#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:26:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180139 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/36/7103610.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_7103610
loop_
_publ_author_name
'Salazar-Mendoza, Domingo'
'Guerrero-Alvarez, Jorge'
'Höpfl, Herbert'
_publ_section_title
;
 3-Pyridineboronic acid --> boroxine --> pentadecanuclear boron
 cage --> 3D molecular network: a sequence based on two levels of
 self-complementary self-assembly.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6543
_journal_page_last               6545
_journal_paper_doi               10.1039/b814918f
_journal_year                    2008
_chemical_formula_moiety         'C75 H60 B15 N15 O15,2(C2 H6 O),3.67(H2 O)'
_chemical_formula_sum            'C79 H79.33 B15 N15 O20.67'
_chemical_formula_weight         1731.72
_chemical_name_systematic
;

?

;
_chemical_temperature_decomposition 240
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   34.535(3)
_cell_length_b                   34.535(3)
_cell_length_c                   39.198(4)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.36
_cell_volume                     40486(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            110143
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.9556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square pyramidal'
_exptl_crystal_F_000             16176
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         12527
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.1210
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1273P)²+271.1705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2929
_refine_ls_wR_factor_ref         0.3087
_reflns_number_gt                9194
_reflns_number_total             12527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814918f.txt
_cod_data_source_block           5ppchm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '240
(dec)'. The value '240 (dec)' was changed to '240'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7103610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
B1A B 0.8686(3) 0.4847(3) 0.6920(2) 0.0515(19) Uani 1 1 d . . .
B2A B 0.9070(3) 0.4530(3) 0.65719(19) 0.0502(19) Uani 1 1 d . . .
B3A B 0.8362(3) 0.4457(3) 0.6386(2) 0.056(2) Uani 1 1 d . . .
O1A O 0.90515(13) 0.47770(13) 0.68544(10) 0.0440(10) Uani 1 1 d . . .
O2A O 0.87062(14) 0.43830(15) 0.63266(11) 0.0527(11) Uani 1 1 d . . .
O3A O 0.83379(14) 0.46775(16) 0.66637(12) 0.0592(12) Uani 1 1 d . . .
N1A N 0.85099(18) 0.44428(18) 0.78730(15) 0.0474(14) Uani 0.50 1 d P A 1
C2A' C 0.85099(18) 0.44428(18) 0.78730(15) 0.0474(14) Uani 0.50 1 d P A 2
N2A N 1.03216(18) 0.53733(18) 0.63640(12) 0.0403(13) Uani 0.50 1 d P B 1
C7A' C 1.03216(18) 0.53733(18) 0.63640(12) 0.0403(13) Uani 0.50 1 d P B 2
N3A N 0.7644(3) 0.3897(3) 0.5590(2) 0.112(3) Uani 1 1 d . . .
C1A C 0.8683(2) 0.4620(2) 0.75619(17) 0.0482(16) Uani 1 1 d . . .
H1A H 0.8990 0.4746 0.7535 0.058 Uiso 1 1 calc R A 1
C2A C 0.84466(19) 0.46313(19) 0.72830(16) 0.0542(16) Uani 0.50 1 d P A 1
N1A' N 0.84466(19) 0.46313(19) 0.72830(16) 0.0542(16) Uani 0.50 1 d P A 2
C3A C 0.7998(3) 0.4453(3) 0.7337(2) 0.087(3) Uani 1 1 d . . .
H3A H 0.7820 0.4452 0.7159 0.104 Uiso 1 1 calc R A 1
C4A C 0.7805(3) 0.4276(4) 0.7645(3) 0.110(4) Uani 1 1 d . A .
H4A H 0.7500 0.4162 0.7677 0.132 Uiso 1 1 calc R . .
C5A C 0.8062(3) 0.4270(3) 0.7906(2) 0.081(3) Uani 1 1 d . . .
H5A H 0.7927 0.4142 0.8113 0.098 Uiso 1 1 calc R A 1
C6A C 0.9916(2) 0.5132(2) 0.65165(15) 0.0425(15) Uani 1 1 d . . .
H6A H 0.9893 0.5200 0.6742 0.051 Uiso 1 1 calc R B 1
C7A C 0.95398(19) 0.47974(19) 0.63674(14) 0.0464(14) Uani 0.50 1 d P B 1
N2A' N 0.95398(19) 0.47974(19) 0.63674(14) 0.0464(14) Uani 0.50 1 d P B 2
C8A C 0.9592(3) 0.4693(3) 0.60394(17) 0.064(2) Uani 1 1 d . . .
H8A H 0.9351 0.4460 0.5927 0.077 Uiso 1 1 calc R B 1
C9A C 0.9993(3) 0.4925(3) 0.58739(19) 0.079(2) Uani 1 1 d . B .
H9A H 1.0023 0.4851 0.5651 0.095 Uiso 1 1 calc R . .
C10A C 1.0349(2) 0.5266(3) 0.60381(18) 0.0601(19) Uani 1 1 d . . .
H10A H 1.0618 0.5428 0.5922 0.072 Uiso 1 1 calc R B 1
C11A C 0.7960(3) 0.4051(3) 0.5830(2) 0.085(3) Uani 1 1 d . . .
H11A H 0.8196 0.3998 0.5798 0.102 Uiso 1 1 calc R A .
C12A C 0.7973(2) 0.4280(3) 0.61183(19) 0.066(2) Uani 1 1 d . A .
C13A C 0.7611(3) 0.4344(4) 0.6162(3) 0.124(4) Uani 1 1 d . . .
H13A H 0.7596 0.4495 0.6353 0.148 Uiso 1 1 calc R A .
C14A C 0.7275(4) 0.4187(5) 0.5924(4) 0.149(6) Uani 1 1 d . A .
H14A H 0.7030 0.4227 0.5952 0.179 Uiso 1 1 calc R . .
C15A C 0.7310(4) 0.3970(5) 0.5645(3) 0.131(4) Uani 1 1 d . . .
H15A H 0.7082 0.3866 0.5484 0.157 Uiso 1 1 calc R A .
B1B B 0.9524(3) 0.4937(3) 0.84518(18) 0.0485(19) Uani 1 1 d . . .
B2B B 0.8816(3) 0.4425(2) 0.8176(2) 0.051(2) Uani 1 1 d . . .
B3B B 0.8821(3) 0.4585(3) 0.8774(2) 0.059(2) Uani 1 1 d . . .
O1B O 0.92481(13) 0.48150(13) 0.81568(9) 0.0413(10) Uani 1 1 d . A .
O2B O 0.85868(16) 0.43668(15) 0.84948(12) 0.0586(12) Uani 1 1 d . A .
O3B O 0.92759(17) 0.48514(16) 0.87747(10) 0.0571(12) Uani 1 1 d . A .
N1B N 1.03018(18) 0.61541(17) 0.81229(13) 0.0422(13) Uani 0.50 1 d P C 1
C2B' C 1.03018(18) 0.61541(17) 0.81229(13) 0.0422(13) Uani 0.50 1 d P C 2
N2B N 0.92335(18) 0.36694(16) 0.77648(14) 0.0426(13) Uani 0.50 1 d P A 1
C7B' C 0.92335(18) 0.36694(16) 0.77648(14) 0.0426(13) Uani 0.50 1 d P A 2
N3B N 0.8507(5) 0.4461(4) 0.9733(2) 0.138(4) Uani 1 1 d . A .
C1B C 0.9977(2) 0.5720(2) 0.81539(15) 0.0415(15) Uani 1 1 d . . .
H1B H 0.9785 0.5590 0.7970 0.050 Uiso 1 1 calc R C 1
C2B C 0.9908(2) 0.5457(2) 0.84336(13) 0.0493(15) Uani 0.50 1 d P C 1
N1B' N 0.9908(2) 0.5457(2) 0.84336(13) 0.0493(15) Uani 0.50 1 d P C 2
C3B C 1.0189(3) 0.5662(3) 0.86984(19) 0.084(3) Uani 1 1 d . . .
H3B H 1.0157 0.5500 0.8896 0.100 Uiso 1 1 calc R C 1
C4B C 1.0520(4) 0.6102(4) 0.8683(2) 0.108(3) Uani 1 1 d . C .
H4B H 1.0708 0.6237 0.8869 0.129 Uiso 1 1 calc R . .
C5B C 1.0570(3) 0.6336(3) 0.8391(2) 0.079(2) Uani 1 1 d . . .
H5B H 1.0798 0.6633 0.8379 0.095 Uiso 1 1 calc R C 1
C6B C 0.9110(2) 0.3978(2) 0.78297(16) 0.0492(16) Uani 1 1 d . . .
H6B H 0.9204 0.4213 0.7676 0.059 Uiso 1 1 calc R A 1
C7B C 0.88615(19) 0.39758(19) 0.80983(15) 0.0504(15) Uani 0.50 1 d P A 1
N2B' N 0.88615(19) 0.39758(19) 0.80983(15) 0.0504(15) Uani 0.50 1 d P A 2
C8B C 0.8702(2) 0.3615(2) 0.83053(18) 0.0604(19) Uani 1 1 d . . .
H8B H 0.8521 0.3591 0.8489 0.072 Uiso 1 1 calc R A 1
C9B C 0.8804(3) 0.3283(2) 0.8249(2) 0.067(2) Uani 1 1 d . A .
H9B H 0.8694 0.3036 0.8393 0.080 Uiso 1 1 calc R . .
C10B C 0.9067(2) 0.3321(2) 0.79773(18) 0.0567(18) Uani 1 1 d . . .
H10B H 0.9134 0.3095 0.7939 0.068 Uiso 1 1 calc R A 1
C11B C 0.8735(4) 0.4542(3) 0.9433(2) 0.100(3) Uani 1 1 d . . .
H11B H 0.9034 0.4616 0.9446 0.120 Uiso 1 1 calc R A .
C12B C 0.8564(3) 0.4523(3) 0.91194(19) 0.068(2) Uani 1 1 d . A .
C13B C 0.8124(4) 0.4422(5) 0.9126(3) 0.140(5) Uani 1 1 d . . .
H13B H 0.7978 0.4391 0.8920 0.169 Uiso 1 1 calc R A .
C14B C 0.7898(5) 0.4366(7) 0.9418(4) 0.191(9) Uani 1 1 d . A .
H14B H 0.7608 0.4317 0.9414 0.229 Uiso 1 1 calc R . .
C15B C 0.8091(6) 0.4381(5) 0.9708(4) 0.150(6) Uani 1 1 d . . .
H15B H 0.7927 0.4333 0.9908 0.180 Uiso 1 1 calc R A .
B1C B 0.9607(3) 0.3779(2) 0.7456(2) 0.0479(19) Uani 1 1 d . . .
B2C B 1.0302(3) 0.4280(2) 0.77449(18) 0.0465(18) Uani 1 1 d . . .
B3C B 1.0134(3) 0.3536(3) 0.75877(19) 0.050(2) Uani 1 1 d . . .
O1C O 0.99718(13) 0.42210(12) 0.75014(9) 0.0382(9) Uani 1 1 d . A .
O2C O 1.04075(15) 0.39235(14) 0.77496(11) 0.0523(11) Uani 1 1 d . A .
O3C O 0.97317(15) 0.34349(13) 0.74588(11) 0.0510(11) Uani 1 1 d . A .
N1C N 0.90651(17) 0.40735(18) 0.67041(14) 0.0440(14) Uani 0.50 1 d P A 1
C2C' C 0.90651(17) 0.40735(18) 0.67041(14) 0.0440(14) Uani 0.50 1 d P A 2
N2C N 0.97886(18) 0.46514(18) 0.84674(13) 0.0428(13) Uani 0.50 1 d P A 1
C7C' C 0.97886(18) 0.46514(18) 0.84674(13) 0.0428(13) Uani 0.50 1 d P A 2
N3C N 1.0693(2) 0.2850(3) 0.7808(2) 0.086(2) Uani 1 1 d . A .
C1C C 0.93102(19) 0.4092(2) 0.69832(16) 0.0439(15) Uani 1 1 d . . .
H1C H 0.9467 0.4364 0.7096 0.053 Uiso 1 1 calc R A 1
C2C C 0.93407(18) 0.37395(18) 0.71077(14) 0.0452(14) Uani 0.50 1 d P A 1
N1C' N 0.93407(18) 0.37395(18) 0.71077(14) 0.0452(14) Uani 0.50 1 d P A 2
C3C C 0.9109(3) 0.3347(2) 0.6931(2) 0.067(2) Uani 1 1 d . . .
H3C H 0.9119 0.3097 0.7007 0.080 Uiso 1 1 calc R A 1
C4C C 0.8865(3) 0.3310(3) 0.6650(2) 0.081(3) Uani 1 1 d . A .
H4C H 0.8713 0.3040 0.6532 0.098 Uiso 1 1 calc R . .
C5C C 0.8848(3) 0.3679(3) 0.6542(2) 0.069(2) Uani 1 1 d . . .
H5C H 0.8679 0.3655 0.6349 0.083 Uiso 1 1 calc R A 1
C6C C 0.9992(2) 0.46239(19) 0.81844(15) 0.0446(16) Uani 1 1 d . . .
H6C H 1.0028 0.4818 0.8007 0.054 Uiso 1 1 calc R A 1
C7C C 1.01527(19) 0.43375(18) 0.81305(14) 0.0465(14) Uani 0.50 1 d P A 1
N2C' N 1.01527(19) 0.43375(18) 0.81305(14) 0.0465(14) Uani 0.50 1 d P A 2
C8C C 1.0118(3) 0.4084(3) 0.84010(19) 0.068(2) Uani 1 1 d . . .
H8C H 1.0223 0.3883 0.8382 0.082 Uiso 1 1 calc R A 1
C9C C 0.9935(3) 0.4109(3) 0.8703(2) 0.089(3) Uani 1 1 d . A .
H9C H 0.9923 0.3936 0.8889 0.107 Uiso 1 1 calc R . .
C10C C 0.9769(3) 0.4393(3) 0.87287(17) 0.067(2) Uani 1 1 d . . .
H10C H 0.9640 0.4408 0.8933 0.081 Uiso 1 1 calc R A 1
C11C C 1.0569(3) 0.3156(3) 0.7789(2) 0.072(2) Uani 1 1 d . . .
H11C H 1.0685 0.3380 0.7954 0.087 Uiso 1 1 calc R A .
C12C C 1.0288(2) 0.3180(2) 0.75515(17) 0.0542(17) Uani 1 1 d . A .
C13C C 1.0139(3) 0.2853(3) 0.7302(2) 0.075(2) Uani 1 1 d . . .
H13C H 0.9949 0.2848 0.7132 0.090 Uiso 1 1 calc R A .
C14C C 1.0267(3) 0.2535(3) 0.7302(2) 0.085(3) Uani 1 1 d . A .
H14C H 1.0174 0.2321 0.7131 0.102 Uiso 1 1 calc R . .
C15C C 1.0534(3) 0.2544(3) 0.7562(3) 0.089(3) Uani 1 1 d . . .
H15C H 1.0610 0.2321 0.7567 0.107 Uiso 1 1 calc R A .
B1D B 1.0744(2) 0.5761(2) 0.65726(17) 0.0437(17) Uani 1 1 d . . .
B2D B 1.1172(2) 0.5779(3) 0.70753(19) 0.0466(18) Uani 1 1 d . . .
B3D B 1.1525(2) 0.5964(2) 0.6519(2) 0.0456(18) Uani 1 1 d . . .
O1D O 1.07600(12) 0.55900(12) 0.68983(9) 0.0384(9) Uani 1 1 d . B .
O2D O 1.15640(13) 0.59305(14) 0.68592(11) 0.0496(11) Uani 1 1 d . B .
O3D O 1.11444(13) 0.59060(14) 0.63682(10) 0.0471(11) Uani 1 1 d . B .
N1D N 1.02884(18) 0.65014(17) 0.69495(14) 0.0423(13) Uani 0.50 1 d P B 1
C2D' C 1.02884(18) 0.65014(17) 0.69495(14) 0.0423(13) Uani 0.50 1 d P B 2
N2D N 1.07638(18) 0.47413(18) 0.76657(13) 0.0413(13) Uani 0.50 1 d P A 1
C7D' C 1.07638(18) 0.47413(18) 0.76657(13) 0.0413(13) Uani 0.50 1 d P A 2
N3D N 1.2254(3) 0.6206(3) 0.57208(18) 0.091(2) Uani 1 1 d . B .
C1D C 1.0365(2) 0.6169(2) 0.68562(15) 0.0430(15) Uani 1 1 d . . .
H1D H 1.0203 0.5899 0.6971 0.052 Uiso 1 1 calc R B 1
C2D C 1.06523(18) 0.61873(19) 0.66145(13) 0.0443(14) Uani 0.50 1 d P B 1
N1D' N 1.06523(18) 0.61873(19) 0.66145(13) 0.0443(14) Uani 0.50 1 d P B 2
C3D C 1.0861(2) 0.6576(2) 0.64379(17) 0.0582(19) Uani 1 1 d . . .
H3D H 1.1059 0.6607 0.6265 0.070 Uiso 1 1 calc R B 1
C4D C 1.0789(3) 0.6923(3) 0.6508(2) 0.073(2) Uani 1 1 d . B .
H4D H 1.0930 0.7184 0.6380 0.088 Uiso 1 1 calc R . .
C5D C 1.0508(2) 0.6880(2) 0.67663(17) 0.0579(19) Uani 1 1 d . . .
H5D H 1.0466 0.7119 0.6818 0.069 Uiso 1 1 calc R B 1
C6D C 1.07901(19) 0.5044(2) 0.74328(14) 0.0404(15) Uani 1 1 d . . .
H6D H 1.0530 0.4980 0.7317 0.048 Uiso 1 1 calc R A 1
C7D C 1.11704(17) 0.54390(19) 0.73544(14) 0.0447(14) Uani 0.50 1 d P A 1
N2D' N 1.11704(17) 0.54390(19) 0.73544(14) 0.0447(14) Uani 0.50 1 d P A 2
C8D C 1.1543(2) 0.5523(3) 0.7533(2) 0.070(2) Uani 1 1 d . . .
H8D H 1.1811 0.5786 0.7491 0.083 Uiso 1 1 calc R A 1
C9D C 1.1533(3) 0.5227(3) 0.7776(2) 0.083(3) Uani 1 1 d . A .
H9D H 1.1789 0.5290 0.7897 0.100 Uiso 1 1 calc R . .
C10D C 1.1142(3) 0.4843(3) 0.78347(18) 0.065(2) Uani 1 1 d . . .
H10D H 1.1135 0.4644 0.7997 0.078 Uiso 1 1 calc R A 1
C11D C 1.1931(3) 0.6135(3) 0.5944(2) 0.070(2) Uani 1 1 d . . .
H11D H 1.1681 0.6134 0.5857 0.084 Uiso 1 1 calc R B .
C12D C 1.1932(2) 0.60640(19) 0.62836(16) 0.0441(15) Uani 1 1 d . B .
C13D C 1.2304(2) 0.6055(2) 0.64002(19) 0.0583(18) Uani 1 1 d . . .
H13D H 1.2328 0.6007 0.6631 0.070 Uiso 1 1 calc R B .
C14D C 1.2636(3) 0.6114(3) 0.6182(2) 0.073(2) Uani 1 1 d . B .
H14D H 1.2885 0.6104 0.6261 0.088 Uiso 1 1 calc R . .
C15D C 1.2598(3) 0.6188(3) 0.5851(3) 0.084(3) Uani 1 1 d . . .
H15D H 1.2827 0.6229 0.5704 0.101 Uiso 1 1 calc R B .
B1E B 1.0380(3) 0.6440(2) 0.7777(2) 0.052(2) Uani 1 1 d . . .
B2E B 0.9950(2) 0.6424(2) 0.72784(18) 0.0426(17) Uani 1 1 d . . .
B3E B 1.0250(3) 0.7053(3) 0.7667(2) 0.050(2) Uani 1 1 d . . .
N1E N 1.12357(17) 0.62221(18) 0.72921(14) 0.0431(13) Uani 0.50 1 d P B 1
C2E' C 1.12357(17) 0.62221(18) 0.72921(14) 0.0431(13) Uani 0.50 1 d P B 2
N2E N 0.88637(18) 0.53824(19) 0.69571(13) 0.0451(14) Uani 0.50 1 d P B 1
C7E' C 0.88637(18) 0.53824(19) 0.69571(13) 0.0451(14) Uani 0.50 1 d P B 2
N3E N 1.0056(4) 0.8062(3) 0.7735(3) 0.128(4) Uani 1 1 d . B .
O1E O 1.00292(13) 0.61911(12) 0.75427(10) 0.0403(10) Uani 1 1 d . B .
O2E O 1.00216(14) 0.68608(14) 0.73767(11) 0.0503(11) Uani 1 1 d . B .
O3E O 1.04303(15) 0.68720(13) 0.78695(11) 0.0523(11) Uani 1 1 d . B .
C1E C 1.0897(2) 0.6189(2) 0.74844(15) 0.0446(15) Uani 1 1 d . . .
H1E H 1.0662 0.5902 0.7526 0.054 Uiso 1 1 calc R B 1
C2E C 1.08611(19) 0.65305(18) 0.76254(15) 0.0494(15) Uani 0.50 1 d P B 1
N1E' N 1.08611(19) 0.65305(18) 0.76254(15) 0.0494(15) Uani 0.50 1 d P B 2
C3E C 1.1226(3) 0.6940(2) 0.7583(3) 0.089(3) Uani 1 1 d . . .
H3E H 1.1229 0.7187 0.7679 0.107 Uiso 1 1 calc R B 1
C4E C 1.1593(3) 0.6999(3) 0.7401(3) 0.120(4) Uani 1 1 d . B .
H4E H 1.1840 0.7283 0.7374 0.144 Uiso 1 1 calc R . .
C5E C 1.1587(2) 0.6635(3) 0.7261(2) 0.085(3) Uani 1 1 d . . .
H5E H 1.1836 0.6674 0.7139 0.102 Uiso 1 1 calc R B 1
C6E C 0.9270(2) 0.5666(2) 0.70935(15) 0.0466(16) Uani 1 1 d . . .
H6E H 0.9439 0.5541 0.7169 0.056 Uiso 1 1 calc R B 1
C7E C 0.94536(19) 0.61207(19) 0.71300(14) 0.0468(14) Uani 0.50 1 d P B 1
N2E' N 0.94536(19) 0.61207(19) 0.71300(14) 0.0468(14) Uani 0.50 1 d P B 2
C8E C 0.9191(3) 0.6289(3) 0.7018(2) 0.071(2) Uani 1 1 d . . .
H8E H 0.9298 0.6595 0.7033 0.085 Uiso 1 1 calc R B 1
C9E C 0.8780(3) 0.6020(3) 0.6885(3) 0.099(3) Uani 1 1 d . B .
H9E H 0.8605 0.6141 0.6816 0.119 Uiso 1 1 calc R . .
C10E C 0.8621(3) 0.5571(3) 0.6853(2) 0.079(2) Uani 1 1 d . . .
H10E H 0.8340 0.5391 0.6758 0.095 Uiso 1 1 calc R B 1
C11E C 1.0042(4) 0.7676(3) 0.7639(2) 0.091(3) Uani 1 1 d . . .
H11E H 0.9842 0.7506 0.7469 0.109 Uiso 1 1 calc R B .
C12E C 1.0302(3) 0.7521(2) 0.77776(19) 0.0588(19) Uani 1 1 d . B .
C13E C 1.0588(3) 0.7783(3) 0.8029(2) 0.078(2) Uani 1 1 d . . .
H13E H 1.0768 0.7688 0.8133 0.093 Uiso 1 1 calc R B .
C14E C 1.0622(4) 0.8168(3) 0.8134(3) 0.103(3) Uani 1 1 d . B .
H14E H 1.0828 0.8343 0.8300 0.124 Uiso 1 1 calc R . .
C15E C 1.0348(6) 0.8291(4) 0.7990(3) 0.129(5) Uani 1 1 d . . .
H15E H 1.0358 0.8550 0.8071 0.155 Uiso 1 1 calc R B .
O31A O 0.4897(9) 0.203(2) 0.6032(16) 0.441(10) Uani 0.33 1 d PD D 1
H31A H 0.4877 0.1811 0.5943 0.661 Uiso 0.33 1 calc PR D 1
C31A C 0.4505(18) 0.207(3) 0.594(2) 0.441(10) Uani 0.33 1 d PD D 1
H31B H 0.4427 0.2194 0.6137 0.529 Uiso 0.33 1 calc PR D 1
H31C H 0.4254 0.1773 0.5902 0.529 Uiso 0.33 1 calc PR D 1
C32A C 0.458(3) 0.236(3) 0.563(2) 0.441(10) Uani 0.33 1 d PD D 1
H32A H 0.4437 0.2539 0.5663 0.661 Uiso 0.33 1 calc PR D 1
H32B H 0.4452 0.2176 0.5432 0.661 Uiso 0.33 1 calc PR D 1
H32C H 0.4893 0.2558 0.5593 0.661 Uiso 0.33 1 calc PR D 1
O31B O 0.5039(12) 0.3070(9) 0.5015(9) 0.441(10) Uani 0.67 1 d PD E 2
H31D H 0.5150 0.3179 0.4830 0.661 Uiso 0.67 1 calc PR E 2
C31B C 0.5032(14) 0.2647(13) 0.5060(13) 0.441(10) Uani 0.67 1 d PD E 2
H31E H 0.5318 0.2707 0.5151 0.529 Uiso 0.67 1 calc PR E 2
H31F H 0.4993 0.2506 0.4839 0.529 Uiso 0.67 1 calc PR E 2
C32B C 0.4657(18) 0.2322(12) 0.5300(13) 0.441(10) Uani 0.67 1 d PD E 2
H32D H 0.4389 0.2146 0.5171 0.661 Uiso 0.67 1 calc PR E 2
H32E H 0.4603 0.2490 0.5470 0.661 Uiso 0.67 1 calc PR E 2
H32F H 0.4745 0.2130 0.5409 0.661 Uiso 0.67 1 calc PR E 2
O31C O 0.4312(7) 0.2127(10) 0.6300(10) 0.441(10) Uani 0.67 1 d PD F 3
H31G H 0.4359 0.2145 0.6094 0.661 Uiso 0.67 1 calc PR F 3
C31C C 0.3876(7) 0.1736(8) 0.6372(12) 0.441(10) Uani 0.67 1 d PD F 3
H31H H 0.3855 0.1672 0.6614 0.529 Uiso 0.67 1 calc PR F 3
H31I H 0.3853 0.1480 0.6252 0.529 Uiso 0.67 1 calc PR F 3
C32C C 0.3483(8) 0.1802(16) 0.6266(4) 0.441(10) Uani 0.67 1 d PD F 3
H32G H 0.3535 0.2086 0.6348 0.661 Uiso 0.67 1 calc PR F 3
H32H H 0.3211 0.1567 0.6363 0.661 Uiso 0.67 1 calc PR F 3
H32I H 0.3459 0.1793 0.6022 0.661 Uiso 0.67 1 calc PR F 3
O41 O 0.6667 0.3333 0.9298(5) 0.441(10) Uani 1 3 d SD . .
C41 C 0.673(5) 0.3598(15) 0.9605(5) 0.441(10) Uani 0.33 1 d PD . .
C42 C 0.6667 0.3333 0.9936(5) 0.441(10) Uani 1 3 d SD . .
O51 O 0.1220(3) 0.2910(4) 0.8381(2) 0.183(3) Uani 1 1 d D . .
O61A O 0.112(3) 0.2130(15) 0.8684(15) 0.441(10) Uani 0.41(3) 1 d PD G 1
O61B O 0.0694(15) 0.1976(4) 0.8380(12) 0.441(10) Uani 0.59(3) 1 d PD G 2
O71 O 0.6667 0.3333 0.8137(9) 0.441(10) Uani 1 3 d S . .
O81 O 0.6667 0.3333 0.1782(4) 0.183(3) Uani 1 3 d S . .
O91 O 0.5882(4) 0.2449(4) 0.4968(2) 0.183(3) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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
O1A B1A O3A 115.8(6) . . ?
O1A B1A C2A 111.7(6) . . ?
O3A B1A C2A 107.0(6) . . ?
O1A B1A N2E 110.2(5) . . ?
O3A B1A N2E 106.6(5) . . ?
C2A B1A N2E 104.8(5) . . ?
O1A B2A O2A 115.9(6) . . ?
O1A B2A C7A 112.1(5) . . ?
O2A B2A C7A 108.4(5) . . ?
O1A B2A N1C 110.3(5) . . ?
O2A B2A N1C 106.2(5) . . ?
C7A B2A N1C 103.1(5) . . ?
O3A B3A O2A 123.3(6) . . ?
O3A B3A C12A 118.5(6) . . ?
O2A B3A C12A 118.2(7) . . ?
B2A O1A B1A 123.5(5) . . ?
B3A O2A B2A 120.3(5) . . ?
B3A O3A B1A 120.9(5) . . ?
C5A N1A C1A 115.4(7) . . ?
C5A N1A B2B 122.7(6) . . ?
C1A N1A B2B 121.9(5) . . ?
C10A N2A C6A 116.2(6) . . ?
C10A N2A B1D 123.1(5) . . ?
C6A N2A B1D 120.6(5) . . ?
C15A N3A C11A 115.4(9) . . ?
N1A C1A C2A 126.3(6) . . ?
C3A C2A C1A 114.8(7) . . ?
C3A C2A B1A 122.9(6) . . ?
C1A C2A B1A 122.3(5) . . ?
C2A C3A C4A 121.9(8) . . ?
C5A C4A C3A 119.5(8) . . ?
N1A C5A C4A 122.2(8) . . ?
N2A C6A C7A 125.8(5) . . ?
C6A C7A C8A 115.4(6) . . ?
C6A C7A B2A 121.9(5) . . ?
C8A C7A B2A 122.7(6) . . ?
C9A C8A C7A 121.3(7) . . ?
C10A C9A C8A 119.5(7) . . ?
N2A C10A C9A 121.8(7) . . ?
N3A C11A C12A 126.7(9) . . ?
C11A C12A C13A 115.0(7) . . ?
C11A C12A B3A 123.6(7) . . ?
C13A C12A B3A 121.3(7) . . ?
C14A C13A C12A 120.4(10) . . ?
C15A C14A C13A 118.2(10) . . ?
N3A C15A C14A 124.3(10) . . ?
O1B B1B O3B 113.8(6) . . ?
O1B B1B C2B 110.4(5) . . ?
O3B B1B C2B 109.4(5) . . ?
O1B B1B N2C 110.1(5) . . ?
O3B B1B N2C 106.8(5) . . ?
C2B B1B N2C 105.9(5) . . ?
O1B B2B O2B 114.7(6) . . ?
O1B B2B N1A 108.8(5) . . ?
O2B B2B N1A 108.5(6) . . ?
O1B B2B C7B 109.3(5) . . ?
O2B B2B C7B 109.3(5) . . ?
N1A B2B C7B 105.8(5) . . ?
O2B B3B O3B 123.2(7) . . ?
O2B B3B C12B 118.8(8) . . ?
O3B B3B C12B 118.0(8) . . ?
B1B O1B B2B 117.8(5) . . ?
B3B O2B B2B 119.5(6) . . ?
B3B O3B B1B 119.3(6) . . ?
C5B N1B C1B 116.5(6) . . ?
C5B N1B B1E 120.6(6) . . ?
C1B N1B B1E 122.9(5) . . ?
C10B N2B C6B 115.4(6) . . ?
C10B N2B B1C 126.3(5) . . ?
C6B N2B B1C 118.0(5) . . ?
C15B N3B C11B 115.8(12) . . ?
N1B C1B C2B 125.4(6) . . ?
C3B C2B C1B 115.3(6) . . ?
C3B C2B B1B 121.6(6) . . ?
C1B C2B B1B 123.2(5) . . ?
C2B C3B C4B 121.9(8) . . ?
C5B C4B C3B 118.8(8) . . ?
N1B C5B C4B 122.1(8) . . ?
N2B C6B C7B 126.1(6) . . ?
C8B C7B C6B 115.8(6) . . ?
C8B C7B B2B 124.5(5) . . ?
C6B C7B B2B 119.4(5) . . ?
C7B C8B C9B 121.1(6) . . ?
C10B C9B C8B 118.8(6) . . ?
N2B C10B C9B 122.7(6) . . ?
C12B C11B N3B 125.3(11) . . ?
C11B C12B C13B 113.4(8) . . ?
C11B C12B B3B 124.8(9) . . ?
C13B C12B B3B 121.7(8) . . ?
C14B C13B C12B 122.6(12) . . ?
C15B C14B C13B 119.3(14) . . ?
C14B C15B N3B 123.5(13) . . ?
O1C B1C O3C 114.2(6) . . ?
O1C B1C C2C 110.9(5) . . ?
O3C B1C C2C 109.1(5) . . ?
O1C B1C N2B 108.8(5) . . ?
O3C B1C N2B 108.8(5) . . ?
C2C B1C N2B 104.6(5) . . ?
O1C B2C O2C 114.2(6) . . ?
O1C B2C N2D 109.7(5) . . ?
O2C B2C N2D 107.2(5) . . ?
O1C B2C C7C 111.0(5) . . ?
O2C B2C C7C 108.6(5) . . ?
N2D B2C C7C 105.8(5) . . ?
O3C B3C O2C 123.6(6) . . ?
O3C B3C C12C 118.1(7) . . ?
O2C B3C C12C 118.3(7) . . ?
B2C O1C B1C 117.1(5) . . ?
B3C O2C B2C 119.2(6) . . ?
B3C O3C B1C 118.6(6) . . ?
C5C N1C C1C 116.5(6) . . ?
C5C N1C B2A 123.6(6) . . ?
C1C N1C B2A 119.8(5) . . ?
C10C N2C C6C 116.0(6) . . ?
C10C N2C B1B 124.7(5) . . ?
C6C N2C B1B 118.6(5) . . ?
C11C N3C C15C 114.9(8) . . ?
C2C C1C N1C 124.6(6) . . ?
C1C C2C C3C 115.8(6) . . ?
C1C C2C B1C 121.5(5) . . ?
C3C C2C B1C 122.5(6) . . ?
C4C C3C C2C 122.2(7) . . ?
C3C C4C C5C 118.5(7) . . ?
N1C C5C C4C 122.3(7) . . ?
N2C C6C C7C 126.4(5) . . ?
C8C C7C C6C 114.4(6) . . ?
C8C C7C B2C 125.5(6) . . ?
C6C C7C B2C 119.6(5) . . ?
C7C C8C C9C 122.4(7) . . ?
C10C C9C C8C 118.9(7) . . ?
N2C C10C C9C 121.6(7) . . ?
N3C C11C C12C 127.2(8) . . ?
C11C C12C C13C 114.5(6) . . ?
C11C C12C B3C 120.7(7) . . ?
C13C C12C B3C 124.7(7) . . ?
C14C C13C C12C 121.0(8) . . ?
C15C C14C C13C 117.8(8) . . ?
N3C C15C C14C 124.5(8) . . ?
O1D B1D O3D 114.2(5) . . ?
O1D B1D N2A 108.4(5) . . ?
O3D B1D N2A 108.3(5) . . ?
O1D B1D C2D 110.1(5) . . ?
O3D B1D C2D 108.6(5) . . ?
N2A B1D C2D 106.9(5) . . ?
O1D B2D O2D 114.9(5) . . ?
O1D B2D C7D 111.2(5) . . ?
O2D B2D C7D 108.7(5) . . ?
O1D B2D N1E 108.5(5) . . ?
O2D B2D N1E 107.2(5) . . ?
C7D B2D N1E 106.0(5) . . ?
O2D B3D O3D 123.2(6) . . ?
O2D B3D C12D 118.8(6) . . ?
O3D B3D C12D 118.0(6) . . ?
B2D O1D B1D 119.3(5) . . ?
B3D O2D B2D 119.3(5) . . ?
B3D O3D B1D 119.6(5) . . ?
C5D N1D C1D 115.2(5) . . ?
C5D N1D B2E 125.3(5) . . ?
C1D N1D B2E 119.5(5) . . ?
C10D N2D C6D 116.6(6) . . ?
C10D N2D B2C 120.8(6) . . ?
C6D N2D B2C 122.6(5) . . ?
C15D N3D C11D 115.1(7) . . ?
N1D C1D C2D 127.1(5) . . ?
C1D C2D C3D 114.8(6) . . ?
C1D C2D B1D 119.3(5) . . ?
C3D C2D B1D 125.8(5) . . ?
C2D C3D C4D 121.7(6) . . ?
C5D C4D C3D 119.1(6) . . ?
N1D C5D C4D 121.9(6) . . ?
N2D C6D C7D 125.3(5) . . ?
C8D C7D C6D 115.4(6) . . ?
C8D C7D B2D 122.5(6) . . ?
C6D C7D B2D 122.1(5) . . ?
C7D C8D C9D 121.5(7) . . ?
C10D C9D C8D 119.0(7) . . ?
N2D C10D C9D 122.2(7) . . ?
N3D C11D C12D 126.8(8) . . ?
C11D C12D C13D 114.5(6) . . ?
C11D C12D B3D 122.4(6) . . ?
C13D C12D B3D 122.9(6) . . ?
C14D C13D C12D 120.8(7) . . ?
C15D C14D C13D 118.8(8) . . ?
N3D C15D C14D 123.9(7) . . ?
O1E B1E O3E 114.2(6) . . ?
O1E B1E N1B 110.0(5) . . ?
O3E B1E N1B 108.4(5) . . ?
O1E B1E C2E 110.8(5) . . ?
O3E B1E C2E 107.7(5) . . ?
N1B B1E C2E 105.3(5) . . ?
O1E B2E O2E 114.4(5) . . ?
O1E B2E C7E 109.9(5) . . ?
O2E B2E C7E 110.3(5) . . ?
O1E B2E N1D 109.6(5) . . ?
O2E B2E N1D 107.2(5) . . ?
C7E B2E N1D 105.0(5) . . ?
O3E B3E O2E 124.2(6) . . ?
O3E B3E C12E 117.9(7) . . ?
O2E B3E C12E 118.0(7) . . ?
C5E N1E C1E 115.4(6) . . ?
C5E N1E B2D 124.4(6) . . ?
C1E N1E B2D 119.8(5) . . ?
C6E N2E C10E 115.9(6) . . ?
C6E N2E B1A 121.2(5) . . ?
C10E N2E B1A 122.9(6) . . ?
C15E N3E C11E 115.2(10) . . ?
B1E O1E B2E 118.6(5) . . ?
B3E O2E B2E 119.2(5) . . ?
B3E O3E B1E 119.0(6) . . ?
N1E C1E C2E 127.2(6) . . ?
C3E C2E C1E 114.4(6) . . ?
C3E C2E B1E 124.6(6) . . ?
C1E C2E B1E 120.3(5) . . ?
C2E C3E C4E 121.7(7) . . ?
C5E C4E C3E 119.0(8) . . ?
N1E C5E C4E 122.1(7) . . ?
N2E C6E C7E 125.8(6) . . ?
C8E C7E C6E 115.1(6) . . ?
C8E C7E B2E 123.8(6) . . ?
C6E C7E B2E 121.0(5) . . ?
C9E C8E C7E 121.5(7) . . ?
C8E C9E C10E 120.1(7) . . ?
N2E C10E C9E 121.5(8) . . ?
N3E C11E C12E 124.4(10) . . ?
C11E C12E C13E 115.3(7) . . ?
C11E C12E B3E 121.7(8) . . ?
C13E C12E B3E 122.9(7) . . ?
C14E C13E C12E 123.5(10) . . ?
C13E C14E C15E 117.5(11) . . ?
C14E C15E N3E 124.0(10) . . ?
O31A C31A C32A 112.86(12) . . ?
O31B C31B C32B 112.86(11) . . ?
O31C C31C C32C 112.86(11) . . ?
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
B1A O1A 1.421(8) . ?
B1A O3A 1.447(8) . ?
B1A C2A 1.629(10) . ?
B1A N2E 1.637(10) . ?
B2A O1A 1.418(8) . ?
B2A O2A 1.456(8) . ?
B2A C7A 1.623(10) . ?
B2A N1C 1.653(10) . ?
B3A O3A 1.354(9) . ?
B3A O2A 1.356(9) . ?
B3A C12A 1.568(10) . ?
N1A C5A 1.357(10) . ?
N1A C1A 1.361(8) . ?
N1A B2B 1.611(10) . ?
N2A C10A 1.347(8) . ?
N2A C6A 1.358(8) . ?
N2A B1D 1.623(9) . ?
N3A C15A 1.315(14) . ?
N3A C11A 1.334(10) . ?
C1A C2A 1.376(9) . ?
C2A C3A 1.366(9) . ?
C3A C4A 1.369(13) . ?
C4A C5A 1.361(13) . ?
C6A C7A 1.366(8) . ?
C7A C8A 1.372(9) . ?
C8A C9A 1.368(11) . ?
C9A C10A 1.366(11) . ?
C11A C12A 1.365(11) . ?
C12A C13A 1.384(11) . ?
C13A C14A 1.371(13) . ?
C14A C15A 1.365(16) . ?
B1B O1B 1.421(9) . ?
B1B O3B 1.473(8) . ?
B1B C2B 1.616(10) . ?
B1B N2C 1.647(9) . ?
B2B O1B 1.427(9) . ?
B2B O2B 1.441(8) . ?
B2B C7B 1.662(9) . ?
B3B O2B 1.344(11) . ?
B3B O3B 1.367(10) . ?
B3B C12B 1.576(11) . ?
N1B C5B 1.333(9) . ?
N1B C1B 1.357(8) . ?
N1B B1E 1.618(10) . ?
N2B C10B 1.334(8) . ?
N2B C6B 1.355(8) . ?
N2B B1C 1.668(9) . ?
N3B C15B 1.324(18) . ?
N3B C11B 1.364(13) . ?
C1B C2B 1.367(8) . ?
C2B C3B 1.354(10) . ?
C3B C4B 1.372(13) . ?
C4B C5B 1.362(12) . ?
C6B C7B 1.356(8) . ?
C7B C8B 1.352(8) . ?
C8B C9B 1.375(10) . ?
C9B C10B 1.364(10) . ?
C11B C12B 1.353(12) . ?
C12B C13B 1.377(13) . ?
C13B C14B 1.345(15) . ?
C14B C15B 1.30(2) . ?
B1C O1C 1.425(8) . ?
B1C O3C 1.452(8) . ?
B1C C2C 1.613(10) . ?
B2C O1C 1.421(8) . ?
B2C O2C 1.449(8) . ?
B2C N2D 1.623(9) . ?
B2C C7C 1.641(9) . ?
B3C O3C 1.349(9) . ?
B3C O2C 1.349(9) . ?
B3C C12C 1.573(10) . ?
N1C C5C 1.342(9) . ?
N1C C1C 1.365(8) . ?
N2C C10C 1.337(8) . ?
N2C C6C 1.342(8) . ?
N3C C11C 1.326(9) . ?
N3C C15C 1.331(11) . ?
C1C C2C 1.363(8) . ?
C2C C3C 1.370(9) . ?
C3C C4C 1.354(11) . ?
C4C C5C 1.373(11) . ?
C6C C7C 1.370(8) . ?
C7C C8C 1.342(8) . ?
C8C C9C 1.367(10) . ?
C9C C10C 1.363(10) . ?
C11C C12C 1.377(10) . ?
C12C C13C 1.383(10) . ?
C13C C14C 1.372(11) . ?
C14C C15C 1.363(12) . ?
B1D O1D 1.419(8) . ?
B1D O3D 1.454(8) . ?
B1D C2D 1.662(9) . ?
B2D O1D 1.414(8) . ?
B2D O2D 1.455(8) . ?
B2D C7D 1.604(9) . ?
B2D N1E 1.664(9) . ?
B3D O2D 1.351(9) . ?
B3D O3D 1.361(9) . ?
B3D C12D 1.569(9) . ?
N1D C5D 1.345(8) . ?
N1D C1D 1.350(8) . ?
N1D B2E 1.670(9) . ?
N2D C10D 1.345(8) . ?
N2D C6D 1.357(8) . ?
N3D C15D 1.320(11) . ?
N3D C11D 1.341(9) . ?
C1D C2D 1.350(8) . ?
C2D C3D 1.353(8) . ?
C3D C4D 1.368(10) . ?
C4D C5D 1.360(10) . ?
C6D C7D 1.374(8) . ?
C7D C8D 1.364(9) . ?
C8D C9D 1.384(11) . ?
C9D C10D 1.358(11) . ?
C11D C12D 1.353(9) . ?
C12D C13D 1.380(9) . ?
C13D C14D 1.361(10) . ?
C14D C15D 1.342(12) . ?
B1E O1E 1.418(9) . ?
B1E O3E 1.457(8) . ?
B1E C2E 1.642(10) . ?
B2E O1E 1.420(8) . ?
B2E O2E 1.453(8) . ?
B2E C7E 1.605(10) . ?
B3E O3E 1.342(9) . ?
B3E O2E 1.352(9) . ?
B3E C12E 1.596(10) . ?
N1E C5E 1.338(9) . ?
N1E C1E 1.347(8) . ?
N2E C6E 1.355(8) . ?
N2E C10E 1.356(9) . ?
N3E C15E 1.360(17) . ?
N3E C11E 1.362(12) . ?
C1E C2E 1.363(8) . ?
C2E C3E 1.354(9) . ?
C3E C4E 1.376(12) . ?
C4E C5E 1.364(12) . ?
C6E C7E 1.377(8) . ?
C7E C8E 1.372(9) . ?
C8E C9E 1.351(12) . ?
C9E C10E 1.369(12) . ?
C11E C12E 1.364(11) . ?
C12E C13E 1.369(11) . ?
C13E C14E 1.337(12) . ?
C14E C15E 1.341(17) . ?
O31A C31A 1.4599(11) . ?
C31A C32A 1.5400(11) . ?
O31B C31B 1.4600(11) . ?
C31B C32B 1.5400(11) . ?
O31C C31C 1.4601(11) . ?
C31C C32C 1.5400(11) . ?
O41 C41 1.4600(11) 3_665 ?
C41 C42 1.5400(11) . ?
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
O2A B2A O1A B1A 5.7(9) . . . . ?
C7A B2A O1A B1A 130.8(6) . . . . ?
N1C B2A O1A B1A -114.9(6) . . . . ?
O3A B1A O1A B2A -4.4(10) . . . . ?
C2A B1A O1A B2A 118.4(6) . . . . ?
N2E B1A O1A B2A -125.5(6) . . . . ?
O3A B3A O2A B2A 1.9(11) . . . . ?
C12A B3A O2A B2A -178.3(6) . . . . ?
O1A B2A O2A B3A -4.4(9) . . . . ?
C7A B2A O2A B3A -131.4(6) . . . . ?
N1C B2A O2A B3A 118.5(6) . . . . ?
O2A B3A O3A B1A -0.4(11) . . . . ?
C12A B3A O3A B1A 179.8(7) . . . . ?
O1A B1A O3A B3A 1.5(10) . . . . ?
C2A B1A O3A B3A -123.7(6) . . . . ?
N2E B1A O3A B3A 124.5(6) . . . . ?
C5A N1A C1A C2A -1.2(10) . . . . ?
B2B N1A C1A C2A 176.6(6) . . . . ?
N1A C1A C2A C3A 1.6(10) . . . . ?
N1A C1A C2A B1A -179.3(6) . . . . ?
O1A B1A C2A C3A -146.7(7) . . . . ?
O3A B1A C2A C3A -19.0(9) . . . . ?
N2E B1A C2A C3A 93.9(8) . . . . ?
O1A B1A C2A C1A 34.2(8) . . . . ?
O3A B1A C2A C1A 161.9(6) . . . . ?
N2E B1A C2A C1A -85.1(7) . . . . ?
C1A C2A C3A C4A -0.4(13) . . . . ?
B1A C2A C3A C4A -179.5(9) . . . . ?
C2A C3A C4A C5A -1.1(16) . . . . ?
C1A N1A C5A C4A -0.5(12) . . . . ?
B2B N1A C5A C4A -178.2(8) . . . . ?
C3A C4A C5A N1A 1.6(16) . . . . ?
C10A N2A C6A C7A -0.7(9) . . . . ?
B1D N2A C6A C7A -179.6(5) . . . . ?
N2A C6A C7A C8A 2.8(9) . . . . ?
N2A C6A C7A B2A -179.7(6) . . . . ?
O1A B2A C7A C6A 21.4(8) . . . . ?
O2A B2A C7A C6A 150.5(5) . . . . ?
N1C B2A C7A C6A -97.2(6) . . . . ?
O1A B2A C7A C8A -161.2(6) . . . . ?
O2A B2A C7A C8A -32.1(8) . . . . ?
N1C B2A C7A C8A 80.2(7) . . . . ?
C6A C7A C8A C9A -2.5(10) . . . . ?
B2A C7A C8A C9A 180.0(7) . . . . ?
C7A C8A C9A C10A 0.2(12) . . . . ?
C6A N2A C10A C9A -1.8(10) . . . . ?
B1D N2A C10A C9A 177.1(7) . . . . ?
C8A C9A C10A N2A 2.1(12) . . . . ?
C15A N3A C11A C12A -1.3(17) . . . . ?
N3A C11A C12A C13A 1.4(15) . . . . ?
N3A C11A C12A B3A -178.9(9) . . . . ?
O3A B3A C12A C11A -179.7(8) . . . . ?
O2A B3A C12A C11A 0.5(12) . . . . ?
O3A B3A C12A C13A 0.0(13) . . . . ?
O2A B3A C12A C13A -179.8(9) . . . . ?
C11A C12A C13A C14A -0.4(17) . . . . ?
B3A C12A C13A C14A 179.9(11) . . . . ?
C12A C13A C14A C15A 0(2) . . . . ?
C11A N3A C15A C14A 0(2) . . . . ?
C13A C14A C15A N3A 1(2) . . . . ?
C5A N1A B2B O1B -147.2(6) . . . . ?
C1A N1A B2B O1B 35.2(8) . . . . ?
C5A N1A B2B O2B -21.7(9) . . . . ?
C1A N1A B2B O2B 160.7(5) . . . . ?
C5A N1A B2B C7B 95.5(7) . . . . ?
C1A N1A B2B C7B -82.1(7) . . . . ?
O3B B1B O1B B2B -36.6(8) . . . . ?
C2B B1B O1B B2B -160.1(5) . . . . ?
N2C B1B O1B B2B 83.3(6) . . . . ?
O2B B2B O1B B1B 39.5(8) . . . . ?
N1A B2B O1B B1B 161.3(5) . . . . ?
C7B B2B O1B B1B -83.7(6) . . . . ?
O3B B3B O2B B2B -2.5(10) . . . . ?
C12B B3B O2B B2B 179.1(6) . . . . ?
O1B B2B O2B B3B -19.3(9) . . . . ?
N1A B2B O2B B3B -141.2(6) . . . . ?
C7B B2B O2B B3B 103.9(7) . . . . ?
O2B B3B O3B B1B 5.0(10) . . . . ?
C12B B3B O3B B1B -176.6(6) . . . . ?
O1B B1B O3B B3B 14.3(8) . . . . ?
C2B B1B O3B B3B 138.4(6) . . . . ?
N2C B1B O3B B3B -107.5(6) . . . . ?
C5B N1B C1B C2B -1.0(9) . . . . ?
B1E N1B C1B C2B 177.0(6) . . . . ?
N1B C1B C2B C3B 1.4(9) . . . . ?
N1B C1B C2B B1B -178.2(5) . . . . ?
O1B B1B C2B C3B 174.3(6) . . . . ?
O3B B1B C2B C3B 48.2(9) . . . . ?
N2C B1B C2B C3B -66.6(8) . . . . ?
O1B B1B C2B C1B -6.2(8) . . . . ?
O3B B1B C2B C1B -132.2(6) . . . . ?
N2C B1B C2B C1B 113.0(6) . . . . ?
C1B C2B C3B C4B -0.5(12) . . . . ?
B1B C2B C3B C4B 179.1(8) . . . . ?
C2B C3B C4B C5B -0.8(16) . . . . ?
C1B N1B C5B C4B -0.4(12) . . . . ?
B1E N1B C5B C4B -178.4(8) . . . . ?
C3B C4B C5B N1B 1.2(16) . . . . ?
C10B N2B C6B C7B 4.4(10) . . . . ?
B1C N2B C6B C7B -170.3(6) . . . . ?
N2B C6B C7B C8B -4.4(10) . . . . ?
N2B C6B C7B B2B 169.3(6) . . . . ?
O1B B2B C7B C8B 126.8(7) . . . . ?
O2B B2B C7B C8B 0.4(10) . . . . ?
N1A B2B C7B C8B -116.3(7) . . . . ?
O1B B2B C7B C6B -46.4(8) . . . . ?
O2B B2B C7B C6B -172.8(6) . . . . ?
N1A B2B C7B C6B 70.6(7) . . . . ?
C6B C7B C8B C9B 2.2(10) . . . . ?
B2B C7B C8B C9B -171.2(7) . . . . ?
C7B C8B C9B C10B -0.4(12) . . . . ?
C6B N2B C10B C9B -2.2(10) . . . . ?
B1C N2B C10B C9B 172.0(7) . . . . ?
C8B C9B C10B N2B 0.4(12) . . . . ?
C15B N3B C11B C12B -3.6(17) . . . . ?
N3B C11B C12B C13B 1.5(15) . . . . ?
N3B C11B C12B B3B -175.6(9) . . . . ?
O2B B3B C12B C11B 149.1(8) . . . . ?
O3B B3B C12B C11B -29.4(11) . . . . ?
O2B B3B C12B C13B -27.8(12) . . . . ?
O3B B3B C12B C13B 153.8(10) . . . . ?
C11B C12B C13B C14B 2(2) . . . . ?
B3B C12B C13B C14B 179.7(14) . . . . ?
C12B C13B C14B C15B -4(3) . . . . ?
C13B C14B C15B N3B 2(3) . . . . ?
C11B N3B C15B C14B 2(2) . . . . ?
C10B N2B B1C O1C -126.1(6) . . . . ?
C6B N2B B1C O1C 48.0(8) . . . . ?
C10B N2B B1C O3C -1.1(9) . . . . ?
C6B N2B B1C O3C 172.9(5) . . . . ?
C10B N2B B1C C2C 115.3(7) . . . . ?
C6B N2B B1C C2C -70.6(7) . . . . ?
O2C B2C O1C B1C 38.8(8) . . . . ?
N2D B2C O1C B1C 159.1(5) . . . . ?
C7C B2C O1C B1C -84.3(6) . . . . ?
O3C B1C O1C B2C -40.4(8) . . . . ?
C2C B1C O1C B2C -164.2(5) . . . . ?
N2B B1C O1C B2C 81.3(6) . . . . ?
O3C B3C O2C B2C -9.3(9) . . . . ?
C12C B3C O2C B2C 171.5(6) . . . . ?
O1C B2C O2C B3C -13.9(8) . . . . ?
N2D B2C O2C B3C -135.6(6) . . . . ?
C7C B2C O2C B3C 110.5(6) . . . . ?
O2C B3C O3C B1C 7.7(9) . . . . ?
C12C B3C O3C B1C -173.2(6) . . . . ?
O1C B1C O3C B3C 17.0(8) . . . . ?
C2C B1C O3C B3C 141.7(5) . . . . ?
N2B B1C O3C B3C -104.7(6) . . . . ?
O1A B2A N1C C5C 142.3(6) . . . . ?
O2A B2A N1C C5C 16.0(8) . . . . ?
C7A B2A N1C C5C -97.8(7) . . . . ?
O1A B2A N1C C1C -41.1(8) . . . . ?
O2A B2A N1C C1C -167.3(5) . . . . ?
C7A B2A N1C C1C 78.8(6) . . . . ?
O1B B1B N2C C10C -123.6(7) . . . . ?
O3B B1B N2C C10C 0.4(9) . . . . ?
C2B B1B N2C C10C 117.0(7) . . . . ?
O1B B1B N2C C6C 47.1(8) . . . . ?
O3B B1B N2C C6C 171.2(5) . . . . ?
C2B B1B N2C C6C -72.3(7) . . . . ?
C5C N1C C1C C2C -1.1(9) . . . . ?
B2A N1C C1C C2C -178.0(6) . . . . ?
N1C C1C C2C C3C 0.8(9) . . . . ?
N1C C1C C2C B1C -175.2(5) . . . . ?
O1C B1C C2C C1C -31.7(8) . . . . ?
O3C B1C C2C C1C -158.3(5) . . . . ?
N2B B1C C2C C1C 85.4(6) . . . . ?
O1C B1C C2C C3C 152.6(6) . . . . ?
O3C B1C C2C C3C 26.0(8) . . . . ?
N2B B1C C2C C3C -90.3(7) . . . . ?
C1C C2C C3C C4C 0.2(10) . . . . ?
B1C C2C C3C C4C 176.1(7) . . . . ?
C2C C3C C4C C5C -0.7(13) . . . . ?
C1C N1C C5C C4C 0.5(11) . . . . ?
B2A N1C C5C C4C 177.3(7) . . . . ?
C3C C4C C5C N1C 0.4(13) . . . . ?
C10C N2C C6C C7C 4.8(10) . . . . ?
B1B N2C C6C C7C -166.8(6) . . . . ?
N2C C6C C7C C8C -4.0(10) . . . . ?
N2C C6C C7C B2C 168.0(6) . . . . ?
O1C B2C C7C C8C 124.0(7) . . . . ?
O2C B2C C7C C8C -2.3(9) . . . . ?
N2D B2C C7C C8C -117.1(7) . . . . ?
O1C B2C C7C C6C -47.0(8) . . . . ?
O2C B2C C7C C6C -173.3(5) . . . . ?
N2D B2C C7C C6C 72.0(7) . . . . ?
C6C C7C C8C C9C 0.4(11) . . . . ?
B2C C7C C8C C9C -171.0(8) . . . . ?
C7C C8C C9C C10C 1.9(14) . . . . ?
C6C N2C C10C C9C -2.0(11) . . . . ?
B1B N2C C10C C9C 168.9(8) . . . . ?
C8C C9C C10C N2C -1.1(14) . . . . ?
C15C N3C C11C C12C 2.2(13) . . . . ?
N3C C11C C12C C13C -2.7(12) . . . . ?
N3C C11C C12C B3C 173.3(8) . . . . ?
O3C B3C C12C C11C -150.9(7) . . . . ?
O2C B3C C12C C11C 28.3(10) . . . . ?
O3C B3C C12C C13C 24.7(10) . . . . ?
O2C B3C C12C C13C -156.1(7) . . . . ?
C11C C12C C13C C14C 0.3(12) . . . . ?
B3C C12C C13C C14C -175.4(8) . . . . ?
C12C C13C C14C C15C 2.1(13) . . . . ?
C11C N3C C15C C14C 0.6(14) . . . . ?
C13C C14C C15C N3C -2.7(14) . . . . ?
C10A N2A B1D O1D -133.1(6) . . . . ?
C6A N2A B1D O1D 45.7(7) . . . . ?
C10A N2A B1D O3D -8.6(8) . . . . ?
C6A N2A B1D O3D 170.2(5) . . . . ?
C10A N2A B1D C2D 108.2(6) . . . . ?
C6A N2A B1D C2D -73.0(6) . . . . ?
O2D B2D O1D B1D -34.2(8) . . . . ?
C7D B2D O1D B1D -158.2(5) . . . . ?
N1E B2D O1D B1D 85.7(6) . . . . ?
O3D B1D O1D B2D 34.9(8) . . . . ?
N2A B1D O1D B2D 155.8(5) . . . . ?
C2D B1D O1D B2D -87.6(6) . . . . ?
O3D B3D O2D B2D 6.6(9) . . . . ?
C12D B3D O2D B2D -171.8(5) . . . . ?
O1D B2D O2D B3D 12.9(8) . . . . ?
C7D B2D O2D B3D 138.2(5) . . . . ?
N1E B2D O2D B3D -107.6(6) . . . . ?
O2D B3D O3D B1D -5.7(9) . . . . ?
C12D B3D O3D B1D 172.7(5) . . . . ?
O1D B1D O3D B3D -14.5(8) . . . . ?
N2A B1D O3D B3D -135.5(5) . . . . ?
C2D B1D O3D B3D 108.8(6) . . . . ?
O1C B2C N2D C10D -171.6(6) . . . . ?
O2C B2C N2D C10D -47.1(8) . . . . ?
C7C B2C N2D C10D 68.6(7) . . . . ?
O1C B2C N2D C6D 9.2(8) . . . . ?
O2C B2C N2D C6D 133.8(5) . . . . ?
C7C B2C N2D C6D -110.5(6) . . . . ?
C5D N1D C1D C2D 3.7(9) . . . . ?
B2E N1D C1D C2D -174.9(6) . . . . ?
N1D C1D C2D C3D -4.1(9) . . . . ?
N1D C1D C2D B1D 172.3(6) . . . . ?
O1D B1D C2D C1D -38.8(8) . . . . ?
O3D B1D C2D C1D -164.6(5) . . . . ?
N2A B1D C2D C1D 78.8(6) . . . . ?
O1D B1D C2D C3D 137.2(6) . . . . ?
O3D B1D C2D C3D 11.4(9) . . . . ?
N2A B1D C2D C3D -105.2(7) . . . . ?
C1D C2D C3D C4D 1.2(10) . . . . ?
B1D C2D C3D C4D -174.9(7) . . . . ?
C2D C3D C4D C5D 1.6(12) . . . . ?
C1D N1D C5D C4D -0.4(10) . . . . ?
B2E N1D C5D C4D 178.1(7) . . . . ?
C3D C4D C5D N1D -2.0(12) . . . . ?
C10D N2D C6D C7D 1.0(9) . . . . ?
B2C N2D C6D C7D -179.9(5) . . . . ?
N2D C6D C7D C8D -0.8(9) . . . . ?
N2D C6D C7D B2D -179.9(5) . . . . ?
O1D B2D C7D C8D 172.9(6) . . . . ?
O2D B2D C7D C8D 45.4(8) . . . . ?
N1E B2D C7D C8D -69.5(7) . . . . ?
O1D B2D C7D C6D -8.1(8) . . . . ?
O2D B2D C7D C6D -135.5(6) . . . . ?
N1E B2D C7D C6D 109.6(6) . . . . ?
C6D C7D C8D C9D 0.1(10) . . . . ?
B2D C7D C8D C9D 179.2(7) . . . . ?
C7D C8D C9D C10D 0.4(13) . . . . ?
C6D N2D C10D C9D -0.4(10) . . . . ?
B2C N2D C10D C9D -179.6(7) . . . . ?
C8D C9D C10D N2D -0.2(13) . . . . ?
C15D N3D C11D C12D 2.5(13) . . . . ?
N3D C11D C12D C13D -1.8(11) . . . . ?
N3D C11D C12D B3D -177.4(7) . . . . ?
O2D B3D C12D C11D -175.1(6) . . . . ?
O3D B3D C12D C11D 6.4(9) . . . . ?
O2D B3D C12D C13D 9.6(9) . . . . ?
O3D B3D C12D C13D -168.8(6) . . . . ?
C11D C12D C13D C14D 0.1(10) . . . . ?
B3D C12D C13D C14D 175.6(6) . . . . ?
C12D C13D C14D C15D 0.8(12) . . . . ?
C11D N3D C15D C14D -1.4(13) . . . . ?
C13D C14D C15D N3D -0.1(14) . . . . ?
C5B N1B B1E O1E -174.3(6) . . . . ?
C1B N1B B1E O1E 7.8(8) . . . . ?
C5B N1B B1E O3E -48.8(8) . . . . ?
C1B N1B B1E O3E 133.3(6) . . . . ?
C5B N1B B1E C2E 66.2(8) . . . . ?
C1B N1B B1E C2E -111.6(6) . . . . ?
C5D N1D B2E O1E -138.0(6) . . . . ?
C1D N1D B2E O1E 40.4(8) . . . . ?
C5D N1D B2E O2E -13.3(9) . . . . ?
C1D N1D B2E O2E 165.1(5) . . . . ?
C5D N1D B2E C7E 104.0(7) . . . . ?
C1D N1D B2E C7E -77.6(6) . . . . ?
O1D B2D N1E C5E -123.8(7) . . . . ?
O2D B2D N1E C5E 0.8(9) . . . . ?
C7D B2D N1E C5E 116.7(7) . . . . ?
O1D B2D N1E C1E 48.0(7) . . . . ?
O2D B2D N1E C1E 172.5(5) . . . . ?
C7D B2D N1E C1E -71.5(7) . . . . ?
O1A B1A N2E C6E -33.3(8) . . . . ?
O3A B1A N2E C6E -159.7(5) . . . . ?
C2A B1A N2E C6E 87.1(7) . . . . ?
O1A B1A N2E C10E 146.2(7) . . . . ?
O3A B1A N2E C10E 19.8(9) . . . . ?
C2A B1A N2E C10E -93.4(7) . . . . ?
O3E B1E O1E B2E 37.3(8) . . . . ?
N1B B1E O1E B2E 159.5(5) . . . . ?
C2E B1E O1E B2E -84.5(6) . . . . ?
O2E B2E O1E B1E -35.6(8) . . . . ?
C7E B2E O1E B1E -160.3(5) . . . . ?
N1D B2E O1E B1E 84.9(6) . . . . ?
O3E B3E O2E B2E 2.1(9) . . . . ?
C12E B3E O2E B2E -176.9(5) . . . . ?
O1E B2E O2E B3E 15.3(8) . . . . ?
C7E B2E O2E B3E 139.8(5) . . . . ?
N1D B2E O2E B3E -106.4(6) . . . . ?
O2E B3E O3E B1E -0.2(9) . . . . ?
C12E B3E O3E B1E 178.8(6) . . . . ?
O1E B1E O3E B3E -18.9(8) . . . . ?
N1B B1E O3E B3E -141.9(6) . . . . ?
C2E B1E O3E B3E 104.7(6) . . . . ?
C5E N1E C1E C2E 5.5(10) . . . . ?
B2D N1E C1E C2E -167.0(6) . . . . ?
N1E C1E C2E C3E -5.2(10) . . . . ?
N1E C1E C2E B1E 166.0(6) . . . . ?
O1E B1E C2E C3E 123.0(8) . . . . ?
O3E B1E C2E C3E -2.7(10) . . . . ?
N1B B1E C2E C3E -118.2(8) . . . . ?
O1E B1E C2E C1E -47.2(8) . . . . ?
O3E B1E C2E C1E -172.9(5) . . . . ?
N1B B1E C2E C1E 71.6(7) . . . . ?
C1E C2E C3E C4E 2.2(13) . . . . ?
B1E C2E C3E C4E -168.5(9) . . . . ?
C2E C3E C4E C5E -0.1(18) . . . . ?
C1E N1E C5E C4E -2.9(13) . . . . ?
B2D N1E C5E C4E 169.2(9) . . . . ?
C3E C4E C5E N1E 0.5(18) . . . . ?
C10E N2E C6E C7E -0.9(9) . . . . ?
B1A N2E C6E C7E 178.6(6) . . . . ?
N2E C6E C7E C8E 0.5(9) . . . . ?
N2E C6E C7E B2E -176.8(5) . . . . ?
O1E B2E C7E C8E 145.1(6) . . . . ?
O2E B2E C7E C8E 18.0(8) . . . . ?
N1D B2E C7E C8E -97.1(7) . . . . ?
O1E B2E C7E C6E -37.8(7) . . . . ?
O2E B2E C7E C6E -164.9(5) . . . . ?
N1D B2E C7E C6E 80.0(6) . . . . ?
C6E C7E C8E C9E 0.7(11) . . . . ?
B2E C7E C8E C9E 178.0(8) . . . . ?
C7E C8E C9E C10E -1.5(15) . . . . ?
C6E N2E C10E C9E 0.1(12) . . . . ?
B1A N2E C10E C9E -179.4(8) . . . . ?
C8E C9E C10E N2E 1.1(15) . . . . ?
C15E N3E C11E C12E -1.4(15) . . . . ?
N3E C11E C12E C13E 0.5(13) . . . . ?
N3E C11E C12E B3E 176.9(8) . . . . ?
O3E B3E C12E C11E -163.5(7) . . . . ?
O2E B3E C12E C11E 15.6(10) . . . . ?
O3E B3E C12E C13E 12.7(10) . . . . ?
O2E B3E C12E C13E -168.2(7) . . . . ?
C11E C12E C13E C14E -1.0(12) . . . . ?
B3E C12E C13E C14E -177.3(8) . . . . ?
C12E C13E C14E C15E 2.4(15) . . . . ?
C13E C14E C15E N3E -3.6(18) . . . . ?
C11E N3E C15E C14E 3.0(18) . . . . ?
