#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:43:21 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181727 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/61/7036135.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_7036135
loop_
_publ_author_name
'Zhao, Rong-Qing'
'Liu, Xing'
'Zhou, Jian'
'Xiao, Hong-Ping'
'Zou, Hua-Hong'
'Fu, Lianshe'
'Tang, Qiuling'
'Tan, Xiao-Feng'
_publ_section_title
;
 The first examples of 1-D organic hybrid lanthanoid thioarsenates based
 on two [As(V)S4](3-) linkage modes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6015
_journal_page_last               6022
_journal_paper_doi               10.1039/c5dt02188j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C18 H60 As2 N12 Nd2 S8'
_chemical_formula_sum            'C18 H60 As2 N12 Nd2 S8'
_chemical_formula_weight         1139.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-03 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 121.798(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.7276(8)
_cell_length_b                   11.9905(3)
_cell_length_c                   20.6659(4)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.7390
_cell_measurement_theta_min      3.5830
_cell_volume                     8156.2(4)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18874
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    4.568
_exptl_absorpt_correction_T_max  0.7404
_exptl_absorpt_correction_T_min  0.5881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0507
_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)+(0.0650P)²+84.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                7288
_reflns_number_total             8310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02188j2.cif
_cod_data_source_block           Ic
_cod_depositor_comments
'Adding full bibliography for 7036133--7036141.cif.'
_cod_original_cell_volume        8156.2(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7036135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.300093(13) 0.23496(4) 0.72392(3) 0.03144(13) Uani 1 1 d . A .
Nd2 Nd 0.069650(12) 0.27261(4) 0.49399(2) 0.03033(13) Uani 1 1 d . . .
As1 As 0.43418(2) 0.23692(7) 0.86865(5) 0.02874(18) Uani 1 1 d . . .
As2 As 0.18338(3) 0.24214(8) 0.61212(6) 0.0371(2) Uani 1 1 d . . .
S1 S 0.48554(6) 0.13190(19) 0.94240(12) 0.0376(5) Uani 1 1 d . . .
S2 S 0.43260(7) 0.3810(2) 0.92863(15) 0.0487(6) Uani 1 1 d . . .
S3 S 0.43566(8) 0.2815(3) 0.76864(14) 0.0527(6) Uani 1 1 d . . .
S4 S 0.38059(6) 0.13598(19) 0.83378(14) 0.0415(5) Uani 1 1 d . . .
S5 S 0.14958(7) 0.3753(3) 0.53558(19) 0.0652(9) Uani 1 1 d . . .
S6 S 0.21943(7) 0.1553(3) 0.57630(16) 0.0586(7) Uani 1 1 d . . .
S7 S 0.14007(7) 0.1325(2) 0.61471(16) 0.0542(7) Uani 1 1 d . . .
S8 S 0.22641(8) 0.3102(3) 0.72246(16) 0.0643(8) Uani 1 1 d . . .
N1 N 0.2938(3) 0.1172(7) 0.8268(5) 0.058(2) Uani 1 1 d . . .
H1D H 0.2673 0.1069 0.8097 0.069 Uiso 1 1 calc R . .
H1E H 0.3051 0.0497 0.8317 0.069 Uiso 1 1 calc R . .
N2 N 0.3235(2) 0.3394(8) 0.8524(5) 0.051(2) Uani 1 1 d . . .
H2B H 0.3509 0.3429 0.8788 0.062 Uiso 1 1 calc R . .
H2C H 0.3143 0.4099 0.8410 0.062 Uiso 1 1 calc R . .
N7 N 0.0259(3) 0.1011(8) 0.4129(5) 0.058(2) Uani 1 1 d . . .
H7D H 0.0256 0.0502 0.4446 0.070 Uiso 1 1 calc R . .
H7E H 0.0001 0.1241 0.3815 0.070 Uiso 1 1 calc R . .
N8 N 0.1005(3) 0.1492(10) 0.4280(5) 0.067(3) Uani 1 1 d . B .
H8B H 0.0977 0.1872 0.3880 0.081 Uiso 1 1 calc R . .
H8C H 0.1272 0.1395 0.4615 0.081 Uiso 1 1 calc R . .
N9 N 0.0382(2) 0.3490(7) 0.3543(4) 0.0432(18) Uani 1 1 d . . .
H9C H 0.0471 0.3069 0.3300 0.052 Uiso 1 1 calc R . .
H9D H 0.0110 0.3424 0.3292 0.052 Uiso 1 1 calc R . .
N10 N 0.0654(2) 0.4918(6) 0.4801(4) 0.0386(16) Uani 1 1 d . . .
H10D H 0.0493 0.5170 0.4962 0.046 Uiso 1 1 calc R . .
H10E H 0.0904 0.5198 0.5117 0.046 Uiso 1 1 calc R . .
N11 N 0.0855(3) 0.3601(8) 0.6229(5) 0.058(2) Uani 1 1 d . . .
H11C H 0.1116 0.3455 0.6587 0.070 Uiso 1 1 calc R . .
H11D H 0.0828 0.4346 0.6173 0.070 Uiso 1 1 calc R . .
N12 N 0.0423(2) 0.1610(7) 0.5672(4) 0.0449(18) Uani 1 1 d . . .
H12B H 0.0150 0.1594 0.5377 0.054 Uiso 1 1 calc R . .
H12C H 0.0511 0.0902 0.5723 0.054 Uiso 1 1 calc R . .
C1 C 0.3316(5) 0.3360(15) 0.9810(8) 0.098(5) Uani 1 1 d . . .
H1A H 0.3559 0.2936 1.0126 0.147 Uiso 1 1 calc R . .
H1B H 0.3138 0.3292 0.9999 0.147 Uiso 1 1 calc R . .
H1C H 0.3385 0.4130 0.9815 0.147 Uiso 1 1 calc R . .
C2 C 0.3112(4) 0.2935(11) 0.9030(6) 0.066(3) Uani 1 1 d . . .
H2A H 0.2823 0.3114 0.8795 0.079 Uiso 1 1 calc R . .
C3 C 0.3139(5) 0.1722(12) 0.9037(7) 0.081(4) Uani 1 1 d . . .
H3A H 0.3019 0.1427 0.9311 0.097 Uiso 1 1 calc R . .
H3B H 0.3424 0.1515 0.9319 0.097 Uiso 1 1 calc R . .
C13 C 0.0594(5) 0.6575(10) 0.4038(8) 0.080(4) Uani 1 1 d . . .
H13A H 0.0532 0.6983 0.4364 0.120 Uiso 1 1 calc R . .
H13B H 0.0430 0.6852 0.3527 0.120 Uiso 1 1 calc R . .
H13C H 0.0876 0.6668 0.4213 0.120 Uiso 1 1 calc R . .
C14 C 0.0505(5) 0.5362(10) 0.4054(7) 0.083(4) Uani 1 1 d . . .
H14A H 0.0215 0.5411 0.3872 0.100 Uiso 1 1 calc R . .
C15 C 0.0487(6) 0.4650(10) 0.3524(7) 0.093(5) Uani 1 1 d . . .
H15A H 0.0749 0.4662 0.3570 0.111 Uiso 1 1 calc R . .
H15B H 0.0290 0.4946 0.3025 0.111 Uiso 1 1 calc R . .
C16 C 0.0701(5) 0.3635(15) 0.7266(7) 0.097(5) Uani 1 1 d . . .
H16A H 0.0475 0.3491 0.7324 0.145 Uiso 1 1 calc R . .
H16B H 0.0752 0.4423 0.7301 0.145 Uiso 1 1 calc R . .
H16C H 0.0938 0.3259 0.7662 0.145 Uiso 1 1 calc R . .
C17 C 0.0604(5) 0.3213(11) 0.6494(7) 0.071(3) Uani 1 1 d . . .
H17A H 0.0338 0.3536 0.6135 0.085 Uiso 1 1 calc R . .
C18 C 0.0532(5) 0.2010(10) 0.6415(7) 0.074(4) Uani 1 1 d . . .
H18A H 0.0775 0.1628 0.6800 0.088 Uiso 1 1 calc R . .
H18B H 0.0315 0.1834 0.6502 0.088 Uiso 1 1 calc R . .
C7 C 0.2760(6) 0.5820(16) 0.5778(13) 0.077(6) Uani 0.594(14) 1 d PU A 1
H7A H 0.2547 0.6269 0.5749 0.116 Uiso 0.594(14) 1 calc PR A 1
H7B H 0.2661 0.5445 0.5302 0.116 Uiso 0.594(14) 1 calc PR A 1
H7C H 0.2986 0.6287 0.5886 0.116 Uiso 0.594(14) 1 calc PR A 1
C8 C 0.2890(6) 0.5004(19) 0.6377(15) 0.064(5) Uani 0.594(14) 1 d PU A 1
H8A H 0.2852 0.5338 0.6768 0.077 Uiso 0.594(14) 1 calc PR A 1
C9 C 0.3320(5) 0.4796(18) 0.6727(14) 0.054(4) Uani 0.594(14) 1 d PU A 1
H9A H 0.3466 0.5499 0.6887 0.065 Uiso 0.594(14) 1 calc PR A 1
H9B H 0.3370 0.4458 0.6357 0.065 Uiso 0.594(14) 1 calc PR A 1
C7B C 0.3512(10) 0.584(2) 0.687(2) 0.091(10) Uani 0.406(14) 1 d PU A 2
H7L H 0.3583 0.6482 0.7191 0.137 Uiso 0.406(14) 1 calc PR A 2
H7M H 0.3355 0.6067 0.6344 0.137 Uiso 0.406(14) 1 calc PR A 2
H7N H 0.3755 0.5474 0.6963 0.137 Uiso 0.406(14) 1 calc PR A 2
C8B C 0.3016(10) 0.475(2) 0.6225(18) 0.052(5) Uani 0.406(14) 1 d PU A 2
H8L H 0.3177 0.4388 0.6053 0.062 Uiso 0.406(14) 1 calc PR A 2
H8M H 0.2889 0.5408 0.5917 0.062 Uiso 0.406(14) 1 calc PR A 2
C9B C 0.3267(8) 0.504(2) 0.7034(17) 0.046(5) Uani 0.406(14) 1 d PU A 2
H9L H 0.3118 0.5392 0.7245 0.055 Uiso 0.406(14) 1 calc PR A 2
N5 N 0.2685(3) 0.3923(9) 0.6182(6) 0.080(3) Uani 1 1 d . . .
H5B H 0.2677 0.3663 0.5766 0.095 Uiso 0.594(14) 1 calc PR A 1
H5C H 0.2426 0.4034 0.6052 0.095 Uiso 0.594(14) 1 calc PR A 1
H5F H 0.2547 0.3592 0.5721 0.095 Uiso 0.406(14) 1 d PR A 2
H5G H 0.2504 0.4306 0.6243 0.095 Uiso 0.406(14) 1 d PR A 2
N6 N 0.3476(2) 0.4033(7) 0.7409(5) 0.052(2) Uani 1 1 d . . .
H6C H 0.3518 0.4442 0.7809 0.062 Uiso 0.594(14) 1 calc PR A 1
H6D H 0.3719 0.3759 0.7523 0.062 Uiso 0.594(14) 1 calc PR A 1
H6F H 0.3634 0.4189 0.7910 0.062 Uiso 0.406(14) 1 d PR A 2
H6G H 0.3641 0.3807 0.7250 0.062 Uiso 0.406(14) 1 d PR A 2
C10 C 0.0233(9) -0.057(2) 0.3373(17) 0.093(9) Uani 0.50(2) 1 d PU B 1
H10A H -0.0055 -0.0503 0.3027 0.140 Uiso 0.50(2) 1 calc PR B 1
H10B H 0.0286 -0.1071 0.3779 0.140 Uiso 0.50(2) 1 calc PR B 1
H10C H 0.0355 -0.0860 0.3106 0.140 Uiso 0.50(2) 1 calc PR B 1
C10B C 0.0902(10) -0.043(2) 0.3528(16) 0.082(8) Uani 0.50(2) 1 d PU B 2
H10F H 0.1189 -0.0472 0.3738 0.122 Uiso 0.50(2) 1 calc PR B 2
H10G H 0.0770 -0.0164 0.3013 0.122 Uiso 0.50(2) 1 calc PR B 2
H10H H 0.0799 -0.1155 0.3535 0.122 Uiso 0.50(2) 1 calc PR B 2
C11 C 0.0815(5) 0.0400(12) 0.4017(10) 0.094(5) Uani 1 1 d . . .
H11A H 0.0879 0.0103 0.3657 0.113 Uiso 0.50(2) 1 calc PR B 1
H11B H 0.0923 -0.0107 0.4446 0.113 Uiso 0.50(2) 1 calc PR B 1
H11F H 0.0903 -0.0013 0.4489 0.113 Uiso 0.50(2) 1 calc PR B 2
C12 C 0.0395(4) 0.0465(12) 0.3672(8) 0.078(4) Uani 1 1 d . B .
H12A H 0.0304 0.0951 0.3229 0.094 Uiso 0.50(2) 1 calc PR B 1
H12F H 0.0285 -0.0284 0.3551 0.094 Uiso 0.50(2) 1 calc PR B 2
H12G H 0.0285 0.0868 0.3195 0.094 Uiso 0.50(2) 1 calc PR B 2
N3 N 0.3295(3) 0.1881(8) 0.6363(5) 0.055(2) Uani 1 1 d . . .
H3C H 0.3197 0.2372 0.5976 0.066 Uiso 0.594(14) 1 calc PR A 1
H3D H 0.3568 0.1945 0.6637 0.066 Uiso 0.594(14) 1 calc PR A 1
H3G H 0.3115 0.2124 0.5888 0.066 Uiso 0.406(14) 1 d PR A 2
H3H H 0.3525 0.2277 0.6534 0.066 Uiso 0.406(14) 1 d PR A 2
N4 N 0.3017(2) 0.0226(7) 0.6953(5) 0.0480(19) Uani 1 1 d . . .
H4G H 0.3111 -0.0150 0.7392 0.058 Uiso 0.594(14) 1 calc PR A 1
H4H H 0.2759 0.0004 0.6633 0.058 Uiso 0.594(14) 1 calc PR A 1
H4D H 0.3099 -0.0162 0.7385 0.058 Uiso 0.406(14) 1 d PR A 2
H4E H 0.2758 0.0031 0.6617 0.058 Uiso 0.406(14) 1 d PR A 2
C4 C 0.3082(11) -0.125(2) 0.6134(16) 0.083(8) Uani 0.594(14) 1 d PDU A 1
H4A H 0.3052 -0.1824 0.6426 0.124 Uiso 0.594(14) 1 calc PR A 1
H4B H 0.3273 -0.1491 0.6000 0.124 Uiso 0.594(14) 1 calc PR A 1
H4C H 0.2824 -0.1110 0.5679 0.124 Uiso 0.594(14) 1 calc PR A 1
C5 C 0.3248(7) -0.0108(17) 0.6641(14) 0.058(5) Uani 0.594(14) 1 d PDU A 1
H5A H 0.3537 -0.0162 0.7033 0.070 Uiso 0.594(14) 1 calc PR A 1
C6 C 0.3176(7) 0.0692(18) 0.6046(13) 0.057(4) Uani 0.594(14) 1 d PU A 1
H6A H 0.2891 0.0678 0.5645 0.068 Uiso 0.594(14) 1 calc PR A 1
H6B H 0.3334 0.0473 0.5825 0.068 Uiso 0.594(14) 1 calc PR A 1
C4B C 0.3196(11) -0.130(2) 0.641(2) 0.056(7) Uani 0.406(14) 1 d PDU A 2
H4L H 0.3201 -0.1570 0.6848 0.084 Uiso 0.406(14) 1 calc PR A 2
H4M H 0.3461 -0.1368 0.6482 0.084 Uiso 0.406(14) 1 calc PR A 2
H4I H 0.3004 -0.1718 0.5968 0.084 Uiso 0.406(14) 1 calc PR A 2
C5B C 0.3062(10) 0.002(2) 0.6277(19) 0.049(5) Uani 0.406(14) 1 d PDU A 2
H5L H 0.2807 0.0143 0.5792 0.059 Uiso 0.406(14) 1 calc PR A 2
C6B C 0.3391(10) 0.069(3) 0.6339(19) 0.056(6) Uani 0.406(14) 1 d PU A 2
H6L H 0.3418 0.0552 0.5905 0.067 Uiso 0.406(14) 1 calc PR A 2
H6M H 0.3645 0.0492 0.6798 0.067 Uiso 0.406(14) 1 calc PR A 2
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'
As As 0.0499 2.0058 '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'
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_3
N4 Nd1 N2 130.9(3) .
N4 Nd1 N6 132.6(3) .
N2 Nd1 N6 69.8(3) .
N4 Nd1 N5 124.1(3) .
N2 Nd1 N5 104.9(3) .
N6 Nd1 N5 63.3(3) .
N4 Nd1 N3 64.6(3) .
N2 Nd1 N3 138.2(3) .
N6 Nd1 N3 74.4(3) .
N5 Nd1 N3 76.5(3) .
N4 Nd1 N1 71.9(3) .
N2 Nd1 N1 64.9(3) .
N6 Nd1 N1 130.7(3) .
N5 Nd1 N1 146.9(3) .
N3 Nd1 N1 133.1(3) .
N4 Nd1 S4 69.15(18) .
N2 Nd1 S4 75.72(19) .
N6 Nd1 S4 79.95(18) .
N5 Nd1 S4 139.3(2) .
N3 Nd1 S4 77.4(2) .
N1 Nd1 S4 71.3(2) .
N4 Nd1 S8 115.38(19) .
N2 Nd1 S8 71.64(18) .
N6 Nd1 S8 111.7(2) .
N5 Nd1 S8 75.6(3) .
N3 Nd1 S8 144.0(2) .
N1 Nd1 S8 71.3(2) .
S4 Nd1 S8 137.99(8) .
N4 Nd1 S6 67.48(19) .
N2 Nd1 S6 139.57(18) .
N6 Nd1 S6 128.99(19) .
N5 Nd1 S6 68.0(2) .
N3 Nd1 S6 80.7(2) .
N1 Nd1 S6 98.7(2) .
S4 Nd1 S6 136.43(7) .
S8 Nd1 S6 68.06(7) .
N11 Nd2 N12 64.4(3) .
N11 Nd2 N7 133.5(3) .
N12 Nd2 N7 69.4(3) .
N11 Nd2 N9 134.5(3) .
N12 Nd2 N9 135.6(2) .
N7 Nd2 N9 78.6(3) .
N11 Nd2 N10 71.3(2) .
N12 Nd2 N10 123.3(2) .
N7 Nd2 N10 136.6(3) .
N9 Nd2 N10 64.5(2) .
N11 Nd2 N8 144.1(3) .
N12 Nd2 N8 115.8(3) .
N7 Nd2 N8 63.5(3) .
N9 Nd2 N8 73.0(3) .
N10 Nd2 N8 120.9(3) .
N11 Nd2 S5 83.7(2) .
N12 Nd2 S5 135.36(18) .
N7 Nd2 S5 136.3(2) .
N9 Nd2 S5 89.02(18) .
N10 Nd2 S5 67.64(16) .
N8 Nd2 S5 72.8(2) .
N11 Nd2 S7 76.1(2) .
N12 Nd2 S7 72.91(17) .
N7 Nd2 S7 95.1(2) .
N9 Nd2 S7 141.69(18) .
N10 Nd2 S7 127.95(16) .
N8 Nd2 S7 70.5(2) .
S5 Nd2 S7 69.49(7) .
N11 Nd2 S1 80.8(2) 8_455
N12 Nd2 S1 73.35(17) 8_455
N7 Nd2 S1 81.97(19) 8_455
N9 Nd2 S1 72.31(17) 8_455
N10 Nd2 S1 66.17(15) 8_455
N8 Nd2 S1 134.8(2) 8_455
S5 Nd2 S1 133.79(7) 8_455
S7 Nd2 S1 144.88(7) 8_455
S2 As1 S1 110.95(10) .
S2 As1 S3 112.08(12) .
S1 As1 S3 109.85(10) .
S2 As1 S4 109.11(10) .
S1 As1 S4 105.83(9) .
S3 As1 S4 108.81(11) .
S5 As2 S7 107.02(10) .
S5 As2 S8 109.29(14) .
S7 As2 S8 112.54(13) .
S5 As2 S6 111.10(13) .
S7 As2 S6 111.51(12) .
S8 As2 S6 105.43(10) .
As1 S1 Nd2 116.24(9) 8_556
As1 S4 Nd1 117.74(9) .
As2 S5 Nd2 92.44(9) .
As2 S6 Nd1 90.71(9) .
As2 S7 Nd2 90.90(9) .
As2 S8 Nd1 95.66(9) .
C3 N1 Nd1 113.3(7) .
C3 N1 H1D 108.9 .
Nd1 N1 H1D 108.9 .
C3 N1 H1E 108.9 .
Nd1 N1 H1E 108.9 .
H1D N1 H1E 107.7 .
C2 N2 Nd1 118.2(7) .
C2 N2 H2B 107.8 .
Nd1 N2 H2B 107.8 .
C2 N2 H2C 107.8 .
Nd1 N2 H2C 107.8 .
H2B N2 H2C 107.1 .
C12 N7 Nd2 115.5(7) .
C12 N7 H7D 108.4 .
Nd2 N7 H7D 108.4 .
C12 N7 H7E 108.4 .
Nd2 N7 H7E 108.4 .
H7D N7 H7E 107.5 .
C11 N8 Nd2 114.3(7) .
C11 N8 H8B 108.7 .
Nd2 N8 H8B 108.7 .
C11 N8 H8C 108.7 .
Nd2 N8 H8C 108.7 .
H8B N8 H8C 107.6 .
C15 N9 Nd2 112.8(6) .
C15 N9 H9C 109.0 .
Nd2 N9 H9C 109.0 .
C15 N9 H9D 109.0 .
Nd2 N9 H9D 109.0 .
H9C N9 H9D 107.8 .
C14 N10 Nd2 116.9(6) .
C14 N10 H10D 108.1 .
Nd2 N10 H10D 108.1 .
C14 N10 H10E 108.1 .
Nd2 N10 H10E 108.1 .
H10D N10 H10E 107.3 .
C17 N11 Nd2 114.8(7) .
C17 N11 H11C 108.6 .
Nd2 N11 H11C 108.6 .
C17 N11 H11D 108.6 .
Nd2 N11 H11D 108.6 .
H11C N11 H11D 107.5 .
C18 N12 Nd2 117.6(6) .
C18 N12 H12B 107.9 .
Nd2 N12 H12B 107.9 .
C18 N12 H12C 107.9 .
Nd2 N12 H12C 107.9 .
H12B N12 H12C 107.2 .
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C3 C2 C1 110.0(12) .
C3 C2 N2 109.4(10) .
C1 C2 N2 117.7(11) .
C3 C2 H2A 106.3 .
C1 C2 H2A 106.3 .
N2 C2 H2A 106.3 .
C2 C3 N1 115.6(10) .
C2 C3 H3A 108.4 .
N1 C3 H3A 108.4 .
C2 C3 H3B 108.4 .
N1 C3 H3B 108.4 .
H3A C3 H3B 107.4 .
C14 C13 H13A 109.5 .
C14 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C14 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C15 C14 N10 117.0(11) .
C15 C14 C13 120.5(11) .
N10 C14 C13 114.6(11) .
C15 C14 H14A 99.4 .
N10 C14 H14A 99.4 .
C13 C14 H14A 99.4 .
C14 C15 N9 118.4(11) .
C14 C15 H15A 107.7 .
N9 C15 H15A 107.7 .
C14 C15 H15B 107.7 .
N9 C15 H15B 107.7 .
H15A C15 H15B 107.1 .
C17 C16 H16A 109.5 .
C17 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C17 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
N11 C17 C18 114.2(10) .
N11 C17 C16 117.1(11) .
C18 C17 C16 111.9(11) .
N11 C17 H17A 104.0 .
C18 C17 H17A 104.0 .
C16 C17 H17A 104.0 .
N12 C18 C17 112.2(9) .
N12 C18 H18A 109.2 .
C17 C18 H18A 109.2 .
N12 C18 H18B 109.2 .
C17 C18 H18B 109.2 .
H18A C18 H18B 107.9 .
C9 C8 C7 110(2) .
C9 C8 N5 107.5(19) .
C7 C8 N5 118.1(19) .
C9 C8 H8A 107.1 .
C7 C8 H8A 107.1 .
N5 C8 H8A 107.1 .
C8 C9 N6 111.2(16) .
C8 C9 H9A 109.4 .
N6 C9 H9A 109.4 .
C8 C9 H9B 109.4 .
N6 C9 H9B 109.4 .
H9A C9 H9B 108.0 .
C9B C7B H7L 109.5 .
C9B C7B H7M 109.5 .
H7L C7B H7M 109.5 .
C9B C7B H7N 109.5 .
H7L C7B H7N 109.5 .
H7M C7B H7N 109.5 .
C9B C8B N5 104(2) .
C9B C8B H8L 110.9 .
N5 C8B H8L 110.9 .
C9B C8B H8M 110.9 .
N5 C8B H8M 110.9 .
H8L C8B H8M 108.9 .
N6 C9B C8B 105(2) .
N6 C9B C7B 114(2) .
C8B C9B C7B 91(3) .
N6 C9B H9L 114.7 .
C8B C9B H9L 114.7 .
C7B C9B H9L 114.7 .
C8 N5 Nd1 117.1(10) .
C8B N5 Nd1 113.0(12) .
C8 N5 H5B 108.0 .
C8B N5 H5B 83.6 .
Nd1 N5 H5B 108.0 .
C8 N5 H5C 108.0 .
C8B N5 H5C 131.6 .
Nd1 N5 H5C 108.0 .
H5B N5 H5C 107.3 .
C8 N5 H5F 127.9 .
C8B N5 H5F 110.2 .
Nd1 N5 H5F 108.5 .
H5C N5 H5F 78.7 .
C8 N5 H5G 81.9 .
C8B N5 H5G 109.7 .
Nd1 N5 H5G 107.6 .
H5B N5 H5G 132.5 .
H5F N5 H5G 107.6 .
C9B N6 Nd1 114.7(12) .
C9 N6 Nd1 115.6(8) .
C9B N6 H6C 79.2 .
C9 N6 H6C 108.4 .
Nd1 N6 H6C 108.4 .
C9B N6 H6D 131.6 .
C9 N6 H6D 108.4 .
Nd1 N6 H6D 108.4 .
H6C N6 H6D 107.5 .
C9B N6 H6F 107.0 .
C9 N6 H6F 129.8 .
Nd1 N6 H6F 108.4 .
H6D N6 H6F 78.0 .
C9B N6 H6G 111.4 .
C9 N6 H6G 81.7 .
Nd1 N6 H6G 107.6 .
H6C N6 H6G 132.9 .
H6F N6 H6G 107.5 .
C12 C10 H10A 109.5 .
C12 C10 H10B 109.5 .
C12 C10 H10C 109.5 .
C11 C10B H10F 109.5 .
C11 C10B H10G 109.5 .
H10F C10B H10G 109.5 .
C11 C10B H10H 109.5 .
H10F C10B H10H 109.5 .
H10G C10B H10H 109.5 .
C12 C11 N8 111.3(11) .
C12 C11 C10B 107.1(17) .
N8 C11 C10B 124.6(15) .
C12 C11 H11A 109.4 .
N8 C11 H11A 109.4 .
C12 C11 H11B 109.4 .
N8 C11 H11B 109.4 .
C10B C11 H11B 93.2 .
H11A C11 H11B 108.0 .
C12 C11 H11F 103.9 .
N8 C11 H11F 103.9 .
C10B C11 H11F 103.9 .
H11A C11 H11F 118.8 .
C10 C12 C11 108.2(18) .
C10 C12 N7 117.1(18) .
C11 C12 N7 114.7(11) .
C10 C12 H12A 105.2 .
C11 C12 H12A 105.2 .
N7 C12 H12A 105.2 .
C11 C12 H12F 108.6 .
N7 C12 H12F 108.6 .
H12A C12 H12F 114.7 .
C10 C12 H12G 98.1 .
C11 C12 H12G 108.6 .
N7 C12 H12G 108.6 .
H12F C12 H12G 107.6 .
C6B N3 Nd1 115.5(13) .
C6 N3 Nd1 110.3(9) .
C6B N3 H3C 126.5 .
C6 N3 H3C 109.6 .
Nd1 N3 H3C 109.6 .
C6B N3 H3D 82.6 .
C6 N3 H3D 109.6 .
Nd1 N3 H3D 109.6 .
H3C N3 H3D 108.1 .
C6B N3 H3G 109.8 .
C6 N3 H3G 87.1 .
Nd1 N3 H3G 108.0 .
H3D N3 H3G 129.5 .
C6B N3 H3H 107.9 .
C6 N3 H3H 131.9 .
Nd1 N3 H3H 108.2 .
H3C N3 H3H 82.7 .
H3G N3 H3H 107.2 .
C5 N4 Nd1 118.4(10) .
C5B N4 Nd1 113.1(11) .
C5 N4 H4G 107.7 .
C5B N4 H4G 131.8 .
Nd1 N4 H4G 107.7 .
C5 N4 H4H 107.7 .
C5B N4 H4H 84.0 .
Nd1 N4 H4H 107.7 .
H4G N4 H4H 107.1 .
C5 N4 H4D 109.1 .
C5B N4 H4D 132.4 .
Nd1 N4 H4D 108.4 .
H4H N4 H4D 104.6 .
C5 N4 H4E 106.9 .
C5B N4 H4E 82.5 .
Nd1 N4 H4E 106.1 .
H4G N4 H4E 109.9 .
H4D N4 H4E 107.3 .
C5 C4 H4A 109.5 .
C5 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C5 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
N4 C5 C6 108.3(18) .
N4 C5 C4 114(2) .
C6 C5 C4 100(2) .
N4 C5 H5A 111.4 .
C6 C5 H5A 111.4 .
C4 C5 H5A 111.4 .
C5 C6 N3 111.5(16) .
C5 C6 H6A 109.3 .
N3 C6 H6A 109.3 .
C5 C6 H6B 109.3 .
N3 C6 H6B 109.3 .
H6A C6 H6B 108.0 .
C5B C4B H4L 109.5 .
C5B C4B H4M 109.5 .
H4L C4B H4M 109.5 .
C5B C4B H4I 109.5 .
H4L C4B H4I 109.5 .
H4M C4B H4I 109.5 .
C6B C5B N4 111(2) .
C6B C5B C4B 109(3) .
N4 C5B C4B 101(2) .
C6B C5B H5L 112.0 .
N4 C5B H5L 112.0 .
C4B C5B H5L 112.0 .
C5B C6B N3 108(2) .
C5B C6B H6L 110.1 .
N3 C6B H6L 110.1 .
C5B C6B H6M 110.1 .
N3 C6B H6M 110.1 .
H6L C6B H6M 108.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 N4 2.622(8) .
Nd1 N2 2.627(8) .
Nd1 N6 2.628(8) .
Nd1 N5 2.648(9) .
Nd1 N3 2.659(8) .
Nd1 N1 2.668(8) .
Nd1 S4 2.970(2) .
Nd1 S8 2.978(3) .
Nd1 S6 3.152(3) .
Nd2 N11 2.617(8) .
Nd2 N12 2.624(7) .
Nd2 N7 2.631(9) .
Nd2 N9 2.636(7) .
Nd2 N10 2.640(7) .
Nd2 N8 2.681(9) .
Nd2 S5 3.005(2) .
Nd2 S7 3.052(2) .
Nd2 S1 3.066(2) 8_455
As1 S2 2.146(2) .
As1 S1 2.161(2) .
As1 S3 2.165(2) .
As1 S4 2.171(2) .
As2 S5 2.140(3) .
As2 S7 2.154(3) .
As2 S8 2.154(3) .
As2 S6 2.161(3) .
S1 Nd2 3.066(2) 8_556
N1 C3 1.504(15) .
N1 H1D 0.9000 .
N1 H1E 0.9000 .
N2 C2 1.466(14) .
N2 H2B 0.9000 .
N2 H2C 0.9000 .
N7 C12 1.458(14) .
N7 H7D 0.9000 .
N7 H7E 0.9000 .
N8 C11 1.460(18) .
N8 H8B 0.9000 .
N8 H8C 0.9000 .
N9 C15 1.455(14) .
N9 H9C 0.9000 .
N9 H9D 0.9000 .
N10 C14 1.436(13) .
N10 H10D 0.9000 .
N10 H10E 0.9000 .
N11 C17 1.421(14) .
N11 H11C 0.9000 .
N11 H11D 0.9000 .
N12 C18 1.444(13) .
N12 H12B 0.9000 .
N12 H12C 0.9000 .
C1 C2 1.463(17) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.458(19) .
C2 H2A 0.9800 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C13 C14 1.499(16) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.360(17) .
C14 H14A 0.9800 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.521(15) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.462(17) .
C17 H17A 0.9800 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C7 C8 1.44(3) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.44(3) .
C8 N5 1.46(2) .
C8 H8A 0.9800 .
C9 N6 1.51(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C7B C9B 1.51(4) .
C7B H7L 0.9600 .
C7B H7M 0.9600 .
C7B H7N 0.9600 .
C8B C9B 1.47(5) .
C8B N5 1.59(3) .
C8B H8L 0.9700 .
C8B H8M 0.9700 .
C9B N6 1.44(3) .
C9B H9L 0.9800 .
N5 H5B 0.9000 .
N5 H5C 0.9000 .
N5 H5F 0.9023 .
N5 H5G 0.9001 .
N6 H6C 0.9000 .
N6 H6D 0.9000 .
N6 H6F 0.9027 .
N6 H6G 0.9005 .
C10 C12 1.38(3) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10B C11 1.58(2) .
C10B H10F 0.9600 .
C10B H10G 0.9600 .
C10B H10H 0.9600 .
C11 C12 1.389(18) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11F 0.9800 .
C12 H12A 0.9800 .
C12 H12F 0.9700 .
C12 H12G 0.9700 .
N3 C6B 1.49(3) .
N3 C6 1.54(2) .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N3 H3G 0.9021 .
N3 H3H 0.8997 .
N4 C5 1.41(2) .
N4 C5B 1.52(3) .
N4 H4G 0.9000 .
N4 H4H 0.9000 .
N4 H4D 0.9025 .
N4 H4E 0.9002 .
C4 C5 1.64(2) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.47(4) .
C5 H5A 0.9800 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C4B C5B 1.64(2) .
C4B H4L 0.9600 .
C4B H4M 0.9600 .
C4B H4I 0.9600 .
C5B C6B 1.45(5) .
C5B H5L 0.9800 .
C6B H6L 0.9700 .
C6B H6M 0.9700 .
