#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205493.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_7205493
loop_
_publ_author_name
'Fowler, Drew A.'
'Tian, Jian'
'Barnes, Charles'
'Teat, Simon J.'
'Atwood, Jerry L.'
_publ_section_title
;
 Cocrystallization of C-butyl pyrogallol[4]arene and C-propan-3-ol
 pyrogallol[4]arene with gabapentin
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1446
_journal_paper_doi               10.1039/c0ce00661k
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C129 H200 N4 O37.5'
_chemical_formula_weight         2406.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                92.253(6)
_cell_angle_beta                 90.065(6)
_cell_angle_gamma                93.959(6)
_cell_formula_units_Z            2
_cell_length_a                   12.137(5)
_cell_length_b                   16.978(7)
_cell_length_c                   31.818(13)
_cell_measurement_reflns_used    4983
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      2.2
_cell_volume                     6536(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            49122
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.28
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for decay and absorption using the program SADABS
(Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
Göttingen, Germany).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1589
_refine_ls_number_reflns         15937
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1560P)²+10.1634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2484
_refine_ls_wR_factor_ref         0.2927
_reflns_number_gt                9427
_reflns_number_total             15937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00661K.TXT
_cod_data_source_block           C4GABA
_cod_original_formula_sum        'C129 H200 N4 O37.50'
_cod_database_code               7205493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O9 O 0.2413(3) 0.1559(3) 0.49282(14) 0.0470(12) Uani 1 1 d . . .
H9 H 0.3024 0.1368 0.4966 0.056 Uiso 1 1 calc R . .
O10 O 0.0368(3) 0.0902(3) 0.49073(14) 0.0473(12) Uani 1 1 d . . .
H10 H 0.0974 0.1170 0.4937 0.057 Uiso 1 1 calc R . .
O1 O -0.4227(3) 0.1411(3) 0.36030(14) 0.0453(11) Uani 1 1 d . . .
H1 H -0.3966 0.1237 0.3823 0.054 Uiso 1 1 calc R . .
O4 O -0.0373(3) 0.2528(3) 0.22003(13) 0.0487(12) Uani 1 1 d . B .
H4 H -0.0975 0.2731 0.2228 0.058 Uiso 1 1 d . . .
O12 O -0.3138(3) 0.0922(3) 0.42703(14) 0.0482(12) Uani 1 1 d . . .
H12 H -0.3076 0.0438 0.4300 0.058 Uiso 1 1 calc R . .
O11 O -0.1486(3) 0.0135(3) 0.45922(15) 0.0477(12) Uani 1 1 d . . .
H11 H -0.0916 -0.0041 0.4693 0.057 Uiso 1 1 calc R . .
O8 O 0.4102(3) 0.1454(3) 0.43019(13) 0.0451(11) Uani 1 1 d . . .
H8 H 0.4351 0.1432 0.4547 0.054 Uiso 1 1 calc R . .
O6 O 0.3083(3) 0.2385(3) 0.28646(14) 0.0508(12) Uani 1 1 d . B .
H6 H 0.3420 0.2479 0.3094 0.061 Uiso 1 1 calc R . .
O25 O -0.0726(4) -0.0229(3) 0.21013(14) 0.0501(12) Uani 1 1 d . . .
O32 O -0.4401(4) -0.1290(3) 0.48737(15) 0.0607(14) Uani 1 1 d . . .
O7 O 0.4126(3) 0.2425(3) 0.36499(14) 0.0494(12) Uani 1 1 d . B .
H7 H 0.4443 0.2005 0.3677 0.059 Uiso 1 1 calc R . .
O3 O -0.2584(4) 0.2398(3) 0.23702(14) 0.0554(13) Uani 1 1 d . . .
H3 H -0.3057 0.2043 0.2282 0.067 Uiso 1 1 d . . .
O2 O -0.3969(4) 0.1375(3) 0.27640(14) 0.0536(13) Uani 1 1 d . . .
H2 H -0.4361 0.1084 0.2920 0.064 Uiso 1 1 calc R . .
O5 O 0.1717(3) 0.1948(3) 0.22515(14) 0.0489(12) Uani 1 1 d . . .
H5 H 0.1172 0.1685 0.2141 0.059 Uiso 1 1 d . . .
O31 O -0.4134(4) -0.0558(3) 0.43217(15) 0.0553(13) Uani 1 1 d . . .
C16 C 0.2550(5) 0.3046(4) 0.39055(19) 0.0365(16) Uani 1 1 d . B .
C15 C 0.1726(5) 0.3071(4) 0.4210(2) 0.0397(16) Uani 1 1 d . . .
H15 H 0.1165 0.3428 0.4178 0.048 Uiso 1 1 calc R . .
C18 C 0.3312(5) 0.2010(4) 0.42969(19) 0.0371(16) Uani 1 1 d . B .
C25 C -0.1345(5) 0.0938(4) 0.45784(18) 0.0363(16) Uani 1 1 d . . .
C1 C -0.2103(5) 0.3026(4) 0.3475(2) 0.0408(17) Uani 1 1 d . . .
H25 H -0.1650 0.3398 0.3640 0.049 Uiso 1 1 calc R . .
C14 C 0.2610(5) 0.3574(4) 0.3532(2) 0.0392(16) Uani 1 1 d . . .
H14 H 0.3365 0.3540 0.3410 0.047 Uiso 1 1 calc R A 1
C6 C -0.1978(5) 0.3026(4) 0.3038(2) 0.0382(16) Uani 1 1 d . . .
C7 C -0.1176(5) 0.3610(4) 0.2829(2) 0.0399(16) Uani 1 1 d . . .
H26 H -0.1396 0.3600 0.2526 0.048 Uiso 1 1 calc R . .
C2 C -0.2841(5) 0.2521(4) 0.3683(2) 0.0390(16) Uani 1 1 d . . .
C19 C 0.2496(5) 0.2061(4) 0.4598(2) 0.0380(16) Uani 1 1 d . . .
C12 C 0.2087(5) 0.2721(4) 0.2880(2) 0.0394(16) Uani 1 1 d . . .
N1 N -0.1534(5) -0.1096(3) 0.27390(17) 0.0501(15) Uani 1 1 d . . .
H1A H -0.2105 -0.1470 0.2756 0.075 Uiso 1 1 calc R . .
H1B H -0.0892 -0.1310 0.2804 0.075 Uiso 1 1 calc R . .
H1C H -0.1494 -0.0918 0.2473 0.075 Uiso 1 1 calc R . .
C23 C -0.0270(5) 0.2173(4) 0.47129(18) 0.0374(16) Uani 1 1 d . . .
C4 C -0.3371(5) 0.1933(4) 0.3004(2) 0.0432(17) Uani 1 1 d . . .
C24 C -0.0402(5) 0.1360(4) 0.47336(19) 0.0367(16) Uani 1 1 d . . .
C13 C 0.1797(5) 0.3282(4) 0.3188(2) 0.0381(16) Uani 1 1 d . B .
N4 N -0.5696(4) -0.0044(3) 0.37885(16) 0.0504(15) Uani 1 1 d . . .
H4A H -0.5466 0.0009 0.3518 0.076 Uiso 1 1 calc R . .
H4B H -0.5102 0.0013 0.3965 0.076 Uiso 1 1 calc R . .
H4C H -0.6172 0.0332 0.3856 0.076 Uiso 1 1 calc R . .
C11 C 0.1354(5) 0.2478(4) 0.2552(2) 0.0396(16) Uani 1 1 d . B .
C26 C -0.2187(5) 0.1342(4) 0.44093(19) 0.0384(16) Uani 1 1 d . . .
C10 C 0.0327(5) 0.2779(4) 0.2530(2) 0.0392(16) Uani 1 1 d . . .
C8 C 0.0743(5) 0.3560(4) 0.3156(2) 0.0408(17) Uani 1 1 d . . .
H27 H 0.0526 0.3937 0.3363 0.049 Uiso 1 1 calc R B .
C20 C 0.1687(5) 0.2601(4) 0.4558(2) 0.0405(16) Uani 1 1 d . . .
C9 C 0.0005(5) 0.3315(4) 0.2840(2) 0.0400(16) Uani 1 1 d . B .
C124 C -0.4734(6) -0.0844(4) 0.4607(2) 0.0463(18) Uani 1 1 d . . .
C22 C -0.1130(5) 0.2560(4) 0.45277(19) 0.0395(16) Uani 1 1 d . . .
H22 H -0.1052 0.3118 0.4507 0.047 Uiso 1 1 calc R . .
C93 C 0.0324(5) -0.0077(4) 0.3078(2) 0.0446(17) Uani 1 1 d . . .
H93A H 0.0493 -0.0358 0.2810 0.054 Uiso 1 1 calc R . .
H93B H 0.0303 -0.0466 0.3302 0.054 Uiso 1 1 calc R . .
C27 C -0.2084(5) 0.2152(4) 0.43756(19) 0.0378(16) Uani 1 1 d . . .
C28 C -0.3000(5) 0.2577(4) 0.4159(2) 0.0418(17) Uani 1 1 d . . .
H28 H -0.3712 0.2271 0.4219 0.050 Uiso 1 1 calc R . .
C3 C -0.3465(5) 0.1974(4) 0.3436(2) 0.0377(16) Uani 1 1 d . . .
C17 C 0.3334(5) 0.2487(4) 0.3957(2) 0.0387(16) Uani 1 1 d . . .
C89 C -0.1019(6) 0.0773(4) 0.3439(2) 0.0499(18) Uani 1 1 d . . .
H89A H -0.1716 0.1033 0.3400 0.060 Uiso 1 1 calc R . .
H89B H -0.1119 0.0430 0.3683 0.060 Uiso 1 1 calc R . .
C5 C -0.2639(5) 0.2463(4) 0.2804(2) 0.0408(17) Uani 1 1 d . . .
C21 C 0.0762(5) 0.2639(4) 0.48822(19) 0.0402(16) Uani 1 1 d . . .
H21 H 0.1008 0.2352 0.5130 0.048 Uiso 1 1 calc R . .
C121 C -0.6700(5) -0.0995(4) 0.4277(2) 0.0467(18) Uani 1 1 d . . .
C92 C 0.1248(6) 0.0562(4) 0.3177(2) 0.0532(19) Uani 1 1 d . . .
H92A H 0.1953 0.0311 0.3212 0.064 Uiso 1 1 calc R . .
H92B H 0.1332 0.0917 0.2938 0.064 Uiso 1 1 calc R . .
C96 C -0.0908(6) 0.0773(4) 0.2658(2) 0.0507(19) Uani 1 1 d . . .
H96A H -0.1689 0.0900 0.2634 0.061 Uiso 1 1 calc R . .
H96B H -0.0470 0.1277 0.2722 0.061 Uiso 1 1 calc R . .
C90 C -0.0098(6) 0.1409(4) 0.3542(2) 0.0505(18) Uani 1 1 d . . .
H90A H -0.0060 0.1800 0.3319 0.061 Uiso 1 1 calc R . .
H90B H -0.0264 0.1688 0.3811 0.061 Uiso 1 1 calc R . .
C29 C -0.1257(6) 0.4452(4) 0.2995(2) 0.0528(19) Uani 1 1 d . . .
H29A H -0.0757 0.4803 0.2828 0.063 Uiso 1 1 calc R . .
H29B H -0.0987 0.4493 0.3289 0.063 Uiso 1 1 calc R . .
C33 C 0.2513(6) 0.4446(4) 0.3671(2) 0.0535(19) Uani 0.70 1 d P B 1
H33A H 0.1732 0.4537 0.3734 0.064 Uiso 0.70 1 calc PR B 1
H33B H 0.2952 0.4571 0.3930 0.064 Uiso 0.70 1 calc PR B 1
C37 C 0.0575(6) 0.3483(4) 0.5045(2) 0.0506(18) Uani 1 1 d . . .
H37A H 0.0454 0.3816 0.4803 0.061 Uiso 1 1 calc R . .
H37B H -0.0099 0.3473 0.5220 0.061 Uiso 1 1 calc R . .
C94 C -0.0816(5) 0.0248(4) 0.3042(2) 0.0415(17) Uani 1 1 d . . .
C41 C -0.3128(6) 0.3419(4) 0.4320(2) 0.055(2) Uani 1 1 d . . .
H41A H -0.3683 0.3649 0.4142 0.066 Uiso 1 1 calc R . .
H41B H -0.2416 0.3728 0.4282 0.066 Uiso 1 1 calc R . .
C97 C -0.0549(6) 0.0463(5) 0.2225(2) 0.057(2) Uani 1 1 d . . .
C123 C -0.5922(6) -0.0627(5) 0.4625(2) 0.057(2) Uani 1 1 d . . .
H12A H -0.5926 -0.0045 0.4616 0.068 Uiso 1 1 calc R . .
H12B H -0.6231 -0.0782 0.4900 0.068 Uiso 1 1 calc R . .
C122 C -0.6250(7) -0.0821(5) 0.3831(2) 0.066(2) Uani 1 1 d . . .
H12C H -0.5727 -0.1222 0.3750 0.079 Uiso 1 1 calc R . .
H12D H -0.6874 -0.0882 0.3629 0.079 Uiso 1 1 calc R . .
C91 C 0.1008(6) 0.1048(4) 0.3577(2) 0.0538(19) Uani 1 1 d . . .
H91A H 0.0999 0.0705 0.3821 0.065 Uiso 1 1 calc R . .
H91B H 0.1600 0.1474 0.3623 0.065 Uiso 1 1 calc R . .
O26 O -0.0179(9) 0.0981(5) 0.19926(18) 0.157(4) Uani 1 1 d U . .
C95 C -0.1718(5) -0.0423(4) 0.3041(2) 0.0501(18) Uani 1 1 d . . .
H95A H -0.1780 -0.0627 0.3327 0.060 Uiso 1 1 calc R . .
H95B H -0.2431 -0.0208 0.2972 0.060 Uiso 1 1 calc R . .
C30 C -0.2410(7) 0.4757(5) 0.2985(3) 0.075(2) Uani 1 1 d . . .
H30A H -0.2895 0.4438 0.3172 0.089 Uiso 1 1 calc R . .
H30B H -0.2365 0.5309 0.3100 0.089 Uiso 1 1 calc R . .
C42 C -0.3471(7) 0.3523(6) 0.4777(3) 0.081(3) Uani 1 1 d . . .
H42A H -0.2994 0.3217 0.4953 0.098 Uiso 1 1 calc R . .
H42B H -0.3342 0.4087 0.4866 0.098 Uiso 1 1 calc R . .
C116 C -0.6819(7) -0.1863(5) 0.4332(3) 0.075(2) Uani 1 1 d . . .
H11A H -0.6974 -0.1960 0.4632 0.090 Uiso 1 1 calc R . .
H11B H -0.6109 -0.2089 0.4261 0.090 Uiso 1 1 calc R . .
C118 C -0.8821(7) -0.1913(6) 0.4129(3) 0.077(3) Uani 1 1 d . . .
H11C H -0.9389 -0.2162 0.3933 0.092 Uiso 1 1 calc R . .
H11D H -0.9076 -0.2012 0.4419 0.092 Uiso 1 1 calc R . .
C120 C -0.7816(6) -0.0630(6) 0.4344(3) 0.076(3) Uani 1 1 d . . .
H12E H -0.8024 -0.0659 0.4644 0.091 Uiso 1 1 calc R . .
H12F H -0.7736 -0.0065 0.4275 0.091 Uiso 1 1 calc R . .
C119 C -0.8738(7) -0.1051(6) 0.4072(3) 0.086(3) Uani 1 1 d . . .
H11E H -0.9450 -0.0833 0.4147 0.103 Uiso 1 1 calc R . .
H11F H -0.8590 -0.0949 0.3772 0.103 Uiso 1 1 calc R . .
C38 C 0.1524(8) 0.3844(5) 0.5298(3) 0.089(3) Uani 1 1 d . . .
H38A H 0.2199 0.3839 0.5124 0.107 Uiso 1 1 calc R . .
H38B H 0.1635 0.3513 0.5542 0.107 Uiso 1 1 calc R . .
C117 C -0.7756(7) -0.2305(6) 0.4057(3) 0.086(3) Uani 1 1 d . . .
H11G H -0.7553 -0.2289 0.3756 0.104 Uiso 1 1 calc R . .
H11H H -0.7851 -0.2865 0.4133 0.104 Uiso 1 1 calc R . .
C39 C 0.1391(10) 0.4685(7) 0.5459(4) 0.132(4) Uani 1 1 d . . .
H39A H 0.2079 0.4881 0.5608 0.159 Uiso 1 1 calc R . .
H39B H 0.1310 0.5018 0.5214 0.159 Uiso 1 1 calc R . .
C34 C 0.2930(10) 0.4987(6) 0.3324(4) 0.068(3) Uani 0.70 1 d P B 1
H34A H 0.3734 0.4943 0.3288 0.081 Uiso 0.70 1 calc PR B 1
H34B H 0.2563 0.4809 0.3056 0.081 Uiso 0.70 1 calc PR B 1
C44 C -0.5019(17) 0.3557(12) 0.5305(6) 0.226(8) Uiso 1 1 d . . .
H44A H -0.4614 0.3307 0.5524 0.340 Uiso 1 1 calc R . .
H44B H -0.5808 0.3401 0.5326 0.340 Uiso 1 1 calc R . .
H44C H -0.4903 0.4133 0.5340 0.340 Uiso 1 1 calc R . .
C31 C -0.2918(8) 0.4738(7) 0.2572(3) 0.103(3) Uani 1 1 d . . .
H31A H -0.2958 0.4190 0.2452 0.124 Uiso 1 1 calc R . .
H31B H -0.2453 0.5072 0.2385 0.124 Uiso 1 1 calc R . .
C40 C 0.0451(10) 0.4800(7) 0.5746(4) 0.116(4) Uani 1 1 d . . .
H40A H -0.0240 0.4616 0.5603 0.174 Uiso 1 1 calc R . .
H40B H 0.0434 0.5362 0.5826 0.174 Uiso 1 1 calc R . .
H40C H 0.0538 0.4497 0.5998 0.174 Uiso 1 1 calc R . .
C32 C -0.4105(9) 0.5040(8) 0.2591(4) 0.133(5) Uani 1 1 d . . .
H32A H -0.4599 0.4661 0.2737 0.199 Uiso 1 1 calc R . .
H32B H -0.4379 0.5095 0.2305 0.199 Uiso 1 1 calc R . .
H32C H -0.4082 0.5554 0.2743 0.199 Uiso 1 1 calc R . .
C36 C 0.1501(12) 0.5987(8) 0.3378(5) 0.100(5) Uani 0.70 1 d P B 1
H36A H 0.1244 0.5835 0.3092 0.150 Uiso 0.70 1 calc PR B 1
H36B H 0.1413 0.6551 0.3434 0.150 Uiso 0.70 1 calc PR B 1
H36C H 0.1066 0.5677 0.3581 0.150 Uiso 0.70 1 calc PR B 1
C35 C 0.2716(10) 0.5827(7) 0.3420(4) 0.071(3) Uani 0.70 1 d P B 1
H35A H 0.3155 0.6165 0.3226 0.085 Uiso 0.70 1 calc PR B 1
H35B H 0.2966 0.5974 0.3710 0.085 Uiso 0.70 1 calc PR B 1
O19 O 0.0509(3) 0.8606(3) 0.14191(14) 0.0463(12) Uani 1 1 d . . .
H19 H 0.0801 0.8793 0.1202 0.056 Uiso 1 1 calc R . .
O15 O 0.7143(3) 0.8514(3) 0.01049(14) 0.0477(12) Uani 1 1 d . . .
H15A H 0.7794 0.8601 0.0021 0.057 Uiso 1 1 calc R . .
O22 O 0.4190(3) 0.7434(3) 0.28142(13) 0.0446(11) Uani 1 1 d . . .
H22A H 0.4594 0.7572 0.3023 0.053 Uiso 1 1 calc R . .
O21 O 0.2010(4) 0.7656(3) 0.26465(13) 0.0530(13) Uani 1 1 d . . .
H21A H 0.2648 0.7563 0.2725 0.064 Uiso 1 1 calc R . .
O16 O 0.5211(3) 0.9150(3) 0.01234(14) 0.0475(12) Uani 1 1 d . . .
H16 H 0.5801 0.8923 0.0140 0.057 Uiso 1 1 calc R . .
O23 O 0.6395(3) 0.8030(3) 0.27543(14) 0.0467(12) Uani 1 1 d . . .
H23 H 0.5933 0.8356 0.2826 0.056 Uiso 1 1 calc R . .
O14 O 0.8870(3) 0.8551(3) 0.07257(14) 0.0478(12) Uani 1 1 d . . .
H14A H 0.9049 0.8643 0.0477 0.057 Uiso 1 1 calc R . .
O27 O 0.4302(3) 1.0242(3) 0.29301(13) 0.0448(11) Uani 1 1 d . . .
O18 O 0.1676(3) 0.9096(3) 0.07499(14) 0.0475(12) Uani 1 1 d . . .
H18 H 0.1830 0.9583 0.0733 0.057 Uiso 1 1 calc R . .
O24 O 0.7664(3) 0.7584(3) 0.21320(14) 0.0500(12) Uani 1 1 d . . .
H24 H 0.7976 0.7479 0.1903 0.060 Uiso 1 1 calc R . .
O13 O 0.8696(3) 0.7536(3) 0.13565(13) 0.0472(12) Uani 1 1 d . . .
H13 H 0.9079 0.7966 0.1347 0.057 Uiso 1 1 calc R . .
O20 O 0.0820(4) 0.8662(3) 0.22552(14) 0.0521(13) Uani 1 1 d . . .
H20 H 0.0561 0.8993 0.2100 0.063 Uiso 1 1 calc R . .
O17 O 0.3478(4) 0.9902(3) 0.04319(15) 0.0538(13) Uani 1 1 d . . .
H17 H 0.4051 1.0086 0.0312 0.065 Uiso 1 1 calc R . .
C48 C 0.7961(5) 0.8008(4) 0.0726(2) 0.0372(16) Uani 1 1 d . . .
C46 C 0.6985(5) 0.6955(4) 0.10953(18) 0.0352(16) Uani 1 1 d . . .
N2 N 0.3654(4) 1.1071(3) 0.22818(17) 0.0487(15) Uani 1 1 d . . .
H2A H 0.3142 1.1435 0.2263 0.073 Uiso 1 1 calc R . .
H2B H 0.4335 1.1300 0.2224 0.073 Uiso 1 1 calc R . .
H2C H 0.3654 1.0887 0.2547 0.073 Uiso 1 1 calc R . .
C45 C 0.6154(5) 0.6950(4) 0.07887(19) 0.0373(16) Uani 1 1 d . . .
H45 H 0.5522 0.6593 0.0813 0.045 Uiso 1 1 calc R . .
C70 C 0.6594(5) 0.7255(4) 0.2121(2) 0.0393(16) Uani 1 1 d . . .
O28 O 0.5252(5) 0.9214(3) 0.29852(15) 0.0741(16) Uani 1 1 d . . .
C64 C 0.2459(5) 0.7007(4) 0.1974(2) 0.0396(16) Uani 1 1 d . . .
C57 C 0.2509(5) 0.7872(4) 0.06390(18) 0.0367(16) Uani 1 1 d . . .
C71 C 0.6165(5) 0.6708(4) 0.18112(19) 0.0368(16) Uani 1 1 d . . .
C54 C 0.4359(5) 0.8686(4) 0.02927(18) 0.0361(16) Uani 1 1 d . . .
C55 C 0.3491(5) 0.9091(4) 0.04415(19) 0.0380(16) Uani 1 1 d . . .
C61 C 0.1187(5) 0.8054(4) 0.1583(2) 0.0385(16) Uani 1 1 d . . .
C68 C 0.4839(5) 0.7200(4) 0.2482(2) 0.0377(16) Uani 1 1 d . . .
C56 C 0.2558(5) 0.8688(4) 0.06077(19) 0.0403(17) Uani 1 1 d . . .
C65 C 0.3161(5) 0.6404(4) 0.2185(2) 0.0436(17) Uani 1 1 d . . .
H65 H 0.2954 0.6414 0.2489 0.052 Uiso 1 1 calc R . .
C66 C 0.5057(5) 0.6447(4) 0.1840(2) 0.0388(16) Uani 1 1 d . . .
H66 H 0.4747 0.6094 0.1626 0.047 Uiso 1 1 calc R . .
C62 C 0.1299(5) 0.8101(4) 0.2013(2) 0.0391(16) Uani 1 1 d . . .
C59 C 0.2339(5) 0.6990(4) 0.1539(2) 0.0401(17) Uani 1 1 d . . .
H59 H 0.2716 0.6614 0.1375 0.048 Uiso 1 1 calc R . .
C52 C 0.3399(5) 0.7484(4) 0.04836(19) 0.0394(16) Uani 1 1 d . . .
H52 H 0.3381 0.6927 0.0503 0.047 Uiso 1 1 calc R . .
C50 C 0.6216(5) 0.7441(4) 0.04525(19) 0.0344(15) Uani 1 1 d . . .
C69 C 0.5932(5) 0.7500(4) 0.24519(19) 0.0382(16) Uani 1 1 d . . .
C47 C 0.7880(5) 0.7506(4) 0.10516(19) 0.0365(16) Uani 1 1 d . . .
C72 C 0.6910(5) 0.6403(4) 0.14632(19) 0.0370(16) Uani 1 1 d . . .
H72 H 0.7670 0.6416 0.1587 0.044 Uiso 1 1 calc R . .
C53 C 0.4318(5) 0.7867(4) 0.03009(18) 0.0355(16) Uani 1 1 d . . .
C101 C 0.6203(5) 0.9476(4) 0.1836(2) 0.0484(18) Uani 1 1 d . . .
H10A H 0.6240 0.9133 0.2079 0.058 Uiso 1 1 calc R . .
H10B H 0.6945 0.9742 0.1797 0.058 Uiso 1 1 calc R . .
C60 C 0.1693(5) 0.7499(4) 0.13339(19) 0.0380(16) Uani 1 1 d . . .
C106 C 0.4550(6) 0.9585(5) 0.2787(2) 0.0454(18) Uani 1 1 d . . .
C103 C 0.4197(5) 0.9747(4) 0.19792(19) 0.0393(16) Uani 1 1 d . . .
C49 C 0.7124(5) 0.7976(4) 0.0423(2) 0.0397(16) Uani 1 1 d . . .
C51 C 0.5286(5) 0.7428(4) 0.01242(19) 0.0363(16) Uani 1 1 d . . .
H51 H 0.5588 0.7741 -0.0115 0.044 Uiso 1 1 calc R . .
C85 C 0.6612(6) 0.5547(4) 0.1323(2) 0.0535(19) Uani 1 1 d . . .
H85A H 0.5869 0.5516 0.1191 0.064 Uiso 1 1 calc R . .
H85B H 0.6561 0.5225 0.1575 0.064 Uiso 1 1 calc R . .
C102 C 0.5386(5) 1.0091(4) 0.1929(2) 0.0426(17) Uani 1 1 d . . .
H10C H 0.5410 1.0466 0.1698 0.051 Uiso 1 1 calc R . .
H10D H 0.5616 1.0393 0.2190 0.051 Uiso 1 1 calc R . .
C67 C 0.4380(5) 0.6680(4) 0.2168(2) 0.0377(16) Uani 1 1 d . . .
C63 C 0.1942(5) 0.7578(4) 0.2212(2) 0.0415(17) Uani 1 1 d . . .
C73 C 0.4950(5) 0.6598(4) -0.0061(2) 0.0421(17) Uani 1 1 d . . .
H73A H 0.4668 0.6261 0.0168 0.051 Uiso 1 1 calc R . .
H73B H 0.4344 0.6632 -0.0266 0.051 Uiso 1 1 calc R . .
C58 C 0.1532(5) 0.7440(4) 0.08576(18) 0.0380(16) Uani 1 1 d . . .
H58 H 0.0871 0.7737 0.0797 0.046 Uiso 1 1 calc R . .
C98 C 0.3893(6) 0.9207(4) 0.1586(2) 0.0470(18) Uani 1 1 d . . .
H98A H 0.3158 0.8933 0.1631 0.056 Uiso 1 1 calc R . .
H98B H 0.3831 0.9543 0.1341 0.056 Uiso 1 1 calc R . .
C99 C 0.4714(6) 0.8589(4) 0.1481(2) 0.0536(19) Uani 1 1 d . . .
H99A H 0.4697 0.8199 0.1704 0.064 Uiso 1 1 calc R . .
H99B H 0.4494 0.8304 0.1213 0.064 Uiso 1 1 calc R . .
C104 C 0.3379(6) 1.0397(4) 0.1972(2) 0.0495(18) Uani 1 1 d . . .
H10E H 0.3365 1.0604 0.1686 0.059 Uiso 1 1 calc R . .
H10F H 0.2630 1.0162 0.2033 0.059 Uiso 1 1 calc R . .
C81 C 0.2885(6) 0.5557(4) 0.2014(2) 0.056(2) Uani 1 1 d . E .
H81A H 0.3049 0.5530 0.1709 0.067 Uiso 1 1 calc R . .
H81B H 0.3373 0.5201 0.2153 0.067 Uiso 1 1 calc R . .
C105 C 0.4065(5) 0.9248(4) 0.2375(2) 0.0453(17) Uani 1 1 d . . .
H10G H 0.3265 0.9126 0.2419 0.054 Uiso 1 1 calc R . .
H10H H 0.4395 0.8740 0.2313 0.054 Uiso 1 1 calc R . .
C77 C 0.1258(6) 0.6594(5) 0.0696(2) 0.056(2) Uani 1 1 d . . .
H77A H 0.1927 0.6298 0.0724 0.067 Uiso 1 1 calc R . .
H77B H 0.0685 0.6350 0.0881 0.067 Uiso 1 1 calc R . .
C100 C 0.5884(6) 0.8964(5) 0.1440(2) 0.060(2) Uani 1 1 d . . .
H10I H 0.5931 0.9295 0.1191 0.072 Uiso 1 1 calc R . .
H10J H 0.6407 0.8545 0.1401 0.072 Uiso 1 1 calc R . .
C74 C 0.5909(6) 0.6215(4) -0.0277(2) 0.0533(19) Uani 1 1 d . . .
H74A H 0.6293 0.6603 -0.0461 0.064 Uiso 1 1 calc R . .
H74B H 0.6444 0.6079 -0.0061 0.064 Uiso 1 1 calc R . .
C75 C 0.5556(6) 0.5483(5) -0.0537(3) 0.063(2) Uani 1 1 d . . .
H75A H 0.5093 0.5632 -0.0773 0.075 Uiso 1 1 calc R . .
H75B H 0.5092 0.5125 -0.0361 0.075 Uiso 1 1 calc R . .
C82 C 0.1690(7) 0.5256(6) 0.2079(3) 0.087(3) Uani 1 1 d D . .
H82A H 0.1514 0.5328 0.2381 0.105 Uiso 1 1 calc R C 1
H82B H 0.1211 0.5593 0.1922 0.105 Uiso 1 1 calc R C 1
C86 C 0.7404(7) 0.5177(5) 0.1014(3) 0.073(2) Uani 1 1 d . . .
H86A H 0.7102 0.4637 0.0930 0.088 Uiso 1 1 calc R . .
H86B H 0.7454 0.5491 0.0759 0.088 Uiso 1 1 calc R . .
C76 C 0.6505(7) 0.5038(5) -0.0713(3) 0.080(3) Uani 1 1 d . . .
H76A H 0.6951 0.5380 -0.0898 0.121 Uiso 1 1 calc R . .
H76B H 0.6212 0.4566 -0.0874 0.121 Uiso 1 1 calc R . .
H76C H 0.6966 0.4882 -0.0482 0.121 Uiso 1 1 calc R . .
C78 C 0.0853(7) 0.6491(6) 0.0247(3) 0.083(3) Uani 1 1 d . . .
H78A H 0.1391 0.6777 0.0064 0.099 Uiso 1 1 calc R . .
H78B H 0.0839 0.5923 0.0162 0.099 Uiso 1 1 calc R . .
C80 C -0.0817(10) 0.6484(8) -0.0227(4) 0.145(5) Uani 1 1 d . . .
H80A H -0.0342 0.6607 -0.0468 0.218 Uiso 1 1 calc R . .
H80B H -0.1505 0.6748 -0.0251 0.218 Uiso 1 1 calc R . .
H80C H -0.0985 0.5911 -0.0222 0.218 Uiso 1 1 calc R . .
C79 C -0.0230(10) 0.6766(7) 0.0173(4) 0.122(4) Uani 1 1 d . . .
H79A H -0.0157 0.7351 0.0177 0.146 Uiso 1 1 calc R . .
H79B H -0.0709 0.6611 0.0411 0.146 Uiso 1 1 calc R . .
C87 C 0.8521(9) 0.5133(8) 0.1190(4) 0.135(5) Uani 1 1 d . . .
H87A H 0.8481 0.4855 0.1458 0.162 Uiso 1 1 calc R . .
H87B H 0.8869 0.5671 0.1247 0.162 Uiso 1 1 calc R . .
C88 C 0.9203(17) 0.4682(13) 0.0869(7) 0.277(12) Uani 1 1 d . . .
H88A H 0.9943 0.4630 0.0983 0.415 Uiso 1 1 calc R . .
H88B H 0.9261 0.4972 0.0609 0.415 Uiso 1 1 calc R . .
H88C H 0.8840 0.4155 0.0809 0.415 Uiso 1 1 calc R . .
O30 O 1.0818(4) 1.0544(3) 0.06651(16) 0.0602(14) Uani 1 1 d . . .
O29 O 1.0818(4) 1.1176(4) 0.00797(17) 0.0775(18) Uani 1 1 d . . .
N3 N 0.9238(5) 1.0122(4) 0.12207(17) 0.0655(19) Uani 1 1 d . . .
H3A H 0.8976 0.9789 0.1420 0.098 Uiso 1 1 calc R . .
H3B H 0.9737 1.0490 0.1339 0.098 Uiso 1 1 calc R . .
H3C H 0.9570 0.9841 0.1013 0.098 Uiso 1 1 calc R . .
C115 C 1.0322(6) 1.0845(5) 0.0368(2) 0.0513(19) Uani 1 1 d . . .
C112 C 0.8410(5) 1.1065(5) 0.0730(2) 0.054(2) Uani 1 1 d . . .
C114 C 0.9075(6) 1.0807(6) 0.0346(2) 0.078(3) Uani 1 1 d . . .
H11I H 0.8819 1.0253 0.0270 0.093 Uiso 1 1 calc R . .
H11J H 0.8871 1.1131 0.0110 0.093 Uiso 1 1 calc R . .
C108 C 0.6477(7) 1.1695(9) 0.0884(3) 0.129(5) Uani 1 1 d U . .
H10K H 0.5834 1.1867 0.0729 0.155 Uiso 1 1 calc R . .
H10L H 0.6206 1.1373 0.1121 0.155 Uiso 1 1 calc R . .
C109 C 0.7229(13) 1.2415(10) 0.1047(4) 0.162(6) Uani 1 1 d . . .
H10M H 0.7441 1.2736 0.0803 0.195 Uiso 1 1 calc R . .
H10N H 0.6784 1.2742 0.1237 0.195 Uiso 1 1 calc R . .
C113 C 0.8348(12) 1.0505(8) 0.1048(4) 0.165(7) Uani 1 1 d . . .
H11K H 0.7813 1.0076 0.0943 0.198 Uiso 1 1 calc R . .
H11L H 0.7991 1.0766 0.1290 0.198 Uiso 1 1 calc R . .
C111 C 0.8887(10) 1.1855(7) 0.0904(5) 0.155(6) Uani 1 1 d . . .
H11M H 0.8964 1.2220 0.0669 0.186 Uiso 1 1 calc R . .
H11N H 0.9639 1.1786 0.1011 0.186 Uiso 1 1 calc R . .
C110 C 0.8218(12) 1.2264(8) 0.1266(4) 0.143(5) Uani 1 1 d . . .
H11O H 0.8064 1.1906 0.1501 0.171 Uiso 1 1 calc R . .
H11P H 0.8613 1.2759 0.1376 0.171 Uiso 1 1 calc R . .
C107 C 0.7238(8) 1.1207(10) 0.0581(4) 0.159(6) Uani 1 1 d U . .
H10O H 0.6846 1.0684 0.0519 0.190 Uiso 1 1 calc R . .
H10P H 0.7304 1.1482 0.0313 0.190 Uiso 1 1 calc R . .
O35 O 0.5290(4) 0.2170(3) 0.19516(17) 0.0709(15) Uani 1 1 d . . .
H35 H 0.5841 0.2108 0.2103 0.085 Uiso 1 1 calc R . .
C127 C 0.4964(9) 0.2944(6) 0.2015(4) 0.114(4) Uani 1 1 d . . .
H12G H 0.4975 0.3087 0.2316 0.171 Uiso 1 1 calc R . .
H12H H 0.4214 0.2975 0.1904 0.171 Uiso 1 1 calc R . .
H12I H 0.5474 0.3311 0.1868 0.171 Uiso 1 1 calc R . .
O34 O -0.0101(5) 0.7789(4) 0.30543(17) 0.0727(16) Uani 1 1 d . . .
H34 H 0.0546 0.7817 0.2961 0.087 Uiso 1 1 calc R . .
O36 O 0.5283(5) 0.7438(5) 0.3548(2) 0.099(2) Uani 1 1 d . . .
H36 H 0.5790 0.7799 0.3538 0.118 Uiso 1 1 calc R . .
C128 C 0.5763(13) 0.6679(9) 0.3579(6) 0.200(8) Uani 1 1 d . . .
H12J H 0.6550 0.6738 0.3509 0.299 Uiso 1 1 calc R . .
H12K H 0.5385 0.6292 0.3381 0.299 Uiso 1 1 calc R . .
H12L H 0.5677 0.6497 0.3866 0.299 Uiso 1 1 calc R . .
O37 O 0.7056(5) 0.8451(4) 0.3809(2) 0.094(2) Uani 1 1 d . . .
H37 H 0.6833 0.8820 0.3963 0.113 Uiso 1 1 calc R . .
C129 C 0.8023(9) 0.8197(7) 0.3977(3) 0.110(4) Uani 1 1 d . . .
H12M H 0.8414 0.8636 0.4137 0.165 Uiso 1 1 calc R . .
H12N H 0.8495 0.8014 0.3749 0.165 Uiso 1 1 calc R . .
H12O H 0.7840 0.7763 0.4164 0.165 Uiso 1 1 calc R . .
O33 O 0.2220(9) 0.1474(8) 0.1215(3) 0.196(5) Uani 1 1 d U . .
H33 H 0.1861 0.1201 0.1029 0.236 Uiso 1 1 calc R . .
C126 C -0.0622(9) 0.7024(7) 0.2948(4) 0.116(4) Uani 1 1 d . . .
H12P H -0.0277 0.6625 0.3109 0.175 Uiso 1 1 calc R . .
H12Q H -0.0536 0.6905 0.2647 0.175 Uiso 1 1 calc R . .
H12R H -0.1409 0.7018 0.3017 0.175 Uiso 1 1 calc R . .
C125 C 0.3238(17) 0.1770(12) 0.1046(6) 0.215(8) Uiso 1 1 d . . .
H12S H 0.3681 0.2055 0.1268 0.322 Uiso 1 1 calc R . .
H12T H 0.3098 0.2130 0.0822 0.322 Uiso 1 1 calc R . .
H12U H 0.3639 0.1329 0.0931 0.322 Uiso 1 1 calc R . .
O38 O 0.0868(18) 0.2406(11) 0.1451(5) 0.162(8) Uani 0.50 1 d P D 1
C34A C 0.3362(19) 0.4828(14) 0.3984(9) 0.062(7) Uani 0.30 1 d P B 2
H34C H 0.3153 0.5367 0.4065 0.074 Uiso 0.30 1 calc PR B 2
H34D H 0.3353 0.4517 0.4240 0.074 Uiso 0.30 1 calc PR B 2
C35A C 0.445(2) 0.488(2) 0.3815(11) 0.095(11) Uani 0.30 1 d PD B 2
H35C H 0.4468 0.5229 0.3575 0.114 Uiso 0.30 1 calc PR B 2
H35D H 0.4621 0.4345 0.3707 0.114 Uiso 0.30 1 calc PR B 2
C36A C 0.536(3) 0.519(3) 0.4138(14) 0.17(2) Uani 0.30 1 d PD B 2
H36D H 0.5109 0.5089 0.4425 0.251 Uiso 0.30 1 calc PR B 2
H36E H 0.5519 0.5760 0.4110 0.251 Uiso 0.30 1 calc PR B 2
H36F H 0.6039 0.4918 0.4083 0.251 Uiso 0.30 1 calc PR B 2
C43 C -0.4579(11) 0.3280(8) 0.4853(4) 0.131(4) Uiso 1 1 d . . .
H43A H -0.4668 0.2696 0.4826 0.157 Uiso 1 1 calc R . .
H43B H -0.5044 0.3491 0.4634 0.157 Uiso 1 1 calc R . .
C83 C 0.1404(11) 0.4444(8) 0.1952(6) 0.176(7) Uani 0.30 1 d PD E 1
H83A H 0.1073 0.4427 0.1667 0.212 Uiso 0.30 1 calc PR E 1
H83B H 0.0836 0.4224 0.2146 0.212 Uiso 0.30 1 calc PR E 1
C84 C 0.240(3) 0.391(2) 0.1946(16) 0.146(16) Uiso 0.30 1 d PD E 1
H84A H 0.2137 0.3358 0.1885 0.220 Uiso 0.30 1 calc PR E 1
H84B H 0.2773 0.3952 0.2221 0.220 Uiso 0.30 1 calc PR E 1
H84C H 0.2929 0.4080 0.1729 0.220 Uiso 0.30 1 calc PR E 1
C84A C 0.176(2) 0.3878(12) 0.1624(7) 0.175(9) Uiso 0.70 1 d PD E 2
H84D H 0.1413 0.3351 0.1674 0.262 Uiso 0.70 1 calc PR E 2
H84E H 0.2563 0.3863 0.1632 0.262 Uiso 0.70 1 calc PR E 2
H84F H 0.1531 0.4044 0.1347 0.262 Uiso 0.70 1 calc PR E 2
C83A C 0.1404(11) 0.4444(8) 0.1952(6) 0.176(7) Uani 0.70 1 d PD E 2
H83C H 0.0596 0.4433 0.1908 0.212 Uiso 0.70 1 calc PR E 2
H83D H 0.1500 0.4162 0.2214 0.212 Uiso 0.70 1 calc PR E 2
C33' C 0.2513(6) 0.4446(4) 0.3671(2) 0.0535(19) Uani 0.30 1 d P B 2
H33C H 0.2545 0.4761 0.3415 0.064 Uiso 0.30 1 calc PR B 2
H33D H 0.1771 0.4492 0.3795 0.064 Uiso 0.30 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O9 H9 109.5 . . ?
C24 O10 H10 109.5 . . ?
C3 O1 H1 109.5 . . ?
C10 O4 H4 110.0 . . ?
C26 O12 H12 109.5 . . ?
C25 O11 H11 109.5 . . ?
C18 O8 H8 109.5 . . ?
C12 O6 H6 109.5 . . ?
C17 O7 H7 109.5 . . ?
C5 O3 H3 108.9 . . ?
C4 O2 H2 109.5 . . ?
C11 O5 H5 109.6 . . ?
C15 C16 C17 116.3(6) . . ?
C15 C16 C14 123.2(6) . . ?
C17 C16 C14 120.5(6) . . ?
C20 C15 C16 123.2(6) . . ?
C20 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C17 C18 C19 120.4(6) . . ?
C17 C18 O8 116.3(5) . . ?
C19 C18 O8 123.2(6) . . ?
O11 C25 C24 122.1(5) . . ?
O11 C25 C26 118.5(6) . . ?
C24 C25 C26 119.4(6) . . ?
C2 C1 C6 124.5(6) . . ?
C2 C1 H25 117.8 . . ?
C6 C1 H25 117.8 . . ?
C16 C14 C13 112.0(5) . . ?
C16 C14 C33 111.3(5) . . ?
C13 C14 C33 113.5(5) . . ?
C16 C14 H14 106.5 . . ?
C13 C14 H14 106.5 . . ?
C33 C14 H14 106.5 . . ?
C5 C6 C1 116.5(6) . . ?
C5 C6 C7 121.6(6) . . ?
C1 C6 C7 121.9(6) . . ?
C29 C7 C6 113.0(6) . . ?
C29 C7 C9 114.5(5) . . ?
C6 C7 C9 109.8(5) . . ?
C29 C7 H26 106.3 . . ?
C6 C7 H26 106.3 . . ?
C9 C7 H26 106.3 . . ?
C3 C2 C1 116.5(6) . . ?
C3 C2 C28 120.9(6) . . ?
C1 C2 C28 122.6(6) . . ?
O9 C19 C18 121.7(6) . . ?
O9 C19 C20 118.1(6) . . ?
C18 C19 C20 120.0(6) . . ?
O6 C12 C13 124.5(6) . . ?
O6 C12 C11 115.0(6) . . ?
C13 C12 C11 120.6(6) . . ?
C95 N1 H1A 109.5 . . ?
C95 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C95 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C24 C23 C22 117.6(6) . . ?
C24 C23 C21 121.6(6) . . ?
C22 C23 C21 120.8(6) . . ?
O2 C4 C3 121.6(6) . . ?
O2 C4 C5 118.5(6) . . ?
C3 C4 C5 119.9(6) . . ?
C23 C24 O10 124.0(6) . . ?
C23 C24 C25 121.3(6) . . ?
O10 C24 C25 114.7(6) . . ?
C8 C13 C12 116.8(6) . . ?
C8 C13 C14 122.5(6) . . ?
C12 C13 C14 120.7(5) . . ?
C122 N4 H4A 109.5 . . ?
C122 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C122 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
O5 C11 C10 122.3(6) . . ?
O5 C11 C12 117.1(5) . . ?
C10 C11 C12 120.5(6) . . ?
O12 C26 C27 119.6(6) . . ?
O12 C26 C25 119.0(6) . . ?
C27 C26 C25 121.3(6) . . ?
C11 C10 O4 118.9(6) . . ?
C11 C10 C9 120.0(6) . . ?
O4 C10 C9 121.1(6) . . ?
C9 C8 C13 123.3(6) . . ?
C9 C8 H27 118.4 . . ?
C13 C8 H27 118.4 . . ?
C15 C20 C19 118.3(6) . . ?
C15 C20 C21 121.6(6) . . ?
C19 C20 C21 120.1(6) . . ?
C8 C9 C10 118.7(6) . . ?
C8 C9 C7 121.6(6) . . ?
C10 C9 C7 119.7(6) . . ?
O32 C124 O31 123.5(6) . . ?
O32 C124 C123 118.9(6) . . ?
O31 C124 C123 117.7(6) . . ?
C27 C22 C23 122.1(6) . . ?
C27 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C94 C93 C92 113.3(6) . . ?
C94 C93 H93A 108.9 . . ?
C92 C93 H93A 108.9 . . ?
C94 C93 H93B 108.9 . . ?
C92 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C26 C27 C22 118.3(6) . . ?
C26 C27 C28 120.1(6) . . ?
C22 C27 C28 121.6(6) . . ?
C41 C28 C2 112.1(5) . . ?
C41 C28 C27 115.1(6) . . ?
C2 C28 C27 109.4(5) . . ?
C41 C28 H28 106.5 . . ?
C2 C28 H28 106.5 . . ?
C27 C28 H28 106.5 . . ?
C2 C3 C4 122.0(6) . . ?
C2 C3 O1 123.0(6) . . ?
C4 C3 O1 114.9(6) . . ?
C18 C17 O7 120.8(6) . . ?
C18 C17 C16 121.8(6) . . ?
O7 C17 C16 117.4(6) . . ?
C90 C89 C94 114.6(6) . . ?
C90 C89 H89A 108.6 . . ?
C94 C89 H89A 108.6 . . ?
C90 C89 H89B 108.6 . . ?
C94 C89 H89B 108.6 . . ?
H89A C89 H89B 107.6 . . ?
O3 C5 C4 117.5(6) . . ?
O3 C5 C6 122.0(6) . . ?
C4 C5 C6 120.5(6) . . ?
C23 C21 C20 109.5(5) . . ?
C23 C21 C37 114.6(5) . . ?
C20 C21 C37 113.4(5) . . ?
C23 C21 H21 106.2 . . ?
C20 C21 H21 106.2 . . ?
C37 C21 H21 106.2 . . ?
C116 C121 C123 107.8(6) . . ?
C116 C121 C120 110.5(6) . . ?
C123 C121 C120 106.4(6) . . ?
C116 C121 C122 110.1(7) . . ?
C123 C121 C122 111.9(6) . . ?
C120 C121 C122 110.1(6) . . ?
C91 C92 C93 111.6(6) . . ?
C91 C92 H92A 109.3 . . ?
C93 C92 H92A 109.3 . . ?
C91 C92 H92B 109.3 . . ?
C93 C92 H92B 109.3 . . ?
H92A C92 H92B 108.0 . . ?
C97 C96 C94 119.3(6) . . ?
C97 C96 H96A 107.5 . . ?
C94 C96 H96A 107.5 . . ?
C97 C96 H96B 107.5 . . ?
C94 C96 H96B 107.5 . . ?
H96A C96 H96B 107.0 . . ?
C91 C90 C89 110.9(6) . . ?
C91 C90 H90A 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 108.1 . . ?
C7 C29 C30 115.5(6) . . ?
C7 C29 H29A 108.4 . . ?
C30 C29 H29A 108.4 . . ?
C7 C29 H29B 108.4 . . ?
C30 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C34 C33 C14 110.2(7) . . ?
C34 C33 H33A 109.6 . . ?
C14 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C14 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C38 C37 C21 112.4(6) . . ?
C38 C37 H37A 109.1 . . ?
C21 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C21 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C95 C94 C93 110.4(5) . . ?
C95 C94 C89 105.9(5) . . ?
C93 C94 C89 108.8(5) . . ?
C95 C94 C96 111.9(5) . . ?
C93 C94 C96 112.4(5) . . ?
C89 C94 C96 107.0(5) . . ?
C28 C41 C42 116.2(6) . . ?
C28 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
C28 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
O25 C97 O26 122.3(7) . . ?
O25 C97 C96 122.9(7) . . ?
O26 C97 C96 114.3(8) . . ?
C124 C123 C121 116.7(6) . . ?
C124 C123 H12A 108.1 . . ?
C121 C123 H12A 108.1 . . ?
C124 C123 H12B 108.1 . . ?
C121 C123 H12B 108.1 . . ?
H12A C123 H12B 107.3 . . ?
N4 C122 C121 115.3(6) . . ?
N4 C122 H12C 108.4 . . ?
C121 C122 H12C 108.4 . . ?
N4 C122 H12D 108.4 . . ?
C121 C122 H12D 108.4 . . ?
H12C C122 H12D 107.5 . . ?
C90 C91 C92 110.7(6) . . ?
C90 C91 H91A 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
N1 C95 C94 114.7(5) . . ?
N1 C95 H95A 108.6 . . ?
C94 C95 H95A 108.6 . . ?
N1 C95 H95B 108.6 . . ?
C94 C95 H95B 108.6 . . ?
H95A C95 H95B 107.6 . . ?
C31 C30 C29 115.0(8) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C43 C42 C41 114.0(9) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C121 C116 C117 113.9(7) . . ?
C121 C116 H11A 108.8 . . ?
C117 C116 H11A 108.8 . . ?
C121 C116 H11B 108.8 . . ?
C117 C116 H11B 108.8 . . ?
H11A C116 H11B 107.7 . . ?
C119 C118 C117 114.3(8) . . ?
C119 C118 H11C 108.7 . . ?
C117 C118 H11C 108.7 . . ?
C119 C118 H11D 108.7 . . ?
C117 C118 H11D 108.7 . . ?
H11C C118 H11D 107.6 . . ?
C119 C120 C121 112.3(7) . . ?
C119 C120 H12E 109.2 . . ?
C121 C120 H12E 109.1 . . ?
C119 C120 H12F 109.1 . . ?
C121 C120 H12F 109.1 . . ?
H12E C120 H12F 107.9 . . ?
C118 C119 C120 111.7(7) . . ?
C118 C119 H11E 109.3 . . ?
C120 C119 H11E 109.3 . . ?
C118 C119 H11F 109.3 . . ?
C120 C119 H11F 109.3 . . ?
H11E C119 H11F 107.9 . . ?
C37 C38 C39 114.6(8) . . ?
C37 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C118 C117 C116 109.3(7) . . ?
C118 C117 H11G 109.8 . . ?
C116 C117 H11G 109.8 . . ?
C118 C117 H11H 109.8 . . ?
C116 C117 H11H 109.8 . . ?
H11G C117 H11H 108.3 . . ?
C40 C39 C38 116.2(11) . . ?
C40 C39 H39A 108.2 . . ?
C38 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C38 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C35 C34 C33 112.2(9) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C31 C32 111.7(9) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 C36 113.0(11) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C61 O19 H19 109.5 . . ?
C49 O15 H15A 109.5 . . ?
C68 O22 H22A 109.5 . . ?
C63 O21 H21A 109.5 . . ?
C54 O16 H16 109.5 . . ?
C69 O23 H23 109.5 . . ?
C48 O14 H14A 109.5 . . ?
C56 O18 H18 109.5 . . ?
C70 O24 H24 109.5 . . ?
C47 O13 H13 109.5 . . ?
C62 O20 H20 109.5 . . ?
C55 O17 H17 109.5 . . ?
C47 C48 O14 117.1(6) . . ?
C47 C48 C49 119.6(6) . . ?
O14 C48 C49 123.3(6) . . ?
C47 C46 C45 116.3(6) . . ?
C47 C46 C72 121.4(5) . . ?
C45 C46 C72 122.2(6) . . ?
C104 N2 H2A 109.5 . . ?
C104 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C104 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C50 C45 C46 122.8(6) . . ?
C50 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
O24 C70 C69 114.8(6) . . ?
O24 C70 C71 124.8(6) . . ?
C69 C70 C71 120.4(6) . . ?
C59 C64 C63 118.5(6) . . ?
C59 C64 C65 120.3(6) . . ?
C63 C64 C65 121.2(6) . . ?
C52 C57 C56 117.0(6) . . ?
C52 C57 C58 122.5(6) . . ?
C56 C57 C58 120.4(5) . . ?
C66 C71 C70 117.6(6) . . ?
C66 C71 C72 122.1(6) . . ?
C70 C71 C72 120.3(5) . . ?
C55 C54 O16 114.8(6) . . ?
C55 C54 C53 120.5(6) . . ?
O16 C54 C53 124.7(5) . . ?
C54 C55 O17 122.8(6) . . ?
C54 C55 C56 120.6(6) . . ?
O17 C55 C56 116.6(6) . . ?
C62 C61 C60 122.4(6) . . ?
C62 C61 O19 114.6(6) . . ?
C60 C61 O19 122.9(6) . . ?
O22 C68 C69 120.5(6) . . ?
O22 C68 C67 119.5(5) . . ?
C69 C68 C67 120.1(6) . . ?
O18 C56 C57 118.9(5) . . ?
O18 C56 C55 120.5(6) . . ?
C57 C56 C55 120.6(6) . . ?
C67 C65 C81 114.7(6) . . ?
C67 C65 C64 110.1(5) . . ?
C81 C65 C64 112.3(5) . . ?
C67 C65 H65 106.4 . . ?
C81 C65 H65 106.4 . . ?
C64 C65 H65 106.4 . . ?
C67 C66 C71 123.1(6) . . ?
C67 C66 H66 118.5 . . ?
C71 C66 H66 118.5 . . ?
O20 C62 C61 122.1(6) . . ?
O20 C62 C63 118.0(6) . . ?
C61 C62 C63 119.8(6) . . ?
C60 C59 C64 122.8(6) . . ?
C60 C59 H59 118.6 . . ?
C64 C59 H59 118.6 . . ?
C57 C52 C53 123.6(6) . . ?
C57 C52 H52 118.2 . . ?
C53 C52 H52 118.2 . . ?
C45 C50 C49 118.6(6) . . ?
C45 C50 C51 121.7(6) . . ?
C49 C50 C51 119.7(5) . . ?
O23 C69 C68 121.0(6) . . ?
O23 C69 C70 118.4(6) . . ?
C68 C69 C70 120.5(6) . . ?
C48 C47 O13 120.3(6) . . ?
C48 C47 C46 122.4(6) . . ?
O13 C47 C46 117.3(6) . . ?
C85 C72 C46 112.5(5) . . ?
C85 C72 C71 113.4(5) . . ?
C46 C72 C71 111.5(5) . . ?
C85 C72 H72 106.3 . . ?
C46 C72 H72 106.3 . . ?
C71 C72 H72 106.3 . . ?
C54 C53 C52 117.6(6) . . ?
C54 C53 C51 119.4(5) . . ?
C52 C53 C51 122.9(6) . . ?
C102 C101 C100 112.0(6) . . ?
C102 C101 H10A 109.2 . . ?
C100 C101 H10A 109.2 . . ?
C102 C101 H10B 109.2 . . ?
C100 C101 H10B 109.2 . . ?
H10A C101 H10B 107.9 . . ?
C61 C60 C59 116.7(6) . . ?
C61 C60 C58 121.7(6) . . ?
C59 C60 C58 121.6(6) . . ?
O27 C106 O28 118.9(6) . . ?
O27 C106 C105 120.6(6) . . ?
O28 C106 C105 120.4(6) . . ?
C102 C103 C104 111.1(6) . . ?
C102 C103 C105 111.7(5) . . ?
C104 C103 C105 112.4(5) . . ?
C102 C103 C98 108.1(5) . . ?
C104 C103 C98 104.5(5) . . ?
C105 C103 C98 108.7(5) . . ?
C50 C49 O15 118.5(6) . . ?
C50 C49 C48 120.3(6) . . ?
O15 C49 C48 121.0(6) . . ?
C53 C51 C73 113.8(5) . . ?
C53 C51 C50 110.2(5) . . ?
C73 C51 C50 113.3(5) . . ?
C53 C51 H51 106.3 . . ?
C73 C51 H51 106.3 . . ?
C50 C51 H51 106.3 . . ?
C72 C85 C86 116.0(6) . . ?
C72 C85 H85A 108.3 . . ?
C86 C85 H85A 108.3 . . ?
C72 C85 H85B 108.3 . . ?
C86 C85 H85B 108.3 . . ?
H85A C85 H85B 107.4 . . ?
C101 C102 C103 113.8(6) . . ?
C101 C102 H10C 108.8 . . ?
C103 C102 H10C 108.8 . . ?
C101 C102 H10D 108.8 . . ?
C103 C102 H10D 108.8 . . ?
H10C C102 H10D 107.7 . . ?
C66 C67 C68 118.2(6) . . ?
C66 C67 C65 121.9(6) . . ?
C68 C67 C65 119.8(6) . . ?
O21 C63 C64 123.7(6) . . ?
O21 C63 C62 116.6(6) . . ?
C64 C63 C62 119.7(6) . . ?
C74 C73 C51 112.4(5) . . ?
C74 C73 H73A 109.1 . . ?
C51 C73 H73A 109.1 . . ?
C74 C73 H73B 109.1 . . ?
C51 C73 H73B 109.1 . . ?
H73A C73 H73B 107.9 . . ?
C77 C58 C60 112.2(5) . . ?
C77 C58 C57 114.9(5) . . ?
C60 C58 C57 110.3(5) . . ?
C77 C58 H58 106.3 . . ?
C60 C58 H58 106.3 . . ?
C57 C58 H58 106.3 . . ?
C99 C98 C103 114.7(5) . . ?
C99 C98 H98A 108.6 . . ?
C103 C98 H98A 108.6 . . ?
C99 C98 H98B 108.6 . . ?
C103 C98 H98B 108.6 . . ?
H98A C98 H98B 107.6 . . ?
C100 C99 C98 111.5(6) . . ?
C100 C99 H99A 109.3 . . ?
C98 C99 H99A 109.3 . . ?
C100 C99 H99B 109.3 . . ?
C98 C99 H99B 109.3 . . ?
H99A C99 H99B 108.0 . . ?
N2 C104 C103 113.6(5) . . ?
N2 C104 H10E 108.9 . . ?
C103 C104 H10E 108.9 . . ?
N2 C104 H10F 108.9 . . ?
C103 C104 H10F 108.9 . . ?
H10E C104 H10F 107.7 . . ?
C82 C81 C65 114.1(7) . . ?
C82 C81 H81A 108.7 . . ?
C65 C81 H81A 108.7 . . ?
C82 C81 H81B 108.7 . . ?
C65 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
C106 C105 C103 118.8(6) . . ?
C106 C105 H10G 107.6 . . ?
C103 C105 H10G 107.6 . . ?
C106 C105 H10H 107.6 . . ?
C103 C105 H10H 107.6 . . ?
H10G C105 H10H 107.0 . . ?
C78 C77 C58 116.1(7) . . ?
C78 C77 H77A 108.3 . . ?
C58 C77 H77A 108.3 . . ?
C78 C77 H77B 108.3 . . ?
C58 C77 H77B 108.3 . . ?
H77A C77 H77B 107.4 . . ?
C99 C100 C101 110.3(6) . . ?
C99 C100 H10I 109.6 . . ?
C101 C100 H10I 109.6 . . ?
C99 C100 H10J 109.6 . . ?
C101 C100 H10J 109.6 . . ?
H10I C100 H10J 108.1 . . ?
C75 C74 C73 113.3(6) . . ?
C75 C74 H74A 108.9 . . ?
C73 C74 H74A 108.9 . . ?
C75 C74 H74B 108.9 . . ?
C73 C74 H74B 108.9 . . ?
H74A C74 H74B 107.7 . . ?
C74 C75 C76 114.2(6) . . ?
C74 C75 H75A 108.7 . . ?
C76 C75 H75A 108.7 . . ?
C74 C75 H75B 108.7 . . ?
C76 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
C83 C82 C81 116.4(9) . . ?
C83 C82 H82A 108.2 . . ?
C81 C82 H82A 108.2 . . ?
C83 C82 H82B 108.2 . . ?
C81 C82 H82B 108.2 . . ?
H82A C82 H82B 107.3 . . ?
C87 C86 C85 113.0(8) . . ?
C87 C86 H86A 109.0 . . ?
C85 C86 H86A 109.0 . . ?
C87 C86 H86B 109.0 . . ?
C85 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C78 C77 115.0(8) . . ?
C79 C78 H78A 108.5 . . ?
C77 C78 H78A 108.5 . . ?
C79 C78 H78B 108.5 . . ?
C77 C78 H78B 108.5 . . ?
H78A C78 H78B 107.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C79 C80 117.7(10) . . ?
C78 C79 H79A 107.9 . . ?
C80 C79 H79A 107.9 . . ?
C78 C79 H79B 107.9 . . ?
C80 C79 H79B 107.9 . . ?
H79A C79 H79B 107.2 . . ?
C86 C87 C88 108.0(12) . . ?
C86 C87 H87A 110.1 . . ?
C88 C87 H87A 110.1 . . ?
C86 C87 H87B 110.1 . . ?
C88 C87 H87B 110.1 . . ?
H87A C87 H87B 108.4 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C113 N3 H3A 109.5 . . ?
C113 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C113 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
O29 C115 O30 122.5(6) . . ?
O29 C115 C114 116.3(7) . . ?
O30 C115 C114 121.2(7) . . ?
C113 C112 C111 110.5(10) . . ?
C113 C112 C114 113.4(8) . . ?
C111 C112 C114 109.8(7) . . ?
C113 C112 C107 109.3(9) . . ?
C111 C112 C107 105.5(10) . . ?
C114 C112 C107 108.1(7) . . ?
C115 C114 C112 120.0(6) . . ?
C115 C114 H11I 107.3 . . ?
C112 C114 H11I 107.3 . . ?
C115 C114 H11J 107.3 . . ?
C112 C114 H11J 107.3 . . ?
H11I C114 H11J 106.9 . . ?
C109 C108 C107 104.9(10) . . ?
C109 C108 H10K 110.8 . . ?
C107 C108 H10K 110.8 . . ?
C109 C108 H10L 110.8 . . ?
C107 C108 H10L 110.8 . . ?
H10K C108 H10L 108.8 . . ?
C110 C109 C108 117.7(12) . . ?
C110 C109 H10M 107.9 . . ?
C108 C109 H10M 107.9 . . ?
C110 C109 H10N 107.9 . . ?
C108 C109 H10N 107.9 . . ?
H10M C109 H10N 107.2 . . ?
C112 C113 N3 126.9(10) . . ?
C112 C113 H11K 105.6 . . ?
N3 C113 H11K 105.6 . . ?
C112 C113 H11L 105.6 . . ?
N3 C113 H11L 105.6 . . ?
H11K C113 H11L 106.1 . . ?
C112 C111 C110 116.8(9) . . ?
C112 C111 H11M 108.1 . . ?
C110 C111 H11M 108.1 . . ?
C112 C111 H11N 108.1 . . ?
C110 C111 H11N 108.1 . . ?
H11M C111 H11N 107.3 . . ?
C109 C110 C111 101.0(12) . . ?
C109 C110 H11O 111.6 . . ?
C111 C110 H11O 111.6 . . ?
C109 C110 H11P 111.6 . . ?
C111 C110 H11P 111.6 . . ?
H11O C110 H11P 109.4 . . ?
C112 C107 C108 118.5(9) . . ?
C112 C107 H10O 107.7 . . ?
C108 C107 H10O 107.7 . . ?
C112 C107 H10P 107.7 . . ?
C108 C107 H10P 107.7 . . ?
H10O C107 H10P 107.1 . . ?
C127 O35 H35 109.5 . . ?
O35 C127 H12G 109.5 . . ?
O35 C127 H12H 109.5 . . ?
H12G C127 H12H 109.5 . . ?
O35 C127 H12I 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C126 O34 H34 109.5 . . ?
C128 O36 H36 109.5 . . ?
O36 C128 H12J 109.5 . . ?
O36 C128 H12K 109.5 . . ?
H12J C128 H12K 109.5 . . ?
O36 C128 H12L 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C129 O37 H37 109.5 . . ?
O37 C129 H12M 109.5 . . ?
O37 C129 H12N 109.5 . . ?
H12M C129 H12N 109.5 . . ?
O37 C129 H12O 109.5 . . ?
H12M C129 H12O 109.5 . . ?
H12N C129 H12O 109.5 . . ?
C125 O33 H33 109.5 . . ?
O34 C126 H12P 109.5 . . ?
O34 C126 H12Q 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
O34 C126 H12R 109.5 . . ?
H12P C126 H12R 109.5 . . ?
H12Q C126 H12R 109.5 . . ?
O33 C125 H12S 109.5 . . ?
O33 C125 H12T 109.5 . . ?
H12S C125 H12T 109.5 . . ?
O33 C125 H12U 109.5 . . ?
H12S C125 H12U 109.5 . . ?
H12T C125 H12U 109.5 . . ?
C35A C34A H34C 109.1 . . ?
C35A C34A H34D 109.1 . . ?
H34C C34A H34D 107.9 . . ?
C34A C35A C36A 114(3) . . ?
C34A C35A H35C 108.7 . . ?
C36A C35A H35C 108.7 . . ?
C34A C35A H35D 108.7 . . ?
C36A C35A H35D 108.7 . . ?
H35C C35A H35D 107.6 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C42 C43 C44 114.2(12) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C82 C83 C84 114(2) . . ?
C82 C83 H83A 108.7 . . ?
C84 C83 H83A 108.7 . . ?
C82 C83 H83B 108.7 . . ?
C84 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 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
O9 C19 1.380(7) . ?
O9 H9 0.8400 . ?
O10 C24 1.385(7) . ?
O10 H10 0.8400 . ?
O1 C3 1.405(7) . ?
O1 H1 0.8400 . ?
O4 C10 1.385(7) . ?
O4 H4 0.8336 . ?
O12 C26 1.378(7) . ?
O12 H12 0.8400 . ?
O11 C25 1.366(7) . ?
O11 H11 0.8400 . ?
O8 C18 1.390(7) . ?
O8 H8 0.8400 . ?
O6 C12 1.373(7) . ?
O6 H6 0.8400 . ?
O25 C97 1.230(9) . ?
O32 C124 1.245(8) . ?
O7 C17 1.378(7) . ?
O7 H7 0.8400 . ?
O3 C5 1.383(7) . ?
O3 H3 0.8429 . ?
O2 C4 1.363(8) . ?
O2 H2 0.8400 . ?
O5 C11 1.381(7) . ?
O5 H5 0.8407 . ?
O31 C124 1.256(8) . ?
C16 C15 1.394(9) . ?
C16 C17 1.403(9) . ?
C16 C14 1.516(9) . ?
C15 C20 1.389(9) . ?
C15 H15 0.9500 . ?
C18 C17 1.376(9) . ?
C18 C19 1.383(9) . ?
C25 C24 1.387(9) . ?
C25 C26 1.388(9) . ?
C1 C2 1.384(9) . ?
C1 C6 1.397(9) . ?
C1 H25 0.9500 . ?
C14 C13 1.518(9) . ?
C14 C33 1.541(9) . ?
C14 H14 1.0000 . ?
C6 C5 1.396(9) . ?
C6 C7 1.515(9) . ?
C7 C29 1.514(9) . ?
C7 C9 1.551(9) . ?
C7 H26 1.0000 . ?
C2 C3 1.377(9) . ?
C2 C28 1.528(9) . ?
C19 C20 1.397(9) . ?
C12 C13 1.400(9) . ?
C12 C11 1.402(9) . ?
N1 C95 1.491(8) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C23 C24 1.383(9) . ?
C23 C22 1.412(9) . ?
C23 C21 1.520(9) . ?
C4 C3 1.380(9) . ?
C4 C5 1.392(9) . ?
C13 C8 1.399(9) . ?
N4 C122 1.449(9) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
C11 C10 1.382(9) . ?
C26 C27 1.381(9) . ?
C10 C9 1.391(9) . ?
C8 C9 1.379(9) . ?
C8 H27 0.9500 . ?
C20 C21 1.529(9) . ?
C124 C123 1.513(9) . ?
C22 C27 1.384(9) . ?
C22 H22 0.9500 . ?
C93 C94 1.530(9) . ?
C93 C92 1.530(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C27 C28 1.542(9) . ?
C28 C41 1.516(9) . ?
C28 H28 1.0000 . ?
C89 C90 1.525(9) . ?
C89 C94 1.547(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C21 C37 1.537(9) . ?
C21 H21 1.0000 . ?
C121 C116 1.488(10) . ?
C121 C123 1.539(10) . ?
C121 C120 1.539(10) . ?
C121 C122 1.553(10) . ?
C92 C91 1.528(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C96 C97 1.529(10) . ?
C96 C94 1.551(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C90 C91 1.519(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C29 C30 1.526(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C33 C34 1.528(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C37 C38 1.487(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C94 C95 1.525(9) . ?
C41 C42 1.521(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C97 O26 1.231(9) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C30 C31 1.447(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C42 C43 1.403(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C116 C117 1.566(11) . ?
C116 H11A 0.9900 . ?
C116 H11B 0.9900 . ?
C118 C119 1.478(12) . ?
C118 C117 1.508(12) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C120 C119 1.534(12) . ?
C120 H12E 0.9900 . ?
C120 H12F 0.9900 . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C38 C39 1.517(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C39 C40 1.479(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C34 C35 1.487(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C44 C43 1.60(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C31 C32 1.563(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C36 C35 1.524(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O19 C61 1.404(7) . ?
O19 H19 0.8400 . ?
O15 C49 1.389(7) . ?
O15 H15A 0.8400 . ?
O22 C68 1.381(7) . ?
O22 H22A 0.8400 . ?
O21 C63 1.386(7) . ?
O21 H21A 0.8400 . ?
O16 C54 1.380(7) . ?
O16 H16 0.8400 . ?
O23 C69 1.383(7) . ?
O23 H23 0.8400 . ?
O14 C48 1.389(7) . ?
O14 H14A 0.8400 . ?
O27 C106 1.244(8) . ?
O18 C56 1.382(7) . ?
O18 H18 0.8400 . ?
O24 C70 1.378(7) . ?
O24 H24 0.8400 . ?
O13 C47 1.383(7) . ?
O13 H13 0.8400 . ?
O20 C62 1.363(7) . ?
O20 H20 0.8400 . ?
O17 C55 1.379(7) . ?
O17 H17 0.8400 . ?
C48 C47 1.366(9) . ?
C48 C49 1.396(9) . ?
C46 C47 1.394(9) . ?
C46 C45 1.401(8) . ?
C46 C72 1.527(8) . ?
N2 C104 1.501(8) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C45 C50 1.380(8) . ?
C45 H45 0.9500 . ?
C70 C69 1.393(9) . ?
C70 C71 1.402(9) . ?
O28 C106 1.275(8) . ?
C64 C59 1.390(9) . ?
C64 C63 1.391(9) . ?
C64 C65 1.548(9) . ?
C57 C52 1.385(8) . ?
C57 C56 1.390(9) . ?
C57 C58 1.532(9) . ?
C71 C66 1.391(9) . ?
C71 C72 1.528(9) . ?
C54 C55 1.373(8) . ?
C54 C53 1.388(9) . ?
C55 C56 1.397(9) . ?
C61 C62 1.371(9) . ?
C61 C60 1.385(9) . ?
C68 C69 1.392(9) . ?
C68 C67 1.397(9) . ?
C65 C67 1.522(9) . ?
C65 C81 1.533(10) . ?
C65 H65 1.0000 . ?
C66 C67 1.390(9) . ?
C66 H66 0.9500 . ?
C62 C63 1.393(9) . ?
C59 C60 1.388(9) . ?
C59 H59 0.9500 . ?
C52 C53 1.391(9) . ?
C52 H52 0.9500 . ?
C50 C49 1.386(9) . ?
C50 C51 1.535(8) . ?
C72 C85 1.523(9) . ?
C72 H72 1.0000 . ?
C53 C51 1.529(8) . ?
C101 C102 1.510(9) . ?
C101 C100 1.534(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C60 C58 1.526(8) . ?
C106 C105 1.511(9) . ?
C103 C102 1.530(9) . ?
C103 C104 1.535(9) . ?
C103 C105 1.549(9) . ?
C103 C98 1.551(9) . ?
C51 C73 1.534(9) . ?
C51 H51 1.0000 . ?
C85 C86 1.523(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C73 C74 1.525(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C58 C77 1.521(9) . ?
C58 H58 1.0000 . ?
C98 C99 1.525(9) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.524(10) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C81 C82 1.522(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C77 C78 1.510(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C100 H10I 0.9900 . ?
C100 H10J 0.9900 . ?
C74 C75 1.502(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.517(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C82 C83 1.440(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C86 C87 1.474(14) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 C79 1.448(13) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C80 C79 1.502(14) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C87 C88 1.531(18) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O30 C115 1.264(8) . ?
O29 C115 1.230(8) . ?
N3 C113 1.419(12) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
C115 C114 1.512(10) . ?
C112 C113 1.414(12) . ?
C112 C111 1.509(14) . ?
C112 C114 1.531(10) . ?
C112 C107 1.537(12) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C108 C109 1.546(18) . ?
C108 C107 1.585(15) . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
C109 C110 1.431(16) . ?
C109 H10M 0.9900 . ?
C109 H10N 0.9900 . ?
C113 H11K 0.9900 . ?
C113 H11L 0.9900 . ?
C111 C110 1.576(15) . ?
C111 H11M 0.9900 . ?
C111 H11N 0.9900 . ?
C110 H11O 0.9900 . ?
C110 H11P 0.9900 . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
O35 C127 1.407(11) . ?
O35 H35 0.8400 . ?
C127 H12G 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
O34 C126 1.433(11) . ?
O34 H34 0.8400 . ?
O36 C128 1.457(14) . ?
O36 H36 0.8400 . ?
C128 H12J 0.9800 . ?
C128 H12K 0.9800 . ?
C128 H12L 0.9800 . ?
O37 C129 1.391(10) . ?
O37 H37 0.8400 . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C129 H12O 0.9800 . ?
O33 C125 1.416(19) . ?
O33 H33 0.8400 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C126 H12R 0.9800 . ?
C125 H12S 0.9800 . ?
C125 H12T 0.9800 . ?
C125 H12U 0.9800 . ?
C34A C35A 1.42(4) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.564(19) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C83 C84 1.566(19) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
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
C17 C16 C15 C20 2.6(9) . . . . ?
C14 C16 C15 C20 -178.4(6) . . . . ?
C15 C16 C14 C13 -78.5(8) . . . . ?
C17 C16 C14 C13 100.5(7) . . . . ?
C15 C16 C14 C33 49.8(8) . . . . ?
C17 C16 C14 C33 -131.3(6) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
C2 C1 C6 C7 178.3(6) . . . . ?
C5 C6 C7 C29 132.2(6) . . . . ?
C1 C6 C7 C29 -47.3(8) . . . . ?
C5 C6 C7 C9 -98.6(7) . . . . ?
C1 C6 C7 C9 82.0(7) . . . . ?
C6 C1 C2 C3 1.7(9) . . . . ?
C6 C1 C2 C28 -176.1(6) . . . . ?
C17 C18 C19 O9 176.0(6) . . . . ?
O8 C18 C19 O9 0.1(9) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
O8 C18 C19 C20 -175.8(6) . . . . ?
C22 C23 C24 O10 -179.8(5) . . . . ?
C21 C23 C24 O10 0.3(9) . . . . ?
C22 C23 C24 C25 0.0(9) . . . . ?
C21 C23 C24 C25 -180.0(5) . . . . ?
O11 C25 C24 C23 179.3(6) . . . . ?
C26 C25 C24 C23 -1.8(9) . . . . ?
O11 C25 C24 O10 -0.9(8) . . . . ?
C26 C25 C24 O10 178.0(5) . . . . ?
O6 C12 C13 C8 -179.8(6) . . . . ?
C11 C12 C13 C8 2.0(9) . . . . ?
O6 C12 C13 C14 1.1(9) . . . . ?
C11 C12 C13 C14 -177.1(6) . . . . ?
C16 C14 C13 C8 94.3(7) . . . . ?
C33 C14 C13 C8 -32.8(8) . . . . ?
C16 C14 C13 C12 -86.6(7) . . . . ?
C33 C14 C13 C12 146.3(6) . . . . ?
O6 C12 C11 O5 -1.0(8) . . . . ?
C13 C12 C11 O5 177.4(5) . . . . ?
O6 C12 C11 C10 -179.4(6) . . . . ?
C13 C12 C11 C10 -1.1(9) . . . . ?
O11 C25 C26 O12 1.3(8) . . . . ?
C24 C25 C26 O12 -177.6(5) . . . . ?
O11 C25 C26 C27 -178.2(5) . . . . ?
C24 C25 C26 C27 2.9(9) . . . . ?
O5 C11 C10 O4 1.3(9) . . . . ?
C12 C11 C10 O4 179.7(6) . . . . ?
O5 C11 C10 C9 -179.6(6) . . . . ?
C12 C11 C10 C9 -1.3(9) . . . . ?
C12 C13 C8 C9 -0.6(9) . . . . ?
C14 C13 C8 C9 178.4(6) . . . . ?
C16 C15 C20 C19 -1.8(9) . . . . ?
C16 C15 C20 C21 -179.3(6) . . . . ?
O9 C19 C20 C15 -175.7(5) . . . . ?
C18 C19 C20 C15 0.4(9) . . . . ?
O9 C19 C20 C21 1.8(9) . . . . ?
C18 C19 C20 C21 177.9(6) . . . . ?
C13 C8 C9 C10 -1.6(9) . . . . ?
C13 C8 C9 C7 177.1(6) . . . . ?
C11 C10 C9 C8 2.5(9) . . . . ?
O4 C10 C9 C8 -178.4(5) . . . . ?
C11 C10 C9 C7 -176.2(5) . . . . ?
O4 C10 C9 C7 2.9(9) . . . . ?
C29 C7 C9 C8 34.1(8) . . . . ?
C6 C7 C9 C8 -94.3(7) . . . . ?
C29 C7 C9 C10 -147.2(6) . . . . ?
C6 C7 C9 C10 84.4(7) . . . . ?
C24 C23 C22 C27 0.8(9) . . . . ?
C21 C23 C22 C27 -179.2(5) . . . . ?
O12 C26 C27 C22 178.4(5) . . . . ?
C25 C26 C27 C22 -2.1(9) . . . . ?
O12 C26 C27 C28 -3.7(9) . . . . ?
C25 C26 C27 C28 175.9(6) . . . . ?
C23 C22 C27 C26 0.2(9) . . . . ?
C23 C22 C27 C28 -177.7(5) . . . . ?
C3 C2 C28 C41 -130.5(6) . . . . ?
C1 C2 C28 C41 47.2(8) . . . . ?
C3 C2 C28 C27 100.5(7) . . . . ?
C1 C2 C28 C27 -81.8(7) . . . . ?
C26 C27 C28 C41 150.4(6) . . . . ?
C22 C27 C28 C41 -31.8(8) . . . . ?
C26 C27 C28 C2 -82.3(7) . . . . ?
C22 C27 C28 C2 95.6(7) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C28 C2 C3 C4 177.3(6) . . . . ?
C1 C2 C3 O1 178.3(5) . . . . ?
C28 C2 C3 O1 -3.8(9) . . . . ?
O2 C4 C3 C2 178.1(6) . . . . ?
C5 C4 C3 C2 -1.0(9) . . . . ?
O2 C4 C3 O1 -0.9(9) . . . . ?
C5 C4 C3 O1 -180.0(5) . . . . ?
C19 C18 C17 O7 -178.2(6) . . . . ?
O8 C18 C17 O7 -2.1(9) . . . . ?
C19 C18 C17 C16 0.9(10) . . . . ?
O8 C18 C17 C16 177.1(5) . . . . ?
C15 C16 C17 C18 -2.2(9) . . . . ?
C14 C16 C17 C18 178.8(6) . . . . ?
C15 C16 C17 O7 177.0(5) . . . . ?
C14 C16 C17 O7 -2.0(9) . . . . ?
O2 C4 C5 O3 1.4(9) . . . . ?
C3 C4 C5 O3 -179.6(5) . . . . ?
O2 C4 C5 C6 -177.5(6) . . . . ?
C3 C4 C5 C6 1.5(9) . . . . ?
C1 C6 C5 O3 -179.4(5) . . . . ?
C7 C6 C5 O3 1.2(9) . . . . ?
C1 C6 C5 C4 -0.5(9) . . . . ?
C7 C6 C5 C4 -179.9(6) . . . . ?
C24 C23 C21 C20 81.1(7) . . . . ?
C22 C23 C21 C20 -98.8(7) . . . . ?
C24 C23 C21 C37 -150.1(6) . . . . ?
C22 C23 C21 C37 29.9(8) . . . . ?
C15 C20 C21 C23 78.9(7) . . . . ?
C19 C20 C21 C23 -98.6(7) . . . . ?
C15 C20 C21 C37 -50.5(8) . . . . ?
C19 C20 C21 C37 132.0(6) . . . . ?
C94 C93 C92 C91 55.7(8) . . . . ?
C94 C89 C90 C91 -54.6(8) . . . . ?
C6 C7 C29 C30 -53.5(8) . . . . ?
C9 C7 C29 C30 179.7(6) . . . . ?
C16 C14 C33 C34 162.2(7) . . . . ?
C13 C14 C33 C34 -70.3(8) . . . . ?
C23 C21 C37 C38 166.2(7) . . . . ?
C20 C21 C37 C38 -67.0(8) . . . . ?
C92 C93 C94 C95 -167.6(6) . . . . ?
C92 C93 C94 C89 -51.7(7) . . . . ?
C92 C93 C94 C96 66.7(7) . . . . ?
C90 C89 C94 C95 170.5(6) . . . . ?
C90 C89 C94 C93 51.8(7) . . . . ?
C90 C89 C94 C96 -69.9(7) . . . . ?
C97 C96 C94 C95 -75.0(8) . . . . ?
C97 C96 C94 C93 49.9(8) . . . . ?
C97 C96 C94 C89 169.4(6) . . . . ?
C2 C28 C41 C42 170.6(6) . . . . ?
C27 C28 C41 C42 -63.5(8) . . . . ?
C94 C96 C97 O25 38.7(10) . . . . ?
C94 C96 C97 O26 -149.0(8) . . . . ?
O32 C124 C123 C121 -108.5(8) . . . . ?
O31 C124 C123 C121 71.7(9) . . . . ?
C116 C121 C123 C124 66.2(8) . . . . ?
C120 C121 C123 C124 -175.3(7) . . . . ?
C122 C121 C123 C124 -55.0(9) . . . . ?
C116 C121 C122 N4 -156.8(6) . . . . ?
C123 C121 C122 N4 -37.0(9) . . . . ?
C120 C121 C122 N4 81.1(8) . . . . ?
C89 C90 C91 C92 55.1(8) . . . . ?
C93 C92 C91 C90 -56.1(8) . . . . ?
C93 C94 C95 N1 -49.4(7) . . . . ?
C89 C94 C95 N1 -167.0(5) . . . . ?
C96 C94 C95 N1 76.6(7) . . . . ?
C7 C29 C30 C31 -58.4(10) . . . . ?
C28 C41 C42 C43 -72.9(10) . . . . ?
C123 C121 C116 C117 169.0(7) . . . . ?
C120 C121 C116 C117 53.2(9) . . . . ?
C122 C121 C116 C117 -68.7(9) . . . . ?
C116 C121 C120 C119 -52.7(9) . . . . ?
C123 C121 C120 C119 -169.4(7) . . . . ?
C122 C121 C120 C119 69.2(9) . . . . ?
C117 C118 C119 C120 -54.4(10) . . . . ?
C121 C120 C119 C118 53.1(10) . . . . ?
C21 C37 C38 C39 178.9(9) . . . . ?
C119 C118 C117 C116 52.8(10) . . . . ?
C121 C116 C117 C118 -52.8(10) . . . . ?
C37 C38 C39 C40 61.4(15) . . . . ?
C14 C33 C34 C35 172.4(8) . . . . ?
C29 C30 C31 C32 178.6(8) . . . . ?
C33 C34 C35 C36 -72.5(13) . . . . ?
C47 C46 C45 C50 1.8(9) . . . . ?
C72 C46 C45 C50 -179.4(5) . . . . ?
O24 C70 C71 C66 -178.3(6) . . . . ?
C69 C70 C71 C66 2.3(9) . . . . ?
O24 C70 C71 C72 3.0(9) . . . . ?
C69 C70 C71 C72 -176.4(6) . . . . ?
O16 C54 C55 O17 -1.4(9) . . . . ?
C53 C54 C55 O17 -178.5(6) . . . . ?
O16 C54 C55 C56 177.8(5) . . . . ?
C53 C54 C55 C56 0.7(9) . . . . ?
C52 C57 C56 O18 178.5(5) . . . . ?
C58 C57 C56 O18 -4.5(8) . . . . ?
C52 C57 C56 C55 -2.5(9) . . . . ?
C58 C57 C56 C55 174.5(5) . . . . ?
C54 C55 C56 O18 -178.7(5) . . . . ?
O17 C55 C56 O18 0.5(9) . . . . ?
C54 C55 C56 C57 2.3(9) . . . . ?
O17 C55 C56 C57 -178.5(5) . . . . ?
C59 C64 C65 C67 81.7(7) . . . . ?
C63 C64 C65 C67 -97.8(7) . . . . ?
C59 C64 C65 C81 -47.3(8) . . . . ?
C63 C64 C65 C81 133.2(6) . . . . ?
C70 C71 C66 C67 -2.6(9) . . . . ?
C72 C71 C66 C67 176.0(6) . . . . ?
C60 C61 C62 O20 178.4(6) . . . . ?
O19 C61 C62 O20 -2.5(9) . . . . ?
C60 C61 C62 C63 0.1(10) . . . . ?
O19 C61 C62 C63 179.2(5) . . . . ?
C63 C64 C59 C60 -2.5(9) . . . . ?
C65 C64 C59 C60 178.0(6) . . . . ?
C56 C57 C52 C53 -0.1(9) . . . . ?
C58 C57 C52 C53 -177.0(6) . . . . ?
C46 C45 C50 C49 -1.7(9) . . . . ?
C46 C45 C50 C51 -179.2(5) . . . . ?
O22 C68 C69 O23 0.6(9) . . . . ?
C67 C68 C69 O23 178.5(6) . . . . ?
O22 C68 C69 C70 178.9(6) . . . . ?
C67 C68 C69 C70 -3.2(9) . . . . ?
O24 C70 C69 O23 -0.5(8) . . . . ?
C71 C70 C69 O23 178.9(5) . . . . ?
O24 C70 C69 C68 -178.9(5) . . . . ?
C71 C70 C69 C68 0.6(9) . . . . ?
O14 C48 C47 O13 -1.8(9) . . . . ?
C49 C48 C47 O13 -179.3(5) . . . . ?
O14 C48 C47 C46 177.5(5) . . . . ?
C49 C48 C47 C46 0.0(9) . . . . ?
C45 C46 C47 C48 -0.9(9) . . . . ?
C72 C46 C47 C48 -179.7(6) . . . . ?
C45 C46 C47 O13 178.4(5) . . . . ?
C72 C46 C47 O13 -0.4(8) . . . . ?
C47 C46 C72 C85 -132.2(6) . . . . ?
C45 C46 C72 C85 49.0(8) . . . . ?
C47 C46 C72 C71 99.1(7) . . . . ?
C45 C46 C72 C71 -79.7(7) . . . . ?
C66 C71 C72 C85 -32.6(8) . . . . ?
C70 C71 C72 C85 146.0(6) . . . . ?
C66 C71 C72 C46 95.7(7) . . . . ?
C70 C71 C72 C46 -85.7(7) . . . . ?
C55 C54 C53 C52 -3.2(9) . . . . ?
O16 C54 C53 C52 180.0(6) . . . . ?
C55 C54 C53 C51 178.7(5) . . . . ?
O16 C54 C53 C51 1.9(9) . . . . ?
C57 C52 C53 C54 3.0(9) . . . . ?
C57 C52 C53 C51 -179.0(5) . . . . ?
C62 C61 C60 C59 -0.8(9) . . . . ?
O19 C61 C60 C59 -179.9(5) . . . . ?
C62 C61 C60 C58 178.2(6) . . . . ?
O19 C61 C60 C58 -0.8(9) . . . . ?
C64 C59 C60 C61 2.1(9) . . . . ?
C64 C59 C60 C58 -177.0(5) . . . . ?
C45 C50 C49 O15 -174.7(5) . . . . ?
C51 C50 C49 O15 2.8(9) . . . . ?
C45 C50 C49 C48 0.7(9) . . . . ?
C51 C50 C49 C48 178.3(5) . . . . ?
C47 C48 C49 C50 0.1(9) . . . . ?
O14 C48 C49 C50 -177.2(5) . . . . ?
C47 C48 C49 O15 175.5(6) . . . . ?
O14 C48 C49 O15 -1.9(9) . . . . ?
C54 C53 C51 C73 -149.8(6) . . . . ?
C52 C53 C51 C73 32.2(8) . . . . ?
C54 C53 C51 C50 81.7(7) . . . . ?
C52 C53 C51 C50 -96.3(7) . . . . ?
C45 C50 C51 C53 77.2(7) . . . . ?
C49 C50 C51 C53 -100.3(6) . . . . ?
C45 C50 C51 C73 -51.6(8) . . . . ?
C49 C50 C51 C73 130.9(6) . . . . ?
C46 C72 C85 C86 59.3(8) . . . . ?
C71 C72 C85 C86 -173.0(6) . . . . ?
C100 C101 C102 C103 56.8(7) . . . . ?
C104 C103 C102 C101 -167.0(5) . . . . ?
C105 C103 C102 C101 66.7(7) . . . . ?
C98 C103 C102 C101 -52.9(7) . . . . ?
C71 C66 C67 C68 0.1(9) . . . . ?
C71 C66 C67 C65 178.2(6) . . . . ?
O22 C68 C67 C66 -179.2(5) . . . . ?
C69 C68 C67 C66 2.8(9) . . . . ?
O22 C68 C67 C65 2.7(9) . . . . ?
C69 C68 C67 C65 -175.3(6) . . . . ?
C81 C65 C67 C66 35.6(8) . . . . ?
C64 C65 C67 C66 -92.1(7) . . . . ?
C81 C65 C67 C68 -146.3(6) . . . . ?
C64 C65 C67 C68 85.9(7) . . . . ?
C59 C64 C63 O21 -179.4(6) . . . . ?
C65 C64 C63 O21 0.1(9) . . . . ?
C59 C64 C63 C62 1.7(9) . . . . ?
C65 C64 C63 C62 -178.8(6) . . . . ?
O20 C62 C63 O21 2.1(9) . . . . ?
C61 C62 C63 O21 -179.5(6) . . . . ?
O20 C62 C63 C64 -178.9(6) . . . . ?
C61 C62 C63 C64 -0.6(9) . . . . ?
C53 C51 C73 C74 173.6(5) . . . . ?
C50 C51 C73 C74 -59.5(7) . . . . ?
C61 C60 C58 C77 -132.2(6) . . . . ?
C59 C60 C58 C77 46.8(8) . . . . ?
C61 C60 C58 C57 98.4(7) . . . . ?
C59 C60 C58 C57 -82.6(7) . . . . ?
C52 C57 C58 C77 -32.1(8) . . . . ?
C56 C57 C58 C77 151.1(6) . . . . ?
C52 C57 C58 C60 95.8(7) . . . . ?
C56 C57 C58 C60 -81.0(7) . . . . ?
C102 C103 C98 C99 51.8(7) . . . . ?
C104 C103 C98 C99 170.2(6) . . . . ?
C105 C103 C98 C99 -69.6(7) . . . . ?
C103 C98 C99 C100 -53.9(8) . . . . ?
C102 C103 C104 N2 -53.1(7) . . . . ?
C105 C103 C104 N2 72.8(7) . . . . ?
C98 C103 C104 N2 -169.5(5) . . . . ?
C67 C65 C81 C82 173.3(6) . . . . ?
C64 C65 C81 C82 -60.1(8) . . . . ?
O27 C106 C105 C103 54.7(9) . . . . ?
O28 C106 C105 C103 -122.6(7) . . . . ?
C102 C103 C105 C106 47.4(8) . . . . ?
C104 C103 C105 C106 -78.3(7) . . . . ?
C98 C103 C105 C106 166.5(6) . . . . ?
C60 C58 C77 C78 167.8(6) . . . . ?
C57 C58 C77 C78 -65.3(8) . . . . ?
C98 C99 C100 C101 53.5(8) . . . . ?
C102 C101 C100 C99 -55.3(8) . . . . ?
C51 C73 C74 C75 -167.9(6) . . . . ?
C73 C74 C75 C76 -173.2(7) . . . . ?
C65 C81 C82 C83 -175.7(11) . . . . ?
C72 C85 C86 C87 62.7(11) . . . . ?
C58 C77 C78 C79 -68.9(10) . . . . ?
C77 C78 C79 C80 -163.2(10) . . . . ?
C85 C86 C87 C88 174.7(12) . . . . ?
O29 C115 C114 C112 -130.1(9) . . . . ?
O30 C115 C114 C112 50.7(12) . . . . ?
C113 C112 C114 C115 -75.9(12) . . . . ?
C111 C112 C114 C115 48.2(12) . . . . ?
C107 C112 C114 C115 162.8(10) . . . . ?
C107 C108 C109 C110 -58.4(16) . . . . ?
C111 C112 C113 N3 -74.9(15) . . . . ?
C114 C112 C113 N3 48.8(18) . . . . ?
C107 C112 C113 N3 169.4(13) . . . . ?
C113 C112 C111 C110 -61.6(14) . . . . ?
C114 C112 C111 C110 172.6(10) . . . . ?
C107 C112 C111 C110 56.4(14) . . . . ?
C108 C109 C110 C111 65.6(15) . . . . ?
C112 C111 C110 C109 -65.4(15) . . . . ?
C113 C112 C107 C108 72.5(16) . . . . ?
C111 C112 C107 C108 -46.3(14) . . . . ?
C114 C112 C107 C108 -163.7(11) . . . . ?
C109 C108 C107 C112 45.4(15) . . . . ?
C41 C42 C43 C44 -167.3(11) . . . . ?
C81 C82 C83 C84 24(3) . . . . ?
