#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:11:59 +0100 (dom 17 de nov de 2019) $
#$Revision: 230406 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/73/7057398.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_7057398
loop_
_publ_author_name
'Chu, Xiao-Ya'
'Wang, Wen-Min'
'Nie, Yao-Yao'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 Regulating the luminescent and magnetic properties of rare-earth
 complexes with β-diketonate coligands
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11417
_journal_paper_doi               10.1039/C8NJ01355A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C56 H54 N8 Nd2 O12, 2(C H4 O)'
_chemical_formula_sum            'C58 H62 N8 Nd2 O14'
_chemical_formula_weight         1383.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.472(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4749(15)
_cell_length_b                   24.069(4)
_cell_length_c                   13.944(2)
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3016.1(8)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      133.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25980
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.080
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB(Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²+4.7272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5057
_reflns_number_total             5307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01355a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7057395--7057405.cif.'
_cod_original_cell_volume        3016.3(8)
_cod_database_code               7057398
_shelx_shelxl_version_number     2014/8
_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.
;
_shelx_estimated_absorpt_t_max   0.790
_shelx_estimated_absorpt_t_min   0.718
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Nd1 Nd 0.46549(2) 0.56108(2) 0.39020(2) 0.01878(7) Uani 1 1 d .
O1 O 0.5009(3) 0.61664(9) 0.26358(18) 0.0269(6) Uani 1 1 d .
O2 O 0.5330(3) 0.46405(9) 0.43867(16) 0.0212(5) Uani 1 1 d .
O3 O 0.4970(3) 0.30060(10) 0.48242(19) 0.0347(7) Uani 1 1 d .
H3 H 0.4722 0.2945 0.5342 0.052 Uiso 1 1 calc GR
O4 O 0.2545(3) 0.50854(9) 0.29732(18) 0.0248(5) Uani 1 1 d .
O5 O 0.2504(3) 0.61893(10) 0.34672(18) 0.0273(6) Uani 1 1 d .
O6 O 0.7332(3) 0.57378(12) 0.4628(2) 0.0370(7) Uani 1 1 d .
N1 N 0.5490(3) 0.50069(11) 0.2643(2) 0.0195(6) Uani 1 1 d .
N2 N 0.5538(3) 0.44282(11) 0.2809(2) 0.0214(6) Uani 1 1 d .
N3 N 0.5070(3) 0.35752(11) 0.4694(2) 0.0252(7) Uani 1 1 d .
N4 N 0.9743(4) 0.57748(18) 0.5557(3) 0.0489(10) Uani 1 1 d .
C1 C 0.5177(4) 0.61530(14) 0.1729(3) 0.0228(7) Uani 1 1 d .
C2 C 0.4901(4) 0.66301(15) 0.1116(3) 0.0280(8) Uani 1 1 d .
H2 H 0.4584 0.6961 0.1359 0.034 Uiso 1 1 calc R
C3 C 0.5080(4) 0.66307(15) 0.0169(3) 0.0299(8) Uani 1 1 d .
H3A H 0.4866 0.6958 -0.0233 0.036 Uiso 1 1 calc R
C4 C 0.5567(4) 0.61589(15) -0.0196(3) 0.0274(8) Uani 1 1 d .
H4 H 0.5708 0.6162 -0.0841 0.033 Uiso 1 1 calc R
C5 C 0.5844(4) 0.56850(14) 0.0385(3) 0.0244(7) Uani 1 1 d .
H5 H 0.6189 0.5362 0.0136 0.029 Uiso 1 1 calc R
C6 C 0.5631(4) 0.56651(14) 0.1344(3) 0.0220(7) Uani 1 1 d .
C7 C 0.5783(4) 0.51278(14) 0.1820(2) 0.0203(7) Uani 1 1 d .
H7 H 0.6130 0.4834 0.1499 0.024 Uiso 1 1 calc R
C8 C 0.5403(4) 0.42973(13) 0.3678(2) 0.0197(7) Uani 1 1 d .
C9 C 0.5312(4) 0.36917(14) 0.3859(3) 0.0245(8) Uani 1 1 d .
C10 C 0.5466(5) 0.32657(15) 0.3117(3) 0.0390(10) Uani 1 1 d .
H10A H 0.6234 0.2996 0.3463 0.058 Uiso 1 1 calc GR
H10B H 0.5751 0.3449 0.2578 0.058 Uiso 1 1 calc GR
H10C H 0.4515 0.3073 0.2824 0.058 Uiso 1 1 calc GR
C11 C 0.1500(4) 0.42783(15) 0.1513(3) 0.0306(8) Uani 1 1 d .
H11 H 0.2524 0.4264 0.1900 0.037 Uiso 1 1 calc R
C12 C 0.0844(5) 0.38324(17) 0.0903(3) 0.0376(9) Uani 1 1 d .
H12 H 0.1426 0.3518 0.0861 0.045 Uiso 1 1 calc R
C13 C -0.0660(5) 0.38453(17) 0.0353(3) 0.0368(9) Uani 1 1 d .
H13 H -0.1114 0.3535 -0.0049 0.044 Uiso 1 1 calc R
C14 C -0.1488(5) 0.43051(18) 0.0392(3) 0.0395(10) Uani 1 1 d .
H14 H -0.2514 0.4316 0.0008 0.047 Uiso 1 1 calc R
C15 C -0.0833(4) 0.47562(17) 0.0991(3) 0.0341(9) Uani 1 1 d .
H15 H -0.1416 0.5075 0.1010 0.041 Uiso 1 1 calc R
C16 C 0.0660(4) 0.47465(15) 0.1559(3) 0.0245(8) Uani 1 1 d .
C17 C 0.1396(4) 0.52125(14) 0.2248(2) 0.0222(7) Uani 1 1 d .
C18 C 0.0794(4) 0.57489(15) 0.2068(3) 0.0287(8) Uani 1 1 d .
H18 H -0.0056 0.5804 0.1491 0.034 Uiso 1 1 calc R
C19 C 0.1362(4) 0.62061(15) 0.2683(3) 0.0245(8) Uani 1 1 d .
C20 C 0.0620(4) 0.67616(15) 0.2435(3) 0.0297(8) Uani 1 1 d .
C21 C -0.0809(5) 0.68313(16) 0.1769(3) 0.0335(9) Uani 1 1 d .
H21 H -0.1361 0.6516 0.1445 0.040 Uiso 1 1 calc R
C22 C -0.1443(5) 0.73576(17) 0.1571(3) 0.0412(10) Uani 1 1 d .
H22 H -0.2429 0.7401 0.1125 0.049 Uiso 1 1 calc R
C23 C -0.0638(6) 0.78130(19) 0.2023(4) 0.0563(13) Uani 1 1 d .
H23 H -0.1051 0.8174 0.1866 0.068 Uiso 1 1 calc R
C24 C 0.0763(7) 0.7750(2) 0.2703(5) 0.0754(19) Uani 1 1 d .
H24 H 0.1296 0.8066 0.3038 0.090 Uiso 1 1 calc R
C25 C 0.1404(6) 0.72259(19) 0.2902(4) 0.0587(15) Uani 1 1 d .
H25 H 0.2384 0.7186 0.3361 0.070 Uiso 1 1 calc R
C26 C 0.8322(4) 0.57378(16) 0.5442(3) 0.0318(9) Uani 1 1 d .
H26 H 0.8038 0.5709 0.6035 0.038 Uiso 1 1 calc R
C27 C 1.0855(7) 0.5786(4) 0.6563(5) 0.113(3) Uani 1 1 d .
H27A H 1.0353 0.5819 0.7076 0.170 Uiso 1 1 calc GR
H27B H 1.1519 0.6104 0.6613 0.170 Uiso 1 1 calc GR
H27C H 1.1436 0.5441 0.6673 0.170 Uiso 1 1 calc GR
C28 C 1.0316(7) 0.5833(3) 0.4726(5) 0.085(2) Uani 1 1 d .
H28A H 0.9512 0.5773 0.4089 0.128 Uiso 1 1 calc GR
H28B H 1.1104 0.5559 0.4790 0.128 Uiso 1 1 calc GR
H28C H 1.0723 0.6208 0.4731 0.128 Uiso 1 1 calc GR
O7 O 0.5783(5) 0.71289(12) 0.3563(2) 0.0544(10) Uani 1 1 d .
H7A H 0.5475 0.6838 0.3232 0.082 Uiso 1 1 calc GR
C29 C 0.7363(8) 0.7159(2) 0.3817(4) 0.079(2) Uani 1 1 d .
H29A H 0.7639 0.7161 0.3197 0.119 Uiso 1 1 calc GR
H29B H 0.7814 0.6836 0.4229 0.119 Uiso 1 1 calc GR
H29C H 0.7722 0.7500 0.4200 0.119 Uiso 1 1 calc GR
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'
Nd Nd -0.1943 3.0179 '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
O1 Nd1 O2 131.93(8) . .
O1 Nd1 O2 157.26(8) . 3_666
O1 Nd1 O4 101.03(9) . .
O1 Nd1 O5 77.75(9) . .
O1 Nd1 O6 82.04(9) . .
O1 Nd1 N1 70.06(8) . .
O1 Nd1 N3 97.38(8) . 3_666
O2 Nd1 O2 65.07(9) 3_666 .
O2 Nd1 N1 62.88(8) . .
O2 Nd1 N1 127.68(8) 3_666 .
O2 Nd1 N3 60.60(8) 3_666 3_666
O2 Nd1 N3 121.89(8) . 3_666
O4 Nd1 O2 98.25(8) . 3_666
O4 Nd1 O2 75.21(8) . .
O4 Nd1 O5 70.60(8) . .
O4 Nd1 O6 151.70(9) . .
O4 Nd1 N1 73.52(9) . .
O4 Nd1 N3 130.39(9) . 3_666
O5 Nd1 O2 97.60(8) . 3_666
O5 Nd1 O2 138.78(9) . .
O5 Nd1 O6 136.64(9) . .
O5 Nd1 N1 125.18(8) . .
O5 Nd1 N3 69.02(9) . 3_666
O6 Nd1 O2 81.88(9) . .
O6 Nd1 O2 86.70(9) . 3_666
O6 Nd1 N1 81.40(9) . .
O6 Nd1 N3 76.16(9) . 3_666
N1 Nd1 N3 155.69(9) . 3_666
C1 O1 Nd1 143.3(2) . .
Nd1 O2 Nd1 114.93(9) 3_666 .
C8 O2 Nd1 126.41(19) . 3_666
C8 O2 Nd1 117.65(19) . .
N3 O3 H3 109.5 . .
C17 O4 Nd1 132.0(2) . .
C19 O5 Nd1 131.5(2) . .
C26 O6 Nd1 141.1(3) . .
N2 N1 Nd1 116.42(19) . .
C7 N1 Nd1 132.2(2) . .
C7 N1 N2 111.2(3) . .
C8 N2 N1 112.6(3) . .
O3 N3 Nd1 127.6(2) . 3_666
C9 N3 Nd1 119.3(2) . 3_666
C9 N3 O3 111.9(3) . .
C26 N4 C27 121.2(5) . .
C26 N4 C28 123.1(4) . .
C28 N4 C27 115.6(5) . .
O1 C1 C2 120.4(3) . .
O1 C1 C6 121.8(3) . .
C2 C1 C6 117.9(3) . .
C1 C2 H2 119.1 . .
C3 C2 C1 121.7(3) . .
C3 C2 H2 119.1 . .
C2 C3 H3A 119.8 . .
C4 C3 C2 120.5(3) . .
C4 C3 H3A 119.8 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(3) . .
C5 C4 H4 120.4 . .
C4 C5 H5 119.1 . .
C4 C5 C6 121.8(3) . .
C6 C5 H5 119.1 . .
C1 C6 C5 118.9(3) . .
C1 C6 C7 124.7(3) . .
C5 C6 C7 116.2(3) . .
N1 C7 C6 126.2(3) . .
N1 C7 H7 116.9 . .
C6 C7 H7 116.9 . .
O2 C8 C9 118.1(3) . .
N2 C8 O2 126.7(3) . .
N2 C8 C9 115.2(3) . .
N3 C9 C8 113.9(3) . .
N3 C9 C10 124.1(3) . .
C8 C9 C10 122.0(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 H11 119.9 . .
C12 C11 C16 120.1(4) . .
C16 C11 H11 119.9 . .
C11 C12 H12 119.9 . .
C11 C12 C13 120.2(4) . .
C13 C12 H12 119.9 . .
C12 C13 H13 120.1 . .
C14 C13 C12 119.8(4) . .
C14 C13 H13 120.1 . .
C13 C14 H14 119.9 . .
C13 C14 C15 120.2(4) . .
C15 C14 H14 119.9 . .
C14 C15 H15 119.6 . .
C16 C15 C14 120.7(4) . .
C16 C15 H15 119.6 . .
C11 C16 C17 118.6(3) . .
C15 C16 C11 118.8(3) . .
C15 C16 C17 122.5(3) . .
O4 C17 C16 116.1(3) . .
O4 C17 C18 124.3(3) . .
C18 C17 C16 119.6(3) . .
C17 C18 H18 117.9 . .
C19 C18 C17 124.1(3) . .
C19 C18 H18 117.9 . .
O5 C19 C18 124.2(3) . .
O5 C19 C20 115.8(3) . .
C18 C19 C20 120.1(3) . .
C21 C20 C19 123.3(4) . .
C25 C20 C19 117.9(4) . .
C25 C20 C21 118.8(4) . .
C20 C21 H21 119.6 . .
C20 C21 C22 120.7(4) . .
C22 C21 H21 119.6 . .
C21 C22 H22 120.2 . .
C23 C22 C21 119.7(4) . .
C23 C22 H22 120.2 . .
C22 C23 H23 119.8 . .
C22 C23 C24 120.4(4) . .
C24 C23 H23 119.8 . .
C23 C24 H24 119.9 . .
C23 C24 C25 120.2(5) . .
C25 C24 H24 119.9 . .
C20 C25 C24 120.2(5) . .
C20 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
O6 C26 N4 124.8(4) . .
O6 C26 H26 117.6 . .
N4 C26 H26 117.6 . .
N4 C27 H27A 109.5 . .
N4 C27 H27B 109.5 . .
N4 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C28 H28A 109.5 . .
N4 C28 H28B 109.5 . .
N4 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C29 O7 H7A 109.5 . .
O7 C29 H29A 109.5 . .
O7 C29 H29B 109.5 . .
O7 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.322(2) .
Nd1 O2 2.458(2) 3_666
Nd1 O2 2.459(2) .
Nd1 O4 2.374(2) .
Nd1 O5 2.383(2) .
Nd1 O6 2.434(3) .
Nd1 N1 2.588(3) .
Nd1 N3 2.724(3) 3_666
O1 C1 1.323(4) .
O2 Nd1 2.457(2) 3_666
O2 C8 1.307(4) .
O3 H3 0.8400 .
O3 N3 1.389(4) .
O4 C17 1.267(4) .
O5 C19 1.273(4) .
O6 C26 1.222(5) .
N1 N2 1.410(4) .
N1 C7 1.297(4) .
N2 C8 1.297(4) .
N3 Nd1 2.724(3) 3_666
N3 C9 1.286(5) .
N4 C26 1.308(5) .
N4 C27 1.463(7) .
N4 C28 1.433(6) .
C1 C2 1.406(5) .
C1 C6 1.414(5) .
C2 H2 0.9500 .
C2 C3 1.384(5) .
C3 H3A 0.9500 .
C3 C4 1.383(5) .
C4 H4 0.9500 .
C4 C5 1.376(5) .
C5 H5 0.9500 .
C5 C6 1.415(5) .
C6 C7 1.440(5) .
C7 H7 0.9500 .
C8 C9 1.487(5) .
C9 C10 1.497(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11 0.9500 .
C11 C12 1.388(5) .
C11 C16 1.393(5) .
C12 H12 0.9500 .
C12 C13 1.388(6) .
C13 H13 0.9500 .
C13 C14 1.367(6) .
C14 H14 0.9500 .
C14 C15 1.390(6) .
C15 H15 0.9500 .
C15 C16 1.385(5) .
C16 C17 1.498(5) .
C17 C18 1.402(5) .
C18 H18 0.9500 .
C18 C19 1.394(5) .
C19 C20 1.499(5) .
C20 C21 1.389(5) .
C20 C25 1.385(6) .
C21 H21 0.9500 .
C21 C22 1.391(5) .
C22 H22 0.9500 .
C22 C23 1.370(7) .
C23 H23 0.9500 .
C23 C24 1.374(7) .
C24 H24 0.9500 .
C24 C25 1.390(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
O7 H7A 0.8400 .
O7 C29 1.427(8) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 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
O3 H3 O7 0.84 1.75 2.586(4) 175.8 3_666
O7 H7A O1 0.84 1.81 2.641(4) 172.6 .
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
Nd1 O1 C1 C2 159.8(3) .
Nd1 O1 C1 C6 -20.1(6) .
Nd1 O2 C8 N2 -173.0(3) 3_666
Nd1 O2 C8 N2 19.2(4) .
Nd1 O2 C8 C9 7.7(4) 3_666
Nd1 O2 C8 C9 -160.2(2) .
Nd1 O4 C17 C16 153.2(2) .
Nd1 O4 C17 C18 -27.3(5) .
Nd1 O5 C19 C18 28.5(5) .
Nd1 O5 C19 C20 -151.5(2) .
Nd1 O6 C26 N4 173.2(3) .
Nd1 N1 N2 C8 -11.4(3) .
Nd1 N1 C7 C6 -3.5(5) .
Nd1 N3 C9 C8 -12.5(4) 3_666
Nd1 N3 C9 C10 168.5(3) 3_666
O1 C1 C2 C3 179.4(3) .
O1 C1 C6 C5 -177.6(3) .
O1 C1 C6 C7 7.7(5) .
O2 C8 C9 N3 4.3(5) .
O2 C8 C9 C10 -176.7(3) .
O3 N3 C9 C8 179.1(3) .
O3 N3 C9 C10 0.1(5) .
O4 C17 C18 C19 -1.8(6) .
O5 C19 C20 C21 -164.0(4) .
O5 C19 C20 C25 15.5(6) .
N1 N2 C8 O2 -4.6(5) .
N1 N2 C8 C9 174.8(3) .
N2 N1 C7 C6 170.8(3) .
N2 C8 C9 N3 -175.2(3) .
N2 C8 C9 C10 3.8(5) .
C1 C2 C3 C4 -1.2(6) .
C1 C6 C7 N1 2.1(6) .
C2 C1 C6 C5 2.5(5) .
C2 C1 C6 C7 -172.1(3) .
C2 C3 C4 C5 1.3(6) .
C3 C4 C5 C6 0.6(6) .
C4 C5 C6 C1 -2.6(5) .
C4 C5 C6 C7 172.5(3) .
C5 C6 C7 N1 -172.6(3) .
C6 C1 C2 C3 -0.7(6) .
C7 N1 N2 C8 173.3(3) .
C11 C12 C13 C14 1.8(6) .
C11 C16 C17 O4 -22.7(5) .
C11 C16 C17 C18 157.8(4) .
C12 C11 C16 C15 0.3(6) .
C12 C11 C16 C17 178.3(4) .
C12 C13 C14 C15 -0.9(7) .
C13 C14 C15 C16 -0.3(7) .
C14 C15 C16 C11 0.6(6) .
C14 C15 C16 C17 -177.4(4) .
C15 C16 C17 O4 155.3(3) .
C15 C16 C17 C18 -24.2(5) .
C16 C11 C12 C13 -1.5(6) .
C16 C17 C18 C19 177.7(3) .
C17 C18 C19 O5 1.1(6) .
C17 C18 C19 C20 -178.9(3) .
C18 C19 C20 C21 16.0(6) .
C18 C19 C20 C25 -164.4(4) .
C19 C20 C21 C22 179.8(4) .
C19 C20 C25 C24 -179.6(5) .
C20 C21 C22 C23 1.2(7) .
C21 C20 C25 C24 0.0(8) .
C21 C22 C23 C24 -2.8(8) .
C22 C23 C24 C25 3.0(10) .
C23 C24 C25 C20 -1.5(10) .
C25 C20 C21 C22 0.2(6) .
C27 N4 C26 O6 178.4(5) .
C28 N4 C26 O6 1.5(8) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.127 0.243 0.974 35.7 2.4
2 -0.127 0.257 0.474 35.7 2.5
3 0.127 0.743 0.526 35.7 2.6
4 0.127 0.757 0.026 35.7 2.6
