#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:17:00 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294520 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/89/7248966.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_7248966
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 Gd N8 O10, C2 H3 N'
_chemical_formula_sum            'C14 H20 Gd N9 O10'
_chemical_formula_weight         631.64
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-06 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                110.013(16)
_cell_angle_beta                 107.641(18)
_cell_angle_gamma                92.604(14)
_cell_formula_units_Z            2
_cell_length_a                   8.2937(17)
_cell_length_b                   11.3355(15)
_cell_length_c                   13.441(3)
_cell_measurement_reflns_used    862
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      28.0130
_cell_measurement_theta_min      3.5190
_cell_volume                     1115.7(4)
_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      130(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.197
_diffrn_reflns_theta_min         2.984
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0261P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4217
_reflns_number_total             4601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00450g2.cif
_cod_data_source_block           17
_cod_depositor_comments
'Adding full bibliography for 7248946--7248974.cif.'
_cod_database_code               7248966
_shelx_shelxl_version_number     2014/7
_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'
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
Gd1 Gd 0.31089(2) 0.34376(2) 0.74396(2) 0.01163(6) Uani 1 1 d . . . . .
N1A N 0.0373(3) 0.4378(2) 0.6886(2) 0.0138(5) Uani 1 1 d . . . . .
C2A C -0.0222(4) 0.5100(3) 0.7687(3) 0.0177(7) Uani 1 1 d . . . . .
H2A H 0.0452 0.5317 0.8454 0.021 Uiso 1 1 calc R U . . .
C3A C -0.1756(4) 0.5533(3) 0.7440(3) 0.0205(7) Uani 1 1 d . . . . .
H3A H -0.2148 0.6020 0.8025 0.025 Uiso 1 1 calc R U . . .
C4A C -0.2726(4) 0.5248(3) 0.6319(3) 0.0192(7) Uani 1 1 d . . . . .
H4A H -0.3776 0.5561 0.6132 0.023 Uiso 1 1 calc R U . . .
C5A C -0.2167(4) 0.4514(3) 0.5480(3) 0.0167(7) Uani 1 1 d . . . . .
H5A H -0.2812 0.4317 0.4710 0.020 Uiso 1 1 calc R U . . .
C6A C -0.0618(4) 0.4063(3) 0.5790(3) 0.0138(6) Uani 1 1 d . . . . .
N7A N -0.0037(3) 0.3267(3) 0.4971(2) 0.0147(6) Uani 1 1 d . . . . .
C71A C -0.1052(4) 0.2745(3) 0.3769(3) 0.0177(7) Uani 1 1 d . . . . .
H71A H -0.0596 0.3197 0.3382 0.027 Uiso 1 1 calc R U . . .
H71B H -0.2250 0.2851 0.3670 0.027 Uiso 1 1 calc R U . . .
H71C H -0.0990 0.1838 0.3451 0.027 Uiso 1 1 calc R U . . .
N8A N 0.1584(3) 0.3003(2) 0.5345(2) 0.0140(5) Uani 1 1 d . . . . .
C9A C 0.2290(4) 0.2412(3) 0.4627(3) 0.0131(6) Uani 1 1 d . . . . .
H9A H 0.1729 0.2153 0.3838 0.016 Uiso 1 1 calc R U . . .
C10A C 0.3986(4) 0.2171(3) 0.5100(3) 0.0134(6) Uani 1 1 d . . . . .
N11A N 0.4884(3) 0.1462(2) 0.4489(2) 0.0144(5) Uani 1 1 d . . . . .
C11A C 0.4316(4) 0.0815(3) 0.3254(3) 0.0218(7) Uani 1 1 d . . . . .
H11C H 0.3119 0.0398 0.2972 0.033 Uiso 1 1 calc R U . . .
H11B H 0.5039 0.0175 0.3055 0.033 Uiso 1 1 calc R U . . .
H11A H 0.4415 0.1441 0.2914 0.033 Uiso 1 1 calc R U . . .
C12A C 0.6416(4) 0.1447(3) 0.5254(3) 0.0163(7) Uani 1 1 d . . . . .
H12A H 0.7324 0.1033 0.5085 0.020 Uiso 1 1 calc R U . . .
C13A C 0.6386(4) 0.2136(3) 0.6298(3) 0.0166(7) Uani 1 1 d . . . . .
H13A H 0.7281 0.2278 0.6985 0.020 Uiso 1 1 calc R U . . .
N14A N 0.4871(3) 0.2594(2) 0.6208(2) 0.0142(5) Uani 1 1 d . . . . .
N1B N 0.0864(3) 0.0937(3) 0.6491(2) 0.0187(6) Uani 1 1 d . . . . .
O11B O 0.2417(3) 0.1024(2) 0.6553(2) 0.0243(5) Uani 1 1 d . . . . .
O12B O 0.0358(3) 0.1984(2) 0.68788(19) 0.0207(5) Uani 1 1 d . . . . .
O13B O -0.0113(3) -0.0091(2) 0.6067(2) 0.0365(7) Uani 1 1 d . . . . .
N1C N 0.4099(3) 0.6185(3) 0.8037(2) 0.0164(6) Uani 1 1 d . . . . .
O11C O 0.4024(3) 0.5326(2) 0.70937(18) 0.0172(5) Uani 1 1 d . . . . .
O12C O 0.3678(3) 0.5808(2) 0.87159(18) 0.0182(5) Uani 1 1 d . . . . .
O13C O 0.4560(3) 0.7318(2) 0.8248(2) 0.0275(6) Uani 1 1 d . . . . .
N1D N 0.6474(4) 0.3221(3) 0.8935(2) 0.0219(6) Uani 1 1 d . . . . .
O11D O 0.5262(3) 0.2265(2) 0.8413(2) 0.0243(5) Uani 1 1 d . . . . .
O12D O 0.6080(3) 0.4276(2) 0.88535(19) 0.0201(5) Uani 1 1 d . . . . .
O13D O 0.7933(3) 0.3155(3) 0.9468(2) 0.0339(6) Uani 1 1 d . . . . .
O1E O 0.2515(3) 0.3659(2) 0.9129(2) 0.0197(5) Uani 1 1 d . . . . .
H1E H 0.297(4) 0.428(3) 0.969(3) 0.016(10) Uiso 1 1 d . . . . .
C1E C 0.1940(5) 0.2660(4) 0.9441(3) 0.0348(9) Uani 1 1 d . . . . .
H1E3 H 0.1710 0.1839 0.8816 0.052 Uiso 1 1 calc R U . . .
H1E2 H 0.0888 0.2824 0.9616 0.052 Uiso 1 1 calc R U . . .
H1E1 H 0.2833 0.2638 1.0105 0.052 Uiso 1 1 calc R U . . .
N1F N -0.0255(6) -0.1055(4) 0.8430(3) 0.0621(13) Uani 1 1 d . . . . .
C2F C 0.1031(6) -0.0831(4) 0.9111(4) 0.0384(10) Uani 1 1 d . . . . .
C3F C 0.2711(6) -0.0527(5) 0.9988(4) 0.0520(12) Uani 1 1 d . . . . .
H3F3 H 0.3101 0.0396 1.0308 0.078 Uiso 1 1 calc R U . . .
H3F2 H 0.3534 -0.0957 0.9664 0.078 Uiso 1 1 calc R U . . .
H3F1 H 0.2624 -0.0815 1.0583 0.078 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 0.0033 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'
Gd Gd -0.1653 3.9035 '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 Gd1 O11C 121.11(8) . . ?
O1E Gd1 O12B 72.64(8) . . ?
O11C Gd1 O12B 136.50(7) . . ?
O1E Gd1 O12D 80.27(8) . . ?
O11C Gd1 O12D 76.80(7) . . ?
O12B Gd1 O12D 145.03(7) . . ?
O1E Gd1 N14A 148.28(8) . . ?
O11C Gd1 N14A 77.25(8) . . ?
O12B Gd1 N14A 113.37(8) . . ?
O12D Gd1 N14A 79.53(8) . . ?
O1E Gd1 O11B 96.78(8) . . ?
O11C Gd1 O11B 142.09(8) . . ?
O12B Gd1 O11B 50.29(7) . . ?
O12D Gd1 O11B 113.68(7) . . ?
N14A Gd1 O11B 69.73(8) . . ?
O1E Gd1 N1A 85.98(8) . . ?
O11C Gd1 N1A 74.88(7) . . ?
O12B Gd1 N1A 64.67(8) . . ?
O12D Gd1 N1A 135.65(8) . . ?
N14A Gd1 N1A 125.31(8) . . ?
O11B Gd1 N1A 109.68(8) . . ?
O1E Gd1 N8A 141.32(8) . . ?
O11C Gd1 N8A 72.72(8) . . ?
O12B Gd1 N8A 74.45(8) . . ?
O12D Gd1 N8A 137.53(7) . . ?
N14A Gd1 N8A 65.51(8) . . ?
O11B Gd1 N8A 76.94(8) . . ?
N1A Gd1 N8A 61.64(8) . . ?
O1E Gd1 O12C 70.26(8) . . ?
O11C Gd1 O12C 50.89(7) . . ?
O12B Gd1 O12C 123.26(7) . . ?
O12D Gd1 O12C 64.35(7) . . ?
N14A Gd1 O12C 120.89(8) . . ?
O11B Gd1 O12C 167.00(7) . . ?
N1A Gd1 O12C 71.31(8) . . ?
N8A Gd1 O12C 113.58(8) . . ?
O1E Gd1 O11D 75.07(8) . . ?
O11C Gd1 O11D 122.65(7) . . ?
O12B Gd1 O11D 100.42(7) . . ?
O12D Gd1 O11D 50.38(7) . . ?
N14A Gd1 O11D 73.21(8) . . ?
O11B Gd1 O11D 64.75(8) . . ?
N1A Gd1 O11D 159.03(8) . . ?
N8A Gd1 O11D 131.11(8) . . ?
O12C Gd1 O11D 109.44(7) . . ?
O1E Gd1 N1C 95.46(8) . . ?
O11C Gd1 N1C 25.69(7) . . ?
O12B Gd1 N1C 135.22(7) . . ?
O12D Gd1 N1C 68.03(7) . . ?
N14A Gd1 N1C 99.31(8) . . ?
O11B Gd1 N1C 167.75(7) . . ?
N1A Gd1 N1C 71.66(8) . . ?
N8A Gd1 N1C 93.73(8) . . ?
O12C Gd1 N1C 25.21(7) . . ?
O11D Gd1 N1C 118.39(7) . . ?
O1E Gd1 N1B 84.58(8) . . ?
O11C Gd1 N1B 146.45(7) . . ?
O12B Gd1 N1B 25.18(7) . . ?
O12D Gd1 N1B 132.64(7) . . ?
N14A Gd1 N1B 91.41(8) . . ?
O11B Gd1 N1B 25.12(7) . . ?
N1A Gd1 N1B 87.00(8) . . ?
N8A Gd1 N1B 73.84(8) . . ?
O12C Gd1 N1B 147.40(7) . . ?
O11D Gd1 N1B 82.41(8) . . ?
N1C Gd1 N1B 158.58(7) . . ?
C2A N1A C6A 117.8(3) . . ?
C2A N1A Gd1 120.2(2) . . ?
C6A N1A Gd1 121.65(19) . . ?
N1A C2A C3A 123.0(3) . . ?
N1A C2A H2A 118.5 . . ?
C3A C2A H2A 118.5 . . ?
C2A C3A C4A 118.8(3) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
C5A C4A C3A 120.0(3) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 118.2(3) . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A H5A 120.9 . . ?
N1A C6A N7A 117.4(3) . . ?
N1A C6A C5A 122.1(3) . . ?
N7A C6A C5A 120.4(3) . . ?
N8A N7A C6A 116.2(2) . . ?
N8A N7A C71A 120.5(2) . . ?
C6A N7A C71A 123.2(2) . . ?
N7A C71A H71A 109.5 . . ?
N7A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
N7A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C9A N8A N7A 119.6(3) . . ?
C9A N8A Gd1 119.0(2) . . ?
N7A N8A Gd1 121.10(18) . . ?
N8A C9A C10A 115.5(3) . . ?
N8A C9A H9A 122.3 . . ?
C10A C9A H9A 122.3 . . ?
N14A C10A N11A 111.2(3) . . ?
N14A C10A C9A 124.2(3) . . ?
N11A C10A C9A 124.6(3) . . ?
C10A N11A C12A 106.3(3) . . ?
C10A N11A C11A 126.9(3) . . ?
C12A N11A C11A 126.8(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 107.2(3) . . ?
C13A C12A H12A 126.4 . . ?
N11A C12A H12A 126.4 . . ?
C12A C13A N14A 109.7(3) . . ?
C12A C13A H13A 125.1 . . ?
N14A C13A H13A 125.1 . . ?
C10A N14A C13A 105.6(3) . . ?
C10A N14A Gd1 114.22(18) . . ?
C13A N14A Gd1 137.8(2) . . ?
O13B N1B O11B 122.6(3) . . ?
O13B N1B O12B 121.7(3) . . ?
O11B N1B O12B 115.6(3) . . ?
O13B N1B Gd1 177.7(2) . . ?
O11B N1B Gd1 58.68(15) . . ?
O12B N1B Gd1 56.97(14) . . ?
N1B O11B Gd1 96.19(18) . . ?
N1B O12B Gd1 97.85(17) . . ?
O13C N1C O12C 122.5(3) . . ?
O13C N1C O11C 120.6(3) . . ?
O12C N1C O11C 116.9(3) . . ?
O13C N1C Gd1 176.6(2) . . ?
O12C N1C Gd1 60.67(15) . . ?
O11C N1C Gd1 56.29(14) . . ?
N1C O11C Gd1 98.02(16) . . ?
N1C O12C Gd1 94.12(17) . . ?
O13D N1D O11D 123.3(3) . . ?
O13D N1D O12D 121.2(3) . . ?
O11D N1D O12D 115.6(3) . . ?
O13D N1D Gd1 173.0(2) . . ?
O11D N1D Gd1 59.51(15) . . ?
O12D N1D Gd1 56.40(15) . . ?
N1D O11D Gd1 95.25(17) . . ?
N1D O12D Gd1 98.36(18) . . ?
C1E O1E Gd1 127.7(2) . . ?
C1E O1E H1E 109(2) . . ?
Gd1 O1E H1E 119(2) . . ?
O1E C1E H1E3 109.5 . . ?
O1E C1E H1E2 109.5 . . ?
H1E3 C1E H1E2 109.5 . . ?
O1E C1E H1E1 109.5 . . ?
H1E3 C1E H1E1 109.5 . . ?
H1E2 C1E H1E1 109.5 . . ?
N1F C2F C3F 179.1(5) . . ?
C2F C3F H3F3 109.5 . . ?
C2F C3F H3F2 109.5 . . ?
H3F3 C3F H3F2 109.5 . . ?
C2F C3F H3F1 109.5 . . ?
H3F3 C3F H3F1 109.5 . . ?
H3F2 C3F H3F1 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
Gd1 O1E 2.400(2) . ?
Gd1 O11C 2.474(2) . ?
Gd1 O12B 2.501(2) . ?
Gd1 O12D 2.510(2) . ?
Gd1 N14A 2.511(2) . ?
Gd1 O11B 2.539(2) . ?
Gd1 N1A 2.564(2) . ?
Gd1 N8A 2.570(3) . ?
Gd1 O12C 2.574(2) . ?
Gd1 O11D 2.580(2) . ?
Gd1 N1C 2.945(3) . ?
Gd1 N1B 2.955(3) . ?
N1A C2A 1.352(4) . ?
N1A C6A 1.362(4) . ?
C2A C3A 1.372(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.390(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.375(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.402(4) . ?
C5A H5A 0.9500 . ?
C6A N7A 1.393(4) . ?
N7A N8A 1.371(3) . ?
N7A C71A 1.464(4) . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
N8A C9A 1.288(4) . ?
C9A C10A 1.438(4) . ?
C9A H9A 0.9500 . ?
C10A N14A 1.343(4) . ?
C10A N11A 1.360(4) . ?
N11A C12A 1.376(4) . ?
N11A C11A 1.476(4) . ?
C11A H11C 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11A 0.9800 . ?
C12A C13A 1.361(4) . ?
C12A H12A 0.9500 . ?
C13A N14A 1.368(4) . ?
C13A H13A 0.9500 . ?
N1B O13B 1.233(3) . ?
N1B O11B 1.262(3) . ?
N1B O12B 1.269(3) . ?
N1C O13C 1.232(3) . ?
N1C O12C 1.258(3) . ?
N1C O11C 1.289(3) . ?
N1D O13D 1.225(3) . ?
N1D O11D 1.277(4) . ?
N1D O12D 1.285(3) . ?
O1E C1E 1.444(4) . ?
O1E H1E 0.80(4) . ?
C1E H1E3 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E1 0.9800 . ?
N1F C2F 1.125(5) . ?
C2F C3F 1.460(6) . ?
C3F H3F3 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F1 0.9800 . ?
