#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/09/2220971.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220971
loop_
_publ_author_name
'Hippius, Catharina'
'Würthner, Frank'
'Bolte, Michael'
_publ_section_title
;
 5-Bromo-17-nitro-26,28-prop-2-enoxy-25,27-dipropoxycalix[4]arene
;
_journal_coeditor_code           AT2726
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o617
_journal_paper_doi               10.1107/S160053680900659X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C40 H42 Br N O6'
_chemical_formula_moiety         'C40 H42 Br N O6'
_chemical_formula_sum            'C40 H42 Br N O6'
_chemical_formula_weight         712.66
_chemical_name_systematic
;
5-Bromo-17-nitro-26,28-prop-2-enoxy-25,27-dipropoxycalix[4]arene
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.530(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.001(3)
_cell_length_b                   8.4963(14)
_cell_length_c                   19.909(3)
_cell_measurement_reflns_used    3120
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      3.5
_cell_volume                     3604.6(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       ω
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1580
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9833
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.8805
_exptl_absorpt_correction_T_min  0.7477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.289
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0645
_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)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                1538
_reflns_number_total             3366
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2726.cif
_cod_data_source_block           I
_cod_original_cell_volume        3604.6(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220971
_cod_database_fobs_code          2220971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.73186(7) 1.08989(19) 0.62438(6) 0.0654(5) Uani d P 0.50 A 1
N N1 0.7175(3) 1.0605(11) 0.6027(4) 0.050 Uiso d PD 0.50 A 2
O O11 0.7045(4) 1.0828(14) 0.6532(4) 0.110(4) Uani d PD 0.50 A 2
O O12 0.7628(3) 1.1127(11) 0.6024(5) 0.086(3) Uani d PD 0.50 A 2
O O1 0.55519(13) 0.6827(4) 0.34459(15) 0.0402(8) Uani d . 1 . .
O O2 0.58956(14) 0.6443(4) 0.19972(16) 0.0444(8) Uani d . 1 . .
C C1 0.5086(2) 0.8009(6) 0.4372(2) 0.0474(13) Uani d . 1 . .
H H1A 0.5030 0.8392 0.4801 0.057 Uiso calc R 1 . .
H H1B 0.4993 0.6867 0.4303 0.057 Uiso calc R 1 . .
C C2 0.6667(2) 0.7893(6) 0.3528(2) 0.0438(12) Uani d . 1 B .
H H2A 0.6624 0.6752 0.3410 0.053 Uiso calc R 1 . .
H H2B 0.7104 0.8205 0.3711 0.053 Uiso calc R 1 . .
C C11 0.5757(2) 0.8291(5) 0.4588(2) 0.0395(12) Uani d . 1 . .
C C12 0.5960(2) 0.7747(5) 0.4091(2) 0.0356(11) Uani d . 1 B .
C C13 0.6528(2) 0.8223(5) 0.4169(2) 0.0358(11) Uani d . 1 . .
C C14 0.69268(19) 0.9186(5) 0.48264(18) 0.0402(11) Uani d D 1 A .
H H14 0.7317 0.9536 0.4906 0.048 Uiso calc R 1 . .
C C15 0.6751(2) 0.9614(4) 0.53478(18) 0.0416(12) Uani d D 1 . .
C C16 0.61726(18) 0.9227(5) 0.5234(2) 0.0450(12) Uani d D 1 A .
H H16 0.6057 0.9592 0.5592 0.054 Uiso calc R 1 . .
C C17 0.5514(5) 0.5159(14) 0.3672(9) 0.071(4) Uani d PD 0.625(13) B 1
H H17A 0.5487 0.5163 0.4150 0.086 Uiso calc PR 0.625(13) B 1
H H17B 0.5128 0.4659 0.3241 0.086 Uiso calc PR 0.625(13) B 1
C C18 0.6064(5) 0.4232(11) 0.3824(6) 0.066(4) Uani d PD 0.625(13) B 1
H H18 0.6161 0.4200 0.3422 0.079 Uiso calc PR 0.625(13) B 1
C C19 0.6430(7) 0.3450(13) 0.4472(7) 0.082(4) Uani d PD 0.625(13) B 1
H H19A 0.6348 0.3454 0.4888 0.098 Uiso calc PR 0.625(13) B 1
H H19B 0.6777 0.2877 0.4528 0.098 Uiso calc PR 0.625(13) B 1
C C17' 0.5755(9) 0.526(2) 0.3452(9) 0.053(5) Uani d PDU 0.375(13) B 2
H H17C 0.6208 0.5247 0.3641 0.064 Uiso calc PR 0.375(13) B 2
H H17D 0.5522 0.4812 0.2913 0.064 Uiso calc PR 0.375(13) B 2
C C18' 0.5636(8) 0.4314(19) 0.3980(8) 0.057(6) Uani d PDU 0.375(13) B 2
H H18' 0.5224 0.4326 0.3891 0.068 Uiso calc PR 0.375(13) B 2
C C19' 0.6059(12) 0.346(2) 0.4563(10) 0.080(7) Uani d PDU 0.375(13) B 2
H H19C 0.6476 0.3419 0.4669 0.096 Uiso calc PR 0.375(13) B 2
H H19D 0.5949 0.2878 0.4881 0.096 Uiso calc PR 0.375(13) B 2
C C21 0.62150(19) 0.8809(6) 0.2786(2) 0.0368(11) Uani d . 1 . .
C C22 0.5834(2) 0.8061(6) 0.2053(2) 0.0370(11) Uani d . 1 B .
C C23 0.53622(19) 0.8876(6) 0.1391(2) 0.0404(12) Uani d . 1 . .
C C24 0.5298(2) 1.0487(6) 0.1459(2) 0.0458(13) Uani d . 1 B .
H H24 0.4985 1.1061 0.1018 0.055 Uiso calc R 1 . .
C C25 0.5683(2) 1.1257(6) 0.2160(3) 0.0557(15) Uani d . 1 . .
H H25 0.5639 1.2360 0.2195 0.067 Uiso calc R 1 B .
C C26 0.6134(2) 1.0433(6) 0.2817(2) 0.0450(13) Uani d . 1 B .
H H26 0.6393 1.0982 0.3297 0.054 Uiso calc R 1 . .
C C27 0.6382(4) 0.6220(8) 0.1775(6) 0.038(2) Uani d PD 0.717(14) C 1
H H27A 0.6793 0.6649 0.2189 0.045 Uiso calc PR 0.717(14) C 1
H H27B 0.6252 0.6751 0.1270 0.045 Uiso calc PR 0.717(14) C 1
C C28 0.6421(3) 0.4457(8) 0.1700(5) 0.042(2) Uani d PD 0.717(14) C 1
H H28A 0.6012 0.4059 0.1268 0.051 Uiso calc PR 0.717(14) C 1
H H28B 0.6513 0.3941 0.2195 0.051 Uiso calc PR 0.717(14) C 1
C C29 0.6936(5) 0.4045(18) 0.1529(7) 0.048(3) Uani d PD 0.717(14) C 1
H H29A 0.6964 0.2898 0.1502 0.072 Uiso calc PR 0.717(14) C 1
H H29B 0.7339 0.4460 0.1951 0.072 Uiso calc PR 0.717(14) C 1
H H29C 0.6833 0.4511 0.1025 0.072 Uiso calc PR 0.717(14) C 1
C C27' 0.6423(11) 0.562(4) 0.2081(11) 0.052(7) Uani d PDU 0.283(14) C 2
H H27C 0.6514 0.4696 0.2427 0.063 Uiso calc PR 0.283(14) C 2
H H27D 0.6795 0.6318 0.2334 0.063 Uiso calc PR 0.283(14) C 2
C C28' 0.6306(10) 0.509(3) 0.1297(11) 0.052(6) Uani d PDU 0.283(14) C 2
H H28C 0.6113 0.5955 0.0912 0.062 Uiso calc PR 0.283(14) C 2
H H28D 0.6007 0.4193 0.1105 0.062 Uiso calc PR 0.283(14) C 2
C C29' 0.6917(16) 0.457(5) 0.135(2) 0.066(13) Uani d PDU 0.283(14) C 2
H H29D 0.6817 0.3900 0.0901 0.108 Uiso calc PR 0.283(14) C 2
H H29E 0.7176 0.3979 0.1842 0.108 Uiso calc PR 0.283(14) C 2
H H29F 0.7147 0.5501 0.1350 0.108 Uiso calc PR 0.283(14) C 2
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'
Br Br -0.2901 2.4595 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O12 N1 O11 . . 126.5(6) ?
O12 N1 C15 . . 115.4(5) ?
O11 N1 C15 . . 118.2(5) ?
C12 O1 C17' . . 115.6(7) ?
C12 O1 C17 . . 112.6(6) ?
C22 O2 C27' . . 127.5(12) ?
C22 O2 C27 . . 106.7(4) ?
C11 C1 C23 . 2_655 109.5(4) ?
C11 C1 H1A . . 109.8 ?
C23 C1 H1A 2_655 . 109.8 ?
C11 C1 H1B . . 109.8 ?
C23 C1 H1B 2_655 . 109.8 ?
H1A C1 H1B . . 108.2 ?
C13 C2 C21 . . 110.0(4) ?
C13 C2 H2A . . 109.7 ?
C21 C2 H2A . . 109.7 ?
C13 C2 H2B . . 109.7 ?
C21 C2 H2B . . 109.7 ?
H2A C2 H2B . . 108.2 ?
C16 C11 C12 . . 117.8(4) ?
C16 C11 C1 . . 121.8(4) ?
C12 C11 C1 . . 120.1(4) ?
O1 C12 C11 . . 118.4(4) ?
O1 C12 C13 . . 118.4(4) ?
C11 C12 C13 . . 122.9(4) ?
C12 C13 C14 . . 116.8(4) ?
C12 C13 C2 . . 121.2(4) ?
C14 C13 C2 . . 121.6(4) ?
C15 C14 C13 . . 120.1(4) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C16 . . 122.4(3) ?
C14 C15 N1 . . 119.0(4) ?
C16 C15 N1 . . 118.5(4) ?
C14 C15 Br1 . . 118.4(3) ?
C16 C15 Br1 . . 119.1(3) ?
C15 C16 C11 . . 119.6(4) ?
C15 C16 H16 . . 120.2 ?
C11 C16 H16 . . 120.2 ?
C18 C17 O1 . . 111.6(10) ?
C18 C17 H17A . . 109.3 ?
O1 C17 H17A . . 109.3 ?
C18 C17 H17B . . 109.3 ?
O1 C17 H17B . . 109.3 ?
H17A C17 H17B . . 108.0 ?
C19 C18 C17 . . 124.8(13) ?
C19 C18 H18 . . 117.6 ?
C17 C18 H18 . . 117.6 ?
C18 C19 H19A . . 120.0 ?
C18 C19 H19B . . 120.0 ?
H19A C19 H19B . . 120.0 ?
O1 C17' C18' . . 108.2(15) ?
O1 C17' H17C . . 110.1 ?
C18' C17' H17C . . 110.1 ?
O1 C17' H17D . . 110.1 ?
C18' C17' H17D . . 110.1 ?
H17C C17' H17D . . 108.4 ?
C19' C18' C17' . . 124.5(19) ?
C19' C18' H18' . . 117.7 ?
C17' C18' H18' . . 117.7 ?
C18' C19' H19C . . 120.0 ?
C18' C19' H19D . . 120.0 ?
H19C C19' H19D . . 120.0 ?
C26 C21 C22 . . 117.0(4) ?
C26 C21 C2 . . 120.8(4) ?
C22 C21 C2 . . 122.1(4) ?
O2 C22 C23 . . 118.9(4) ?
O2 C22 C21 . . 118.9(4) ?
C23 C22 C21 . . 122.0(4) ?
C24 C23 C22 . . 118.3(4) ?
C24 C23 C1 . 2_655 120.7(4) ?
C22 C23 C1 . 2_655 121.0(5) ?
C25 C24 C23 . . 120.7(4) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C24 C25 C26 . . 120.5(5) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C25 C26 C21 . . 121.3(4) ?
C25 C26 H26 . . 119.3 ?
C21 C26 H26 . . 119.3 ?
O2 C27 C28 . . 104.9(7) ?
O2 C27 H27A . . 110.8 ?
C28 C27 H27A . . 110.8 ?
O2 C27 H27B . . 110.8 ?
C28 C27 H27B . . 110.8 ?
H27A C27 H27B . . 108.8 ?
C27 C28 C29 . . 110.7(8) ?
C27 C28 H28A . . 109.5 ?
C29 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
C29 C28 H28B . . 109.5 ?
H28A C28 H28B . . 108.1 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O2 C27' C28' . . 111.2(19) ?
O2 C27' H27C . . 109.4 ?
C28' C27' H27C . . 109.4 ?
O2 C27' H27D . . 109.4 ?
C28' C27' H27D . . 109.4 ?
H27C C27' H27D . . 108.0 ?
C27' C28' C29' . . 111.5(19) ?
C27' C28' H28C . . 109.3 ?
C29' C28' H28C . . 109.3 ?
C27' C28' H28D . . 109.3 ?
C29' C28' H28D . . 109.3 ?
H28C C28' H28D . . 108.0 ?
C28' C29' H29D . . 109.5 ?
C28' C29' H29E . . 109.5 ?
H29D C29' H29E . . 109.5 ?
C28' C29' H29F . . 109.5 ?
H29D C29' H29F . . 109.5 ?
H29E C29' H29F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C15 . 1.934(3) ?
N1 O12 . 1.2200(11) ?
N1 O11 . 1.2203(10) ?
N1 C15 . 1.4704(10) ?
O1 C12 . 1.390(5) ?
O1 C17' . 1.426(18) ?
O1 C17 . 1.505(13) ?
O2 C22 . 1.394(5) ?
O2 C27' . 1.42(3) ?
O2 C27 . 1.508(9) ?
C1 C11 . 1.518(6) ?
C1 C23 2_655 1.525(6) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C13 . 1.514(6) ?
C2 C21 . 1.523(6) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C11 C16 . 1.403(5) ?
C11 C12 . 1.404(6) ?
C12 C13 . 1.404(6) ?
C13 C14 . 1.418(5) ?
C14 C15 . 1.372(6) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.380(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.473(12) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.307(11) ?
C18 H18 . 0.9500 ?
C19 H19A . 0.9500 ?
C19 H19B . 0.9500 ?
C17' C18' . 1.470(15) ?
C17' H17C . 0.9900 ?
C17' H17D . 0.9900 ?
C18' C19' . 1.307(16) ?
C18' H18' . 0.9500 ?
C19' H19C . 0.9500 ?
C19' H19D . 0.9500 ?
C21 C26 . 1.401(6) ?
C21 C22 . 1.409(5) ?
C22 C23 . 1.408(6) ?
C23 C24 . 1.393(7) ?
C23 C1 2_655 1.525(6) ?
C24 C25 . 1.377(6) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.389(6) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 C28 . 1.513(9) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.533(10) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C27' C28' . 1.500(16) ?
C27' H27C . 0.9900 ?
C27' H27D . 0.9900 ?
C28' C29' . 1.537(17) ?
C28' H28C . 0.9900 ?
C28' H28D . 0.9900 ?
C29' H29D . 0.9800 ?
C29' H29E . 0.9800 ?
C29' H29F . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23 C1 C11 C16 2_655 . . . 109.7(5) ?
C23 C1 C11 C12 2_655 . . . -63.7(6) ?
C17' O1 C12 C11 . . . . -116.6(9) ?
C17 O1 C12 C11 . . . . -76.8(7) ?
C17' O1 C12 C13 . . . . 69.9(9) ?
C17 O1 C12 C13 . . . . 109.6(6) ?
C16 C11 C12 O1 . . . . -179.6(4) ?
C1 C11 C12 O1 . . . . -5.9(6) ?
C16 C11 C12 C13 . . . . -6.4(6) ?
C1 C11 C12 C13 . . . . 167.3(4) ?
O1 C12 C13 C14 . . . . 178.8(4) ?
C11 C12 C13 C14 . . . . 5.6(6) ?
O1 C12 C13 C2 . . . . 6.3(6) ?
C11 C12 C13 C2 . . . . -166.9(4) ?
C21 C2 C13 C12 . . . . 65.6(5) ?
C21 C2 C13 C14 . . . . -106.5(4) ?
C12 C13 C14 C15 . . . . -0.2(6) ?
C2 C13 C14 C15 . . . . 172.3(4) ?
C13 C14 C15 C16 . . . . -4.3(6) ?
C13 C14 C15 N1 . . . . 179.6(6) ?
C13 C14 C15 Br1 . . . . 178.9(3) ?
O12 N1 C15 C14 . . . . 8.1(12) ?
O11 N1 C15 C14 . . . . -171.8(9) ?
O12 N1 C15 C16 . . . . -168.1(8) ?
O11 N1 C15 C16 . . . . 11.9(13) ?
C14 C15 C16 C11 . . . . 3.5(6) ?
N1 C15 C16 C11 . . . . 179.6(6) ?
Br1 C15 C16 C11 . . . . -179.8(3) ?
C12 C11 C16 C15 . . . . 1.8(6) ?
C1 C11 C16 C15 . . . . -171.8(4) ?
C12 O1 C17 C18 . . . . -77.5(10) ?
C17' O1 C17 C18 . . . . 25.5(12) ?
O1 C17 C18 C19 . . . . 125.5(13) ?
C12 O1 C17' C18' . . . . 79.0(13) ?
C17 O1 C17' C18' . . . . -14.8(11) ?
O1 C17' C18' C19' . . . . -126.8(19) ?
C13 C2 C21 C26 . . . . 52.0(6) ?
C13 C2 C21 C22 . . . . -124.0(4) ?
C27' O2 C22 C23 . . . . 118.1(10) ?
C27 O2 C22 C23 . . . . 93.9(5) ?
C27' O2 C22 C21 . . . . -66.3(11) ?
C27 O2 C22 C21 . . . . -90.5(5) ?
C26 C21 C22 O2 . . . . -179.5(4) ?
C2 C21 C22 O2 . . . . -3.4(6) ?
C26 C21 C22 C23 . . . . -4.1(6) ?
C2 C21 C22 C23 . . . . 172.1(4) ?
O2 C22 C23 C24 . . . . 178.8(4) ?
C21 C22 C23 C24 . . . . 3.4(6) ?
O2 C22 C23 C1 . . . 2_655 1.5(6) ?
C21 C22 C23 C1 . . . 2_655 -173.9(4) ?
C22 C23 C24 C25 . . . . -0.5(7) ?
C1 C23 C24 C25 2_655 . . . 176.8(4) ?
C23 C24 C25 C26 . . . . -1.4(7) ?
C24 C25 C26 C21 . . . . 0.6(8) ?
C22 C21 C26 C25 . . . . 2.1(7) ?
C2 C21 C26 C25 . . . . -174.1(4) ?
C22 O2 C27 C28 . . . . -178.5(6) ?
C27' O2 C27 C28 . . . . 42.4(18) ?
O2 C27 C28 C29 . . . . -176.1(7) ?
C22 O2 C27' C28' . . . . -105(2) ?
C27 O2 C27' C28' . . . . -52.8(17) ?
O2 C27' C28' C29' . . . . 166(2) ?
