9(3) . .
C22 C23 C24 124.1(3) . .
C25 C24 C23 116.6(3) . .
C25 C24 C28 121.0(3) . .
C23 C24 C28 122.4(3) . .
O25 C25 C26 118.7(3) . .
O25 C25 C24 119.9(3) . .
C26 C25 C24 121.3(3) . .
C27 C26 C25 120.1(3) . .
O27 C27 C26 118.8(3) . .
O27 C27 C22 120.3(3) . .
C26 C27 C22 120.9(3) . .
C24 C28 C1 111.3(3) . .
C24 C28 C35 112.2(3) . .
C1 C28 C35 113.4(3) . .
C30 C29 C7 112.4(3) . .
C32 C31 C14 112.7(3) . .
C34 C33 C21 112.6(3) . .
C36 C35 C28 112.6(3) . .
C113 N1 C114 89.3(13) . .
C113 N1 C112 139.9(13) . .
C114 N1 C112 72.1(12) . .
C113 N1 C115 69.0(12) . .
C114 N1 C115 138.7(13) . .
C112 N1 C115 101.8(13) . .
C113 N1 C111 107.2(11) . .
C114 N1 C111 107.5(11) . .
C112 N1 C111 112.2(11) . .
C115 N1 C111 112.3(11) . .
C113 N1 N2 103.7(10) . .
C114 N1 N2 103.3(11) . .
C112 N1 N2 50.2(10) . .
C115 N1 N2 52.8(10) . .
C111 N1 N2 136.1(6) . .
C113 N1 N2 47.2(10) . 2_656
C114 N1 N2 48.4(10) . 2_656
C112 N1 N2 97.3(10) . 2_656
C115 N1 N2 94.2(10) . 2_656
C111 N1 N2 133.9(6) . 2_656
N2 N1 N2 89.9(4) . 2_656
C113 N2 C114 89.4(13) 2_656 2_656
C113 N2 C112 72.2(12) 2_656 .
C114 N2 C112 140.9(13) 2_656 .
C113 N2 C110 107.7(11) 2_656 .
C114 N2 C110 108.5(11) 2_656 .
C112 N2 C110 109.9(11) . .
C113 N2 C115 138.5(13) 2_656 .
C114 N2 C115 68.5(12) 2_656 .
C112 N2 C115 102.9(14) . .
C110 N2 C115 112.4(11) . .
C113 N2 N1 103.9(10) 2_656 .
C114 N2 N1 103.2(11) 2_656 .
C112 N2 N1 51.8(10) . .
C110 N2 N1 134.8(6) . .
C115 N2 N1 52.4(10) . .
C113 N2 N1 47.8(10) 2_656 2_656
C114 N2 N1 47.8(10) 2_656 2_656
C112 N2 N1 97.6(10) . 2_656
C110 N2 N1 135.1(6) . 2_656
C115 N2 N1 94.2(10) . 2_656
N1 N2 N1 90.1(4) . 2_656
N2 C112 N1 78.0(12) . .
N2 C112 C113 52.1(11) . 2_656
N1 C112 C113 108.4(17) . 2_656
N2 C112 C114 108.5(17) . .
N1 C112 C114 51.7(11) . .
C113 C112 C114 95.8(16) 2_656 .
N2 C113 N1 84.9(13) 2_656 .
N2 C113 C115 110.3(17) 2_656 .
N1 C113 C115 58.8(12) . .
N2 C113 C112 55.7(12) 2_656 2_656
N1 C113 C112 110.1(17) . 2_656
C115 C113 C112 82.1(16) . 2_656
N2 C113 C114 45.9(10) 2_656 .
N1 C113 C114 45.4(10) . .
C115 C113 C114 97.4(16) . .
C112 C113 C114 95.4(16) 2_656 .
N1 C114 N2 83.9(14) . 2_656
N1 C114 C115 109.9(17) . 2_656
N2 C114 C115 58.9(12) 2_656 2_656
N1 C114 C112 56.2(12) . .
N2 C114 C112 109.0(17) 2_656 .
C115 C114 C112 81.2(16) 2_656 .
N1 C114 C113 45.3(10) . .
N2 C114 C113 44.8(10) 2_656 .
C115 C114 C113 97.0(16) 2_656 .
C112 C114 C113 94.9(16) . .
N1 C115 N2 74.8(12) . .
N1 C115 C114 108.2(17) . 2_656
N2 C115 C114 52.6(12) . 2_656
N1 C115 C113 52.2(11) . .
N2 C115 C113 107.7(17) . .
C114 C115 C113 98.2(17) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C4 1.374(4) .
O6 C6 1.377(4) .
O11 C11 1.370(5) .
O13 C13 1.374(5) .
O18 C18 1.374(4) .
O20 C20 1.374(4) .
O25 C25 1.376(5) .
O27 C27 1.375(4) .
C1 C2 1.393(5) .
C1 C6 1.400(5) .
C1 C28 1.524(5) .
C2 C3 1.391(5) .
C3 C4 1.406(5) .
C3 C7 1.520(5) .
C4 C5 1.385(5) .
C5 C6 1.387(5) .
C7 C8 1.525(5) .
C7 C29 1.542(5) .
C8 C9 1.389(5) .
C8 C13 1.401(5) .
C9 C10 1.392(5) .
C10 C11 1.397(5) .
C10 C14 1.521(5) .
C11 C12 1.390(5) .
C12 C13 1.389(5) .
C14 C15 1.522(5) .
C14 C31 1.542(5) .
C15 C16 1.393(5) .
C15 C20 1.404(5) .
C16 C17 1.392(5) .
C17 C18 1.398(5) .
C17 C21 1.523(5) .
C18 C19 1.392(5) .
C19 C20 1.385(5) .
C21 C22 1.520(5) .
C21 C33 1.544(5) .
C22 C23 1.392(5) .
C22 C27 1.399(5) .
C23 C24 1.399(5) .
C24 C25 1.393(5) .
C24 C28 1.517(5) .
C25 C26 1.391(6) .
C26 C27 1.386(5) .
C28 C35 1.543(5) .
C29 C30 1.524(6) .
C31 C32 1.518(6) .
C33 C34 1.521(5) .
C35 C36 1.522(6) .
C100 O100 1.397(6) .
C101 O101 1.396(6) .
N1 C113 1.37(2) .
N1 C114 1.38(2) .
N1 C112 1.46(2) .
N1 C115 1.49(2) .
N1 C111 1.497(11) .
N1 N2 1.814(10) .
N1 N2 1.847(9) 2_656
N2 C113 1.36(2) 2_656
N2 C114 1.39(2) 2_656
N2 C112 1.43(2) .
N2 C110 1.491(11) .
N2 C115 1.50(2) .
N2 N1 1.847(9) 2_656
C112 C113 1.64(3) 2_656
C112 C114 1.67(3) .
C113 N2 1.36(2) 2_656
C113 C115 1.62(3) .
C113 C112 1.64(3) 2_656
C113 C114 1.93(3) .
C114 N2 1.39(2) 2_656
C114 C115 1.62(3) 2_656
C115 C114 1.62(3) 2_656
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
O4 H4 O50 0.82 1.87 2.691(5) 176.0 .
O6 H6 O101 0.82 1.93 2.734(5) 165.3 .
O11 H11 O51 0.82 1.88 2.693(5) 173.0 .
O13 H13 O4 0.82 1.96 2.779(4) 175.0 .
O18 H18 O27 0.82 1.96 2.781(4) 176.2 .
O20 H20 O11 0.82 1.98 2.781(4) 165.4 .
O25 H25 O52 0.82 1.87 2.692(5) 174.5 .
O27 H27 O100 0.82 1.94 2.738(5) 165.5 2_656
O100 H100 O13 0.82 2.12 2.742(5) 132.9 .
O101 H101 O20 0.82 2.06 2.735(5) 138.7 2_656
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 C1 C2 C3 -1.1(5) . .
C28 C1 C2 C3 178.7(3) . .
C1 C2 C3 C4 1.3(5) . .
C1 C2 C3 C7 -177.8(3) . .
C2 C3 C4 O4 178.7(3) . .
C7 C3 C4 O4 -2.2(5) . .
C2 C3 C4 C5 -0.7(5) . .
C7 C3 C4 C5 178.4(3) . .
O4 C4 C5 C6 -179.4(3) . .
C3 C4 C5 C6 0.0(6) . .
C4 C5 C6 O6 -179.8(3) . .
C4 C5 C6 C1 0.2(6) . .
C2 C1 C6 O6 -179.7(3) . .
C28 C1 C6 O6 0.5(5) . .
C2 C1 C6 C5 0.3(5) . .
C28 C1 C6 C5 -179.5(3) . .
C2 C3 C7 C8 -86.5(4) . .
C4 C3 C7 C8 94.4(4) . .
C2 C3 C7 C29 41.8(5) . .
C4 C3 C7 C29 -137.3(4) . .
C3 C7 C8 C9 85.7(4) . .
C29 C7 C8 C9 -41.5(5) . .
C3 C7 C8 C13 -94.6(4) . .
C29 C7 C8 C13 138.3(3) . .
C13 C8 C9 C10 -0.8(5) . .
C7 C8 C9 C10 179.0(3) . .
C8 C9 C10 C11 0.9(5) . .
C8 C9 C10 C14 -177.7(3) . .
C9 C10 C11 O11 178.8(3) . .
C14 C10 C11 O11 -2.5(5) . .
C9 C10 C11 C12 -0.5(5) . .
C14 C10 C11 C12 178.2(3) . .
O11 C11 C12 C13 -179.4(3) . .
C10 C11 C12 C13 -0.1(6) . .
C11 C12 C13 O13 -179.7(3) . .
C11 C12 C13 C8 0.2(6) . .
C9 C8 C13 O13 -179.9(3) . .
C7 C8 C13 O13 0.4(5) . .
C9 C8 C13 C12 0.2(5) . .
C7 C8 C13 C12 -179.6(3) . .
C9 C10 C14 C15 -86.9(4) . .
C11 C10 C14 C15 94.5(4) . .
C9 C10 C14 C31 41.6(5) . .
C11 C10 C14 C31 -137.0(4) . .
C10 C14 C15 C16 85.7(4) . .
C31 C14 C15 C16 -42.0(5) . .
C10 C14 C15 C20 -94.4(4) . .
C31 C14 C15 C20 137.9(4) . .
C20 C15 C16 C17 -1.1(5) . .
C14 C15 C16 C17 178.8(3) . .
C15 C16 C17 C18 1.5(5) . .
C15 C16 C17 C21 -177.9(3) . .
C16 C17 C18 O18 179.3(3) . .
C21 C17 C18 O18 -1.3(5) . .
C16 C17 C18 C19 -0.9(5) . .
C21 C17 C18 C19 178.6(3) . .
O18 C18 C19 C20 179.7(3) . .
C17 C18 C19 C20 -0.1(6) . .
C18 C19 C20 O20 -179.9(3) . .
C18 C19 C20 C15 0.5(6) . .
C16 C15 C20 O20 -179.5(3) . .
C14 C15 C20 O20 0.6(5) . .
C16 C15 C20 C19 0.0(5) . .
C14 C15 C20 C19 -179.9(3) . .
C16 C17 C21 C22 -86.6(4) . .
C18 C17 C21 C22 94.0(4) . .
C16 C17 C21 C33 42.1(5) . .
C18 C17 C21 C33 -137.3(3) . .
C17 C21 C22 C23 86.0(4) . .
C33 C21 C22 C23 -41.7(5) . .
C17 C21 C22 C27 -94.4(4) . .
C33 C21 C22 C27 138.0(3) . .
C27 C22 C23 C24 -0.7(5) . .
C21 C22 C23 C24 178.9(3) . .
C22 C23 C24 C25 0.9(5) . .
C22 C23 C24 C28 -177.8(3) . .
C23 C24 C25 O25 179.0(3) . .
C28 C24 C25 O25 -2.3(5) . .
C23 C24 C25 C26 -0.4(5) . .
C28 C24 C25 C26 178.4(3) . .
O25 C25 C26 C27 -179.7(3) . .
C24 C25 C26 C27 -0.3(6) . .
C25 C26 C27 O27 -179.7(3) . .
C25 C26 C27 C22 0.6(5) . .
C23 C22 C27 O27 -179.7(3) . .
C21 C22 C27 O27 0.6(5) . .
C23 C22 C27 C26 0.0(5) . .
C21 C22 C27 C26 -179.7(3) . .
C25 C24 C28 C1 94.4(4) . .
C23 C24 C28 C1 -87.0(4) . .
C25 C24 C28 C35 -137.3(3) . .
C23 C24 C28 C35 41.3(5) . .
C2 C1 C28 C24 86.1(4) . .
C6 C1 C28 C24 -94.1(4) . .
C2 C1 C28 C35 -41.6(5) . .
C6 C1 C28 C35 138.2(4) . .
C3 C7 C29 C30 172.4(3) . .
C8 C7 C29 C30 -60.6(4) . .
C10 C14 C31 C32 172.3(3) . .
C15 C14 C31 C32 -60.4(4) . .
C22 C21 C33 C34 -60.6(4) . .
C17 C21 C33 C34 171.9(3) . .
C24 C28 C35 C36 172.1(3) . .
C1 C28 C35 C36 -60.7(4) . .
C113 N1 N2 C113 -91.9(14) . 2_656
C114 N1 N2 C113 0.6(14) . 2_656
C112 N1 N2 C113 53.4(15) . 2_656
C115 N1 N2 C113 -141.5(15) . 2_656
C111 N1 N2 C113 134.4(13) . 2_656
N2 N1 N2 C113 -46.3(10) 2_656 2_656
C113 N1 N2 C114 0.7(14) . 2_656
C114 N1 N2 C114 93.3(14) . 2_656
C112 N1 N2 C114 146.0(16) . 2_656
C115 N1 N2 C114 -48.9(15) . 2_656
C111 N1 N2 C114 -133.0(13) . 2_656
N2 N1 N2 C114 46.4(10) 2_656 2_656
C113 N1 N2 C112 -145.3(16) . .
C114 N1 N2 C112 -52.7(15) . .
C115 N1 N2 C112 165.1(17) . .
C111 N1 N2 C112 81.0(15) . .
N2 N1 N2 C112 -99.6(13) 2_656 .
C113 N1 N2 C110 134.6(13) . .
C114 N1 N2 C110 -132.8(13) . .
C112 N1 N2 C110 -80.1(14) . .
C115 N1 N2 C110 85.0(14) . .
C111 N1 N2 C110 0.9(13) . .
N2 N1 N2 C110 -179.8(9) 2_656 .
C113 N1 N2 C115 49.6(14) . .
C114 N1 N2 C115 142.2(16) . .
C112 N1 N2 C115 -165.1(17) . .
C111 N1 N2 C115 -84.1(14) . .
N2 N1 N2 C115 95.3(12) 2_656 .
C113 N1 N2 N1 -45.6(10) . 2_656
C114 N1 N2 N1 46.9(10) . 2_656
C112 N1 N2 N1 99.6(13) . 2_656
C115 N1 N2 N1 -95.3(12) . 2_656
C111 N1 N2 N1 -179.4(10) . 2_656
N2 N1 N2 N1 0.0 2_656 2_656
C113 N2 C112 N1 -125.1(14) 2_656 .
C114 N2 C112 N1 -60(2) 2_656 .
C110 N2 C112 N1 132.0(8) . .
C115 N2 C112 N1 12.1(13) . .
N1 N2 C112 N1 -84.1(9) 2_656 .
C114 N2 C112 C113 66(2) 2_656 2_656
C110 N2 C112 C113 -102.9(12) . 2_656
C115 N2 C112 C113 137.2(13) . 2_656
N1 N2 C112 C113 125.1(14) . 2_656
N1 N2 C112 C113 41.0(11) 2_656 2_656
C113 N2 C112 C114 -82.8(18) 2_656 .
C114 N2 C112 C114 -17(3) 2_656 .
C110 N2 C112 C114 174.3(13) . .
C115 N2 C112 C114 54.4(19) . .
N1 N2 C112 C114 42.3(12) . .
N1 N2 C112 C114 -41.7(16) 2_656 .
C113 N1 C112 N2 59(2) . .
C114 N1 C112 N2 125.5(14) . .
C115 N1 C112 N2 -12.1(13) . .
C111 N1 C112 N2 -132.3(9) . .
N2 N1 C112 N2 83.8(9) 2_656 .
C113 N1 C112 C113 16(3) . 2_656
C114 N1 C112 C113 82.7(18) . 2_656
C115 N1 C112 C113 -55.0(19) . 2_656
C111 N1 C112 C113 -175.2(13) . 2_656
N2 N1 C112 C113 -42.9(12) . 2_656
N2 N1 C112 C113 40.9(16) 2_656 2_656
C113 N1 C112 C114 -66(2) . .
C115 N1 C112 C114 -137.6(14) . .
C111 N1 C112 C114 102.1(13) . .
N2 N1 C112 C114 -125.5(14) . .
N2 N1 C112 C114 -41.8(11) 2_656 .
C114 N1 C113 N2 -26.6(13) . 2_656
C112 N1 C113 N2 34(3) . 2_656
C115 N1 C113 N2 117.4(15) . 2_656
C111 N1 C113 N2 -134.7(9) . 2_656
N2 N1 C113 N2 76.9(11) . 2_656
C114 N1 C113 C115 -144.0(14) . .
C112 N1 C113 C115 -83(2) . .
C111 N1 C113 C115 107.9(12) . .
N2 N1 C113 C115 -40.5(12) . .
N2 N1 C113 C115 -117.4(15) 2_656 .
C114 N1 C113 C112 -77.2(18) . 2_656
C112 N1 C113 C112 -17(3) . 2_656
C115 N1 C113 C112 66.8(17) . 2_656
C111 N1 C113 C112 174.7(13) . 2_656
N2 N1 C113 C112 26.3(17) . 2_656
N2 N1 C113 C112 -50.6(13) 2_656 2_656
C112 N1 C113 C114 61(2) . .
C115 N1 C113 C114 144.0(14) . .
C111 N1 C113 C114 -108.1(12) . .
N2 N1 C113 C114 103.5(11) . .
N2 N1 C113 C114 26.6(13) 2_656 .
C113 N1 C114 N2 26.1(13) . 2_656
C112 N1 C114 N2 -117.8(15) . 2_656
C115 N1 C114 N2 -30(2) . 2_656
C111 N1 C114 N2 133.9(9) . 2_656
N2 N1 C114 N2 -77.8(10) . 2_656
C113 N1 C114 C115 79.8(19) . 2_656
C112 N1 C114 C115 -64.0(17) . 2_656
C115 N1 C114 C115 24(3) . 2_656
C111 N1 C114 C115 -172.4(14) . 2_656
N2 N1 C114 C115 -24.0(18) . 2_656
N2 N1 C114 C115 53.8(14) 2_656 2_656
C113 N1 C114 C112 143.9(13) . .
C115 N1 C114 C112 88(2) . .
C111 N1 C114 C112 -108.3(12) . .
N2 N1 C114 C112 40.0(11) . .
N2 N1 C114 C112 117.8(15) 2_656 .
C112 N1 C114 C113 -143.9(13) . .
C115 N1 C114 C113 -56(2) . .
C111 N1 C114 C113 107.8(12) . .
N2 N1 C114 C113 -103.9(11) . .
N2 N1 C114 C113 -26.1(13) 2_656 .
N2 C112 C114 N1 -57.1(14) . .
C113 C112 C114 N1 -109.0(16) 2_656 .
N2 C112 C114 N2 11(2) . 2_656
N1 C112 C114 N2 68.5(15) . 2_656
C113 C112 C114 N2 -40(2) 2_656 2_656
N2 C112 C114 C115 64.2(18) . 2_656
N1 C112 C114 C115 121.2(16) . 2_656
C113 C112 C114 C115 12.2(17) 2_656 2_656
N2 C112 C114 C113 -32.2(17) . .
N1 C112 C114 C113 24.9(9) . .
C113 C112 C114 C113 -84.1(16) 2_656 .
N2 C113 C114 N1 141.6(18) 2_656 .
C115 C113 C114 N1 30.5(12) . .
C112 C113 C114 N1 113.1(17) 2_656 .
N1 C113 C114 N2 -141.6(18) . 2_656
C115 C113 C114 N2 -111.2(17) . 2_656
C112 C113 C114 N2 -28.5(11) 2_656 2_656
N2 C113 C114 C115 30.5(12) 2_656 2_656
N1 C113 C114 C115 -111.2(18) . 2_656
C115 C113 C114 C115 -80.7(18) . 2_656
C112 C113 C114 C115 2.0(16) 2_656 2_656
N2 C113 C114 C112 112.2(17) 2_656 .
N1 C113 C114 C112 -29.4(11) . .
C115 C113 C114 C112 1.0(16) . .
C112 C113 C114 C112 83.7(17) 2_656 .
C113 N1 C115 N2 -127.5(14) . .
C114 N1 C115 N2 -65(2) . .
C112 N1 C115 N2 11.6(13) . .
C111 N1 C115 N2 131.8(8) . .
N2 N1 C115 N2 -86.8(8) 2_656 .
C113 N1 C115 C114 -86.3(18) . 2_656
C114 N1 C115 C114 -23(3) . 2_656
C112 N1 C115 C114 52.9(19) . 2_656
C111 N1 C115 C114 173.1(13) . 2_656
N2 N1 C115 C114 41.3(12) . 2_656
N2 N1 C115 C114 -45.5(16) 2_656 2_656
C114 N1 C115 C113 63(2) . .
C112 N1 C115 C113 139.2(14) . .
C111 N1 C115 C113 -100.6(13) . .
N2 N1 C115 C113 127.5(14) . .
N2 N1 C115 C113 40.8(11) 2_656 .
C113 N2 C115 N1 66(2) 2_656 .
C114 N2 C115 N1 128.0(15) 2_656 .
C112 N2 C115 N1 -12.0(13) . .
C110 N2 C115 N1 -130.2(8) . .
N1 N2 C115 N1 86.8(8) 2_656 .
C113 N2 C115 C114 -62(2) 2_656 2_656
C112 N2 C115 C114 -139.9(14) . 2_656
C110 N2 C115 C114 101.9(13) . 2_656
N1 N2 C115 C114 -128.0(15) . 2_656
N1 N2 C115 C114 -41.1(11) 2_656 2_656
C113 N2 C115 C113 24(3) 2_656 .
C114 N2 C115 C113 86.8(18) 2_656 .
C112 N2 C115 C113 -53.1(19) . .
C110 N2 C115 C113 -171.3(13) . .
N1 N2 C115 C113 -41.1(12) . .
N1 N2 C115 C113 45.7(15) 2_656 .
N2 C113 C115 N1 -70.5(15) 2_656 .
C112 C113 C115 N1 -119.4(16) 2_656 .
C114 C113 C115 N1 -24.9(9) . .
N2 C113 C115 N2 -17(2) 2_656 .
N1 C113 C115 N2 53.5(13) . .
C112 C113 C115 N2 -65.9(17) 2_656 .
C114 C113 C115 N2 28.5(17) . .
N2 C113 C115 C114 36(2) 2_656 2_656
N1 C113 C115 C114 106.7(17) . 2_656
C112 C113 C115 C114 -12.6(17) 2_656 2_656
C114 C113 C115 C114 81.8(18) . 2_656
