#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:58:51 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/21/7042198.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_7042198
loop_
_publ_author_name
'Khalfaoui, Ouafa'
'Beghidja, Adel'
'Long, Jérôme'
'Boussadia, Ahlem'
'Beghidja, Chahrazed'
'Guari, Yannick'
'Larionova, Joulia'
_publ_section_title
;
 Cinnamic acid derivative rare-earth dinuclear complexes and
 one-dimensional architectures: synthesis, characterization and magnetic
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3943
_journal_page_last               3952
_journal_paper_doi               10.1039/c7dt00326a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C32 H33 Nd O10 S'
_chemical_formula_sum            'C32 H33 Nd O10 S'
_chemical_formula_weight         753.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1nbw62
_audit_creation_date             2016-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-01-26 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                83.4560(10)
_cell_angle_beta                 81.0410(10)
_cell_angle_gamma                88.2160(10)
_cell_formula_units_Z            2
_cell_length_a                   7.70450(10)
_cell_length_b                   13.4545(3)
_cell_length_c                   16.0890(3)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.68
_cell_volume                     1636.56(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.787
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0264P)²+0.6311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5969
_reflns_number_total             6680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00326a2.cif
_cod_data_source_block           FM4
_cod_depositor_comments
'Adding full bibliography for 7042193--7042199.cif.'
_cod_database_code               7042198
_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.
;
_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
2. Others
 Fixed X: H12(0.2156)
 Fixed Y: H12(0.8347)
 Fixed Z: H12(0.3804)
3.a Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C15(H15), C16(H16), C17(H17),
 C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
Nd1 Nd 0.75416(2) 0.95031(2) 0.47591(2) 0.02018(5) Uani 1 1 d .
S1 S 0.91620(12) 0.71810(6) 0.56877(5) 0.0493(2) Uani 1 1 d .
O1 O 0.9406(2) 0.94003(14) 0.33374(11) 0.0332(4) Uani 1 1 d .
O2 O 1.0687(2) 1.02486(14) 0.41503(10) 0.0287(4) Uani 1 1 d .
O3 O 1.2389(3) 1.04206(18) -0.11108(12) 0.0498(6) Uani 1 1 d .
O4 O 0.6282(2) 0.82318(14) 0.40047(12) 0.0355(4) Uani 1 1 d .
O5 O 0.4356(2) 0.94047(13) 0.43623(11) 0.0290(4) Uani 1 1 d .
O6 O 0.2742(3) 0.41957(16) 0.22530(17) 0.0593(7) Uani 1 1 d .
O7 O 0.5826(2) 0.84125(13) 0.58909(11) 0.0320(4) Uani 1 1 d .
O8 O 0.6948(2) 1.10124(15) 0.38680(12) 0.0406(5) Uani 1 1 d .
O9 O 0.2860(4) 0.48901(18) 0.98072(16) 0.0664(7) Uani 1 1 d .
O10 O 0.9391(2) 0.79985(14) 0.49559(12) 0.0378(5) Uani 1 1 d .
C1 C 1.0571(3) 0.99891(19) 0.34179(15) 0.0245(5) Uani 1 1 d .
C2 C 1.1797(3) 1.0420(2) 0.26778(16) 0.0294(6) Uani 1 1 d .
H2 H 1.2659 1.0857 0.2752 0.035 Uiso 1 1 calc R
C3 C 1.1684(3) 1.0190(2) 0.19047(16) 0.0294(6) Uani 1 1 d .
H3 H 1.0865 0.9707 0.1877 0.035 Uiso 1 1 calc R
C4 C 1.2678(3) 1.0597(2) 0.10936(15) 0.0275(5) Uani 1 1 d .
C5 C 1.2190(3) 1.0328(2) 0.03540(15) 0.0312(6) Uani 1 1 d .
H5 H 1.1299 0.9868 0.0389 0.037 Uiso 1 1 calc R
C6 C 1.3011(3) 1.0736(2) -0.04354(16) 0.0327(6) Uani 1 1 d .
C7 C 1.4353(4) 1.1404(2) -0.04933(17) 0.0364(6) Uani 1 1 d .
H7 H 1.4911 1.1679 -0.1020 0.044 Uiso 1 1 calc R
C8 C 1.4863(4) 1.1663(2) 0.02409(18) 0.0380(7) Uani 1 1 d .
H8 H 1.5773 1.2112 0.0202 0.046 Uiso 1 1 calc R
C9 C 1.4053(4) 1.1269(2) 0.10266(17) 0.0338(6) Uani 1 1 d .
H9 H 1.4419 1.1449 0.1512 0.041 Uiso 1 1 calc R
C10 C 1.3217(5) 1.0802(3) -0.19413(18) 0.0606(10) Uani 1 1 d .
H10A H 1.2666 1.0527 -0.2358 0.091 Uiso 1 1 calc R
H10B H 1.3100 1.1518 -0.2011 0.091 Uiso 1 1 calc R
H10C H 1.4441 1.0618 -0.2011 0.091 Uiso 1 1 calc R
C11 C 0.4753(3) 0.85793(19) 0.40537(15) 0.0256(5) Uani 1 1 d .
C12 C 0.3366(3) 0.8040(2) 0.37501(17) 0.0301(6) Uani 1 1 d .
H12 H 0.2156 0.8347 0.3804 0.049(9) Uiso 1 1 d .
C13 C 0.3724(4) 0.7229(2) 0.33665(19) 0.0344(6) Uani 1 1 d .
H13 H 0.488(4) 0.698(2) 0.3288(18) 0.041(8) Uiso 1 1 d .
C14 C 0.2487(4) 0.6612(2) 0.30478(18) 0.0349(6) Uani 1 1 d .
C15 C 0.0729(4) 0.6885(2) 0.3019(2) 0.0475(8) Uani 1 1 d .
H15 H 0.0290 0.7490 0.3198 0.057 Uiso 1 1 calc R
C16 C -0.0346(4) 0.6253(3) 0.2725(2) 0.0513(9) Uani 1 1 d .
H16 H -0.1512 0.6442 0.2707 0.062 Uiso 1 1 calc R
C17 C 0.0252(4) 0.5346(2) 0.24564(19) 0.0425(7) Uani 1 1 d .
H17 H -0.0502 0.4931 0.2261 0.051 Uiso 1 1 calc R
C18 C 0.1983(4) 0.5066(2) 0.24816(18) 0.0376(7) Uani 1 1 d .
C19 C 0.3075(4) 0.5702(2) 0.27812(18) 0.0374(7) Uani 1 1 d .
H19 H 0.4239 0.5510 0.2803 0.045 Uiso 1 1 calc R
C20 C 0.1752(5) 0.3552(3) 0.1859(3) 0.0635(10) Uani 1 1 d .
H20A H 0.2443 0.2967 0.1731 0.095 Uiso 1 1 calc R
H20B H 0.0697 0.3357 0.2236 0.095 Uiso 1 1 calc R
H20C H 0.1452 0.3901 0.1345 0.095 Uiso 1 1 calc R
C21 C 0.4306(3) 0.84255(19) 0.63134(16) 0.0273(5) Uani 1 1 d .
C22 C 0.3985(3) 0.77306(19) 0.71118(16) 0.0293(6) Uani 1 1 d .
H22 H 0.4755 0.7195 0.7193 0.035 Uiso 1 1 calc R
C23 C 0.2632(3) 0.7859(2) 0.77057(16) 0.0308(6) Uani 1 1 d .
H23 H 0.1869 0.8383 0.7577 0.037 Uiso 1 1 calc R
C24 C 0.2168(3) 0.7289(2) 0.85417(17) 0.0313(6) Uani 1 1 d .
C25 C 0.1003(4) 0.7728(2) 0.91413(19) 0.0429(7) Uani 1 1 d .
H25 H 0.0539 0.8362 0.9007 0.051 Uiso 1 1 calc R
C26 C 0.0523(4) 0.7226(3) 0.9942(2) 0.0546(9) Uani 1 1 d .
H26 H -0.0247 0.7529 1.0345 0.066 Uiso 1 1 calc R
C27 C 0.1175(4) 0.6292(3) 1.0139(2) 0.0557(9) Uani 1 1 d .
H27 H 0.0846 0.5958 1.0677 0.067 Uiso 1 1 calc R
C28 C 0.2326(4) 0.5835(2) 0.95429(19) 0.0434(7) Uani 1 1 d .
C29 C 0.2845(4) 0.6333(2) 0.87443(17) 0.0342(6) Uani 1 1 d .
H29 H 0.3637 0.6034 0.8347 0.041 Uiso 1 1 calc R
C30 C 0.3916(6) 0.4343(3) 0.9212(3) 0.0771(12) Uani 1 1 d .
H30A H 0.4192 0.3696 0.9481 0.116 Uiso 1 1 calc R
H30B H 0.3288 0.4264 0.8753 0.116 Uiso 1 1 calc R
H30C H 0.4983 0.4698 0.8996 0.116 Uiso 1 1 calc R
C31 C 1.1212(6) 0.6523(3) 0.5590(3) 0.0812(13) Uani 1 1 d .
H31A H 1.1470 0.6301 0.5037 0.122 Uiso 1 1 calc GR
H31B H 1.1148 0.5954 0.6012 0.122 Uiso 1 1 calc GR
H31C H 1.2123 0.6958 0.5668 0.122 Uiso 1 1 calc GR
C32 C 0.7851(6) 0.6288(3) 0.5354(3) 0.0832(13) Uani 1 1 d .
H32A H 0.6710 0.6573 0.5302 0.125 Uiso 1 1 calc GR
H32B H 0.7734 0.5707 0.5763 0.125 Uiso 1 1 calc GR
H32C H 0.8401 0.6101 0.4815 0.125 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'
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
O1 Nd1 Nd1 127.73(4) . 2_676
O1 Nd1 O2 50.05(5) . .
O1 Nd1 O5 100.97(5) . .
O1 Nd1 C1 24.70(6) . .
O1 Nd1 C11 86.23(6) . .
O2 Nd1 Nd1 114.46(4) 2_776 2_676
O2 Nd1 Nd1 138.42(4) . 2_676
O2 Nd1 O1 111.93(6) 2_776 .
O2 Nd1 O2 66.22(6) 2_776 .
O2 Nd1 O4 145.10(6) 2_776 .
O2 Nd1 O5 146.91(5) 2_776 .
O2 Nd1 O5 77.71(6) 2_776 2_676
O2 Nd1 O7 83.98(6) 2_776 .
O2 Nd1 O10 72.38(6) 2_776 .
O2 Nd1 C1 25.74(6) . .
O2 Nd1 C1 90.81(6) 2_776 .
O2 Nd1 C11 135.70(6) . .
O2 Nd1 C11 155.17(6) 2_776 .
O4 Nd1 Nd1 84.25(4) . 2_676
O4 Nd1 O1 70.72(6) . .
O4 Nd1 O2 119.73(6) . .
O4 Nd1 O5 50.40(5) . .
O4 Nd1 C1 95.36(6) . .
O4 Nd1 C11 24.79(6) . .
O5 Nd1 Nd1 38.25(4) 2_676 2_676
O5 Nd1 Nd1 35.01(4) . 2_676
O5 Nd1 O1 144.68(6) 2_676 .
O5 Nd1 O2 141.33(5) . .
O5 Nd1 O2 113.95(6) 2_676 .
O5 Nd1 O4 121.37(6) 2_676 .
O5 Nd1 O5 73.27(6) 2_676 .
O5 Nd1 O10 138.18(6) 2_676 .
O5 Nd1 C1 120.13(6) . .
O5 Nd1 C1 130.26(7) 2_676 .
O5 Nd1 C11 25.66(6) . .
O5 Nd1 C11 97.46(6) 2_676 .
O7 Nd1 Nd1 68.70(4) . 2_676
O7 Nd1 O1 139.55(6) . .
O7 Nd1 O2 145.64(5) . .
O7 Nd1 O4 75.65(6) . .
O7 Nd1 O5 73.30(6) . 2_676
O7 Nd1 O5 72.81(6) . .
O7 Nd1 O10 75.08(6) . .
O7 Nd1 C1 154.18(6) . .
O7 Nd1 C11 71.37(6) . .
O8 Nd1 Nd1 66.75(4) . 2_676
O8 Nd1 O1 73.15(6) . .
O8 Nd1 O2 75.48(6) . .
O8 Nd1 O2 114.55(7) . 2_776
O8 Nd1 O4 99.72(7) . .
O8 Nd1 O5 72.08(6) . 2_676
O8 Nd1 O5 71.01(6) . .
O8 Nd1 O7 135.45(6) . .
O8 Nd1 O10 147.68(7) . .
O8 Nd1 C1 69.40(6) . .
O8 Nd1 C11 86.25(7) . .
O10 Nd1 Nd1 141.75(5) . 2_676
O10 Nd1 O1 75.11(6) . .
O10 Nd1 O2 79.67(6) . .
O10 Nd1 O4 75.12(6) . .
O10 Nd1 O5 121.60(6) . .
O10 Nd1 C1 79.23(7) . .
O10 Nd1 C11 97.65(7) . .
C1 Nd1 Nd1 135.38(4) . 2_676
C11 Nd1 Nd1 59.67(5) . 2_676
C11 Nd1 C1 110.00(7) . .
O10 S1 C31 104.12(16) . .
O10 S1 C32 103.92(17) . .
C32 S1 C31 99.3(2) . .
C1 O1 Nd1 97.61(14) . .
Nd1 O2 Nd1 113.78(6) 2_776 .
C1 O2 Nd1 149.93(15) . 2_776
C1 O2 Nd1 90.53(14) . .
C6 O3 C10 117.4(2) . .
C11 O4 Nd1 97.84(15) . .
Nd1 O5 Nd1 106.73(6) 2_676 .
C11 O5 Nd1 153.55(16) . 2_676
C11 O5 Nd1 90.74(14) . .
C18 O6 C20 118.3(3) . .
C21 O7 Nd1 136.41(16) . .
C21 O8 Nd1 141.02(17) 2_676 .
C28 O9 C30 118.3(3) . .
S1 O10 Nd1 127.35(11) . .
O1 C1 Nd1 57.69(12) . .
O1 C1 O2 120.0(2) . .
O1 C1 C2 121.0(2) . .
O2 C1 Nd1 63.73(12) . .
O2 C1 C2 119.0(2) . .
C2 C1 Nd1 166.32(17) . .
C1 C2 H2 119.7 . .
C3 C2 C1 120.7(2) . .
C3 C2 H2 119.7 . .
C2 C3 H3 115.7 . .
C2 C3 C4 128.6(3) . .
C4 C3 H3 115.7 . .
C5 C4 C3 118.4(2) . .
C5 C4 C9 118.5(2) . .
C9 C4 C3 123.1(2) . .
C4 C5 H5 119.5 . .
C6 C5 C4 121.1(2) . .
C6 C5 H5 119.5 . .
O3 C6 C5 115.2(2) . .
O3 C6 C7 125.0(2) . .
C7 C6 C5 119.9(2) . .
C6 C7 H7 120.3 . .
C6 C7 C8 119.3(3) . .
C8 C7 H7 120.3 . .
C7 C8 H8 119.3 . .
C9 C8 C7 121.4(3) . .
C9 C8 H8 119.3 . .
C4 C9 H9 120.1 . .
C8 C9 C4 119.8(2) . .
C8 C9 H9 120.1 . .
O3 C10 H10A 109.5 . .
O3 C10 H10B 109.5 . .
O3 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O4 C11 Nd1 57.37(13) . .
O4 C11 O5 120.8(2) . .
O4 C11 C12 120.4(2) . .
O5 C11 Nd1 63.60(12) . .
O5 C11 C12 118.8(2) . .
C12 C11 Nd1 175.21(18) . .
C11 C12 H12 117.6(2) . .
C13 C12 C11 121.6(2) . .
C13 C12 H12 120.7(2) . .
C12 C13 H13 119.3(18) . .
C12 C13 C14 127.5(3) . .
C14 C13 H13 113.2(18) . .
C15 C14 C13 123.4(3) . .
C19 C14 C13 118.4(3) . .
C19 C14 C15 118.2(3) . .
C14 C15 H15 120.2 . .
C16 C15 C14 119.5(3) . .
C16 C15 H15 120.2 . .
C15 C16 H16 119.0 . .
C15 C16 C17 122.1(3) . .
C17 C16 H16 119.0 . .
C16 C17 H17 120.5 . .
C18 C17 C16 119.1(3) . .
C18 C17 H17 120.5 . .
O6 C18 C17 125.6(3) . .
O6 C18 C19 115.3(3) . .
C17 C18 C19 119.0(3) . .
C14 C19 C18 122.1(3) . .
C14 C19 H19 118.9 . .
C18 C19 H19 118.9 . .
O6 C20 H20A 109.5 . .
O6 C20 H20B 109.5 . .
O6 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O7 C21 C22 116.9(2) . .
O8 C21 O7 125.8(2) 2_676 .
O8 C21 C22 117.3(2) 2_676 .
C21 C22 H22 119.3 . .
C23 C22 C21 121.5(2) . .
C23 C22 H22 119.3 . .
C22 C23 H23 115.5 . .
C22 C23 C24 128.9(2) . .
C24 C23 H23 115.5 . .
C25 C24 C23 117.7(2) . .
C25 C24 C29 119.6(2) . .
C29 C24 C23 122.6(3) . .
C24 C25 H25 119.9 . .
C24 C25 C26 120.2(3) . .
C26 C25 H25 119.9 . .
C25 C26 H26 119.9 . .
C27 C26 C25 120.2(3) . .
C27 C26 H26 119.9 . .
C26 C27 H27 119.8 . .
C26 C27 C28 120.4(3) . .
C28 C27 H27 119.8 . .
O9 C28 C27 115.1(3) . .
O9 C28 C29 124.8(3) . .
C27 C28 C29 120.2(3) . .
C24 C29 H29 120.3 . .
C28 C29 C24 119.4(3) . .
C28 C29 H29 120.3 . .
O9 C30 H30A 109.5 . .
O9 C30 H30B 109.5 . .
O9 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
S1 C31 H31A 109.5 . .
S1 C31 H31B 109.5 . .
S1 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
S1 C32 H32A 109.5 . .
S1 C32 H32B 109.5 . .
S1 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 Nd1 4.0855(3) 2_676
Nd1 O1 2.5202(17) .
Nd1 O2 2.6506(17) .
Nd1 O2 2.4416(16) 2_776
Nd1 O4 2.5067(17) .
Nd1 O5 2.4477(17) 2_676
Nd1 O5 2.6414(17) .
Nd1 O7 2.4451(17) .
Nd1 O8 2.4229(18) .
Nd1 O10 2.4583(18) .
Nd1 C1 2.956(2) .
Nd1 C11 2.949(2) .
S1 O10 1.510(2) .
S1 C31 1.781(4) .
S1 C32 1.773(4) .
O1 C1 1.246(3) .
O2 Nd1 2.4416(15) 2_776
O2 C1 1.283(3) .
O3 C6 1.368(3) .
O3 C10 1.434(3) .
O4 C11 1.248(3) .
O5 Nd1 2.4478(17) 2_676
O5 C11 1.277(3) .
O6 C18 1.355(4) .
O6 C20 1.432(4) .
O7 C21 1.260(3) .
O8 C21 1.258(3) 2_676
O9 C28 1.365(4) .
O9 C30 1.415(5) .
C1 C2 1.474(3) .
C2 H2 0.9300 .
C2 C3 1.332(4) .
C3 H3 0.9300 .
C3 C4 1.463(4) .
C4 C5 1.391(3) .
C4 C9 1.398(4) .
C5 H5 0.9300 .
C5 C6 1.388(4) .
C6 C7 1.376(4) .
C7 H7 0.9300 .
C7 C8 1.385(4) .
C8 H8 0.9300 .
C8 C9 1.375(4) .
C9 H9 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.483(3) .
C12 H12 1.003(3) .
C12 C13 1.315(4) .
C13 H13 0.94(3) .
C13 C14 1.470(4) .
C14 C15 1.399(4) .
C14 C19 1.383(4) .
C15 H15 0.9300 .
C15 C16 1.375(4) .
C16 H16 0.9300 .
C16 C17 1.383(4) .
C17 H17 0.9300 .
C17 C18 1.380(4) .
C18 C19 1.393(4) .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 O8 1.258(3) 2_676
C21 C22 1.492(3) .
C22 H22 0.9300 .
C22 C23 1.321(4) .
C23 H23 0.9300 .
C23 C24 1.469(3) .
C24 C25 1.383(4) .
C24 C29 1.396(4) .
C25 H25 0.9300 .
C25 C26 1.385(4) .
C26 H26 0.9300 .
C26 C27 1.361(5) .
C27 H27 0.9300 .
C27 C28 1.386(5) .
C28 C29 1.386(4) .
C29 H29 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 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_4
Nd1 O1 C1 O2 14.2(2) . .
Nd1 O1 C1 C2 -164.0(2) . .
Nd1 O2 C1 Nd1 145.1(3) 2_776 .
Nd1 O2 C1 O1 -13.4(2) . .
Nd1 O2 C1 O1 131.8(3) 2_776 .
Nd1 O2 C1 C2 164.9(2) . .
Nd1 O2 C1 C2 -50.0(4) 2_776 .
Nd1 O4 C11 O5 5.2(3) . .
Nd1 O4 C11 C12 -175.0(2) . .
Nd1 O5 C11 Nd1 -132.3(3) 2_676 .
Nd1 O5 C11 O4 -4.9(2) . .
Nd1 O5 C11 O4 -137.2(3) 2_676 .
Nd1 O5 C11 C12 43.1(5) 2_676 .
Nd1 O5 C11 C12 175.3(2) . .
Nd1 O7 C21 O8 14.9(4) . 2_676
Nd1 O7 C21 C22 -163.28(17) . .
Nd1 C1 C2 C3 -80.2(8) . .
O1 C1 C2 C3 0.1(4) . .
O2 C1 C2 C3 -178.1(2) . .
O3 C6 C7 C8 -179.9(3) . .
O4 C11 C12 C13 -5.1(4) . .
O5 C11 C12 C13 174.6(3) . .
O6 C18 C19 C14 -179.2(3) . .
O7 C21 C22 C23 162.0(3) . .
O8 C21 C22 C23 -16.4(4) 2_676 .
O9 C28 C29 C24 178.2(3) . .
C1 C2 C3 C4 174.7(2) . .
C2 C3 C4 C5 -172.5(3) . .
C2 C3 C4 C9 5.2(4) . .
C3 C4 C5 C6 176.1(3) . .
C3 C4 C9 C8 -176.4(3) . .
C4 C5 C6 O3 -179.0(2) . .
C4 C5 C6 C7 1.2(4) . .
C5 C4 C9 C8 1.3(4) . .
C5 C6 C7 C8 -0.2(4) . .
C6 C7 C8 C9 -0.2(4) . .
C7 C8 C9 C4 -0.3(4) . .
C9 C4 C5 C6 -1.8(4) . .
C10 O3 C6 C5 -178.7(3) . .
C10 O3 C6 C7 1.1(4) . .
C11 C12 C13 C14 178.8(3) . .
C12 C13 C14 C15 8.3(5) . .
C12 C13 C14 C19 -170.1(3) . .
C13 C14 C15 C16 -178.8(3) . .
C13 C14 C19 C18 179.1(3) . .
C14 C15 C16 C17 0.2(6) . .
C15 C14 C19 C18 0.6(5) . .
C15 C16 C17 C18 -0.1(5) . .
C16 C17 C18 O6 178.8(3) . .
C16 C17 C18 C19 0.3(5) . .
C17 C18 C19 C14 -0.6(5) . .
C19 C14 C15 C16 -0.5(5) . .
C20 O6 C18 C17 7.7(5) . .
C20 O6 C18 C19 -173.7(3) . .
C21 C22 C23 C24 -176.4(3) . .
C22 C23 C24 C25 161.8(3) . .
C22 C23 C24 C29 -18.7(5) . .
C23 C24 C25 C26 -179.7(3) . .
C23 C24 C29 C28 -179.0(3) . .
C24 C25 C26 C27 -1.0(5) . .
C25 C24 C29 C28 0.5(4) . .
C25 C26 C27 C28 0.2(6) . .
C26 C27 C28 O9 -178.6(3) . .
C26 C27 C28 C29 1.1(5) . .
C27 C28 C29 C24 -1.4(5) . .
C29 C24 C25 C26 0.7(5) . .
C30 O9 C28 C27 174.7(3) . .
C30 O9 C28 C29 -4.9(5) . .
C31 S1 O10 Nd1 -164.6(2) . .
C32 S1 O10 Nd1 91.9(2) . .
