#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179381 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327858.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_4327858
loop_
_publ_author_name
'Cai-Hong Zhan'
'Fei Wang'
'Yao Kang'
'Jian Zhang'
_publ_section_title
;
 Lanthanide-Thiophene-2,5-dicarboxylate Frameworks: Ionothermal Synthesis,
 Helical Structures, Photoluminescent Properties, and
 Single-Crystal-to-Single-Crystal Guest Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              523
_journal_page_last               530
_journal_paper_doi               10.1021/ic201986m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C39 H48 Cl0 N14 Nd2 O19 S3'
_chemical_formula_weight         1401.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.104(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3413(5)
_cell_length_b                   11.6871(3)
_cell_length_c                   27.8924(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5119.0(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19059
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             2799
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         8986
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0369
_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)+(0.0667P)²+6.7605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                7488
_reflns_number_total             8986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201986m_si_002_08.cif
_cod_data_source_block           8
_cod_database_code               4327858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd -0.067746(16) -0.02827(2) 0.419027(10) 0.01740(10) Uani 1 1 d .
Nd2 Nd 0.541306(17) 0.50794(2) 0.580594(10) 0.01853(10) Uani 1 1 d .
S1 S 0.28362(9) 0.21398(13) 0.52769(5) 0.0313(3) Uani 1 1 d .
S2 S -0.26392(8) 0.26632(13) 0.46525(5) 0.0276(3) Uani 1 1 d .
S3 S -0.23494(9) 0.22462(12) 0.23949(5) 0.0287(3) Uani 1 1 d .
O1 O 0.0571(2) 0.0951(3) 0.43932(14) 0.0316(9) Uani 1 1 d .
O2 O 0.1390(2) 0.0904(3) 0.52675(14) 0.0304(9) Uani 1 1 d .
O3 O 0.4368(3) 0.3513(4) 0.56656(15) 0.0444(12) Uani 1 1 d .
O4 O 0.4452(2) 0.3876(3) 0.49187(14) 0.0267(8) Uani 1 1 d .
O5 O -0.2040(3) -0.0334(3) 0.33551(14) 0.0331(10) Uani 1 1 d .
O6 O -0.1133(2) 0.0989(3) 0.33664(14) 0.0317(9) Uani 1 1 d .
O7 O -0.3276(2) 0.3965(4) 0.15265(14) 0.0324(9) Uani 1 1 d .
O8 O -0.4366(3) 0.2863(4) 0.10703(15) 0.0394(10) Uani 1 1 d .
O9 O -0.0423(2) 0.1198(3) 0.50345(14) 0.0269(8) Uani 1 1 d .
O10 O -0.1535(2) 0.1370(4) 0.42681(14) 0.0356(10) Uani 1 1 d .
O11 O -0.4034(2) 0.4019(4) 0.46900(14) 0.0321(9) Uani 1 1 d .
O12 O -0.3487(2) 0.4188(4) 0.55717(14) 0.0345(10) Uani 1 1 d .
O13 O -0.0015(4) -0.1049(5) 0.3644(2) 0.0681(17) Uani 1 1 d D
O14 O -0.1049(3) -0.2313(3) 0.40120(16) 0.0393(10) Uani 1 1 d .
O15 O 0.4889(3) 0.5314(4) 0.64817(17) 0.0433(11) Uani 1 1 d .
O16 O 0.6060(3) 0.3570(4) 0.64581(16) 0.0402(10) Uani 1 1 d .
O18 O -0.5712(5) 0.0776(7) 0.0774(3) 0.106(2) Uani 1 1 d D
O19 O -0.3531(3) -0.3331(5) 0.3096(2) 0.0574(13) Uani 1 1 d .
N1 N 0.0551(10) 0.0283(10) 0.3311(6) 0.224(10) Uani 1 1 d D
H1A H 0.0266 0.0852 0.3348 0.269 Uiso 1 1 calc R
N2 N 0.0799(14) -0.1387(12) 0.3228(9) 0.47(2) Uani 1 1 d D
H2A H 0.0711 -0.2113 0.3204 0.566 Uiso 1 1 calc R
N3 N -0.1952(4) -0.3766(5) 0.3983(2) 0.0635(19) Uani 1 1 d .
H3A H -0.2322 -0.3660 0.3663 0.076 Uiso 1 1 calc R
N4 N -0.0795(5) -0.3540(5) 0.4706(2) 0.0635(18) Uani 1 1 d .
H4A H -0.0288 -0.3318 0.4911 0.076 Uiso 1 1 calc R
N5 N 0.7473(4) 0.3459(10) 0.6678(3) 0.125(4) Uani 1 1 d D
H5A H 0.7462 0.3315 0.6373 0.150 Uiso 1 1 calc R
N6 N 0.7043(4) 0.3356(11) 0.7296(2) 0.125(4) Uani 1 1 d D
H6A H 0.6698 0.3333 0.7445 0.149 Uiso 1 1 calc R
N7 N 0.3992(5) 0.5654(7) 0.6866(3) 0.089(3) Uani 1 1 d .
H7A H 0.3924 0.4947 0.6925 0.107 Uiso 1 1 calc R
N8 N 0.4401(4) 0.7105(5) 0.6571(2) 0.0551(16) Uani 1 1 d .
H8A H 0.4659 0.7497 0.6423 0.066 Uiso 1 1 calc R
N11 N -0.6434(7) 0.0302(9) -0.0114(4) 0.128(4) Uani 1 1 d D
H11A H -0.6799 -0.0161 -0.0087 0.153 Uiso 1 1 calc R
N12 N -0.5349(6) 0.1435(7) 0.0124(3) 0.100(3) Uani 1 1 d D
H12A H -0.4902 0.1804 0.0329 0.121 Uiso 1 1 calc R
N13 N -0.3682(4) -0.1439(6) 0.3217(3) 0.0650(18) Uani 1 1 d .
H13A H -0.3241 -0.1201 0.3180 0.078 Uiso 1 1 calc R
N14 N -0.4642(4) -0.2594(5) 0.3235(2) 0.0530(15) Uani 1 1 d .
H14A H -0.4950 -0.3200 0.3173 0.064 Uiso 1 1 calc R
C1 C 0.1911(3) 0.1836(5) 0.4731(2) 0.0277(12) Uani 1 1 d .
C2 C 0.1911(4) 0.2309(5) 0.4286(2) 0.0361(15) Uani 1 1 d .
H2B H 0.1458 0.2243 0.3953 0.043 Uiso 1 1 calc R
C3 C 0.2669(3) 0.2910(5) 0.4381(2) 0.0334(14) Uani 1 1 d .
H3B H 0.2772 0.3278 0.4118 0.040 Uiso 1 1 calc R
C4 C 0.3229(3) 0.2891(5) 0.4899(2) 0.0286(13) Uani 1 1 d .
C5 C 0.1236(3) 0.1174(5) 0.4804(2) 0.0245(12) Uani 1 1 d .
C6 C 0.4072(3) 0.3449(5) 0.5176(2) 0.0258(12) Uani 1 1 d .
C7 C -0.2478(4) 0.0944(5) 0.2637(2) 0.0289(13) Uani 1 1 d .
C8 C -0.3223(4) 0.0433(6) 0.2303(2) 0.0426(16) Uani 1 1 d .
H8B H -0.3399 -0.0281 0.2366 0.051 Uiso 1 1 calc R
C9 C -0.3694(4) 0.1102(6) 0.1853(2) 0.0409(16) Uani 1 1 d .
H9A H -0.4214 0.0878 0.1587 0.049 Uiso 1 1 calc R
C10 C -0.3310(3) 0.2102(5) 0.1851(2) 0.0290(13) Uani 1 1 d .
C11 C -0.1849(3) 0.0504(5) 0.31509(19) 0.0257(12) Uani 1 1 d .
C12 C -0.3657(4) 0.3040(5) 0.1462(2) 0.0279(13) Uani 1 1 d .
C13 C -0.1591(3) 0.2310(4) 0.49975(19) 0.0220(11) Uani 1 1 d .
C14 C -0.1267(3) 0.2747(5) 0.5494(2) 0.0340(14) Uani 1 1 d .
H14B H -0.0704 0.2650 0.5738 0.041 Uiso 1 1 calc R
C15 C -0.1871(3) 0.3358(5) 0.5600(2) 0.0331(14) Uani 1 1 d .
H15A H -0.1749 0.3717 0.5922 0.040 Uiso 1 1 calc R
C16 C -0.2649(3) 0.3375(5) 0.5188(2) 0.0240(11) Uani 1 1 d .
C17 C -0.1165(3) 0.1595(4) 0.4748(2) 0.0228(11) Uani 1 1 d .
C18 C -0.3453(3) 0.3907(5) 0.5148(2) 0.0243(12) Uani 1 1 d .
C19 C 0.1348(12) -0.0794(18) 0.3025(9) 0.304(19) Uani 1 1 d D
H19A H 0.1944 -0.0972 0.3233 0.365 Uiso 1 1 calc R
H19B H 0.1193 -0.0981 0.2657 0.365 Uiso 1 1 calc R
C20 C 0.1159(10) 0.0407(14) 0.3089(6) 0.161(9) Uani 1 1 d D
H20A H 0.1664 0.0812 0.3329 0.193 Uiso 1 1 calc R
H20B H 0.0914 0.0804 0.2752 0.193 Uiso 1 1 calc R
C21 C 0.0468(6) -0.0698(10) 0.3445(3) 0.104(5) Uani 1 1 d D
C22 C -0.1266(7) -0.4416(7) 0.4847(4) 0.083(3) Uani 1 1 d .
H22A H -0.1449 -0.4133 0.5109 0.100 Uiso 1 1 calc R
H22B H -0.0924 -0.5099 0.4983 0.100 Uiso 1 1 calc R
C23 C -0.2030(7) -0.4655(7) 0.4318(4) 0.083(3) Uani 1 1 d .
H23A H -0.1991 -0.5409 0.4184 0.099 Uiso 1 1 calc R
H23B H -0.2563 -0.4593 0.4352 0.099 Uiso 1 1 calc R
C24 C -0.1256(4) -0.3122(5) 0.4212(2) 0.0396(15) Uani 1 1 d .
C25 C 0.7958(6) 0.326(2) 0.7585(4) 0.226(12) Uani 1 1 d D
H25A H 0.8136 0.2474 0.7680 0.271 Uiso 1 1 calc R
H25B H 0.8174 0.3732 0.7901 0.271 Uiso 1 1 calc R
C26 C 0.8229(6) 0.372(2) 0.7157(4) 0.256(14) Uani 1 1 d D
H26A H 0.8341 0.4539 0.7195 0.307 Uiso 1 1 calc R
H26B H 0.8727 0.3326 0.7166 0.307 Uiso 1 1 calc R
C27 C 0.6795(5) 0.3479(8) 0.6791(3) 0.060(2) Uani 1 1 d D
C28 C 0.3604(6) 0.6566(8) 0.7011(4) 0.086(3) Uani 1 1 d .
H28A H 0.3821 0.6625 0.7393 0.103 Uiso 1 1 calc R
H28B H 0.2991 0.6473 0.6860 0.103 Uiso 1 1 calc R
C29 C 0.3851(5) 0.7601(7) 0.6781(3) 0.063(2) Uani 1 1 d .
H29A H 0.3357 0.7956 0.6505 0.076 Uiso 1 1 calc R
H29B H 0.4150 0.8163 0.7052 0.076 Uiso 1 1 calc R
C30 C 0.4469(4) 0.5985(6) 0.6629(2) 0.0380(15) Uani 1 1 d .
C34 C -0.6406(10) 0.0595(11) -0.0601(5) 0.138(6) Uani 1 1 d D
H34A H -0.6929 0.0968 -0.0838 0.166 Uiso 1 1 calc R
H34B H -0.6316 -0.0078 -0.0775 0.166 Uiso 1 1 calc R
C35 C -0.5656(8) 0.1406(9) -0.0439(4) 0.099(4) Uani 1 1 d D
H35A H -0.5226 0.1116 -0.0543 0.119 Uiso 1 1 calc R
H35B H -0.5835 0.2159 -0.0592 0.119 Uiso 1 1 calc R
C36 C -0.5825(6) 0.0833(8) 0.0296(4) 0.078(3) Uani 1 1 d D
C37 C -0.4253(7) -0.0702(8) 0.3328(4) 0.078(3) Uani 1 1 d .
H37A H -0.4560 -0.0196 0.3033 0.094 Uiso 1 1 calc R
H37B H -0.3947 -0.0246 0.3643 0.094 Uiso 1 1 calc R
C38 C -0.4847(5) -0.1533(7) 0.3413(3) 0.063(2) Uani 1 1 d .
H38A H -0.4739 -0.1573 0.3783 0.075 Uiso 1 1 calc R
H38B H -0.5437 -0.1325 0.3204 0.075 Uiso 1 1 calc R
C39 C -0.3916(4) -0.2528(6) 0.3179(2) 0.0429(16) Uani 1 1 d .
N9 N -0.0070(9) -0.6270(11) 0.3035(6) 0.55(3) Uani 1 1 d D
H9B H 0.0008 -0.6615 0.2787 0.661 Uiso 1 1 calc R
C32 C -0.0313(7) -0.6699(13) 0.3467(6) 0.174(9) Uani 1 1 d D
H32A H 0.0175 -0.7091 0.3731 0.208 Uiso 1 1 calc R
H32B H -0.0764 -0.7260 0.3312 0.208 Uiso 1 1 calc R
N10 N -0.0271(11) -0.4776(14) 0.3581(6) 0.217(8) Uiso 1 1 d D
H10A H -0.0227 -0.4083 0.3693 0.260 Uiso 1 1 calc R
O17 O 0.0040(13) -0.4306(12) 0.2908(6) 0.310(9) Uiso 1 1 d D
C33 C -0.0023(12) -0.5254(13) 0.3166(6) 0.147(6) Uiso 1 1 d D
C31 C -0.0613(17) -0.5796(18) 0.3751(10) 0.268(13) Uiso 1 1 d D
H31A H -0.1228 -0.5776 0.3621 0.321 Uiso 1 1 calc R
H31B H -0.0352 -0.5896 0.4133 0.321 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
O2 Nd1 O13 141.03(17) 3_556 .
O2 Nd1 O9 74.42(12) 3_556 3_556
O13 Nd1 O9 89.64(15) . 3_556
O2 Nd1 O14 71.26(14) 3_556 .
O13 Nd1 O14 70.75(17) . .
O9 Nd1 O14 78.19(13) 3_556 .
O2 Nd1 O1 131.39(12) 3_556 .
O13 Nd1 O1 75.92(18) . .
O9 Nd1 O1 76.81(13) 3_556 .
O14 Nd1 O1 138.04(14) . .
O2 Nd1 O10 72.50(14) 3_556 .
O13 Nd1 O10 142.54(14) . .
O9 Nd1 O10 122.10(12) 3_556 .
O14 Nd1 O10 130.48(15) . .
O1 Nd1 O10 91.44(14) . .
O2 Nd1 O5 92.48(13) 3_556 .
O13 Nd1 O5 85.35(17) . .
O9 Nd1 O5 152.00(12) 3_556 .
O14 Nd1 O5 74.14(13) . .
O1 Nd1 O5 128.00(12) . .
O10 Nd1 O5 74.92(13) . .
O2 Nd1 O6 133.24(13) 3_556 .
O13 Nd1 O6 72.57(14) . .
O9 Nd1 O6 151.11(12) 3_556 .
O14 Nd1 O6 115.12(13) . .
O1 Nd1 O6 76.86(12) . .
O10 Nd1 O6 70.23(13) . .
O5 Nd1 O6 51.20(12) . .
O2 Nd1 O9 66.58(12) 3_556 .
O13 Nd1 O9 143.63(17) . .
O9 Nd1 O9 75.00(13) 3_556 .
O14 Nd1 O9 134.56(12) . .
O1 Nd1 O9 68.60(12) . .
O10 Nd1 O9 48.55(11) . .
O5 Nd1 O9 122.92(12) . .
O6 Nd1 O9 105.89(12) . .
O2 Nd1 C11 113.04(14) 3_556 .
O13 Nd1 C11 78.89(16) . .
O9 Nd1 C11 168.21(14) 3_556 .
O14 Nd1 C11 95.27(15) . .
O1 Nd1 C11 102.67(14) . .
O10 Nd1 C11 69.60(13) . .
O5 Nd1 C11 25.43(14) . .
O6 Nd1 C11 25.82(14) . .
O9 Nd1 C11 116.02(13) . .
O15 Nd2 O11 77.98(14) . 3_566
O15 Nd2 O16 73.04(15) . .
O11 Nd2 O16 140.03(14) 3_566 .
O15 Nd2 O4 141.24(14) . 3_666
O11 Nd2 O4 74.41(12) 3_566 3_666
O16 Nd2 O4 143.03(13) . 3_666
O15 Nd2 O3 73.62(15) . .
O11 Nd2 O3 75.81(15) 3_566 .
O16 Nd2 O3 70.05(15) . .
O4 Nd2 O3 123.63(12) 3_666 .
O15 Nd2 O12 146.12(14) . 1_655
O11 Nd2 O12 135.09(12) 3_566 1_655
O16 Nd2 O12 74.44(14) . 1_655
O4 Nd2 O12 68.97(13) 3_666 1_655
O3 Nd2 O12 103.80(15) . 1_655
O15 Nd2 O8 73.95(15) . 4_666
O11 Nd2 O8 75.05(14) 3_566 4_666
O16 Nd2 O8 120.81(14) . 4_666
O4 Nd2 O8 73.02(13) 3_666 4_666
O3 Nd2 O8 139.98(16) . 4_666
O12 Nd2 O8 116.20(15) 1_655 4_666
O15 Nd2 O7 80.92(14) . 4_666
O11 Nd2 O7 125.95(14) 3_566 4_666
O16 Nd2 O7 75.88(14) . 4_666
O4 Nd2 O7 93.79(12) 3_666 4_666
O3 Nd2 O7 142.01(13) . 4_666
O12 Nd2 O7 82.22(13) 1_655 4_666
O8 Nd2 O7 51.34(13) 4_666 4_666
O15 Nd2 O4 118.55(13) . .
O11 Nd2 O4 68.38(12) 3_566 .
O16 Nd2 O4 102.42(13) . .
O4 Nd2 O4 75.15(12) 3_666 .
O3 Nd2 O4 49.54(12) . .
O12 Nd2 O4 77.69(12) 1_655 .
O8 Nd2 O4 136.53(12) 4_666 .
O7 Nd2 O4 159.47(12) 4_666 .
O15 Nd2 C12 73.37(15) . 4_666
O11 Nd2 C12 100.45(15) 3_566 4_666
O16 Nd2 C12 97.00(16) . 4_666
O4 Nd2 C12 85.42(14) 3_666 4_666
O3 Nd2 C12 146.81(15) . 4_666
O12 Nd2 C12 101.60(15) 1_655 4_666
O8 Nd2 C12 26.10(15) 4_666 4_666
O7 Nd2 C12 25.52(14) 4_666 4_666
O4 Nd2 C12 159.51(14) . 4_666
O15 Nd2 C6 94.33(15) . .
O11 Nd2 C6 66.68(15) 3_566 .
O16 Nd2 C6 88.51(15) . .
O4 Nd2 C6 99.06(13) 3_666 .
O3 Nd2 C6 24.64(13) . .
O12 Nd2 C6 94.10(15) 1_655 .
O8 Nd2 C6 141.58(15) 4_666 .
O7 Nd2 C6 164.39(14) 4_666 .
O4 Nd2 C6 25.40(13) . .
C12 Nd2 C6 164.23(16) 4_666 .
O15 Nd2 Nd2 141.56(11) . 3_666
O11 Nd2 Nd2 66.12(9) 3_566 3_666
O16 Nd2 Nd2 128.37(11) . 3_666
O4 Nd2 Nd2 39.79(8) 3_666 3_666
O3 Nd2 Nd2 84.37(9) . 3_666
O12 Nd2 Nd2 69.15(8) 1_655 3_666
O8 Nd2 Nd2 107.80(9) 4_666 3_666
O7 Nd2 Nd2 131.27(9) 4_666 3_666
O4 Nd2 Nd2 35.36(7) . 3_666
C12 Nd2 Nd2 124.93(11) 4_666 3_666
C6 Nd2 Nd2 59.74(10) . 3_666
C1 S1 C4 91.5(3) . .
C13 S2 C16 91.6(2) . .
C7 S3 C10 91.2(3) . .
C5 O1 Nd1 135.0(3) . .
C5 O2 Nd1 141.2(3) . 3_556
C6 O3 Nd2 98.7(3) . .
C6 O4 Nd2 156.6(3) . 3_666
C6 O4 Nd2 87.4(3) . .
Nd2 O4 Nd2 104.85(12) 3_666 .
C11 O5 Nd1 94.4(3) . .
C11 O6 Nd1 91.9(3) . .
C12 O7 Nd2 91.4(3) . 4_465
C12 O8 Nd2 93.9(3) . 4_465
C17 O9 Nd1 155.9(3) . 3_556
C17 O9 Nd1 86.6(3) . .
Nd1 O9 Nd1 105.00(13) 3_556 .
C17 O10 Nd1 101.7(3) . .
C18 O11 Nd2 142.6(3) . 3_566
C18 O12 Nd2 134.8(3) . 1_455
C21 O13 Nd1 137.5(7) . .
C24 O14 Nd1 139.1(4) . .
C30 O15 Nd2 141.8(4) . .
C27 O16 Nd2 129.1(5) . .
C21 N1 C20 115.1(13) . .
C21 N1 H1A 122.4 . .
C20 N1 H1A 122.4 . .
C21 N2 C19 112.3(14) . .
C21 N2 H2A 123.9 . .
C19 N2 H2A 123.9 . .
C24 N3 C23 114.3(6) . .
C24 N3 H3A 122.8 . .
C23 N3 H3A 122.8 . .
C24 N4 C22 111.7(7) . .
C24 N4 H4A 124.2 . .
C22 N4 H4A 124.2 . .
C27 N5 C26 108.5(8) . .
C27 N5 H5A 125.7 . .
C26 N5 H5A 125.7 . .
C27 N6 C25 113.2(7) . .
C27 N6 H6A 123.4 . .
C25 N6 H6A 123.4 . .
C30 N7 C28 113.6(8) . .
C30 N7 H7A 123.2 . .
C28 N7 H7A 123.2 . .
C30 N8 C29 113.0(6) . .
C30 N8 H8A 123.5 . .
C29 N8 H8A 123.5 . .
C36 N11 C34 111.7(9) . .
C36 N11 H11A 124.1 . .
C34 N11 H11A 124.1 . .
C36 N12 C35 112.8(8) . .
C36 N12 H12A 123.6 . .
C35 N12 H12A 123.6 . .
C39 N13 C37 112.2(7) . .
C39 N13 H13A 123.9 . .
C37 N13 H13A 123.9 . .
C39 N14 C38 112.0(6) . .
C39 N14 H14A 124.0 . .
C38 N14 H14A 124.0 . .
C2 C1 C5 129.8(5) . .
C2 C1 S1 111.4(4) . .
C5 C1 S1 118.7(4) . .
C1 C2 C3 113.0(5) . .
C1 C2 H2B 123.5 . .
C3 C2 H2B 123.5 . .
C4 C3 C2 112.4(5) . .
C4 C3 H3B 123.8 . .
C2 C3 H3B 123.8 . .
C3 C4 C6 130.5(5) . .
C3 C4 S1 111.7(4) . .
C6 C4 S1 117.7(4) . .
O2 C5 O1 127.0(5) . .
O2 C5 C1 116.0(5) . .
O1 C5 C1 117.0(5) . .
O3 C6 O4 121.9(5) . .
O3 C6 C4 117.1(5) . .
O4 C6 C4 120.9(5) . .
O3 C6 Nd2 56.6(3) . .
O4 C6 Nd2 67.2(3) . .
C4 C6 Nd2 161.8(4) . .
C8 C7 C11 127.2(5) . .
C8 C7 S3 111.2(4) . .
C11 C7 S3 121.6(4) . .
C7 C8 C9 112.8(6) . .
C7 C8 H8B 123.6 . .
C9 C8 H8B 123.6 . .
C10 C9 C8 112.7(5) . .
C10 C9 H9A 123.7 . .
C8 C9 H9A 123.7 . .
C9 C10 C12 126.8(5) . .
C9 C10 S3 112.1(4) . .
C12 C10 S3 120.9(4) . .
O5 C11 O6 122.3(5) . .
O5 C11 C7 119.1(5) . .
O6 C11 C7 118.6(5) . .
O5 C11 Nd1 60.2(3) . .
O6 C11 Nd1 62.3(3) . .
C7 C11 Nd1 176.3(4) . .
O7 C12 O8 122.0(5) . .
O7 C12 C10 121.0(5) . .
O8 C12 C10 117.0(5) . .
O7 C12 Nd2 63.0(3) . 4_465
O8 C12 Nd2 60.0(3) . 4_465
C10 C12 Nd2 167.7(4) . 4_465
C14 C13 C17 128.7(5) . .
C14 C13 S2 111.4(4) . .
C17 C13 S2 119.9(4) . .
C13 C14 C15 112.7(5) . .
C13 C14 H14B 123.6 . .
C15 C14 H14B 123.6 . .
C16 C15 C14 113.1(5) . .
C16 C15 H15A 123.4 . .
C14 C15 H15A 123.4 . .
C15 C16 C18 129.3(5) . .
C15 C16 S2 111.1(4) . .
C18 C16 S2 119.6(4) . .
O10 C17 O9 121.3(5) . .
O10 C17 C13 119.8(4) . .
O9 C17 C13 118.9(5) . .
O12 C18 O11 126.6(5) . .
O12 C18 C16 117.3(5) . .
O11 C18 C16 116.1(4) . .
C20 C19 N2 100.9(11) . .
C20 C19 H19A 111.6 . .
N2 C19 H19A 111.6 . .
C20 C19 H19B 111.6 . .
N2 C19 H19B 111.6 . .
H19A C19 H19B 109.4 . .
N1 C20 C19 101.4(11) . .
N1 C20 H20A 111.5 . .
C19 C20 H20A 111.5 . .
N1 C20 H20B 111.5 . .
C19 C20 H20B 111.5 . .
H20A C20 H20B 109.3 . .
N1 C21 O13 128.6(8) . .
N1 C21 N2 108.0(8) . .
O13 C21 N2 121.4(12) . .
N4 C22 C23 102.8(6) . .
N4 C22 H22A 111.2 . .
C23 C22 H22A 111.2 . .
N4 C22 H22B 111.2 . .
C23 C22 H22B 111.2 . .
H22A C22 H22B 109.1 . .
N3 C23 C22 102.2(7) . .
N3 C23 H23A 111.3 . .
C22 C23 H23A 111.3 . .
N3 C23 H23B 111.3 . .
C22 C23 H23B 111.3 . .
H23A C23 H23B 109.2 . .
O14 C24 N3 126.7(6) . .
O14 C24 N4 125.4(6) . .
N3 C24 N4 107.9(6) . .
N6 C25 C26 99.3(7) . .
N6 C25 H25A 111.9 . .
C26 C25 H25A 111.9 . .
N6 C25 H25B 111.9 . .
C26 C25 H25B 111.9 . .
H25A C25 H25B 109.6 . .
N5 C26 C25 100.6(9) . .
N5 C26 H26A 111.7 . .
C25 C26 H26A 111.7 . .
N5 C26 H26B 111.7 . .
C25 C26 H26B 111.7 . .
H26A C26 H26B 109.4 . .
O16 C27 N6 126.5(7) . .
O16 C27 N5 123.8(6) . .
N6 C27 N5 109.6(7) . .
N7 C28 C29 103.1(7) . .
N7 C28 H28A 111.1 . .
C29 C28 H28A 111.1 . .
N7 C28 H28B 111.1 . .
C29 C28 H28B 111.1 . .
H28A C28 H28B 109.1 . .
N8 C29 C28 101.9(6) . .
N8 C29 H29A 111.4 . .
C28 C29 H29A 111.4 . .
N8 C29 H29B 111.4 . .
C28 C29 H29B 111.4 . .
H29A C29 H29B 109.3 . .
O15 C30 N7 123.8(7) . .
O15 C30 N8 127.9(6) . .
N7 C30 N8 108.2(6) . .
N11 C34 C35 103.8(9) . .
N11 C34 H34A 111.0 . .
C35 C34 H34A 111.0 . .
N11 C34 H34B 111.0 . .
C35 C34 H34B 111.0 . .
H34A C34 H34B 109.0 . .
N12 C35 C34 102.5(8) . .
N12 C35 H35A 111.3 . .
C34 C35 H35A 111.3 . .
N12 C35 H35B 111.3 . .
C34 C35 H35B 111.3 . .
H35A C35 H35B 109.2 . .
O18 C36 N12 124.8(9) . .
O18 C36 N11 126.2(9) . .
N12 C36 N11 109.0(8) . .
N13 C37 C38 103.0(7) . .
N13 C37 H37A 111.2 . .
C38 C37 H37A 111.2 . .
N13 C37 H37B 111.2 . .
C38 C37 H37B 111.2 . .
H37A C37 H37B 109.1 . .
N14 C38 C37 102.6(7) . .
N14 C38 H38A 111.2 . .
C37 C38 H38A 111.2 . .
N14 C38 H38B 111.2 . .
C37 C38 H38B 111.2 . .
H38A C38 H38B 109.2 . .
O19 C39 N13 125.3(7) . .
O19 C39 N14 126.3(7) . .
N13 C39 N14 108.4(7) . .
C33 N9 C32 95.1(14) . .
C33 N9 H9B 132.4 . .
C32 N9 H9B 132.4 . .
N9 C32 C31 116.8(13) . .
N9 C32 H32A 108.1 . .
C31 C32 H32A 108.1 . .
N9 C32 H32B 108.1 . .
C31 C32 H32B 108.1 . .
H32A C32 H32B 107.3 . .
C31 N10 C33 103.3(14) . .
C31 N10 H10A 128.3 . .
C33 N10 H10A 128.3 . .
N9 C33 O17 130.0(14) . .
N9 C33 N10 125.4(14) . .
O17 C33 N10 102.7(10) . .
N10 C31 C32 96.7(15) . .
N10 C31 H31A 112.4 . .
C32 C31 H31A 112.4 . .
N10 C31 H31B 112.4 . .
C32 C31 H31B 112.4 . .
H31A C31 H31B 110.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.435(4) 3_556
Nd1 O13 2.435(4) .
Nd1 O9 2.442(3) 3_556
Nd1 O14 2.454(4) .
Nd1 O1 2.458(4) .
Nd1 O10 2.503(4) .
Nd1 O5 2.518(4) .
Nd1 O6 2.564(4) .
Nd1 O9 2.802(4) .
Nd1 C11 2.895(5) .
Nd2 O15 2.431(4) .
Nd2 O11 2.436(4) 3_566
Nd2 O16 2.439(4) .
Nd2 O4 2.456(4) 3_666
Nd2 O3 2.487(4) .
Nd2 O12 2.492(4) 1_655
Nd2 O8 2.497(4) 4_666
Nd2 O7 2.565(4) 4_666
Nd2 O4 2.717(4) .
Nd2 C12 2.877(5) 4_666
Nd2 C6 2.944(5) .
Nd2 Nd2 4.1030(5) 3_666
S1 C1 1.715(5) .
S1 C4 1.720(5) .
S2 C13 1.708(5) .
S2 C16 1.715(5) .
S3 C7 1.718(6) .
S3 C10 1.721(5) .
O1 C5 1.261(6) .
O2 C5 1.245(6) .
O2 Nd1 2.435(4) 3_556
O3 C6 1.242(6) .
O4 C6 1.264(6) .
O4 Nd2 2.456(4) 3_666
O5 C11 1.247(7) .
O6 C11 1.261(7) .
O7 C12 1.240(7) .
O7 Nd2 2.565(3) 4_465
O8 C12 1.269(7) .
O8 Nd2 2.497(4) 4_465
O9 C17 1.280(6) .
O9 Nd1 2.442(3) 3_556
O10 C17 1.242(6) .
O11 C18 1.254(6) .
O11 Nd2 2.436(4) 3_566
O12 C18 1.250(6) .
O12 Nd2 2.492(4) 1_455
O13 C21 1.254(10) .
O14 C24 1.226(7) .
O15 C30 1.254(7) .
O16 C27 1.222(8) .
O18 C36 1.265(10) .
O19 C39 1.229(8) .
N1 C21 1.233(12) .
N1 C20 1.438(11) .
N1 H1A 0.8600 .
N2 C21 1.279(12) .
N2 C19 1.471(15) .
N2 H2A 0.8600 .
N3 C24 1.333(8) .
N3 C23 1.442(10) .
N3 H3A 0.8600 .
N4 C24 1.357(8) .
N4 C22 1.464(11) .
N4 H4A 0.8600 .
N5 C27 1.342(8) .
N5 C26 1.453(12) .
N5 H5A 0.8600 .
N6 C27 1.293(8) .
N6 C25 1.448(10) .
N6 H6A 0.8600 .
N7 C30 1.315(9) .
N7 C28 1.409(10) .
N7 H7A 0.8600 .
N8 C30 1.317(9) .
N8 C29 1.436(9) .
N8 H8A 0.8600 .
N11 C36 1.336(10) .
N11 C34 1.422(12) .
N11 H11A 0.8600 .
N12 C36 1.319(9) .
N12 C35 1.427(10) .
N12 H12A 0.8600 .
N13 C39 1.326(9) .
N13 C37 1.442(11) .
N13 H13A 0.8600 .
N14 C39 1.336(8) .
N14 C38 1.434(10) .
N14 H14A 0.8600 .
C1 C2 1.359(8) .
C1 C5 1.488(7) .
C2 C3 1.413(8) .
C2 H2B 0.9300 .
C3 C4 1.356(7) .
C3 H3B 0.9300 .
C4 C6 1.482(7) .
C7 C8 1.369(8) .
C7 C11 1.477(7) .
C8 C9 1.408(8) .
C8 H8B 0.9300 .
C9 C10 1.347(8) .
C9 H9A 0.9300 .
C10 C12 1.479(7) .
C12 Nd2 2.877(5) 4_465
C13 C14 1.354(7) .
C13 C17 1.471(7) .
C14 C15 1.400(8) .
C14 H14B 0.9300 .
C15 C16 1.353(7) .
C15 H15A 0.9300 .
C16 C18 1.489(7) .
C19 C20 1.470(16) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C22 C23 1.533(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C25 C26 1.555(13) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C28 C29 1.514(12) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C34 C35 1.514(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C37 C38 1.504(12) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
N9 C33 1.235(14) .
N9 C32 1.521(14) .
N9 H9B 0.8600 .
C32 C31 1.536(17) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
N10 C31 1.497(17) .
N10 C33 1.503(14) .
N10 H10A 0.8600 .
O17 C33 1.350(13) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
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
N5 H5A O12 0.86 2.37 2.942(7) 124.3 1_655
N6 H6A O19 0.86 2.02 2.803(8) 151.2 4_656
N7 H7A O19 0.86 2.00 2.844(9) 166.8 3_556
N8 H8A O8 0.86 2.33 3.011(7) 136.6 4_666
N8 H8A O18 0.86 2.60 3.279(10) 136.3 4_666
N11 H11A S1 0.86 2.71 3.479(10) 150.3 4_455
N14 H14A O16 0.86 2.58 3.141(7) 124.2 3_556
N14 H14A O15 0.86 2.64 3.347(8) 140.6 3_556
N9 H9B N9 0.86 2.37 3.10(3) 141.7 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
O2 Nd1 O1 C5 29.8(6) 3_556 .
O13 Nd1 O1 C5 -118.2(5) . .
O9 Nd1 O1 C5 -25.2(5) 3_556 .
O14 Nd1 O1 C5 -80.1(5) . .
O10 Nd1 O1 C5 97.5(5) . .
O5 Nd1 O1 C5 169.4(5) . .
O6 Nd1 O1 C5 166.8(5) . .
O9 Nd1 O1 C5 53.7(5) . .
C11 Nd1 O1 C5 166.9(5) . .
O15 Nd2 O3 C6 146.0(4) . .
O11 Nd2 O3 C6 64.7(4) 3_566 .
O16 Nd2 O3 C6 -136.5(4) . .
O4 Nd2 O3 C6 4.7(4) 3_666 .
O12 Nd2 O3 C6 -69.0(4) 1_655 .
O8 Nd2 O3 C6 109.0(4) 4_666 .
O7 Nd2 O3 C6 -164.0(3) 4_666 .
O4 Nd2 O3 C6 -8.9(3) . .
C12 Nd2 O3 C6 152.1(4) 4_666 .
Nd2 Nd2 O3 C6 -2.1(4) 3_666 .
O15 Nd2 O4 C6 -19.0(4) . .
O11 Nd2 O4 C6 -80.9(3) 3_566 .
O16 Nd2 O4 C6 58.3(3) . .
O4 Nd2 O4 C6 -159.7(4) 3_666 .
O3 Nd2 O4 C6 8.6(3) . .
O12 Nd2 O4 C6 129.1(3) 1_655 .
O8 Nd2 O4 C6 -115.7(3) 4_666 .
O7 Nd2 O4 C6 141.2(4) 4_666 .
C12 Nd2 O4 C6 -140.7(4) 4_666 .
Nd2 Nd2 O4 C6 -159.7(4) 3_666 .
O15 Nd2 O4 Nd2 140.72(15) . 3_666
O11 Nd2 O4 Nd2 78.81(15) 3_566 3_666
O16 Nd2 O4 Nd2 -142.00(14) . 3_666
O4 Nd2 O4 Nd2 0.0 3_666 3_666
O3 Nd2 O4 Nd2 168.3(2) . 3_666
O12 Nd2 O4 Nd2 -71.21(14) 1_655 3_666
O8 Nd2 O4 Nd2 44.0(2) 4_666 3_666
O7 Nd2 O4 Nd2 -59.1(4) 4_666 3_666
C12 Nd2 O4 Nd2 19.0(5) 4_666 3_666
C6 Nd2 O4 Nd2 159.7(4) . 3_666
O2 Nd1 O5 C11 145.2(3) 3_556 .
O13 Nd1 O5 C11 -73.8(3) . .
O9 Nd1 O5 C11 -154.2(3) 3_556 .
O14 Nd1 O5 C11 -145.1(4) . .
O1 Nd1 O5 C11 -5.7(4) . .
O10 Nd1 O5 C11 74.1(3) . .
O6 Nd1 O5 C11 -2.5(3) . .
O9 Nd1 O5 C11 81.7(3) . .
O2 Nd1 O6 C11 -44.8(4) 3_556 .
O13 Nd1 O6 C11 100.7(4) . .
O9 Nd1 O6 C11 155.0(3) 3_556 .
O14 Nd1 O6 C11 42.6(3) . .
O1 Nd1 O6 C11 179.8(3) . .
O10 Nd1 O6 C11 -83.8(3) . .
O5 Nd1 O6 C11 2.4(3) . .
O9 Nd1 O6 C11 -117.3(3) . .
O2 Nd1 O9 C17 -79.4(3) 3_556 .
O13 Nd1 O9 C17 133.4(3) . .
O9 Nd1 O9 C17 -158.6(4) 3_556 .
O14 Nd1 O9 C17 -102.8(3) . .
O1 Nd1 O9 C17 119.9(3) . .
O10 Nd1 O9 C17 7.5(3) . .
O5 Nd1 O9 C17 -2.4(3) . .
O6 Nd1 O9 C17 51.4(3) . .
C11 Nd1 O9 C17 25.9(3) . .
O2 Nd1 O9 Nd1 79.23(15) 3_556 3_556
O13 Nd1 O9 Nd1 -68.0(3) . 3_556
O9 Nd1 O9 Nd1 0.0 3_556 3_556
O14 Nd1 O9 Nd1 55.9(2) . 3_556
O1 Nd1 O9 Nd1 -81.45(14) . 3_556
O10 Nd1 O9 Nd1 166.1(2) . 3_556
O5 Nd1 O9 Nd1 156.27(12) . 3_556
O6 Nd1 O9 Nd1 -150.02(13) . 3_556
C11 Nd1 O9 Nd1 -175.52(15) . 3_556
O2 Nd1 O10 C17 66.0(3) 3_556 .
O13 Nd1 O10 C17 -135.7(4) . .
O9 Nd1 O10 C17 8.1(4) 3_556 .
O14 Nd1 O10 C17 110.6(3) . .
O1 Nd1 O10 C17 -67.2(3) . .
O5 Nd1 O10 C17 163.6(4) . .
O6 Nd1 O10 C17 -142.7(4) . .
O9 Nd1 O10 C17 -7.8(3) . .
C11 Nd1 O10 C17 -170.2(4) . .
O2 Nd1 O13 C21 -164.6(7) 3_556 .
O9 Nd1 O13 C21 -100.4(8) 3_556 .
O14 Nd1 O13 C21 -178.0(8) . .
O1 Nd1 O13 C21 -23.9(8) . .
O10 Nd1 O13 C21 49.5(9) . .
O5 Nd1 O13 C21 107.2(8) . .
O6 Nd1 O13 C21 56.5(8) . .
O9 Nd1 O13 C21 -36.8(9) . .
C11 Nd1 O13 C21 82.3(8) . .
O2 Nd1 O14 C24 -16.9(6) 3_556 .
O13 Nd1 O14 C24 154.2(7) . .
O9 Nd1 O14 C24 60.4(7) 3_556 .
O1 Nd1 O14 C24 114.9(6) . .
O10 Nd1 O14 C24 -61.9(7) . .
O5 Nd1 O14 C24 -115.2(7) . .
O6 Nd1 O14 C24 -146.7(6) . .
O9 Nd1 O14 C24 5.7(7) . .
C11 Nd1 O14 C24 -129.5(7) . .
O11 Nd2 O15 C30 -36.2(7) 3_566 .
O16 Nd2 O15 C30 171.7(7) . .
O4 Nd2 O15 C30 9.1(8) 3_666 .
O3 Nd2 O15 C30 -114.7(7) . .
O12 Nd2 O15 C30 154.8(6) 1_655 .
O8 Nd2 O15 C30 41.5(7) 4_666 .
O7 Nd2 O15 C30 93.8(7) 4_666 .
O4 Nd2 O15 C30 -93.1(7) . .
C12 Nd2 O15 C30 68.8(7) 4_666 .
C6 Nd2 O15 C30 -101.2(7) . .
Nd2 Nd2 O15 C30 -57.0(7) 3_666 .
O15 Nd2 O16 C27 -106.9(6) . .
O11 Nd2 O16 C27 -152.3(5) 3_566 .
O4 Nd2 O16 C27 55.0(7) 3_666 .
O3 Nd2 O16 C27 174.8(6) . .
O12 Nd2 O16 C27 63.4(6) 1_655 .
O8 Nd2 O16 C27 -48.2(6) 4_666 .
O7 Nd2 O16 C27 -22.3(6) 4_666 .
O4 Nd2 O16 C27 136.7(6) . .
C12 Nd2 O16 C27 -36.7(6) 4_666 .
C6 Nd2 O16 C27 158.1(6) . .
Nd2 Nd2 O16 C27 109.7(6) 3_666 .
C4 S1 C1 C2 -0.8(5) . .
C4 S1 C1 C5 -178.3(5) . .
C5 C1 C2 C3 178.0(6) . .
S1 C1 C2 C3 0.9(7) . .
C1 C2 C3 C4 -0.5(8) . .
C2 C3 C4 C6 -176.7(6) . .
C2 C3 C4 S1 -0.1(7) . .
C1 S1 C4 C3 0.5(5) . .
C1 S1 C4 C6 177.6(5) . .
Nd1 O2 C5 O1 -18.1(10) 3_556 .
Nd1 O2 C5 C1 161.5(4) 3_556 .
Nd1 O1 C5 O2 -10.6(9) . .
Nd1 O1 C5 C1 169.8(4) . .
C2 C1 C5 O2 -175.5(6) . .
S1 C1 C5 O2 1.5(7) . .
C2 C1 C5 O1 4.2(9) . .
S1 C1 C5 O1 -178.9(4) . .
Nd2 O3 C6 O4 17.2(6) . .
Nd2 O3 C6 C4 -160.2(4) . .
Nd2 O4 C6 O3 -138.2(7) 3_666 .
Nd2 O4 C6 O3 -15.6(6) . .
Nd2 O4 C6 C4 39.1(12) 3_666 .
Nd2 O4 C6 C4 161.8(5) . .
Nd2 O4 C6 Nd2 -122.6(9) 3_666 .
C3 C4 C6 O3 163.8(6) . .
S1 C4 C6 O3 -12.5(7) . .
C3 C4 C6 O4 -13.6(10) . .
S1 C4 C6 O4 170.0(4) . .
C3 C4 C6 Nd2 98.7(13) . .
S1 C4 C6 Nd2 -77.7(13) . .
O15 Nd2 C6 O3 -32.5(4) . .
O11 Nd2 C6 O3 -107.4(4) 3_566 .
O16 Nd2 C6 O3 40.4(4) . .
O4 Nd2 C6 O3 -176.0(4) 3_666 .
O12 Nd2 C6 O3 114.6(4) 1_655 .
O8 Nd2 C6 O3 -102.0(4) 4_666 .
O7 Nd2 C6 O3 39.0(7) 4_666 .
O4 Nd2 C6 O3 164.2(6) . .
C12 Nd2 C6 O3 -70.5(7) 4_666 .
Nd2 Nd2 C6 O3 177.6(4) 3_666 .
O15 Nd2 C6 O4 163.3(3) . .
O11 Nd2 C6 O4 88.4(3) 3_566 .
O16 Nd2 C6 O4 -123.8(3) . .
O4 Nd2 C6 O4 19.8(4) 3_666 .
O3 Nd2 C6 O4 -164.2(6) . .
O12 Nd2 C6 O4 -49.5(3) 1_655 .
O8 Nd2 C6 O4 93.9(4) 4_666 .
O7 Nd2 C6 O4 -125.2(5) 4_666 .
C12 Nd2 C6 O4 125.3(5) 4_666 .
Nd2 Nd2 C6 O4 13.4(3) 3_666 .
O15 Nd2 C6 C4 42.7(12) . .
O11 Nd2 C6 C4 -32.2(12) 3_566 .
O16 Nd2 C6 C4 115.6(12) . .
O4 Nd2 C6 C4 -100.8(12) 3_666 .
O3 Nd2 C6 C4 75.3(12) . .
O12 Nd2 C6 C4 -170.1(12) 1_655 .
O8 Nd2 C6 C4 -26.7(13) 4_666 .
O7 Nd2 C6 C4 114.2(12) 4_666 .
O4 Nd2 C6 C4 -120.6(13) . .
C12 Nd2 C6 C4 4.7(16) 4_666 .
Nd2 Nd2 C6 C4 -107.2(12) 3_666 .
C10 S3 C7 C8 0.9(5) . .
C10 S3 C7 C11 -177.4(5) . .
C11 C7 C8 C9 177.6(6) . .
S3 C7 C8 C9 -0.6(8) . .
C7 C8 C9 C10 -0.1(9) . .
C8 C9 C10 C12 -175.0(6) . .
C8 C9 C10 S3 0.8(8) . .
C7 S3 C10 C9 -1.0(5) . .
C7 S3 C10 C12 175.1(5) . .
Nd1 O5 C11 O6 4.6(6) . .
Nd1 O5 C11 C7 -175.8(4) . .
Nd1 O6 C11 O5 -4.5(6) . .
Nd1 O6 C11 C7 175.9(4) . .
C8 C7 C11 O5 -11.1(9) . .
S3 C7 C11 O5 167.0(4) . .
C8 C7 C11 O6 168.5(6) . .
S3 C7 C11 O6 -13.4(7) . .
C8 C7 C11 Nd1 -89(7) . .
S3 C7 C11 Nd1 89(7) . .
O2 Nd1 C11 O5 -38.3(4) 3_556 .
O13 Nd1 C11 O5 102.8(4) . .
O9 Nd1 C11 O5 89.2(8) 3_556 .
O14 Nd1 C11 O5 33.6(3) . .
O1 Nd1 C11 O5 175.4(3) . .
O10 Nd1 C11 O5 -97.8(3) . .
O6 Nd1 C11 O5 175.6(5) . .
O9 Nd1 C11 O5 -112.4(3) . .
O2 Nd1 C11 O6 146.1(3) 3_556 .
O13 Nd1 C11 O6 -72.8(3) . .
O9 Nd1 C11 O6 -86.4(8) 3_556 .
O14 Nd1 C11 O6 -142.0(3) . .
O1 Nd1 C11 O6 -0.2(3) . .
O10 Nd1 C11 O6 86.6(3) . .
O5 Nd1 C11 O6 -175.6(5) . .
O9 Nd1 C11 O6 72.0(3) . .
O2 Nd1 C11 C7 42(7) 3_556 .
O13 Nd1 C11 C7 -177(7) . .
O9 Nd1 C11 C7 169(6) 3_556 .
O14 Nd1 C11 C7 113(7) . .
O1 Nd1 C11 C7 -105(7) . .
O10 Nd1 C11 C7 -18(7) . .
O5 Nd1 C11 C7 80(7) . .
O6 Nd1 C11 C7 -105(7) . .
O9 Nd1 C11 C7 -33(7) . .
Nd2 O7 C12 O8 11.7(5) 4_465 .
Nd2 O7 C12 C10 -166.6(5) 4_465 .
Nd2 O8 C12 O7 -12.0(6) 4_465 .
Nd2 O8 C12 C10 166.4(4) 4_465 .
C9 C10 C12 O7 173.5(6) . .
S3 C10 C12 O7 -2.0(7) . .
C9 C10 C12 O8 -4.9(9) . .
S3 C10 C12 O8 179.6(4) . .
C9 C10 C12 Nd2 68(2) . 4_465
S3 C10 C12 Nd2 -107.7(19) . 4_465
C16 S2 C13 C14 -1.5(5) . .
C16 S2 C13 C17 177.4(4) . .
C17 C13 C14 C15 -177.9(6) . .
S2 C13 C14 C15 0.8(7) . .
C13 C14 C15 C16 0.6(8) . .
C14 C15 C16 C18 178.6(6) . .
C14 C15 C16 S2 -1.6(7) . .
C13 S2 C16 C15 1.8(5) . .
C13 S2 C16 C18 -178.4(5) . .
Nd1 O10 C17 O9 15.2(6) . .
Nd1 O10 C17 C13 -163.5(4) . .
Nd1 O9 C17 O10 -133.5(7) 3_556 .
Nd1 O9 C17 O10 -13.3(5) . .
Nd1 O9 C17 C13 45.2(11) 3_556 .
Nd1 O9 C17 C13 165.4(4) . .
C14 C13 C17 O10 -172.4(6) . .
S2 C13 C17 O10 9.1(7) . .
C14 C13 C17 O9 8.9(9) . .
S2 C13 C17 O9 -169.7(4) . .
Nd2 O12 C18 O11 -0.3(9) 1_455 .
Nd2 O12 C18 C16 -179.6(4) 1_455 .
Nd2 O11 C18 O12 11.4(10) 3_566 .
Nd2 O11 C18 C16 -169.3(4) 3_566 .
C15 C16 C18 O12 -15.9(9) . .
S2 C16 C18 O12 164.4(4) . .
C15 C16 C18 O11 164.7(6) . .
S2 C16 C18 O11 -15.0(7) . .
C21 N2 C19 C20 -9(3) . .
C21 N1 C20 C19 10(2) . .
N2 C19 C20 N1 0(2) . .
C20 N1 C21 O13 -179.5(12) . .
C20 N1 C21 N2 -16(2) . .
Nd1 O13 C21 N1 -28(2) . .
Nd1 O13 C21 N2 170.3(13) . .
C19 N2 C21 N1 15(2) . .
C19 N2 C21 O13 -179.6(14) . .
C24 N4 C22 C23 11.1(10) . .
C24 N3 C23 C22 4.5(11) . .
N4 C22 C23 N3 -8.8(10) . .
Nd1 O14 C24 N3 124.6(7) . .
Nd1 O14 C24 N4 -57.6(10) . .
C23 N3 C24 O14 -179.6(8) . .
C23 N3 C24 N4 2.3(10) . .
C22 N4 C24 O14 173.1(7) . .
C22 N4 C24 N3 -8.7(9) . .
C27 N6 C25 C26 16(2) . .
C27 N5 C26 C25 28.9(18) . .
N6 C25 C26 N5 -25.7(19) . .
Nd2 O16 C27 N6 124.4(10) . .
Nd2 O16 C27 N5 -57.8(13) . .
C25 N6 C27 O16 179.4(13) . .
C25 N6 C27 N5 1.2(17) . .
C26 N5 C27 O16 161.5(12) . .
C26 N5 C27 N6 -20.4(16) . .
C30 N7 C28 C29 4.8(11) . .
C30 N8 C29 C28 2.3(9) . .
N7 C28 C29 N8 -4.0(10) . .
Nd2 O15 C30 N7 148.7(7) . .
Nd2 O15 C30 N8 -29.5(11) . .
C28 N7 C30 O15 177.9(7) . .
C28 N7 C30 N8 -3.6(11) . .
C29 N8 C30 O15 179.0(7) . .
C29 N8 C30 N7 0.5(9) . .
C36 N11 C34 C35 0.9(16) . .
C36 N12 C35 C34 -3.5(13) . .
N11 C34 C35 N12 1.5(14) . .
C35 N12 C36 O18 -176.0(10) . .
C35 N12 C36 N11 4.2(14) . .
C34 N11 C36 O18 177.1(12) . .
C34 N11 C36 N12 -3.1(15) . .
C39 N13 C37 C38 5.9(9) . .
C39 N14 C38 C37 13.7(8) . .
N13 C37 C38 N14 -11.1(8) . .
C37 N13 C39 O19 -178.6(7) . .
C37 N13 C39 N14 2.5(9) . .
C38 N14 C39 O19 170.4(7) . .
C38 N14 C39 N13 -10.7(8) . .
C33 N9 C32 C31 15(2) . .
C32 N9 C33 O17 -168(2) . .
C32 N9 C33 N10 -7(2) . .
C31 N10 C33 N9 -3(3) . .
C31 N10 C33 O17 162.5(19) . .
C33 N10 C31 C32 11(2) . .
N9 C32 C31 N10 -17(2) . .
