#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:38:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104649.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_7104649
loop_
_publ_author_name
'Dydio, Paweł'
'Zieliński, Tomasz'
'Jurczak, Janusz'
_publ_section_title
;
 Anion receptors based on 7,7'-diamido-2,2'-diindolylmethane.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4560
_journal_page_last               4562
_journal_paper_doi               10.1039/b907164d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C52 H77 N5 O4'
_chemical_formula_weight         836.19
_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                101.614(7)
_cell_angle_beta                 100.781(7)
_cell_angle_gamma                94.217(6)
_cell_formula_units_Z            4
_cell_length_a                   13.4563(10)
_cell_length_b                   13.7844(11)
_cell_length_c                   27.517(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4878.4(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KM4 CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            88056
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1318
_refine_ls_number_reflns         21275
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0425
_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)+(0.0571P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                10525
_reflns_number_total             21275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907164d.txt
_cod_data_source_block           p156tbab
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104649
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.16884(10) -0.00002(10) 0.16694(5) 0.0505(4) Uani 1 1 d . . .
N1A N 0.20899(12) 0.08041(12) 0.10764(7) 0.0396(4) Uani 1 1 d . . .
N2A N 0.34677(11) 0.18720(10) 0.05956(6) 0.0293(4) Uani 1 1 d . . .
N3A N 0.36495(11) 0.43865(10) 0.06721(5) 0.0239(3) Uani 1 1 d . A .
N4A N 0.24815(11) 0.57719(12) 0.12421(6) 0.0323(4) Uani 1 1 d . . .
C1A C 0.42760(12) 0.21298(12) 0.03823(6) 0.0262(4) Uani 1 1 d . . .
C2A C 0.50141(12) 0.15139(12) 0.04641(6) 0.0281(4) Uani 1 1 d . . .
C3A C 0.60165(12) 0.15125(13) 0.02980(7) 0.0349(4) Uani 1 1 d . . .
H3A1 H 0.6015 0.1915 0.0042 0.052 Uiso 1 1 calc R . .
H3A2 H 0.6120 0.0827 0.0153 0.052 Uiso 1 1 calc R . .
H3A3 H 0.6569 0.1795 0.0591 0.052 Uiso 1 1 calc R . .
C4A C 0.46379(12) 0.08274(12) 0.07322(7) 0.0302(4) Uani 1 1 d . . .
C5A C 0.50226(14) 0.00198(13) 0.09104(7) 0.0377(5) Uani 1 1 d . . .
H5A H 0.5678 -0.0154 0.0871 0.045 Uiso 1 1 calc R . .
C6A C 0.44337(15) -0.05144(14) 0.11432(7) 0.0419(5) Uani 1 1 d . . .
H6A H 0.4689 -0.1067 0.1263 0.050 Uiso 1 1 calc R . .
C7A C 0.34666(14) -0.02746(13) 0.12111(7) 0.0401(5) Uani 1 1 d . . .
H7A H 0.3081 -0.0665 0.1374 0.048 Uiso 1 1 calc R . .
C8A C 0.30698(13) 0.05233(13) 0.10431(7) 0.0344(4) Uani 1 1 d . . .
C9A C 0.36691(13) 0.10674(12) 0.08034(7) 0.0295(4) Uani 1 1 d . . .
C10A C 0.14593(14) 0.05252(13) 0.13659(7) 0.0380(5) Uani 1 1 d . . .
C11A C 0.04228(14) 0.08864(14) 0.12723(8) 0.0453(5) Uani 1 1 d . . .
H11A H 0.0487 0.1544 0.1182 0.054 Uiso 1 1 calc R . .
H11B H 0.0152 0.0970 0.1587 0.054 Uiso 1 1 calc R . .
C12A C -0.03171(15) 0.01563(15) 0.08474(9) 0.0531(6) Uani 1 1 d . . .
H12A H -0.0339 -0.0513 0.0927 0.064 Uiso 1 1 calc R . .
H12B H -0.0067 0.0110 0.0528 0.064 Uiso 1 1 calc R . .
C13A C -0.13942(16) 0.04665(17) 0.07694(11) 0.0727(8) Uani 1 1 d . . .
H13A H -0.1670 0.0455 0.1074 0.109 Uiso 1 1 calc R . .
H13B H -0.1831 0.0002 0.0478 0.109 Uiso 1 1 calc R . .
H13C H -0.1372 0.1142 0.0706 0.109 Uiso 1 1 calc R . .
C14A C 0.42256(12) 0.29694(11) 0.01085(6) 0.0243(4) Uani 1 1 d . . .
H14A H 0.4785 0.2926 -0.0086 0.029 Uiso 1 1 calc R . .
C15A C 0.32190(12) 0.28461(12) -0.02836(6) 0.0265(4) Uani 1 1 d . . .
H15A H 0.2644 0.2861 -0.0106 0.032 Uiso 1 1 calc R . .
H15B H 0.3210 0.3416 -0.0453 0.032 Uiso 1 1 calc R . .
C16A C 0.30716(13) 0.18847(12) -0.06810(7) 0.0349(4) Uani 1 1 d . . .
H16A H 0.3625 0.1877 -0.0868 0.052 Uiso 1 1 calc R . .
H16B H 0.2418 0.1837 -0.0917 0.052 Uiso 1 1 calc R . .
H16C H 0.3076 0.1318 -0.0516 0.052 Uiso 1 1 calc R . .
C17A C 0.44218(12) 0.39724(12) 0.04632(6) 0.0225(4) Uani 1 1 d . . .
C18A C 0.52932(12) 0.46160(12) 0.06279(6) 0.0234(4) Uani 1 1 d . . .
C19A C 0.63023(12) 0.44661(12) 0.04810(7) 0.0288(4) Uani 1 1 d . . .
H19A H 0.6415 0.3764 0.0450 0.043 Uiso 1 1 calc R . .
H19B H 0.6848 0.4884 0.0742 0.043 Uiso 1 1 calc R . .
H19C H 0.6301 0.4653 0.0156 0.043 Uiso 1 1 calc R . .
C20A C 0.50608(12) 0.54797(12) 0.09528(6) 0.0243(4) Uani 1 1 d . A .
C21A C 0.56222(13) 0.63864(12) 0.12326(6) 0.0281(4) Uani 1 1 d . . .
H21A H 0.6323 0.6523 0.1230 0.034 Uiso 1 1 calc R . .
C22A C 0.51339(13) 0.70680(13) 0.15083(6) 0.0320(4) Uani 1 1 d . A .
H22A H 0.5510 0.7680 0.1698 0.038 Uiso 1 1 calc R . .
C23A C 0.41040(13) 0.68951(13) 0.15198(6) 0.0317(4) Uani 1 1 d . . .
H23A H 0.3795 0.7392 0.1713 0.038 Uiso 1 1 calc R A .
C24A C 0.35247(12) 0.60082(13) 0.12533(6) 0.0280(4) Uani 1 1 d . A .
C25A C 0.40239(12) 0.53078(12) 0.09722(6) 0.0234(4) Uani 1 1 d . . .
C26A C 0.1868(5) 0.6448(7) 0.1474(3) 0.0344(16) Uani 0.503(11) 1 d PD A 1
O2A O 0.2152(3) 0.7258(5) 0.1746(2) 0.0565(19) Uani 0.503(11) 1 d PU A 1
C27A C 0.0797(6) 0.5967(10) 0.1382(6) 0.054(3) Uani 0.503(11) 1 d PD A 1
H27A H 0.0714 0.5316 0.1139 0.064 Uiso 0.503(11) 1 calc PR A 1
H27B H 0.0636 0.5850 0.1704 0.064 Uiso 0.503(11) 1 calc PR A 1
C28A C 0.0107(6) 0.6620(6) 0.1176(2) 0.0329(15) Uani 0.503(11) 1 d PD A 1
H28A H 0.0220 0.6657 0.0835 0.040 Uiso 0.503(11) 1 calc PR A 1
H28B H 0.0282 0.7299 0.1394 0.040 Uiso 0.503(11) 1 calc PR A 1
C29A C -0.1019(8) 0.6296(12) 0.1134(7) 0.053(2) Uani 0.503(11) 1 d PD A 1
H29A H -0.1195 0.5611 0.0935 0.079 Uiso 0.503(11) 1 calc PR A 1
H29B H -0.1430 0.6741 0.0967 0.079 Uiso 0.503(11) 1 calc PR A 1
H29C H -0.1157 0.6329 0.1474 0.079 Uiso 0.503(11) 1 calc PR A 1
C26C C 0.1930(5) 0.6092(6) 0.1585(3) 0.0356(17) Uani 0.497(11) 1 d PD A 2
O2C O 0.2296(4) 0.6735(6) 0.1965(2) 0.064(3) Uani 0.497(11) 1 d P A 2
C27C C 0.0808(6) 0.5755(9) 0.1462(5) 0.043(2) Uani 0.497(11) 1 d PD A 2
H27E H 0.0687 0.5114 0.1209 0.051 Uiso 0.497(11) 1 calc PR A 2
H27F H 0.0612 0.5620 0.1773 0.051 Uiso 0.497(11) 1 calc PR A 2
C28C C 0.0123(9) 0.6424(7) 0.1266(4) 0.083(3) Uani 0.497(11) 1 d PDU A 2
H28E H 0.0247 0.6490 0.0930 0.099 Uiso 0.497(11) 1 calc PR A 2
H28F H 0.0292 0.7093 0.1495 0.099 Uiso 0.497(11) 1 calc PR A 2
C29C C -0.1005(9) 0.6090(14) 0.1212(8) 0.067(3) Uani 0.497(11) 1 d PD A 2
H29G H -0.1181 0.5424 0.0989 0.100 Uiso 0.497(11) 1 calc PR A 2
H29H H -0.1412 0.6561 0.1064 0.100 Uiso 0.497(11) 1 calc PR A 2
H29I H -0.1148 0.6070 0.1546 0.100 Uiso 0.497(11) 1 calc PR A 2
H1NA H 0.1856(14) 0.1202(14) 0.0873(7) 0.054(6) Uiso 1 1 d . . .
H2NA H 0.2894(14) 0.2116(13) 0.0563(7) 0.047(6) Uiso 1 1 d . . .
H3NA H 0.3046(13) 0.4131(12) 0.0629(6) 0.032(5) Uiso 1 1 d . . .
H4NA H 0.2152(13) 0.5228(13) 0.1019(7) 0.042(6) Uiso 1 1 d . . .
O3A O 0.14408(9) 0.22805(10) 0.05011(6) 0.0499(4) Uani 1 1 d . . .
O4A O 0.15825(8) 0.39198(9) 0.05700(5) 0.0380(3) Uani 1 1 d . . .
C30A C 0.10752(13) 0.30700(14) 0.04466(7) 0.0319(4) Uani 1 1 d . . .
C31A C -0.00322(12) 0.30131(12) 0.02098(6) 0.0271(4) Uani 1 1 d . . .
C32A C -0.04974(12) 0.38677(13) 0.01836(6) 0.0276(4) Uani 1 1 d . . .
H32A H -0.0116 0.4501 0.0329 0.033 Uiso 1 1 calc R . .
C33A C -0.15076(13) 0.38169(14) -0.00499(7) 0.0348(4) Uani 1 1 d . . .
H33A H -0.1819 0.4410 -0.0062 0.042 Uiso 1 1 calc R . .
C34A C -0.20605(14) 0.29004(16) -0.02650(7) 0.0447(5) Uani 1 1 d . . .
H34A H -0.2754 0.2861 -0.0429 0.054 Uiso 1 1 calc R . .
C35A C -0.16099(15) 0.20423(16) -0.02431(8) 0.0503(6) Uani 1 1 d . . .
H35A H -0.1992 0.1411 -0.0392 0.060 Uiso 1 1 calc R . .
C36A C -0.06009(14) 0.20979(14) -0.00049(8) 0.0423(5) Uani 1 1 d . . .
H36A H -0.0295 0.1503 0.0012 0.051 Uiso 1 1 calc R . .
N5A N 0.58381(10) 0.35421(12) 0.20950(5) 0.0381(4) Uani 1 1 d . . .
C37A C 0.64828(13) 0.33702(15) 0.16960(7) 0.0417(5) Uani 1 1 d . B .
H37A H 0.6349 0.3858 0.1479 0.050 Uiso 1 1 calc R . .
H37B H 0.6260 0.2696 0.1478 0.050 Uiso 1 1 calc R . .
C38A C 0.76268(14) 0.34566(17) 0.18995(8) 0.0508(6) Uani 1 1 d . . .
H38A H 0.7772 0.2989 0.2127 0.061 Uiso 1 1 calc R B .
H38B H 0.7870 0.4142 0.2100 0.061 Uiso 1 1 calc R . .
C39A C 0.81948(15) 0.32194(18) 0.14668(8) 0.0581(6) Uani 1 1 d . B .
H39A H 0.7994 0.2515 0.1286 0.070 Uiso 1 1 calc R . .
H39B H 0.7995 0.3644 0.1222 0.070 Uiso 1 1 calc R . .
C40A C 0.93258(16) 0.33886(18) 0.16511(9) 0.0669(7) Uani 1 1 d . . .
H40A H 0.9530 0.4089 0.1824 0.100 Uiso 1 1 calc R B .
H40B H 0.9659 0.3228 0.1362 0.100 Uiso 1 1 calc R . .
H40C H 0.9529 0.2960 0.1888 0.100 Uiso 1 1 calc R . .
C41A C 0.62255(14) 0.45078(15) 0.24814(7) 0.0448(7) Uani 0.810(4) 1 d P B 3
H41A H 0.6942 0.4475 0.2641 0.054 Uiso 0.810(4) 1 calc PR B 3
H41B H 0.5825 0.4559 0.2751 0.054 Uiso 0.810(4) 1 calc PR B 3
C42A C 0.6177(2) 0.5472(2) 0.22715(9) 0.0427(7) Uani 0.810(4) 1 d P B 3
H42A H 0.6490 0.5389 0.1970 0.051 Uiso 0.810(4) 1 calc PR B 3
H42B H 0.5455 0.5572 0.2162 0.051 Uiso 0.810(4) 1 calc PR B 3
C43A C 0.6723(2) 0.6396(2) 0.26619(11) 0.0586(9) Uani 0.810(4) 1 d P B 3
H43A H 0.6466 0.6997 0.2561 0.070 Uiso 0.810(4) 1 calc PR B 3
H43B H 0.6556 0.6371 0.2995 0.070 Uiso 0.810(4) 1 calc PR B 3
C44A C 0.7873(2) 0.6491(3) 0.27174(12) 0.0690(10) Uani 0.810(4) 1 d P B 3
H44A H 0.8130 0.5887 0.2804 0.104 Uiso 0.810(4) 1 calc PR B 3
H44B H 0.8182 0.7071 0.2987 0.104 Uiso 0.810(4) 1 calc PR B 3
H44C H 0.8047 0.6574 0.2397 0.104 Uiso 0.810(4) 1 calc PR B 3
C41C C 0.62255(14) 0.45078(15) 0.24814(7) 0.0448(7) Uani 0.19 1 d PD B 4
H41E H 0.5664 0.4752 0.2641 0.054 Uiso 0.190(4) 1 calc PR B 4
H41F H 0.6770 0.4385 0.2751 0.054 Uiso 0.190(4) 1 calc PR B 4
C42C C 0.6616(12) 0.5251(10) 0.2248(6) 0.072(6) Uiso 0.190(4) 1 d PD B 4
H42E H 0.6063 0.5497 0.2030 0.086 Uiso 0.190(4) 1 calc PR B 4
H42F H 0.7116 0.4999 0.2046 0.086 Uiso 0.190(4) 1 calc PR B 4
C43C C 0.7144(12) 0.6089(9) 0.2736(5) 0.049(4) Uiso 0.190(4) 1 d PD B 4
H43E H 0.6675 0.6205 0.2974 0.059 Uiso 0.190(4) 1 calc PR B 4
H43F H 0.7769 0.5869 0.2912 0.059 Uiso 0.190(4) 1 calc PR B 4
C44C C 0.7409(13) 0.7050(10) 0.2571(6) 0.087(5) Uiso 0.190(4) 1 d PD B 4
H44G H 0.7698 0.6895 0.2266 0.130 Uiso 0.190(4) 1 calc PR B 4
H44H H 0.7908 0.7498 0.2844 0.130 Uiso 0.190(4) 1 calc PR B 4
H44I H 0.6792 0.7375 0.2496 0.130 Uiso 0.190(4) 1 calc PR B 4
C45A C 0.47586(13) 0.35715(15) 0.18144(7) 0.0428(7) Uani 0.347(5) 1 d P B 5
H45A H 0.4752 0.4195 0.1688 0.051 Uiso 0.347(5) 1 calc PR B 5
H45B H 0.4611 0.3012 0.1513 0.051 Uiso 0.347(5) 1 calc PR B 5
C46A C 0.3910(9) 0.3520(10) 0.2076(4) 0.062(4) Uani 0.347(5) 1 d P B 5
H46A H 0.3988 0.4134 0.2344 0.074 Uiso 0.347(5) 1 calc PR B 5
H46B H 0.3962 0.2951 0.2245 0.074 Uiso 0.347(5) 1 calc PR B 5
C47A C 0.2882(15) 0.3408(9) 0.1756(7) 0.045(3) Uani 0.347(5) 1 d P B 5
H47A H 0.2862 0.3915 0.1546 0.054 Uiso 0.347(5) 1 calc PR B 5
H47B H 0.2762 0.2744 0.1522 0.054 Uiso 0.347(5) 1 calc PR B 5
C48A C 0.2049(5) 0.3507(8) 0.2030(3) 0.065(3) Uani 0.347(5) 1 d P B 5
H48A H 0.1964 0.2927 0.2180 0.097 Uiso 0.347(5) 1 calc PR B 5
H48B H 0.1417 0.3546 0.1794 0.097 Uiso 0.347(5) 1 calc PR B 5
H48C H 0.2207 0.4115 0.2299 0.097 Uiso 0.347(5) 1 calc PR B 5
C45C C 0.47586(13) 0.35715(15) 0.18144(7) 0.0428(7) Uani 0.65 1 d P B 6
H45E H 0.4461 0.2886 0.1635 0.051 Uiso 0.653(5) 1 calc PR B 6
H45F H 0.4781 0.3975 0.1556 0.051 Uiso 0.653(5) 1 calc PR B 6
C46C C 0.4059(5) 0.4018(4) 0.2171(3) 0.0414(13) Uani 0.653(5) 1 d P B 6
H46E H 0.4134 0.3712 0.2470 0.050 Uiso 0.653(5) 1 calc PR B 6
H46F H 0.4250 0.4746 0.2290 0.050 Uiso 0.653(5) 1 calc PR B 6
C47C C 0.2952(7) 0.3799(4) 0.1871(3) 0.0414(16) Uani 0.653(5) 1 d P B 6
H47E H 0.2922 0.3971 0.1536 0.050 Uiso 0.653(5) 1 calc PR B 6
H47F H 0.2731 0.3076 0.1811 0.050 Uiso 0.653(5) 1 calc PR B 6
C48C C 0.2224(2) 0.4372(4) 0.21390(13) 0.0538(12) Uani 0.653(5) 1 d P B 6
H48G H 0.2264 0.4221 0.2475 0.081 Uiso 0.653(5) 1 calc PR B 6
H48H H 0.1528 0.4178 0.1940 0.081 Uiso 0.653(5) 1 calc PR B 6
H48I H 0.2406 0.5088 0.2177 0.081 Uiso 0.653(5) 1 calc PR B 6
C49A C 0.58806(15) 0.27382(15) 0.23956(7) 0.0463(5) Uani 1 1 d . B .
H49A H 0.6568 0.2819 0.2614 0.056 Uiso 1 1 calc R . .
H49B H 0.5387 0.2844 0.2621 0.056 Uiso 1 1 calc R . .
C50A C 0.56602(16) 0.16869(17) 0.20902(8) 0.0577(6) Uani 1 1 d . . .
H50A H 0.6256 0.1497 0.1945 0.069 Uiso 1 1 calc R B .
H50B H 0.5071 0.1636 0.1807 0.069 Uiso 1 1 calc R . .
C51A C 0.54222(18) 0.09710(19) 0.24301(9) 0.0733(8) Uani 1 1 d . B .
H51A H 0.5449 0.0276 0.2253 0.088 Uiso 1 1 calc R . .
H51B H 0.5948 0.1121 0.2747 0.088 Uiso 1 1 calc R . .
C52A C 0.43896(18) 0.1063(2) 0.25581(9) 0.0803(8) Uani 1 1 d U . .
H52A H 0.4351 0.1756 0.2722 0.120 Uiso 1 1 calc R B .
H52B H 0.4281 0.0628 0.2789 0.120 Uiso 1 1 calc R . .
H52C H 0.3863 0.0866 0.2247 0.120 Uiso 1 1 calc R . .
O1B O 0.50867(10) 0.37774(10) 0.34010(5) 0.0519(4) Uani 1 1 d . C .
O2B O -0.19154(10) 0.25774(10) 0.30241(5) 0.0523(4) Uani 1 1 d . . .
N1B N 0.42244(11) 0.32803(11) 0.39657(6) 0.0334(4) Uani 1 1 d . C .
N2B N 0.32348(10) 0.18266(11) 0.44411(5) 0.0238(3) Uani 1 1 d . . .
N3B N 0.06742(9) 0.14593(11) 0.43377(5) 0.0209(3) Uani 1 1 d . . .
N4B N -0.08240(11) 0.24816(11) 0.37446(5) 0.0261(3) Uani 1 1 d . . .
C1B C 0.30080(11) 0.09915(12) 0.46218(6) 0.0214(4) Uani 1 1 d . . .
C2B C 0.36757(11) 0.03110(12) 0.45138(6) 0.0234(4) Uani 1 1 d . . .
C3B C 0.36955(13) -0.07097(12) 0.46202(6) 0.0305(4) Uani 1 1 d . . .
H3B1 H 0.3311 -0.0765 0.4885 0.046 Uiso 1 1 calc R . .
H3B2 H 0.4402 -0.0826 0.4735 0.046 Uiso 1 1 calc R . .
H3B3 H 0.3386 -0.1207 0.4310 0.046 Uiso 1 1 calc R . .
C4B C 0.43693(12) 0.07655(12) 0.42648(6) 0.0249(4) Uani 1 1 d . . .
C5B C 0.52411(12) 0.04696(14) 0.40901(6) 0.0324(4) Uani 1 1 d . . .
H5B H 0.5465 -0.0159 0.4117 0.039 Uiso 1 1 calc R . .
C6B C 0.57610(13) 0.11180(15) 0.38785(7) 0.0390(5) Uani 1 1 d . . .
H6B H 0.6358 0.0931 0.3764 0.047 Uiso 1 1 calc R . .
C7B C 0.54445(13) 0.20351(15) 0.38262(6) 0.0370(5) Uani 1 1 d . . .
H7B H 0.5821 0.2453 0.3673 0.044 Uiso 1 1 calc R . .
C8B C 0.45882(12) 0.23503(13) 0.39939(6) 0.0296(4) Uani 1 1 d . . .
C9B C 0.40696(11) 0.17022(12) 0.42219(6) 0.0241(4) Uani 1 1 d . . .
C10B C 0.44663(14) 0.39157(15) 0.36759(7) 0.0409(5) Uani 1 1 d D . .
C11B C 0.3806(9) 0.4754(7) 0.3668(7) 0.053(3) Uani 0.479(4) 1 d PD C 7
H11C H 0.3383 0.4787 0.3928 0.064 Uiso 0.479(4) 1 calc PR C 7
H11D H 0.3357 0.4680 0.3330 0.064 Uiso 0.479(4) 1 calc PR C 7
C12B C 0.4584(10) 0.5666(8) 0.3788(4) 0.060(3) Uani 0.479(4) 1 d PD C 7
H12C H 0.5071 0.5574 0.3558 0.072 Uiso 0.479(4) 1 calc PR C 7
H12D H 0.4970 0.5779 0.4142 0.072 Uiso 0.479(4) 1 calc PR C 7
C13B C 0.3998(3) 0.6552(3) 0.3713(2) 0.0664(17) Uani 0.479(4) 1 d PD C 7
H13D H 0.3662 0.6455 0.3356 0.100 Uiso 0.479(4) 1 calc PR C 7
H13E H 0.4472 0.7167 0.3812 0.100 Uiso 0.479(4) 1 calc PR C 7
H13F H 0.3484 0.6604 0.3924 0.100 Uiso 0.479(4) 1 calc PR C 7
C11D C 0.4012(7) 0.4898(5) 0.3754(6) 0.038(2) Uani 0.521(4) 1 d PD C 8
H11G H 0.3505 0.4846 0.3969 0.046 Uiso 0.521(4) 1 calc PR C 8
H11H H 0.3631 0.4960 0.3419 0.046 Uiso 0.521(4) 1 calc PR C 8
C12D C 0.4702(9) 0.5872(8) 0.3987(3) 0.0419(19) Uani 0.521(4) 1 d PD C 8
H12G H 0.4278 0.6427 0.4038 0.050 Uiso 0.521(4) 1 calc PR C 8
H12H H 0.5139 0.6005 0.3750 0.050 Uiso 0.521(4) 1 calc PR C 8
C13D C 0.5374(3) 0.5837(3) 0.44937(13) 0.0401(12) Uani 0.521(4) 1 d PD C 8
H13J H 0.4945 0.5754 0.4737 0.060 Uiso 0.521(4) 1 calc PR C 8
H13K H 0.5831 0.6460 0.4623 0.060 Uiso 0.521(4) 1 calc PR C 8
H13L H 0.5777 0.5275 0.4447 0.060 Uiso 0.521(4) 1 calc PR C 8
C14B C 0.21545(11) 0.09558(11) 0.49049(6) 0.0214(4) Uani 1 1 d . . .
H14B H 0.2237 0.0385 0.5078 0.026 Uiso 1 1 calc R . .
C15B C 0.22441(11) 0.18968(12) 0.53250(6) 0.0235(4) Uani 1 1 d . . .
H15C H 0.2257 0.2491 0.5174 0.028 Uiso 1 1 calc R . .
H15D H 0.1638 0.1877 0.5480 0.028 Uiso 1 1 calc R . .
C16B C 0.32007(12) 0.19912(13) 0.57357(6) 0.0325(4) Uani 1 1 d . . .
H16D H 0.3178 0.1417 0.5895 0.049 Uiso 1 1 calc R . .
H16E H 0.3236 0.2606 0.5992 0.049 Uiso 1 1 calc R . .
H16F H 0.3803 0.2010 0.5584 0.049 Uiso 1 1 calc R . .
C17B C 0.11259(11) 0.07349(11) 0.45566(6) 0.0206(4) Uani 1 1 d . . .
C18B C 0.05047(11) -0.01458(11) 0.43964(6) 0.0216(4) Uani 1 1 d . . .
C19B C 0.06912(12) -0.11078(11) 0.45529(6) 0.0273(4) Uani 1 1 d . . .
H19D H 0.1387 -0.1248 0.4532 0.041 Uiso 1 1 calc R . .
H19E H 0.0206 -0.1650 0.4327 0.041 Uiso 1 1 calc R . .
H19F H 0.0603 -0.1055 0.4902 0.041 Uiso 1 1 calc R . .
C20B C -0.03794(11) 0.00249(11) 0.40603(6) 0.0216(4) Uani 1 1 d . . .
C21B C -0.12616(12) -0.05853(13) 0.37763(6) 0.0273(4) Uani 1 1 d . . .
H21B H -0.1366 -0.1268 0.3790 0.033 Uiso 1 1 calc R . .
C22B C -0.19697(12) -0.01712(13) 0.34784(6) 0.0300(4) Uani 1 1 d . . .
H22B H -0.2570 -0.0577 0.3285 0.036 Uiso 1 1 calc R . .
C23B C -0.18340(12) 0.08289(13) 0.34517(6) 0.0277(4) Uani 1 1 d . . .
H23B H -0.2339 0.1085 0.3237 0.033 Uiso 1 1 calc R . .
C24B C -0.09792(12) 0.14557(12) 0.37306(6) 0.0229(4) Uani 1 1 d . . .
C25B C -0.02485(11) 0.10305(12) 0.40332(6) 0.0208(4) Uani 1 1 d . . .
C26B C -0.13264(13) 0.29889(14) 0.34205(7) 0.0345(4) Uani 1 1 d . . .
C27B C -0.11647(14) 0.40984(13) 0.35955(7) 0.0375(5) Uani 1 1 d . . .
H27C H -0.1144 0.4408 0.3302 0.045 Uiso 1 1 calc R . .
H27D H -0.0504 0.4301 0.3838 0.045 Uiso 1 1 calc R . .
C28B C -0.20256(15) 0.44621(14) 0.38512(7) 0.0426(5) Uani 1 1 d . . .
H28C H -0.2682 0.4250 0.3606 0.051 Uiso 1 1 calc R . .
H28D H -0.2045 0.4141 0.4141 0.051 Uiso 1 1 calc R . .
C29B C -0.19152(17) 0.55828(15) 0.40407(8) 0.0576(6) Uani 1 1 d . . .
H29D H -0.1284 0.5796 0.4297 0.086 Uiso 1 1 calc R . .
H29E H -0.2497 0.5771 0.4192 0.086 Uiso 1 1 calc R . .
H29F H -0.1893 0.5907 0.3756 0.086 Uiso 1 1 calc R . .
H1NB H 0.3732(14) 0.3450(13) 0.4147(7) 0.048(6) Uiso 1 1 d . . .
H2NB H 0.2918(13) 0.2395(13) 0.4481(6) 0.040(5) Uiso 1 1 d . . .
H3NB H 0.0894(13) 0.2117(13) 0.4396(6) 0.038(5) Uiso 1 1 d . . .
H4NB H -0.0353(13) 0.2834(12) 0.3984(6) 0.031(5) Uiso 1 1 d . . .
O3B O 0.26006(9) 0.36689(8) 0.44942(5) 0.0383(3) Uani 1 1 d . . .
O4B O 0.09390(9) 0.35513(8) 0.44807(4) 0.0330(3) Uani 1 1 d . . .
C30B C 0.17932(14) 0.40457(12) 0.45510(6) 0.0278(4) Uani 1 1 d . . .
C31B C 0.18821(13) 0.51596(12) 0.47301(6) 0.0277(4) Uani 1 1 d . . .
C32B C 0.10221(14) 0.56409(12) 0.47755(6) 0.0302(4) Uani 1 1 d . . .
H32B H 0.0367 0.5268 0.4677 0.036 Uiso 1 1 calc R . .
C33B C 0.11142(15) 0.66649(13) 0.49650(7) 0.0370(5) Uani 1 1 d . . .
H33B H 0.0524 0.6992 0.4996 0.044 Uiso 1 1 calc R . .
C34B C 0.20644(16) 0.72020(14) 0.51082(7) 0.0431(5) Uani 1 1 d . . .
H34B H 0.2128 0.7900 0.5242 0.052 Uiso 1 1 calc R . .
C35B C 0.29223(15) 0.67387(14) 0.50592(7) 0.0435(5) Uani 1 1 d . . .
H35B H 0.3575 0.7116 0.5153 0.052 Uiso 1 1 calc R . .
C36B C 0.28294(14) 0.57202(13) 0.48728(7) 0.0373(5) Uani 1 1 d . . .
H36B H 0.3423 0.5400 0.4842 0.045 Uiso 1 1 calc R . .
N5B N 0.14228(10) 0.91250(10) 0.29057(5) 0.0263(3) Uani 1 1 d . . .
C37B C 0.11847(13) 0.84505(12) 0.32503(6) 0.0312(4) Uani 1 1 d . D .
H37C H 0.0541 0.8613 0.3355 0.037 Uiso 1 1 calc R . .
H37D H 0.1729 0.8606 0.3560 0.037 Uiso 1 1 calc R . .
C38B C 0.10818(16) 0.73370(13) 0.30284(7) 0.0460(5) Uani 1 1 d . . .
H38C H 0.1693 0.7170 0.2891 0.055 Uiso 1 1 calc R D .
H38D H 0.0481 0.7152 0.2745 0.055 Uiso 1 1 calc R . .
C39B C 0.09639(18) 0.67410(14) 0.34305(8) 0.0568(6) Uani 1 1 d . D .
H39C H 0.1527 0.6983 0.3729 0.068 Uiso 1 1 calc R . .
H39D H 0.0316 0.6860 0.3541 0.068 Uiso 1 1 calc R . .
C40B C 0.0969(2) 0.56397(17) 0.32404(10) 0.0808(8) Uani 1 1 d . . .
H40D H 0.0396 0.5390 0.2954 0.121 Uiso 1 1 calc R D .
H40E H 0.0906 0.5294 0.3513 0.121 Uiso 1 1 calc R . .
H40F H 0.1609 0.5517 0.3131 0.121 Uiso 1 1 calc R . .
C41B C 0.05685(13) 0.89802(13) 0.24428(6) 0.0338(4) Uani 1 1 d . D .
H41C H 0.0782 0.9384 0.2213 0.041 Uiso 1 1 calc R . .
H41D H 0.0486 0.8272 0.2263 0.041 Uiso 1 1 calc R . .
C42B C -0.04577(13) 0.92463(15) 0.25346(7) 0.0445(5) Uani 1 1 d . . .
H42C H -0.0392 0.9950 0.2720 0.053 Uiso 1 1 calc R D .
H42D H -0.0708 0.8820 0.2746 0.053 Uiso 1 1 calc R . .
C43B C -0.12138(15) 0.91016(16) 0.20357(7) 0.0526(6) Uani 1 1 d . D .
H43C H -0.0925 0.9483 0.1815 0.063 Uiso 1 1 calc R . .
H43D H -0.1307 0.8387 0.1864 0.063 Uiso 1 1 calc R . .
C44B C -0.22459(16) 0.9427(2) 0.20900(9) 0.0794(8) Uani 1 1 d U . .
H44D H -0.2556 0.9029 0.2292 0.119 Uiso 1 1 calc R D .
H44E H -0.2687 0.9330 0.1753 0.119 Uiso 1 1 calc R . .
H44F H -0.2163 1.0134 0.2260 0.119 Uiso 1 1 calc R . .
C45B C 0.15711(13) 1.01860(12) 0.32185(6) 0.0287(5) Uani 0.625(3) 1 d P D 9
H45C H 0.0984 1.0285 0.3386 0.034 Uiso 0.625(3) 1 calc PR D 9
H45D H 0.2189 1.0263 0.3489 0.034 Uiso 0.625(3) 1 calc PR D 9
C46B C 0.1677(5) 1.1005(5) 0.2931(3) 0.0384(14) Uani 0.625(3) 1 d P D 9
H46C H 0.2344 1.1019 0.2829 0.046 Uiso 0.625(3) 1 calc PR D 9
H46D H 0.1136 1.0868 0.2619 0.046 Uiso 0.625(3) 1 calc PR D 9
C47B C 0.1595(8) 1.1974(7) 0.3249(4) 0.038(2) Uani 0.625(3) 1 d P D 9
H47C H 0.2113 1.2090 0.3568 0.046 Uiso 0.625(3) 1 calc PR D 9
H47D H 0.0915 1.1964 0.3338 0.046 Uiso 0.625(3) 1 calc PR D 9
C48B C 0.1745(3) 1.2817(2) 0.29871(12) 0.0435(10) Uani 0.625(3) 1 d P D 9
H48D H 0.2440 1.2869 0.2927 0.065 Uiso 0.625(3) 1 calc PR D 9
H48E H 0.1635 1.3443 0.3201 0.065 Uiso 0.625(3) 1 calc PR D 9
H48F H 0.1257 1.2687 0.2662 0.065 Uiso 0.625(3) 1 calc PR D 9
C45D C 0.15711(13) 1.01860(12) 0.32185(6) 0.0287(5) Uani 0.37 1 d PD D 10
H45G H 0.0901 1.0383 0.3273 0.034 Uiso 0.375(3) 1 calc PR D 10
H45H H 0.2003 1.0208 0.3555 0.034 Uiso 0.375(3) 1 calc PR D 10
C46D C 0.2058(7) 1.0929(9) 0.2973(5) 0.045(3) Uani 0.375(3) 1 d PD D 10
H46G H 0.1824 1.0719 0.2601 0.054 Uiso 0.375(3) 1 calc PR D 10
H46H H 0.2806 1.0922 0.3052 0.054 Uiso 0.375(3) 1 calc PR D 10
C47D C 0.1803(13) 1.2049(14) 0.3156(7) 0.047(4) Uani 0.375(3) 1 d P D 10
H47G H 0.1850 1.2195 0.3528 0.056 Uiso 0.375(3) 1 calc PR D 10
H47H H 0.2314 1.2522 0.3082 0.056 Uiso 0.375(3) 1 calc PR D 10
C48D C 0.0751(4) 1.2199(5) 0.2896(2) 0.062(2) Uani 0.375(3) 1 d P D 10
H48J H 0.0685 1.2003 0.2528 0.093 Uiso 0.375(3) 1 calc PR D 10
H48K H 0.0647 1.2902 0.2991 0.093 Uiso 0.375(3) 1 calc PR D 10
H48L H 0.0239 1.1788 0.3000 0.093 Uiso 0.375(3) 1 calc PR D 10
C49B C 0.23685(12) 0.88737(13) 0.27012(6) 0.0306(4) Uani 1 1 d . D .
H49C H 0.2223 0.8192 0.2484 0.037 Uiso 1 1 calc R E 11
H49D H 0.2492 0.9337 0.2481 0.037 Uiso 1 1 calc R E 11
C50B C 0.33397(13) 0.89184(14) 0.30890(7) 0.0410(6) Uani 0.491(3) 1 d PD D 11
H50C H 0.3259 0.8472 0.3323 0.049 Uiso 0.491(3) 1 calc PR D 11
H50D H 0.3575 0.9606 0.3287 0.049 Uiso 0.491(3) 1 calc PR D 11
C51B C 0.4075(4) 0.8537(5) 0.2728(2) 0.0317(14) Uani 0.491(3) 1 d PD D 11
H51C H 0.3854 0.7827 0.2565 0.038 Uiso 0.491(3) 1 calc PR D 11
H51D H 0.4029 0.8920 0.2458 0.038 Uiso 0.491(3) 1 calc PR D 11
C52B C 0.5172(3) 0.8648(3) 0.30127(15) 0.0451(13) Uani 0.491(3) 1 d P D 11
H52D H 0.5400 0.9354 0.3166 0.068 Uiso 0.491(3) 1 calc PR D 11
H52E H 0.5603 0.8395 0.2777 0.068 Uiso 0.491(3) 1 calc PR D 11
H52F H 0.5221 0.8268 0.3279 0.068 Uiso 0.491(3) 1 calc PR D 11
C50D C 0.33397(13) 0.89184(14) 0.30890(7) 0.0410(6) Uani 0.51 1 d P D 12
H50G H 0.3157 0.8642 0.3370 0.049 Uiso 0.509(3) 1 calc PR D 12
H50H H 0.3596 0.9631 0.3230 0.049 Uiso 0.509(3) 1 calc PR D 12
C51D C 0.4226(5) 0.8391(6) 0.2927(2) 0.0502(18) Uani 0.509(3) 1 d P D 12
H51G H 0.4340 0.8559 0.2607 0.060 Uiso 0.509(3) 1 calc PR D 12
H51H H 0.4853 0.8639 0.3189 0.060 Uiso 0.509(3) 1 calc PR D 12
C52D C 0.4037(4) 0.7290(3) 0.28512(17) 0.0670(16) Uani 0.509(3) 1 d P D 12
H52J H 0.4003 0.7115 0.3176 0.101 Uiso 0.509(3) 1 calc PR D 12
H52K H 0.4592 0.6982 0.2717 0.101 Uiso 0.509(3) 1 calc PR D 12
H52L H 0.3390 0.7045 0.2611 0.101 Uiso 0.509(3) 1 calc PR D 12
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
C10A N1A C8A 128.28(17) . . ?
C10A N1A H1NA 116.4(12) . . ?
C8A N1A H1NA 115.3(12) . . ?
C9A N2A C1A 108.83(14) . . ?
C9A N2A H2NA 125.0(12) . . ?
C1A N2A H2NA 125.5(13) . . ?
C25A N3A C17A 108.98(14) . . ?
C25A N3A H3NA 123.8(12) . . ?
C17A N3A H3NA 127.2(12) . . ?
C26C N4A C24A 129.8(3) . . ?
C26C N4A C26A 26.2(3) . . ?
C24A N4A C26A 124.0(4) . . ?
C26C N4A H4NA 110.5(12) . . ?
C24A N4A H4NA 117.9(11) . . ?
C26A N4A H4NA 116.6(12) . . ?
C2A C1A N2A 109.55(14) . . ?
C2A C1A C14A 130.91(15) . . ?
N2A C1A C14A 119.53(14) . . ?
C1A C2A C4A 106.54(14) . . ?
C1A C2A C3A 128.19(15) . . ?
C4A C2A C3A 125.25(14) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C5A C4A C9A 119.01(16) . . ?
C5A C4A C2A 133.65(16) . . ?
C9A C4A C2A 107.33(14) . . ?
C6A C5A C4A 118.49(17) . . ?
C6A C5A H5A 120.8 . . ?
C4A C5A H5A 120.8 . . ?
C5A C6A C7A 122.27(17) . . ?
C5A C6A H6A 118.9 . . ?
C7A C6A H6A 118.9 . . ?
C8A C7A C6A 120.59(17) . . ?
C8A C7A H7A 119.7 . . ?
C6A C7A H7A 119.7 . . ?
C7A C8A C9A 117.20(16) . . ?
C7A C8A N1A 124.97(16) . . ?
C9A C8A N1A 117.78(15) . . ?
N2A C9A C8A 129.82(15) . . ?
N2A C9A C4A 107.73(15) . . ?
C8A C9A C4A 122.44(15) . . ?
O1A C10A N1A 123.46(18) . . ?
O1A C10A C11A 122.04(17) . . ?
N1A C10A C11A 114.46(17) . . ?
C10A C11A C12A 111.29(16) . . ?
C10A C11A H11A 109.4 . . ?
C12A C11A H11A 109.4 . . ?
C10A C11A H11B 109.4 . . ?
C12A C11A H11B 109.4 . . ?
H11A C11A H11B 108.0 . . ?
C11A C12A C13A 112.42(18) . . ?
C11A C12A H12A 109.1 . . ?
C13A C12A H12A 109.1 . . ?
C11A C12A H12B 109.1 . . ?
C13A C12A H12B 109.1 . . ?
H12A C12A H12B 107.9 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C17A C14A C1A 112.58(13) . . ?
C17A C14A C15A 112.17(12) . . ?
C1A C14A C15A 111.38(13) . . ?
C17A C14A H14A 106.8 . . ?
C1A C14A H14A 106.8 . . ?
C15A C14A H14A 106.8 . . ?
C16A C15A C14A 112.63(13) . . ?
C16A C15A H15A 109.1 . . ?
C14A C15A H15A 109.1 . . ?
C16A C15A H15B 109.1 . . ?
C14A C15A H15B 109.1 . . ?
H15A C15A H15B 107.8 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A N3A 109.41(14) . . ?
C18A C17A C14A 129.82(14) . . ?
N3A C17A C14A 120.77(14) . . ?
C17A C18A C20A 107.15(14) . . ?
C17A C18A C19A 126.55(15) . . ?
C20A C18A C19A 126.26(14) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A C25A 118.61(15) . . ?
C21A C20A C18A 134.53(15) . . ?
C25A C20A C18A 106.86(14) . . ?
C22A C21A C20A 118.50(16) . . ?
C22A C21A H21A 120.7 . . ?
C20A C21A H21A 120.7 . . ?
C21A C22A C23A 122.40(16) . . ?
C21A C22A H22A 118.8 . . ?
C23A C22A H22A 118.8 . . ?
C24A C23A C22A 120.98(16) . . ?
C24A C23A H23A 119.5 . . ?
C22A C23A H23A 119.5 . . ?
C23A C24A C25A 116.71(15) . . ?
C23A C24A N4A 124.81(16) . . ?
C25A C24A N4A 118.48(15) . . ?
N3A C25A C24A 129.61(15) . . ?
N3A C25A C20A 107.60(14) . . ?
C24A C25A C20A 122.78(15) . . ?
O2A C26A N4A 126.9(6) . . ?
O2A C26A C27A 122.6(9) . . ?
N4A C26A C27A 110.2(8) . . ?
C28A C27A C26A 109.0(6) . . ?
C28A C27A H27A 109.9 . . ?
C26A C27A H27A 109.9 . . ?
C28A C27A H27B 109.9 . . ?
C26A C27A H27B 109.9 . . ?
H27A C27A H27B 108.3 . . ?
C27A C28A C29A 114.7(6) . . ?
C27A C28A H28A 108.6 . . ?
C29A C28A H28A 108.6 . . ?
C27A C28A H28B 108.6 . . ?
C29A C28A H28B 108.6 . . ?
H28A C28A H28B 107.6 . . ?
O2C C26C N4A 121.1(6) . . ?
O2C C26C C27C 119.8(9) . . ?
N4A C26C C27C 118.5(8) . . ?
C28C C27C C26C 117.8(8) . . ?
C28C C27C H27E 107.9 . . ?
C26C C27C H27E 107.9 . . ?
C28C C27C H27F 107.9 . . ?
C26C C27C H27F 107.9 . . ?
H27E C27C H27F 107.2 . . ?
C27C C28C C29C 114.6(7) . . ?
C27C C28C H28E 108.6 . . ?
C29C C28C H28E 108.6 . . ?
C27C C28C H28F 108.6 . . ?
C29C C28C H28F 108.6 . . ?
H28E C28C H28F 107.6 . . ?
C28C C29C H29G 109.5 . . ?
C28C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C28C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
O3A C30A O4A 124.22(16) . . ?
O3A C30A C31A 118.67(16) . . ?
O4A C30A C31A 117.09(15) . . ?
C32A C31A C36A 118.54(16) . . ?
C32A C31A C30A 121.07(15) . . ?
C36A C31A C30A 120.35(16) . . ?
C33A C32A C31A 121.15(16) . . ?
C33A C32A H32A 119.4 . . ?
C31A C32A H32A 119.4 . . ?
C34A C33A C32A 119.57(17) . . ?
C34A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C35A C34A C33A 120.08(18) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.07(18) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C31A 120.59(18) . . ?
C35A C36A H36A 119.7 . . ?
C31A C36A H36A 119.7 . . ?
C49A N5A C41A 105.37(14) . . ?
C49A N5A C37A 111.88(15) . . ?
C41A N5A C37A 111.11(14) . . ?
C49A N5A C45A 111.26(14) . . ?
C41A N5A C45A 110.90(14) . . ?
C37A N5A C45A 106.41(13) . . ?
N5A C37A C38A 115.39(15) . . ?
N5A C37A H37A 108.4 . . ?
C38A C37A H37A 108.4 . . ?
N5A C37A H37B 108.4 . . ?
C38A C37A H37B 108.4 . . ?
H37A C37A H37B 107.5 . . ?
C37A C38A C39A 110.90(16) . . ?
C37A C38A H38A 109.5 . . ?
C39A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C39A C38A H38B 109.5 . . ?
H38A C38A H38B 108.0 . . ?
C40A C39A C38A 112.18(18) . . ?
C40A C39A H39A 109.2 . . ?
C38A C39A H39A 109.2 . . ?
C40A C39A H39B 109.2 . . ?
C38A C39A H39B 109.2 . . ?
H39A C39A H39B 107.9 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N5A C41A C42A 115.59(16) . . ?
N5A C41A H41A 108.4 . . ?
C42A C41A H41A 108.4 . . ?
N5A C41A H41B 108.4 . . ?
C42A C41A H41B 108.4 . . ?
H41A C41A H41B 107.4 . . ?
C43A C42A C41A 112.6(2) . . ?
C43A C42A H42A 109.1 . . ?
C41A C42A H42A 109.1 . . ?
C43A C42A H42B 109.1 . . ?
C41A C42A H42B 109.1 . . ?
H42A C42A H42B 107.8 . . ?
C44A C43A C42A 113.2(3) . . ?
C44A C43A H43A 108.9 . . ?
C42A C43A H43A 108.9 . . ?
C44A C43A H43B 108.9 . . ?
C42A C43A H43B 108.9 . . ?
H43A C43A H43B 107.7 . . ?
C43C C42C H42E 111.6 . . ?
C43C C42C H42F 111.6 . . ?
H42E C42C H42F 109.4 . . ?
C44C C43C C42C 109.1(10) . . ?
C44C C43C H43E 109.9 . . ?
C42C C43C H43E 109.9 . . ?
C44C C43C H43F 109.9 . . ?
C42C C43C H43F 109.9 . . ?
H43E C43C H43F 108.3 . . ?
C46A C45A N5A 119.9(5) . . ?
C46A C45A H45A 107.3 . . ?
N5A C45A H45A 107.3 . . ?
C46A C45A H45B 107.3 . . ?
N5A C45A H45B 107.3 . . ?
H45A C45A H45B 106.9 . . ?
C45A C46A C47A 116.0(11) . . ?
C45A C46A H46A 108.3 . . ?
C47A C46A H46A 108.3 . . ?
C45A C46A H46B 108.3 . . ?
C47A C46A H46B 108.3 . . ?
H46A C46A H46B 107.4 . . ?
C48A C47A C46A 115.4(13) . . ?
C48A C47A H47A 108.4 . . ?
C46A C47A H47A 108.4 . . ?
C48A C47A H47B 108.4 . . ?
C46A C47A H47B 108.4 . . ?
H47A C47A H47B 107.5 . . ?
C47C C46C H46E 110.1 . . ?
C47C C46C H46F 110.1 . . ?
H46E C46C H46F 108.4 . . ?
C48C C47C C46C 113.0(5) . . ?
C48C C47C H47E 109.0 . . ?
C46C C47C H47E 109.0 . . ?
C48C C47C H47F 109.0 . . ?
C46C C47C H47F 109.0 . . ?
H47E C47C H47F 107.8 . . ?
C50A C49A N5A 115.81(16) . . ?
C50A C49A H49A 108.3 . . ?
N5A C49A H49A 108.3 . . ?
C50A C49A H49B 108.3 . . ?
N5A C49A H49B 108.3 . . ?
H49A C49A H49B 107.4 . . ?
C49A C50A C51A 109.96(19) . . ?
C49A C50A H50A 109.7 . . ?
C51A C50A H50A 109.7 . . ?
C49A C50A H50B 109.7 . . ?
C51A C50A H50B 109.7 . . ?
H50A C50A H50B 108.2 . . ?
C52A C51A C50A 111.75(19) . . ?
C52A C51A H51A 109.3 . . ?
C50A C51A H51A 109.3 . . ?
C52A C51A H51B 109.3 . . ?
C50A C51A H51B 109.3 . . ?
H51A C51A H51B 107.9 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C10B N1B C8B 127.71(17) . . ?
C10B N1B H1NB 116.2(11) . . ?
C8B N1B H1NB 115.9(11) . . ?
C9B N2B C1B 108.93(13) . . ?
C9B N2B H2NB 124.9(11) . . ?
C1B N2B H2NB 126.0(11) . . ?
C25B N3B C17B 108.17(13) . . ?
C25B N3B H3NB 123.4(11) . . ?
C17B N3B H3NB 128.2(11) . . ?
C26B N4B C24B 127.54(16) . . ?
C26B N4B H4NB 115.4(11) . . ?
C24B N4B H4NB 117.0(11) . . ?
C2B C1B N2B 109.66(14) . . ?
C2B C1B C14B 130.49(14) . . ?
N2B C1B C14B 119.82(13) . . ?
C1B C2B C4B 106.29(14) . . ?
C1B C2B C3B 128.37(15) . . ?
C4B C2B C3B 125.33(14) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C9B C4B C5B 119.21(15) . . ?
C9B C4B C2B 107.51(13) . . ?
C5B C4B C2B 133.23(16) . . ?
C6B C5B C4B 118.02(16) . . ?
C6B C5B H5B 121.0 . . ?
C4B C5B H5B 121.0 . . ?
C5B C6B C7B 122.39(16) . . ?
C5B C6B H6B 118.8 . . ?
C7B C6B H6B 118.8 . . ?
C8B C7B C6B 121.12(17) . . ?
C8B C7B H7B 119.4 . . ?
C6B C7B H7B 119.4 . . ?
C7B C8B C9B 116.70(16) . . ?
C7B C8B N1B 124.88(16) . . ?
C9B C8B N1B 118.39(15) . . ?
N2B C9B C4B 107.59(14) . . ?
N2B C9B C8B 129.90(15) . . ?
C4B C9B C8B 122.50(15) . . ?
O1B C10B N1B 123.98(19) . . ?
O1B C10B C11B 121.8(7) . . ?
N1B C10B C11B 113.8(7) . . ?
O1B C10B C11D 119.8(5) . . ?
N1B C10B C11D 115.8(5) . . ?
C11B C10B C11D 13.2(9) . . ?
C10B C11B C12B 102.5(8) . . ?
C10B C11B H11C 111.3 . . ?
C12B C11B H11C 111.3 . . ?
C10B C11B H11D 111.3 . . ?
C12B C11B H11D 111.3 . . ?
H11C C11B H11D 109.2 . . ?
C11B C12B C13B 107.0(8) . . ?
C11B C12B H12C 110.3 . . ?
C13B C12B H12C 110.3 . . ?
C11B C12B H12D 110.3 . . ?
C13B C12B H12D 110.3 . . ?
H12C C12B H12D 108.6 . . ?
C10B C11D C12D 120.0(7) . . ?
C10B C11D H11G 107.3 . . ?
C12D C11D H11G 107.3 . . ?
C10B C11D H11H 107.3 . . ?
C12D C11D H11H 107.3 . . ?
H11G C11D H11H 106.9 . . ?
C11D C12D C13D 111.8(9) . . ?
C11D C12D H12G 109.3 . . ?
C13D C12D H12G 109.3 . . ?
C11D C12D H12H 109.3 . . ?
C13D C12D H12H 109.3 . . ?
H12G C12D H12H 107.9 . . ?
C17B C14B C1B 112.39(13) . . ?
C17B C14B C15B 112.82(12) . . ?
C1B C14B C15B 111.49(13) . . ?
C17B C14B H14B 106.5 . . ?
C1B C14B H14B 106.5 . . ?
C15B C14B H14B 106.5 . . ?
C16B C15B C14B 112.03(13) . . ?
C16B C15B H15C 109.2 . . ?
C14B C15B H15C 109.2 . . ?
C16B C15B H15D 109.2 . . ?
C14B C15B H15D 109.2 . . ?
H15C C15B H15D 107.9 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B N3B 109.57(14) . . ?
C18B C17B C14B 128.73(14) . . ?
N3B C17B C14B 121.69(14) . . ?
C17B C18B C20B 107.20(13) . . ?
C17B C18B C19B 126.84(14) . . ?
C20B C18B C19B 125.94(14) . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B C25B 119.52(14) . . ?
C21B C20B C18B 133.68(15) . . ?
C25B C20B C18B 106.79(13) . . ?
C22B C21B C20B 118.29(16) . . ?
C22B C21B H21B 120.9 . . ?
C20B C21B H21B 120.9 . . ?
C21B C22B C23B 121.94(16) . . ?
C21B C22B H22B 119.0 . . ?
C23B C22B H22B 119.0 . . ?
C24B C23B C22B 121.39(15) . . ?
C24B C23B H23B 119.3 . . ?
C22B C23B H23B 119.3 . . ?
C23B C24B N4B 124.26(15) . . ?
C23B C24B C25B 116.75(15) . . ?
N4B C24B C25B 118.94(14) . . ?
N3B C25B C20B 108.27(13) . . ?
N3B C25B C24B 129.61(14) . . ?
C20B C25B C24B 122.11(14) . . ?
O2B C26B N4B 123.08(17) . . ?
O2B C26B C27B 121.63(16) . . ?
N4B C26B C27B 115.18(16) . . ?
C26B C27B C28B 110.13(15) . . ?
C26B C27B H27C 109.6 . . ?
C28B C27B H27C 109.6 . . ?
C26B C27B H27D 109.6 . . ?
C28B C27B H27D 109.6 . . ?
H27C C27B H27D 108.1 . . ?
C29B C28B C27B 113.34(16) . . ?
C29B C28B H28C 108.9 . . ?
C27B C28B H28C 108.9 . . ?
C29B C28B H28D 108.9 . . ?
C27B C28B H28D 108.9 . . ?
H28C C28B H28D 107.7 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O4B C30B O3B 124.28(16) . . ?
O4B C30B C31B 118.72(15) . . ?
O3B C30B C31B 116.97(16) . . ?
C36B C31B C32B 118.77(16) . . ?
C36B C31B C30B 120.48(15) . . ?
C32B C31B C30B 120.70(15) . . ?
C31B C32B C33B 120.40(17) . . ?
C31B C32B H32B 119.8 . . ?
C33B C32B H32B 119.8 . . ?
C34B C33B C32B 119.64(17) . . ?
C34B C33B H33B 120.2 . . ?
C32B C33B H33B 120.2 . . ?
C35B C34B C33B 120.67(18) . . ?
C35B C34B H34B 119.7 . . ?
C33B C34B H34B 119.7 . . ?
C34B C35B C36B 119.60(18) . . ?
C34B C35B H35B 120.2 . . ?
C36B C35B H35B 120.2 . . ?
C35B C36B C31B 120.92(17) . . ?
C35B C36B H36B 119.5 . . ?
C31B C36B H36B 119.5 . . ?
C37B N5B C41B 110.66(13) . . ?
C37B N5B C45B 106.72(12) . . ?
C41B N5B C45B 111.63(12) . . ?
C37B N5B C49B 111.39(12) . . ?
C41B N5B C49B 105.52(12) . . ?
C45B N5B C49B 111.00(12) . . ?
N5B C37B C38B 116.16(13) . . ?
N5B C37B H37C 108.2 . . ?
C38B C37B H37C 108.2 . . ?
N5B C37B H37D 108.2 . . ?
C38B C37B H37D 108.2 . . ?
H37C C37B H37D 107.4 . . ?
C37B C38B C39B 111.01(15) . . ?
C37B C38B H38C 109.4 . . ?
C39B C38B H38C 109.4 . . ?
C37B C38B H38D 109.4 . . ?
C39B C38B H38D 109.4 . . ?
H38C C38B H38D 108.0 . . ?
C40B C39B C38B 112.63(18) . . ?
C40B C39B H39C 109.1 . . ?
C38B C39B H39C 109.1 . . ?
C40B C39B H39D 109.1 . . ?
C38B C39B H39D 109.1 . . ?
H39C C39B H39D 107.8 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42B C41B N5B 116.84(14) . . ?
C42B C41B H41C 108.1 . . ?
N5B C41B H41C 108.1 . . ?
C42B C41B H41D 108.1 . . ?
N5B C41B H41D 108.1 . . ?
H41C C41B H41D 107.3 . . ?
C41B C42B C43B 110.42(15) . . ?
C41B C42B H42C 109.6 . . ?
C43B C42B H42C 109.6 . . ?
C41B C42B H42D 109.6 . . ?
C43B C42B H42D 109.6 . . ?
H42C C42B H42D 108.1 . . ?
C44B C43B C42B 113.99(17) . . ?
C44B C43B H43C 108.8 . . ?
C42B C43B H43C 108.8 . . ?
C44B C43B H43D 108.8 . . ?
C42B C43B H43D 108.8 . . ?
H43C C43B H43D 107.6 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C46B C45B N5B 116.0(3) . . ?
C46B C45B H45C 108.3 . . ?
N5B C45B H45C 108.3 . . ?
C46B C45B H45D 108.3 . . ?
N5B C45B H45D 108.3 . . ?
H45C C45B H45D 107.4 . . ?
C47B C46B C45B 110.2(6) . . ?
C47B C46B H46C 109.6 . . ?
C45B C46B H46C 109.6 . . ?
C47B C46B H46D 109.6 . . ?
C45B C46B H46D 109.6 . . ?
H46C C46B H46D 108.1 . . ?
C46B C47B C48B 112.0(7) . . ?
C46B C47B H47C 109.2 . . ?
C48B C47B H47C 109.2 . . ?
C46B C47B H47D 109.2 . . ?
C48B C47B H47D 109.2 . . ?
H47C C47B H47D 107.9 . . ?
C47D C46D H46G 108.9 . . ?
C47D C46D H46H 108.9 . . ?
H46G C46D H46H 107.7 . . ?
C48D C47D C46D 111.7(13) . . ?
C48D C47D H47G 109.3 . . ?
C46D C47D H47G 109.3 . . ?
C48D C47D H47H 109.3 . . ?
C46D C47D H47H 109.3 . . ?
H47G C47D H47H 107.9 . . ?
C50B C49B N5B 116.70(14) . . ?
C50B C49B H49C 108.1 . . ?
N5B C49B H49C 108.1 . . ?
C50B C49B H49D 108.1 . . ?
N5B C49B H49D 108.1 . . ?
H49C C49B H49D 107.3 . . ?
C49B C50B C51B 100.1(2) . . ?
C49B C50B H50C 111.8 . . ?
C51B C50B H50C 111.8 . . ?
C49B C50B H50D 111.8 . . ?
C51B C50B H50D 111.8 . . ?
H50C C50B H50D 109.5 . . ?
C52B C51B C50B 111.9(4) . . ?
C52B C51B H51C 109.2 . . ?
C50B C51B H51C 109.2 . . ?
C52B C51B H51D 109.2 . . ?
C50B C51B H51D 109.2 . . ?
H51C C51B H51D 107.9 . . ?
C52D C51D H51G 109.1 . . ?
C52D C51D H51H 109.1 . . ?
H51G C51D H51H 107.8 . . ?
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
O1A C10A 1.224(2) . ?
N1A C10A 1.353(2) . ?
N1A C8A 1.415(2) . ?
N1A H1NA 0.89(2) . ?
N2A C9A 1.368(2) . ?
N2A C1A 1.386(2) . ?
N2A H2NA 0.861(18) . ?
N3A C25A 1.370(2) . ?
N3A C17A 1.384(2) . ?
N3A H3NA 0.838(17) . ?
N4A C26C 1.334(7) . ?
N4A C24A 1.411(2) . ?
N4A C26A 1.425(8) . ?
N4A H4NA 0.895(18) . ?
C1A C2A 1.369(2) . ?
C1A C14A 1.502(2) . ?
C2A C4A 1.431(2) . ?
C2A C3A 1.503(2) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A C5A 1.399(2) . ?
C4A C9A 1.407(2) . ?
C5A C6A 1.369(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.402(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.381(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.399(2) . ?
C10A C11A 1.510(3) . ?
C11A C12A 1.521(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.530(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C17A 1.497(2) . ?
C14A C15A 1.541(2) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.513(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.362(2) . ?
C18A C20A 1.430(2) . ?
C18A C19A 1.504(2) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.408(2) . ?
C20A C25A 1.411(2) . ?
C21A C22A 1.371(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.396(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.388(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.404(2) . ?
C26A O2A 1.203(8) . ?
C26A C27A 1.496(6) . ?
C27A C28A 1.457(6) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.524(6) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C26C O2C 1.221(8) . ?
C26C C27C 1.501(6) . ?
C27C C28C 1.460(7) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C28C C29C 1.524(7) . ?
C28C H28E 0.9900 . ?
C28C H28F 0.9900 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
O3A C30A 1.2512(19) . ?
O4A C30A 1.261(2) . ?
C30A C31A 1.500(2) . ?
C31A C32A 1.382(2) . ?
C31A C36A 1.384(2) . ?
C32A C33A 1.381(2) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.377(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.375(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.382(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N5A C49A 1.509(2) . ?
N5A C41A 1.515(2) . ?
N5A C37A 1.516(2) . ?
N5A C45A 1.520(2) . ?
C37A C38A 1.523(2) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.526(3) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.496(3) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A C42A 1.553(3) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A C43A 1.527(4) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.520(4) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C42C C43C 1.59(2) . ?
C42C H42E 0.9900 . ?
C42C H42F 0.9900 . ?
C43C C44C 1.523(10) . ?
C43C H43E 0.9900 . ?
C43C H43F 0.9900 . ?
C44C H44G 0.9800 . ?
C44C H44H 0.9800 . ?
C44C H44I 0.9800 . ?
C45A C46A 1.464(12) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.47(2) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A C48A 1.46(2) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C46C C47C 1.538(11) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C47C C48C 1.510(9) . ?
C47C H47E 0.9900 . ?
C47C H47F 0.9900 . ?
C48C H48G 0.9800 . ?
C48C H48H 0.9800 . ?
C48C H48I 0.9800 . ?
C49A C50A 1.499(3) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A C51A 1.545(3) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.504(3) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
O1B C10B 1.228(2) . ?
O2B C26B 1.225(2) . ?
N1B C10B 1.358(2) . ?
N1B C8B 1.417(2) . ?
N1B H1NB 0.917(19) . ?
N2B C9B 1.3767(19) . ?
N2B C1B 1.379(2) . ?
N2B H2NB 0.916(17) . ?
N3B C25B 1.3771(19) . ?
N3B C17B 1.3871(19) . ?
N3B H3NB 0.905(17) . ?
N4B C26B 1.355(2) . ?
N4B C24B 1.406(2) . ?
N4B H4NB 0.862(17) . ?
C1B C2B 1.374(2) . ?
C1B C14B 1.507(2) . ?
C2B C4B 1.435(2) . ?
C2B C3B 1.495(2) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B C9B 1.401(2) . ?
C4B C5B 1.406(2) . ?
C5B C6B 1.377(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.389(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.386(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.406(2) . ?
C10B C11B 1.510(6) . ?
C10B C11D 1.519(6) . ?
C11B C12B 1.515(7) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.530(12) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C11D C12D 1.524(6) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D C13D 1.525(10) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C14B C17B 1.500(2) . ?
C14B C15B 1.534(2) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.524(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.365(2) . ?
C18B C20B 1.429(2) . ?
C18B C19B 1.499(2) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.403(2) . ?
C20B C25B 1.403(2) . ?
C21B C22B 1.372(2) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.396(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.384(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.407(2) . ?
C26B C27B 1.495(2) . ?
C27B C28B 1.529(2) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.514(3) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
O3B C30B 1.2604(19) . ?
O4B C30B 1.2537(19) . ?
C30B C31B 1.504(2) . ?
C31B C36B 1.386(2) . ?
C31B C32B 1.389(2) . ?
C32B C33B 1.390(2) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.376(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.375(3) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.382(2) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
N5B C37B 1.514(2) . ?
N5B C41B 1.517(2) . ?
N5B C45B 1.518(2) . ?
N5B C49B 1.520(2) . ?
C37B C38B 1.519(2) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.529(3) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.504(3) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B C42B 1.508(2) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C43B 1.515(2) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.515(3) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B C46B 1.517(6) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.468(14) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B C48B 1.506(10) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C46D C47D 1.61(2) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C47D C48D 1.511(19) . ?
C47D H47G 0.9900 . ?
C47D H47H 0.9900 . ?
C48D H48J 0.9800 . ?
C48D H48K 0.9800 . ?
C48D H48L 0.9800 . ?
C49B C50B 1.513(2) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.573(6) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.517(7) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C51D C52D 1.487(9) . ?
C51D H51G 0.9900 . ?
C51D H51H 0.9900 . ?
C52D H52J 0.9800 . ?
C52D H52K 0.9800 . ?
C52D H52L 0.9800 . ?
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
N1A H1NA O3A 0.89(2) 2.02(2) 2.907(2) 171.1(18) .
N2A H2NA O3A 0.861(18) 1.965(19) 2.8005(19) 163.2(17) .
N3A H3NA O4A 0.838(17) 1.940(17) 2.7569(18) 164.3(16) .
N4A H4NA O4A 0.895(18) 1.977(18) 2.865(2) 171.6(17) .
N1B H1NB O3B 0.917(19) 1.954(19) 2.868(2) 173.6(17) .
N2B H2NB O3B 0.916(17) 1.833(18) 2.7229(18) 163.3(16) .
N3B H3NB O4B 0.905(17) 1.939(17) 2.8172(18) 163.1(15) .
N4B H4NB O4B 0.862(17) 2.044(17) 2.8965(19) 169.8(16) .
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
C9A N2A C1A C2A -1.8(2) . . . . ?
C9A N2A C1A C14A 177.48(15) . . . . ?
N2A C1A C2A C4A 1.20(19) . . . . ?
C14A C1A C2A C4A -177.95(17) . . . . ?
N2A C1A C2A C3A 179.46(16) . . . . ?
C14A C1A C2A C3A 0.3(3) . . . . ?
C1A C2A C4A C5A 178.35(19) . . . . ?
C3A C2A C4A C5A 0.0(3) . . . . ?
C1A C2A C4A C9A -0.2(2) . . . . ?
C3A C2A C4A C9A -178.54(16) . . . . ?
C9A C4A C5A C6A 0.7(3) . . . . ?
C2A C4A C5A C6A -177.72(19) . . . . ?
C4A C5A C6A C7A -0.4(3) . . . . ?
C5A C6A C7A C8A -0.1(3) . . . . ?
C6A C7A C8A C9A 0.3(3) . . . . ?
C6A C7A C8A N1A 177.57(18) . . . . ?
C10A N1A C8A C7A 16.3(3) . . . . ?
C10A N1A C8A C9A -166.47(18) . . . . ?
C1A N2A C9A C8A -177.50(18) . . . . ?
C1A N2A C9A C4A 1.6(2) . . . . ?
C7A C8A C9A N2A 178.95(18) . . . . ?
N1A C8A C9A N2A 1.5(3) . . . . ?
C7A C8A C9A C4A 0.0(3) . . . . ?
N1A C8A C9A C4A -177.48(17) . . . . ?
C5A C4A C9A N2A -179.67(16) . . . . ?
C2A C4A C9A N2A -0.9(2) . . . . ?
C5A C4A C9A C8A -0.5(3) . . . . ?
C2A C4A C9A C8A 178.33(16) . . . . ?
C8A N1A C10A O1A 3.5(3) . . . . ?
C8A N1A C10A C11A -174.42(17) . . . . ?
O1A C10A C11A C12A -90.2(2) . . . . ?
N1A C10A C11A C12A 87.8(2) . . . . ?
C10A C11A C12A C13A 175.94(17) . . . . ?
C2A C1A C14A C17A -104.1(2) . . . . ?
N2A C1A C14A C17A 76.80(18) . . . . ?
C2A C1A C14A C15A 128.87(19) . . . . ?
N2A C1A C14A C15A -50.2(2) . . . . ?
C17A C14A C15A C16A 173.35(14) . . . . ?
C1A C14A C15A C16A -59.43(18) . . . . ?
C25A N3A C17A C18A 0.32(17) . . . . ?
C25A N3A C17A C14A -178.81(13) . . . . ?
C1A C14A C17A C18A 98.23(19) . . . . ?
C15A C14A C17A C18A -135.19(17) . . . . ?
C1A C14A C17A N3A -82.84(17) . . . . ?
C15A C14A C17A N3A 43.74(19) . . . . ?
N3A C17A C18A C20A -0.44(17) . . . . ?
C14A C17A C18A C20A 178.59(15) . . . . ?
N3A C17A C18A C19A -178.32(14) . . . . ?
C14A C17A C18A C19A 0.7(3) . . . . ?
C17A C18A C20A C21A -179.79(17) . . . . ?
C19A C18A C20A C21A -1.9(3) . . . . ?
C17A C18A C20A C25A 0.39(17) . . . . ?
C19A C18A C20A C25A 178.29(14) . . . . ?
C25A C20A C21A C22A -0.6(2) . . . . ?
C18A C20A C21A C22A 179.58(17) . . . . ?
C20A C21A C22A C23A -0.2(2) . . . . ?
C21A C22A C23A C24A 0.7(3) . . . . ?
C22A C23A C24A C25A -0.5(2) . . . . ?
C22A C23A C24A N4A -179.80(15) . . . . ?
C26C N4A C24A C23A -27.2(6) . . . . ?
C26A N4A C24A C23A 4.9(5) . . . . ?
C26C N4A C24A C25A 153.5(6) . . . . ?
C26A N4A C24A C25A -174.4(4) . . . . ?
C17A N3A C25A C24A 178.91(15) . . . . ?
C17A N3A C25A C20A -0.06(17) . . . . ?
C23A C24A C25A N3A -179.16(15) . . . . ?
N4A C24A C25A N3A 0.2(3) . . . . ?
C23A C24A C25A C20A -0.3(2) . . . . ?
N4A C24A C25A C20A 179.04(14) . . . . ?
C21A C20A C25A N3A 179.95(14) . . . . ?
C18A C20A C25A N3A -0.20(17) . . . . ?
C21A C20A C25A C24A 0.9(2) . . . . ?
C18A C20A C25A C24A -179.26(14) . . . . ?
C26C N4A C26A O2A 104.8(15) . . . . ?
C24A N4A C26A O2A -7.5(8) . . . . ?
C26C N4A C26A C27A -68.9(13) . . . . ?
C24A N4A C26A C27A 178.9(5) . . . . ?
O2A C26A C27A C28A 57.7(14) . . . . ?
N4A C26A C27A C28A -128.3(10) . . . . ?
C26A C27A C28A C29A -171.6(12) . . . . ?
C24A N4A C26C O2C 5.5(9) . . . . ?
C26A N4A C26C O2C -81.9(13) . . . . ?
C24A N4A C26C C27C 176.8(4) . . . . ?
C26A N4A C26C C27C 89.4(14) . . . . ?
O2C C26C C27C C28C 74.3(13) . . . . ?
N4A C26C C27C C28C -97.2(13) . . . . ?
C26C C27C C28C C29C -172.7(14) . . . . ?
O3A C30A C31A C32A 173.88(16) . . . . ?
O4A C30A C31A C32A -7.3(2) . . . . ?
O3A C30A C31A C36A -8.6(3) . . . . ?
O4A C30A C31A C36A 170.19(16) . . . . ?
C36A C31A C32A C33A 0.1(2) . . . . ?
C30A C31A C32A C33A 177.72(15) . . . . ?
C31A C32A C33A C34A -0.6(3) . . . . ?
C32A C33A C34A C35A 0.5(3) . . . . ?
C33A C34A C35A C36A 0.0(3) . . . . ?
C34A C35A C36A C31A -0.5(3) . . . . ?
C32A C31A C36A C35A 0.4(3) . . . . ?
C30A C31A C36A C35A -177.16(18) . . . . ?
C49A N5A C37A C38A -66.4(2) . . . . ?
C41A N5A C37A C38A 51.1(2) . . . . ?
C45A N5A C37A C38A 171.92(17) . . . . ?
N5A C37A C38A C39A 177.19(17) . . . . ?
C37A C38A C39A C40A 174.74(18) . . . . ?
C49A N5A C41A C42A -175.32(19) . . . . ?
C37A N5A C41A C42A 63.3(2) . . . . ?
C45A N5A C41A C42A -54.8(2) . . . . ?
N5A C41A C42A C43A -171.4(2) . . . . ?
C41A C42A C43A C44A 79.0(3) . . . . ?
C49A N5A C45A C46A 45.2(6) . . . . ?
C41A N5A C45A C46A -71.7(6) . . . . ?
C37A N5A C45A C46A 167.3(6) . . . . ?
N5A C45A C46A C47A -171.5(7) . . . . ?
C45A C46A C47A C48A -171.2(9) . . . . ?
C41A N5A C49A C50A -172.43(16) . . . . ?
C37A N5A C49A C50A -51.6(2) . . . . ?
C45A N5A C49A C50A 67.3(2) . . . . ?
N5A C49A C50A C51A -163.62(16) . . . . ?
C49A C50A C51A C52A 73.1(2) . . . . ?
C9B N2B C1B C2B -1.21(18) . . . . ?
C9B N2B C1B C14B 176.86(13) . . . . ?
N2B C1B C2B C4B 1.63(17) . . . . ?
C14B C1B C2B C4B -176.16(15) . . . . ?
N2B C1B C2B C3B -177.57(15) . . . . ?
C14B C1B C2B C3B 4.6(3) . . . . ?
C1B C2B C4B C9B -1.46(17) . . . . ?
C3B C2B C4B C9B 177.77(14) . . . . ?
C1B C2B C4B C5B 175.96(17) . . . . ?
C3B C2B C4B C5B -4.8(3) . . . . ?
C9B C4B C5B C6B -0.5(2) . . . . ?
C2B C4B C5B C6B -177.73(17) . . . . ?
C4B C5B C6B C7B -1.0(3) . . . . ?
C5B C6B C7B C8B 1.0(3) . . . . ?
C6B C7B C8B C9B 0.6(2) . . . . ?
C6B C7B C8B N1B 178.58(16) . . . . ?
C10B N1B C8B C7B 17.0(3) . . . . ?
C10B N1B C8B C9B -165.10(16) . . . . ?
C1B N2B C9B C4B 0.24(17) . . . . ?
C1B N2B C9B C8B -179.03(16) . . . . ?
C5B C4B C9B N2B -177.09(14) . . . . ?
C2B C4B C9B N2B 0.76(17) . . . . ?
C5B C4B C9B C8B 2.2(2) . . . . ?
C2B C4B C9B C8B -179.91(14) . . . . ?
C7B C8B C9B N2B 176.93(16) . . . . ?
N1B C8B C9B N2B -1.2(3) . . . . ?
C7B C8B C9B C4B -2.2(2) . . . . ?
N1B C8B C9B C4B 179.66(14) . . . . ?
C8B N1B C10B O1B -2.7(3) . . . . ?
C8B N1B C10B C11B 169.9(7) . . . . ?
C8B N1B C10B C11D -175.8(5) . . . . ?
O1B C10B C11B C12B -57.2(13) . . . . ?
N1B C10B C11B C12B 130.0(9) . . . . ?
C11D C10B C11B C12B 28(5) . . . . ?
C10B C11B C12B C13B 171.9(9) . . . . ?
O1B C10B C11D C12D -60.5(13) . . . . ?
N1B C10B C11D C12D 112.8(9) . . . . ?
C11B C10B C11D C12D -163(6) . . . . ?
C10B C11D C12D C13D -53.9(13) . . . . ?
C2B C1B C14B C17B -104.12(19) . . . . ?
N2B C1B C14B C17B 78.27(17) . . . . ?
C2B C1B C14B C15B 128.07(17) . . . . ?
N2B C1B C14B C15B -49.54(18) . . . . ?
C17B C14B C15B C16B 168.10(14) . . . . ?
C1B C14B C15B C16B -64.33(17) . . . . ?
C25B N3B C17B C18B -0.06(17) . . . . ?
C25B N3B C17B C14B 178.92(13) . . . . ?
C1B C14B C17B C18B 101.42(18) . . . . ?
C15B C14B C17B C18B -131.48(16) . . . . ?
C1B C14B C17B N3B -77.36(17) . . . . ?
C15B C14B C17B N3B 49.74(19) . . . . ?
N3B C17B C18B C20B 0.12(17) . . . . ?
C14B C17B C18B C20B -178.77(14) . . . . ?
N3B C17B C18B C19B -178.18(14) . . . . ?
C14B C17B C18B C19B 2.9(3) . . . . ?
C17B C18B C20B C21B 178.98(16) . . . . ?
C19B C18B C20B C21B -2.7(3) . . . . ?
C17B C18B C20B C25B -0.14(17) . . . . ?
C19B C18B C20B C25B 178.18(14) . . . . ?
C25B C20B C21B C22B 0.2(2) . . . . ?
C18B C20B C21B C22B -178.85(16) . . . . ?
C20B C21B C22B C23B 0.0(2) . . . . ?
C21B C22B C23B C24B -0.8(2) . . . . ?
C22B C23B C24B N4B -176.03(15) . . . . ?
C22B C23B C24B C25B 1.2(2) . . . . ?
C26B N4B C24B C23B -16.0(2) . . . . ?
C26B N4B C24B C25B 166.84(15) . . . . ?
C17B N3B C25B C20B -0.03(16) . . . . ?
C17B N3B C25B C24B -179.47(15) . . . . ?
C21B C20B C25B N3B -179.16(13) . . . . ?
C18B C20B C25B N3B 0.10(16) . . . . ?
C21B C20B C25B C24B 0.3(2) . . . . ?
C18B C20B C25B C24B 179.59(14) . . . . ?
C23B C24B C25B N3B 178.37(15) . . . . ?
N4B C24B C25B N3B -4.2(2) . . . . ?
C23B C24B C25B C20B -1.0(2) . . . . ?
N4B C24B C25B C20B 176.38(14) . . . . ?
C24B N4B C26B O2B -9.6(3) . . . . ?
C24B N4B C26B C27B 166.60(15) . . . . ?
O2B C26B C27B C28B 80.6(2) . . . . ?
N4B C26B C27B C28B -95.67(18) . . . . ?
C26B C27B C28B C29B 179.88(15) . . . . ?
O4B C30B C31B C36B 171.92(16) . . . . ?
O3B C30B C31B C36B -6.3(2) . . . . ?
O4B C30B C31B C32B -5.4(2) . . . . ?
O3B C30B C31B C32B 176.39(15) . . . . ?
C36B C31B C32B C33B -0.6(2) . . . . ?
C30B C31B C32B C33B 176.81(15) . . . . ?
C31B C32B C33B C34B 0.0(3) . . . . ?
C32B C33B C34B C35B 0.9(3) . . . . ?
C33B C34B C35B C36B -1.2(3) . . . . ?
C34B C35B C36B C31B 0.6(3) . . . . ?
C32B C31B C36B C35B 0.3(3) . . . . ?
C30B C31B C36B C35B -177.09(16) . . . . ?
C41B N5B C37B C38B 62.70(19) . . . . ?
C45B N5B C37B C38B -175.65(15) . . . . ?
C49B N5B C37B C38B -54.35(19) . . . . ?
N5B C37B C38B C39B 173.49(16) . . . . ?
C37B C38B C39B C40B -174.03(19) . . . . ?
C37B N5B C41B C42B 63.30(19) . . . . ?
C45B N5B C41B C42B -55.4(2) . . . . ?
C49B N5B C41B C42B -176.09(15) . . . . ?
N5B C41B C42B C43B 177.65(16) . . . . ?
C41B C42B C43B C44B -175.56(19) . . . . ?
C37B N5B C45B C46B -172.0(3) . . . . ?
C41B N5B C45B C46B -50.9(3) . . . . ?
C49B N5B C45B C46B 66.5(3) . . . . ?
N5B C45B C46B C47B 167.9(5) . . . . ?
C45B C46B C47B C48B 177.3(6) . . . . ?
C37B N5B C49B C50B -57.56(19) . . . . ?
C41B N5B C49B C50B -177.69(15) . . . . ?
C45B N5B C49B C50B 61.21(18) . . . . ?
N5B C49B C50B C51B 175.9(3) . . . . ?
C49B C50B C51B C52B 171.5(4) . . . . ?
