#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:41:13 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 293207 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/31/7063134.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_7063134
loop_
_publ_author_name
'Bakija, Marija'
'Perić, Berislav'
'Kirin, Srećko I.'
_publ_section_title
;
 Oxazoline amino acid bioconjugates: one-pot synthesis and analysis of
 supramolecular interactions
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8702
_journal_page_last               8719
_journal_paper_doi               10.1039/D4NJ00995A
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C37 H37 N3 O8'
_chemical_formula_sum            'C37 H37 N3 O8'
_chemical_formula_weight         651.69
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8640(2)
_cell_length_b                   18.8640(2)
_cell_length_c                   19.6976(4)
_cell_measurement_reflns_used    2344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.7960
_cell_measurement_theta_min      3.9880
_cell_volume                     7009.40(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), Mercury (C. F. Macrae et al., 2020)
;
_computing_publication_material
;
'SHELXL-2018/3 (Sheldrick, 2018), CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22636
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.839
_diffrn_reflns_theta_min         3.244
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 1358 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7226
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1592P)²+0.1723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2386
_refine_ls_wR_factor_ref         0.2762
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4601
_reflns_number_total             7226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00995a6.cif
_cod_data_source_block           3t3
_cod_depositor_comments
'Adding full bibliography for 7063124--7063134.cif.'
_cod_original_cell_volume        7009.4(2)
_cod_database_code               7063134
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0547(2) 0.2921(3) 0.4924(2) 0.0681(11) Uani 1 1 d . . . . .
C2 C 0.1162(3) 0.2653(3) 0.4625(3) 0.0710(11) Uani 1 1 d . . . . .
H2 H 0.136207 0.223551 0.478618 0.085 Uiso 1 1 calc R U . . .
C3 C 0.1475(3) 0.3010(3) 0.4086(2) 0.0666(10) Uani 1 1 d . . . . .
C4 C 0.1185(3) 0.3646(3) 0.3861(2) 0.0689(11) Uani 1 1 d . . . . .
H4 H 0.138893 0.388046 0.349505 0.083 Uiso 1 1 calc R U . . .
C5 C 0.0595(3) 0.3933(3) 0.4176(2) 0.0707(12) Uani 1 1 d . . . . .
C6 C 0.0265(3) 0.3556(3) 0.4688(2) 0.0705(11) Uani 1 1 d . . . . .
H6 H -0.015103 0.372989 0.487784 0.085 Uiso 1 1 calc R U . . .
CC1 C 0.0158(3) 0.2564(3) 0.5488(3) 0.0731(12) Uani 1 1 d . . . . .
OC1 O -0.04908(19) 0.2605(2) 0.5505(2) 0.0899(11) Uani 1 1 d . . . . .
NP1 N 0.0527(2) 0.2215(3) 0.5957(3) 0.0865(13) Uani 1 1 d D . . . .
HP1 H 0.0984(14) 0.224(3) 0.599(3) 0.076(16) Uiso 1 1 d D . . . .
C1P1 C 0.0172(3) 0.1948(3) 0.6558(3) 0.0867(15) Uani 1 1 d . . . . .
H1P1 H -0.027586 0.172813 0.642085 0.104 Uiso 1 1 calc R U . . .
C2P1 C 0.0009(4) 0.2568(4) 0.7040(4) 0.0944(17) Uani 1 1 d . . . . .
C3P1 C 0.0610(5) 0.1407(4) 0.6925(4) 0.104(2) Uani 1 1 d . . . . .
H3PB H 0.109054 0.158366 0.697012 0.124 Uiso 1 1 calc R U . A 1
H3PA H 0.041969 0.134390 0.737900 0.124 Uiso 1 1 calc R U . A 1
C4PA C 0.0630(6) 0.0713(6) 0.6582(7) 0.107(2) Uani 0.550(16) 1 d G U P B 1
C5PA C 0.0033(5) 0.0295(8) 0.6476(11) 0.165(10) Uani 0.550(16) 1 d G U P B 1
H5PA H -0.041285 0.046379 0.659446 0.198 Uiso 0.550(16) 1 calc R U P B 1
C6PA C 0.0104(6) -0.0376(8) 0.6193(12) 0.205(15) Uani 0.550(16) 1 d G U P B 1
H6PA H -0.029442 -0.065662 0.612218 0.246 Uiso 0.550(16) 1 calc R U P B 1
C7PA C 0.0772(8) -0.0629(6) 0.6016(9) 0.186(6) Uani 0.550(16) 1 d G U P B 1
H7PA H 0.081901 -0.107824 0.582696 0.224 Uiso 0.550(16) 1 calc R U P B 1
C8PA C 0.1368(6) -0.0210(6) 0.6122(9) 0.139(7) Uani 0.550(16) 1 d G U P B 1
H8PA H 0.181403 -0.037946 0.600401 0.166 Uiso 0.550(16) 1 calc R U P B 1
C9PA C 0.1297(5) 0.0461(5) 0.6405(8) 0.123(6) Uani 0.550(16) 1 d G U P B 1
H9PA H 0.169562 0.074096 0.647629 0.148 Uiso 0.550(16) 1 calc R U P B 1
C4PB C 0.0659(11) 0.0646(7) 0.6547(8) 0.107(2) Uani 0.450(16) 1 d G U P B 2
C5PB C 0.0441(14) 0.0072(9) 0.6938(7) 0.167(12) Uani 0.450(16) 1 d G U P B 2
H5PB H 0.029711 0.014152 0.738458 0.201 Uiso 0.450(16) 1 calc R U P B 2
C6PB C 0.0437(14) -0.0606(7) 0.6661(11) 0.171(10) Uani 0.450(16) 1 d G U P B 2
H6PB H 0.029124 -0.098953 0.692208 0.205 Uiso 0.450(16) 1 calc R U P B 2
C7PB C 0.0652(11) -0.0710(7) 0.5993(12) 0.186(6) Uani 0.450(16) 1 d G U P B 2
H7PB H 0.064949 -0.116318 0.580770 0.224 Uiso 0.450(16) 1 calc R U P B 2
C8PB C 0.0870(16) -0.0136(11) 0.5603(9) 0.196(15) Uani 0.450(16) 1 d G U P B 2
H8PB H 0.101363 -0.020580 0.515581 0.236 Uiso 0.450(16) 1 calc R U P B 2
C9PB C 0.0874(15) 0.0541(9) 0.5880(9) 0.216(18) Uani 0.450(16) 1 d G U P B 2
H9PB H 0.101952 0.092526 0.561830 0.260 Uiso 0.450(16) 1 calc R U P B 2
O1P1 O 0.0310(4) 0.3101(4) 0.7053(5) 0.158(3) Uani 1 1 d . . . . .
O2P1 O -0.0563(4) 0.2439(3) 0.7415(3) 0.127(2) Uani 1 1 d . . . . .
CMP1 C -0.0756(6) 0.2978(6) 0.7931(4) 0.136(3) Uani 1 1 d . . . . .
HMPB H -0.078699 0.343488 0.771867 0.205 Uiso 1 1 calc R U . . .
HMPC H -0.040013 0.298928 0.827905 0.205 Uiso 1 1 calc R U . . .
HMPA H -0.120553 0.285824 0.812828 0.205 Uiso 1 1 calc R U . . .
CC2 C 0.2114(3) 0.2670(3) 0.3765(3) 0.0728(12) Uani 1 1 d . . . . .
OC2 O 0.2259(2) 0.2044(2) 0.3884(3) 0.0956(13) Uani 1 1 d . . . . .
NP2 N 0.2508(3) 0.3070(2) 0.3363(3) 0.0876(14) Uani 1 1 d D . . . .
HP2 H 0.240(4) 0.3502(17) 0.338(4) 0.10(2) Uiso 1 1 d D . . . .
C1P2 C 0.3118(4) 0.2812(3) 0.2985(4) 0.104(2) Uani 1 1 d . . . . .
H1P2 H 0.316008 0.229935 0.305201 0.124 Uiso 1 1 calc R U . . .
C2P2 C 0.3794(4) 0.3170(4) 0.3236(6) 0.114(3) Uani 1 1 d . . . . .
C3P2 C 0.3046(5) 0.2964(5) 0.2232(5) 0.128(3) Uani 1 1 d . . . . .
H3PD H 0.309095 0.346996 0.215844 0.154 Uiso 1 1 calc R U . . .
H3PC H 0.343083 0.273217 0.199265 0.154 Uiso 1 1 calc R U . . .
C4P2 C 0.2356(4) 0.2718(4) 0.1939(4) 0.127(3) Uani 1 1 d G . . . .
C5P2 C 0.2189(6) 0.2001(4) 0.1913(5) 0.182(5) Uani 1 1 d G . . . .
H5P2 H 0.250153 0.166757 0.209144 0.218 Uiso 1 1 calc R U . . .
C6P2 C 0.1556(7) 0.1781(5) 0.1620(6) 0.239(9) Uani 1 1 d G . . . .
H6P2 H 0.144466 0.130104 0.160198 0.287 Uiso 1 1 calc R U . . .
C7P2 C 0.1090(5) 0.2279(8) 0.1353(6) 0.257(9) Uani 1 1 d G . . . .
H7P2 H 0.066607 0.213159 0.115634 0.309 Uiso 1 1 calc R U . . .
C8P2 C 0.1256(5) 0.2996(7) 0.1379(6) 0.257(9) Uani 1 1 d G . . . .
H8P2 H 0.094436 0.332866 0.120015 0.308 Uiso 1 1 calc R U . . .
C9P2 C 0.1890(6) 0.3215(4) 0.1672(5) 0.182(5) Uani 1 1 d G . . . .
H9P2 H 0.200123 0.369521 0.168961 0.219 Uiso 1 1 calc R U . . .
O1P2 O 0.3813(4) 0.3552(4) 0.3724(5) 0.150(3) Uani 1 1 d . . . . .
O2P2 O 0.4350(3) 0.3010(4) 0.2871(5) 0.169(3) Uani 1 1 d . . . . .
CMP2 C 0.5028(6) 0.3289(8) 0.3105(11) 0.222(8) Uani 1 1 d . . . . .
HMPD H 0.525101 0.354774 0.274301 0.333 Uiso 1 1 calc R U . . .
HMPE H 0.532908 0.290403 0.324080 0.333 Uiso 1 1 calc R U . . .
HMPF H 0.495143 0.359949 0.348371 0.333 Uiso 1 1 calc R U . . .
CC3 C 0.0329(3) 0.4653(3) 0.3950(2) 0.0807(14) Uani 1 1 d . . . . .
OC3 O 0.0409(2) 0.4867(3) 0.33711(18) 0.0964(13) Uani 1 1 d . . . . .
NB N 0.0011(3) 0.5031(3) 0.4432(2) 0.0896(14) Uani 1 1 d D . . . .
HB H -0.002(3) 0.484(3) 0.4824(18) 0.084(17) Uiso 1 1 d D . . . .
C1B C -0.0261(5) 0.5754(4) 0.4335(4) 0.105(2) Uani 1 1 d . . . . .
H1B H -0.020485 0.588799 0.385751 0.126 Uiso 1 1 calc R U . . .
C2B C 0.0169(5) 0.6262(4) 0.4776(6) 0.132(3) Uani 1 1 d . . . . .
H2BA H -0.006450 0.671950 0.479019 0.158 Uiso 1 1 calc R U . . .
H2BB H 0.019279 0.607926 0.523601 0.158 Uiso 1 1 calc R U . . .
C3B C -0.1053(3) 0.5793(4) 0.4525(3) 0.122(3) Uani 1 1 d G . . . .
C4B C -0.1421(4) 0.6389(4) 0.4307(4) 0.195(7) Uani 1 1 d G . . . .
H4B H -0.119667 0.672405 0.403512 0.234 Uiso 1 1 calc R U . . .
C5B C -0.2125(4) 0.6486(5) 0.4496(5) 0.195(6) Uani 1 1 d G . . . .
H5B H -0.237089 0.688475 0.434974 0.234 Uiso 1 1 calc R U . . .
C6B C -0.2460(3) 0.5985(6) 0.4902(5) 0.184(5) Uani 1 1 d G . . . .
H6B H -0.293102 0.604990 0.502816 0.221 Uiso 1 1 calc R U . . .
C7B C -0.2092(3) 0.5389(5) 0.5120(5) 0.197(6) Uani 1 1 d G . . . .
H7B H -0.231693 0.505435 0.539196 0.237 Uiso 1 1 calc R U . . .
C8B C -0.1389(3) 0.5293(4) 0.4932(4) 0.147(4) Uani 1 1 d G . . . .
H8B H -0.114271 0.489365 0.507736 0.176 Uiso 1 1 calc R U . . .
OB O 0.0878(4) 0.6345(4) 0.4510(7) 0.184(4) Uani 1 1 d . . . . .
HOB H 0.102179 0.596217 0.436891 0.276 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C6 C1 C2 119.1(4) . . ?
C6 C1 CC1 116.8(4) . . ?
C2 C1 CC1 124.1(5) . . ?
C3 C2 C1 120.1(5) . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 CC2 117.2(4) . . ?
C4 C3 CC2 123.3(4) . . ?
C5 C4 C3 120.8(4) . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 CC3 121.8(5) . . ?
C4 C5 CC3 119.1(4) . . ?
C5 C6 C1 121.0(5) . . ?
OC1 CC1 NP1 122.4(5) . . ?
OC1 CC1 C1 118.8(5) . . ?
NP1 CC1 C1 118.8(4) . . ?
CC1 NP1 C1P1 119.7(5) . . ?
NP1 C1P1 C3P1 112.1(6) . . ?
NP1 C1P1 C2P1 109.4(5) . . ?
C3P1 C1P1 C2P1 109.3(6) . . ?
O1P1 C2P1 O2P1 123.1(8) . . ?
O1P1 C2P1 C1P1 125.3(7) . . ?
O2P1 C2P1 C1P1 111.4(6) . . ?
C4PA C3P1 C1P1 113.4(8) . . ?
C5PA C4PA C9PA 120.0 . . ?
C5PA C4PA C3P1 123.6(8) . . ?
C9PA C4PA C3P1 116.2(8) . . ?
C4PA C5PA C6PA 120.0 . . ?
C7PA C6PA C5PA 120.0 . . ?
C6PA C7PA C8PA 120.0 . . ?
C7PA C8PA C9PA 120.0 . . ?
C8PA C9PA C4PA 120.0 . . ?
C5PB C4PB C9PB 120.0 . . ?
C4PB C5PB C6PB 120.0 . . ?
C7PB C6PB C5PB 120.0 . . ?
C6PB C7PB C8PB 120.0 . . ?
C9PB C8PB C7PB 120.0 . . ?
C8PB C9PB C4PB 120.0 . . ?
C2P1 O2P1 CMP1 117.0(7) . . ?
OC2 CC2 NP2 122.4(5) . . ?
OC2 CC2 C3 120.3(4) . . ?
NP2 CC2 C3 117.4(4) . . ?
CC2 NP2 C1P2 124.1(5) . . ?
NP2 C1P2 C3P2 111.5(6) . . ?
NP2 C1P2 C2P2 110.4(7) . . ?
C3P2 C1P2 C2P2 108.0(7) . . ?
O1P2 C2P2 O2P2 123.7(10) . . ?
O1P2 C2P2 C1P2 123.3(7) . . ?
O2P2 C2P2 C1P2 113.0(10) . . ?
C4P2 C3P2 C1P2 113.4(7) . . ?
C5P2 C4P2 C9P2 120.0 . . ?
C5P2 C4P2 C3P2 120.8(7) . . ?
C9P2 C4P2 C3P2 119.1(7) . . ?
C6P2 C5P2 C4P2 120.0 . . ?
C5P2 C6P2 C7P2 120.0 . . ?
C8P2 C7P2 C6P2 120.0 . . ?
C9P2 C8P2 C7P2 120.0 . . ?
C8P2 C9P2 C4P2 120.0 . . ?
C2P2 O2P2 CMP2 116.5(11) . . ?
OC3 CC3 NB 123.1(6) . . ?
OC3 CC3 C5 122.1(5) . . ?
NB CC3 C5 114.9(4) . . ?
CC3 NB C1B 124.2(5) . . ?
NB C1B C2B 108.8(7) . . ?
NB C1B C3B 110.6(6) . . ?
C2B C1B C3B 110.3(7) . . ?
OB C2B C1B 110.8(10) . . ?
C4B C3B C8B 120.0 . . ?
C4B C3B C1B 116.6(5) . . ?
C8B C3B C1B 123.3(5) . . ?
C3B C4B C5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C7B C8B C3B 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
C1 C6 1.390(7) . ?
C1 C2 1.396(7) . ?
C1 CC1 1.492(7) . ?
C2 C3 1.388(7) . ?
C3 C4 1.391(7) . ?
C3 CC2 1.505(7) . ?
C4 C5 1.383(7) . ?
C5 C6 1.382(7) . ?
C5 CC3 1.515(8) . ?
CC1 OC1 1.226(6) . ?
CC1 NP1 1.330(7) . ?
NP1 C1P1 1.451(7) . ?
C1P1 C3P1 1.499(10) . ?
C1P1 C2P1 1.538(10) . ?
C2P1 O1P1 1.154(9) . ?
C2P1 O2P1 1.331(9) . ?
C3P1 C4PA 1.473(12) . ?
C4PA C5PA 1.3900 . ?
C4PA C9PA 1.3900 . ?
C5PA C6PA 1.3900 . ?
C6PA C7PA 1.3900 . ?
C7PA C8PA 1.3900 . ?
C8PA C9PA 1.3900 . ?
C4PB C5PB 1.3900 . ?
C4PB C9PB 1.3900 . ?
C5PB C6PB 1.3900 . ?
C6PB C7PB 1.3900 . ?
C7PB C8PB 1.3900 . ?
C8PB C9PB 1.3900 . ?
O2P1 CMP1 1.482(10) . ?
CC2 OC2 1.236(6) . ?
CC2 NP2 1.320(7) . ?
NP2 C1P2 1.454(8) . ?
C1P2 C3P2 1.516(13) . ?
C1P2 C2P2 1.525(13) . ?
C2P2 O1P2 1.202(13) . ?
C2P2 O2P2 1.307(10) . ?
C3P2 C4P2 1.497(12) . ?
C4P2 C5P2 1.3900 . ?
C4P2 C9P2 1.3900 . ?
C5P2 C6P2 1.3900 . ?
C6P2 C7P2 1.3900 . ?
C7P2 C8P2 1.3900 . ?
C8P2 C9P2 1.3900 . ?
O2P2 CMP2 1.458(16) . ?
CC3 OC3 1.219(6) . ?
CC3 NB 1.331(7) . ?
NB C1B 1.469(8) . ?
C1B C2B 1.527(13) . ?
C1B C3B 1.542(10) . ?
C2B OB 1.445(12) . ?
C3B C4B 1.3900 . ?
C3B C8B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C7B C8B 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
_geom_hbond_publ_flag
NP1 HP1 OC2 0.87(3) 2.01(3) 2.879(6) 177(6) 7_556 yes
NB HB OC3 0.85(3) 2.13(3) 2.967(6) 168(6) 4_455 yes
NP2 HP2 OC1 0.84(3) 2.04(4) 2.813(6) 153(7) 3_554 yes
OB HOB O1P1 0.82 2.09 2.744(10) 136.0 3_554 yes
OB HOB NB 0.82 2.59 2.973(10) 109.7 . yes
