#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203041.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_7203041
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            'C23 H40 N4 O4'
_chemical_formula_weight         436.59
_chemical_name_common
'L-leucyl-L-leucyl-L-leucine - pyridine 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                101.156(4)
_cell_angle_beta                 100.498(4)
_cell_angle_gamma                99.211(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5399(9)
_cell_length_b                   12.0328(11)
_cell_length_c                   12.2882(12)
_cell_measurement_reflns_used    7972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1332.6(2)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6760
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details rm
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     2892
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1173P)²+0.4624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                5386
_reflns_number_total             6760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708695d.txt
_cod_data_source_block           1
_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               7203041
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 0.3991(8) 0.5852(6) 0.8118(5) 0.0346(15) Uani 0.589(4) 1 d PU A 1
O2 O -0.0327(6) 0.2943(5) 0.7828(4) 0.0350(13) Uani 0.589(4) 1 d PU A 1
O3 O 0.2896(6) 0.0321(4) 0.7666(4) 0.0509(14) Uani 0.589(4) 1 d PU A 1
O4 O 0.0722(5) -0.0792(4) 0.7603(4) 0.0568(13) Uani 0.589(4) 1 d PU A 1
N1 N 0.2985(10) 0.7870(7) 0.7991(6) 0.0421(18) Uani 0.589(4) 1 d PDU A 1
H1A H 0.2627 0.8424 0.7683 0.063 Uiso 0.589(4) 1 calc PR A 1
H1B H 0.3917 0.7887 0.7910 0.063 Uiso 0.589(4) 1 calc PR A 1
H1C H 0.2969 0.8005 0.8743 0.063 Uiso 0.589(4) 1 calc PR A 1
N2 N 0.1688(8) 0.5060(6) 0.8194(5) 0.0295(14) Uani 0.589(4) 1 d PU A 1
H2A H 0.0782 0.5152 0.8131 0.035 Uiso 0.589(4) 1 calc PR A 1
N3 N 0.1604(9) 0.2092(7) 0.7589(5) 0.0228(13) Uani 0.589(4) 1 d PU A 1
H3A H 0.2557 0.2182 0.7704 0.027 Uiso 0.589(4) 1 calc PR A 1
C1 C 0.2075(12) 0.6716(9) 0.7400(7) 0.040(2) Uani 0.589(4) 1 d PDU A 1
H1D H 0.1067 0.6701 0.7528 0.048 Uiso 0.589(4) 1 calc PR A 1
C2 C 0.2663(12) 0.5833(9) 0.7900(6) 0.0292(18) Uani 0.589(4) 1 d PU A 1
C3 C 0.2100(14) 0.4096(13) 0.8606(7) 0.0298(18) Uani 0.589(4) 1 d PDU A 1
H3B H 0.3107 0.4036 0.8514 0.036 Uiso 0.589(4) 1 calc PR A 1
C4 C 0.1047(12) 0.3017(9) 0.7944(6) 0.0296(17) Uani 0.589(4) 1 d PU A 1
C5 C 0.0722(9) 0.0928(6) 0.7019(5) 0.0328(14) Uani 0.589(4) 1 d PDU A 1
H5A H -0.0196 0.0861 0.7307 0.039 Uiso 0.589(4) 1 calc PR A 1
C6 C 0.1495(10) 0.0006(8) 0.7390(6) 0.0283(16) Uani 0.589(4) 1 d PU A 1
C7 C 0.2003(12) 0.6553(9) 0.6121(7) 0.049(2) Uani 0.589(4) 1 d PDU A 1
H7A H 0.1628 0.7203 0.5868 0.058 Uiso 0.589(4) 1 calc PR A 1
H7B H 0.3007 0.6604 0.5997 0.058 Uiso 0.589(4) 1 calc PR A 1
C8 C 0.1065(13) 0.5421(9) 0.5366(11) 0.057(2) Uani 0.589(4) 1 d PDU A 1
H8A H 0.0216 0.5193 0.5704 0.068 Uiso 0.589(4) 1 calc PR A 1
C9 C 0.1921(13) 0.4450(10) 0.5278(12) 0.069(3) Uani 0.589(4) 1 d PDU A 1
H9A H 0.1304 0.3746 0.4765 0.103 Uiso 0.589(4) 1 calc PR A 1
H9B H 0.2228 0.4302 0.6033 0.103 Uiso 0.589(4) 1 calc PR A 1
H9C H 0.2782 0.4678 0.4979 0.103 Uiso 0.589(4) 1 calc PR A 1
C10 C 0.0497(15) 0.5574(13) 0.4176(12) 0.084(3) Uani 0.589(4) 1 d PDU A 1
H10A H -0.0007 0.6225 0.4225 0.126 Uiso 0.589(4) 1 calc PR A 1
H10B H -0.0183 0.4866 0.3728 0.126 Uiso 0.589(4) 1 calc PR A 1
H10C H 0.1314 0.5729 0.3809 0.126 Uiso 0.589(4) 1 calc PR A 1
C11 C 0.2060(11) 0.4322(7) 0.9839(6) 0.0452(18) Uani 0.589(4) 1 d PDU A 1
H11A H 0.1103 0.4510 0.9910 0.054 Uiso 0.589(4) 1 calc PR A 1
H11B H 0.2810 0.5021 1.0238 0.054 Uiso 0.589(4) 1 calc PR A 1
C12 C 0.2293(5) 0.3378(5) 1.0464(4) 0.0524(14) Uani 0.589(4) 1 d PDU A 1
H12A H 0.1559 0.2657 1.0064 0.063 Uiso 0.589(4) 1 calc PR A 1
C13 C 0.2096(6) 0.3751(7) 1.1667(5) 0.082(2) Uani 0.589(4) 1 d PDU A 1
H13A H 0.1108 0.3888 1.1646 0.124 Uiso 0.589(4) 1 calc PR A 1
H13B H 0.2804 0.4464 1.2058 0.124 Uiso 0.589(4) 1 calc PR A 1
H13C H 0.2251 0.3141 1.2074 0.124 Uiso 0.589(4) 1 calc PR A 1
C14 C 0.3813(5) 0.3131(5) 1.0505(5) 0.0620(16) Uani 0.589(4) 1 d PDU A 1
H14A H 0.3952 0.2897 0.9729 0.093 Uiso 0.589(4) 1 calc PR A 1
H14B H 0.3931 0.2506 1.0900 0.093 Uiso 0.589(4) 1 calc PR A 1
H14C H 0.4538 0.3829 1.0914 0.093 Uiso 0.589(4) 1 calc PR A 1
C15 C 0.0272(10) 0.0783(6) 0.5741(5) 0.096(2) Uani 0.589(4) 1 d PDU A 1
H15A H -0.0551 0.1182 0.5604 0.116 Uiso 0.589(4) 1 calc PR A 1
H15B H 0.1092 0.1222 0.5508 0.116 Uiso 0.589(4) 1 calc PR A 1
C16 C -0.0165(10) -0.0371(8) 0.4933(7) 0.122(3) Uani 0.589(4) 1 d PDU A 1
H16A H -0.0612 -0.0936 0.5334 0.147 Uiso 0.589(4) 1 calc PR A 1
C17 C -0.1297(13) -0.0325(12) 0.3944(9) 0.177(5) Uani 0.589(4) 1 d PDU A 1
H17A H -0.1484 -0.1048 0.3363 0.266 Uiso 0.589(4) 1 calc PR A 1
H17B H -0.0956 0.0327 0.3624 0.266 Uiso 0.589(4) 1 calc PR A 1
H17C H -0.2197 -0.0224 0.4193 0.266 Uiso 0.589(4) 1 calc PR A 1
C18 C 0.1126(11) -0.0771(9) 0.4597(9) 0.141(3) Uani 0.589(4) 1 d PDU A 1
H18A H 0.0830 -0.1568 0.4141 0.211 Uiso 0.589(4) 1 calc PR A 1
H18B H 0.1858 -0.0740 0.5281 0.211 Uiso 0.589(4) 1 calc PR A 1
H18C H 0.1541 -0.0268 0.4148 0.211 Uiso 0.589(4) 1 calc PR A 1
O1A O 0.3830(11) 0.5708(8) 0.7685(6) 0.0244(18) Uani 0.411(4) 1 d PU A 2
O2A O -0.0389(9) 0.2870(7) 0.7317(5) 0.0320(18) Uani 0.411(4) 1 d PU A 2
O3A O 0.2730(10) 0.0001(7) 0.7153(7) 0.057(2) Uani 0.411(4) 1 d PU A 2
O4A O 0.0819(8) -0.0963(6) 0.6941(7) 0.068(2) Uani 0.411(4) 1 d PU A 2
N1A N 0.2777(13) 0.7764(9) 0.7573(7) 0.033(2) Uani 0.411(4) 1 d PDU A 2
H1A1 H 0.2819 0.7913 0.8334 0.049 Uiso 0.411(4) 1 calc PR A 2
H1A2 H 0.2379 0.8306 0.7271 0.049 Uiso 0.411(4) 1 calc PR A 2
H1A3 H 0.3691 0.7787 0.7448 0.049 Uiso 0.411(4) 1 calc PR A 2
N2A N 0.1603(13) 0.4982(10) 0.7882(7) 0.0218(18) Uani 0.411(4) 1 d PU A 2
H2AA H 0.0694 0.5069 0.7771 0.026 Uiso 0.411(4) 1 calc PR A 2
N3A N 0.1514(15) 0.1994(12) 0.7229(8) 0.032(2) Uani 0.411(4) 1 d PU A 2
H3AA H 0.2467 0.2082 0.7415 0.039 Uiso 0.411(4) 1 calc PR A 2
C1A C 0.1886(16) 0.6625(11) 0.7039(10) 0.033(2) Uani 0.411(4) 1 d PDU A 2
H1AC H 0.0883 0.6626 0.7174 0.039 Uiso 0.411(4) 1 calc PR A 2
C2A C 0.2485(17) 0.5715(15) 0.7584(10) 0.032(2) Uani 0.411(4) 1 d PU A 2
C3A C 0.191(2) 0.3986(19) 0.8396(11) 0.029(2) Uani 0.411(4) 1 d PDU A 2
H3AB H 0.2941 0.3930 0.8389 0.035 Uiso 0.411(4) 1 calc PR A 2
C4A C 0.0938(16) 0.2886(13) 0.7597(9) 0.028(2) Uani 0.411(4) 1 d PU A 2
C5A C 0.0714(16) 0.0908(11) 0.6560(8) 0.048(2) Uani 0.411(4) 1 d PDU A 2
H5AA H -0.0331 0.0761 0.6610 0.058 Uiso 0.411(4) 1 calc PR A 2
C6A C 0.1524(19) 0.0040(14) 0.6961(10) 0.051(3) Uani 0.411(4) 1 d PU A 2
C7A C 0.1768(17) 0.6311(13) 0.5760(10) 0.045(2) Uani 0.411(4) 1 d PDU A 2
H7AA H 0.1412 0.6928 0.5428 0.054 Uiso 0.411(4) 1 calc PR A 2
H7AB H 0.2752 0.6289 0.5616 0.054 Uiso 0.411(4) 1 calc PR A 2
C8A C 0.076(2) 0.5159(13) 0.5155(16) 0.058(3) Uani 0.411(4) 1 d PDU A 2
H8AA H -0.0029 0.5021 0.5574 0.070 Uiso 0.411(4) 1 calc PR A 2
C9A C 0.151(2) 0.4125(14) 0.506(2) 0.077(4) Uani 0.411(4) 1 d PDU A 2
H9AA H 0.1925 0.4044 0.5826 0.115 Uiso 0.411(4) 1 calc PR A 2
H9AB H 0.2284 0.4244 0.4648 0.115 Uiso 0.411(4) 1 calc PR A 2
H9AC H 0.0792 0.3421 0.4653 0.115 Uiso 0.411(4) 1 calc PR A 2
C10A C 0.007(2) 0.5223(18) 0.3952(15) 0.078(4) Uani 0.411(4) 1 d PDU A 2
H10D H -0.0312 0.5933 0.3981 0.118 Uiso 0.411(4) 1 calc PR A 2
H10E H -0.0720 0.4550 0.3612 0.118 Uiso 0.411(4) 1 calc PR A 2
H10F H 0.0810 0.5226 0.3491 0.118 Uiso 0.411(4) 1 calc PR A 2
C11A C 0.1731(16) 0.4064(10) 0.9602(9) 0.041(2) Uani 0.411(4) 1 d PDU A 2
H11C H 0.2045 0.3390 0.9848 0.049 Uiso 0.411(4) 1 calc PR A 2
H11D H 0.0678 0.3978 0.9590 0.049 Uiso 0.411(4) 1 calc PR A 2
C12A C 0.2519(7) 0.5138(8) 1.0509(6) 0.068(2) Uani 0.411(4) 1 d PDU A 2
H12B H 0.2184 0.5819 1.0271 0.082 Uiso 0.411(4) 1 calc PR A 2
C13A C 0.2106(9) 0.5072(9) 1.1643(6) 0.083(3) Uani 0.411(4) 1 d PDU A 2
H13D H 0.2582 0.5786 1.2211 0.124 Uiso 0.411(4) 1 calc PR A 2
H13E H 0.2424 0.4411 1.1898 0.124 Uiso 0.411(4) 1 calc PR A 2
H13F H 0.1048 0.4975 1.1547 0.124 Uiso 0.411(4) 1 calc PR A 2
C14A C 0.4127(8) 0.5332(9) 1.0633(8) 0.085(3) Uani 0.411(4) 1 d PDU A 2
H14D H 0.4368 0.5420 0.9908 0.128 Uiso 0.411(4) 1 calc PR A 2
H14E H 0.4483 0.4669 1.0851 0.128 Uiso 0.411(4) 1 calc PR A 2
H14F H 0.4588 0.6035 1.1222 0.128 Uiso 0.411(4) 1 calc PR A 2
C15A C 0.0921(8) 0.0755(6) 0.5331(6) 0.0463(18) Uani 0.411(4) 1 d PDU A 2
H15C H 0.0470 0.1317 0.4969 0.056 Uiso 0.411(4) 1 calc PR A 2
H15D H 0.1973 0.0913 0.5336 0.056 Uiso 0.411(4) 1 calc PR A 2
C16A C 0.0242(8) -0.0447(9) 0.4659(9) 0.085(3) Uani 0.411(4) 1 d PDU A 2
H16B H 0.0422 -0.0969 0.5188 0.102 Uiso 0.411(4) 1 calc PR A 2
C17A C -0.1382(7) -0.0569(7) 0.4331(8) 0.047(2) Uani 0.411(4) 1 d PDU A 2
H17D H -0.1858 -0.1198 0.4622 0.070 Uiso 0.411(4) 1 calc PR A 2
H17E H -0.1695 -0.0744 0.3501 0.070 Uiso 0.411(4) 1 calc PR A 2
H17F H -0.1650 0.0156 0.4657 0.070 Uiso 0.411(4) 1 calc PR A 2
C18A C 0.0899(15) -0.0833(11) 0.3702(11) 0.141(3) Uani 0.411(4) 1 d PDU A 2
H18D H 0.0161 -0.1381 0.3092 0.211 Uiso 0.411(4) 1 calc PR A 2
H18E H 0.1695 -0.1211 0.3954 0.211 Uiso 0.411(4) 1 calc PR A 2
H18F H 0.1280 -0.0164 0.3420 0.211 Uiso 0.411(4) 1 calc PR A 2
N21 N 0.5765(7) 0.0819(5) 0.7552(4) 0.0323(12) Uani 0.710(5) 1 d PDU B 1
H21A H 0.5891 0.0143 0.7137 0.048 Uiso 0.710(5) 1 calc PR B 1
H21B H 0.4811 0.0762 0.7581 0.048 Uiso 0.710(5) 1 calc PR B 1
H21C H 0.6318 0.0963 0.8269 0.048 Uiso 0.710(5) 1 calc PR B 1
N22 N 0.7102(7) 0.3781(5) 0.8020(4) 0.0331(12) Uani 0.710(5) 1 d PU B 1
H22A H 0.7952 0.3660 0.7898 0.040 Uiso 0.710(5) 1 calc PR B 1
N23 N 0.6897(7) 0.6472(5) 0.7539(4) 0.0281(12) Uani 0.710(5) 1 d PU B 1
H23A H 0.6003 0.6424 0.7644 0.034 Uiso 0.710(5) 1 calc PR B 1
O21 O 0.4781(6) 0.2952(4) 0.7950(4) 0.0348(11) Uani 0.710(5) 1 d PU B 1
O22 O 0.8920(6) 0.5749(5) 0.7772(4) 0.0322(11) Uani 0.710(5) 1 d PU B 1
O23 O 0.5810(6) 0.8341(4) 0.7791(4) 0.0404(12) Uani 0.710(5) 1 d PU B 1
O24 O 0.7051(5) 0.9162(4) 0.6686(4) 0.0513(12) Uani 0.710(5) 1 d PU B 1
C21 C 0.6216(10) 0.1783(6) 0.7006(5) 0.0295(14) Uani 0.710(5) 1 d PDU B 1
H21D H 0.7274 0.1854 0.7004 0.035 Uiso 0.710(5) 1 calc PR B 1
C22 C 0.5997(7) 0.2900(6) 0.7709(4) 0.0237(13) Uani 0.710(5) 1 d PU B 1
C23 C 0.7005(10) 0.4934(7) 0.8549(5) 0.0298(14) Uani 0.710(5) 1 d PDU B 1
H23B H 0.5961 0.4987 0.8507 0.036 Uiso 0.710(5) 1 calc PR B 1
C24 C 0.7685(9) 0.5740(7) 0.7910(5) 0.0277(14) Uani 0.710(5) 1 d PU B 1
C25 C 0.7462(8) 0.7351(6) 0.6965(4) 0.0326(14) Uani 0.710(5) 1 d PDU B 1
H25A H 0.8509 0.7657 0.7352 0.039 Uiso 0.710(5) 1 calc PR B 1
C26 C 0.6683(9) 0.8367(7) 0.7137(5) 0.0367(16) Uani 0.710(5) 1 d PU B 1
C27 C 0.5355(12) 0.1523(8) 0.5780(5) 0.0446(16) Uani 0.710(5) 1 d PDU B 1
H27A H 0.4310 0.1410 0.5801 0.053 Uiso 0.710(5) 1 calc PR B 1
H27B H 0.5521 0.0772 0.5387 0.053 Uiso 0.710(5) 1 calc PR B 1
C28 C 0.5628(9) 0.2390(6) 0.5022(7) 0.0582(19) Uani 0.710(5) 1 d PDU B 1
H28A H 0.5576 0.3173 0.5450 0.070 Uiso 0.710(5) 1 calc PR B 1
C29 C 0.4478(14) 0.2083(8) 0.3886(9) 0.080(3) Uani 0.710(5) 1 d PDU B 1
H29A H 0.4732 0.2625 0.3418 0.121 Uiso 0.710(5) 1 calc PR B 1
H29B H 0.3517 0.2136 0.4043 0.121 Uiso 0.710(5) 1 calc PR B 1
H29C H 0.4457 0.1293 0.3478 0.121 Uiso 0.710(5) 1 calc PR B 1
C30 C 0.7169(12) 0.2455(8) 0.4767(9) 0.083(3) Uani 0.710(5) 1 d PDU B 1
H30A H 0.7292 0.2958 0.4238 0.124 Uiso 0.710(5) 1 calc PR B 1
H30B H 0.7284 0.1678 0.4425 0.124 Uiso 0.710(5) 1 calc PR B 1
H30C H 0.7905 0.2770 0.5476 0.124 Uiso 0.710(5) 1 calc PR B 1
C31 C 0.7837(14) 0.5278(9) 0.9777(6) 0.0496(17) Uani 0.710(5) 1 d PDU B 1
H31A H 0.7421 0.4715 1.0182 0.060 Uiso 0.710(5) 1 calc PR B 1
H31B H 0.8857 0.5200 0.9791 0.060 Uiso 0.710(5) 1 calc PR B 1
C32 C 0.7858(9) 0.6462(7) 1.0433(7) 0.0751(18) Uani 0.710(5) 1 d PDU B 1
H32A H 0.8193 0.7038 1.0000 0.090 Uiso 0.710(5) 1 calc PR B 1
C33 C 0.8904(10) 0.6695(8) 1.1554(8) 0.116(3) Uani 0.710(5) 1 d PDU B 1
H33A H 0.8955 0.7485 1.1976 0.174 Uiso 0.710(5) 1 calc PR B 1
H33B H 0.9871 0.6609 1.1430 0.174 Uiso 0.710(5) 1 calc PR B 1
H33C H 0.8573 0.6145 1.1992 0.174 Uiso 0.710(5) 1 calc PR B 1
C34 C 0.6343(8) 0.6543(7) 1.0565(6) 0.123(3) Uani 0.710(5) 1 d PDU B 1
H34A H 0.5675 0.6302 0.9817 0.185 Uiso 0.710(5) 1 calc PR B 1
H34B H 0.6322 0.7343 1.0912 0.185 Uiso 0.710(5) 1 calc PR B 1
H34C H 0.6043 0.6037 1.1053 0.185 Uiso 0.710(5) 1 calc PR B 1
C35 C 0.7422(11) 0.6846(10) 0.5707(5) 0.0430(17) Uani 0.710(5) 1 d PDU B 1
H35A H 0.8063 0.6276 0.5678 0.052 Uiso 0.710(5) 1 calc PR B 1
H35B H 0.7853 0.7481 0.5388 0.052 Uiso 0.710(5) 1 calc PR B 1
C36 C 0.5927(9) 0.6252(6) 0.4915(6) 0.0616(17) Uani 0.710(5) 1 d PDU B 1
H36A H 0.5364 0.5746 0.5310 0.074 Uiso 0.710(5) 1 calc PR B 1
C37 C 0.4956(9) 0.7048(8) 0.4437(8) 0.084(2) Uani 0.710(5) 1 d PDU B 1
H37A H 0.4689 0.7544 0.5066 0.126 Uiso 0.710(5) 1 calc PR B 1
H37B H 0.4071 0.6570 0.3913 0.126 Uiso 0.710(5) 1 calc PR B 1
H37C H 0.5495 0.7530 0.4031 0.126 Uiso 0.710(5) 1 calc PR B 1
C38 C 0.6137(6) 0.5508(5) 0.3803(5) 0.095(2) Uani 0.710(5) 1 d PDU B 1
H38A H 0.5186 0.5179 0.3287 0.142 Uiso 0.710(5) 1 calc PR B 1
H38B H 0.6615 0.4881 0.3979 0.142 Uiso 0.710(5) 1 calc PR B 1
H38C H 0.6743 0.5992 0.3440 0.142 Uiso 0.710(5) 1 calc PR B 1
N21A N 0.5611(19) 0.0805(15) 0.7144(10) 0.036(3) Uani 0.290(5) 1 d PDU B 2
H21G H 0.5760 0.0129 0.6748 0.055 Uiso 0.290(5) 1 calc PR B 2
H21E H 0.4640 0.0766 0.7091 0.055 Uiso 0.290(5) 1 calc PR B 2
H21F H 0.6069 0.0928 0.7887 0.055 Uiso 0.290(5) 1 calc PR B 2
N22A N 0.695(2) 0.3684(15) 0.7654(11) 0.029(2) Uani 0.290(5) 1 d PU B 2
H22B H 0.7788 0.3538 0.7529 0.035 Uiso 0.290(5) 1 calc PR B 2
N23A N 0.6791(18) 0.6391(14) 0.7160(10) 0.025(2) Uani 0.290(5) 1 d PU B 2
H23C H 0.5886 0.6326 0.7241 0.030 Uiso 0.290(5) 1 calc PR B 2
O21A O 0.4613(14) 0.2868(11) 0.7487(8) 0.027(2) Uani 0.290(5) 1 d PU B 2
O22A O 0.8878(15) 0.5639(12) 0.7340(8) 0.023(2) Uani 0.290(5) 1 d PU B 2
O23A O 0.5560(16) 0.8173(12) 0.7361(10) 0.040(3) Uani 0.290(5) 1 d PU B 2
O24A O 0.6659(12) 0.8977(10) 0.6208(8) 0.041(3) Uani 0.290(5) 1 d PU B 2
C21A C 0.621(3) 0.1771(18) 0.6664(15) 0.038(3) Uani 0.290(5) 1 d PDU B 2
H21Z H 0.7269 0.1848 0.6679 0.045 Uiso 0.290(5) 1 calc PR B 2
C22A C 0.584(2) 0.2804(16) 0.7336(12) 0.028(2) Uani 0.290(5) 1 d PU B 2
C23A C 0.695(3) 0.495(2) 0.8227(14) 0.028(2) Uani 0.290(5) 1 d PDU B 2
H23D H 0.5928 0.5049 0.8228 0.034 Uiso 0.290(5) 1 calc PR B 2
C24A C 0.759(2) 0.570(2) 0.7583(13) 0.026(2) Uani 0.290(5) 1 d PU B 2
C25A C 0.733(2) 0.724(2) 0.6582(16) 0.038(2) Uani 0.290(5) 1 d PDU B 2
H25B H 0.8344 0.7591 0.7024 0.046 Uiso 0.290(5) 1 calc PR B 2
C26A C 0.649(2) 0.822(2) 0.6730(15) 0.040(3) Uani 0.290(5) 1 d PDU B 2
C27A C 0.526(3) 0.150(2) 0.5465(18) 0.051(3) Uani 0.290(5) 1 d PDU B 2
H27D H 0.4206 0.1288 0.5449 0.061 Uiso 0.290(5) 1 calc PR B 2
H27C H 0.5546 0.0895 0.4930 0.061 Uiso 0.290(5) 1 calc PR B 2
C28A C 0.570(2) 0.2714(15) 0.527(2) 0.054(3) Uani 0.290(5) 1 d PDU B 2
H28B H 0.5531 0.3336 0.5871 0.065 Uiso 0.290(5) 1 calc PR B 2
C29A C 0.460(3) 0.2486(19) 0.414(2) 0.067(5) Uani 0.290(5) 1 d PDU B 2
H29D H 0.4736 0.3165 0.3807 0.100 Uiso 0.290(5) 1 calc PR B 2
H29E H 0.3610 0.2336 0.4266 0.100 Uiso 0.290(5) 1 calc PR B 2
H29F H 0.4748 0.1813 0.3612 0.100 Uiso 0.290(5) 1 calc PR B 2
C30A C 0.729(2) 0.2897(15) 0.5134(16) 0.049(4) Uani 0.290(5) 1 d PDU B 2
H30D H 0.7950 0.3076 0.5883 0.074 Uiso 0.290(5) 1 calc PR B 2
H30E H 0.7478 0.3541 0.4764 0.074 Uiso 0.290(5) 1 calc PR B 2
H30F H 0.7450 0.2191 0.4665 0.074 Uiso 0.290(5) 1 calc PR B 2
C31A C 0.784(4) 0.510(2) 0.9519(15) 0.045(3) Uani 0.290(5) 1 d PDU B 2
H31C H 0.7353 0.4506 0.9860 0.054 Uiso 0.290(5) 1 calc PR B 2
H31D H 0.8837 0.4975 0.9512 0.054 Uiso 0.290(5) 1 calc PR B 2
C32A C 0.792(2) 0.6366(16) 1.0285(17) 0.070(3) Uani 0.290(5) 1 d PDU B 2
H32B H 0.6923 0.6536 1.0087 0.084 Uiso 0.290(5) 1 calc PR B 2
C33A C 0.9028(12) 0.7450(10) 1.0112(10) 0.062(3) Uani 0.290(5) 1 d PDU B 2
H33D H 0.8751 0.7544 0.9332 0.093 Uiso 0.290(5) 1 calc PR B 2
H33E H 1.0021 0.7308 1.0251 0.093 Uiso 0.290(5) 1 calc PR B 2
H33F H 0.8985 0.8155 1.0648 0.093 Uiso 0.290(5) 1 calc PR B 2
C34A C 0.818(3) 0.630(2) 1.1607(17) 0.101(5) Uani 0.290(5) 1 d PDU B 2
H34D H 0.7482 0.5650 1.1692 0.152 Uiso 0.290(5) 1 calc PR B 2
H34E H 0.8041 0.7023 1.2065 0.152 Uiso 0.290(5) 1 calc PR B 2
H34F H 0.9173 0.6196 1.1865 0.152 Uiso 0.290(5) 1 calc PR B 2
C35A C 0.747(3) 0.682(3) 0.5413(16) 0.052(3) Uani 0.290(5) 1 d PDU B 2
H35Z H 0.7960 0.6159 0.5359 0.062 Uiso 0.290(5) 1 calc PR B 2
H35C H 0.8037 0.7446 0.5155 0.062 Uiso 0.290(5) 1 calc PR B 2
C36A C 0.598(2) 0.6478(14) 0.472(2) 0.066(3) Uani 0.290(5) 1 d PDU B 2
H36B H 0.6094 0.6373 0.3918 0.080 Uiso 0.290(5) 1 calc PR B 2
C37A C 0.518(3) 0.743(2) 0.488(2) 0.092(5) Uani 0.290(5) 1 d PDU B 2
H37D H 0.4149 0.7133 0.4524 0.139 Uiso 0.290(5) 1 calc PR B 2
H37E H 0.5580 0.8038 0.4535 0.139 Uiso 0.290(5) 1 calc PR B 2
H37F H 0.5287 0.7740 0.5698 0.139 Uiso 0.290(5) 1 calc PR B 2
C38A C 0.5512(17) 0.5304(15) 0.4862(16) 0.106(4) Uani 0.290(5) 1 d PDU B 2
H38D H 0.6176 0.5174 0.5512 0.160 Uiso 0.290(5) 1 calc PR B 2
H38E H 0.5526 0.4743 0.4172 0.160 Uiso 0.290(5) 1 calc PR B 2
H38F H 0.4522 0.5210 0.4995 0.160 Uiso 0.290(5) 1 calc PR B 2
N1P N 0.3599(5) 0.8375(4) 0.0210(4) 0.1151(13) Uani 1 1 d DU . .
C5P C 0.2985(7) 0.8112(5) 0.0987(6) 0.149(2) Uani 1 1 d DU . .
H5PA H 0.2034 0.7643 0.0771 0.179 Uiso 1 1 calc R . .
C4P C 0.3610(10) 0.8462(7) 0.2087(7) 0.188(3) Uani 1 1 d DU . .
H4PA H 0.3071 0.8281 0.2630 0.225 Uiso 1 1 calc R . .
C3P C 0.5071(11) 0.9101(6) 0.2473(6) 0.190(3) Uani 1 1 d DU . .
H3PA H 0.5544 0.9326 0.3255 0.227 Uiso 1 1 calc R . .
C2P C 0.5729(10) 0.9363(6) 0.1654(7) 0.228(3) Uani 1 1 d DU . .
H2PA H 0.6698 0.9798 0.1849 0.274 Uiso 1 1 calc R . .
C1P C 0.5004(8) 0.9004(5) 0.0528(5) 0.173(3) Uani 1 1 d DU . .
H1PB H 0.5486 0.9196 -0.0042 0.207 Uiso 1 1 calc R . .
N11P N 0.6675(15) 0.1754(10) -0.0248(10) 0.131(3) Uani 0.326(5) 1 d PDU C 1
C11P C 0.5585(14) 0.2101(11) 0.0239(11) 0.128(4) Uani 0.326(5) 1 d PDU C 1
H11F H 0.4630 0.1954 -0.0220 0.153 Uiso 0.326(5) 1 calc PR C 1
C12P C 0.5820(17) 0.2661(12) 0.1379(12) 0.151(4) Uani 0.326(5) 1 d PDU C 1
H12C H 0.5039 0.2891 0.1685 0.181 Uiso 0.326(5) 1 calc PR C 1
C13P C 0.7162(19) 0.2872(12) 0.2041(12) 0.152(4) Uani 0.326(5) 1 d PDU C 1
H13G H 0.7328 0.3255 0.2819 0.182 Uiso 0.326(5) 1 calc PR C 1
C14P C 0.8268(16) 0.2549(14) 0.1616(11) 0.161(4) Uani 0.326(5) 1 d PDU C 1
H14G H 0.9218 0.2673 0.2078 0.194 Uiso 0.326(5) 1 calc PR C 1
C15P C 0.7947(16) 0.2010(13) 0.0437(13) 0.139(3) Uani 0.326(5) 1 d PDU C 1
H15E H 0.8740 0.1819 0.0121 0.167 Uiso 0.326(5) 1 calc PR C 1
N21P N 0.7841(8) 0.1194(6) -0.0401(5) 0.126(2) Uani 0.674(5) 1 d PDU C 2
C21P C 0.8887(8) 0.0566(6) -0.0638(6) 0.147(3) Uani 0.674(5) 1 d PDU C 2
H21H H 0.8730 0.0126 -0.1396 0.176 Uiso 0.674(5) 1 calc PR C 2
C22P C 1.0081(10) 0.0510(8) 0.0073(8) 0.202(4) Uani 0.674(5) 1 d PDU C 2
H22C H 1.0717 0.0053 -0.0212 0.242 Uiso 0.674(5) 1 calc PR C 2
C23P C 1.0451(15) 0.1074(10) 0.1193(9) 0.237(4) Uani 0.674(5) 1 d PDU C 2
H23P H 1.1294 0.1020 0.1712 0.284 Uiso 0.674(5) 1 calc PR C 2
C24P C 0.9419(13) 0.1758(10) 0.1496(7) 0.216(4) Uani 0.674(5) 1 d PDU C 2
H24A H 0.9568 0.2187 0.2257 0.259 Uiso 0.674(5) 1 calc PR C 2
C25P C 0.8203(12) 0.1805(8) 0.0697(8) 0.182(3) Uani 0.674(5) 1 d PDU C 2
H25P H 0.7582 0.2300 0.0938 0.218 Uiso 0.674(5) 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N2 C3 121.4(9) . . ?
C4 N3 C5 124.3(7) . . ?
C2 C1 N1 109.0(7) . . ?
C2 C1 C7 114.3(8) . . ?
N1 C1 C7 108.5(6) . . ?
O1 C2 N2 122.4(9) . . ?
O1 C2 C1 121.4(9) . . ?
N2 C2 C1 115.9(9) . . ?
N2 C3 C4 108.8(8) . . ?
N2 C3 C11 106.8(9) . . ?
C4 C3 C11 111.4(8) . . ?
O2 C4 N3 121.2(8) . . ?
O2 C4 C3 121.2(9) . . ?
N3 C4 C3 117.1(9) . . ?
N3 C5 C15 112.0(6) . . ?
N3 C5 C6 109.9(6) . . ?
C15 C5 C6 114.8(6) . . ?
O4 C6 O3 128.9(7) . . ?
O4 C6 C5 115.3(7) . . ?
O3 C6 C5 113.9(7) . . ?
C8 C7 C1 115.9(7) . . ?
C10 C8 C7 110.6(7) . . ?
C10 C8 C9 108.7(10) . . ?
C7 C8 C9 111.4(7) . . ?
C3 C11 C12 118.1(8) . . ?
C11 C12 C13 109.3(5) . . ?
C11 C12 C14 111.0(5) . . ?
C13 C12 C14 109.0(4) . . ?
C16 C15 C5 122.7(7) . . ?
C17 C16 C18 113.0(8) . . ?
C17 C16 C15 109.5(6) . . ?
C18 C16 C15 111.0(7) . . ?
C2A N2A C3A 128.6(13) . . ?
C4A N3A C5A 125.0(12) . . ?
N1A C1A C7A 112.5(9) . . ?
N1A C1A C2A 110.2(9) . . ?
C7A C1A C2A 110.0(11) . . ?
O1A C2A N2A 123.5(15) . . ?
O1A C2A C1A 118.1(13) . . ?
N2A C2A C1A 118.4(13) . . ?
N2A C3A C11A 116.5(14) . . ?
N2A C3A C4A 107.0(11) . . ?
C11A C3A C4A 111.0(12) . . ?
O2A C4A N3A 122.2(10) . . ?
O2A C4A C3A 117.7(14) . . ?
N3A C4A C3A 120.1(13) . . ?
N3A C5A C6A 104.9(10) . . ?
N3A C5A C15A 110.4(9) . . ?
C6A C5A C15A 100.9(9) . . ?
O3A C6A O4A 106.6(14) . . ?
O3A C6A C5A 133.0(14) . . ?
O4A C6A C5A 119.4(12) . . ?
C8A C7A C1A 114.3(11) . . ?
C7A C8A C9A 114.6(11) . . ?
C7A C8A C10A 109.1(11) . . ?
C9A C8A C10A 107.8(15) . . ?
C3A C11A C12A 119.0(11) . . ?
C14A C12A C11A 112.3(9) . . ?
C14A C12A C13A 111.0(7) . . ?
C11A C12A C13A 110.2(9) . . ?
C16A C15A C5A 110.7(8) . . ?
C18A C16A C15A 113.9(7) . . ?
C18A C16A C17A 113.7(8) . . ?
C15A C16A C17A 109.7(6) . . ?
C22 N22 C23 123.8(6) . . ?
C24 N23 C25 122.7(6) . . ?
N21 C21 C22 108.7(5) . . ?
N21 C21 C27 110.1(5) . . ?
C22 C21 C27 111.9(6) . . ?
O21 C22 N22 123.0(6) . . ?
O21 C22 C21 119.6(6) . . ?
N22 C22 C21 117.4(6) . . ?
N22 C23 C24 107.3(6) . . ?
N22 C23 C31 111.1(6) . . ?
C24 C23 C31 108.4(7) . . ?
O22 C24 N23 121.8(7) . . ?
O22 C24 C23 121.1(7) . . ?
N23 C24 C23 117.1(7) . . ?
N23 C25 C26 110.1(5) . . ?
N23 C25 C35 112.6(6) . . ?
C26 C25 C35 113.1(6) . . ?
O24 C26 O23 126.7(7) . . ?
O24 C26 C25 116.5(6) . . ?
O23 C26 C25 116.6(6) . . ?
C21 C27 C28 120.3(7) . . ?
C27 C28 C29 112.6(7) . . ?
C27 C28 C30 110.7(8) . . ?
C29 C28 C30 109.3(8) . . ?
C32 C31 C23 117.4(8) . . ?
C31 C32 C33 109.0(7) . . ?
C31 C32 C34 108.8(7) . . ?
C33 C32 C34 112.1(7) . . ?
C25 C35 C36 117.9(7) . . ?
C38 C36 C35 110.2(6) . . ?
C38 C36 C37 101.1(6) . . ?
C35 C36 C37 117.3(7) . . ?
C22A N22A C23A 127.5(17) . . ?
C24A N23A C25A 123.6(16) . . ?
C22A C21A N21A 104.4(16) . . ?
C22A C21A C27A 108.1(19) . . ?
N21A C21A C27A 103.3(15) . . ?
O21A C22A N22A 123.6(17) . . ?
O21A C22A C21A 124.1(17) . . ?
N22A C22A C21A 111.9(17) . . ?
C24A C23A N22A 108.1(15) . . ?
C24A C23A C31A 116.0(19) . . ?
N22A C23A C31A 103.3(15) . . ?
O22A C24A N23A 120.3(17) . . ?
O22A C24A C23A 121.8(19) . . ?
N23A C24A C23A 117.6(19) . . ?
N23A C25A C35A 117.3(19) . . ?
N23A C25A C26A 108.7(16) . . ?
C35A C25A C26A 114.1(19) . . ?
O24A C26A O23A 122(2) . . ?
O24A C26A C25A 120.2(18) . . ?
O23A C26A C25A 118.0(18) . . ?
C21A C27A C28A 94.8(19) . . ?
C27A C28A C29A 94.7(17) . . ?
C27A C28A C30A 109(2) . . ?
C29A C28A C30A 112.7(18) . . ?
C32A C31A C23A 111(2) . . ?
C31A C32A C34A 108.8(15) . . ?
C31A C32A C33A 118.5(18) . . ?
C34A C32A C33A 111.0(15) . . ?
C25A C35A C36A 106(2) . . ?
C38A C36A C35A 103.0(18) . . ?
C38A C36A C37A 126(2) . . ?
C35A C36A C37A 111(2) . . ?
C5P N1P C1P 118.0(6) . . ?
N1P C5P C4P 123.1(7) . . ?
C5P C4P C3P 121.6(7) . . ?
C2P C3P C4P 115.3(7) . . ?
C3P C2P C1P 120.3(8) . . ?
N1P C1P C2P 121.6(6) . . ?
C15P N11P C11P 114.4(12) . . ?
N11P C11P C12P 122.8(10) . . ?
C13P C12P C11P 119.4(10) . . ?
C14P C13P C12P 120.6(12) . . ?
C13P C14P C15P 116.6(10) . . ?
N11P C15P C14P 126.1(11) . . ?
C25P N21P C21P 110.8(8) . . ?
C22P C21P N21P 127.3(6) . . ?
C21P C22P C23P 123.6(9) . . ?
C22P C23P C24P 112.1(10) . . ?
C25P C24P C23P 121.3(7) . . ?
N21P C25P C24P 124.8(7) . . ?
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 1.242(14) . ?
O2 C4 1.279(13) . ?
O3 C6 1.292(10) . ?
O4 C6 1.214(10) . ?
N1 C1 1.484(9) . ?
N2 C2 1.355(12) . ?
N2 C3 1.434(17) . ?
N3 C4 1.341(13) . ?
N3 C5 1.479(10) . ?
C1 C2 1.462(15) . ?
C1 C7 1.534(6) . ?
C3 C4 1.494(14) . ?
C3 C11 1.496(6) . ?
C5 C15 1.518(6) . ?
C5 C6 1.522(10) . ?
C7 C8 1.528(6) . ?
C8 C10 1.520(7) . ?
C8 C9 1.529(6) . ?
C11 C12 1.512(7) . ?
C12 C13 1.514(6) . ?
C12 C14 1.521(5) . ?
C15 C16 1.489(7) . ?
C16 C17 1.488(7) . ?
C16 C18 1.489(7) . ?
O1A C2A 1.27(2) . ?
O2A C4A 1.246(17) . ?
O3A C6A 1.142(17) . ?
O4A C6A 1.277(18) . ?
N1A C1A 1.451(11) . ?
N2A C2A 1.273(18) . ?
N2A C3A 1.50(2) . ?
N3A C4A 1.32(2) . ?
N3A C5A 1.415(16) . ?
C1A C7A 1.522(7) . ?
C1A C2A 1.52(2) . ?
C3A C11A 1.508(7) . ?
C3A C4A 1.531(19) . ?
C5A C6A 1.499(19) . ?
C5A C15A 1.538(8) . ?
C7A C8A 1.520(7) . ?
C8A C9A 1.525(7) . ?
C8A C10A 1.526(7) . ?
C11A C12A 1.518(7) . ?
C12A C14A 1.490(7) . ?
C12A C13A 1.529(7) . ?
C15A C16A 1.495(7) . ?
C16A C18A 1.463(7) . ?
C16A C17A 1.503(7) . ?
N21 C21 1.492(6) . ?
N22 C22 1.312(8) . ?
N22 C23 1.439(10) . ?
N23 C24 1.339(10) . ?
N23 C25 1.467(9) . ?
O21 C22 1.257(8) . ?
O22 C24 1.220(10) . ?
O23 C26 1.259(10) . ?
O24 C26 1.231(9) . ?
C21 C22 1.518(10) . ?
C21 C27 1.526(6) . ?
C23 C24 1.502(11) . ?
C23 C31 1.515(6) . ?
C25 C26 1.530(10) . ?
C25 C35 1.538(6) . ?
C27 C28 1.549(7) . ?
C28 C29 1.550(7) . ?
C28 C30 1.551(8) . ?
C31 C32 1.490(6) . ?
C32 C33 1.494(7) . ?
C32 C34 1.499(7) . ?
C35 C36 1.546(6) . ?
C36 C38 1.546(7) . ?
C36 C37 1.557(7) . ?
N21A C21A 1.482(14) . ?
N22A C22A 1.31(2) . ?
N22A C23A 1.55(3) . ?
N23A C24A 1.33(3) . ?
N23A C25A 1.43(2) . ?
O21A C22A 1.23(2) . ?
O22A C24A 1.33(3) . ?
O23A C26A 1.28(3) . ?
O24A C26A 1.22(2) . ?
C21A C22A 1.48(3) . ?
C21A C27A 1.526(16) . ?
C23A C24A 1.44(3) . ?
C23A C31A 1.620(13) . ?
C25A C35A 1.464(15) . ?
C25A C26A 1.52(3) . ?
C27A C28A 1.533(16) . ?
C28A C29A 1.535(16) . ?
C28A C30A 1.538(15) . ?
C31A C32A 1.610(13) . ?
C32A C34A 1.617(13) . ?
C32A C33A 1.617(13) . ?
C35A C36A 1.465(15) . ?
C36A C38A 1.464(14) . ?
C36A C37A 1.471(15) . ?
N1P C5P 1.271(6) . ?
N1P C1P 1.376(7) . ?
C5P C4P 1.329(8) . ?
C4P C3P 1.426(9) . ?
C3P C2P 1.340(9) . ?
C2P C1P 1.380(8) . ?
N11P C15P 1.298(12) . ?
N11P C11P 1.372(12) . ?
C11P C12P 1.392(13) . ?
C12P C13P 1.342(12) . ?
C13P C14P 1.338(12) . ?
C14P C15P 1.424(13) . ?
N21P C25P 1.359(9) . ?
N21P C21P 1.383(8) . ?
C21P C22P 1.323(9) . ?
C22P C23P 1.366(10) . ?
C23P C24P 1.436(12) . ?
C24P C25P 1.392(11) . ?
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 H1B O23 0.91 1.84 2.729(10) 164.6 .
N1A H1A3 O23A 0.91 1.80 2.691(19) 166.9 .
N3 H3A O21 0.88 2.12 2.964(10) 161.4 .
N3A H3AA O21A 0.88 2.09 2.912(19) 154.9 .
N21 H21B O3 0.91 1.85 2.742(8) 167.5 .
N23 H23A O1 0.88 2.15 3.002(10) 161.7 .
N21A H21E O3A 0.91 1.93 2.77(2) 152.6 .
N23A H23C O1A 0.88 2.19 3.03(2) 161.3 .
N1 H1A O4 0.91 2.17 2.919(10) 138.6 1_565
N1 H1A O3 0.91 2.26 3.064(10) 147.0 1_565
N1A H1A2 O4A 0.91 1.87 2.699(14) 150.8 1_565
N1A H1A2 O3A 0.91 2.05 2.843(14) 144.7 1_565
N1 H1C N1P 0.91 1.74 2.609(8) 159.6 1_556
N1A H1A1 N1P 0.91 2.22 3.102(10) 163.6 1_556
N21 H21C N11P 0.91 1.83 2.643(13) 147.8 1_556
N21A H21F N21P 0.91 2.38 3.262(15) 163.8 1_556
N2 H2A O22 0.88 2.03 2.880(10) 162.8 1_455
N2A H2AA O22A 0.88 1.98 2.839(19) 163.4 1_455
N21 H21A O24 0.91 1.82 2.654(8) 151.3 1_545
N21 H21A O23 0.91 2.45 3.057(8) 124.5 1_545
N21A H21G O24A 0.91 1.82 2.70(2) 161.4 1_545
N21A H21G O23A 0.91 2.60 3.22(2) 126.7 1_545
N22 H22A O2 0.88 1.98 2.828(9) 161.2 1_655
N22A H22B O2A 0.88 2.07 2.93(2) 168.0 1_655
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 130.7(8) . . . . ?
N2 C3 C4 N3 135.7(9) . . . . ?
N3 C5 C6 O3 -28.8(8) . . . . ?
N3 C5 C6 O4 136.7(7) . . . . ?
C2 N2 C3 C4 -129.4(8) . . . . ?
C4 N3 C5 C6 -143.9(7) . . . . ?
C1 C2 N2 C3 174.8(6) . . . . ?
C3 C4 N3 C5 174.1(7) . . . . ?
N1A C1A C2A N2A 131.9(13) . . . . ?
N2A C3A C4A N3A 128.0(14) . . . . ?
N3A C5A C6A O3A -45.3(18) . . . . ?
N3A C5A C6A O4A 148.0(12) . . . . ?
C2A N2A C3A C4A -121.5(13) . . . . ?
C4A N3A C5A C6A -144.6(12) . . . . ?
C1A C2A N2A C3A 177.9(10) . . . . ?
C3A C4A N3A C5A 175.1(12) . . . . ?
N21 C21 C22 N22 128.3(6) . . . . ?
N22 C23 C24 N23 128.0(6) . . . . ?
N23 C25 C26 O23 5.6(7) . . . . ?
N23 C25 C26 O24 -179.4(5) . . . . ?
C22 N22 C23 C24 -130.1(6) . . . . ?
C24 N23 C25 C26 -153.7(5) . . . . ?
C21 C22 N22 C23 171.1(5) . . . . ?
C23 C24 N23 C25 176.2(5) . . . . ?
N21A C21A C22A N22A 134.9(16) . . . . ?
N22A C23A C24A N23A 122.5(17) . . . . ?
N23A C25A C26A O23A 3.9(19) . . . . ?
N23A C25A C26A O24A -172.2(15) . . . . ?
C22A N22A C23A C24A -127.8(19) . . . . ?
C24A N23A C25A C26A -152.7(14) . . . . ?
C21A C22A N22A C23A 171.3(14) . . . . ?
C23A C24A N23A C25A 174.8(15) . . . . ?
