##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2016-05-25
_journal_date_accepted     2016-06-01
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2016
_journal_volume     72
_journal_issue      7
_journal_page_first     536
_journal_page_last     543
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229616008858
_journal_coeditor_code     SK3626
_publ_contact_author_name     'Carl Henrik Görbitz'
_publ_contact_author_address
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo, Norway
;
_publ_contact_author_email     c.h.gorbitz@kjemi.uio.no
_publ_contact_author_fax     '+47 22 85 54 41'
_publ_contact_author_phone     '+47 22 85 54 60'
_publ_section_title
;
A phase transition from monoclinic C2 with Z' = 1 to triclinic
P1 with Z' = 4 for the quasiracemate L-2-aminobutyric
acid--D-methionine (1/1)
;
loop_
    _publ_author_name
    _publ_author_address
    'Görbitz, Carl Henrik'
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo
Norway
;
    'Wragg, David S.'
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo
Norway
;
    'Bakke, Ingrid Marie Bergh'
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo
Norway
;
    'Fleischer, Christian'
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo
Norway
;
    'Grønnevik, Gaute'
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo
Norway
;
    'Mykland, Maria'
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo
Norway
;
    'Park, Yoomin'
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo
Norway
;
    'Trovik, Kristian Wiedicke'
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo
Norway
;
    'Serigstad, Halvard'
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo
Norway
;
    'Sundsli, Bård Edgar Vestheim'
;
Department of Chemistry
University of Oslo
PO Box 1033 Blindern
N-0315 Oslo
Norway
;
_publ_section_synopsis
;
A phase transition taking place at 229 K upon cooling produces twinned crystals
with triclinic symmetry. Massive side-chain disorder due to steric conflict
under ambient conditions is at low temperature avoided by adopting a high
Z' packing arrangement with a heterogeneous mix of side-chain
conformations.
;
data_103
_audit_creation_method     SHELXL-2013
_database_code_depnum_ccdc_archive     'CCDC 1483015'
_chemical_name_systematic
;\
(S)-2-Aminobutanoic acid--\
(R)-2-amino-4-(methylsulfanyl)butanoic acid (1/1)
;
_chemical_name_common
;
L-2-Aminobutyric acid--D-methionine (1/1)
L-Abu:D-Met
;
_chemical_formula_moiety     'C4 H9 N O2, C5 H11 N O2 S'
_chemical_formula_sum     'C9 H20 N2 O4 S4'
_chemical_formula_iupac     'C4 H9 N O2, C5 H11 N O2 S'
_chemical_formula_weight     252.33
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P 1'
_space_group_name_Hall     'P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
_cell_length_a     9.4890(15)
_cell_length_b     9.8774(15)
_cell_length_c     15.079(2)
_cell_angle_alpha     71.429(4)
_cell_angle_beta     75.650(4)
_cell_angle_gamma     89.369(4)
_cell_volume     1294.4(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6485
_cell_measurement_theta_min     2.95
_cell_measurement_theta_max     50.12
_cell_measurement_temperature     103(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.69
_exptl_crystal_size_mid     0.65
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.295
_exptl_crystal_F_000     544
_exptl_absorpt_coefficient_mu     0.253
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_absorpt_correction_T_min     0.888
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     103(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
                               'Bruker D8 Venture with Photon 100 CMOS detector'
_diffrn_measurement_method
                           'Sets of exposures each taken over 0.5° ω rotation'
_diffrn_detector_area_resol_mean     8.3
_diffrn_reflns_number     4175
_diffrn_reflns_av_R_equivalents     0.069
_diffrn_reflns_theta_min     2.199
_diffrn_reflns_theta_max     25.161
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.933
_diffrn_measured_fraction_theta_full     0.925
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     18
_refine_special_details
;
The final refinement was done against the HKLF 5 type file for twin component 1
with intensities corrected for overlap with component 2.
;
_reflns_number_total     4175
_reflns_number_gt     3442
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0954
_refine_ls_R_factor_gt     0.0716
_refine_ls_wR_factor_gt     0.1661
_refine_ls_wR_factor_ref     0.1861
_refine_ls_goodness_of_fit_ref     1.063
_refine_ls_restrained_S_all     1.018
_refine_ls_number_reflns     4175
_refine_ls_number_parameters     628
_refine_ls_number_restraints     461
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1022P)²+1.2420P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.426
_refine_diff_density_min     -0.452
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack     0.18(12)
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
APEX2 (Bruker, 2014)
;
_computing_structure_solution
;
APEX2 (Bruker, 2014)
;
_computing_structure_refinement
;
SHELXT (Sheldrick, 2015a)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1E 0.4882(8) 0.7762(9) 0.4273(6) 0.0217(15) Uani d 1 . .
    O O2E 0.6454(9) 0.9697(9) 0.3503(6) 0.0254(16) Uani d 1 . .
    N N1E 0.6829(10) 0.5925(10) 0.3894(6) 0.0187(18) Uani d 1 . .
    H H1E 0.6025 0.5605 0.3771 0.028 Uiso calc 1 A 1
    H H2E 0.6637 0.5839 0.4532 0.028 Uiso calc 1 A 1
    H H3E 0.7587 0.5396 0.3744 0.028 Uiso calc 1 A 1
    C C1E 0.6080(12) 0.8369(12) 0.3740(8) 0.022(2) Uani d 1 . .
    C C21E 0.722(4) 0.746(5) 0.3294(12) 0.016(3) Uani d 0.650(19) B 1
    H H21E 0.8232 0.7765 0.3270 0.020 Uiso calc 0.650(19) B 1
    C C31E 0.706(2) 0.7613(18) 0.2269(11) 0.018(4) Uani d 0.650(19) B 1
    H H31E 0.7729 0.6987 0.1996 0.022 Uiso calc 0.650(19) B 1
    H H32E 0.6051 0.7294 0.2317 0.022 Uiso calc 0.650(19) B 1
    C C41E 0.7402(17) 0.9146(16) 0.1596(11) 0.024(4) Uani d 0.650(19) B 1
    H H41E 0.7594 0.9163 0.0924 0.036 Uiso calc 0.650(19) B 1
    H H42E 0.8265 0.9559 0.1692 0.036 Uiso calc 0.650(19) B 1
    H H43E 0.6569 0.9708 0.1738 0.036 Uiso calc 0.650(19) B 1
    C C22E 0.709(7) 0.746(8) 0.3413(19) 0.016(3) Uani d 0.350(19) B 2
    H H22E 0.7995 0.7704 0.3579 0.020 Uiso calc 0.350(19) B 2
    C C32E 0.760(3) 0.776(4) 0.2306(18) 0.018(4) Uani d 0.350(19) B 2
    H H33E 0.8165 0.8701 0.1995 0.022 Uiso calc 0.350(19) B 2
    H H34E 0.8247 0.7018 0.2173 0.022 Uiso calc 0.350(19) B 2
    C C42E 0.632(3) 0.776(3) 0.187(2) 0.032(9) Uani d 0.350(19) B 2
    H H44E 0.6679 0.7910 0.1179 0.049 Uiso calc 0.350(19) B 2
    H H45E 0.5708 0.8540 0.1966 0.049 Uiso calc 0.350(19) B 2
    H H46E 0.5738 0.6845 0.2193 0.049 Uiso calc 0.350(19) B 2
    O O1G -0.0238(8) 0.7764(9) 0.4295(5) 0.0199(15) Uani d 1 . .
    O O2G 0.1385(9) 0.9672(9) 0.3650(6) 0.0241(16) Uani d 1 . .
    N N1G 0.1730(10) 0.5925(10) 0.3956(6) 0.0169(17) Uani d 1 . .
    H H1G 0.0927 0.5744 0.3772 0.025 Uiso calc 1 C 1
    H H2G 0.1505 0.5692 0.4612 0.025 Uiso calc 1 C 1
    H H3G 0.2457 0.5394 0.3761 0.025 Uiso calc 1 C 1
    C C1G 0.0984(11) 0.8378(12) 0.3845(8) 0.016(2) Uani d 1 . .
    C C21G 0.223(3) 0.749(3) 0.3497(10) 0.013(3) Uani d 0.655(16) D 1
    H H21G 0.3082 0.7673 0.3729 0.015 Uiso calc 0.655(16) D 1
    C C31G 0.2710(16) 0.7912(18) 0.2389(10) 0.020(3) Uani d 0.655(16) D 1
    H H31G 0.3371 0.7200 0.2217 0.024 Uiso calc 0.655(16) D 1
    H H32G 0.3280 0.8850 0.2130 0.024 Uiso calc 0.655(16) D 1
    C C41G 0.1474(18) 0.801(2) 0.1884(12) 0.038(5) Uani d 0.655(16) D 1
    H H41G 0.1891 0.8205 0.1189 0.057 Uiso calc 0.655(16) D 1
    H H42G 0.0876 0.8795 0.1983 0.057 Uiso calc 0.655(16) D 1
    H H43G 0.0867 0.7109 0.2157 0.057 Uiso calc 0.655(16) D 1
    C C22G 0.204(6) 0.742(5) 0.3380(16) 0.013(3) Uani d 0.345(16) D 2
    H H22G 0.3059 0.7702 0.3361 0.015 Uiso calc 0.345(16) D 2
    C C32G 0.198(4) 0.763(2) 0.2337(17) 0.020(3) Uani d 0.345(16) D 2
    H H33G 0.0982 0.7322 0.2351 0.024 Uiso calc 0.345(16) D 2
    H H34G 0.2657 0.6996 0.2081 0.024 Uiso calc 0.345(16) D 2
    C C42G 0.236(4) 0.917(3) 0.163(2) 0.041 Uiso d 0.345(16) D 2
    H H44G 0.2552 0.9158 0.0965 0.062 Uiso calc 0.345(16) D 2
    H H45G 0.3230 0.9574 0.1724 0.062 Uiso calc 0.345(16) D 2
    H H46G 0.1541 0.9753 0.1758 0.062 Uiso calc 0.345(16) D 2
    O O1B 0.7309(8) 0.0760(9) 0.5794(5) 0.0193(15) Uani d 1 . .
    O O2B 0.5663(9) -0.1107(9) 0.6611(5) 0.0206(15) Uani d 1 . .
    N N1B 0.5415(10) 0.2694(10) 0.6085(6) 0.0180(18) Uani d 1 . .
    H H1B 0.5610 0.2727 0.5456 0.027 Uiso calc 1 E 1
    H H2B 0.6207 0.3072 0.6188 0.027 Uiso calc 1 E 1
    H H3B 0.4636 0.3209 0.6217 0.027 Uiso calc 1 E 1
    C C1B 0.6101(11) 0.0203(11) 0.6330(7) 0.015(2) Uani d 1 . .
    C C21B 0.5069(18) 0.1143(18) 0.6746(9) 0.012(3) Uani d 0.832(16) F 1
    H H21B 0.4033 0.0821 0.6834 0.015 Uiso calc 0.832(16) F 1
    C C31B 0.5322(14) 0.1196(13) 0.7718(9) 0.022(3) Uani d 0.832(16) F 1
    H H31B 0.6369 0.1447 0.7621 0.026 Uiso calc 0.832(16) F 1
    H H32B 0.4762 0.1957 0.7904 0.026 Uiso calc 0.832(16) F 1
    C C41B 0.4870(15) -0.0208(14) 0.8529(9) 0.028(3) Uani d 0.832(16) F 1
    H H41B 0.5204 -0.1000 0.8278 0.034 Uiso calc 0.832(16) F 1
    H H42B 0.3792 -0.0323 0.8748 0.034 Uiso calc 0.832(16) F 1
    S S11B 0.5587(10) -0.0350(10) 0.9551(6) 0.0320(13) Uani d 0.832(16) F 1
    C C22B 0.496(7) 0.142(10) 0.672(3) 0.012(3) Uani d 0.168(16) F 2
    H H22B 0.4009 0.1208 0.6606 0.015 Uiso calc 0.168(16) F 2
    C C32B 0.471(4) 0.072(6) 0.784(2) 0.022(3) Uani d 0.168(16) F 2
    H H33B 0.4100 0.1324 0.8171 0.026 Uiso calc 0.168(16) F 2
    H H34B 0.4162 -0.0227 0.8047 0.026 Uiso calc 0.168(16) F 2
    C C42B 0.611(3) 0.052(7) 0.815(2) 0.028 Uiso d 0.168(16) F 2
    H H43B 0.6721 0.1438 0.7854 0.034 Uiso calc 0.168(16) F 2
    H H44B 0.6653 -0.0196 0.7889 0.034 Uiso calc 0.168(16) F 2
    S S12B 0.586(4) -0.006(4) 0.944(2) 0.0320(13) Uani d 0.168(16) F 2
    C C5B 0.4806(19) 0.1149(18) 0.9896(12) 0.070(4) Uani d 1 . .
    H H51B 0.5421 0.2029 0.9499 0.105 Uiso calc 1 F 1
    H H52B 0.4752 0.0981 1.0581 0.105 Uiso calc 1 F 1
    H H53B 0.3824 0.1249 0.9795 0.105 Uiso calc 1 F 1
    O O1C 0.1618(9) 0.5833(9) 0.5859(5) 0.0187(15) Uani d 1 . .
    O O2C 0.2785(9) 0.3947(9) 0.6496(5) 0.0218(15) Uani d 1 . .
    N N1C 0.3431(10) 0.7672(10) 0.6111(6) 0.0172(18) Uani d 1 . .
    H H1C 0.3786 0.7749 0.5477 0.026 Uiso calc 1 G 1
    H H2C 0.4045 0.8184 0.6283 0.026 Uiso calc 1 G 1
    H H3C 0.2533 0.8020 0.6199 0.026 Uiso calc 1 G 1
    C C1C 0.2529(11) 0.5241(11) 0.6314(7) 0.017(2) Uani d 1 . .
    C C21C 0.3315(12) 0.6130(11) 0.6725(7) 0.016(2) Uani d 0.936(19) H 1
    H H21C 0.4318 0.5802 0.6714 0.019 Uiso calc 0.936(19) H 1
    C C31C 0.2519(14) 0.6019(17) 0.7758(8) 0.025(3) Uani d 0.936(19) H 1
    H H31C 0.3024 0.6698 0.7959 0.029 Uiso calc 0.936(19) H 1
    H H32C 0.1518 0.6319 0.7767 0.029 Uiso calc 0.936(19) H 1
    C C41C 0.2423(17) 0.4538(14) 0.8491(9) 0.046(4) Uani d 0.936(19) H 1
    H H41C 0.1728 0.3906 0.8395 0.069 Uiso calc 0.936(19) H 1
    H H42C 0.2093 0.4595 0.9147 0.069 Uiso calc 0.936(19) H 1
    H H43C 0.3386 0.4154 0.8406 0.069 Uiso calc 0.936(19) H 1
    C C22C 0.3315(12) 0.6130(11) 0.6725(7) 0.016(2) Uani d 0.064(19) H 2
    H H22C 0.4342 0.5851 0.6584 0.019 Uiso calc 0.064(19) H 2
    C C32C 0.295(7) 0.60(2) 0.780(3) 0.025(3) Uani d 0.064(19) H 2
    H H33C 0.3525 0.5201 0.8116 0.029 Uiso calc 0.064(19) H 2
    H H34C 0.3269 0.6867 0.7868 0.029 Uiso calc 0.064(19) H 2
    C C42C 0.135(8) 0.56(2) 0.832(4) 0.043 Uiso d 0.064(19) H 2
    H H44C 0.1167 0.5768 0.8944 0.065 Uiso calc 0.064(19) H 2
    H H45C 0.1103 0.4584 0.8433 0.065 Uiso calc 0.064(19) H 2
    H H46C 0.0760 0.6196 0.7926 0.065 Uiso calc 0.064(19) H 2
    O O1A 0.6717(9) 0.5869(9) 0.5775(5) 0.0223(16) Uani d 1 . .
    O O2A 0.7779(9) 0.3929(9) 0.6481(6) 0.0253(17) Uani d 1 . .
    N N1A 0.8362(10) 0.7636(10) 0.6190(6) 0.0182(18) Uani d 1 . .
    H H1A 0.8781 0.7730 0.5559 0.027 Uiso calc 1 . .
    H H2A 0.8933 0.8132 0.6402 0.027 Uiso calc 1 . .
    H H3A 0.7466 0.7986 0.6244 0.027 Uiso calc 1 . .
    C C1A 0.7533(11) 0.5238(11) 0.6283(7) 0.015(2) Uani d 1 . .
    C C2A 0.8209(12) 0.6072(11) 0.6795(7) 0.015(2) Uani d 1 . .
    H H21A 0.9196 0.5737 0.6838 0.018 Uiso calc 1 . .
    C C3A 0.7253(12) 0.5865(12) 0.7813(7) 0.020(2) Uani d 1 . .
    H H31A 0.6277 0.6187 0.7759 0.025 Uiso calc 1 . .
    H H32A 0.7127 0.4828 0.8183 0.025 Uiso calc 1 . .
    C C4A 0.7816(14) 0.6632(14) 0.8375(8) 0.033(3) Uani d 1 . .
    H H41A 0.8633 0.6143 0.8593 0.050 Uiso calc 1 . .
    H H42A 0.7036 0.6638 0.8938 0.050 Uiso calc 1 . .
    H H43A 0.8148 0.7619 0.7962 0.050 Uiso calc 1 . .
    O O1D 0.2394(8) 0.0842(9) 0.5821(5) 0.0199(15) Uani d 1 . .
    O O2D 0.0771(9) -0.1056(9) 0.6484(6) 0.0235(16) Uani d 1 . .
    N N1D 0.0419(10) 0.2701(10) 0.6116(6) 0.0174(18) Uani d 1 . .
    H H1D 0.1266 0.2935 0.6231 0.026 Uiso calc 1 . .
    H H2D -0.0295 0.3230 0.6332 0.026 Uiso calc 1 . .
    H H3D 0.0549 0.2887 0.5469 0.026 Uiso calc 1 . .
    C C1D 0.1136(11) 0.0239(11) 0.6276(7) 0.017(2) Uani d 1 . .
    C C2D -0.0015(11) 0.1146(11) 0.6635(7) 0.015(2) Uani d 1 . .
    H H21D -0.0939 0.0912 0.6491 0.018 Uiso calc 1 . .
    C C3D -0.0319(12) 0.0811(12) 0.7747(8) 0.023(2) Uani d 1 . .
    H H3D1 -0.0917 0.1553 0.7932 0.028 Uiso calc 1 . .
    H H3D2 -0.0895 -0.0122 0.8078 0.028 Uiso calc 1 . .
    C C4D 0.1018(12) 0.0757(12) 0.8090(7) 0.018(2) Uani d 1 . .
    H H41D 0.1563 0.1709 0.7792 0.021 Uiso calc 1 . .
    H H42D 0.1645 0.0059 0.7869 0.021 Uiso calc 1 . .
    S S1D 0.0656(6) 0.0256(7) 0.9401(3) 0.0325(7) Uani d 1 . .
    C C5D 0.0043(15) -0.1595(13) 0.9737(9) 0.045(3) Uani d 1 . .
    H H51D -0.0163 -0.2035 1.0442 0.067 Uiso calc 1 . .
    H H52D 0.0804 -0.2095 0.9423 0.067 Uiso calc 1 . .
    H H53D -0.0846 -0.1666 0.9530 0.067 Uiso calc 1 . .
    O O1F 1.0361(8) 0.2797(9) 0.4270(5) 0.0188(15) Uani d 1 . .
    O O2F 0.9497(9) 0.4753(9) 0.3402(5) 0.0191(15) Uani d 1 . .
    N N1F 0.8716(10) 0.0993(10) 0.3897(6) 0.0204(19) Uani d 1 . .
    H H1F 0.8202 0.0452 0.3678 0.031 Uiso calc 1 . .
    H H2F 0.8223 0.0955 0.4505 0.031 Uiso calc 1 . .
    H H3F 0.9607 0.0647 0.3907 0.031 Uiso calc 1 . .
    C C1F 0.9638(11) 0.3423(12) 0.3695(7) 0.014(2) Uani d 1 . .
    C C2F 0.8907(11) 0.2522(11) 0.3233(7) 0.014(2) Uani d 1 . .
    H H21F 0.7935 0.2878 0.3168 0.017 Uiso calc 1 . .
    C C3F 0.9860(13) 0.2558(12) 0.2243(7) 0.025(2) Uani d 1 . .
    H H31F 0.9476 0.1799 0.2048 0.030 Uiso calc 1 . .
    H H32F 1.0864 0.2350 0.2296 0.030 Uiso calc 1 . .
    C C4F 0.9907(12) 0.4011(13) 0.1457(8) 0.030(2) Uani d 1 . .
    H H41F 1.0681 0.4030 0.0875 0.036 Uiso calc 1 . .
    H H42F 1.0192 0.4770 0.1691 0.036 Uiso calc 1 . .
    S S1F 0.8245(6) 0.4444(7) 0.1104(3) 0.0323(7) Uani d 1 . .
    C C5F 0.8195(14) 0.3254(15) 0.0423(10) 0.043(3) Uani d 1 . .
    H H51F 0.7314 0.3377 0.0185 0.065 Uiso calc 1 . .
    H H52F 0.8184 0.2261 0.0840 0.065 Uiso calc 1 . .
    H H53F 0.9059 0.3474 -0.0128 0.065 Uiso calc 1 . .
    O O1H 0.5591(9) 0.2715(9) 0.4217(5) 0.0199(15) Uani d 1 . .
    O O2H 0.4370(9) 0.4621(9) 0.3640(5) 0.0199(15) Uani d 1 . .
    N N1H 0.3774(10) 0.0867(10) 0.3991(6) 0.0181(18) Uani d 1 . .
    H H1H 0.3123 0.0346 0.3854 0.027 Uiso calc 1 . .
    H H2H 0.3545 0.0712 0.4640 0.027 Uiso calc 1 . .
    H H3H 0.4689 0.0596 0.3798 0.027 Uiso calc 1 . .
    C C1H 0.4635(12) 0.3306(12) 0.3809(7) 0.015(2) Uani d 1 . .
    C C2H 0.3720(12) 0.2416(12) 0.3469(7) 0.016(2) Uani d 1 . .
    H H21H 0.2685 0.2667 0.3634 0.020 Uiso calc 1 . .
    C C3H 0.4209(12) 0.2687(11) 0.2378(7) 0.018(2) Uani d 1 . .
    H H31H 0.5268 0.2569 0.2192 0.022 Uiso calc 1 . .
    H H32H 0.3696 0.1962 0.2220 0.022 Uiso calc 1 . .
    C C4H 0.3910(13) 0.4173(12) 0.1788(7) 0.021(2) Uani d 1 . .
    H H41H 0.4578 0.4897 0.1832 0.025 Uiso calc 1 . .
    H H42H 0.2896 0.4371 0.2056 0.025 Uiso calc 1 . .
    S S1H 0.4164(6) 0.4304(7) 0.0537(3) 0.0288(6) Uani d 1 . .
    C C5H 0.3796(15) 0.6137(14) 0.0066(9) 0.044(3) Uani d 1 . .
    H H51H 0.4409 0.6738 0.0250 0.066 Uiso calc 1 . .
    H H52H 0.2766 0.6251 0.0331 0.066 Uiso calc 1 . .
    H H53H 0.4012 0.6427 -0.0641 0.066 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1E C1E . 1.246(12) ?
    O2E C1E . 1.274(12) ?
    N1E C22E . 1.45(8) ?
    N1E C21E . 1.49(4) ?
    N1E H1E . 0.9100 ?
    N1E H2E . 0.9100 ?
    N1E H3E . 0.9100 ?
    C1E C22E . 1.41(6) ?
    C1E C21E . 1.56(3) ?
    C21E C31E . 1.549(18) ?
    C21E H21E . 1.0000 ?
    C31E C41E . 1.516(18) ?
    C31E H31E . 0.9900 ?
    C31E H32E . 0.9900 ?
    C41E H41E . 0.9800 ?
    C41E H42E . 0.9800 ?
    C41E H43E . 0.9800 ?
    C22E C32E . 1.548(18) ?
    C22E H22E . 1.0000 ?
    C32E C42E . 1.515(18) ?
    C32E H33E . 0.9900 ?
    C32E H34E . 0.9900 ?
    C42E H44E . 0.9800 ?
    C42E H45E . 0.9800 ?
    C42E H46E . 0.9800 ?
    O1G C1G . 1.240(11) ?
    O2G C1G . 1.257(11) ?
    N1G C22G . 1.44(4) ?
    N1G C21G . 1.51(2) ?
    N1G H1G . 0.9100 ?
    N1G H2G . 0.9100 ?
    N1G H3G . 0.9100 ?
    C1G C21G . 1.55(3) ?
    C1G C22G . 1.57(5) ?
    C21G C31G . 1.535(16) ?
    C21G H21G . 1.0000 ?
    C31G C41G . 1.536(19) ?
    C31G H31G . 0.9900 ?
    C31G H32G . 0.9900 ?
    C41G H41G . 0.9800 ?
    C41G H42G . 0.9800 ?
    C41G H43G . 0.9800 ?
    C22G C32G . 1.535(16) ?
    C22G H22G . 1.0000 ?
    C32G C42G . 1.535(19) ?
    C32G H33G . 0.9900 ?
    C32G H34G . 0.9900 ?
    C42G H44G . 0.9800 ?
    C42G H45G . 0.9800 ?
    C42G H46G . 0.9800 ?
    O1B C1B . 1.241(11) ?
    O2B C1B . 1.265(11) ?
    N1B C22B . 1.31(8) ?
    N1B C21B . 1.524(16) ?
    N1B H1B . 0.9100 ?
    N1B H2B . 0.9100 ?
    N1B H3B . 0.9100 ?
    C1B C21B . 1.503(16) ?
    C1B C22B . 1.76(9) ?
    C21B C31B . 1.560(16) ?
    C21B H21B . 1.0000 ?
    C31B C41B . 1.508(15) ?
    C31B H31B . 0.9900 ?
    C31B H32B . 0.9900 ?
    C41B S11B . 1.799(13) ?
    C41B H41B . 0.9900 ?
    C41B H42B . 0.9900 ?
    S11B C5B . 1.813(16) ?
    C22B C32B . 1.560(16) ?
    C22B H22B . 1.0000 ?
    C32B C42B . 1.508(16) ?
    C32B H33B . 0.9900 ?
    C32B H34B . 0.9900 ?
    C42B S12B . 1.799(13) ?
    C42B H43B . 0.9900 ?
    C42B H44B . 0.9900 ?
    S12B C5B . 1.75(5) ?
    C5B H51B . 0.9800 ?
    C5B H52B . 0.9800 ?
    C5B H53B . 0.9800 ?
    O1C C1C . 1.259(11) ?
    O2C C1C . 1.253(11) ?
    N1C C21C . 1.498(11) ?
    N1C H1C . 0.9100 ?
    N1C H2C . 0.9100 ?
    N1C H3C . 0.9100 ?
    C1C C21C . 1.517(14) ?
    C21C C31C . 1.522(14) ?
    C21C H21C . 1.0000 ?
    C31C C41C . 1.515(17) ?
    C31C H31C . 0.9900 ?
    C31C H32C . 0.9900 ?
    C41C H41C . 0.9800 ?
    C41C H42C . 0.9800 ?
    C41C H43C . 0.9800 ?
    C32C C42C . 1.515(17) ?
    C32C H33C . 0.9900 ?
    C32C H34C . 0.9900 ?
    C42C H44C . 0.9800 ?
    C42C H45C . 0.9800 ?
    C42C H46C . 0.9800 ?
    O1A C1A . 1.247(11) ?
    O2A C1A . 1.263(10) ?
    N1A C2A . 1.510(11) ?
    N1A H1A . 0.9100 ?
    N1A H2A . 0.9100 ?
    N1A H3A . 0.9100 ?
    C1A C2A . 1.533(13) ?
    C2A C3A . 1.528(14) ?
    C2A H21A . 1.0000 ?
    C3A C4A . 1.490(15) ?
    C3A H31A . 0.9900 ?
    C3A H32A . 0.9900 ?
    C4A H41A . 0.9800 ?
    C4A H42A . 0.9800 ?
    C4A H43A . 0.9800 ?
    O1D C1D . 1.264(11) ?
    O2D C1D . 1.247(11) ?
    N1D C2D . 1.494(11) ?
    N1D H1D . 0.9100 ?
    N1D H2D . 0.9100 ?
    N1D H3D . 0.9100 ?
    C1D C2D . 1.511(13) ?
    C2D C3D . 1.553(13) ?
    C2D H21D . 1.0000 ?
    C3D C4D . 1.478(14) ?
    C3D H3D1 . 0.9900 ?
    C3D H3D2 . 0.9900 ?
    C4D S1D . 1.821(9) ?
    C4D H41D . 0.9900 ?
    C4D H42D . 0.9900 ?
    S1D C5D . 1.796(12) ?
    C5D H51D . 0.9800 ?
    C5D H52D . 0.9800 ?
    C5D H53D . 0.9800 ?
    O1F C1F . 1.244(11) ?
    O2F C1F . 1.263(11) ?
    N1F C2F . 1.506(11) ?
    N1F H1F . 0.9100 ?
    N1F H2F . 0.9100 ?
    N1F H3F . 0.9100 ?
    C1F C2F . 1.551(13) ?
    C2F C3F . 1.532(14) ?
    C2F H21F . 1.0000 ?
    C3F C4F . 1.536(13) ?
    C3F H31F . 0.9900 ?
    C3F H32F . 0.9900 ?
    C4F S1F . 1.791(11) ?
    C4F H41F . 0.9900 ?
    C4F H42F . 0.9900 ?
    S1F C5F . 1.799(12) ?
    C5F H51F . 0.9800 ?
    C5F H52F . 0.9800 ?
    C5F H53F . 0.9800 ?
    O1H C1H . 1.257(11) ?
    O2H C1H . 1.276(11) ?
    N1H C2H . 1.488(11) ?
    N1H H1H . 0.9100 ?
    N1H H2H . 0.9100 ?
    N1H H3H . 0.9100 ?
    C1H C2H . 1.520(13) ?
    C2H C3H . 1.530(12) ?
    C2H H21H . 1.0000 ?
    C3H C4H . 1.520(12) ?
    C3H H31H . 0.9900 ?
    C3H H32H . 0.9900 ?
    C4H S1H . 1.804(9) ?
    C4H H41H . 0.9900 ?
    C4H H42H . 0.9900 ?
    S1H C5H . 1.788(12) ?
    C5H H51H . 0.9800 ?
    C5H H52H . 0.9800 ?
    C5H H53H . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C21E N1E H1E . . 109.5 ?
    C21E N1E H2E . . 109.5 ?
    H1E N1E H2E . . 109.5 ?
    C21E N1E H3E . . 109.5 ?
    H1E N1E H3E . . 109.5 ?
    H2E N1E H3E . . 109.5 ?
    O1E C1E O2E . . 125.4(9) ?
    O1E C1E C22E . . 115(3) ?
    O2E C1E C22E . . 119(3) ?
    O1E C1E C21E . . 118.4(18) ?
    O2E C1E C21E . . 116.2(17) ?
    N1E C21E C31E . . 107(3) ?
    N1E C21E C1E . . 107.8(19) ?
    C31E C21E C1E . . 108.5(18) ?
    N1E C21E H21E . . 111.2 ?
    C31E C21E H21E . . 111.2 ?
    C1E C21E H21E . . 111.2 ?
    C41E C31E C21E . . 111.6(19) ?
    C41E C31E H31E . . 109.3 ?
    C21E C31E H31E . . 109.3 ?
    C41E C31E H32E . . 109.3 ?
    C21E C31E H32E . . 109.3 ?
    H31E C31E H32E . . 108.0 ?
    C31E C41E H41E . . 109.5 ?
    C31E C41E H42E . . 109.5 ?
    H41E C41E H42E . . 109.5 ?
    C31E C41E H43E . . 109.5 ?
    H41E C41E H43E . . 109.5 ?
    H42E C41E H43E . . 109.5 ?
    C1E C22E N1E . . 119(4) ?
    C1E C22E C32E . . 117(3) ?
    N1E C22E C32E . . 109(4) ?
    C1E C22E H22E . . 103.4 ?
    N1E C22E H22E . . 103.4 ?
    C32E C22E H22E . . 103.4 ?
    C42E C32E C22E . . 111.7(19) ?
    C42E C32E H33E . . 109.3 ?
    C22E C32E H33E . . 109.3 ?
    C42E C32E H34E . . 109.3 ?
    C22E C32E H34E . . 109.3 ?
    H33E C32E H34E . . 107.9 ?
    C32E C42E H44E . . 109.5 ?
    C32E C42E H45E . . 109.5 ?
    H44E C42E H45E . . 109.5 ?
    C32E C42E H46E . . 109.5 ?
    H44E C42E H46E . . 109.5 ?
    H45E C42E H46E . . 109.5 ?
    C21G N1G H1G . . 109.5 ?
    C21G N1G H2G . . 109.5 ?
    H1G N1G H2G . . 109.5 ?
    C21G N1G H3G . . 109.5 ?
    H1G N1G H3G . . 109.5 ?
    H2G N1G H3G . . 109.5 ?
    O1G C1G O2G . . 127.7(9) ?
    O1G C1G C21G . . 118.9(12) ?
    O2G C1G C21G . . 113.4(12) ?
    O1G C1G C22G . . 113(2) ?
    O2G C1G C22G . . 118.9(19) ?
    N1G C21G C31G . . 111.2(16) ?
    N1G C21G C1G . . 108.8(15) ?
    C31G C21G C1G . . 112.4(13) ?
    N1G C21G H21G . . 108.1 ?
    C31G C21G H21G . . 108.1 ?
    C1G C21G H21G . . 108.1 ?
    C21G C31G C41G . . 115.5(13) ?
    C21G C31G H31G . . 108.4 ?
    C41G C31G H31G . . 108.4 ?
    C21G C31G H32G . . 108.4 ?
    C41G C31G H32G . . 108.4 ?
    H31G C31G H32G . . 107.5 ?
    C31G C41G H41G . . 109.5 ?
    C31G C41G H42G . . 109.5 ?
    H41G C41G H42G . . 109.5 ?
    C31G C41G H43G . . 109.5 ?
    H41G C41G H43G . . 109.5 ?
    H42G C41G H43G . . 109.5 ?
    N1G C22G C32G . . 110(3) ?
    N1G C22G C1G . . 111(3) ?
    C32G C22G C1G . . 112(3) ?
    N1G C22G H22G . . 107.9 ?
    C32G C22G H22G . . 107.9 ?
    C1G C22G H22G . . 107.9 ?
    C22G C32G C42G . . 115.5(13) ?
    C22G C32G H33G . . 108.4 ?
    C42G C32G H33G . . 108.4 ?
    C22G C32G H34G . . 108.4 ?
    C42G C32G H34G . . 108.4 ?
    H33G C32G H34G . . 107.5 ?
    C32G C42G H44G . . 109.5 ?
    C32G C42G H45G . . 109.5 ?
    H44G C42G H45G . . 109.5 ?
    C32G C42G H46G . . 109.5 ?
    H44G C42G H46G . . 109.5 ?
    H45G C42G H46G . . 109.5 ?
    C21B N1B H1B . . 109.5 ?
    C21B N1B H2B . . 109.5 ?
    H1B N1B H2B . . 109.5 ?
    C21B N1B H3B . . 109.5 ?
    H1B N1B H3B . . 109.5 ?
    H2B N1B H3B . . 109.5 ?
    O1B C1B O2B . . 126.6(8) ?
    O1B C1B C21B . . 117.7(10) ?
    O2B C1B C21B . . 115.5(10) ?
    O1B C1B C22B . . 114(3) ?
    O2B C1B C22B . . 120(3) ?
    C1B C21B N1B . . 109.6(10) ?
    C1B C21B C31B . . 111.5(9) ?
    N1B C21B C31B . . 103.1(12) ?
    C1B C21B H21B . . 110.8 ?
    N1B C21B H21B . . 110.8 ?
    C31B C21B H21B . . 110.8 ?
    C41B C31B C21B . . 112.6(11) ?
    C41B C31B H31B . . 109.1 ?
    C21B C31B H31B . . 109.1 ?
    C41B C31B H32B . . 109.1 ?
    C21B C31B H32B . . 109.1 ?
    H31B C31B H32B . . 107.8 ?
    C31B C41B S11B . . 113.6(9) ?
    C31B C41B H41B . . 108.8 ?
    S11B C41B H41B . . 108.8 ?
    C31B C41B H42B . . 108.8 ?
    S11B C41B H42B . . 108.8 ?
    H41B C41B H42B . . 107.7 ?
    C41B S11B C5B . . 100.8(7) ?
    N1B C22B C32B . . 136(7) ?
    N1B C22B C1B . . 106(4) ?
    C32B C22B C1B . . 99(4) ?
    N1B C22B H22B . . 103.6 ?
    C32B C22B H22B . . 103.6 ?
    C1B C22B H22B . . 103.6 ?
    C42B C32B C22B . . 112.6(12) ?
    C42B C32B H33B . . 109.1 ?
    C22B C32B H33B . . 109.1 ?
    C42B C32B H34B . . 109.1 ?
    C22B C32B H34B . . 109.1 ?
    H33B C32B H34B . . 107.8 ?
    C32B C42B S12B . . 113.7(9) ?
    C32B C42B H43B . . 108.8 ?
    S12B C42B H43B . . 108.8 ?
    C32B C42B H44B . . 108.8 ?
    S12B C42B H44B . . 108.8 ?
    H43B C42B H44B . . 107.7 ?
    C5B S12B C42B . . 109(2) ?
    S11B C5B H51B . . 109.5 ?
    S11B C5B H52B . . 109.5 ?
    H51B C5B H52B . . 109.5 ?
    S11B C5B H53B . . 109.5 ?
    H51B C5B H53B . . 109.5 ?
    H52B C5B H53B . . 109.5 ?
    C21C N1C H1C . . 109.5 ?
    C21C N1C H2C . . 109.5 ?
    H1C N1C H2C . . 109.5 ?
    C21C N1C H3C . . 109.5 ?
    H1C N1C H3C . . 109.5 ?
    H2C N1C H3C . . 109.5 ?
    O2C C1C O1C . . 124.8(9) ?
    O2C C1C C21C . . 117.1(8) ?
    O1C C1C C21C . . 118.0(8) ?
    N1C C21C C1C . . 109.2(7) ?
    N1C C21C C31C . . 107.9(8) ?
    C1C C21C C31C . . 112.5(9) ?
    N1C C21C H21C . . 109.1 ?
    C1C C21C H21C . . 109.1 ?
    C31C C21C H21C . . 109.1 ?
    C41C C31C C21C . . 114.5(10) ?
    C41C C31C H31C . . 108.6 ?
    C21C C31C H31C . . 108.6 ?
    C41C C31C H32C . . 108.6 ?
    C21C C31C H32C . . 108.6 ?
    H31C C31C H32C . . 107.6 ?
    C31C C41C H41C . . 109.5 ?
    C31C C41C H42C . . 109.5 ?
    H41C C41C H42C . . 109.5 ?
    C31C C41C H43C . . 109.5 ?
    H41C C41C H43C . . 109.5 ?
    H42C C41C H43C . . 109.5 ?
    C42C C32C H33C . . 108.6 ?
    C42C C32C H34C . . 108.6 ?
    H33C C32C H34C . . 107.6 ?
    C32C C42C H44C . . 109.5 ?
    C32C C42C H45C . . 109.5 ?
    H44C C42C H45C . . 109.5 ?
    C32C C42C H46C . . 109.5 ?
    H44C C42C H46C . . 109.5 ?
    H45C C42C H46C . . 109.5 ?
    C2A N1A H1A . . 109.5 ?
    C2A N1A H2A . . 109.5 ?
    H1A N1A H2A . . 109.5 ?
    C2A N1A H3A . . 109.5 ?
    H1A N1A H3A . . 109.5 ?
    H2A N1A H3A . . 109.5 ?
    O1A C1A O2A . . 126.2(9) ?
    O1A C1A C2A . . 117.9(8) ?
    O2A C1A C2A . . 115.7(8) ?
    N1A C2A C3A . . 110.0(7) ?
    N1A C2A C1A . . 107.5(7) ?
    C3A C2A C1A . . 111.2(8) ?
    N1A C2A H21A . . 109.4 ?
    C3A C2A H21A . . 109.4 ?
    C1A C2A H21A . . 109.4 ?
    C4A C3A C2A . . 115.5(9) ?
    C4A C3A H31A . . 108.4 ?
    C2A C3A H31A . . 108.4 ?
    C4A C3A H32A . . 108.4 ?
    C2A C3A H32A . . 108.4 ?
    H31A C3A H32A . . 107.5 ?
    C3A C4A H41A . . 109.5 ?
    C3A C4A H42A . . 109.5 ?
    H41A C4A H42A . . 109.5 ?
    C3A C4A H43A . . 109.5 ?
    H41A C4A H43A . . 109.5 ?
    H42A C4A H43A . . 109.5 ?
    C2D N1D H1D . . 109.5 ?
    C2D N1D H2D . . 109.5 ?
    H1D N1D H2D . . 109.5 ?
    C2D N1D H3D . . 109.5 ?
    H1D N1D H3D . . 109.5 ?
    H2D N1D H3D . . 109.5 ?
    O2D C1D O1D . . 125.6(9) ?
    O2D C1D C2D . . 116.7(8) ?
    O1D C1D C2D . . 117.6(8) ?
    N1D C2D C1D . . 110.7(8) ?
    N1D C2D C3D . . 110.6(7) ?
    C1D C2D C3D . . 111.4(7) ?
    N1D C2D H21D . . 108.0 ?
    C1D C2D H21D . . 108.0 ?
    C3D C2D H21D . . 108.0 ?
    C4D C3D C2D . . 113.7(8) ?
    C4D C3D H3D1 . . 108.8 ?
    C2D C3D H3D1 . . 108.8 ?
    C4D C3D H3D2 . . 108.8 ?
    C2D C3D H3D2 . . 108.8 ?
    H3D1 C3D H3D2 . . 107.7 ?
    C3D C4D S1D . . 113.4(7) ?
    C3D C4D H41D . . 108.9 ?
    S1D C4D H41D . . 108.9 ?
    C3D C4D H42D . . 108.9 ?
    S1D C4D H42D . . 108.9 ?
    H41D C4D H42D . . 107.7 ?
    C5D S1D C4D . . 99.8(5) ?
    S1D C5D H51D . . 109.5 ?
    S1D C5D H52D . . 109.5 ?
    H51D C5D H52D . . 109.5 ?
    S1D C5D H53D . . 109.5 ?
    H51D C5D H53D . . 109.5 ?
    H52D C5D H53D . . 109.5 ?
    C2F N1F H1F . . 109.5 ?
    C2F N1F H2F . . 109.5 ?
    H1F N1F H2F . . 109.5 ?
    C2F N1F H3F . . 109.5 ?
    H1F N1F H3F . . 109.5 ?
    H2F N1F H3F . . 109.5 ?
    O1F C1F O2F . . 126.3(9) ?
    O1F C1F C2F . . 118.1(8) ?
    O2F C1F C2F . . 115.5(8) ?
    N1F C2F C3F . . 107.8(8) ?
    N1F C2F C1F . . 107.4(7) ?
    C3F C2F C1F . . 112.0(8) ?
    N1F C2F H21F . . 109.9 ?
    C3F C2F H21F . . 109.9 ?
    C1F C2F H21F . . 109.9 ?
    C2F C3F C4F . . 112.4(8) ?
    C2F C3F H31F . . 109.1 ?
    C4F C3F H31F . . 109.1 ?
    C2F C3F H32F . . 109.1 ?
    C4F C3F H32F . . 109.1 ?
    H31F C3F H32F . . 107.8 ?
    C3F C4F S1F . . 115.9(7) ?
    C3F C4F H41F . . 108.3 ?
    S1F C4F H41F . . 108.3 ?
    C3F C4F H42F . . 108.3 ?
    S1F C4F H42F . . 108.3 ?
    H41F C4F H42F . . 107.4 ?
    C4F S1F C5F . . 100.8(5) ?
    S1F C5F H51F . . 109.5 ?
    S1F C5F H52F . . 109.5 ?
    H51F C5F H52F . . 109.5 ?
    S1F C5F H53F . . 109.5 ?
    H51F C5F H53F . . 109.5 ?
    H52F C5F H53F . . 109.5 ?
    C2H N1H H1H . . 109.5 ?
    C2H N1H H2H . . 109.5 ?
    H1H N1H H2H . . 109.5 ?
    C2H N1H H3H . . 109.5 ?
    H1H N1H H3H . . 109.5 ?
    H2H N1H H3H . . 109.5 ?
    O1H C1H O2H . . 125.1(9) ?
    O1H C1H C2H . . 118.7(8) ?
    O2H C1H C2H . . 116.2(8) ?
    N1H C2H C1H . . 109.8(7) ?
    N1H C2H C3H . . 109.2(7) ?
    C1H C2H C3H . . 113.0(7) ?
    N1H C2H H21H . . 108.2 ?
    C1H C2H H21H . . 108.2 ?
    C3H C2H H21H . . 108.2 ?
    C4H C3H C2H . . 112.8(7) ?
    C4H C3H H31H . . 109.0 ?
    C2H C3H H31H . . 109.0 ?
    C4H C3H H32H . . 109.0 ?
    C2H C3H H32H . . 109.0 ?
    H31H C3H H32H . . 107.8 ?
    C3H C4H S1H . . 110.6(7) ?
    C3H C4H H41H . . 109.5 ?
    S1H C4H H41H . . 109.5 ?
    C3H C4H H42H . . 109.5 ?
    S1H C4H H42H . . 109.5 ?
    H41H C4H H42H . . 108.1 ?
    C5H S1H C4H . . 98.9(5) ?
    S1H C5H H51H . . 109.5 ?
    S1H C5H H52H . . 109.5 ?
    H51H C5H H52H . . 109.5 ?
    S1H C5H H53H . . 109.5 ?
    H51H C5H H53H . . 109.5 ?
    H52H C5H H53H . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1E C1E C21E N1E . . . . -21(2) ?
    O2E C1E C21E N1E . . . . 160.9(13) ?
    O1E C1E C21E C31E . . . . 95(2) ?
    O2E C1E C21E C31E . . . . -84(3) ?
    N1E C21E C31E C41E . . . . 178.9(15) ?
    C1E C21E C31E C41E . . . . 63(3) ?
    O1E C1E C22E N1E . . . . -15(4) ?
    O2E C1E C22E N1E . . . . 163(3) ?
    O1E C1E C22E C32E . . . . 118(5) ?
    O2E C1E C22E C32E . . . . -64(5) ?
    C1E C22E C32E C42E . . . . -55(7) ?
    N1E C22E C32E C42E . . . . 83(4) ?
    O1G C1G C21G N1G . . . . -10.5(14) ?
    O2G C1G C21G N1G . . . . 167.4(9) ?
    O1G C1G C21G C31G . . . . 113.2(16) ?
    O2G C1G C21G C31G . . . . -69.0(18) ?
    N1G C21G C31G C41G . . . . 74(2) ?
    C1G C21G C31G C41G . . . . -48(2) ?
    O1G C1G C22G N1G . . . . -31(3) ?
    O2G C1G C22G N1G . . . . 156(2) ?
    O1G C1G C22G C32G . . . . 92(3) ?
    O2G C1G C22G C32G . . . . -81(3) ?
    N1G C22G C32G C42G . . . . -177(3) ?
    C1G C22G C32G C42G . . . . 59(4) ?
    O1B C1B C21B N1B . . . . 25.7(13) ?
    O2B C1B C21B N1B . . . . -157.9(9) ?
    O1B C1B C21B C31B . . . . -87.8(13) ?
    O2B C1B C21B C31B . . . . 88.6(14) ?
    C1B C21B C31B C41B . . . . -69.3(15) ?
    N1B C21B C31B C41B . . . . 173.2(10) ?
    C21B C31B C41B S11B . . . . 164.0(10) ?
    C31B C41B S11B C5B . . . . 60.0(11) ?
    O1B C1B C22B N1B . . . . 24(4) ?
    O2B C1B C22B N1B . . . . -158(3) ?
    O1B C1B C22B C32B . . . . -121(3) ?
    O2B C1B C22B C32B . . . . 58(4) ?
    N1B C22B C32B C42B . . . . -70(10) ?
    C1B C22B C32B C42B . . . . 56(7) ?
    C22B C32B C42B S12B . . . . 172(6) ?
    C32B C42B S12B C5B . . . . -55(5) ?
    O2C C1C C21C N1C . . . . 154.8(8) ?
    O1C C1C C21C N1C . . . . -28.7(11) ?
    O2C C1C C21C C31C . . . . -85.4(11) ?
    O1C C1C C21C C31C . . . . 91.1(11) ?
    N1C C21C C31C C41C . . . . -175.1(10) ?
    C1C C21C C31C C41C . . . . 64.4(13) ?
    N1C C22C C32C C42C . . . . 98(13) ?
    O1A C1A C2A N1A . . . . -28.7(11) ?
    O2A C1A C2A N1A . . . . 156.5(8) ?
    O1A C1A C2A C3A . . . . 91.8(10) ?
    O2A C1A C2A C3A . . . . -83.0(10) ?
    N1A C2A C3A C4A . . . . -61.1(11) ?
    C1A C2A C3A C4A . . . . 179.9(8) ?
    O2D C1D C2D N1D . . . . -164.2(8) ?
    O1D C1D C2D N1D . . . . 18.1(11) ?
    O2D C1D C2D C3D . . . . 72.3(10) ?
    O1D C1D C2D C3D . . . . -105.4(9) ?
    N1D C2D C3D C4D . . . . -76.5(10) ?
    C1D C2D C3D C4D . . . . 47.0(11) ?
    C2D C3D C4D S1D . . . . -176.4(6) ?
    C3D C4D S1D C5D . . . . 70.4(8) ?
    O1F C1F C2F N1F . . . . 23.6(11) ?
    O2F C1F C2F N1F . . . . -160.1(8) ?
    O1F C1F C2F C3F . . . . -94.5(10) ?
    O2F C1F C2F C3F . . . . 81.8(10) ?
    N1F C2F C3F C4F . . . . 169.8(8) ?
    C1F C2F C3F C4F . . . . -72.3(11) ?
    C2F C3F C4F S1F . . . . -69.1(11) ?
    C3F C4F S1F C5F . . . . -72.8(9) ?
    O1H C1H C2H N1H . . . . 20.0(12) ?
    O2H C1H C2H N1H . . . . -160.8(8) ?
    O1H C1H C2H C3H . . . . -102.2(10) ?
    O2H C1H C2H C3H . . . . 77.0(10) ?
    N1H C2H C3H C4H . . . . 168.8(8) ?
    C1H C2H C3H C4H . . . . -68.7(10) ?
    C2H C3H C4H S1H . . . . -168.5(6) ?
    C3H C4H S1H C5H . . . . -178.2(8) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1A H1A O1G 1_655 0.91 1.89 2.800(10) 174
    N1A H2A O2D 1_665 0.91 1.97 2.832(10) 156
    N1A H3A O2B 1_565 0.91 1.96 2.852(10) 166
    C2A H21A O1C 1_655 1.00 2.39 3.231(12) 142
    N1B H1B O1H . 0.91 1.88 2.774(10) 168
    N1B H2B O2A . 0.91 1.93 2.840(10) 175
    N1B H3B O2C . 0.91 1.90 2.793(10) 168
    C21B H21B O1D . 1.00 2.43 3.242(16) 138
    N1C H1C O1E . 0.91 1.85 2.746(10) 167
    N1C H2C O2B 1_565 0.91 1.93 2.818(10) 166
    N1C H3C O2D 1_565 0.91 1.92 2.818(10) 171
    C21C H21C O1A . 1.00 2.35 3.235(12) 147
    N1D H1D O2C . 0.91 1.95 2.834(10) 163
    N1D H2D O2A 1_455 0.91 1.93 2.779(10) 154
    N1D H3D O1F 1_455 0.91 1.89 2.769(11) 162
    C2D H21D O1B 1_455 1.00 2.21 3.183(12) 165
    N1E H1E O2H . 0.91 1.94 2.842(10) 171
    N1E H2E O1A . 0.91 1.90 2.795(10) 166
    N1E H3E O2F . 0.91 1.92 2.802(10) 164
    C21E H21E O1G 1_655 1.00 2.37 3.21(3) 141
    N1F H1F O2E 1_545 0.91 1.94 2.788(10) 155
    N1F H2F O1B . 0.91 1.87 2.777(10) 175
    N1F H3F O2G 1_645 0.91 1.95 2.833(10) 163
    C2F H21F O1H . 1.00 2.36 3.160(11) 136
    N1G H1G O2F 1_455 0.91 1.97 2.842(10) 161
    N1G H2G O1C . 0.91 1.96 2.817(10) 157
    N1G H3G O2H . 0.91 1.95 2.809(10) 157
    C21G H21G O1E . 1.00 2.08 3.08(2) 173
    N1H H1H O2G 1_545 0.91 1.91 2.797(10) 163
    N1H H2H O1D . 0.91 1.89 2.739(10) 155
    N1H H3H O2E 1_545 0.91 1.91 2.810(10) 170
    C2H H21H O1F 1_455 1.00 2.20 3.181(11) 168
_shelxl_version_number       20.13
data_293
_audit_creation_method     SHELXL-2013
_database_code_depnum_ccdc_archive     'CCDC 1483016'
_chemical_name_systematic
;\
(S)-2-aminobutanoic acid--\
(R)-2-amino-4-(methylsulfanyl)butanoic acid (1/1)
;
_chemical_name_common
;
L-2-Aminobutyric acid:D-methionine
L-Abu:D-Met
;
_chemical_formula_moiety     'C4 H9 N O2, C5 H11 N O2 S'
_chemical_formula_sum     'C9 H20 N2 O4 S'
_chemical_formula_iupac     'C4 H9 N O2, C5 H11 N O2 S'
_chemical_formula_weight     252.33
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C 2'
_space_group_name_Hall     'C 2y'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z'
_cell_length_a     29.1721(18)
_cell_length_b     4.7784(3)
_cell_length_c     9.8551(6)
_cell_angle_alpha     90
_cell_angle_beta     103.145(2)
_cell_angle_gamma     90
_cell_volume     1337.77(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3860
_cell_measurement_theta_min     2.27
_cell_measurement_theta_max     26.55
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.78
_exptl_crystal_size_mid     0.76
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.253
_exptl_crystal_F_000     544
_exptl_absorpt_coefficient_mu     0.244
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2012)
;
_exptl_absorpt_correction_T_min     0.907
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
                               'Bruker D8 Venture with Photon 100 CMOS detector'
_diffrn_measurement_method
                           'Sets of exposures each taken over 0.5° ω rotation'
_diffrn_detector_area_resol_mean     8.3
_diffrn_reflns_number     9324
_diffrn_reflns_av_R_equivalents     0.0310
_diffrn_reflns_theta_min     2.275
_diffrn_reflns_theta_max     27.138
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -36
_diffrn_reflns_limit_h_max     36
_diffrn_reflns_limit_k_min     -6
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     11
_refine_special_details
;
The side chains of L-Abu and D-Met are disordered over three
and four positions, repspectively. Restrainst were applied for
molecular geometry with EADP constraints for thermal displacement
parameters of equivalent atoms separated by < 1.2 angstrom.
;
_reflns_number_total     2924
_reflns_number_gt     1938
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0796
_refine_ls_R_factor_gt     0.0431
_refine_ls_wR_factor_gt     0.1055
_refine_ls_wR_factor_ref     0.1229
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_restrained_S_all     1.020
_refine_ls_number_reflns     2924
_refine_ls_number_parameters     257
_refine_ls_number_restraints     271
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0605P)²+0.2255P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.136
_refine_diff_density_min     -0.147
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.035(5)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
Flack x determined using 724 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack     0.02(5)
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
APEX2 (Bruker, 2014)
;
_computing_structure_solution
;
APEX2 (Bruker, 2014)
;
_computing_structure_refinement
;
SHELXT (Sheldrick, 2015a)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1A 0.28775(9) 0.5234(9) 0.4654(2) 0.0517(9) Uani d 1 . .
    O O2A 0.32151(9) 0.7874(9) 0.3310(2) 0.0635(11) Uani d 1 . .
    N N1A 0.30377(9) 0.8918(9) 0.6726(2) 0.0453(11) Uani d 1 . .
    H H1A 0.3129 1.0176 0.7399 0.068 Uiso calc 1 A 1
    H H2A 0.3058 0.7211 0.7097 0.068 Uiso calc 1 A 1
    H H3A 0.2741 0.9258 0.6285 0.068 Uiso calc 1 A 1
    C C1A 0.31155(14) 0.7292(11) 0.4435(4) 0.0420(13) Uani d 1 . .
    C C21A 0.3354(4) 0.910(10) 0.570(4) 0.0364(16) Uani d 0.503(11) B 1
    H H21A 0.3379 1.1047 0.5407 0.044 Uiso calc 0.503(11) B 1
    C C31A 0.3836(6) 0.798(5) 0.639(3) 0.063(3) Uani d 0.503(11) B 1
    H H31A 0.3796 0.6085 0.6696 0.076 Uiso calc 0.503(11) B 1
    H H32A 0.4018 0.7851 0.5679 0.076 Uiso calc 0.503(11) B 1
    C C41A 0.4105(4) 0.946(3) 0.7521(12) 0.131(7) Uani d 0.503(11) B 1
    H H41A 0.4402 0.8538 0.7846 0.196 Uiso calc 0.503(11) B 1
    H H42A 0.3940 0.9525 0.8259 0.196 Uiso calc 0.503(11) B 1
    H H43A 0.4158 1.1331 0.7235 0.196 Uiso calc 0.503(11) B 1
    C C22A 0.3321(6) 0.91(2) 0.562(8) 0.0364(16) Uani d 0.253(10) B 2
    H H22A 0.3308 1.1045 0.5290 0.044 Uiso calc 0.253(10) B 2
    C C32A 0.3831(10) 0.836(13) 0.622(5) 0.063(3) Uani d 0.253(10) B 2
    H H33A 0.3927 0.9286 0.7121 0.076 Uiso calc 0.253(10) B 2
    H H34A 0.3847 0.6364 0.6398 0.076 Uiso calc 0.253(10) B 2
    C C42A 0.4163(5) 0.902(6) 0.544(2) 0.104(10) Uani d 0.253(10) B 2
    H H44A 0.4472 0.8501 0.5957 0.156 Uiso calc 0.253(10) B 2
    H H45A 0.4156 1.0997 0.5260 0.156 Uiso calc 0.253(10) B 2
    H H46A 0.4090 0.8019 0.4576 0.156 Uiso calc 0.253(10) B 2
    C C23A 0.3243(7) 0.934(9) 0.567(4) 0.0364(16) Uani d 0.244(11) B 3
    H H23A 0.3141 1.1191 0.5291 0.044 Uiso calc 0.244(11) B 3
    C C33A 0.3776(8) 0.944(6) 0.609(3) 0.063(3) Uani d 0.244(11) B 3
    H H35A 0.3889 1.0131 0.5298 0.076 Uiso calc 0.244(11) B 3
    H H36A 0.3863 1.0818 0.6827 0.076 Uiso calc 0.244(11) B 3
    C C43A 0.4018(8) 0.696(6) 0.655(4) 0.125(17) Uani d 0.244(11) B 3
    H H47A 0.4348 0.7352 0.6873 0.188 Uiso calc 0.244(11) B 3
    H H48A 0.3975 0.5649 0.5787 0.188 Uiso calc 0.244(11) B 3
    H H49A 0.3898 0.6164 0.7290 0.188 Uiso calc 0.244(11) B 3
    O O1B 0.28793(9) 0.6506(8) -0.0356(3) 0.0512(9) Uani d 1 . .
    O O2B 0.32233(9) 0.3862(9) -0.1687(2) 0.0607(10) Uani d 1 . .
    N N1B 0.30318(9) 0.2820(9) 0.1724(2) 0.0434(10) Uani d 1 . .
    H H1B 0.3149 0.1525 0.2357 0.065 Uiso calc 1 C 1
    H H2B 0.2725 0.2518 0.1402 0.065 Uiso calc 1 C 1
    H H3B 0.3075 0.4508 0.2114 0.065 Uiso calc 1 C 1
    C C1B 0.31143(13) 0.4472(10) -0.0566(4) 0.0389(11) Uani d 1 . .
    C C21B 0.3277(4) 0.267(9) 0.055(2) 0.0406(18) Uani d 0.346(10) D 1
    H H21B 0.3185 0.0819 0.0144 0.049 Uiso calc 0.346(10) D 1
    C C31B 0.3815(4) 0.232(3) 0.1195(19) 0.068(5) Uani d 0.346(10) D 1
    H H31B 0.3861 0.1095 0.1997 0.082 Uiso calc 0.346(10) D 1
    H H32B 0.3967 0.1488 0.0515 0.082 Uiso calc 0.346(10) D 1
    C C41B 0.4034(4) 0.518(3) 0.1636(18) 0.085(6) Uani d 0.346(10) D 1
    H H41B 0.3879 0.6022 0.2309 0.103 Uiso calc 0.346(10) D 1
    H H42B 0.3989 0.6405 0.0831 0.103 Uiso calc 0.346(10) D 1
    S S11B 0.4656(4) 0.483(4) 0.2397(18) 0.219(10) Uani d 0.346(10) D 1
    C C51B 0.4837(7) 0.428(12) 0.083(3) 0.350 Uiso d 0.346(10) D 1
    H H51B 0.5174 0.4191 0.1022 0.525 Uiso calc 0.346(10) D 1
    H H52B 0.4728 0.5791 0.0201 0.525 Uiso calc 0.346(10) D 1
    H H53B 0.4707 0.2547 0.0417 0.525 Uiso calc 0.346(10) D 1
    C C22B 0.3345(4) 0.261(8) 0.074(3) 0.0406(18) Uani d 0.319(7) D 2
    H H22B 0.3369 0.0659 0.0452 0.049 Uiso calc 0.319(7) D 2
    C C32B 0.3845(4) 0.392(3) 0.1251(15) 0.042(5) Uani d 0.319(7) D 2
    H H33B 0.4015 0.3840 0.0512 0.050 Uiso calc 0.319(7) D 2
    H H34B 0.3817 0.5867 0.1497 0.050 Uiso calc 0.319(7) D 2
    C C42B 0.4116(4) 0.230(3) 0.2521(11) 0.082(6) Uani d 0.319(7) D 2
    H H43B 0.4143 0.0356 0.2271 0.098 Uiso calc 0.319(7) D 2
    H H44B 0.3945 0.2378 0.3256 0.098 Uiso calc 0.319(7) D 2
    S S12B 0.4696(4) 0.376(3) 0.3146(15) 0.204(6) Uani d 0.319(7) D 2
    C C52B 0.4883(9) 0.142(6) 0.454(2) 0.350 Uiso d 0.319(7) D 2
    H H54B 0.5193 0.1932 0.5050 0.525 Uiso calc 0.319(7) D 2
    H H55B 0.4890 -0.0446 0.4187 0.525 Uiso calc 0.319(7) D 2
    H H56B 0.4669 0.1498 0.5151 0.525 Uiso calc 0.319(7) D 2
    C C23B 0.3327(5) 0.231(6) 0.069(5) 0.0406(18) Uani d 0.263(9) D 3
    H H23B 0.3355 0.0358 0.0417 0.049 Uiso calc 0.263(9) D 3
    C C33B 0.3791(5) 0.371(3) 0.153(2) 0.053(8) Uani d 0.263(9) D 3
    H H35B 0.3732 0.5655 0.1704 0.063 Uiso calc 0.263(9) D 3
    H H36B 0.3895 0.2770 0.2418 0.063 Uiso calc 0.263(9) D 3
    C C43B 0.4174(5) 0.350(6) 0.0700(15) 0.101(8) Uani d 0.263(9) D 3
    H H45B 0.4070 0.4439 -0.0190 0.122 Uiso calc 0.263(9) D 3
    H H46B 0.4232 0.1554 0.0523 0.122 Uiso calc 0.263(9) D 3
    S S13B 0.4710(5) 0.511(5) 0.1665(19) 0.171(7) Uani d 0.263(9) D 3
    C C53B 0.4901(10) 0.228(9) 0.280(4) 0.350 Uiso d 0.263(9) D 3
    H H57B 0.5211 0.2657 0.3345 0.525 Uiso calc 0.263(9) D 3
    H H58B 0.4908 0.0607 0.2258 0.525 Uiso calc 0.263(9) D 3
    H H59B 0.4688 0.2021 0.3399 0.525 Uiso calc 0.263(9) D 3
    C C24B 0.3300(7) 0.292(12) 0.078(4) 0.0406(18) Uani d 0.070(5) D 4
    H H24B 0.3259 0.0991 0.0437 0.049 Uiso calc 0.070(5) D 4
    C C34B 0.3827(8) 0.277(5) 0.159(4) 0.053(8) Uani d 0.070(5) D 4
    H H37B 0.3897 0.4322 0.2242 0.063 Uiso calc 0.070(5) D 4
    H H38B 0.3882 0.1043 0.2122 0.063 Uiso calc 0.070(5) D 4
    C C44B 0.4147(5) 0.290(12) 0.057(3) 0.101(8) Uani d 0.070(5) D 4
    H H47B 0.4091 0.4626 0.0036 0.122 Uiso calc 0.070(5) D 4
    H H48B 0.4076 0.1348 -0.0084 0.122 Uiso calc 0.070(5) D 4
    S S14B 0.4758(6) 0.273(10) 0.148(2) 0.171(7) Uani d 0.070(5) D 4
    C C54B 0.5000 0.294(18) 0.0000 0.19(3) Uiso d 0.140(10) D 4
    H H60B 0.5337 0.3036 0.0289 0.282 Uiso calc 0.070(5) D 4
    H H61B 0.4883 0.4579 -0.0527 0.282 Uiso calc 0.070(5) D 4
    H H62B 0.4912 0.1305 -0.0568 0.282 Uiso calc 0.070(5) D 4
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1A C1A . 1.251(5) ?
    O2A C1A . 1.240(4) ?
    N1A C23A . 1.33(4) ?
    N1A C22A . 1.51(6) ?
    N1A C21A . 1.52(3) ?
    N1A H1A . 0.8900 ?
    N1A H2A . 0.8900 ?
    N1A H3A . 0.8900 ?
    C1A C22A . 1.47(9) ?
    C1A C23A . 1.54(4) ?
    C1A C21A . 1.55(4) ?
    C21A C31A . 1.513(9) ?
    C21A H21A . 0.9800 ?
    C31A C41A . 1.40(2) ?
    C31A H31A . 0.9700 ?
    C31A H32A . 0.9700 ?
    C41A H41A . 0.9600 ?
    C41A H42A . 0.9600 ?
    C41A H43A . 0.9600 ?
    C22A C32A . 1.514(9) ?
    C22A H22A . 0.9800 ?
    C32A C42A . 1.40(2) ?
    C32A H33A . 0.9700 ?
    C32A H34A . 0.9700 ?
    C42A H44A . 0.9600 ?
    C42A H45A . 0.9600 ?
    C42A H46A . 0.9600 ?
    C23A C33A . 1.514(9) ?
    C23A H23A . 0.9800 ?
    C33A C43A . 1.40(2) ?
    C33A H35A . 0.9700 ?
    C33A H36A . 0.9700 ?
    C43A H47A . 0.9600 ?
    C43A H48A . 0.9600 ?
    C43A H49A . 0.9600 ?
    O1B C1B . 1.233(5) ?
    O2B C1B . 1.252(4) ?
    N1B C24B . 1.34(3) ?
    N1B C22B . 1.48(3) ?
    N1B C21B . 1.50(2) ?
    N1B C23B . 1.50(5) ?
    N1B H1B . 0.8900 ?
    N1B H2B . 0.8900 ?
    N1B H3B . 0.8900 ?
    C1B C21B . 1.39(3) ?
    C1B C24B . 1.51(3) ?
    C1B C22B . 1.58(4) ?
    C1B C23B . 1.62(3) ?
    C21B C31B . 1.563(12) ?
    C21B H21B . 0.9800 ?
    C31B C41B . 1.528(13) ?
    C31B H31B . 0.9700 ?
    C31B H32B . 0.9700 ?
    C41B S11B . 1.805(9) ?
    C41B H41B . 0.9700 ?
    C41B H42B . 0.9700 ?
    S11B C51B . 1.761(18) ?
    C51B H51B . 0.9600 ?
    C51B H52B . 0.9600 ?
    C51B H53B . 0.9600 ?
    C22B C32B . 1.564(12) ?
    C22B H22B . 0.9800 ?
    C32B C42B . 1.529(13) ?
    C32B H33B . 0.9700 ?
    C32B H34B . 0.9700 ?
    C42B S12B . 1.804(9) ?
    C42B H43B . 0.9700 ?
    C42B H44B . 0.9700 ?
    S12B C52B . 1.761(18) ?
    C52B H54B . 0.9600 ?
    C52B H55B . 0.9600 ?
    C52B H56B . 0.9600 ?
    C23B C33B . 1.563(12) ?
    C23B H23B . 0.9800 ?
    C33B C43B . 1.529(13) ?
    C33B H35B . 0.9700 ?
    C33B H36B . 0.9700 ?
    C43B S13B . 1.806(9) ?
    C43B H45B . 0.9700 ?
    C43B H46B . 0.9700 ?
    S13B C53B . 1.761(18) ?
    C53B H57B . 0.9600 ?
    C53B H58B . 0.9600 ?
    C53B H59B . 0.9600 ?
    C24B C34B . 1.563(12) ?
    C24B H24B . 0.9800 ?
    C34B C44B . 1.528(13) ?
    C34B H37B . 0.9700 ?
    C34B H38B . 0.9700 ?
    C44B S14B . 1.805(9) ?
    C44B H47B . 0.9700 ?
    C44B H48B . 0.9700 ?
    S14B C54B . 1.762(18) ?
    C54B H60B . 0.9600 ?
    C54B H61B . 0.9600 ?
    C54B H62B . 0.9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C21A N1A H1A . . 109.5 ?
    C21A N1A H2A . . 109.5 ?
    H1A N1A H2A . . 109.5 ?
    C21A N1A H3A . . 109.5 ?
    H1A N1A H3A . . 109.5 ?
    H2A N1A H3A . . 109.5 ?
    O2A C1A O1A . . 125.7(4) ?
    O2A C1A C22A . . 116(3) ?
    O1A C1A C22A . . 118(3) ?
    O2A C1A C23A . . 119.9(17) ?
    O1A C1A C23A . . 114.1(16) ?
    O2A C1A C21A . . 116.1(14) ?
    O1A C1A C21A . . 117.8(14) ?
    C31A C21A N1A . . 109(2) ?
    C31A C21A C1A . . 111(3) ?
    N1A C21A C1A . . 105.9(17) ?
    C31A C21A H21A . . 110.2 ?
    N1A C21A H21A . . 110.2 ?
    C1A C21A H21A . . 110.2 ?
    C41A C31A C21A . . 118(2) ?
    C41A C31A H31A . . 107.8 ?
    C21A C31A H31A . . 107.8 ?
    C41A C31A H32A . . 107.8 ?
    C21A C31A H32A . . 107.8 ?
    H31A C31A H32A . . 107.1 ?
    C31A C41A H41A . . 109.5 ?
    C31A C41A H42A . . 109.5 ?
    H41A C41A H42A . . 109.5 ?
    C31A C41A H43A . . 109.5 ?
    H41A C41A H43A . . 109.5 ?
    H42A C41A H43A . . 109.5 ?
    C1A C22A N1A . . 110(4) ?
    C1A C22A C32A . . 111(5) ?
    N1A C22A C32A . . 111(5) ?
    C1A C22A H22A . . 108.2 ?
    N1A C22A H22A . . 108.2 ?
    C32A C22A H22A . . 108.2 ?
    C42A C32A C22A . . 118(2) ?
    C42A C32A H33A . . 107.8 ?
    C22A C32A H33A . . 107.8 ?
    C42A C32A H34A . . 107.8 ?
    C22A C32A H34A . . 107.8 ?
    H33A C32A H34A . . 107.1 ?
    C32A C42A H44A . . 109.5 ?
    C32A C42A H45A . . 109.5 ?
    H44A C42A H45A . . 109.5 ?
    C32A C42A H46A . . 109.5 ?
    H44A C42A H46A . . 109.5 ?
    H45A C42A H46A . . 109.5 ?
    N1A C23A C33A . . 114(3) ?
    N1A C23A C1A . . 117(3) ?
    C33A C23A C1A . . 107(2) ?
    N1A C23A H23A . . 106.2 ?
    C33A C23A H23A . . 106.2 ?
    C1A C23A H23A . . 106.2 ?
    C43A C33A C23A . . 118(2) ?
    C43A C33A H35A . . 107.8 ?
    C23A C33A H35A . . 107.8 ?
    C43A C33A H36A . . 107.8 ?
    C23A C33A H36A . . 107.8 ?
    H35A C33A H36A . . 107.1 ?
    C33A C43A H47A . . 109.5 ?
    C33A C43A H48A . . 109.5 ?
    H47A C43A H48A . . 109.5 ?
    C33A C43A H49A . . 109.5 ?
    H47A C43A H49A . . 109.5 ?
    H48A C43A H49A . . 109.5 ?
    C21B N1B H1B . . 109.5 ?
    C21B N1B H2B . . 109.5 ?
    H1B N1B H2B . . 109.5 ?
    C21B N1B H3B . . 109.5 ?
    H1B N1B H3B . . 109.5 ?
    H2B N1B H3B . . 109.5 ?
    O1B C1B O2B . . 126.4(4) ?
    O1B C1B C21B . . 117.3(14) ?
    O2B C1B C21B . . 116.3(15) ?
    O1B C1B C24B . . 110(2) ?
    O2B C1B C24B . . 123.4(19) ?
    O1B C1B C22B . . 117.2(8) ?
    O2B C1B C22B . . 116.0(8) ?
    O1B C1B C23B . . 120.3(17) ?
    O2B C1B C23B . . 113.3(17) ?
    C1B C21B N1B . . 116(2) ?
    C1B C21B C31B . . 121.1(13) ?
    N1B C21B C31B . . 107.6(10) ?
    C1B C21B H21B . . 103.1 ?
    N1B C21B H21B . . 103.1 ?
    C31B C21B H21B . . 103.1 ?
    C41B C31B C21B . . 109.9(16) ?
    C41B C31B H31B . . 109.7 ?
    C21B C31B H31B . . 109.7 ?
    C41B C31B H32B . . 109.7 ?
    C21B C31B H32B . . 109.7 ?
    H31B C31B H32B . . 108.2 ?
    C31B C41B S11B . . 110.5(8) ?
    C31B C41B H41B . . 109.6 ?
    S11B C41B H41B . . 109.6 ?
    C31B C41B H42B . . 109.6 ?
    S11B C41B H42B . . 109.6 ?
    H41B C41B H42B . . 108.1 ?
    C51B S11B C41B . . 97.1(8) ?
    S11B C51B H51B . . 109.5 ?
    S11B C51B H52B . . 109.5 ?
    H51B C51B H52B . . 109.5 ?
    S11B C51B H53B . . 109.5 ?
    H51B C51B H53B . . 109.5 ?
    H52B C51B H53B . . 109.5 ?
    N1B C22B C32B . . 115.4(13) ?
    N1B C22B C1B . . 106.5(13) ?
    C32B C22B C1B . . 103(2) ?
    N1B C22B H22B . . 110.4 ?
    C32B C22B H22B . . 110.4 ?
    C1B C22B H22B . . 110.4 ?
    C42B C32B C22B . . 109.5(16) ?
    C42B C32B H33B . . 109.8 ?
    C22B C32B H33B . . 109.8 ?
    C42B C32B H34B . . 109.8 ?
    C22B C32B H34B . . 109.8 ?
    H33B C32B H34B . . 108.2 ?
    C32B C42B S12B . . 110.8(8) ?
    C32B C42B H43B . . 109.5 ?
    S12B C42B H43B . . 109.5 ?
    C32B C42B H44B . . 109.5 ?
    S12B C42B H44B . . 109.5 ?
    H43B C42B H44B . . 108.1 ?
    C52B S12B C42B . . 97.0(8) ?
    S12B C52B H54B . . 109.5 ?
    S12B C52B H55B . . 109.5 ?
    H54B C52B H55B . . 109.5 ?
    S12B C52B H56B . . 109.5 ?
    H54B C52B H56B . . 109.5 ?
    H55B C52B H56B . . 109.5 ?
    N1B C23B C33B . . 98(2) ?
    N1B C23B C1B . . 103.6(17) ?
    C33B C23B C1B . . 105.5(16) ?
    N1B C23B H23B . . 115.9 ?
    C33B C23B H23B . . 115.9 ?
    C1B C23B H23B . . 115.9 ?
    C43B C33B C23B . . 109.9(16) ?
    C43B C33B H35B . . 109.7 ?
    C23B C33B H35B . . 109.7 ?
    C43B C33B H36B . . 109.7 ?
    C23B C33B H36B . . 109.7 ?
    H35B C33B H36B . . 108.2 ?
    C33B C43B S13B . . 110.1(8) ?
    C33B C43B H45B . . 109.6 ?
    S13B C43B H45B . . 109.6 ?
    C33B C43B H46B . . 109.6 ?
    S13B C43B H46B . . 109.6 ?
    H45B C43B H46B . . 108.2 ?
    C53B S13B C43B . . 96.8(8) ?
    S13B C53B H57B . . 109.5 ?
    S13B C53B H58B . . 109.5 ?
    H57B C53B H58B . . 109.5 ?
    S13B C53B H59B . . 109.5 ?
    H57B C53B H59B . . 109.5 ?
    H58B C53B H59B . . 109.5 ?
    N1B C24B C1B . . 118.4(18) ?
    N1B C24B C34B . . 108(2) ?
    C1B C24B C34B . . 126(2) ?
    N1B C24B H24B . . 99.4 ?
    C1B C24B H24B . . 99.4 ?
    C34B C24B H24B . . 99.4 ?
    C44B C34B C24B . . 109.8(16) ?
    C44B C34B H37B . . 109.7 ?
    C24B C34B H37B . . 109.7 ?
    C44B C34B H38B . . 109.7 ?
    C24B C34B H38B . . 109.7 ?
    H37B C34B H38B . . 108.2 ?
    C34B C44B S14B . . 110.5(8) ?
    C34B C44B H47B . . 109.5 ?
    S14B C44B H47B . . 109.5 ?
    C34B C44B H48B . . 109.5 ?
    S14B C44B H48B . . 109.5 ?
    H47B C44B H48B . . 108.1 ?
    C54B S14B C44B . . 96.9(8) ?
    S14B C54B H60B . . 109.5 ?
    S14B C54B H61B . . 109.5 ?
    H60B C54B H61B . . 109.5 ?
    S14B C54B H62B . . 109.5 ?
    H60B C54B H62B . . 109.5 ?
    H61B C54B H62B . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C23A N1A C21A C31A . . . . 175(16) ?
    C23A N1A C21A C1A . . . . -66(13) ?
    O2A C1A C21A C31A . . . . -86(2) ?
    O1A C1A C21A C31A . . . . 87.8(19) ?
    C23A C1A C21A C31A . . . . 163(13) ?
    O2A C1A C21A N1A . . . . 156.1(15) ?
    O1A C1A C21A N1A . . . . -30(3) ?
    C23A C1A C21A N1A . . . . 45(10) ?
    N1A C21A C31A C41A . . . . -66(3) ?
    C1A C21A C31A C41A . . . . 177.7(19) ?
    O2A C1A C22A N1A . . . . 158(3) ?
    O1A C1A C22A N1A . . . . -25(5) ?
    C23A C1A C22A N1A . . . .  4E1(2)
                                     ?
    O2A C1A C22A C32A . . . . -79(5) ?
    O1A C1A C22A C32A . . . . 98(3) ?
    C1A C22A C32A C42A . . . . 71(5) ?
    N1A C22A C32A C42A . . . . -166(6) ?
    C21A N1A C23A C33A . . . . -26(12) ?
    C21A N1A C23A C1A . . . . 99(15) ?
    O2A C1A C23A N1A . . . . 165.3(14) ?
    O1A C1A C23A N1A . . . . -9(2) ?
    C21A C1A C23A N1A . . . . -119(12) ?
    O2A C1A C23A C33A . . . . -66(3) ?
    O1A C1A C23A C33A . . . . 120(2) ?
    C22A C1A C23A C33A . . . . 1E1(2)
                                     ?
    C21A C1A C23A C33A . . . . 10(10) ?
    N1A C23A C33A C43A . . . . 69(5) ?
    C1A C23A C33A C43A . . . . -61(5) ?
    O1B C1B C21B N1B . . . . 19(2) ?
    O2B C1B C21B N1B . . . . -161.3(13) ?
    C24B C1B C21B N1B . . . . 55(8) ?
    C22B C1B C21B N1B . . . . 110(18) ?
    O1B C1B C21B C31B . . . . -115(2) ?
    O2B C1B C21B C31B . . . . 65(3) ?
    C24B C1B C21B C31B . . . . -79(5) ?
    C22B C1B C21B C31B . . . . -24(14) ?
    C24B N1B C21B C1B . . . . -99(17) ?
    C22B N1B C21B C1B . . . . -141(19) ?
    C23B N1B C21B C1B . . . . -178(12) ?
    C24B N1B C21B C31B . . . . 40(14) ?
    C22B N1B C21B C31B . . . . -2(16) ?
    C23B N1B C21B C31B . . . . -38(9) ?
    C1B C21B C31B C41B . . . . 55(3) ?
    N1B C21B C31B C41B . . . . -82(2) ?
    C21B C31B C41B S11B . . . . 179.6(4) ?
    C31B C41B S11B C51B . . . . 75(2) ?
    C24B N1B C22B C32B . . . . 83(19) ?
    C21B N1B C22B C32B . . . .  15E1(2)
                                       ?
    C23B N1B C22B C32B . . . .  -14E1(2)
                                        ?
    C24B N1B C22B C1B . . . . -31(18) ?
    C21B N1B C22B C1B . . . . 31(17) ?
    C23B N1B C22B C1B . . . . 105(19) ?
    O1B C1B C22B N1B . . . . 29.4(18) ?
    O2B C1B C22B N1B . . . . -156.4(9) ?
    C21B C1B C22B N1B . . . . -62(16) ?
    C24B C1B C22B N1B . . . . 23(16) ?
    C23B C1B C22B N1B . . . . -10E1(2)
                                      ?
    O1B C1B C22B C32B . . . . -92.5(11) ?
    O2B C1B C22B C32B . . . . 81.7(12) ?
    C21B C1B C22B C32B . . . . 176(17) ?
    C24B C1B C22B C32B . . . . -99(16) ?
    C23B C1B C22B C32B . . . .  14E1(2)
                                       ?
    N1B C22B C32B C42B . . . . 65(3) ?
    C1B C22B C32B C42B . . . . -179.6(7) ?
    C22B C32B C42B S12B . . . . -179.9(4) ?
    C32B C42B S12B C52B . . . . -180.0(4) ?
    C24B N1B C23B C33B . . . . 63(9) ?
    C22B N1B C23B C33B . . . . 40(19) ?
    C21B N1B C23B C33B . . . . 110(11) ?
    C24B N1B C23B C1B . . . . -45(9) ?
    C22B N1B C23B C1B . . . . -68(19) ?
    C21B N1B C23B C1B . . . . 2(10) ?
    O1B C1B C23B N1B . . . . 19.9(15) ?
    O2B C1B C23B N1B . . . . -161.5(10) ?
    C24B C1B C23B N1B . . . . 40(5) ?
    C22B C1B C23B N1B . . . .  8E1(2)
                                     ?
    O1B C1B C23B C33B . . . . -82(2) ?
    O2B C1B C23B C33B . . . . 96(2) ?
    C24B C1B C23B C33B . . . . -62(6) ?
    C22B C1B C23B C33B . . . .  -3E1(2)
                                       ?
    N1B C23B C33B C43B . . . . 180.0(7) ?
    C1B C23B C33B C43B . . . . -73(2) ?
    C23B C33B C43B S13B . . . . -180.0(4) ?
    C33B C43B S13B C53B . . . . 80(2) ?
    C22B N1B C24B C1B . . . .  14E1(2)
                                      ?
    C21B N1B C24B C1B . . . . 68(13) ?
    C23B N1B C24B C1B . . . . 123(12) ?
    C22B N1B C24B C34B . . . . -65(16) ?
    C21B N1B C24B C34B . . . . -142(18) ?
    C23B N1B C24B C34B . . . . -86(8) ?
    O1B C1B C24B N1B . . . . 34(5) ?
    O2B C1B C24B N1B . . . . -151(3) ?
    C21B C1B C24B N1B . . . . -112(8) ?
    C22B C1B C24B N1B . . . .  -15E1(2)
                                       ?
    C23B C1B C24B N1B . . . . -127(9) ?
    O1B C1B C24B C34B . . . . -111(4) ?
    O2B C1B C24B C34B . . . . 64(6) ?
    C21B C1B C24B C34B . . . . 103(8) ?
    C22B C1B C24B C34B . . . . 63(14) ?
    C23B C1B C24B C34B . . . . 88(4) ?
    N1B C24B C34B C44B . . . . -179.5(9) ?
    C1B C24B C34B C44B . . . . -32(8) ?
    C24B C34B C44B S14B . . . . -180.0(4) ?
    C34B C44B S14B C54B . . . . -179.9(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1A H1A O2B 1_566 0.89 1.97 2.817(5) 159
    N1A H2A O2B 1_556 0.89 1.99 2.862(5) 165
    N1A H3A O1A 4_556 0.89 1.89 2.779(4) 176
    C21A H21A O1A 1_565 0.98 2.49 3.31(4) 141
    N1B H1B O2A 1_545 0.89 1.97 2.817(5) 158
    N1B H2B O1B 4_545 0.89 1.89 2.765(4) 167
    N1B H3B O2A . 0.89 1.98 2.860(5) 169
    C21B H21B O1B 1_545 0.98 2.26 3.21(4) 166
_shelxl_version_number       20.13
