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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/7/24/89/7248968.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_7248968
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 Nd O10, C2 H3 N'
_chemical_formula_sum            'C14 H20 N9 Nd O10'
_chemical_formula_weight         618.63
_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                110.119(5)
_cell_angle_beta                 107.600(5)
_cell_angle_gamma                92.758(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3168(5)
_cell_length_b                   11.3880(6)
_cell_length_c                   13.4939(8)
_cell_measurement_reflns_used    4331
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.4476
_cell_measurement_theta_min      3.3406
_cell_volume                     1127.23(13)
_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      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.910
_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  0.0119
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7629
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.505
_diffrn_reflns_theta_min         3.347
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0156
_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)+(0.0170P)²+0.5393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4103
_reflns_number_total             4261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00450g2.cif
_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 7248946--7248974.cif.'
_cod_original_cell_volume        1127.23(12)
_cod_database_code               7248968
_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
Nd1 Nd 0.31148(2) 0.34292(2) 0.74460(2) 0.01353(4) Uani 1 1 d . . . . .
N1A N 0.0338(2) 0.43598(15) 0.68516(15) 0.0183(4) Uani 1 1 d . . . . .
C2A C -0.0269(3) 0.5063(2) 0.76478(19) 0.0227(4) Uani 1 1 d . . . . .
H2A H 0.0386 0.5269 0.8397 0.027 Uiso 1 1 calc R U . . .
C3A C -0.1799(3) 0.5489(2) 0.74092(19) 0.0254(5) Uani 1 1 d . . . . .
H3A H -0.2190 0.5952 0.7980 0.030 Uiso 1 1 calc R U . . .
C4A C -0.2746(3) 0.5208(2) 0.6293(2) 0.0254(5) Uani 1 1 d . . . . .
H4A H -0.3775 0.5505 0.6108 0.030 Uiso 1 1 calc R U . . .
C5A C -0.2177(3) 0.4496(2) 0.54613(19) 0.0218(4) Uani 1 1 d . . . . .
H5A H -0.2800 0.4311 0.4710 0.026 Uiso 1 1 calc R U . . .
C6A C -0.0628(2) 0.40522(18) 0.57713(18) 0.0168(4) Uani 1 1 d . . . . .
N7A N -0.0035(2) 0.32808(16) 0.49595(14) 0.0191(4) Uani 1 1 d . . . . .
C71A C -0.1036(3) 0.2759(2) 0.37655(18) 0.0233(5) Uani 1 1 d . . . . .
H71C H -0.0599 0.3211 0.3392 0.035 Uiso 1 1 calc R U . . .
H71B H -0.2211 0.2844 0.3665 0.035 Uiso 1 1 calc R U . . .
H71A H -0.0956 0.1877 0.3453 0.035 Uiso 1 1 calc R U . . .
N8A N 0.1566(2) 0.30141(15) 0.53264(14) 0.0159(3) Uani 1 1 d . . . . .
C9A C 0.2269(3) 0.24139(18) 0.46066(17) 0.0172(4) Uani 1 1 d . . . . .
H9A H 0.1716 0.2160 0.3837 0.021 Uiso 1 1 calc R U . . .
C10A C 0.3966(3) 0.21615(18) 0.50695(18) 0.0181(4) Uani 1 1 d . . . . .
N11A N 0.4846(2) 0.14525(16) 0.44482(15) 0.0200(4) Uani 1 1 d . . . . .
C11A C 0.4276(3) 0.0822(2) 0.32299(19) 0.0298(5) Uani 1 1 d . . . . .
H11C H 0.3123 0.0379 0.2960 0.045 Uiso 1 1 calc R U . . .
H11B H 0.5013 0.0228 0.3027 0.045 Uiso 1 1 calc R U . . .
H11A H 0.4316 0.1443 0.2901 0.045 Uiso 1 1 calc R U . . .
C12A C 0.6362(3) 0.1411(2) 0.51892(19) 0.0214(4) Uani 1 1 d . . . . .
H12A H 0.7232 0.0995 0.5014 0.026 Uiso 1 1 calc R U . . .
C13A C 0.6348(3) 0.20976(19) 0.62341(19) 0.0219(4) Uani 1 1 d . . . . .
H13A H 0.7227 0.2230 0.6901 0.026 Uiso 1 1 calc R U . . .
N14A N 0.4849(2) 0.25636(16) 0.61586(15) 0.0195(4) Uani 1 1 d . . . . .
N1B N 0.6565(2) 0.32765(18) 0.89377(15) 0.0261(4) Uani 1 1 d . . . . .
O11B O 0.5408(2) 0.23104(14) 0.84101(13) 0.0296(4) Uani 1 1 d . . . . .
O12B O 0.61315(18) 0.43190(14) 0.88723(13) 0.0252(3) Uani 1 1 d . . . . .
O13B O 0.8016(2) 0.32380(18) 0.94766(15) 0.0428(5) Uani 1 1 d . . . . .
N1C N 0.4086(2) 0.62144(16) 0.80450(16) 0.0217(4) Uani 1 1 d . . . . .
O11C O 0.40369(18) 0.53735(13) 0.71169(12) 0.0219(3) Uani 1 1 d . . . . .
O12C O 0.36536(19) 0.58237(13) 0.87149(12) 0.0236(3) Uani 1 1 d . . . . .
O13C O 0.4525(2) 0.73397(14) 0.82665(15) 0.0381(4) Uani 1 1 d . . . . .
N1D N 0.0849(2) 0.09157(16) 0.64961(16) 0.0238(4) Uani 1 1 d . . . . .
O11D O 0.2416(2) 0.09975(14) 0.66165(16) 0.0344(4) Uani 1 1 d . . . . .
O12D O 0.03129(18) 0.19459(13) 0.68405(13) 0.0258(3) Uani 1 1 d . . . . .
O13D O -0.0118(2) -0.01031(16) 0.60645(19) 0.0509(5) Uani 1 1 d . . . . .
O1E O 0.2498(2) 0.36135(16) 0.91518(14) 0.0249(3) Uani 1 1 d . . . . .
H1E H 0.285(3) 0.418(2) 0.965(2) 0.027(8) Uiso 1 1 d . . . . .
C1E C 0.1960(3) 0.2609(3) 0.9454(2) 0.0391(6) Uani 1 1 d . . . . .
H1E3 H 0.1446 0.1859 0.8790 0.059 Uiso 1 1 calc R U . . .
H1E2 H 0.1141 0.2860 0.9825 0.059 Uiso 1 1 calc R U . . .
H1E1 H 0.2934 0.2436 0.9951 0.059 Uiso 1 1 calc R U . . .
N1F N -0.0233(4) -0.1098(3) 0.8442(3) 0.0820(10) Uani 1 1 d . . . . .
C2F C 0.1038(4) -0.0869(3) 0.9131(3) 0.0479(7) Uani 1 1 d . . . . .
C3F C 0.2682(4) -0.0580(3) 1.0007(3) 0.0606(9) Uani 1 1 d . . . . .
H3F3 H 0.3510 -0.0951 0.9686 0.091 Uiso 1 1 calc R U . . .
H3F2 H 0.2592 -0.0920 1.0551 0.091 Uiso 1 1 calc R U . . .
H3F1 H 0.3037 0.0323 1.0364 0.091 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O11C 121.38(5) . . ?
O1E Nd1 O12D 72.88(5) . . ?
O11C Nd1 O12D 135.76(5) . . ?
O1E Nd1 O12B 81.11(5) . . ?
O11C Nd1 O12B 75.78(5) . . ?
O12D Nd1 O12B 146.78(5) . . ?
O1E Nd1 N14A 148.68(5) . . ?
O11C Nd1 N14A 78.00(5) . . ?
O12D Nd1 N14A 111.87(5) . . ?
O12B Nd1 N14A 80.65(5) . . ?
O1E Nd1 O11D 93.81(6) . . ?
O11C Nd1 O11D 144.80(5) . . ?
O12D Nd1 O11D 49.60(5) . . ?
O12B Nd1 O11D 113.83(5) . . ?
N14A Nd1 O11D 70.88(5) . . ?
O1E Nd1 O12C 71.55(5) . . ?
O11C Nd1 O12C 49.85(5) . . ?
O12D Nd1 O12C 123.23(5) . . ?
O12B Nd1 O12C 64.41(5) . . ?
N14A Nd1 O12C 121.57(5) . . ?
O11D Nd1 O12C 165.35(5) . . ?
O1E Nd1 N1A 87.19(5) . . ?
O11C Nd1 N1A 74.29(5) . . ?
O12D Nd1 N1A 64.33(5) . . ?
O12B Nd1 N1A 135.50(5) . . ?
N14A Nd1 N1A 123.35(5) . . ?
O11D Nd1 N1A 109.67(5) . . ?
O12C Nd1 N1A 71.14(5) . . ?
O1E Nd1 O11B 76.56(5) . . ?
O11C Nd1 O11B 120.17(5) . . ?
O12D Nd1 O11B 103.54(5) . . ?
O12B Nd1 O11B 49.28(5) . . ?
N14A Nd1 O11B 72.24(5) . . ?
O11D Nd1 O11B 65.26(5) . . ?
O12C Nd1 O11B 109.31(5) . . ?
N1A Nd1 O11B 162.32(5) . . ?
O1E Nd1 N8A 141.10(5) . . ?
O11C Nd1 N8A 72.54(5) . . ?
O12D Nd1 N8A 73.86(5) . . ?
O12B Nd1 N8A 136.75(5) . . ?
N14A Nd1 N8A 64.63(5) . . ?
O11D Nd1 N8A 79.44(5) . . ?
O12C Nd1 N8A 112.16(5) . . ?
N1A Nd1 N8A 60.28(5) . . ?
O11B Nd1 N8A 131.13(5) . . ?
O1E Nd1 N1D 83.42(6) . . ?
O11C Nd1 N1D 146.96(5) . . ?
O12D Nd1 N1D 24.82(5) . . ?
O12B Nd1 N1D 133.59(5) . . ?
N14A Nd1 N1D 91.03(5) . . ?
O11D Nd1 N1D 24.80(5) . . ?
O12C Nd1 N1D 146.89(5) . . ?
N1A Nd1 N1D 86.68(5) . . ?
O11B Nd1 N1D 84.60(5) . . ?
N8A Nd1 N1D 74.59(5) . . ?
O1E Nd1 N1C 96.46(5) . . ?
O11C Nd1 N1C 24.95(5) . . ?
O12D Nd1 N1C 134.62(5) . . ?
O12B Nd1 N1C 67.63(5) . . ?
N14A Nd1 N1C 99.82(5) . . ?
O11D Nd1 N1C 169.73(6) . . ?
O12C Nd1 N1C 24.91(5) . . ?
N1A Nd1 N1C 71.32(5) . . ?
O11B Nd1 N1C 116.91(5) . . ?
N8A Nd1 N1C 92.72(5) . . ?
N1D Nd1 N1C 157.96(5) . . ?
C6A N1A C2A 117.86(17) . . ?
C6A N1A Nd1 122.40(13) . . ?
C2A N1A Nd1 119.31(14) . . ?
N1A C2A C3A 123.4(2) . . ?
N1A C2A H2A 118.3 . . ?
C3A C2A H2A 118.3 . . ?
C2A C3A C4A 118.0(2) . . ?
C2A C3A H3A 121.0 . . ?
C4A C3A H3A 121.0 . . ?
C5A C4A C3A 120.4(2) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A C6A 118.3(2) . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A H5A 120.9 . . ?
N1A C6A N7A 117.52(17) . . ?
N1A C6A C5A 121.98(19) . . ?
N7A C6A C5A 120.50(19) . . ?
N8A N7A C6A 116.68(16) . . ?
N8A N7A C71A 120.02(16) . . ?
C6A N7A C71A 123.30(16) . . ?
N7A C71A H71C 109.5 . . ?
N7A C71A H71B 109.5 . . ?
H71C C71A H71B 109.5 . . ?
N7A C71A H71A 109.5 . . ?
H71C C71A H71A 109.5 . . ?
H71B C71A H71A 109.5 . . ?
C9A N8A N7A 119.79(17) . . ?
C9A N8A Nd1 118.49(13) . . ?
N7A N8A Nd1 121.27(12) . . ?
N8A C9A C10A 116.08(18) . . ?
N8A C9A H9A 122.0 . . ?
C10A C9A H9A 122.0 . . ?
N14A C10A N11A 111.11(17) . . ?
N14A C10A C9A 124.34(18) . . ?
N11A C10A C9A 124.52(19) . . ?
C10A N11A C12A 106.73(18) . . ?
C10A N11A C11A 127.12(18) . . ?
C12A N11A C11A 126.13(18) . . ?
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 106.59(18) . . ?
C13A C12A H12A 126.7 . . ?
N11A C12A H12A 126.7 . . ?
C12A C13A N14A 109.92(19) . . ?
C12A C13A H13A 125.0 . . ?
N14A C13A H13A 125.0 . . ?
C10A N14A C13A 105.65(17) . . ?
C10A N14A Nd1 114.82(12) . . ?
C13A N14A Nd1 137.23(14) . . ?
O13B N1B O11B 122.9(2) . . ?
O13B N1B O12B 121.2(2) . . ?
O11B N1B O12B 115.92(17) . . ?
N1B O11B Nd1 96.09(11) . . ?
N1B O12B Nd1 98.37(12) . . ?
O13C N1C O12C 122.12(19) . . ?
O13C N1C O11C 121.10(19) . . ?
O12C N1C O11C 116.79(16) . . ?
O13C N1C Nd1 177.49(15) . . ?
O12C N1C Nd1 60.01(9) . . ?
O11C N1C Nd1 56.80(9) . . ?
N1C O11C Nd1 98.25(11) . . ?
N1C O12C Nd1 95.08(11) . . ?
O13D N1D O11D 122.29(18) . . ?
O13D N1D O12D 121.17(19) . . ?
O11D N1D O12D 116.54(16) . . ?
O13D N1D Nd1 177.08(16) . . ?
O11D N1D Nd1 58.77(10) . . ?
O12D N1D Nd1 57.83(9) . . ?
N1D O11D Nd1 96.42(11) . . ?
N1D O12D Nd1 97.35(11) . . ?
C1E O1E Nd1 127.87(15) . . ?
C1E O1E H1E 108(2) . . ?
Nd1 O1E H1E 121(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 179.3(4) . . ?
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
Nd1 O1E 2.4491(16) . ?
Nd1 O11C 2.5311(14) . ?
Nd1 O12D 2.5439(14) . ?
Nd1 O12B 2.5533(15) . ?
Nd1 N14A 2.5580(17) . ?
Nd1 O11D 2.5649(15) . ?
Nd1 O12C 2.6028(15) . ?
Nd1 N1A 2.6076(16) . ?
Nd1 O11B 2.6126(15) . ?
Nd1 N8A 2.6165(17) . ?
Nd1 N1D 2.9805(17) . ?
Nd1 N1C 2.9934(17) . ?
N1A C6A 1.344(3) . ?
N1A C2A 1.351(3) . ?
C2A C3A 1.370(3) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.385(3) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.368(3) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.404(3) . ?
C5A H5A 0.9300 . ?
C6A N7A 1.386(3) . ?
N7A N8A 1.362(2) . ?
N7A C71A 1.458(3) . ?
C71A H71C 0.9600 . ?
C71A H71B 0.9600 . ?
C71A H71A 0.9600 . ?
N8A C9A 1.295(3) . ?
C9A C10A 1.447(3) . ?
C9A H9A 0.9300 . ?
C10A N14A 1.327(3) . ?
C10A N11A 1.361(3) . ?
N11A C12A 1.366(3) . ?
N11A C11A 1.458(3) . ?
C11A H11C 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11A 0.9600 . ?
C12A C13A 1.361(3) . ?
C12A H12A 0.9300 . ?
C13A N14A 1.367(3) . ?
C13A H13A 0.9300 . ?
N1B O13B 1.218(2) . ?
N1B O11B 1.261(2) . ?
N1B O12B 1.281(2) . ?
N1C O13C 1.221(2) . ?
N1C O12C 1.266(2) . ?
N1C O11C 1.276(2) . ?
N1D O13D 1.222(2) . ?
N1D O11D 1.258(2) . ?
N1D O12D 1.262(2) . ?
O1E C1E 1.434(3) . ?
O1E H1E 0.72(3) . ?
C1E H1E3 0.9600 . ?
C1E H1E2 0.9600 . ?
C1E H1E1 0.9600 . ?
N1F C2F 1.123(4) . ?
C2F C3F 1.445(4) . ?
C3F H3F3 0.9600 . ?
C3F H3F2 0.9600 . ?
C3F H3F1 0.9600 . ?
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 C3A -0.9(3) . . . . ?
Nd1 N1A C2A C3A -173.60(16) . . . . ?
N1A C2A C3A C4A -1.7(3) . . . . ?
C2A C3A C4A C5A 1.7(3) . . . . ?
C3A C4A C5A C6A 0.7(3) . . . . ?
C2A N1A C6A N7A -177.03(17) . . . . ?
Nd1 N1A C6A N7A -4.6(2) . . . . ?
C2A N1A C6A C5A 3.5(3) . . . . ?
Nd1 N1A C6A C5A 175.96(14) . . . . ?
C4A C5A C6A N1A -3.4(3) . . . . ?
C4A C5A C6A N7A 177.13(18) . . . . ?
N1A C6A N7A N8A -6.9(2) . . . . ?
C5A C6A N7A N8A 172.58(17) . . . . ?
N1A C6A N7A C71A 172.92(18) . . . . ?
C5A C6A N7A C71A -7.6(3) . . . . ?
C6A N7A N8A C9A -172.64(17) . . . . ?
C71A N7A N8A C9A 7.5(3) . . . . ?
C6A N7A N8A Nd1 15.2(2) . . . . ?
C71A N7A N8A Nd1 -164.58(13) . . . . ?
N7A N8A C9A C10A -179.51(16) . . . . ?
Nd1 N8A C9A C10A -7.2(2) . . . . ?
N8A C9A C10A N14A -3.9(3) . . . . ?
N8A C9A C10A N11A 174.19(17) . . . . ?
N14A C10A N11A C12A -0.1(2) . . . . ?
C9A C10A N11A C12A -178.41(18) . . . . ?
N14A C10A N11A C11A 178.21(19) . . . . ?
C9A C10A N11A C11A -0.1(3) . . . . ?
C10A N11A C12A C13A -0.1(2) . . . . ?
C11A N11A C12A C13A -178.37(19) . . . . ?
N11A C12A C13A N14A 0.2(2) . . . . ?
N11A C10A N14A C13A 0.2(2) . . . . ?
C9A C10A N14A C13A 178.52(18) . . . . ?
N11A C10A N14A Nd1 -165.61(12) . . . . ?
C9A C10A N14A Nd1 12.7(2) . . . . ?
C12A C13A N14A C10A -0.2(2) . . . . ?
C12A C13A N14A Nd1 160.62(15) . . . . ?
O13B N1B O11B Nd1 -173.95(19) . . . . ?
O12B N1B O11B Nd1 5.71(18) . . . . ?
O13B N1B O12B Nd1 173.80(18) . . . . ?
O11B N1B O12B Nd1 -5.87(19) . . . . ?
O13C N1C O11C Nd1 178.37(16) . . . . ?
O12C N1C O11C Nd1 -1.85(17) . . . . ?
O13C N1C O12C Nd1 -178.43(17) . . . . ?
O11C N1C O12C Nd1 1.78(17) . . . . ?
O13D N1D O11D Nd1 176.8(2) . . . . ?
O12D N1D O11D Nd1 -2.86(19) . . . . ?
O13D N1D O12D Nd1 -176.77(19) . . . . ?
O11D N1D O12D Nd1 2.9(2) . . . . ?
