#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:43:21 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181727 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/61/7036136.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_7036136
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 S8 Sm2'
_chemical_formula_sum            'C18 H60 As2 N12 S8 Sm2'
_chemical_formula_weight         1151.82
_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                 121.791(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.7381(9)
_cell_length_b                   11.9872(3)
_cell_length_c                   20.5952(5)
_cell_measurement_reflns_used    7750
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4650
_cell_measurement_theta_min      3.5090
_cell_volume                     8128.8(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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17620
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    4.918
_exptl_absorpt_correction_T_max  0.7246
_exptl_absorpt_correction_T_min  0.5673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8283
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0366
_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)+(0.0460P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                7187
_reflns_number_total             8283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02188j2.cif
_cod_data_source_block           Id
_cod_depositor_comments
'Adding full bibliography for 7036133--7036141.cif.'
_cod_original_cell_volume        8128.8(3)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7036136
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
Sm1 Sm 0.300835(9) 0.23630(2) 0.72543(2) 0.03218(9) Uani 1 1 d . A .
Sm2 Sm 0.069631(9) 0.27476(2) 0.493770(16) 0.02793(8) Uani 1 1 d . . .
As1 As 0.434242(18) 0.23689(4) 0.86892(3) 0.02729(13) Uani 1 1 d . . .
As2 As 0.183422(19) 0.24309(5) 0.61209(4) 0.03667(15) Uani 1 1 d . . .
S1 S 0.48565(4) 0.13182(13) 0.94254(9) 0.0350(4) Uani 1 1 d . . .
S2 S 0.43313(6) 0.38168(13) 0.92962(10) 0.0455(4) Uani 1 1 d . . .
S3 S 0.43571(6) 0.28277(16) 0.76869(10) 0.0488(4) Uani 1 1 d . . .
S4 S 0.38047(4) 0.13744(12) 0.83427(10) 0.0385(4) Uani 1 1 d . . .
S5 S 0.14903(5) 0.37760(17) 0.53635(13) 0.0618(6) Uani 1 1 d . . .
S6 S 0.21877(6) 0.15832(17) 0.57426(13) 0.0613(6) Uani 1 1 d . . .
S7 S 0.13980(5) 0.13383(15) 0.61441(11) 0.0513(5) Uani 1 1 d . . .
S8 S 0.22681(6) 0.3102(2) 0.72279(12) 0.0679(6) Uani 1 1 d . . .
N1 N 0.29444(19) 0.1207(5) 0.8273(4) 0.0586(17) Uani 1 1 d . . .
H1D H 0.2679 0.1110 0.8101 0.070 Uiso 1 1 calc R . .
H1E H 0.3054 0.0527 0.8318 0.070 Uiso 1 1 calc R . .
N2 N 0.32389(16) 0.3413(5) 0.8528(3) 0.0463(14) Uani 1 1 d . . .
H2B H 0.3512 0.3465 0.8790 0.056 Uiso 1 1 calc R . .
H2C H 0.3140 0.4112 0.8411 0.056 Uiso 1 1 calc R . .
N7 N 0.02633(17) 0.1051(4) 0.4135(3) 0.0498(15) Uani 1 1 d . . .
H7D H 0.0259 0.0547 0.4455 0.060 Uiso 1 1 calc R . .
H7E H 0.0006 0.1285 0.3818 0.060 Uiso 1 1 calc R . .
N8 N 0.10070(18) 0.1540(6) 0.4282(4) 0.0656(19) Uani 1 1 d . B .
H8B H 0.0967 0.1906 0.3866 0.079 Uiso 1 1 calc R . .
H8C H 0.1277 0.1478 0.4609 0.079 Uiso 1 1 calc R . .
N9 N 0.03832(16) 0.3480(4) 0.3552(3) 0.0392(12) Uani 1 1 d . . .
H9C H 0.0471 0.3053 0.3308 0.047 Uiso 1 1 calc R . .
H9D H 0.0111 0.3417 0.3303 0.047 Uiso 1 1 calc R . .
N10 N 0.06504(13) 0.4915(4) 0.4804(2) 0.0327(10) Uani 1 1 d . . .
H10D H 0.0482 0.5159 0.4951 0.039 Uiso 1 1 calc R . .
H10E H 0.0898 0.5198 0.5133 0.039 Uiso 1 1 calc R . .
N11 N 0.08605(18) 0.3619(5) 0.6213(3) 0.0527(16) Uani 1 1 d . . .
H11C H 0.1124 0.3490 0.6565 0.063 Uiso 1 1 calc R . .
H11D H 0.0827 0.4362 0.6151 0.063 Uiso 1 1 calc R . .
N12 N 0.04266(16) 0.1621(4) 0.5659(3) 0.0417(13) Uani 1 1 d . . .
H12B H 0.0154 0.1596 0.5363 0.050 Uiso 1 1 calc R . .
H12C H 0.0518 0.0916 0.5715 0.050 Uiso 1 1 calc R . .
C1 C 0.3311(3) 0.3398(9) 0.9808(5) 0.092(3) Uani 1 1 d . . .
H1A H 0.3251 0.4180 0.9775 0.138 Uiso 1 1 calc R . .
H1B H 0.3600 0.3293 1.0069 0.138 Uiso 1 1 calc R . .
H1C H 0.3208 0.3028 1.0085 0.138 Uiso 1 1 calc R . .
C2 C 0.3119(3) 0.2926(8) 0.9037(5) 0.076(3) Uani 1 1 d . . .
H2A H 0.2829 0.3092 0.8795 0.091 Uiso 1 1 calc R . .
C3 C 0.3145(3) 0.1733(8) 0.9045(5) 0.084(3) Uani 1 1 d . . .
H3A H 0.3023 0.1437 0.9316 0.101 Uiso 1 1 calc R . .
H3B H 0.3430 0.1522 0.9328 0.101 Uiso 1 1 calc R . .
C13 C 0.0597(3) 0.6581(6) 0.4025(5) 0.073(3) Uani 1 1 d . . .
H13A H 0.0530 0.6996 0.4342 0.110 Uiso 1 1 calc R . .
H13B H 0.0436 0.6844 0.3509 0.110 Uiso 1 1 calc R . .
H13C H 0.0880 0.6678 0.4208 0.110 Uiso 1 1 calc R . .
C14 C 0.0512(3) 0.5373(6) 0.4052(5) 0.081(3) Uani 1 1 d . . .
H14A H 0.0221 0.5430 0.3865 0.097 Uiso 1 1 calc R . .
C15 C 0.0488(4) 0.4635(7) 0.3524(5) 0.095(4) Uani 1 1 d . . .
H15A H 0.0749 0.4638 0.3564 0.114 Uiso 1 1 calc R . .
H15B H 0.0290 0.4923 0.3023 0.114 Uiso 1 1 calc R . .
C16 C 0.0717(3) 0.3655(8) 0.7261(5) 0.088(3) Uani 1 1 d . . .
H16A H 0.0794 0.4425 0.7306 0.131 Uiso 1 1 calc R . .
H16B H 0.0936 0.3233 0.7662 0.131 Uiso 1 1 calc R . .
H16C H 0.0482 0.3589 0.7300 0.131 Uiso 1 1 calc R . .
C17 C 0.0620(3) 0.3217(7) 0.6504(5) 0.078(3) Uani 1 1 d . . .
H17A H 0.0353 0.3543 0.6150 0.094 Uiso 1 1 calc R . .
C18 C 0.0537(3) 0.2042(6) 0.6419(5) 0.066(2) Uani 1 1 d . . .
H18A H 0.0316 0.1889 0.6500 0.079 Uiso 1 1 calc R . .
H18B H 0.0775 0.1645 0.6809 0.079 Uiso 1 1 calc R . .
C7 C 0.2754(4) 0.5814(10) 0.5795(8) 0.077(5) Uani 0.602(10) 1 d PU A 1
H7A H 0.2475 0.5988 0.5611 0.116 Uiso 0.602(10) 1 calc PR A 1
H7B H 0.2777 0.5553 0.5378 0.116 Uiso 0.602(10) 1 calc PR A 1
H7C H 0.2917 0.6471 0.6011 0.116 Uiso 0.602(10) 1 calc PR A 1
C8 C 0.2889(5) 0.4981(16) 0.6355(12) 0.063(5) Uani 0.602(10) 1 d PU A 1
H8A H 0.2858 0.5315 0.6756 0.076 Uiso 0.602(10) 1 calc PR A 1
C9 C 0.3330(4) 0.4776(13) 0.6734(9) 0.050(4) Uani 0.602(10) 1 d PU A 1
H9A H 0.3473 0.5482 0.6893 0.060 Uiso 0.602(10) 1 calc PR A 1
H9B H 0.3386 0.4434 0.6372 0.060 Uiso 0.602(10) 1 calc PR A 1
C7B C 0.3542(6) 0.5839(16) 0.6855(12) 0.068(6) Uani 0.398(10) 1 d PU A 2
H7L H 0.3569 0.6548 0.7095 0.103 Uiso 0.398(10) 1 calc PR A 2
H7M H 0.3406 0.5940 0.6312 0.103 Uiso 0.398(10) 1 calc PR A 2
H7N H 0.3806 0.5527 0.7044 0.103 Uiso 0.398(10) 1 calc PR A 2
C8B C 0.2998(8) 0.473(2) 0.6214(17) 0.060(6) Uani 0.398(10) 1 d PU A 2
H8L H 0.2864 0.5388 0.5916 0.072 Uiso 0.398(10) 1 calc PR A 2
H8M H 0.3142 0.4368 0.6004 0.072 Uiso 0.398(10) 1 calc PR A 2
C9B C 0.3287(7) 0.5027(19) 0.7042(13) 0.047(4) Uani 0.398(10) 1 d PU A 2
H9L H 0.3154 0.5403 0.7275 0.056 Uiso 0.398(10) 1 calc PR A 2
N5 N 0.26836(19) 0.3917(5) 0.6204(4) 0.079(2) Uani 1 1 d . . .
H5B H 0.2658 0.3637 0.5775 0.094 Uiso 0.602(10) 1 calc PR A 1
H5C H 0.2431 0.4047 0.6104 0.094 Uiso 0.602(10) 1 calc PR A 1
H5F H 0.2546 0.3586 0.5743 0.094 Uiso 0.398(10) 1 d PR A 2
H5G H 0.2503 0.4300 0.6266 0.094 Uiso 0.398(10) 1 d PR A 2
N6 N 0.34805(16) 0.4036(4) 0.7411(3) 0.0487(15) Uani 1 1 d . . .
H6C H 0.3521 0.4454 0.7808 0.058 Uiso 0.602(10) 1 calc PR A 1
H6D H 0.3723 0.3760 0.7531 0.058 Uiso 0.602(10) 1 calc PR A 1
H6F H 0.3638 0.4192 0.7912 0.058 Uiso 0.398(10) 1 d PR A 2
H6G H 0.3645 0.3810 0.7252 0.058 Uiso 0.398(10) 1 d PR A 2
C10 C 0.0231(5) -0.0551(13) 0.3376(10) 0.073(6) Uani 0.494(14) 1 d PU B 1
H10A H -0.0059 -0.0482 0.3068 0.110 Uiso 0.494(14) 1 calc PR B 1
H10B H 0.0303 -0.1064 0.3787 0.110 Uiso 0.494(14) 1 calc PR B 1
H10C H 0.0332 -0.0822 0.3068 0.110 Uiso 0.494(14) 1 calc PR B 1
C10B C 0.0922(6) -0.0383(13) 0.3567(10) 0.079(6) Uani 0.506(14) 1 d PU B 2
H10F H 0.1194 -0.0662 0.3872 0.119 Uiso 0.506(14) 1 calc PR B 2
H10G H 0.0891 0.0008 0.3133 0.119 Uiso 0.506(14) 1 calc PR B 2
H10H H 0.0734 -0.0995 0.3397 0.119 Uiso 0.506(14) 1 calc PR B 2
C11 C 0.0834(3) 0.0429(7) 0.4055(6) 0.081(3) Uani 1 1 d . . .
H11A H 0.0910 0.0104 0.3716 0.098 Uiso 0.494(14) 1 calc PR B 1
H11B H 0.0941 -0.0044 0.4503 0.098 Uiso 0.494(14) 1 calc PR B 1
H11F H 0.0923 0.0031 0.4534 0.098 Uiso 0.506(14) 1 calc PR B 2
C12 C 0.0401(3) 0.0486(7) 0.3675(5) 0.080(3) Uani 1 1 d . B .
H12A H 0.0314 0.0969 0.3231 0.096 Uiso 0.494(14) 1 calc PR B 1
H12F H 0.0291 -0.0264 0.3557 0.096 Uiso 0.506(14) 1 calc PR B 2
H12G H 0.0295 0.0883 0.3196 0.096 Uiso 0.506(14) 1 calc PR B 2
N3 N 0.32949(18) 0.1894(5) 0.6387(3) 0.0509(15) Uani 1 1 d . . .
H3C H 0.3205 0.2403 0.6010 0.061 Uiso 0.602(10) 1 calc PR A 1
H3D H 0.3568 0.1930 0.6666 0.061 Uiso 0.602(10) 1 calc PR A 1
H3G H 0.3115 0.2137 0.5912 0.061 Uiso 0.398(10) 1 d PR A 2
H3H H 0.3525 0.2290 0.6557 0.061 Uiso 0.398(10) 1 d PR A 2
N4 N 0.29993(18) 0.0274(4) 0.6950(3) 0.0521(15) Uani 1 1 d . . .
H4G H 0.3083 -0.0113 0.7383 0.062 Uiso 0.602(10) 1 calc PR A 1
H4H H 0.2740 0.0077 0.6616 0.062 Uiso 0.602(10) 1 calc PR A 1
H4D H 0.3082 -0.0114 0.7382 0.062 Uiso 0.398(10) 1 d PR A 2
H4E H 0.2740 0.0079 0.6614 0.062 Uiso 0.398(10) 1 d PR A 2
C4 C 0.3046(8) -0.1228(15) 0.6156(15) 0.080(7) Uani 0.602(10) 1 d PDU A 1
H4A H 0.3023 -0.1781 0.6468 0.121 Uiso 0.602(10) 1 calc PR A 1
H4B H 0.3223 -0.1497 0.5996 0.121 Uiso 0.602(10) 1 calc PR A 1
H4C H 0.2782 -0.1081 0.5714 0.121 Uiso 0.602(10) 1 calc PR A 1
C5 C 0.3233(5) -0.0068(12) 0.6651(9) 0.055(4) Uani 0.602(10) 1 d PDU A 1
H5A H 0.3522 -0.0140 0.7048 0.066 Uiso 0.602(10) 1 calc PR A 1
C6 C 0.3164(5) 0.0742(13) 0.6043(9) 0.055(3) Uani 0.602(10) 1 d PU A 1
H6A H 0.2879 0.0751 0.5644 0.066 Uiso 0.602(10) 1 calc PR A 1
H6B H 0.3319 0.0518 0.5818 0.066 Uiso 0.602(10) 1 calc PR A 1
C4B C 0.3180(10) -0.1309(19) 0.637(2) 0.062(7) Uani 0.398(10) 1 d PDU A 2
H4L H 0.3193 -0.1604 0.6819 0.093 Uiso 0.398(10) 1 calc PR A 2
H4M H 0.3440 -0.1384 0.6426 0.093 Uiso 0.398(10) 1 calc PR A 2
H4I H 0.2980 -0.1711 0.5930 0.093 Uiso 0.398(10) 1 calc PR A 2
C5B C 0.3053(8) 0.0023(17) 0.6278(14) 0.051(5) Uani 0.398(10) 1 d PDU A 2
H5L H 0.2799 0.0154 0.5791 0.061 Uiso 0.398(10) 1 calc PR A 2
C6B C 0.3383(7) 0.072(2) 0.6336(15) 0.055(5) Uani 0.398(10) 1 d PU A 2
H6L H 0.3640 0.0508 0.6786 0.066 Uiso 0.398(10) 1 calc PR A 2
H6M H 0.3402 0.0602 0.5890 0.066 Uiso 0.398(10) 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'
Sm Sm -0.1638 3.4418 '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 Sm1 N2 131.88(18) .
N4 Sm1 N3 65.25(18) .
N2 Sm1 N3 138.42(18) .
N4 Sm1 N6 133.92(18) .
N2 Sm1 N6 70.07(18) .
N3 Sm1 N6 74.21(18) .
N4 Sm1 N5 123.4(2) .
N2 Sm1 N5 104.4(2) .
N3 Sm1 N5 77.3(2) .
N6 Sm1 N5 63.73(18) .
N4 Sm1 N1 71.77(18) .
N2 Sm1 N1 65.08(18) .
N3 Sm1 N1 133.14(19) .
N6 Sm1 N1 131.16(19) .
N5 Sm1 N1 145.7(2) .
N4 Sm1 S4 70.63(13) .
N2 Sm1 S4 76.24(12) .
N3 Sm1 S4 77.40(14) .
N6 Sm1 S4 80.24(12) .
N5 Sm1 S4 140.35(15) .
N1 Sm1 S4 71.45(14) .
N4 Sm1 S8 113.29(14) .
N2 Sm1 S8 71.97(12) .
N3 Sm1 S8 143.53(14) .
N6 Sm1 S8 112.25(13) .
N5 Sm1 S8 74.59(17) .
N1 Sm1 S8 71.14(14) .
S4 Sm1 S8 138.38(6) .
N4 Sm1 S6 66.45(14) .
N2 Sm1 S6 139.30(12) .
N3 Sm1 S6 80.45(14) .
N6 Sm1 S6 127.96(13) .
N5 Sm1 S6 66.77(15) .
N1 Sm1 S6 99.16(15) .
S4 Sm1 S6 136.78(5) .
S8 Sm1 S6 67.37(5) .
N11 Sm2 N9 134.85(18) .
N11 Sm2 N12 65.52(17) .
N9 Sm2 N12 135.10(17) .
N11 Sm2 N7 134.07(18) .
N9 Sm2 N7 78.12(17) .
N12 Sm2 N7 68.78(17) .
N11 Sm2 N10 70.76(16) .
N9 Sm2 N10 65.20(15) .
N12 Sm2 N10 123.53(15) .
N7 Sm2 N10 136.59(16) .
N11 Sm2 N8 143.46(19) .
N9 Sm2 N8 72.55(18) .
N12 Sm2 N8 115.6(2) .
N7 Sm2 N8 64.19(19) .
N10 Sm2 N8 120.78(18) .
N11 Sm2 S5 82.55(14) .
N9 Sm2 S5 89.75(12) .
N12 Sm2 S5 135.15(12) .
N7 Sm2 S5 136.86(13) .
N10 Sm2 S5 67.79(10) .
N8 Sm2 S5 72.67(16) .
N11 Sm2 S7 76.03(14) .
N9 Sm2 S7 141.51(12) .
N12 Sm2 S7 72.58(12) .
N7 Sm2 S7 94.84(13) .
N10 Sm2 S7 128.30(11) .
N8 Sm2 S7 70.42(14) .
S5 Sm2 S7 69.58(5) .
N11 Sm2 S1 81.34(14) 8_455
N9 Sm2 S1 72.58(12) 8_455
N12 Sm2 S1 73.29(12) 8_455
N7 Sm2 S1 81.62(12) 8_455
N10 Sm2 S1 66.27(10) 8_455
N8 Sm2 S1 135.08(14) 8_455
S5 Sm2 S1 134.04(5) 8_455
S7 Sm2 S1 144.52(5) 8_455
S2 As1 S1 110.82(7) .
S2 As1 S3 111.55(7) .
S1 As1 S3 109.85(7) .
S2 As1 S4 108.94(7) .
S1 As1 S4 106.31(6) .
S3 As1 S4 109.20(7) .
S5 As2 S8 109.15(9) .
S5 As2 S6 111.14(9) .
S8 As2 S6 105.61(8) .
S5 As2 S7 106.15(7) .
S8 As2 S7 112.76(9) .
S6 As2 S7 112.09(8) .
As1 S1 Sm2 116.66(6) 8_556
As1 S4 Sm1 117.97(6) .
As2 S5 Sm2 93.00(6) .
As2 S6 Sm1 90.30(7) .
As2 S7 Sm2 91.03(6) .
As2 S8 Sm1 96.62(7) .
C3 N1 Sm1 114.3(5) .
C3 N1 H1D 108.7 .
Sm1 N1 H1D 108.7 .
C3 N1 H1E 108.7 .
Sm1 N1 H1E 108.7 .
H1D N1 H1E 107.6 .
C2 N2 Sm1 117.1(4) .
C2 N2 H2B 108.0 .
Sm1 N2 H2B 108.0 .
C2 N2 H2C 108.0 .
Sm1 N2 H2C 108.0 .
H2B N2 H2C 107.3 .
C12 N7 Sm2 115.9(5) .
C12 N7 H7D 108.3 .
Sm2 N7 H7D 108.3 .
C12 N7 H7E 108.3 .
Sm2 N7 H7E 108.3 .
H7D N7 H7E 107.4 .
C11 N8 Sm2 114.0(5) .
C11 N8 H8B 108.8 .
Sm2 N8 H8B 108.8 .
C11 N8 H8C 108.8 .
Sm2 N8 H8C 108.8 .
H8B N8 H8C 107.6 .
C15 N9 Sm2 112.8(4) .
C15 N9 H9C 109.0 .
Sm2 N9 H9C 109.0 .
C15 N9 H9D 109.0 .
Sm2 N9 H9D 109.0 .
H9C N9 H9D 107.8 .
C14 N10 Sm2 117.1(4) .
C14 N10 H10D 108.0 .
Sm2 N10 H10D 108.0 .
C14 N10 H10E 108.0 .
Sm2 N10 H10E 108.0 .
H10D N10 H10E 107.3 .
C17 N11 Sm2 115.1(4) .
C17 N11 H11C 108.5 .
Sm2 N11 H11C 108.5 .
C17 N11 H11D 108.5 .
Sm2 N11 H11D 108.5 .
H11C N11 H11D 107.5 .
C18 N12 Sm2 116.7(4) .
C18 N12 H12B 108.1 .
Sm2 N12 H12B 108.1 .
C18 N12 H12C 108.1 .
Sm2 N12 H12C 108.1 .
H12B N12 H12C 107.3 .
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 112.3(9) .
C3 C2 N2 111.0(7) .
C1 C2 N2 116.6(7) .
C3 C2 H2A 105.3 .
C1 C2 H2A 105.3 .
N2 C2 H2A 105.3 .
C2 C3 N1 114.5(7) .
C2 C3 H3A 108.6 .
N1 C3 H3A 108.6 .
C2 C3 H3B 108.6 .
N1 C3 H3B 108.6 .
H3A C3 H3B 107.6 .
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 115.8(6) .
C15 C14 C13 121.5(7) .
N10 C14 C13 116.2(7) .
C15 C14 H14A 98.6 .
N10 C14 H14A 98.6 .
C13 C14 H14A 98.6 .
C14 C15 N9 119.3(7) .
C14 C15 H15A 107.5 .
N9 C15 H15A 107.5 .
C14 C15 H15B 107.5 .
N9 C15 H15B 107.5 .
H15A C15 H15B 107.0 .
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 115.7(7) .
N11 C17 C16 117.3(7) .
C18 C17 C16 112.8(7) .
N11 C17 H17A 102.7 .
C18 C17 H17A 102.7 .
C16 C17 H17A 102.7 .
C17 C18 N12 112.6(6) .
C17 C18 H18A 109.1 .
N12 C18 H18A 109.1 .
C17 C18 H18B 109.1 .
N12 C18 H18B 109.1 .
H18A C18 H18B 107.8 .
C7 C8 N5 121.7(15) .
C7 C8 C9 112.3(15) .
N5 C8 C9 108.6(14) .
C7 C8 H8A 104.1 .
N5 C8 H8A 104.1 .
C9 C8 H8A 104.1 .
C8 C9 N6 111.6(12) .
C8 C9 H9A 109.3 .
N6 C9 H9A 109.3 .
C8 C9 H9B 109.3 .
N6 C9 H9B 109.3 .
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 .
N5 C8B C9B 106(2) .
N5 C8B H8L 110.5 .
C9B C8B H8L 110.5 .
N5 C8B H8M 110.5 .
C9B C8B H8M 110.5 .
H8L C8B H8M 108.7 .
N6 C9B C8B 106(2) .
N6 C9B C7B 115.6(16) .
C8B C9B C7B 93.4(19) .
N6 C9B H9L 113.3 .
C8B C9B H9L 113.3 .
C7B C9B H9L 113.3 .
C8 N5 Sm1 118.6(8) .
C8B N5 Sm1 113.7(10) .
C8 N5 H5B 107.7 .
C8B N5 H5B 85.8 .
Sm1 N5 H5B 107.7 .
C8 N5 H5C 107.7 .
C8B N5 H5C 130.2 .
Sm1 N5 H5C 107.7 .
H5B N5 H5C 107.1 .
C8 N5 H5F 124.6 .
C8B N5 H5F 108.4 .
Sm1 N5 H5F 108.5 .
H5C N5 H5F 82.3 .
C8 N5 H5G 84.2 .
C8B N5 H5G 110.0 .
Sm1 N5 H5G 108.5 .
H5B N5 H5G 129.4 .
H5F N5 H5G 107.5 .
C9B N6 Sm1 116.4(10) .
C9 N6 Sm1 115.9(6) .
C9B N6 H6C 78.9 .
C9 N6 H6C 108.3 .
Sm1 N6 H6C 108.3 .
C9B N6 H6D 130.2 .
C9 N6 H6D 108.3 .
Sm1 N6 H6D 108.3 .
H6C N6 H6D 107.4 .
C9B N6 H6F 107.0 .
C9 N6 H6F 130.2 .
Sm1 N6 H6F 108.0 .
H6D N6 H6F 77.4 .
C9B N6 H6G 109.8 .
C9 N6 H6G 80.9 .
Sm1 N6 H6G 108.0 .
H6C N6 H6G 133.0 .
H6F N6 H6G 107.3 .
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 109.9(7) .
C12 C11 C10B 105.5(11) .
N8 C11 C10B 124.1(10) .
C12 C11 H11A 109.7 .
N8 C11 H11A 109.7 .
C12 C11 H11B 109.7 .
N8 C11 H11B 109.7 .
C10B C11 H11B 96.9 .
H11A C11 H11B 108.2 .
C12 C11 H11F 105.3 .
N8 C11 H11F 105.3 .
C10B C11 H11F 105.3 .
H11A C11 H11F 116.7 .
C10 C12 C11 110.2(10) .
C10 C12 N7 116.6(11) .
C11 C12 N7 112.8(7) .
C10 C12 H12A 105.4 .
C11 C12 H12A 105.4 .
N7 C12 H12A 105.4 .
C11 C12 H12F 109.0 .
N7 C12 H12F 109.0 .
H12A C12 H12F 115.2 .
C10 C12 H12G 98.1 .
C11 C12 H12G 109.0 .
N7 C12 H12G 109.0 .
H12F C12 H12G 107.8 .
C6B N3 Sm1 116.9(10) .
C6 N3 Sm1 111.0(7) .
C6B N3 H3C 126.0 .
C6 N3 H3C 109.4 .
Sm1 N3 H3C 109.4 .
C6B N3 H3D 81.5 .
C6 N3 H3D 109.4 .
Sm1 N3 H3D 109.4 .
H3C N3 H3D 108.0 .
C6B N3 H3G 108.0 .
C6 N3 H3G 84.8 .
Sm1 N3 H3G 107.9 .
H3D N3 H3G 131.0 .
C6B N3 H3H 108.4 .
C6 N3 H3H 133.0 .
Sm1 N3 H3H 108.0 .
H3C N3 H3H 80.5 .
H3G N3 H3H 107.2 .
C5 N4 Sm1 117.5(7) .
C5B N4 Sm1 114.8(9) .
C5 N4 H4G 107.9 .
C5B N4 H4G 130.1 .
Sm1 N4 H4G 107.9 .
C5 N4 H4H 107.9 .
C5B N4 H4H 83.4 .
Sm1 N4 H4H 107.9 .
H4G N4 H4H 107.2 .
C5 N4 H4D 108.0 .
C5B N4 H4D 130.1 .
Sm1 N4 H4D 108.1 .
H4H N4 H4D 107.0 .
C5 N4 H4E 107.7 .
C5B N4 H4E 83.2 .
Sm1 N4 H4E 107.8 .
H4G N4 H4E 107.5 .
H4D N4 H4E 107.2 .
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 107.9(13) .
N4 C5 C4 110.0(18) .
C6 C5 C4 101.7(17) .
N4 C5 H5A 112.2 .
C6 C5 H5A 112.2 .
C4 C5 H5A 112.2 .
C5 C6 N3 109.5(11) .
C5 C6 H6A 109.8 .
N3 C6 H6A 109.8 .
C5 C6 H6B 109.8 .
N3 C6 H6B 109.8 .
H6A C6 H6B 108.2 .
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 109.9(18) .
C6B C5B C4B 110(3) .
N4 C5B C4B 105(2) .
C6B C5B H5L 110.6 .
N4 C5B H5L 110.6 .
C4B C5B H5L 110.6 .
N3 C6B C5B 109.0(17) .
N3 C6B H6L 109.9 .
C5B C6B H6L 109.9 .
N3 C6B H6M 109.9 .
C5B C6B H6M 109.9 .
H6L C6B H6M 108.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 N4 2.577(5) .
Sm1 N2 2.606(5) .
Sm1 N3 2.614(5) .
Sm1 N6 2.617(5) .
Sm1 N5 2.620(6) .
Sm1 N1 2.633(6) .
Sm1 S4 2.9427(15) .
Sm1 S8 2.9744(19) .
Sm1 S6 3.201(2) .
Sm2 N11 2.576(5) .
Sm2 N9 2.597(5) .
Sm2 N12 2.599(5) .
Sm2 N7 2.600(5) .
Sm2 N10 2.609(4) .
Sm2 N8 2.661(6) .
Sm2 S5 2.9844(18) .
Sm2 S7 3.0495(17) .
Sm2 S1 3.0551(15) 8_455
As1 S2 2.1528(16) .
As1 S1 2.1610(16) .
As1 S3 2.1656(16) .
As1 S4 2.1687(15) .
As2 S5 2.1490(19) .
As2 S8 2.152(2) .
As2 S6 2.1537(19) .
As2 S7 2.1585(18) .
S1 Sm2 3.0551(15) 8_556
N1 C3 1.492(11) .
N1 H1D 0.9000 .
N1 H1E 0.9000 .
N2 C2 1.473(9) .
N2 H2B 0.9000 .
N2 H2C 0.9000 .
N7 C12 1.475(10) .
N7 H7D 0.9000 .
N7 H7E 0.9000 .
N8 C11 1.453(10) .
N8 H8B 0.9000 .
N8 H8C 0.9000 .
N9 C15 1.451(9) .
N9 H9C 0.9000 .
N9 H9D 0.9000 .
N10 C14 1.453(8) .
N10 H10D 0.9000 .
N10 H10E 0.9000 .
N11 C17 1.429(9) .
N11 H11C 0.9000 .
N11 H11D 0.9000 .
N12 C18 1.478(8) .
N12 H12B 0.9000 .
N12 H12C 0.9000 .
C1 C2 1.468(11) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.432(12) .
C2 H2A 0.9800 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C13 C14 1.492(10) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.367(11) .
C14 H14A 0.9800 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.494(10) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.435(11) .
C17 H17A 0.9800 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C7 C8 1.40(2) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N5 1.45(2) .
C8 C9 1.48(2) .
C8 H8A 0.9800 .
C9 N6 1.489(14) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C7B C9B 1.57(3) .
C7B H7L 0.9600 .
C7B H7M 0.9600 .
C7B H7N 0.9600 .
C8B N5 1.55(3) .
C8B C9B 1.51(4) .
C8B H8L 0.9700 .
C8B H8M 0.9700 .
C9B N6 1.40(2) .
C9B H9L 0.9800 .
N5 H5B 0.9000 .
N5 H5C 0.9000 .
N5 H5F 0.8999 .
N5 H5G 0.8999 .
N6 H6C 0.9000 .
N6 H6D 0.9000 .
N6 H6F 0.9000 .
N6 H6G 0.8998 .
C10 C12 1.389(16) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10B C11 1.559(15) .
C10B H10F 0.9600 .
C10B H10G 0.9600 .
C10B H10H 0.9600 .
C11 C12 1.431(11) .
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 1.47(2) .
N3 C6 1.512(16) .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N3 H3G 0.8999 .
N3 H3H 0.9000 .
N4 C5 1.399(16) .
N4 C5B 1.53(2) .
N4 H4G 0.9000 .
N4 H4H 0.9000 .
N4 H4D 0.9000 .
N4 H4E 0.9000 .
C4 C5 1.650(14) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.49(3) .
C5 H5A 0.9800 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C4B C5B 1.651(15) .
C4B H4L 0.9600 .
C4B H4M 0.9600 .
C4B H4I 0.9600 .
C5B C6B 1.48(4) .
C5B H5L 0.9800 .
C6B H6L 0.9700 .
C6B H6M 0.9700 .
