#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:08:46 +0200 (Sat 08 de Oct de 2016) $
#$Revision: 187087 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/04/7040489.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_7040489
loop_
_publ_author_name
'Li, Chuan-Ti'
'Zhao, Yi-Fan'
'Hu, Huai-Ming'
'Zhao, Hui'
'Wang, Xiaofang'
'Xue, Ganglin'
_publ_section_title
;
 Lanthanide coordination frameworks constructed from
 3,3',4,4'-diphenylsulfonetetracarboxylic and 1,10-phenanthroline:
 synthesis, crystal structures and luminescence properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15436
_journal_paper_doi               10.1039/c6dt02646j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C56 H38 N4 Nd2 O25 S2'
_chemical_formula_weight         1519.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-01 deposited with the CCDC.
2016-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                109.448(2)
_cell_angle_beta                 105.460(2)
_cell_angle_gamma                90.611(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5704(13)
_cell_length_b                   11.6325(13)
_cell_length_c                   12.0347(14)
_cell_measurement_reflns_used    3237
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.70
_cell_volume                     1336.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6671
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0264P)²+2.2378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                4376
_reflns_number_total             4659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02646j2.cif
_cod_data_source_block           nw2059_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040480--7040491.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7040489
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.50366(2) 0.74735(2) -0.03522(2) 0.01729(8) Uani 1 1 d .
S1 S -0.02091(12) 0.79590(11) 0.32019(10) 0.0256(3) Uani 1 1 d .
N1 N 0.5917(4) 0.8057(4) -0.1998(4) 0.0316(10) Uani 1 1 d .
N2 N 0.3787(4) 0.6359(4) -0.2728(4) 0.0272(9) Uani 1 1 d .
O1 O 0.3459(4) 0.7891(3) 0.0956(3) 0.0360(9) Uani 1 1 d .
O2 O 0.3267(3) 0.6023(3) -0.0394(3) 0.0274(7) Uani 1 1 d .
O3 O 0.4167(3) 0.4584(3) 0.1170(3) 0.0269(7) Uani 1 1 d .
O4 O 0.2534(3) 0.3108(3) 0.0103(3) 0.0327(8) Uani 1 1 d .
O5 O 0.0074(5) 0.7026(4) 0.7373(4) 0.0599(13) Uani 1 1 d .
O6 O 0.0767(4) 0.8925(3) 0.8703(3) 0.0406(9) Uani 1 1 d .
H6 H 0.0593 0.8646 0.9194 0.061 Uiso 1 1 calc R
O7 O 0.3609(3) 0.8846(3) 0.8983(3) 0.0301(8) Uani 1 1 d .
O8 O 0.3651(4) 1.0722(3) 0.8923(3) 0.0383(9) Uani 1 1 d .
O9 O -0.1449(3) 0.7407(3) 0.3178(3) 0.0347(8) Uani 1 1 d .
O10 O -0.0164(4) 0.9020(3) 0.2848(3) 0.0353(9) Uani 1 1 d .
C1 C 0.6916(5) 0.8913(5) -0.1659(6) 0.0441(14) Uani 1 1 d .
H1 H 0.7250 0.9370 -0.0826 0.053 Uiso 1 1 calc R
C2 C 0.7501(6) 0.9172(6) -0.2476(6) 0.0534(17) Uani 1 1 d .
H2 H 0.8218 0.9769 -0.2191 0.064 Uiso 1 1 calc R
C3 C 0.6988(7) 0.8524(6) -0.3706(6) 0.0524(17) Uani 1 1 d .
H3 H 0.7374 0.8660 -0.4268 0.063 Uiso 1 1 calc R
C4 C 0.5888(6) 0.7658(5) -0.4119(5) 0.0422(14) Uani 1 1 d .
C5 C 0.5260(7) 0.6984(7) -0.5403(6) 0.0589(18) Uani 1 1 d .
H5 H 0.5609 0.7109 -0.5991 0.071 Uiso 1 1 calc R
C6 C 0.4184(8) 0.6184(7) -0.5767(5) 0.0612(19) Uani 1 1 d .
H6A H 0.3788 0.5775 -0.6602 0.073 Uiso 1 1 calc R
C7 C 0.3635(6) 0.5949(5) -0.4882(5) 0.0393(13) Uani 1 1 d .
C8 C 0.2494(6) 0.5139(6) -0.5223(5) 0.0523(17) Uani 1 1 d .
H8 H 0.2057 0.4725 -0.6049 0.063 Uiso 1 1 calc R
C9 C 0.2029(6) 0.4963(5) -0.4325(5) 0.0487(16) Uani 1 1 d .
H9 H 0.1267 0.4440 -0.4531 0.058 Uiso 1 1 calc R
C10 C 0.2716(5) 0.5578(5) -0.3110(5) 0.0374(13) Uani 1 1 d .
H10 H 0.2399 0.5431 -0.2513 0.045 Uiso 1 1 calc R
C11 C 0.4251(5) 0.6562(4) -0.3609(4) 0.0283(11) Uani 1 1 d .
C12 C 0.5386(5) 0.7432(5) -0.3216(4) 0.0295(11) Uani 1 1 d .
C13 C 0.3018(5) 0.6785(4) 0.0539(4) 0.0251(10) Uani 1 1 d .
C14 C 0.2150(4) 0.6339(4) 0.1151(4) 0.0206(10) Uani 1 1 d .
C15 C 0.1449(4) 0.7187(4) 0.1787(4) 0.0235(10) Uani 1 1 d .
H15 H 0.1582 0.8008 0.1875 0.028 Uiso 1 1 calc R
C16 C 0.0558(4) 0.6825(4) 0.2290(4) 0.0210(10) Uani 1 1 d .
C17 C 0.0312(5) 0.5599(4) 0.2130(4) 0.0278(11) Uani 1 1 d .
H17 H -0.0330 0.5347 0.2424 0.033 Uiso 1 1 calc R
C18 C 0.1031(5) 0.4761(4) 0.1532(4) 0.0261(10) Uani 1 1 d .
H18 H 0.0873 0.3938 0.1426 0.031 Uiso 1 1 calc R
C19 C 0.1989(4) 0.5120(4) 0.1083(4) 0.0215(10) Uani 1 1 d .
C20 C 0.2955(5) 0.4213(4) 0.0730(4) 0.0233(10) Uani 1 1 d .
C21 C 0.0661(5) 0.8027(5) 0.7658(4) 0.0312(12) Uani 1 1 d .
C22 C 0.1229(4) 0.8395(4) 0.6792(4) 0.0211(10) Uani 1 1 d .
C23 C 0.0450(5) 0.8021(4) 0.5575(4) 0.0243(10) Uani 1 1 d .
H23 H -0.0352 0.7543 0.5339 0.029 Uiso 1 1 calc R
C24 C 0.0859(4) 0.8354(4) 0.4717(4) 0.0239(10) Uani 1 1 d .
C25 C 0.2056(5) 0.9057(5) 0.5062(5) 0.0331(12) Uani 1 1 d .
H25 H 0.2341 0.9269 0.4481 0.040 Uiso 1 1 calc R
C26 C 0.2820(5) 0.9441(4) 0.6261(4) 0.0294(11) Uani 1 1 d .
H26 H 0.3621 0.9916 0.6485 0.035 Uiso 1 1 calc R
C27 C 0.2421(4) 0.9136(4) 0.7156(4) 0.0210(10) Uani 1 1 d .
C28 C 0.3293(4) 0.9598(4) 0.8463(4) 0.0211(10) Uani 1 1 d .
O11 O 0.5861(4) 0.6775(3) 0.1507(3) 0.0331(8) Uani 1 1 d D
H11A H 0.668(2) 0.691(5) 0.181(5) 0.040 Uiso 1 1 d D
H11B H 0.557(5) 0.606(3) 0.140(5) 0.040 Uiso 1 1 d D
O12 O 0.0438(4) 0.1500(4) 0.9825(4) 0.0425(9) Uani 1 1 d D
H12A H 0.105(4) 0.208(4) 0.999(5) 0.051 Uiso 1 1 d D
H12B H 0.048(6) 0.091(4) 0.917(4) 0.051 Uiso 1 1 d D
O13 O 0.448(5) 0.914(3) 0.361(4) 0.40(2) Uani 0.50 1 d 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'
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'
S S 0.1246 0.1234 '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
O8 Nd1 O7 84.67(12) 2_676 1_554
O8 Nd1 O2 136.96(12) 2_676 .
O7 Nd1 O2 96.46(11) 1_554 .
O8 Nd1 O3 126.17(12) 2_676 2_665
O7 Nd1 O3 141.19(11) 1_554 2_665
O2 Nd1 O3 76.96(10) . 2_665
O8 Nd1 O1 87.62(13) 2_676 .
O7 Nd1 O1 74.29(11) 1_554 .
O2 Nd1 O1 52.18(11) . .
O3 Nd1 O1 123.80(10) 2_665 .
O8 Nd1 O11 80.31(11) 2_676 .
O7 Nd1 O11 140.54(12) 1_554 .
O2 Nd1 O11 71.77(11) . .
O3 Nd1 O11 74.30(11) 2_665 .
O1 Nd1 O11 68.84(12) . .
O8 Nd1 O4 75.97(12) 2_676 2_665
O7 Nd1 O4 141.51(11) 1_554 2_665
O2 Nd1 O4 120.39(10) . 2_665
O3 Nd1 O4 50.74(10) 2_665 2_665
O1 Nd1 O4 136.26(11) . 2_665
O11 Nd1 O4 68.56(11) . 2_665
O8 Nd1 N2 143.21(12) 2_676 .
O7 Nd1 N2 72.13(11) 1_554 .
O2 Nd1 N2 75.26(11) . .
O3 Nd1 N2 69.20(11) 2_665 .
O1 Nd1 N2 111.95(12) . .
O11 Nd1 N2 135.12(12) . .
O4 Nd1 N2 104.90(11) 2_665 .
O8 Nd1 N1 84.71(12) 2_676 .
O7 Nd1 N1 72.73(12) 1_554 .
O2 Nd1 N1 136.82(11) . .
O3 Nd1 N1 86.09(12) 2_665 .
O1 Nd1 N1 146.67(12) . .
O11 Nd1 N1 140.70(12) . .
O4 Nd1 N1 72.62(12) 2_665 .
N2 Nd1 N1 61.59(12) . .
O8 Nd1 C20 101.17(13) 2_676 2_665
O7 Nd1 C20 149.73(12) 1_554 2_665
O2 Nd1 C20 98.90(12) . 2_665
O3 Nd1 C20 25.30(11) 2_665 2_665
O1 Nd1 C20 135.09(11) . 2_665
O11 Nd1 C20 69.47(12) . 2_665
O4 Nd1 C20 25.44(11) 2_665 2_665
N2 Nd1 C20 86.79(13) . 2_665
N1 Nd1 C20 78.23(12) . 2_665
O10 S1 O9 120.5(2) . .
O10 S1 C16 107.4(2) . .
O9 S1 C16 108.7(2) . .
O10 S1 C24 107.1(2) . .
O9 S1 C24 107.6(2) . .
C16 S1 C24 104.3(2) . .
C1 N1 C12 118.0(5) . .
C1 N1 Nd1 121.7(4) . .
C12 N1 Nd1 120.2(3) . .
C10 N2 C11 117.1(4) . .
C10 N2 Nd1 122.2(3) . .
C11 N2 Nd1 120.7(3) . .
C13 O1 Nd1 91.3(3) . .
C13 O2 Nd1 92.8(3) . .
C20 O3 Nd1 96.1(3) . 2_665
C20 O4 Nd1 90.8(3) . 2_665
C21 O6 H6 109.5 . .
C28 O7 Nd1 154.3(3) . 1_556
C28 O8 Nd1 155.8(3) . 2_676
N1 C1 C2 124.1(6) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 118.1(6) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C2 C3 C4 120.1(5) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C12 117.6(5) . .
C3 C4 C5 123.0(5) . .
C12 C4 C5 119.4(6) . .
C6 C5 C4 121.4(6) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 120.8(6) . .
C5 C6 H6A 119.6 . .
C7 C6 H6A 119.6 . .
C8 C7 C11 117.8(5) . .
C8 C7 C6 122.6(5) . .
C11 C7 C6 119.5(5) . .
C9 C8 C7 119.2(5) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 118.7(6) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C10 C9 125.1(5) . .
N2 C10 H10 117.5 . .
C9 C10 H10 117.5 . .
N2 C11 C7 122.1(5) . .
N2 C11 C12 118.0(4) . .
C7 C11 C12 119.9(5) . .
N1 C12 C4 121.9(5) . .
N1 C12 C11 119.1(4) . .
C4 C12 C11 119.0(5) . .
O1 C13 O2 122.3(4) . .
O1 C13 C14 119.0(4) . .
O2 C13 C14 118.7(4) . .
C15 C14 C19 118.9(4) . .
C15 C14 C13 117.4(4) . .
C19 C14 C13 123.6(4) . .
C16 C15 C14 120.6(4) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 120.4(4) . .
C15 C16 S1 118.9(4) . .
C17 C16 S1 120.6(3) . .
C18 C17 C16 119.1(4) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C19 121.2(4) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C14 119.3(4) . .
C18 C19 C20 117.2(4) . .
C14 C19 C20 122.7(4) . .
O4 C20 O3 122.4(4) . .
O4 C20 C19 119.6(4) . .
O3 C20 C19 117.8(4) . .
O4 C20 Nd1 63.8(2) . 2_665
O3 C20 Nd1 58.6(2) . 2_665
C19 C20 Nd1 173.4(3) . 2_665
O5 C21 O6 123.8(5) . .
O5 C21 C22 122.5(5) . .
O6 C21 C22 113.5(4) . .
C23 C22 C27 119.9(4) . .
C23 C22 C21 116.0(4) . .
C27 C22 C21 124.0(4) . .
C24 C23 C22 120.5(4) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 120.0(4) . .
C23 C24 S1 119.4(4) . .
C25 C24 S1 120.5(4) . .
C26 C25 C24 119.8(5) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 121.5(5) . .
C25 C26 H26 119.2 . .
C27 C26 H26 119.3 . .
C26 C27 C22 118.3(4) . .
C26 C27 C28 119.2(4) . .
C22 C27 C28 122.5(4) . .
O7 C28 O8 125.6(4) . .
O7 C28 C27 118.3(4) . .
O8 C28 C27 116.1(4) . .
Nd1 O11 H11A 113(4) . .
Nd1 O11 H11B 115(4) . .
H11A O11 H11B 113(5) . .
H12A O12 H12B 108(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O8 2.356(3) 2_676
Nd1 O7 2.393(3) 1_554
Nd1 O2 2.485(3) .
Nd1 O3 2.514(3) 2_665
Nd1 O1 2.530(3) .
Nd1 O11 2.572(3) .
Nd1 O4 2.628(3) 2_665
Nd1 N2 2.661(4) .
Nd1 N1 2.668(4) .
Nd1 C20 2.929(5) 2_665
S1 O10 1.438(4) .
S1 O9 1.442(4) .
S1 C16 1.770(5) .
S1 C24 1.773(5) .
N1 C1 1.322(7) .
N1 C12 1.355(6) .
N2 C10 1.319(6) .
N2 C11 1.365(6) .
O1 C13 1.247(6) .
O2 C13 1.271(5) .
O3 C20 1.259(6) .
O3 Nd1 2.514(3) 2_665
O4 C20 1.258(6) .
O4 Nd1 2.628(3) 2_665
O5 C21 1.209(6) .
O6 C21 1.316(6) .
O6 H6 0.8200 .
O7 C28 1.235(5) .
O7 Nd1 2.393(3) 1_556
O8 C28 1.248(5) .
O8 Nd1 2.356(3) 2_676
C1 C2 1.399(8) .
C1 H1 0.9300 .
C2 C3 1.369(9) .
C2 H2 0.9300 .
C3 C4 1.396(9) .
C3 H3 0.9300 .
C4 C12 1.423(7) .
C4 C5 1.442(9) .
C5 C6 1.338(9) .
C5 H5 0.9300 .
C6 C7 1.437(8) .
C6 H6A 0.9300 .
C7 C8 1.402(8) .
C7 C11 1.418(7) .
C8 C9 1.371(8) .
C8 H8 0.9300 .
C9 C10 1.380(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.428(7) .
C13 C14 1.503(6) .
C14 C15 1.387(6) .
C14 C19 1.399(6) .
C15 C16 1.377(6) .
C15 H15 0.9300 .
C16 C17 1.387(6) .
C17 C18 1.373(6) .
C17 H17 0.9300 .
C18 C19 1.387(6) .
C18 H18 0.9300 .
C19 C20 1.513(6) .
C20 Nd1 2.929(5) 2_665
C21 C22 1.502(6) .
C22 C23 1.391(6) .
C22 C27 1.398(6) .
C23 C24 1.381(6) .
C23 H23 0.9300 .
C24 C25 1.384(7) .
C25 C26 1.369(7) .
C25 H25 0.9300 .
C26 C27 1.399(6) .
C26 H26 0.9300 .
C27 C28 1.506(6) .
O11 H11A 0.84(2) .
O11 H11B 0.84(2) .
O12 H12A 0.86(2) .
O12 H12B 0.87(2) .
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_4
O8 Nd1 N1 C1 12.6(4) 2_676 .
O7 Nd1 N1 C1 98.7(4) 1_554 .
O2 Nd1 N1 C1 179.5(4) . .
O3 Nd1 N1 C1 -114.3(4) 2_665 .
O1 Nd1 N1 C1 90.1(5) . .
O11 Nd1 N1 C1 -55.0(5) . .
O4 Nd1 N1 C1 -64.3(4) 2_665 .
N2 Nd1 N1 C1 177.3(5) . .
C20 Nd1 N1 C1 -90.0(4) 2_665 .
O8 Nd1 N1 C12 -170.7(4) 2_676 .
O7 Nd1 N1 C12 -84.7(4) 1_554 .
O2 Nd1 N1 C12 -3.8(4) . .
O3 Nd1 N1 C12 62.4(4) 2_665 .
O1 Nd1 N1 C12 -93.2(4) . .
O11 Nd1 N1 C12 121.6(4) . .
O4 Nd1 N1 C12 112.4(4) 2_665 .
N2 Nd1 N1 C12 -6.0(3) . .
C20 Nd1 N1 C12 86.7(4) 2_665 .
O8 Nd1 N2 C10 -150.5(4) 2_676 .
O7 Nd1 N2 C10 -97.0(4) 1_554 .
O2 Nd1 N2 C10 5.0(4) . .
O3 Nd1 N2 C10 86.4(4) 2_665 .
O1 Nd1 N2 C10 -32.9(4) . .
O11 Nd1 N2 C10 48.7(4) . .
O4 Nd1 N2 C10 123.1(4) 2_665 .
N1 Nd1 N2 C10 -176.6(4) . .
C20 Nd1 N2 C10 105.0(4) 2_665 .
O8 Nd1 N2 C11 30.5(4) 2_676 .
O7 Nd1 N2 C11 84.1(3) 1_554 .
O2 Nd1 N2 C11 -174.0(4) . .
O3 Nd1 N2 C11 -92.6(3) 2_665 .
O1 Nd1 N2 C11 148.2(3) . .
O11 Nd1 N2 C11 -130.3(3) . .
O4 Nd1 N2 C11 -55.8(3) 2_665 .
N1 Nd1 N2 C11 4.5(3) . .
C20 Nd1 N2 C11 -73.9(3) 2_665 .
O8 Nd1 O1 C13 -156.7(3) 2_676 .
O7 Nd1 O1 C13 118.2(3) 1_554 .
O2 Nd1 O1 C13 6.7(2) . .
O3 Nd1 O1 C13 -23.6(3) 2_665 .
O11 Nd1 O1 C13 -76.1(3) . .
O4 Nd1 O1 C13 -89.9(3) 2_665 .
N2 Nd1 O1 C13 55.4(3) . .
N1 Nd1 O1 C13 126.7(3) . .
C20 Nd1 O1 C13 -53.2(3) 2_665 .
O8 Nd1 O2 C13 18.1(3) 2_676 .
O7 Nd1 O2 C13 -70.9(3) 1_554 .
O3 Nd1 O2 C13 147.9(3) 2_665 .
O1 Nd1 O2 C13 -6.6(2) . .
O11 Nd1 O2 C13 70.4(3) . .
O4 Nd1 O2 C13 120.6(2) 2_665 .
N2 Nd1 O2 C13 -140.5(3) . .
N1 Nd1 O2 C13 -142.5(3) . .
C20 Nd1 O2 C13 135.2(3) 2_665 .
C12 N1 C1 C2 -3.3(8) . .
Nd1 N1 C1 C2 173.5(4) . .
N1 C1 C2 C3 1.8(10) . .
C1 C2 C3 C4 1.9(10) . .
C2 C3 C4 C12 -3.7(9) . .
C2 C3 C4 C5 177.0(6) . .
C3 C4 C5 C6 -178.2(7) . .
C12 C4 C5 C6 2.5(10) . .
C4 C5 C6 C7 -1.3(11) . .
C5 C6 C7 C8 178.5(6) . .
C5 C6 C7 C11 -0.8(10) . .
C11 C7 C8 C9 -0.6(9) . .
C6 C7 C8 C9 -180.0(6) . .
C7 C8 C9 C10 -1.0(9) . .
C11 N2 C10 C9 -0.5(8) . .
Nd1 N2 C10 C9 -179.4(4) . .
C8 C9 C10 N2 1.7(9) . .
C10 N2 C11 C7 -1.3(7) . .
Nd1 N2 C11 C7 177.7(4) . .
C10 N2 C11 C12 178.1(5) . .
Nd1 N2 C11 C12 -2.9(6) . .
C8 C7 C11 N2 1.9(8) . .
C6 C7 C11 N2 -178.8(5) . .
C8 C7 C11 C12 -177.6(5) . .
C6 C7 C11 C12 1.8(8) . .
C1 N1 C12 C4 1.2(8) . .
Nd1 N1 C12 C4 -175.6(4) . .
C1 N1 C12 C11 -175.8(5) . .
Nd1 N1 C12 C11 7.4(6) . .
C3 C4 C12 N1 2.2(8) . .
C5 C4 C12 N1 -178.4(5) . .
C3 C4 C12 C11 179.2(5) . .
C5 C4 C12 C11 -1.4(8) . .
N2 C11 C12 N1 -3.0(7) . .
C7 C11 C12 N1 176.5(5) . .
N2 C11 C12 C4 179.9(4) . .
C7 C11 C12 C4 -0.6(7) . .
Nd1 O1 C13 O2 -12.3(5) . .
Nd1 O1 C13 C14 168.4(4) . .
Nd1 O2 C13 O1 12.6(5) . .
Nd1 O2 C13 C14 -168.1(3) . .
O1 C13 C14 C15 25.7(6) . .
O2 C13 C14 C15 -153.7(4) . .
O1 C13 C14 C19 -156.1(4) . .
O2 C13 C14 C19 24.6(6) . .
C19 C14 C15 C16 -3.4(6) . .
C13 C14 C15 C16 175.0(4) . .
C14 C15 C16 C17 -2.3(7) . .
C14 C15 C16 S1 174.8(3) . .
O10 S1 C16 C15 23.3(4) . .
O9 S1 C16 C15 155.3(3) . .
C24 S1 C16 C15 -90.1(4) . .
O10 S1 C16 C17 -159.6(4) . .
O9 S1 C16 C17 -27.6(4) . .
C24 S1 C16 C17 87.0(4) . .
C15 C16 C17 C18 4.1(7) . .
S1 C16 C17 C18 -172.9(4) . .
C16 C17 C18 C19 -0.3(7) . .
C17 C18 C19 C14 -5.4(7) . .
C17 C18 C19 C20 165.1(4) . .
C15 C14 C19 C18 7.1(6) . .
C13 C14 C19 C18 -171.1(4) . .
C15 C14 C19 C20 -162.8(4) . .
C13 C14 C19 C20 19.0(7) . .
Nd1 O4 C20 O3 0.3(4) 2_665 .
Nd1 O4 C20 C19 -173.5(4) 2_665 .
Nd1 O3 C20 O4 -0.3(5) 2_665 .
Nd1 O3 C20 C19 173.6(3) 2_665 .
C18 C19 C20 O4 45.6(6) . .
C14 C19 C20 O4 -144.3(4) . .
C18 C19 C20 O3 -128.5(5) . .
C14 C19 C20 O3 41.5(6) . .
C18 C19 C20 Nd1 -73(3) . 2_665
C14 C19 C20 Nd1 97(3) . 2_665
O5 C21 C22 C23 40.7(7) . .
O6 C21 C22 C23 -133.9(5) . .
O5 C21 C22 C27 -143.5(6) . .
O6 C21 C22 C27 41.9(7) . .
C27 C22 C23 C24 1.4(7) . .
C21 C22 C23 C24 177.4(4) . .
C22 C23 C24 C25 0.5(7) . .
C22 C23 C24 S1 -175.4(3) . .
O10 S1 C24 C23 136.0(4) . .
O9 S1 C24 C23 5.0(4) . .
C16 S1 C24 C23 -110.4(4) . .
O10 S1 C24 C25 -39.8(5) . .
O9 S1 C24 C25 -170.8(4) . .
C16 S1 C24 C25 73.8(4) . .
C23 C24 C25 C26 -1.3(7) . .
S1 C24 C25 C26 174.5(4) . .
C24 C25 C26 C27 0.2(8) . .
C25 C26 C27 C22 1.6(7) . .
C25 C26 C27 C28 -179.2(4) . .
C23 C22 C27 C26 -2.4(7) . .
C21 C22 C27 C26 -178.1(4) . .
C23 C22 C27 C28 178.5(4) . .
C21 C22 C27 C28 2.8(7) . .
Nd1 O7 C28 O8 -83.7(9) 1_556 .
Nd1 O7 C28 C27 95.2(7) 1_556 .
Nd1 O8 C28 O7 16.3(12) 2_676 .
Nd1 O8 C28 C27 -162.6(6) 2_676 .
C26 C27 C28 O7 -127.2(5) . .
C22 C27 C28 O7 51.9(6) . .
C26 C27 C28 O8 51.8(6) . .
C22 C27 C28 O8 -129.1(5) . .
