#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:06:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180287 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/01/7150105.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_7150105
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 H192 N4 O88'
_chemical_formula_weight         2954.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.852(3)
_cell_angle_beta                 99.090(3)
_cell_angle_gamma                103.334(3)
_cell_formula_units_Z            1
_cell_length_a                   15.440(2)
_cell_length_b                   15.483(2)
_cell_length_c                   17.971(3)
_cell_measurement_reflns_used    955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      3.17
_cell_volume                     3702.5(9)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20586
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1896
_refine_ls_number_reflns         13004
_refine_ls_number_restraints     573
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2431
_reflns_number_gt                7958
_reflns_number_total             13004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415946b.txt
_cod_data_source_block           224219
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

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_cell_volume        3702.6(9)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7150105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4090(5) 1.0323(5) 0.8228(4) 0.0417(16) Uani 1 1 d . . .
O2 O 0.4816(5) 1.0943(7) 0.7127(5) 0.057(2) Uani 1 1 d . . .
H2 H 0.5136 1.1159 0.6876 0.086 Uiso 1 1 calc R . .
O3 O 0.6267(5) 1.0088(7) 0.7113(5) 0.058(2) Uani 1 1 d . . .
H3 H 0.6568 0.9715 0.7114 0.087 Uiso 1 1 calc R . .
O4 O 0.7196(8) 1.1626(10) 1.0311(7) 0.110(4) Uani 1 1 d . . .
H4 H 0.7301 1.1974 1.0816 0.164 Uiso 1 1 calc R . .
O5 O 0.5470(5) 1.1302(6) 0.9288(4) 0.0489(18) Uani 1 1 d . . .
O6 O 0.6589(5) 0.9447(5) 0.8398(5) 0.0466(17) Uani 1 1 d . . .
O7 O 0.7509(6) 0.9008(6) 0.7144(5) 0.0537(19) Uani 1 1 d . . .
H7 H 0.7972 0.9405 0.7157 0.080 Uiso 1 1 calc R . .
O8 O 0.7302(6) 0.7044(6) 0.6920(5) 0.0538(19) Uani 1 1 d . . .
H8 H 0.7446 0.7292 0.6610 0.081 Uiso 1 1 calc R . .
O9 O 0.8589(6) 0.8287(8) 1.0027(6) 0.070(2) Uani 1 1 d . . .
H9 H 0.8735 0.8017 1.0316 0.106 Uiso 1 1 calc R . .
O10 O 0.7762(5) 0.9306(5) 0.9291(4) 0.0453(17) Uani 1 1 d . . .
O11 O 0.6722(5) 0.6588(5) 0.8168(5) 0.0465(17) Uani 1 1 d . . .
O12 O 0.7070(5) 0.5138(6) 0.6847(5) 0.0505(18) Uani 1 1 d . . .
H12 H 0.7177 0.5727 0.6969 0.076 Uiso 1 1 calc R . .
O13 O 0.5458(6) 0.3567(5) 0.6496(5) 0.0520(18) Uani 1 1 d . . .
H13 H 0.4896 0.3302 0.6366 0.078 Uiso 1 1 calc R . .
O14 O 0.5932(11) 0.4454(13) 0.9630(9) 0.135(5) Uani 1 1 d . . .
H14 H 0.6104 0.4165 0.9221 0.203 Uiso 1 1 d R . .
O15 O 0.6780(6) 0.5688(6) 0.8947(5) 0.064(2) Uani 1 1 d . . .
O16 O 0.4457(5) 0.3917(5) 0.7723(4) 0.0453(16) Uani 1 1 d . . .
O17 O 0.3755(5) 0.2179(5) 0.6217(4) 0.0481(17) Uani 1 1 d . . .
H17 H 0.3682 0.1587 0.5962 0.072 Uiso 1 1 calc R . .
O18 O 0.1859(5) 0.2163(6) 0.6032(5) 0.0539(19) Uani 1 1 d . . .
H18 H 0.2046 0.1745 0.5719 0.081 Uiso 1 1 calc R . .
O19 O 0.2069(14) 0.2620(13) 0.8966(12) 0.099(9) Uani 0.56(3) 1 d PD A 1
H19 H 0.1841 0.2268 0.8461 0.148 Uiso 0.56(3) 1 d PR A 1
O19' O 0.3290(14) 0.4288(19) 0.9880(10) 0.097(10) Uani 0.44(3) 1 d PD A 2
H19' H 0.3144 0.4204 1.0272 0.145 Uiso 0.44(3) 1 d PR A 2
O20 O 0.3631(5) 0.3112(6) 0.8377(5) 0.0482(18) Uani 1 1 d . A .
O21 O 0.1540(5) 0.3509(5) 0.7455(5) 0.0492(18) Uani 1 1 d . . .
O22 O 0.0078(6) 0.2298(6) 0.5994(6) 0.064(2) Uani 1 1 d . . .
H22 H 0.0619 0.2468 0.5985 0.095 Uiso 1 1 calc R . .
O23 O -0.0624(6) 0.3823(6) 0.5965(5) 0.059(2) Uani 1 1 d . . .
H23 H -0.0626 0.4362 0.5989 0.088 Uiso 1 1 calc R . .
O24 O -0.0585(15) 0.4937(13) 0.9043(12) 0.160(7) Uani 1 1 d . . .
H24 H -0.0701 0.4339 0.8886 0.241 Uiso 1 1 calc R . .
O25 O 0.0485(7) 0.3835(6) 0.8234(5) 0.065(2) Uani 1 1 d . . .
O26 O 0.0073(5) 0.5639(5) 0.7495(4) 0.0416(16) Uani 1 1 d . . .
O27 O -0.1071(5) 0.5471(5) 0.6036(5) 0.0495(17) Uani 1 1 d . . .
H27 H -0.0607 0.5357 0.5911 0.074 Uiso 1 1 calc R . .
O28 O -0.0080(6) 0.7352(5) 0.6219(5) 0.055(2) Uani 1 1 d . . .
H28 H 0.0056 0.7955 0.6407 0.083 Uiso 1 1 calc R . .
O29 O -0.0173(6) 0.9008(6) 0.9301(5) 0.0536(19) Uani 1 1 d . . .
H29 H -0.0570 0.8790 0.9493 0.080 Uiso 1 1 calc R . .
O30 O -0.0430(5) 0.6906(5) 0.8312(4) 0.0418(16) Uani 1 1 d . . .
O31 O 0.1197(5) 0.8640(5) 0.7845(4) 0.0387(15) Uani 1 1 d . . .
O32 O 0.0940(6) 0.9292(6) 0.6618(5) 0.058(2) Uani 1 1 d . . .
H32 H 0.0471 0.8997 0.6690 0.087 Uiso 1 1 calc R . .
O33 O 0.2862(5) 1.0110(5) 0.6791(5) 0.0472(17) Uani 1 1 d . . .
H33 H 0.3172 0.9768 0.6578 0.071 Uiso 1 1 calc R . .
O34 O 0.3470(7) 1.1867(7) 1.0002(6) 0.083(3) Uani 1 1 d . . .
H34 H 0.3569 1.2173 1.0512 0.124 Uiso 1 1 calc R . .
O35 O 0.1950(5) 1.0239(5) 0.8875(5) 0.0523(19) Uani 1 1 d . . .
O36 O -0.0656(5) 0.4297(5) 0.3073(4) 0.0445(16) Uani 1 1 d . . .
O37 O -0.1488(6) 0.3909(5) 0.4288(5) 0.057(2) Uani 1 1 d . . .
H37 H -0.1152 0.4451 0.4374 0.086 Uiso 1 1 calc R . .
O38 O -0.0583(7) 0.2502(6) 0.4311(5) 0.061(2) Uani 1 1 d . . .
H38 H -0.0450 0.2974 0.4773 0.092 Uiso 1 1 calc R . .
O39 O -0.0982(8) 0.1694(9) 0.0652(7) 0.056(5) Uani 0.65(3) 1 d PD B 1
H39 H -0.0763 0.1372 0.0295 0.084 Uiso 0.65(3) 1 d PR B 1
O39' O -0.182(2) 0.073(3) 0.107(2) 0.27(5) Uani 0.35(3) 1 d PD B 2
H39' H -0.2110 0.0923 0.1408 0.400 Uiso 0.35(3) 1 d PR B 2
O40 O -0.1488(5) 0.2670(5) 0.2096(5) 0.0477(17) Uani 1 1 d . B .
O41 O 0.0277(5) 0.1851(5) 0.3000(4) 0.0433(16) Uani 1 1 d . . .
O42 O 0.0431(6) 0.1193(7) 0.4264(5) 0.058(2) Uani 1 1 d . . .
H42 H -0.0092 0.1190 0.4080 0.087 Uiso 1 1 calc R . .
O43 O 0.2388(5) 0.1590(6) 0.4557(5) 0.0508(18) Uani 1 1 d . . .
H43 H 0.2919 0.1954 0.4681 0.076 Uiso 1 1 calc R . .
O44 O 0.2042(6) -0.0311(6) 0.1458(5) 0.062(2) Uani 1 1 d . . .
H44 H 0.2502 -0.0379 0.1300 0.093 Uiso 1 1 calc R . .
O45 O 0.0696(5) 0.0535(5) 0.2141(5) 0.0470(17) Uani 1 1 d . . .
O46 O 0.3144(5) 0.1920(5) 0.3320(4) 0.0429(16) Uani 1 1 d . . .
O47 O 0.4309(5) 0.1894(6) 0.4674(5) 0.0520(18) Uani 1 1 d . . .
H47 H 0.3745 0.1631 0.4502 0.078 Uiso 1 1 calc R . .
O48 O 0.5803(5) 0.3637(6) 0.5035(5) 0.0535(19) Uani 1 1 d . . .
H48 H 0.5634 0.3499 0.5397 0.080 Uiso 1 1 calc R . .
O49 O 0.5750(8) 0.2453(8) 0.1980(7) 0.087(3) Uani 1 1 d . . .
H49 H 0.5596 0.1856 0.1840 0.131 Uiso 1 1 calc R . .
O50 O 0.4236(5) 0.1717(5) 0.2569(5) 0.0505(18) Uani 1 1 d . . .
O51 O 0.5734(5) 0.4321(5) 0.3794(4) 0.0414(15) Uani 1 1 d . . .
O52 O 0.7164(5) 0.5351(6) 0.5275(4) 0.0463(17) Uani 1 1 d . . .
H52 H 0.7706 0.5499 0.5532 0.069 Uiso 1 1 calc R . .
O53 O 0.7154(6) 0.7284(5) 0.5458(4) 0.0536(19) Uani 1 1 d . . .
H53 H 0.7040 0.7208 0.5863 0.080 Uiso 1 1 calc R . .
O54 O 0.7298(9) 0.6298(8) 0.2434(7) 0.095(3) Uani 1 1 d . . .
H54 H 0.7527 0.5850 0.2302 0.143 Uiso 1 1 calc R . .
O55 O 0.6637(5) 0.4961(5) 0.3102(4) 0.0468(17) Uani 1 1 d . . .
O56 O 0.6091(5) 0.7282(5) 0.4023(5) 0.0438(16) Uani 1 1 d . . .
O57 O 0.6932(5) 0.9073(6) 0.5502(5) 0.056(2) Uani 1 1 d . . .
H57 H 0.6754 0.8534 0.5507 0.084 Uiso 1 1 calc R . .
O58 O 0.5380(6) 0.9752(6) 0.5464(5) 0.056(2) Uani 1 1 d . . .
H58 H 0.4859 0.9797 0.5380 0.085 Uiso 1 1 calc R . .
O59 O 0.4711(13) 0.7270(12) 0.1670(8) 0.124(8) Uani 0.81(3) 1 d PD C 1
H59 H 0.4282 0.7077 0.1250 0.186 Uiso 0.81(3) 1 d PR C 1
O59' O 0.482(5) 0.906(2) 0.243(3) 0.11(3) Uani 0.19(3) 1 d PD C 2
H59' H 0.5331 0.9381 0.2767 0.170 Uiso 0.19(3) 1 d PR C 2
O60 O 0.5956(5) 0.8164(6) 0.3253(5) 0.056(2) Uani 1 1 d . C .
O61 O 0.3938(5) 0.8671(5) 0.3932(4) 0.0433(16) Uani 1 1 d . . .
O62 O 0.3674(5) 1.0148(6) 0.5351(4) 0.0493(18) Uani 1 1 d . . .
H62 H 0.4169 1.0056 0.5303 0.074 Uiso 1 1 calc R . .
O63 O 0.1847(5) 0.9000(6) 0.5100(5) 0.0554(19) Uani 1 1 d . . .
H63 H 0.1314 0.8621 0.4925 0.083 Uiso 1 1 calc R . .
O64 O 0.1036(6) 0.8436(7) 0.2033(6) 0.068(2) Uani 1 1 d . . .
H64 H 0.0490 0.8250 0.2022 0.102 Uiso 1 1 calc R . .
O65 O 0.2831(5) 0.8921(6) 0.3054(5) 0.0487(18) Uani 1 1 d . . .
O66 O 0.1006(5) 0.7330(5) 0.3482(4) 0.0428(16) Uani 1 1 d . . .
O67 O 0.0084(6) 0.7800(6) 0.4734(5) 0.059(2) Uani 1 1 d . . .
H67 H 0.0572 0.8140 0.4724 0.088 Uiso 1 1 calc R . .
O68 O -0.0658(6) 0.5848(6) 0.4551(5) 0.0550(19) Uani 1 1 d . . .
H68 H -0.1133 0.5999 0.4554 0.082 Uiso 1 1 calc R . .
O69 O -0.1916(9) 0.4753(10) 0.1380(9) 0.116(4) Uani 1 1 d . . .
H69 H -0.1923 0.5189 0.1230 0.174 Uiso 1 1 calc R . .
O70 O -0.0395(6) 0.6342(6) 0.2476(5) 0.063(2) Uani 1 1 d . . .
C1 C 0.4886(7) 1.1176(7) 0.8539(7) 0.042(2) Uani 1 1 d . . .
H1 H 0.4687 1.1760 0.8653 0.051 Uiso 1 1 calc R . .
C2 C 0.5388(8) 1.1050(8) 0.7870(8) 0.051(3) Uani 1 1 d . . .
H2A H 0.5920 1.1650 0.8077 0.061 Uiso 1 1 calc R . .
C3 C 0.5757(7) 1.0169(8) 0.7720(6) 0.042(2) Uani 1 1 d . . .
H3A H 0.5234 0.9559 0.7508 0.050 Uiso 1 1 calc R . .
C4 C 0.6359(7) 1.0332(7) 0.8528(7) 0.044(2) Uani 1 1 d . . .
H4A H 0.6920 1.0900 0.8723 0.053 Uiso 1 1 calc R . .
C5 C 0.5809(8) 1.0489(9) 0.9193(7) 0.052(3) Uani 1 1 d . . .
H5 H 0.5293 0.9886 0.9027 0.063 Uiso 1 1 calc R . .
C6 C 0.6435(12) 1.0789(15) 1.0054(9) 0.087(5) Uani 1 1 d . . .
H6A H 0.6080 1.0916 1.0462 0.104 Uiso 1 1 calc R . .
H6B H 0.6652 1.0244 1.0041 0.104 Uiso 1 1 calc R . .
C7 C 0.7537(7) 0.9519(8) 0.8606(7) 0.042(2) Uani 1 1 d . . .
H7A H 0.7923 1.0190 0.8746 0.050 Uiso 1 1 calc R . .
C8 C 0.7706(7) 0.8781(8) 0.7830(7) 0.042(2) Uani 1 1 d . . .
H8A H 0.8361 0.8828 0.7960 0.050 Uiso 1 1 calc R . .
C9 C 0.7134(7) 0.7751(8) 0.7618(6) 0.044(2) Uani 1 1 d . . .
H9A H 0.6477 0.7695 0.7483 0.052 Uiso 1 1 calc R . .
C10 C 0.7363(7) 0.7529(8) 0.8363(6) 0.043(2) Uani 1 1 d . . .
H10 H 0.7996 0.7501 0.8458 0.051 Uiso 1 1 calc R . .
C11 C 0.7268(7) 0.8328(8) 0.9159(7) 0.044(2) Uani 1 1 d . . .
H11 H 0.6611 0.8262 0.9099 0.053 Uiso 1 1 calc R . .
C12 C 0.7667(8) 0.8253(9) 0.9961(6) 0.048(3) Uani 1 1 d . . .
H12A H 0.7631 0.8796 1.0448 0.058 Uiso 1 1 calc R . .
H12B H 0.7309 0.7637 0.9942 0.058 Uiso 1 1 calc R . .
C13 C 0.7089(8) 0.5888(8) 0.8316(6) 0.045(2) Uani 1 1 d . . .
H13A H 0.7767 0.6151 0.8490 0.054 Uiso 1 1 calc R . .
C14 C 0.6769(7) 0.4941(8) 0.7494(7) 0.047(2) Uani 1 1 d . . .
H14A H 0.7054 0.4473 0.7584 0.056 Uiso 1 1 calc R . .
C15 C 0.5729(7) 0.4476(8) 0.7246(7) 0.043(2) Uani 1 1 d . . .
H15 H 0.5430 0.4927 0.7140 0.052 Uiso 1 1 calc R . .
C16 C 0.5458(8) 0.4298(8) 0.7956(7) 0.045(2) Uani 1 1 d . . .
H16 H 0.5724 0.3818 0.8047 0.054 Uiso 1 1 calc R . .
C17 C 0.5791(9) 0.5273(9) 0.8759(7) 0.059(3) Uani 1 1 d . . .
H17A H 0.5501 0.5734 0.8659 0.070 Uiso 1 1 calc R . .
C18 C 0.5570(13) 0.5162(14) 0.9510(9) 0.094(5) Uani 1 1 d . . .
H18A H 0.5839 0.5793 1.0006 0.112 Uiso 1 1 calc R . .
H18B H 0.4905 0.4953 0.9421 0.112 Uiso 1 1 calc R . .
C19 C 0.4052(8) 0.2986(8) 0.7713(7) 0.046(2) Uani 1 1 d . . .
H19A H 0.4529 0.2677 0.7771 0.055 Uiso 1 1 calc R . .
C20 C 0.3328(7) 0.2341(8) 0.6897(7) 0.043(2) Uani 1 1 d . . .
H20 H 0.3052 0.1700 0.6891 0.052 Uiso 1 1 calc R . .
C21 C 0.2567(7) 0.2785(8) 0.6787(7) 0.042(2) Uani 1 1 d . . .
H21 H 0.2838 0.3419 0.6779 0.050 Uiso 1 1 calc R . .
C22 C 0.2162(7) 0.2970(7) 0.7515(7) 0.043(2) Uani 1 1 d . A .
H22A H 0.1814 0.2333 0.7479 0.051 Uiso 1 1 calc R . .
C23 C 0.2913(8) 0.3557(8) 0.8364(7) 0.047(3) Uani 1 1 d . . .
H23A H 0.3187 0.4232 0.8437 0.057 Uiso 1 1 calc R A 1
C24 C 0.2554(10) 0.3613(10) 0.9105(8) 0.071(4) Uani 0.56(3) 1 d PD A 1
H24A H 0.3065 0.3931 0.9613 0.086 Uiso 0.56(3) 1 calc PR A 1
H24B H 0.2136 0.4002 0.9174 0.086 Uiso 0.56(3) 1 calc PR A 1
C24' C 0.2554(10) 0.3613(10) 0.9105(8) 0.071(4) Uani 0.44(3) 1 d PD A 2
H24C H 0.2025 0.3851 0.9091 0.086 Uiso 0.44(3) 1 calc PR A 2
H24D H 0.2355 0.2960 0.9084 0.086 Uiso 0.44(3) 1 calc PR A 2
C25 C 0.0629(8) 0.3157(9) 0.7507(8) 0.051(3) Uani 1 1 d . . .
H25 H 0.0537 0.2520 0.7528 0.062 Uiso 1 1 calc R . .
C26 C -0.0044(8) 0.3012(8) 0.6727(7) 0.050(3) Uani 1 1 d . . .
H26 H -0.0672 0.2749 0.6758 0.060 Uiso 1 1 calc R . .
C27 C 0.0038(8) 0.3967(8) 0.6692(7) 0.047(2) Uani 1 1 d . . .
H27A H 0.0662 0.4240 0.6657 0.056 Uiso 1 1 calc R . .
C28 C -0.0103(8) 0.4692(8) 0.7484(7) 0.045(2) Uani 1 1 d . . .
H28A H -0.0743 0.4455 0.7500 0.054 Uiso 1 1 calc R . .
C29 C 0.0573(10) 0.4766(9) 0.8260(8) 0.061(3) Uani 1 1 d . . .
H29A H 0.1211 0.5083 0.8283 0.073 Uiso 1 1 calc R . .
C30 C 0.0358(15) 0.5365(12) 0.9072(9) 0.091(5) Uani 1 1 d . . .
H30A H 0.0773 0.5381 0.9546 0.109 Uiso 1 1 calc R . .
H30B H 0.0460 0.6040 0.9149 0.109 Uiso 1 1 calc R . .
C31 C -0.0634(7) 0.6069(7) 0.7535(6) 0.038(2) Uani 1 1 d . . .
H31 H -0.1202 0.5577 0.7476 0.046 Uiso 1 1 calc R . .
C32 C -0.0805(7) 0.6331(7) 0.6808(6) 0.037(2) Uani 1 1 d . . .
H32A H -0.1305 0.6623 0.6838 0.044 Uiso 1 1 calc R . .
C33 C 0.0070(7) 0.7088(8) 0.6901(6) 0.043(2) Uani 1 1 d . . .
H33A H 0.0574 0.6801 0.6877 0.051 Uiso 1 1 calc R . .
C34 C 0.0323(7) 0.7982(7) 0.7731(6) 0.040(2) Uani 1 1 d . . .
H34A H -0.0147 0.8313 0.7736 0.047 Uiso 1 1 calc R . .
C35 C 0.0401(7) 0.7694(7) 0.8460(7) 0.042(2) Uani 1 1 d . . .
H35 H 0.0931 0.7450 0.8494 0.051 Uiso 1 1 calc R . .
C36 C 0.0531(8) 0.8535(8) 0.9307(6) 0.047(3) Uani 1 1 d . . .
H36A H 0.0520 0.8281 0.9722 0.057 Uiso 1 1 calc R . .
H36B H 0.1134 0.9024 0.9472 0.057 Uiso 1 1 calc R . .
C37 C 0.1290(7) 0.9649(7) 0.8080(7) 0.042(2) Uani 1 1 d . . .
H37A H 0.0691 0.9750 0.8114 0.051 Uiso 1 1 calc R . .
C38 C 0.1606(7) 0.9929(7) 0.7414(7) 0.042(2) Uani 1 1 d . . .
H38A H 0.1635 1.0615 0.7557 0.050 Uiso 1 1 calc R . .
C39 C 0.2546(7) 0.9836(7) 0.7393(6) 0.039(2) Uani 1 1 d . . .
H39'' H 0.2506 0.9144 0.7235 0.047 Uiso 1 1 calc R . .
C40 C 0.3227(6) 1.0471(7) 0.8253(6) 0.037(2) Uani 1 1 d . . .
H40 H 0.3297 1.1169 0.8407 0.045 Uiso 1 1 calc R . .
C41 C 0.2868(7) 1.0190(8) 0.8907(6) 0.044(2) Uani 1 1 d . . .
H41 H 0.2864 0.9515 0.8790 0.053 Uiso 1 1 calc R . .
C42 C 0.3440(9) 1.0890(11) 0.9796(8) 0.065(4) Uani 1 1 d . . .
H42A H 0.3180 1.0683 1.0181 0.078 Uiso 1 1 calc R . .
H42B H 0.4066 1.0857 0.9864 0.078 Uiso 1 1 calc R . .
C43 C -0.1461(7) 0.3468(7) 0.2822(6) 0.041(2) Uani 1 1 d . . .
H43A H -0.2016 0.3658 0.2728 0.049 Uiso 1 1 calc R . .
C44 C -0.1430(8) 0.3160(8) 0.3533(7) 0.048(3) Uani 1 1 d . . .
H44A H -0.1977 0.2579 0.3348 0.057 Uiso 1 1 calc R . .
C45 C -0.0591(7) 0.2843(8) 0.3683(7) 0.046(2) Uani 1 1 d . . .
H45 H -0.0032 0.3408 0.3865 0.055 Uiso 1 1 calc R . .
C46 C -0.0596(7) 0.2027(8) 0.2874(7) 0.045(2) Uani 1 1 d . B .
H46 H -0.1097 0.1423 0.2739 0.054 Uiso 1 1 calc R . .
C47 C -0.0718(7) 0.2291(8) 0.2160(6) 0.039(2) Uani 1 1 d . . .
H47A H -0.0150 0.2802 0.2247 0.047 Uiso 1 1 calc R B 1
C48 C -0.0901(11) 0.1417(11) 0.1325(7) 0.068(4) Uani 0.65(3) 1 d PD B 1
H48A H -0.0399 0.1140 0.1340 0.082 Uiso 0.65(3) 1 calc PR B 1
H48B H -0.1469 0.0911 0.1227 0.082 Uiso 0.65(3) 1 calc PR B 1
C48' C -0.0901(11) 0.1417(11) 0.1325(7) 0.068(4) Uani 0.35(3) 1 d PD B 2
H48C H -0.0825 0.1650 0.0903 0.082 Uiso 0.35(3) 1 calc PR B 2
H48D H -0.0451 0.1080 0.1367 0.082 Uiso 0.35(3) 1 calc PR B 2
C49 C 0.0294(8) 0.0872(8) 0.2807(7) 0.048(3) Uani 1 1 d . . .
H49A H -0.0341 0.0428 0.2647 0.057 Uiso 1 1 calc R . .
C50 C 0.0851(7) 0.0900(8) 0.3598(6) 0.041(2) Uani 1 1 d . . .
H50 H 0.0876 0.0232 0.3471 0.050 Uiso 1 1 calc R . .
C51 C 0.1843(7) 0.1590(7) 0.3839(6) 0.040(2) Uani 1 1 d . . .
H51 H 0.1835 0.2263 0.3965 0.048 Uiso 1 1 calc R . .
C52 C 0.2250(7) 0.1220(8) 0.3110(6) 0.041(2) Uani 1 1 d . . .
H52A H 0.2317 0.0576 0.3024 0.049 Uiso 1 1 calc R . .
C53 C 0.1644(7) 0.1120(8) 0.2300(7) 0.044(2) Uani 1 1 d . . .
H53A H 0.1658 0.1780 0.2361 0.053 Uiso 1 1 calc R . .
C54 C 0.1943(8) 0.0604(9) 0.1527(7) 0.054(3) Uani 1 1 d . . .
H54A H 0.1488 0.0487 0.1030 0.065 Uiso 1 1 calc R . .
H54B H 0.2529 0.1030 0.1554 0.065 Uiso 1 1 calc R . .
C55 C 0.3893(7) 0.1571(8) 0.3213(7) 0.044(2) Uani 1 1 d . . .
H55 H 0.3683 0.0859 0.3051 0.053 Uiso 1 1 calc R . .
C56 C 0.4646(7) 0.2077(8) 0.4037(7) 0.045(2) Uani 1 1 d . . .
H56 H 0.5143 0.1786 0.3951 0.054 Uiso 1 1 calc R . .
C57 C 0.5044(7) 0.3162(8) 0.4271(6) 0.043(2) Uani 1 1 d . . .
H57A H 0.4561 0.3474 0.4362 0.051 Uiso 1 1 calc R . .
C58 C 0.5398(7) 0.3286(7) 0.3577(6) 0.039(2) Uani 1 1 d . . .
H58A H 0.5903 0.3005 0.3505 0.047 Uiso 1 1 calc R . .
C59 C 0.4611(8) 0.2749(8) 0.2756(6) 0.047(3) Uani 1 1 d . . .
H59'' H 0.4123 0.3059 0.2810 0.057 Uiso 1 1 calc R . .
C60 C 0.4969(9) 0.2770(9) 0.2023(7) 0.060(3) Uani 1 1 d . . .
H60A H 0.4481 0.2346 0.1504 0.072 Uiso 1 1 calc R . .
H60B H 0.5127 0.3438 0.2075 0.072 Uiso 1 1 calc R . .
C61 C 0.6637(7) 0.4718(7) 0.3763(6) 0.039(2) Uani 1 1 d . . .
H61 H 0.6956 0.4225 0.3697 0.047 Uiso 1 1 calc R . .
C62 C 0.7131(7) 0.5615(7) 0.4605(6) 0.038(2) Uani 1 1 d . . .
H62A H 0.7768 0.5891 0.4602 0.045 Uiso 1 1 calc R . .
C63 C 0.6656(7) 0.6390(7) 0.4698(6) 0.037(2) Uani 1 1 d . . .
H63A H 0.6020 0.6135 0.4713 0.044 Uiso 1 1 calc R . .
C64 C 0.6648(7) 0.6644(7) 0.3963(7) 0.039(2) Uani 1 1 d . . .
H64A H 0.7281 0.6990 0.3996 0.047 Uiso 1 1 calc R . .
C65 C 0.6223(8) 0.5718(8) 0.3121(7) 0.048(3) Uani 1 1 d . . .
H65 H 0.5561 0.5456 0.3059 0.057 Uiso 1 1 calc R . .
C66 C 0.6322(12) 0.5893(10) 0.2378(8) 0.074(4) Uani 1 1 d . . .
H66A H 0.6039 0.5275 0.1871 0.089 Uiso 1 1 calc R . .
H66B H 0.6002 0.6352 0.2343 0.089 Uiso 1 1 calc R . .
C67 C 0.6452(7) 0.8177(9) 0.3973(7) 0.048(3) Uani 1 1 d . . .
H67A H 0.7099 0.8269 0.3963 0.058 Uiso 1 1 calc R . .
C68 C 0.6416(7) 0.9031(8) 0.4755(7) 0.047(2) Uani 1 1 d . . .
H68A H 0.6688 0.9652 0.4727 0.056 Uiso 1 1 calc R . .
C69 C 0.5425(7) 0.8927(8) 0.4757(6) 0.041(2) Uani 1 1 d . . .
H69A H 0.5148 0.8315 0.4796 0.049 Uiso 1 1 calc R . .
C70 C 0.4893(7) 0.8872(7) 0.3941(6) 0.039(2) Uani 1 1 d . C .
H70 H 0.5124 0.9505 0.3920 0.047 Uiso 1 1 calc R . .
C71 C 0.4990(8) 0.8053(9) 0.3197(7) 0.050(3) Uani 1 1 d . . .
H71 H 0.4679 0.7413 0.3177 0.060 Uiso 1 1 calc R C 1
C72 C 0.4591(12) 0.8070(13) 0.2365(8) 0.088(5) Uani 0.81(3) 1 d PD C 1
H72A H 0.3938 0.7998 0.2287 0.106 Uiso 0.81(3) 1 calc PR C 1
H72B H 0.4905 0.8699 0.2380 0.106 Uiso 0.81(3) 1 calc PR C 1
C72' C 0.4591(12) 0.8070(13) 0.2365(8) 0.088(5) Uani 0.19(3) 1 d PD C 2
H72C H 0.4827 0.7669 0.1933 0.106 Uiso 0.19(3) 1 calc PR C 2
H72D H 0.3922 0.7777 0.2196 0.106 Uiso 0.19(3) 1 calc PR C 2
C73 C 0.3500(7) 0.9354(7) 0.3861(7) 0.040(2) Uani 1 1 d . . .
H73 H 0.3967 0.9945 0.3924 0.048 Uiso 1 1 calc R . .
C74 C 0.3015(7) 0.9647(7) 0.4555(6) 0.041(2) Uani 1 1 d . . .
H74 H 0.2688 1.0095 0.4484 0.049 Uiso 1 1 calc R . .
C75 C 0.2311(7) 0.8725(7) 0.4461(6) 0.040(2) Uani 1 1 d . . .
H75 H 0.2625 0.8262 0.4520 0.048 Uiso 1 1 calc R . .
C76 C 0.1624(7) 0.8246(7) 0.3598(6) 0.038(2) Uani 1 1 d . . .
H76 H 0.1268 0.8685 0.3566 0.046 Uiso 1 1 calc R . .
C77 C 0.2094(8) 0.8031(7) 0.2899(6) 0.042(2) Uani 1 1 d . . .
H77 H 0.2366 0.7512 0.2877 0.051 Uiso 1 1 calc R . .
C78 C 0.1452(9) 0.7707(10) 0.2053(7) 0.057(3) Uani 1 1 d . . .
H78A H 0.1795 0.7576 0.1635 0.069 Uiso 1 1 calc R . .
H78B H 0.0969 0.7095 0.1907 0.069 Uiso 1 1 calc R . .
C79 C 0.0051(8) 0.7162(8) 0.3263(7) 0.050(3) Uani 1 1 d . . .
H79 H -0.0057 0.7750 0.3235 0.060 Uiso 1 1 calc R . .
C80 C -0.0352(7) 0.6990(8) 0.3930(7) 0.049(3) Uani 1 1 d . . .
H80 H -0.1011 0.6926 0.3788 0.058 Uiso 1 1 calc R . .
C81 C -0.0274(7) 0.6034(7) 0.3941(7) 0.042(2) Uani 1 1 d . . .
H81 H 0.0380 0.6078 0.4065 0.051 Uiso 1 1 calc R . .
C82 C -0.0779(7) 0.5203(7) 0.3087(7) 0.044(2) Uani 1 1 d . . .
H82 H -0.1440 0.5135 0.2965 0.053 Uiso 1 1 calc R . .
C83 C -0.0367(9) 0.5416(8) 0.2416(7) 0.059(3) Uani 1 1 d . . .
H83 H 0.0269 0.5397 0.2487 0.070 Uiso 1 1 calc R . .
C84 C -0.0964(13) 0.4687(12) 0.1531(8) 0.089(5) Uani 1 1 d . . .
H84A H -0.0676 0.4819 0.1128 0.107 Uiso 1 1 calc R . .
H84B H -0.0998 0.4020 0.1446 0.107 Uiso 1 1 calc R . .
C101 C 0.3733(6) 0.8782(5) 1.0396(3) 0.106(6) Uani 1 1 d GDU . .
C102 C 0.2866(5) 0.8212(6) 0.9830(3) 0.146(9) Uani 1 1 d GDU . .
H102 H 0.2336 0.8325 0.9973 0.175 Uiso 1 1 calc R . .
C103 C 0.2793(5) 0.7472(5) 0.9050(3) 0.135(8) Uani 1 1 d GDU . .
H103 H 0.2213 0.7090 0.8671 0.162 Uiso 1 1 calc R . .
C104 C 0.3585(5) 0.7303(4) 0.8836(3) 0.124(7) Uani 1 1 d GDU . .
C105 C 0.4452(5) 0.7873(5) 0.9402(3) 0.166(11) Uani 1 1 d GDU . .
H105 H 0.4982 0.7760 0.9259 0.199 Uiso 1 1 calc R . .
C106 C 0.4525(5) 0.8613(5) 1.0183(3) 0.162(10) Uani 1 1 d GDU . .
H106 H 0.5105 0.8994 1.0561 0.194 Uiso 1 1 calc R . .
C111 C 0.3083(7) 0.4310(4) 0.5129(3) 0.192(12) Uani 1 1 d GDU . .
H111 H 0.2960 0.3864 0.4569 0.230 Uiso 1 1 calc R . .
C112 C 0.2376(7) 0.4328(3) 0.5522(3) 0.205(13) Uani 1 1 d GDU . .
H112 H 0.1780 0.3895 0.5224 0.246 Uiso 1 1 calc R . .
C113 C 0.2561(6) 0.4995(3) 0.6359(3) 0.216(13) Uani 1 1 d GDU . .
H113 H 0.2088 0.5007 0.6621 0.259 Uiso 1 1 calc R . .
C114 C 0.3452(5) 0.5643(4) 0.6803(3) 0.192(11) Uani 1 1 d GDU . .
C115 C 0.4159(5) 0.5625(6) 0.6410(3) 0.222(14) Uani 1 1 d GDU . .
H115 H 0.4755 0.6059 0.6708 0.267 Uiso 1 1 calc R . .
C116 C 0.3975(6) 0.4959(6) 0.5573(3) 0.199(13) Uani 1 1 d GDU . .
H116 H 0.4448 0.4946 0.5311 0.239 Uiso 1 1 calc R . .
C121 C 0.2143(6) 0.2996(5) 0.1226(3) 0.089(4) Uani 1 1 d GDU . .
C122 C 0.3046(6) 0.3632(6) 0.1627(3) 0.139(9) Uani 1 1 d GDU . .
H122 H 0.3518 0.3515 0.1379 0.167 Uiso 1 1 calc R . .
C123 C 0.3243(5) 0.4444(6) 0.2399(3) 0.128(8) Uani 1 1 d GDU . .
H123 H 0.3848 0.4869 0.2667 0.154 Uiso 1 1 calc R . .
C124 C 0.2537(5) 0.4619(4) 0.2770(3) 0.097(5) Uani 1 1 d GDU . .
C125 C 0.1634(5) 0.3983(5) 0.2369(3) 0.120(7) Uani 1 1 d GDU . .
H125 H 0.1162 0.4101 0.2617 0.144 Uiso 1 1 calc R . .
C126 C 0.1437(6) 0.3172(6) 0.1597(3) 0.116(7) Uani 1 1 d GDU . .
H126 H 0.0832 0.2746 0.1329 0.139 Uiso 1 1 calc R . .
C131 C 0.3572(7) 0.7877(3) 0.6464(3) 0.153(9) Uani 1 1 d GDU . .
H131 H 0.3816 0.8368 0.7014 0.183 Uiso 1 1 calc R . .
C132 C 0.4143(7) 0.7693(4) 0.5935(3) 0.201(14) Uani 1 1 d GDU . .
H132 H 0.4768 0.8062 0.6132 0.241 Uiso 1 1 calc R . .
C133 C 0.3779(6) 0.6958(4) 0.5113(3) 0.196(12) Uani 1 1 d GDU . .
H133 H 0.4161 0.6835 0.4759 0.235 Uiso 1 1 calc R . .
C134 C 0.2844(5) 0.6406(3) 0.4819(3) 0.185(11) Uani 1 1 d GDU . .
C135 C 0.2273(5) 0.6590(5) 0.5348(3) 0.217(14) Uani 1 1 d GDU . .
H135 H 0.1648 0.6222 0.5151 0.261 Uiso 1 1 calc R . .
C136 C 0.2637(6) 0.7325(4) 0.6170(3) 0.205(14) Uani 1 1 d GDU . .
H136 H 0.2255 0.7448 0.6524 0.246 Uiso 1 1 calc R . .
N1 N 0.3850(9) 0.6671(6) 0.8154(5) 0.210(11) Uani 1 1 d DU . .
N2 N 0.3304(9) 0.6160(6) 0.7601(5) 0.243(13) Uani 1 1 d DU . .
N3 N 0.2871(8) 0.5501(6) 0.3578(4) 0.155(7) Uani 1 1 d DU . .
N4 N 0.2363(8) 0.5606(6) 0.3965(5) 0.202(11) Uani 1 1 d DU . .
O71 O 0.3758(9) 0.9428(11) 1.1228(8) 0.116(4) Uani 1 1 d U . .
H71A H 0.4262 0.9564 1.1550 0.173 Uiso 1 1 calc R . .
O72 O 0.1949(8) 0.2273(8) 0.0438(8) 0.099(4) Uani 1 1 d U . .
H72 H 0.1495 0.1814 0.0353 0.148 Uiso 1 1 calc R . .
O73 O 0.0206(8) 0.0976(7) 0.9746(7) 0.089(3) Uani 1 1 d U . .
O74 O 0.6628(8) 0.3218(8) 0.1073(7) 0.088(3) Uani 1 1 d U . .
O75 O 0.9152(7) 0.7839(10) 0.1333(8) 0.101(4) Uani 1 1 d U . .
O76 O 0.4966(9) 0.3488(9) 0.0380(8) 0.112(4) Uani 1 1 d U . .
O77 O 0.0735(12) 0.0268(10) 0.5648(12) 0.149(6) Uani 1 1 d U . .
O78 O 0.8127(12) 0.8078(12) 0.2502(11) 0.143(5) Uani 1 1 d U . .
O79 O 0.8831(8) 0.8521(10) 0.5381(10) 0.125(5) Uani 1 1 d U . .
O80 O 0.5611(12) 0.0643(12) 0.2024(13) 0.159(7) Uani 1 1 d U . .
O81 O 0.008(2) 0.1632(17) 0.8521(16) 0.212(10) Uani 1 1 d U . .
O82 O 0.911(2) 0.9426(18) 0.4168(17) 0.123(9) Uani 0.50 1 d PU . .
O83 O 0.6379(17) 0.783(2) 0.1380(17) 0.114(8) Uani 0.50 1 d PU . .
O84 O 0.847(2) 0.5721(18) 0.0240(14) 0.113(8) Uani 0.50 1 d PU . .
O85 O 0.7518(14) 0.3413(16) 0.607(2) 0.124(11) Uani 0.50 1 d PU . .
O86 O 0.9149(17) 0.011(2) 0.7098(16) 0.127(10) Uani 0.50 1 d PU . .
O87 O 0.643(2) 0.093(2) 0.370(2) 0.139(11) Uani 0.50 1 d PU . .
O88 O 0.5787(17) 0.1594(17) 0.545(3) 0.154(15) Uani 0.50 1 d PU . .
O89 O 0.603(3) 0.200(3) 0.658(4) 0.20(2) Uani 0.50 1 d PU . .
O90 O 0.7292(18) 0.289(2) 0.487(2) 0.132(10) Uani 0.50 1 d PU . .
O91 O 0.700(2) 0.991(3) 0.168(2) 0.160(13) Uani 0.50 1 d PU . .
O92 O 0.789(2) 0.112(3) 0.657(3) 0.21(2) Uani 0.50 1 d PU . .
O93 O 0.292(5) 0.595(5) 0.072(5) 0.20(4) Uani 0.25 1 d PU . .
O94 O 0.193(6) 0.537(4) 0.098(5) 0.18(3) Uani 0.25 1 d PU . .
O95 O 0.807(3) 0.073(5) 0.414(7) 0.22(3) Uani 0.25 1 d PU . .
O96 O 0.986(6) 0.338(4) 0.963(4) 0.18(3) Uani 0.25 1 d PU . .
O97 O 0.728(5) 0.320(3) 0.931(4) 0.15(2) Uani 0.25 1 d PU . .
O98 O 0.865(4) 0.061(4) 0.562(3) 0.112(15) Uani 0.25 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
C40 O1 C1 117.7(7) . . ?
C2 O2 H2 109.5 . . ?
C3 O3 H3 109.5 . . ?
C6 O4 H4 109.5 . . ?
C1 O5 C5 113.8(7) . . ?
C7 O6 C4 118.7(8) . . ?
C8 O7 H7 109.5 . . ?
C9 O8 H8 109.5 . . ?
C12 O9 H9 109.5 . . ?
C7 O10 C11 115.2(8) . . ?
C13 O11 C10 117.6(8) . . ?
C14 O12 H12 109.5 . . ?
C15 O13 H13 109.5 . . ?
C18 O14 H14 109.5 . . ?
C13 O15 C17 114.9(8) . . ?
C19 O16 C16 117.1(8) . . ?
C20 O17 H17 109.5 . . ?
C21 O18 H18 109.5 . . ?
C24 O19 H19 109.3 . . ?
C19 O20 C23 115.3(7) . . ?
C25 O21 C22 118.8(8) . . ?
C26 O22 H22 109.5 . . ?
C27 O23 H23 109.5 . . ?
C30 O24 H24 109.5 . . ?
C29 O25 C25 114.2(8) . . ?
C31 O26 C28 118.9(7) . . ?
C32 O27 H27 109.5 . . ?
C33 O28 H28 109.5 . . ?
C36 O29 H29 109.5 . . ?
C31 O30 C35 112.6(7) . . ?
C37 O31 C34 118.7(7) . . ?
C38 O32 H32 109.5 . . ?
C39 O33 H33 109.5 . . ?
C42 O34 H34 109.5 . . ?
C37 O35 C41 115.3(7) . . ?
C43 O36 C82 118.4(7) . . ?
C44 O37 H37 109.5 . . ?
C45 O38 H38 109.5 . . ?
C48 O39 H39 109.8 . . ?
C43 O40 C47 115.2(7) . . ?
C49 O41 C46 119.6(8) . . ?
C50 O42 H42 109.5 . . ?
C51 O43 H43 109.5 . . ?
C54 O44 H44 109.5 . . ?
C49 O45 C53 115.2(8) . . ?
C55 O46 C52 118.5(7) . . ?
C56 O47 H47 109.5 . . ?
C57 O48 H48 109.5 . . ?
C60 O49 H49 109.5 . . ?
C55 O50 C59 113.5(7) . . ?
C61 O51 C58 118.4(7) . . ?
C62 O52 H52 109.5 . . ?
C63 O53 H53 109.5 . . ?
C66 O54 H54 109.5 . . ?
C61 O55 C65 115.9(7) . . ?
C67 O56 C64 118.9(7) . . ?
C68 O57 H57 109.5 . . ?
C69 O58 H58 109.5 . . ?
C72 O59 H59 109.6 . . ?
C67 O60 C71 114.6(8) . . ?
C73 O61 C70 117.7(7) . . ?
C74 O62 H62 109.5 . . ?
C75 O63 H63 109.5 . . ?
C78 O64 H64 109.5 . . ?
C73 O65 C77 113.5(7) . . ?
C79 O66 C76 119.0(7) . . ?
C80 O67 H67 109.5 . . ?
C81 O68 H68 109.5 . . ?
C84 O69 H69 109.5 . . ?
C83 O70 C79 116.7(8) . . ?
O5 C1 O1 110.9(8) . . ?
O5 C1 C2 110.8(8) . . ?
O1 C1 C2 108.1(8) . . ?
O5 C1 H1 109.0 . . ?
O1 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
O2 C2 C1 111.1(9) . . ?
O2 C2 C3 112.0(9) . . ?
C1 C2 C3 109.8(9) . . ?
O2 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
C3 C2 H2A 107.9 . . ?
O3 C3 C4 110.6(8) . . ?
O3 C3 C2 109.1(9) . . ?
C4 C3 C2 109.3(8) . . ?
O3 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
O6 C4 C3 108.2(8) . . ?
O6 C4 C5 106.8(9) . . ?
C3 C4 C5 109.5(8) . . ?
O6 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C5 C4 H4A 110.7 . . ?
O5 C5 C6 105.1(10) . . ?
O5 C5 C4 109.8(9) . . ?
C6 C5 C4 110.9(10) . . ?
O5 C5 H5 110.3 . . ?
C6 C5 H5 110.3 . . ?
C4 C5 H5 110.3 . . ?
O4 C6 C5 112.7(14) . . ?
O4 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
O4 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O10 C7 O6 111.2(8) . . ?
O10 C7 C8 110.3(8) . . ?
O6 C7 C8 107.4(8) . . ?
O10 C7 H7A 109.3 . . ?
O6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
O7 C8 C9 111.1(9) . . ?
O7 C8 C7 110.7(8) . . ?
C9 C8 C7 109.8(8) . . ?
O7 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
O8 C9 C8 111.2(8) . . ?
O8 C9 C10 108.6(8) . . ?
C8 C9 C10 109.9(9) . . ?
O8 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
O11 C10 C9 107.7(8) . . ?
O11 C10 C11 109.4(8) . . ?
C9 C10 C11 110.7(8) . . ?
O11 C10 H10 109.7 . . ?
C9 C10 H10 109.7 . . ?
C11 C10 H10 109.7 . . ?
O10 C11 C12 105.6(8) . . ?
O10 C11 C10 111.6(8) . . ?
C12 C11 C10 112.8(8) . . ?
O10 C11 H11 108.9 . . ?
C12 C11 H11 108.9 . . ?
C10 C11 H11 108.9 . . ?
O9 C12 C11 109.4(8) . . ?
O9 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O9 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
O15 C13 O11 110.9(9) . . ?
O15 C13 C14 110.0(9) . . ?
O11 C13 C14 107.9(8) . . ?
O15 C13 H13A 109.3 . . ?
O11 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
O12 C14 C15 111.5(9) . . ?
O12 C14 C13 110.5(8) . . ?
C15 C14 C13 110.5(9) . . ?
O12 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
O13 C15 C16 110.9(8) . . ?
O13 C15 C14 109.0(8) . . ?
C16 C15 C14 108.8(9) . . ?
O13 C15 H15 109.4 . . ?
C16 C15 H15 109.4 . . ?
C14 C15 H15 109.4 . . ?
O16 C16 C15 107.3(8) . . ?
O16 C16 C17 108.9(9) . . ?
C15 C16 C17 109.9(9) . . ?
O16 C16 H16 110.2 . . ?
C15 C16 H16 110.2 . . ?
C17 C16 H16 110.2 . . ?
O15 C17 C18 108.4(11) . . ?
O15 C17 C16 108.5(10) . . ?
C18 C17 C16 113.6(10) . . ?
O15 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
O14 C18 C17 109.5(15) . . ?
O14 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
O14 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O20 C19 O16 110.4(8) . . ?
O20 C19 C20 108.9(8) . . ?
O16 C19 C20 108.5(8) . . ?
O20 C19 H19A 109.7 . . ?
O16 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
O17 C20 C19 109.4(8) . . ?
O17 C20 C21 110.7(8) . . ?
C19 C20 C21 111.5(9) . . ?
O17 C20 H20 108.4 . . ?
C19 C20 H20 108.4 . . ?
C21 C20 H20 108.4 . . ?
O18 C21 C22 109.4(8) . . ?
O18 C21 C20 112.1(8) . . ?
C22 C21 C20 109.2(8) . . ?
O18 C21 H21 108.7 . . ?
C22 C21 H21 108.7 . . ?
C20 C21 H21 108.7 . . ?
O21 C22 C21 107.9(8) . . ?
O21 C22 C23 109.9(8) . . ?
C21 C22 C23 112.0(8) . . ?
O21 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
O20 C23 C24 107.1(9) . . ?
O20 C23 C22 110.5(8) . . ?
C24 C23 C22 113.6(9) . . ?
O20 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
O19 C24 C23 109.0(12) . . ?
O19 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
O19 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O25 C25 O21 110.7(9) . . ?
O25 C25 C26 110.5(9) . . ?
O21 C25 C26 108.1(8) . . ?
O25 C25 H25 109.2 . . ?
O21 C25 H25 109.2 . . ?
C26 C25 H25 109.2 . . ?
O22 C26 C27 112.3(9) . . ?
O22 C26 C25 110.5(9) . . ?
C27 C26 C25 111.0(9) . . ?
O22 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C25 C26 H26 107.6 . . ?
O23 C27 C26 110.3(9) . . ?
O23 C27 C28 110.3(8) . . ?
C26 C27 C28 109.9(9) . . ?
O23 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
O26 C28 C27 110.0(8) . . ?
O26 C28 C29 109.5(9) . . ?
C27 C28 C29 108.9(8) . . ?
O26 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
O25 C29 C30 105.7(10) . . ?
O25 C29 C28 111.6(10) . . ?
C30 C29 C28 110.8(11) . . ?
O25 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
O24 C30 C29 110.8(15) . . ?
O24 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
O24 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
O26 C31 O30 111.8(8) . . ?
O26 C31 C32 109.6(8) . . ?
O30 C31 C32 111.2(7) . . ?
O26 C31 H31 108.0 . . ?
O30 C31 H31 108.0 . . ?
C32 C31 H31 108.0 . . ?
O27 C32 C33 111.9(8) . . ?
O27 C32 C31 110.2(8) . . ?
C33 C32 C31 107.9(8) . . ?
O27 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
O28 C33 C34 110.8(8) . . ?
O28 C33 C32 108.7(8) . . ?
C34 C33 C32 109.7(8) . . ?
O28 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
O31 C34 C33 108.8(8) . . ?
O31 C34 C35 108.1(8) . . ?
C33 C34 C35 111.1(8) . . ?
O31 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
O30 C35 C36 106.7(8) . . ?
O30 C35 C34 110.6(8) . . ?
C36 C35 C34 114.2(8) . . ?
O30 C35 H35 108.4 . . ?
C36 C35 H35 108.4 . . ?
C34 C35 H35 108.4 . . ?
O29 C36 C35 112.8(8) . . ?
O29 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
O29 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
O31 C37 O35 109.3(8) . . ?
O31 C37 C38 108.8(8) . . ?
O35 C37 C38 110.4(8) . . ?
O31 C37 H37A 109.5 . . ?
O35 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
O32 C38 C39 111.2(8) . . ?
O32 C38 C37 108.5(8) . . ?
C39 C38 C37 109.9(8) . . ?
O32 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
O33 C39 C38 110.9(8) . . ?
O33 C39 C40 110.0(8) . . ?
C38 C39 C40 110.3(8) . . ?
O33 C39 H39 108.5 . . ?
C38 C39 H39 108.5 . . ?
C40 C39 H39 108.5 . . ?
O1 C40 C39 109.1(7) . . ?
O1 C40 C41 110.0(8) . . ?
C39 C40 C41 109.8(8) . . ?
O1 C40 H40 109.3 . . ?
C39 C40 H40 109.3 . . ?
C41 C40 H40 109.3 . . ?
O35 C41 C42 105.5(8) . . ?
O35 C41 C40 110.4(8) . . ?
C42 C41 C40 112.7(9) . . ?
O35 C41 H41 109.4 . . ?
C42 C41 H41 109.4 . . ?
C40 C41 H41 109.4 . . ?
O34 C42 C41 112.1(11) . . ?
O34 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
O34 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O40 C43 O36 111.7(8) . . ?
O40 C43 C44 108.8(8) . . ?
O36 C43 C44 107.8(8) . . ?
O40 C43 H43A 109.5 . . ?
O36 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
O37 C44 C45 112.1(9) . . ?
O37 C44 C43 112.5(8) . . ?
C45 C44 C43 110.8(9) . . ?
O37 C44 H44A 107.0 . . ?
C45 C44 H44A 107.0 . . ?
C43 C44 H44A 107.0 . . ?
O38 C45 C46 109.4(9) . . ?
O38 C45 C44 111.3(9) . . ?
C46 C45 C44 109.2(9) . . ?
O38 C45 H45 109.0 . . ?
C46 C45 H45 109.0 . . ?
C44 C45 H45 109.0 . . ?
O41 C46 C47 108.7(8) . . ?
O41 C46 C45 107.9(8) . . ?
C47 C46 C45 112.3(9) . . ?
O41 C46 H46 109.3 . . ?
C47 C46 H46 109.3 . . ?
C45 C46 H46 109.3 . . ?
O40 C47 C46 112.2(8) . . ?
O40 C47 C48 106.5(8) . . ?
C46 C47 C48 112.4(9) . . ?
O40 C47 H47A 108.5 . . ?
C46 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
O39 C48 C47 111.5(11) . . ?
O39 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
O39 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
O45 C49 O41 110.5(9) . . ?
O45 C49 C50 110.8(8) . . ?
O41 C49 C50 107.4(8) . . ?
O45 C49 H49A 109.4 . . ?
O41 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
O42 C50 C49 111.5(8) . . ?
O42 C50 C51 111.8(8) . . ?
C49 C50 C51 108.9(8) . . ?
O42 C50 H50 108.2 . . ?
C49 C50 H50 108.2 . . ?
C51 C50 H50 108.2 . . ?
O43 C51 C52 109.4(8) . . ?
O43 C51 C50 109.7(8) . . ?
C52 C51 C50 108.7(8) . . ?
O43 C51 H51 109.7 . . ?
C52 C51 H51 109.7 . . ?
C50 C51 H51 109.7 . . ?
O46 C52 C51 107.8(8) . . ?
O46 C52 C53 109.0(8) . . ?
C51 C52 C53 111.7(8) . . ?
O46 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
O45 C53 C54 106.1(9) . . ?
O45 C53 C52 110.3(8) . . ?
C54 C53 C52 113.5(9) . . ?
O45 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
O44 C54 C53 111.6(9) . . ?
O44 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
O44 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
O46 C55 O50 111.3(9) . . ?
O46 C55 C56 109.6(8) . . ?
O50 C55 C56 110.9(8) . . ?
O46 C55 H55 108.3 . . ?
O50 C55 H55 108.3 . . ?
C56 C55 H55 108.3 . . ?
O47 C56 C57 113.3(8) . . ?
O47 C56 C55 110.7(8) . . ?
C57 C56 C55 109.9(9) . . ?
O47 C56 H56 107.6 . . ?
C57 C56 H56 107.6 . . ?
C55 C56 H56 107.6 . . ?
O48 C57 C58 109.1(8) . . ?
O48 C57 C56 109.9(9) . . ?
C58 C57 C56 109.8(8) . . ?
O48 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57A 109.4 . . ?
O51 C58 C57 108.9(8) . . ?
O51 C58 C59 109.9(8) . . ?
C57 C58 C59 109.6(8) . . ?
O51 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58A 109.5 . . ?
O50 C59 C60 106.5(8) . . ?
O50 C59 C58 109.5(8) . . ?
C60 C59 C58 110.9(9) . . ?
O50 C59 H59 109.9 . . ?
C60 C59 H59 109.9 . . ?
C58 C59 H59 109.9 . . ?
O49 C60 C59 112.5(10) . . ?
O49 C60 H60A 109.1 . . ?
C59 C60 H60A 109.1 . . ?
O49 C60 H60B 109.1 . . ?
C59 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
O55 C61 O51 112.1(8) . . ?
O55 C61 C62 111.8(8) . . ?
O51 C61 C62 106.8(7) . . ?
O55 C61 H61 108.7 . . ?
O51 C61 H61 108.7 . . ?
C62 C61 H61 108.7 . . ?
O52 C62 C63 112.2(8) . . ?
O52 C62 C61 111.4(8) . . ?
C63 C62 C61 108.8(8) . . ?
O52 C62 H62A 108.1 . . ?
C63 C62 H62A 108.1 . . ?
C61 C62 H62A 108.1 . . ?
O53 C63 C62 110.3(8) . . ?
O53 C63 C64 107.8(8) . . ?
C62 C63 C64 109.5(8) . . ?
O53 C63 H63A 109.7 . . ?
C62 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
O56 C64 C63 107.3(7) . . ?
O56 C64 C65 108.7(8) . . ?
C63 C64 C65 111.6(8) . . ?
O56 C64 H64A 109.7 . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64A 109.7 . . ?
O55 C65 C66 107.4(9) . . ?
O55 C65 C64 110.8(8) . . ?
C66 C65 C64 114.3(9) . . ?
O55 C65 H65 108.1 . . ?
C66 C65 H65 108.1 . . ?
C64 C65 H65 108.1 . . ?
O54 C66 C65 111.0(12) . . ?
O54 C66 H66A 109.4 . . ?
C65 C66 H66A 109.4 . . ?
O54 C66 H66B 109.4 . . ?
C65 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
O60 C67 O56 111.2(9) . . ?
O60 C67 C68 110.3(9) . . ?
O56 C67 C68 108.6(8) . . ?
O60 C67 H67A 108.9 . . ?
O56 C67 H67A 108.9 . . ?
C68 C67 H67A 108.9 . . ?
O57 C68 C69 111.0(9) . . ?
O57 C68 C67 111.5(8) . . ?
C69 C68 C67 109.5(9) . . ?
O57 C68 H68A 108.2 . . ?
C69 C68 H68A 108.2 . . ?
C67 C68 H68A 108.2 . . ?
O58 C69 C68 110.0(9) . . ?
O58 C69 C70 110.2(8) . . ?
C68 C69 C70 109.4(8) . . ?
O58 C69 H69A 109.1 . . ?
C68 C69 H69A 109.1 . . ?
C70 C69 H69A 109.1 . . ?
O61 C70 C71 109.2(8) . . ?
O61 C70 C69 107.4(7) . . ?
C71 C70 C69 110.5(8) . . ?
O61 C70 H70 109.9 . . ?
C71 C70 H70 109.9 . . ?
C69 C70 H70 109.9 . . ?
O60 C71 C70 110.3(9) . . ?
O60 C71 C72 105.4(9) . . ?
C70 C71 C72 112.3(9) . . ?
O60 C71 H71 109.6 . . ?
C70 C71 H71 109.6 . . ?
C72 C71 H71 109.6 . . ?
O59 C72 C71 109.9(12) . . ?
O59 C72 H72A 109.7 . . ?
C71 C72 H72A 109.7 . . ?
O59 C72 H72B 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
O61 C73 O65 110.5(8) . . ?
O61 C73 C74 109.1(8) . . ?
O65 C73 C74 109.5(8) . . ?
O61 C73 H73 109.2 . . ?
O65 C73 H73 109.2 . . ?
C74 C73 H73 109.2 . . ?
O62 C74 C75 112.2(8) . . ?
O62 C74 C73 110.1(8) . . ?
C75 C74 C73 108.6(8) . . ?
O62 C74 H74 108.6 . . ?
C75 C74 H74 108.6 . . ?
C73 C74 H74 108.6 . . ?
O63 C75 C74 108.7(8) . . ?
O63 C75 C76 110.3(8) . . ?
C74 C75 C76 108.6(8) . . ?
O63 C75 H75 109.7 . . ?
C74 C75 H75 109.7 . . ?
C76 C75 H75 109.7 . . ?
O66 C76 C77 108.3(8) . . ?
O66 C76 C75 108.6(8) . . ?
C77 C76 C75 112.4(8) . . ?
O66 C76 H76 109.2 . . ?
C77 C76 H76 109.2 . . ?
C75 C76 H76 109.2 . . ?
O65 C77 C78 106.1(8) . . ?
O65 C77 C76 110.5(8) . . ?
C78 C77 C76 113.5(9) . . ?
O65 C77 H77 108.9 . . ?
C78 C77 H77 108.9 . . ?
C76 C77 H77 108.9 . . ?
O64 C78 C77 112.1(9) . . ?
O64 C78 H78A 109.2 . . ?
C77 C78 H78A 109.2 . . ?
O64 C78 H78B 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
O66 C79 O70 111.4(9) . . ?
O66 C79 C80 109.4(9) . . ?
O70 C79 C80 109.6(8) . . ?
O66 C79 H79 108.8 . . ?
O70 C79 H79 108.8 . . ?
C80 C79 H79 108.8 . . ?
O67 C80 C79 111.2(9) . . ?
O67 C80 C81 110.7(9) . . ?
C79 C80 C81 110.4(9) . . ?
O67 C80 H80 108.1 . . ?
C79 C80 H80 108.1 . . ?
C81 C80 H80 108.1 . . ?
O68 C81 C82 109.6(8) . . ?
O68 C81 C80 111.6(8) . . ?
C82 C81 C80 108.2(9) . . ?
O68 C81 H81 109.2 . . ?
C82 C81 H81 109.2 . . ?
C80 C81 H81 109.2 . . ?
O36 C82 C81 108.6(8) . . ?
O36 C82 C83 109.0(8) . . ?
C81 C82 C83 109.5(8) . . ?
O36 C82 H82 109.9 . . ?
C81 C82 H82 109.9 . . ?
C83 C82 H82 109.9 . . ?
O70 C83 C84 104.1(11) . . ?
O70 C83 C82 109.9(9) . . ?
C84 C83 C82 111.1(10) . . ?
O70 C83 H83 110.5 . . ?
C84 C83 H83 110.5 . . ?
C82 C83 H83 110.5 . . ?
O69 C84 C83 111.9(14) . . ?
O69 C84 H84A 109.2 . . ?
C83 C84 H84A 109.2 . . ?
O69 C84 H84B 109.2 . . ?
C83 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 O71 117.3(7) . . ?
C106 C101 O71 122.1(7) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 N1 100.0(5) . . ?
C103 C104 N1 140.0(5) . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 H111 120.0 . . ?
C116 C111 H111 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 N2 140.1(5) . . ?
C113 C114 N2 99.9(5) . . ?
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 . . ?
O72 C121 C122 119.0(6) . . ?
O72 C121 C126 120.7(6) . . ?
C122 C121 C126 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 N3 112.5(5) . . ?
C125 C124 N3 127.5(5) . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C121 C126 C125 120.0 . . ?
C121 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 H131 120.0 . . ?
C136 C131 H131 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 N4 126.0(4) . . ?
C135 C134 N4 114.0(4) . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
N2 N1 C104 116.5(9) . . ?
N1 N2 C114 123.7(10) . . ?
N4 N3 C124 115.8(8) . . ?
N3 N4 C134 109.6(8) . . ?
C101 O71 H71A 109.5 . . ?
C121 O72 H72 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
O1 C40 1.408(11) . ?
O1 C1 1.424(12) . ?
O2 C2 1.406(14) . ?
O2 H2 0.8200 . ?
O3 C3 1.427(12) . ?
O3 H3 0.8200 . ?
O4 C6 1.39(2) . ?
O4 H4 0.8200 . ?
O5 C1 1.411(13) . ?
O5 C5 1.433(13) . ?
O6 C7 1.420(12) . ?
O6 C4 1.435(12) . ?
O7 C8 1.414(12) . ?
O7 H7 0.8200 . ?
O8 C9 1.416(12) . ?
O8 H8 0.8200 . ?
O9 C12 1.398(13) . ?
O9 H9 0.8200 . ?
O10 C7 1.407(12) . ?
O10 C11 1.437(13) . ?
O11 C13 1.424(12) . ?
O11 C10 1.433(13) . ?
O12 C14 1.429(13) . ?
O12 H12 0.8200 . ?
O13 C15 1.432(13) . ?
O13 H13 0.8200 . ?
O14 C18 1.41(2) . ?
O14 H14 0.8200 . ?
O15 C13 1.410(13) . ?
O15 C17 1.440(15) . ?
O16 C19 1.425(12) . ?
O16 C16 1.448(13) . ?
O17 C20 1.444(12) . ?
O17 H17 0.8200 . ?
O18 C21 1.412(13) . ?
O18 H18 0.8200 . ?
O19 C24 1.448(11) . ?
O19 H19 0.8200 . ?
O19' H19' 0.8200 . ?
O20 C19 1.416(12) . ?
O20 C23 1.435(13) . ?
O21 C25 1.420(13) . ?
O21 C22 1.426(12) . ?
O22 C26 1.428(13) . ?
O22 H22 0.8200 . ?
O23 C27 1.431(13) . ?
O23 H23 0.8200 . ?
O24 C30 1.44(3) . ?
O24 H24 0.8200 . ?
O25 C29 1.398(14) . ?
O25 C25 1.411(13) . ?
O26 C31 1.401(11) . ?
O26 C28 1.420(12) . ?
O27 C32 1.414(12) . ?
O27 H27 0.8200 . ?
O28 C33 1.437(12) . ?
O28 H28 0.8200 . ?
O29 C36 1.444(13) . ?
O29 H29 0.8200 . ?
O30 C31 1.413(12) . ?
O30 C35 1.457(12) . ?
O31 C37 1.416(12) . ?
O31 C34 1.420(11) . ?
O32 C38 1.431(13) . ?
O32 H32 0.8200 . ?
O33 C39 1.420(11) . ?
O33 H33 0.8200 . ?
O34 C42 1.398(18) . ?
O34 H34 0.8200 . ?
O35 C37 1.418(13) . ?
O35 C41 1.431(12) . ?
O36 C43 1.426(12) . ?
O36 C82 1.450(12) . ?
O37 C44 1.435(12) . ?
O37 H37 0.8200 . ?
O38 C45 1.419(13) . ?
O38 H38 0.8200 . ?
O39 C48 1.430(10) . ?
O39 H39 0.8200 . ?
O39' H39' 0.8200 . ?
O40 C43 1.392(12) . ?
O40 C47 1.451(11) . ?
O41 C49 1.426(12) . ?
O41 C46 1.436(12) . ?
O42 C50 1.422(12) . ?
O42 H42 0.8200 . ?
O43 C51 1.424(12) . ?
O43 H43 0.8200 . ?
O44 C54 1.419(15) . ?
O44 H44 0.8200 . ?
O45 C49 1.411(13) . ?
O45 C53 1.448(12) . ?
O46 C55 1.395(12) . ?
O46 C52 1.432(12) . ?
O47 C56 1.426(13) . ?
O47 H47 0.8200 . ?
O48 C57 1.453(12) . ?
O48 H48 0.8200 . ?
O49 C60 1.406(17) . ?
O49 H49 0.8200 . ?
O50 C55 1.419(13) . ?
O50 C59 1.448(13) . ?
O51 C61 1.407(11) . ?
O51 C58 1.434(11) . ?
O52 C62 1.411(12) . ?
O52 H52 0.8200 . ?
O53 C63 1.443(12) . ?
O53 H53 0.8200 . ?
O54 C66 1.463(19) . ?
O54 H54 0.8200 . ?
O55 C61 1.378(12) . ?
O55 C65 1.450(13) . ?
O56 C67 1.413(13) . ?
O56 C64 1.437(11) . ?
O57 C68 1.419(13) . ?
O57 H57 0.8200 . ?
O58 C69 1.436(12) . ?
O58 H58 0.8200 . ?
O59 C72 1.450(10) . ?
O59 H59 0.8200 . ?
O59' H59' 0.8200 . ?
O60 C67 1.386(13) . ?
O60 C71 1.444(13) . ?
O61 C73 1.414(11) . ?
O61 C70 1.431(12) . ?
O62 C74 1.414(12) . ?
O62 H62 0.8200 . ?
O63 C75 1.426(12) . ?
O63 H63 0.8200 . ?
O64 C78 1.432(15) . ?
O64 H64 0.8200 . ?
O65 C73 1.440(12) . ?
O65 C77 1.467(12) . ?
O66 C79 1.399(13) . ?
O66 C76 1.432(12) . ?
O67 C80 1.417(13) . ?
O67 H67 0.8200 . ?
O68 C81 1.417(12) . ?
O68 H68 0.8200 . ?
O69 C84 1.49(2) . ?
O69 H69 0.8200 . ?
O70 C83 1.406(15) . ?
O70 C79 1.406(14) . ?
C1 C2 1.504(15) . ?
C1 H1 0.9800 . ?
C2 C3 1.542(15) . ?
C2 H2A 0.9800 . ?
C3 C4 1.489(15) . ?
C3 H3A 0.9800 . ?
C4 C5 1.549(15) . ?
C4 H4A 0.9800 . ?
C5 C6 1.520(17) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.527(14) . ?
C7 H7A 0.9800 . ?
C8 C9 1.497(15) . ?
C8 H8A 0.9800 . ?
C9 C10 1.517(14) . ?
C9 H9A 0.9800 . ?
C10 C11 1.540(14) . ?
C10 H10 0.9800 . ?
C11 C12 1.534(15) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.526(15) . ?
C13 H13A 0.9800 . ?
C14 C15 1.512(15) . ?
C14 H14A 0.9800 . ?
C15 C16 1.506(14) . ?
C15 H15 0.9800 . ?
C16 C17 1.530(15) . ?
C16 H16 0.9800 . ?
C17 C18 1.506(18) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.492(15) . ?
C19 H19A 0.9800 . ?
C20 C21 1.517(15) . ?
C20 H20 0.9800 . ?
C21 C22 1.495(14) . ?
C21 H21 0.9800 . ?
C22 C23 1.543(15) . ?
C22 H22A 0.9800 . ?
C23 C24 1.501(16) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.511(17) . ?
C25 H25 0.9800 . ?
C26 C27 1.482(15) . ?
C26 H26 0.9800 . ?
C27 C28 1.517(14) . ?
C27 H27A 0.9800 . ?
C28 C29 1.552(17) . ?
C28 H28A 0.9800 . ?
C29 C30 1.531(18) . ?
C29 H29A 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.513(14) . ?
C31 H31 0.9800 . ?
C32 C33 1.508(14) . ?
C32 H32A 0.9800 . ?
C33 C34 1.502(14) . ?
C33 H33A 0.9800 . ?
C34 C35 1.535(14) . ?
C34 H34A 0.9800 . ?
C35 C36 1.515(15) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.533(14) . ?
C37 H37A 0.9800 . ?
C38 C39 1.496(14) . ?
C38 H38A 0.9800 . ?
C39 C40 1.513(14) . ?
C39 H39 0.9800 . ?
C40 C41 1.540(14) . ?
C40 H40 0.9800 . ?
C41 C42 1.509(16) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.525(15) . ?
C43 H43A 0.9800 . ?
C44 C45 1.509(15) . ?
C44 H44A 0.9800 . ?
C45 C46 1.509(14) . ?
C45 H45 0.9800 . ?
C46 C47 1.489(15) . ?
C46 H46 0.9800 . ?
C47 C48 1.508(16) . ?
C47 H47A 0.9800 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.520(15) . ?
C49 H49A 0.9800 . ?
C50 C51 1.532(14) . ?
C50 H50 0.9800 . ?
C51 C52 1.512(14) . ?
C51 H51 0.9800 . ?
C52 C53 1.533(15) . ?
C52 H52A 0.9800 . ?
C53 C54 1.514(15) . ?
C53 H53A 0.9800 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.514(14) . ?
C55 H55 0.9800 . ?
C56 C57 1.507(15) . ?
C56 H56 0.9800 . ?
C57 C58 1.497(14) . ?
C57 H57A 0.9800 . ?
C58 C59 1.536(14) . ?
C58 H58A 0.9800 . ?
C59 C60 1.516(15) . ?
C59 H59 0.9800 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.522(14) . ?
C61 H61 0.9800 . ?
C62 C63 1.514(13) . ?
C62 H62A 0.9800 . ?
C63 C64 1.517(14) . ?
C63 H63A 0.9800 . ?
C64 C65 1.531(15) . ?
C64 H64A 0.9800 . ?
C65 C66 1.486(16) . ?
C65 H65 0.9800 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.530(16) . ?
C67 H67A 0.9800 . ?
C68 C69 1.502(14) . ?
C68 H68A 0.9800 . ?
C69 C70 1.523(14) . ?
C69 H69A 0.9800 . ?
C70 C71 1.502(15) . ?
C70 H70 0.9800 . ?
C71 C72 1.537(17) . ?
C71 H71 0.9800 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.528(14) . ?
C73 H73 0.9800 . ?
C74 C75 1.513(14) . ?
C74 H74 0.9800 . ?
C75 C76 1.519(14) . ?
C75 H75 0.9800 . ?
C76 C77 1.513(14) . ?
C76 H76 0.9800 . ?
C77 C78 1.499(15) . ?
C77 H77 0.9800 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.519(16) . ?
C79 H79 0.9800 . ?
C80 C81 1.520(15) . ?
C80 H80 0.9800 . ?
C81 C82 1.497(14) . ?
C81 H81 0.9800 . ?
C82 C83 1.557(15) . ?
C82 H82 0.9800 . ?
C83 C84 1.521(18) . ?
C83 H83 0.9800 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 O71 1.427(12) . ?
C102 C103 1.3900 . ?
C102 H102 0.9300 . ?
C103 C104 1.3900 . ?
C103 H103 0.9300 . ?
C104 C105 1.3900 . ?
C104 N1 1.427(7) . ?
C105 C106 1.3900 . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C111 C112 1.3898 . ?
C111 C116 1.3902 . ?
C111 H111 0.9300 . ?
C112 C113 1.3900 . ?
C112 H112 0.9300 . ?
C113 C114 1.3900 . ?
C113 H113 0.9300 . ?
C114 C115 1.3899 . ?
C114 N2 1.430(7) . ?
C115 C116 1.3901 . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 O72 1.352(11) . ?
C121 C122 1.3900 . ?
C121 C126 1.3901 . ?
C122 C123 1.3900 . ?
C122 H122 0.9300 . ?
C123 C124 1.3897 . ?
C123 H123 0.9300 . ?
C124 C125 1.3898 . ?
C124 N3 1.462(7) . ?
C125 C126 1.3902 . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C131 C132 1.3896 . ?
C131 C136 1.3903 . ?
C131 H131 0.9300 . ?
C132 C133 1.3899 . ?
C132 H132 0.9300 . ?
C133 C134 1.3900 . ?
C133 H133 0.9300 . ?
C134 C135 1.3902 . ?
C134 N4 1.477(7) . ?
C135 C136 1.3899 . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
N1 N2 1.069(6) . ?
N3 N4 1.127(6) . ?
O71 H71A 0.8200 . ?
O72 H72 0.8200 . ?
O93 O94 1.80(13) . ?
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
C5 O5 C1 O1 60.4(10) . . . . ?
C5 O5 C1 C2 -59.6(11) . . . . ?
C40 O1 C1 O5 111.4(9) . . . . ?
C40 O1 C1 C2 -127.1(9) . . . . ?
O5 C1 C2 O2 -178.8(8) . . . . ?
O1 C1 C2 O2 59.5(11) . . . . ?
O5 C1 C2 C3 56.7(11) . . . . ?
O1 C1 C2 C3 -65.0(11) . . . . ?
O2 C2 C3 O3 58.7(11) . . . . ?
C1 C2 C3 O3 -177.4(8) . . . . ?
O2 C2 C3 C4 179.7(9) . . . . ?
C1 C2 C3 C4 -56.4(11) . . . . ?
C7 O6 C4 C3 125.1(9) . . . . ?
C7 O6 C4 C5 -117.0(9) . . . . ?
O3 C3 C4 O6 -67.7(11) . . . . ?
C2 C3 C4 O6 172.1(8) . . . . ?
O3 C3 C4 C5 176.2(9) . . . . ?
C2 C3 C4 C5 56.0(11) . . . . ?
C1 O5 C5 C6 178.4(11) . . . . ?
C1 O5 C5 C4 58.9(11) . . . . ?
O6 C4 C5 O5 -173.8(8) . . . . ?
C3 C4 C5 O5 -56.9(11) . . . . ?
O6 C4 C5 C6 70.4(13) . . . . ?
C3 C4 C5 C6 -172.7(11) . . . . ?
O5 C5 C6 O4 -62.9(13) . . . . ?
C4 C5 C6 O4 55.7(14) . . . . ?
C11 O10 C7 O6 61.3(10) . . . . ?
C11 O10 C7 C8 -57.7(10) . . . . ?
C4 O6 C7 O10 112.9(9) . . . . ?
C4 O6 C7 C8 -126.4(9) . . . . ?
O10 C7 C8 O7 -178.2(8) . . . . ?
O6 C7 C8 O7 60.5(10) . . . . ?
O10 C7 C8 C9 58.7(11) . . . . ?
O6 C7 C8 C9 -62.6(10) . . . . ?
O7 C8 C9 O8 59.6(10) . . . . ?
C7 C8 C9 O8 -177.6(8) . . . . ?
O7 C8 C9 C10 179.8(8) . . . . ?
C7 C8 C9 C10 -57.4(10) . . . . ?
C13 O11 C10 C9 132.1(8) . . . . ?
C13 O11 C10 C11 -107.5(9) . . . . ?
O8 C9 C10 O11 -65.1(10) . . . . ?
C8 C9 C10 O11 173.0(8) . . . . ?
O8 C9 C10 C11 175.3(8) . . . . ?
C8 C9 C10 C11 53.5(11) . . . . ?
C7 O10 C11 C12 176.7(8) . . . . ?
C7 O10 C11 C10 53.8(11) . . . . ?
O11 C10 C11 O10 -168.9(8) . . . . ?
C9 C10 C11 O10 -50.4(11) . . . . ?
O11 C10 C11 C12 72.5(11) . . . . ?
C9 C10 C11 C12 -169.0(9) . . . . ?
O10 C11 C12 O9 -66.6(11) . . . . ?
C10 C11 C12 O9 55.5(12) . . . . ?
C17 O15 C13 O11 60.8(11) . . . . ?
C17 O15 C13 C14 -58.5(12) . . . . ?
C10 O11 C13 O15 115.2(9) . . . . ?
C10 O11 C13 C14 -124.3(9) . . . . ?
O15 C13 C14 O12 179.4(8) . . . . ?
O11 C13 C14 O12 58.3(11) . . . . ?
O15 C13 C14 C15 55.5(11) . . . . ?
O11 C13 C14 C15 -65.6(11) . . . . ?
O12 C14 C15 O13 59.5(11) . . . . ?
C13 C14 C15 O13 -177.2(8) . . . . ?
O12 C14 C15 C16 -179.5(8) . . . . ?
C13 C14 C15 C16 -56.2(11) . . . . ?
C19 O16 C16 C15 123.5(9) . . . . ?
C19 O16 C16 C17 -117.6(10) . . . . ?
O13 C15 C16 O16 -64.0(11) . . . . ?
C14 C15 C16 O16 176.1(8) . . . . ?
O13 C15 C16 C17 177.6(9) . . . . ?
C14 C15 C16 C17 57.8(12) . . . . ?
C13 O15 C17 C18 -176.6(12) . . . . ?
C13 O15 C17 C16 59.5(12) . . . . ?
O16 C16 C17 O15 -175.3(8) . . . . ?
C15 C16 C17 O15 -57.9(12) . . . . ?
O16 C16 C17 C18 64.1(15) . . . . ?
C15 C16 C17 C18 -178.6(13) . . . . ?
O15 C17 C18 O14 -65.7(15) . . . . ?
C16 C17 C18 O14 55.0(18) . . . . ?
C23 O20 C19 O16 59.2(11) . . . . ?
C23 O20 C19 C20 -59.7(11) . . . . ?
C16 O16 C19 O20 110.4(9) . . . . ?
C16 O16 C19 C20 -130.3(9) . . . . ?
O20 C19 C20 O17 -178.0(7) . . . . ?
O16 C19 C20 O17 61.8(10) . . . . ?
O20 C19 C20 C21 59.2(10) . . . . ?
O16 C19 C20 C21 -61.0(10) . . . . ?
O17 C20 C21 O18 60.3(11) . . . . ?
C19 C20 C21 O18 -177.7(8) . . . . ?
O17 C20 C21 C22 -178.4(8) . . . . ?
C19 C20 C21 C22 -56.3(11) . . . . ?
C25 O21 C22 C21 129.0(9) . . . . ?
C25 O21 C22 C23 -108.5(10) . . . . ?
O18 C21 C22 O21 -64.8(10) . . . . ?
C20 C21 C22 O21 172.2(8) . . . . ?
O18 C21 C22 C23 174.1(8) . . . . ?
C20 C21 C22 C23 51.1(11) . . . . ?
C19 O20 C23 C24 179.4(9) . . . . ?
C19 O20 C23 C22 55.1(11) . . . . ?
O21 C22 C23 O20 -170.1(8) . . . . ?
C21 C22 C23 O20 -50.1(11) . . . . ?
O21 C22 C23 C24 69.6(11) . . . . ?
C21 C22 C23 C24 -170.5(9) . . . . ?
O20 C23 C24 O19 -68.5(14) . . . . ?
C22 C23 C24 O19 53.8(16) . . . . ?
C29 O25 C25 O21 61.5(13) . . . . ?
C29 O25 C25 C26 -58.2(13) . . . . ?
C22 O21 C25 O25 114.9(10) . . . . ?
C22 O21 C25 C26 -124.0(9) . . . . ?
O25 C25 C26 O22 -177.8(8) . . . . ?
O21 C25 C26 O22 60.9(11) . . . . ?
O25 C25 C26 C27 57.0(11) . . . . ?
O21 C25 C26 C27 -64.3(11) . . . . ?
O22 C26 C27 O23 57.8(12) . . . . ?
C25 C26 C27 O23 -178.0(8) . . . . ?
O22 C26 C27 C28 179.7(9) . . . . ?
C25 C26 C27 C28 -56.2(11) . . . . ?
C31 O26 C28 C27 121.0(9) . . . . ?
C31 O26 C28 C29 -119.4(9) . . . . ?
O23 C27 C28 O26 -64.4(11) . . . . ?
C26 C27 C28 O26 173.7(9) . . . . ?
O23 C27 C28 C29 175.5(9) . . . . ?
C26 C27 C28 C29 53.7(12) . . . . ?
C25 O25 C29 C30 178.0(12) . . . . ?
C25 O25 C29 C28 57.4(13) . . . . ?
O26 C28 C29 O25 -174.3(8) . . . . ?
C27 C28 C29 O25 -53.9(12) . . . . ?
O26 C28 C29 C30 68.2(13) . . . . ?
C27 C28 C29 C30 -171.4(11) . . . . ?
O25 C29 C30 O24 -64.0(16) . . . . ?
C28 C29 C30 O24 57.0(16) . . . . ?
C28 O26 C31 O30 111.6(9) . . . . ?
C28 O26 C31 C32 -124.7(9) . . . . ?
C35 O30 C31 O26 61.9(10) . . . . ?
C35 O30 C31 C32 -60.9(10) . . . . ?
O26 C31 C32 O27 59.9(10) . . . . ?
O30 C31 C32 O27 -175.9(7) . . . . ?
O26 C31 C32 C33 -62.6(10) . . . . ?
O30 C31 C32 C33 61.6(9) . . . . ?
O27 C32 C33 O28 58.9(10) . . . . ?
C31 C32 C33 O28 -179.6(8) . . . . ?
O27 C32 C33 C34 -179.8(8) . . . . ?
C31 C32 C33 C34 -58.3(10) . . . . ?
C37 O31 C34 C33 130.2(9) . . . . ?
C37 O31 C34 C35 -109.0(9) . . . . ?
O28 C33 C34 O31 -66.0(10) . . . . ?
C32 C33 C34 O31 173.9(8) . . . . ?
O28 C33 C34 C35 175.0(8) . . . . ?
C32 C33 C34 C35 55.0(10) . . . . ?
C31 O30 C35 C36 179.9(8) . . . . ?
C31 O30 C35 C34 55.2(10) . . . . ?
O31 C34 C35 O30 -171.5(7) . . . . ?
C33 C34 C35 O30 -52.1(10) . . . . ?
O31 C34 C35 C36 68.2(10) . . . . ?
C33 C34 C35 C36 -172.4(8) . . . . ?
O30 C35 C36 O29 -68.8(10) . . . . ?
C34 C35 C36 O29 53.7(12) . . . . ?
C34 O31 C37 O35 117.9(8) . . . . ?
C34 O31 C37 C38 -121.6(9) . . . . ?
C41 O35 C37 O31 62.3(10) . . . . ?
C41 O35 C37 C38 -57.3(11) . . . . ?
O31 C37 C38 O32 58.0(10) . . . . ?
O35 C37 C38 O32 177.8(8) . . . . ?
O31 C37 C38 C39 -63.8(10) . . . . ?
O35 C37 C38 C39 56.1(10) . . . . ?
O32 C38 C39 O33 61.0(10) . . . . ?
C37 C38 C39 O33 -178.9(8) . . . . ?
O32 C38 C39 C40 -176.8(8) . . . . ?
C37 C38 C39 C40 -56.7(10) . . . . ?
C1 O1 C40 C39 128.8(9) . . . . ?
C1 O1 C40 C41 -110.7(9) . . . . ?
O33 C39 C40 O1 -60.9(10) . . . . ?
C38 C39 C40 O1 176.4(8) . . . . ?
O33 C39 C40 C41 178.5(8) . . . . ?
C38 C39 C40 C41 55.8(10) . . . . ?
C37 O35 C41 C42 178.5(9) . . . . ?
C37 O35 C41 C40 56.5(11) . . . . ?
O1 C40 C41 O35 -174.0(7) . . . . ?
C39 C40 C41 O35 -54.0(10) . . . . ?
O1 C40 C41 C42 68.3(11) . . . . ?
C39 C40 C41 C42 -171.7(9) . . . . ?
O35 C41 C42 O34 -62.3(12) . . . . ?
C40 C41 C42 O34 58.3(12) . . . . ?
C47 O40 C43 O36 60.5(11) . . . . ?
C47 O40 C43 C44 -58.3(11) . . . . ?
C82 O36 C43 O40 117.4(9) . . . . ?
C82 O36 C43 C44 -123.2(8) . . . . ?
O40 C43 C44 O37 -174.5(8) . . . . ?
O36 C43 C44 O37 64.3(10) . . . . ?
O40 C43 C44 C45 59.2(11) . . . . ?
O36 C43 C44 C45 -62.1(10) . . . . ?
O37 C44 C45 O38 56.7(12) . . . . ?
C43 C44 C45 O38 -176.7(8) . . . . ?
O37 C44 C45 C46 177.6(9) . . . . ?
C43 C44 C45 C46 -55.8(12) . . . . ?
C49 O41 C46 C47 -110.8(10) . . . . ?
C49 O41 C46 C45 127.2(10) . . . . ?
O38 C45 C46 O41 -67.1(11) . . . . ?
C44 C45 C46 O41 170.9(9) . . . . ?
O38 C45 C46 C47 173.2(8) . . . . ?
C44 C45 C46 C47 51.1(12) . . . . ?
C43 O40 C47 C46 54.6(11) . . . . ?
C43 O40 C47 C48 177.9(9) . . . . ?
O41 C46 C47 O40 -168.6(8) . . . . ?
C45 C46 C47 O40 -49.3(11) . . . . ?
O41 C46 C47 C48 71.4(11) . . . . ?
C45 C46 C47 C48 -169.3(10) . . . . ?
O40 C47 C48 O39 58.9(14) . . . . ?
C46 C47 C48 O39 -177.9(10) . . . . ?
C53 O45 C49 O41 60.4(11) . . . . ?
C53 O45 C49 C50 -58.5(11) . . . . ?
C46 O41 C49 O45 115.6(9) . . . . ?
C46 O41 C49 C50 -123.5(9) . . . . ?
O45 C49 C50 O42 -177.3(8) . . . . ?
O41 C49 C50 O42 62.0(11) . . . . ?
O45 C49 C50 C51 59.0(11) . . . . ?
O41 C49 C50 C51 -61.8(10) . . . . ?
O42 C50 C51 O43 59.1(10) . . . . ?
C49 C50 C51 O43 -177.3(8) . . . . ?
O42 C50 C51 C52 178.7(8) . . . . ?
C49 C50 C51 C52 -57.7(10) . . . . ?
C55 O46 C52 C51 130.8(9) . . . . ?
C55 O46 C52 C53 -107.8(9) . . . . ?
O43 C51 C52 O46 -65.2(10) . . . . ?
C50 C51 C52 O46 175.0(8) . . . . ?
O43 C51 C52 C53 175.1(8) . . . . ?
C50 C51 C52 C53 55.3(10) . . . . ?
C49 O45 C53 C54 177.6(8) . . . . ?
C49 O45 C53 C52 54.3(11) . . . . ?
O46 C52 C53 O45 -171.2(7) . . . . ?
C51 C52 C53 O45 -52.2(11) . . . . ?
O46 C52 C53 C54 69.9(11) . . . . ?
C51 C52 C53 C54 -171.1(9) . . . . ?
O45 C53 C54 O44 -69.8(11) . . . . ?
C52 C53 C54 O44 51.5(12) . . . . ?
C52 O46 C55 O50 113.3(9) . . . . ?
C52 O46 C55 C56 -123.6(9) . . . . ?
C59 O50 C55 O46 63.8(11) . . . . ?
C59 O50 C55 C56 -58.4(11) . . . . ?
O46 C55 C56 O47 59.1(11) . . . . ?
O50 C55 C56 O47 -177.6(8) . . . . ?
O46 C55 C56 C57 -66.8(11) . . . . ?
O50 C55 C56 C57 56.5(11) . . . . ?
O47 C56 C57 O48 58.9(11) . . . . ?
C55 C56 C57 O48 -176.7(8) . . . . ?
O47 C56 C57 C58 178.9(8) . . . . ?
C55 C56 C57 C58 -56.7(11) . . . . ?
C61 O51 C58 C57 127.5(9) . . . . ?
C61 O51 C58 C59 -112.5(9) . . . . ?
O48 C57 C58 O51 -62.1(10) . . . . ?
C56 C57 C58 O51 177.4(8) . . . . ?
O48 C57 C58 C59 177.6(8) . . . . ?
C56 C57 C58 C59 57.1(11) . . . . ?
C55 O50 C59 C60 178.3(9) . . . . ?
C55 O50 C59 C58 58.3(11) . . . . ?
O51 C58 C59 O50 -176.5(8) . . . . ?
C57 C58 C59 O50 -56.8(11) . . . . ?
O51 C58 C59 C60 66.2(11) . . . . ?
C57 C58 C59 C60 -174.1(9) . . . . ?
O50 C59 C60 O49 -68.7(12) . . . . ?
C58 C59 C60 O49 50.5(13) . . . . ?
C65 O55 C61 O51 62.4(11) . . . . ?
C65 O55 C61 C62 -57.6(10) . . . . ?
C58 O51 C61 O55 108.9(9) . . . . ?
C58 O51 C61 C62 -128.3(8) . . . . ?
O55 C61 C62 O52 -177.3(7) . . . . ?
O51 C61 C62 O52 59.7(10) . . . . ?
O55 C61 C62 C63 58.5(10) . . . . ?
O51 C61 C62 C63 -64.5(10) . . . . ?
O52 C62 C63 O53 61.2(10) . . . . ?
C61 C62 C63 O53 -175.2(7) . . . . ?
O52 C62 C63 C64 179.7(8) . . . . ?
C61 C62 C63 C64 -56.6(10) . . . . ?
C67 O56 C64 C63 129.6(9) . . . . ?
C67 O56 C64 C65 -109.5(10) . . . . ?
O53 C63 C64 O56 -67.1(9) . . . . ?
C62 C63 C64 O56 172.8(7) . . . . ?
O53 C63 C64 C65 173.9(8) . . . . ?
C62 C63 C64 C65 53.9(10) . . . . ?
C61 O55 C65 C66 178.1(9) . . . . ?
C61 O55 C65 C64 52.6(11) . . . . ?
O56 C64 C65 O55 -167.9(7) . . . . ?
C63 C64 C65 O55 -49.7(11) . . . . ?
O56 C64 C65 C66 70.7(12) . . . . ?
C63 C64 C65 C66 -171.2(10) . . . . ?
O55 C65 C66 O54 -64.3(12) . . . . ?
C64 C65 C66 O54 59.0(14) . . . . ?
C71 O60 C67 O56 61.2(12) . . . . ?
C71 O60 C67 C68 -59.3(12) . . . . ?
C64 O56 C67 O60 113.8(9) . . . . ?
C64 O56 C67 C68 -124.7(9) . . . . ?
O60 C67 C68 O57 -179.0(8) . . . . ?
O56 C67 C68 O57 59.0(11) . . . . ?
O60 C67 C68 C69 57.8(11) . . . . ?
O56 C67 C68 C69 -64.3(10) . . . . ?
O57 C68 C69 O58 59.5(11) . . . . ?
C67 C68 C69 O58 -177.0(8) . . . . ?
O57 C68 C69 C70 -179.4(8) . . . . ?
C67 C68 C69 C70 -55.8(11) . . . . ?
C73 O61 C70 C71 -118.0(9) . . . . ?
C73 O61 C70 C69 122.1(9) . . . . ?
O58 C69 C70 O61 -64.8(10) . . . . ?
C68 C69 C70 O61 174.1(8) . . . . ?
O58 C69 C70 C71 176.2(9) . . . . ?
C68 C69 C70 C71 55.1(11) . . . . ?
C67 O60 C71 C70 57.9(12) . . . . ?
C67 O60 C71 C72 179.4(10) . . . . ?
O61 C70 C71 O60 -172.0(7) . . . . ?
C69 C70 C71 O60 -54.0(11) . . . . ?
O61 C70 C71 C72 70.7(13) . . . . ?
C69 C70 C71 C72 -171.3(11) . . . . ?
O60 C71 C72 O59 59.3(17) . . . . ?
C70 C71 C72 O59 179.5(13) . . . . ?
C70 O61 C73 O65 110.5(8) . . . . ?
C70 O61 C73 C74 -129.0(8) . . . . ?
C77 O65 C73 O61 60.2(10) . . . . ?
C77 O65 C73 C74 -60.1(10) . . . . ?
O61 C73 C74 O62 63.9(10) . . . . ?
O65 C73 C74 O62 -175.1(7) . . . . ?
O61 C73 C74 C75 -59.4(10) . . . . ?
O65 C73 C74 C75 61.7(10) . . . . ?
O62 C74 C75 O63 59.0(11) . . . . ?
C73 C74 C75 O63 -179.0(8) . . . . ?
O62 C74 C75 C76 179.1(8) . . . . ?
C73 C74 C75 C76 -59.0(10) . . . . ?
C79 O66 C76 C77 -112.0(10) . . . . ?
C79 O66 C76 C75 125.7(9) . . . . ?
O63 C75 C76 O66 -65.8(10) . . . . ?
C74 C75 C76 O66 175.2(8) . . . . ?
O63 C75 C76 C77 174.4(8) . . . . ?
C74 C75 C76 C77 55.4(10) . . . . ?
C73 O65 C77 C78 178.1(8) . . . . ?
C73 O65 C77 C76 54.8(10) . . . . ?
O66 C76 C77 O65 -171.9(7) . . . . ?
C75 C76 C77 O65 -52.0(10) . . . . ?
O66 C76 C77 C78 69.1(11) . . . . ?
C75 C76 C77 C78 -170.9(9) . . . . ?
O65 C77 C78 O64 -62.1(12) . . . . ?
C76 C77 C78 O64 59.4(12) . . . . ?
C76 O66 C79 O70 118.1(9) . . . . ?
C76 O66 C79 C80 -120.5(9) . . . . ?
C83 O70 C79 O66 64.3(12) . . . . ?
C83 O70 C79 C80 -56.9(12) . . . . ?
O66 C79 C80 O67 57.1(11) . . . . ?
O70 C79 C80 O67 179.6(9) . . . . ?
O66 C79 C80 C81 -66.2(11) . . . . ?
O70 C79 C80 C81 56.3(11) . . . . ?
O67 C80 C81 O68 57.2(11) . . . . ?
C79 C80 C81 O68 -179.1(8) . . . . ?
O67 C80 C81 C82 177.8(8) . . . . ?
C79 C80 C81 C82 -58.6(11) . . . . ?
C43 O36 C82 C81 125.8(9) . . . . ?
C43 O36 C82 C83 -115.0(9) . . . . ?
O68 C81 C82 O36 -62.0(10) . . . . ?
C80 C81 C82 O36 176.2(8) . . . . ?
O68 C81 C82 C83 179.1(9) . . . . ?
C80 C81 C82 C83 57.3(11) . . . . ?
C79 O70 C83 C84 175.5(10) . . . . ?
C79 O70 C83 C82 56.4(13) . . . . ?
O36 C82 C83 O70 -174.1(8) . . . . ?
C81 C82 C83 O70 -55.4(12) . . . . ?
O36 C82 C83 C84 71.2(14) . . . . ?
C81 C82 C83 C84 -170.1(11) . . . . ?
O70 C83 C84 O69 -56.9(14) . . . . ?
C82 C83 C84 O69 61.4(15) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
O71 C101 C102 C103 -171.1(9) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 N1 -179.94(14) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
N1 C104 C105 C106 179.96(9) . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
O71 C101 C106 C105 170.6(10) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C112 C113 C114 N2 179.88(9) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
N2 C114 C115 C116 -179.79(14) . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
O72 C121 C122 C123 173.1(8) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C122 C123 C124 N3 179.92(10) . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
N3 C124 C125 C126 -179.89(11) . . . . ?
O72 C121 C126 C125 -173.0(8) . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C132 C133 C134 N4 -179.98(11) . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
N4 C134 C135 C136 179.96(10) . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C105 C104 N1 N2 -177.1(3) . . . . ?
C103 C104 N1 N2 2.8(4) . . . . ?
C104 N1 N2 C114 164.8(2) . . . . ?
C115 C114 N2 N1 -8.5(4) . . . . ?
C113 C114 N2 N1 171.7(3) . . . . ?
C123 C124 N3 N4 -169.1(2) . . . . ?
C125 C124 N3 N4 10.8(3) . . . . ?
C124 N3 N4 C134 169.24(19) . . . . ?
C133 C134 N4 N3 0.2(3) . . . . ?
C135 C134 N4 N3 -179.82(19) . . . . ?
