#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:14:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180295 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150991.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_7150991
loop_
_publ_author_name
'Meshcheryakov, Denys'
'Arnaud-Neu, Françoise'
'Böhmer, Volker'
'Bolte, Michael'
'Cavaleri, Julien'
'Hubscher-Bruder, Véronique'
'Thondorf, Iris'
'Werner, Sabine'
_publ_section_title
;
 Cyclic tetraureas with variable flexibility -- synthesis, crystal
 structures and properties
;
_journal_issue                   18
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              3244
_journal_page_last               3255
_journal_paper_doi               10.1039/b808773c
_journal_volume                  6
_journal_year                    2008
_chemical_formula_sum            'C95 H130 N8 O13'
_chemical_formula_weight         1592.07
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.696(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.7280(13)
_cell_length_b                   16.1350(5)
_cell_length_c                   20.0431(9)
_cell_measurement_reflns_used    44893
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.5
_cell_volume                     9159.0(7)
_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_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73886
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0059(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         16079
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1418P)²+9.9584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.2593
_reflns_number_gt                10965
_reflns_number_total             16079
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b808773c.txt
_cod_data_source_block           boeh58
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        9159.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7150991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.72593(12) 0.56073(18) 0.37047(18) 0.0303(7) Uani 1 1 d . . .
O1 O 0.73429(8) 0.51137(13) 0.32755(13) 0.0332(5) Uani 1 1 d . . .
N11 N 0.68161(10) 0.57452(18) 0.37346(17) 0.0385(7) Uani 1 1 d . . .
H11 H 0.6773 0.6139 0.4013 0.046 Uiso 1 1 calc R . .
N12 N 0.76024(10) 0.60555(16) 0.41594(16) 0.0333(7) Uani 1 1 d . . .
H12 H 0.7513 0.6432 0.4411 0.040 Uiso 1 1 calc R . .
C2 C 0.71764(14) 0.9115(2) 0.3263(2) 0.0383(8) Uani 1 1 d . . .
O2 O 0.71999(13) 0.98525(19) 0.3272(3) 0.0971(15) Uani 1 1 d . . .
N21 N 0.75447(12) 0.86228(18) 0.3605(2) 0.0500(9) Uani 1 1 d . . .
H21 H 0.7474 0.8096 0.3630 0.060 Uiso 1 1 calc R . .
N22 N 0.67766(11) 0.86724(18) 0.29383(18) 0.0453(8) Uani 1 1 d . . .
H22 H 0.6791 0.8134 0.3014 0.054 Uiso 1 1 calc R . .
C3 C 0.71449(13) 0.6871(2) 0.20629(19) 0.0335(8) Uani 1 1 d . . .
O3 O 0.71019(10) 0.76076(15) 0.18864(15) 0.0471(7) Uani 1 1 d . . .
N31 N 0.67769(11) 0.63285(17) 0.18835(17) 0.0401(7) Uani 1 1 d . . .
H31 H 0.6806 0.5839 0.2085 0.048 Uiso 1 1 calc R . .
N32 N 0.75629(10) 0.65368(17) 0.24736(16) 0.0358(7) Uani 1 1 d . . .
H32 H 0.7554 0.6154 0.2782 0.043 Uiso 1 1 calc R . .
C4 C 0.77078(12) 0.31932(19) 0.30206(19) 0.0332(8) Uani 1 1 d . . .
O4 O 0.78129(10) 0.24786(14) 0.29151(17) 0.0492(7) Uani 1 1 d . . .
N41 N 0.79151(10) 0.38873(16) 0.28477(16) 0.0327(6) Uani 1 1 d . . .
H41 H 0.7785 0.4366 0.2889 0.039 Uiso 1 1 calc R . .
N42 N 0.73636(11) 0.33870(17) 0.33241(17) 0.0384(7) Uani 1 1 d . . .
H42 H 0.7287 0.3914 0.3320 0.046 Uiso 1 1 calc R . .
C11 C 0.80930(12) 0.59688(19) 0.42642(18) 0.0308(7) Uani 1 1 d . . .
C12 C 0.83220(12) 0.52118(19) 0.44151(18) 0.0323(7) Uani 1 1 d . . .
H12A H 0.8143 0.4721 0.4401 0.039 Uiso 1 1 calc R . .
C13 C 0.88137(12) 0.51621(19) 0.45884(18) 0.0314(7) Uani 1 1 d . . .
C14 C 0.90647(12) 0.59004(19) 0.46267(18) 0.0328(7) Uani 1 1 d . . .
H14 H 0.9399 0.5875 0.4755 0.039 Uiso 1 1 calc R . .
C15 C 0.88461(12) 0.66783(18) 0.44839(17) 0.0291(7) Uani 1 1 d . . .
C16 C 0.83577(12) 0.66859(18) 0.42817(18) 0.0296(7) Uani 1 1 d . . .
O16 O 0.80904(8) 0.74005(13) 0.40882(13) 0.0343(6) Uani 1 1 d . . .
C17 C 0.90828(13) 0.43380(19) 0.47861(19) 0.0358(8) Uani 1 1 d . . .
C171 C 0.93972(14) 0.4389(2) 0.5546(2) 0.0453(9) Uani 1 1 d . . .
H17A H 0.9615 0.4858 0.5599 0.068 Uiso 1 1 calc R . .
H17B H 0.9578 0.3874 0.5673 0.068 Uiso 1 1 calc R . .
H17C H 0.9200 0.4468 0.5854 0.068 Uiso 1 1 calc R . .
C172 C 0.87486(15) 0.3594(2) 0.4723(3) 0.0513(11) Uani 1 1 d . . .
H17D H 0.8545 0.3545 0.4238 0.077 Uiso 1 1 calc R . .
H17E H 0.8553 0.3678 0.5033 0.077 Uiso 1 1 calc R . .
H17F H 0.8935 0.3086 0.4859 0.077 Uiso 1 1 calc R . .
C173 C 0.93863(15) 0.4178(2) 0.4299(2) 0.0481(10) Uani 1 1 d . . .
H17G H 0.9603 0.4644 0.4330 0.072 Uiso 1 1 calc R . .
H17H H 0.9181 0.4123 0.3816 0.072 Uiso 1 1 calc R . .
H17I H 0.9568 0.3667 0.4442 0.072 Uiso 1 1 calc R . .
C18 C 0.91372(12) 0.74807(19) 0.45947(19) 0.0321(7) Uani 1 1 d . . .
C181 C 0.94452(13) 0.7532(2) 0.5365(2) 0.0382(8) Uani 1 1 d . . .
H18A H 0.9657 0.7052 0.5479 0.057 Uiso 1 1 calc R . .
H18B H 0.9242 0.7535 0.5670 0.057 Uiso 1 1 calc R . .
H18C H 0.9633 0.8042 0.5439 0.057 Uiso 1 1 calc R . .
C182 C 0.94571(14) 0.7483(2) 0.4118(2) 0.0403(9) Uani 1 1 d . . .
H18D H 0.9670 0.7005 0.4230 0.060 Uiso 1 1 calc R . .
H18E H 0.9643 0.7995 0.4192 0.060 Uiso 1 1 calc R . .
H18F H 0.9262 0.7450 0.3627 0.060 Uiso 1 1 calc R . .
C21 C 0.80194(13) 0.8826(2) 0.39242(19) 0.0358(8) Uani 1 1 d . . .
C22 C 0.82102(14) 0.9623(2) 0.4014(2) 0.0408(9) Uani 1 1 d . . .
H22A H 0.8008 1.0090 0.3878 0.049 Uiso 1 1 calc R . .
C23 C 0.86942(15) 0.9739(2) 0.4302(2) 0.0434(9) Uani 1 1 d . A .
C24 C 0.89847(14) 0.90471(19) 0.4496(2) 0.0371(8) Uani 1 1 d . . .
H24 H 0.9316 0.9128 0.4688 0.045 Uiso 1 1 calc R . .
C25 C 0.88080(13) 0.82341(19) 0.44185(18) 0.0324(8) Uani 1 1 d . . .
C26 C 0.83252(12) 0.81487(19) 0.41525(18) 0.0320(7) Uani 1 1 d . . .
C27 C 0.88959(15) 1.0627(2) 0.4413(2) 0.0624(13) Uani 1 1 d D . .
C271 C 0.9404(2) 1.0689(5) 0.4828(4) 0.058(2) Uiso 0.566(9) 1 d PD A 1
H27A H 0.9465 1.0344 0.5249 0.087 Uiso 0.566(9) 1 calc PR A 1
H27B H 0.9482 1.1267 0.4965 0.087 Uiso 0.566(9) 1 calc PR A 1
H27C H 0.9600 1.0496 0.4544 0.087 Uiso 0.566(9) 1 calc PR A 1
C272 C 0.8738(3) 1.1100(5) 0.3743(3) 0.057(2) Uiso 0.566(9) 1 d PD A 1
H27D H 0.8400 1.1003 0.3516 0.085 Uiso 0.566(9) 1 calc PR A 1
H27E H 0.8916 1.0915 0.3432 0.085 Uiso 0.566(9) 1 calc PR A 1
H27F H 0.8793 1.1693 0.3839 0.085 Uiso 0.566(9) 1 calc PR A 1
C273 C 0.8648(3) 1.1069(5) 0.4892(4) 0.062(2) Uiso 0.566(9) 1 d PD A 1
H27G H 0.8306 1.1069 0.4664 0.093 Uiso 0.566(9) 1 calc PR A 1
H27H H 0.8761 1.1641 0.4975 0.093 Uiso 0.566(9) 1 calc PR A 1
H27I H 0.8719 1.0774 0.5340 0.093 Uiso 0.566(9) 1 calc PR A 1
C274 C 0.8595(3) 1.1269(5) 0.3957(5) 0.048(3) Uiso 0.434(9) 1 d PD A 2
H27J H 0.8425 1.1025 0.3503 0.072 Uiso 0.434(9) 1 calc PR A 2
H27K H 0.8793 1.1726 0.3889 0.072 Uiso 0.434(9) 1 calc PR A 2
H27L H 0.8366 1.1480 0.4181 0.072 Uiso 0.434(9) 1 calc PR A 2
C275 C 0.9292(4) 1.0607(9) 0.4070(7) 0.086(4) Uiso 0.434(9) 1 d PD A 2
H27M H 0.9157 1.0487 0.3569 0.129 Uiso 0.434(9) 1 calc PR A 2
H27N H 0.9520 1.0174 0.4291 0.129 Uiso 0.434(9) 1 calc PR A 2
H27O H 0.9451 1.1145 0.4131 0.129 Uiso 0.434(9) 1 calc PR A 2
C276 C 0.9206(4) 1.0815(7) 0.5133(4) 0.062(3) Uiso 0.434(9) 1 d PD A 2
H27P H 0.9378 1.0314 0.5341 0.093 Uiso 0.434(9) 1 calc PR A 2
H27Q H 0.9012 1.1006 0.5420 0.093 Uiso 0.434(9) 1 calc PR A 2
H27R H 0.9431 1.1251 0.5111 0.093 Uiso 0.434(9) 1 calc PR A 2
C31 C 0.63452(13) 0.8979(2) 0.2497(2) 0.0390(8) Uani 1 1 d . . .
C32 C 0.62137(14) 0.9807(2) 0.2438(2) 0.0434(9) Uani 1 1 d . . .
H32A H 0.6418 1.0207 0.2725 0.052 Uiso 1 1 calc R . .
C33 C 0.57863(15) 1.0066(2) 0.1964(2) 0.0461(10) Uani 1 1 d . . .
C34 C 0.54848(15) 0.9472(2) 0.1566(2) 0.0459(10) Uani 1 1 d . . .
H34 H 0.5191 0.9643 0.1250 0.055 Uiso 1 1 calc R . .
C35 C 0.55996(14) 0.8633(2) 0.1617(2) 0.0421(9) Uani 1 1 d . . .
C36 C 0.60313(13) 0.8401(2) 0.20766(19) 0.0371(8) Uani 1 1 d . . .
O36 O 0.61758(9) 0.75698(14) 0.21280(13) 0.0373(6) Uani 1 1 d . . .
C37 C 0.56730(18) 1.0996(3) 0.1878(3) 0.0600(12) Uani 1 1 d . . .
C371 C 0.5173(2) 1.1167(3) 0.1429(4) 0.096(2) Uani 1 1 d . . .
H37A H 0.4951 1.0923 0.1649 0.143 Uiso 1 1 calc R . .
H37B H 0.5121 1.0922 0.0964 0.143 Uiso 1 1 calc R . .
H37C H 0.5121 1.1767 0.1383 0.143 Uiso 1 1 calc R . .
C372 C 0.6003(3) 1.1388(4) 0.1528(6) 0.163(5) Uani 1 1 d . . .
H37D H 0.5936 1.1983 0.1467 0.245 Uiso 1 1 calc R . .
H37E H 0.5957 1.1131 0.1070 0.245 Uiso 1 1 calc R . .
H37F H 0.6330 1.1307 0.1820 0.245 Uiso 1 1 calc R . .
C373 C 0.5720(3) 1.1379(3) 0.2589(4) 0.105(3) Uani 1 1 d . . .
H37G H 0.5498 1.1110 0.2795 0.157 Uiso 1 1 calc R . .
H37H H 0.5650 1.1973 0.2533 0.157 Uiso 1 1 calc R . .
H37I H 0.6043 1.1300 0.2898 0.157 Uiso 1 1 calc R . .
C38 C 0.52847(14) 0.7939(3) 0.1197(2) 0.0460(9) Uani 1 1 d . . .
C381 C 0.48968(16) 0.8274(3) 0.0566(3) 0.0636(13) Uani 1 1 d . . .
H38A H 0.4703 0.7813 0.0316 0.095 Uiso 1 1 calc R . .
H38B H 0.5041 0.8562 0.0251 0.095 Uiso 1 1 calc R . .
H38C H 0.4698 0.8662 0.0726 0.095 Uiso 1 1 calc R . .
C382 C 0.50540(16) 0.7478(3) 0.1682(3) 0.0578(12) Uani 1 1 d . . .
H38D H 0.4851 0.7035 0.1419 0.087 Uiso 1 1 calc R . .
H38E H 0.4864 0.7868 0.1858 0.087 Uiso 1 1 calc R . .
H38F H 0.5300 0.7239 0.2077 0.087 Uiso 1 1 calc R . .
C41 C 0.63427(13) 0.6550(2) 0.1370(2) 0.0392(8) Uani 1 1 d . . .
C42 C 0.62238(15) 0.6147(2) 0.0721(2) 0.0459(9) Uani 1 1 d . . .
H42A H 0.6428 0.5731 0.0643 0.055 Uiso 1 1 calc R . .
C43 C 0.58118(16) 0.6345(3) 0.0185(2) 0.0508(10) Uani 1 1 d . . .
C44 C 0.55072(15) 0.6931(3) 0.0338(2) 0.0504(10) Uani 1 1 d . . .
H44 H 0.5219 0.7059 -0.0012 0.061 Uiso 1 1 calc R . .
C45 C 0.56133(14) 0.7330(2) 0.0985(2) 0.0426(9) Uani 1 1 d . . .
C46 C 0.60425(13) 0.7150(2) 0.1490(2) 0.0384(8) Uani 1 1 d . . .
C47 C 0.57046(19) 0.5955(3) -0.0552(3) 0.0654(13) Uani 1 1 d . . .
C471 C 0.5650(3) 0.6645(4) -0.1097(3) 0.110(3) Uani 1 1 d . . .
H47A H 0.5944 0.6964 -0.0992 0.165 Uiso 1 1 calc R . .
H47B H 0.5391 0.7014 -0.1083 0.165 Uiso 1 1 calc R . .
H47C H 0.5581 0.6399 -0.1565 0.165 Uiso 1 1 calc R . .
C472 C 0.5246(3) 0.5471(6) -0.0715(4) 0.124(3) Uani 1 1 d . . .
H47D H 0.4994 0.5834 -0.0665 0.186 Uiso 1 1 calc R . .
H47E H 0.5286 0.5004 -0.0389 0.186 Uiso 1 1 calc R . .
H47F H 0.5162 0.5261 -0.1196 0.186 Uiso 1 1 calc R . .
C473 C 0.6104(2) 0.5412(4) -0.0625(3) 0.0819(17) Uani 1 1 d . . .
H47G H 0.6395 0.5740 -0.0523 0.123 Uiso 1 1 calc R . .
H47H H 0.6023 0.5197 -0.1104 0.123 Uiso 1 1 calc R . .
H47I H 0.6152 0.4948 -0.0295 0.123 Uiso 1 1 calc R . .
C51 C 0.80064(12) 0.67870(19) 0.24175(18) 0.0310(7) Uani 1 1 d . . .
C52 C 0.81196(13) 0.7606(2) 0.2320(2) 0.0366(8) Uani 1 1 d . . .
H52 H 0.7908 0.8036 0.2349 0.044 Uiso 1 1 calc R . .
C53 C 0.85408(13) 0.78083(19) 0.21813(19) 0.0348(8) Uani 1 1 d . . .
C54 C 0.88451(13) 0.7164(2) 0.21551(19) 0.0357(8) Uani 1 1 d . . .
H54 H 0.9129 0.7291 0.2051 0.043 Uiso 1 1 calc R . .
C55 C 0.87507(12) 0.63324(19) 0.22760(18) 0.0307(7) Uani 1 1 d . . .
C56 C 0.83343(12) 0.61621(18) 0.24187(17) 0.0293(7) Uani 1 1 d . . .
O56 O 0.81974(8) 0.53663(12) 0.25537(12) 0.0300(5) Uani 1 1 d . . .
C57 C 0.86505(15) 0.8711(2) 0.2019(2) 0.0429(9) Uani 1 1 d . . .
C571 C 0.8492(4) 0.8821(3) 0.1229(3) 0.124(3) Uani 1 1 d . . .
H57A H 0.8154 0.8703 0.1042 0.186 Uiso 1 1 calc R . .
H57B H 0.8668 0.8438 0.1021 0.186 Uiso 1 1 calc R . .
H57C H 0.8553 0.9392 0.1114 0.186 Uiso 1 1 calc R . .
C572 C 0.9161(2) 0.8895(3) 0.2300(6) 0.168(5) Uani 1 1 d . . .
H57D H 0.9340 0.8494 0.2114 0.252 Uiso 1 1 calc R . .
H57E H 0.9261 0.8857 0.2813 0.252 Uiso 1 1 calc R . .
H57F H 0.9222 0.9456 0.2161 0.252 Uiso 1 1 calc R . .
C573 C 0.8378(3) 0.9333(3) 0.2302(4) 0.099(2) Uani 1 1 d . . .
H57G H 0.8039 0.9211 0.2117 0.149 Uiso 1 1 calc R . .
H57H H 0.8439 0.9891 0.2158 0.149 Uiso 1 1 calc R . .
H57I H 0.8477 0.9300 0.2814 0.149 Uiso 1 1 calc R . .
C58 C 0.90949(13) 0.56511(19) 0.22275(19) 0.0339(8) Uani 1 1 d . . .
C581 C 0.91969(16) 0.5711(2) 0.1526(2) 0.0475(10) Uani 1 1 d . . .
H58A H 0.9418 0.5272 0.1496 0.071 Uiso 1 1 calc R . .
H58B H 0.9337 0.6253 0.1488 0.071 Uiso 1 1 calc R . .
H58C H 0.8902 0.5647 0.1143 0.071 Uiso 1 1 calc R . .
C582 C 0.95566(13) 0.5753(2) 0.2835(2) 0.0447(9) Uani 1 1 d . . .
H58D H 0.9779 0.5316 0.2807 0.067 Uiso 1 1 calc R . .
H58E H 0.9489 0.5712 0.3282 0.067 Uiso 1 1 calc R . .
H58F H 0.9695 0.6296 0.2800 0.067 Uiso 1 1 calc R . .
C61 C 0.83158(12) 0.39133(19) 0.26102(17) 0.0284(7) Uani 1 1 d . . .
C62 C 0.85692(12) 0.32207(19) 0.25199(18) 0.0318(7) Uani 1 1 d . . .
H62 H 0.8464 0.2686 0.2603 0.038 Uiso 1 1 calc R . .
C63 C 0.89738(12) 0.32914(19) 0.23112(18) 0.0315(7) Uani 1 1 d . . .
C64 C 0.91304(13) 0.40837(19) 0.22170(18) 0.0329(8) Uani 1 1 d . . .
H64 H 0.9413 0.4140 0.2093 0.039 Uiso 1 1 calc R . .
C65 C 0.88873(12) 0.47985(19) 0.22985(17) 0.0297(7) Uani 1 1 d . . .
C66 C 0.84785(12) 0.47065(18) 0.24767(17) 0.0291(7) Uani 1 1 d . . .
C67 C 0.92640(13) 0.2526(2) 0.2242(2) 0.0355(8) Uani 1 1 d . . .
C671 C 0.96402(17) 0.2385(3) 0.2941(2) 0.0586(12) Uani 1 1 d . . .
H67A H 0.9830 0.1900 0.2907 0.088 Uiso 1 1 calc R . .
H67B H 0.9488 0.2292 0.3305 0.088 Uiso 1 1 calc R . .
H67C H 0.9845 0.2874 0.3060 0.088 Uiso 1 1 calc R . .
C672 C 0.95055(16) 0.2657(2) 0.1672(2) 0.0481(10) Uani 1 1 d . . .
H67D H 0.9689 0.2163 0.1639 0.072 Uiso 1 1 calc R . .
H67E H 0.9716 0.3138 0.1793 0.072 Uiso 1 1 calc R . .
H67F H 0.9265 0.2755 0.1221 0.072 Uiso 1 1 calc R . .
C673 C 0.89532(17) 0.1755(2) 0.2042(3) 0.0592(12) Uani 1 1 d . . .
H67G H 0.9148 0.1279 0.2003 0.089 Uiso 1 1 calc R . .
H67H H 0.8711 0.1848 0.1591 0.089 Uiso 1 1 calc R . .
H67I H 0.8801 0.1643 0.2403 0.089 Uiso 1 1 calc R . .
C71 C 0.71202(13) 0.2841(2) 0.3641(2) 0.0366(8) Uani 1 1 d . . .
C72 C 0.68131(13) 0.3205(2) 0.3964(2) 0.0372(8) Uani 1 1 d . . .
C73 C 0.65727(15) 0.2747(3) 0.4327(2) 0.0488(10) Uani 1 1 d . . .
H73 H 0.6373 0.3013 0.4552 0.059 Uiso 1 1 calc R . .
C74 C 0.66261(17) 0.1892(3) 0.4360(2) 0.0544(11) Uani 1 1 d . . .
H74 H 0.6463 0.1567 0.4608 0.065 Uiso 1 1 calc R . .
C75 C 0.69152(16) 0.1519(2) 0.4032(2) 0.0532(11) Uani 1 1 d . . .
H75 H 0.6946 0.0933 0.4050 0.064 Uiso 1 1 calc R . .
C76 C 0.71656(15) 0.1977(2) 0.3672(2) 0.0462(10) Uani 1 1 d . . .
H76 H 0.7365 0.1705 0.3449 0.055 Uiso 1 1 calc R . .
O72 O 0.67759(9) 0.40759(14) 0.39418(13) 0.0372(6) Uani 1 1 d . . .
C81 C 0.64166(13) 0.5281(2) 0.33354(19) 0.0363(8) Uani 1 1 d . . .
C82 C 0.63962(13) 0.4422(2) 0.34444(19) 0.0366(8) Uani 1 1 d . . .
C83 C 0.60029(15) 0.3982(3) 0.3068(2) 0.0494(10) Uani 1 1 d . . .
H83 H 0.5988 0.3400 0.3131 0.059 Uiso 1 1 calc R . .
C84 C 0.56272(16) 0.4393(3) 0.2597(3) 0.0620(13) Uani 1 1 d . . .
H84 H 0.5354 0.4091 0.2344 0.074 Uiso 1 1 calc R . .
C85 C 0.56493(16) 0.5241(3) 0.2494(3) 0.0603(12) Uani 1 1 d . . .
H85 H 0.5394 0.5519 0.2168 0.072 Uiso 1 1 calc R . .
C86 C 0.60440(14) 0.5678(3) 0.2868(2) 0.0469(9) Uani 1 1 d . . .
H86 H 0.6058 0.6260 0.2803 0.056 Uiso 1 1 calc R . .
O1A O 0.6906(3) 0.6187(3) 0.5865(4) 0.163(3) Uani 1 1 d . . .
H1A H 0.6861 0.6694 0.5772 0.244 Uiso 1 1 calc R . .
C2A C 0.6459(4) 0.5769(7) 0.5712(6) 0.183(6) Uani 1 1 d . . .
H2A1 H 0.6522 0.5248 0.5986 0.220 Uiso 1 1 calc R . .
H2A2 H 0.6261 0.6115 0.5920 0.220 Uiso 1 1 calc R . .
C3A C 0.6169(5) 0.5549(12) 0.5041(5) 0.284(11) Uani 1 1 d . . .
H3A1 H 0.5882 0.5279 0.5079 0.426 Uiso 1 1 calc R . .
H3A2 H 0.6339 0.5166 0.4824 0.426 Uiso 1 1 calc R . .
H3A3 H 0.6083 0.6048 0.4751 0.426 Uiso 1 1 calc R . .
O1B O 0.7067(2) 0.7089(4) 0.4764(3) 0.124(2) Uani 1 1 d . . .
H1B H 0.6855 0.6881 0.4910 0.186 Uiso 1 1 calc R . .
C2B C 0.7134(4) 0.7880(5) 0.4969(5) 0.135(3) Uani 1 1 d . . .
H2B1 H 0.6896 0.8040 0.5199 0.162 Uiso 1 1 calc R . .
H2B2 H 0.7090 0.8239 0.4553 0.162 Uiso 1 1 calc R . .
C3B C 0.7613(4) 0.8010(6) 0.5460(4) 0.142(4) Uani 1 1 d . . .
H3B1 H 0.7668 0.8605 0.5551 0.212 Uiso 1 1 calc R . .
H3B2 H 0.7849 0.7791 0.5254 0.212 Uiso 1 1 calc R . .
H3B3 H 0.7641 0.7722 0.5902 0.212 Uiso 1 1 calc R . .
O1C O 0.7418(2) 0.3514(3) 0.1054(3) 0.1072(15) Uani 1 1 d . . .
H1C H 0.7435 0.3000 0.1123 0.161 Uiso 1 1 calc R . .
C2C C 0.7772(3) 0.3767(4) 0.0729(4) 0.101(2) Uani 1 1 d . . .
H2C1 H 0.7729 0.3460 0.0287 0.122 Uiso 1 1 calc R . .
H2C2 H 0.8093 0.3649 0.1047 0.122 Uiso 1 1 calc R . .
C3C C 0.7712(4) 0.4685(5) 0.0587(4) 0.138(3) Uani 1 1 d . . .
H3C1 H 0.7947 0.4875 0.0368 0.206 Uiso 1 1 calc R . .
H3C2 H 0.7757 0.4982 0.1029 0.206 Uiso 1 1 calc R . .
H3C3 H 0.7394 0.4794 0.0272 0.206 Uiso 1 1 calc R . .
O1D O 0.7580(4) 0.3052(3) 0.6540(3) 0.175(3) Uani 1 1 d . . .
H1D H 0.7644 0.2989 0.6975 0.263 Uiso 1 1 calc R . .
C2D C 0.7454(3) 0.3865(5) 0.6368(6) 0.146(4) Uani 1 1 d . . .
H2D1 H 0.7633 0.4235 0.6751 0.176 Uiso 1 1 calc R . .
H2D2 H 0.7113 0.3940 0.6303 0.176 Uiso 1 1 calc R . .
C3D C 0.7558(4) 0.4072(5) 0.5728(5) 0.149(4) Uani 1 1 d . . .
H3D1 H 0.7463 0.4646 0.5598 0.223 Uiso 1 1 calc R . .
H3D2 H 0.7383 0.3699 0.5353 0.223 Uiso 1 1 calc R . .
H3D3 H 0.7897 0.4011 0.5800 0.223 Uiso 1 1 calc R . .
O1E O 0.68960(14) 0.4602(2) 0.1565(2) 0.0801(11) Uani 1 1 d . . .
H1E H 0.7085 0.4310 0.1428 0.120 Uiso 1 1 calc R . .
C2E C 0.6553(3) 0.4096(4) 0.1694(4) 0.096(2) Uani 1 1 d . . .
H2E1 H 0.6401 0.4407 0.1993 0.115 Uiso 1 1 calc R . .
H2E2 H 0.6713 0.3611 0.1967 0.115 Uiso 1 1 calc R . .
C3E C 0.6179(3) 0.3789(5) 0.1081(4) 0.117(3) Uani 1 1 d . . .
H3E1 H 0.5957 0.3450 0.1238 0.175 Uiso 1 1 calc R . .
H3E2 H 0.6320 0.3453 0.0790 0.175 Uiso 1 1 calc R . .
H3E3 H 0.6012 0.4260 0.0808 0.175 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
O1 C1 N12 122.5(3) . . ?
O1 C1 N11 122.3(3) . . ?
N12 C1 N11 115.3(3) . . ?
C1 N11 C81 123.0(3) . . ?
C1 N11 H11 118.5 . . ?
C81 N11 H11 118.5 . . ?
C1 N12 C11 125.4(3) . . ?
C1 N12 H12 117.3 . . ?
C11 N12 H12 117.3 . . ?
O2 C2 N21 122.8(4) . . ?
O2 C2 N22 124.5(4) . . ?
N21 C2 N22 112.7(3) . . ?
C2 N21 C21 129.8(3) . . ?
C2 N21 H21 115.1 . . ?
C21 N21 H21 115.1 . . ?
C2 N22 C31 127.5(3) . . ?
C2 N22 H22 116.3 . . ?
C31 N22 H22 116.3 . . ?
O3 C3 N31 122.5(3) . . ?
O3 C3 N32 123.0(3) . . ?
N31 C3 N32 114.5(3) . . ?
C3 N31 C41 120.5(3) . . ?
C3 N31 H31 119.8 . . ?
C41 N31 H31 119.8 . . ?
C3 N32 C51 122.3(3) . . ?
C3 N32 H32 118.8 . . ?
C51 N32 H32 118.8 . . ?
O4 C4 N41 124.4(3) . . ?
O4 C4 N42 123.4(3) . . ?
N41 C4 N42 112.2(3) . . ?
C4 N41 C61 126.8(3) . . ?
C4 N41 H41 116.6 . . ?
C61 N41 H41 116.6 . . ?
C4 N42 C71 127.6(3) . . ?
C4 N42 H42 116.2 . . ?
C71 N42 H42 116.2 . . ?
C12 C11 C16 119.3(3) . . ?
C12 C11 N12 122.3(3) . . ?
C16 C11 N12 118.0(3) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C14 C13 C12 117.8(3) . . ?
C14 C13 C17 119.7(3) . . ?
C12 C13 C17 122.4(3) . . ?
C13 C14 C15 123.1(3) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 116.6(3) . . ?
C16 C15 C18 122.0(3) . . ?
C14 C15 C18 121.3(3) . . ?
C15 C16 O16 123.4(3) . . ?
C15 C16 C11 122.3(3) . . ?
O16 C16 C11 114.3(3) . . ?
C26 O16 C16 118.1(3) . . ?
C171 C17 C172 107.9(3) . . ?
C171 C17 C173 110.0(3) . . ?
C172 C17 C173 107.8(3) . . ?
C171 C17 C13 108.8(3) . . ?
C172 C17 C13 112.4(3) . . ?
C173 C17 C13 109.9(3) . . ?
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 . . ?
C25 C18 C15 110.1(3) . . ?
C25 C18 C182 109.1(3) . . ?
C15 C18 C182 109.8(3) . . ?
C25 C18 C181 109.4(3) . . ?
C15 C18 C181 109.1(3) . . ?
C182 C18 C181 109.4(3) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C22 C21 N21 126.1(3) . . ?
C22 C21 C26 118.5(3) . . ?
N21 C21 C26 115.4(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 C27 119.5(3) . . ?
C24 C23 C27 121.6(3) . . ?
C23 C24 C25 122.6(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C26 C25 C24 116.6(3) . . ?
C26 C25 C18 121.8(3) . . ?
C24 C25 C18 121.6(3) . . ?
C25 C26 O16 124.1(3) . . ?
C25 C26 C21 122.9(3) . . ?
O16 C26 C21 113.0(3) . . ?
C274 C27 C276 122.1(7) . . ?
C274 C27 C271 128.0(6) . . ?
C276 C27 C271 38.8(5) . . ?
C274 C27 C272 28.9(4) . . ?
C276 C27 C272 134.5(6) . . ?
C271 C27 C272 117.2(6) . . ?
C274 C27 C275 98.2(7) . . ?
C276 C27 C275 96.1(8) . . ?
C271 C27 C275 57.7(7) . . ?
C272 C27 C275 71.5(7) . . ?
C274 C27 C23 115.1(5) . . ?
C276 C27 C23 115.3(5) . . ?
C271 C27 C23 115.2(4) . . ?
C272 C27 C23 110.1(4) . . ?
C275 C27 C23 103.5(6) . . ?
C274 C27 C273 75.4(6) . . ?
C276 C27 C273 64.9(6) . . ?
C271 C27 C273 102.4(5) . . ?
C272 C27 C273 104.1(6) . . ?
C275 C27 C273 149.5(7) . . ?
C23 C27 C273 106.1(4) . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27G 109.5 . . ?
C27 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C27 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C27 C274 H27J 109.5 . . ?
C27 C274 H27K 109.5 . . ?
H27J C274 H27K 109.5 . . ?
C27 C274 H27L 109.5 . . ?
H27J C274 H27L 109.5 . . ?
H27K C274 H27L 109.5 . . ?
C27 C275 H27M 109.5 . . ?
C27 C275 H27N 109.5 . . ?
H27M C275 H27N 109.5 . . ?
C27 C275 H27O 109.5 . . ?
H27M C275 H27O 109.5 . . ?
H27N C275 H27O 109.5 . . ?
C27 C276 H27P 109.5 . . ?
C27 C276 H27Q 109.5 . . ?
H27P C276 H27Q 109.5 . . ?
C27 C276 H27R 109.5 . . ?
H27P C276 H27R 109.5 . . ?
H27Q C276 H27R 109.5 . . ?
C32 C31 C36 118.0(3) . . ?
C32 C31 N22 124.9(4) . . ?
C36 C31 N22 117.1(3) . . ?
C31 C32 C33 121.3(4) . . ?
C31 C32 H32A 119.3 . . ?
C33 C32 H32A 119.3 . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 C37 121.9(4) . . ?
C32 C33 C37 119.4(4) . . ?
C33 C34 C35 121.9(4) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C36 C35 C34 117.9(4) . . ?
C36 C35 C38 117.1(3) . . ?
C34 C35 C38 125.0(4) . . ?
C35 C36 O36 120.6(3) . . ?
C35 C36 C31 122.2(3) . . ?
O36 C36 C31 117.3(3) . . ?
C46 O36 C36 113.7(3) . . ?
C372 C37 C371 107.9(6) . . ?
C372 C37 C373 112.2(6) . . ?
C371 C37 C373 106.1(5) . . ?
C372 C37 C33 108.1(4) . . ?
C371 C37 C33 112.8(4) . . ?
C373 C37 C33 109.7(4) . . ?
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 . . ?
C381 C38 C45 112.4(4) . . ?
C381 C38 C35 112.2(3) . . ?
C45 C38 C35 106.6(3) . . ?
C381 C38 C382 108.9(4) . . ?
C45 C38 C382 108.0(3) . . ?
C35 C38 C382 108.7(3) . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C46 C41 C42 119.4(3) . . ?
C46 C41 N31 122.5(3) . . ?
C42 C41 N31 118.1(3) . . ?
C43 C42 C41 121.6(4) . . ?
C43 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
C42 C43 C44 117.2(4) . . ?
C42 C43 C47 121.3(4) . . ?
C44 C43 C47 121.5(4) . . ?
C45 C44 C43 122.3(4) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C44 C45 C46 118.4(3) . . ?
C44 C45 C38 124.8(4) . . ?
C46 C45 C38 116.8(3) . . ?
C41 C46 O36 118.7(3) . . ?
C41 C46 C45 120.9(3) . . ?
O36 C46 C45 120.4(3) . . ?
C472 C47 C473 111.0(5) . . ?
C472 C47 C471 109.1(6) . . ?
C473 C47 C471 105.4(5) . . ?
C472 C47 C43 109.0(5) . . ?
C473 C47 C43 112.8(4) . . ?
C471 C47 C43 109.4(4) . . ?
C47 C471 H47A 109.5 . . ?
C47 C471 H47B 109.5 . . ?
H47A C471 H47B 109.5 . . ?
C47 C471 H47C 109.5 . . ?
H47A C471 H47C 109.5 . . ?
H47B C471 H47C 109.5 . . ?
C47 C472 H47D 109.5 . . ?
C47 C472 H47E 109.5 . . ?
H47D C472 H47E 109.5 . . ?
C47 C472 H47F 109.5 . . ?
H47D C472 H47F 109.5 . . ?
H47E C472 H47F 109.5 . . ?
C47 C473 H47G 109.5 . . ?
C47 C473 H47H 109.5 . . ?
H47G C473 H47H 109.5 . . ?
C47 C473 H47I 109.5 . . ?
H47G C473 H47I 109.5 . . ?
H47H C473 H47I 109.5 . . ?
C52 C51 C56 119.0(3) . . ?
C52 C51 N32 123.5(3) . . ?
C56 C51 N32 117.3(3) . . ?
C51 C52 C53 121.1(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 117.7(3) . . ?
C54 C53 C57 121.0(3) . . ?
C52 C53 C57 121.2(3) . . ?
C53 C54 C55 122.7(3) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 H54 118.6 . . ?
C56 C55 C54 117.6(3) . . ?
C56 C55 C58 122.1(3) . . ?
C54 C55 C58 120.2(3) . . ?
C55 C56 O56 123.7(3) . . ?
C55 C56 C51 121.6(3) . . ?
O56 C56 C51 114.7(3) . . ?
C66 O56 C56 117.5(2) . . ?
C572 C57 C573 109.3(6) . . ?
C572 C57 C571 109.3(6) . . ?
C573 C57 C571 106.4(5) . . ?
C572 C57 C53 111.5(3) . . ?
C573 C57 C53 112.1(3) . . ?
C571 C57 C53 108.1(4) . . ?
C57 C571 H57A 109.5 . . ?
C57 C571 H57B 109.5 . . ?
H57A C571 H57B 109.5 . . ?
C57 C571 H57C 109.5 . . ?
H57A C571 H57C 109.5 . . ?
H57B C571 H57C 109.5 . . ?
C57 C572 H57D 109.5 . . ?
C57 C572 H57E 109.5 . . ?
H57D C572 H57E 109.5 . . ?
C57 C572 H57F 109.5 . . ?
H57D C572 H57F 109.5 . . ?
H57E C572 H57F 109.5 . . ?
C57 C573 H57G 109.5 . . ?
C57 C573 H57H 109.5 . . ?
H57G C573 H57H 109.5 . . ?
C57 C573 H57I 109.5 . . ?
H57G C573 H57I 109.5 . . ?
H57H C573 H57I 109.5 . . ?
C55 C58 C581 109.7(3) . . ?
C55 C58 C65 110.1(3) . . ?
C581 C58 C65 109.9(3) . . ?
C55 C58 C582 109.0(3) . . ?
C581 C58 C582 110.0(3) . . ?
C65 C58 C582 108.0(3) . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
H58A C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
H58D C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C62 C61 N41 124.5(3) . . ?
C62 C61 C66 118.1(3) . . ?
N41 C61 C66 117.4(3) . . ?
C61 C62 C63 121.7(3) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C64 C63 C62 118.1(3) . . ?
C64 C63 C67 120.4(3) . . ?
C62 C63 C67 121.4(3) . . ?
C63 C64 C65 122.4(3) . . ?
C63 C64 H64 118.8 . . ?
C65 C64 H64 118.8 . . ?
C66 C65 C64 118.1(3) . . ?
C66 C65 C58 122.3(3) . . ?
C64 C65 C58 119.5(3) . . ?
C65 C66 O56 123.7(3) . . ?
C65 C66 C61 121.6(3) . . ?
O56 C66 C61 114.7(3) . . ?
C671 C67 C673 109.7(3) . . ?
C671 C67 C63 108.2(3) . . ?
C673 C67 C63 111.5(3) . . ?
C671 C67 C672 109.0(3) . . ?
C673 C67 C672 107.4(3) . . ?
C63 C67 C672 111.0(3) . . ?
C67 C671 H67A 109.5 . . ?
C67 C671 H67B 109.5 . . ?
H67A C671 H67B 109.5 . . ?
C67 C671 H67C 109.5 . . ?
H67A C671 H67C 109.5 . . ?
H67B C671 H67C 109.5 . . ?
C67 C672 H67D 109.5 . . ?
C67 C672 H67E 109.5 . . ?
H67D C672 H67E 109.5 . . ?
C67 C672 H67F 109.5 . . ?
H67D C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C67 C673 H67G 109.5 . . ?
C67 C673 H67H 109.5 . . ?
H67G C673 H67H 109.5 . . ?
C67 C673 H67I 109.5 . . ?
H67G C673 H67I 109.5 . . ?
H67H C673 H67I 109.5 . . ?
C72 C71 C76 117.7(3) . . ?
C72 C71 N42 116.3(3) . . ?
C76 C71 N42 125.9(3) . . ?
C73 C72 C71 122.3(3) . . ?
C73 C72 O72 120.1(3) . . ?
C71 C72 O72 117.4(3) . . ?
C72 C73 C74 119.2(4) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C75 C74 C73 119.5(4) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 121.9(4) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 H75 119.1 . . ?
C75 C76 C71 119.4(4) . . ?
C75 C76 H76 120.3 . . ?
C71 C76 H76 120.3 . . ?
C82 O72 C72 117.8(3) . . ?
C86 C81 C82 120.1(3) . . ?
C86 C81 N11 120.0(3) . . ?
C82 C81 N11 119.9(3) . . ?
O72 C82 C83 124.0(3) . . ?
O72 C82 C81 116.5(3) . . ?
C83 C82 C81 119.4(4) . . ?
C82 C83 C84 119.9(4) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C85 C84 C83 120.4(4) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C86 C85 C84 119.6(4) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C81 C86 C85 120.6(4) . . ?
C81 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C2A O1A H1A 109.5 . . ?
C3A C2A O1A 125.6(10) . . ?
C3A C2A H2A1 105.9 . . ?
O1A C2A H2A1 105.9 . . ?
C3A C2A H2A2 105.9 . . ?
O1A C2A H2A2 105.9 . . ?
H2A1 C2A H2A2 106.2 . . ?
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 . . ?
C2B O1B H1B 109.5 . . ?
O1B C2B C3B 111.3(8) . . ?
O1B C2B H2B1 109.4 . . ?
C3B C2B H2B1 109.4 . . ?
O1B C2B H2B2 109.4 . . ?
C3B C2B H2B2 109.4 . . ?
H2B1 C2B H2B2 108.0 . . ?
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 . . ?
C2C O1C H1C 109.5 . . ?
O1C C2C C3C 107.5(7) . . ?
O1C C2C H2C1 110.2 . . ?
C3C C2C H2C1 110.2 . . ?
O1C C2C H2C2 110.2 . . ?
C3C C2C H2C2 110.2 . . ?
H2C1 C2C H2C2 108.5 . . ?
C2C C3C H3C1 109.5 . . ?
C2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
C2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C2D O1D H1D 109.5 . . ?
O1D C2D C3D 109.0(9) . . ?
O1D C2D H2D1 109.9 . . ?
C3D C2D H2D1 109.9 . . ?
O1D C2D H2D2 109.9 . . ?
C3D C2D H2D2 109.9 . . ?
H2D1 C2D H2D2 108.3 . . ?
C2D C3D H3D1 109.5 . . ?
C2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
C2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
C2E O1E H1E 109.5 . . ?
O1E C2E C3E 117.0(6) . . ?
O1E C2E H2E1 108.0 . . ?
C3E C2E H2E1 108.0 . . ?
O1E C2E H2E2 108.0 . . ?
C3E C2E H2E2 108.0 . . ?
H2E1 C2E H2E2 107.3 . . ?
C2E C3E H3E1 109.5 . . ?
C2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
C2E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.251(4) . ?
C1 N12 1.352(4) . ?
C1 N11 1.355(4) . ?
N11 C81 1.426(5) . ?
N11 H11 0.8800 . ?
N12 C11 1.416(4) . ?
N12 H12 0.8800 . ?
C2 O2 1.192(5) . ?
C2 N21 1.358(5) . ?
C2 N22 1.370(5) . ?
N21 C21 1.400(5) . ?
N21 H21 0.8800 . ?
N22 C31 1.408(5) . ?
N22 H22 0.8800 . ?
C3 O3 1.236(4) . ?
C3 N31 1.361(5) . ?
C3 N32 1.375(5) . ?
N31 C41 1.430(5) . ?
N31 H31 0.8800 . ?
N32 C51 1.416(4) . ?
N32 H32 0.8800 . ?
C4 O4 1.230(4) . ?
C4 N41 1.373(4) . ?
C4 N42 1.376(4) . ?
N41 C61 1.411(4) . ?
N41 H41 0.8800 . ?
N42 C71 1.407(4) . ?
N42 H42 0.8800 . ?
C11 C12 1.386(5) . ?
C11 C16 1.394(4) . ?
C12 C13 1.398(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(5) . ?
C13 C17 1.540(4) . ?
C14 C15 1.402(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 C18 1.536(4) . ?
C16 O16 1.387(4) . ?
O16 C26 1.381(4) . ?
C17 C171 1.528(5) . ?
C17 C172 1.538(5) . ?
C17 C173 1.539(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 . ?
C18 C25 1.533(4) . ?
C18 C182 1.540(5) . ?
C18 C181 1.540(5) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C21 C22 1.395(5) . ?
C21 C26 1.406(5) . ?
C22 C23 1.391(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C27 1.543(5) . ?
C24 C25 1.404(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C27 C274 1.487(5) . ?
C27 C276 1.489(5) . ?
C27 C271 1.490(5) . ?
C27 C272 1.491(5) . ?
C27 C275 1.532(5) . ?
C27 C273 1.551(5) . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C274 H27J 0.9800 . ?
C274 H27K 0.9800 . ?
C274 H27L 0.9800 . ?
C275 H27M 0.9800 . ?
C275 H27N 0.9800 . ?
C275 H27O 0.9800 . ?
C276 H27P 0.9800 . ?
C276 H27Q 0.9800 . ?
C276 H27R 0.9800 . ?
C31 C32 1.387(5) . ?
C31 C36 1.405(5) . ?
C32 C33 1.399(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(6) . ?
C33 C37 1.536(5) . ?
C34 C35 1.393(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 C38 1.535(6) . ?
C36 O36 1.402(4) . ?
O36 C46 1.394(4) . ?
C37 C372 1.508(9) . ?
C37 C371 1.512(7) . ?
C37 C373 1.521(8) . ?
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 . ?
C38 C381 1.528(6) . ?
C38 C45 1.535(5) . ?
C38 C382 1.540(6) . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C41 C46 1.386(5) . ?
C41 C42 1.400(6) . ?
C42 C43 1.399(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.406(6) . ?
C43 C47 1.545(6) . ?
C44 C45 1.396(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(5) . ?
C47 C472 1.518(9) . ?
C47 C473 1.519(7) . ?
C47 C471 1.534(8) . ?
C471 H47A 0.9800 . ?
C471 H47B 0.9800 . ?
C471 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
C472 H47E 0.9800 . ?
C472 H47F 0.9800 . ?
C473 H47G 0.9800 . ?
C473 H47H 0.9800 . ?
C473 H47I 0.9800 . ?
C51 C52 1.393(5) . ?
C51 C56 1.402(5) . ?
C52 C53 1.401(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(5) . ?
C53 C57 1.549(4) . ?
C54 C55 1.407(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(5) . ?
C55 C58 1.525(5) . ?
C56 O56 1.398(4) . ?
O56 C66 1.391(4) . ?
C57 C572 1.481(8) . ?
C57 C573 1.505(6) . ?
C57 C571 1.519(7) . ?
C571 H57A 0.9800 . ?
C571 H57B 0.9800 . ?
C571 H57C 0.9800 . ?
C572 H57D 0.9800 . ?
C572 H57E 0.9800 . ?
C572 H57F 0.9800 . ?
C573 H57G 0.9800 . ?
C573 H57H 0.9800 . ?
C573 H57I 0.9800 . ?
C58 C581 1.529(5) . ?
C58 C65 1.532(4) . ?
C58 C582 1.541(5) . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C61 C62 1.390(4) . ?
C61 C66 1.422(4) . ?
C62 C63 1.393(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.393(5) . ?
C63 C67 1.537(4) . ?
C64 C65 1.397(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.375(5) . ?
C67 C671 1.520(6) . ?
C67 C673 1.529(5) . ?
C67 C672 1.538(5) . ?
C671 H67A 0.9800 . ?
C671 H67B 0.9800 . ?
C671 H67C 0.9800 . ?
C672 H67D 0.9800 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C673 H67G 0.9800 . ?
C673 H67H 0.9800 . ?
C673 H67I 0.9800 . ?
C71 C72 1.399(5) . ?
C71 C76 1.401(5) . ?
C72 C73 1.381(5) . ?
C72 O72 1.409(4) . ?
C73 C74 1.388(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.370(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O72 C82 1.377(4) . ?
C81 C86 1.372(5) . ?
C81 C82 1.408(5) . ?
C82 C83 1.379(5) . ?
C83 C84 1.392(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.389(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.379(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
O1A C2A 1.438(11) . ?
O1A H1A 0.8400 . ?
C2A C3A 1.405(14) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
O1B C2B 1.337(10) . ?
O1B H1B 0.8400 . ?
C2B C3B 1.481(13) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
O1C C2C 1.455(9) . ?
O1C H1C 0.8400 . ?
C2C C3C 1.509(10) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
O1D C2D 1.378(9) . ?
O1D H1D 0.8400 . ?
C2D C3D 1.446(13) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
O1E C2E 1.391(7) . ?
O1E H1E 0.8400 . ?
C2E C3E 1.467(10) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 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
N11 H11 O1B 0.88 2.14 2.929(6) 148.9 .
N12 H12 O1B 0.88 1.99 2.821(5) 157.1 .
N21 H21 O16 0.88 2.11 2.550(4) 110.4 .
N31 H31 O1E 0.88 2.30 2.904(4) 125.4 .
N32 H32 O1 0.88 2.14 2.987(4) 162.1 .
N41 H41 O1 0.88 2.10 2.904(4) 152.1 .
N42 H42 O1 0.88 1.95 2.788(3) 159.3 .
O1A H1A O3 0.84 2.41 2.754(6) 105.4 4_576
O1B H1B O1A 0.84 2.18 2.802(10) 130.5 .
O1C H1C O1D 0.84 1.88 2.699(8) 163.4 4_565
O1D H1D O4 0.84 1.95 2.766(7) 164.0 4_566
O1E H1E O1C 0.84 1.91 2.740(6) 169.5 .
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
O1 C1 N11 C81 6.8(5) . . . . ?
N12 C1 N11 C81 -174.8(3) . . . . ?
O1 C1 N12 C11 -7.0(5) . . . . ?
N11 C1 N12 C11 174.5(3) . . . . ?
O2 C2 N21 C21 -10.9(8) . . . . ?
N22 C2 N21 C21 171.6(4) . . . . ?
O2 C2 N22 C31 7.8(7) . . . . ?
N21 C2 N22 C31 -174.8(4) . . . . ?
O3 C3 N31 C41 12.0(5) . . . . ?
N32 C3 N31 C41 -170.0(3) . . . . ?
O3 C3 N32 C51 -36.4(5) . . . . ?
N31 C3 N32 C51 145.5(3) . . . . ?
O4 C4 N41 C61 -8.8(6) . . . . ?
N42 C4 N41 C61 171.6(3) . . . . ?
O4 C4 N42 C71 8.7(6) . . . . ?
N41 C4 N42 C71 -171.7(3) . . . . ?
C1 N12 C11 C12 -53.0(5) . . . . ?
C1 N12 C11 C16 133.3(3) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
N12 C11 C12 C13 -173.2(3) . . . . ?
C11 C12 C13 C14 2.1(5) . . . . ?
C11 C12 C13 C17 177.7(3) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C17 C13 C14 C15 -177.2(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C13 C14 C15 C18 174.6(3) . . . . ?
C14 C15 C16 O16 -176.6(3) . . . . ?
C18 C15 C16 O16 7.4(5) . . . . ?
C14 C15 C16 C11 4.2(5) . . . . ?
C18 C15 C16 C11 -171.8(3) . . . . ?
C12 C11 C16 C15 -3.8(5) . . . . ?
N12 C11 C16 C15 170.1(3) . . . . ?
C12 C11 C16 O16 176.9(3) . . . . ?
N12 C11 C16 O16 -9.2(4) . . . . ?
C15 C16 O16 C26 -5.1(5) . . . . ?
C11 C16 O16 C26 174.2(3) . . . . ?
C14 C13 C17 C171 59.6(4) . . . . ?
C12 C13 C17 C171 -115.8(4) . . . . ?
C14 C13 C17 C172 179.1(3) . . . . ?
C12 C13 C17 C172 3.6(5) . . . . ?
C14 C13 C17 C173 -60.9(4) . . . . ?
C12 C13 C17 C173 123.7(4) . . . . ?
C16 C15 C18 C25 -2.5(4) . . . . ?
C14 C15 C18 C25 -178.3(3) . . . . ?
C16 C15 C18 C182 -122.6(4) . . . . ?
C14 C15 C18 C182 61.6(4) . . . . ?
C16 C15 C18 C181 117.6(4) . . . . ?
C14 C15 C18 C181 -58.3(4) . . . . ?
C2 N21 C21 C22 6.5(7) . . . . ?
C2 N21 C21 C26 -171.7(4) . . . . ?
N21 C21 C22 C23 -176.0(4) . . . . ?
C26 C21 C22 C23 2.1(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C21 C22 C23 C27 -178.6(4) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C27 C23 C24 C25 178.2(4) . . . . ?
C23 C24 C25 C26 -1.5(6) . . . . ?
C23 C24 C25 C18 176.3(4) . . . . ?
C15 C18 C25 C26 -4.3(5) . . . . ?
C182 C18 C25 C26 116.2(4) . . . . ?
C181 C18 C25 C26 -124.2(4) . . . . ?
C15 C18 C25 C24 178.0(3) . . . . ?
C182 C18 C25 C24 -61.4(4) . . . . ?
C181 C18 C25 C24 58.2(4) . . . . ?
C24 C25 C26 O16 -175.3(3) . . . . ?
C18 C25 C26 O16 7.0(5) . . . . ?
C24 C25 C26 C21 4.0(5) . . . . ?
C18 C25 C26 C21 -173.7(3) . . . . ?
C16 O16 C26 C25 -2.2(5) . . . . ?
C16 O16 C26 C21 178.4(3) . . . . ?
C22 C21 C26 C25 -4.4(6) . . . . ?
N21 C21 C26 C25 173.9(3) . . . . ?
C22 C21 C26 O16 175.0(3) . . . . ?
N21 C21 C26 O16 -6.7(5) . . . . ?
C22 C23 C27 C274 -23.3(7) . . . . ?
C24 C23 C27 C274 157.9(6) . . . . ?
C22 C23 C27 C276 127.3(7) . . . . ?
C24 C23 C27 C276 -51.5(8) . . . . ?
C22 C23 C27 C271 170.4(5) . . . . ?
C24 C23 C27 C271 -8.4(7) . . . . ?
C22 C23 C27 C272 -54.2(7) . . . . ?
C24 C23 C27 C272 126.9(6) . . . . ?
C22 C23 C27 C275 -129.2(7) . . . . ?
C24 C23 C27 C275 52.0(7) . . . . ?
C22 C23 C27 C273 57.9(6) . . . . ?
C24 C23 C27 C273 -121.0(5) . . . . ?
C2 N22 C31 C32 -15.3(6) . . . . ?
C2 N22 C31 C36 163.3(4) . . . . ?
C36 C31 C32 C33 -1.3(6) . . . . ?
N22 C31 C32 C33 177.2(4) . . . . ?
C31 C32 C33 C34 2.2(6) . . . . ?
C31 C32 C33 C37 -175.5(4) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C37 C33 C34 C35 176.4(4) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C33 C34 C35 C38 179.8(4) . . . . ?
C34 C35 C36 O36 -177.2(3) . . . . ?
C38 C35 C36 O36 2.5(5) . . . . ?
C34 C35 C36 C31 1.5(6) . . . . ?
C38 C35 C36 C31 -178.8(3) . . . . ?
C32 C31 C36 C35 -0.6(6) . . . . ?
N22 C31 C36 C35 -179.2(4) . . . . ?
C32 C31 C36 O36 178.2(3) . . . . ?
N22 C31 C36 O36 -0.5(5) . . . . ?
C35 C36 O36 C46 36.8(5) . . . . ?
C31 C36 O36 C46 -142.0(3) . . . . ?
C34 C33 C37 C372 -108.6(7) . . . . ?
C32 C33 C37 C372 69.0(7) . . . . ?
C34 C33 C37 C371 10.7(7) . . . . ?
C32 C33 C37 C371 -171.7(5) . . . . ?
C34 C33 C37 C373 128.8(5) . . . . ?
C32 C33 C37 C373 -53.6(6) . . . . ?
C36 C35 C38 C381 -162.9(4) . . . . ?
C34 C35 C38 C381 16.7(6) . . . . ?
C36 C35 C38 C45 -39.6(5) . . . . ?
C34 C35 C38 C45 140.1(4) . . . . ?
C36 C35 C38 C382 76.5(4) . . . . ?
C34 C35 C38 C382 -103.8(4) . . . . ?
C3 N31 C41 C46 -69.1(5) . . . . ?
C3 N31 C41 C42 110.0(4) . . . . ?
C46 C41 C42 C43 0.9(6) . . . . ?
N31 C41 C42 C43 -178.2(4) . . . . ?
C41 C42 C43 C44 -3.6(6) . . . . ?
C41 C42 C43 C47 174.5(4) . . . . ?
C42 C43 C44 C45 2.4(7) . . . . ?
C47 C43 C44 C45 -175.7(4) . . . . ?
C43 C44 C45 C46 1.3(6) . . . . ?
C43 C44 C45 C38 -176.6(4) . . . . ?
C381 C38 C45 C44 -17.6(6) . . . . ?
C35 C38 C45 C44 -140.8(4) . . . . ?
C382 C38 C45 C44 102.5(5) . . . . ?
C381 C38 C45 C46 164.4(4) . . . . ?
C35 C38 C45 C46 41.2(5) . . . . ?
C382 C38 C45 C46 -75.5(5) . . . . ?
C42 C41 C46 O36 -177.2(3) . . . . ?
N31 C41 C46 O36 1.9(5) . . . . ?
C42 C41 C46 C45 3.0(6) . . . . ?
N31 C41 C46 C45 -177.8(3) . . . . ?
C36 O36 C46 C41 145.4(3) . . . . ?
C36 O36 C46 C45 -34.9(5) . . . . ?
C44 C45 C46 C41 -4.1(6) . . . . ?
C38 C45 C46 C41 174.0(4) . . . . ?
C44 C45 C46 O36 176.1(4) . . . . ?
C38 C45 C46 O36 -5.8(5) . . . . ?
C42 C43 C47 C472 119.5(6) . . . . ?
C44 C43 C47 C472 -62.5(7) . . . . ?
C42 C43 C47 C473 -4.3(7) . . . . ?
C44 C43 C47 C473 173.7(5) . . . . ?
C42 C43 C47 C471 -121.2(6) . . . . ?
C44 C43 C47 C471 56.8(7) . . . . ?
C3 N32 C51 C52 40.2(5) . . . . ?
C3 N32 C51 C56 -135.9(3) . . . . ?
C56 C51 C52 C53 4.0(5) . . . . ?
N32 C51 C52 C53 -172.0(3) . . . . ?
C51 C52 C53 C54 -1.1(5) . . . . ?
C51 C52 C53 C57 175.4(3) . . . . ?
C52 C53 C54 C55 -1.4(6) . . . . ?
C57 C53 C54 C55 -177.8(3) . . . . ?
C53 C54 C55 C56 0.7(5) . . . . ?
C53 C54 C55 C58 179.0(3) . . . . ?
C54 C55 C56 O56 -179.5(3) . . . . ?
C58 C55 C56 O56 2.2(5) . . . . ?
C54 C55 C56 C51 2.4(5) . . . . ?
C58 C55 C56 C51 -175.8(3) . . . . ?
C52 C51 C56 C55 -4.8(5) . . . . ?
N32 C51 C56 C55 171.5(3) . . . . ?
C52 C51 C56 O56 177.0(3) . . . . ?
N32 C51 C56 O56 -6.7(4) . . . . ?
C55 C56 O56 C66 -6.0(5) . . . . ?
C51 C56 O56 C66 172.2(3) . . . . ?
C54 C53 C57 C572 -38.1(7) . . . . ?
C52 C53 C57 C572 145.6(6) . . . . ?
C54 C53 C57 C573 -161.0(5) . . . . ?
C52 C53 C57 C573 22.6(6) . . . . ?
C54 C53 C57 C571 82.0(6) . . . . ?
C52 C53 C57 C571 -94.3(5) . . . . ?
C56 C55 C58 C581 125.6(4) . . . . ?
C54 C55 C58 C581 -52.6(4) . . . . ?
C56 C55 C58 C65 4.5(5) . . . . ?
C54 C55 C58 C65 -173.7(3) . . . . ?
C56 C55 C58 C582 -113.9(4) . . . . ?
C54 C55 C58 C582 67.9(4) . . . . ?
C4 N41 C61 C62 -0.6(6) . . . . ?
C4 N41 C61 C66 -178.5(3) . . . . ?
N41 C61 C62 C63 -177.3(3) . . . . ?
C66 C61 C62 C63 0.6(5) . . . . ?
C61 C62 C63 C64 2.2(5) . . . . ?
C61 C62 C63 C67 177.4(3) . . . . ?
C62 C63 C64 C65 -2.5(5) . . . . ?
C67 C63 C64 C65 -177.7(3) . . . . ?
C63 C64 C65 C66 -0.2(5) . . . . ?
C63 C64 C65 C58 176.5(3) . . . . ?
C55 C58 C65 C66 -8.1(5) . . . . ?
C581 C58 C65 C66 -129.2(4) . . . . ?
C582 C58 C65 C66 110.9(4) . . . . ?
C55 C58 C65 C64 175.3(3) . . . . ?
C581 C58 C65 C64 54.3(4) . . . . ?
C582 C58 C65 C64 -65.7(4) . . . . ?
C64 C65 C66 O56 -178.1(3) . . . . ?
C58 C65 C66 O56 5.3(5) . . . . ?
C64 C65 C66 C61 3.1(5) . . . . ?
C58 C65 C66 C61 -173.5(3) . . . . ?
C56 O56 C66 C65 2.1(5) . . . . ?
C56 O56 C66 C61 -179.0(3) . . . . ?
C62 C61 C66 C65 -3.3(5) . . . . ?
N41 C61 C66 C65 174.7(3) . . . . ?
C62 C61 C66 O56 177.8(3) . . . . ?
N41 C61 C66 O56 -4.2(4) . . . . ?
C64 C63 C67 C671 84.5(4) . . . . ?
C62 C63 C67 C671 -90.6(4) . . . . ?
C64 C63 C67 C673 -154.8(4) . . . . ?
C62 C63 C67 C673 30.1(5) . . . . ?
C64 C63 C67 C672 -35.1(5) . . . . ?
C62 C63 C67 C672 149.8(4) . . . . ?
C4 N42 C71 C72 174.8(4) . . . . ?
C4 N42 C71 C76 -3.9(6) . . . . ?
C76 C71 C72 C73 2.5(6) . . . . ?
N42 C71 C72 C73 -176.3(4) . . . . ?
C76 C71 C72 O72 178.9(3) . . . . ?
N42 C71 C72 O72 0.0(5) . . . . ?
C71 C72 C73 C74 -1.8(6) . . . . ?
O72 C72 C73 C74 -178.0(4) . . . . ?
C72 C73 C74 C75 0.0(7) . . . . ?
C73 C74 C75 C76 1.0(7) . . . . ?
C74 C75 C76 C71 -0.2(7) . . . . ?
C72 C71 C76 C75 -1.5(6) . . . . ?
N42 C71 C76 C75 177.2(4) . . . . ?
C73 C72 O72 C82 -84.3(4) . . . . ?
C71 C72 O72 C82 99.3(4) . . . . ?
C1 N11 C81 C86 -120.5(4) . . . . ?
C1 N11 C81 C82 62.4(5) . . . . ?
C72 O72 C82 C83 14.2(5) . . . . ?
C72 O72 C82 C81 -167.2(3) . . . . ?
C86 C81 C82 O72 -177.4(3) . . . . ?
N11 C81 C82 O72 -0.3(5) . . . . ?
C86 C81 C82 C83 1.2(6) . . . . ?
N11 C81 C82 C83 178.4(3) . . . . ?
O72 C82 C83 C84 177.3(4) . . . . ?
C81 C82 C83 C84 -1.3(6) . . . . ?
C82 C83 C84 C85 1.1(7) . . . . ?
C83 C84 C85 C86 -0.8(8) . . . . ?
C82 C81 C86 C85 -1.0(6) . . . . ?
N11 C81 C86 C85 -178.1(4) . . . . ?
C84 C85 C86 C81 0.7(7) . . . . ?
