#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203044.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_7203044
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 H42.28 N4 O4.14'
_chemical_formula_weight         453.22
_chemical_name_common
;L-leucyl-L-leucyl-L-leucine - 4-methylpyridine clathrate
(1:1:0.14)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.904(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5358(6)
_cell_length_b                   23.6420(17)
_cell_length_c                   12.0899(8)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.42
_cell_volume                     2692.8(3)
_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 0.871
_diffrn_measured_fraction_theta_max 0.871
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            62643
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details rm
_refine_ls_extinction_coef       0.0055(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         11005
_refine_ls_number_restraints     1031
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+0.5986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                8581
_reflns_number_total             11005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708695d.txt
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)
_cod_database_code               7203044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6909(4) 0.81261(15) 1.3528(3) 0.0197(6) Uani 0.543(3) 1 d PDU A 1
H1A H 0.6671 0.8324 1.4117 0.030 Uiso 0.543(3) 1 calc PR A 1
H1B H 0.7871 0.8103 1.3593 0.030 Uiso 0.543(3) 1 calc PR A 1
H1C H 0.6537 0.7772 1.3524 0.030 Uiso 0.543(3) 1 calc PR A 1
N2 N 0.5718(7) 0.7982(2) 1.0664(6) 0.0167(6) Uani 0.543(3) 1 d PDU A 1
H2B H 0.4832 0.8074 1.0699 0.020 Uiso 0.543(3) 1 calc PR A 1
N3 N 0.5914(5) 0.83079(16) 0.7868(4) 0.0169(6) Uani 0.543(3) 1 d PDU A 1
H3A H 0.6839 0.8259 0.7947 0.020 Uiso 0.543(3) 1 calc PR A 1
O1 O 0.808(4) 0.7915(15) 1.1431(16) 0.0246(17) Uani 0.543(3) 1 d PDU A 1
O2 O 0.3969(9) 0.8123(2) 0.8753(8) 0.0305(16) Uani 0.543(3) 1 d PU A 1
O3 O 0.7196(8) 0.8251(3) 0.6053(7) 0.0370(16) Uani 0.543(3) 1 d PU A 1
O4 O 0.5251(6) 0.8520(2) 0.4968(5) 0.0358(14) Uani 0.543(3) 1 d PU A 1
C1 C 0.6344(6) 0.84152(18) 1.2481(4) 0.0173(6) Uani 0.543(3) 1 d PDU A 1
H1AA H 0.5286 0.8440 1.2402 0.021 Uiso 0.543(3) 1 calc PR A 1
C2 C 0.6767(8) 0.8074(3) 1.1511(6) 0.0176(7) Uani 0.543(3) 1 d PDU A 1
C3 C 0.6143(18) 0.7716(6) 0.9665(7) 0.0190(12) Uani 0.543(3) 1 d PDU A 1
H3B H 0.7184 0.7748 0.9644 0.023 Uiso 0.543(3) 1 calc PR A 1
C4 C 0.5242(5) 0.80236(18) 0.8697(4) 0.0163(6) Uani 0.543(3) 1 d PDU A 1
C5 C 0.5341(5) 0.86630(18) 0.6920(3) 0.0262(11) Uani 0.543(3) 1 d PDU A 1
H5A H 0.4285 0.8623 0.6766 0.031 Uiso 0.543(3) 1 calc PR A 1
C6 C 0.5986(6) 0.8458(2) 0.5895(5) 0.0252(13) Uani 0.543(3) 1 d PDU A 1
C7 C 0.6980(11) 0.9008(3) 1.2497(6) 0.0260(12) Uani 0.543(3) 1 d PDU A 1
H7B H 0.8028 0.8975 1.2636 0.031 Uiso 0.543(3) 1 calc PR A 1
H7C H 0.6694 0.9220 1.3133 0.031 Uiso 0.543(3) 1 calc PR A 1
C8 C 0.6549(7) 0.9356(2) 1.1421(5) 0.0367(10) Uani 0.543(3) 1 d PDU A 1
H8D H 0.5526 0.9286 1.1123 0.044 Uiso 0.543(3) 1 calc PR A 1
C9 C 0.7456(6) 0.9225(3) 1.0506(5) 0.0452(13) Uani 0.543(3) 1 d PDU A 1
H9A H 0.7124 0.9454 0.9841 0.068 Uiso 0.543(3) 1 calc PR A 1
H9B H 0.7371 0.8823 1.0311 0.068 Uiso 0.543(3) 1 calc PR A 1
H9C H 0.8451 0.9316 1.0784 0.068 Uiso 0.543(3) 1 calc PR A 1
C10 C 0.6758(8) 0.9982(2) 1.1767(6) 0.0542(13) Uani 0.543(3) 1 d PDU A 1
H10A H 0.6510 1.0223 1.1107 0.081 Uiso 0.543(3) 1 calc PR A 1
H10B H 0.7752 1.0046 1.2092 0.081 Uiso 0.543(3) 1 calc PR A 1
H10C H 0.6145 1.0074 1.2322 0.081 Uiso 0.543(3) 1 calc PR A 1
C11 C 0.554(4) 0.7125(7) 0.931(3) 0.0409(14) Uani 0.543(3) 1 d PDU A 1
H11A H 0.4523 0.7104 0.9383 0.049 Uiso 0.543(3) 1 calc PR A 1
H11C H 0.5644 0.7047 0.8523 0.049 Uiso 0.543(3) 1 calc PR A 1
C12 C 0.6401(12) 0.6695(5) 1.0096(14) 0.0594(17) Uani 0.543(3) 1 d PDU A 1
H12B H 0.6219 0.6819 1.0852 0.071 Uiso 0.543(3) 1 calc PR A 1
C13 C 0.5456(12) 0.6161(4) 0.9873(10) 0.075(3) Uani 0.543(3) 1 d PDU A 1
H13A H 0.4454 0.6272 0.9756 0.113 Uiso 0.543(3) 1 calc PR A 1
H13B H 0.5643 0.5906 1.0518 0.113 Uiso 0.543(3) 1 calc PR A 1
H13C H 0.5673 0.5966 0.9204 0.113 Uiso 0.543(3) 1 calc PR A 1
C14 C 0.8028(11) 0.6625(5) 1.0271(7) 0.069(2) Uani 0.543(3) 1 d PDU A 1
H14B H 0.8303 0.6310 1.0785 0.103 Uiso 0.543(3) 1 calc PR A 1
H14C H 0.8478 0.6974 1.0588 0.103 Uiso 0.543(3) 1 calc PR A 1
H14D H 0.8338 0.6547 0.9550 0.103 Uiso 0.543(3) 1 calc PR A 1
C15 C 0.5738(6) 0.92871(16) 0.7214(4) 0.0276(12) Uani 0.543(3) 1 d PDU A 1
H15A H 0.5274 0.9397 0.7859 0.033 Uiso 0.543(3) 1 calc PR A 1
H15B H 0.6776 0.9305 0.7464 0.033 Uiso 0.543(3) 1 calc PR A 1
C16 C 0.5359(4) 0.97296(15) 0.6298(3) 0.0338(9) Uani 0.543(3) 1 d PDU A 1
H16A H 0.5937 0.9655 0.5690 0.041 Uiso 0.543(3) 1 calc PR A 1
C17 C 0.3791(4) 0.9710(2) 0.5792(4) 0.0408(11) Uani 0.543(3) 1 d PDU A 1
H17A H 0.3561 0.9337 0.5461 0.061 Uiso 0.543(3) 1 calc PR A 1
H17B H 0.3595 1.0001 0.5210 0.061 Uiso 0.543(3) 1 calc PR A 1
H17C H 0.3210 0.9781 0.6379 0.061 Uiso 0.543(3) 1 calc PR A 1
C18 C 0.5776(5) 1.03097(18) 0.6812(4) 0.0494(12) Uani 0.543(3) 1 d PDU A 1
H18A H 0.5536 1.0604 0.6243 0.074 Uiso 0.543(3) 1 calc PR A 1
H18B H 0.6799 1.0317 0.7082 0.074 Uiso 0.543(3) 1 calc PR A 1
H18C H 0.5259 1.0379 0.7439 0.074 Uiso 0.543(3) 1 calc PR A 1
N1A N 0.7113(5) 0.79375(19) 1.3558(4) 0.0197(6) Uani 0.457(3) 1 d PDU A 2
H1A1 H 0.6868 0.8087 1.4195 0.030 Uiso 0.457(3) 1 calc PR A 2
H1A2 H 0.8071 0.7956 1.3590 0.030 Uiso 0.457(3) 1 calc PR A 2
H1A3 H 0.6828 0.7570 1.3492 0.030 Uiso 0.457(3) 1 calc PR A 2
N2A N 0.5800(9) 0.7871(3) 1.0697(7) 0.0167(6) Uani 0.457(3) 1 d PDU A 2
H2XY H 0.4939 0.7864 1.0873 0.020 Uiso 0.457(3) 1 calc PR A 2
N3A N 0.5846(6) 0.8149(2) 0.7820(5) 0.0169(6) Uani 0.457(3) 1 d PDU A 2
H3ZZ H 0.6701 0.8003 0.7852 0.020 Uiso 0.457(3) 1 calc PR A 2
O1A O 0.802(4) 0.7894(19) 1.162(2) 0.0246(17) Uani 0.457(3) 1 d PU A 2
O2A O 0.3986(9) 0.8350(3) 0.8732(8) 0.0243(16) Uani 0.457(3) 1 d PU A 2
O3A O 0.7062(11) 0.8016(3) 0.6057(9) 0.0365(19) Uani 0.457(3) 1 d PU A 2
O4A O 0.5132(8) 0.8280(3) 0.4842(6) 0.0363(17) Uani 0.457(3) 1 d PU A 2
C1A C 0.6403(7) 0.8267(2) 1.2563(5) 0.0173(6) Uani 0.457(3) 1 d PDU A 2
H1ZZ H 0.5348 0.8239 1.2514 0.021 Uiso 0.457(3) 1 calc PR A 2
C2A C 0.6864(10) 0.7992(4) 1.1531(7) 0.0176(7) Uani 0.457(3) 1 d PDU A 2
C3A C 0.592(2) 0.7748(7) 0.9513(9) 0.0190(12) Uani 0.457(3) 1 d PDU A 2
H3ZQ H 0.6954 0.7791 0.9468 0.023 Uiso 0.457(3) 1 calc PR A 2
C4A C 0.5179(7) 0.8189(2) 0.8692(5) 0.0163(6) Uani 0.457(3) 1 d PDU A 2
C5A C 0.5015(5) 0.83736(19) 0.6789(4) 0.0194(11) Uani 0.457(3) 1 d PDU A 2
H5ZZ H 0.4091 0.8166 0.6672 0.023 Uiso 0.457(3) 1 calc PR A 2
C6A C 0.5808(8) 0.8204(3) 0.5819(6) 0.0292(17) Uani 0.457(3) 1 d PDU A 2
C7A C 0.6862(13) 0.8888(3) 1.2719(8) 0.0260(12) Uani 0.457(3) 1 d PDU A 2
H7X H 0.7908 0.8899 1.2772 0.031 Uiso 0.457(3) 1 calc PR A 2
H7Y H 0.6635 0.9014 1.3452 0.031 Uiso 0.457(3) 1 calc PR A 2
C8A C 0.6248(9) 0.9333(3) 1.1841(6) 0.0367(10) Uani 0.457(3) 1 d PDU A 2
H8E H 0.5197 0.9277 1.1666 0.044 Uiso 0.457(3) 1 calc PR A 2
C9A C 0.6870(9) 0.9285(3) 1.0745(6) 0.0452(13) Uani 0.457(3) 1 d PDU A 2
H9D H 0.6731 0.8899 1.0451 0.068 Uiso 0.457(3) 1 calc PR A 2
H9E H 0.7887 0.9371 1.0890 0.068 Uiso 0.457(3) 1 calc PR A 2
H9F H 0.6389 0.9553 1.0195 0.068 Uiso 0.457(3) 1 calc PR A 2
C10A C 0.6537(10) 0.9934(3) 1.2320(7) 0.0542(13) Uani 0.457(3) 1 d PDU A 2
H10D H 0.6148 1.0214 1.1756 0.081 Uiso 0.457(3) 1 calc PR A 2
H10E H 0.7562 0.9992 1.2520 0.081 Uiso 0.457(3) 1 calc PR A 2
H10F H 0.6082 0.9979 1.2988 0.081 Uiso 0.457(3) 1 calc PR A 2
C11A C 0.565(5) 0.7104(8) 0.944(4) 0.0409(14) Uani 0.457(3) 1 d PDU A 2
H11D H 0.4618 0.7053 0.9447 0.049 Uiso 0.457(3) 1 calc PR A 2
H11E H 0.5825 0.6985 0.8691 0.049 Uiso 0.457(3) 1 calc PR A 2
C12A C 0.6401(15) 0.6666(6) 1.0271(17) 0.0594(17) Uani 0.457(3) 1 d PDU A 2
H12C H 0.6557 0.6802 1.1064 0.071 Uiso 0.457(3) 1 calc PR A 2
C13A C 0.5902(9) 0.6043(5) 1.0148(9) 0.038(2) Uani 0.457(3) 1 d PDU A 2
H13D H 0.6453 0.5814 1.0737 0.058 Uiso 0.457(3) 1 calc PR A 2
H13E H 0.6046 0.5899 0.9413 0.058 Uiso 0.457(3) 1 calc PR A 2
H13F H 0.4893 0.6021 1.0214 0.058 Uiso 0.457(3) 1 calc PR A 2
C14A C 0.7774(15) 0.6643(6) 0.9750(9) 0.069(2) Uani 0.457(3) 1 d PDU A 2
H14E H 0.8468 0.6399 1.0205 0.103 Uiso 0.457(3) 1 calc PR A 2
H14F H 0.8166 0.7025 0.9724 0.103 Uiso 0.457(3) 1 calc PR A 2
H14G H 0.7563 0.6490 0.8989 0.103 Uiso 0.457(3) 1 calc PR A 2
C15A C 0.4660(4) 0.90081(16) 0.6831(3) 0.0206(9) Uani 0.457(3) 1 d PDU A 2
H15X H 0.4061 0.9111 0.6115 0.025 Uiso 0.457(3) 1 calc PR A 2
H15Y H 0.4080 0.9066 0.7433 0.025 Uiso 0.457(3) 1 calc PR A 2
C16A C 0.5915(7) 0.9422(2) 0.7027(6) 0.0338(9) Uani 0.457(3) 1 d PDU A 2
H16J H 0.6628 0.9266 0.7645 0.041 Uiso 0.457(3) 1 calc PR A 2
C17A C 0.6657(5) 0.9500(2) 0.6002(4) 0.0339(12) Uani 0.457(3) 1 d PDU A 2
H17X H 0.7449 0.9765 0.6183 0.051 Uiso 0.457(3) 1 calc PR A 2
H17Y H 0.5979 0.9650 0.5379 0.051 Uiso 0.457(3) 1 calc PR A 2
H17Z H 0.7017 0.9134 0.5787 0.051 Uiso 0.457(3) 1 calc PR A 2
C18A C 0.5406(6) 0.9990(2) 0.7421(6) 0.0499(16) Uani 0.457(3) 1 d PDU A 2
H18D H 0.6211 1.0252 0.7569 0.075 Uiso 0.457(3) 1 calc PR A 2
H18E H 0.4997 0.9935 0.8109 0.075 Uiso 0.457(3) 1 calc PR A 2
H18F H 0.4684 1.0149 0.6839 0.075 Uiso 0.457(3) 1 calc PR A 2
N21 N 0.004(2) 0.8364(6) -0.3340(17) 0.0148(17) Uani 0.506(3) 1 d PU B 3
H21A H 0.0292 0.8608 -0.3857 0.022 Uiso 0.506(3) 1 calc PR B 3
H21B H -0.0922 0.8363 -0.3384 0.022 Uiso 0.506(3) 1 calc PR B 3
H21C H 0.0345 0.8010 -0.3476 0.022 Uiso 0.506(3) 1 calc PR B 3
N22 N 0.132(2) 0.8101(13) -0.0473(13) 0.023(2) Uani 0.506(3) 1 d PDU B 3
H22U H 0.2182 0.8201 -0.0580 0.028 Uiso 0.506(3) 1 calc PR B 3
N23 N 0.098(2) 0.8423(15) 0.223(2) 0.0265(6) Uani 0.506(3) 1 d PDU B 3
H23U H 0.0156 0.8249 0.2187 0.032 Uiso 0.506(3) 1 calc PR B 3
O21 O -0.094(3) 0.8018(9) -0.1390(16) 0.0193(16) Uani 0.506(3) 1 d PDU B 3
O22 O 0.312(2) 0.8464(10) 0.152(2) 0.022(2) Uani 0.506(3) 1 d PDU B 3
O23 O -0.0127(12) 0.8272(6) 0.4077(11) 0.0239(19) Uani 0.506(3) 1 d PDU B 3
O24 O 0.1060(17) 0.8920(8) 0.5065(11) 0.040(3) Uani 0.506(3) 1 d PDU B 3
C21 C 0.067(2) 0.8539(4) -0.2249(12) 0.0218(5) Uani 0.506(3) 1 d PDU B 3
H21D H 0.1727 0.8560 -0.2196 0.026 Uiso 0.506(3) 1 calc PR B 3
C22 C 0.0257(12) 0.8152(4) -0.1331(9) 0.0159(7) Uani 0.506(3) 1 d PDU B 3
C23 C 0.1145(8) 0.7893(2) 0.0599(5) 0.0164(6) Uani 0.506(3) 1 d PDU B 3
H23B H 0.0114 0.7852 0.0650 0.020 Uiso 0.506(3) 1 calc PR B 3
C24 C 0.1844(7) 0.8316(2) 0.1471(5) 0.0155(6) Uani 0.506(3) 1 d PDU B 3
C25 C 0.1418(9) 0.8832(3) 0.3130(7) 0.0203(6) Uani 0.506(3) 1 d PDU B 3
H25B H 0.2474 0.8809 0.3329 0.024 Uiso 0.506(3) 1 calc PR B 3
C26 C 0.0774(10) 0.8657(3) 0.4169(7) 0.0178(7) Uani 0.506(3) 1 d PDU B 3
C27 C 0.0023(6) 0.9138(3) -0.2302(5) 0.0253(7) Uani 0.506(3) 1 d PDU B 3
H27A H 0.0256 0.9334 -0.2974 0.030 Uiso 0.506(3) 1 calc PR B 3
H27B H -0.1023 0.9105 -0.2384 0.030 Uiso 0.506(3) 1 calc PR B 3
C28 C 0.0550(7) 0.9498(3) -0.1265(5) 0.0253(16) Uani 0.506(3) 1 d PDU B 3
H28A H 0.0346 0.9281 -0.0599 0.030 Uiso 0.506(3) 1 calc PR B 3
C29 C 0.2154(6) 0.9608(3) -0.1092(5) 0.0316(15) Uani 0.506(3) 1 d PDU B 3
H29A H 0.2660 0.9246 -0.1070 0.047 Uiso 0.506(3) 1 calc PR B 3
H29B H 0.2434 0.9810 -0.0384 0.047 Uiso 0.506(3) 1 calc PR B 3
H29C H 0.2391 0.9838 -0.1711 0.047 Uiso 0.506(3) 1 calc PR B 3
C30 C -0.0325(8) 1.0047(3) -0.1313(7) 0.0403(14) Uani 0.506(3) 1 d PDU B 3
H30A H -0.1338 0.9954 -0.1435 0.060 Uiso 0.506(3) 1 calc PR B 3
H30B H -0.0108 1.0284 -0.1930 0.060 Uiso 0.506(3) 1 calc PR B 3
H30C H -0.0085 1.0252 -0.0605 0.060 Uiso 0.506(3) 1 calc PR B 3
C31 C 0.188(2) 0.7313(4) 0.0695(11) 0.0212(12) Uani 0.506(3) 1 d PDU B 3
H31A H 0.2894 0.7364 0.0637 0.025 Uiso 0.506(3) 1 calc PR B 3
H31B H 0.1451 0.7074 0.0059 0.025 Uiso 0.506(3) 1 calc PR B 3
C32 C 0.1761(8) 0.7002(2) 0.1797(7) 0.0250(19) Uani 0.506(3) 1 d PDU B 3
H32A H 0.0802 0.7081 0.1999 0.030 Uiso 0.506(3) 1 calc PR B 3
C33 C 0.1895(6) 0.63636(18) 0.1643(4) 0.0433(13) Uani 0.506(3) 1 d PDU B 3
H33A H 0.1149 0.6234 0.1046 0.065 Uiso 0.506(3) 1 calc PR B 3
H33B H 0.1793 0.6170 0.2343 0.065 Uiso 0.506(3) 1 calc PR B 3
H33C H 0.2827 0.6277 0.1440 0.065 Uiso 0.506(3) 1 calc PR B 3
C34 C 0.2885(5) 0.7197(2) 0.2771(4) 0.0427(12) Uani 0.506(3) 1 d PDU B 3
H34A H 0.2755 0.6993 0.3453 0.064 Uiso 0.506(3) 1 calc PR B 3
H34B H 0.2781 0.7604 0.2889 0.064 Uiso 0.506(3) 1 calc PR B 3
H34C H 0.3834 0.7119 0.2593 0.064 Uiso 0.506(3) 1 calc PR B 3
C35 C 0.1017(8) 0.9459(2) 0.2989(5) 0.0249(15) Uani 0.506(3) 1 d PDU B 3
H35A H -0.0031 0.9490 0.2843 0.030 Uiso 0.506(3) 1 calc PR B 3
H35B H 0.1353 0.9658 0.3702 0.030 Uiso 0.506(3) 1 calc PR B 3
C36 C 0.1619(4) 0.97576(15) 0.2052(3) 0.0317(10) Uani 0.506(3) 1 d PDU B 3
H36A H 0.1369 0.9535 0.1345 0.038 Uiso 0.506(3) 1 calc PR B 3
C37 C 0.3232(4) 0.9807(2) 0.2325(4) 0.0428(12) Uani 0.506(3) 1 d PDU B 3
H37A H 0.3651 0.9428 0.2421 0.064 Uiso 0.506(3) 1 calc PR B 3
H37B H 0.3487 1.0023 0.3018 0.064 Uiso 0.506(3) 1 calc PR B 3
H37C H 0.3594 1.0002 0.1711 0.064 Uiso 0.506(3) 1 calc PR B 3
C38 C 0.0933(6) 1.03439(17) 0.1886(4) 0.0477(13) Uani 0.506(3) 1 d PDU B 3
H38A H -0.0099 1.0303 0.1698 0.072 Uiso 0.506(3) 1 calc PR B 3
H38B H 0.1298 1.0541 0.1277 0.072 Uiso 0.506(3) 1 calc PR B 3
H38C H 0.1162 1.0563 0.2579 0.072 Uiso 0.506(3) 1 calc PR B 3
N21A N 0.005(2) 0.8229(6) -0.3377(18) 0.0148(17) Uani 0.494(3) 1 d PU B 4
H21L H 0.0322 0.8398 -0.3985 0.022 Uiso 0.494(3) 1 calc PR B 4
H21E H -0.0915 0.8241 -0.3438 0.022 Uiso 0.494(3) 1 calc PR B 4
H21F H 0.0342 0.7863 -0.3340 0.022 Uiso 0.494(3) 1 calc PR B 4
N22A N 0.133(2) 0.8035(13) -0.0534(13) 0.023(2) Uani 0.494(3) 1 d PDU B 4
H22E H 0.2201 0.8063 -0.0686 0.028 Uiso 0.494(3) 1 calc PR B 4
N23A N 0.105(2) 0.8418(15) 0.219(2) 0.0265(6) Uani 0.494(3) 1 d PDU B 4
H23V H 0.0132 0.8361 0.2049 0.032 Uiso 0.494(3) 1 calc PR B 4
O21A O -0.104(3) 0.8120(10) -0.1239(16) 0.0193(16) Uani 0.494(3) 1 d PDU B 4
O22A O 0.300(3) 0.8347(10) 0.140(2) 0.022(2) Uani 0.494(3) 1 d PDU B 4
O23A O -0.0053(14) 0.8159(6) 0.3944(12) 0.030(3) Uani 0.494(3) 1 d PDU B 4
O24A O 0.1189(14) 0.8839(8) 0.5032(10) 0.027(2) Uani 0.494(3) 1 d PDU B 4
C21A C 0.072(2) 0.8547(4) -0.2295(13) 0.0218(5) Uani 0.494(3) 1 d PDU B 4
H21Q H 0.1780 0.8521 -0.2231 0.026 Uiso 0.494(3) 1 calc PR B 4
C22A C 0.0264(13) 0.8233(4) -0.1305(10) 0.0159(7) Uani 0.494(3) 1 d PDU B 4
C23A C 0.1133(8) 0.7772(2) 0.0562(5) 0.0164(6) Uani 0.494(3) 1 d PDU B 4
H23C H 0.0097 0.7737 0.0603 0.020 Uiso 0.494(3) 1 calc PR B 4
C24A C 0.1823(8) 0.8183(2) 0.1463(6) 0.0155(6) Uani 0.494(3) 1 d PDU B 4
C25A C 0.1571(9) 0.8751(3) 0.3172(7) 0.0203(6) Uani 0.494(3) 1 d PDU B 4
H25D H 0.2619 0.8701 0.3387 0.024 Uiso 0.494(3) 1 calc PR B 4
C26A C 0.0793(10) 0.8561(3) 0.4138(7) 0.0178(7) Uani 0.494(3) 1 d PDU B 4
C27A C 0.0324(6) 0.9165(3) -0.2097(5) 0.0253(7) Uani 0.494(3) 1 d PDU B 4
H27C H 0.0704 0.9402 -0.2658 0.030 Uiso 0.494(3) 1 calc PR B 4
H27D H -0.0723 0.9195 -0.2252 0.030 Uiso 0.494(3) 1 calc PR B 4
C28A C 0.0823(7) 0.9424(3) -0.0937(5) 0.0257(17) Uani 0.494(3) 1 d PDU B 4
H28B H 0.0472 0.9185 -0.0355 0.031 Uiso 0.494(3) 1 calc PR B 4
C29A C 0.2442(6) 0.9468(3) -0.0671(6) 0.0362(16) Uani 0.494(3) 1 d PDU B 4
H29D H 0.2711 0.9639 0.0070 0.054 Uiso 0.494(3) 1 calc PR B 4
H29E H 0.2792 0.9704 -0.1236 0.054 Uiso 0.494(3) 1 calc PR B 4
H29F H 0.2858 0.9090 -0.0676 0.054 Uiso 0.494(3) 1 calc PR B 4
C30A C 0.0156(8) 1.0017(3) -0.0931(7) 0.0403(14) Uani 0.494(3) 1 d PDU B 4
H30D H 0.0463 1.0197 -0.0204 0.060 Uiso 0.494(3) 1 calc PR B 4
H30E H -0.0881 0.9983 -0.1061 0.060 Uiso 0.494(3) 1 calc PR B 4
H30F H 0.0460 1.0247 -0.1524 0.060 Uiso 0.494(3) 1 calc PR B 4
C31A C 0.186(2) 0.7195(5) 0.0796(10) 0.0212(12) Uani 0.494(3) 1 d PDU B 4
H31C H 0.2811 0.7216 0.0573 0.025 Uiso 0.494(3) 1 calc PR B 4
H31D H 0.1305 0.6911 0.0306 0.025 Uiso 0.494(3) 1 calc PR B 4
C32A C 0.2026(6) 0.6976(3) 0.2009(9) 0.031(2) Uani 0.494(3) 1 d PDU B 4
H32B H 0.2484 0.7280 0.2516 0.037 Uiso 0.494(3) 1 calc PR B 4
C33A C 0.0591(5) 0.6829(2) 0.2363(4) 0.0380(11) Uani 0.494(3) 1 d PDU B 4
H33D H 0.0743 0.6703 0.3145 0.057 Uiso 0.494(3) 1 calc PR B 4
H33E H 0.0135 0.6526 0.1884 0.057 Uiso 0.494(3) 1 calc PR B 4
H33F H -0.0020 0.7164 0.2288 0.057 Uiso 0.494(3) 1 calc PR B 4
C34A C 0.3001(6) 0.6460(2) 0.2127(4) 0.0463(13) Uani 0.494(3) 1 d PDU B 4
H34D H 0.3913 0.6561 0.1901 0.069 Uiso 0.494(3) 1 calc PR B 4
H34E H 0.2559 0.6154 0.1647 0.069 Uiso 0.494(3) 1 calc PR B 4
H34F H 0.3158 0.6334 0.2908 0.069 Uiso 0.494(3) 1 calc PR B 4
C35A C 0.1233(8) 0.9357(2) 0.2710(5) 0.0269(16) Uani 0.494(3) 1 d PDU B 4
H35C H 0.1621 0.9393 0.2000 0.032 Uiso 0.494(3) 1 calc PR B 4
H35D H 0.0189 0.9394 0.2526 0.032 Uiso 0.494(3) 1 calc PR B 4
C36A C 0.1788(4) 0.98552(17) 0.3464(4) 0.0390(12) Uani 0.494(3) 1 d PDU B 4
H36B H 0.1360 0.9828 0.4167 0.047 Uiso 0.494(3) 1 calc PR B 4
C37A C 0.3400(5) 0.9833(3) 0.3787(6) 0.073(2) Uani 0.494(3) 1 d PDU B 4
H37D H 0.3676 0.9466 0.4130 0.110 Uiso 0.494(3) 1 calc PR B 4
H37E H 0.3711 1.0135 0.4323 0.110 Uiso 0.494(3) 1 calc PR B 4
H37F H 0.3847 0.9882 0.3116 0.110 Uiso 0.494(3) 1 calc PR B 4
C38A C 0.1346(6) 1.04236(19) 0.2910(5) 0.0561(16) Uani 0.494(3) 1 d PDU B 4
H38D H 0.0311 1.0434 0.2701 0.084 Uiso 0.494(3) 1 calc PR B 4
H38E H 0.1793 1.0469 0.2238 0.084 Uiso 0.494(3) 1 calc PR B 4
H38F H 0.1650 1.0731 0.3437 0.084 Uiso 0.494(3) 1 calc PR B 4
N1P N 0.8287(13) 0.2259(6) 0.3575(9) 0.025(3) Uani 0.376(7) 1 d PDU C 5
C1P C 0.7701(15) 0.1913(6) 0.2756(13) 0.046(3) Uani 0.376(7) 1 d PDU C 5
H1PB H 0.8056 0.1874 0.2068 0.055 Uiso 0.376(7) 1 calc PR C 5
C2P C 0.6543(15) 0.1619(5) 0.2994(11) 0.052(3) Uani 0.376(7) 1 d PDU C 5
H2PA H 0.6072 0.1366 0.2450 0.062 Uiso 0.376(7) 1 calc PR C 5
C3P C 0.6041(16) 0.1680(5) 0.3997(11) 0.043(4) Uani 0.376(7) 1 d PDU C 5
C4P C 0.6710(7) 0.2041(2) 0.4785(6) 0.0353(17) Uani 0.376(7) 1 d PDU C 5
H4PA H 0.6382 0.2084 0.5483 0.042 Uiso 0.376(7) 1 calc PR C 5
C5P C 0.7870(7) 0.2345(3) 0.4561(6) 0.0297(15) Uani 0.376(7) 1 d PDU C 5
H5PA H 0.8350 0.2604 0.5089 0.036 Uiso 0.376(7) 1 calc PR C 5
C6P C 0.4707(14) 0.1337(5) 0.4236(9) 0.0697(15) Uani 0.376(7) 1 d PDU C 5
H6PA H 0.4368 0.1094 0.3593 0.105 Uiso 0.376(7) 1 calc PR C 5
H6PB H 0.3954 0.1601 0.4360 0.105 Uiso 0.376(7) 1 calc PR C 5
H6PC H 0.4969 0.1102 0.4904 0.105 Uiso 0.376(7) 1 calc PR C 5
N01P N 0.8252(10) 0.2364(5) 0.3476(6) 0.038(2) Uani 0.624(7) 1 d PDU C 6
C01P C 0.8068(9) 0.1850(4) 0.3009(7) 0.0468(19) Uani 0.624(7) 1 d PDU C 6
H01B H 0.8771 0.1738 0.2576 0.056 Uiso 0.624(7) 1 calc PR C 6
C02P C 0.7010(7) 0.1459(3) 0.3066(6) 0.0463(16) Uani 0.624(7) 1 d PDU C 6
H02A H 0.7010 0.1106 0.2688 0.056 Uiso 0.624(7) 1 calc PR C 6
C03P C 0.5959(10) 0.1588(4) 0.3676(6) 0.0416(19) Uani 0.624(7) 1 d PDU C 6
C04P C 0.6055(6) 0.2110(3) 0.4182(5) 0.0499(14) Uani 0.624(7) 1 d PDU C 6
H04A H 0.5355 0.2228 0.4613 0.060 Uiso 0.624(7) 1 calc PR C 6
C05P C 0.7171(6) 0.24625(19) 0.4061(4) 0.0477(14) Uani 0.624(7) 1 d PDU C 6
H05A H 0.7186 0.2817 0.4432 0.057 Uiso 0.624(7) 1 calc PR C 6
C06P C 0.4799(8) 0.1192(3) 0.3777(5) 0.0697(15) Uani 0.624(7) 1 d PDU C 6
H06A H 0.4936 0.0844 0.3368 0.105 Uiso 0.624(7) 1 calc PR C 6
H06B H 0.3891 0.1365 0.3461 0.105 Uiso 0.624(7) 1 calc PR C 6
H06C H 0.4795 0.1104 0.4568 0.105 Uiso 0.624(7) 1 calc PR C 6
N11P N 0.2841(5) 0.19202(17) 0.6068(3) 0.0383(11) Uani 0.508(4) 1 d PDU D 7
C11P C 0.1884(5) 0.1909(2) 0.5132(4) 0.0421(12) Uani 0.508(4) 1 d PDU D 7
H11B H 0.1810 0.2230 0.4654 0.051 Uiso 0.508(4) 1 calc PR D 7
C12P C 0.1002(5) 0.1456(2) 0.4829(4) 0.0419(12) Uani 0.508(4) 1 d PDU D 7
H12A H 0.0362 0.1467 0.4145 0.050 Uiso 0.508(4) 1 calc PR D 7
C13P C 0.1040(5) 0.0985(2) 0.5513(4) 0.0369(12) Uani 0.508(4) 1 d PDU D 7
C14P C 0.2046(9) 0.0996(4) 0.6462(7) 0.039(2) Uani 0.508(4) 1 d PDU D 7
H14A H 0.2147 0.0682 0.6957 0.047 Uiso 0.508(4) 1 calc PR D 7
C15P C 0.2899(10) 0.1459(3) 0.6693(7) 0.0381(19) Uani 0.508(4) 1 d PDU D 7
H15P H 0.3585 0.1449 0.7352 0.046 Uiso 0.508(4) 1 calc PR D 7
C16P C 0.0022(7) 0.0496(3) 0.5263(5) 0.0525(15) Uani 0.508(4) 1 d PDU D 7
H16R H -0.0630 0.0573 0.4570 0.079 Uiso 0.508(4) 1 calc PR D 7
H16S H -0.0521 0.0449 0.5882 0.079 Uiso 0.508(4) 1 calc PR D 7
H16T H 0.0557 0.0150 0.5175 0.079 Uiso 0.508(4) 1 calc PR D 7
N21P N 0.2138(5) 0.1732(2) 0.6453(3) 0.0399(12) Uani 0.492(4) 1 d PDU D 8
C21P C 0.0754(5) 0.1801(2) 0.6009(4) 0.0399(12) Uani 0.492(4) 1 d PDU D 8
H21P H 0.0399 0.2176 0.5907 0.048 Uiso 0.492(4) 1 calc PR D 8
C22P C -0.0167(5) 0.1362(2) 0.5697(4) 0.0414(13) Uani 0.492(4) 1 d PDU D 8
H22A H -0.1125 0.1439 0.5385 0.050 Uiso 0.492(4) 1 calc PR D 8
C23P C 0.0303(6) 0.0805(3) 0.5837(4) 0.0369(12) Uani 0.492(4) 1 d PDU D 8
C24P C 0.1702(8) 0.0734(3) 0.6319(7) 0.0390(18) Uani 0.492(4) 1 d PDU D 8
H24A H 0.2067 0.0363 0.6466 0.047 Uiso 0.492(4) 1 calc PR D 8
C25P C 0.2571(10) 0.1191(4) 0.6586(7) 0.034(2) Uani 0.492(4) 1 d PDU D 8
H25A H 0.3538 0.1122 0.6882 0.041 Uiso 0.492(4) 1 calc PR D 8
C26P C -0.0709(7) 0.0319(3) 0.5520(5) 0.0561(16) Uani 0.492(4) 1 d PDU D 8
H26A H -0.0201 -0.0040 0.5669 0.084 Uiso 0.492(4) 1 calc PR D 8
H26B H -0.1096 0.0344 0.4721 0.084 Uiso 0.492(4) 1 calc PR D 8
H26C H -0.1486 0.0339 0.5962 0.084 Uiso 0.492(4) 1 calc PR D 8
O1W O 0.1837(8) 0.2013(3) 0.2723(6) 0.0656(19) Uani 0.28 1 d PU E 9
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 115.5(8) . . ?
C4 N3 C5 131.7(4) . . ?
N1 C1 C7 109.0(4) . . ?
N1 C1 C2 108.2(4) . . ?
C7 C1 C2 110.0(6) . . ?
O1 C2 N2 120.2(13) . . ?
O1 C2 C1 124.8(13) . . ?
N2 C2 C1 114.8(6) . . ?
N2 C3 C4 103.3(7) . . ?
N2 C3 C11 118(2) . . ?
C4 C3 C11 94.5(9) . . ?
O2 C4 N3 119.4(5) . . ?
O2 C4 C3 119.0(8) . . ?
N3 C4 C3 120.0(8) . . ?
N3 C5 C6 107.7(4) . . ?
N3 C5 C15 108.6(3) . . ?
C6 C5 C15 111.6(4) . . ?
O4 C6 O3 124.7(6) . . ?
O4 C6 C5 116.8(5) . . ?
O3 C6 C5 118.5(6) . . ?
C1 C7 C8 115.2(5) . . ?
C9 C8 C7 113.2(5) . . ?
C9 C8 C10 108.9(4) . . ?
C7 C8 C10 106.0(5) . . ?
C12 C11 C3 106.7(11) . . ?
C11 C12 C14 126(2) . . ?
C11 C12 C13 101.0(11) . . ?
C14 C12 C13 118.8(10) . . ?
C16 C15 C5 117.6(3) . . ?
C15 C16 C17 112.2(3) . . ?
C15 C16 C18 107.6(3) . . ?
C17 C16 C18 111.4(3) . . ?
C2A N2A C3A 127.1(11) . . ?
C4A N3A C5A 112.9(5) . . ?
N1A C1A C2A 106.3(5) . . ?
N1A C1A C7A 108.2(5) . . ?
C2A C1A C7A 113.2(7) . . ?
O1A C2A N2A 130.5(18) . . ?
O1A C2A C1A 114.3(17) . . ?
N2A C2A C1A 115.0(7) . . ?
N2A C3A C4A 113.2(9) . . ?
N2A C3A C11A 102(2) . . ?
C4A C3A C11A 125.3(11) . . ?
O2A C4A N3A 129.0(7) . . ?
O2A C4A C3A 122.1(10) . . ?
N3A C4A C3A 103.7(8) . . ?
N3A C5A C15A 114.6(4) . . ?
N3A C5A C6A 106.7(5) . . ?
C15A C5A C6A 114.4(4) . . ?
O3A C6A O4A 126.0(7) . . ?
O3A C6A C5A 118.4(8) . . ?
O4A C6A C5A 115.7(7) . . ?
C1A C7A C8A 119.8(6) . . ?
C9A C8A C10A 108.8(5) . . ?
C9A C8A C7A 112.7(7) . . ?
C10A C8A C7A 110.0(6) . . ?
C12A C11A C3A 124.7(14) . . ?
C11A C12A C14A 96(3) . . ?
C11A C12A C13A 118.1(13) . . ?
C14A C12A C13A 101.2(11) . . ?
C16A C15A C5A 117.1(4) . . ?
C18A C16A C17A 110.8(5) . . ?
C18A C16A C15A 109.3(5) . . ?
C17A C16A C15A 113.5(4) . . ?
C22 N22 C23 123.6(14) . . ?
C24 N23 C25 119.5(14) . . ?
N21 C21 C22 112.2(14) . . ?
N21 C21 C27 96.8(11) . . ?
C22 C21 C27 115.5(8) . . ?
O21 C22 N22 129.5(16) . . ?
O21 C22 C21 118.1(16) . . ?
N22 C22 C21 111.3(12) . . ?
N22 C23 C24 107.6(13) . . ?
N22 C23 C31 105.1(13) . . ?
C24 C23 C31 112.8(9) . . ?
O22 C24 N23 127.3(13) . . ?
O22 C24 C23 121.8(11) . . ?
N23 C24 C23 110.1(8) . . ?
N23 C25 C35 121.1(17) . . ?
N23 C25 C26 108.9(12) . . ?
C35 C25 C26 103.1(5) . . ?
O24 C26 O23 120.0(11) . . ?
O24 C26 C25 121.1(10) . . ?
O23 C26 C25 118.7(9) . . ?
C28 C27 C21 113.4(8) . . ?
C29 C28 C27 113.5(5) . . ?
C29 C28 C30 112.7(6) . . ?
C27 C28 C30 109.2(5) . . ?
C23 C31 C32 113.6(7) . . ?
C33 C32 C34 109.3(5) . . ?
C33 C32 C31 110.3(6) . . ?
C34 C32 C31 112.6(9) . . ?
C36 C35 C25 114.5(4) . . ?
C35 C36 C37 111.0(4) . . ?
C35 C36 C38 108.3(4) . . ?
C37 C36 C38 110.7(4) . . ?
C22A N22A C23A 124.6(14) . . ?
C24A N23A C25A 127.5(15) . . ?
C22A C21A C27A 103.3(7) . . ?
C22A C21A N21A 107.0(13) . . ?
C27A C21A N21A 120.6(12) . . ?
O21A C22A N22A 121.0(15) . . ?
O21A C22A C21A 123.1(16) . . ?
N22A C22A C21A 115.6(11) . . ?
N22A C23A C24A 105.4(12) . . ?
N22A C23A C31A 114.7(13) . . ?
C24A C23A C31A 107.6(8) . . ?
O22A C24A N23A 121.1(14) . . ?
O22A C24A C23A 117.6(12) . . ?
N23A C24A C23A 120.5(9) . . ?
N23A C25A C26A 108.7(12) . . ?
N23A C25A C35A 100.4(18) . . ?
C26A C25A C35A 116.3(6) . . ?
O23A C26A O24A 130.8(10) . . ?
O23A C26A C25A 116.9(9) . . ?
O24A C26A C25A 112.2(9) . . ?
C28A C27A C21A 118.2(8) . . ?
C29A C28A C27A 112.2(5) . . ?
C29A C28A C30A 109.9(6) . . ?
C27A C28A C30A 107.3(5) . . ?
C23A C31A C32A 116.9(7) . . ?
C34A C32A C33A 110.4(5) . . ?
C34A C32A C31A 109.3(6) . . ?
C33A C32A C31A 112.0(8) . . ?
C36A C35A C25A 117.5(6) . . ?
C37A C36A C38A 109.9(4) . . ?
C37A C36A C35A 111.5(5) . . ?
C38A C36A C35A 111.6(4) . . ?
C5P N1P C1P 127.5(15) . . ?
N1P C1P C2P 114.3(16) . . ?
C1P C2P C3P 122.2(14) . . ?
C4P C3P C2P 119.4(15) . . ?
C4P C3P C6P 120.0(12) . . ?
C2P C3P C6P 120.6(11) . . ?
C3P C4P C5P 119.5(10) . . ?
N1P C5P C4P 117.2(9) . . ?
C01P N01P C05P 108.4(10) . . ?
N01P C01P C02P 129.6(10) . . ?
C03P C02P C01P 118.7(9) . . ?
C02P C03P C04P 115.9(9) . . ?
C02P C03P C06P 121.8(8) . . ?
C04P C03P C06P 122.4(8) . . ?
C03P C04P C05P 119.7(6) . . ?
N01P C05P C04P 127.8(6) . . ?
C15P N11P C11P 115.4(5) . . ?
N11P C11P C12P 123.2(4) . . ?
C11P C12P C13P 120.6(4) . . ?
C14P C13P C12P 115.6(6) . . ?
C14P C13P C16P 121.6(6) . . ?
C12P C13P C16P 122.7(5) . . ?
C15P C14P C13P 120.1(9) . . ?
N11P C15P C14P 124.9(9) . . ?
C25P N21P C21P 115.0(6) . . ?
N21P C21P C22P 124.2(5) . . ?
C21P C22P C23P 120.0(5) . . ?
C24P C23P C22P 116.0(6) . . ?
C24P C23P C26P 123.6(6) . . ?
C22P C23P C26P 120.4(5) . . ?
C25P C24P C23P 120.9(8) . . ?
N21P C25P C24P 123.9(8) . . ?
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
N1 C1 1.466(6) . ?
N2 C2 1.334(8) . ?
N2 C3 1.473(10) . ?
N3 C4 1.437(6) . ?
N3 C5 1.457(6) . ?
O1 C2 1.33(3) . ?
O2 C4 1.249(9) . ?
O3 C6 1.241(10) . ?
O4 C6 1.236(9) . ?
C1 C7 1.527(4) . ?
C1 C2 1.528(4) . ?
C3 C4 1.525(4) . ?
C3 C11 1.545(5) . ?
C5 C6 1.543(4) . ?
C5 C15 1.551(4) . ?
C7 C8 1.540(4) . ?
C8 C9 1.537(4) . ?
C8 C10 1.542(4) . ?
C11 C12 1.538(5) . ?
C12 C14 1.542(5) . ?
C12 C13 1.551(5) . ?
C15 C16 1.525(4) . ?
C16 C17 1.526(4) . ?
C16 C18 1.532(4) . ?
N1A C1A 1.504(7) . ?
N2A C2A 1.346(9) . ?
N2A C3A 1.483(11) . ?
N3A C4A 1.317(7) . ?
N3A C5A 1.470(7) . ?
O1A C2A 1.11(4) . ?
O2A C4A 1.207(11) . ?
O3A C6A 1.266(13) . ?
O4A C6A 1.268(12) . ?
C1A C2A 1.531(4) . ?
C1A C7A 1.535(5) . ?
C3A C4A 1.534(5) . ?
C3A C11A 1.545(5) . ?
C5A C15A 1.540(4) . ?
C5A C6A 1.543(4) . ?
C7A C8A 1.544(5) . ?
C8A C9A 1.537(4) . ?
C8A C10A 1.544(5) . ?
C11A C12A 1.539(5) . ?
C12A C14A 1.540(5) . ?
C12A C13A 1.549(5) . ?
C15A C16A 1.535(5) . ?
C16A C18A 1.530(5) . ?
C16A C17A 1.531(4) . ?
N21 C21 1.42(3) . ?
N22 C22 1.341(11) . ?
N22 C23 1.420(10) . ?
N23 C24 1.351(12) . ?
N23 C25 1.467(11) . ?
O21 C22 1.18(3) . ?
O22 C24 1.26(2) . ?
O23 C26 1.246(10) . ?
O24 C26 1.242(10) . ?
C21 C22 1.536(4) . ?
C21 C27 1.543(5) . ?
C23 C24 1.530(4) . ?
C23 C31 1.536(4) . ?
C25 C35 1.534(4) . ?
C25 C26 1.537(4) . ?
C27 C28 1.534(4) . ?
C28 C29 1.533(5) . ?
C28 C30 1.538(5) . ?
C31 C32 1.541(5) . ?
C32 C33 1.528(5) . ?
C32 C34 1.535(5) . ?
C35 C36 1.521(4) . ?
C36 C37 1.527(4) . ?
C36 C38 1.532(4) . ?
N21A C21A 1.56(3) . ?
N22A C22A 1.351(11) . ?
N22A C23A 1.503(10) . ?
N23A C24A 1.346(11) . ?
N23A C25A 1.448(11) . ?
O21A C22A 1.29(3) . ?
O22A C24A 1.20(2) . ?
O23A C26A 1.246(10) . ?
O24A C26A 1.272(9) . ?
C21A C22A 1.529(4) . ?
C21A C27A 1.538(5) . ?
C23A C24A 1.531(4) . ?
C23A C31A 1.535(4) . ?
C25A C26A 1.543(4) . ?
C25A C35A 1.552(4) . ?
C27A C28A 1.537(4) . ?
C28A C29A 1.531(5) . ?
C28A C30A 1.539(5) . ?
C31A C32A 1.540(5) . ?
C32A C34A 1.527(5) . ?
C32A C33A 1.535(5) . ?
C35A C36A 1.533(4) . ?
C36A C37A 1.527(4) . ?
C36A C38A 1.531(4) . ?
N1P C5P 1.329(11) . ?
N1P C1P 1.338(12) . ?
C1P C2P 1.372(13) . ?
C2P C3P 1.378(12) . ?
C3P C4P 1.363(12) . ?
C3P C6P 1.57(2) . ?
C4P C5P 1.379(7) . ?
N01P C01P 1.340(8) . ?
N01P C05P 1.358(9) . ?
C01P C02P 1.378(8) . ?
C02P C03P 1.369(9) . ?
C03P C04P 1.374(8) . ?
C03P C06P 1.468(14) . ?
C04P C05P 1.376(6) . ?
N11P C15P 1.322(9) . ?
N11P C11P 1.340(5) . ?
C11P C12P 1.376(7) . ?
C12P C13P 1.383(7) . ?
C13P C14P 1.377(10) . ?
C13P C16P 1.509(8) . ?
C14P C15P 1.367(9) . ?
N21P C25P 1.347(9) . ?
N21P C21P 1.355(6) . ?
C21P C22P 1.373(7) . ?
C22P C23P 1.394(7) . ?
C23P C24P 1.380(9) . ?
C23P C26P 1.511(9) . ?
C24P C25P 1.369(10) . ?
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 133.0(6) . . . . ?
N2 C3 C4 N3 123.5(9) . . . . ?
N3 C5 C6 O3 -30.8(7) . . . . ?
N3 C5 C6 O4 149.9(5) . . . . ?
C2 N2 C3 C4 -140.5(9) . . . . ?
C4 N3 C5 C6 -133.2(5) . . . . ?
C1 C2 N2 C3 172.8(8) . . . . ?
C3 C4 N3 C5 -174.9(7) . . . . ?
N1A C1A C2A N2A 130.4(8) . . . . ?
N2A C3A C4A N3A 155.6(14) . . . . ?
N3A C5A C6A O3A -12.6(7) . . . . ?
N3A C5A C6A O4A 168.8(6) . . . . ?
C2A N2A C3A C4A -115.9(14) . . . . ?
C4A N3A C5A C6A -170.4(5) . . . . ?
C1A C2A N2A C3A 162.8(9) . . . . ?
C3A C4A N3A C5A 159.1(10) . . . . ?
N21 C21 C22 N22 145.9(19) . . . . ?
N22 C23 C24 N23 134(2) . . . . ?
N23 C25 C26 O23 -9.4(18) . . . . ?
N23 C25 C26 O24 175.8(19) . . . . ?
C22 N22 C23 C24 -129(2) . . . . ?
C24 N23 C25 C26 -150(3) . . . . ?
C21 C22 N22 C23 164(2) . . . . ?
C23 C24 N23 C25 -178(2) . . . . ?
N21A C21A C22A N22A 122(2) . . . . ?
N22A C23A C24A N23A 121(2) . . . . ?
N23A C25A C26A O23A 3(2) . . . . ?
N23A C25A C26A O24A -179.7(19) . . . . ?
C22A N22A C23A C24A -113(3) . . . . ?
C24A N23A C25A C26A -137(3) . . . . ?
C21A C22A N22A C23A 173(2) . . . . ?
C23A C24A N23A C25A 171(2) . . . . ?
