#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:27:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180430 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/99/7209950.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_7209950
loop_
_publ_author_name
'Białońska, Agata'
'Ciunik, Zbigniew'
_publ_section_title
;
 Solid solutions of quasi-isomorphous diastereomeric salts -- kinetics
 versus thermodynamics
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5681
_journal_paper_doi               10.1039/c3ce40512e
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C23 H27 N2 O4, C10 H9 N2 O5, 2(C H4 O)'
_chemical_formula_sum            'C35 H44 N4 O11'
_chemical_formula_weight         696.74
_chemical_name_systematic
;
brucinium N-(3-nitrobenzoy)-(D~0.55~L~0.45~)-alaninate methanol disolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.144(3)
_cell_length_b                   7.893(2)
_cell_length_c                   34.093(5)
_cell_measurement_reflns_used    10844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.8511
_cell_measurement_theta_min      2.9815
_cell_volume                     3267.7(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.)
;
_computing_structure_solution
;
SIR2004 (Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori G.,
Spagna, R., J. Appl. Cryst. 2005. 38, 381-388.)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Sapphire2'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            46658
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         10056
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0828
_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)+(0.0801P)²+3.9284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                9071
_reflns_number_total             10056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40512e.txt
_cod_data_source_block           b3nb(dl)a1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7209950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4666(2) 0.9893(4) 0.67461(8) 0.0245(6) Uani 1 1 d . . .
O2 O 1.0502(2) 1.0532(4) 0.82434(8) 0.0278(6) Uani 1 1 d . . .
O3 O 1.1681(2) 1.0847(5) 0.76187(9) 0.0303(7) Uani 1 1 d . . .
O4 O 0.6452(3) 1.0232(6) 0.79698(9) 0.0411(9) Uani 1 1 d . . .
N1 N 0.7232(3) 0.9516(5) 0.73915(9) 0.0214(7) Uani 1 1 d . . .
N2 N 0.8247(3) 0.9096(5) 0.60926(10) 0.0258(7) Uani 1 1 d . . .
H2A H 0.8849 0.8986 0.5928 0.031 Uiso 1 1 calc R . .
C1 C 0.8823(3) 0.9996(5) 0.78701(11) 0.0229(8) Uani 1 1 d . . .
H1A H 0.8385 0.9930 0.8099 0.027 Uiso 1 1 calc R . .
C2 C 0.9942(3) 1.0315(6) 0.78938(11) 0.0247(8) Uani 1 1 d . . .
C3 C 1.0591(3) 1.0422(6) 0.75537(12) 0.0245(8) Uani 1 1 d . . .
C4 C 1.0129(3) 1.0126(5) 0.71861(11) 0.0236(8) Uani 1 1 d . . .
H4A H 1.0568 1.0161 0.6957 0.028 Uiso 1 1 calc R . .
C5 C 0.8994(3) 0.9773(5) 0.71595(11) 0.0216(7) Uani 1 1 d . . .
C6 C 0.8363(3) 0.9774(6) 0.74942(11) 0.0221(8) Uani 1 1 d . . .
C7 C 0.8321(3) 0.9300(5) 0.68039(11) 0.0202(7) Uani 1 1 d . . .
C8 C 0.7114(3) 0.9505(5) 0.69562(10) 0.0192(7) Uani 1 1 d . . .
H8A H 0.6654 0.8518 0.6870 0.023 Uiso 1 1 calc R . .
C9 C 0.6366(3) 1.0002(6) 0.76142(12) 0.0251(8) Uani 1 1 d . . .
C10 C 0.5293(3) 1.0300(6) 0.73987(12) 0.0243(8) Uani 1 1 d . . .
H10A H 0.4848 1.1087 0.7558 0.029 Uiso 1 1 calc R . .
H10B H 0.4892 0.9209 0.7388 0.029 Uiso 1 1 calc R . .
C11 C 0.5330(3) 1.1014(5) 0.69776(11) 0.0207(7) Uani 1 1 d . . .
H11A H 0.4986 1.2165 0.6975 0.025 Uiso 1 1 calc R . .
C12 C 0.4457(3) 1.0445(6) 0.63480(12) 0.0264(8) Uani 1 1 d . . .
H12A H 0.4413 1.1697 0.6342 0.032 Uiso 1 1 calc R . .
H12B H 0.3739 0.9989 0.6257 0.032 Uiso 1 1 calc R . .
C13 C 0.5349(3) 0.9860(6) 0.60744(12) 0.0255(8) Uani 1 1 d . . .
H13A H 0.5167 0.9088 0.5870 0.031 Uiso 1 1 calc R . .
C14 C 0.6390(3) 1.0400(5) 0.61117(11) 0.0223(7) Uani 1 1 d . . .
C15 C 0.7285(3) 0.9742(6) 0.58488(11) 0.0261(8) Uani 1 1 d . . .
H15A H 0.7537 1.0662 0.5674 0.031 Uiso 1 1 calc R . .
H15B H 0.6990 0.8814 0.5683 0.031 Uiso 1 1 calc R . .
C16 C 0.8015(4) 0.7379(6) 0.62690(12) 0.0308(9) Uani 1 1 d . . .
H16A H 0.8348 0.6467 0.6110 0.037 Uiso 1 1 calc R . .
H16B H 0.7212 0.7177 0.6286 0.037 Uiso 1 1 calc R . .
C17 C 0.8540(4) 0.7449(6) 0.66752(12) 0.0266(9) Uani 1 1 d . . .
H17A H 0.9339 0.7209 0.6665 0.032 Uiso 1 1 calc R . .
H17B H 0.8188 0.6633 0.6855 0.032 Uiso 1 1 calc R . .
C18 C 0.6534(3) 1.1170(5) 0.68467(11) 0.0190(7) Uani 1 1 d . . .
H18A H 0.6875 1.2065 0.7016 0.023 Uiso 1 1 calc R . .
C19 C 0.6753(3) 1.1705(5) 0.64186(11) 0.0213(7) Uani 1 1 d . . .
H19A H 0.6363 1.2798 0.6365 0.026 Uiso 1 1 calc R . .
C20 C 0.7999(3) 1.1996(5) 0.63876(12) 0.0222(8) Uani 1 1 d . . .
H20A H 0.8173 1.2516 0.6131 0.027 Uiso 1 1 calc R . .
H20B H 0.8254 1.2771 0.6598 0.027 Uiso 1 1 calc R . .
C21 C 0.8574(3) 1.0287(5) 0.64274(11) 0.0213(7) Uani 1 1 d . . .
H21A H 0.9387 1.0479 0.6417 0.026 Uiso 1 1 calc R . .
C22 C 0.9863(4) 1.0295(6) 0.85918(12) 0.0294(9) Uani 1 1 d . . .
H22A H 1.0332 1.0475 0.8824 0.044 Uiso 1 1 calc R . .
H22B H 0.9567 0.9140 0.8596 0.044 Uiso 1 1 calc R . .
H22C H 0.9254 1.1109 0.8593 0.044 Uiso 1 1 calc R . .
C23 C 1.2325(3) 1.1112(9) 0.72752(14) 0.0394(12) Uani 1 1 d . . .
H23A H 1.3079 1.1415 0.7352 0.059 Uiso 1 1 calc R . .
H23B H 1.2001 1.2031 0.7119 0.059 Uiso 1 1 calc R . .
H23C H 1.2335 1.0070 0.7119 0.059 Uiso 1 1 calc R . .
O1A O -0.0283(2) 0.6133(4) 0.82495(8) 0.0275(6) Uani 1 1 d . . .
O2A O 0.5432(2) 0.5496(4) 0.67375(8) 0.0281(6) Uani 1 1 d . . .
O3A O 0.6653(2) 0.5135(5) 0.73590(9) 0.0296(7) Uani 1 1 d . . .
O4A O 0.1397(3) 0.5829(6) 0.70182(9) 0.0392(9) Uani 1 1 d . . .
N1A N 0.2229(3) 0.6485(5) 0.75969(9) 0.0221(7) Uani 1 1 d . . .
N2A N 0.3359(3) 0.6833(5) 0.88954(10) 0.0285(8) Uani 1 1 d . . .
H2AA H 0.3974 0.6900 0.9060 0.034 Uiso 1 1 calc R . .
C1A C 0.3776(3) 0.6025(5) 0.71137(11) 0.0232(8) Uani 1 1 d . . .
H1AA H 0.3321 0.6101 0.6886 0.028 Uiso 1 1 calc R . .
C2A C 0.4901(3) 0.5701(5) 0.70882(11) 0.0219(7) Uani 1 1 d . . .
C3A C 0.5571(3) 0.5546(5) 0.74278(12) 0.0235(8) Uani 1 1 d . . .
C4A C 0.5135(3) 0.5836(5) 0.77948(11) 0.0212(7) Uani 1 1 d . . .
H4AA H 0.5591 0.5795 0.8023 0.025 Uiso 1 1 calc R . .
C5A C 0.4012(3) 0.6188(5) 0.78240(11) 0.0209(7) Uani 1 1 d . . .
C6A C 0.3348(3) 0.6234(5) 0.74908(11) 0.0213(7) Uani 1 1 d . . .
C7A C 0.3364(3) 0.6667(6) 0.81827(11) 0.0213(8) Uani 1 1 d . . .
C8A C 0.2143(3) 0.6480(5) 0.80347(11) 0.0190(7) Uani 1 1 d . . .
H8AA H 0.1700 0.7476 0.8122 0.023 Uiso 1 1 calc R . .
C9A C 0.1344(3) 0.6011(6) 0.73763(12) 0.0251(8) Uani 1 1 d . . .
C10A C 0.0275(3) 0.5727(6) 0.75953(12) 0.0281(9) Uani 1 1 d . . .
H10C H -0.0189 0.4952 0.7436 0.034 Uiso 1 1 calc R . .
H10D H -0.0116 0.6825 0.7608 0.034 Uiso 1 1 calc R . .
C11A C 0.0347(3) 0.4999(5) 0.80162(12) 0.0239(8) Uani 1 1 d . . .
H11B H -0.0003 0.3852 0.8020 0.029 Uiso 1 1 calc R . .
C12A C -0.0461(3) 0.5572(7) 0.86471(12) 0.0303(9) Uani 1 1 d . . .
H12C H -0.0511 0.4321 0.8652 0.036 Uiso 1 1 calc R . .
H12D H -0.1168 0.6034 0.8741 0.036 Uiso 1 1 calc R . .
C13A C 0.0458(3) 0.6139(7) 0.89174(12) 0.0302(9) Uani 1 1 d . . .
H13B H 0.0297 0.6916 0.9122 0.036 Uiso 1 1 calc R . .
C14A C 0.1488(3) 0.5590(6) 0.88799(12) 0.0274(9) Uani 1 1 d . . .
C15A C 0.2409(3) 0.6204(7) 0.91380(12) 0.0316(10) Uani 1 1 d . . .
H15C H 0.2663 0.5268 0.9310 0.038 Uiso 1 1 calc R . .
H15D H 0.2140 0.7132 0.9307 0.038 Uiso 1 1 calc R . .
C16A C 0.3163(4) 0.8551(6) 0.87286(13) 0.0310(10) Uani 1 1 d . . .
H16C H 0.3552 0.9421 0.8887 0.037 Uiso 1 1 calc R . .
H16D H 0.2367 0.8817 0.8724 0.037 Uiso 1 1 calc R . .
C17A C 0.3610(3) 0.8502(6) 0.83144(12) 0.0269(9) Uani 1 1 d . . .
H17C H 0.4411 0.8737 0.8313 0.032 Uiso 1 1 calc R . .
H17D H 0.3228 0.9332 0.8143 0.032 Uiso 1 1 calc R . .
C18A C 0.1558(3) 0.4844(5) 0.81444(11) 0.0207(7) Uani 1 1 d . . .
H18B H 0.1881 0.3948 0.7973 0.025 Uiso 1 1 calc R . .
C19A C 0.1809(3) 0.4275(6) 0.85706(12) 0.0250(8) Uani 1 1 d . . .
H19B H 0.1415 0.3188 0.8624 0.030 Uiso 1 1 calc R . .
C20A C 0.3054(3) 0.3970(6) 0.85930(12) 0.0252(8) Uani 1 1 d . . .
H20C H 0.3251 0.3432 0.8847 0.030 Uiso 1 1 calc R . .
H20D H 0.3279 0.3199 0.8379 0.030 Uiso 1 1 calc R . .
C21A C 0.3647(3) 0.5644(6) 0.85551(11) 0.0253(8) Uani 1 1 d . . .
H21B H 0.4458 0.5428 0.8562 0.030 Uiso 1 1 calc R . .
C22A C 0.4770(4) 0.5723(6) 0.63919(12) 0.0305(9) Uani 1 1 d . . .
H22D H 0.5223 0.5548 0.6159 0.046 Uiso 1 1 calc R . .
H22E H 0.4468 0.6874 0.6388 0.046 Uiso 1 1 calc R . .
H22F H 0.4165 0.4901 0.6391 0.046 Uiso 1 1 calc R . .
C23A C 0.7324(3) 0.4839(8) 0.77010(14) 0.0371(11) Uani 1 1 d . . .
H23D H 0.8076 0.4565 0.7621 0.056 Uiso 1 1 calc R . .
H23E H 0.7020 0.3890 0.7850 0.056 Uiso 1 1 calc R . .
H23F H 0.7334 0.5859 0.7865 0.056 Uiso 1 1 calc R . .
O5 O 1.0109(4) 0.8698(7) 0.57228(13) 0.0380(11) Uani 0.793(5) 1 d PU A 1
O6 O 0.9226(4) 1.0297(9) 0.52935(15) 0.0654(18) Uani 0.793(5) 1 d P A 1
O51 O 1.0236(16) 0.967(3) 0.5722(6) 0.043(4) Uani 0.207(5) 1 d PU A 2
O61 O 0.9241(15) 0.848(3) 0.5272(6) 0.045(4) Uani 0.207(5) 1 d PU A 2
O8 O 1.6582(3) 0.5980(5) 0.54738(14) 0.0541(11) Uani 1 1 d . . .
O9 O 1.6594(3) 0.3262(5) 0.55012(12) 0.0454(10) Uani 1 1 d . . .
N4 N 1.6113(3) 0.4586(6) 0.54618(10) 0.0311(8) Uani 1 1 d . A .
C24 C 1.0050(3) 0.9420(6) 0.53963(13) 0.0291(9) Uani 1 1 d . . .
C25 C 1.1036(3) 0.9378(6) 0.51141(14) 0.0286(9) Uani 1 1 d . . .
H251 H 1.1497 0.8347 0.5161 0.034 Uiso 0.207(5) 1 calc PR A 2
H25 H 1.1500 1.0335 0.5169 0.034 Uiso 0.793(5) 1 d PR A 1
C26 C 1.0644(5) 0.9458(11) 0.46809(17) 0.0579(18) Uani 1 1 d . . .
H26A H 1.1284 0.9426 0.4509 0.087 Uiso 1 1 calc R A .
H26B H 1.0235 1.0512 0.4636 0.087 Uiso 1 1 calc R . .
H26C H 1.0166 0.8488 0.4624 0.087 Uiso 1 1 calc R . .
O7 O 1.3211(5) 0.9163(6) 0.54215(18) 0.0276(11) Uani 0.793(5) 1 d PU . 1
N3 N 1.1671(3) 0.7882(6) 0.51753(13) 0.0224(9) Uani 0.793(5) 1 d P . 1
H3 H 1.1365 0.6901 0.5118 0.027 Uiso 0.793(5) 1 calc PR A 1
C27 C 1.2700(4) 0.7883(6) 0.53139(15) 0.0201(10) Uani 0.793(5) 1 d P . 1
C28 C 1.3244(4) 0.6133(6) 0.53399(13) 0.0295(9) Uani 1 1 d U . .
H28 H 1.2861 0.7175 0.5309 0.035 Uiso 0.207(5) 1 calc PR A 2
C29 C 1.4388(3) 0.6106(6) 0.53673(12) 0.0268(8) Uani 1 1 d U A .
H29A H 1.4800 0.7128 0.5359 0.032 Uiso 1 1 calc R . .
C30 C 1.4910(3) 0.4571(6) 0.54069(12) 0.0271(8) Uani 1 1 d U . .
C31 C 1.4366(4) 0.3040(7) 0.54190(14) 0.0355(11) Uani 1 1 d . A .
H31A H 1.4764 0.2009 0.5445 0.043 Uiso 1 1 calc R . .
C32 C 1.3229(5) 0.3037(8) 0.53919(19) 0.0446(13) Uani 1 1 d . . .
H32A H 1.2829 0.2003 0.5396 0.053 Uiso 0.793(5) 1 calc PR A 1
C33 C 1.2673(4) 0.4616(7) 0.53582(17) 0.0408(12) Uani 1 1 d . A .
H33A H 1.1891 0.4632 0.5348 0.049 Uiso 1 1 calc R . .
O71 O 1.317(2) 0.968(3) 0.5423(8) 0.031(4) Uani 0.207(5) 1 d PU . 2
N31 N 1.1658(13) 1.082(2) 0.5156(5) 0.024(3) Uani 0.207(5) 1 d PU . 2
H31 H 1.1364 1.1783 0.5075 0.028 Uiso 0.207(5) 1 calc PR A 2
C271 C 1.2711(14) 1.089(2) 0.5315(5) 0.019(4) Uani 0.207(5) 1 d P . 2
O5A O 0.5257(4) 0.6396(10) 0.92798(13) 0.0654(17) Uani 0.885(6) 1 d PU B 1
O6A O 0.4242(3) 0.7532(7) 0.97310(12) 0.0456(12) Uani 0.885(6) 1 d P B 1
O5B O 0.512(4) 0.737(8) 0.9257(13) 0.060(5) Uani 0.115(6) 1 d PU B 2
O6B O 0.432(5) 0.617(10) 0.9650(19) 0.102(14) Uani 0.115(6) 1 d PU B 2
O8A O 1.1593(3) 0.3019(5) 0.95679(12) 0.0409(9) Uani 1 1 d . . .
O9A O 1.1484(3) 0.0343(6) 0.94476(10) 0.0447(10) Uani 1 1 d . . .
N4A N 1.1069(3) 0.1700(6) 0.95318(10) 0.0298(8) Uani 1 1 d . B .
C24A C 0.5112(3) 0.6884(6) 0.96196(12) 0.0268(8) Uani 1 1 d . . .
C25A C 0.6088(3) 0.6752(6) 0.99131(12) 0.0247(8) Uani 1 1 d . . .
H25B H 0.6524 0.5700 0.9864 0.030 Uiso 0.115(6) 1 calc PR B 2
H25A H 0.6573 0.7691 0.9868 0.030 Uiso 0.885(6) 1 d PR B 1
C26A C 0.5710(4) 0.6813(8) 1.03410(13) 0.0358(11) Uani 1 1 d . . .
H26D H 0.6352 0.6729 1.0516 0.054 Uiso 1 1 calc R B .
H26E H 0.5210 0.5865 1.0391 0.054 Uiso 1 1 calc R . .
H26F H 0.5326 0.7884 1.0389 0.054 Uiso 1 1 calc R . .
O7A O 0.8206(3) 0.6435(5) 0.95755(11) 0.0229(8) Uani 0.885(6) 1 d PU . 1
N3A N 0.6708(3) 0.5192(5) 0.98487(11) 0.0195(8) Uani 0.885(6) 1 d P . 1
H3A H 0.6409 0.4223 0.9918 0.023 Uiso 0.885(6) 1 calc PR B 1
C27A C 0.7714(3) 0.5168(5) 0.96884(12) 0.0163(8) Uani 0.885(6) 1 d P . 1
O7B O 0.825(3) 0.708(4) 0.9611(11) 0.029(5) Uani 0.115(6) 1 d PU . 2
N3B N 0.672(3) 0.827(6) 0.9804(12) 0.044(9) Uani 0.115(6) 1 d PU . 2
H3B H 0.6393 0.9255 0.9815 0.053 Uiso 0.115(6) 1 calc PR B 2
C27B C 0.778(3) 0.823(5) 0.9690(12) 0.030(8) Uani 0.115(6) 1 d PU . 2
C28A C 0.8231(3) 0.3424(5) 0.96499(13) 0.0231(8) Uani 1 1 d . . .
H28A H 0.7868 0.4483 0.9677 0.028 Uiso 0.115(6) 1 calc PR B 2
C29A C 0.9369(3) 0.3351(6) 0.96172(11) 0.0223(8) Uani 1 1 d . B .
H29B H 0.9798 0.4358 0.9619 0.027 Uiso 1 1 calc R . .
C30A C 0.9865(3) 0.1779(6) 0.95825(11) 0.0249(8) Uani 1 1 d . . .
C31A C 0.9291(4) 0.0286(6) 0.95754(15) 0.0368(11) Uani 1 1 d . B .
H31B H 0.9658 -0.0772 0.9553 0.044 Uiso 1 1 calc R . .
C32A C 0.8155(5) 0.0375(7) 0.9603(2) 0.0508(15) Uani 1 1 d . . .
H32C H 0.7732 -0.0636 0.9594 0.061 Uiso 0.885(6) 1 calc PR B 1
C33A C 0.7631(4) 0.1918(7) 0.96426(18) 0.0408(12) Uani 1 1 d . B .
H33B H 0.6852 0.1953 0.9665 0.049 Uiso 1 1 calc R . .
O100 O 1.1637(13) 0.8560(14) 0.6380(4) 0.088(3) Uani 0.536(13) 1 d PDU C 1
H100 H 1.1075 0.9011 0.6279 0.132 Uiso 0.536(13) 1 calc PR C 1
C100 C 1.2000(17) 0.726(2) 0.6139(6) 0.115(4) Uani 0.536(13) 1 d PDU C 1
H101 H 1.1390 0.6870 0.5972 0.172 Uiso 0.536(13) 1 calc PR C 1
H102 H 1.2268 0.6317 0.6301 0.172 Uiso 0.536(13) 1 calc PR C 1
H103 H 1.2599 0.7676 0.5975 0.172 Uiso 0.536(13) 1 calc PR C 1
O200 O 1.0416(5) 0.3424(11) 0.65146(19) 0.0687(18) Uani 0.786(12) 1 d PDU D 1
H200 H 1.0666 0.4050 0.6694 0.103 Uiso 0.786(12) 1 calc PR D 1
C200 C 1.1219(7) 0.3182(14) 0.6232(3) 0.067(2) Uani 0.786(12) 1 d PDU D 1
H201 H 1.1361 0.1967 0.6201 0.101 Uiso 0.786(12) 1 calc PR D 1
H202 H 1.1900 0.3754 0.6315 0.101 Uiso 0.786(12) 1 calc PR D 1
H203 H 1.0963 0.3655 0.5981 0.101 Uiso 0.786(12) 1 calc PR D 1
O110 O 1.1559(13) 1.0051(13) 0.6318(5) 0.106(3) Uani 0.464(13) 1 d PDU C 2
H110 H 1.1175 1.0211 0.6115 0.158 Uiso 0.464(13) 1 calc PR C 2
C110 C 1.175(3) 0.8327(17) 0.6364(10) 0.093(3) Uani 0.464(13) 1 d PDU C 2
H111 H 1.1704 0.8027 0.6642 0.140 Uiso 0.464(13) 1 calc PR C 2
H112 H 1.2493 0.8054 0.6269 0.140 Uiso 0.464(13) 1 calc PR C 2
H113 H 1.1205 0.7683 0.6213 0.140 Uiso 0.464(13) 1 calc PR C 2
O210 O 1.0181(19) 0.419(5) 0.6511(5) 0.075(4) Uani 0.214(12) 1 d PDU D 2
H210 H 1.0576 0.4546 0.6697 0.113 Uiso 0.214(12) 1 calc PR D 2
C210 C 1.0775(10) 0.4248(12) 0.6165(4) 0.071(3) Uani 0.214(12) 1 d PDU D 2
H211 H 1.1394 0.3454 0.6182 0.107 Uiso 0.214(12) 1 calc PR D 2
H212 H 1.1056 0.5399 0.6125 0.107 Uiso 0.214(12) 1 calc PR D 2
H213 H 1.0295 0.3932 0.5944 0.107 Uiso 0.214(12) 1 calc PR D 2
O300 O 0.6539(10) 0.6554(12) 0.8679(4) 0.083(3) Uani 0.458(10) 1 d PRDU E 1
H300 H 0.6114 0.6269 0.8860 0.125 Uiso 0.458(10) 1 calc PR E 1
C300 C 0.6922(16) 0.8281(16) 0.8746(6) 0.086(4) Uani 0.458(10) 1 d PDU E 1
H301 H 0.6296 0.9062 0.8727 0.129 Uiso 0.458(10) 1 calc PR E 1
H302 H 0.7468 0.8578 0.8548 0.129 Uiso 0.458(10) 1 calc PR E 1
H303 H 0.7258 0.8363 0.9008 0.129 Uiso 0.458(10) 1 calc PR E 1
O400 O 0.5473(8) 0.256(2) 0.8479(4) 0.085(3) Uani 0.458(10) 1 d PDU E 1
H400 H 0.5692 0.1793 0.8328 0.127 Uiso 0.458(10) 1 calc PR E 1
C400 C 0.6385(13) 0.311(3) 0.8731(5) 0.080(3) Uani 0.458(10) 1 d PDU E 1
H401 H 0.6697 0.4159 0.8627 0.120 Uiso 0.458(10) 1 calc PR E 1
H402 H 0.6953 0.2228 0.8738 0.120 Uiso 0.458(10) 1 calc PR E 1
H403 H 0.6115 0.3309 0.8997 0.120 Uiso 0.458(10) 1 calc PR E 1
O310 O 0.6615(10) 0.5418(11) 0.8681(4) 0.088(3) Uani 0.542(10) 1 d PDU E 2
H310 H 0.6164 0.5351 0.8866 0.133 Uiso 0.542(10) 1 calc PR E 2
C310 C 0.6797(15) 0.7199(15) 0.8583(5) 0.079(3) Uani 0.542(10) 1 d PDU E 2
H311 H 0.6531 0.7916 0.8797 0.119 Uiso 0.542(10) 1 calc PR E 2
H312 H 0.6396 0.7477 0.8341 0.119 Uiso 0.542(10) 1 calc PR E 2
H313 H 0.7586 0.7397 0.8546 0.119 Uiso 0.542(10) 1 calc PR E 2
O410 O 0.5252(10) 0.200(2) 0.8500(4) 0.088(3) Uani 0.542(10) 1 d PDU E 2
H410 H 0.5463 0.1221 0.8350 0.132 Uiso 0.542(10) 1 calc PR E 2
C410 C 0.6072(13) 0.226(3) 0.8810(4) 0.082(3) Uani 0.542(10) 1 d PDU E 2
H411 H 0.6464 0.3323 0.8764 0.122 Uiso 0.542(10) 1 calc PR E 2
H412 H 0.6598 0.1316 0.8810 0.122 Uiso 0.542(10) 1 calc PR E 2
H413 H 0.5705 0.2308 0.9064 0.122 Uiso 0.542(10) 1 calc PR E 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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11 O1 C12 115.1(3) . .
C2 O2 C22 115.7(3) . .
C3 O3 C23 115.8(3) . .
C9 N1 C6 124.8(3) . .
C9 N1 C8 119.4(3) . .
C6 N1 C8 109.1(3) . .
C16 N2 C15 112.0(4) . .
C16 N2 C21 107.6(3) . .
C15 N2 C21 113.3(3) . .
C16 N2 H2A 107.9 . .
C15 N2 H2A 107.9 . .
C21 N2 H2A 107.9 . .
C2 C1 C6 117.2(4) . .
C2 C1 H1A 121.4 . .
C6 C1 H1A 121.4 . .
O2 C2 C1 123.3(4) . .
O2 C2 C3 115.4(3) . .
C1 C2 C3 121.3(3) . .
O3 C3 C4 124.3(4) . .
O3 C3 C2 115.2(3) . .
C4 C3 C2 120.5(3) . .
C3 C4 C5 118.5(4) . .
C3 C4 H4A 120.7 . .
C5 C4 H4A 120.7 . .
C6 C5 C4 119.9(3) . .
C6 C5 C7 111.4(3) . .
C4 C5 C7 128.7(3) . .
C5 C6 C1 122.4(3) . .
C5 C6 N1 109.8(3) . .
C1 C6 N1 127.9(3) . .
C5 C7 C21 115.9(3) . .
C5 C7 C17 111.7(3) . .
C21 C7 C17 101.8(3) . .
C5 C7 C8 102.1(3) . .
C21 C7 C8 114.9(3) . .
C17 C7 C8 110.8(3) . .
N1 C8 C18 106.0(3) . .
N1 C8 C7 104.5(3) . .
C18 C8 C7 115.8(3) . .
N1 C8 H8A 110.1 . .
C18 C8 H8A 110.1 . .
C7 C8 H8A 110.1 . .
O4 C9 N1 122.4(4) . .
O4 C9 C10 121.4(4) . .
N1 C9 C10 116.2(3) . .
C9 C10 C11 118.4(3) . .
C9 C10 H10A 107.7 . .
C11 C10 H10A 107.7 . .
C9 C10 H10B 107.7 . .
C11 C10 H10B 107.7 . .
H10A C10 H10B 107.1 . .
O1 C11 C18 114.9(3) . .
O1 C11 C10 105.4(3) . .
C18 C11 C10 109.7(3) . .
O1 C11 H11A 108.9 . .
C18 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
O1 C12 C13 111.6(3) . .
O1 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
O1 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
C14 C13 C12 121.8(4) . .
C14 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
C13 C14 C15 121.3(4) . .
C13 C14 C19 123.0(4) . .
C15 C14 C19 115.7(3) . .
C14 C15 N2 110.3(3) . .
C14 C15 H15A 109.6 . .
N2 C15 H15A 109.6 . .
C14 C15 H15B 109.6 . .
N2 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
N2 C16 C17 104.6(4) . .
N2 C16 H16A 110.8 . .
C17 C16 H16A 110.8 . .
N2 C16 H16B 110.8 . .
C17 C16 H16B 110.8 . .
H16A C16 H16B 108.9 . .
C16 C17 C7 102.8(3) . .
C16 C17 H17A 111.2 . .
C7 C17 H17A 111.2 . .
C16 C17 H17B 111.2 . .
C7 C17 H17B 111.2 . .
H17A C17 H17B 109.1 . .
C8 C18 C11 107.2(3) . .
C8 C18 C19 112.4(3) . .
C11 C18 C19 118.0(3) . .
C8 C18 H18A 106.2 . .
C11 C18 H18A 106.2 . .
C19 C18 H18A 106.2 . .
C14 C19 C20 109.3(3) . .
C14 C19 C18 114.3(3) . .
C20 C19 C18 106.6(3) . .
C14 C19 H19A 108.9 . .
C20 C19 H19A 108.9 . .
C18 C19 H19A 108.9 . .
C21 C20 C19 108.2(3) . .
C21 C20 H20A 110.1 . .
C19 C20 H20A 110.1 . .
C21 C20 H20B 110.1 . .
C19 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
C20 C21 N2 111.3(3) . .
C20 C21 C7 115.3(3) . .
N2 C21 C7 105.0(3) . .
C20 C21 H21A 108.3 . .
N2 C21 H21A 108.3 . .
C7 C21 H21A 108.3 . .
O2 C22 H22A 109.5 . .
O2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O3 C23 H23A 109.5 . .
O3 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O3 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C11A O1A C12A 114.7(3) . .
C2A O2A C22A 115.9(3) . .
C3A O3A C23A 115.8(3) . .
C9A N1A C6A 124.9(3) . .
C9A N1A C8A 119.2(3) . .
C6A N1A C8A 109.3(3) . .
C16A N2A C15A 112.9(4) . .
C16A N2A C21A 107.8(3) . .
C15A N2A C21A 113.2(4) . .
C16A N2A H2AA 107.6 . .
C15A N2A H2AA 107.6 . .
C21A N2A H2AA 107.6 . .
C2A C1A C6A 116.9(4) . .
C2A C1A H1AA 121.5 . .
C6A C1A H1AA 121.5 . .
O2A C2A C1A 123.1(4) . .
O2A C2A C3A 115.5(3) . .
C1A C2A C3A 121.4(3) . .
O3A C3A C4A 124.7(4) . .
O3A C3A C2A 115.1(3) . .
C4A C3A C2A 120.2(3) . .
C3A C4A C5A 118.8(3) . .
C3A C4A H4AA 120.6 . .
C5A C4A H4AA 120.6 . .
C6A C5A C4A 120.4(3) . .
C6A C5A C7A 110.7(3) . .
C4A C5A C7A 128.7(3) . .
C5A C6A C1A 122.0(3) . .
C5A C6A N1A 110.1(3) . .
C1A C6A N1A 127.9(3) . .
C5A C7A C21A 115.0(3) . .
C5A C7A C17A 111.7(3) . .
C21A C7A C17A 102.2(3) . .
C5A C7A C8A 102.4(3) . .
C21A C7A C8A 114.6(3) . .
C17A C7A C8A 111.2(3) . .
N1A C8A C18A 106.6(3) . .
N1A C8A C7A 104.1(3) . .
C18A C8A C7A 116.3(3) . .
N1A C8A H8AA 109.9 . .
C18A C8A H8AA 109.9 . .
C7A C8A H8AA 109.9 . .
O4A C9A N1A 122.1(4) . .
O4A C9A C10A 121.6(4) . .
N1A C9A C10A 116.3(4) . .
C9A C10A C11A 118.0(3) . .
C9A C10A H10C 107.8 . .
C11A C10A H10C 107.8 . .
C9A C10A H10D 107.8 . .
C11A C10A H10D 107.8 . .
H10C C10A H10D 107.1 . .
O1A C11A C18A 114.2(3) . .
O1A C11A C10A 105.0(3) . .
C18A C11A C10A 109.7(3) . .
O1A C11A H11B 109.3 . .
C18A C11A H11B 109.3 . .
C10A C11A H11B 109.3 . .
O1A C12A C13A 111.4(3) . .
O1A C12A H12C 109.3 . .
C13A C12A H12C 109.3 . .
O1A C12A H12D 109.3 . .
C13A C12A H12D 109.3 . .
H12C C12A H12D 108.0 . .
C14A C13A C12A 122.3(4) . .
C14A C13A H13B 118.8 . .
C12A C13A H13B 118.8 . .
C13A C14A C15A 122.3(4) . .
C13A C14A C19A 122.2(4) . .
C15A C14A C19A 115.5(4) . .
C14A C15A N2A 110.8(3) . .
C14A C15A H15C 109.5 . .
N2A C15A H15C 109.5 . .
C14A C15A H15D 109.5 . .
N2A C15A H15D 109.5 . .
H15C C15A H15D 108.1 . .
N2A C16A C17A 106.0(4) . .
N2A C16A H16C 110.5 . .
C17A C16A H16C 110.5 . .
N2A C16A H16D 110.5 . .
C17A C16A H16D 110.5 . .
H16C C16A H16D 108.7 . .
C16A C17A C7A 103.0(4) . .
C16A C17A H17C 111.2 . .
C7A C17A H17C 111.2 . .
C16A C17A H17D 111.2 . .
C7A C17A H17D 111.2 . .
H17C C17A H17D 109.1 . .
C8A C18A C11A 108.1(3) . .
C8A C18A C19A 112.9(3) . .
C11A C18A C19A 117.9(3) . .
C8A C18A H18B 105.6 . .
C11A C18A H18B 105.6 . .
C19A C18A H18B 105.6 . .
C20A C19A C14A 109.3(3) . .
C20A C19A C18A 106.0(3) . .
C14A C19A C18A 113.6(3) . .
C20A C19A H19B 109.3 . .
C14A C19A H19B 109.3 . .
C18A C19A H19B 109.3 . .
C21A C20A C19A 109.2(3) . .
C21A C20A H20C 109.8 . .
C19A C20A H20C 109.8 . .
C21A C20A H20D 109.8 . .
C19A C20A H20D 109.8 . .
H20C C20A H20D 108.3 . .
C20A C21A N2A 110.9(3) . .
C20A C21A C7A 115.3(3) . .
N2A C21A C7A 104.6(3) . .
C20A C21A H21B 108.6 . .
N2A C21A H21B 108.6 . .
C7A C21A H21B 108.6 . .
O2A C22A H22D 109.5 . .
O2A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
O2A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
O3A C23A H23D 109.5 . .
O3A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
O3A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
O9 N4 O8 123.0(4) . .
O9 N4 C30 119.1(4) . .
O8 N4 C30 117.8(4) . .
O51 C24 O5 37.9(12) . .
O51 C24 O6 108.7(12) . .
O5 C24 O6 122.3(4) . .
O51 C24 O61 123.7(15) . .
O5 C24 O61 93.8(10) . .
O6 C24 O61 68.2(10) . .
O51 C24 C25 117.4(10) . .
O5 C24 C25 120.4(4) . .
O6 C24 C25 117.1(4) . .
O61 C24 C25 111.9(9) . .
N31 C25 N3 112.1(8) . .
N31 C25 C24 110.2(8) . .
N3 C25 C24 110.4(4) . .
N31 C25 C26 103.2(8) . .
N3 C25 C26 109.5(5) . .
C24 C25 C26 111.2(4) . .
N31 C25 H251 110.7 . .
N3 C25 H251 1.6 . .
C24 C25 H251 110.7 . .
C26 C25 H251 110.7 . .
N31 C25 H25 6.1 . .
N3 C25 H25 107.9 . .
C24 C25 H25 108.6 . .
C26 C25 H25 109.1 . .
H251 C25 H25 106.4 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 N3 C25 123.8(4) . .
C27 N3 H3 118.1 . .
C25 N3 H3 118.1 . .
O7 C27 N3 124.8(5) . .
O7 C27 C28 120.2(5) . .
N3 C27 C28 115.0(4) . .
C33 C28 C29 118.9(4) . .
C33 C28 C27 124.4(4) . .
C29 C28 C27 116.5(4) . .
C33 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C27 C28 H28 4.9 . .
C30 C29 C28 118.6(4) . .
C30 C29 H29A 120.7 . .
C28 C29 H29A 120.7 . .
C29 C30 C31 123.8(4) . .
C29 C30 N4 117.5(4) . .
C31 C30 N4 118.6(4) . .
C30 C31 C32 118.6(5) . .
C30 C31 H31A 120.7 . .
C32 C31 H31A 120.7 . .
C31 C32 C33 118.5(5) . .
C31 C32 C271 110.7(7) . 1_545
C33 C32 C271 129.8(7) . 1_545
C31 C32 H32A 120.8 . .
C33 C32 H32A 120.8 . .
C271 C32 H32A 13.8 1_545 .
C28 C33 C32 121.6(4) . .
C28 C33 H33A 119.2 . .
C32 C33 H33A 119.2 . .
C25 N31 C271 125.1(15) . .
C25 N31 H25 13.7 . .
C271 N31 H25 113.6 . .
C25 N31 H31 117.5 . .
C271 N31 H31 117.5 . .
H25 N31 H31 128.3 . .
O71 C271 N31 122(2) . .
O71 C271 C32 123.7(17) . 1_565
N31 C271 C32 113.9(13) . 1_565
O9A N4A O8A 123.7(4) . .
O9A N4A C30A 118.5(4) . .
O8A N4A C30A 117.8(4) . .
O6B C24A O5A 93(3) . .
O6B C24A O6A 56(4) . .
O5A C24A O6A 123.3(4) . .
O6B C24A O5B 104(4) . .
O5A C24A O5B 36(2) . .
O6A C24A O5B 101(2) . .
O6B C24A C25A 124(3) . .
O5A C24A C25A 118.0(4) . .
O6A C24A C25A 118.7(4) . .
O5B C24A C25A 129(2) . .
N3A C25A N3B 111.9(17) . .
N3A C25A C26A 109.2(4) . .
N3B C25A C26A 112.1(17) . .
N3A C25A C24A 110.6(3) . .
N3B C25A C24A 100.6(17) . .
C26A C25A C24A 112.2(3) . .
N3A C25A H25B 1.5 . .
N3B C25A H25B 110.5 . .
C26A C25A H25B 110.5 . .
C24A C25A H25B 110.5 . .
N3A C25A H25A 108.0 . .
N3B C25A H25A 7.6 . .
C26A C25A H25A 108.6 . .
C24A C25A H25A 108.1 . .
H25B C25A H25A 106.7 . .
C25A C26A H26D 109.5 . .
C25A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C25A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C27A N3A C25A 123.0(4) . .
C27A N3A H3A 118.5 . .
C25A N3A H3A 118.5 . .
O7A C27A N3A 124.3(4) . .
O7A C27A C28A 120.4(3) . .
N3A C27A C28A 115.2(4) . .
C27B N3B C25A 124(4) . .
C27B N3B H25A 115.6 . .
C25A N3B H25A 13.6 . .
C27B N3B H3B 118.0 . .
C25A N3B H3B 118.0 . .
H25A N3B H3B 125.2 . .
O7B C27B N3B 125(4) . .
O7B C27B C32A 128(4) . 1_565
N3B C27B C32A 106(3) . 1_565
C29A C28A C33A 118.9(4) . .
C29A C28A C27A 117.2(4) . .
C33A C28A C27A 123.9(4) . .
C29A C28A H28A 120.5 . .
C33A C28A H28A 120.5 . .
C27A C28A H28A 3.3 . .
C30A C29A C28A 118.6(4) . .
C30A C29A H29B 120.7 . .
C28A C29A H29B 120.7 . .
C31A C30A C29A 123.4(4) . .
C31A C30A N4A 117.8(4) . .
C29A C30A N4A 118.7(4) . .
C30A C31A C32A 117.5(4) . .
C30A C31A H31B 121.3 . .
C32A C31A H31B 121.3 . .
C33A C32A C31A 120.8(5) . .
C33A C32A C27B 134.8(14) . 1_545
C31A C32A C27B 102.5(14) . 1_545
C33A C32A H32C 119.6 . .
C31A C32A H32C 119.6 . .
C27B C32A H32C 21.1 1_545 .
C32A C33A C28A 120.8(4) . .
C32A C33A H33B 119.6 . .
C28A C33A H33B 119.6 . .
C100 O100 H100 109.5 . .
O100 C100 H101 109.5 . .
O100 C100 H102 109.5 . .
H101 C100 H102 109.5 . .
O100 C100 H103 109.5 . .
H101 C100 H103 109.5 . .
H102 C100 H103 109.5 . .
C200 O200 H200 109.5 . .
O200 C200 H201 109.5 . .
O200 C200 H202 109.5 . .
H201 C200 H202 109.5 . .
O200 C200 H203 109.5 . .
H201 C200 H203 109.5 . .
H202 C200 H203 109.5 . .
C110 O110 H110 109.5 . .
O110 C110 H111 109.5 . .
O110 C110 H112 109.5 . .
H111 C110 H112 109.5 . .
O110 C110 H113 109.5 . .
H111 C110 H113 109.5 . .
H112 C110 H113 109.5 . .
C210 O210 H210 109.5 . .
O210 C210 H211 109.5 . .
O210 C210 H212 109.5 . .
H211 C210 H212 109.5 . .
O210 C210 H213 109.5 . .
H211 C210 H213 109.5 . .
H212 C210 H213 109.5 . .
C300 O300 H300 109.5 . .
O300 C300 H301 109.5 . .
O300 C300 H302 109.5 . .
H301 C300 H302 109.5 . .
O300 C300 H303 109.5 . .
H301 C300 H303 109.5 . .
H302 C300 H303 109.5 . .
C400 O400 H400 109.5 . .
O400 C400 H401 109.5 . .
O400 C400 H402 109.5 . .
H401 C400 H402 109.5 . .
O400 C400 H403 109.5 . .
H401 C400 H403 109.5 . .
H402 C400 H403 109.5 . .
C310 O310 H310 109.5 . .
O310 C310 H311 109.5 . .
O310 C310 H312 109.5 . .
H311 C310 H312 109.5 . .
O310 C310 H313 109.5 . .
H311 C310 H313 109.5 . .
H312 C310 H313 109.5 . .
C410 O410 H410 109.5 . .
O410 C410 H411 109.5 . .
O410 C410 H412 109.5 . .
H411 C410 H412 109.5 . .
O410 C410 H413 109.5 . .
H411 C410 H413 109.5 . .
H412 C410 H413 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.430(5) .
O1 C12 1.445(5) .
O2 C2 1.377(4) .
O2 C22 1.438(5) .
O3 C3 1.382(5) .
O3 C23 1.430(5) .
O4 C9 1.229(5) .
N1 C9 1.359(5) .
N1 C6 1.429(5) .
N1 C8 1.490(5) .
N2 C16 1.510(6) .
N2 C15 1.515(5) .
N2 C21 1.528(5) .
N2 H2A 0.9300 .
C1 C2 1.383(5) .
C1 C6 1.403(5) .
C1 H1A 0.9500 .
C2 C3 1.412(6) .
C3 C4 1.387(5) .
C4 C5 1.408(5) .
C4 H4A 0.9500 .
C5 C6 1.382(5) .
C5 C7 1.502(5) .
C7 C21 1.536(5) .
C7 C17 1.549(6) .
C7 C8 1.569(5) .
C8 C18 1.535(5) .
C8 H8A 1.0000 .
C9 C10 1.507(5) .
C10 C11 1.543(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C18 1.538(5) .
C11 H11A 1.0000 .
C12 C13 1.510(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.339(6) .
C13 H13A 0.9500 .
C14 C15 1.508(5) .
C14 C19 1.530(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.519(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.545(5) .
C18 H18A 1.0000 .
C19 C20 1.536(5) .
C19 H19A 1.0000 .
C20 C21 1.524(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O1A C11A 1.426(5) .
O1A C12A 1.444(5) .
O2A C2A 1.374(4) .
O2A C22A 1.431(5) .
O3A C3A 1.376(5) .
O3A C23A 1.434(6) .
O4A C9A 1.232(5) .
N1A C9A 1.357(5) .
N1A C6A 1.424(5) .
N1A C8A 1.497(5) .
N2A C16A 1.488(7) .
N2A C15A 1.511(5) .
N2A C21A 1.536(5) .
N2A H2AA 0.9300 .
C1A C2A 1.393(5) .
C1A C6A 1.402(5) .
C1A H1AA 0.9500 .
C2A C3A 1.414(6) .
C3A C4A 1.384(5) .
C4A C5A 1.396(5) .
C4A H4AA 0.9500 .
C5A C6A 1.387(5) .
C5A C7A 1.509(5) .
C7A C21A 1.540(6) .
C7A C17A 1.545(6) .
C7A C8A 1.569(5) .
C8A C18A 1.522(5) .
C8A H8AA 1.0000 .
C9A C10A 1.522(5) .
C10A C11A 1.547(6) .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C11A C18A 1.535(5) .
C11A H11B 1.0000 .
C12A C13A 1.508(6) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C13A C14A 1.331(6) .
C13A H13B 0.9500 .
C14A C15A 1.495(6) .
C14A C19A 1.533(6) .
C15A H15C 0.9900 .
C15A H15D 0.9900 .
C16A C17A 1.519(6) .
C16A H16C 0.9900 .
C16A H16D 0.9900 .
C17A H17C 0.9900 .
C17A H17D 0.9900 .
C18A C19A 1.548(5) .
C18A H18B 1.0000 .
C19A C20A 1.532(5) .
C19A H19B 1.0000 .
C20A C21A 1.511(6) .
C20A H20C 0.9900 .
C20A H20D 0.9900 .
C21A H21B 1.0000 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
O5 C24 1.252(7) .
O6 C24 1.263(6) .
O51 C24 1.15(2) .
O61 C24 1.300(18) .
O8 N4 1.239(6) .
O9 N4 1.204(5) .
N4 C30 1.472(5) .
C24 C25 1.545(6) .
C25 N31 1.375(17) .
C25 N3 1.424(6) .
C25 C26 1.548(7) .
C25 H251 1.0000 .
C25 H25 0.9599 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O7 C27 1.239(7) .
N3 C27 1.332(6) .
N3 H3 0.8800 .
C27 C28 1.533(7) .
C28 C33 1.385(7) .
C28 C29 1.392(6) .
C28 H28 0.9500 .
C29 C30 1.373(6) .
C29 H29A 0.9500 .
C30 C31 1.378(7) .
C31 C32 1.383(7) .
C31 H31A 0.9500 .
C32 C33 1.422(8) .
C32 C271 1.83(2) 1_545
C32 H32A 0.9500 .
C33 H33A 0.9500 .
O71 C271 1.16(3) .
N31 C271 1.39(2) .
N31 H25 0.4332 .
N31 H31 0.8800 .
C271 C32 1.827(19) 1_565
O5A C24A 1.235(6) .
O6A C24A 1.236(5) .
O5B C24A 1.30(5) .
O6B C24A 1.12(7) .
O8A N4A 1.226(6) .
O9A N4A 1.220(6) .
N4A C30A 1.476(5) .
C24A C25A 1.547(6) .
C25A N3A 1.461(5) .
C25A N3B 1.47(4) .
C25A C26A 1.535(6) .
C25A H25B 1.0000 .
C25A H25A 0.9601 .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
O7A C27A 1.229(6) .
N3A C27A 1.343(5) .
N3A H3A 0.8800 .
C27A C28A 1.519(6) .
O7B C27B 1.10(5) .
N3B C27B 1.35(6) .
N3B H25A 0.5356 .
N3B H3B 0.8800 .
C27B C32A 1.78(4) 1_565
C28A C29A 1.388(5) .
C28A C33A 1.395(6) .
C28A H28A 0.9500 .
C29A C30A 1.385(6) .
C29A H29B 0.9500 .
C30A C31A 1.369(7) .
C31A C32A 1.386(7) .
C31A H31B 0.9500 .
C32A C33A 1.381(8) .
C32A C27B 1.78(4) 1_545
C32A H32C 0.9500 .
C33A H33B 0.9500 .
O100 C100 1.389(9) .
O100 H100 0.8400 .
C100 H101 0.9800 .
C100 H102 0.9800 .
C100 H103 0.9800 .
O200 C200 1.392(8) .
O200 H200 0.8400 .
C200 H201 0.9800 .
C200 H202 0.9800 .
C200 H203 0.9800 .
O110 C110 1.390(9) .
O110 H110 0.8400 .
C110 H111 0.9800 .
C110 H112 0.9800 .
C110 H113 0.9800 .
O210 C210 1.390(9) .
O210 H210 0.8400 .
C210 H211 0.9800 .
C210 H212 0.9800 .
C210 H213 0.9800 .
O300 C300 1.457(10) .
O300 H300 0.8400 .
C300 H301 0.9800 .
C300 H302 0.9800 .
C300 H303 0.9800 .
O400 C400 1.459(10) .
O400 H400 0.8400 .
C400 H401 0.9800 .
C400 H402 0.9800 .
C400 H403 0.9800 .
O310 C310 1.462(10) .
O310 H310 0.8400 .
C310 H311 0.9800 .
C310 H312 0.9800 .
C310 H313 0.9800 .
O410 C410 1.458(10) .
O410 H410 0.8400 .
C410 H411 0.9800 .
C410 H412 0.9800 .
C410 H413 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O5 0.93 1.71 2.621(6) 167.1 .
N2 H2A O51 0.93 1.91 2.78(2) 153.8 .
N2A H2AA O5B 0.93 1.58 2.49(4) 164.9 .
N2A H2AA O5A 0.93 1.77 2.662(6) 160.2 .
N3 H3 O6 0.88 2.02 2.804(7) 148.5 2_746
N31 H31 O61 0.88 1.93 2.77(2) 160.1 2_756
N3A H3A O6A 0.88 1.96 2.798(6) 157.5 2_647
O100 H100 O5 0.84 2.23 2.896(16) 135.8 .
O200 H200 O4A 0.84 1.99 2.816(8) 167.1 1_655
O110 H110 O51 0.84 1.80 2.59(3) 156.8 .
O210 H210 O4A 0.84 1.79 2.61(3) 164.1 1_655
O300 H300 O5A 0.84 1.78 2.589(13) 160.8 .
O400 H400 O4 0.84 1.97 2.801(16) 169.7 1_545
O410 H410 O4 0.84 1.94 2.718(14) 153.5 1_545
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_4
C22 O2 C2 C1 4.0(6) . .
C22 O2 C2 C3 -175.4(4) . .
C6 C1 C2 O2 -179.0(4) . .
C6 C1 C2 C3 0.4(6) . .
C23 O3 C3 C4 4.9(7) . .
C23 O3 C3 C2 -174.5(4) . .
O2 C2 C3 O3 -4.3(6) . .
C1 C2 C3 O3 176.3(4) . .
O2 C2 C3 C4 176.2(4) . .
C1 C2 C3 C4 -3.2(7) . .
O3 C3 C4 C5 -177.4(4) . .
C2 C3 C4 C5 2.1(6) . .
C3 C4 C5 C6 1.8(6) . .
C3 C4 C5 C7 -175.5(4) . .
C4 C5 C6 C1 -4.7(7) . .
C7 C5 C6 C1 173.0(4) . .
C4 C5 C6 N1 175.5(4) . .
C7 C5 C6 N1 -6.7(5) . .
C2 C1 C6 C5 3.6(6) . .
C2 C1 C6 N1 -176.7(4) . .
C9 N1 C6 C5 -156.4(4) . .
C8 N1 C6 C5 -5.5(5) . .
C9 N1 C6 C1 23.9(7) . .
C8 N1 C6 C1 174.8(4) . .
C6 C5 C7 C21 140.8(4) . .
C4 C5 C7 C21 -41.7(6) . .
C6 C5 C7 C17 -103.2(4) . .
C4 C5 C7 C17 74.3(5) . .
C6 C5 C7 C8 15.2(4) . .
C4 C5 C7 C8 -167.3(4) . .
C9 N1 C8 C18 44.4(5) . .
C6 N1 C8 C18 -108.3(3) . .
C9 N1 C8 C7 167.3(4) . .
C6 N1 C8 C7 14.6(4) . .
C5 C7 C8 N1 -17.3(4) . .
C21 C7 C8 N1 -143.6(3) . .
C17 C7 C8 N1 101.7(3) . .
C5 C7 C8 C18 98.9(4) . .
C21 C7 C8 C18 -27.3(5) . .
C17 C7 C8 C18 -142.0(3) . .
C6 N1 C9 O4 -23.0(7) . .
C8 N1 C9 O4 -171.1(4) . .
C6 N1 C9 C10 155.2(4) . .
C8 N1 C9 C10 7.1(6) . .
O4 C9 C10 C11 144.7(5) . .
N1 C9 C10 C11 -33.5(6) . .
C12 O1 C11 C18 -67.2(4) . .
C12 O1 C11 C10 171.9(3) . .
C9 C10 C11 O1 128.3(4) . .
C9 C10 C11 C18 4.1(5) . .
C11 O1 C12 C13 87.9(4) . .
O1 C12 C13 C14 -64.2(5) . .
C12 C13 C14 C15 177.0(4) . .
C12 C13 C14 C19 -2.9(6) . .
C13 C14 C15 N2 -127.4(4) . .
C19 C14 C15 N2 52.6(5) . .
C16 N2 C15 C14 77.0(4) . .
C21 N2 C15 C14 -45.0(5) . .
C15 N2 C16 C17 -142.0(3) . .
C21 N2 C16 C17 -16.8(4) . .
N2 C16 C17 C7 36.8(4) . .
C5 C7 C17 C16 -166.8(3) . .
C21 C7 C17 C16 -42.6(4) . .
C8 C7 C17 C16 80.1(4) . .
N1 C8 C18 C11 -71.7(3) . .
C7 C8 C18 C11 173.0(3) . .
N1 C8 C18 C19 157.1(3) . .
C7 C8 C18 C19 41.8(4) . .
O1 C11 C18 C8 -72.1(4) . .
C10 C11 C18 C8 46.4(4) . .
O1 C11 C18 C19 55.9(5) . .
C10 C11 C18 C19 174.4(3) . .
C13 C14 C19 C20 178.4(4) . .
C15 C14 C19 C20 -1.5(5) . .
C13 C14 C19 C18 59.1(5) . .
C15 C14 C19 C18 -120.8(4) . .
C8 C18 C19 C14 58.7(4) . .
C11 C18 C19 C14 -66.9(4) . .
C8 C18 C19 C20 -62.2(4) . .
C11 C18 C19 C20 172.3(3) . .
C14 C19 C20 C21 -55.3(4) . .
C18 C19 C20 C21 68.6(4) . .
C19 C20 C21 N2 62.9(4) . .
C19 C20 C21 C7 -56.5(4) . .
C16 N2 C21 C20 -135.4(3) . .
C15 N2 C21 C20 -11.0(4) . .
C16 N2 C21 C7 -10.0(4) . .
C15 N2 C21 C7 114.4(3) . .
C5 C7 C21 C20 -83.7(4) . .
C17 C7 C21 C20 154.9(3) . .
C8 C7 C21 C20 35.1(5) . .
C5 C7 C21 N2 153.5(3) . .
C17 C7 C21 N2 32.1(4) . .
C8 C7 C21 N2 -87.7(4) . .
C22A O2A C2A C1A 3.2(6) . .
C22A O2A C2A C3A -177.4(4) . .
C6A C1A C2A O2A -178.9(4) . .
C6A C1A C2A C3A 1.7(6) . .
C23A O3A C3A C4A 6.2(6) . .
C23A O3A C3A C2A -175.2(4) . .
O2A C2A C3A O3A -2.8(5) . .
C1A C2A C3A O3A 176.7(4) . .
O2A C2A C3A C4A 175.9(4) . .
C1A C2A C3A C4A -4.7(6) . .
O3A C3A C4A C5A -177.9(4) . .
C2A C3A C4A C5A 3.5(6) . .
C3A C4A C5A C6A 0.5(6) . .
C3A C4A C5A C7A -175.2(4) . .
C4A C5A C6A C1A -3.6(6) . .
C7A C5A C6A C1A 172.8(4) . .
C4A C5A C6A N1A 175.5(4) . .
C7A C5A C6A N1A -8.2(5) . .
C2A C1A C6A C5A 2.4(6) . .
C2A C1A C6A N1A -176.4(4) . .
C9A N1A C6A C5A -155.4(4) . .
C8A N1A C6A C5A -4.3(5) . .
C9A N1A C6A C1A 23.6(7) . .
C8A N1A C6A C1A 174.6(4) . .
C6A C5A C7A C21A 141.3(4) . .
C4A C5A C7A C21A -42.7(6) . .
C6A C5A C7A C17A -102.8(4) . .
C4A C5A C7A C17A 73.2(5) . .
C6A C5A C7A C8A 16.3(4) . .
C4A C5A C7A C8A -167.7(4) . .
C9A N1A C8A C18A 43.7(5) . .
C6A N1A C8A C18A -109.3(3) . .
C9A N1A C8A C7A 167.1(4) . .
C6A N1A C8A C7A 14.1(4) . .
C5A C7A C8A N1A -17.7(4) . .
C21A C7A C8A N1A -143.0(3) . .
C17A C7A C8A N1A 101.7(3) . .
C5A C7A C8A C18A 99.2(4) . .
C21A C7A C8A C18A -26.1(5) . .
C17A C7A C8A C18A -141.4(3) . .
C6A N1A C9A O4A -24.3(7) . .
C8A N1A C9A O4A -172.7(4) . .
C6A N1A C9A C10A 156.2(4) . .
C8A N1A C9A C10A 7.7(6) . .
O4A C9A C10A C11A 146.5(5) . .
N1A C9A C10A C11A -34.0(6) . .
C12A O1A C11A C18A -68.0(4) . .
C12A O1A C11A C10A 171.7(3) . .
C9A C10A C11A O1A 128.1(4) . .
C9A C10A C11A C18A 4.9(6) . .
C11A O1A C12A C13A 88.4(5) . .
O1A C12A C13A C14A -64.7(6) . .
C12A C13A C14A C15A 177.6(4) . .
C12A C13A C14A C19A -2.9(7) . .
C13A C14A C15A N2A -127.4(5) . .
C19A C14A C15A N2A 53.0(5) . .
C16A N2A C15A C14A 77.7(5) . .
C21A N2A C15A C14A -45.0(5) . .
C15A N2A C16A C17A -139.8(4) . .
C21A N2A C16A C17A -14.0(4) . .
N2A C16A C17A C7A 34.2(4) . .
C5A C7A C17A C16A -164.2(3) . .
C21A C7A C17A C16A -40.7(4) . .
C8A C7A C17A C16A 82.0(4) . .
N1A C8A C18A C11A -71.1(4) . .
C7A C8A C18A C11A 173.4(3) . .
N1A C8A C18A C19A 156.6(3) . .
C7A C8A C18A C19A 41.1(4) . .
O1A C11A C18A C8A -72.0(4) . .
C10A C11A C18A C8A 45.6(4) . .
O1A C11A C18A C19A 57.6(5) . .
C10A C11A C18A C19A 175.2(4) . .
C13A C14A C19A C20A 177.7(4) . .
C15A C14A C19A C20A -2.7(5) . .
C13A C14A C19A C18A 59.6(5) . .
C15A C14A C19A C18A -120.8(4) . .
C8A C18A C19A C20A -61.3(4) . .
C11A C18A C19A C20A 171.4(4) . .
C8A C18A C19A C14A 58.7(4) . .
C11A C18A C19A C14A -68.6(5) . .
C14A C19A C20A C21A -54.5(4) . .
C18A C19A C20A C21A 68.3(4) . .
C19A C20A C21A N2A 62.4(4) . .
C19A C20A C21A C7A -56.2(4) . .
C16A N2A C21A C20A -136.6(3) . .
C15A N2A C21A C20A -11.0(5) . .
C16A N2A C21A C7A -11.7(4) . .
C15A N2A C21A C7A 113.9(4) . .
C5A C7A C21A C20A -84.6(4) . .
C17A C7A C21A C20A 154.2(3) . .
C8A C7A C21A C20A 33.8(5) . .
C5A C7A C21A N2A 153.3(3) . .
C17A C7A C21A N2A 32.1(4) . .
C8A C7A C21A N2A -88.2(4) . .
O51 C24 C25 N31 -52.6(17) . .
O5 C24 C25 N31 -95.9(9) . .
O6 C24 C25 N31 79.6(10) . .
O61 C24 C25 N31 155.5(13) . .
O51 C24 C25 N3 71.9(15) . .
O5 C24 C25 N3 28.5(6) . .
O6 C24 C25 N3 -156.0(5) . .
O61 C24 C25 N3 -80.0(11) . .
O51 C24 C25 C26 -166.4(15) . .
O5 C24 C25 C26 150.3(6) . .
O6 C24 C25 C26 -34.2(7) . .
O61 C24 C25 C26 41.7(12) . .
N31 C25 N3 C27 9.4(10) . .
C24 C25 N3 C27 -114.0(5) . .
C26 C25 N3 C27 123.3(5) . .
C25 N3 C27 O7 3.3(9) . .
C25 N3 C27 C28 -177.5(4) . .
O7 C27 C28 C33 157.0(6) . .
N3 C27 C28 C33 -22.3(7) . .
O7 C27 C28 C29 -19.5(7) . .
N3 C27 C28 C29 161.2(4) . .
C33 C28 C29 C30 0.8(7) . .
C27 C28 C29 C30 177.4(4) . .
C28 C29 C30 C31 0.4(6) . .
C28 C29 C30 N4 -176.0(4) . .
O9 N4 C30 C29 179.3(4) . .
O8 N4 C30 C29 0.9(6) . .
O9 N4 C30 C31 2.7(6) . .
O8 N4 C30 C31 -175.7(4) . .
C29 C30 C31 C32 -0.4(7) . .
N4 C30 C31 C32 176.0(4) . .
C30 C31 C32 C33 -0.8(8) . .
C30 C31 C32 C271 168.6(7) . 1_545
C29 C28 C33 C32 -2.0(8) . .
C27 C28 C33 C32 -178.4(5) . .
C31 C32 C33 C28 2.0(9) . .
C271 C32 C33 C28 -165.1(9) 1_545 .
N3 C25 N31 C271 -12.5(19) . .
C24 C25 N31 C271 111.0(16) . .
C26 C25 N31 C271 -130.2(16) . .
C25 N31 C271 O71 1(3) . .
C25 N31 C271 C32 -171.8(12) . 1_565
O6B C24A C25A N3A 78(5) . .
O5A C24A C25A N3A -38.3(7) . .
O6A C24A C25A N3A 144.5(5) . .
O5B C24A C25A N3A -80(3) . .
O6B C24A C25A N3B -164(5) . .
O5A C24A C25A N3B 80.1(18) . .
O6A C24A C25A N3B -97.1(18) . .
O5B C24A C25A N3B 38(4) . .
O6B C24A C25A C26A -44(5) . .
O5A C24A C25A C26A -160.6(6) . .
O6A C24A C25A C26A 22.3(7) . .
O5B C24A C25A C26A 157(3) . .
N3B C25A N3A C27A -3.5(18) . .
C26A C25A N3A C27A -128.3(4) . .
C24A C25A N3A C27A 107.8(4) . .
C25A N3A C27A O7A -1.1(7) . .
C25A N3A C27A C28A 179.3(4) . .
N3A C25A N3B C27B -5(5) . .
C26A C25A N3B C27B 118(4) . .
C24A C25A N3B C27B -123(4) . .
C25A N3B C27B O7B 12(7) . .
C25A N3B C27B C32A -179(3) . 1_565
O7A C27A C28A C29A 21.9(6) . .
N3A C27A C28A C29A -158.4(4) . .
O7A C27A C28A C33A -157.5(5) . .
N3A C27A C28A C33A 22.1(6) . .
C33A C28A C29A C30A -0.6(6) . .
C27A C28A C29A C30A 179.9(4) . .
C28A C29A C30A C31A 0.6(6) . .
C28A C29A C30A N4A 177.6(4) . .
O9A N4A C30A C31A 7.1(6) . .
O8A N4A C30A C31A -174.6(4) . .
O9A N4A C30A C29A -170.1(4) . .
O8A N4A C30A C29A 8.2(5) . .
C29A C30A C31A C32A 0.4(7) . .
N4A C30A C31A C32A -176.7(5) . .
C30A C31A C32A C33A -1.2(9) . .
C30A C31A C32A C27B -167.8(14) . 1_545
C31A C32A C33A C28A 1.1(10) . .
C27B C32A C33A C28A 162.6(19) 1_545 .
C29A C28A C33A C32A -0.1(8) . .
C27A C28A C33A C32A 179.3(5) . .
