#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203042.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_7203042
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 H42.24 N4 O4.12'
_chemical_formula_weight         452.87
_chemical_name_common
;L-leucyl-L-leucyl-L-leucine - 2-methylpyridine clathrate
(1:1:0.12)
;
_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                102.810(3)
_cell_angle_beta                 105.373(2)
_cell_angle_gamma                97.475(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5544(5)
_cell_length_b                   12.1536(7)
_cell_length_c                   12.3690(7)
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      2.26
_cell_volume                     1322.91(13)
_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 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30188
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             495
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.065
_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     595
_refine_ls_number_reflns         30188
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0534
_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)+(0.0691P)²+0.9481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                9301
_reflns_number_total             10356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708695d.txt
_cod_data_source_block           compound_2
_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               7203042
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 1.10074(14) 1.21479(10) 0.24628(12) 0.0293(3) Uani 1 1 d . . .
O2 O 0.69316(13) 0.95087(9) 0.24691(10) 0.0214(3) Uani 1 1 d . . .
O3 O 1.02126(15) 0.68914(12) 0.25540(14) 0.0446(4) Uani 1 1 d . . .
O4 O 0.80507(13) 0.57213(10) 0.21571(11) 0.0249(3) Uani 1 1 d . . .
N1 N 0.98710(15) 1.42810(11) 0.26535(12) 0.0190(3) Uani 1 1 d . . .
H1A H 0.9926 1.4362 0.3414 0.028 Uiso 1 1 calc R . .
H1B H 0.9413 1.4826 0.2394 0.028 Uiso 1 1 calc R . .
H1C H 1.0801 1.4369 0.2585 0.028 Uiso 1 1 calc R . .
N2 N 0.89070(15) 1.15979(11) 0.29040(12) 0.0183(3) Uani 1 1 d . . .
H2A H 0.8024 1.1743 0.2888 0.022 Uiso 1 1 calc R . .
N3 N 0.88781(15) 0.86776(10) 0.23265(11) 0.0164(3) Uani 1 1 d . . .
H3A H 0.9848 0.8798 0.2482 0.020 Uiso 1 1 calc R . .
C1 C 0.90106(18) 1.31156(13) 0.19477(14) 0.0171(4) Uani 1 1 d . . .
H1D H 0.7983 1.3042 0.2012 0.021 Uiso 1 1 calc R . .
C2 C 0.97359(18) 1.22328(13) 0.24596(15) 0.0177(4) Uani 1 1 d . . .
C3 C 0.93643(18) 1.06821(13) 0.34126(14) 0.0169(4) Uani 1 1 d . . .
H3B H 1.0397 1.0623 0.3409 0.020 Uiso 1 1 calc R . .
C4 C 0.82854(19) 0.95549(13) 0.26784(13) 0.0151(3) Uani 1 1 d . . .
C5 C 0.80350(19) 0.75189(13) 0.16951(15) 0.0195(4) Uani 1 1 d . . .
H5A H 0.7019 0.7432 0.1784 0.023 Uiso 1 1 calc R . .
C6 C 0.88345(19) 0.66481(14) 0.21813(15) 0.0207(4) Uani 1 1 d . . .
C7 C 0.8920(2) 1.29847(16) 0.06858(16) 0.0292(4) Uani 1 1 d . . .
H7A H 0.9921 1.2951 0.0611 0.035 Uiso 1 1 calc R . .
H7B H 0.8650 1.3687 0.0479 0.035 Uiso 1 1 calc R . .
C8 C 0.7835(3) 1.1943(2) -0.0204(2) 0.0494(6) Uani 1 1 d . . .
H8A H 0.6872 1.1887 -0.0024 0.059 Uiso 1 1 calc R . .
C9 C 0.7568(4) 1.2147(3) -0.1425(2) 0.0877(12) Uani 1 1 d . . .
H9A H 0.6872 1.1482 -0.2006 0.132 Uiso 1 1 calc R . .
H9B H 0.8509 1.2246 -0.1602 0.132 Uiso 1 1 calc R . .
H9C H 0.7152 1.2841 -0.1441 0.132 Uiso 1 1 calc R . .
C10 C 0.8337(3) 1.0815(2) -0.0205(2) 0.0579(7) Uani 1 1 d . . .
H10A H 0.8489 1.0682 0.0567 0.087 Uiso 1 1 calc R . .
H10B H 0.9269 1.0844 -0.0399 0.087 Uiso 1 1 calc R . .
H10C H 0.7579 1.0186 -0.0785 0.087 Uiso 1 1 calc R . .
C11 C 0.9282(2) 1.09373(14) 0.46622(15) 0.0232(4) Uani 1 1 d . . .
H11A H 1.0037 1.1638 0.5129 0.028 Uiso 1 1 calc R . .
H11B H 0.8300 1.1125 0.4648 0.028 Uiso 1 1 calc R . .
C12 C 0.9502(2) 1.00042(16) 0.53003(15) 0.0258(4) Uani 1 1 d . . .
H12B H 0.8731 0.9299 0.4839 0.031 Uiso 1 1 calc R . .
C13 C 0.9258(3) 1.04109(19) 0.64876(17) 0.0393(5) Uani 1 1 d . . .
H13B H 0.8280 1.0614 0.6379 0.059 Uiso 1 1 calc R . .
H13C H 1.0025 1.1087 0.6966 0.059 Uiso 1 1 calc R . .
H13D H 0.9313 0.9792 0.6878 0.059 Uiso 1 1 calc R . .
C14 C 1.1014(2) 0.96846(19) 0.54471(18) 0.0380(5) Uani 1 1 d . . .
H14B H 1.1157 0.9432 0.4681 0.057 Uiso 1 1 calc R . .
H14C H 1.1074 0.9059 0.5829 0.057 Uiso 1 1 calc R . .
H14D H 1.1787 1.0357 0.5926 0.057 Uiso 1 1 calc R . .
C15 C 0.7924(2) 0.73101(17) 0.03773(17) 0.0356(5) Uani 1 1 d . . .
H15A H 0.7435 0.7899 0.0079 0.043 Uiso 1 1 calc R . .
H15B H 0.8940 0.7427 0.0312 0.043 Uiso 1 1 calc R . .
C16 C 0.7082(3) 0.61246(19) -0.03981(17) 0.0433(6) Uani 1 1 d . . .
H16D H 0.7349 0.5552 0.0051 0.052 Uiso 1 1 calc R . .
C17 C 0.5442(3) 0.6050(3) -0.0665(3) 0.0810(10) Uani 1 1 d . . .
H17A H 0.4922 0.5282 -0.1163 0.121 Uiso 1 1 calc R . .
H17B H 0.5149 0.6632 -0.1069 0.121 Uiso 1 1 calc R . .
H17C H 0.5182 0.6189 0.0062 0.121 Uiso 1 1 calc R . .
C18 C 0.7535(5) 0.5810(3) -0.1475(3) 0.1104(14) Uani 1 1 d . . .
H18A H 0.6969 0.5047 -0.1954 0.166 Uiso 1 1 calc R . .
H18B H 0.8595 0.5798 -0.1261 0.166 Uiso 1 1 calc R . .
H18C H 0.7337 0.6380 -0.1917 0.166 Uiso 1 1 calc R . .
O21 O 0.21612(13) -0.04585(10) 0.29624(11) 0.0257(3) Uani 1 1 d . . .
O22 O 0.62718(13) 0.24536(10) 0.29631(11) 0.0266(3) Uani 1 1 d . . .
O23 O 0.27402(14) 0.47324(11) 0.25284(12) 0.0300(3) Uani 1 1 d . . .
O24 O 0.38669(15) 0.55533(10) 0.14508(11) 0.0271(3) Uani 1 1 d . . .
N21 N 0.31311(16) -0.25579(11) 0.25339(12) 0.0201(3) Uani 1 1 d . . .
H21A H 0.3752 -0.2397 0.3272 0.030 Uiso 1 1 calc R . .
H21B H 0.3222 -0.3244 0.2109 0.030 Uiso 1 1 calc R . .
H21C H 0.2180 -0.2599 0.2552 0.030 Uiso 1 1 calc R . .
N22 N 0.44200(16) 0.04022(11) 0.29750(13) 0.0206(3) Uani 1 1 d . . .
H22B H 0.5252 0.0300 0.2826 0.025 Uiso 1 1 calc R . .
N23 N 0.40694(15) 0.29731(11) 0.23956(12) 0.0170(3) Uani 1 1 d . B .
H23B H 0.3125 0.2832 0.2349 0.020 Uiso 1 1 calc R . .
C21 C 0.35201(18) -0.16355(13) 0.19929(14) 0.0165(4) Uani 1 1 d . . .
H21D H 0.4568 -0.1576 0.1978 0.020 Uiso 1 1 calc R . .
C22 C 0.33258(19) -0.05040(14) 0.27048(15) 0.0194(4) Uani 1 1 d . . .
C23 C 0.42735(19) 0.15667(14) 0.35150(15) 0.0200(4) Uani 1 1 d . . .
H23C H 0.3199 0.1590 0.3373 0.024 Uiso 1 1 calc R . .
C24 C 0.49440(19) 0.23733(13) 0.29166(14) 0.0175(4) Uani 1 1 d . . .
C25 C 0.45920(18) 0.38636(14) 0.18903(14) 0.0178(4) Uani 1 1 d . . .
H25A H 0.5619 0.4248 0.2400 0.021 Uiso 1 1 calc R A 1
C26 C 0.36274(19) 0.47863(14) 0.19530(15) 0.0198(4) Uani 1 1 d . B .
C27 C 0.2468(2) -0.19266(15) 0.07559(16) 0.0257(4) Uani 1 1 d . . .
H27A H 0.1439 -0.2061 0.0791 0.031 Uiso 1 1 calc R . .
H27B H 0.2623 -0.2659 0.0307 0.031 Uiso 1 1 calc R . .
C28 C 0.2624(2) -0.10210(17) 0.00877(17) 0.0317(5) Uani 1 1 d . . .
H28A H 0.2564 -0.0266 0.0579 0.038 Uiso 1 1 calc R . .
C29 C 0.1340(3) -0.1336(2) -0.10385(18) 0.0451(6) Uani 1 1 d . . .
H29A H 0.1441 -0.0752 -0.1462 0.068 Uiso 1 1 calc R . .
H29B H 0.0401 -0.1367 -0.0855 0.068 Uiso 1 1 calc R . .
H29C H 0.1353 -0.2089 -0.1522 0.068 Uiso 1 1 calc R . .
C30 C 0.4092(3) -0.0878(2) -0.0170(2) 0.0458(6) Uani 1 1 d . . .
H30A H 0.4141 -0.0288 -0.0593 0.069 Uiso 1 1 calc R . .
H30B H 0.4178 -0.1611 -0.0646 0.069 Uiso 1 1 calc R . .
H30C H 0.4905 -0.0641 0.0563 0.069 Uiso 1 1 calc R . .
C31 C 0.5064(2) 0.19105(15) 0.48464(16) 0.0247(4) Uani 1 1 d . . .
H31A H 0.4752 0.1266 0.5155 0.030 Uiso 1 1 calc R . .
H31B H 0.6143 0.1989 0.4969 0.030 Uiso 1 1 calc R . .
C32 C 0.4804(2) 0.30198(16) 0.55776(19) 0.0375(5) Uani 1 1 d . . .
H32A H 0.5345 0.3077 0.6406 0.045 Uiso 1 1 calc R . .
C33 C 0.3167(3) 0.2920(2) 0.5501(2) 0.0510(6) Uani 1 1 d . . .
H33A H 0.3023 0.3638 0.5966 0.077 Uiso 1 1 calc R . .
H33B H 0.2856 0.2278 0.5800 0.077 Uiso 1 1 calc R . .
H33C H 0.2572 0.2782 0.4688 0.077 Uiso 1 1 calc R . .
C34 C 0.5342(3) 0.41271(18) 0.5364(2) 0.0484(6) Uani 1 1 d . . .
H34A H 0.6394 0.4201 0.5417 0.073 Uiso 1 1 calc R . .
H34B H 0.5216 0.4766 0.5947 0.073 Uiso 1 1 calc R . .
H34C H 0.4773 0.4147 0.4585 0.073 Uiso 1 1 calc R . .
C35 C 0.4693(2) 0.33915(15) 0.06696(16) 0.0251(4) Uani 0.819(5) 1 d PD B 1
H35A H 0.5347 0.3990 0.0503 0.030 Uiso 0.819(5) 1 calc PR B 1
H35B H 0.5185 0.2724 0.0674 0.030 Uiso 0.819(5) 1 calc PR B 1
C36 C 0.3255(3) 0.3013(3) -0.0330(2) 0.0325(8) Uani 0.819(5) 1 d PD B 1
H36 H 0.2702 0.3658 -0.0313 0.039 Uiso 0.819(5) 1 calc PR B 1
C37 C 0.2273(3) 0.1951(3) -0.0281(2) 0.0551(10) Uani 0.819(5) 1 d PD B 1
H37A H 0.1361 0.1747 -0.0938 0.083 Uiso 0.819(5) 1 calc PR B 1
H37B H 0.2026 0.2110 0.0451 0.083 Uiso 0.819(5) 1 calc PR B 1
H37C H 0.2799 0.1309 -0.0325 0.083 Uiso 0.819(5) 1 calc PR B 1
C38 C 0.3622(5) 0.2715(3) -0.1495(3) 0.0785(14) Uani 0.819(5) 1 d PD B 1
H38A H 0.2700 0.2482 -0.2145 0.118 Uiso 0.819(5) 1 calc PR B 1
H38B H 0.4163 0.2083 -0.1515 0.118 Uiso 0.819(5) 1 calc PR B 1
H38C H 0.4236 0.3394 -0.1563 0.118 Uiso 0.819(5) 1 calc PR B 1
C35A C 0.4693(2) 0.33915(15) 0.06696(16) 0.0251(4) Uani 0.181(5) 1 d PD B 2
H35C H 0.5483 0.2936 0.0715 0.030 Uiso 0.181(5) 1 calc PR B 2
H35D H 0.4975 0.4044 0.0361 0.030 Uiso 0.181(5) 1 calc PR B 2
C36A C 0.3206(13) 0.2616(11) -0.0191(10) 0.033(5) Uiso 0.181(5) 1 d PD B 2
H36A H 0.2738 0.2083 0.0182 0.039 Uiso 0.181(5) 1 calc PR B 2
C37A C 0.2144(13) 0.3380(10) -0.0653(10) 0.038(3) Uiso 0.181(5) 1 d PD B 2
H37D H 0.1225 0.2889 -0.1207 0.057 Uiso 0.181(5) 1 calc PR B 2
H37E H 0.2617 0.3868 -0.1043 0.057 Uiso 0.181(5) 1 calc PR B 2
H37F H 0.1918 0.3867 -0.0001 0.057 Uiso 0.181(5) 1 calc PR B 2
C38A C 0.3579(16) 0.1933(13) -0.1279(11) 0.054(4) Uiso 0.181(5) 1 d PD B 2
H38D H 0.4192 0.1386 -0.1051 0.081 Uiso 0.181(5) 1 calc PR B 2
H38E H 0.4121 0.2473 -0.1580 0.081 Uiso 0.181(5) 1 calc PR B 2
H38F H 0.2658 0.1512 -0.1884 0.081 Uiso 0.181(5) 1 calc PR B 2
N11P N 0.02767(18) 0.46911(13) 0.51360(13) 0.0293(4) Uani 1 1 d . . .
C11P C -0.0554(3) 0.40589(17) 0.55664(18) 0.0372(5) Uani 1 1 d . . .
H11P H -0.1378 0.3495 0.5041 0.045 Uiso 1 1 calc R . .
C12P C -0.0278(4) 0.4181(3) 0.6735(2) 0.0669(9) Uani 1 1 d . . .
H12P H -0.0897 0.3719 0.7020 0.080 Uiso 1 1 calc R . .
C13P C 0.0952(5) 0.5011(3) 0.7498(2) 0.0846(11) Uani 1 1 d . . .
H13P H 0.1201 0.5115 0.8315 0.101 Uiso 1 1 calc R . .
C14P C 0.1784(4) 0.5670(3) 0.7036(3) 0.0713(9) Uani 1 1 d . . .
H14P H 0.2607 0.6249 0.7536 0.086 Uiso 1 1 calc R . .
C15P C 0.1430(2) 0.54954(18) 0.5848(2) 0.0433(6) Uani 1 1 d . . .
C16P C 0.2305(3) 0.6188(2) 0.5293(3) 0.0695(8) Uani 1 1 d . . .
H16A H 0.1868 0.5929 0.4446 0.104 Uiso 1 1 calc R . .
H16B H 0.3332 0.6081 0.5505 0.104 Uiso 1 1 calc R . .
H16C H 0.2285 0.7005 0.5568 0.104 Uiso 1 1 calc R . .
N21P N 0.56198(18) 0.76420(13) 0.45549(14) 0.0307(4) Uani 1 1 d . . .
C21P C 0.6455(2) 0.69370(16) 0.41328(18) 0.0304(4) Uani 1 1 d . . .
H21P H 0.6205 0.6630 0.3314 0.036 Uiso 1 1 calc R . .
C22P C 0.7635(2) 0.66490(17) 0.48309(18) 0.0347(5) Uani 1 1 d . . .
H22P H 0.8181 0.6140 0.4506 0.042 Uiso 1 1 calc R . .
C23P C 0.8015(3) 0.71083(19) 0.60073(19) 0.0453(6) Uani 1 1 d . . .
H23P H 0.8841 0.6931 0.6513 0.054 Uiso 1 1 calc R . .
C24P C 0.7191(3) 0.78285(19) 0.64511(18) 0.0426(5) Uani 1 1 d . . .
H24P H 0.7428 0.8142 0.7268 0.051 Uiso 1 1 calc R . .
C25P C 0.6018(2) 0.80926(17) 0.57023(18) 0.0344(5) Uani 1 1 d . . .
C26P C 0.5092(3) 0.89130(18) 0.6141(2) 0.0507(6) Uani 1 1 d . . .
H26A H 0.4317 0.8992 0.5478 0.076 Uiso 1 1 calc R . .
H26B H 0.5729 0.9669 0.6564 0.076 Uiso 1 1 calc R . .
H26C H 0.4633 0.8607 0.6662 0.076 Uiso 1 1 calc R . .
O1W O 0.0725(7) 0.5365(5) 0.0173(5) 0.0446(15) Uiso 0.25 1 d P . .
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 124.45(14) . . ?
C4 N3 C5 124.33(14) . . ?
N1 C1 C7 109.36(14) . . ?
N1 C1 C2 108.09(13) . . ?
C7 C1 C2 113.78(14) . . ?
O1 C2 N2 124.51(16) . . ?
O1 C2 C1 120.42(15) . . ?
N2 C2 C1 115.06(14) . . ?
N2 C3 C4 107.65(13) . . ?
N2 C3 C11 109.26(13) . . ?
C4 C3 C11 109.50(13) . . ?
O2 C4 N3 123.99(14) . . ?
O2 C4 C3 119.45(14) . . ?
N3 C4 C3 116.55(14) . . ?
N3 C5 C6 109.10(13) . . ?
N3 C5 C15 109.11(14) . . ?
C6 C5 C15 109.22(15) . . ?
O3 C6 O4 124.70(16) . . ?
O3 C6 C5 117.94(15) . . ?
O4 C6 C5 117.34(15) . . ?
C1 C7 C8 116.89(17) . . ?
C10 C8 C7 114.1(2) . . ?
C10 C8 C9 109.7(2) . . ?
C7 C8 C9 108.6(2) . . ?
C12 C11 C3 117.96(14) . . ?
C14 C12 C11 113.22(16) . . ?
C14 C12 C13 110.41(16) . . ?
C11 C12 C13 108.76(15) . . ?
C16 C15 C5 115.30(16) . . ?
C18 C16 C17 112.2(2) . . ?
C18 C16 C15 111.7(2) . . ?
C17 C16 C15 110.8(2) . . ?
C22 N22 C23 121.61(14) . . ?
C24 N23 C25 123.05(14) . . ?
N21 C21 C22 108.32(13) . . ?
N21 C21 C27 108.50(13) . . ?
C22 C21 C27 109.66(14) . . ?
O21 C22 N22 123.70(15) . . ?
O21 C22 C21 119.54(15) . . ?
N22 C22 C21 116.70(14) . . ?
N22 C23 C24 106.87(13) . . ?
N22 C23 C31 110.65(14) . . ?
C24 C23 C31 111.73(14) . . ?
O22 C24 N23 123.46(15) . . ?
O22 C24 C23 119.61(15) . . ?
N23 C24 C23 116.90(15) . . ?
N23 C25 C35 113.62(13) . . ?
N23 C25 C26 109.03(13) . . ?
C35 C25 C26 112.96(14) . . ?
O23 C26 O24 126.40(16) . . ?
O23 C26 C25 117.69(15) . . ?
O24 C26 C25 115.84(15) . . ?
C21 C27 C28 116.04(15) . . ?
C30 C28 C29 110.37(18) . . ?
C30 C28 C27 112.52(17) . . ?
C29 C28 C27 109.71(17) . . ?
C32 C31 C23 117.38(16) . . ?
C34 C32 C33 108.9(2) . . ?
C34 C32 C31 118.00(19) . . ?
C33 C32 C31 110.72(16) . . ?
C36 C35 C25 117.52(17) . . ?
C37 C36 C35 112.7(3) . . ?
C37 C36 C38 107.5(2) . . ?
C35 C36 C38 109.0(2) . . ?
C37A C36A C38A 105.6(10) . . ?
C11P N11P C15P 120.05(19) . . ?
N11P C11P C12P 122.9(2) . . ?
C11P C12P C13P 117.8(3) . . ?
C14P C13P C12P 118.4(3) . . ?
C13P C14P C15P 120.3(3) . . ?
N11P C15P C14P 120.6(2) . . ?
N11P C15P C16P 116.8(2) . . ?
C14P C15P C16P 122.6(2) . . ?
C25P N21P C21P 117.51(17) . . ?
N21P C21P C22P 122.97(19) . . ?
C21P C22P C23P 118.6(2) . . ?
C22P C23P C24P 119.3(2) . . ?
C23P C24P C25P 119.4(2) . . ?
N21P C25P C24P 122.16(19) . . ?
N21P C25P C26P 116.07(19) . . ?
C24P C25P C26P 121.8(2) . . ?
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 1.232(2) . ?
O2 C4 1.2411(19) . ?
O3 C6 1.245(2) . ?
O4 C6 1.259(2) . ?
N1 C1 1.487(2) . ?
N2 C2 1.336(2) . ?
N2 C3 1.455(2) . ?
N3 C4 1.315(2) . ?
N3 C5 1.458(2) . ?
C1 C7 1.511(2) . ?
C1 C2 1.515(2) . ?
C3 C4 1.533(2) . ?
C3 C11 1.533(2) . ?
C5 C6 1.521(2) . ?
C5 C15 1.565(3) . ?
C7 C8 1.524(3) . ?
C8 C10 1.511(4) . ?
C8 C9 1.544(4) . ?
C11 C12 1.525(3) . ?
C12 C14 1.520(3) . ?
C12 C13 1.531(3) . ?
C15 C16 1.523(3) . ?
C16 C18 1.494(4) . ?
C16 C17 1.500(4) . ?
O21 C22 1.240(2) . ?
O22 C24 1.245(2) . ?
O23 C26 1.247(2) . ?
O24 C26 1.258(2) . ?
N21 C21 1.483(2) . ?
N22 C22 1.330(2) . ?
N22 C23 1.466(2) . ?
N23 C24 1.314(2) . ?
N23 C25 1.462(2) . ?
C21 C22 1.522(2) . ?
C21 C27 1.526(2) . ?
C23 C24 1.526(2) . ?
C23 C31 1.553(3) . ?
C25 C35 1.525(2) . ?
C25 C26 1.543(2) . ?
C27 C28 1.531(3) . ?
C28 C30 1.515(3) . ?
C28 C29 1.525(3) . ?
C31 C32 1.537(3) . ?
C32 C34 1.482(3) . ?
C32 C33 1.529(3) . ?
C35 C36 1.520(3) . ?
C36 C37 1.516(4) . ?
C36 C38 1.550(4) . ?
C36A C37A 1.546(12) . ?
C36A C38A 1.569(12) . ?
N11P C11P 1.323(3) . ?
N11P C15P 1.330(3) . ?
C11P C12P 1.369(3) . ?
C12P C13P 1.404(5) . ?
C13P C14P 1.370(5) . ?
C14P C15P 1.377(4) . ?
C15P C16P 1.501(4) . ?
N21P C25P 1.332(3) . ?
N21P C21P 1.358(3) . ?
C21P C22P 1.364(3) . ?
C22P C23P 1.367(3) . ?
C23P C24P 1.372(3) . ?
C24P C25P 1.375(3) . ?
C25P C26P 1.522(3) . ?
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
N23 H23B O1 0.88 2.14 2.9956(18) 164.7 1_445
N21 H21C O3 0.91 1.90 2.790(2) 164.6 1_445
N21 H21B O23 0.91 2.63 3.2641(18) 127.3 1_545
N21 H21B O24 0.91 1.78 2.6673(18) 166.0 1_545
N21 H21A N21P 0.91 2.04 2.897(2) 157.2 1_545
N1 H1B O3 0.91 2.48 3.1799(18) 134.5 1_565
N1 H1B O4 0.91 1.81 2.6774(18) 158.8 1_565
N3 H3A O21 0.88 2.15 3.0049(18) 165.4 1_665
N1 H1C O23 0.91 1.87 2.7769(19) 173.3 1_665
N1 H1A N11P 0.91 2.00 2.910(2) 172.8 1_665
N22 H22B O2 0.88 2.07 2.9159(18) 160.9 1_545
N2 H2A O22 0.88 2.00 2.8586(18) 166.7 1_565
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
C23 C24 N23 C25 173.57(14) . . . . ?
C21 C22 N22 C23 171.44(15) . . . . ?
C24 N23 C25 C26 -150.18(14) . . . . ?
C22 N22 C23 C24 -137.75(16) . . . . ?
N23 C25 C26 O24 -173.72(14) . . . . ?
N23 C25 C26 O23 9.2(2) . . . . ?
N22 C23 C24 N23 121.15(15) . . . . ?
N21 C21 C22 N22 133.34(15) . . . . ?
C3 C4 N3 C5 175.35(14) . . . . ?
C1 C2 N2 C3 178.39(14) . . . . ?
C4 N3 C5 C6 -137.56(16) . . . . ?
C2 N2 C3 C4 -117.78(16) . . . . ?
N3 C5 C6 O4 148.69(15) . . . . ?
N3 C5 C6 O3 -32.6(2) . . . . ?
N2 C3 C4 N3 129.67(15) . . . . ?
N1 C1 C2 N2 115.41(15) . . . . ?
