#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502645.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_4502645
loop_
_publ_author_name
'Yi, Fei-Yan'
'Lin, Qi-Pu'
'Zhou, Tian-Hua'
'Mao, Jiang-Gao'
_publ_section_title
;
 A Series of Novel Lanthanide(III) Trisulfonates Based on Dinuclear
 Clusters
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1788
_journal_paper_doi               10.1021/cg901463f
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C60 H65 N8 Nd2 O33.5 S6'
_chemical_formula_weight         1915.04
_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
_cell_angle_alpha                95.758(2)
_cell_angle_beta                 98.187(2)
_cell_angle_gamma                106.138(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2360(8)
_cell_length_b                   12.2911(8)
_cell_length_c                   24.7127(14)
_cell_measurement_reflns_used    6050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.2086
_cell_volume                     3495.3(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27915
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         15772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0765P)²+15.8232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                11138
_reflns_number_total             15772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901463f_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60 H65 N8 Nd2 O33.50 S6'
_cod_database_code               4502645
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 0.41285(3) 0.37918(3) 0.301425(15) 0.02819(11) Uani 1 1 d .
Nd2 Nd 0.59107(4) 0.55733(4) 0.194332(15) 0.03333(12) Uani 1 1 d .
S1 S 0.46469(17) 0.68829(16) 0.35971(7) 0.0329(4) Uani 1 1 d .
S2 S 0.2168(2) 0.91944(19) 0.24239(9) 0.0456(5) Uani 1 1 d .
S3 S 0.29749(18) 0.54760(17) 0.13580(7) 0.0358(4) Uani 1 1 d .
S4 S 0.71178(16) 0.41327(17) 0.36416(7) 0.0318(4) Uani 1 1 d .
S5 S 0.90008(18) 0.11677(19) 0.26162(9) 0.0416(5) Uani 1 1 d .
S6 S 0.58501(18) 0.27373(16) 0.13913(7) 0.0326(4) Uani 1 1 d .
N1 N 0.6348(6) 0.6346(6) 0.1003(3) 0.0403(15) Uani 1 1 d .
N2 N 0.5981(6) 0.7696(6) 0.1860(3) 0.0379(15) Uani 1 1 d .
N3 N 0.3508(6) 0.3710(5) 0.3985(2) 0.0355(14) Uani 1 1 d .
N4 N 0.2214(5) 0.4283(5) 0.3117(3) 0.0335(14) Uani 1 1 d .
N5 N 0.8387(8) 0.9251(9) -0.0717(4) 0.074(3) Uani 1 1 d .
N6 N 0.9231(8) 0.7600(8) -0.0343(3) 0.059(2) Uani 1 1 d .
N7 N 0.7820(14) 0.9133(11) 0.4719(5) 0.110(4) Uani 1 1 d .
N8 N 0.9015(11) 0.8472(10) 0.4015(4) 0.088(3) Uani 1 1 d .
C1 C 0.9817(11) 0.6640(11) 0.0397(6) 0.077(3) Uani 1 1 d .
H1A H 1.0100 0.6052 0.0505 0.092 Uiso 1 1 calc R
C2 C 0.9622(11) 0.6776(11) -0.0162(5) 0.078(4) Uani 1 1 d .
H2A H 0.9776 0.6258 -0.0420 0.093 Uiso 1 1 calc R
C3 C 0.8982(8) 0.8324(8) 0.0026(3) 0.045(2) Uani 1 1 d .
C4 C 0.8545(8) 0.9202(9) -0.0164(4) 0.048(2) Uani 1 1 d .
C5 C 0.7951(11) 1.0107(14) -0.0892(5) 0.091(5) Uani 1 1 d .
H5A H 0.7827 1.0153 -0.1268 0.110 Uiso 1 1 calc R
C6 C 0.7691(11) 1.0901(15) -0.0531(7) 0.096(5) Uani 1 1 d .
H6A H 0.7411 1.1474 -0.0661 0.115 Uiso 1 1 calc R
C7 C 0.7852(11) 1.0822(11) 0.0002(6) 0.079(3) Uani 1 1 d .
H7A H 0.7669 1.1345 0.0246 0.095 Uiso 1 1 calc R
C8 C 0.8283(8) 0.9988(9) 0.0214(4) 0.056(2) Uani 1 1 d .
C9 C 0.8467(9) 0.9879(10) 0.0786(4) 0.064(3) Uani 1 1 d .
H9A H 0.8308 1.0403 0.1038 0.077 Uiso 1 1 calc R
C10 C 0.8859(9) 0.9054(9) 0.0970(4) 0.057(2) Uani 1 1 d .
H10A H 0.8950 0.9004 0.1346 0.068 Uiso 1 1 calc R
C11 C 0.9143(8) 0.8241(9) 0.0604(4) 0.051(2) Uani 1 1 d .
C12 C 0.9586(10) 0.7386(10) 0.0780(4) 0.065(3) Uani 1 1 d .
H12A H 0.9723 0.7322 0.1153 0.078 Uiso 1 1 calc R
C13 C 0.5471(9) 0.8534(9) 0.0268(4) 0.062(3) Uani 1 1 d .
H13A H 0.5375 0.8737 -0.0084 0.074 Uiso 1 1 calc R
C14 C 0.5840(8) 0.7541(8) 0.0347(3) 0.044(2) Uani 1 1 d .
C15 C 0.6104(8) 0.6855(9) -0.0072(3) 0.051(2) Uani 1 1 d .
H15A H 0.6048 0.7027 -0.0431 0.061 Uiso 1 1 calc R
C16 C 0.6440(9) 0.5941(9) 0.0052(3) 0.052(2) Uani 1 1 d .
H16A H 0.6593 0.5465 -0.0225 0.063 Uiso 1 1 calc R
C17 C 0.6561(8) 0.5703(8) 0.0593(3) 0.046(2) Uani 1 1 d .
H17A H 0.6800 0.5070 0.0669 0.055 Uiso 1 1 calc R
C18 C 0.5989(7) 0.7268(7) 0.0894(3) 0.0415(18) Uani 1 1 d .
C19 C 0.5791(7) 0.7974(7) 0.1344(3) 0.0369(17) Uani 1 1 d .
C20 C 0.5839(8) 0.8401(7) 0.2276(4) 0.047(2) Uani 1 1 d .
H20A H 0.5979 0.8232 0.2633 0.057 Uiso 1 1 calc R
C21 C 0.5495(8) 0.9369(7) 0.2202(4) 0.051(2) Uani 1 1 d .
H21A H 0.5422 0.9844 0.2504 0.062 Uiso 1 1 calc R
C22 C 0.5264(8) 0.9611(8) 0.1677(5) 0.054(2) Uani 1 1 d .
H22A H 0.4994 1.0234 0.1619 0.065 Uiso 1 1 calc R
C23 C 0.5428(7) 0.8937(7) 0.1234(4) 0.0414(19) Uani 1 1 d .
C24 C 0.5260(9) 0.9177(8) 0.0689(4) 0.056(3) Uani 1 1 d .
H24A H 0.4996 0.9798 0.0619 0.068 Uiso 1 1 calc R
C25 C 0.0683(9) 0.4841(10) 0.4257(5) 0.069(3) Uani 1 1 d .
H25A H 0.0042 0.5072 0.4317 0.082 Uiso 1 1 calc R
C26 C 0.1333(10) 0.4612(10) 0.4681(4) 0.066(3) Uani 1 1 d .
H26A H 0.1145 0.4702 0.5031 0.079 Uiso 1 1 calc R
C27 C 0.2315(9) 0.4230(8) 0.4616(3) 0.051(2) Uani 1 1 d .
C28 C 0.3023(10) 0.3965(9) 0.5050(4) 0.063(3) Uani 1 1 d .
H28A H 0.2870 0.4058 0.5407 0.075 Uiso 1 1 calc R
C29 C 0.3930(10) 0.3573(10) 0.4959(4) 0.064(3) Uani 1 1 d .
H29A H 0.4392 0.3386 0.5246 0.077 Uiso 1 1 calc R
C30 C 0.4140(8) 0.3463(8) 0.4411(3) 0.049(2) Uani 1 1 d .
H30A H 0.4759 0.3201 0.4345 0.059 Uiso 1 1 calc R
C31 C 0.2608(6) 0.4101(6) 0.4082(3) 0.0346(16) Uani 1 1 d .
C32 C 0.1923(7) 0.4375(7) 0.3627(3) 0.0382(18) Uani 1 1 d .
C33 C 0.1536(7) 0.4494(7) 0.2692(4) 0.0407(18) Uani 1 1 d .
H33A H 0.1727 0.4409 0.2343 0.049 Uiso 1 1 calc R
C34 C 0.0545(8) 0.4837(8) 0.2747(4) 0.052(2) Uani 1 1 d .
H34A H 0.0082 0.4959 0.2440 0.063 Uiso 1 1 calc R
C35 C 0.0288(8) 0.4983(9) 0.3257(4) 0.056(2) Uani 1 1 d .
H35A H -0.0337 0.5251 0.3306 0.067 Uiso 1 1 calc R
C36 C 0.0942(8) 0.4741(7) 0.3708(4) 0.046(2) Uani 1 1 d .
C37 C 0.3146(7) 0.6420(7) 0.1988(3) 0.0342(16) Uani 1 1 d .
C38 C 0.3786(6) 0.6238(6) 0.2478(3) 0.0271(14) Uani 1 1 d .
C39 C 0.3828(6) 0.6975(6) 0.2961(3) 0.0309(15) Uani 1 1 d .
C40 C 0.3306(7) 0.7846(6) 0.2951(3) 0.0341(17) Uani 1 1 d .
H40A H 0.3359 0.8326 0.3275 0.041 Uiso 1 1 calc R
C41 C 0.2707(7) 0.8001(7) 0.2458(3) 0.0371(17) Uani 1 1 d .
C42 C 0.2621(7) 0.7285(7) 0.1978(3) 0.0365(17) Uani 1 1 d .
H42A H 0.2212 0.7381 0.1648 0.044 Uiso 1 1 calc R
C43 C 0.7185(6) 0.3316(6) 0.3019(3) 0.0314(15) Uani 1 1 d .
C44 C 0.6538(6) 0.3392(6) 0.2522(3) 0.0280(14) Uani 1 1 d .
C45 C 0.6675(6) 0.2746(6) 0.2046(3) 0.0297(15) Uani 1 1 d .
C46 C 0.7417(7) 0.2086(7) 0.2071(3) 0.0335(16) Uani 1 1 d .
H46A H 0.7493 0.1678 0.1748 0.040 Uiso 1 1 calc R
C47 C 0.8054(7) 0.2023(6) 0.2573(3) 0.0325(16) Uani 1 1 d .
C48 C 0.7938(7) 0.2639(7) 0.3054(3) 0.0335(16) Uani 1 1 d .
H48A H 0.8353 0.2603 0.3394 0.040 Uiso 1 1 calc R
C49 C 0.9660(18) 0.8152(15) 0.3670(7) 0.117(6) Uani 1 1 d .
H49A H 0.9445 0.8174 0.3296 0.140 Uiso 1 1 calc R
C50 C 1.0628(16) 0.7786(13) 0.3827(11) 0.126(7) Uani 1 1 d .
H50A H 1.1045 0.7587 0.3567 0.151 Uiso 1 1 calc R
C51 C 1.093(2) 0.7733(14) 0.4343(10) 0.129(8) Uani 1 1 d .
H51A H 1.1551 0.7461 0.4448 0.155 Uiso 1 1 calc R
C52 C 1.0375(16) 0.8054(13) 0.4739(7) 0.101(6) Uani 1 1 d .
C53 C 1.072(2) 0.8052(17) 0.5264(10) 0.146(9) Uani 1 1 d .
H53A H 1.1372 0.7843 0.5390 0.175 Uiso 1 1 calc R
C54 C 1.000(2) 0.8403(16) 0.5653(7) 0.154(12) Uani 1 1 d .
H54A H 1.0202 0.8372 0.6027 0.185 Uiso 1 1 calc R
C55 C 0.904(2) 0.8777(12) 0.5476(6) 0.130(8) Uani 1 1 d .
C56 C 0.836(3) 0.9066(19) 0.5823(10) 0.198(19) Uani 1 1 d .
H56A H 0.8527 0.8981 0.6193 0.238 Uiso 1 1 calc R
C57 C 0.742(3) 0.9491(19) 0.5654(11) 0.158(13) Uani 1 1 d .
H57A H 0.6995 0.9739 0.5898 0.190 Uiso 1 1 calc R
C58 C 0.717(2) 0.9497(17) 0.5050(8) 0.157(10) Uani 1 1 d .
H58A H 0.6565 0.9755 0.4899 0.188 Uiso 1 1 calc R
C59 C 0.8732(17) 0.8757(12) 0.4913(5) 0.097(5) Uani 1 1 d .
C60 C 0.9377(15) 0.8432(11) 0.4535(6) 0.093(5) Uani 1 1 d .
O1 O 0.4327(4) 0.5440(4) 0.24715(19) 0.0318(11) Uani 1 1 d .
O2 O 0.4629(5) 0.5710(5) 0.3603(2) 0.0403(13) Uani 1 1 d .
O3 O 0.4149(6) 0.7328(6) 0.4027(2) 0.0556(18) Uani 1 1 d .
O4 O 0.5824(5) 0.7593(5) 0.3593(2) 0.0461(14) Uani 1 1 d .
O5 O 0.1121(6) 0.8798(6) 0.2016(3) 0.0550(17) Uani 1 1 d .
O6 O 0.2014(8) 0.9557(7) 0.2970(3) 0.078(3) Uani 1 1 d .
O7 O 0.3058(7) 1.0082(5) 0.2229(3) 0.0647(19) Uani 1 1 d .
O8 O 0.4135(6) 0.5389(6) 0.1315(2) 0.0475(15) Uani 1 1 d .
O9 O 0.2225(6) 0.4386(6) 0.1421(3) 0.0619(19) Uani 1 1 d .
O10 O 0.2541(6) 0.6021(6) 0.0918(2) 0.0569(18) Uani 1 1 d .
O11 O 0.5814(4) 0.4033(4) 0.24953(19) 0.0294(10) Uani 1 1 d .
O12 O 0.5880(5) 0.3961(5) 0.3648(2) 0.0407(13) Uani 1 1 d .
O13 O 0.7717(5) 0.5311(5) 0.3610(2) 0.0449(14) Uani 1 1 d .
O14 O 0.7640(5) 0.3682(6) 0.4095(2) 0.0452(15) Uani 1 1 d .
O15 O 0.9178(8) 0.0906(9) 0.2063(3) 0.090(3) Uani 1 1 d .
O16 O 0.8448(7) 0.0167(7) 0.2847(4) 0.085(3) Uani 1 1 d .
O17 O 1.0048(5) 0.1864(6) 0.2991(3) 0.0591(18) Uani 1 1 d .
O18 O 0.5939(6) 0.3949(5) 0.1342(2) 0.0419(14) Uani 1 1 d .
O19 O 0.6354(6) 0.2231(5) 0.0974(2) 0.0449(14) Uani 1 1 d .
O20 O 0.4667(5) 0.2092(5) 0.1392(2) 0.0448(14) Uani 1 1 d .
O1W O 0.4523(5) 0.1915(5) 0.2949(3) 0.0489(15) Uani 1 1 d .
O2W O 0.3368(5) 0.3000(5) 0.2022(2) 0.0483(15) Uani 1 1 d .
O3W O 0.2315(5) 0.2056(5) 0.2943(3) 0.0490(15) Uani 1 1 d .
O4W O 0.6936(5) 0.6584(5) 0.2873(2) 0.0443(14) Uani 1 1 d .
O5W O 0.7979(6) 0.5799(6) 0.2017(3) 0.0566(17) Uani 1 1 d .
O6W O 0.6454(11) 0.2440(11) 0.4873(4) 0.123(4) Uani 1 1 d .
O7W O 0.8852(10) 0.8411(15) -0.1631(4) 0.177(7) Uani 1 1 d .
O8W O 0.9855(13) 0.2914(12) 0.1455(6) 0.151(5) Uani 1 1 d .
O9W O 0.5534(10) 0.1101(9) 0.3820(4) 0.110(4) Uani 1 1 d .
O10W O 0.7065(8) 0.9870(7) 0.3665(4) 0.087(3) Uani 1 1 d .
O11W O 0.8958(9) 0.4687(9) 0.1288(4) 0.093(3) Uani 1 1 d .
O12W O 0.2367(8) 0.6437(8) -0.0224(3) 0.086(3) Uani 1 1 d .
O13W O 0.8968(7) 0.8093(7) 0.2265(4) 0.082(2) Uani 1 1 d .
O14W O 0.464(3) 0.965(2) 0.4427(13) 0.173(12) 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'
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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O12 Nd1 O1W 70.9(2) . .
O12 Nd1 O2W 134.97(18) . .
O1W Nd1 O2W 78.0(2) . .
O12 Nd1 O2 74.12(19) . .
O1W Nd1 O2 143.63(19) . .
O2W Nd1 O2 136.41(19) . .
O12 Nd1 O1 112.42(19) . .
O1W Nd1 O1 138.03(18) . .
O2W Nd1 O1 71.80(18) . .
O2 Nd1 O1 66.09(16) . .
O12 Nd1 O11 70.10(16) . .
O1W Nd1 O11 74.91(18) . .
O2W Nd1 O11 70.94(18) . .
O2 Nd1 O11 102.28(18) . .
O1 Nd1 O11 68.16(15) . .
O12 Nd1 O3W 120.8(2) . .
O1W Nd1 O3W 65.81(19) . .
O2W Nd1 O3W 71.1(2) . .
O2 Nd1 O3W 128.03(19) . .
O1 Nd1 O3W 126.83(19) . .
O11 Nd1 O3W 129.67(17) . .
O12 Nd1 N4 133.93(17) . .
O1W Nd1 N4 129.8(2) . .
O2W Nd1 N4 91.04(19) . .
O2 Nd1 N4 71.30(19) . .
O1 Nd1 N4 79.80(18) . .
O11 Nd1 N4 146.69(18) . .
O3W Nd1 N4 64.28(19) . .
O12 Nd1 N3 75.19(19) . .
O1W Nd1 N3 95.5(2) . .
O2W Nd1 N3 140.7(2) . .
O2 Nd1 N3 65.81(19) . .
O1 Nd1 N3 126.29(17) . .
O11 Nd1 N3 145.25(18) . .
O3W Nd1 N3 70.9(2) . .
N4 Nd1 N3 63.4(2) . .
O12 Nd1 Nd2 92.40(14) . .
O1W Nd1 Nd2 106.12(15) . .
O2W Nd1 Nd2 65.76(15) . .
O2 Nd1 Nd2 84.78(13) . .
O1 Nd1 Nd2 34.42(11) . .
O11 Nd1 Nd2 33.80(10) . .
O3W Nd1 Nd2 136.82(15) . .
N4 Nd1 Nd2 113.45(15) . .
N3 Nd1 Nd2 150.12(14) . .
O18 Nd2 O8 83.15(19) . .
O18 Nd2 O11 73.30(16) . .
O8 Nd2 O11 114.6(2) . .
O18 Nd2 O5W 77.3(2) . .
O8 Nd2 O5W 144.9(2) . .
O11 Nd2 O5W 87.4(2) . .
O18 Nd2 O1 120.04(19) . .
O8 Nd2 O1 70.68(17) . .
O11 Nd2 O1 70.84(16) . .
O5W Nd2 O1 144.37(19) . .
O18 Nd2 O4W 136.45(19) . .
O8 Nd2 O4W 138.71(18) . .
O11 Nd2 O4W 76.58(18) . .
O5W Nd2 O4W 70.5(2) . .
O1 Nd2 O4W 77.05(18) . .
O18 Nd2 N2 136.46(19) . .
O8 Nd2 N2 76.5(2) . .
O11 Nd2 N2 150.23(17) . .
O5W Nd2 N2 98.2(2) . .
O1 Nd2 N2 88.85(19) . .
O4W Nd2 N2 77.8(2) . .
O18 Nd2 N1 74.78(19) . .
O8 Nd2 N1 68.8(2) . .
O11 Nd2 N1 147.08(17) . .
O5W Nd2 N1 78.0(2) . .
O1 Nd2 N1 134.38(18) . .
O4W Nd2 N1 124.0(2) . .
N2 Nd2 N1 62.1(2) . .
O18 Nd2 Nd1 96.48(14) . .
O8 Nd2 Nd1 91.62(16) . .
O11 Nd2 Nd1 35.66(11) . .
O5W Nd2 Nd1 119.11(17) . .
O1 Nd2 Nd1 35.25(11) . .
O4W Nd2 Nd1 75.37(15) . .
N2 Nd2 Nd1 121.87(14) . .
N1 Nd2 Nd1 159.18(16) . .
O3 S1 O2 114.2(4) . .
O3 S1 O4 112.3(4) . .
O2 S1 O4 109.8(4) . .
O3 S1 C39 106.9(3) . .
O2 S1 C39 108.2(3) . .
O4 S1 C39 105.0(4) . .
O6 S2 O5 115.0(5) . .
O6 S2 O7 111.9(5) . .
O5 S2 O7 110.6(4) . .
O6 S2 C41 107.2(4) . .
O5 S2 C41 105.5(4) . .
O7 S2 C41 106.0(4) . .
O9 S3 O10 115.5(5) . .
O9 S3 O8 110.3(4) . .
O10 S3 O8 111.6(4) . .
O9 S3 C37 106.7(4) . .
O10 S3 C37 106.1(3) . .
O8 S3 C37 106.0(3) . .
O14 S4 O13 113.8(4) . .
O14 S4 O12 111.0(4) . .
O13 S4 O12 111.7(4) . .
O14 S4 C43 107.5(3) . .
O13 S4 C43 106.4(4) . .
O12 S4 C43 105.9(3) . .
O15 S5 O16 113.3(6) . .
O15 S5 O17 113.5(5) . .
O16 S5 O17 110.6(5) . .
O15 S5 C47 105.8(4) . .
O16 S5 C47 107.3(4) . .
O17 S5 C47 105.8(4) . .
O20 S6 O19 112.8(4) . .
O20 S6 O18 110.5(4) . .
O19 S6 O18 111.9(3) . .
O20 S6 C45 107.6(4) . .
O19 S6 C45 107.4(3) . .
O18 S6 C45 106.3(3) . .
C17 N1 C18 119.0(7) . .
C17 N1 Nd2 122.0(6) . .
C18 N1 Nd2 115.9(5) . .
C20 N2 C19 116.9(7) . .
C20 N2 Nd2 122.3(5) . .
C19 N2 Nd2 117.6(5) . .
C30 N3 C31 118.0(7) . .
C30 N3 Nd1 122.4(5) . .
C31 N3 Nd1 118.8(5) . .
C33 N4 C32 118.6(7) . .
C33 N4 Nd1 122.6(5) . .
C32 N4 Nd1 118.7(5) . .
C4 N5 C5 116.9(11) . .
C4 N5 O7W 141.7(9) . .
C5 N5 O7W 100.9(9) . .
C2 N6 C3 118.1(9) . .
C58 N7 C59 123.0(18) . .
C60 N8 C49 113.8(15) . .
C12 C1 C2 118.9(11) . .
C12 C1 H1A 120.5 . .
C2 C1 H1A 120.5 . .
N6 C2 C1 123.6(11) . .
N6 C2 H2A 118.2 . .
C1 C2 H2A 118.2 . .
N6 C3 C4 118.6(8) . .
N6 C3 C11 122.0(9) . .
C4 C3 C11 119.3(8) . .
N5 C4 C8 121.7(10) . .
N5 C4 C3 118.0(9) . .
C8 C4 C3 120.3(8) . .
N5 C5 C6 122.9(12) . .
N5 C5 H5A 118.5 . .
C6 C5 H5A 118.5 . .
C7 C6 C5 118.3(15) . .
C7 C6 H6A 120.8 . .
C5 C6 H6A 120.8 . .
C6 C7 C8 122.6(14) . .
C6 C7 H7A 118.7 . .
C8 C7 H7A 118.7 . .
C7 C8 C4 117.6(11) . .
C7 C8 C9 124.0(11) . .
C4 C8 C9 118.5(9) . .
C10 C9 C8 122.0(10) . .
C10 C9 H9A 119.0 . .
C8 C9 H9A 119.0 . .
C9 C10 C11 121.6(9) . .
C9 C10 H10A 119.2 . .
C11 C10 H10A 119.2 . .
C12 C11 C10 123.5(9) . .
C12 C11 C3 118.2(9) . .
C10 C11 C3 118.3(9) . .
C1 C12 C11 119.1(10) . .
C1 C12 H12A 120.5 . .
C11 C12 H12A 120.5 . .
C24 C13 C14 121.7(9) . .
C24 C13 H13A 119.2 . .
C14 C13 H13A 119.2 . .
C15 C14 C18 118.2(8) . .
C15 C14 C13 124.4(8) . .
C18 C14 C13 117.4(9) . .
C16 C15 C14 119.1(8) . .
C16 C15 H15A 120.5 . .
C14 C15 H15A 120.5 . .
C15 C16 C17 120.5(8) . .
C15 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
N1 C17 C16 122.3(8) . .
N1 C17 H17A 118.8 . .
C16 C17 H17A 118.8 . .
N1 C18 C14 120.9(8) . .
N1 C18 C19 118.4(7) . .
C14 C18 C19 120.7(8) . .
N2 C19 C23 123.0(7) . .
N2 C19 C18 118.3(7) . .
C23 C19 C18 118.6(7) . .
N2 C20 C21 123.5(9) . .
N2 C20 H20A 118.2 . .
C21 C20 H20A 118.2 . .
C22 C21 C20 118.7(8) . .
C22 C21 H21A 120.7 . .
C20 C21 H21A 120.7 . .
C21 C22 C23 120.4(8) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C22 C23 C24 122.8(8) . .
C22 C23 C19 117.4(8) . .
C24 C23 C19 119.8(8) . .
C13 C24 C23 121.8(8) . .
C13 C24 H24A 119.1 . .
C23 C24 H24A 119.1 . .
C26 C25 C36 121.7(9) . .
C26 C25 H25A 119.2 . .
C36 C25 H25A 119.2 . .
C25 C26 C27 121.9(8) . .
C25 C26 H26A 119.0 . .
C27 C26 H26A 119.0 . .
C28 C27 C31 116.9(9) . .
C28 C27 C26 124.1(8) . .
C31 C27 C26 119.0(9) . .
C29 C28 C27 121.4(8) . .
C29 C28 H28A 119.3 . .
C27 C28 H28A 119.3 . .
C28 C29 C30 117.3(9) . .
C28 C29 H29A 121.4 . .
C30 C29 H29A 121.4 . .
N3 C30 C29 124.1(9) . .
N3 C30 H30A 117.9 . .
C29 C30 H30A 117.9 . .
N3 C31 C27 122.3(8) . .
N3 C31 C32 118.7(6) . .
C27 C31 C32 119.0(7) . .
N4 C32 C36 120.3(8) . .
N4 C32 C31 119.4(7) . .
C36 C32 C31 120.3(7) . .
N4 C33 C34 123.4(8) . .
N4 C33 H33A 118.3 . .
C34 C33 H33A 118.3 . .
C35 C34 C33 118.0(9) . .
C35 C34 H34A 121.0 . .
C33 C34 H34A 121.0 . .
C34 C35 C36 120.9(8) . .
C34 C35 H35A 119.6 . .
C36 C35 H35A 119.6 . .
C35 C36 C32 118.7(8) . .
C35 C36 C25 123.3(9) . .
C32 C36 C25 118.1(9) . .
C42 C37 C38 122.5(6) . .
C42 C37 S3 118.5(5) . .
C38 C37 S3 119.0(5) . .
O1 C38 C39 123.1(6) . .
O1 C38 C37 121.3(6) . .
C39 C38 C37 115.5(6) . .
C40 C39 C38 122.0(6) . .
C40 C39 S1 117.6(5) . .
C38 C39 S1 120.3(5) . .
C41 C40 C39 120.2(6) . .
C41 C40 H40A 119.9 . .
C39 C40 H40A 119.9 . .
C42 C41 C40 119.9(7) . .
C42 C41 S2 119.0(6) . .
C40 C41 S2 120.8(6) . .
C41 C42 C37 119.8(7) . .
C41 C42 H42A 120.1 . .
C37 C42 H42A 120.1 . .
C44 C43 C48 122.8(6) . .
C44 C43 S4 120.1(5) . .
C48 C43 S4 117.1(5) . .
O11 C44 C43 122.1(6) . .
O11 C44 C45 121.6(6) . .
C43 C44 C45 116.3(6) . .
C46 C45 C44 121.8(6) . .
C46 C45 S6 118.0(5) . .
C44 C45 S6 120.2(5) . .
C45 C46 C47 120.8(6) . .
C45 C46 H46A 119.6 . .
C47 C46 H46A 119.6 . .
C46 C47 C48 119.3(6) . .
C46 C47 S5 121.6(5) . .
C48 C47 S5 119.2(5) . .
C47 C48 C43 119.0(7) . .
C47 C48 H48A 120.5 . .
C43 C48 H48A 120.5 . .
N8 C49 C50 125.4(18) . .
N8 C49 H49A 117.3 . .
C50 C49 H49A 117.3 . .
C51 C50 C49 118(2) . .
C51 C50 H50A 121.0 . .
C49 C50 H50A 121.0 . .
C50 C51 C52 123(2) . .
C50 C51 H51A 118.5 . .
C52 C51 H51A 118.5 . .
C53 C52 C51 123(2) . .
C53 C52 C60 122(2) . .
C51 C52 C60 114.8(15) . .
C52 C53 C54 117(2) . .
C52 C53 H53A 121.7 . .
C54 C53 H53A 121.7 . .
C55 C54 C53 122.8(16) . .
C55 C54 H54A 118.6 . .
C53 C54 H54A 118.6 . .
C56 C55 C59 119(3) . .
C56 C55 C54 123(2) . .
C59 C55 C54 117(2) . .
C55 C56 C57 124(3) . .
C55 C56 H56A 118.0 . .
C57 C56 H56A 118.0 . .
C56 C57 C58 113(2) . .
C56 C57 H57A 123.3 . .
C58 C57 H57A 123.3 . .
N7 C58 C57 120(2) . .
N7 C58 H58A 119.8 . .
C57 C58 H58A 119.8 . .
N7 C59 C55 120(2) . .
N7 C59 C60 118.4(12) . .
C55 C59 C60 122(2) . .
N8 C60 C59 116.2(15) . .
N8 C60 C52 124.8(17) . .
C59 C60 C52 119.0(14) . .
C38 O1 Nd2 120.1(4) . .
C38 O1 Nd1 129.2(4) . .
Nd2 O1 Nd1 110.33(17) . .
S1 O2 Nd1 144.1(3) . .
S2 O5 O13W 124.0(4) . 1_455
S2 O7 O1W 121.0(4) . 1_565
S3 O8 Nd2 137.0(3) . .
C44 O11 Nd2 125.0(4) . .
C44 O11 Nd1 124.4(4) . .
Nd2 O11 Nd1 110.54(17) . .
S4 O12 Nd1 139.2(3) . .
S5 O15 O7W 129.0(6) . 2_765
S5 O16 O10W 131.9(5) . 1_545
S5 O17 O3W 129.7(4) . 1_655
S6 O18 Nd2 135.7(3) . .
Nd1 O1W O9W 124.5(3) . .
Nd1 O1W O3W 58.97(17) . .
O9W O1W O3W 118.2(4) . .
Nd1 O2W O7W 123.6(3) . 2_665
Nd1 O3W O1W 55.22(17) . .
Nd2 O5W O13W 103.6(3) . .
Nd2 O5W O11W 125.2(3) . .
O13W O5W O11W 115.3(4) . .
N5 O7W O8W 111.5(6) . 2_765
O14W O9W O1W 130.7(9) 1_545 .
O14W O9W O10W 88.0(8) 1_545 1_545
O1W O9W O10W 120.4(5) . 1_545
O8W O11W O5W 127.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O12 2.412(5) .
Nd1 O1W 2.479(6) .
Nd1 O2W 2.489(6) .
Nd1 O2 2.511(5) .
Nd1 O1 2.516(5) .
Nd1 O11 2.545(5) .
Nd1 O3W 2.586(6) .
Nd1 N4 2.615(6) .
Nd1 N3 2.621(6) .
Nd1 Nd2 4.0874(6) .
Nd2 O18 2.377(5) .
Nd2 O8 2.425(6) .
Nd2 O11 2.428(5) .
Nd2 O5W 2.446(7) .
Nd2 O1 2.464(5) .
Nd2 O4W 2.477(5) .
Nd2 N2 2.616(6) .
Nd2 N1 2.664(7) .
S1 O3 1.432(6) .
S1 O2 1.437(5) .
S1 O4 1.464(6) .
S1 C39 1.773(7) .
S2 O6 1.433(7) .
S2 O5 1.442(7) .
S2 O7 1.484(8) .
S2 C41 1.773(8) .
S3 O9 1.435(7) .
S3 O10 1.446(6) .
S3 O8 1.471(6) .
S3 C37 1.794(7) .
S4 O14 1.445(6) .
S4 O13 1.446(6) .
S4 O12 1.472(5) .
S4 C43 1.777(7) .
S5 O15 1.433(8) .
S5 O16 1.443(8) .
S5 O17 1.458(7) .
S5 C47 1.767(7) .
S6 O20 1.445(6) .
S6 O19 1.447(5) .
S6 O18 1.482(5) .
S6 C45 1.778(7) .
N1 C17 1.322(10) .
N1 C18 1.363(10) .
N2 C20 1.338(10) .
N2 C19 1.357(10) .
N3 C30 1.326(10) .
N3 C31 1.359(10) .
N4 C33 1.336(10) .
N4 C32 1.361(10) .
N5 C4 1.363(12) .
N5 C5 1.384(17) .
N5 O7W 2.591(15) .
N6 C2 1.325(16) .
N6 C3 1.336(11) .
N7 C58 1.34(2) .
N7 C59 1.37(2) .
N8 C60 1.307(16) .
N8 C49 1.34(2) .
C1 C12 1.364(16) .
C1 C2 1.403(17) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C4 1.422(13) .
C3 C11 1.431(12) .
C4 C8 1.408(14) .
C5 C6 1.39(2) .
C5 H5A 0.9300 .
C6 C7 1.321(19) .
C6 H6A 0.9300 .
C7 C8 1.390(16) .
C7 H7A 0.9300 .
C8 C9 1.425(15) .
C9 C10 1.330(15) .
C9 H9A 0.9300 .
C10 C11 1.428(13) .
C10 H10A 0.9300 .
C11 C12 1.389(14) .
C12 H12A 0.9300 .
C13 C24 1.341(15) .
C13 C14 1.436(13) .
C13 H13A 0.9300 .
C14 C15 1.400(13) .
C14 C18 1.422(11) .
C15 C16 1.348(14) .
C15 H15A 0.9300 .
C16 C17 1.393(11) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.432(11) .
C19 C23 1.412(11) .
C20 C21 1.389(12) .
C20 H20A 0.9300 .
C21 C22 1.369(14) .
C21 H21A 0.9300 .
C22 C23 1.378(13) .
C22 H22A 0.9300 .
C23 C24 1.406(13) .
C24 H24A 0.9300 .
C25 C26 1.325(16) .
C25 C36 1.438(13) .
C25 H25A 0.9300 .
C26 C27 1.429(15) .
C26 H26A 0.9300 .
C27 C28 1.403(15) .
C27 C31 1.423(10) .
C28 C29 1.364(16) .
C28 H28A 0.9300 .
C29 C30 1.415(12) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.429(12) .
C32 C36 1.426(11) .
C33 C34 1.409(12) .
C33 H33A 0.9300 .
C34 C35 1.349(14) .
C34 H34A 0.9300 .
C35 C36 1.385(14) .
C35 H35A 0.9300 .
C37 C42 1.387(10) .
C37 C38 1.420(9) .
C38 O1 1.326(8) .
C38 C39 1.409(9) .
C39 C40 1.391(10) .
C40 C41 1.387(10) .
C40 H40A 0.9300 .
C41 C42 1.378(10) .
C42 H42A 0.9300 .
C43 C44 1.389(9) .
C43 C48 1.402(9) .
C44 O11 1.339(8) .
C44 C45 1.409(9) .
C45 C46 1.374(10) .
C46 C47 1.389(10) .
C46 H46A 0.9300 .
C47 C48 1.390(10) .
C48 H48A 0.9300 .
C49 C50 1.40(2) .
C49 H49A 0.9300 .
C50 C51 1.29(3) .
C50 H50A 0.9300 .
C51 C52 1.35(3) .
C51 H51A 0.9300 .
C52 C53 1.31(2) .
C52 C60 1.47(2) .
C53 C54 1.50(3) .
C53 H53A 0.9300 .
C54 C55 1.41(3) .
C54 H54A 0.9300 .
C55 C56 1.36(3) .
C55 C59 1.386(17) .
C56 C57 1.42(4) .
C56 H56A 0.9300 .
C57 C58 1.48(3) .
C57 H57A 0.9300 .
C58 H58A 0.9300 .
C59 C60 1.40(2) .
O5 O13W 2.715(11) 1_455
O7 O1W 2.738(9) 1_565
O15 O7W 2.728(15) 2_765
O16 O10W 2.804(13) 1_545
O17 O3W 2.738(8) 1_655
O1W O9W 2.744(11) .
O1W O3W 2.753(8) .
O2W O7W 2.760(13) 2_665
O5W O13W 2.708(11) .
O5W O11W 2.753(10) .
O7W O8W 2.59(2) 2_765
O8W O11W 2.741(17) .
O9W O14W 2.56(4) 1_545
O9W O10W 2.758(13) 1_545
O14W O14W 2.81(6) 2_676
