#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/01/7150106.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_7150106
loop_
_publ_author_name
'Liu, Yu'
'Zhao, Yan-Li'
'Chen, Yong'
'Guo, Dong-Sheng'
_publ_section_title
;
 Assembly behavior of inclusion complexes of beta-cyclodextrin with
 4-hydroxyazobenzene and 4-aminoazobenzene.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              584
_journal_page_last               591
_journal_paper_doi               10.1039/b415946b
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C108 H205 N6 O91.5'
_chemical_formula_weight         3051.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.096(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.460(4)
_cell_length_b                   32.209(8)
_cell_length_c                   15.512(4)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.46
_cell_volume                     7523(3)
_computing_cell_refinement       'Bruker SMART'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50667
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.884811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3254
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1775
_refine_ls_number_reflns         13507
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1610P)²+4.3300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2595
_refine_ls_wR_factor_ref         0.2859
_reflns_number_gt                8995
_reflns_number_total             13507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415946b.txt
_cod_data_source_block           244422
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C108 H205 N6 O91.50'
_cod_database_code               7150106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O1 O 0.8310(5) 0.5534(3) 0.9377(4) 0.0431(16) Uani 1 1 d . . .
O2 O 0.9307(6) 0.6262(3) 0.9750(5) 0.056(2) Uani 1 1 d . . .
H2 H 0.9410 0.6263 1.0292 0.084 Uiso 1 1 calc R . .
O3 O 0.9998(5) 0.6241(3) 0.8199(5) 0.0506(18) Uani 1 1 d . . .
H3 H 0.9642 0.6384 0.7850 0.076 Uiso 1 1 calc R . .
O4 O 0.9602(5) 0.5146(3) 0.9479(5) 0.0518(19) Uani 1 1 d . . .
O5 O 1.0837(8) 0.4710(4) 0.8736(8) 0.103(4) Uani 1 1 d . . .
H5 H 1.1059 0.4503 0.8569 0.155 Uiso 1 1 calc R . .
O6 O 0.9749(4) 0.5480(2) 0.7251(4) 0.0366(15) Uani 1 1 d . . .
O7 O 1.0461(5) 0.6182(2) 0.6578(4) 0.0459(17) Uani 1 1 d . . .
H7 H 1.0861 0.6317 0.6445 0.069 Uiso 1 1 d R . .
O8 O 0.9500(6) 0.6047(2) 0.4811(4) 0.0485(19) Uani 1 1 d . . .
H8 H 0.9263 0.5951 0.4325 0.073 Uiso 1 1 calc R . .
O9 O 1.0476(5) 0.5047(2) 0.6418(4) 0.0421(16) Uani 1 1 d . . .
O10 O 1.0546(5) 0.4551(3) 0.4913(5) 0.0546(19) Uani 1 1 d . . .
H10 H 1.1020 0.4592 0.5268 0.082 Uiso 1 1 calc R . .
O11 O 0.8693(4) 0.5251(2) 0.4467(4) 0.0394(15) Uani 1 1 d . . .
O12 O 0.8561(5) 0.5838(3) 0.3114(5) 0.0524(19) Uani 1 1 d . . .
H12 H 0.8783 0.5868 0.3642 0.079 Uiso 1 1 calc R . .
O13 O 0.6696(5) 0.5754(3) 0.2440(4) 0.0479(18) Uani 1 1 d . . .
H13 H 0.6450 0.5632 0.1986 0.072 Uiso 1 1 calc R . .
O14 O 0.8221(5) 0.4732(3) 0.3440(6) 0.055(2) Uani 1 1 d . . .
O15 O 0.7414(8) 0.4018(4) 0.4113(9) 0.061(5) Uani 0.64(3) 1 d PDU . .
H15 H 0.7791 0.3869 0.3973 0.091 Uiso 0.64(3) 1 calc PR . .
O15' O 0.710(2) 0.4241(12) 0.2451(16) 0.17(2) Uani 0.36(3) 1 d PDU . .
H15' H 0.6661 0.4328 0.2101 0.251 Uiso 0.36(3) 1 d PR . .
O16 O 0.5886(4) 0.5061(3) 0.2984(4) 0.0422(16) Uani 1 1 d . . .
O17 O 0.4860(5) 0.5623(3) 0.1783(5) 0.0512(18) Uani 1 1 d . . .
H17 H 0.4604 0.5679 0.1273 0.077 Uiso 1 1 calc R . .
O18 O 0.3411(5) 0.5635(3) 0.2660(6) 0.0549(19) Uani 1 1 d . . .
H18 H 0.3006 0.5569 0.2894 0.082 Uiso 1 1 calc R . .
O19 O 0.4795(5) 0.4553(3) 0.2518(6) 0.054(2) Uani 1 1 d . . .
O20 O 0.3305(7) 0.4070(4) 0.2728(9) 0.094(4) Uani 1 1 d . . .
H20 H 0.2892 0.3994 0.2940 0.140 Uiso 1 1 calc R . .
O21 O 0.3459(5) 0.5005(3) 0.3943(5) 0.0461(17) Uani 1 1 d . . .
O22 O 0.2147(6) 0.5619(3) 0.3717(5) 0.057(2) Uani 1 1 d . . .
H22 H 0.1705 0.5591 0.3313 0.086 Uiso 1 1 calc R . .
O23 O 0.2367(5) 0.5757(3) 0.5578(5) 0.0510(18) Uani 1 1 d . . .
H23 H 0.2232 0.5936 0.5197 0.077 Uiso 1 1 calc R . .
O24 O 0.2581(5) 0.4568(3) 0.4596(5) 0.0530(19) Uani 1 1 d . . .
O25 O 0.2039(6) 0.4230(3) 0.6113(6) 0.063(2) Uani 1 1 d . . .
H25 H 0.1691 0.4238 0.5628 0.094 Uiso 1 1 calc R . .
O26 O 0.3341(5) 0.5138(2) 0.6678(5) 0.0470(17) Uani 1 1 d . . .
O27 O 0.2577(5) 0.5785(3) 0.7456(5) 0.0506(18) Uani 1 1 d . . .
H27 H 0.2610 0.5758 0.6939 0.076 Uiso 1 1 calc R . .
O28 O 0.4108(5) 0.5973(3) 0.8817(5) 0.0518(19) Uani 1 1 d . . .
H28 H 0.4222 0.5908 0.9342 0.078 Uiso 1 1 calc R . .
O29 O 0.3554(5) 0.4764(3) 0.7989(5) 0.055(2) Uani 1 1 d . . .
O30 O 0.4597(11) 0.4434(6) 0.9587(11) 0.106(7) Uani 0.73(3) 1 d PD . .
H30 H 0.5012 0.4368 0.9995 0.159 Uiso 0.73(3) 1 calc PR . .
O30' O 0.481(3) 0.4136(8) 0.824(2) 0.090(17) Uani 0.27(3) 1 d PD . .
H30' H 0.5269 0.3995 0.8349 0.136 Uiso 0.27(3) 1 d PR . .
O31 O 0.5481(4) 0.5379(2) 0.9102(4) 0.0412(16) Uani 1 1 d . . .
O32 O 0.5708(5) 0.6115(3) 1.0094(5) 0.0522(19) Uani 1 1 d . . .
H32 H 0.5315 0.6063 0.9656 0.078 Uiso 1 1 calc R . .
O33 O 0.7533(5) 0.6225(3) 1.0007(6) 0.055(2) Uani 1 1 d . . .
H33 H 0.7841 0.6199 1.0509 0.083 Uiso 1 1 calc R . .
O34 O 0.6505(5) 0.5049(3) 1.0205(5) 0.0497(18) Uani 1 1 d . . .
O35 O 0.8151(9) 0.4699(4) 1.0993(10) 0.118(5) Uani 1 1 d . . .
H35 H 0.7916 0.4515 1.1225 0.176 Uiso 1 1 calc R . .
O36 O 0.7710(4) 0.7397(3) 0.3343(4) 0.0425(16) Uani 1 1 d . . .
O37 O 0.8982(5) 0.6767(3) 0.3490(5) 0.054(2) Uani 1 1 d . . .
H37 H 0.8833 0.6792 0.2951 0.081 Uiso 1 1 calc R . .
O38 O 0.9649(5) 0.6869(2) 0.5338(4) 0.0445(17) Uani 1 1 d . . .
H38 H 0.9956 0.6983 0.5775 0.067 Uiso 1 1 calc R . .
O39 O 0.8836(5) 0.7885(2) 0.3714(4) 0.0460(17) Uani 1 1 d . . .
O40 O 1.0038(6) 0.8417(3) 0.4801(7) 0.065(2) Uani 1 1 d . . .
H40 H 1.0152 0.8663 0.4747 0.098 Uiso 1 1 calc R . .
O41 O 0.9157(4) 0.7606(3) 0.6065(4) 0.0417(16) Uani 1 1 d . . .
O42 O 1.0324(5) 0.7062(3) 0.7173(5) 0.0483(17) Uani 1 1 d . . .
H42 H 0.9989 0.6996 0.6703 0.072 Uiso 1 1 calc R . .
O43 O 0.9423(6) 0.7069(3) 0.8589(5) 0.0535(19) Uani 1 1 d . . .
H43 H 0.9461 0.7190 0.9061 0.080 Uiso 1 1 calc R . .
O44 O 0.9519(5) 0.8134(2) 0.7115(5) 0.0433(16) Uani 1 1 d . . .
O45 O 0.8248(7) 0.8784(3) 0.7017(8) 0.083(3) Uani 1 1 d . . .
H45 H 0.8655 0.8940 0.6974 0.125 Uiso 1 1 calc R . .
O46 O 0.8093(5) 0.7684(3) 0.8462(5) 0.0469(17) Uani 1 1 d . . .
O47 O 0.8355(6) 0.7092(3) 0.9806(5) 0.063(2) Uani 1 1 d . . .
H47 H 0.8730 0.7105 1.0272 0.094 Uiso 1 1 calc R . .
O48 O 0.6508(5) 0.6939(3) 0.9694(6) 0.059(2) Uani 1 1 d . . .
H48 H 0.6925 0.6779 0.9866 0.089 Uiso 1 1 calc R . .
O49 O 0.7415(5) 0.8126(3) 0.9318(6) 0.058(2) Uani 1 1 d . . .
O50 O 0.5969(10) 0.8468(5) 0.9928(9) 0.089(4) Uani 0.773(17) 1 d PDU . .
H50 H 0.5461 0.8446 0.9998 0.133 Uiso 0.773(17) 1 d PR . .
O50' O 0.617(3) 0.8798(8) 0.860(3) 0.089(4) Uani 0.227(17) 1 d PDU . .
H50' H 0.5781 0.8852 0.8166 0.133 Uiso 0.227(17) 1 d PR . .
O51 O 0.5333(5) 0.7529(3) 0.8726(4) 0.0451(17) Uani 1 1 d . . .
O52 O 0.4626(5) 0.6870(3) 0.9503(4) 0.0517(19) Uani 1 1 d . . .
H52 H 0.4908 0.6967 0.9971 0.078 Uiso 1 1 calc R . .
O53 O 0.3251(5) 0.6684(3) 0.7992(5) 0.055(2) Uani 1 1 d . . .
H53 H 0.3085 0.6619 0.7470 0.083 Uiso 1 1 calc R . .
O54 O 0.4022(5) 0.7901(3) 0.8633(5) 0.055(2) Uani 1 1 d . . .
O55 O 0.2293(9) 0.8194(4) 0.7617(9) 0.106(4) Uani 1 1 d . . .
H55 H 0.2012 0.8403 0.7424 0.158 Uiso 1 1 calc R . .
O56 O 0.2952(4) 0.7310(2) 0.6655(4) 0.0401(15) Uani 1 1 d . . .
O57 O 0.2015(5) 0.6564(2) 0.6381(4) 0.0461(17) Uani 1 1 d . . .
H57 H 0.2337 0.6648 0.6843 0.069 Uiso 1 1 calc R . .
O58 O 0.2145(6) 0.6468(3) 0.4596(5) 0.0516(19) Uani 1 1 d . . .
H58 H 0.2449 0.6441 0.4229 0.077 Uiso 1 1 calc R . .
O59 O 0.1836(4) 0.7638(2) 0.5605(4) 0.0406(16) Uani 1 1 d . . .
O60 O 0.1089(6) 0.7954(3) 0.3875(6) 0.069(2) Uani 1 1 d . . .
H60 H 0.0793 0.8127 0.4068 0.104 Uiso 1 1 calc R . .
O61 O 0.2751(4) 0.7173(3) 0.3823(4) 0.0425(16) Uani 1 1 d . . .
O62 O 0.2340(6) 0.6443(3) 0.2843(5) 0.056(2) Uani 1 1 d . . .
H62 H 0.2459 0.6454 0.3386 0.083 Uiso 1 1 calc R . .
O63 O 0.3882(6) 0.6451(3) 0.2135(6) 0.0547(19) Uani 1 1 d . . .
H63 H 0.3880 0.6242 0.2437 0.082 Uiso 1 1 calc R . .
O64 O 0.2677(5) 0.7558(3) 0.2557(5) 0.0540(19) Uani 1 1 d . . .
O65 O 0.3392(10) 0.7993(4) 0.1287(8) 0.106(4) Uani 1 1 d . . .
H65 H 0.3275 0.7757 0.1102 0.160 Uiso 1 1 calc R . .
O66 O 0.4870(4) 0.7202(3) 0.2360(4) 0.0384(15) Uani 1 1 d . . .
O67 O 0.5499(5) 0.6489(2) 0.1652(5) 0.0444(17) Uani 1 1 d . . .
H67 H 0.5126 0.6471 0.1184 0.067 Uiso 1 1 calc R . .
O68 O 0.7281(5) 0.6591(3) 0.2528(6) 0.057(2) Uani 1 1 d . . .
H68 H 0.7744 0.6650 0.2882 0.085 Uiso 1 1 calc R . .
O70 O 0.7195(7) 0.8110(4) 0.1510(7) 0.080(3) Uani 1 1 d . . .
H70 H 0.7264 0.7872 0.1349 0.119 Uiso 1 1 calc R . .
O69 O 0.5700(5) 0.7618(3) 0.1623(5) 0.0479(18) Uani 1 1 d . . .
C1 C 0.9224(7) 0.5516(4) 0.9739(6) 0.044(2) Uani 1 1 d . . .
H1 H 0.9321 0.5518 1.0385 0.053 Uiso 1 1 calc R . .
C2 C 0.9651(7) 0.5896(3) 0.9456(7) 0.045(2) Uani 1 1 d . . .
H2A H 1.0287 0.5885 0.9730 0.054 Uiso 1 1 calc R . .
C3 C 0.9548(7) 0.5899(3) 0.8481(6) 0.041(2) Uani 1 1 d . . .
H3A H 0.8915 0.5917 0.8196 0.049 Uiso 1 1 calc R . .
C4 C 0.9931(6) 0.5495(3) 0.8181(6) 0.038(2) Uani 1 1 d . . .
H4 H 1.0575 0.5488 0.8419 0.046 Uiso 1 1 calc R . .
C5 C 0.9504(7) 0.5118(3) 0.8510(6) 0.040(2) Uani 1 1 d . . .
H5A H 0.8870 0.5115 0.8224 0.049 Uiso 1 1 calc R . .
C6 C 0.9898(9) 0.4715(4) 0.8349(8) 0.062(3) Uani 1 1 d . . .
H6A H 0.9611 0.4493 0.8602 0.074 Uiso 1 1 calc R . .
H6B H 0.9799 0.4667 0.7717 0.074 Uiso 1 1 calc R . .
C7 C 1.0469(6) 0.5444(3) 0.6830(5) 0.034(2) Uani 1 1 d . . .
H7A H 1.1026 0.5479 0.7274 0.041 Uiso 1 1 calc R . .
C8 C 1.0398(7) 0.5782(3) 0.6149(6) 0.038(2) Uani 1 1 d . . .
H8A H 1.0896 0.5754 0.5859 0.045 Uiso 1 1 calc R . .
C9 C 0.9559(7) 0.5734(3) 0.5469(5) 0.033(2) Uani 1 1 d . . .
H9 H 0.9055 0.5761 0.5750 0.040 Uiso 1 1 calc R . .
C10 C 0.9538(6) 0.5304(3) 0.5048(5) 0.0299(19) Uani 1 1 d . . .
H10A H 0.9997 0.5290 0.4706 0.036 Uiso 1 1 calc R . .
C11 C 0.9703(6) 0.4965(3) 0.5741(5) 0.033(2) Uani 1 1 d . . .
H11 H 0.9190 0.4951 0.6013 0.040 Uiso 1 1 calc R . .
C12 C 0.9839(8) 0.4545(3) 0.5374(8) 0.048(3) Uani 1 1 d . . .
H12A H 0.9977 0.4346 0.5854 0.058 Uiso 1 1 calc R . .
H12B H 0.9294 0.4457 0.4971 0.058 Uiso 1 1 calc R . .
C13 C 0.8637(6) 0.5114(4) 0.3586(7) 0.047(3) Uani 1 1 d . . .
H13A H 0.9239 0.5089 0.3487 0.057 Uiso 1 1 calc R . .
C14 C 0.8140(6) 0.5446(3) 0.2975(5) 0.040(2) Uani 1 1 d . . .
H14 H 0.8142 0.5361 0.2368 0.048 Uiso 1 1 calc R . .
C15 C 0.7183(6) 0.5469(3) 0.3039(5) 0.033(2) Uani 1 1 d . . .
H15A H 0.7159 0.5551 0.3642 0.040 Uiso 1 1 calc R . .
C16 C 0.6779(6) 0.5036(3) 0.2850(7) 0.043(2) Uani 1 1 d . . .
H16 H 0.6772 0.4952 0.2241 0.052 Uiso 1 1 calc R . .
C17 C 0.7294(7) 0.4726(4) 0.3504(10) 0.063(4) Uani 1 1 d . . .
H17A H 0.7262 0.4810 0.4103 0.075 Uiso 1 1 calc R . .
C18 C 0.6995(10) 0.4277(4) 0.3359(10) 0.081(5) Uani 1 1 d DU . .
C19 C 0.5184(7) 0.4919(3) 0.2270(7) 0.043(2) Uani 1 1 d . . .
H19 H 0.5423 0.4863 0.1748 0.052 Uiso 1 1 calc R . .
C20 C 0.4493(7) 0.5257(4) 0.2058(7) 0.045(2) Uani 1 1 d . . .
H20A H 0.4014 0.5162 0.1571 0.054 Uiso 1 1 calc R . .
C21 C 0.4100(7) 0.5339(3) 0.2869(8) 0.044(2) Uani 1 1 d . . .
H21 H 0.4567 0.5442 0.3360 0.053 Uiso 1 1 calc R . .
C22 C 0.3736(7) 0.4939(3) 0.3135(7) 0.042(2) Uani 1 1 d . . .
H22A H 0.3222 0.4855 0.2673 0.050 Uiso 1 1 calc R . .
C23 C 0.4432(7) 0.4589(3) 0.3276(7) 0.042(2) Uani 1 1 d . . .
H23A H 0.4907 0.4654 0.3793 0.050 Uiso 1 1 calc R . .
C24 C 0.4030(9) 0.4175(4) 0.3410(11) 0.066(4) Uani 1 1 d . . .
H24A H 0.4481 0.3962 0.3455 0.079 Uiso 1 1 calc R . .
H24B H 0.3841 0.4181 0.3965 0.079 Uiso 1 1 calc R . .
C25 C 0.2585(7) 0.4906(4) 0.4001(8) 0.046(3) Uani 1 1 d . . .
H25A H 0.2235 0.4831 0.3412 0.055 Uiso 1 1 calc R . .
C26 C 0.2199(7) 0.5284(4) 0.4319(8) 0.048(3) Uani 1 1 d . . .
H26 H 0.1595 0.5217 0.4372 0.058 Uiso 1 1 calc R . .
C27 C 0.2727(7) 0.5406(3) 0.5215(7) 0.043(2) Uani 1 1 d . . .
H27A H 0.3336 0.5470 0.5173 0.052 Uiso 1 1 calc R . .
C28 C 0.2751(7) 0.5038(3) 0.5858(7) 0.043(2) Uani 1 1 d . . .
H28A H 0.2154 0.4994 0.5957 0.051 Uiso 1 1 calc R . .
C29 C 0.3060(7) 0.4640(4) 0.5481(8) 0.049(3) Uani 1 1 d . . .
H29 H 0.3694 0.4664 0.5489 0.059 Uiso 1 1 calc R . .
C30 C 0.2917(8) 0.4265(4) 0.5999(8) 0.052(3) Uani 1 1 d . . .
H30A H 0.3060 0.4019 0.5699 0.063 Uiso 1 1 calc R . .
H30B H 0.3321 0.4276 0.6577 0.063 Uiso 1 1 calc R . .
C31 C 0.3033(7) 0.5072(3) 0.7453(7) 0.045(2) Uani 1 1 d . . .
H31 H 0.2414 0.4978 0.7290 0.054 Uiso 1 1 calc R . .
C32 C 0.3079(7) 0.5472(4) 0.7974(7) 0.047(3) Uani 1 1 d . . .
H32A H 0.2833 0.5422 0.8494 0.056 Uiso 1 1 calc R . .
C33 C 0.4051(7) 0.5608(3) 0.8290(7) 0.042(2) Uani 1 1 d . . .
H33A H 0.4308 0.5661 0.7778 0.050 Uiso 1 1 calc R . .
C34 C 0.4561(7) 0.5262(3) 0.8847(7) 0.045(2) Uani 1 1 d . . .
H34 H 0.4324 0.5215 0.9374 0.054 Uiso 1 1 calc R . .
C35 C 0.4467(7) 0.4864(3) 0.8279(7) 0.047(3) Uani 1 1 d . . .
H35A H 0.4722 0.4912 0.7764 0.057 Uiso 1 1 calc R . .
C36 C 0.4922(11) 0.4501(4) 0.8795(9) 0.085(5) Uani 1 1 d D . .
C37 C 0.5878(7) 0.5376(3) 0.9979(7) 0.043(2) Uani 1 1 d . . .
H37A H 0.5418 0.5339 1.0315 0.052 Uiso 1 1 calc R . .
C38 C 0.6341(7) 0.5784(4) 1.0246(6) 0.044(2) Uani 1 1 d . . .
H38A H 0.6617 0.5774 1.0880 0.053 Uiso 1 1 calc R . .
C39 C 0.7067(6) 0.5848(3) 0.9741(6) 0.038(2) Uani 1 1 d . . .
H39 H 0.6805 0.5855 0.9104 0.045 Uiso 1 1 calc R . .
C40 C 0.7706(7) 0.5488(3) 0.9952(6) 0.040(2) Uani 1 1 d . . .
H40A H 0.8031 0.5501 1.0572 0.048 Uiso 1 1 calc R . .
C41 C 0.7237(7) 0.5079(4) 0.9767(8) 0.048(3) Uani 1 1 d . . .
H41 H 0.6997 0.5057 0.9128 0.057 Uiso 1 1 calc R . .
C42 C 0.7801(9) 0.4696(4) 1.0069(11) 0.068(4) Uani 1 1 d . . .
H42A H 0.7441 0.4450 0.9910 0.081 Uiso 1 1 calc R . .
H42B H 0.8285 0.4686 0.9767 0.081 Uiso 1 1 calc R . .
C43 C 0.8604(6) 0.7494(3) 0.3350(5) 0.035(2) Uani 1 1 d U . .
H43A H 0.8682 0.7491 0.2740 0.042 Uiso 1 1 calc R . .
C44 C 0.9194(7) 0.7159(3) 0.3880(7) 0.041(2) Uani 1 1 d . . .
H44 H 0.9813 0.7222 0.3876 0.049 Uiso 1 1 calc R . .
C45 C 0.9098(7) 0.7168(3) 0.4811(6) 0.039(2) Uani 1 1 d . . .
H45A H 0.8478 0.7108 0.4819 0.047 Uiso 1 1 calc R . .
C46 C 0.9333(6) 0.7609(3) 0.5195(5) 0.033(2) Uani 1 1 d . . .
H46 H 0.9966 0.7663 0.5241 0.040 Uiso 1 1 calc R . .
C47 C 0.8793(7) 0.7937(3) 0.4628(7) 0.042(2) Uani 1 1 d . . .
H47A H 0.8174 0.7913 0.4674 0.051 Uiso 1 1 calc R . .
C48 C 0.9124(9) 0.8376(4) 0.4896(8) 0.056(3) Uani 1 1 d . . .
H48A H 0.8750 0.8578 0.4522 0.067 Uiso 1 1 calc R . .
H48B H 0.9096 0.8428 0.5504 0.067 Uiso 1 1 calc R . .
C49 C 0.9790(7) 0.7766(4) 0.6771(7) 0.044(2) Uani 1 1 d . . .
H49 H 1.0332 0.7824 0.6564 0.053 Uiso 1 1 calc R . .
C50 C 1.0007(7) 0.7436(3) 0.7498(6) 0.037(2) Uani 1 1 d . . .
H50A H 1.0485 0.7545 0.7969 0.044 Uiso 1 1 calc R . .
C51 C 0.9219(7) 0.7358(3) 0.7887(7) 0.043(2) Uani 1 1 d . . .
H51 H 0.8740 0.7244 0.7424 0.052 Uiso 1 1 calc R . .
C52 C 0.8905(7) 0.7760(4) 0.8202(7) 0.042(2) Uani 1 1 d . . .
H52A H 0.9351 0.7867 0.8706 0.050 Uiso 1 1 calc R . .
C53 C 0.8730(7) 0.8078(4) 0.7459(7) 0.047(3) Uani 1 1 d . . .
H53A H 0.8238 0.7984 0.6984 0.056 Uiso 1 1 calc R . .
C54 C 0.8538(10) 0.8512(4) 0.7740(9) 0.060(3) Uani 1 1 d . . .
H54A H 0.8086 0.8498 0.8082 0.072 Uiso 1 1 calc R . .
H54B H 0.9073 0.8625 0.8121 0.072 Uiso 1 1 calc R . .
C55 C 0.8023(8) 0.7797(4) 0.9329(8) 0.051(3) Uani 1 1 d . . .
H55A H 0.8609 0.7886 0.9666 0.061 Uiso 1 1 calc R . .
C56 C 0.7736(8) 0.7414(4) 0.9775(6) 0.051(3) Uani 1 1 d . . .
H56 H 0.7712 0.7487 1.0383 0.062 Uiso 1 1 calc R . .
C57 C 0.6801(7) 0.7287(4) 0.9270(6) 0.042(2) Uani 1 1 d . . .
H57A H 0.6815 0.7213 0.8661 0.051 Uiso 1 1 calc R . .
C58 C 0.6183(8) 0.7641(4) 0.9262(6) 0.047(3) Uani 1 1 d . . .
H58A H 0.6126 0.7698 0.9867 0.057 Uiso 1 1 calc R . .
C59 C 0.6528(8) 0.8034(4) 0.8871(8) 0.052(3) Uani 1 1 d . . .
H59 H 0.6499 0.7992 0.8239 0.062 Uiso 1 1 calc R . .
C60 C 0.5967(10) 0.8415(4) 0.8998(9) 0.076(4) Uani 1 1 d D . .
C61 C 0.4574(7) 0.7587(3) 0.9091(6) 0.043(2) Uani 1 1 d . . .
H61 H 0.4768 0.7665 0.9716 0.052 Uiso 1 1 calc R . .
C62 C 0.4082(7) 0.7182(4) 0.9019(6) 0.042(2) Uani 1 1 d . . .
H62A H 0.3562 0.7218 0.9274 0.051 Uiso 1 1 calc R . .
C63 C 0.3764(7) 0.7065(3) 0.8063(7) 0.042(2) Uani 1 1 d . . .
H63A H 0.4275 0.7025 0.7795 0.051 Uiso 1 1 calc R . .
C64 C 0.3180(7) 0.7411(3) 0.7585(8) 0.048(3) Uani 1 1 d . . .
H64 H 0.2641 0.7435 0.7813 0.057 Uiso 1 1 calc R . .
C65 C 0.3688(8) 0.7818(3) 0.7706(8) 0.052(3) Uani 1 1 d . . .
H65A H 0.4186 0.7800 0.7414 0.063 Uiso 1 1 calc R . .
C66 C 0.3102(11) 0.8185(4) 0.7332(10) 0.077(5) Uani 1 1 d . . .
H66A H 0.3426 0.8441 0.7513 0.092 Uiso 1 1 calc R . .
H66B H 0.2972 0.8173 0.6691 0.092 Uiso 1 1 calc R . .
C67 C 0.2051(7) 0.7317(3) 0.6219(5) 0.036(2) Uani 1 1 d . . .
H67A H 0.1697 0.7352 0.6665 0.044 Uiso 1 1 calc R . .
C68 C 0.1834(6) 0.6886(3) 0.5779(6) 0.033(2) Uani 1 1 d U . .
H68A H 0.1201 0.6878 0.5492 0.040 Uiso 1 1 calc R . .
C69 C 0.2368(6) 0.6849(3) 0.5065(6) 0.035(2) Uani 1 1 d . . .
H69 H 0.3003 0.6848 0.5346 0.042 Uiso 1 1 calc R . .
C70 C 0.2167(6) 0.7210(3) 0.4433(5) 0.035(2) Uani 1 1 d . . .
H70A H 0.1549 0.7192 0.4101 0.042 Uiso 1 1 calc R . .
C71 C 0.2311(7) 0.7621(3) 0.4914(6) 0.038(2) Uani 1 1 d . . .
H71 H 0.2946 0.7654 0.5175 0.046 Uiso 1 1 calc R . .
C72 C 0.1993(9) 0.7993(4) 0.4319(8) 0.057(3) Uani 1 1 d . . .
H72A H 0.2069 0.8244 0.4674 0.068 Uiso 1 1 calc R . .
H72B H 0.2354 0.8019 0.3885 0.068 Uiso 1 1 calc R . .
C73 C 0.2393(7) 0.7197(4) 0.2941(7) 0.048(3) Uani 1 1 d . . .
H73 H 0.1745 0.7204 0.2847 0.058 Uiso 1 1 calc R . .
C74 C 0.2648(7) 0.6818(4) 0.2492(6) 0.043(2) Uani 1 1 d . . .
H74 H 0.2365 0.6836 0.1860 0.052 Uiso 1 1 calc R . .
C75 C 0.3639(7) 0.6801(3) 0.2586(6) 0.038(2) Uani 1 1 d . . .
H75 H 0.3934 0.6785 0.3214 0.046 Uiso 1 1 calc R . .
C76 C 0.3931(6) 0.7192(3) 0.2188(6) 0.040(2) Uani 1 1 d . . .
H76 H 0.3678 0.7201 0.1549 0.048 Uiso 1 1 calc R . .
C77 C 0.3628(7) 0.7585(4) 0.2650(7) 0.044(2) Uani 1 1 d . . .
H77 H 0.3925 0.7587 0.3280 0.053 Uiso 1 1 calc R . .
C78 C 0.3813(11) 0.7979(4) 0.2235(11) 0.079(4) Uani 1 1 d . . .
H78A H 0.3598 0.8209 0.2531 0.094 Uiso 1 1 calc R . .
H78B H 0.4450 0.8011 0.2312 0.094 Uiso 1 1 calc R . .
C79 C 0.5282(6) 0.7234(4) 0.1625(5) 0.037(2) Uani 1 1 d . . .
H79 H 0.4826 0.7205 0.1075 0.045 Uiso 1 1 calc R . .
C80 C 0.5943(6) 0.6878(3) 0.1689(7) 0.040(2) Uani 1 1 d . . .
H80 H 0.6219 0.6896 0.1181 0.049 Uiso 1 1 calc R . .
C81 C 0.6651(6) 0.6919(3) 0.2506(6) 0.039(2) Uani 1 1 d . . .
H81 H 0.6390 0.6898 0.3024 0.046 Uiso 1 1 calc R . .
C82 C 0.7092(7) 0.7338(3) 0.2502(6) 0.040(2) Uani 1 1 d . . .
H82 H 0.7410 0.7348 0.2024 0.048 Uiso 1 1 calc R . .
C83 C 0.6407(7) 0.7689(3) 0.2382(7) 0.044(2) Uani 1 1 d . . .
H83 H 0.6161 0.7707 0.2910 0.053 Uiso 1 1 calc R . .
C84 C 0.6795(8) 0.8099(4) 0.2228(8) 0.055(3) Uani 1 1 d . . .
H84A H 0.6327 0.8307 0.2137 0.065 Uiso 1 1 calc R . .
H84B H 0.7233 0.8176 0.2757 0.065 Uiso 1 1 calc R . .
C91 C 0.7876(7) 0.4049(3) 0.7331(8) 0.121(7) Uiso 1 1 d GD . .
C92 C 0.7974(9) 0.4265(4) 0.6584(9) 0.122(7) Uiso 1 1 d GD . .
H92 H 0.8393 0.4179 0.6276 0.146 Uiso 1 1 calc R . .
C93 C 0.7447(10) 0.4610(4) 0.6297(8) 0.148(9) Uiso 1 1 d GD . .
H93 H 0.7513 0.4755 0.5797 0.178 Uiso 1 1 calc R . .
C94 C 0.6821(8) 0.4739(3) 0.6758(8) 0.138(8) Uiso 1 1 d GD . .
C95 C 0.6723(9) 0.4523(4) 0.7505(9) 0.179(12) Uiso 1 1 d GD . .
H95 H 0.6304 0.4609 0.7813 0.215 Uiso 1 1 calc R . .
C96 C 0.7250(10) 0.4178(4) 0.7792(8) 0.126(7) Uiso 1 1 d GD . .
H96 H 0.7184 0.4033 0.8292 0.152 Uiso 1 1 calc R . .
N1 N 0.8414(11) 0.3683(4) 0.7664(13) 0.179(9) Uiso 1 1 d D . .
H1A H 0.8808 0.3596 0.7394 0.215 Uiso 1 1 calc R . .
H1B H 0.8337 0.3557 0.8129 0.215 Uiso 1 1 calc R . .
N2 N 0.6236(11) 0.5100(4) 0.6498(10) 0.144(7) Uiso 1 1 d D . .
N3 N 0.6313(12) 0.5281(5) 0.5817(11) 0.161(8) Uiso 1 1 d D . .
C101 C 0.4671(12) 0.6337(5) 0.5042(14) 0.187(13) Uiso 1 1 d GD . .
H101 H 0.4315 0.6568 0.4868 0.224 Uiso 1 1 calc R . .
C102 C 0.5265(14) 0.6209(5) 0.4544(12) 0.164(10) Uiso 1 1 d GD . .
H102 H 0.5306 0.6354 0.4037 0.196 Uiso 1 1 calc R . .
C103 C 0.5799(11) 0.5863(5) 0.4805(10) 0.189(13) Uiso 1 1 d GD . .
H103 H 0.6196 0.5777 0.4471 0.227 Uiso 1 1 calc R . .
C104 C 0.5738(9) 0.5645(4) 0.5563(9) 0.134(8) Uiso 1 1 d GD . .
C105 C 0.5144(11) 0.5774(5) 0.6061(10) 0.163(10) Uiso 1 1 d GD . .
H105 H 0.5104 0.5628 0.6568 0.196 Uiso 1 1 calc R . .
C106 C 0.4611(12) 0.6120(6) 0.5801(13) 0.170(11) Uiso 1 1 d GD . .
H106 H 0.4214 0.6205 0.6134 0.204 Uiso 1 1 calc R . .
N4 N 0.3873(14) 0.8943(5) 0.4593(17) 0.276(18) Uiso 1 1 d DU . .
H4A H 0.3482 0.8996 0.4893 0.331 Uiso 1 1 calc R . .
H4B H 0.3921 0.9101 0.4160 0.331 Uiso 1 1 calc R . .
C111 C 0.4459(11) 0.8580(4) 0.4819(12) 0.165(10) Uiso 1 1 d GDU . .
C112 C 0.4386(12) 0.8322(5) 0.5518(12) 0.164(10) Uiso 1 1 d GDU . .
H112 H 0.3963 0.8378 0.5843 0.197 Uiso 1 1 calc R . .
C113 C 0.4945(13) 0.7981(5) 0.5729(12) 0.230(15) Uiso 1 1 d GDU . .
H113 H 0.4896 0.7809 0.6196 0.276 Uiso 1 1 calc R . .
C114 C 0.5577(12) 0.7898(5) 0.5242(12) 0.146(8) Uiso 1 1 d GDU . .
C115 C 0.5650(12) 0.8156(5) 0.4543(12) 0.165(10) Uiso 1 1 d GDU . .
H115 H 0.6073 0.8100 0.4218 0.197 Uiso 1 1 calc R . .
C116 C 0.5091(12) 0.8497(4) 0.4332(11) 0.165(10) Uiso 1 1 d GDU . .
H116 H 0.5140 0.8669 0.3865 0.198 Uiso 1 1 calc R . .
N5 N 0.6157(16) 0.7535(6) 0.5460(15) 0.193(10) Uiso 1 1 d DU . .
N6 N 0.6083(15) 0.7329(6) 0.6126(14) 0.177(9) Uiso 1 1 d DU . .
C121 C 0.7693(16) 0.6244(6) 0.659(2) 0.232(16) Uiso 1 1 d GDU . .
H121 H 0.8045 0.6007 0.6687 0.278 Uiso 1 1 calc R . .
C122 C 0.7148(18) 0.6344(7) 0.7155(17) 0.207(14) Uiso 1 1 d GDU . .
H122 H 0.7135 0.6174 0.7636 0.249 Uiso 1 1 calc R . .
C123 C 0.6622(16) 0.6699(7) 0.7004(14) 0.261(18) Uiso 1 1 d GDU . .
H123 H 0.6257 0.6766 0.7385 0.313 Uiso 1 1 calc R . .
C124 C 0.6642(11) 0.6953(5) 0.6285(12) 0.213(14) Uiso 1 1 d GDU . .
C125 C 0.7187(17) 0.6852(8) 0.5716(15) 0.267(19) Uiso 1 1 d GDU . .
H125 H 0.7201 0.7022 0.5234 0.321 Uiso 1 1 calc R . .
C126 C 0.7713(19) 0.6498(9) 0.587(2) 0.34(2) Uiso 1 1 d GDU . .
H126 H 0.8078 0.6431 0.5485 0.404 Uiso 1 1 calc R . .
O71 O 0.1080(6) 0.8690(3) 0.6360(7) 0.078(3) Uani 1 1 d . . .
O72 O 0.0282(7) 0.4215(3) 0.3250(6) 0.076(3) Uani 1 1 d . . .
O73 O 0.1690(8) 0.4191(4) 0.7768(9) 0.101(3) Uani 1 1 d . . .
O74 O 0.8848(10) 0.6206(5) 0.1679(8) 0.114(4) Uani 1 1 d . . .
O75 O 0.9891(10) 0.4792(5) 0.1837(9) 0.129(5) Uani 1 1 d . . .
O76 O 0.0395(9) 0.7775(6) 0.2137(8) 0.131(5) Uani 1 1 d . . .
O77 O 0.0483(8) 0.6370(6) 0.3365(12) 0.157(8) Uani 1 1 d . . .
O78 O 0.8950(10) 0.8266(7) 0.1504(12) 0.160(7) Uani 1 1 d U . .
O79 O 0.0203(17) 0.3698(7) 0.7019(14) 0.187(8) Uani 1 1 d U . .
O80 O 0.937(2) 0.7071(7) 0.1473(13) 0.211(11) Uani 1 1 d U . .
O81 O 0.3334(16) 0.6519(8) 0.0238(13) 0.197(10) Uani 1 1 d U . .
O82 O 0.4355(17) 0.8507(6) 0.0436(14) 0.182(9) Uani 1 1 d U . .
O83 O 0.6978(11) 0.9084(8) 0.0703(16) 0.199(11) Uani 1 1 d U . .
O84 O 0.0406(12) 0.5540(7) 0.2584(19) 0.201(10) Uani 1 1 d U . .
O85 O 0.1857(11) 0.6104(9) 0.8776(17) 0.203(10) Uani 1 1 d U . .
O86 O 0.2543(19) 0.4358(11) 0.0906(16) 0.124(10) Uani 0.50 1 d PU . .
O87 O 0.182(2) 0.5769(13) 0.1210(17) 0.162(15) Uani 0.50 1 d PU . .
O88 O 0.1473(18) 0.7853(13) 0.0792(18) 0.152(14) Uani 0.50 1 d PU . .
O89 O 0.914(3) 0.8815(12) 0.0194(19) 0.182(17) Uani 0.50 1 d PU . .
O90 O 0.567(3) 0.4110(9) 0.102(2) 0.152(14) Uani 0.50 1 d PU . .
O91 O 0.354(2) 0.5812(16) 0.0415(15) 0.173(16) Uani 0.50 1 d PU . .
O92 O 0.095(2) 0.6965(15) 0.015(2) 0.190(19) Uani 0.50 1 d PU . .
O93 O 0.0771(19) 0.6374(15) 0.132(2) 0.198(19) Uani 0.50 1 d PU . .
O94 O 0.1674(15) 0.6868(14) 0.858(2) 0.163(15) Uani 0.50 1 d PU . .
O95 O 0.246(3) 0.866(2) 0.913(2) 0.28(3) Uani 0.50 1 d PU . .
O96 O 0.075(3) 0.4426(13) 0.053(3) 0.157(12) Uani 0.50 1 d PU . .
O97 O 0.210(3) 0.528(2) 0.994(4) 0.26(3) Uani 0.50 1 d PU . .
O98 O 0.125(2) 0.4880(15) 0.070(3) 0.177(15) Uani 0.50 1 d PU . .
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C1 O1 C40 119.1(7) . . ?
C2 O2 H2 109.5 . . ?
C3 O3 H3 109.5 . . ?
C1 O4 C5 112.5(7) . . ?
C6 O5 H5 109.5 . . ?
C4 O6 C7 118.7(7) . . ?
C8 O7 H7 109.5 . . ?
C9 O8 H8 109.5 . . ?
C11 O9 C7 114.0(7) . . ?
C12 O10 H10 109.5 . . ?
C13 O11 C10 119.7(7) . . ?
C14 O12 H12 109.5 . . ?
C15 O13 H13 109.5 . . ?
C13 O14 C17 115.3(8) . . ?
C18 O15 H15 109.5 . . ?
C18 O15' H15' 110.4 . . ?
C19 O16 C16 116.8(7) . . ?
C20 O17 H17 109.5 . . ?
C21 O18 H18 109.5 . . ?
C19 O19 C23 115.3(8) . . ?
C24 O20 H20 109.5 . . ?
C25 O21 C22 120.2(8) . . ?
C26 O22 H22 109.5 . . ?
C27 O23 H23 109.5 . . ?
C29 O24 C25 114.9(8) . . ?
C30 O25 H25 109.5 . . ?
C31 O26 C28 117.1(8) . . ?
C32 O27 H27 109.5 . . ?
C33 O28 H28 109.5 . . ?
C35 O29 C31 114.7(8) . . ?
C36 O30 H30 109.5 . . ?
C36 O30' H30' 110.1 . . ?
C37 O31 C34 117.8(8) . . ?
C38 O32 H32 109.5 . . ?
C39 O33 H33 109.5 . . ?
C37 O34 C41 113.3(8) . . ?
C42 O35 H35 109.5 . . ?
C43 O36 C82 118.8(7) . . ?
C44 O37 H37 109.5 . . ?
C45 O38 H38 109.5 . . ?
C43 O39 C47 116.0(7) . . ?
C48 O40 H40 109.5 . . ?
C49 O41 C46 119.2(7) . . ?
C50 O42 H42 109.5 . . ?
C51 O43 H43 109.5 . . ?
C49 O44 C53 112.6(8) . . ?
C54 O45 H45 109.5 . . ?
C55 O46 C52 119.0(8) . . ?
C56 O47 H47 109.5 . . ?
C57 O48 H48 109.5 . . ?
C55 O49 C59 114.6(8) . . ?
C60 O50 H50 109.6 . . ?
C60 O50' H50' 109.7 . . ?
C61 O51 C58 117.7(7) . . ?
C62 O52 H52 109.5 . . ?
C63 O53 H53 109.5 . . ?
C61 O54 C65 114.1(8) . . ?
C66 O55 H55 109.5 . . ?
C67 O56 C64 118.0(7) . . ?
C68 O57 H57 109.5 . . ?
C69 O58 H58 109.5 . . ?
C67 O59 C71 113.7(7) . . ?
C72 O60 H60 109.5 . . ?
C73 O61 C70 118.8(7) . . ?
C74 O62 H62 109.5 . . ?
C75 O63 H63 109.5 . . ?
C73 O64 C77 114.2(7) . . ?
C78 O65 H65 109.5 . . ?
C76 O66 C79 118.4(7) . . ?
C80 O67 H67 109.5 . . ?
C81 O68 H68 109.5 . . ?
C84 O70 H70 109.5 . . ?
C79 O69 C83 114.1(7) . . ?
O1 C1 O4 111.2(8) . . ?
O1 C1 C2 108.7(8) . . ?
O4 C1 C2 111.3(8) . . ?
O1 C1 H1 108.5 . . ?
O4 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
O2 C2 C3 111.3(9) . . ?
O2 C2 C1 111.3(9) . . ?
C3 C2 C1 110.5(8) . . ?
O2 C2 H2A 107.9 . . ?
C3 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
O3 C3 C2 111.8(8) . . ?
O3 C3 C4 108.2(8) . . ?
C2 C3 C4 110.0(8) . . ?
O3 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
O6 C4 C5 108.3(8) . . ?
O6 C4 C3 109.7(7) . . ?
C5 C4 C3 110.2(8) . . ?
O6 C4 H4 109.5 . . ?
C5 C4 H4 109.5 . . ?
C3 C4 H4 109.5 . . ?
O4 C5 C6 105.8(8) . . ?
O4 C5 C4 109.9(8) . . ?
C6 C5 C4 114.6(9) . . ?
O4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
O5 C6 C5 110.8(11) . . ?
O5 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
O5 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O6 C7 O9 111.5(8) . . ?
O6 C7 C8 108.9(8) . . ?
O9 C7 C8 109.8(7) . . ?
O6 C7 H7A 108.9 . . ?
O9 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
O7 C8 C9 112.2(8) . . ?
O7 C8 C7 109.7(7) . . ?
C9 C8 C7 109.7(8) . . ?
O7 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
O8 C9 C8 109.9(8) . . ?
O8 C9 C10 110.2(6) . . ?
C8 C9 C10 109.2(8) . . ?
O8 C9 H9 109.2 . . ?
C8 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
O11 C10 C11 110.3(7) . . ?
O11 C10 C9 108.0(7) . . ?
C11 C10 C9 111.6(7) . . ?
O11 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
O9 C11 C12 106.3(8) . . ?
O9 C11 C10 111.5(8) . . ?
C12 C11 C10 113.4(7) . . ?
O9 C11 H11 108.5 . . ?
C12 C11 H11 108.5 . . ?
C10 C11 H11 108.5 . . ?
O10 C12 C11 111.3(8) . . ?
O10 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
O10 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
O14 C13 O11 110.9(9) . . ?
O14 C13 C14 112.0(8) . . ?
O11 C13 C14 107.1(8) . . ?
O14 C13 H13A 108.9 . . ?
O11 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
O12 C14 C15 111.7(8) . . ?
O12 C14 C13 112.6(7) . . ?
C15 C14 C13 111.0(8) . . ?
O12 C14 H14 107.0 . . ?
C15 C14 H14 107.0 . . ?
C13 C14 H14 107.0 . . ?
O13 C15 C14 112.1(8) . . ?
O13 C15 C16 109.6(7) . . ?
C14 C15 C16 107.9(8) . . ?
O13 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
O16 C16 C17 108.4(9) . . ?
O16 C16 C15 106.4(8) . . ?
C17 C16 C15 110.0(8) . . ?
O16 C16 H16 110.6 . . ?
C17 C16 H16 110.6 . . ?
C15 C16 H16 110.6 . . ?
O14 C17 C16 108.8(11) . . ?
O14 C17 C18 105.8(10) . . ?
C16 C17 C18 115.6(10) . . ?
O14 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
O15' C18 O15 127(2) . . ?
O15' C18 C17 96.9(19) . . ?
O15 C18 C17 111.1(11) . . ?
O19 C19 O16 110.4(8) . . ?
O19 C19 C20 109.8(8) . . ?
O16 C19 C20 108.1(8) . . ?
O19 C19 H19 109.5 . . ?
O16 C19 H19 109.5 . . ?
C20 C19 H19 109.5 . . ?
O17 C20 C19 110.8(8) . . ?
O17 C20 C21 111.4(8) . . ?
C19 C20 C21 109.6(9) . . ?
O17 C20 H20A 108.3 . . ?
C19 C20 H20A 108.3 . . ?
C21 C20 H20A 108.3 . . ?
O18 C21 C22 109.5(8) . . ?
O18 C21 C20 110.1(9) . . ?
C22 C21 C20 108.7(8) . . ?
O18 C21 H21 109.5 . . ?
C22 C21 H21 109.5 . . ?
C20 C21 H21 109.5 . . ?
O21 C22 C21 108.5(8) . . ?
O21 C22 C23 108.9(8) . . ?
C21 C22 C23 112.0(8) . . ?
O21 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
O19 C23 C24 107.2(9) . . ?
O19 C23 C22 109.8(8) . . ?
C24 C23 C22 111.8(9) . . ?
O19 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
O20 C24 C23 113.3(12) . . ?
O20 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
O20 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O21 C25 O24 111.1(9) . . ?
O21 C25 C26 107.2(8) . . ?
O24 C25 C26 110.4(9) . . ?
O21 C25 H25A 109.4 . . ?
O24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O22 C26 C25 111.8(9) . . ?
O22 C26 C27 110.6(9) . . ?
C25 C26 C27 110.3(9) . . ?
O22 C26 H26 108.0 . . ?
C25 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
O23 C27 C26 113.2(8) . . ?
O23 C27 C28 107.9(8) . . ?
C26 C27 C28 109.1(8) . . ?
O23 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
O26 C28 C29 109.9(8) . . ?
O26 C28 C27 108.5(8) . . ?
C29 C28 C27 111.1(9) . . ?
O26 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
O24 C29 C30 106.2(9) . . ?
O24 C29 C28 111.5(8) . . ?
C30 C29 C28 111.9(9) . . ?
O24 C29 H29 109.1 . . ?
C30 C29 H29 109.1 . . ?
C28 C29 H29 109.1 . . ?
O25 C30 C29 113.3(9) . . ?
O25 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
O25 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
O26 C31 O29 110.4(9) . . ?
O26 C31 C32 110.0(8) . . ?
O29 C31 C32 109.3(8) . . ?
O26 C31 H31 109.0 . . ?
O29 C31 H31 109.0 . . ?
C32 C31 H31 109.0 . . ?
O27 C32 C31 110.6(8) . . ?
O27 C32 C33 110.5(8) . . ?
C31 C32 C33 109.7(9) . . ?
O27 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
O28 C33 C34 108.8(8) . . ?
O28 C33 C32 110.3(9) . . ?
C34 C33 C32 108.4(9) . . ?
O28 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O31 C34 C33 108.4(8) . . ?
O31 C34 C35 109.5(8) . . ?
C33 C34 C35 108.3(8) . . ?
O31 C34 H34 110.2 . . ?
C33 C34 H34 110.2 . . ?
C35 C34 H34 110.2 . . ?
O29 C35 C36 107.6(9) . . ?
O29 C35 C34 109.2(9) . . ?
C36 C35 C34 111.8(9) . . ?
O29 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
O30 C36 O30' 112(2) . . ?
O30 C36 C35 111.1(12) . . ?
O30' C36 C35 109.7(17) . . ?
O31 C37 O34 112.4(9) . . ?
O31 C37 C38 110.2(8) . . ?
O34 C37 C38 108.9(8) . . ?
O31 C37 H37A 108.4 . . ?
O34 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
O32 C38 C37 109.9(8) . . ?
O32 C38 C39 111.8(8) . . ?
C37 C38 C39 109.6(8) . . ?
O32 C38 H38A 108.5 . . ?
C37 C38 H38A 108.5 . . ?
C39 C38 H38A 108.5 . . ?
O33 C39 C40 109.2(8) . . ?
O33 C39 C38 110.5(8) . . ?
C40 C39 C38 107.9(8) . . ?
O33 C39 H39 109.7 . . ?
C40 C39 H39 109.7 . . ?
C38 C39 H39 109.7 . . ?
O1 C40 C41 109.1(8) . . ?
O1 C40 C39 105.8(7) . . ?
C41 C40 C39 111.6(8) . . ?
O1 C40 H40A 110.1 . . ?
C41 C40 H40A 110.1 . . ?
C39 C40 H40A 110.1 . . ?
O34 C41 C40 111.4(9) . . ?
O34 C41 C42 104.8(9) . . ?
C40 C41 C42 115.7(9) . . ?
O34 C41 H41 108.2 . . ?
C40 C41 H41 108.2 . . ?
C42 C41 H41 108.2 . . ?
O35 C42 C41 111.6(12) . . ?
O35 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
O35 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
O39 C43 O36 111.4(8) . . ?
O39 C43 C44 110.7(7) . . ?
O36 C43 C44 108.1(8) . . ?
O39 C43 H43A 108.9 . . ?
O36 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
O37 C44 C45 111.7(8) . . ?
O37 C44 C43 110.5(7) . . ?
C45 C44 C43 109.3(8) . . ?
O37 C44 H44 108.4 . . ?
C45 C44 H44 108.4 . . ?
C43 C44 H44 108.4 . . ?
O38 C45 C44 111.7(8) . . ?
O38 C45 C46 110.0(7) . . ?
C44 C45 C46 108.9(8) . . ?
O38 C45 H45A 108.7 . . ?
C44 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
O41 C46 C47 110.9(8) . . ?
O41 C46 C45 106.1(7) . . ?
C47 C46 C45 111.6(7) . . ?
O41 C46 H46 109.4 . . ?
C47 C46 H46 109.4 . . ?
C45 C46 H46 109.4 . . ?
O39 C47 C46 110.6(8) . . ?
O39 C47 C48 106.7(8) . . ?
C46 C47 C48 112.6(8) . . ?
O39 C47 H47A 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
O40 C48 C47 109.2(9) . . ?
O40 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
O40 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
O41 C49 O44 113.2(8) . . ?
O41 C49 C50 108.8(8) . . ?
O44 C49 C50 109.9(8) . . ?
O41 C49 H49 108.3 . . ?
O44 C49 H49 108.3 . . ?
C50 C49 H49 108.3 . . ?
O42 C50 C51 112.0(8) . . ?
O42 C50 C49 111.0(7) . . ?
C51 C50 C49 110.5(8) . . ?
O42 C50 H50A 107.7 . . ?
C51 C50 H50A 107.7 . . ?
C49 C50 H50A 107.7 . . ?
O43 C51 C50 111.2(9) . . ?
O43 C51 C52 110.4(8) . . ?
C50 C51 C52 109.8(8) . . ?
O43 C51 H51 108.5 . . ?
C50 C51 H51 108.5 . . ?
C52 C51 H51 108.5 . . ?
O46 C52 C51 108.4(8) . . ?
O46 C52 C53 108.2(8) . . ?
C51 C52 C53 110.4(8) . . ?
O46 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
O44 C53 C54 103.1(9) . . ?
O44 C53 C52 110.1(8) . . ?
C54 C53 C52 114.7(9) . . ?
O44 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
O45 C54 C53 113.0(11) . . ?
O45 C54 H54A 109.0 . . ?
C53 C54 H54A 109.0 . . ?
O45 C54 H54B 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
O49 C55 O46 111.9(10) . . ?
O49 C55 C56 110.5(9) . . ?
O46 C55 C56 108.3(8) . . ?
O49 C55 H55A 108.7 . . ?
O46 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
O47 C56 C55 110.2(10) . . ?
O47 C56 C57 112.1(9) . . ?
C55 C56 C57 108.7(9) . . ?
O47 C56 H56 108.6 . . ?
C55 C56 H56 108.6 . . ?
C57 C56 H56 108.6 . . ?
O48 C57 C58 109.7(8) . . ?
O48 C57 C56 109.6(8) . . ?
C58 C57 C56 109.2(9) . . ?
O48 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57A 109.4 . . ?
O51 C58 C57 108.4(8) . . ?
O51 C58 C59 109.3(9) . . ?
C57 C58 C59 110.6(9) . . ?
O51 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58A 109.5 . . ?
O49 C59 C60 106.3(9) . . ?
O49 C59 C58 111.1(9) . . ?
C60 C59 C58 110.3(10) . . ?
O49 C59 H59 109.7 . . ?
C60 C59 H59 109.7 . . ?
C58 C59 H59 109.7 . . ?
O50' C60 O50 112(2) . . ?
O50' C60 C59 116(2) . . ?
O50 C60 C59 110.2(11) . . ?
O54 C61 O51 110.7(8) . . ?
O54 C61 C62 110.4(8) . . ?
O51 C61 C62 107.7(8) . . ?
O54 C61 H61 109.3 . . ?
O51 C61 H61 109.3 . . ?
C62 C61 H61 109.3 . . ?
O52 C62 C63 111.7(9) . . ?
O52 C62 C61 110.4(8) . . ?
C63 C62 C61 109.8(8) . . ?
O52 C62 H62A 108.3 . . ?
C63 C62 H62A 108.3 . . ?
C61 C62 H62A 108.3 . . ?
O53 C63 C62 109.7(9) . . ?
O53 C63 C64 109.2(8) . . ?
C62 C63 C64 108.9(9) . . ?
O53 C63 H63A 109.7 . . ?
C62 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
O56 C64 C63 108.0(8) . . ?
O56 C64 C65 108.6(9) . . ?
C63 C64 C65 109.9(9) . . ?
O56 C64 H64 110.1 . . ?
C63 C64 H64 110.1 . . ?
C65 C64 H64 110.1 . . ?
O54 C65 C64 110.2(10) . . ?
O54 C65 C66 106.4(9) . . ?
C64 C65 C66 112.3(10) . . ?
O54 C65 H65A 109.3 . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
O55 C66 C65 112.8(12) . . ?
O55 C66 H66A 109.0 . . ?
C65 C66 H66A 109.0 . . ?
O55 C66 H66B 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
O59 C67 O56 113.4(8) . . ?
O59 C67 C68 111.6(7) . . ?
O56 C67 C68 106.8(8) . . ?
O59 C67 H67A 108.3 . . ?
O56 C67 H67A 108.3 . . ?
C68 C67 H67A 108.3 . . ?
O57 C68 C69 111.8(8) . . ?
O57 C68 C67 112.6(7) . . ?
C69 C68 C67 107.0(8) . . ?
O57 C68 H68A 108.5 . . ?
C69 C68 H68A 108.5 . . ?
C67 C68 H68A 108.5 . . ?
O58 C69 C70 110.0(7) . . ?
O58 C69 C68 109.2(8) . . ?
C70 C69 C68 110.1(8) . . ?
O58 C69 H69 109.2 . . ?
C70 C69 H69 109.2 . . ?
C68 C69 H69 109.2 . . ?
O61 C70 C69 106.9(8) . . ?
O61 C70 C71 110.6(8) . . ?
C69 C70 C71 111.8(7) . . ?
O61 C70 H70A 109.2 . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
O59 C71 C70 111.1(8) . . ?
O59 C71 C72 105.9(8) . . ?
C70 C71 C72 113.5(8) . . ?
O59 C71 H71 108.7 . . ?
C70 C71 H71 108.7 . . ?
C72 C71 H71 108.7 . . ?
O60 C72 C71 111.8(10) . . ?
O60 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
O60 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
O61 C73 O64 112.0(9) . . ?
O61 C73 C74 109.4(9) . . ?
O64 C73 C74 109.4(8) . . ?
O61 C73 H73 108.6 . . ?
O64 C73 H73 108.6 . . ?
C74 C73 H73 108.6 . . ?
O62 C74 C73 111.1(8) . . ?
O62 C74 C75 110.2(9) . . ?
C73 C74 C75 110.7(8) . . ?
O62 C74 H74 108.2 . . ?
C73 C74 H74 108.3 . . ?
C75 C74 H74 108.3 . . ?
O63 C75 C74 111.0(8) . . ?
O63 C75 C76 108.9(7) . . ?
C74 C75 C76 108.6(8) . . ?
O63 C75 H75 109.4 . . ?
C74 C75 H75 109.4 . . ?
C76 C75 H75 109.4 . . ?
O66 C76 C75 109.2(8) . . ?
O66 C76 C77 107.2(8) . . ?
C75 C76 C77 109.6(8) . . ?
O66 C76 H76 110.3 . . ?
C75 C76 H76 110.3 . . ?
C77 C76 H76 110.3 . . ?
O64 C77 C78 107.5(9) . . ?
O64 C77 C76 107.8(8) . . ?
C78 C77 C76 112.5(9) . . ?
O64 C77 H77 109.7 . . ?
C78 C77 H77 109.7 . . ?
C76 C77 H77 109.7 . . ?
O65 C78 C77 112.2(13) . . ?
O65 C78 H78A 109.2 . . ?
C77 C78 H78A 109.2 . . ?
O65 C78 H78B 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
O69 C79 O66 110.9(7) . . ?
O69 C79 C80 111.2(8) . . ?
O66 C79 C80 107.8(8) . . ?
O69 C79 H79 109.0 . . ?
O66 C79 H79 109.0 . . ?
C80 C79 H79 109.0 . . ?
O67 C80 C81 111.7(8) . . ?
O67 C80 C79 110.4(8) . . ?
C81 C80 C79 110.2(8) . . ?
O67 C80 H80 108.2 . . ?
C81 C80 H80 108.2 . . ?
C79 C80 H80 108.2 . . ?
O68 C81 C80 108.8(8) . . ?
O68 C81 C82 110.7(8) . . ?
C80 C81 C82 108.8(8) . . ?
O68 C81 H81 109.5 . . ?
C80 C81 H81 109.5 . . ?
C82 C81 H81 109.5 . . ?
O36 C82 C81 108.7(8) . . ?
O36 C82 C83 108.2(8) . . ?
C81 C82 C83 111.1(8) . . ?
O36 C82 H82 109.6 . . ?
C81 C82 H82 109.6 . . ?
C83 C82 H82 109.6 . . ?
O69 C83 C84 105.7(8) . . ?
O69 C83 C82 111.1(8) . . ?
C84 C83 C82 112.5(9) . . ?
O69 C83 H83 109.2 . . ?
C84 C83 H83 109.2 . . ?
C82 C83 H83 109.2 . . ?
O70 C84 C83 114.6(10) . . ?
O70 C84 H84A 108.6 . . ?
C83 C84 H84A 108.6 . . ?
O70 C84 H84B 108.6 . . ?
C83 C84 H84B 108.6 . . ?
H84A C84 H84B 107.6 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 N1 122.3(7) . . ?
C96 C91 N1 117.7(7) . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 N2 116.5(7) . . ?
C93 C94 N2 123.5(7) . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C91 N1 H1A 120.0 . . ?
C91 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
N3 N2 C94 115.7(12) . . ?
N2 N3 C104 115.9(12) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 H101 120.0 . . ?
C106 C101 H101 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 N3 118.5(7) . . ?
C105 C104 N3 121.5(7) . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C111 N4 H4A 120.0 . . ?
C111 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 N4 120.4(8) . . ?
C116 C111 N4 119.6(8) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 N5 119.8(7) . . ?
C115 C114 N5 120.2(7) . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
N6 N5 C114 116.6(13) . . ?
N5 N6 C124 114.4(13) . . ?
C122 C121 C126 120.0 . . ?
C122 C121 H121 120.0 . . ?
C126 C121 H121 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 N6 119.9(8) . . ?
C125 C124 N6 120.1(8) . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 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
O1 C1 1.398(13) . ?
O1 C40 1.437(12) . ?
O2 C2 1.410(13) . ?
O2 H2 0.8200 . ?
O3 C3 1.423(12) . ?
O3 H3 0.8200 . ?
O4 C1 1.427(13) . ?
O4 C5 1.478(12) . ?
O5 C6 1.439(18) . ?
O5 H5 0.8200 . ?
O6 C4 1.407(12) . ?
O6 C7 1.418(11) . ?
O7 C8 1.444(12) . ?
O7 H7 0.8201 . ?
O8 C9 1.423(11) . ?
O8 H8 0.8200 . ?
O9 C11 1.425(11) . ?
O9 C7 1.429(12) . ?
O10 C12 1.436(14) . ?
O10 H10 0.8200 . ?
O11 C13 1.419(13) . ?
O11 C10 1.420(11) . ?
O12 C14 1.413(12) . ?
O12 H12 0.8200 . ?
O13 C15 1.398(11) . ?
O13 H13 0.8200 . ?
O14 C13 1.385(13) . ?
O14 C17 1.458(14) . ?
O15 C18 1.463(10) . ?
O15 H15 0.8200 . ?
O15' C18 1.461(11) . ?
O15' H15' 0.8200 . ?
O16 C19 1.438(12) . ?
O16 C16 1.444(12) . ?
O17 C20 1.414(13) . ?
O17 H17 0.8200 . ?
O18 C21 1.412(13) . ?
O18 H18 0.8200 . ?
O19 C19 1.416(13) . ?
O19 C23 1.418(13) . ?
O20 C24 1.398(18) . ?
O20 H20 0.8200 . ?
O21 C25 1.411(13) . ?
O21 C22 1.430(12) . ?
O22 C26 1.416(14) . ?
O22 H22 0.8200 . ?
O23 C27 1.430(11) . ?
O23 H23 0.8200 . ?
O24 C29 1.424(14) . ?
O24 C25 1.428(14) . ?
O25 C30 1.412(15) . ?
O25 H25 0.8200 . ?
O26 C31 1.407(13) . ?
O26 C28 1.425(13) . ?
O27 C32 1.409(13) . ?
O27 H27 0.8200 . ?
O28 C33 1.424(12) . ?
O28 H28 0.8200 . ?
O29 C35 1.419(13) . ?
O29 C31 1.422(13) . ?
O30 C36 1.445(10) . ?
O30 H30 0.8200 . ?
O30' C36 1.448(10) . ?
O30' H30' 0.8200 . ?
O31 C37 1.360(12) . ?
O31 C34 1.439(13) . ?
O32 C38 1.430(13) . ?
O32 H32 0.8200 . ?
O33 C39 1.425(12) . ?
O33 H33 0.8200 . ?
O34 C37 1.420(12) . ?
O34 C41 1.450(13) . ?
O35 C42 1.41(2) . ?
O35 H35 0.8200 . ?
O36 C43 1.414(12) . ?
O36 C82 1.444(12) . ?
O37 C44 1.408(12) . ?
O37 H37 0.8200 . ?
O38 C45 1.416(12) . ?
O38 H38 0.8200 . ?
O39 C43 1.393(12) . ?
O39 C47 1.444(13) . ?
O40 C48 1.459(16) . ?
O40 H40 0.8200 . ?
O41 C49 1.391(12) . ?
O41 C46 1.435(11) . ?
O42 C50 1.434(12) . ?
O42 H42 0.8200 . ?
O43 C51 1.414(13) . ?
O43 H43 0.8200 . ?
O44 C49 1.404(13) . ?
O44 C53 1.450(12) . ?
O45 C54 1.412(16) . ?
O45 H45 0.8200 . ?
O46 C55 1.421(13) . ?
O46 C52 1.424(12) . ?
O47 C56 1.404(14) . ?
O47 H47 0.8200 . ?
O48 C57 1.425(12) . ?
O48 H48 0.8200 . ?
O49 C55 1.412(14) . ?
O49 C59 1.420(14) . ?
O50 C60 1.453(10) . ?
O50 H50 0.8200 . ?
O50' C60 1.446(11) . ?
O50' H50' 0.8200 . ?
O51 C61 1.426(13) . ?
O51 C58 1.434(13) . ?
O52 C62 1.412(12) . ?
O52 H52 0.8200 . ?
O53 C63 1.451(12) . ?
O53 H53 0.8200 . ?
O54 C61 1.407(13) . ?
O54 C65 1.439(14) . ?
O55 C66 1.42(2) . ?
O55 H55 0.8200 . ?
O56 C67 1.404(12) . ?
O56 C64 1.442(14) . ?
O57 C68 1.381(11) . ?
O57 H57 0.8200 . ?
O58 C69 1.427(12) . ?
O58 H58 0.8200 . ?
O59 C67 1.393(11) . ?
O59 C71 1.431(12) . ?
O60 C72 1.416(16) . ?
O60 H60 0.8200 . ?
O61 C73 1.358(13) . ?
O61 C70 1.453(11) . ?
O62 C74 1.451(13) . ?
O62 H62 0.8200 . ?
O63 C75 1.421(12) . ?
O63 H63 0.8200 . ?
O64 C73 1.421(14) . ?
O64 C77 1.447(13) . ?
O65 C78 1.47(2) . ?
O65 H65 0.8200 . ?
O66 C76 1.416(12) . ?
O66 C79 1.429(11) . ?
O67 C80 1.424(12) . ?
O67 H67 0.8200 . ?
O68 C81 1.431(12) . ?
O68 H68 0.8200 . ?
O70 C84 1.392(15) . ?
O70 H70 0.8200 . ?
O69 C79 1.396(12) . ?
O69 C83 1.432(13) . ?
C1 C2 1.503(15) . ?
C1 H1 0.9800 . ?
C2 C3 1.485(15) . ?
C2 H2A 0.9800 . ?
C3 C4 1.544(14) . ?
C3 H3A 0.9800 . ?
C4 C5 1.524(14) . ?
C4 H4 0.9800 . ?
C5 C6 1.480(16) . ?
C5 H5A 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.504(14) . ?
C7 H7A 0.9800 . ?
C8 C9 1.483(13) . ?
C8 H8A 0.9800 . ?
C9 C10 1.527(12) . ?
C9 H9 0.9800 . ?
C10 C11 1.513(13) . ?
C10 H10A 0.9800 . ?
C11 C12 1.501(14) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.517(15) . ?
C13 H13A 0.9800 . ?
C14 C15 1.508(14) . ?
C14 H14 0.9800 . ?
C15 C16 1.529(13) . ?
C15 H15A 0.9800 . ?
C16 C17 1.514(17) . ?
C16 H16 0.9800 . ?
C17 C18 1.521(18) . ?
C17 H17A 0.9800 . ?
C19 C20 1.509(15) . ?
C19 H19 0.9800 . ?
C20 C21 1.539(15) . ?
C20 H20A 0.9800 . ?
C21 C22 1.500(14) . ?
C21 H21 0.9800 . ?
C22 C23 1.538(14) . ?
C22 H22A 0.9800 . ?
C23 C24 1.504(16) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.489(15) . ?
C25 H25A 0.9800 . ?
C26 C27 1.495(16) . ?
C26 H26 0.9800 . ?
C27 C28 1.544(14) . ?
C27 H27A 0.9800 . ?
C28 C29 1.528(15) . ?
C28 H28A 0.9800 . ?
C29 C30 1.494(16) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.514(16) . ?
C31 H31 0.9800 . ?
C32 C33 1.535(15) . ?
C32 H32A 0.9800 . ?
C33 C34 1.517(14) . ?
C33 H33A 0.9800 . ?
C34 C35 1.542(15) . ?
C34 H34 0.9800 . ?
C35 C36 1.500(17) . ?
C35 H35A 0.9800 . ?
C37 C38 1.510(15) . ?
C37 H37A 0.9800 . ?
C38 C39 1.520(15) . ?
C38 H38A 0.9800 . ?
C39 C40 1.511(14) . ?
C39 H39 0.9800 . ?
C40 C41 1.498(15) . ?
C40 H40A 0.9800 . ?
C41 C42 1.521(16) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.527(14) . ?
C43 H43A 0.9800 . ?
C44 C45 1.485(15) . ?
C44 H44 0.9800 . ?
C45 C46 1.552(13) . ?
C45 H45A 0.9800 . ?
C46 C47 1.502(14) . ?
C46 H46 0.9800 . ?
C47 C48 1.528(15) . ?
C47 H47A 0.9800 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.529(15) . ?
C49 H49 0.9800 . ?
C50 C51 1.498(15) . ?
C50 H50A 0.9800 . ?
C51 C52 1.503(15) . ?
C51 H51 0.9800 . ?
C52 C53 1.520(15) . ?
C52 H52A 0.9800 . ?
C53 C54 1.513(16) . ?
C53 H53A 0.9800 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.530(16) . ?
C55 H55A 0.9800 . ?
C56 C57 1.535(16) . ?
C56 H56 0.9800 . ?
C57 C58 1.485(16) . ?
C57 H57A 0.9800 . ?
C58 C59 1.550(16) . ?
C58 H58A 0.9800 . ?
C59 C60 1.542(18) . ?
C59 H59 0.9800 . ?
C61 C62 1.502(15) . ?
C61 H61 0.9800 . ?
C62 C63 1.501(14) . ?
C62 H62A 0.9800 . ?
C63 C64 1.516(14) . ?
C63 H63A 0.9800 . ?
C64 C65 1.517(15) . ?
C64 H64 0.9800 . ?
C65 C66 1.523(16) . ?
C65 H65A 0.9800 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.550(13) . ?
C67 H67A 0.9800 . ?
C68 C69 1.529(13) . ?
C68 H68A 0.9800 . ?
C69 C70 1.508(13) . ?
C69 H69 0.9800 . ?
C70 C71 1.510(14) . ?
C70 H70A 0.9800 . ?
C71 C72 1.524(14) . ?
C71 H71 0.9800 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.500(16) . ?
C73 H73 0.9800 . ?
C74 C75 1.506(15) . ?
C74 H74 0.9800 . ?
C75 C76 1.517(15) . ?
C75 H75 0.9800 . ?
C76 C77 1.577(15) . ?
C76 H76 0.9800 . ?
C77 C78 1.479(17) . ?
C77 H77 0.9800 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.524(15) . ?
C79 H79 0.9800 . ?
C80 C81 1.480(14) . ?
C80 H80 0.9800 . ?
C81 C82 1.512(14) . ?
C81 H81 0.9800 . ?
C82 C83 1.532(15) . ?
C82 H82 0.9800 . ?
C83 C84 1.492(16) . ?
C83 H83 0.9800 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 N1 1.467(9) . ?
C92 C93 1.3900 . ?
C92 H92 0.9300 . ?
C93 C94 1.3900 . ?
C93 H93 0.9300 . ?
C94 C95 1.3900 . ?
C94 N2 1.473(8) . ?
C95 C96 1.3900 . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 N3 1.236(10) . ?
N3 C104 1.470(8) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 H101 0.9300 . ?
C102 C103 1.3900 . ?
C102 H102 0.9300 . ?
C103 C104 1.3900 . ?
C103 H103 0.9300 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
N4 C111 1.471(9) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H112 0.9300 . ?
C113 C114 1.3900 . ?
C113 H113 0.9300 . ?
C114 C115 1.3900 . ?
C114 N5 1.465(8) . ?
C115 C116 1.3900 . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
N5 N6 1.256(10) . ?
N6 C124 1.476(8) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 H121 0.9300 . ?
C122 C123 1.3900 . ?
C122 H122 0.9300 . ?
C123 C124 1.3900 . ?
C123 H123 0.9300 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
O96 O98 1.65(6) . ?
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
C40 O1 C1 O4 110.0(9) . . . . ?
C40 O1 C1 C2 -127.1(9) . . . . ?
C5 O4 C1 O1 61.9(10) . . . . ?
C5 O4 C1 C2 -59.5(10) . . . . ?
O1 C1 C2 O2 59.9(10) . . . . ?
O4 C1 C2 O2 -177.2(8) . . . . ?
O1 C1 C2 C3 -64.2(11) . . . . ?
O4 C1 C2 C3 58.7(11) . . . . ?
O2 C2 C3 O3 59.8(11) . . . . ?
C1 C2 C3 O3 -176.0(8) . . . . ?
O2 C2 C3 C4 180.0(8) . . . . ?
C1 C2 C3 C4 -55.8(11) . . . . ?
C7 O6 C4 C5 -117.4(9) . . . . ?
C7 O6 C4 C3 122.3(9) . . . . ?
O3 C3 C4 O6 -63.8(10) . . . . ?
C2 C3 C4 O6 173.9(8) . . . . ?
O3 C3 C4 C5 177.0(8) . . . . ?
C2 C3 C4 C5 54.7(11) . . . . ?
C1 O4 C5 C6 -178.2(9) . . . . ?
C1 O4 C5 C4 57.6(10) . . . . ?
O6 C4 C5 O4 -174.3(7) . . . . ?
C3 C4 C5 O4 -54.3(10) . . . . ?
O6 C4 C5 C6 66.8(11) . . . . ?
C3 C4 C5 C6 -173.2(9) . . . . ?
O4 C5 C6 O5 -64.9(12) . . . . ?
C4 C5 C6 O5 56.3(13) . . . . ?
C4 O6 C7 O9 111.2(8) . . . . ?
C4 O6 C7 C8 -127.5(8) . . . . ?
C11 O9 C7 O6 61.3(9) . . . . ?
C11 O9 C7 C8 -59.5(10) . . . . ?
O6 C7 C8 O7 62.1(9) . . . . ?
O9 C7 C8 O7 -175.6(7) . . . . ?
O6 C7 C8 C9 -61.6(9) . . . . ?
O9 C7 C8 C9 60.8(10) . . . . ?
O7 C8 C9 O8 59.3(10) . . . . ?
C7 C8 C9 O8 -178.5(8) . . . . ?
O7 C8 C9 C10 -179.7(7) . . . . ?
C7 C8 C9 C10 -57.6(10) . . . . ?
C13 O11 C10 C11 -108.0(9) . . . . ?
C13 O11 C10 C9 129.8(9) . . . . ?
O8 C9 C10 O11 -65.1(10) . . . . ?
C8 C9 C10 O11 174.2(7) . . . . ?
O8 C9 C10 C11 173.6(8) . . . . ?
C8 C9 C10 C11 52.8(10) . . . . ?
C7 O9 C11 C12 178.6(8) . . . . ?
C7 O9 C11 C10 54.5(10) . . . . ?
O11 C10 C11 O9 -170.5(7) . . . . ?
C9 C10 C11 O9 -50.4(10) . . . . ?
O11 C10 C11 C12 69.6(10) . . . . ?
C9 C10 C11 C12 -170.4(9) . . . . ?
O9 C11 C12 O10 -67.3(10) . . . . ?
C10 C11 C12 O10 55.6(11) . . . . ?
C17 O14 C13 O11 64.2(12) . . . . ?
C17 O14 C13 C14 -55.5(13) . . . . ?
C10 O11 C13 O14 116.5(9) . . . . ?
C10 O11 C13 C14 -121.0(8) . . . . ?
O14 C13 C14 O12 -179.7(9) . . . . ?
O11 C13 C14 O12 58.4(10) . . . . ?
O14 C13 C14 C15 54.1(11) . . . . ?
O11 C13 C14 C15 -67.7(9) . . . . ?
O12 C14 C15 O13 57.3(9) . . . . ?
C13 C14 C15 O13 -176.1(7) . . . . ?
O12 C14 C15 C16 178.1(7) . . . . ?
C13 C14 C15 C16 -55.3(9) . . . . ?
C19 O16 C16 C17 -114.7(10) . . . . ?
C19 O16 C16 C15 127.0(8) . . . . ?
O13 C15 C16 O16 -62.0(10) . . . . ?
C14 C15 C16 O16 175.7(7) . . . . ?
O13 C15 C16 C17 -179.2(9) . . . . ?
C14 C15 C16 C17 58.4(11) . . . . ?
C13 O14 C17 C16 57.5(13) . . . . ?
C13 O14 C17 C18 -177.7(10) . . . . ?
O16 C16 C17 O14 -173.9(8) . . . . ?
C15 C16 C17 O14 -57.9(12) . . . . ?
O16 C16 C17 C18 67.3(14) . . . . ?
C15 C16 C17 C18 -176.7(12) . . . . ?
O14 C17 C18 O15' -63.5(19) . . . . ?
C16 C17 C18 O15' 57(2) . . . . ?
O14 C17 C18 O15 70.4(16) . . . . ?
C16 C17 C18 O15 -169.2(12) . . . . ?
C23 O19 C19 O16 58.6(10) . . . . ?
C23 O19 C19 C20 -60.6(11) . . . . ?
C16 O16 C19 O19 111.9(9) . . . . ?
C16 O16 C19 C20 -127.9(9) . . . . ?
O19 C19 C20 O17 -178.2(8) . . . . ?
O16 C19 C20 O17 61.2(11) . . . . ?
O19 C19 C20 C21 58.5(11) . . . . ?
O16 C19 C20 C21 -62.1(10) . . . . ?
O17 C20 C21 O18 61.0(11) . . . . ?
C19 C20 C21 O18 -176.1(8) . . . . ?
O17 C20 C21 C22 -179.1(8) . . . . ?
C19 C20 C21 C22 -56.2(11) . . . . ?
C25 O21 C22 C21 125.6(10) . . . . ?
C25 O21 C22 C23 -112.2(10) . . . . ?
O18 C21 C22 O21 -65.8(11) . . . . ?
C20 C21 C22 O21 173.8(8) . . . . ?
O18 C21 C22 C23 173.9(9) . . . . ?
C20 C21 C22 C23 53.6(12) . . . . ?
C19 O19 C23 C24 178.2(9) . . . . ?
C19 O19 C23 C22 56.6(11) . . . . ?
O21 C22 C23 O19 -172.8(8) . . . . ?
C21 C22 C23 O19 -52.8(11) . . . . ?
O21 C22 C23 C24 68.3(12) . . . . ?
C21 C22 C23 C24 -171.7(10) . . . . ?
O19 C23 C24 O20 -65.6(12) . . . . ?
C22 C23 C24 O20 54.8(14) . . . . ?
C22 O21 C25 O24 113.2(10) . . . . ?
C22 O21 C25 C26 -126.1(9) . . . . ?
C29 O24 C25 O21 59.9(11) . . . . ?
C29 O24 C25 C26 -58.8(11) . . . . ?
O21 C25 C26 O22 62.3(11) . . . . ?
O24 C25 C26 O22 -176.6(8) . . . . ?
O21 C25 C26 C27 -61.2(11) . . . . ?
O24 C25 C26 C27 59.9(11) . . . . ?
O22 C26 C27 O23 58.6(12) . . . . ?
C25 C26 C27 O23 -177.3(8) . . . . ?
O22 C26 C27 C28 178.7(8) . . . . ?
C25 C26 C27 C28 -57.2(11) . . . . ?
C31 O26 C28 C29 -106.7(10) . . . . ?
C31 O26 C28 C27 131.7(9) . . . . ?
O23 C27 C28 O26 -63.6(10) . . . . ?
C26 C27 C28 O26 173.1(8) . . . . ?
O23 C27 C28 C29 175.5(8) . . . . ?
C26 C27 C28 C29 52.2(11) . . . . ?
C25 O24 C29 C30 176.0(9) . . . . ?
C25 O24 C29 C28 53.9(12) . . . . ?
O26 C28 C29 O24 -170.0(8) . . . . ?
C27 C28 C29 O24 -49.9(12) . . . . ?
O26 C28 C29 C30 71.3(11) . . . . ?
C27 C28 C29 C30 -168.6(9) . . . . ?
O24 C29 C30 O25 -69.6(11) . . . . ?
C28 C29 C30 O25 52.3(13) . . . . ?
C28 O26 C31 O29 116.1(9) . . . . ?
C28 O26 C31 C32 -123.2(9) . . . . ?
C35 O29 C31 O26 60.8(11) . . . . ?
C35 O29 C31 C32 -60.3(12) . . . . ?
O26 C31 C32 O27 57.9(11) . . . . ?
O29 C31 C32 O27 179.3(8) . . . . ?
O26 C31 C32 C33 -64.3(11) . . . . ?
O29 C31 C32 C33 57.1(11) . . . . ?
O27 C32 C33 O28 60.5(11) . . . . ?
C31 C32 C33 O28 -177.2(8) . . . . ?
O27 C32 C33 C34 179.6(8) . . . . ?
C31 C32 C33 C34 -58.1(11) . . . . ?
C37 O31 C34 C33 125.5(9) . . . . ?
C37 O31 C34 C35 -116.5(9) . . . . ?
O28 C33 C34 O31 -63.2(11) . . . . ?
C32 C33 C34 O31 176.8(8) . . . . ?
O28 C33 C34 C35 178.0(9) . . . . ?
C32 C33 C34 C35 58.1(12) . . . . ?
C31 O29 C35 C36 -177.4(10) . . . . ?
C31 O29 C35 C34 61.1(12) . . . . ?
O31 C34 C35 O29 -176.7(8) . . . . ?
C33 C34 C35 O29 -58.6(11) . . . . ?
O31 C34 C35 C36 64.4(13) . . . . ?
C33 C34 C35 C36 -177.6(11) . . . . ?
O29 C35 C36 O30 -64.3(14) . . . . ?
C34 C35 C36 O30 55.6(16) . . . . ?
O29 C35 C36 O30' 60(2) . . . . ?
C34 C35 C36 O30' 180(2) . . . . ?
C34 O31 C37 O34 109.4(9) . . . . ?
C34 O31 C37 C38 -128.9(9) . . . . ?
C41 O34 C37 O31 62.1(11) . . . . ?
C41 O34 C37 C38 -60.3(11) . . . . ?
O31 C37 C38 O32 61.2(11) . . . . ?
O34 C37 C38 O32 -175.1(8) . . . . ?
O31 C37 C38 C39 -62.1(10) . . . . ?
O34 C37 C38 C39 61.7(10) . . . . ?
O32 C38 C39 O33 59.9(10) . . . . ?
C37 C38 C39 O33 -178.0(8) . . . . ?
O32 C38 C39 C40 179.3(8) . . . . ?
C37 C38 C39 C40 -58.6(10) . . . . ?
C1 O1 C40 C41 -110.1(10) . . . . ?
C1 O1 C40 C39 129.8(9) . . . . ?
O33 C39 C40 O1 -67.0(9) . . . . ?
C38 C39 C40 O1 172.9(7) . . . . ?
O33 C39 C40 C41 174.5(8) . . . . ?
C38 C39 C40 C41 54.3(10) . . . . ?
C37 O34 C41 C40 56.2(11) . . . . ?
C37 O34 C41 C42 -177.9(10) . . . . ?
O1 C40 C41 O34 -169.2(8) . . . . ?
C39 C40 C41 O34 -52.7(11) . . . . ?
O1 C40 C41 C42 71.2(12) . . . . ?
C39 C40 C41 C42 -172.3(10) . . . . ?
O34 C41 C42 O35 -63.0(13) . . . . ?
C40 C41 C42 O35 60.1(15) . . . . ?
C47 O39 C43 O36 62.4(10) . . . . ?
C47 O39 C43 C44 -57.9(11) . . . . ?
C82 O36 C43 O39 116.6(8) . . . . ?
C82 O36 C43 C44 -121.6(8) . . . . ?
O39 C43 C44 O37 -177.6(8) . . . . ?
O36 C43 C44 O37 60.1(10) . . . . ?
O39 C43 C44 C45 59.0(10) . . . . ?
O36 C43 C44 C45 -63.3(9) . . . . ?
O37 C44 C45 O38 58.8(10) . . . . ?
C43 C44 C45 O38 -178.6(7) . . . . ?
O37 C44 C45 C46 -179.6(8) . . . . ?
C43 C44 C45 C46 -56.9(10) . . . . ?
C49 O41 C46 C47 -106.1(9) . . . . ?
C49 O41 C46 C45 132.6(8) . . . . ?
O38 C45 C46 O41 -62.0(10) . . . . ?
C44 C45 C46 O41 175.4(8) . . . . ?
O38 C45 C46 C47 177.1(8) . . . . ?
C44 C45 C46 C47 54.4(11) . . . . ?
C43 O39 C47 C46 54.0(11) . . . . ?
C43 O39 C47 C48 176.8(8) . . . . ?
O41 C46 C47 O39 -168.5(7) . . . . ?
C45 C46 C47 O39 -50.5(11) . . . . ?
O41 C46 C47 C48 72.2(11) . . . . ?
C45 C46 C47 C48 -169.7(9) . . . . ?
O39 C47 C48 O40 -60.7(11) . . . . ?
C46 C47 C48 O40 60.8(12) . . . . ?
C46 O41 C49 O44 111.6(9) . . . . ?
C46 O41 C49 C50 -125.8(9) . . . . ?
C53 O44 C49 O41 61.3(11) . . . . ?
C53 O44 C49 C50 -60.6(10) . . . . ?
O41 C49 C50 O42 58.1(10) . . . . ?
O44 C49 C50 O42 -177.4(8) . . . . ?
O41 C49 C50 C51 -66.8(10) . . . . ?
O44 C49 C50 C51 57.7(10) . . . . ?
O42 C50 C51 O43 58.5(10) . . . . ?
C49 C50 C51 O43 -177.2(8) . . . . ?
O42 C50 C51 C52 -179.0(8) . . . . ?
C49 C50 C51 C52 -54.7(11) . . . . ?
C55 O46 C52 C51 124.9(9) . . . . ?
C55 O46 C52 C53 -115.3(10) . . . . ?
O43 C51 C52 O46 -64.5(11) . . . . ?
C50 C51 C52 O46 172.6(8) . . . . ?
O43 C51 C52 C53 177.2(8) . . . . ?
C50 C51 C52 C53 54.2(11) . . . . ?
C49 O44 C53 C54 -177.0(9) . . . . ?
C49 O44 C53 C52 60.2(11) . . . . ?
O46 C52 C53 O44 -174.3(8) . . . . ?
C51 C52 C53 O44 -55.8(11) . . . . ?
O46 C52 C53 C54 69.9(12) . . . . ?
C51 C52 C53 C54 -171.6(10) . . . . ?
O44 C53 C54 O45 69.4(13) . . . . ?
C52 C53 C54 O45 -171.0(10) . . . . ?
C59 O49 C55 O46 61.8(12) . . . . ?
C59 O49 C55 C56 -58.9(12) . . . . ?
C52 O46 C55 O49 112.8(10) . . . . ?
C52 O46 C55 C56 -125.2(10) . . . . ?
O49 C55 C56 O47 -178.4(8) . . . . ?
O46 C55 C56 O47 58.7(11) . . . . ?
O49 C55 C56 C57 58.3(11) . . . . ?
O46 C55 C56 C57 -64.5(11) . . . . ?
O47 C56 C57 O48 59.9(11) . . . . ?
C55 C56 C57 O48 -177.9(8) . . . . ?
O47 C56 C57 C58 -179.9(8) . . . . ?
C55 C56 C57 C58 -57.7(11) . . . . ?
C61 O51 C58 C57 129.7(9) . . . . ?
C61 O51 C58 C59 -109.6(10) . . . . ?
O48 C57 C58 O51 -64.7(10) . . . . ?
C56 C57 C58 O51 175.2(8) . . . . ?
O48 C57 C58 C59 175.5(8) . . . . ?
C56 C57 C58 C59 55.4(11) . . . . ?
C55 O49 C59 C60 175.7(9) . . . . ?
C55 O49 C59 C58 55.7(12) . . . . ?
O51 C58 C59 O49 -172.8(8) . . . . ?
C57 C58 C59 O49 -53.6(11) . . . . ?
O51 C58 C59 C60 69.6(11) . . . . ?
C57 C58 C59 C60 -171.2(9) . . . . ?
O49 C59 C60 O50' 64(3) . . . . ?
C58 C59 C60 O50' -175(2) . . . . ?
O49 C59 C60 O50 -64.3(13) . . . . ?
C58 C59 C60 O50 56.1(14) . . . . ?
C65 O54 C61 O51 60.2(11) . . . . ?
C65 O54 C61 C62 -59.0(12) . . . . ?
C58 O51 C61 O54 112.6(9) . . . . ?
C58 O51 C61 C62 -126.6(9) . . . . ?
O54 C61 C62 O52 -178.0(8) . . . . ?
O51 C61 C62 O52 60.9(10) . . . . ?
O54 C61 C62 C63 58.5(11) . . . . ?
O51 C61 C62 C63 -62.5(10) . . . . ?
O52 C62 C63 O53 60.1(11) . . . . ?
C61 C62 C63 O53 -177.2(8) . . . . ?
O52 C62 C63 C64 179.6(8) . . . . ?
C61 C62 C63 C64 -57.7(11) . . . . ?
C67 O56 C64 C63 128.0(9) . . . . ?
C67 O56 C64 C65 -112.9(10) . . . . ?
O53 C63 C64 O56 -65.6(11) . . . . ?
C62 C63 C64 O56 174.6(8) . . . . ?
O53 C63 C64 C65 176.1(9) . . . . ?
C62 C63 C64 C65 56.3(12) . . . . ?
C61 O54 C65 C64 57.3(12) . . . . ?
C61 O54 C65 C66 179.3(11) . . . . ?
O56 C64 C65 O54 -172.9(8) . . . . ?
C63 C64 C65 O54 -55.0(12) . . . . ?
O56 C64 C65 C66 68.8(13) . . . . ?
C63 C64 C65 C66 -173.3(11) . . . . ?
O54 C65 C66 O55 -71.5(13) . . . . ?
C64 C65 C66 O55 49.1(16) . . . . ?
C71 O59 C67 O56 60.0(10) . . . . ?
C71 O59 C67 C68 -60.7(10) . . . . ?
C64 O56 C67 O59 111.6(8) . . . . ?
C64 O56 C67 C68 -125.0(8) . . . . ?
O59 C67 C68 O57 -178.0(8) . . . . ?
O56 C67 C68 O57 57.5(10) . . . . ?
O59 C67 C68 C69 58.8(10) . . . . ?
O56 C67 C68 C69 -65.7(8) . . . . ?
O57 C68 C69 O58 60.3(10) . . . . ?
C67 C68 C69 O58 -176.0(7) . . . . ?
O57 C68 C69 C70 -178.8(7) . . . . ?
C67 C68 C69 C70 -55.1(9) . . . . ?
C73 O61 C70 C69 129.7(9) . . . . ?
C73 O61 C70 C71 -108.4(10) . . . . ?
O58 C69 C70 O61 -64.3(9) . . . . ?
C68 C69 C70 O61 175.2(7) . . . . ?
O58 C69 C70 C71 174.5(8) . . . . ?
C68 C69 C70 C71 54.1(10) . . . . ?
C67 O59 C71 C70 56.5(10) . . . . ?
C67 O59 C71 C72 -179.8(8) . . . . ?
O61 C70 C71 O59 -171.6(7) . . . . ?
C69 C70 C71 O59 -52.6(10) . . . . ?
O61 C70 C71 C72 69.1(11) . . . . ?
C69 C70 C71 C72 -171.9(9) . . . . ?
O59 C71 C72 O60 -66.8(11) . . . . ?
C70 C71 C72 O60 55.3(12) . . . . ?
C70 O61 C73 O64 113.1(9) . . . . ?
C70 O61 C73 C74 -125.3(9) . . . . ?
C77 O64 C73 O61 59.9(11) . . . . ?
C77 O64 C73 C74 -61.6(11) . . . . ?
O61 C73 C74 O62 59.0(10) . . . . ?
O64 C73 C74 O62 -177.9(8) . . . . ?
O61 C73 C74 C75 -63.8(10) . . . . ?
O64 C73 C74 C75 59.3(10) . . . . ?
O62 C74 C75 O63 58.7(10) . . . . ?
C73 C74 C75 O63 -178.0(8) . . . . ?
O62 C74 C75 C76 178.4(7) . . . . ?
C73 C74 C75 C76 -58.3(10) . . . . ?
C79 O66 C76 C75 123.2(8) . . . . ?
C79 O66 C76 C77 -118.1(9) . . . . ?
O63 C75 C76 O66 -65.4(10) . . . . ?
C74 C75 C76 O66 173.5(7) . . . . ?
O63 C75 C76 C77 177.4(8) . . . . ?
C74 C75 C76 C77 56.4(10) . . . . ?
C73 O64 C77 C78 -179.0(10) . . . . ?
C73 O64 C77 C76 59.5(11) . . . . ?
O66 C76 C77 O64 -174.3(7) . . . . ?
C75 C76 C77 O64 -55.9(10) . . . . ?
O66 C76 C77 C78 67.3(12) . . . . ?
C75 C76 C77 C78 -174.3(11) . . . . ?
O64 C77 C78 O65 -61.4(13) . . . . ?
C76 C77 C78 O65 57.1(14) . . . . ?
C83 O69 C79 O66 62.4(10) . . . . ?
C83 O69 C79 C80 -57.6(10) . . . . ?
C76 O66 C79 O69 111.8(9) . . . . ?
C76 O66 C79 C80 -126.2(8) . . . . ?
O69 C79 C80 O67 -177.5(7) . . . . ?
O66 C79 C80 O67 60.7(9) . . . . ?
O69 C79 C80 C81 58.7(10) . . . . ?
O66 C79 C80 C81 -63.1(9) . . . . ?
O67 C80 C81 O68 59.3(11) . . . . ?
C79 C80 C81 O68 -177.6(8) . . . . ?
O67 C80 C81 C82 -179.9(8) . . . . ?
C79 C80 C81 C82 -56.8(10) . . . . ?
C43 O36 C82 C81 125.6(9) . . . . ?
C43 O36 C82 C83 -113.6(9) . . . . ?
O68 C81 C82 O36 -67.0(10) . . . . ?
C80 C81 C82 O36 173.5(8) . . . . ?
O68 C81 C82 C83 174.1(8) . . . . ?
C80 C81 C82 C83 54.5(11) . . . . ?
C79 O69 C83 C84 176.8(9) . . . . ?
C79 O69 C83 C82 54.6(11) . . . . ?
O36 C82 C83 O69 -171.7(8) . . . . ?
C81 C82 C83 O69 -52.4(11) . . . . ?
O36 C82 C83 C84 70.1(11) . . . . ?
C81 C82 C83 C84 -170.7(9) . . . . ?
O69 C83 C84 O70 -64.9(12) . . . . ?
C82 C83 C84 O70 56.4(13) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
N1 C91 C92 C93 -179.98(9) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C92 C93 C94 N2 -179.9(4) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
N2 C94 C95 C96 179.9(4) . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
N1 C91 C96 C95 179.98(9) . . . . ?
C95 C94 N2 N3 -177.9(16) . . . . ?
C93 C94 N2 N3 2.0(17) . . . . ?
C94 N2 N3 C104 -179.2(7) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 N3 -179.99(9) . . . . ?
N2 N3 C104 C103 179.8(17) . . . . ?
N2 N3 C104 C105 -0.2(17) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
N3 C104 C105 C106 179.99(9) . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
N4 C111 C112 C113 -179.7(7) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C112 C113 C114 N5 -179(2) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
N5 C114 C115 C116 179(2) . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
N4 C111 C116 C115 179.7(7) . . . . ?
C113 C114 N5 N6 -4(3) . . . . ?
C115 C114 N5 N6 177(2) . . . . ?
C114 N5 N6 C124 176.4(17) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C122 C123 C124 N6 179.99(9) . . . . ?
N5 N6 C124 C123 180(2) . . . . ?
N5 N6 C124 C125 0(2) . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
N6 C124 C125 C126 -179.99(9) . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
