#------------------------------------------------------------------------------
#$Date: 2019-07-03 13:24:39 +0300 (Wed, 03 Jul 2019) $
#$Revision: 216710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548247.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_1548247
loop_
_publ_author_name
'Wataru Makiguchi'
'Junki Tanabe'
'Hidekazu Yamada'
'Hiroki Iida'
'Daisuke Taura'
'Naoki Ousaka'
'Eiji Yashima'
_publ_contact_author_email       yashima@apchem.nagoya-u.ac.jp
_publ_contact_author_fax         +81-52-789-3185
_publ_contact_author_name        'Eiji Yashima'
_publ_contact_author_phone       +81-52-789-4495
_publ_section_title
;
 Chirality- and sequence-selective successive self-sorting via specific
 homo- and complementary-duplex formations
;
_journal_name_full               'Nature Communications'
_journal_page_first              7236
_journal_paper_doi               10.1038/ncomms8236
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C76.5 H58 N2 O6'
_chemical_formula_weight         1101.25
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.130(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.650(5)
_cell_length_b                   30.179(11)
_cell_length_c                   16.608(6)
_cell_measurement_reflns_used    15864
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.0032
_cell_volume                     5914(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Yadokari-XG 2009'
_computing_publication_material  'Yadokari-XG 2009'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir2004
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43813
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1603
_refine_ls_number_reflns         18248
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.1239
_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)+(0.1350P)²+4.6051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2942
_refine_ls_wR_factor_ref         0.3296
_reflns_number_gt                12226
_reflns_number_total             18248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms8236-s3.cif
_cod_data_source_block           ss2ah
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 

2019-07-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C153 H116 N4 O12'
_cod_original_formula_weight         2202.50
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1548247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2826(13) 0.3703(3) 0.2555(10) 0.132(5) Uani 1 1 d D . .
H104 H 0.2022 0.3783 0.2366 0.198 Uiso 1 1 calc . . .
H105 H 0.3173 0.3851 0.2187 0.198 Uiso 1 1 calc . . .
H106 H 0.3210 0.3796 0.3156 0.198 Uiso 1 1 calc . . .
C2 C 0.2932(8) 0.3227(3) 0.2493(6) 0.078(3) Uani 1 1 d D . .
C3 C 0.2663(9) 0.2987(4) 0.3091(6) 0.097(3) Uani 1 1 d D . .
H1 H 0.2471 0.3132 0.3527 0.116 Uiso 1 1 calc R . .
C4 C 0.2674(12) 0.2529(5) 0.3052(9) 0.132(5) Uani 1 1 d D . .
H2 H 0.2451 0.2355 0.3441 0.158 Uiso 1 1 calc R . .
C5 C 0.3018(12) 0.2329(3) 0.2435(10) 0.130(6) Uani 1 1 d D . .
H3 H 0.3043 0.2015 0.2411 0.156 Uiso 1 1 calc R . .
C6 C 0.3318(10) 0.2571(4) 0.1865(8) 0.123(5) Uani 1 1 d D . .
H4 H 0.3564 0.2427 0.1455 0.147 Uiso 1 1 calc R . .
C7 C 0.3266(9) 0.3029(3) 0.1881(7) 0.092(3) Uani 1 1 d D . .
H5 H 0.3457 0.3203 0.1476 0.110 Uiso 1 1 calc R . .
C8 C 0.7448(14) 0.6538(5) 0.2639(11) 0.189(10) Uani 1 1 d D . .
H107 H 0.6689 0.6419 0.2533 0.283 Uiso 1 1 calc R . .
H108 H 0.7936 0.6480 0.3239 0.283 Uiso 1 1 calc R . .
H109 H 0.7770 0.6395 0.2249 0.283 Uiso 1 1 calc R . .
C9 C 0.7374(11) 0.7010(6) 0.2485(10) 0.190(8) Uani 1 1 d DU . .
C10 C 0.8300(19) 0.7240(7) 0.3026(19) 0.34(2) Uani 1 1 d DU . .
H6 H 0.8931 0.7089 0.3425 0.411 Uiso 1 1 calc R . .
C11 C 0.828(3) 0.7701(7) 0.2967(18) 0.322(15) Uani 1 1 d DU . .
H7 H 0.8790 0.7878 0.3411 0.387 Uiso 1 1 calc R . .
C12 C 0.749(3) 0.7892(7) 0.223(2) 0.336(14) Uani 1 1 d DU . .
H8 H 0.7578 0.8193 0.2104 0.403 Uiso 1 1 calc R . .
C13 C 0.660(2) 0.7658(7) 0.1705(17) 0.285(13) Uani 1 1 d DU . .
H9 H 0.5988 0.7807 0.1276 0.343 Uiso 1 1 calc R . .
C14 C 0.6569(15) 0.7203(7) 0.1791(12) 0.221(9) Uani 1 1 d DU . .
H10 H 0.6005 0.7030 0.1378 0.265 Uiso 1 1 calc R . .
C15 C 0.421(2) 0.0498(10) 0.3783(15) 0.330(15) Uani 1 1 d DU . .
H110 H 0.4871 0.0325 0.4131 0.495 Uiso 1 1 calc R . .
H111 H 0.3883 0.0647 0.4164 0.495 Uiso 1 1 calc R . .
H112 H 0.4439 0.0720 0.3448 0.495 Uiso 1 1 calc R . .
C16 C 0.3361(12) 0.0202(6) 0.3193(9) 0.162(6) Uani 1 1 d DU . .
C17 C 0.3577(11) 0.0123(5) 0.2452(9) 0.146(6) Uani 1 1 d D . .
H11 H 0.4290 0.0195 0.2418 0.175 Uiso 1 1 calc R . .
C18 C 0.2720(15) -0.0065(6) 0.1755(9) 0.169(7) Uani 1 1 d D . .
H12 H 0.2878 -0.0198 0.1293 0.203 Uiso 1 1 calc R . .
C19 C 0.1622(14) -0.0050(7) 0.1758(9) 0.174(8) Uani 1 1 d D . .
H13 H 0.1000 -0.0095 0.1233 0.208 Uiso 1 1 calc R . .
C20 C 0.1425(12) 0.0025(7) 0.2492(11) 0.186(9) Uani 1 1 d D . .
H14 H 0.0685 -0.0014 0.2504 0.223 Uiso 1 1 calc R . .
C21 C 0.2301(13) 0.0158(7) 0.3223(10) 0.173(7) Uani 1 1 d DU . .
H15 H 0.2171 0.0218 0.3741 0.208 Uiso 1 1 calc R . .
C22 C 0.7617(10) 0.6365(4) 1.6309(8) 0.096(3) Uani 1 1 d . . .
H113 H 0.8115 0.6241 1.6834 0.115 Uiso 1 1 calc R . .
C23 C 0.6990(8) 0.6523(4) 1.5648(6) 0.074(3) Uani 1 1 d . . .
C24 C 0.6263(8) 0.6699(3) 1.4842(6) 0.074(3) Uani 1 1 d . . .
C25 C 0.5266(8) 0.6492(3) 1.4367(5) 0.072(2) Uani 1 1 d . . .
H16 H 0.5068 0.6224 1.4578 0.086 Uiso 1 1 calc R . .
C26 C 0.4549(8) 0.6662(4) 1.3598(5) 0.074(3) Uani 1 1 d . . .
H17 H 0.3866 0.6510 1.3286 0.089 Uiso 1 1 calc R . .
C27 C 0.4808(9) 0.7053(4) 1.3270(6) 0.079(3) Uani 1 1 d . . .
C28 C 0.5815(9) 0.7273(4) 1.3777(6) 0.083(3) Uani 1 1 d . . .
H18 H 0.5988 0.7553 1.3590 0.100 Uiso 1 1 calc R . .
C29 C 0.6543(9) 0.7097(4) 1.4525(6) 0.084(3) Uani 1 1 d . . .
H19 H 0.7238 0.7243 1.4833 0.101 Uiso 1 1 calc R . .
C30 C 0.4045(10) 0.7258(4) 1.2444(6) 0.104(4) Uani 1 1 d . . .
C31 C 0.3763(16) 0.7700(4) 1.2417(8) 0.184(10) Uani 1 1 d . . .
H20 H 0.4092 0.7883 1.2908 0.221 Uiso 1 1 calc R . .
C32 C 0.2991(16) 0.7872(5) 1.1662(10) 0.182(8) Uani 1 1 d U . .
H21 H 0.2792 0.8176 1.1642 0.218 Uiso 1 1 calc R . .
C33 C 0.2505(13) 0.7615(4) 1.0941(8) 0.152(7) Uani 1 1 d U . .
H22 H 0.1992 0.7744 1.0428 0.183 Uiso 1 1 calc R . .
C34 C 0.2758(11) 0.7167(3) 1.0957(6) 0.101(4) Uani 1 1 d . . .
C35 C 0.3524(9) 0.6990(3) 1.1689(6) 0.079(3) Uani 1 1 d . . .
C36 C 0.3791(9) 0.6492(3) 1.1723(5) 0.066(2) Uani 1 1 d . . .
O1 O 0.2866(5) 0.6262(2) 1.1627(4) 0.0736(17) Uani 1 1 d . . .
H117 H 0.2984 0.5993 1.1564 0.110 Uiso 1 1 calc R . .
O2 O 0.4702(5) 0.63507(18) 1.1792(3) 0.0669(15) Uani 1 1 d . . .
C37 C 0.2257(9) 0.6912(3) 1.0128(5) 0.068(2) Uani 1 1 d . . .
C38 C 0.1098(7) 0.6918(3) 0.9667(5) 0.0561(19) Uani 1 1 d . . .
H23 H 0.0637 0.7098 0.9877 0.067 Uiso 1 1 calc R . .
C39 C 0.0582(6) 0.6681(2) 0.8927(4) 0.0493(17) Uani 1 1 d . . .
H24 H -0.0215 0.6692 0.8630 0.059 Uiso 1 1 calc R . .
C40 C 0.1286(7) 0.6417(2) 0.8621(4) 0.0469(17) Uani 1 1 d . . .
C41 C 0.2437(7) 0.6405(3) 0.9051(5) 0.062(2) Uani 1 1 d . . .
H25 H 0.2904 0.6232 0.8834 0.075 Uiso 1 1 calc R . .
C42 C 0.2906(8) 0.6645(3) 0.9799(6) 0.071(2) Uani 1 1 d . . .
H26 H 0.3701 0.6629 1.0103 0.085 Uiso 1 1 calc R . .
C43 C 0.0779(6) 0.6177(3) 0.7804(5) 0.056(2) Uani 1 1 d . . .
C44 C 0.0478(7) 0.5977(3) 0.7121(5) 0.059(2) Uani 1 1 d . . .
C45 C 0.0153(6) 0.5755(3) 0.6307(4) 0.0508(18) Uani 1 1 d . . .
C46 C 0.0345(9) 0.5311(3) 0.6235(6) 0.077(3) Uani 1 1 d . . .
H27 H 0.0671 0.5139 0.6744 0.092 Uiso 1 1 calc R . .
C47 C 0.0076(9) 0.5110(3) 0.5441(5) 0.069(3) Uani 1 1 d . . .
H28 H 0.0198 0.4800 0.5414 0.083 Uiso 1 1 calc R . .
C48 C -0.0363(7) 0.5346(3) 0.4691(4) 0.0526(19) Uani 1 1 d . . .
C49 C -0.0562(6) 0.5796(3) 0.4747(5) 0.0531(18) Uani 1 1 d . . .
H29 H -0.0855 0.5966 0.4232 0.064 Uiso 1 1 calc R . .
C50 C -0.0343(6) 0.6002(3) 0.5535(4) 0.0517(18) Uani 1 1 d . . .
H30 H -0.0523 0.6306 0.5559 0.062 Uiso 1 1 calc R . .
C51 C -0.0598(6) 0.5110(3) 0.3865(5) 0.0504(18) Uani 1 1 d . . .
O3 O -0.0861(5) 0.47091(19) 0.3825(4) 0.0665(15) Uani 1 1 d . . .
N1 N -0.0485(5) 0.5333(2) 0.3199(4) 0.0534(15) Uani 1 1 d . . .
H121 H -0.0375 0.5621 0.3241 0.064 Uiso 1 1 calc R . .
C52 C -0.0541(7) 0.5104(3) 0.2401(4) 0.0521(18) Uani 1 1 d . . .
H82 H -0.0933 0.4813 0.2368 0.063 Uiso 1 1 calc R . .
C53 C 0.0653(7) 0.5019(3) 0.2395(5) 0.0552(19) Uani 1 1 d . . .
H83 H 0.0999 0.5309 0.2333 0.066 Uiso 1 1 calc R . .
C54 C 0.0553(7) 0.4728(3) 0.1615(5) 0.059(2) Uani 1 1 d . . .
H84 H 0.1317 0.4660 0.1612 0.070 Uiso 1 1 calc R . .
H85 H 0.0178 0.4444 0.1652 0.070 Uiso 1 1 calc R . .
C55 C -0.0139(8) 0.4971(3) 0.0789(5) 0.067(2) Uani 1 1 d . . .
H86 H -0.0238 0.4776 0.0288 0.081 Uiso 1 1 calc R . .
H87 H 0.0282 0.5238 0.0728 0.081 Uiso 1 1 calc R . .
C56 C -0.1316(7) 0.5112(3) 0.0782(5) 0.070(2) Uani 1 1 d . . .
H88 H -0.1702 0.5296 0.0265 0.084 Uiso 1 1 calc R . .
H89 H -0.1784 0.4845 0.0751 0.084 Uiso 1 1 calc R . .
C57 C -0.1202(6) 0.5378(3) 0.1600(5) 0.0550(19) Uani 1 1 d . . .
H90 H -0.0799 0.5660 0.1604 0.066 Uiso 1 1 calc R . .
H91 H -0.1963 0.5449 0.1605 0.066 Uiso 1 1 calc R . .
N2 N 0.1376(5) 0.4809(2) 0.3210(4) 0.0551(16) Uani 1 1 d . . .
H122 H 0.1326 0.4521 0.3273 0.066 Uiso 1 1 calc R . .
C58 C 0.2108(6) 0.5044(3) 0.3861(5) 0.0522(18) Uani 1 1 d . . .
O4 O 0.2298(5) 0.5433(2) 0.3797(4) 0.0747(17) Uani 1 1 d . . .
C59 C 0.2657(7) 0.4809(3) 0.4699(5) 0.063(2) Uani 1 1 d . . .
C60 C 0.2925(9) 0.4368(3) 0.4761(5) 0.080(3) Uani 1 1 d . . .
H31 H 0.2767 0.4194 0.4254 0.096 Uiso 1 1 calc R . .
C61 C 0.3428(11) 0.4176(4) 0.5570(7) 0.107(4) Uani 1 1 d . . .
H32 H 0.3610 0.3870 0.5611 0.128 Uiso 1 1 calc R . .
C62 C 0.3414(11) 0.4865(5) 0.6231(6) 0.109(4) Uani 1 1 d . . .
H33 H 0.3573 0.5045 0.6730 0.130 Uiso 1 1 calc R . .
C63 C 0.2933(11) 0.5055(4) 0.5442(6) 0.104(4) Uani 1 1 d . . .
H34 H 0.2785 0.5364 0.5402 0.124 Uiso 1 1 calc R . .
C64 C 0.3676(9) 0.4428(5) 0.6332(6) 0.099(4) Uani 1 1 d . . .
C65 C 0.4109(10) 0.4210(5) 0.7144(7) 0.103(4) Uani 1 1 d . . .
C66 C 0.4464(9) 0.4042(4) 0.7836(7) 0.089(3) Uani 1 1 d . A .
C67 C 0.4889(8) 0.3815(4) 0.8706(7) 0.084(3) Uani 1 1 d . . .
C68B C 0.4283(18) 0.3903(8) 0.9141(12) 0.096(7) Uani 0.543(11) 1 d P A 2
H35 H 0.3678 0.4110 0.8961 0.115 Uiso 0.543(11) 1 calc PR A 2
C69B C 0.4582(12) 0.3665(7) 0.9916(10) 0.084(7) Uani 0.543(11) 1 d P A 2
H36 H 0.4092 0.3686 1.0234 0.101 Uiso 0.543(11) 1 calc PR A 2
C70 C 0.5603(8) 0.3385(3) 1.0277(6) 0.074(3) Uani 1 1 d . . .
C71B C 0.6132(15) 0.3341(6) 0.9645(11) 0.080(5) Uani 0.543(11) 1 d P A 2
H37 H 0.6752 0.3142 0.9774 0.096 Uiso 0.543(11) 1 calc PR A 2
C72B C 0.5814(19) 0.3568(7) 0.8851(11) 0.091(6) Uani 0.543(11) 1 d P A 2
H38 H 0.6212 0.3547 0.8464 0.109 Uiso 0.543(11) 1 calc PR A 2
C71A C 0.5621(12) 0.3992(7) 0.9406(10) 0.056(5) Uani 0.457(11) 1 d P A 1
H39 H 0.5866 0.4285 0.9356 0.067 Uiso 0.457(11) 1 calc PR A 1
C72A C 0.6063(15) 0.3799(6) 1.0194(11) 0.057(5) Uani 0.457(11) 1 d P A 1
H92 H 0.6647 0.3935 1.0661 0.068 Uiso 0.457(11) 1 calc PR A 1
C73A C 0.4815(18) 0.3167(7) 0.9672(12) 0.070(6) Uani 0.457(11) 1 d P A 1
H40 H 0.4534 0.2889 0.9777 0.084 Uiso 0.457(11) 1 calc PR A 1
C74A C 0.4417(15) 0.3370(8) 0.8867(11) 0.068(6) Uani 0.457(11) 1 d P A 1
H41 H 0.3838 0.3229 0.8404 0.082 Uiso 0.457(11) 1 calc PR A 1
C75 C 0.5995(8) 0.3155(3) 1.1131(6) 0.076(3) Uani 1 1 d . A .
C76 C 0.6039(9) 0.3369(3) 1.1905(6) 0.072(3) Uani 1 1 d . . .
C77 C 0.6302(8) 0.3135(3) 1.2670(6) 0.073(2) Uani 1 1 d . A .
C78 C 0.6523(10) 0.2688(3) 1.2675(7) 0.093(3) Uani 1 1 d . . .
H42 H 0.6663 0.2524 1.3191 0.111 Uiso 1 1 calc R A .
C79 C 0.6543(10) 0.2476(3) 1.1960(8) 0.095(3) Uani 1 1 d . A .
H43 H 0.6760 0.2173 1.1991 0.114 Uiso 1 1 calc R . .
C80 C 0.6244(9) 0.2705(4) 1.1173(7) 0.086(3) Uani 1 1 d . . .
H44 H 0.6211 0.2552 1.0666 0.103 Uiso 1 1 calc R A .
C81 C 0.5804(9) 0.3846(3) 1.1865(6) 0.075(3) Uani 1 1 d . A .
O5 O 0.4901(5) 0.40030(19) 1.1859(3) 0.0651(14) Uani 1 1 d . . .
O6 O 0.6616(6) 0.4102(2) 1.1838(7) 0.113(3) Uani 1 1 d . . .
H118 H 0.6387 0.4365 1.1762 0.169 Uiso 1 1 calc R A .
C82 C 0.6251(8) 0.3342(3) 1.3481(6) 0.071(2) Uani 1 1 d . . .
C83 C 0.6778(9) 0.3743(4) 1.3804(7) 0.086(3) Uani 1 1 d . A .
H45 H 0.7123 0.3911 1.3482 0.103 Uiso 1 1 calc R . .
C84 C 0.6797(8) 0.3893(3) 1.4576(6) 0.079(3) Uani 1 1 d . . .
H46 H 0.7208 0.4156 1.4808 0.095 Uiso 1 1 calc R A .
C85 C 0.6238(8) 0.3676(4) 1.5041(6) 0.076(3) Uani 1 1 d . A .
C86 C 0.5670(9) 0.3284(3) 1.4710(6) 0.078(3) Uani 1 1 d . . .
H47 H 0.5289 0.3128 1.5021 0.094 Uiso 1 1 calc R A .
C87 C 0.5659(7) 0.3125(3) 1.3941(5) 0.065(2) Uani 1 1 d . A .
H48 H 0.5246 0.2862 1.3711 0.078 Uiso 1 1 calc R . .
C88 C 0.6349(9) 0.3820(4) 1.5892(8) 0.088(3) Uani 1 1 d . . .
C89 C 0.6419(11) 0.3943(5) 1.6584(8) 0.118(5) Uani 1 1 d . A .
H114 H 0.6475 0.4042 1.7141 0.142 Uiso 1 1 calc R . .
C90 C -0.0743(11) 0.3807(5) -0.1387(7) 0.112(4) Uani 1 1 d . . .
H115 H -0.0819 0.3908 -0.1947 0.134 Uiso 1 1 calc R . .
C91 C -0.0651(9) 0.3682(4) -0.0701(6) 0.090(3) Uani 1 1 d . . .
C92 C -0.0535(9) 0.3502(4) 0.0141(6) 0.075(3) Uani 1 1 d . . .
C93 C -0.1165(8) 0.3694(3) 0.0592(5) 0.072(3) Uani 1 1 d . . .
H49 H -0.1630 0.3945 0.0365 0.086 Uiso 1 1 calc R . .
C94 C -0.1099(8) 0.3507(3) 0.1396(6) 0.068(2) Uani 1 1 d . . .
H50 H -0.1543 0.3634 0.1692 0.082 Uiso 1 1 calc R . .
C95 C -0.0419(8) 0.3151(3) 0.1759(5) 0.067(2) Uani 1 1 d . . .
C96 C 0.0213(8) 0.2975(3) 0.1302(5) 0.068(2) Uani 1 1 d . . .
H51 H 0.0697 0.2730 0.1539 0.081 Uiso 1 1 calc R . .
C97 C 0.0162(8) 0.3143(4) 0.0512(6) 0.081(3) Uani 1 1 d . . .
H52 H 0.0607 0.3012 0.0221 0.097 Uiso 1 1 calc R . .
C98 C -0.0376(9) 0.2949(3) 0.2581(5) 0.067(2) Uani 1 1 d . . .
C99 C -0.0486(9) 0.2496(3) 0.2618(6) 0.079(3) Uani 1 1 d . . .
H53 H -0.0626 0.2321 0.2115 0.095 Uiso 1 1 calc R . .
C100 C -0.0390(10) 0.2293(3) 0.3401(6) 0.089(3) Uani 1 1 d . . .
H54 H -0.0441 0.1980 0.3428 0.106 Uiso 1 1 calc R . .
C101 C -0.0225(10) 0.2539(3) 0.4121(6) 0.086(3) Uani 1 1 d . . .
H55 H -0.0198 0.2396 0.4637 0.103 Uiso 1 1 calc R . .
C102 C -0.0094(8) 0.2997(3) 0.4118(5) 0.069(2) Uani 1 1 d . B .
C103 C -0.0207(7) 0.3204(3) 0.3315(5) 0.057(2) Uani 1 1 d . . .
C104 C -0.0068(8) 0.3692(3) 0.3292(5) 0.056(2) Uani 1 1 d . . .
O7 O -0.0979(5) 0.39092(19) 0.3283(4) 0.0731(16) Uani 1 1 d . . .
H119 H -0.0850 0.4183 0.3308 0.110 Uiso 1 1 calc R . .
O8 O 0.0782(5) 0.38856(19) 0.3308(4) 0.0686(15) Uani 1 1 d . . .
C105 C 0.0172(8) 0.3254(3) 0.4923(5) 0.062(2) Uani 1 1 d . . .
C106 C -0.0661(19) 0.3324(6) 0.5289(10) 0.077(6) Uani 0.529(14) 1 d PU B 4
H93 H -0.1388 0.3199 0.4998 0.093 Uiso 0.529(14) 1 calc PR B 4
C107 C -0.050(2) 0.3576(8) 0.6089(10) 0.100(7) Uani 0.529(14) 1 d PU B 4
H56 H -0.1054 0.3621 0.6341 0.3(3) Uiso 0.529(14) 1 calc PR B 4
C108 C 0.0673(11) 0.3744(4) 0.6429(6) 0.094(4) Uani 1 1 d . . .
C109 C 0.1275(18) 0.3785(7) 0.5992(11) 0.089(7) Uani 0.529(14) 1 d P B 4
H57 H 0.1896 0.3985 0.6184 0.106 Uiso 0.529(14) 1 calc PR B 4
C110 C 0.1088(15) 0.3552(7) 0.5233(11) 0.078(6) Uani 0.529(14) 1 d P B 4
H58 H 0.1580 0.3594 0.4921 0.094 Uiso 0.529(14) 1 calc PR B 4
C111 C -0.039(2) 0.3562(7) 0.4991(13) 0.078(7) Uani 0.471(14) 1 d P B 3
H59 H -0.1042 0.3644 0.4510 0.094 Uiso 0.471(14) 1 calc PR B 3
C112 C -0.0121(19) 0.3794(8) 0.5737(12) 0.076(7) Uani 0.471(14) 1 d P B 3
H60 H -0.0619 0.4032 0.5724 0.091 Uiso 0.471(14) 1 calc PR B 3
C113 C 0.1482(18) 0.3318(8) 0.6375(12) 0.082(7) Uani 0.471(14) 1 d PU B 3
H61 H 0.2118 0.3231 0.6863 0.098 Uiso 0.471(14) 1 calc PR B 3
C114 C 0.1211(15) 0.3104(5) 0.5635(11) 0.064(5) Uani 0.471(14) 1 d PU B 3
H62 H 0.1659 0.2866 0.5561 0.077 Uiso 0.471(14) 1 calc PR B 3
C115 C 0.0980(11) 0.4013(4) 0.7226(6) 0.107(4) Uani 1 1 d . B .
C116 C 0.1300(12) 0.4188(4) 0.7908(6) 0.106(4) Uani 1 1 d . . .
C117 C 0.1662(10) 0.4417(4) 0.8716(6) 0.089(3) Uani 1 1 d . B .
C118 C 0.2137(14) 0.4180(4) 0.9464(7) 0.140(6) Uani 1 1 d . . .
H63 H 0.2153 0.3866 0.9422 0.168 Uiso 1 1 calc R B .
C119 C 0.2602(12) 0.4371(3) 1.0291(6) 0.105(4) Uani 1 1 d . B .
H64 H 0.2911 0.4192 1.0792 0.126 Uiso 1 1 calc R . .
C120 C 0.2593(6) 0.4821(3) 1.0347(5) 0.058(2) Uani 1 1 d . . .
C121 C 0.2072(8) 0.5080(4) 0.9612(5) 0.075(3) Uani 1 1 d . B .
H65 H 0.2003 0.5391 0.9656 0.090 Uiso 1 1 calc R . .
C122 C 0.1648(9) 0.4866(4) 0.8799(6) 0.082(3) Uani 1 1 d . . .
H66 H 0.1342 0.5042 0.8293 0.098 Uiso 1 1 calc R B .
C123 C 0.3086(7) 0.5071(3) 1.1180(5) 0.0550(19) Uani 1 1 d . B .
O9 O 0.2738(5) 0.54445(19) 1.1232(4) 0.0630(14) Uani 1 1 d . . .
N3 N 0.3890(5) 0.4876(2) 1.1812(4) 0.0484(14) Uani 1 1 d . . .
H123 H 0.4039 0.4596 1.1751 0.058 Uiso 1 1 calc R B .
C124 C 0.4553(6) 0.5102(3) 1.2615(4) 0.0486(17) Uani 1 1 d . B .
H94 H 0.4143 0.5379 1.2658 0.058 Uiso 1 1 calc R . .
C125 C 0.4726(6) 0.4822(3) 1.3422(4) 0.0550(19) Uani 1 1 d . . .
H95 H 0.3980 0.4727 1.3428 0.066 Uiso 1 1 calc R B .
H96 H 0.5166 0.4553 1.3405 0.066 Uiso 1 1 calc R . .
C126 C 0.5347(7) 0.5080(3) 1.4235(5) 0.062(2) Uani 1 1 d . B .
H97 H 0.5478 0.4887 1.4743 0.074 Uiso 1 1 calc R . .
H98 H 0.4871 0.5332 1.4280 0.074 Uiso 1 1 calc R . .
C127 C 0.6509(7) 0.5259(3) 1.4242(5) 0.065(2) Uani 1 1 d . . .
H99 H 0.6848 0.5456 1.4746 0.078 Uiso 1 1 calc R B .
H100 H 0.7034 0.5008 1.4297 0.078 Uiso 1 1 calc R . .
C128 C 0.6358(6) 0.5517(3) 1.3409(5) 0.0518(18) Uani 1 1 d . B .
H101 H 0.5918 0.5790 1.3392 0.062 Uiso 1 1 calc R . .
H102 H 0.7111 0.5604 1.3405 0.062 Uiso 1 1 calc R . .
C129 C 0.5742(6) 0.5234(3) 1.2611(5) 0.0538(19) Uani 1 1 d . . .
H103 H 0.6191 0.4957 1.2644 0.065 Uiso 1 1 calc R B .
N4 N 0.5639(5) 0.5471(2) 1.1809(4) 0.0472(14) Uani 1 1 d . B .
H124 H 0.5498 0.5757 1.1765 0.057 Uiso 1 1 calc R . .
C130 C 0.5761(7) 0.5251(3) 1.1147(5) 0.0550(19) Uani 1 1 d . . .
O10 O 0.6041(5) 0.48649(19) 1.1161(3) 0.0595(14) Uani 1 1 d . B .
C131 C 0.5467(6) 0.5505(2) 1.0310(5) 0.0511(18) Uani 1 1 d . B .
C132 C 0.5672(7) 0.5954(3) 1.0278(4) 0.055(2) Uani 1 1 d . . .
H67 H 0.6010 0.6117 1.0798 0.067 Uiso 1 1 calc R B .
C133 C 0.5380(7) 0.6167(3) 0.9483(5) 0.062(2) Uani 1 1 d . B .
H68 H 0.5542 0.6473 0.9463 0.075 Uiso 1 1 calc R . .
C134 C 0.4848(7) 0.5932(3) 0.8704(5) 0.059(2) Uani 1 1 d . . .
C135 C 0.4673(8) 0.5493(3) 0.8756(5) 0.067(2) Uani 1 1 d . B .
H69 H 0.4352 0.5327 0.8238 0.080 Uiso 1 1 calc R . .
C136 C 0.4948(8) 0.5276(3) 0.9544(6) 0.070(2) Uani 1 1 d . . .
H70 H 0.4780 0.4970 0.9557 0.084 Uiso 1 1 calc R B .
C137 C 0.4497(7) 0.6166(3) 0.7882(5) 0.062(2) Uani 1 1 d . B .
C138 C 0.4114(7) 0.6339(3) 0.7200(5) 0.059(2) Uani 1 1 d . . .
C139 C 0.3534(7) 0.6541(3) 0.6354(5) 0.059(2) Uani 1 1 d . B .
C140 C 0.2407(7) 0.6460(3) 0.5911(5) 0.065(2) Uani 1 1 d . . .
H71 H 0.2004 0.6263 0.6143 0.078 Uiso 1 1 calc R B .
C141 C 0.1855(8) 0.6666(3) 0.5124(5) 0.070(2) Uani 1 1 d . B .
H72 H 0.1070 0.6613 0.4825 0.084 Uiso 1 1 calc R . .
C142 C 0.2438(8) 0.6947(3) 0.4769(5) 0.070(3) Uani 1 1 d . . .
C143 C 0.3587(7) 0.7024(3) 0.5220(5) 0.063(2) Uani 1 1 d . B .
H73 H 0.3994 0.7215 0.4979 0.076 Uiso 1 1 calc R . .
C144 C 0.4142(7) 0.6827(3) 0.6010(5) 0.063(2) Uani 1 1 d . . .
H74 H 0.4923 0.6884 0.6318 0.076 Uiso 1 1 calc R B .
C145 C 0.1830(11) 0.7174(3) 0.3920(6) 0.098(4) Uani 1 1 d . B .
C146 C 0.1947(15) 0.7631(4) 0.3848(9) 0.170(8) Uani 1 1 d . . .
H75 H 0.2430 0.7793 0.4331 0.204 Uiso 1 1 calc R B .
C147 C 0.1380(17) 0.7848(5) 0.3097(10) 0.212(12) Uani 1 1 d . B .
H76 H 0.1423 0.8162 0.3077 0.255 Uiso 1 1 calc R . .
C148 C 0.0747(16) 0.7619(5) 0.2368(9) 0.186(10) Uani 1 1 d . . .
H77 H 0.0399 0.7776 0.1842 0.223 Uiso 1 1 calc R B .
C149 C 0.0604(10) 0.7158(4) 0.2384(6) 0.098(4) Uani 1 1 d . B .
C150 C 0.1164(8) 0.6940(3) 0.3178(5) 0.076(3) Uani 1 1 d . . .
C151 C 0.1045(9) 0.6441(3) 0.3227(5) 0.071(3) Uani 1 1 d . B .
O11 O 0.2023(6) 0.6251(2) 0.3379(4) 0.0772(18) Uani 1 1 d . . .
H120 H 0.1953 0.5975 0.3411 0.116 Uiso 1 1 calc R B .
O12 O 0.0187(5) 0.62549(19) 0.3176(3) 0.0642(15) Uani 1 1 d . . .
C152 C -0.0084(9) 0.6929(3) 0.1597(6) 0.077(3) Uani 1 1 d . . .
C153 C 0.0295(8) 0.6540(4) 0.1359(6) 0.083(3) Uani 1 1 d . B .
H78 H 0.0989 0.6415 0.1729 0.099 Uiso 1 1 calc R . .
C154 C -0.0331(7) 0.6321(3) 0.0570(5) 0.066(2) Uani 1 1 d . . .
H79 H -0.0045 0.6058 0.0410 0.080 Uiso 1 1 calc R B .
C155 C -0.1367(7) 0.6496(4) 0.0036(6) 0.073(3) Uani 1 1 d . B .
C156 C -0.1754(8) 0.6885(4) 0.0293(6) 0.080(3) Uani 1 1 d . . .
H80 H -0.2461 0.7006 -0.0065 0.097 Uiso 1 1 calc R B .
C157 C -0.1138(9) 0.7098(4) 0.1055(6) 0.084(3) Uani 1 1 d . B .
H81 H -0.1427 0.7361 0.1214 0.101 Uiso 1 1 calc R . .
C158 C -0.1982(8) 0.6293(4) -0.0767(6) 0.080(3) Uani 1 1 d . . .
C159 C -0.2480(10) 0.6122(5) -0.1429(8) 0.110(4) Uani 1 1 d . B .
H116 H -0.2884 0.5983 -0.1966 0.132 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H104 109.5 . .
C2 C1 H105 109.5 . .
H104 C1 H105 109.5 . .
C2 C1 H106 109.5 . .
H104 C1 H106 109.5 . .
H105 C1 H106 109.5 . .
C7 C2 C3 122.2(9) . .
C7 C2 C1 123.1(9) . .
C3 C2 C1 114.7(9) . .
C2 C3 C4 119.0(11) . .
C2 C3 H1 120.5 . .
C4 C3 H1 120.5 . .
C3 C4 C5 118.7(12) . .
C3 C4 H2 120.7 . .
C5 C4 H2 120.7 . .
C6 C5 C4 121.6(11) . .
C6 C5 H3 119.2 . .
C4 C5 H3 119.2 . .
C5 C6 C7 119.9(12) . .
C5 C6 H4 120.1 . .
C7 C6 H4 120.1 . .
C2 C7 C6 118.6(11) . .
C2 C7 H5 120.7 . .
C6 C7 H5 120.7 . .
C9 C8 H107 109.5 . .
C9 C8 H108 109.5 . .
H107 C8 H108 109.5 . .
C9 C8 H109 109.5 . .
H107 C8 H109 109.5 . .
H108 C8 H109 109.5 . .
C14 C9 C10 122.4(11) . .
C14 C9 C8 123.5(11) . .
C10 C9 C8 113.2(11) . .
C9 C10 C11 117.8(13) . .
C9 C10 H6 121.1 . .
C11 C10 H6 121.1 . .
C12 C11 C10 117.6(14) . .
C12 C11 H7 121.2 . .
C10 C11 H7 121.2 . .
C13 C12 C11 121.5(13) . .
C13 C12 H8 119.3 . .
C11 C12 H8 119.3 . .
C12 C13 C14 119.7(13) . .
C12 C13 H9 120.2 . .
C14 C13 H9 120.2 . .
C9 C14 C13 118.3(12) . .
C9 C14 H10 120.9 . .
C13 C14 H10 120.9 . .
C16 C15 H110 109.5 . .
C16 C15 H111 109.5 . .
H110 C15 H111 109.5 . .
C16 C15 H112 109.5 . .
H110 C15 H112 109.5 . .
H111 C15 H112 109.5 . .
C21 C16 C17 122.1(11) . .
C21 C16 C15 121.7(12) . .
C17 C16 C15 111.7(11) . .
C16 C17 C18 118.0(11) . .
C16 C17 H11 121.0 . .
C18 C17 H11 121.0 . .
C17 C18 C19 117.7(13) . .
C17 C18 H12 121.2 . .
C19 C18 H12 121.2 . .
C20 C19 C18 121.2(11) . .
C20 C19 H13 119.4 . .
C18 C19 H13 119.4 . .
C19 C20 C21 119.6(13) . .
C19 C20 H14 120.2 . .
C21 C20 H14 120.2 . .
C16 C21 C20 119.0(11) . .
C16 C21 H15 120.5 . .
C20 C21 H15 120.5 . .
C23 C22 H113 180.0 . .
C22 C23 C24 177.7(10) . .
C25 C24 C29 118.5(9) . .
C25 C24 C23 121.1(10) . .
C29 C24 C23 120.4(9) . .
C24 C25 C26 121.8(10) . .
C24 C25 H16 119.1 . .
C26 C25 H16 119.1 . .
C25 C26 C27 120.8(10) . .
C25 C26 H17 119.6 . .
C27 C26 H17 119.6 . .
C26 C27 C28 117.0(9) . .
C26 C27 C30 123.1(10) . .
C28 C27 C30 119.8(11) . .
C29 C28 C27 121.9(11) . .
C29 C28 H18 119.0 . .
C27 C28 H18 119.0 . .
C28 C29 C24 119.8(10) . .
C28 C29 H19 120.1 . .
C24 C29 H19 120.1 . .
C31 C30 C35 118.9(9) . .
C31 C30 C27 120.4(9) . .
C35 C30 C27 120.5(9) . .
C30 C31 C32 119.0(11) . .
C30 C31 H20 120.5 . .
C32 C31 H20 120.5 . .
C33 C32 C31 121.7(12) . .
C33 C32 H21 119.1 . .
C31 C32 H21 119.1 . .
C32 C33 C34 120.5(11) . .
C32 C33 H22 119.7 . .
C34 C33 H22 119.7 . .
C35 C34 C33 118.9(9) . .
C35 C34 C37 123.2(8) . .
C33 C34 C37 117.6(9) . .
C34 C35 C30 120.9(9) . .
C34 C35 C36 119.5(8) . .
C30 C35 C36 119.5(8) . .
O2 C36 O1 127.4(8) . .
O2 C36 C35 122.9(10) . .
O1 C36 C35 109.7(8) . .
C36 O1 H117 109.5 . .
C38 C37 C42 116.5(8) . .
C38 C37 C34 120.7(9) . .
C42 C37 C34 122.8(9) . .
C39 C38 C37 123.8(8) . .
C39 C38 H23 118.1 . .
C37 C38 H23 118.1 . .
C38 C39 C40 117.2(7) . .
C38 C39 H24 121.4 . .
C40 C39 H24 121.4 . .
C41 C40 C39 121.0(7) . .
C41 C40 C43 119.8(7) . .
C39 C40 C43 119.1(7) . .
C40 C41 C42 119.1(8) . .
C40 C41 H25 120.4 . .
C42 C41 H25 120.4 . .
C41 C42 C37 122.4(8) . .
C41 C42 H26 118.8 . .
C37 C42 H26 118.8 . .
C44 C43 C40 172.7(8) . .
C43 C44 C45 177.6(9) . .
C46 C45 C50 117.9(7) . .
C46 C45 C44 122.6(7) . .
C50 C45 C44 119.4(7) . .
C45 C46 C47 121.5(8) . .
C45 C46 H27 119.2 . .
C47 C46 H27 119.2 . .
C48 C47 C46 121.3(8) . .
C48 C47 H28 119.4 . .
C46 C47 H28 119.4 . .
C47 C48 C49 118.3(7) . .
C47 C48 C51 118.2(7) . .
C49 C48 C51 123.4(7) . .
C50 C49 C48 121.4(7) . .
C50 C49 H29 119.3 . .
C48 C49 H29 119.3 . .
C49 C50 C45 119.5(7) . .
C49 C50 H30 120.3 . .
C45 C50 H30 120.3 . .
O3 C51 N1 123.1(7) . .
O3 C51 C48 118.4(6) . .
N1 C51 C48 118.5(7) . .
C51 N1 C52 121.4(6) . .
C51 N1 H121 119.3 . .
C52 N1 H121 119.3 . .
N1 C52 C57 111.2(6) . .
N1 C52 C53 110.9(6) . .
C57 C52 C53 108.4(6) . .
N1 C52 H82 108.8 . .
C57 C52 H82 108.8 . .
C53 C52 H82 108.8 . .
N2 C53 C54 111.4(6) . .
N2 C53 C52 110.6(6) . .
C54 C53 C52 108.6(6) . .
N2 C53 H83 108.7 . .
C54 C53 H83 108.7 . .
C52 C53 H83 108.7 . .
C55 C54 C53 109.3(7) . .
C55 C54 H84 109.8 . .
C53 C54 H84 109.8 . .
C55 C54 H85 109.8 . .
C53 C54 H85 109.8 . .
H84 C54 H85 108.3 . .
C54 C55 C56 112.2(7) . .
C54 C55 H86 109.2 . .
C56 C55 H86 109.2 . .
C54 C55 H87 109.2 . .
C56 C55 H87 109.2 . .
H86 C55 H87 107.9 . .
C57 C56 C55 110.7(7) . .
C57 C56 H88 109.5 . .
C55 C56 H88 109.5 . .
C57 C56 H89 109.5 . .
C55 C56 H89 109.5 . .
H88 C56 H89 108.1 . .
C52 C57 C56 109.5(7) . .
C52 C57 H90 109.8 . .
C56 C57 H90 109.8 . .
C52 C57 H91 109.8 . .
C56 C57 H91 109.8 . .
H90 C57 H91 108.2 . .
C58 N2 C53 122.0(7) . .
C58 N2 H122 119.0 . .
C53 N2 H122 119.0 . .
O4 C58 N2 122.9(7) . .
O4 C58 C59 120.3(7) . .
N2 C58 C59 116.8(7) . .
C60 C59 C63 118.9(8) . .
C60 C59 C58 123.6(7) . .
C63 C59 C58 117.5(8) . .
C59 C60 C61 119.5(9) . .
C59 C60 H31 120.2 . .
C61 C60 H31 120.2 . .
C60 C61 C64 121.3(11) . .
C60 C61 H32 119.3 . .
C64 C61 H32 119.3 . .
C63 C62 C64 122.4(10) . .
C63 C62 H33 118.8 . .
C64 C62 H33 118.8 . .
C62 C63 C59 121.3(11) . .
C62 C63 H34 119.4 . .
C59 C63 H34 119.4 . .
C62 C64 C61 116.5(10) . .
C62 C64 C65 124.2(11) . .
C61 C64 C65 119.2(12) . .
C66 C65 C64 177.6(13) . .
C65 C66 C67 178.2(14) . .
C68B C67 C71A 77.7(14) . .
C68B C67 C72B 133.7(15) . .
C71A C67 C72B 77.0(13) . .
C68B C67 C66 112.0(12) . .
C71A C67 C66 124.0(13) . .
C72B C67 C66 114.3(11) . .
C68B C67 C74A 74.2(14) . .
C71A C67 C74A 113.4(13) . .
C72B C67 C74A 81.3(13) . .
C66 C67 C74A 122.4(11) . .
C67 C68B C69B 113.7(17) . .
C67 C68B H35 123.1 . .
C69B C68B H35 123.1 . .
C68B C69B C70 125.0(14) . .
C68B C69B H36 117.5 . .
C70 C69B H36 117.5 . .
C73A C70 C72A 126.8(15) . .
C73A C70 C71B 79.6(12) . .
C72A C70 C71B 72.0(11) . .
C73A C70 C69B 70.4(13) . .
C72A C70 C69B 77.4(12) . .
C71B C70 C69B 108.9(11) . .
C73A C70 C75 113.3(13) . .
C72A C70 C75 119.9(12) . .
C71B C70 C75 124.6(11) . .
C69B C70 C75 126.5(9) . .
C72B C71B C70 126.0(16) . .
C72B C71B H37 117.0 . .
C70 C71B H37 117.0 . .
C67 C72B C71B 112.1(14) . .
C67 C72B H38 123.9 . .
C71B C72B H38 123.9 . .
C67 C71A C72A 126.6(18) . .
C67 C71A H39 116.7 . .
C72A C71A H39 116.7 . .
C71A C72A C70 115.8(16) . .
C71A C72A H92 122.1 . .
C70 C72A H92 122.1 . .
C70 C73A C74A 115.4(19) . .
C70 C73A H40 122.3 . .
C74A C73A H40 122.3 . .
C73A C74A C67 121.7(16) . .
C73A C74A H41 119.2 . .
C67 C74A H41 119.2 . .
C80 C75 C76 117.6(8) . .
C80 C75 C70 119.6(9) . .
C76 C75 C70 122.6(8) . .
C77 C76 C75 121.0(8) . .
C77 C76 C81 121.3(8) . .
C75 C76 C81 117.7(8) . .
C78 C77 C76 119.1(9) . .
C78 C77 C82 118.3(8) . .
C76 C77 C82 122.3(8) . .
C79 C78 C77 121.6(9) . .
C79 C78 H42 119.2 . .
C77 C78 H42 119.2 . .
C78 C79 C80 119.9(10) . .
C78 C79 H43 120.1 . .
C80 C79 H43 120.1 . .
C75 C80 C79 120.6(10) . .
C75 C80 H44 119.7 . .
C79 C80 H44 119.7 . .
O5 C81 O6 120.9(9) . .
O5 C81 C76 123.3(10) . .
O6 C81 C76 115.7(9) . .
C81 O6 H118 109.5 . .
C83 C82 C87 118.0(9) . .
C83 C82 C77 122.4(9) . .
C87 C82 C77 119.6(9) . .
C84 C83 C82 120.0(9) . .
C84 C83 H45 120.0 . .
C82 C83 H45 120.0 . .
C83 C84 C85 122.1(11) . .
C83 C84 H46 119.0 . .
C85 C84 H46 119.0 . .
C84 C85 C86 118.5(9) . .
C84 C85 C88 121.1(11) . .
C86 C85 C88 120.0(9) . .
C87 C86 C85 120.1(9) . .
C87 C86 H47 119.9 . .
C85 C86 H47 119.9 . .
C86 C87 C82 121.1(10) . .
C86 C87 H48 119.5 . .
C82 C87 H48 119.5 . .
C89 C88 C85 178.6(12) . .
C88 C89 H114 180.0 . .
C91 C90 H115 180.0 . .
C90 C91 C92 177.0(14) . .
C97 C92 C93 118.5(8) . .
C97 C92 C91 122.8(10) . .
C93 C92 C91 118.6(10) . .
C92 C93 C94 119.0(9) . .
C92 C93 H49 120.5 . .
C94 C93 H49 120.5 . .
C95 C94 C93 122.5(9) . .
C95 C94 H50 118.7 . .
C93 C94 H50 118.7 . .
C94 C95 C96 116.8(8) . .
C94 C95 C98 122.5(8) . .
C96 C95 C98 120.7(9) . .
C97 C96 C95 122.5(9) . .
C97 C96 H51 118.7 . .
C95 C96 H51 118.7 . .
C96 C97 C92 120.6(8) . .
C96 C97 H52 119.7 . .
C92 C97 H52 119.7 . .
C99 C98 C103 119.7(7) . .
C99 C98 C95 118.7(8) . .
C103 C98 C95 121.6(7) . .
C98 C99 C100 119.8(8) . .
C98 C99 H53 120.1 . .
C100 C99 H53 120.1 . .
C101 C100 C99 120.9(9) . .
C101 C100 H54 119.6 . .
C99 C100 H54 119.6 . .
C100 C101 C102 121.4(8) . .
C100 C101 H55 119.3 . .
C102 C101 H55 119.3 . .
C101 C102 C103 117.7(8) . .
C101 C102 C105 120.5(8) . .
C103 C102 C105 121.7(8) . .
C98 C103 C102 120.3(7) . .
C98 C103 C104 120.5(7) . .
C102 C103 C104 119.0(7) . .
O8 C104 O7 121.6(7) . .
O8 C104 C103 126.0(8) . .
O7 C104 C103 112.4(8) . .
C104 O7 H119 109.5 . .
C111 C105 C110 84.8(15) . .
C111 C105 C106 44.1(11) . .
C110 C105 C106 113.0(12) . .
C111 C105 C102 122.8(13) . .
C110 C105 C102 123.8(9) . .
C106 C105 C102 120.5(10) . .
C111 C105 C114 123.0(14) . .
C110 C105 C114 61.9(11) . .
C106 C105 C114 106.6(11) . .
C102 C105 C114 114.1(9) . .
C105 C106 C107 125.5(19) . .
C105 C106 H93 117.3 . .
C107 C106 H93 117.3 . .
C108 C107 C106 108.6(19) . .
C108 C107 H56 125.7 . .
C106 C107 H56 125.7 . .
C112 C108 C109 84.7(15) . .
C112 C108 C107 46.9(12) . .
C109 C108 C107 123.9(14) . .
C112 C108 C115 129.0(15) . .
C109 C108 C115 116.9(12) . .
C107 C108 C115 115.9(12) . .
C112 C108 C113 110.7(13) . .
C109 C108 C113 61.6(14) . .
C107 C108 C113 105.3(14) . .
C115 C108 C113 120.2(12) . .
C108 C109 C110 123.0(17) . .
C108 C109 H57 118.5 . .
C110 C109 H57 118.5 . .
C109 C110 C105 120.3(13) . .
C109 C110 H58 119.9 . .
C105 C110 H58 119.9 . .
C105 C111 C112 122(2) . .
C105 C111 H59 119.2 . .
C112 C111 H59 119.2 . .
C108 C112 C111 129.9(19) . .
C108 C112 H60 115.1 . .
C111 C112 H60 115.1 . .
C114 C113 C108 118.0(15) . .
C114 C113 H61 121.0 . .
C108 C113 H61 121.0 . .
C113 C114 C105 116.8(14) . .
C113 C114 H62 121.6 . .
C105 C114 H62 121.6 . .
C116 C115 C108 172.5(15) . .
C115 C116 C117 177.5(15) . .
C122 C117 C118 116.5(9) . .
C122 C117 C116 124.3(10) . .
C118 C117 C116 119.0(11) . .
C117 C118 C119 124.2(11) . .
C117 C118 H63 117.9 . .
C119 C118 H63 117.9 . .
C120 C119 C118 117.7(10) . .
C120 C119 H64 121.1 . .
C118 C119 H64 121.1 . .
C119 C120 C121 120.6(8) . .
C119 C120 C123 123.6(8) . .
C121 C120 C123 115.7(8) . .
C120 C121 C122 118.5(9) . .
C120 C121 H65 120.8 . .
C122 C121 H65 120.8 . .
C117 C122 C121 122.3(9) . .
C117 C122 H66 118.8 . .
C121 C122 H66 118.8 . .
O9 C123 N3 123.6(7) . .
O9 C123 C120 119.1(7) . .
N3 C123 C120 117.3(7) . .
C123 N3 C124 123.0(7) . .
C123 N3 H123 118.5 . .
C124 N3 H123 118.5 . .
N3 C124 C125 113.2(6) . .
N3 C124 C129 110.6(6) . .
C125 C124 C129 108.1(6) . .
N3 C124 H94 108.3 . .
C125 C124 H94 108.3 . .
C129 C124 H94 108.3 . .
C126 C125 C124 111.2(7) . .
C126 C125 H95 109.4 . .
C124 C125 H95 109.4 . .
C126 C125 H96 109.4 . .
C124 C125 H96 109.4 . .
H95 C125 H96 108.0 . .
C125 C126 C127 111.7(6) . .
C125 C126 H97 109.3 . .
C127 C126 H97 109.3 . .
C125 C126 H98 109.3 . .
C127 C126 H98 109.3 . .
H97 C126 H98 107.9 . .
C128 C127 C126 110.9(6) . .
C128 C127 H99 109.5 . .
C126 C127 H99 109.5 . .
C128 C127 H100 109.5 . .
C126 C127 H100 109.5 . .
H99 C127 H100 108.0 . .
C129 C128 C127 110.8(7) . .
C129 C128 H101 109.5 . .
C127 C128 H101 109.5 . .
C129 C128 H102 109.5 . .
C127 C128 H102 109.5 . .
H101 C128 H102 108.1 . .
N4 C129 C128 111.2(6) . .
N4 C129 C124 110.9(5) . .
C128 C129 C124 109.3(6) . .
N4 C129 H103 108.4 . .
C128 C129 H103 108.4 . .
C124 C129 H103 108.4 . .
C130 N4 C129 120.1(6) . .
C130 N4 H124 119.9 . .
C129 N4 H124 119.9 . .
O10 C130 N4 125.3(7) . .
O10 C130 C131 118.5(7) . .
N4 C130 C131 116.1(7) . .
C132 C131 C136 119.0(7) . .
C132 C131 C130 122.9(7) . .
C136 C131 C130 118.0(7) . .
C131 C132 C133 119.9(7) . .
C131 C132 H67 120.1 . .
C133 C132 H67 120.1 . .
C132 C133 C134 120.8(8) . .
C132 C133 H68 119.6 . .
C134 C133 H68 119.6 . .
C135 C134 C133 117.9(8) . .
C135 C134 C137 122.2(8) . .
C133 C134 C137 119.9(8) . .
C134 C135 C136 122.0(8) . .
C134 C135 H69 119.0 . .
C136 C135 H69 119.0 . .
C131 C136 C135 120.3(8) . .
C131 C136 H70 119.8 . .
C135 C136 H70 119.8 . .
C138 C137 C134 173.9(9) . .
C137 C138 C139 174.6(9) . .
C140 C139 C144 120.5(8) . .
C140 C139 C138 120.3(8) . .
C144 C139 C138 119.2(7) . .
C139 C140 C141 119.9(8) . .
C139 C140 H71 120.0 . .
C141 C140 H71 120.0 . .
C140 C141 C142 120.7(8) . .
C140 C141 H72 119.7 . .
C142 C141 H72 119.7 . .
C141 C142 C143 119.0(8) . .
C141 C142 C145 120.4(9) . .
C143 C142 C145 120.6(9) . .
C144 C143 C142 120.9(8) . .
C144 C143 H73 119.5 . .
C142 C143 H73 119.5 . .
C143 C144 C139 119.0(8) . .
C143 C144 H74 120.5 . .
C139 C144 H74 120.5 . .
C146 C145 C150 118.0(9) . .
C146 C145 C142 119.6(9) . .
C150 C145 C142 122.4(9) . .
C147 C146 C145 121.0(12) . .
C147 C146 H75 119.5 . .
C145 C146 H75 119.5 . .
C146 C147 C148 121.0(14) . .
C146 C147 H76 119.5 . .
C148 C147 H76 119.5 . .
C147 C148 C149 121.3(11) . .
C147 C148 H77 119.4 . .
C149 C148 H77 119.4 . .
C148 C149 C150 117.0(9) . .
C148 C149 C152 119.5(9) . .
C150 C149 C152 123.5(9) . .
C145 C150 C149 121.6(9) . .
C145 C150 C151 119.4(8) . .
C149 C150 C151 119.1(8) . .
O12 C151 O11 125.5(9) . .
O12 C151 C150 124.5(10) . .
O11 C151 C150 110.0(9) . .
C151 O11 H120 109.5 . .
C153 C152 C157 118.2(9) . .
C153 C152 C149 120.3(10) . .
C157 C152 C149 121.5(11) . .
C152 C153 C154 121.5(9) . .
C152 C153 H78 119.2 . .
C154 C153 H78 119.2 . .
C155 C154 C153 119.5(10) . .
C155 C154 H79 120.2 . .
C153 C154 H79 120.2 . .
C154 C155 C156 118.4(9) . .
C154 C155 C158 120.5(10) . .
C156 C155 C158 121.0(9) . .
C157 C156 C155 121.8(9) . .
C157 C156 H80 119.1 . .
C155 C156 H80 119.1 . .
C156 C157 C152 120.5(11) . .
C156 C157 H81 119.7 . .
C152 C157 H81 119.7 . .
C159 C158 C155 179.1(14) . .
C158 C159 H116 180.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.450(13) .
C1 H104 0.9800 .
C1 H105 0.9800 .
C1 H106 0.9800 .
C2 C7 1.369(11) .
C2 C3 1.369(11) .
C3 C4 1.384(13) .
C3 H1 0.9500 .
C4 C5 1.388(16) .
C4 H2 0.9500 .
C5 C6 1.355(14) .
C5 H3 0.9500 .
C6 C7 1.385(13) .
C6 H4 0.9500 .
C7 H5 0.9500 .
C8 C9 1.446(14) .
C8 H107 0.9800 .
C8 H108 0.9800 .
C8 H109 0.9800 .
C9 C14 1.362(12) .
C9 C10 1.379(13) .
C10 C11 1.393(15) .
C10 H6 0.9500 .
C11 C12 1.392(17) .
C11 H7 0.9500 .
C12 C13 1.353(15) .
C12 H8 0.9500 .
C13 C14 1.382(14) .
C13 H9 0.9500 .
C14 H10 0.9500 .
C15 C16 1.467(14) .
C15 H110 0.9800 .
C15 H111 0.9800 .
C15 H112 0.9800 .
C16 C21 1.366(12) .
C16 C17 1.373(12) .
C17 C18 1.390(14) .
C17 H11 0.9500 .
C18 C19 1.390(16) .
C18 H12 0.9500 .
C19 C20 1.349(15) .
C19 H13 0.9500 .
C20 C21 1.376(13) .
C20 H14 0.9500 .
C21 H15 0.9500 .
C22 C23 1.197(14) .
C22 H113 0.9500 .
C23 C24 1.426(13) .
C24 C25 1.372(13) .
C24 C29 1.408(14) .
C25 C26 1.372(12) .
C25 H16 0.9500 .
C26 C27 1.389(14) .
C26 H17 0.9500 .
C27 C28 1.415(14) .
C27 C30 1.497(14) .
C28 C29 1.359(13) .
C28 H18 0.9500 .
C29 H19 0.9500 .
C30 C31 1.375(15) .
C30 C35 1.438(12) .
C31 C32 1.382(17) .
C31 H20 0.9500 .
C32 C33 1.372(16) .
C32 H21 0.9500 .
C33 C34 1.387(14) .
C33 H22 0.9500 .
C34 C35 1.361(12) .
C34 C37 1.502(12) .
C35 C36 1.538(12) .
C36 O2 1.195(10) .
C36 O1 1.318(11) .
O1 H117 0.8400 .
C37 C38 1.389(12) .
C37 C42 1.394(12) .
C38 C39 1.368(10) .
C38 H23 0.9500 .
C39 C40 1.418(10) .
C39 H24 0.9500 .
C40 C41 1.371(11) .
C40 C43 1.466(11) .
C41 C42 1.375(11) .
C41 H25 0.9500 .
C42 H26 0.9500 .
C43 C44 1.219(11) .
C44 C45 1.431(11) .
C45 C46 1.375(11) .
C45 C50 1.418(10) .
C46 C47 1.379(11) .
C46 H27 0.9500 .
C47 C48 1.367(10) .
C47 H28 0.9500 .
C48 C49 1.390(11) .
C48 C51 1.479(10) .
C49 C50 1.384(10) .
C49 H29 0.9500 .
C50 H30 0.9500 .
C51 O3 1.251(9) .
C51 N1 1.344(9) .
N1 C52 1.474(9) .
N1 H121 0.8800 .
C52 C57 1.533(10) .
C52 C53 1.535(11) .
C52 H82 1.0000 .
C53 N2 1.476(10) .
C53 C54 1.531(10) .
C53 H83 1.0000 .
C54 C55 1.524(11) .
C54 H84 0.9900 .
C54 H85 0.9900 .
C55 C56 1.544(12) .
C55 H86 0.9900 .
C55 H87 0.9900 .
C56 C57 1.539(11) .
C56 H88 0.9900 .
C56 H89 0.9900 .
C57 H90 0.9900 .
C57 H91 0.9900 .
N2 C58 1.346(9) .
N2 H122 0.8800 .
C58 O4 1.208(9) .
C58 C59 1.493(11) .
C59 C60 1.367(13) .
C59 C63 1.373(12) .
C60 C61 1.389(13) .
C60 H31 0.9500 .
C61 C64 1.411(15) .
C61 H32 0.9500 .
C62 C63 1.356(14) .
C62 C64 1.356(16) .
C62 H33 0.9500 .
C63 H34 0.9500 .
C64 C65 1.420(15) .
C65 C66 1.187(14) .
C66 C67 1.512(16) .
C67 C68B 1.26(2) .
C67 C71A 1.309(19) .
C67 C72B 1.33(2) .
C67 C74A 1.53(2) .
C68B C69B 1.40(2) .
C68B H35 0.9500 .
C69B C70 1.478(18) .
C69B H36 0.9500 .
C70 C73A 1.31(2) .
C70 C72A 1.41(2) .
C70 C71B 1.44(2) .
C70 C75 1.493(13) .
C71B C72B 1.41(2) .
C71B H37 0.9500 .
C72B H38 0.9500 .
C71A C72A 1.36(2) .
C71A H39 0.9500 .
C72A H92 0.9500 .
C73A C74A 1.39(3) .
C73A H40 0.9500 .
C74A H41 0.9500 .
C75 C80 1.388(13) .
C75 C76 1.422(12) .
C76 C77 1.385(12) .
C76 C81 1.468(13) .
C77 C78 1.378(13) .
C77 C82 1.507(12) .
C78 C79 1.358(14) .
C78 H42 0.9500 .
C79 C80 1.404(13) .
C79 H43 0.9500 .
C80 H44 0.9500 .
C81 O5 1.232(11) .
C81 O6 1.298(12) .
O6 H118 0.8400 .
C82 C83 1.392(14) .
C82 C87 1.410(12) .
C83 C84 1.353(13) .
C83 H45 0.9500 .
C84 C85 1.386(13) .
C84 H46 0.9500 .
C85 C86 1.389(14) .
C85 C88 1.435(15) .
C86 C87 1.360(12) .
C86 H47 0.9500 .
C87 H48 0.9500 .
C88 C89 1.182(14) .
C89 H114 0.9500 .
C90 C91 1.165(14) .
C90 H115 0.9500 .
C91 C92 1.458(14) .
C92 C97 1.393(14) .
C92 C93 1.400(13) .
C93 C94 1.424(12) .
C93 H49 0.9500 .
C94 C95 1.375(12) .
C94 H50 0.9500 .
C95 C96 1.392(12) .
C95 C98 1.477(11) .
C96 C97 1.386(12) .
C96 H51 0.9500 .
C97 H52 0.9500 .
C98 C99 1.379(12) .
C98 C103 1.392(11) .
C99 C100 1.401(13) .
C99 H53 0.9500 .
C100 C101 1.358(13) .
C100 H54 0.9500 .
C101 C102 1.390(12) .
C101 H55 0.9500 .
C102 C103 1.434(11) .
C102 C105 1.476(12) .
C103 C104 1.485(11) .
C104 O8 1.214(10) .
C104 O7 1.321(10) .
O7 H119 0.8400 .
C105 C111 1.20(2) .
C105 C110 1.410(19) .
C105 C106 1.41(2) .
C105 C114 1.487(19) .
C106 C107 1.48(3) .
C106 H93 0.9500 .
C107 C108 1.47(3) .
C107 H56 0.9500 .
C108 C112 1.23(2) .
C108 C109 1.233(19) .
C108 C115 1.481(14) .
C108 C113 1.67(2) .
C109 C110 1.39(2) .
C109 H57 0.9500 .
C110 H58 0.9500 .
C111 C112 1.36(3) .
C111 H59 0.9500 .
C112 H60 0.9500 .
C113 C114 1.32(2) .
C113 H61 0.9500 .
C114 H62 0.9500 .
C115 C116 1.180(13) .
C116 C117 1.430(13) .
C117 C122 1.363(14) .
C117 C118 1.371(15) .
C118 C119 1.408(13) .
C118 H63 0.9500 .
C119 C120 1.362(12) .
C119 H64 0.9500 .
C120 C121 1.397(12) .
C120 C123 1.500(11) .
C121 C122 1.415(12) .
C121 H65 0.9500 .
C122 H66 0.9500 .
C123 O9 1.225(9) .
C123 N3 1.309(9) .
N3 C124 1.464(9) .
N3 H123 0.8800 .
C124 C125 1.532(10) .
C124 C129 1.558(10) .
C124 H94 1.0000 .
C125 C126 1.510(11) .
C125 H95 0.9900 .
C125 H96 0.9900 .
C126 C127 1.562(11) .
C126 H97 0.9900 .
C126 H98 0.9900 .
C127 C128 1.538(11) .
C127 H99 0.9900 .
C127 H100 0.9900 .
C128 C129 1.532(10) .
C128 H101 0.9900 .
C128 H102 0.9900 .
C129 N4 1.477(9) .
C129 H103 1.0000 .
N4 C130 1.339(9) .
N4 H124 0.8800 .
C130 O10 1.216(9) .
C130 C131 1.511(11) .
C131 C132 1.384(10) .
C131 C136 1.387(11) .
C132 C133 1.394(11) .
C132 H67 0.9500 .
C133 C134 1.414(11) .
C133 H68 0.9500 .
C134 C135 1.351(12) .
C134 C137 1.456(12) .
C135 C136 1.390(12) .
C135 H69 0.9500 .
C136 H70 0.9500 .
C137 C138 1.182(11) .
C138 C139 1.463(12) .
C139 C140 1.371(11) .
C139 C144 1.407(11) .
C140 C141 1.387(11) .
C140 H71 0.9500 .
C141 C142 1.389(12) .
C141 H72 0.9500 .
C142 C143 1.393(12) .
C142 C145 1.505(12) .
C143 C144 1.380(11) .
C143 H73 0.9500 .
C144 H74 0.9500 .
C145 C146 1.398(15) .
C145 C150 1.407(12) .
C146 C147 1.361(16) .
C146 H75 0.9500 .
C147 C148 1.372(18) .
C147 H76 0.9500 .
C148 C149 1.406(16) .
C148 H77 0.9500 .
C149 C150 1.415(12) .
C149 C152 1.456(13) .
C150 C151 1.517(13) .
C151 O12 1.199(11) .
C151 O11 1.303(12) .
O11 H120 0.8400 .
C152 C153 1.379(15) .
C152 C157 1.409(14) .
C153 C154 1.426(13) .
C153 H78 0.9500 .
C154 C155 1.394(12) .
C154 H79 0.9500 .
C155 C156 1.398(14) .
C155 C158 1.417(14) .
C156 C157 1.383(13) .
C156 H80 0.9500 .
C157 H81 0.9500 .
C158 C159 1.173(14) .
C159 H116 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H117 O9 0.84 1.74 2.544(8) 160.4 .
N1 H121 O12 0.88 2.06 2.914(9) 164.4 .
N2 H122 O8 0.88 2.04 2.905(9) 165.5 .
O6 H118 O10 0.84 1.77 2.552(8) 153.1 .
O7 H119 O3 0.84 1.81 2.562(8) 148.5 .
N3 H123 O5 0.88 2.07 2.917(8) 161.5 .
N4 H124 O2 0.88 2.06 2.903(8) 159.5 .
O11 H120 O4 0.84 1.76 2.555(9) 158.2 .
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
C7 C2 C3 C4 -3.3(17) . . . .
C1 C2 C3 C4 176.3(12) . . . .
C2 C3 C4 C5 3(2) . . . .
C3 C4 C5 C6 -1(2) . . . .
C4 C5 C6 C7 -1(2) . . . .
C3 C2 C7 C6 0.8(16) . . . .
C1 C2 C7 C6 -178.7(12) . . . .
C5 C6 C7 C2 1.5(17) . . . .
C14 C9 C10 C11 14(5) . . . .
C8 C9 C10 C11 -176(3) . . . .
C9 C10 C11 C12 -16(6) . . . .
C10 C11 C12 C13 16(6) . . . .
C11 C12 C13 C14 -12(6) . . . .
C10 C9 C14 C13 -10(4) . . . .
C8 C9 C14 C13 -179(2) . . . .
C12 C13 C14 C9 9(5) . . . .
C21 C16 C17 C18 -9(3) . . . .
C15 C16 C17 C18 -165.5(19) . . . .
C16 C17 C18 C19 17(2) . . . .
C17 C18 C19 C20 -18(3) . . . .
C18 C19 C20 C21 10(4) . . . .
C17 C16 C21 C20 1(3) . . . .
C15 C16 C21 C20 155(2) . . . .
C19 C20 C21 C16 -1(3) . . . .
C22 C23 C24 C25 86(33) . . . .
C22 C23 C24 C29 -96(33) . . . .
C29 C24 C25 C26 0.4(13) . . . .
C23 C24 C25 C26 178.9(8) . . . .
C24 C25 C26 C27 -0.1(13) . . . .
C25 C26 C27 C28 -2.2(13) . . . .
C25 C26 C27 C30 -178.6(9) . . . .
C26 C27 C28 C29 4.5(15) . . . .
C30 C27 C28 C29 -179.0(10) . . . .
C27 C28 C29 C24 -4.3(16) . . . .
C25 C24 C29 C28 1.8(14) . . . .
C23 C24 C29 C28 -176.7(9) . . . .
C26 C27 C30 C31 130.1(16) . . . .
C28 C27 C30 C31 -46(2) . . . .
C26 C27 C30 C35 -44.9(17) . . . .
C28 C27 C30 C35 138.9(12) . . . .
C35 C30 C31 C32 0(3) . . . .
C27 C30 C31 C32 -175.3(17) . . . .
C30 C31 C32 C33 0(3) . . . .
C31 C32 C33 C34 2(3) . . . .
C32 C33 C34 C35 -2(3) . . . .
C32 C33 C34 C37 -176.0(17) . . . .
C33 C34 C35 C30 2(2) . . . .
C37 C34 C35 C30 175.0(12) . . . .
C33 C34 C35 C36 178.5(14) . . . .
C37 C34 C35 C36 -8(2) . . . .
C31 C30 C35 C34 0(2) . . . .
C27 C30 C35 C34 174.6(13) . . . .
C31 C30 C35 C36 -177.2(16) . . . .
C27 C30 C35 C36 -2.2(18) . . . .
C34 C35 C36 O2 115.1(12) . . . .
C30 C35 C36 O2 -68.1(14) . . . .
C34 C35 C36 O1 -62.1(13) . . . .
C30 C35 C36 O1 114.8(11) . . . .
C35 C34 C37 C38 132.9(12) . . . .
C33 C34 C37 C38 -53.7(18) . . . .
C35 C34 C37 C42 -44.4(18) . . . .
C33 C34 C37 C42 129.0(14) . . . .
C42 C37 C38 C39 0.1(12) . . . .
C34 C37 C38 C39 -177.4(8) . . . .
C37 C38 C39 C40 -0.4(11) . . . .
C38 C39 C40 C41 -0.4(10) . . . .
C38 C39 C40 C43 -176.5(6) . . . .
C39 C40 C41 C42 1.5(11) . . . .
C43 C40 C41 C42 177.5(7) . . . .
C40 C41 C42 C37 -1.8(13) . . . .
C38 C37 C42 C41 1.0(13) . . . .
C34 C37 C42 C41 178.4(9) . . . .
C41 C40 C43 C44 -19(6) . . . .
C39 C40 C43 C44 158(6) . . . .
C40 C43 C44 C45 -44(26) . . . .
C43 C44 C45 C46 123(22) . . . .
C43 C44 C45 C50 -55(22) . . . .
C50 C45 C46 C47 0.5(14) . . . .
C44 C45 C46 C47 -176.7(8) . . . .
C45 C46 C47 C48 2.0(15) . . . .
C46 C47 C48 C49 -1.7(13) . . . .
C46 C47 C48 C51 178.1(9) . . . .
C47 C48 C49 C50 -1.1(12) . . . .
C51 C48 C49 C50 179.1(7) . . . .
C48 C49 C50 C45 3.5(11) . . . .
C46 C45 C50 C49 -3.1(11) . . . .
C44 C45 C50 C49 174.1(7) . . . .
C47 C48 C51 O3 30.2(11) . . . .
C49 C48 C51 O3 -150.0(8) . . . .
C47 C48 C51 N1 -147.8(8) . . . .
C49 C48 C51 N1 32.0(11) . . . .
O3 C51 N1 C52 -7.0(12) . . . .
C48 C51 N1 C52 170.9(7) . . . .
C51 N1 C52 C57 139.8(7) . . . .
C51 N1 C52 C53 -99.5(8) . . . .
N1 C52 C53 N2 50.0(8) . . . .
C57 C52 C53 N2 172.3(6) . . . .
N1 C52 C53 C54 172.5(6) . . . .
C57 C52 C53 C54 -65.1(8) . . . .
N2 C53 C54 C55 -176.5(6) . . . .
C52 C53 C54 C55 61.4(8) . . . .
C53 C54 C55 C56 -55.8(9) . . . .
C54 C55 C56 C57 53.2(10) . . . .
N1 C52 C57 C56 -175.8(6) . . . .
C53 C52 C57 C56 62.1(8) . . . .
C55 C56 C57 C52 -55.8(9) . . . .
C54 C53 N2 C58 140.8(7) . . . .
C52 C53 N2 C58 -98.3(8) . . . .
C53 N2 C58 O4 -6.8(12) . . . .
C53 N2 C58 C59 170.7(7) . . . .
O4 C58 C59 C60 -149.4(10) . . . .
N2 C58 C59 C60 33.1(12) . . . .
O4 C58 C59 C63 28.6(13) . . . .
N2 C58 C59 C63 -148.9(9) . . . .
C63 C59 C60 C61 2.4(17) . . . .
C58 C59 C60 C61 -179.6(10) . . . .
C59 C60 C61 C64 -0.3(19) . . . .
C64 C62 C63 C59 2(2) . . . .
C60 C59 C63 C62 -3.2(18) . . . .
C58 C59 C63 C62 178.7(11) . . . .
C63 C62 C64 C61 0(2) . . . .
C63 C62 C64 C65 -175.6(13) . . . .
C60 C61 C64 C62 -1(2) . . . .
C60 C61 C64 C65 175.1(12) . . . .
C62 C64 C65 C66 9(36) . . . .
C61 C64 C65 C66 -167(35) . . . .
C64 C65 C66 C67 125(45) . . . .
C65 C66 C67 C68B -84(38) . . . .
C65 C66 C67 C71A -173(100) . . . .
C65 C66 C67 C72B 96(37) . . . .
C65 C66 C67 C74A 1(38) . . . .
C71A C67 C68B C69B -64(2) . . . .
C72B C67 C68B C69B -6(3) . . . .
C66 C67 C68B C69B 174.1(16) . . . .
C74A C67 C68B C69B 55.0(19) . . . .
C67 C68B C69B C70 8(3) . . . .
C68B C69B C70 C73A -80(2) . . . .
C68B C69B C70 C72A 57(2) . . . .
C68B C69B C70 C71B -9(3) . . . .
C68B C69B C70 C75 175.0(17) . . . .
C73A C70 C71B C72B 72(2) . . . .
C72A C70 C71B C72B -63(2) . . . .
C69B C70 C71B C72B 7(2) . . . .
C75 C70 C71B C72B -177.0(16) . . . .
C68B C67 C72B C71B 4(3) . . . .
C71A C67 C72B C71B 62.3(17) . . . .
C66 C67 C72B C71B -176.1(14) . . . .
C74A C67 C72B C71B -54.3(17) . . . .
C70 C71B C72B C67 -4(3) . . . .
C68B C67 C71A C72A 74.2(19) . . . .
C72B C67 C71A C72A -66.7(19) . . . .
C66 C67 C71A C72A -177.4(13) . . . .
C74A C67 C71A C72A 8(2) . . . .
C67 C71A C72A C70 -6(2) . . . .
C73A C70 C72A C71A 1(2) . . . .
C71B C70 C72A C71A 62.7(15) . . . .
C69B C70 C72A C71A -52.1(14) . . . .
C75 C70 C72A C71A -177.2(11) . . . .
C72A C70 C73A C74A 1(2) . . . .
C71B C70 C73A C74A -57.1(17) . . . .
C69B C70 C73A C74A 57.3(16) . . . .
C75 C70 C73A C74A 179.6(13) . . . .
C70 C73A C74A C67 1(2) . . . .
C68B C67 C74A C73A -73.4(18) . . . .
C71A C67 C74A C73A -5(2) . . . .
C72B C67 C74A C73A 66.9(18) . . . .
C66 C67 C74A C73A -179.7(13) . . . .
C73A C70 C75 C80 46.3(15) . . . .
C72A C70 C75 C80 -135.0(11) . . . .
C71B C70 C75 C80 -47.1(17) . . . .
C69B C70 C75 C80 128.5(14) . . . .
C73A C70 C75 C76 -128.3(13) . . . .
C72A C70 C75 C76 50.3(14) . . . .
C71B C70 C75 C76 138.3(13) . . . .
C69B C70 C75 C76 -46.2(18) . . . .
C80 C75 C76 C77 -1.1(15) . . . .
C70 C75 C76 C77 173.7(9) . . . .
C80 C75 C76 C81 178.5(10) . . . .
C70 C75 C76 C81 -6.7(14) . . . .
C75 C76 C77 C78 0.0(16) . . . .
C81 C76 C77 C78 -179.6(10) . . . .
C75 C76 C77 C82 -174.3(9) . . . .
C81 C76 C77 C82 6.1(15) . . . .
C76 C77 C78 C79 3.3(18) . . . .
C82 C77 C78 C79 177.8(11) . . . .
C77 C78 C79 C80 -5.4(18) . . . .
C76 C75 C80 C79 -0.9(16) . . . .
C70 C75 C80 C79 -175.9(9) . . . .
C78 C79 C80 C75 4.1(17) . . . .
C77 C76 C81 O5 -76.5(14) . . . .
C75 C76 C81 O5 103.9(11) . . . .
C77 C76 C81 O6 103.4(11) . . . .
C75 C76 C81 O6 -76.3(13) . . . .
C78 C77 C82 C83 135.1(11) . . . .
C76 C77 C82 C83 -50.6(14) . . . .
C78 C77 C82 C87 -44.3(13) . . . .
C76 C77 C82 C87 130.0(10) . . . .
C87 C82 C83 C84 5.8(13) . . . .
C77 C82 C83 C84 -173.7(8) . . . .
C82 C83 C84 C85 -4.6(14) . . . .
C83 C84 C85 C86 2.0(14) . . . .
C83 C84 C85 C88 174.6(9) . . . .
C84 C85 C86 C87 -0.8(13) . . . .
C88 C85 C86 C87 -173.5(8) . . . .
C85 C86 C87 C82 2.2(13) . . . .
C83 C82 C87 C86 -4.7(13) . . . .
C77 C82 C87 C86 174.8(8) . . . .
C84 C85 C88 C89 98(64) . . . .
C86 C85 C88 C89 -90(64) . . . .
C90 C91 C92 C97 40(23) . . . .
C90 C91 C92 C93 -139(22) . . . .
C97 C92 C93 C94 -2.0(12) . . . .
C91 C92 C93 C94 177.0(8) . . . .
C92 C93 C94 C95 1.5(12) . . . .
C93 C94 C95 C96 -0.2(12) . . . .
C93 C94 C95 C98 -178.2(8) . . . .
C94 C95 C96 C97 -0.7(13) . . . .
C98 C95 C96 C97 177.4(8) . . . .
C95 C96 C97 C92 0.2(14) . . . .
C93 C92 C97 C96 1.2(14) . . . .
C91 C92 C97 C96 -177.7(9) . . . .
C94 C95 C98 C99 130.7(10) . . . .
C96 C95 C98 C99 -47.3(13) . . . .
C94 C95 C98 C103 -50.6(13) . . . .
C96 C95 C98 C103 131.4(10) . . . .
C103 C98 C99 C100 -2.0(16) . . . .
C95 C98 C99 C100 176.7(10) . . . .
C98 C99 C100 C101 2.1(18) . . . .
C99 C100 C101 C102 -2.9(19) . . . .
C100 C101 C102 C103 3.6(17) . . . .
C100 C101 C102 C105 -175.2(10) . . . .
C99 C98 C103 C102 2.8(15) . . . .
C95 C98 C103 C102 -175.9(9) . . . .
C99 C98 C103 C104 179.0(9) . . . .
C95 C98 C103 C104 0.3(14) . . . .
C101 C102 C103 C98 -3.6(14) . . . .
C105 C102 C103 C98 175.3(9) . . . .
C101 C102 C103 C104 -179.8(9) . . . .
C105 C102 C103 C104 -0.9(13) . . . .
C98 C103 C104 O8 -77.0(12) . . . .
C102 C103 C104 O8 99.2(10) . . . .
C98 C103 C104 O7 105.5(9) . . . .
C102 C103 C104 O7 -78.3(10) . . . .
C101 C102 C105 C111 -125.2(16) . . . .
C103 C102 C105 C111 56.0(18) . . . .
C101 C102 C105 C110 127.2(14) . . . .
C103 C102 C105 C110 -51.6(16) . . . .
C101 C102 C105 C106 -72.9(16) . . . .
C103 C102 C105 C106 108.3(13) . . . .
C101 C102 C105 C114 56.0(15) . . . .
C103 C102 C105 C114 -122.9(12) . . . .
C111 C105 C106 C107 -73(3) . . . .
C110 C105 C106 C107 -18(2) . . . .
C102 C105 C106 C107 -179.8(15) . . . .
C114 C105 C106 C107 48(2) . . . .
C105 C106 C107 C108 1(3) . . . .
C106 C107 C108 C112 58.6(17) . . . .
C106 C107 C108 C109 20(3) . . . .
C106 C107 C108 C115 178.9(13) . . . .
C106 C107 C108 C113 -45.6(18) . . . .
C112 C108 C109 C110 -49(3) . . . .
C107 C108 C109 C110 -22(3) . . . .
C115 C108 C109 C110 179.7(18) . . . .
C113 C108 C109 C110 68(2) . . . .
C108 C109 C110 C105 0(3) . . . .
C111 C105 C110 C109 53(2) . . . .
C106 C105 C110 C109 18(2) . . . .
C102 C105 C110 C109 179.3(16) . . . .
C114 C105 C110 C109 -79(2) . . . .
C110 C105 C111 C112 -52(2) . . . .
C106 C105 C111 C112 79(2) . . . .
C102 C105 C111 C112 -179.5(16) . . . .
C114 C105 C111 C112 -1(3) . . . .
C109 C108 C112 C111 57(3) . . . .
C107 C108 C112 C111 -92(3) . . . .
C115 C108 C112 C111 177.2(19) . . . .
C113 C108 C112 C111 0(3) . . . .
C105 C111 C112 C108 0(4) . . . .
C112 C108 C113 C114 2(3) . . . .
C109 C108 C113 C114 -70(2) . . . .
C107 C108 C113 C114 51(2) . . . .
C115 C108 C113 C114 -176.1(16) . . . .
C108 C113 C114 C105 -3(3) . . . .
C111 C105 C114 C113 2(3) . . . .
C110 C105 C114 C113 64.2(18) . . . .
C106 C105 C114 C113 -43(2) . . . .
C102 C105 C114 C113 -179.0(16) . . . .
C112 C108 C115 C116 164(9) . . . .
C109 C108 C115 C116 -90(9) . . . .
C107 C108 C115 C116 109(9) . . . .
C113 C108 C115 C116 -19(9) . . . .
C108 C115 C116 C117 174(25) . . . .
C115 C116 C117 C122 -16(31) . . . .
C115 C116 C117 C118 169(30) . . . .
C122 C117 C118 C119 0(2) . . . .
C116 C117 C118 C119 175.0(14) . . . .
C117 C118 C119 C120 -1(2) . . . .
C118 C119 C120 C121 4.1(18) . . . .
C118 C119 C120 C123 -178.3(11) . . . .
C119 C120 C121 C122 -5.8(14) . . . .
C123 C120 C121 C122 176.4(8) . . . .
C118 C117 C122 C121 -1.5(18) . . . .
C116 C117 C122 C121 -176.5(11) . . . .
C120 C121 C122 C117 4.5(15) . . . .
C119 C120 C123 O9 -156.2(10) . . . .
C121 C120 C123 O9 21.6(11) . . . .
C119 C120 C123 N3 25.0(13) . . . .
C121 C120 C123 N3 -157.3(7) . . . .
O9 C123 N3 C124 -7.5(12) . . . .
C120 C123 N3 C124 171.3(6) . . . .
C123 N3 C124 C125 136.6(7) . . . .
C123 N3 C124 C129 -101.9(8) . . . .
N3 C124 C125 C126 -176.3(6) . . . .
C129 C124 C125 C126 60.8(8) . . . .
C124 C125 C126 C127 -56.3(9) . . . .
C125 C126 C127 C128 52.3(10) . . . .
C126 C127 C128 C129 -54.2(9) . . . .
C127 C128 C129 N4 -177.4(6) . . . .
C127 C128 C129 C124 59.8(8) . . . .
N3 C124 C129 N4 50.4(8) . . . .
C125 C124 C129 N4 174.9(6) . . . .
N3 C124 C129 C128 173.4(6) . . . .
C125 C124 C129 C128 -62.2(8) . . . .
C128 C129 N4 C130 141.4(7) . . . .
C124 C129 N4 C130 -96.7(8) . . . .
C129 N4 C130 O10 -5.8(11) . . . .
C129 N4 C130 C131 171.0(6) . . . .
O10 C130 C131 C132 -147.6(8) . . . .
N4 C130 C131 C132 35.3(10) . . . .
O10 C130 C131 C136 33.7(11) . . . .
N4 C130 C131 C136 -143.4(7) . . . .
C136 C131 C132 C133 -1.5(11) . . . .
C130 C131 C132 C133 179.8(7) . . . .
C131 C132 C133 C134 1.8(12) . . . .
C132 C133 C134 C135 -2.6(12) . . . .
C132 C133 C134 C137 176.7(7) . . . .
C133 C134 C135 C136 3.3(14) . . . .
C137 C134 C135 C136 -176.1(8) . . . .
C132 C131 C136 C135 2.1(12) . . . .
C130 C131 C136 C135 -179.2(8) . . . .
C134 C135 C136 C131 -3.1(14) . . . .
C135 C134 C137 C138 53(9) . . . .
C133 C134 C137 C138 -126(8) . . . .
C134 C137 C138 C139 11(17) . . . .
C137 C138 C139 C140 -11(10) . . . .
C137 C138 C139 C144 168(9) . . . .
C144 C139 C140 C141 -0.9(13) . . . .
C138 C139 C140 C141 177.7(8) . . . .
C139 C140 C141 C142 1.3(14) . . . .
C140 C141 C142 C143 -0.6(13) . . . .
C140 C141 C142 C145 -179.2(9) . . . .
C141 C142 C143 C144 -0.5(13) . . . .
C145 C142 C143 C144 178.2(9) . . . .
C142 C143 C144 C139 0.8(12) . . . .
C140 C139 C144 C143 -0.1(12) . . . .
C138 C139 C144 C143 -178.8(8) . . . .
C141 C142 C145 C146 129.8(15) . . . .
C143 C142 C145 C146 -48.9(19) . . . .
C141 C142 C145 C150 -52.1(17) . . . .
C143 C142 C145 C150 129.3(12) . . . .
C150 C145 C146 C147 4(3) . . . .
C142 C145 C146 C147 -177.9(19) . . . .
C145 C146 C147 C148 -5(4) . . . .
C146 C147 C148 C149 4(4) . . . .
C147 C148 C149 C150 -2(3) . . . .
C147 C148 C149 C152 179.4(19) . . . .
C146 C145 C150 C149 -1(2) . . . .
C142 C145 C150 C149 -179.6(12) . . . .
C146 C145 C150 C151 178.3(14) . . . .
C142 C145 C150 C151 0.1(18) . . . .
C148 C149 C150 C145 0(2) . . . .
C152 C149 C150 C145 179.3(12) . . . .
C148 C149 C150 C151 -179.4(15) . . . .
C152 C149 C150 C151 -0.4(19) . . . .
C145 C150 C151 O12 111.3(12) . . . .
C149 C150 C151 O12 -69.0(14) . . . .
C145 C150 C151 O11 -65.3(13) . . . .
C149 C150 C151 O11 114.5(11) . . . .
C148 C149 C152 C153 134.8(16) . . . .
C150 C149 C152 C153 -44.2(17) . . . .
C148 C149 C152 C157 -44.4(19) . . . .
C150 C149 C152 C157 136.6(12) . . . .
C157 C152 C153 C154 2.6(13) . . . .
C149 C152 C153 C154 -176.6(8) . . . .
C152 C153 C154 C155 -1.8(13) . . . .
C153 C154 C155 C156 0.4(12) . . . .
C153 C154 C155 C158 177.5(8) . . . .
C154 C155 C156 C157 0.3(14) . . . .
C158 C155 C156 C157 -176.9(9) . . . .
C155 C156 C157 C152 0.5(15) . . . .
C153 C152 C157 C156 -1.9(14) . . . .
C149 C152 C157 C156 177.3(10) . . . .
C154 C155 C158 C159 -4(94) . . . .
C156 C155 C158 C159 173(100) . . . .
