#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203043.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_7203043
loop_
_publ_author_name
'Burchell, Tara J.'
'Soldatov, Dmitriy V.'
'Enright, Gary D.'
'Ripmeester, John A.'
_publ_section_title
;
 The ability of lower peptides to form co-crystals: inclusion compounds
 of Leu-Leu-Leu tripeptide with pyridine and picolines
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              922
_journal_paper_doi               10.1039/b708695d
_journal_volume                  9
_journal_year                    2007
_chemical_absolute_configuration rm
_chemical_formula_sum            'C24 H42 N4 O4'
_chemical_formula_weight         450.61
_chemical_name_common
'L-leucyl-L-leucyl-L-leucine - 3-methylpyridine clathrate (1:1)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.069(8)
_cell_angle_beta                 101.335(7)
_cell_angle_gamma                99.598(7)
_cell_formula_units_Z            2
_cell_length_a                   9.5671(14)
_cell_length_b                   12.091(2)
_cell_length_c                   12.440(2)
_cell_measurement_reflns_used    3093
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1346.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1637
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22690
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details rm
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     3003
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.1291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3111
_refine_ls_wR_factor_ref         0.3669
_reflns_number_gt                3805
_reflns_number_total             5970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708695d.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7203043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1189(7) 0.7912(6) 0.1671(6) 0.0377(19) Uani 0.730(7) 1 d PDU A 1
O2 O 0.5354(6) 1.0692(5) 0.1563(6) 0.0329(18) Uani 0.730(7) 1 d PDU A 1
O3 O 0.2134(7) 1.3246(6) 0.1557(7) 0.041(2) Uani 0.730(7) 1 d PDU A 1
O4 O 0.3211(8) 1.4005(6) 0.0411(7) 0.055(2) Uani 0.730(7) 1 d PDU A 1
N1 N 0.2118(9) 0.5765(7) 0.1315(7) 0.040(2) Uani 0.730(7) 1 d PDU A 1
H1A H 0.2666 0.5897 0.2034 0.059 Uiso 0.730(7) 1 calc PR A 1
H1B H 0.2220 0.5086 0.0889 0.059 Uiso 0.730(7) 1 calc PR A 1
H1C H 0.1163 0.5721 0.1327 0.059 Uiso 0.730(7) 1 calc PR A 1
N2 N 0.3479(7) 0.8731(6) 0.1748(6) 0.0281(17) Uani 0.730(7) 1 d PDU A 1
H2A H 0.4302 0.8609 0.1583 0.034 Uiso 0.730(7) 1 calc PR A 1
N3 N 0.3339(8) 1.1455(6) 0.1366(5) 0.0321(18) Uani 0.730(7) 1 d PDU A 1
H3A H 0.2432 1.1383 0.1435 0.038 Uiso 0.730(7) 1 calc PR A 1
C1 C 0.2617(10) 0.6727(6) 0.0815(6) 0.034(2) Uani 0.730(7) 1 d PDU A 1
H1S H 0.3671 0.6798 0.0805 0.040 Uiso 0.730(7) 1 calc PR A 1
C2 C 0.2365(9) 0.7855(7) 0.1470(7) 0.032(2) Uani 0.730(7) 1 d PDU A 1
C3 C 0.3427(9) 0.9924(7) 0.2331(6) 0.0315(18) Uani 0.730(7) 1 d PDU A 1
H3B H 0.2393 0.9997 0.2288 0.038 Uiso 0.730(7) 1 calc PR A 1
C4 C 0.4144(9) 1.0716(7) 0.1751(7) 0.032(2) Uani 0.730(7) 1 d PDU A 1
C5 C 0.3906(9) 1.2346(7) 0.0852(7) 0.0304(18) Uani 0.730(7) 1 d PDU A 1
H5 H 0.4916 1.2722 0.1318 0.036 Uiso 0.730(7) 1 calc PR A 1
C6 C 0.3000(10) 1.3262(8) 0.0967(8) 0.036(2) Uani 0.730(7) 1 d PDU A 1
C7 C 0.1670(11) 0.6407(8) -0.0376(7) 0.048(2) Uani 0.730(7) 1 d PDU A 1
H7A H 0.0630 0.6255 -0.0350 0.058 Uiso 0.730(7) 1 calc PR A 1
H7B H 0.1863 0.5686 -0.0810 0.058 Uiso 0.730(7) 1 calc PR A 1
C8 C 0.1960(11) 0.7364(9) -0.0980(8) 0.056(2) Uani 0.730(7) 1 d PDU A 1
H8A H 0.1851 0.8108 -0.0509 0.067 Uiso 0.730(7) 1 calc PR A 1
C9 C 0.3470(13) 0.7526(12) -0.1219(11) 0.074(3) Uani 0.730(7) 1 d PDU A 1
H9A H 0.3609 0.8161 -0.1591 0.111 Uiso 0.730(7) 1 calc PR A 1
H9B H 0.3561 0.6810 -0.1715 0.111 Uiso 0.730(7) 1 calc PR A 1
H9C H 0.4213 0.7711 -0.0505 0.111 Uiso 0.730(7) 1 calc PR A 1
C10 C 0.0756(13) 0.6990(11) -0.2085(10) 0.080(4) Uani 0.730(7) 1 d PDU A 1
H10A H 0.0875 0.7569 -0.2524 0.119 Uiso 0.730(7) 1 calc PR A 1
H10B H -0.0202 0.6922 -0.1905 0.119 Uiso 0.730(7) 1 calc PR A 1
H10C H 0.0828 0.6239 -0.2529 0.119 Uiso 0.730(7) 1 calc PR A 1
C11 C 0.4294(11) 1.0202(8) 0.3583(7) 0.040(2) Uani 0.730(7) 1 d PDU A 1
H11A H 0.5295 1.0080 0.3595 0.049 Uiso 0.730(7) 1 calc PR A 1
H11B H 0.3826 0.9641 0.3952 0.049 Uiso 0.730(7) 1 calc PR A 1
C12 C 0.4411(9) 1.1453(7) 0.4306(7) 0.044(2) Uani 0.730(7) 1 d PDU A 1
H12A H 0.4809 1.2033 0.3914 0.053 Uiso 0.730(7) 1 calc PR A 1
C13 C 0.5422(14) 1.1639(13) 0.5464(10) 0.102(4) Uani 0.730(7) 1 d PDU A 1
H13A H 0.5532 1.2435 0.5903 0.152 Uiso 0.730(7) 1 calc PR A 1
H13B H 0.6380 1.1505 0.5374 0.152 Uiso 0.730(7) 1 calc PR A 1
H13C H 0.5007 1.1096 0.5862 0.152 Uiso 0.730(7) 1 calc PR A 1
C14 C 0.2955(11) 1.1646(11) 0.4506(9) 0.086(3) Uani 0.730(7) 1 d PDU A 1
H14A H 0.3082 1.2429 0.4982 0.128 Uiso 0.730(7) 1 calc PR A 1
H14B H 0.2566 1.1075 0.4888 0.128 Uiso 0.730(7) 1 calc PR A 1
H14C H 0.2273 1.1558 0.3779 0.128 Uiso 0.730(7) 1 calc PR A 1
C15 C 0.4034(9) 1.1896(8) -0.0349(7) 0.050(2) Uani 0.730(7) 1 d PDU A 1
H15A H 0.4581 1.1268 -0.0361 0.060 Uiso 0.730(7) 1 calc PR A 1
H15B H 0.4612 1.2530 -0.0573 0.060 Uiso 0.730(7) 1 calc PR A 1
C16 C 0.2585(11) 1.1435(10) -0.1221(9) 0.067(3) Uani 0.730(7) 1 d PDU A 1
H16A H 0.1926 1.1987 -0.1100 0.080 Uiso 0.730(7) 1 calc PR A 1
C17 C 0.187(2) 1.0293(11) -0.1165(13) 0.115(5) Uani 0.730(7) 1 d PDU A 1
H17A H 0.1681 1.0338 -0.0414 0.173 Uiso 0.730(7) 1 calc PR A 1
H17B H 0.2514 0.9751 -0.1299 0.173 Uiso 0.730(7) 1 calc PR A 1
H17C H 0.0952 1.0021 -0.1743 0.173 Uiso 0.730(7) 1 calc PR A 1
C18 C 0.2821(19) 1.1275(16) -0.2439(11) 0.132(5) Uani 0.730(7) 1 d PDU A 1
H18A H 0.3409 1.1993 -0.2503 0.198 Uiso 0.730(7) 1 calc PR A 1
H18B H 0.1873 1.1088 -0.2985 0.198 Uiso 0.730(7) 1 calc PR A 1
H18C H 0.3330 1.0642 -0.2599 0.198 Uiso 0.730(7) 1 calc PR A 1
O1A O 0.1429(19) 0.8049(17) 0.2166(15) 0.030(5) Uiso 0.270(7) 1 d PDU A 2
O2A O 0.5632(16) 1.0951(15) 0.2036(15) 0.027(4) Uiso 0.270(7) 1 d PDU A 2
O3A O 0.2462(18) 1.3443(16) 0.2025(14) 0.021(5) Uiso 0.270(7) 1 d PDU A 2
O4A O 0.3664(19) 1.4293(16) 0.0907(15) 0.035(5) Uiso 0.270(7) 1 d PDU A 2
N1A N 0.239(2) 0.5974(17) 0.1736(18) 0.021(5) Uiso 0.270(7) 1 d PDU A 2
H1A1 H 0.2531 0.5294 0.1342 0.032 Uiso 0.270(7) 1 calc PR A 2
H1A2 H 0.1424 0.5914 0.1712 0.032 Uiso 0.270(7) 1 calc PR A 2
H1A3 H 0.2904 0.6132 0.2469 0.032 Uiso 0.270(7) 1 calc PR A 2
N2A N 0.380(2) 0.8909(14) 0.2214(16) 0.025(3) Uiso 0.270(7) 1 d PDU A 2
H2AA H 0.4632 0.8763 0.2094 0.030 Uiso 0.270(7) 1 calc PR A 2
N3A N 0.359(2) 1.1628(16) 0.1775(16) 0.031(3) Uiso 0.270(7) 1 d PDU A 2
H3AA H 0.2673 1.1536 0.1809 0.037 Uiso 0.270(7) 1 calc PR A 2
C1A C 0.291(3) 0.6937(17) 0.1215(17) 0.038(4) Uiso 0.270(7) 1 d PDU A 2
H1AC H 0.3991 0.7041 0.1313 0.046 Uiso 0.270(7) 1 calc PR A 2
C2A C 0.260(2) 0.8042(18) 0.188(2) 0.031(4) Uiso 0.270(7) 1 d PDU A 2
C3A C 0.373(3) 1.0077(16) 0.2764(18) 0.031(3) Uiso 0.270(7) 1 d PDU A 2
H3AB H 0.2696 1.0126 0.2738 0.037 Uiso 0.270(7) 1 calc PR A 2
C4A C 0.439(2) 1.090(2) 0.215(2) 0.034(3) Uiso 0.270(7) 1 d PDU A 2
C5A C 0.421(3) 1.2564(17) 0.1315(18) 0.032(3) Uiso 0.270(7) 1 d PDU A 2
H5A H 0.5229 1.2904 0.1790 0.039 Uiso 0.270(7) 1 calc PR A 2
C6A C 0.331(3) 1.359(2) 0.144(2) 0.040(4) Uiso 0.270(7) 1 d PDU A 2
C7A C 0.220(3) 0.674(2) -0.0053(19) 0.049(4) Uiso 0.270(7) 1 d PDU A 2
H7A1 H 0.2577 0.6110 -0.0469 0.058 Uiso 0.270(7) 1 calc PR A 2
H7A2 H 0.1138 0.6434 -0.0158 0.058 Uiso 0.270(7) 1 calc PR A 2
C8A C 0.234(3) 0.772(3) -0.065(2) 0.063(5) Uiso 0.270(7) 1 d PDU A 2
H8AA H 0.2181 0.8446 -0.0182 0.076 Uiso 0.270(7) 1 calc PR A 2
C9A C 0.390(3) 0.790(4) -0.082(3) 0.072(9) Uiso 0.270(7) 1 d PDU A 2
H9AA H 0.4089 0.8555 -0.1156 0.108 Uiso 0.270(7) 1 calc PR A 2
H9AB H 0.4014 0.7195 -0.1329 0.108 Uiso 0.270(7) 1 calc PR A 2
H9AC H 0.4600 0.8049 -0.0089 0.108 Uiso 0.270(7) 1 calc PR A 2
C10A C 0.142(4) 0.745(4) -0.187(3) 0.089(8) Uiso 0.270(7) 1 d PDU A 2
H10D H 0.0382 0.7356 -0.1859 0.134 Uiso 0.270(7) 1 calc PR A 2
H10E H 0.1576 0.6727 -0.2309 0.134 Uiso 0.270(7) 1 calc PR A 2
H10F H 0.1699 0.8083 -0.2211 0.134 Uiso 0.270(7) 1 calc PR A 2
C11A C 0.462(3) 1.045(3) 0.3986(19) 0.044(4) Uiso 0.270(7) 1 d PDU A 2
H11C H 0.4298 0.9812 0.4331 0.053 Uiso 0.270(7) 1 calc PR A 2
H11D H 0.5641 1.0428 0.3947 0.053 Uiso 0.270(7) 1 calc PR A 2
C12A C 0.471(3) 1.155(2) 0.485(2) 0.069(5) Uiso 0.270(7) 1 d PDU A 2
H12B H 0.3724 1.1631 0.4964 0.082 Uiso 0.270(7) 1 calc PR A 2
C13A C 0.526(3) 1.239(2) 0.420(2) 0.064(6) Uiso 0.270(7) 1 d PDU A 2
H13D H 0.4617 1.2205 0.3446 0.096 Uiso 0.270(7) 1 calc PR A 2
H13E H 0.6255 1.2327 0.4141 0.096 Uiso 0.270(7) 1 calc PR A 2
H13F H 0.5279 1.3183 0.4606 0.096 Uiso 0.270(7) 1 calc PR A 2
C14A C 0.583(5) 1.188(4) 0.599(3) 0.108(9) Uiso 0.270(7) 1 d PDU A 2
H14D H 0.5475 1.1442 0.6495 0.162 Uiso 0.270(7) 1 calc PR A 2
H14E H 0.5991 1.2710 0.6325 0.162 Uiso 0.270(7) 1 calc PR A 2
H14F H 0.6759 1.1688 0.5867 0.162 Uiso 0.270(7) 1 calc PR A 2
C15A C 0.433(3) 1.217(2) 0.0101(16) 0.042(4) Uiso 0.270(7) 1 d PDU A 2
H15C H 0.4994 1.2830 -0.0016 0.050 Uiso 0.270(7) 1 calc PR A 2
H15D H 0.4901 1.1553 0.0119 0.050 Uiso 0.270(7) 1 calc PR A 2
C16A C 0.321(3) 1.173(3) -0.0982(19) 0.063(4) Uiso 0.270(7) 1 d PDU A 2
H16B H 0.2717 1.2396 -0.0882 0.076 Uiso 0.270(7) 1 calc PR A 2
C17A C 0.189(4) 1.082(4) -0.110(3) 0.082(7) Uiso 0.270(7) 1 d PDU A 2
H17D H 0.1915 1.0622 -0.0369 0.123 Uiso 0.270(7) 1 calc PR A 2
H17E H 0.1887 1.0126 -0.1672 0.123 Uiso 0.270(7) 1 calc PR A 2
H17F H 0.1013 1.1110 -0.1323 0.123 Uiso 0.270(7) 1 calc PR A 2
C18A C 0.340(4) 1.175(4) -0.216(2) 0.082(7) Uiso 0.270(7) 1 d PDU A 2
H18D H 0.2479 1.1361 -0.2722 0.124 Uiso 0.270(7) 1 calc PR A 2
H18E H 0.4169 1.1343 -0.2325 0.124 Uiso 0.270(7) 1 calc PR A 2
H18F H 0.3669 1.2553 -0.2208 0.124 Uiso 0.270(7) 1 calc PR A 2
O21 O 0.0467(7) 1.0840(6) 0.1930(7) 0.047(2) Uani 0.719(5) 1 d PDU B 1
O22 O -0.3768(6) 0.7996(5) 0.1871(7) 0.0455(18) Uani 0.719(5) 1 d PDU B 1
O23 O -0.0628(7) 0.5388(5) 0.1735(6) 0.0512(18) Uani 0.719(5) 1 d PDU B 1
O24 O -0.2707(7) 0.4101(6) 0.1451(8) 0.061(2) Uani 0.719(5) 1 d PDU B 1
N21 N -0.0598(8) 1.2872(7) 0.1913(7) 0.045(2) Uani 0.719(5) 1 d PDU B 1
H21A H -0.0943 1.3427 0.1613 0.067 Uiso 0.719(5) 1 calc PR B 1
H21B H 0.0349 1.2911 0.1876 0.067 Uiso 0.719(5) 1 calc PR B 1
H21C H -0.0654 1.2990 0.2648 0.067 Uiso 0.719(5) 1 calc PR B 1
N22 N -0.1801(8) 1.0091(6) 0.2101(6) 0.0307(17) Uani 0.719(5) 1 d PDU B 1
H22A H -0.2714 1.0162 0.2010 0.037 Uiso 0.719(5) 1 calc PR B 1
N23 N -0.1919(7) 0.7112(5) 0.1592(6) 0.0275(17) Uani 0.719(5) 1 d PDU B 1
H23A H -0.0989 0.7189 0.1588 0.033 Uiso 0.719(5) 1 calc PR B 1
C21 C -0.1486(11) 1.1716(7) 0.1263(7) 0.041(2) Uani 0.719(5) 1 d PDU B 1
H21G H -0.2513 1.1674 0.1341 0.049 Uiso 0.719(5) 1 calc PR B 1
C22 C -0.0862(9) 1.0832(8) 0.1817(7) 0.037(2) Uani 0.719(5) 1 d PDU B 1
C23 C -0.1360(9) 0.9139(7) 0.2571(7) 0.0331(19) Uani 0.719(5) 1 d PDU B 1
H23B H -0.0372 0.9053 0.2462 0.040 Uiso 0.719(5) 1 calc PR B 1
C24 C -0.2445(8) 0.8073(7) 0.1975(7) 0.0312(19) Uani 0.719(5) 1 d PDU B 1
C26 C -0.1968(9) 0.5055(8) 0.1471(9) 0.048(2) Uani 0.719(5) 1 d PDU B 1
C27 C -0.1491(11) 1.1520(8) 0.0012(7) 0.051(2) Uani 0.719(5) 1 d PDU B 1
H27A H -0.0487 1.1494 -0.0067 0.061 Uiso 0.719(5) 1 calc PR B 1
H27B H -0.1749 1.2197 -0.0246 0.061 Uiso 0.719(5) 1 calc PR B 1
C28 C -0.2537(13) 1.0413(9) -0.0787(11) 0.065(3) Uani 0.719(5) 1 d PDU B 1
H28A H -0.3450 1.0280 -0.0512 0.079 Uiso 0.719(5) 1 calc PR B 1
C29 C -0.2928(19) 1.0572(15) -0.1954(13) 0.109(5) Uani 0.719(5) 1 d PDU B 1
H29A H -0.3599 0.9870 -0.2454 0.164 Uiso 0.719(5) 1 calc PR B 1
H29B H -0.2041 1.0720 -0.2231 0.164 Uiso 0.719(5) 1 calc PR B 1
H29C H -0.3401 1.1232 -0.1946 0.164 Uiso 0.719(5) 1 calc PR B 1
C30 C -0.1817(18) 0.9345(11) -0.0755(13) 0.088(4) Uani 0.719(5) 1 d PDU B 1
H30A H -0.2486 0.8646 -0.1264 0.132 Uiso 0.719(5) 1 calc PR B 1
H30B H -0.1612 0.9247 0.0019 0.132 Uiso 0.719(5) 1 calc PR B 1
H30C H -0.0904 0.9472 -0.1000 0.132 Uiso 0.719(5) 1 calc PR B 1
C31 C -0.1325(12) 0.9449(10) 0.3783(8) 0.054(2) Uani 0.719(5) 1 d PDU B 1
H31A H -0.2293 0.9595 0.3861 0.064 Uiso 0.719(5) 1 calc PR B 1
H31B H -0.0602 1.0188 0.4136 0.064 Uiso 0.719(5) 1 calc PR B 1
C32 C -0.0965(10) 0.8595(9) 0.4442(8) 0.060(2) Uani 0.719(5) 1 d PDU B 1
H32A H -0.1728 0.7865 0.4091 0.072 Uiso 0.719(5) 1 calc PR B 1
C33 C -0.1097(14) 0.9006(12) 0.5613(9) 0.095(4) Uani 0.719(5) 1 d PDU B 1
H33A H -0.2054 0.9199 0.5601 0.143 Uiso 0.719(5) 1 calc PR B 1
H33B H -0.0326 0.9697 0.6003 0.143 Uiso 0.719(5) 1 calc PR B 1
H33C H -0.0997 0.8396 0.6014 0.143 Uiso 0.719(5) 1 calc PR B 1
C34 C 0.0498(11) 0.8284(10) 0.4412(9) 0.077(3) Uani 0.719(5) 1 d PDU B 1
H34A H 0.0532 0.7984 0.3625 0.115 Uiso 0.719(5) 1 calc PR B 1
H34B H 0.0629 0.7691 0.4830 0.115 Uiso 0.719(5) 1 calc PR B 1
H34C H 0.1280 0.8976 0.4763 0.115 Uiso 0.719(5) 1 calc PR B 1
C25 C -0.2891(10) 0.5960(7) 0.1190(8) 0.048(2) Uani 0.719(5) 1 d PDU B 1
H25B H -0.3637 0.5947 0.1652 0.057 Uiso 0.719(5) 1 calc PR B 1
C35 C -0.3740(12) 0.5591(10) -0.0079(8) 0.074(3) Uani 0.719(5) 1 d PDU B 1
H35A H -0.4423 0.4841 -0.0198 0.089 Uiso 0.719(5) 1 calc PR B 1
H35B H -0.4343 0.6165 -0.0199 0.089 Uiso 0.719(5) 1 calc PR B 1
C36 C -0.2935(14) 0.5460(12) -0.0989(10) 0.088(3) Uani 0.719(5) 1 d PDU B 1
H36A H -0.2146 0.6173 -0.0813 0.106 Uiso 0.719(5) 1 calc PR B 1
C37 C -0.2221(17) 0.4421(12) -0.1104(13) 0.122(4) Uani 0.719(5) 1 d PDU B 1
H37A H -0.1421 0.4542 -0.0436 0.183 Uiso 0.719(5) 1 calc PR B 1
H37B H -0.1835 0.4332 -0.1784 0.183 Uiso 0.719(5) 1 calc PR B 1
H37C H -0.2946 0.3721 -0.1167 0.183 Uiso 0.719(5) 1 calc PR B 1
C38 C -0.3881(16) 0.5344(17) -0.2131(12) 0.153(6) Uani 0.719(5) 1 d PDU B 1
H38A H -0.4397 0.5981 -0.2100 0.229 Uiso 0.719(5) 1 calc PR B 1
H38B H -0.4592 0.4603 -0.2365 0.229 Uiso 0.719(5) 1 calc PR B 1
H38C H -0.3274 0.5372 -0.2678 0.229 Uiso 0.719(5) 1 calc PR B 1
C25A C -0.293(3) 0.5837(19) 0.057(2) 0.060(4) Uiso 0.281(5) 1 d PDU B 2
H25A H -0.3978 0.5684 0.0596 0.072 Uiso 0.281(5) 1 calc PR B 2
C35A C -0.258(3) 0.592(3) -0.053(2) 0.085(4) Uiso 0.281(5) 1 d PDU B 2
H35C H -0.2561 0.6745 -0.0482 0.102 Uiso 0.281(5) 1 calc PR B 2
H35D H -0.3532 0.5508 -0.1052 0.102 Uiso 0.281(5) 1 calc PR B 2
C36A C -0.158(3) 0.570(3) -0.131(2) 0.123(5) Uiso 0.281(5) 1 d PDU B 2
H36B H -0.0696 0.5483 -0.0919 0.148 Uiso 0.281(5) 1 calc PR B 2
C37A C -0.243(5) 0.471(3) -0.237(3) 0.140(9) Uiso 0.281(5) 1 d PDU B 2
H37D H -0.1916 0.4072 -0.2439 0.210 Uiso 0.281(5) 1 calc PR B 2
H37E H -0.2502 0.5001 -0.3054 0.210 Uiso 0.281(5) 1 calc PR B 2
H37F H -0.3417 0.4426 -0.2287 0.210 Uiso 0.281(5) 1 calc PR B 2
C38A C -0.114(6) 0.672(3) -0.179(3) 0.228(18) Uiso 0.281(5) 1 d PDU B 2
H38D H -0.0621 0.7397 -0.1168 0.342 Uiso 0.281(5) 1 calc PR B 2
H38E H -0.2010 0.6900 -0.2220 0.342 Uiso 0.281(5) 1 calc PR B 2
H38F H -0.0494 0.6531 -0.2292 0.342 Uiso 0.281(5) 1 calc PR B 2
O21A O 0.0255(18) 1.0597(17) 0.1472(15) 0.029(5) Uiso 0.281(5) 1 d PDU B 2
O22A O -0.3931(14) 0.7877(12) 0.1248(13) 0.020(4) Uiso 0.281(5) 1 d PDU B 2
O23A O -0.0747(19) 0.5152(16) 0.1003(16) 0.056(5) Uiso 0.281(5) 1 d PDU B 2
O24A O -0.2801(19) 0.3981(16) 0.0781(16) 0.052(5) Uiso 0.281(5) 1 d PDU B 2
N21A N -0.0867(19) 1.2652(14) 0.1427(15) 0.020(4) Uiso 0.281(5) 1 d PDU B 2
H21D H -0.0726 1.2782 0.2192 0.030 Uiso 0.281(5) 1 calc PR B 2
H21E H -0.1346 1.3177 0.1182 0.030 Uiso 0.281(5) 1 calc PR B 2
H21F H 0.0013 1.2725 0.1243 0.030 Uiso 0.281(5) 1 calc PR B 2
N22A N -0.201(2) 0.9846(15) 0.1659(16) 0.033(3) Uiso 0.281(5) 1 d PDU B 2
H22B H -0.2933 0.9898 0.1524 0.039 Uiso 0.281(5) 1 calc PR B 2
N23A N -0.209(2) 0.6977(14) 0.1046(16) 0.035(3) Uiso 0.281(5) 1 d PDU B 2
H23D H -0.1148 0.7118 0.1072 0.043 Uiso 0.281(5) 1 calc PR B 2
C21A C -0.175(3) 1.1466(16) 0.0880(18) 0.042(3) Uiso 0.281(5) 1 d PDU B 2
H21H H -0.2754 1.1416 0.1010 0.050 Uiso 0.281(5) 1 calc PR B 2
C22A C -0.104(2) 1.061(2) 0.140(2) 0.036(3) Uiso 0.281(5) 1 d PDU B 2
C23A C -0.159(2) 0.8909(16) 0.2161(15) 0.030(3) Uiso 0.281(5) 1 d PDU B 2
H23E H -0.0582 0.8830 0.2089 0.036 Uiso 0.281(5) 1 calc PR B 2
C24A C -0.2687(17) 0.7849(15) 0.1458(19) 0.031(3) Uiso 0.281(5) 1 d PDU B 2
C26A C -0.208(2) 0.4939(18) 0.0777(17) 0.050(3) Uiso 0.281(5) 1 d PDU B 2
C27A C -0.184(3) 1.123(3) -0.0378(19) 0.057(4) Uiso 0.281(5) 1 d PDU B 2
H27C H -0.0878 1.1164 -0.0527 0.069 Uiso 0.281(5) 1 calc PR B 2
H27D H -0.2152 1.1874 -0.0673 0.069 Uiso 0.281(5) 1 calc PR B 2
C28A C -0.295(4) 1.011(2) -0.095(3) 0.074(5) Uiso 0.281(5) 1 d PDU B 2
H28B H -0.3795 1.0013 -0.0589 0.089 Uiso 0.281(5) 1 calc PR B 2
C29A C -0.342(5) 1.019(4) -0.215(3) 0.082(7) Uiso 0.281(5) 1 d PDU B 2
H29D H -0.3960 1.0810 -0.2170 0.124 Uiso 0.281(5) 1 calc PR B 2
H29E H -0.4049 0.9453 -0.2615 0.124 Uiso 0.281(5) 1 calc PR B 2
H29F H -0.2556 1.0365 -0.2448 0.124 Uiso 0.281(5) 1 calc PR B 2
C30A C -0.233(4) 0.901(3) -0.114(3) 0.069(9) Uiso 0.281(5) 1 d PDU B 2
H30D H -0.3133 0.8326 -0.1408 0.104 Uiso 0.281(5) 1 calc PR B 2
H30E H -0.1703 0.8982 -0.0429 0.104 Uiso 0.281(5) 1 calc PR B 2
H30F H -0.1755 0.9029 -0.1713 0.104 Uiso 0.281(5) 1 calc PR B 2
C31A C -0.169(3) 0.904(2) 0.3391(16) 0.052(3) Uiso 0.281(5) 1 d PDU B 2
H31C H -0.1446 0.8333 0.3593 0.063 Uiso 0.281(5) 1 calc PR B 2
H31D H -0.2738 0.8984 0.3375 0.063 Uiso 0.281(5) 1 calc PR B 2
C32A C -0.087(3) 1.005(2) 0.4412(17) 0.061(5) Uiso 0.281(5) 1 d PDU B 2
H32B H -0.0711 1.0819 0.4226 0.073 Uiso 0.281(5) 1 calc PR B 2
C33A C -0.128(4) 1.008(3) 0.555(2) 0.095(8) Uiso 0.281(5) 1 d PDU B 2
H33D H -0.2340 0.9872 0.5421 0.142 Uiso 0.281(5) 1 calc PR B 2
H33E H -0.0911 1.0866 0.6046 0.142 Uiso 0.281(5) 1 calc PR B 2
H33F H -0.0837 0.9533 0.5907 0.142 Uiso 0.281(5) 1 calc PR B 2
C34A C 0.054(3) 0.960(3) 0.468(3) 0.102(7) Uiso 0.281(5) 1 d PDU B 2
H34D H 0.1026 0.9593 0.4057 0.153 Uiso 0.281(5) 1 calc PR B 2
H34E H 0.0303 0.8817 0.4783 0.153 Uiso 0.281(5) 1 calc PR B 2
H34F H 0.1196 1.0116 0.5380 0.153 Uiso 0.281(5) 1 calc PR B 2
N1P N 0.0192(10) 1.3361(7) 0.4229(7) 0.100(3) Uani 1 1 d G . .
C1P C -0.0305(8) 1.2985(7) 0.5096(10) 0.133(4) Uani 1 1 d GD . .
H1PB H -0.1188 1.2420 0.4927 0.160 Uiso 1 1 calc R . .
C2P C 0.0490(13) 1.3437(9) 0.6212(8) 0.138(5) Uani 1 1 d GD . .
C3P C 0.1782(12) 1.4265(9) 0.6459(7) 0.138(5) Uani 1 1 d GD . .
H3PA H 0.2326 1.4574 0.7222 0.165 Uiso 1 1 calc R . .
C4P C 0.2278(9) 1.4640(7) 0.5591(11) 0.205(9) Uani 1 1 d G . .
H4PA H 0.3161 1.5206 0.5761 0.246 Uiso 1 1 calc R . .
C5P C 0.1483(12) 1.4188(8) 0.4476(9) 0.134(4) Uani 1 1 d G . .
H5PA H 0.1822 1.4445 0.3883 0.161 Uiso 1 1 calc R . .
C6P C -0.004(2) 1.2986(19) 0.7154(13) 0.233(9) Uani 1 1 d D . .
H6PA H 0.0656 1.3368 0.7882 0.350 Uiso 1 1 calc R . .
H6PB H -0.0110 1.2147 0.7003 0.350 Uiso 1 1 calc R . .
H6PC H -0.1000 1.3154 0.7182 0.350 Uiso 1 1 calc R . .
N21P N -0.5849(5) 0.6313(6) -0.6339(7) 0.111(3) Uani 1 1 d G . .
C21P C -0.4787(7) 0.5661(6) -0.6402(6) 0.108(3) Uani 1 1 d GD . .
H21P H -0.4859 0.5095 -0.7078 0.129 Uiso 1 1 calc R . .
C22P C -0.3621(7) 0.5837(8) -0.5475(7) 0.120(4) Uani 1 1 d GD . .
C23P C -0.3517(10) 0.6666(9) -0.4485(6) 0.173(7) Uani 1 1 d GD . .
H23C H -0.2720 0.6786 -0.3851 0.208 Uiso 1 1 calc R . .
C24P C -0.4579(12) 0.7318(8) -0.4422(7) 0.208(8) Uani 1 1 d G . .
H24A H -0.4508 0.7884 -0.3745 0.249 Uiso 1 1 calc R . .
C25P C -0.5745(9) 0.7142(7) -0.5349(9) 0.163(6) Uani 1 1 d G . .
H25P H -0.6471 0.7587 -0.5306 0.195 Uiso 1 1 calc R . .
C26P C -0.2441(14) 0.5144(13) -0.5568(12) 0.193(7) Uani 1 1 d D . .
H26A H -0.1698 0.5372 -0.4850 0.289 Uiso 1 1 calc R . .
H26B H -0.1987 0.5298 -0.6178 0.289 Uiso 1 1 calc R . .
H26C H -0.2878 0.4316 -0.5735 0.289 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N2 C3 123.3(7) . . ?
C4 N3 C5 123.3(7) . . ?
N1 C1 C7 105.1(7) . . ?
N1 C1 C2 110.2(7) . . ?
C7 C1 C2 109.5(7) . . ?
O1 C2 N2 124.2(7) . . ?
O1 C2 C1 120.7(8) . . ?
N2 C2 C1 115.0(7) . . ?
C4 C3 N2 106.9(6) . . ?
C4 C3 C11 109.4(7) . . ?
N2 C3 C11 109.0(6) . . ?
O2 C4 N3 120.9(8) . . ?
O2 C4 C3 123.2(7) . . ?
N3 C4 C3 115.8(7) . . ?
N3 C5 C15 114.3(7) . . ?
N3 C5 C6 108.0(6) . . ?
C15 C5 C6 113.6(6) . . ?
O3 C6 O4 123.9(8) . . ?
O3 C6 C5 120.5(8) . . ?
O4 C6 C5 115.6(7) . . ?
C1 C7 C8 111.7(7) . . ?
C9 C8 C7 112.7(9) . . ?
C9 C8 C10 111.3(10) . . ?
C7 C8 C10 104.8(8) . . ?
C3 C11 C12 115.6(7) . . ?
C14 C12 C13 106.6(8) . . ?
C14 C12 C11 112.0(8) . . ?
C13 C12 C11 109.5(8) . . ?
C5 C15 C16 114.7(8) . . ?
C17 C16 C15 111.8(10) . . ?
C17 C16 C18 105.4(10) . . ?
C15 C16 C18 110.6(10) . . ?
C2A N2A C3A 121.1(18) . . ?
C4A N3A C5A 122.1(19) . . ?
N1A C1A C2A 107.0(18) . . ?
N1A C1A C7A 114.8(18) . . ?
C2A C1A C7A 109(2) . . ?
O1A C2A N2A 127(2) . . ?
O1A C2A C1A 121.7(19) . . ?
N2A C2A C1A 110.8(16) . . ?
N2A C3A C4A 108.7(17) . . ?
N2A C3A C11A 111.7(19) . . ?
C4A C3A C11A 107(2) . . ?
O2A C4A N3A 120.5(19) . . ?
O2A C4A C3A 120.9(19) . . ?
N3A C4A C3A 118.5(17) . . ?
N3A C5A C15A 114.0(15) . . ?
N3A C5A C6A 110.7(16) . . ?
C15A C5A C6A 111(2) . . ?
O3A C6A O4A 138(3) . . ?
O3A C6A C5A 110.7(18) . . ?
O4A C6A C5A 111.4(18) . . ?
C8A C7A C1A 122(2) . . ?
C7A C8A C10A 116(3) . . ?
C7A C8A C9A 105(3) . . ?
C10A C8A C9A 102(3) . . ?
C12A C11A C3A 127(2) . . ?
C11A C12A C13A 97(2) . . ?
C11A C12A C14A 120(3) . . ?
C13A C12A C14A 105.0(15) . . ?
C16A C15A C5A 132(2) . . ?
C15A C16A C17A 121(2) . . ?
C15A C16A C18A 128(2) . . ?
C17A C16A C18A 108.1(14) . . ?
C22 N22 C23 121.6(7) . . ?
C24 N23 C25 120.7(7) . . ?
N21 C21 C27 110.8(8) . . ?
N21 C21 C22 106.7(6) . . ?
C27 C21 C22 113.6(7) . . ?
O21 C22 N22 125.4(8) . . ?
O21 C22 C21 118.5(8) . . ?
N22 C22 C21 116.1(7) . . ?
C24 C23 C31 111.5(8) . . ?
C24 C23 N22 107.9(6) . . ?
C31 C23 N22 106.9(7) . . ?
O22 C24 N23 120.2(7) . . ?
O22 C24 C23 123.0(7) . . ?
N23 C24 C23 116.7(7) . . ?
O23 C26 O24 128.5(9) . . ?
O23 C26 C25 117.1(8) . . ?
O24 C26 C25 114.3(8) . . ?
C21 C27 C28 116.2(9) . . ?
C29 C28 C27 110.0(10) . . ?
C29 C28 C30 111.7(12) . . ?
C27 C28 C30 109.9(9) . . ?
C23 C31 C32 117.1(8) . . ?
C33 C32 C31 109.6(9) . . ?
C33 C32 C34 111.6(8) . . ?
C31 C32 C34 114.5(8) . . ?
N23 C25 C35 116.8(8) . . ?
N23 C25 C26 107.8(7) . . ?
C35 C25 C26 110.6(7) . . ?
C36 C35 C25 120.3(10) . . ?
C35 C36 C38 112.9(11) . . ?
C35 C36 C37 114.5(11) . . ?
C38 C36 C37 105.9(10) . . ?
N23A C25A C35A 88.4(19) . . ?
N23A C25A C26A 113(2) . . ?
C35A C25A C26A 97(2) . . ?
C25A C35A C36A 148(3) . . ?
C35A C36A C38A 113(2) . . ?
C35A C36A C37A 109(2) . . ?
C38A C36A C37A 104.6(14) . . ?
C22A N22A C23A 121.9(18) . . ?
C24A N23A C25A 122(2) . . ?
N21A C21A C27A 108.4(18) . . ?
N21A C21A C22A 108.9(18) . . ?
C27A C21A C22A 112(2) . . ?
O21A C22A N22A 126(2) . . ?
O21A C22A C21A 122(2) . . ?
N22A C22A C21A 111.8(17) . . ?
N22A C23A C24A 103.7(14) . . ?
N22A C23A C31A 114.5(19) . . ?
C24A C23A C31A 107.6(17) . . ?
O22A C24A N23A 126.7(19) . . ?
O22A C24A C23A 119.6(17) . . ?
N23A C24A C23A 113.4(16) . . ?
O23A C26A O24A 121(2) . . ?
O23A C26A C25A 122(2) . . ?
O24A C26A C25A 116.6(19) . . ?
C21A C27A C28A 108(2) . . ?
C29A C28A C27A 104(2) . . ?
C29A C28A C30A 100(3) . . ?
C27A C28A C30A 116(3) . . ?
C23A C31A C32A 126.9(19) . . ?
C34A C32A C33A 98(2) . . ?
C34A C32A C31A 97(2) . . ?
C33A C32A C31A 118(2) . . ?
C1P N1P C5P 120.0 . . ?
N1P C1P C2P 120.0 . . ?
C3P C2P C1P 120.0 . . ?
C3P C2P C6P 120.5(8) . . ?
C1P C2P C6P 119.5(8) . . ?
C2P C3P C4P 120.0 . . ?
C5P C4P C3P 120.0 . . ?
C4P C5P N1P 120.0 . . ?
C21P N21P C25P 120.0 . . ?
N21P C21P C22P 120.0 . . ?
C21P C22P C23P 120.0 . . ?
C21P C22P C26P 119.4(6) . . ?
C23P C22P C26P 120.5(6) . . ?
C24P C23P C22P 120.0 . . ?
C23P C24P C25P 120.0 . . ?
C24P C25P N21P 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.210(8) . ?
O2 C4 1.229(8) . ?
O3 C6 1.211(8) . ?
O4 C6 1.258(8) . ?
N1 C1 1.484(9) . ?
N2 C2 1.305(9) . ?
N2 C3 1.486(9) . ?
N3 C4 1.373(8) . ?
N3 C5 1.446(9) . ?
C1 C7 1.511(10) . ?
C1 C2 1.517(9) . ?
C3 C4 1.474(9) . ?
C3 C11 1.552(10) . ?
C5 C15 1.516(10) . ?
C5 C6 1.516(12) . ?
C7 C8 1.523(10) . ?
C8 C9 1.520(11) . ?
C8 C10 1.537(11) . ?
C11 C12 1.564(10) . ?
C12 C14 1.509(10) . ?
C12 C13 1.519(11) . ?
C15 C16 1.519(11) . ?
C16 C17 1.456(12) . ?
C16 C18 1.553(11) . ?
O1A C2A 1.236(15) . ?
O2A C4A 1.218(14) . ?
O3A C6A 1.207(15) . ?
O4A C6A 1.224(14) . ?
N1A C1A 1.507(16) . ?
N2A C2A 1.349(15) . ?
N2A C3A 1.452(15) . ?
N3A C4A 1.349(15) . ?
N3A C5A 1.463(15) . ?
C1A C2A 1.527(15) . ?
C1A C7A 1.542(15) . ?
C3A C4A 1.507(14) . ?
C3A C11A 1.520(15) . ?
C5A C15A 1.518(14) . ?
C5A C6A 1.63(3) . ?
C7A C8A 1.531(15) . ?
C8A C10A 1.531(15) . ?
C8A C9A 1.534(15) . ?
C11A C12A 1.510(15) . ?
C12A C13A 1.512(15) . ?
C12A C14A 1.524(15) . ?
C15A C16A 1.481(15) . ?
C16A C17A 1.489(15) . ?
C16A C18A 1.522(15) . ?
O21 C22 1.249(8) . ?
O22 C24 1.232(8) . ?
O23 C26 1.232(9) . ?
O24 C26 1.241(9) . ?
N21 C21 1.480(10) . ?
N22 C22 1.312(9) . ?
N22 C23 1.480(9) . ?
N23 C24 1.373(9) . ?
N23 C25 1.466(9) . ?
C21 C27 1.523(10) . ?
C21 C22 1.528(9) . ?
C23 C24 1.463(10) . ?
C23 C31 1.467(10) . ?
C26 C25 1.569(12) . ?
C27 C28 1.544(11) . ?
C28 C29 1.488(11) . ?
C28 C30 1.566(11) . ?
C31 C32 1.490(10) . ?
C32 C33 1.475(11) . ?
C32 C34 1.514(10) . ?
C25 C35 1.560(11) . ?
C35 C36 1.485(11) . ?
C36 C38 1.492(12) . ?
C36 C37 1.521(12) . ?
C25A N23A 1.414(16) . ?
C25A C35A 1.487(14) . ?
C25A C26A 1.49(4) . ?
C35A C36A 1.508(15) . ?
C36A C38A 1.509(15) . ?
C36A C37A 1.559(15) . ?
O21A C22A 1.228(15) . ?
O22A C24A 1.175(14) . ?
O23A C26A 1.223(14) . ?
O24A C26A 1.246(14) . ?
N21A C21A 1.481(16) . ?
N22A C22A 1.333(15) . ?
N22A C23A 1.480(15) . ?
N23A C24A 1.339(15) . ?
C21A C27A 1.512(15) . ?
C21A C22A 1.513(15) . ?
C23A C24A 1.495(15) . ?
C23A C31A 1.530(15) . ?
C27A C28A 1.518(15) . ?
C28A C29A 1.497(15) . ?
C28A C30A 1.532(15) . ?
C31A C32A 1.537(15) . ?
C32A C34A 1.534(15) . ?
C32A C33A 1.535(15) . ?
N1P C1P 1.3900 . ?
N1P C5P 1.3900 . ?
C1P C2P 1.3900 . ?
C2P C3P 1.3900 . ?
C2P C6P 1.528(13) . ?
C3P C4P 1.3900 . ?
C4P C5P 1.3900 . ?
N21P C21P 1.3900 . ?
N21P C25P 1.3900 . ?
C21P C22P 1.3900 . ?
C22P C23P 1.3900 . ?
C22P C26P 1.522(10) . ?
C23P C24P 1.3900 . ?
C24P C25P 1.3900 . ?
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
N1 H1C O23 0.91 1.89 2.762(10) 161.1 .
N3 H3A O21 0.88 2.13 2.981(10) 161.2 .
N1A H1A2 O23A 0.91 2.06 2.89(3) 152.1 .
N3A H3AA O21A 0.88 2.32 3.15(3) 157.7 .
N21 H21C N1P 0.91 1.90 2.739(12) 152.7 .
N21 H21B O3 0.91 1.83 2.715(10) 164.6 .
N23 H23A O1 0.88 2.10 2.946(9) 162.2 .
N21A H21D N1P 0.91 2.42 3.31(2) 167.0 .
N21A H21F O3A 0.91 2.29 3.06(2) 141.7 .
N23A H23D O1A 0.88 2.51 3.30(3) 149.4 .
N1 H1A N21P 0.91 2.14 3.045(11) 173.5 1_656
N1A H1A3 N21P 0.91 1.66 2.55(2) 166.1 1_656
N1 H1B O4 0.91 1.81 2.661(10) 155.2 1_545
N1 H1B O3 0.91 2.53 3.125(10) 123.7 1_545
N1A H1A1 O4A 0.91 1.82 2.67(3) 153.3 1_545
N1A H1A1 O3A 0.91 2.55 3.17(3) 125.3 1_545
N2 H2A O22 0.88 2.10 2.903(9) 152.1 1_655
N2A H2AA O22A 0.88 2.18 3.01(2) 156.8 1_655
N21 H21A O24 0.91 1.99 2.740(10) 139.1 1_565
N21 H21A O23 0.91 2.31 3.100(9) 145.3 1_565
N21A H21E O24A 0.91 1.87 2.76(3) 162.6 1_565
N21A H21E O23A 0.91 2.43 3.16(2) 137.9 1_565
N22 H22A O2 0.88 2.07 2.921(9) 163.2 1_455
N22A H22B O2A 0.88 2.12 2.87(3) 142.8 1_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 132.1(8) . . . . ?
N2 C3 C4 N3 125.8(7) . . . . ?
N3 C5 C6 O3 9.9(12) . . . . ?
N3 C5 C6 O4 -169.5(8) . . . . ?
C2 N2 C3 C4 -135.2(8) . . . . ?
C4 N3 C5 C6 -157.6(7) . . . . ?
C1 C2 N2 C3 176.3(6) . . . . ?
C3 C4 N3 C5 175.4(7) . . . . ?
N1A C1A C2A N2A 129(2) . . . . ?
N2A C3A C4A N3A 126(2) . . . . ?
N3A C5A C6A O3A 10(3) . . . . ?
N3A C5A C6A O4A -170(2) . . . . ?
C2A N2A C3A C4A -128(2) . . . . ?
C4A N3A C5A C6A -156(2) . . . . ?
C1A C2A N2A C3A 173.8(18) . . . . ?
C3A C4A N3A C5A 171.3(19) . . . . ?
N21 C21 C22 N22 127.5(8) . . . . ?
N22 C23 C24 N23 133.0(7) . . . . ?
N23 C25 C26 O23 -14.3(12) . . . . ?
N23 C25 C26 O24 162.2(9) . . . . ?
C22 N22 C23 C24 -133.2(8) . . . . ?
C24 N23 C25 C26 -148.3(8) . . . . ?
C21 C22 N22 C23 175.7(7) . . . . ?
C23 C24 N23 C25 167.8(7) . . . . ?
N21A C21A C22A N22A 134(2) . . . . ?
N22A C23A C24A N23A 128.0(19) . . . . ?
N23A C25A C26A O23A -21(3) . . . . ?
N23A C25A C26A O24A 154.2(19) . . . . ?
C22A N22A C23A C24A -132(2) . . . . ?
C24A N23A C25A C26A -147(2) . . . . ?
C21A C22A N22A C23A 178.8(17) . . . . ?
C23A C24A N23A C25A 166.4(19) . . . . ?
