#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:05:27 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180286 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/00/7150025.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_7150025
loop_
_publ_author_name
'Danila, Crenguta'
'Bolte, Michael'
'Böhmer, Volker'
_publ_section_title
;
 1,3-Alternate calix[4]arenes, selectively functionalized by amino
 groups.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              172
_journal_page_last               184
_journal_paper_doi               10.1039/b414173c
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C64 H64 N4 O12'
_chemical_formula_weight         1081.19
_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                111.121(4)
_cell_angle_beta                 92.666(4)
_cell_angle_gamma                99.425(4)
_cell_formula_units_Z            2
_cell_length_a                   14.1953(7)
_cell_length_b                   14.6587(7)
_cell_length_c                   15.3671(7)
_cell_measurement_reflns_used    72015
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.5
_cell_volume                     2923.2(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62074
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.9571
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.46
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         17077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0511
_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)+(0.0786P)²+0.5314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                14241
_reflns_number_total             17077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414173c.txt
_cod_data_source_block           boeh7n
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_cell_volume        2923.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150025
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
C1 C 0.97712(8) 0.61245(8) 0.68166(8) 0.0294(2) Uani 1 1 d . . .
H1A H 1.0320 0.6125 0.6441 0.035 Uiso 1 1 calc R . .
H1B H 1.0019 0.6479 0.7489 0.035 Uiso 1 1 calc R . .
C11 C 0.90383(8) 0.66496(8) 0.65382(7) 0.02777(19) Uani 1 1 d . . .
C12 C 0.82552(7) 0.68351(7) 0.70575(7) 0.02626(18) Uani 1 1 d . . .
C13 C 0.74348(8) 0.70359(8) 0.66758(7) 0.02752(19) Uani 1 1 d . . .
C14 C 0.74692(8) 0.72025(9) 0.58362(8) 0.0325(2) Uani 1 1 d . . .
H14 H 0.6928 0.7378 0.5594 0.039 Uiso 1 1 calc R . .
C15 C 0.82756(9) 0.71186(9) 0.53390(8) 0.0342(2) Uani 1 1 d . A .
C16 C 0.90377(8) 0.68083(9) 0.56948(8) 0.0319(2) Uani 1 1 d . . .
H16 H 0.9574 0.6702 0.5350 0.038 Uiso 1 1 calc R . .
C17 C 0.82926(12) 0.72770(15) 0.44050(11) 0.0535(4) Uani 1 1 d . . .
C171 C 0.7478(4) 0.7670(7) 0.4166(5) 0.069(2) Uani 0.471(8) 1 d P A 1
H17A H 0.7419 0.8274 0.4693 0.104 Uiso 0.471(8) 1 calc PR A 1
H17B H 0.6887 0.7169 0.4038 0.104 Uiso 0.471(8) 1 calc PR A 1
H17C H 0.7581 0.7830 0.3607 0.104 Uiso 0.471(8) 1 calc PR A 1
C172 C 0.8431(8) 0.6359(6) 0.3644(3) 0.110(4) Uani 0.471(8) 1 d P A 1
H17D H 0.8980 0.6124 0.3843 0.166 Uiso 0.471(8) 1 calc PR A 1
H17E H 0.8553 0.6501 0.3079 0.166 Uiso 0.471(8) 1 calc PR A 1
H17F H 0.7850 0.5842 0.3506 0.166 Uiso 0.471(8) 1 calc PR A 1
C173 C 0.9237(4) 0.8094(9) 0.4507(6) 0.106(3) Uani 0.471(8) 1 d P A 1
H17G H 0.9806 0.7864 0.4667 0.159 Uiso 0.471(8) 1 calc PR A 1
H17H H 0.9192 0.8726 0.5004 0.159 Uiso 0.471(8) 1 calc PR A 1
H17I H 0.9288 0.8192 0.3911 0.159 Uiso 0.471(8) 1 calc PR A 1
C174 C 0.7849(11) 0.8150(11) 0.4444(8) 0.186(7) Uani 0.529(8) 1 d P A 2
H17J H 0.7232 0.8100 0.4700 0.279 Uiso 0.529(8) 1 calc PR A 2
H17K H 0.7745 0.8152 0.3809 0.279 Uiso 0.529(8) 1 calc PR A 2
H17L H 0.8281 0.8770 0.4847 0.279 Uiso 0.529(8) 1 calc PR A 2
C175 C 0.7602(5) 0.6279(7) 0.3638(3) 0.118(3) Uani 0.529(8) 1 d P A 2
H17M H 0.6956 0.6211 0.3835 0.176 Uiso 0.529(8) 1 calc PR A 2
H17N H 0.7869 0.5691 0.3598 0.176 Uiso 0.529(8) 1 calc PR A 2
H17O H 0.7567 0.6336 0.3022 0.176 Uiso 0.529(8) 1 calc PR A 2
C176 C 0.9224(3) 0.7307(5) 0.4041(3) 0.0684(16) Uani 0.529(8) 1 d P A 2
H17P H 0.9469 0.6708 0.4004 0.103 Uiso 0.529(8) 1 calc PR A 2
H17Q H 0.9677 0.7900 0.4461 0.103 Uiso 0.529(8) 1 calc PR A 2
H17R H 0.9151 0.7332 0.3413 0.103 Uiso 0.529(8) 1 calc PR A 2
O12 O 0.82416(6) 0.67246(6) 0.79104(5) 0.02914(15) Uani 1 1 d . . .
C121 C 0.89506(8) 0.74392(8) 0.86541(7) 0.0309(2) Uani 1 1 d . . .
H12A H 0.9460 0.7753 0.8375 0.037 Uiso 1 1 calc R . .
H12B H 0.9253 0.7087 0.8999 0.037 Uiso 1 1 calc R . .
C122 C 0.85055(9) 0.82449(9) 0.93377(8) 0.0331(2) Uani 1 1 d . . .
H12C H 0.8943 0.8571 0.9930 0.040 Uiso 1 1 calc R . .
H12D H 0.7894 0.7929 0.9484 0.040 Uiso 1 1 calc R . .
C123 C 0.83082(9) 0.90379(8) 0.89674(8) 0.0333(2) Uani 1 1 d . . .
H12E H 0.8921 0.9383 0.8851 0.040 Uiso 1 1 calc R . .
H12F H 0.7887 0.8717 0.8364 0.040 Uiso 1 1 calc R . .
N123 N 0.78457(7) 0.97624(7) 0.96417(7) 0.0340(2) Uani 1 1 d . . .
C181 C 0.68752(9) 0.95724(9) 0.97622(8) 0.0340(2) Uani 1 1 d . . .
O181 O 0.62981(7) 0.88443(8) 0.92626(8) 0.0499(3) Uani 1 1 d . . .
C182 C 0.67311(9) 1.04332(9) 1.05939(8) 0.0337(2) Uani 1 1 d . . .
C183 C 0.59161(10) 1.06106(11) 1.10393(10) 0.0439(3) Uani 1 1 d . . .
H183 H 0.5321 1.0152 1.0819 0.053 Uiso 1 1 calc R . .
C184 C 0.60050(12) 1.14900(12) 1.18242(10) 0.0461(3) Uani 1 1 d . . .
H184 H 0.5458 1.1637 1.2143 0.055 Uiso 1 1 calc R . .
C185 C 0.68710(12) 1.21517(11) 1.21472(9) 0.0474(3) Uani 1 1 d . . .
H185 H 0.6909 1.2746 1.2682 0.057 Uiso 1 1 calc R . .
C186 C 0.76933(11) 1.19621(11) 1.17016(10) 0.0482(3) Uani 1 1 d . . .
H186 H 0.8291 1.2414 1.1926 0.058 Uiso 1 1 calc R . .
C187 C 0.76034(9) 1.10926(9) 1.09211(9) 0.0367(2) Uani 1 1 d . . .
C188 C 0.83356(9) 1.06608(10) 1.03207(10) 0.0413(3) Uani 1 1 d . . .
O188 O 0.91843(8) 1.09832(9) 1.03777(11) 0.0710(4) Uani 1 1 d . . .
C2 C 0.65010(7) 0.69067(8) 0.70972(7) 0.02789(19) Uani 1 1 d . . .
H2A H 0.6055 0.7278 0.6916 0.033 Uiso 1 1 calc R . .
H2B H 0.6627 0.7175 0.7791 0.033 Uiso 1 1 calc R . .
C21 C 0.60484(7) 0.57978(8) 0.67378(7) 0.02676(19) Uani 1 1 d . . .
C22 C 0.56434(8) 0.53414(8) 0.73334(7) 0.02768(19) Uani 1 1 d . . .
C23 C 0.53069(8) 0.43054(8) 0.70209(8) 0.0300(2) Uani 1 1 d . . .
C24 C 0.53282(8) 0.37257(8) 0.60805(8) 0.0330(2) Uani 1 1 d . . .
H24 H 0.5094 0.3026 0.5848 0.040 Uiso 1 1 calc R . .
C25 C 0.56958(8) 0.41846(8) 0.54899(8) 0.0317(2) Uani 1 1 d . . .
C26 C 0.60687(8) 0.51956(8) 0.58009(7) 0.0297(2) Uani 1 1 d . . .
H26 H 0.6337 0.5479 0.5379 0.036 Uiso 1 1 calc R . .
N25 N 0.57212(8) 0.35686(8) 0.45007(7) 0.0398(2) Uani 1 1 d . . .
O251 O 0.61674(9) 0.39494(9) 0.40114(7) 0.0563(3) Uani 1 1 d . . .
O252 O 0.52775(10) 0.27010(8) 0.41965(8) 0.0559(3) Uani 1 1 d . . .
O22 O 0.56120(6) 0.58995(6) 0.82645(6) 0.03245(17) Uani 1 1 d . . .
C221 C 0.48783(10) 0.64963(12) 0.84414(10) 0.0452(3) Uani 1 1 d . . .
H22A H 0.4333 0.6176 0.7939 0.054 Uiso 1 1 calc R . .
H22B H 0.5141 0.7163 0.8437 0.054 Uiso 1 1 calc R . .
C222 C 0.4542(2) 0.6602(2) 0.9348(2) 0.1002(10) Uani 1 1 d . . .
H222 H 0.4319 0.5987 0.9418 0.120 Uiso 1 1 calc R . .
C223 C 0.44940(19) 0.73452(19) 1.00394(13) 0.0783(7) Uani 1 1 d . . .
H22C H 0.4701 0.7992 1.0031 0.094 Uiso 1 1 calc R . .
H22D H 0.4250 0.7272 1.0581 0.094 Uiso 1 1 calc R . .
C3 C 0.50094(8) 0.37883(9) 0.76920(9) 0.0339(2) Uani 1 1 d . . .
H3A H 0.5016 0.4291 0.8330 0.041 Uiso 1 1 calc R . .
H3B H 0.4349 0.3390 0.7481 0.041 Uiso 1 1 calc R . .
C31 C 0.57090(8) 0.31127(8) 0.77123(8) 0.0301(2) Uani 1 1 d . . .
C32 C 0.66774(8) 0.35264(8) 0.80161(7) 0.0288(2) Uani 1 1 d . . .
C33 C 0.73716(8) 0.29295(8) 0.78929(8) 0.0307(2) Uani 1 1 d . . .
C34 C 0.70627(9) 0.18974(9) 0.75296(8) 0.0334(2) Uani 1 1 d . . .
H34 H 0.7527 0.1484 0.7459 0.040 Uiso 1 1 calc R . .
C35 C 0.60888(9) 0.14498(8) 0.72657(8) 0.0324(2) Uani 1 1 d . . .
C36 C 0.54275(9) 0.20741(8) 0.73460(8) 0.0321(2) Uani 1 1 d . . .
H36 H 0.4767 0.1786 0.7146 0.039 Uiso 1 1 calc R . .
C37 C 0.57929(11) 0.03076(9) 0.68690(10) 0.0427(3) Uani 1 1 d . . .
C371 C 0.61954(17) -0.01088(14) 0.59258(15) 0.0760(6) Uani 1 1 d . . .
H37A H 0.6010 -0.0837 0.5666 0.114 Uiso 1 1 calc R . .
H37B H 0.6898 0.0085 0.6021 0.114 Uiso 1 1 calc R . .
H37C H 0.5936 0.0160 0.5488 0.114 Uiso 1 1 calc R . .
C372 C 0.62114(14) -0.01045(13) 0.75616(17) 0.0659(5) Uani 1 1 d . . .
H37D H 0.6024 -0.0833 0.7311 0.099 Uiso 1 1 calc R . .
H37E H 0.5963 0.0171 0.8167 0.099 Uiso 1 1 calc R . .
H37F H 0.6914 0.0087 0.7647 0.099 Uiso 1 1 calc R . .
C373 C 0.46981(12) -0.00390(11) 0.67165(13) 0.0518(3) Uani 1 1 d . . .
H37G H 0.4540 -0.0769 0.6463 0.078 Uiso 1 1 calc R . .
H37H H 0.4420 0.0212 0.6272 0.078 Uiso 1 1 calc R . .
H37I H 0.4435 0.0219 0.7317 0.078 Uiso 1 1 calc R . .
O32 O 0.69794(6) 0.45563(6) 0.84005(6) 0.03102(16) Uani 1 1 d . . .
C321 C 0.69340(10) 0.49394(9) 0.93964(8) 0.0359(2) Uani 1 1 d . . .
H32A H 0.7239 0.4541 0.9687 0.043 Uiso 1 1 calc R . .
H32B H 0.6255 0.4894 0.9526 0.043 Uiso 1 1 calc R . .
C322 C 0.74524(10) 0.60131(9) 0.98074(8) 0.0364(2) Uani 1 1 d . . .
H32C H 0.7133 0.6415 0.9533 0.044 Uiso 1 1 calc R . .
H32D H 0.8125 0.6060 0.9656 0.044 Uiso 1 1 calc R . .
C323 C 0.74402(11) 0.64154(10) 1.08719(9) 0.0443(3) Uani 1 1 d . . .
H32E H 0.6765 0.6381 1.1013 0.053 Uiso 1 1 calc R . .
H32F H 0.7729 0.5984 1.1133 0.053 Uiso 1 1 calc R . .
N323 N 0.79613(8) 0.74419(8) 1.13345(7) 0.0378(2) Uani 1 1 d . . .
C381 C 0.75171(10) 0.82668(11) 1.17027(10) 0.0459(3) Uani 1 1 d . . .
O381 O 0.66616(9) 0.82258(11) 1.16764(11) 0.0784(5) Uani 1 1 d . . .
C382 C 0.83181(10) 0.91480(10) 1.21247(9) 0.0394(3) Uani 1 1 d . . .
C383 C 0.82906(13) 1.01486(12) 1.25838(12) 0.0538(4) Uani 1 1 d . . .
H383 H 0.7699 1.0374 1.2677 0.065 Uiso 1 1 calc R . .
C384 C 0.91731(14) 1.08080(11) 1.29018(12) 0.0563(4) Uani 1 1 d . . .
H384 H 0.9183 1.1499 1.3218 0.068 Uiso 1 1 calc R . .
C385 C 1.00354(13) 1.04767(12) 1.27657(12) 0.0541(4) Uani 1 1 d . . .
H385 H 1.0624 1.0945 1.2991 0.065 Uiso 1 1 calc R . .
C386 C 1.00548(11) 0.94678(11) 1.23040(11) 0.0483(3) Uani 1 1 d . . .
H386 H 1.0645 0.9239 1.2209 0.058 Uiso 1 1 calc R . .
C387 C 0.91803(9) 0.88152(9) 1.19913(8) 0.0360(2) Uani 1 1 d . . .
C388 C 0.89592(10) 0.77109(9) 1.14897(9) 0.0376(2) Uani 1 1 d . . .
O388 O 0.95041(9) 0.71373(8) 1.12596(9) 0.0561(3) Uani 1 1 d . . .
C4 C 0.84211(8) 0.34109(9) 0.80330(9) 0.0335(2) Uani 1 1 d . . .
H4A H 0.8826 0.2927 0.8051 0.040 Uiso 1 1 calc R . .
H4B H 0.8568 0.3989 0.8637 0.040 Uiso 1 1 calc R . .
C41 C 0.86378(8) 0.37524(8) 0.72237(8) 0.0301(2) Uani 1 1 d . . .
C42 C 0.91633(7) 0.47049(8) 0.73753(7) 0.02809(19) Uani 1 1 d . . .
C43 C 0.92881(7) 0.50581(8) 0.66414(7) 0.02817(19) Uani 1 1 d . . .
C44 C 0.89103(8) 0.44192(9) 0.57317(8) 0.0314(2) Uani 1 1 d . . .
H44 H 0.8987 0.4633 0.5220 0.038 Uiso 1 1 calc R . .
C45 C 0.84221(8) 0.34681(9) 0.55843(8) 0.0337(2) Uani 1 1 d . . .
C46 C 0.82679(9) 0.31282(9) 0.63078(8) 0.0343(2) Uani 1 1 d . . .
H46 H 0.7914 0.2476 0.6181 0.041 Uiso 1 1 calc R . .
N45 N 0.80499(9) 0.27899(9) 0.46210(8) 0.0441(3) Uani 1 1 d . . .
O451 O 0.82907(9) 0.30422(10) 0.39772(7) 0.0594(3) Uani 1 1 d . . .
O452 O 0.75283(13) 0.19938(11) 0.44925(9) 0.0826(5) Uani 1 1 d . . .
O42 O 0.95348(6) 0.53373(6) 0.82743(6) 0.03212(16) Uani 1 1 d . . .
C421 C 1.04731(10) 0.52018(11) 0.85533(11) 0.0456(3) Uani 1 1 d . . .
H42A H 1.0909 0.5217 0.8072 0.055 Uiso 1 1 calc R . .
H42B H 1.0422 0.4551 0.8625 0.055 Uiso 1 1 calc R . .
C422 C 1.08500(12) 0.60211(13) 0.94552(11) 0.0531(4) Uani 1 1 d . . .
H422 H 1.0449 0.6137 0.9947 0.064 Uiso 1 1 calc R . .
C423 C 1.16922(17) 0.65962(17) 0.96258(16) 0.0777(7) Uani 1 1 d . . .
H42C H 1.2112 0.6502 0.9151 0.093 Uiso 1 1 calc R . .
H42D H 1.1888 0.7111 1.0226 0.093 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C43 C1 C11 108.83(9) . . ?
C43 C1 H1A 109.9 . . ?
C11 C1 H1A 109.9 . . ?
C43 C1 H1B 109.9 . . ?
C11 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C16 C11 C12 118.45(10) . . ?
C16 C11 C1 121.37(9) . . ?
C12 C11 C1 119.37(9) . . ?
O12 C12 C13 118.71(9) . . ?
O12 C12 C11 120.47(9) . . ?
C13 C12 C11 120.50(9) . . ?
C14 C13 C12 118.56(10) . . ?
C14 C13 C2 121.82(10) . . ?
C12 C13 C2 118.91(9) . . ?
C13 C14 C15 122.26(10) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 117.00(10) . . ?
C16 C15 C17 121.17(11) . . ?
C14 C15 C17 121.66(11) . . ?
C11 C16 C15 122.44(10) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C176 C17 C171 127.6(3) . . ?
C176 C17 C172 63.4(4) . . ?
C171 C17 C172 112.9(4) . . ?
C176 C17 C174 112.7(5) . . ?
C171 C17 C174 30.2(8) . . ?
C172 C17 C174 134.7(5) . . ?
C176 C17 C15 115.17(18) . . ?
C171 C17 C15 114.4(3) . . ?
C172 C17 C15 110.2(2) . . ?
C174 C17 C15 111.1(3) . . ?
C176 C17 C173 42.3(4) . . ?
C171 C17 C173 106.3(5) . . ?
C172 C17 C173 105.2(5) . . ?
C174 C17 C173 79.3(6) . . ?
C15 C17 C173 107.2(2) . . ?
C176 C17 C175 104.7(3) . . ?
C171 C17 C175 77.7(5) . . ?
C172 C17 C175 43.5(4) . . ?
C174 C17 C175 107.3(7) . . ?
C15 C17 C175 105.0(2) . . ?
C173 C17 C175 142.0(4) . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C17 C174 H17J 109.5 . . ?
C17 C174 H17K 109.5 . . ?
H17J C174 H17K 109.5 . . ?
C17 C174 H17L 109.5 . . ?
H17J C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
C17 C175 H17M 109.5 . . ?
C17 C175 H17N 109.5 . . ?
H17M C175 H17N 109.5 . . ?
C17 C175 H17O 109.5 . . ?
H17M C175 H17O 109.5 . . ?
H17N C175 H17O 109.5 . . ?
C17 C176 H17P 109.5 . . ?
C17 C176 H17Q 109.5 . . ?
H17P C176 H17Q 109.5 . . ?
C17 C176 H17R 109.5 . . ?
H17P C176 H17R 109.5 . . ?
H17Q C176 H17R 109.5 . . ?
C12 O12 C121 115.20(8) . . ?
O12 C121 C122 111.77(9) . . ?
O12 C121 H12A 109.3 . . ?
C122 C121 H12A 109.3 . . ?
O12 C121 H12B 109.3 . . ?
C122 C121 H12B 109.3 . . ?
H12A C121 H12B 107.9 . . ?
C121 C122 C123 113.57(9) . . ?
C121 C122 H12C 108.9 . . ?
C123 C122 H12C 108.9 . . ?
C121 C122 H12D 108.9 . . ?
C123 C122 H12D 108.9 . . ?
H12C C122 H12D 107.7 . . ?
N123 C123 C122 110.59(10) . . ?
N123 C123 H12E 109.5 . . ?
C122 C123 H12E 109.5 . . ?
N123 C123 H12F 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12E C123 H12F 108.1 . . ?
C181 N123 C188 111.86(10) . . ?
C181 N123 C123 123.22(10) . . ?
C188 N123 C123 124.39(10) . . ?
O181 C181 N123 124.57(11) . . ?
O181 C181 C182 129.48(12) . . ?
N123 C181 C182 105.95(10) . . ?
C183 C182 C187 121.56(12) . . ?
C183 C182 C181 130.25(12) . . ?
C187 C182 C181 108.17(10) . . ?
C182 C183 C184 117.22(14) . . ?
C182 C183 H183 121.4 . . ?
C184 C183 H183 121.4 . . ?
C185 C184 C183 121.34(13) . . ?
C185 C184 H184 119.3 . . ?
C183 C184 H184 119.3 . . ?
C184 C185 C186 121.15(12) . . ?
C184 C185 H185 119.4 . . ?
C186 C185 H185 119.4 . . ?
C187 C186 C185 117.47(14) . . ?
C187 C186 H186 121.3 . . ?
C185 C186 H186 121.3 . . ?
C186 C187 C182 121.26(12) . . ?
C186 C187 C188 130.63(13) . . ?
C182 C187 C188 108.07(10) . . ?
O188 C188 N123 124.63(12) . . ?
O188 C188 C187 129.44(12) . . ?
N123 C188 C187 105.93(10) . . ?
C13 C2 C21 109.04(8) . . ?
C13 C2 H2A 109.9 . . ?
C21 C2 H2A 109.9 . . ?
C13 C2 H2B 109.9 . . ?
C21 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C26 C21 C22 117.91(10) . . ?
C26 C21 C2 119.92(10) . . ?
C22 C21 C2 122.10(9) . . ?
O22 C22 C21 120.25(10) . . ?
O22 C22 C23 117.69(10) . . ?
C21 C22 C23 121.96(10) . . ?
C24 C23 C22 118.73(11) . . ?
C24 C23 C3 118.86(10) . . ?
C22 C23 C3 122.16(10) . . ?
C25 C24 C23 118.96(10) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 122.67(10) . . ?
C26 C25 N25 118.60(11) . . ?
C24 C25 N25 118.70(11) . . ?
C25 C26 C21 119.65(11) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
O251 N25 O252 123.14(11) . . ?
O251 N25 C25 118.47(11) . . ?
O252 N25 C25 118.37(12) . . ?
C22 O22 C221 114.92(9) . . ?
O22 C221 C222 110.21(15) . . ?
O22 C221 H22A 109.6 . . ?
C222 C221 H22A 109.6 . . ?
O22 C221 H22B 109.6 . . ?
C222 C221 H22B 109.6 . . ?
H22A C221 H22B 108.1 . . ?
C223 C222 C221 131.5(2) . . ?
C223 C222 H222 114.2 . . ?
C221 C222 H222 114.2 . . ?
C222 C223 H22C 120.0 . . ?
C222 C223 H22D 120.0 . . ?
H22C C223 H22D 120.0 . . ?
C31 C3 C23 108.87(9) . . ?
C31 C3 H3A 109.9 . . ?
C23 C3 H3A 109.9 . . ?
C31 C3 H3B 109.9 . . ?
C23 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C32 C31 C36 118.49(10) . . ?
C32 C31 C3 119.43(10) . . ?
C36 C31 C3 121.77(10) . . ?
O32 C32 C31 120.00(10) . . ?
O32 C32 C33 118.48(10) . . ?
C31 C32 C33 121.41(10) . . ?
C34 C33 C32 118.21(11) . . ?
C34 C33 C4 122.11(10) . . ?
C32 C33 C4 119.18(10) . . ?
C33 C34 C35 122.09(11) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C36 C35 C34 117.63(10) . . ?
C36 C35 C37 122.66(11) . . ?
C34 C35 C37 119.67(11) . . ?
C35 C36 C31 121.90(11) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C373 C37 C371 108.89(14) . . ?
C373 C37 C35 112.03(11) . . ?
C371 C37 C35 108.80(12) . . ?
C373 C37 C372 108.33(13) . . ?
C371 C37 C372 109.49(16) . . ?
C35 C37 C372 109.27(12) . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C37 C373 H37G 109.5 . . ?
C37 C373 H37H 109.5 . . ?
H37G C373 H37H 109.5 . . ?
C37 C373 H37I 109.5 . . ?
H37G C373 H37I 109.5 . . ?
H37H C373 H37I 109.5 . . ?
C32 O32 C321 111.12(8) . . ?
O32 C321 C322 108.99(10) . . ?
O32 C321 H32A 109.9 . . ?
C322 C321 H32A 109.9 . . ?
O32 C321 H32B 109.9 . . ?
C322 C321 H32B 109.9 . . ?
H32A C321 H32B 108.3 . . ?
C321 C322 C323 109.35(10) . . ?
C321 C322 H32C 109.8 . . ?
C323 C322 H32C 109.8 . . ?
C321 C322 H32D 109.8 . . ?
C323 C322 H32D 109.8 . . ?
H32C C322 H32D 108.3 . . ?
N323 C323 C322 113.13(11) . . ?
N323 C323 H32E 109.0 . . ?
C322 C323 H32E 109.0 . . ?
N323 C323 H32F 109.0 . . ?
C322 C323 H32F 109.0 . . ?
H32E C323 H32F 107.8 . . ?
C388 N323 C381 112.13(11) . . ?
C388 N323 C323 123.73(11) . . ?
C381 N323 C323 124.10(12) . . ?
O381 C381 N323 124.83(14) . . ?
O381 C381 C382 129.56(14) . . ?
N323 C381 C382 105.60(12) . . ?
C387 C382 C383 121.75(14) . . ?
C387 C382 C381 108.10(11) . . ?
C383 C382 C381 130.14(14) . . ?
C382 C383 C384 116.84(15) . . ?
C382 C383 H383 121.6 . . ?
C384 C383 H383 121.6 . . ?
C385 C384 C383 121.46(14) . . ?
C385 C384 H384 119.3 . . ?
C383 C384 H384 119.3 . . ?
C384 C385 C386 121.23(15) . . ?
C384 C385 H385 119.4 . . ?
C386 C385 H385 119.4 . . ?
C387 C386 C385 117.26(15) . . ?
C387 C386 H386 121.4 . . ?
C385 C386 H386 121.4 . . ?
C386 C387 C382 121.46(12) . . ?
C386 C387 C388 130.27(13) . . ?
C382 C387 C388 108.27(11) . . ?
O388 C388 N323 124.98(13) . . ?
O388 C388 C387 129.14(13) . . ?
N323 C388 C387 105.88(11) . . ?
C33 C4 C41 108.92(9) . . ?
C33 C4 H4A 109.9 . . ?
C41 C4 H4A 109.9 . . ?
C33 C4 H4B 109.9 . . ?
C41 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C46 C41 C42 118.28(10) . . ?
C46 C41 C4 119.74(10) . . ?
C42 C41 C4 121.90(10) . . ?
O42 C42 C41 119.43(10) . . ?
O42 C42 C43 118.38(10) . . ?
C41 C42 C43 122.12(10) . . ?
C44 C43 C42 118.40(10) . . ?
C44 C43 C1 119.27(10) . . ?
C42 C43 C1 122.25(10) . . ?
C45 C44 C43 119.03(11) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 122.82(11) . . ?
C44 C45 N45 118.71(11) . . ?
C46 C45 N45 118.47(11) . . ?
C45 C46 C41 119.26(11) . . ?
C45 C46 H46 120.4 . . ?
C41 C46 H46 120.4 . . ?
O451 N45 O452 122.55(12) . . ?
O451 N45 C45 118.22(11) . . ?
O452 N45 C45 119.21(12) . . ?
C42 O42 C421 113.22(9) . . ?
O42 C421 C422 107.50(12) . . ?
O42 C421 H42A 110.2 . . ?
C422 C421 H42A 110.2 . . ?
O42 C421 H42B 110.2 . . ?
C422 C421 H42B 110.2 . . ?
H42A C421 H42B 108.5 . . ?
C423 C422 C421 124.6(2) . . ?
C423 C422 H422 117.7 . . ?
C421 C422 H422 117.7 . . ?
C422 C423 H42C 120.0 . . ?
C422 C423 H42D 120.0 . . ?
H42C C423 H42D 120.0 . . ?
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
C1 C43 1.5215(15) . ?
C1 C11 1.5219(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 C16 1.3969(15) . ?
C11 C12 1.4042(14) . ?
C12 O12 1.3780(12) . ?
C12 C13 1.3999(15) . ?
C13 C14 1.3985(15) . ?
C13 C2 1.5160(15) . ?
C14 C15 1.4032(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.4006(16) . ?
C15 C17 1.5350(17) . ?
C16 H16 0.9500 . ?
C17 C176 1.459(4) . ?
C17 C171 1.461(6) . ?
C17 C172 1.480(5) . ?
C17 C174 1.501(9) . ?
C17 C173 1.605(6) . ?
C17 C175 1.634(6) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C175 H17M 0.9800 . ?
C175 H17N 0.9800 . ?
C175 H17O 0.9800 . ?
C176 H17P 0.9800 . ?
C176 H17Q 0.9800 . ?
C176 H17R 0.9800 . ?
O12 C121 1.4496(13) . ?
C121 C122 1.5197(15) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.5239(17) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 N123 1.4599(14) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
N123 C181 1.3946(15) . ?
N123 C188 1.3961(15) . ?
C181 O181 1.2101(15) . ?
C181 C182 1.4880(16) . ?
C182 C183 1.3851(17) . ?
C182 C187 1.3857(18) . ?
C183 C184 1.394(2) . ?
C183 H183 0.9500 . ?
C184 C185 1.380(2) . ?
C184 H184 0.9500 . ?
C185 C186 1.397(2) . ?
C185 H185 0.9500 . ?
C186 C187 1.3820(16) . ?
C186 H186 0.9500 . ?
C187 C188 1.4887(17) . ?
C188 O188 1.2068(17) . ?
C2 C21 1.5291(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 C26 1.3961(14) . ?
C21 C22 1.4070(15) . ?
C22 O22 1.3759(12) . ?
C22 C23 1.4074(15) . ?
C23 C24 1.3924(16) . ?
C23 C3 1.5217(16) . ?
C24 C25 1.3847(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.3836(16) . ?
C25 N25 1.4676(14) . ?
C26 H26 0.9500 . ?
N25 O251 1.2285(17) . ?
N25 O252 1.2306(16) . ?
O22 C221 1.4412(15) . ?
C221 C222 1.457(2) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.232(3) . ?
C222 H222 0.9500 . ?
C223 H22C 0.9500 . ?
C223 H22D 0.9500 . ?
C3 C31 1.5197(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 C32 1.3924(16) . ?
C31 C36 1.3988(15) . ?
C32 O32 1.3906(13) . ?
C32 C33 1.3975(15) . ?
C33 C34 1.3943(16) . ?
C33 C4 1.5100(16) . ?
C34 C35 1.4019(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.3945(16) . ?
C35 C37 1.5367(16) . ?
C36 H36 0.9500 . ?
C37 C373 1.533(2) . ?
C37 C371 1.534(2) . ?
C37 C372 1.540(2) . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C373 H37G 0.9800 . ?
C373 H37H 0.9800 . ?
C373 H37I 0.9800 . ?
O32 C321 1.4365(14) . ?
C321 C322 1.5095(16) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.5279(17) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
C323 N323 1.4604(16) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
N323 C388 1.3917(17) . ?
N323 C381 1.4033(18) . ?
C381 O381 1.2041(19) . ?
C381 C382 1.493(2) . ?
C382 C387 1.3874(19) . ?
C382 C383 1.3878(19) . ?
C383 C384 1.396(2) . ?
C383 H383 0.9500 . ?
C384 C385 1.387(3) . ?
C384 H384 0.9500 . ?
C385 C386 1.396(2) . ?
C385 H385 0.9500 . ?
C386 C387 1.3825(19) . ?
C386 H386 0.9500 . ?
C387 C388 1.4915(17) . ?
C388 O388 1.2060(16) . ?
C4 C41 1.5250(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C41 C46 1.3927(16) . ?
C41 C42 1.4030(15) . ?
C42 O42 1.3767(13) . ?
C42 C43 1.4074(15) . ?
C43 C44 1.3932(15) . ?
C44 C45 1.3844(17) . ?
C44 H44 0.9500 . ?
C45 C46 1.3851(17) . ?
C45 N45 1.4675(15) . ?
C46 H46 0.9500 . ?
N45 O451 1.2191(16) . ?
N45 O452 1.2191(17) . ?
O42 C421 1.4465(15) . ?
C421 C422 1.473(2) . ?
C421 H42A 0.9900 . ?
C421 H42B 0.9900 . ?
C422 C423 1.300(3) . ?
C422 H422 0.9500 . ?
C423 H42C 0.9500 . ?
C423 H42D 0.9500 . ?
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
C43 C1 C11 C16 -102.78(12) . . . . ?
C43 C1 C11 C12 66.81(12) . . . . ?
C16 C11 C12 O12 -177.58(10) . . . . ?
C1 C11 C12 O12 12.53(15) . . . . ?
C16 C11 C12 C13 8.95(15) . . . . ?
C1 C11 C12 C13 -160.94(10) . . . . ?
O12 C12 C13 C14 176.50(10) . . . . ?
C11 C12 C13 C14 -9.91(15) . . . . ?
O12 C12 C13 C2 -12.96(14) . . . . ?
C11 C12 C13 C2 160.63(10) . . . . ?
C12 C13 C14 C15 3.74(17) . . . . ?
C2 C13 C14 C15 -166.51(11) . . . . ?
C13 C14 C15 C16 3.17(18) . . . . ?
C13 C14 C15 C17 178.37(13) . . . . ?
C12 C11 C16 C15 -1.74(17) . . . . ?
C1 C11 C16 C15 167.94(11) . . . . ?
C14 C15 C16 C11 -4.19(18) . . . . ?
C17 C15 C16 C11 -179.41(13) . . . . ?
C16 C15 C17 C176 -13.4(4) . . . . ?
C14 C15 C17 C176 171.6(3) . . . . ?
C16 C15 C17 C171 -175.8(4) . . . . ?
C14 C15 C17 C171 9.2(4) . . . . ?
C16 C15 C17 C172 55.8(5) . . . . ?
C14 C15 C17 C172 -119.2(5) . . . . ?
C16 C15 C17 C174 -143.1(8) . . . . ?
C14 C15 C17 C174 41.9(8) . . . . ?
C16 C15 C17 C173 -58.2(5) . . . . ?
C14 C15 C17 C173 126.8(5) . . . . ?
C16 C15 C17 C175 101.2(4) . . . . ?
C14 C15 C17 C175 -73.8(4) . . . . ?
C13 C12 O12 C121 -118.90(10) . . . . ?
C11 C12 O12 C121 67.51(12) . . . . ?
C12 O12 C121 C122 103.03(11) . . . . ?
O12 C121 C122 C123 -77.47(13) . . . . ?
C121 C122 C123 N123 177.64(10) . . . . ?
C122 C123 N123 C181 -77.08(15) . . . . ?
C122 C123 N123 C188 93.93(15) . . . . ?
C188 N123 C181 O181 179.71(14) . . . . ?
C123 N123 C181 O181 -8.3(2) . . . . ?
C188 N123 C181 C182 0.29(15) . . . . ?
C123 N123 C181 C182 172.31(11) . . . . ?
O181 C181 C182 C183 3.1(2) . . . . ?
N123 C181 C182 C183 -177.56(13) . . . . ?
O181 C181 C182 C187 -178.73(14) . . . . ?
N123 C181 C182 C187 0.65(14) . . . . ?
C187 C182 C183 C184 1.0(2) . . . . ?
C181 C182 C183 C184 178.98(13) . . . . ?
C182 C183 C184 C185 -0.5(2) . . . . ?
C183 C184 C185 C186 -0.3(2) . . . . ?
C184 C185 C186 C187 0.6(2) . . . . ?
C185 C186 C187 C182 -0.1(2) . . . . ?
C185 C186 C187 C188 -177.38(15) . . . . ?
C183 C182 C187 C186 -0.7(2) . . . . ?
C181 C182 C187 C186 -179.11(13) . . . . ?
C183 C182 C187 C188 177.12(13) . . . . ?
C181 C182 C187 C188 -1.27(15) . . . . ?
C181 N123 C188 O188 178.66(16) . . . . ?
C123 N123 C188 O188 6.8(2) . . . . ?
C181 N123 C188 C187 -1.05(16) . . . . ?
C123 N123 C188 C187 -172.95(11) . . . . ?
C186 C187 C188 O188 -0.7(3) . . . . ?
C182 C187 C188 O188 -178.26(18) . . . . ?
C186 C187 C188 N123 179.00(15) . . . . ?
C182 C187 C188 N123 1.44(16) . . . . ?
C14 C13 C2 C21 91.79(12) . . . . ?
C12 C13 C2 C21 -78.43(11) . . . . ?
C13 C2 C21 C26 -40.42(13) . . . . ?
C13 C2 C21 C22 136.59(10) . . . . ?
C26 C21 C22 O22 179.52(9) . . . . ?
C2 C21 C22 O22 2.45(15) . . . . ?
C26 C21 C22 C23 2.98(15) . . . . ?
C2 C21 C22 C23 -174.08(9) . . . . ?
O22 C22 C23 C24 179.76(9) . . . . ?
C21 C22 C23 C24 -3.63(16) . . . . ?
O22 C22 C23 C3 -6.07(15) . . . . ?
C21 C22 C23 C3 170.55(10) . . . . ?
C22 C23 C24 C25 1.21(16) . . . . ?
C3 C23 C24 C25 -173.16(10) . . . . ?
C23 C24 C25 C26 1.79(17) . . . . ?
C23 C24 C25 N25 179.66(10) . . . . ?
C24 C25 C26 C21 -2.44(17) . . . . ?
N25 C25 C26 C21 179.69(10) . . . . ?
C22 C21 C26 C25 0.03(15) . . . . ?
C2 C21 C26 C25 177.16(9) . . . . ?
C26 C25 N25 O251 8.07(17) . . . . ?
C24 C25 N25 O251 -169.89(12) . . . . ?
C26 C25 N25 O252 -170.45(11) . . . . ?
C24 C25 N25 O252 11.59(16) . . . . ?
C21 C22 O22 C221 76.48(14) . . . . ?
C23 C22 O22 C221 -106.84(12) . . . . ?
C22 O22 C221 C222 148.75(18) . . . . ?
O22 C221 C222 C223 124.8(4) . . . . ?
C24 C23 C3 C31 60.62(13) . . . . ?
C22 C23 C3 C31 -113.55(11) . . . . ?
C23 C3 C31 C32 61.34(14) . . . . ?
C23 C3 C31 C36 -112.12(12) . . . . ?
C36 C31 C32 O32 -178.79(10) . . . . ?
C3 C31 C32 O32 7.54(16) . . . . ?
C36 C31 C32 C33 5.14(16) . . . . ?
C3 C31 C32 C33 -168.53(10) . . . . ?
O32 C32 C33 C34 178.39(10) . . . . ?
C31 C32 C33 C34 -5.48(16) . . . . ?
O32 C32 C33 C4 -9.61(15) . . . . ?
C31 C32 C33 C4 166.52(10) . . . . ?
C32 C33 C34 C35 1.67(17) . . . . ?
C4 C33 C34 C35 -170.08(11) . . . . ?
C33 C34 C35 C36 2.29(17) . . . . ?
C33 C34 C35 C37 179.97(11) . . . . ?
C34 C35 C36 C31 -2.66(17) . . . . ?
C37 C35 C36 C31 179.74(11) . . . . ?
C32 C31 C36 C35 -0.96(17) . . . . ?
C3 C31 C36 C35 172.56(11) . . . . ?
C36 C35 C37 C373 -8.31(18) . . . . ?
C34 C35 C37 C373 174.13(12) . . . . ?
C36 C35 C37 C371 112.13(16) . . . . ?
C34 C35 C37 C371 -65.42(18) . . . . ?
C36 C35 C37 C372 -128.37(14) . . . . ?
C34 C35 C37 C372 54.08(17) . . . . ?
C31 C32 O32 C321 88.61(12) . . . . ?
C33 C32 O32 C321 -95.21(12) . . . . ?
C32 O32 C321 C322 168.55(10) . . . . ?
O32 C321 C322 C323 -177.91(11) . . . . ?
C321 C322 C323 N323 177.69(12) . . . . ?
C322 C323 N323 C388 -76.04(17) . . . . ?
C322 C323 N323 C381 106.26(16) . . . . ?
C388 N323 C381 O381 -178.33(17) . . . . ?
C323 N323 C381 O381 -0.4(3) . . . . ?
C388 N323 C381 C382 0.64(16) . . . . ?
C323 N323 C381 C382 178.58(12) . . . . ?
O381 C381 C382 C387 178.91(19) . . . . ?
N323 C381 C382 C387 0.01(16) . . . . ?
O381 C381 C382 C383 -1.0(3) . . . . ?
N323 C381 C382 C383 -179.91(16) . . . . ?
C387 C382 C383 C384 0.4(2) . . . . ?
C381 C382 C383 C384 -179.73(16) . . . . ?
C382 C383 C384 C385 -0.1(3) . . . . ?
C383 C384 C385 C386 0.0(3) . . . . ?
C384 C385 C386 C387 -0.1(3) . . . . ?
C385 C386 C387 C382 0.4(2) . . . . ?
C385 C386 C387 C388 -179.42(14) . . . . ?
C383 C382 C387 C386 -0.5(2) . . . . ?
C381 C382 C387 C386 179.55(13) . . . . ?
C383 C382 C387 C388 179.33(14) . . . . ?
C381 C382 C387 C388 -0.60(15) . . . . ?
C381 N323 C388 O388 178.34(14) . . . . ?
C323 N323 C388 O388 0.4(2) . . . . ?
C381 N323 C388 C387 -1.00(15) . . . . ?
C323 N323 C388 C387 -178.94(11) . . . . ?
C386 C387 C388 O388 1.5(2) . . . . ?
C382 C387 C388 O388 -178.33(15) . . . . ?
C386 C387 C388 N323 -179.20(14) . . . . ?
C382 C387 C388 N323 0.97(14) . . . . ?
C34 C33 C4 C41 100.61(12) . . . . ?
C32 C33 C4 C41 -71.06(13) . . . . ?
C33 C4 C41 C46 -43.47(14) . . . . ?
C33 C4 C41 C42 133.24(11) . . . . ?
C46 C41 C42 O42 179.85(10) . . . . ?
C4 C41 C42 O42 3.10(15) . . . . ?
C46 C41 C42 C43 2.87(16) . . . . ?
C4 C41 C42 C43 -173.88(10) . . . . ?
O42 C42 C43 C44 -179.85(9) . . . . ?
C41 C42 C43 C44 -2.84(15) . . . . ?
O42 C42 C43 C1 -3.21(15) . . . . ?
C41 C42 C43 C1 173.80(10) . . . . ?
C11 C1 C43 C44 61.22(12) . . . . ?
C11 C1 C43 C42 -115.39(11) . . . . ?
C42 C43 C44 C45 0.49(15) . . . . ?
C1 C43 C44 C45 -176.25(10) . . . . ?
C43 C44 C45 C46 1.80(17) . . . . ?
C43 C44 C45 N45 -178.29(10) . . . . ?
C44 C45 C46 C41 -1.76(18) . . . . ?
N45 C45 C46 C41 178.32(11) . . . . ?
C42 C41 C46 C45 -0.56(16) . . . . ?
C4 C41 C46 C45 176.26(10) . . . . ?
C44 C45 N45 O451 9.34(19) . . . . ?
C46 C45 N45 O451 -170.74(13) . . . . ?
C44 C45 N45 O452 -171.84(15) . . . . ?
C46 C45 N45 O452 8.1(2) . . . . ?
C41 C42 O42 C421 86.97(13) . . . . ?
C43 C42 O42 C421 -95.93(12) . . . . ?
C42 O42 C421 C422 170.97(12) . . . . ?
O42 C421 C422 C423 -128.54(19) . . . . ?
