#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/55/4025530.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_4025530
loop_
_publ_author_name
'Alexander F. Pozharskii'
'Alexander V. Degtyarev'
'Valery A. Ozeryanskii'
'Oksana V. Ryabtsova'
'Zoya A. Starikova'
'Gennadii S. Borodkin'
_publ_section_title
;
 1,8,1',8'-Tetrakis(dimethylamino)-2,2'-dinaphthylmethanols: Double In/Out
 Proton Sponges with Low-Barrier Hydrogen-Bond Switching
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4706
_journal_page_last               4715
_journal_paper_doi               10.1021/jo100384s
_journal_volume                  75
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H36 N4 O'
_chemical_formula_sum            'C29 H36 N4 O'
_chemical_formula_weight         456.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.652(3)
_cell_angle_beta                 110.835(3)
_cell_angle_gamma                94.013(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9285(17)
_cell_length_b                   10.4828(17)
_cell_length_c                   13.090(2)
_cell_measurement_reflns_used    335
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1264.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       '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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17800
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8748
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0913
_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)+(0.0008P)²+3.4935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                6640
_reflns_number_total             8748
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo100384s_si_003.cif
_cod_data_source_block           fi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '1 P'
_cod_database_code               4025530
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.5493(6) 0.6661(5) 0.7478(4) 0.0277(11) Uani 1 1 d . . .
N1A N 0.6823(5) 0.7355(5) 0.7690(4) 0.0413(12) Uani 1 1 d . . .
N2A N 0.5476(5) 0.9510(4) 0.7948(4) 0.0345(11) Uani 1 1 d . . .
N3A N 0.9480(5) 0.4001(5) 0.8195(3) 0.0352(10) Uani 1 1 d . . .
N4A N 1.1167(6) 0.2000(5) 0.9208(5) 0.0512(15) Uani 1 1 d . . .
O1A O 0.6056(5) 0.3560(4) 0.6518(3) 0.0502(12) Uani 1 1 d . . .
H1OA H 0.5995 0.3891 0.5930 0.075 Uiso 1 1 d R . .
C2A C 0.5367(7) 0.5313(5) 0.7390(4) 0.0367(14) Uani 1 1 d . . .
C3A C 0.3930(7) 0.4637(6) 0.7121(4) 0.0404(15) Uani 1 1 d . . .
H3AA H 0.3854 0.3745 0.7095 0.048 Uiso 1 1 calc R . .
C4A C 0.2746(8) 0.5205(7) 0.6914(5) 0.0459(16) Uani 1 1 d . . .
H4AA H 0.1853 0.4724 0.6718 0.055 Uiso 1 1 calc R . .
C5A C 0.2838(7) 0.6551(6) 0.6992(4) 0.0379(14) Uani 1 1 d . . .
C6A C 0.1532(7) 0.7122(7) 0.6689(5) 0.0467(17) Uani 1 1 d . . .
H6AA H 0.0655 0.6608 0.6454 0.056 Uiso 1 1 calc R . .
C7A C 0.1544(7) 0.8386(8) 0.6735(5) 0.0514(18) Uani 1 1 d . . .
H7AA H 0.0672 0.8754 0.6490 0.062 Uiso 1 1 calc R . .
C8A C 0.2839(8) 0.9172(7) 0.7143(5) 0.0474(16) Uani 1 1 d . . .
H8AA H 0.2807 1.0058 0.7198 0.057 Uiso 1 1 calc R . .
C9A C 0.4206(6) 0.8683(5) 0.7478(4) 0.0301(12) Uani 1 1 d . . .
C10A C 0.4223(6) 0.7318(5) 0.7329(4) 0.0319(12) Uani 1 1 d . . .
C11A C 0.8097(8) 0.7140(7) 0.8594(6) 0.063(2) Uani 1 1 d . . .
H11A H 0.7823 0.6676 0.9110 0.081 Uiso 1 1 calc R . .
H11B H 0.8616 0.7951 0.8949 0.081 Uiso 1 1 calc R . .
H11C H 0.8706 0.6649 0.8328 0.081 Uiso 1 1 calc R . .
C12A C 0.7065(6) 0.8022(6) 0.6812(5) 0.0387(14) Uani 1 1 d . . .
H12A H 0.6150 0.8188 0.6286 0.050 Uiso 1 1 calc R . .
H12B H 0.7553 0.7495 0.6457 0.050 Uiso 1 1 calc R . .
H12C H 0.7650 0.8820 0.7118 0.050 Uiso 1 1 calc R . .
C13A C 0.5381(8) 1.0844(6) 0.7687(7) 0.060(2) Uani 1 1 d . . .
H13A H 0.4948 1.0865 0.6906 0.078 Uiso 1 1 calc R . .
H13B H 0.6335 1.1292 0.7948 0.078 Uiso 1 1 calc R . .
H13C H 0.4797 1.1250 0.8034 0.078 Uiso 1 1 calc R . .
C14A C 0.6200(7) 0.9450(7) 0.9115(5) 0.0478(16) Uani 1 1 d . . .
H14A H 0.6231 0.8568 0.9272 0.062 Uiso 1 1 calc R . .
H14B H 0.5680 0.9881 0.9505 0.062 Uiso 1 1 calc R . .
H14C H 0.7169 0.9860 0.9343 0.062 Uiso 1 1 calc R . .
C15A C 0.6559(7) 0.4550(5) 0.7417(4) 0.0366(14) Uani 1 1 d . . .
H15A H 0.7321 0.5117 0.7318 0.044 Uiso 1 1 calc R . .
C16A C 0.8647(7) 0.3515(6) 0.8765(4) 0.0400(16) Uani 1 1 d . . .
C17A C 0.7228(6) 0.3908(5) 0.8454(4) 0.0290(12) Uani 1 1 d . . .
C18A C 0.6401(7) 0.3681(5) 0.9147(5) 0.0361(13) Uani 1 1 d . . .
H18A H 0.5443 0.3868 0.8928 0.043 Uiso 1 1 calc R . .
C19A C 0.7039(7) 0.3189(6) 1.0126(5) 0.0407(15) Uani 1 1 d . . .
H19A H 0.6527 0.3122 1.0596 0.049 Uiso 1 1 calc R . .
C20A C 0.8469(6) 0.2769(5) 1.0465(4) 0.0304(12) Uani 1 1 d . . .
C21A C 0.9073(6) 0.2232(6) 1.1473(4) 0.0380(14) Uani 1 1 d . . .
H21A H 0.8568 0.2204 1.1950 0.046 Uiso 1 1 calc R . .
C22A C 1.0339(6) 0.1773(7) 1.1746(5) 0.0517(17) Uani 1 1 d . . .
H22A H 1.0758 0.1480 1.2434 0.062 Uiso 1 1 calc R . .
C23A C 1.1059(7) 0.1727(7) 1.0996(5) 0.0516(17) Uani 1 1 d . . .
H23A H 1.1941 0.1378 1.1196 0.062 Uiso 1 1 calc R . .
C24A C 1.0533(6) 0.2161(6) 1.0015(5) 0.0390(14) Uani 1 1 d . . .
C25A C 0.9255(6) 0.2816(5) 0.9726(4) 0.0303(12) Uani 1 1 d . . .
C26A C 1.0879(6) 0.4682(5) 0.8802(4) 0.0383(13) Uani 1 1 d . . .
H26A H 1.1017 0.4784 0.9568 0.050 Uiso 1 1 calc R . .
H26B H 1.0933 0.5512 0.8540 0.050 Uiso 1 1 calc R . .
H26C H 1.1621 0.4203 0.8703 0.050 Uiso 1 1 calc R . .
C27A C 0.9237(7) 0.3577(7) 0.7069(5) 0.0486(16) Uani 1 1 d . . .
H27A H 0.8333 0.3046 0.6755 0.063 Uiso 1 1 calc R . .
H27B H 1.0010 0.3092 0.7040 0.063 Uiso 1 1 calc R . .
H27C H 0.9205 0.4310 0.6660 0.063 Uiso 1 1 calc R . .
C28A C 1.0238(8) 0.0972(7) 0.8308(6) 0.0577(18) Uani 1 1 d . . .
H28A H 0.9244 0.1154 0.8068 0.075 Uiso 1 1 calc R . .
H28B H 1.0321 0.0146 0.8591 0.075 Uiso 1 1 calc R . .
H28C H 1.0563 0.0968 0.7700 0.075 Uiso 1 1 calc R . .
C29A C 1.2624(8) 0.1772(8) 0.9572(7) 0.071(2) Uani 1 1 d . . .
H29A H 1.3180 0.2414 1.0155 0.093 Uiso 1 1 calc R . .
H29B H 1.2969 0.1807 0.8975 0.093 Uiso 1 1 calc R . .
H29C H 1.2726 0.0937 0.9837 0.093 Uiso 1 1 calc R . .
N1B N 0.5794(5) 0.1529(5) 0.3905(5) 0.0430(13) Uani 1 1 d . . .
N2B N 0.7270(5) -0.0524(4) 0.3489(4) 0.0377(12) Uani 1 1 d . . .
N3B N 0.3595(5) 0.6148(4) 0.3686(3) 0.0337(10) Uani 1 1 d . . .
N4B N 0.1151(7) 0.6964(5) 0.1979(5) 0.0518(15) Uani 1 1 d . . .
O1B O 0.6109(6) 0.5192(4) 0.4871(3) 0.0600(14) Uani 1 1 d . . .
H1OB H 0.5458 0.5701 0.4795 0.072 Uiso 1 1 d R . .
C1B C 0.7048(7) 0.2278(6) 0.3968(4) 0.0351(13) Uani 1 1 d . . .
C2B C 0.7027(7) 0.3608(6) 0.3978(4) 0.0412(15) Uani 1 1 d . . .
C3B C 0.8247(7) 0.4395(6) 0.4159(5) 0.0439(15) Uani 1 1 d . . .
H3BA H 0.8187 0.5268 0.4084 0.053 Uiso 1 1 calc R . .
C4B C 0.9536(7) 0.3930(6) 0.4443(4) 0.0435(17) Uani 1 1 d . . .
H4BA H 1.0369 0.4498 0.4639 0.052 Uiso 1 1 calc R . .
C5B C 0.9670(7) 0.2559(6) 0.4453(4) 0.0395(15) Uani 1 1 d . . .
C6B C 1.0970(8) 0.2092(7) 0.4778(5) 0.0488(18) Uani 1 1 d . . .
H6BA H 1.1798 0.2670 0.5013 0.059 Uiso 1 1 calc R . .
C7B C 1.1131(7) 0.0787(9) 0.4781(5) 0.060(2) Uani 1 1 d . . .
H7BA H 1.2046 0.0497 0.5045 0.072 Uiso 1 1 calc R . .
C8B C 0.9863(7) -0.0095(7) 0.4369(5) 0.0429(15) Uani 1 1 d . . .
H8BA H 0.9951 -0.0973 0.4345 0.051 Uiso 1 1 calc R . .
C9B C 0.8522(6) 0.0327(6) 0.4011(4) 0.0352(13) Uani 1 1 d . . .
C10B C 0.8383(6) 0.1730(6) 0.4131(4) 0.0328(13) Uani 1 1 d . . .
C11B C 0.4470(8) 0.1439(10) 0.3006(7) 0.077(3) Uani 1 1 d . . .
H11D H 0.4569 0.1977 0.2465 0.116 Uiso 1 1 calc R . .
H11E H 0.3725 0.1714 0.3252 0.116 Uiso 1 1 calc R . .
H11F H 0.4215 0.0564 0.2688 0.116 Uiso 1 1 calc R . .
C12B C 0.5839(7) 0.0820(6) 0.4824(5) 0.0437(15) Uani 1 1 d . . .
H12D H 0.6779 0.0989 0.5392 0.066 Uiso 1 1 calc R . .
H12E H 0.5650 -0.0083 0.4590 0.066 Uiso 1 1 calc R . .
H12F H 0.5118 0.1081 0.5102 0.066 Uiso 1 1 calc R . .
C13B C 0.7408(8) -0.1856(6) 0.3686(7) 0.0540(19) Uani 1 1 d . . .
H13D H 0.7848 -0.1922 0.4461 0.081 Uiso 1 1 calc R . .
H13E H 0.8002 -0.2206 0.3319 0.081 Uiso 1 1 calc R . .
H13F H 0.6467 -0.2328 0.3410 0.081 Uiso 1 1 calc R . .
C14B C 0.6604(7) -0.0379(7) 0.2307(5) 0.0507(17) Uani 1 1 d . . .
H14D H 0.6528 0.0514 0.2201 0.076 Uiso 1 1 calc R . .
H14E H 0.5657 -0.0840 0.2018 0.076 Uiso 1 1 calc R . .
H14F H 0.7195 -0.0718 0.1933 0.076 Uiso 1 1 calc R . .
C15B C 0.5655(8) 0.4265(5) 0.3903(4) 0.0415(15) Uani 1 1 d . . .
H15B H 0.4917 0.3622 0.3947 0.050 Uiso 1 1 calc R . .
C16B C 0.3987(6) 0.5763(5) 0.2738(4) 0.0298(12) Uani 1 1 d . . .
C17B C 0.4997(7) 0.4967(6) 0.2834(5) 0.0396(14) Uani 1 1 d . . .
C18B C 0.5501(9) 0.4744(6) 0.1985(5) 0.0556(19) Uani 1 1 d . . .
H18B H 0.6088 0.4083 0.2013 0.067 Uiso 1 1 calc R . .
C19B C 0.5169(8) 0.5455(7) 0.1117(5) 0.0528(19) Uani 1 1 d . . .
H19B H 0.5624 0.5361 0.0610 0.063 Uiso 1 1 calc R . .
C20B C 0.4176(7) 0.6298(6) 0.0992(4) 0.0354(13) Uani 1 1 d . . .
C21B C 0.3792(6) 0.7051(6) 0.0078(4) 0.0351(13) Uani 1 1 d . . .
H21B H 0.4244 0.6957 -0.0431 0.042 Uiso 1 1 calc R . .
C22B C 0.2780(6) 0.7906(6) -0.0068(4) 0.0405(14) Uani 1 1 d . . .
H22B H 0.2656 0.8486 -0.0596 0.049 Uiso 1 1 calc R . .
C23B C 0.1924(6) 0.7900(6) 0.0591(4) 0.0360(13) Uani 1 1 d . . .
H23B H 0.1179 0.8431 0.0459 0.043 Uiso 1 1 calc R . .
C24B C 0.2191(6) 0.7086(6) 0.1457(4) 0.0324(13) Uani 1 1 d . . .
C25B C 0.3407(6) 0.6409(5) 0.1745(4) 0.0278(12) Uani 1 1 d . . .
C26B C 0.2563(7) 0.5314(6) 0.3960(5) 0.0454(15) Uani 1 1 d . . .
H26D H 0.2939 0.5214 0.4732 0.059 Uiso 1 1 calc R . .
H26E H 0.2409 0.4488 0.3552 0.059 Uiso 1 1 calc R . .
H26F H 0.1662 0.5688 0.3777 0.059 Uiso 1 1 calc R . .
C27B C 0.3617(6) 0.7497(6) 0.4014(5) 0.0431(14) Uani 1 1 d . . .
H27D H 0.3669 0.7602 0.4761 0.056 Uiso 1 1 calc R . .
H27E H 0.2751 0.7820 0.3546 0.056 Uiso 1 1 calc R . .
H27F H 0.4447 0.7965 0.3952 0.056 Uiso 1 1 calc R . .
C28B C 0.0171(7) 0.7921(8) 0.1891(6) 0.061(2) Uani 1 1 d . . .
H28D H 0.0702 0.8757 0.2074 0.079 Uiso 1 1 calc R . .
H28E H -0.0331 0.7787 0.2386 0.079 Uiso 1 1 calc R . .
H28F H -0.0516 0.7862 0.1152 0.079 Uiso 1 1 calc R . .
C29B C 0.0224(6) 0.5709(7) 0.1553(5) 0.0484(16) Uani 1 1 d . . .
H29D H 0.0827 0.5015 0.1689 0.063 Uiso 1 1 calc R . .
H29E H -0.0294 0.5702 0.0778 0.063 Uiso 1 1 calc R . .
H29F H -0.0454 0.5608 0.1921 0.063 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
N1A C1A C2A 120.6(5) . . ?
N1A C1A C10A 120.2(5) . . ?
C2A C1A C10A 119.2(5) . . ?
C1A N1A C11A 122.1(5) . . ?
C1A N1A C12A 119.1(4) . . ?
C11A N1A C12A 116.1(6) . . ?
C9A N2A C14A 114.2(5) . . ?
C9A N2A C13A 116.3(5) . . ?
C14A N2A C13A 110.7(6) . . ?
C16A N3A C26A 119.1(4) . . ?
C16A N3A C27A 123.5(5) . . ?
C26A N3A C27A 115.2(4) . . ?
C29A N4A C24A 117.1(6) . . ?
C29A N4A C28A 111.1(5) . . ?
C24A N4A C28A 109.3(5) . . ?
C15A O1A H1OA 109.0 . . ?
C1A C2A C3A 118.0(6) . . ?
C1A C2A C15A 123.5(5) . . ?
C3A C2A C15A 118.0(5) . . ?
C4A C3A C2A 124.1(6) . . ?
C4A C3A H3AA 118.0 . . ?
C2A C3A H3AA 118.0 . . ?
C3A C4A C5A 119.1(6) . . ?
C3A C4A H4AA 120.4 . . ?
C5A C4A H4AA 120.4 . . ?
C4A C5A C6A 117.2(6) . . ?
C4A C5A C10A 121.3(6) . . ?
C6A C5A C10A 121.4(6) . . ?
C7A C6A C5A 120.2(6) . . ?
C7A C6A H6AA 119.9 . . ?
C5A C6A H6AA 119.9 . . ?
C6A C7A C8A 120.9(7) . . ?
C6A C7A H7AA 119.6 . . ?
C8A C7A H7AA 119.6 . . ?
C7A C8A C9A 122.7(6) . . ?
C7A C8A H8AA 118.6 . . ?
C9A C8A H8AA 118.6 . . ?
N2A C9A C8A 120.5(5) . . ?
N2A C9A C10A 122.1(5) . . ?
C8A C9A C10A 117.4(5) . . ?
C9A C10A C1A 125.3(5) . . ?
C9A C10A C5A 116.7(5) . . ?
C1A C10A C5A 118.0(5) . . ?
N1A C11A H11A 109.5 . . ?
N1A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N1A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N1A C12A H12A 109.5 . . ?
N1A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
N1A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N2A C13A H13A 109.5 . . ?
N2A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
N2A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N2A C14A H14A 109.5 . . ?
N2A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N2A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O1A C15A C2A 109.4(5) . . ?
O1A C15A C17A 107.4(4) . . ?
C2A C15A C17A 115.7(5) . . ?
O1A C15A H15A 108.0 . . ?
C2A C15A H15A 108.0 . . ?
C17A C15A H15A 108.0 . . ?
N3A C16A C17A 115.4(5) . . ?
N3A C16A C25A 122.2(6) . . ?
C17A C16A C25A 121.8(5) . . ?
C16A C17A C18A 119.1(5) . . ?
C16A C17A C15A 121.8(5) . . ?
C18A C17A C15A 119.1(5) . . ?
C19A C18A C17A 119.3(5) . . ?
C19A C18A H18A 120.3 . . ?
C17A C18A H18A 120.3 . . ?
C18A C19A C20A 123.0(5) . . ?
C18A C19A H19A 118.5 . . ?
C20A C19A H19A 118.5 . . ?
C21A C20A C19A 121.1(5) . . ?
C21A C20A C25A 119.6(5) . . ?
C19A C20A C25A 119.2(5) . . ?
C22A C21A C20A 120.9(6) . . ?
C22A C21A H21A 119.6 . . ?
C20A C21A H21A 119.6 . . ?
C21A C22A C23A 119.8(6) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C24A C23A C22A 122.8(6) . . ?
C24A C23A H23A 118.6 . . ?
C22A C23A H23A 118.6 . . ?
C23A C24A N4A 123.4(6) . . ?
C23A C24A C25A 119.8(6) . . ?
N4A C24A C25A 116.8(6) . . ?
C24A C25A C20A 116.2(5) . . ?
C24A C25A C16A 127.4(5) . . ?
C20A C25A C16A 116.4(5) . . ?
N3A C26A H26A 109.5 . . ?
N3A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
N3A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N3A C27A H27A 109.5 . . ?
N3A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
N3A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N4A C28A H28A 109.5 . . ?
N4A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
N4A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N4A C29A H29A 109.5 . . ?
N4A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
N4A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C1B N1B C11B 124.2(6) . . ?
C1B N1B C12B 118.3(5) . . ?
C11B N1B C12B 117.5(6) . . ?
C9B N2B C13B 116.0(5) . . ?
C9B N2B C14B 112.4(5) . . ?
C13B N2B C14B 111.3(5) . . ?
C27B N3B C26B 114.0(4) . . ?
C27B N3B C16B 119.9(4) . . ?
C26B N3B C16B 119.7(4) . . ?
C28B N4B C24B 119.7(5) . . ?
C28B N4B C29B 105.9(6) . . ?
C24B N4B C29B 109.2(4) . . ?
C15B O1B H1OB 108.8 . . ?
C2B C1B N1B 118.7(6) . . ?
C2B C1B C10B 119.3(5) . . ?
N1B C1B C10B 121.7(5) . . ?
C3B C2B C1B 121.5(6) . . ?
C3B C2B C15B 116.5(6) . . ?
C1B C2B C15B 121.8(5) . . ?
C4B C3B C2B 120.6(6) . . ?
C4B C3B H3BA 119.7 . . ?
C2B C3B H3BA 119.7 . . ?
C3B C4B C5B 121.7(5) . . ?
C3B C4B H4BA 119.1 . . ?
C5B C4B H4BA 119.1 . . ?
C6B C5B C10B 120.9(6) . . ?
C6B C5B C4B 121.7(6) . . ?
C10B C5B C4B 117.4(6) . . ?
C5B C6B C7B 123.0(6) . . ?
C5B C6B H6BA 118.5 . . ?
C7B C6B H6BA 118.5 . . ?
C6B C7B C8B 118.3(7) . . ?
C6B C7B H7BA 120.8 . . ?
C8B C7B H7BA 120.8 . . ?
C9B C8B C7B 120.9(7) . . ?
C9B C8B H8BA 119.5 . . ?
C7B C8B H8BA 119.5 . . ?
C8B C9B N2B 121.4(6) . . ?
C8B C9B C10B 119.3(5) . . ?
N2B C9B C10B 119.2(5) . . ?
C5B C10B C1B 118.5(6) . . ?
C5B C10B C9B 116.8(6) . . ?
C1B C10B C9B 124.7(5) . . ?
N1B C11B H11D 109.5 . . ?
N1B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N1B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N1B C12B H12D 109.5 . . ?
N1B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N1B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N2B C13B H13D 109.5 . . ?
N2B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
N2B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N2B C14B H14D 109.5 . . ?
N2B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N2B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
O1B C15B C2B 104.9(5) . . ?
O1B C15B C17B 110.0(4) . . ?
C2B C15B C17B 114.3(5) . . ?
O1B C15B H15B 109.1 . . ?
C2B C15B H15B 109.1 . . ?
C17B C15B H15B 109.1 . . ?
C17B C16B C25B 120.2(5) . . ?
C17B C16B N3B 120.3(5) . . ?
C25B C16B N3B 118.8(5) . . ?
C16B C17B C18B 120.0(6) . . ?
C16B C17B C15B 121.4(5) . . ?
C18B C17B C15B 118.5(6) . . ?
C19B C18B C17B 122.2(6) . . ?
C19B C18B H18B 118.9 . . ?
C17B C18B H18B 118.9 . . ?
C20B C19B C18B 119.5(6) . . ?
C20B C19B H19B 120.2 . . ?
C18B C19B H19B 120.2 . . ?
C19B C20B C21B 120.8(5) . . ?
C19B C20B C25B 120.8(5) . . ?
C21B C20B C25B 118.4(6) . . ?
C22B C21B C20B 121.7(5) . . ?
C22B C21B H21B 119.1 . . ?
C20B C21B H21B 119.1 . . ?
C21B C22B C23B 119.2(5) . . ?
C21B C22B H22B 120.4 . . ?
C23B C22B H22B 120.4 . . ?
C22B C23B C24B 120.4(5) . . ?
C22B C23B H23B 119.8 . . ?
C24B C23B H23B 119.8 . . ?
C25B C24B C23B 120.0(5) . . ?
C25B C24B N4B 122.2(5) . . ?
C23B C24B N4B 117.8(5) . . ?
C24B C25B C20B 118.4(5) . . ?
C24B C25B C16B 126.1(5) . . ?
C20B C25B C16B 115.5(5) . . ?
N3B C26B H26D 109.5 . . ?
N3B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N3B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N3B C27B H27D 109.5 . . ?
N3B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N3B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N4B C28B H28D 109.5 . . ?
N4B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
N4B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N4B C29B H29D 109.5 . . ?
N4B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
N4B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A N1A 1.389(7) . ?
C1A C2A 1.403(7) . ?
C1A C10A 1.438(8) . ?
N1A C11A 1.436(8) . ?
N1A C12A 1.464(8) . ?
N2A C9A 1.395(7) . ?
N2A C14A 1.447(8) . ?
N2A C13A 1.462(8) . ?
N3A C16A 1.389(6) . ?
N3A C26A 1.441(7) . ?
N3A C27A 1.441(7) . ?
N4A C29A 1.397(9) . ?
N4A C24A 1.416(8) . ?
N4A C28A 1.525(9) . ?
O1A C15A 1.437(7) . ?
O1A H1OA 0.8501 . ?
C2A C3A 1.460(8) . ?
C2A C15A 1.466(9) . ?
C3A C4A 1.305(9) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.402(9) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.403(10) . ?
C5A C10A 1.450(8) . ?
C6A C7A 1.323(10) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.387(9) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.414(9) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.434(8) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A C17A 1.507(8) . ?
C15A H15A 0.9800 . ?
C16A C17A 1.419(9) . ?
C16A C25A 1.457(8) . ?
C17A C18A 1.444(7) . ?
C18A C19A 1.365(8) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.439(8) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.413(8) . ?
C20A C25A 1.444(7) . ?
C21A C22A 1.314(9) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.405(9) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.326(9) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.428(9) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
N1B C1B 1.398(7) . ?
N1B C11B 1.411(8) . ?
N1B C12B 1.443(8) . ?
N2B C9B 1.404(7) . ?
N2B C13B 1.444(8) . ?
N2B C14B 1.473(8) . ?
N3B C27B 1.449(7) . ?
N3B C26B 1.455(7) . ?
N3B C16B 1.468(6) . ?
N4B C28B 1.427(9) . ?
N4B C24B 1.430(7) . ?
N4B C29B 1.504(8) . ?
O1B C15B 1.459(7) . ?
O1B H1OB 0.8499 . ?
C1B C2B 1.395(8) . ?
C1B C10B 1.433(9) . ?
C2B C3B 1.355(9) . ?
C2B C15B 1.544(9) . ?
C3B C4B 1.337(10) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.453(9) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.345(10) . ?
C5B C10B 1.407(8) . ?
C6B C7B 1.389(11) . ?
C6B H6BA 0.9300 . ?
C7B C8B 1.422(10) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.361(9) . ?
C8B H8BA 0.9300 . ?
C9B C10B 1.490(8) . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B C17B 1.573(8) . ?
C15B H15B 0.9800 . ?
C16B C17B 1.327(8) . ?
C16B C25B 1.454(7) . ?
C17B C18B 1.385(8) . ?
C18B C19B 1.354(8) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.343(9) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.428(8) . ?
C20B C25B 1.449(7) . ?
C21B C22B 1.364(9) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.411(8) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.422(8) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.391(8) . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
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
O1A H1OA O1B 1_555 0.850 2.030 2.850(7) 162 ?
O1B H1OB N3B 1_555 0.850 2.011 2.727(7) 141 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A C1A N1A C11A -52.2(8) . . . . ?
C10A C1A N1A C11A 128.8(6) . . . . ?
C2A C1A N1A C12A 108.4(6) . . . . ?
C10A C1A N1A C12A -70.6(7) . . . . ?
N1A C1A C2A C3A -177.5(5) . . . . ?
C10A C1A C2A C3A 1.5(7) . . . . ?
N1A C1A C2A C15A -5.3(8) . . . . ?
C10A C1A C2A C15A 173.6(5) . . . . ?
C1A C2A C3A C4A 2.8(8) . . . . ?
C15A C2A C3A C4A -169.7(6) . . . . ?
C2A C3A C4A C5A -2.6(9) . . . . ?
C3A C4A C5A C6A 175.6(5) . . . . ?
C3A C4A C5A C10A -1.9(8) . . . . ?
C4A C5A C6A C7A -179.4(5) . . . . ?
C10A C5A C6A C7A -1.9(9) . . . . ?
C5A C6A C7A C8A -3.8(9) . . . . ?
C6A C7A C8A C9A 3.2(10) . . . . ?
C14A N2A C9A C8A 107.6(6) . . . . ?
C13A N2A C9A C8A -23.3(8) . . . . ?
C14A N2A C9A C10A -71.5(6) . . . . ?
C13A N2A C9A C10A 157.5(5) . . . . ?
C7A C8A C9A N2A -175.9(5) . . . . ?
C7A C8A C9A C10A 3.3(8) . . . . ?
N2A C9A C10A C1A -9.7(8) . . . . ?
C8A C9A C10A C1A 171.1(5) . . . . ?
N2A C9A C10A C5A 170.7(5) . . . . ?
C8A C9A C10A C5A -8.5(7) . . . . ?
N1A C1A C10A C9A -6.2(8) . . . . ?
C2A C1A C10A C9A 174.9(5) . . . . ?
N1A C1A C10A C5A 173.4(5) . . . . ?
C2A C1A C10A C5A -5.6(7) . . . . ?
C4A C5A C10A C9A -174.5(5) . . . . ?
C6A C5A C10A C9A 8.1(7) . . . . ?
C4A C5A C10A C1A 5.9(7) . . . . ?
C6A C5A C10A C1A -171.5(5) . . . . ?
C1A C2A C15A O1A -131.5(5) . . . . ?
C3A C2A C15A O1A 40.7(6) . . . . ?
C1A C2A C15A C17A 107.1(6) . . . . ?
C3A C2A C15A C17A -80.8(6) . . . . ?
C26A N3A C16A C17A 125.3(5) . . . . ?
C27A N3A C16A C17A -72.7(7) . . . . ?
C26A N3A C16A C25A -45.5(8) . . . . ?
C27A N3A C16A C25A 116.4(6) . . . . ?
N3A C16A C17A C18A -166.9(5) . . . . ?
C25A C16A C17A C18A 4.0(8) . . . . ?
N3A C16A C17A C15A 13.4(7) . . . . ?
C25A C16A C17A C15A -175.7(5) . . . . ?
O1A C15A C17A C16A 79.1(6) . . . . ?
C2A C15A C17A C16A -158.4(5) . . . . ?
O1A C15A C17A C18A -100.6(6) . . . . ?
C2A C15A C17A C18A 21.9(7) . . . . ?
C16A C17A C18A C19A 5.2(8) . . . . ?
C15A C17A C18A C19A -175.1(5) . . . . ?
C17A C18A C19A C20A -5.9(9) . . . . ?
C18A C19A C20A C21A -178.2(6) . . . . ?
C18A C19A C20A C25A -2.6(8) . . . . ?
C19A C20A C21A C22A 175.5(6) . . . . ?
C25A C20A C21A C22A -0.1(9) . . . . ?
C20A C21A C22A C23A -4.7(10) . . . . ?
C21A C22A C23A C24A 1.7(11) . . . . ?
C22A C23A C24A N4A -173.2(7) . . . . ?
C22A C23A C24A C25A 6.2(10) . . . . ?
C29A N4A C24A C23A -21.7(9) . . . . ?
C28A N4A C24A C23A 105.8(7) . . . . ?
C29A N4A C24A C25A 159.0(6) . . . . ?
C28A N4A C24A C25A -73.6(7) . . . . ?
C23A C24A C25A C20A -10.4(8) . . . . ?
N4A C24A C25A C20A 169.0(5) . . . . ?
C23A C24A C25A C16A 170.3(5) . . . . ?
N4A C24A C25A C16A -10.3(8) . . . . ?
C21A C20A C25A C24A 7.5(7) . . . . ?
C19A C20A C25A C24A -168.2(5) . . . . ?
C21A C20A C25A C16A -173.1(5) . . . . ?
C19A C20A C25A C16A 11.2(7) . . . . ?
N3A C16A C25A C24A -22.4(8) . . . . ?
C17A C16A C25A C24A 167.3(5) . . . . ?
N3A C16A C25A C20A 158.3(5) . . . . ?
C17A C16A C25A C20A -12.0(7) . . . . ?
C11B N1B C1B C2B 63.3(8) . . . . ?
C12B N1B C1B C2B -115.4(6) . . . . ?
C11B N1B C1B C10B -122.9(7) . . . . ?
C12B N1B C1B C10B 58.4(7) . . . . ?
N1B C1B C2B C3B 172.7(5) . . . . ?
C10B C1B C2B C3B -1.2(8) . . . . ?
N1B C1B C2B C15B -1.0(8) . . . . ?
C10B C1B C2B C15B -174.9(5) . . . . ?
C1B C2B C3B C4B -6.8(9) . . . . ?
C15B C2B C3B C4B 167.2(5) . . . . ?
C2B C3B C4B C5B 6.9(9) . . . . ?
C3B C4B C5B C6B -177.4(6) . . . . ?
C3B C4B C5B C10B 1.1(8) . . . . ?
C10B C5B C6B C7B 2.5(9) . . . . ?
C4B C5B C6B C7B -179.0(5) . . . . ?
C5B C6B C7B C8B 3.2(9) . . . . ?
C6B C7B C8B C9B -1.9(9) . . . . ?
C7B C8B C9B N2B 172.7(5) . . . . ?
C7B C8B C9B C10B -4.7(8) . . . . ?
C13B N2B C9B C8B 20.6(8) . . . . ?
C14B N2B C9B C8B -109.0(6) . . . . ?
C13B N2B C9B C10B -162.0(5) . . . . ?
C14B N2B C9B C10B 68.4(6) . . . . ?
C6B C5B C10B C1B 169.7(5) . . . . ?
C4B C5B C10B C1B -8.8(7) . . . . ?
C6B C5B C10B C9B -8.8(7) . . . . ?
C4B C5B C10B C9B 172.6(4) . . . . ?
C2B C1B C10B C5B 9.0(7) . . . . ?
N1B C1B C10B C5B -164.7(5) . . . . ?
C2B C1B C10B C9B -172.5(5) . . . . ?
N1B C1B C10B C9B 13.8(8) . . . . ?
C8B C9B C10B C5B 9.9(7) . . . . ?
N2B C9B C10B C5B -167.5(5) . . . . ?
C8B C9B C10B C1B -168.6(5) . . . . ?
N2B C9B C10B C1B 14.0(7) . . . . ?
C3B C2B C15B O1B -49.9(6) . . . . ?
C1B C2B C15B O1B 124.1(5) . . . . ?
C3B C2B C15B C17B 70.7(7) . . . . ?
C1B C2B C15B C17B -115.3(6) . . . . ?
C27B N3B C16B C17B 126.9(6) . . . . ?
C26B N3B C16B C17B -83.0(7) . . . . ?
C27B N3B C16B C25B -44.3(6) . . . . ?
C26B N3B C16B C25B 105.8(6) . . . . ?
C25B C16B C17B C18B -0.2(9) . . . . ?
N3B C16B C17B C18B -171.3(6) . . . . ?
C25B C16B C17B C15B 179.4(5) . . . . ?
N3B C16B C17B C15B 8.3(8) . . . . ?
O1B C15B C17B C16B -49.9(8) . . . . ?
C2B C15B C17B C16B -167.7(5) . . . . ?
O1B C15B C17B C18B 129.7(6) . . . . ?
C2B C15B C17B C18B 11.9(8) . . . . ?
C16B C17B C18B C19B 10.4(11) . . . . ?
C15B C17B C18B C19B -169.3(7) . . . . ?
C17B C18B C19B C20B -8.6(12) . . . . ?
C18B C19B C20B C21B -179.3(7) . . . . ?
C18B C19B C20B C25B -3.0(10) . . . . ?
C19B C20B C21B C22B 179.6(6) . . . . ?
C25B C20B C21B C22B 3.2(8) . . . . ?
C20B C21B C22B C23B -10.5(8) . . . . ?
C21B C22B C23B C24B 5.1(8) . . . . ?
C22B C23B C24B C25B 7.9(8) . . . . ?
C22B C23B C24B N4B -170.0(5) . . . . ?
C28B N4B C24B C25B 162.1(6) . . . . ?
C29B N4B C24B C25B -75.7(7) . . . . ?
C28B N4B C24B C23B -20.0(8) . . . . ?
C29B N4B C24B C23B 102.2(6) . . . . ?
C23B C24B C25B C20B -15.0(7) . . . . ?
N4B C24B C25B C20B 162.8(5) . . . . ?
C23B C24B C25B C16B 166.3(5) . . . . ?
N4B C24B C25B C16B -15.9(8) . . . . ?
C19B C20B C25B C24B -166.7(6) . . . . ?
C21B C20B C25B C24B 9.7(7) . . . . ?
C19B C20B C25B C16B 12.1(8) . . . . ?
C21B C20B C25B C16B -171.5(5) . . . . ?
C17B C16B C25B C24B 168.3(5) . . . . ?
N3B C16B C25B C24B -20.5(7) . . . . ?
C17B C16B C25B C20B -10.4(7) . . . . ?
N3B C16B C25B C20B 160.8(4) . . . . ?
