#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:43:21 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181727 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/61/7036133.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_7036133
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 Ce2 N12 S8'
_chemical_formula_sum            'C18 H60 As2 Ce2 N12 S8'
_chemical_formula_weight         1131.34
_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                 121.797(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.8180(8)
_cell_length_b                   12.0130(3)
_cell_length_c                   20.7022(5)
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.9720
_cell_measurement_theta_min      3.5190
_cell_volume                     8205.0(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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18714
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    4.229
_exptl_absorpt_correction_T_max  0.7562
_exptl_absorpt_correction_T_min  0.6094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                7398
_reflns_number_total             8831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02188j2.cif
_cod_data_source_block           Ia
_cod_depositor_comments
'Adding full bibliography for 7036133--7036141.cif.'
_cod_original_cell_volume        8205.0(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7036133
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
Ce1 Ce 0.300013(8) 0.23278(2) 0.723139(15) 0.02919(8) Uani 1 1 d . A .
Ce2 Ce 0.069722(8) 0.27153(2) 0.494142(14) 0.02758(8) Uani 1 1 d . . .
As1 As 0.434221(14) 0.23551(4) 0.86872(3) 0.02748(11) Uani 1 1 d . . .
As2 As 0.183820(15) 0.24064(5) 0.61212(3) 0.03705(13) Uani 1 1 d . . .
S1 S 0.48555(3) 0.13198(11) 0.94261(7) 0.0357(3) Uani 1 1 d . . .
S2 S 0.43238(4) 0.37988(12) 0.92823(8) 0.0456(3) Uani 1 1 d . . .
S3 S 0.43585(5) 0.28154(14) 0.76935(8) 0.0491(4) Uani 1 1 d . . .
S4 S 0.38101(3) 0.13461(11) 0.83416(7) 0.0385(3) Uani 1 1 d . . .
S5 S 0.14994(4) 0.37246(15) 0.53385(10) 0.0622(5) Uani 1 1 d . . .
S6 S 0.21972(4) 0.15243(15) 0.57690(9) 0.0548(4) Uani 1 1 d . . .
S7 S 0.14074(4) 0.13162(14) 0.61544(9) 0.0525(4) Uani 1 1 d . . .
S8 S 0.22606(4) 0.31124(17) 0.72155(9) 0.0628(5) Uani 1 1 d . . .
N1 N 0.29397(16) 0.1153(4) 0.8282(3) 0.0535(13) Uani 1 1 d . . .
H1D H 0.2676 0.1072 0.8122 0.064 Uiso 1 1 calc R . .
H1E H 0.3043 0.0469 0.8320 0.064 Uiso 1 1 calc R . .
N2 N 0.32386(13) 0.3389(4) 0.8534(2) 0.0461(11) Uani 1 1 d . . .
H2B H 0.3511 0.3441 0.8795 0.055 Uiso 1 1 calc R . .
H2C H 0.3139 0.4086 0.8422 0.055 Uiso 1 1 calc R . .
N7 N 0.02526(14) 0.0973(4) 0.4130(3) 0.0532(13) Uani 1 1 d . . .
H7D H 0.0253 0.0467 0.4450 0.064 Uiso 1 1 calc R . .
H7E H -0.0005 0.1201 0.3819 0.064 Uiso 1 1 calc R . .
N8 N 0.09934(16) 0.1448(6) 0.4258(3) 0.0682(17) Uani 1 1 d . B .
H8B H 0.0955 0.1813 0.3845 0.082 Uiso 1 1 calc R . .
H8C H 0.1262 0.1371 0.4580 0.082 Uiso 1 1 calc R . .
N9 N 0.03866(13) 0.3501(4) 0.3538(2) 0.0394(10) Uani 1 1 d . . .
H9C H 0.0483 0.3100 0.3301 0.047 Uiso 1 1 calc R . .
H9D H 0.0116 0.3416 0.3278 0.047 Uiso 1 1 calc R . .
N10 N 0.06589(12) 0.4923(3) 0.4811(2) 0.0348(9) Uani 1 1 d . . .
H10D H 0.0498 0.5175 0.4970 0.042 Uiso 1 1 calc R . .
H10E H 0.0909 0.5198 0.5128 0.042 Uiso 1 1 calc R . .
N11 N 0.08506(17) 0.3595(4) 0.6239(3) 0.0571(14) Uani 1 1 d . . .
H11C H 0.1111 0.3458 0.6598 0.069 Uiso 1 1 calc R . .
H11D H 0.0820 0.4338 0.6182 0.069 Uiso 1 1 calc R . .
N12 N 0.04200(13) 0.1583(4) 0.5681(2) 0.0430(11) Uani 1 1 d . . .
H12B H 0.0148 0.1569 0.5391 0.052 Uiso 1 1 calc R . .
H12C H 0.0507 0.0875 0.5735 0.052 Uiso 1 1 calc R . .
C1 C 0.3315(3) 0.3369(8) 0.9807(4) 0.090(3) Uani 1 1 d . . .
H1A H 0.3251 0.4148 0.9769 0.134 Uiso 1 1 calc R . .
H1B H 0.3604 0.3279 1.0058 0.134 Uiso 1 1 calc R . .
H1C H 0.3220 0.2999 1.0094 0.134 Uiso 1 1 calc R . .
C2 C 0.3118(2) 0.2882(6) 0.9038(4) 0.070(2) Uani 1 1 d . . .
H2A H 0.2828 0.3042 0.8801 0.084 Uiso 1 1 calc R . .
C3 C 0.3150(3) 0.1672(6) 0.9041(4) 0.081(2) Uani 1 1 d . . .
H3A H 0.3040 0.1365 0.9330 0.098 Uiso 1 1 calc R . .
H3B H 0.3435 0.1473 0.9303 0.098 Uiso 1 1 calc R . .
C13 C 0.0594(2) 0.6585(6) 0.4032(4) 0.0688(19) Uani 1 1 d . . .
H13A H 0.0516 0.6997 0.4332 0.103 Uiso 1 1 calc R . .
H13B H 0.0442 0.6844 0.3516 0.103 Uiso 1 1 calc R . .
H13C H 0.0879 0.6689 0.4234 0.103 Uiso 1 1 calc R . .
C14 C 0.0510(3) 0.5380(6) 0.4053(4) 0.083(3) Uani 1 1 d . . .
H14A H 0.0222 0.5434 0.3878 0.099 Uiso 1 1 calc R . .
C15 C 0.0481(3) 0.4661(6) 0.3528(4) 0.103(3) Uani 1 1 d . . .
H15A H 0.0737 0.4687 0.3550 0.123 Uiso 1 1 calc R . .
H15B H 0.0277 0.4954 0.3035 0.123 Uiso 1 1 calc R . .
C16 C 0.0688(2) 0.3605(8) 0.7258(4) 0.088(3) Uani 1 1 d . . .
H16A H 0.0679 0.4403 0.7253 0.132 Uiso 1 1 calc R . .
H16B H 0.0953 0.3359 0.7649 0.132 Uiso 1 1 calc R . .
H16C H 0.0489 0.3316 0.7355 0.132 Uiso 1 1 calc R . .
C17 C 0.0600(3) 0.3192(7) 0.6502(4) 0.073(2) Uani 1 1 d . . .
H17A H 0.0332 0.3501 0.6140 0.088 Uiso 1 1 calc R . .
C18 C 0.0537(3) 0.2011(6) 0.6431(4) 0.071(2) Uani 1 1 d . . .
H18A H 0.0327 0.1824 0.6533 0.085 Uiso 1 1 calc R . .
H18B H 0.0785 0.1644 0.6811 0.085 Uiso 1 1 calc R . .
C7 C 0.2753(3) 0.5803(8) 0.5761(6) 0.080(4) Uani 0.647(9) 1 d PU A 1
H7A H 0.2475 0.5984 0.5576 0.120 Uiso 0.647(9) 1 calc PR A 1
H7B H 0.2775 0.5531 0.5349 0.120 Uiso 0.647(9) 1 calc PR A 1
H7C H 0.2917 0.6457 0.5972 0.120 Uiso 0.647(9) 1 calc PR A 1
C8 C 0.2889(4) 0.4958(12) 0.6338(8) 0.067(3) Uani 0.647(9) 1 d PU A 1
H8A H 0.2838 0.5277 0.6717 0.081 Uiso 0.647(9) 1 calc PR A 1
C9 C 0.3318(3) 0.4813(11) 0.6737(8) 0.059(3) Uani 0.647(9) 1 d PU A 1
H9A H 0.3447 0.5534 0.6912 0.071 Uiso 0.647(9) 1 calc PR A 1
H9B H 0.3391 0.4521 0.6388 0.071 Uiso 0.647(9) 1 calc PR A 1
C7B C 0.3548(6) 0.5854(17) 0.6849(11) 0.075(6) Uani 0.353(9) 1 d PU A 2
H7L H 0.3675 0.6413 0.7237 0.113 Uiso 0.353(9) 1 calc PR A 2
H7M H 0.3378 0.6206 0.6364 0.113 Uiso 0.353(9) 1 calc PR A 2
H7N H 0.3752 0.5420 0.6838 0.113 Uiso 0.353(9) 1 calc PR A 2
C8B C 0.3012(7) 0.473(2) 0.6167(12) 0.051(4) Uani 0.353(9) 1 d PU A 2
H8L H 0.3175 0.4361 0.6003 0.061 Uiso 0.353(9) 1 calc PR A 2
H8M H 0.2885 0.5384 0.5854 0.061 Uiso 0.353(9) 1 calc PR A 2
C9B C 0.3270(6) 0.5039(18) 0.7034(10) 0.044(4) Uani 0.353(9) 1 d PU A 2
H9L H 0.3123 0.5406 0.7241 0.053 Uiso 0.353(9) 1 calc PR A 2
N5 N 0.26858(15) 0.3913(5) 0.6150(3) 0.0739(18) Uani 1 1 d . . .
H5F H 0.2679 0.3645 0.5738 0.089 Uiso 0.647(9) 1 calc PR A 1
H5G H 0.2428 0.4031 0.6017 0.089 Uiso 0.647(9) 1 calc PR A 1
H5B H 0.2549 0.3581 0.5692 0.089 Uiso 0.353(9) 1 calc PR A 2
H5C H 0.2507 0.4317 0.6204 0.089 Uiso 0.353(9) 1 calc PR A 2
N6 N 0.34769(13) 0.4047(4) 0.7404(3) 0.0474(11) Uani 1 1 d . . .
H6C H 0.3521 0.4447 0.7808 0.057 Uiso 0.647(9) 1 calc PR A 1
H6D H 0.3718 0.3780 0.7510 0.057 Uiso 0.647(9) 1 calc PR A 1
H6F H 0.3635 0.4204 0.7905 0.057 Uiso 0.353(9) 1 d PR A 2
H6G H 0.3642 0.3821 0.7244 0.057 Uiso 0.353(9) 1 d PR A 2
C10 C 0.0236(6) -0.0614(13) 0.3356(10) 0.072(6) Uani 0.392(12) 1 d PU B 1
H10A H -0.0053 -0.0564 0.3023 0.107 Uiso 0.392(12) 1 calc PR B 1
H10B H 0.0300 -0.1134 0.3756 0.107 Uiso 0.392(12) 1 calc PR B 1
H10C H 0.0354 -0.0863 0.3074 0.107 Uiso 0.392(12) 1 calc PR B 1
C10B C 0.0882(5) -0.0424(10) 0.3508(8) 0.090(5) Uani 0.608(12) 1 d PU B 2
H10F H 0.1167 -0.0560 0.3733 0.135 Uiso 0.608(12) 1 calc PR B 2
H10G H 0.0775 -0.0082 0.3019 0.135 Uiso 0.608(12) 1 calc PR B 2
H10H H 0.0745 -0.1116 0.3449 0.135 Uiso 0.608(12) 1 calc PR B 2
C11 C 0.0817(3) 0.0362(8) 0.4029(5) 0.090(3) Uani 1 1 d . . .
H11A H 0.0887 0.0042 0.3683 0.108 Uiso 0.392(12) 1 calc PR B 1
H11B H 0.0925 -0.0118 0.4471 0.108 Uiso 0.392(12) 1 calc PR B 1
H11F H 0.0911 -0.0054 0.4500 0.108 Uiso 0.608(12) 1 calc PR B 2
C12 C 0.0390(2) 0.0422(7) 0.3665(4) 0.092(3) Uani 1 1 d . B .
H12A H 0.0302 0.0914 0.3228 0.110 Uiso 0.392(12) 1 calc PR B 1
H12F H 0.0280 -0.0327 0.3544 0.110 Uiso 0.608(12) 1 calc PR B 2
H12G H 0.0282 0.0825 0.3191 0.110 Uiso 0.608(12) 1 calc PR B 2
N3 N 0.33131(16) 0.1824(4) 0.6372(3) 0.0523(12) Uani 1 1 d . . .
H3C H 0.3225 0.2320 0.5990 0.063 Uiso 0.647(9) 1 calc PR A 1
H3D H 0.3585 0.1868 0.6657 0.063 Uiso 0.647(9) 1 calc PR A 1
H3G H 0.3133 0.2067 0.5897 0.063 Uiso 0.353(9) 1 d PR A 2
H3H H 0.3543 0.2220 0.6542 0.063 Uiso 0.353(9) 1 d PR A 2
N4 N 0.30201(14) 0.0185(4) 0.6954(3) 0.0467(11) Uani 1 1 d . . .
H4G H 0.3119 -0.0185 0.7395 0.056 Uiso 0.647(9) 1 calc PR A 1
H4H H 0.2763 -0.0045 0.6642 0.056 Uiso 0.647(9) 1 calc PR A 1
H4D H 0.3102 -0.0203 0.7385 0.056 Uiso 0.353(9) 1 d PR A 2
H4E H 0.2761 -0.0010 0.6617 0.056 Uiso 0.353(9) 1 d PR A 2
C4 C 0.3104(7) -0.1319(12) 0.6168(9) 0.084(5) Uani 0.647(9) 1 d PDU A 1
H4A H 0.3080 -0.1876 0.6475 0.126 Uiso 0.647(9) 1 calc PR A 1
H4B H 0.3303 -0.1549 0.6054 0.126 Uiso 0.647(9) 1 calc PR A 1
H4C H 0.2847 -0.1226 0.5704 0.126 Uiso 0.647(9) 1 calc PR A 1
C5 C 0.3244(4) -0.0135(10) 0.6632(7) 0.058(3) Uani 0.647(9) 1 d PDU A 1
H5A H 0.3532 -0.0171 0.7030 0.070 Uiso 0.647(9) 1 calc PR A 1
C6 C 0.3188(4) 0.0650(12) 0.6042(7) 0.065(3) Uani 0.647(9) 1 d PU A 1
H6A H 0.2906 0.0652 0.5632 0.078 Uiso 0.647(9) 1 calc PR A 1
H6B H 0.3350 0.0416 0.5836 0.078 Uiso 0.647(9) 1 calc PR A 1
C4B C 0.3198(10) -0.1320(19) 0.6437(14) 0.059(6) Uani 0.353(9) 1 d PDU A 2
H4L H 0.3203 -0.1552 0.6885 0.088 Uiso 0.353(9) 1 calc PR A 2
H4M H 0.3465 -0.1386 0.6519 0.088 Uiso 0.353(9) 1 calc PR A 2
H4I H 0.3014 -0.1784 0.6017 0.088 Uiso 0.353(9) 1 calc PR A 2
C5B C 0.3048(7) -0.0018(16) 0.6245(11) 0.050(4) Uani 0.353(9) 1 d PDU A 2
H5L H 0.2796 0.0102 0.5756 0.060 Uiso 0.353(9) 1 calc PR A 2
C6B C 0.3408(6) 0.0658(19) 0.6367(12) 0.052(4) Uani 0.353(9) 1 d PU A 2
H6L H 0.3650 0.0457 0.6846 0.062 Uiso 0.353(9) 1 calc PR A 2
H6M H 0.3457 0.0514 0.5961 0.062 Uiso 0.353(9) 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'
Ce Ce -0.2486 2.6331 '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 Ce1 N2 130.51(14) .
N4 Ce1 N6 133.15(14) .
N2 Ce1 N6 69.42(14) .
N4 Ce1 N5 124.01(17) .
N2 Ce1 N5 105.44(18) .
N6 Ce1 N5 62.76(14) .
N4 Ce1 N3 64.16(14) .
N2 Ce1 N3 137.41(14) .
N6 Ce1 N3 74.95(15) .
N5 Ce1 N3 76.97(18) .
N4 Ce1 N1 72.08(14) .
N2 Ce1 N1 64.38(15) .
N6 Ce1 N1 130.11(15) .
N5 Ce1 N1 147.61(17) .
N3 Ce1 N1 132.31(15) .
N4 Ce1 S4 69.16(11) .
N2 Ce1 S4 75.37(10) .
N6 Ce1 S4 80.12(10) .
N5 Ce1 S4 138.62(12) .
N3 Ce1 S4 76.24(11) .
N1 Ce1 S4 71.20(11) .
N4 Ce1 S8 116.08(11) .
N2 Ce1 S8 71.46(10) .
N6 Ce1 S8 110.48(11) .
N5 Ce1 S8 75.95(14) .
N3 Ce1 S8 145.30(11) .
N1 Ce1 S8 71.66(11) .
S4 Ce1 S8 138.04(4) .
N4 Ce1 S6 67.64(11) .
N2 Ce1 S6 139.49(10) .
N6 Ce1 S6 129.24(10) .
N5 Ce1 S6 68.35(12) .
N3 Ce1 S6 81.86(11) .
N1 Ce1 S6 98.76(12) .
S4 Ce1 S6 136.63(4) .
S8 Ce1 S6 68.21(4) .
N11 Ce2 N10 71.10(13) .
N11 Ce2 N12 64.10(14) .
N10 Ce2 N12 123.35(12) .
N11 Ce2 N9 134.13(15) .
N10 Ce2 N9 64.35(12) .
N12 Ce2 N9 136.09(13) .
N11 Ce2 N7 132.62(15) .
N10 Ce2 N7 137.23(14) .
N12 Ce2 N7 68.80(14) .
N9 Ce2 N7 79.64(15) .
N11 Ce2 N8 145.41(17) .
N10 Ce2 N8 121.51(16) .
N12 Ce2 N8 115.08(18) .
N9 Ce2 N8 72.71(15) .
N7 Ce2 N8 62.77(17) .
N11 Ce2 S5 85.14(12) .
N10 Ce2 S5 67.83(9) .
N12 Ce2 S5 135.96(10) .
N9 Ce2 S5 87.93(10) .
N7 Ce2 S5 135.80(11) .
N8 Ce2 S5 73.03(14) .
N11 Ce2 S7 76.33(12) .
N10 Ce2 S7 127.32(9) .
N12 Ce2 S7 73.19(10) .
N9 Ce2 S7 141.36(10) .
N7 Ce2 S7 95.14(11) .
N8 Ce2 S7 71.01(12) .
S5 Ce2 S7 69.22(4) .
N11 Ce2 S1 80.30(12) 8_455
N10 Ce2 S1 66.27(9) 8_455
N12 Ce2 S1 73.44(10) 8_455
N9 Ce2 S1 72.60(9) 8_455
N7 Ce2 S1 82.02(11) 8_455
N8 Ce2 S1 134.00(12) 8_455
S5 Ce2 S1 134.09(4) 8_455
S7 Ce2 S1 145.13(4) 8_455
S2 As1 S1 110.86(6) .
S2 As1 S3 111.42(6) .
S1 As1 S3 110.07(6) .
S2 As1 S4 109.08(6) .
S1 As1 S4 106.00(5) .
S3 As1 S4 109.24(6) .
S5 As2 S8 109.13(8) .
S5 As2 S7 107.17(6) .
S8 As2 S7 112.34(7) .
S5 As2 S6 110.75(7) .
S8 As2 S6 106.23(6) .
S7 As2 S6 111.24(7) .
As1 S1 Ce2 116.36(5) 8_556
As1 S4 Ce1 117.82(5) .
As2 S5 Ce2 92.46(5) .
As2 S6 Ce1 90.74(5) .
As2 S7 Ce2 91.07(5) .
As2 S8 Ce1 94.68(5) .
C3 N1 Ce1 113.7(4) .
C3 N1 H1D 108.8 .
Ce1 N1 H1D 108.8 .
C3 N1 H1E 108.8 .
Ce1 N1 H1E 108.8 .
H1D N1 H1E 107.7 .
C2 N2 Ce1 116.5(4) .
C2 N2 H2B 108.2 .
Ce1 N2 H2B 108.2 .
C2 N2 H2C 108.2 .
Ce1 N2 H2C 108.2 .
H2B N2 H2C 107.3 .
C12 N7 Ce2 115.2(4) .
C12 N7 H7D 108.5 .
Ce2 N7 H7D 108.5 .
C12 N7 H7E 108.5 .
Ce2 N7 H7E 108.5 .
H7D N7 H7E 107.5 .
C11 N8 Ce2 115.1(4) .
C11 N8 H8B 108.5 .
Ce2 N8 H8B 108.5 .
C11 N8 H8C 108.5 .
Ce2 N8 H8C 108.5 .
H8B N8 H8C 107.5 .
C15 N9 Ce2 112.7(3) .
C15 N9 H9C 109.1 .
Ce2 N9 H9C 109.1 .
C15 N9 H9D 109.1 .
Ce2 N9 H9D 109.1 .
H9C N9 H9D 107.8 .
C14 N10 Ce2 116.9(3) .
C14 N10 H10D 108.1 .
Ce2 N10 H10D 108.1 .
C14 N10 H10E 108.1 .
Ce2 N10 H10E 108.1 .
H10D N10 H10E 107.3 .
C17 N11 Ce2 114.8(4) .
C17 N11 H11C 108.6 .
Ce2 N11 H11C 108.6 .
C17 N11 H11D 108.6 .
Ce2 N11 H11D 108.6 .
H11C N11 H11D 107.6 .
C18 N12 Ce2 115.9(3) .
C18 N12 H12B 108.3 .
Ce2 N12 H12B 108.3 .
C18 N12 H12C 108.3 .
Ce2 N12 H12C 108.3 .
H12B N12 H12C 107.4 .
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 113.4(6) .
C3 C2 N2 110.8(6) .
C1 C2 N2 114.8(6) .
C3 C2 H2A 105.7 .
C1 C2 H2A 105.7 .
N2 C2 H2A 105.7 .
C2 C3 N1 114.8(6) .
C2 C3 H3A 108.6 .
N1 C3 H3A 108.6 .
C2 C3 H3B 108.6 .
N1 C3 H3B 108.6 .
H3A C3 H3B 107.5 .
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 116.3(6) .
C15 C14 C13 121.8(6) .
N10 C14 C13 115.3(6) .
C15 C14 H14A 98.6 .
N10 C14 H14A 98.6 .
C13 C14 H14A 98.6 .
C14 C15 N9 121.4(6) .
C14 C15 H15A 107.0 .
N9 C15 H15A 107.0 .
C14 C15 H15B 107.0 .
N9 C15 H15B 107.0 .
H15A C15 H15B 106.7 .
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(5) .
N11 C17 C16 117.4(6) .
C18 C17 C16 111.6(6) .
N11 C17 H17A 103.9 .
C18 C17 H17A 103.9 .
C16 C17 H17A 103.9 .
C17 C18 N12 113.5(5) .
C17 C18 H18A 108.9 .
N12 C18 H18A 108.9 .
C17 C18 H18B 108.9 .
N12 C18 H18B 108.9 .
H18A C18 H18B 107.7 .
N5 C8 C9 111.0(12) .
N5 C8 C7 119.1(11) .
C9 C8 C7 111.8(11) .
N5 C8 H8A 104.4 .
C9 C8 H8A 104.4 .
C7 C8 H8A 104.4 .
C8 C9 N6 113.4(10) .
C8 C9 H9A 108.9 .
N6 C9 H9A 108.9 .
C8 C9 H9B 108.9 .
N6 C9 H9B 108.9 .
H9A C9 H9B 107.7 .
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 101.1(14) .
C9B C8B H8L 111.6 .
N5 C8B H8L 111.6 .
C9B C8B H8M 111.6 .
N5 C8B H8M 111.6 .
H8L C8B H8M 109.4 .
N6 C9B C8B 105.0(17) .
N6 C9B C7B 111.8(15) .
C8B C9B C7B 88.6(14) .
N6 C9B H9L 116.0 .
C8B C9B H9L 116.0 .
C7B C9B H9L 116.0 .
C8 N5 Ce1 117.0(6) .
C8B N5 Ce1 114.4(9) .
C8 N5 H5F 108.1 .
C8B N5 H5F 82.3 .
Ce1 N5 H5F 108.1 .
C8 N5 H5G 108.1 .
C8B N5 H5G 130.9 .
Ce1 N5 H5G 108.1 .
H5F N5 H5G 107.3 .
C8 N5 H5B 127.9 .
C8B N5 H5B 108.7 .
Ce1 N5 H5B 108.7 .
H5G N5 H5B 78.6 .
C8 N5 H5C 80.9 .
C8B N5 H5C 108.7 .
Ce1 N5 H5C 108.7 .
H5F N5 H5C 132.2 .
H5B N5 H5C 107.6 .
C9B N6 Ce1 115.0(9) .
C9 N6 Ce1 115.7(5) .
C9B N6 H6C 80.2 .
C9 N6 H6C 108.4 .
Ce1 N6 H6C 108.4 .
C9B N6 H6D 130.8 .
C9 N6 H6D 108.4 .
Ce1 N6 H6D 108.4 .
H6C N6 H6D 107.4 .
C9B N6 H6F 107.1 .
C9 N6 H6F 129.2 .
Ce1 N6 H6F 108.5 .
H6D N6 H6F 78.8 .
C9B N6 H6G 111.5 .
C9 N6 H6G 82.8 .
Ce1 N6 H6G 107.1 .
H6C N6 H6G 132.6 .
H6F N6 H6G 107.4 .
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 110.6(7) .
C12 C11 C10B 103.6(9) .
N8 C11 C10B 124.1(8) .
C12 C11 H11A 109.5 .
N8 C11 H11A 109.5 .
C12 C11 H11B 109.5 .
N8 C11 H11B 109.5 .
C10B C11 H11B 98.4 .
H11A C11 H11B 108.1 .
C12 C11 H11F 105.8 .
N8 C11 H11F 105.8 .
C10B C11 H11F 105.8 .
H11A C11 H11F 115.6 .
C10 C12 C11 107.5(10) .
C10 C12 N7 119.2(11) .
C11 C12 N7 113.5(6) .
C10 C12 H12A 105.1 .
C11 C12 H12A 105.1 .
N7 C12 H12A 105.1 .
C11 C12 H12F 108.9 .
N7 C12 H12F 108.9 .
H12A C12 H12F 115.4 .
C10 C12 H12G 97.4 .
C11 C12 H12G 108.9 .
N7 C12 H12G 108.9 .
H12F C12 H12G 107.7 .
C6B N3 Ce1 115.2(9) .
C6 N3 Ce1 110.6(5) .
C6B N3 H3C 127.8 .
C6 N3 H3C 109.5 .
Ce1 N3 H3C 109.5 .
C6B N3 H3D 81.1 .
C6 N3 H3D 109.5 .
Ce1 N3 H3D 109.5 .
H3C N3 H3D 108.1 .
C6B N3 H3G 111.0 .
C6 N3 H3G 86.0 .
Ce1 N3 H3G 106.6 .
H3D N3 H3G 131.6 .
C6B N3 H3H 107.9 .
C6 N3 H3H 132.6 .
Ce1 N3 H3H 108.6 .
H3C N3 H3H 80.6 .
H3G N3 H3H 107.2 .
C5 N4 Ce1 117.9(5) .
C5B N4 Ce1 112.6(8) .
C5 N4 H4G 107.8 .
C5B N4 H4G 132.7 .
Ce1 N4 H4G 107.8 .
C5 N4 H4H 107.8 .
C5B N4 H4H 82.9 .
Ce1 N4 H4H 107.8 .
H4G N4 H4H 107.2 .
C5 N4 H4D 110.1 .
C5B N4 H4D 133.7 .
Ce1 N4 H4D 108.8 .
H4H N4 H4D 103.4 .
C5 N4 H4E 106.4 .
C5B N4 H4E 80.5 .
Ce1 N4 H4E 105.8 .
H4G N4 H4E 111.1 .
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 111.3(11) .
N4 C5 C4 114.9(13) .
C6 C5 C4 102.2(13) .
N4 C5 H5A 109.4 .
C6 C5 H5A 109.4 .
C4 C5 H5A 109.4 .
C5 C6 N3 110.4(9) .
C5 C6 H6A 109.6 .
N3 C6 H6A 109.6 .
C5 C6 H6B 109.6 .
N3 C6 H6B 109.6 .
H6A C6 H6B 108.1 .
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 106.1(14) .
C6B C5B C4B 107(2) .
N4 C5B C4B 96.6(17) .
C6B C5B H5L 115.1 .
N4 C5B H5L 115.1 .
C4B C5B H5L 115.1 .
N3 C6B C5B 107.6(16) .
N3 C6B H6L 110.2 .
C5B C6B H6L 110.2 .
N3 C6B H6M 110.2 .
C5B C6B H6M 110.2 .
H6L C6B H6M 108.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 N4 2.647(5) .
Ce1 N2 2.669(4) .
Ce1 N6 2.669(4) .
Ce1 N5 2.692(5) .
Ce1 N3 2.700(4) .
Ce1 N1 2.705(4) .
Ce1 S4 2.9907(12) .
Ce1 S8 3.0051(15) .
Ce1 S6 3.1413(14) .
Ce2 N11 2.646(4) .
Ce2 N10 2.662(4) .
Ce2 N12 2.663(4) .
Ce2 N9 2.663(4) .
Ce2 N7 2.670(5) .
Ce2 N8 2.712(5) .
Ce2 S5 3.0241(14) .
Ce2 S7 3.0716(14) .
Ce2 S1 3.0798(12) 8_455
As1 S2 2.1502(14) .
As1 S1 2.1551(13) .
As1 S3 2.1633(13) .
As1 S4 2.1655(13) .
As2 S5 2.1488(16) .
As2 S8 2.1506(16) .
As2 S7 2.1535(15) .
As2 S6 2.1604(15) .
S1 Ce2 3.0798(12) 8_556
N1 C3 1.474(8) .
N1 H1D 0.9000 .
N1 H1E 0.9000 .
N2 C2 1.482(7) .
N2 H2B 0.9000 .
N2 H2C 0.9000 .
N7 C12 1.478(8) .
N7 H7D 0.9000 .
N7 H7E 0.9000 .
N8 C11 1.433(10) .
N8 H8B 0.9000 .
N8 H8C 0.9000 .
N9 C15 1.444(8) .
N9 H9C 0.9000 .
N9 H9D 0.9000 .
N10 C14 1.463(7) .
N10 H10D 0.9000 .
N10 H10E 0.9000 .
N11 C17 1.426(8) .
N11 H11C 0.9000 .
N11 H11D 0.9000 .
N12 C18 1.461(7) .
N12 H12B 0.9000 .
N12 H12C 0.9000 .
C1 C2 1.476(9) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.458(10) .
C2 H2A 0.9800 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C13 C14 1.489(9) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.346(9) .
C14 H14A 0.9800 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.498(8) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.435(9) .
C17 H17A 0.9800 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C7 C8 1.439(15) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N5 1.423(14) .
C8 C9 1.428(17) .
C8 H8A 0.9800 .
C9 N6 1.495(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C7B C9B 1.64(3) .
C7B H7L 0.9600 .
C7B H7M 0.9600 .
C7B H7N 0.9600 .
C8B C9B 1.57(3) .
C8B N5 1.59(2) .
C8B H8L 0.9700 .
C8B H8M 0.9700 .
C9B N6 1.42(2) .
C9B H9L 0.9800 .
N5 H5F 0.9000 .
N5 H5G 0.9000 .
N5 H5B 0.9000 .
N5 H5C 0.9000 .
N6 H6C 0.9000 .
N6 H6D 0.9000 .
N6 H6F 0.9044 .
N6 H6G 0.9025 .
C10 C12 1.383(16) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10B C11 1.551(12) .
C10B H10F 0.9600 .
C10B H10G 0.9600 .
C10B H10H 0.9600 .
C11 C12 1.417(10) .
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 1.45(2) .
N3 C6 1.531(14) .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N3 H3G 0.9038 .
N3 H3H 0.9017 .
N4 C5 1.398(12) .
N4 C5B 1.547(19) .
N4 H4G 0.9000 .
N4 H4H 0.9000 .
N4 H4D 0.9041 .
N4 H4E 0.9022 .
C4 C5 1.641(12) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.465(19) .
C5 H5A 0.9800 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C4B C5B 1.643(13) .
C4B H4L 0.9600 .
C4B H4M 0.9600 .
C4B H4I 0.9600 .
C5B C6B 1.52(3) .
C5B H5L 0.9800 .
C6B H6L 0.9700 .
C6B H6M 0.9700 .
