#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/47/2014771.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_2014771
loop_
_publ_author_name
'Plitt, Patrick'
'Rominger, Frank'
'Krämer, Roland'
_publ_section_title
;N,N:N',N'-Bis(2,2'-dihydroxybiphenyl-3,3'-dimethylidene)benzene-1,2-diamine
 dimethyl sulfoxide tetrasolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o396
_journal_page_last               o397
_journal_paper_doi               10.1107/S010827010501022X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C40 H28 N4 O4 , 4C2 H6 O S'
_chemical_formula_moiety         'C40 H28 N4 O4 , 4C2 H6 O S'
_chemical_formula_sum            'C48 H52 N4 O8 S4'
_chemical_formula_weight         941.18
_chemical_name_systematic
;8,15,28,35-
tetraazaheptacyclo[35.3.1.1^2,6^.1^17,21^.1^22,26^.0^9,14^.O^29,34^]tetraconta-
37,38,39,40-tetrol
 dimethyl sulfoxide tetrasolvate
;
_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           SHELXL97
_cell_angle_alpha                99.6030(10)
_cell_angle_beta                 110.874(2)
_cell_angle_gamma                112.700(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4876(6)
_cell_length_b                   11.2572(7)
_cell_length_c                   12.4998(8)
_cell_measurement_reflns_used    1790
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.86
_cell_volume                     1190.15(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10638
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.8864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0491
_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)+(0.0446P)²+0.0226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                2489
_reflns_number_total             4343
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1234.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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               2014771
_cod_database_fobs_code          2014771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
C1 0.8732(3) 0.0938(3) 0.8449(2) 0.0265(7) Uani d . 1 . . C
C2 0.7859(3) 0.1544(3) 0.7926(2) 0.0268(7) Uani d . 1 . . C
O2 0.8601(2) 0.27820(19) 0.78267(18) 0.0331(5) Uani d . 1 . . O
H2 0.781(4) 0.302(3) 0.744(3) 0.076(12) Uiso d . 1 . . H
C3 0.6228(3) 0.0874(3) 0.7487(2) 0.0273(7) Uani d . 1 . . C
C4 0.5513(4) -0.0374(3) 0.7635(3) 0.0342(8) Uani d . 1 . . C
H4 0.4418 -0.0824 0.7349 0.041 Uiso calc R 1 . . H
C5 0.6361(4) -0.0960(3) 0.8182(3) 0.0380(8) Uani d . 1 . . C
H5 0.5867 -0.1800 0.8297 0.046 Uiso calc R 1 . . H
C6 0.7962(4) -0.0309(3) 0.8569(2) 0.0341(8) Uani d . 1 . . C
H6 0.8545 -0.0733 0.8926 0.041 Uiso calc R 1 . . H
C11 1.0434(3) 0.1578(3) 0.8825(2) 0.0282(7) Uani d . 1 . . C
C12 1.1523(3) 0.2704(3) 0.9918(2) 0.0266(7) Uani d . 1 . . C
O12 1.0988(2) 0.3194(2) 1.06285(19) 0.0322(5) Uani d . 1 . . O
H12 1.181(4) 0.382(4) 1.135(3) 0.081(13) Uiso d . 1 . . H
C13 1.3126(3) 0.3282(3) 1.0279(3) 0.0276(7) Uani d . 1 . . C
C14 1.3625(4) 0.2722(3) 0.9525(3) 0.0363(8) Uani d . 1 . . C
H14 1.4706 0.3114 0.9755 0.044 Uiso calc R 1 . . H
C15 1.2571(4) 0.1615(3) 0.8458(3) 0.0410(8) Uani d . 1 . . C
H15 1.2917 0.1241 0.7952 0.049 Uiso calc R 1 . . H
C16 1.0996(3) 0.1050(3) 0.8130(3) 0.0335(8) Uani d . 1 . . C
H16 1.0274 0.0270 0.7401 0.040 Uiso calc R 1 . . H
C17 1.4276(3) 0.4326(3) 1.1471(3) 0.0298(7) Uani d . 1 . . C
H17 1.5349 0.4622 1.1713 0.036 Uiso calc R 1 . . H
N18 1.3894(3) 0.4864(2) 1.2211(2) 0.0286(6) Uani d . 1 . . N
C21 1.5059(3) 0.5707(3) 1.3436(3) 0.0275(7) Uani d . 1 . . C
C22 1.6028(3) 0.5273(3) 1.4127(3) 0.0314(7) Uani d . 1 . . C
H22 1.5960 0.4425 1.3765 0.038 Uiso calc R 1 . . H
C23 1.7091(3) 0.6061(3) 1.5339(3) 0.0340(8) Uani d . 1 . . C
H23 1.7741 0.5748 1.5809 0.041 Uiso calc R 1 . . H
C24 1.7207(3) 0.7300(3) 1.5864(3) 0.0361(8) Uani d . 1 . . C
H24 1.7934 0.7840 1.6698 0.043 Uiso calc R 1 . . H
C25 1.6269(3) 0.7756(3) 1.5180(3) 0.0354(8) Uani d . 1 . . C
H25 1.6368 0.8619 1.5545 0.043 Uiso calc R 1 . . H
C26 1.5180(3) 0.6969(3) 1.3965(3) 0.0275(7) Uani d . 1 . . C
N27 1.4145(3) 0.7378(2) 1.3249(2) 0.0294(6) Uani d . 1 . . N
C28 1.4728(3) 0.8565(3) 1.3150(2) 0.0299(7) Uani d . 1 . . C
H28 1.5830 0.9099 1.3508 0.036 Uiso calc R 1 . . H
S1 0.93529(10) 0.25776(9) 0.45586(8) 0.0379(3) Uani d PD 0.933(3) A 1 S
O11 0.8233(7) 0.1130(5) 0.3751(3) 0.0559(13) Uani d PD 0.933(3) A 1 O
C31 1.0499(5) 0.2568(6) 0.6001(4) 0.0532(14) Uani d PD 0.933(3) A 1 C
H31A 0.9812 0.2053 0.6313 0.080 Uiso calc PR 0.933(3) A 1 H
H31B 1.1198 0.3516 0.6580 0.080 Uiso calc PR 0.933(3) A 1 H
H31C 1.1117 0.2130 0.5904 0.080 Uiso calc PR 0.933(3) A 1 H
C32 0.8283(6) 0.3265(5) 0.5022(6) 0.0588(15) Uani d PD 0.933(3) A 1 C
H32A 0.7591 0.3378 0.4325 0.088 Uiso calc PR 0.933(3) A 1 H
H32B 0.9009 0.4161 0.5683 0.088 Uiso calc PR 0.933(3) A 1 H
H32C 0.7661 0.2634 0.5313 0.088 Uiso calc PR 0.933(3) A 1 H
S2 0.84997(10) 0.35728(8) 0.17968(7) 0.0406(3) Uani d D 1 . . S
O21 0.7445(3) 0.3809(2) 0.2251(2) 0.0598(7) Uani d D 1 . . O
C41 0.7608(4) 0.1772(3) 0.1046(3) 0.0626(11) Uani d D 1 . . C
H41A 0.7624 0.1315 0.1649 0.094 Uiso calc R 1 . . H
H41B 0.8180 0.1576 0.0633 0.094 Uiso calc R 1 . . H
H41C 0.6526 0.1429 0.0441 0.094 Uiso calc R 1 . . H
C42 0.8245(4) 0.4064(3) 0.0499(3) 0.0434(9) Uani d D 1 . . C
H42A 0.7143 0.3541 -0.0111 0.065 Uiso calc R 1 . . H
H42B 0.8875 0.3873 0.0147 0.065 Uiso calc R 1 . . H
H42C 0.8576 0.5050 0.0739 0.065 Uiso calc R 1 . . H
S1B 0.862(2) 0.1692(17) 0.5114(15) 0.075(7) Uiso d PD 0.067(3) A 2 S
O11B 0.811(11) 0.094(10) 0.381(3) 0.075(7) Uiso d PD 0.067(3) A 2 O
C31B 1.067(4) 0.231(10) 0.586(9) 0.075(7) Uiso d PD 0.067(3) A 2 C
H31D 1.1053 0.2596 0.6749 0.112 Uiso calc PR 0.067(3) A 2 H
H31E 1.1199 0.3102 0.5655 0.112 Uiso calc PR 0.067(3) A 2 H
H31F 1.0897 0.1580 0.5593 0.112 Uiso calc PR 0.067(3) A 2 H
C32B 0.867(11) 0.330(5) 0.515(11) 0.075(7) Uiso d PD 0.067(3) A 2 C
H32D 0.8043 0.3227 0.4318 0.112 Uiso calc PR 0.067(3) A 2 H
H32E 0.9749 0.4016 0.5462 0.112 Uiso calc PR 0.067(3) A 2 H
H32F 0.8244 0.3531 0.5682 0.112 Uiso calc PR 0.067(3) A 2 H
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'
S S 0.1246 0.1234 '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
C6 C1 C2 . . 118.1(3) ?
C6 C1 C11 . . 120.8(3) ?
C2 C1 C11 . . 121.0(3) ?
O2 C2 C1 . . 118.8(3) ?
O2 C2 C3 . . 120.6(3) yes
C1 C2 C3 . . 120.5(3) ?
C2 O2 N27 . 2_767 87.30(16) ?
C2 O2 H2 . . 107(2) yes
C4 C3 C2 . . 119.1(3) ?
C4 C3 C28 . 2_767 119.4(3) ?
C2 C3 C28 . 2_767 121.5(3) yes
C5 C4 C3 . . 121.1(3) ?
C5 C4 H4 . . 119.5 ?
C3 C4 H4 . . 119.5 ?
C4 C5 C6 . . 119.0(3) ?
C4 C5 H5 . . 120.5 ?
C6 C5 H5 . . 120.5 ?
C1 C6 C5 . . 122.2(3) ?
C1 C6 H6 . . 118.9 ?
C5 C6 H6 . . 118.9 ?
C16 C11 C12 . . 117.8(3) ?
C16 C11 C1 . . 121.1(3) ?
C12 C11 C1 . . 121.1(3) ?
O12 C12 C13 . . 121.0(2) ?
O12 C12 C11 . . 118.3(3) ?
C13 C12 C11 . . 120.7(3) ?
C12 O12 N18 . . 86.96(16) ?
C12 O12 H12 . . 108(2) ?
C14 C13 C12 . . 118.9(3) ?
C14 C13 C17 . . 119.1(3) ?
C12 C13 C17 . . 121.6(3) ?
C15 C14 C13 . . 120.9(3) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.5 ?
C14 C15 C16 . . 119.1(3) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
C11 C16 C15 . . 122.5(3) ?
C11 C16 H16 . . 118.8 ?
C15 C16 H16 . . 118.8 ?
N18 C17 C13 . . 122.2(3) ?
N18 C17 H17 . . 118.9 ?
C13 C17 H17 . . 118.9 ?
C17 N18 C21 . . 118.7(2) ?
C17 N18 H12 . . 98.7(12) ?
C21 N18 H12 . . 139.8(11) ?
C17 N18 O12 . . 88.05(17) ?
C21 N18 O12 . . 150.31(19) ?
C22 C21 C26 . . 119.6(3) ?
C22 C21 N18 . . 121.1(3) ?
C26 C21 N18 . . 119.3(2) ?
C23 C22 C21 . . 120.6(3) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C24 C23 C22 . . 119.9(3) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C25 C24 C23 . . 120.0(3) ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C24 C25 C26 . . 120.8(3) ?
C24 C25 H25 . . 119.6 ?
C26 C25 H25 . . 119.6 ?
C25 C26 C21 . . 119.0(3) ?
C25 C26 N27 . . 122.3(3) ?
C21 C26 N27 . . 118.7(2) yes
C28 N27 C26 . . 118.4(2) yes
N27 C28 C3 . 2_767 122.9(3) yes
N27 C28 H28 . . 118.6 ?
C3 C28 H28 2_767 . 118.6 ?
O11 S1 C31 . . 107.4(3) ?
O11 S1 C32 . . 106.7(3) ?
C31 S1 C32 . . 97.9(2) ?
O21 S2 C42 . . 107.22(14) ?
O21 S2 C41 . . 106.48(16) ?
C42 S2 C41 . . 98.27(16) ?
S2 C41 H41A . . 109.5 ?
S2 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
S2 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
S2 C42 H42A . . 109.5 ?
S2 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
S2 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
O11B S1B C32B . . 105(2) ?
O11B S1B C31B . . 105(2) ?
C32B S1B C31B . . 98.0(19) ?
S1B C31B H31D . . 109.5 ?
S1B C31B H31E . . 109.5 ?
H31D C31B H31E . . 109.5 ?
S1B C31B H31F . . 109.5 ?
H31D C31B H31F . . 109.5 ?
H31E C31B H31F . . 109.5 ?
S1B C32B H32D . . 109.5 ?
S1B C32B H32E . . 109.5 ?
H32D C32B H32E . . 109.5 ?
S1B C32B H32F . . 109.5 ?
H32D C32B H32F . . 109.5 ?
H32E C32B H32F . . 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
C1 C6 . 1.388(4) ?
C1 C2 . 1.391(4) ?
C1 C11 . 1.491(4) ?
C2 O2 . 1.362(3) yes
C2 C3 . 1.412(4) yes
O2 N27 2_767 2.626(3) ?
O2 H2 . 0.96(3) ?
C3 C4 . 1.393(4) ?
C3 C28 2_767 1.458(4) yes
C4 C5 . 1.366(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.393(4) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C11 C16 . 1.385(4) ?
C11 C12 . 1.404(4) ?
C12 O12 . 1.356(3) ?
C12 C13 . 1.404(4) ?
O12 N18 . 2.603(3) ?
O12 H12 . 0.90(4) ?
C13 C14 . 1.403(4) ?
C13 C17 . 1.448(4) ?
C14 C15 . 1.373(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.386(4) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 N18 . 1.284(3) ?
C17 H17 . 0.9500 ?
N18 C21 . 1.423(3) ?
C21 C22 . 1.384(4) ?
C21 C26 . 1.400(4) ?
C22 C23 . 1.381(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.378(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.378(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.390(4) ?
C25 H25 . 0.9500 ?
C26 N27 . 1.422(3) yes
N27 C28 . 1.286(3) yes
C28 C3 2_767 1.458(4) ?
C28 H28 . 0.9500 ?
S1 O11 . 1.477(5) ?
S1 C31 . 1.780(5) ?
S1 C32 . 1.782(5) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
S2 O21 . 1.497(2) ?
S2 C42 . 1.765(3) ?
S2 C41 . 1.772(3) ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
S1B O11B . 1.497(18) ?
S1B C32B . 1.781(16) ?
S1B C31B . 1.782(16) ?
C31B H31D . 0.9800 ?
C31B H31E . 0.9800 ?
C31B H31F . 0.9800 ?
C32B H32D . 0.9800 ?
C32B H32E . 0.9800 ?
C32B H32F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2 N27 2_767 0.96(3) 1.75(4) 2.626(3) 150(2) yes
O12 H12 N18 . 0.90(4) 1.80(4) 2.603(3) 147(2) yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 O2 . . . 178.6(2) ?
C11 C1 C2 O2 . . . -3.9(4) ?
C6 C1 C2 C3 . . . -2.5(4) ?
C11 C1 C2 C3 . . . 175.0(2) ?
C1 C2 O2 N27 . . 2_767 178.3(2) ?
C3 C2 O2 N27 . . 2_767 -0.6(2) ?
O2 C2 C3 C4 . . . -178.3(2) ?
C1 C2 C3 C4 . . . 2.8(4) ?
O2 C2 C3 C28 . . 2_767 3.8(4) yes
C1 C2 C3 C28 . . 2_767 -175.1(2) ?
C2 C3 C4 C5 . . . -0.7(4) ?
C28 C3 C4 C5 2_767 . . 177.3(3) ?
C3 C4 C5 C6 . . . -1.6(4) ?
C2 C1 C6 C5 . . . 0.2(4) ?
C11 C1 C6 C5 . . . -177.4(3) ?
C4 C5 C6 C1 . . . 1.9(4) ?
C6 C1 C11 C16 . . . 73.5(4) ?
C2 C1 C11 C16 . . . -104.0(3) ?
C6 C1 C11 C12 . . . -104.0(3) ?
C2 C1 C11 C12 . . . 78.5(3) yes
C16 C11 C12 O12 . . . -177.4(2) ?
C1 C11 C12 O12 . . . 0.1(4) ?
C16 C11 C12 C13 . . . 1.0(4) ?
C1 C11 C12 C13 . . . 178.6(3) ?
C13 C12 O12 N18 . . . -3.0(3) ?
C11 C12 O12 N18 . . . 175.4(2) ?
O12 C12 C13 C14 . . . 178.8(2) ?
C11 C12 C13 C14 . . . 0.4(4) ?
O12 C12 C13 C17 . . . 6.2(4) yes
C11 C12 C13 C17 . . . -172.2(2) ?
C12 C13 C14 C15 . . . -0.9(4) ?
C17 C13 C14 C15 . . . 171.8(3) ?
C13 C14 C15 C16 . . . 0.0(4) ?
C12 C11 C16 C15 . . . -2.0(4) ?
C1 C11 C16 C15 . . . -179.5(3) ?
C14 C15 C16 C11 . . . 1.5(5) ?
C14 C13 C17 N18 . . . -179.0(3) ?
C12 C13 C17 N18 . . . -6.5(4) yes
C13 C17 N18 C21 . . . 169.6(2) ?
C13 C17 N18 H12 . . . 5.1(12) ?
C13 C17 N18 O12 . . . 3.2(3) ?
C12 O12 N18 C17 . . . -0.1(2) ?
C12 O12 N18 C21 . . . -155.6(4) ?
C12 O12 N18 H12 . . . -170(6) ?
C17 N18 C21 C22 . . . -48.8(4) ?
H12 N18 C21 C22 . . . 107.0(18) ?
O12 N18 C21 C22 . . . 103.0(4) ?
C17 N18 C21 C26 . . . 134.1(3) ?
H12 N18 C21 C26 . . . -70.1(18) ?
O12 N18 C21 C26 . . . -74.2(5) ?
C26 C21 C22 C23 . . . 1.2(4) ?
N18 C21 C22 C23 . . . -176.0(3) ?
C21 C22 C23 C24 . . . -0.8(4) ?
C22 C23 C24 C25 . . . -0.3(4) ?
C23 C24 C25 C26 . . . 1.1(5) ?
C24 C25 C26 C21 . . . -0.7(4) ?
C24 C25 C26 N27 . . . 177.1(3) ?
C22 C21 C26 C25 . . . -0.4(4) ?
N18 C21 C26 C25 . . . 176.8(3) ?
C22 C21 C26 N27 . . . -178.3(2) ?
N18 C21 C26 N27 . . . -1.1(4) ?
C25 C26 N27 C28 . . . 55.7(4) yes
C21 C26 N27 C28 . . . -126.5(3) yes
C26 N27 C28 C3 . . 2_767 -175.5(2) yes
C2 C3 C28 N27 . 2_767 2_767 -6.8(4) yes
