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#$Date: 2024-09-06 03:17:00 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248959.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_7248959
loop_
_publ_author_name
'Prętka, Dominika'
'Marcinkowski, Dawid'
'Siwiak, Agnieszka'
'Kubicki, Maciej'
'Consiglio, Giuseppe'
'Patroniak, Violetta'
'Gorczyński, Adam'
_publ_section_title
;
 Crystal engineering of monometallic lanthanide(iii) supramolecular
 systems within the N3-tridentate hydrazone Schiff-base ligand
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4167
_journal_page_last               4180
_journal_paper_doi               10.1039/D4CE00450G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C12 H17 N8 O10 Pr, 0.5(C H4 O)'
_chemical_formula_sum            'C12.5 H19 N8 O10.5 Pr'
_chemical_formula_weight         590.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-10 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.359(4)
_cell_angle_beta                 97.224(4)
_cell_angle_gamma                100.751(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1238(3)
_cell_length_b                   10.5711(7)
_cell_length_c                   12.6360(5)
_cell_measurement_reflns_used    4339
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.7700
_cell_measurement_theta_min      3.4650
_cell_volume                     1038.18(9)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6734
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.793
_diffrn_reflns_theta_min         3.335
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+1.3066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3893
_reflns_number_total             4006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00450g2.cif
_cod_data_source_block           13
_cod_depositor_comments
'Adding full bibliography for 7248946--7248974.cif.'
_cod_original_formula_sum        'C12.50 H19 N8 O10.50 Pr'
_cod_database_code               7248959
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
Pr1 Pr 0.69568(2) 0.23296(2) 0.70948(2) 0.01151(7) Uani 1 1 d . . . . .
N1A N 0.9553(3) 0.3115(2) 0.61830(18) 0.0141(5) Uani 1 1 d . . . . .
C2A C 1.0382(4) 0.4369(3) 0.6364(2) 0.0136(5) Uani 1 1 d . . . . .
C3A C 1.1766(4) 0.4775(3) 0.5851(2) 0.0186(6) Uani 1 1 d . . . . .
H3A H 1.2306 0.5675 0.5967 0.022 Uiso 1 1 calc R U . . .
C4A C 1.2330(4) 0.3848(3) 0.5178(2) 0.0198(6) Uani 1 1 d . . . . .
H4A H 1.3268 0.4103 0.4824 0.024 Uiso 1 1 calc R U . . .
C5A C 1.1524(4) 0.2538(3) 0.5019(2) 0.0216(6) Uani 1 1 d . . . . .
H5A H 1.1912 0.1879 0.4571 0.026 Uiso 1 1 calc R U . . .
C6A C 1.0152(4) 0.2225(3) 0.5526(2) 0.0188(6) Uani 1 1 d . . . . .
H6A H 0.9587 0.1330 0.5409 0.023 Uiso 1 1 calc R U . . .
N7A N 0.9787(3) 0.5269(2) 0.70609(19) 0.0150(5) Uani 1 1 d . . . . .
C7A C 1.0654(4) 0.6641(3) 0.7404(2) 0.0179(6) Uani 1 1 d . . . . .
H7A3 H 1.0149 0.7169 0.6937 0.027 Uiso 1 1 calc R U . . .
H7A2 H 1.1860 0.6726 0.7347 0.027 Uiso 1 1 calc R U . . .
H7A1 H 1.0536 0.6950 0.8160 0.027 Uiso 1 1 calc R U . . .
N8A N 0.8240(3) 0.4839(2) 0.73410(18) 0.0126(5) Uani 1 1 d . . . . .
C9A C 0.7453(4) 0.5663(3) 0.7812(2) 0.0145(5) Uani 1 1 d . . . . .
H9A H 0.7919 0.6580 0.7973 0.017 Uiso 1 1 calc R U . . .
C10A C 0.5831(4) 0.5124(3) 0.8082(2) 0.0158(6) Uani 1 1 d . . . . .
N11A N 0.4898(3) 0.5821(2) 0.8663(2) 0.0179(5) Uani 1 1 d . . . . .
C11A C 0.5341(5) 0.7221(3) 0.9130(3) 0.0274(7) Uani 1 1 d . . . . .
H11C H 0.6462 0.7431 0.9585 0.041 Uiso 1 1 calc R U . . .
H11B H 0.4493 0.7446 0.9573 0.041 Uiso 1 1 calc R U . . .
H11A H 0.5366 0.7724 0.8544 0.041 Uiso 1 1 calc R U . . .
C12A C 0.3470(4) 0.4960(3) 0.8757(2) 0.0199(6) Uani 1 1 d . . . . .
H12A H 0.2574 0.5159 0.9127 0.024 Uiso 1 1 calc R U . . .
C13A C 0.3578(4) 0.3765(3) 0.8220(2) 0.0193(6) Uani 1 1 d . . . . .
H13A H 0.2751 0.2978 0.8146 0.023 Uiso 1 1 calc R U . . .
N14A N 0.5066(3) 0.3865(2) 0.7798(2) 0.0163(5) Uani 1 1 d . . . . .
N1B N 0.5846(3) 0.2260(2) 0.4710(2) 0.0197(5) Uani 1 1 d . . . . .
O11B O 0.5465(4) 0.2247(2) 0.37390(18) 0.0344(6) Uani 1 1 d . . . . .
O12B O 0.6231(3) 0.1253(2) 0.50445(17) 0.0213(5) Uani 1 1 d . . . . .
O13B O 0.5893(3) 0.3249(2) 0.54240(17) 0.0197(4) Uani 1 1 d . . . . .
N1C N 0.7672(4) -0.0230(3) 0.7518(2) 0.0254(6) Uani 1 1 d . . . . .
O11C O 0.8108(4) -0.1216(3) 0.7712(2) 0.0460(8) Uani 1 1 d . . . . .
O12C O 0.6920(3) 0.0421(2) 0.81531(17) 0.0212(4) Uani 1 1 d . . . . .
O13C O 0.7975(3) 0.0209(2) 0.66690(19) 0.0286(5) Uani 1 1 d . . . . .
N1D N 0.9257(3) 0.3099(3) 0.9233(2) 0.0209(5) Uani 1 1 d . . . . .
O11D O 1.0227(3) 0.3444(3) 1.00938(19) 0.0395(7) Uani 1 1 d . . . . .
O12D O 0.9751(3) 0.2654(2) 0.83622(17) 0.0223(5) Uani 1 1 d . . . . .
O13D O 0.7720(3) 0.3193(2) 0.91605(17) 0.0205(4) Uani 1 1 d . . . . .
O1E O 0.4090(3) 0.0853(2) 0.66224(18) 0.0229(5) Uani 1 1 d . . . . .
H1E H 0.3665 0.0587 0.5867 0.027 Uiso 1 1 calc R U . . .
C1E C 0.2983(6) 0.0343(4) 0.7334(4) 0.0460(10) Uani 1 1 d . . . . .
H1E1 H 0.2975 -0.0590 0.7303 0.069 Uiso 1 1 calc R U . . .
H1E2 H 0.1829 0.0452 0.7102 0.069 Uiso 1 1 calc R U . . .
H1E3 H 0.3393 0.0822 0.8081 0.069 Uiso 1 1 calc R U . . .
O1F O 0.2786(13) 0.9712(9) 0.9593(6) 0.075(2) Uani 0.5 1 d . . P . .
H1F H 0.3214 0.9786 1.0246 0.113 Uiso 0.5 1 calc R U P . .
C1F C 0.1138(15) 0.9877(11) 0.9535(8) 0.065(3) Uani 0.5 1 d . . P . .
H1F1 H 0.1110 1.0700 1.0011 0.097 Uiso 0.5 1 calc R U P . .
H1F2 H 0.0443 0.9142 0.9768 0.097 Uiso 0.5 1 calc R U P . .
H1F3 H 0.0686 0.9905 0.8784 0.097 Uiso 0.5 1 calc R U 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'
Pr Pr -0.2180 2.8214 '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
O1E Pr1 O13C 83.51(8) . . ?
O1E Pr1 O12D 140.57(7) . . ?
O13C Pr1 O12D 74.26(8) . . ?
O1E Pr1 N14A 78.29(8) . . ?
O13C Pr1 N14A 157.65(8) . . ?
O12D Pr1 N14A 112.67(7) . . ?
O1E Pr1 O13D 110.88(7) . . ?
O13C Pr1 O13D 108.01(7) . . ?
O12D Pr1 O13D 49.83(7) . . ?
N14A Pr1 O13D 67.45(7) . . ?
O1E Pr1 O13B 82.86(7) . . ?
O13C Pr1 O13B 115.28(7) . . ?
O12D Pr1 O13B 136.06(7) . . ?
N14A Pr1 O13B 75.37(7) . . ?
O13D Pr1 O13B 135.87(7) . . ?
O1E Pr1 O12C 71.32(7) . . ?
O13C Pr1 O12C 49.69(7) . . ?
O12D Pr1 O12C 69.44(7) . . ?
N14A Pr1 O12C 111.22(7) . . ?
O13D Pr1 O12C 68.65(7) . . ?
O13B Pr1 O12C 150.77(7) . . ?
O1E Pr1 N1A 139.77(7) . . ?
O13C Pr1 N1A 79.71(8) . . ?
O12D Pr1 N1A 67.78(7) . . ?
N14A Pr1 N1A 122.63(8) . . ?
O13D Pr1 N1A 109.04(7) . . ?
O13B Pr1 N1A 72.01(7) . . ?
O12C Pr1 N1A 120.32(7) . . ?
O1E Pr1 O12B 67.69(7) . . ?
O13C Pr1 O12B 67.00(7) . . ?
O12D Pr1 O12B 127.92(7) . . ?
N14A Pr1 O12B 116.50(8) . . ?
O13D Pr1 O12B 174.78(6) . . ?
O13B Pr1 O12B 49.33(7) . . ?
O12C Pr1 O12B 106.29(7) . . ?
N1A Pr1 O12B 72.10(7) . . ?
O1E Pr1 N8A 137.37(7) . . ?
O13C Pr1 N8A 136.98(8) . . ?
O12D Pr1 N8A 76.26(7) . . ?
N14A Pr1 N8A 64.38(8) . . ?
O13D Pr1 N8A 74.01(7) . . ?
O13B Pr1 N8A 68.90(7) . . ?
O12C Pr1 N8A 140.18(7) . . ?
N1A Pr1 N8A 60.32(7) . . ?
O12B Pr1 N8A 110.57(7) . . ?
O1E Pr1 N1D 128.62(7) . . ?
O13C Pr1 N1D 91.33(8) . . ?
O12D Pr1 N1D 24.91(7) . . ?
N14A Pr1 N1D 89.99(8) . . ?
O13D Pr1 N1D 24.91(7) . . ?
O13B Pr1 N1D 142.26(7) . . ?
O12C Pr1 N1D 66.95(7) . . ?
N1A Pr1 N1D 88.26(7) . . ?
O12B Pr1 N1D 152.63(7) . . ?
N8A Pr1 N1D 73.39(7) . . ?
O1E Pr1 N1C 77.43(8) . . ?
O13C Pr1 N1C 24.89(7) . . ?
O12D Pr1 N1C 68.66(8) . . ?
N14A Pr1 N1C 135.53(8) . . ?
O13D Pr1 N1C 87.48(7) . . ?
O13B Pr1 N1C 136.58(7) . . ?
O12C Pr1 N1C 24.86(7) . . ?
N1A Pr1 N1C 99.64(8) . . ?
O12B Pr1 N1C 87.30(7) . . ?
N8A Pr1 N1C 144.41(8) . . ?
N1D Pr1 N1C 77.17(8) . . ?
C2A N1A C6A 117.7(2) . . ?
C2A N1A Pr1 122.88(18) . . ?
C6A N1A Pr1 119.42(19) . . ?
N1A C2A N7A 117.3(2) . . ?
N1A C2A C3A 122.0(3) . . ?
N7A C2A C3A 120.7(3) . . ?
C4A C3A C2A 118.8(3) . . ?
C4A C3A H3A 120.6 . . ?
C2A C3A H3A 120.6 . . ?
C3A C4A C5A 119.7(3) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C6A C5A C4A 117.9(3) . . ?
C6A C5A H5A 121.1 . . ?
C4A C5A H5A 121.1 . . ?
N1A C6A C5A 123.8(3) . . ?
N1A C6A H6A 118.1 . . ?
C5A C6A H6A 118.1 . . ?
N8A N7A C2A 116.3(2) . . ?
N8A N7A C7A 120.4(2) . . ?
C2A N7A C7A 123.0(2) . . ?
N7A C7A H7A3 109.5 . . ?
N7A C7A H7A2 109.5 . . ?
H7A3 C7A H7A2 109.5 . . ?
N7A C7A H7A1 109.5 . . ?
H7A3 C7A H7A1 109.5 . . ?
H7A2 C7A H7A1 109.5 . . ?
C9A N8A N7A 120.2(2) . . ?
C9A N8A Pr1 118.84(19) . . ?
N7A N8A Pr1 120.74(16) . . ?
N8A C9A C10A 116.5(3) . . ?
N8A C9A H9A 121.7 . . ?
C10A C9A H9A 121.7 . . ?
N14A C10A N11A 111.2(3) . . ?
N14A C10A C9A 124.0(3) . . ?
N11A C10A C9A 124.8(3) . . ?
C10A N11A C12A 107.0(2) . . ?
C10A N11A C11A 126.9(3) . . ?
C12A N11A C11A 126.1(3) . . ?
N11A C11A H11C 109.5 . . ?
N11A C11A H11B 109.5 . . ?
H11C C11A H11B 109.5 . . ?
N11A C11A H11A 109.5 . . ?
H11C C11A H11A 109.5 . . ?
H11B C11A H11A 109.5 . . ?
C13A C12A N11A 106.7(3) . . ?
C13A C12A H12A 126.7 . . ?
N11A C12A H12A 126.7 . . ?
C12A C13A N14A 109.7(3) . . ?
C12A C13A H13A 125.2 . . ?
N14A C13A H13A 125.2 . . ?
C10A N14A C13A 105.4(2) . . ?
C10A N14A Pr1 114.76(18) . . ?
C13A N14A Pr1 137.6(2) . . ?
O11B N1B O13B 122.3(3) . . ?
O11B N1B O12B 120.9(3) . . ?
O13B N1B O12B 116.8(2) . . ?
O11B N1B Pr1 177.3(2) . . ?
O13B N1B Pr1 57.95(14) . . ?
O12B N1B Pr1 58.90(13) . . ?
N1B O12B Pr1 96.09(16) . . ?
N1B O13B Pr1 97.71(16) . . ?
O11C N1C O12C 122.0(3) . . ?
O11C N1C O13C 121.4(3) . . ?
O12C N1C O13C 116.6(2) . . ?
O11C N1C Pr1 174.4(3) . . ?
O12C N1C Pr1 59.81(14) . . ?
O13C N1C Pr1 57.04(14) . . ?
N1C O12C Pr1 95.32(17) . . ?
N1C O13C Pr1 98.07(17) . . ?
O11D N1D O13D 121.7(3) . . ?
O11D N1D O12D 121.5(3) . . ?
O13D N1D O12D 116.7(2) . . ?
O11D N1D Pr1 178.0(2) . . ?
O13D N1D Pr1 59.18(14) . . ?
O12D N1D Pr1 57.55(14) . . ?
N1D O12D Pr1 97.54(16) . . ?
N1D O13D Pr1 95.90(16) . . ?
C1E O1E Pr1 129.2(2) . . ?
C1E O1E H1E 115.4 . . ?
Pr1 O1E H1E 115.4 . . ?
O1E C1E H1E1 109.5 . . ?
O1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
O1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
C1F O1F H1F 109.5 . . ?
O1F C1F H1F1 109.5 . . ?
O1F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
O1F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
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
Pr1 O1E 2.491(2) . ?
Pr1 O13C 2.532(2) . ?
Pr1 O12D 2.540(2) . ?
Pr1 N14A 2.567(2) . ?
Pr1 O13D 2.576(2) . ?
Pr1 O13B 2.583(2) . ?
Pr1 O12C 2.593(2) . ?
Pr1 N1A 2.595(2) . ?
Pr1 O12B 2.600(2) . ?
Pr1 N8A 2.615(2) . ?
Pr1 N1D 2.984(2) . ?
Pr1 N1C 2.987(3) . ?
N1A C2A 1.339(4) . ?
N1A C6A 1.353(4) . ?
C2A N7A 1.386(4) . ?
C2A C3A 1.400(4) . ?
C3A C4A 1.374(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.369(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N7A N8A 1.364(3) . ?
N7A C7A 1.458(4) . ?
C7A H7A3 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A1 0.9800 . ?
N8A C9A 1.288(4) . ?
C9A C10A 1.440(4) . ?
C9A H9A 0.9500 . ?
C10A N14A 1.329(4) . ?
C10A N11A 1.352(4) . ?
N11A C12A 1.366(4) . ?
N11A C11A 1.460(4) . ?
C11A H11C 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11A 0.9800 . ?
C12A C13A 1.358(4) . ?
C12A H12A 0.9500 . ?
C13A N14A 1.373(4) . ?
C13A H13A 0.9500 . ?
N1B O11B 1.224(3) . ?
N1B O13B 1.256(3) . ?
N1B O12B 1.284(3) . ?
N1C O11C 1.213(4) . ?
N1C O12C 1.261(3) . ?
N1C O13C 1.270(4) . ?
N1D O11D 1.218(3) . ?
N1D O13D 1.264(3) . ?
N1D O12D 1.268(3) . ?
O1E C1E 1.445(5) . ?
O1E H1E 0.9500 . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
O1F C1F 1.376(14) . ?
O1F H1F 0.8400 . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
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
C3A H3A O11B 0.95 2.51 3.431(4) 162.2 2_766
C5A H5A O13C 0.95 2.51 3.434(4) 162.8 2_756
C6A H6A O13C 0.95 2.49 3.161(4) 127.4 .
C7A H7A1 O11D 0.98 2.44 3.340(4) 151.7 2_767
C9A H9A O11C 0.95 2.39 3.268(4) 154.3 1_565
C13A H13A O12D 0.95 2.45 3.151(4) 130.1 1_455
O1E H1E O12B 0.95 2.11 2.753(3) 123.3 2_656
C1E H1E3 O1F 0.98 2.45 3.051(9) 119.0 1_545
O1F H1F O12C 0.84 2.08 2.857(8) 152.8 2_667
C1F H1F3 O11C 0.98 2.34 3.057(11) 129.6 1_465
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
C6A N1A C2A N7A -178.3(2) . . . . ?
Pr1 N1A C2A N7A -0.8(3) . . . . ?
C6A N1A C2A C3A 3.4(4) . . . . ?
Pr1 N1A C2A C3A -179.1(2) . . . . ?
N1A C2A C3A C4A -2.7(4) . . . . ?
N7A C2A C3A C4A 179.1(3) . . . . ?
C2A C3A C4A C5A 0.1(4) . . . . ?
C3A C4A C5A C6A 1.6(5) . . . . ?
C2A N1A C6A C5A -1.6(4) . . . . ?
Pr1 N1A C6A C5A -179.2(2) . . . . ?
C4A C5A C6A N1A -0.9(5) . . . . ?
N1A C2A N7A N8A -11.5(4) . . . . ?
C3A C2A N7A N8A 166.8(2) . . . . ?
N1A C2A N7A C7A 174.4(2) . . . . ?
C3A C2A N7A C7A -7.3(4) . . . . ?
C2A N7A N8A C9A -167.0(3) . . . . ?
C7A N7A N8A C9A 7.3(4) . . . . ?
C2A N7A N8A Pr1 18.6(3) . . . . ?
C7A N7A N8A Pr1 -167.11(19) . . . . ?
N7A N8A C9A C10A -179.8(2) . . . . ?
Pr1 N8A C9A C10A -5.3(3) . . . . ?
N8A C9A C10A N14A -5.5(4) . . . . ?
N8A C9A C10A N11A 173.7(3) . . . . ?
N14A C10A N11A C12A 0.2(3) . . . . ?
C9A C10A N11A C12A -179.0(3) . . . . ?
N14A C10A N11A C11A 178.8(3) . . . . ?
C9A C10A N11A C11A -0.5(5) . . . . ?
C10A N11A C12A C13A -0.5(3) . . . . ?
C11A N11A C12A C13A -179.0(3) . . . . ?
N11A C12A C13A N14A 0.6(3) . . . . ?
N11A C10A N14A C13A 0.1(3) . . . . ?
C9A C10A N14A C13A 179.4(3) . . . . ?
N11A C10A N14A Pr1 -166.18(18) . . . . ?
C9A C10A N14A Pr1 13.1(4) . . . . ?
C12A C13A N14A C10A -0.4(3) . . . . ?
C12A C13A N14A Pr1 161.0(2) . . . . ?
O11B N1B O12B Pr1 176.9(3) . . . . ?
O13B N1B O12B Pr1 -2.6(3) . . . . ?
O11B N1B O13B Pr1 -176.8(3) . . . . ?
O12B N1B O13B Pr1 2.6(3) . . . . ?
O11C N1C O12C Pr1 173.8(3) . . . . ?
O13C N1C O12C Pr1 -5.2(3) . . . . ?
O11C N1C O13C Pr1 -173.6(3) . . . . ?
O12C N1C O13C Pr1 5.4(3) . . . . ?
O11D N1D O12D Pr1 -177.9(3) . . . . ?
O13D N1D O12D Pr1 0.7(3) . . . . ?
O11D N1D O13D Pr1 177.9(3) . . . . ?
O12D N1D O13D Pr1 -0.7(3) . . . . ?
