#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:43:21 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181727 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/61/7036134.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_7036134
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 Pr2 S8'
_chemical_formula_sum            'C18 H60 As2 N12 Pr2 S8'
_chemical_formula_weight         1132.92
_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                 121.7490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.7385(4)
_cell_length_b                   11.99890(10)
_cell_length_c                   20.6700(2)
_cell_measurement_reflns_used    26782
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.8040
_cell_measurement_theta_min      3.5090
_cell_volume                     8170.12(16)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59197
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    4.404
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.5983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8980
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0285
_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)+(0.0750P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                7716
_reflns_number_total             8980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02188j2.cif
_cod_data_source_block           Ib
_cod_depositor_comments
'Adding full bibliography for 7036133--7036141.cif.'
_cod_original_cell_volume        8170.11(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7036134
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
Pr1 Pr 0.300013(6) 0.233537(16) 0.723472(12) 0.02935(8) Uani 1 1 d . A .
Pr2 Pr 0.069685(6) 0.272423(16) 0.494025(11) 0.02777(8) Uani 1 1 d . . .
As1 As 0.434167(10) 0.23598(3) 0.86870(2) 0.02738(10) Uani 1 1 d . . .
As2 As 0.183625(11) 0.24106(3) 0.61224(2) 0.03665(11) Uani 1 1 d . . .
S1 S 0.48550(2) 0.13184(8) 0.94237(5) 0.0347(2) Uani 1 1 d . . .
S2 S 0.43242(3) 0.38030(8) 0.92846(6) 0.0451(2) Uani 1 1 d . . .
S3 S 0.43581(3) 0.28211(10) 0.76902(6) 0.0484(3) Uani 1 1 d . . .
S4 S 0.38076(3) 0.13532(7) 0.83398(6) 0.0376(2) Uani 1 1 d . . .
S5 S 0.14976(3) 0.37372(10) 0.53478(8) 0.0614(4) Uani 1 1 d . . .
S6 S 0.21959(3) 0.15413(10) 0.57669(7) 0.0543(3) Uani 1 1 d . . .
S7 S 0.14037(3) 0.13186(9) 0.61516(7) 0.0507(3) Uani 1 1 d . . .
S8 S 0.22621(3) 0.31076(12) 0.72208(7) 0.0613(3) Uani 1 1 d . . .
N1 N 0.29391(12) 0.1176(3) 0.8275(2) 0.0530(9) Uani 1 1 d . . .
H1D H 0.2674 0.1097 0.8112 0.064 Uiso 1 1 calc R . .
H1E H 0.3041 0.0490 0.8310 0.064 Uiso 1 1 calc R . .
N2 N 0.32371(10) 0.3388(3) 0.85307(19) 0.0459(8) Uani 1 1 d . . .
H2B H 0.3510 0.3434 0.8793 0.055 Uiso 1 1 calc R . .
H2C H 0.3140 0.4088 0.8419 0.055 Uiso 1 1 calc R . .
N7 N 0.02557(11) 0.0994(3) 0.4131(2) 0.0543(9) Uani 1 1 d . . .
H7D H 0.0253 0.0488 0.4450 0.065 Uiso 1 1 calc R . .
H7E H -0.0002 0.1224 0.3816 0.065 Uiso 1 1 calc R . .
N8 N 0.09993(12) 0.1474(4) 0.4266(2) 0.0652(11) Uani 1 1 d . B .
H8B H 0.0962 0.1841 0.3854 0.078 Uiso 1 1 calc R . .
H8C H 0.1269 0.1397 0.4591 0.078 Uiso 1 1 calc R . .
N9 N 0.03842(10) 0.3491(3) 0.35390(17) 0.0403(7) Uani 1 1 d . . .
H9C H 0.0476 0.3076 0.3297 0.048 Uiso 1 1 calc R . .
H9D H 0.0112 0.3422 0.3285 0.048 Uiso 1 1 calc R . .
N10 N 0.06540(8) 0.4924(3) 0.48056(16) 0.0348(7) Uani 1 1 d . . .
H10D H 0.0491 0.5175 0.4963 0.042 Uiso 1 1 calc R . .
H10E H 0.0903 0.5205 0.5123 0.042 Uiso 1 1 calc R . .
N11 N 0.08509(12) 0.3605(3) 0.6231(2) 0.0536(9) Uani 1 1 d . . .
H11C H 0.1112 0.3470 0.6588 0.064 Uiso 1 1 calc R . .
H11D H 0.0820 0.4348 0.6171 0.064 Uiso 1 1 calc R . .
N12 N 0.04230(10) 0.1587(3) 0.56809(19) 0.0423(8) Uani 1 1 d . . .
H12B H 0.0150 0.1566 0.5389 0.051 Uiso 1 1 calc R . .
H12C H 0.0513 0.0881 0.5737 0.051 Uiso 1 1 calc R . .
C1 C 0.3315(2) 0.3376(5) 0.9806(3) 0.0858(18) Uani 1 1 d . . .
H1A H 0.3241 0.4147 0.9770 0.129 Uiso 1 1 calc R . .
H1B H 0.3604 0.3315 1.0042 0.129 Uiso 1 1 calc R . .
H1C H 0.3232 0.2985 1.0107 0.129 Uiso 1 1 calc R . .
C2 C 0.31139(18) 0.2887(5) 0.9041(3) 0.0694(15) Uani 1 1 d . . .
H2A H 0.2824 0.3051 0.8805 0.083 Uiso 1 1 calc R . .
C3 C 0.3147(2) 0.1675(4) 0.9039(3) 0.0762(17) Uani 1 1 d . . .
H3A H 0.3034 0.1358 0.9321 0.091 Uiso 1 1 calc R . .
H3B H 0.3432 0.1474 0.9303 0.091 Uiso 1 1 calc R . .
C13 C 0.05983(18) 0.6573(4) 0.4035(3) 0.0703(14) Uani 1 1 d . . .
H13A H 0.0577 0.6967 0.4417 0.105 Uiso 1 1 calc R . .
H13B H 0.0408 0.6877 0.3543 0.105 Uiso 1 1 calc R . .
H13C H 0.0869 0.6650 0.4133 0.105 Uiso 1 1 calc R . .
C14 C 0.0507(2) 0.5365(4) 0.4053(3) 0.0838(19) Uani 1 1 d . . .
H14A H 0.0217 0.5420 0.3870 0.101 Uiso 1 1 calc R . .
C15 C 0.0486(2) 0.4637(5) 0.3527(3) 0.097(2) Uani 1 1 d . . .
H15A H 0.0748 0.4649 0.3570 0.116 Uiso 1 1 calc R . .
H15B H 0.0290 0.4931 0.3028 0.116 Uiso 1 1 calc R . .
C16 C 0.0693(2) 0.3625(6) 0.7255(3) 0.0845(18) Uani 1 1 d . . .
H16A H 0.0788 0.4381 0.7327 0.127 Uiso 1 1 calc R . .
H16B H 0.0899 0.3166 0.7652 0.127 Uiso 1 1 calc R . .
H16C H 0.0450 0.3592 0.7270 0.127 Uiso 1 1 calc R . .
C17 C 0.06060(19) 0.3214(5) 0.6501(3) 0.0709(16) Uani 1 1 d . . .
H17A H 0.0338 0.3529 0.6141 0.085 Uiso 1 1 calc R . .
C18 C 0.05349(19) 0.2005(5) 0.6418(3) 0.0696(15) Uani 1 1 d . . .
H18A H 0.0780 0.1628 0.6801 0.083 Uiso 1 1 calc R . .
H18B H 0.0321 0.1826 0.6512 0.083 Uiso 1 1 calc R . .
C7 C 0.2751(3) 0.5808(6) 0.5761(5) 0.073(3) Uani 0.625(7) 1 d PU A 1
H7A H 0.2463 0.5919 0.5510 0.110 Uiso 0.625(7) 1 calc PR A 1
H7B H 0.2817 0.5554 0.5399 0.110 Uiso 0.625(7) 1 calc PR A 1
H7C H 0.2888 0.6499 0.5980 0.110 Uiso 0.625(7) 1 calc PR A 1
C8 C 0.2879(3) 0.4977(8) 0.6360(7) 0.068(3) Uani 0.625(7) 1 d PU A 1
H8A H 0.2837 0.5306 0.6747 0.082 Uiso 0.625(7) 1 calc PR A 1
C9 C 0.3324(3) 0.4791(7) 0.6729(6) 0.057(2) Uani 0.625(7) 1 d PU A 1
H9A H 0.3464 0.5501 0.6886 0.068 Uiso 0.625(7) 1 calc PR A 1
H9B H 0.3379 0.4454 0.6366 0.068 Uiso 0.625(7) 1 calc PR A 1
C7B C 0.3549(4) 0.5864(11) 0.6858(9) 0.075(4) Uani 0.375(7) 1 d PU A 2
H7L H 0.3675 0.6419 0.7250 0.113 Uiso 0.375(7) 1 calc PR A 2
H7M H 0.3375 0.6221 0.6376 0.113 Uiso 0.375(7) 1 calc PR A 2
H7N H 0.3755 0.5447 0.6838 0.113 Uiso 0.375(7) 1 calc PR A 2
C8B C 0.2997(5) 0.4745(11) 0.6194(8) 0.044(3) Uani 0.375(7) 1 d PU A 2
H8L H 0.2862 0.5407 0.5899 0.053 Uiso 0.375(7) 1 calc PR A 2
H8M H 0.3144 0.4399 0.5986 0.053 Uiso 0.375(7) 1 calc PR A 2
C9B C 0.3290(4) 0.5050(11) 0.7038(8) 0.045(3) Uani 0.375(7) 1 d PU A 2
H9L H 0.3155 0.5430 0.7265 0.054 Uiso 0.375(7) 1 calc PR A 2
N5 N 0.26859(12) 0.3927(3) 0.6175(3) 0.0748(13) Uani 1 1 d . . .
H5F H 0.2682 0.3670 0.5762 0.090 Uiso 0.625(7) 1 calc PR A 1
H5G H 0.2426 0.4032 0.6040 0.090 Uiso 0.625(7) 1 calc PR A 1
H5B H 0.2550 0.3601 0.5714 0.090 Uiso 0.375(7) 1 calc PR A 2
H5C H 0.2505 0.4317 0.6230 0.090 Uiso 0.375(7) 1 calc PR A 2
N6 N 0.34776(10) 0.4045(3) 0.7409(2) 0.0484(8) Uani 1 1 d . . .
H6C H 0.3515 0.4459 0.7804 0.058 Uiso 0.625(7) 1 calc PR A 1
H6D H 0.3722 0.3777 0.7530 0.058 Uiso 0.625(7) 1 calc PR A 1
H6F H 0.3636 0.4201 0.7910 0.058 Uiso 0.375(7) 1 d PR A 2
H6G H 0.3643 0.3819 0.7250 0.058 Uiso 0.375(7) 1 d PR A 2
C10 C 0.0228(4) -0.0586(10) 0.3355(7) 0.074(4) Uani 0.441(9) 1 d PU B 1
H10A H -0.0063 -0.0523 0.3073 0.111 Uiso 0.441(9) 1 calc PR B 1
H10B H 0.0312 -0.1127 0.3753 0.111 Uiso 0.441(9) 1 calc PR B 1
H10C H 0.0316 -0.0818 0.3020 0.111 Uiso 0.441(9) 1 calc PR B 1
C10B C 0.0889(3) -0.0425(7) 0.3528(6) 0.074(3) Uani 0.559(9) 1 d PU B 2
H10F H 0.1174 -0.0578 0.3767 0.111 Uiso 0.559(9) 1 calc PR B 2
H10G H 0.0791 -0.0086 0.3041 0.111 Uiso 0.559(9) 1 calc PR B 2
H10H H 0.0745 -0.1109 0.3462 0.111 Uiso 0.559(9) 1 calc PR B 2
C11 C 0.0819(2) 0.0374(6) 0.4033(4) 0.0892(19) Uani 1 1 d . . .
H11A H 0.0892 0.0050 0.3690 0.107 Uiso 0.441(9) 1 calc PR B 1
H11B H 0.0925 -0.0105 0.4475 0.107 Uiso 0.441(9) 1 calc PR B 1
H11F H 0.0910 -0.0034 0.4506 0.107 Uiso 0.559(9) 1 calc PR B 2
C12 C 0.03989(17) 0.0438(5) 0.3670(3) 0.0790(17) Uani 1 1 d . B .
H12A H 0.0314 0.0933 0.3235 0.095 Uiso 0.441(9) 1 calc PR B 1
H12F H 0.0288 -0.0310 0.3546 0.095 Uiso 0.559(9) 1 calc PR B 2
H12G H 0.0294 0.0843 0.3196 0.095 Uiso 0.559(9) 1 calc PR B 2
N3 N 0.33037(12) 0.1851(3) 0.6369(2) 0.0525(9) Uani 1 1 d . . .
H3C H 0.3215 0.2355 0.5992 0.063 Uiso 0.625(7) 1 calc PR A 1
H3D H 0.3576 0.1894 0.6652 0.063 Uiso 0.625(7) 1 calc PR A 1
H3G H 0.3123 0.2094 0.5894 0.063 Uiso 0.375(7) 1 d PR A 2
H3H H 0.3533 0.2246 0.6540 0.063 Uiso 0.375(7) 1 d PR A 2
N4 N 0.30135(10) 0.0205(3) 0.6946(2) 0.0458(8) Uani 1 1 d . . .
H4G H 0.3107 -0.0172 0.7384 0.055 Uiso 0.625(7) 1 calc PR A 1
H4H H 0.2756 -0.0016 0.6627 0.055 Uiso 0.625(7) 1 calc PR A 1
H4D H 0.3096 -0.0183 0.7378 0.055 Uiso 0.375(7) 1 d PR A 2
H4E H 0.2754 0.0010 0.6610 0.055 Uiso 0.375(7) 1 d PR A 2
C4 C 0.3085(6) -0.1286(10) 0.6162(10) 0.080(5) Uani 0.625(7) 1 d PDU A 1
H4A H 0.3061 -0.1840 0.6472 0.120 Uiso 0.625(7) 1 calc PR A 1
H4B H 0.3275 -0.1532 0.6030 0.120 Uiso 0.625(7) 1 calc PR A 1
H4C H 0.2824 -0.1171 0.5707 0.120 Uiso 0.625(7) 1 calc PR A 1
C5 C 0.3242(3) -0.0124(8) 0.6633(6) 0.061(2) Uani 0.625(7) 1 d PDU A 1
H5A H 0.3530 -0.0176 0.7030 0.073 Uiso 0.625(7) 1 calc PR A 1
C6 C 0.3180(3) 0.0693(8) 0.6029(6) 0.061(2) Uani 0.625(7) 1 d PU A 1
H6A H 0.2896 0.0695 0.5622 0.073 Uiso 0.625(7) 1 calc PR A 1
H6B H 0.3341 0.0472 0.5817 0.073 Uiso 0.625(7) 1 calc PR A 1
C4B C 0.3196(8) -0.1294(15) 0.6405(15) 0.066(6) Uani 0.375(7) 1 d PDU A 2
H4L H 0.3205 -0.1551 0.6853 0.099 Uiso 0.375(7) 1 calc PR A 2
H4M H 0.3460 -0.1369 0.6474 0.099 Uiso 0.375(7) 1 calc PR A 2
H4I H 0.3004 -0.1731 0.5975 0.099 Uiso 0.375(7) 1 calc PR A 2
C5B C 0.3060(5) 0.0009(12) 0.6256(9) 0.048(3) Uani 0.375(7) 1 d PDU A 2
H5L H 0.2807 0.0135 0.5767 0.057 Uiso 0.375(7) 1 calc PR A 2
C6B C 0.3411(5) 0.0698(12) 0.6355(10) 0.053(3) Uani 0.375(7) 1 d PU A 2
H6L H 0.3659 0.0505 0.6827 0.064 Uiso 0.375(7) 1 calc PR A 2
H6M H 0.3451 0.0571 0.5936 0.064 Uiso 0.375(7) 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'
Pr Pr -0.2180 2.8214 '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 Pr1 N2 130.85(11) .
N4 Pr1 N6 133.27(11) .
N2 Pr1 N6 69.46(11) .
N4 Pr1 N5 124.33(14) .
N2 Pr1 N5 104.75(14) .
N6 Pr1 N5 62.80(11) .
N4 Pr1 N3 64.46(11) .
N2 Pr1 N3 137.74(11) .
N6 Pr1 N3 74.82(11) .
N5 Pr1 N3 77.12(14) .
N4 Pr1 N1 72.40(11) .
N2 Pr1 N1 64.22(11) .
N6 Pr1 N1 129.99(12) .
N5 Pr1 N1 146.85(13) .
N3 Pr1 N1 133.00(12) .
N4 Pr1 S4 69.60(8) .
N2 Pr1 S4 75.40(8) .
N6 Pr1 S4 80.00(8) .
N5 Pr1 S4 138.94(9) .
N3 Pr1 S4 76.87(9) .
N1 Pr1 S4 71.28(8) .
N4 Pr1 S8 115.56(8) .
N2 Pr1 S8 71.53(8) .
N6 Pr1 S8 110.85(8) .
N5 Pr1 S8 75.50(11) .
N3 Pr1 S8 144.71(9) .
N1 Pr1 S8 71.36(9) .
S4 Pr1 S8 137.97(3) .
N4 Pr1 S6 67.32(8) .
N2 Pr1 S6 139.52(7) .
N6 Pr1 S6 129.11(8) .
N5 Pr1 S6 68.41(9) .
N3 Pr1 S6 81.34(9) .
N1 Pr1 S6 99.01(9) .
S4 Pr1 S6 136.73(3) .
S8 Pr1 S6 68.14(3) .
N11 Pr2 N9 134.35(11) .
N11 Pr2 N7 133.02(11) .
N9 Pr2 N7 79.03(11) .
N11 Pr2 N10 71.00(10) .
N9 Pr2 N10 64.63(9) .
N7 Pr2 N10 136.89(11) .
N11 Pr2 N12 64.38(10) .
N9 Pr2 N12 135.91(10) .
N7 Pr2 N12 68.93(11) .
N10 Pr2 N12 123.43(9) .
N11 Pr2 N8 144.97(13) .
N9 Pr2 N8 72.62(11) .
N7 Pr2 N8 63.22(12) .
N10 Pr2 N8 121.30(11) .
N12 Pr2 N8 115.22(13) .
N11 Pr2 S5 84.46(9) .
N9 Pr2 S5 88.66(7) .
N7 Pr2 S5 136.09(8) .
N10 Pr2 S5 68.01(6) .
N12 Pr2 S5 135.42(8) .
N8 Pr2 S5 72.87(10) .
N11 Pr2 S7 76.36(9) .
N9 Pr2 S7 141.50(7) .
N7 Pr2 S7 94.98(9) .
N10 Pr2 S7 127.84(7) .
N12 Pr2 S7 72.68(7) .
N8 Pr2 S7 70.86(9) .
S5 Pr2 S7 69.36(3) .
N11 Pr2 S1 80.50(9) 8_455
N9 Pr2 S1 72.48(7) 8_455
N7 Pr2 S1 81.92(8) 8_455
N10 Pr2 S1 66.08(6) 8_455
N12 Pr2 S1 73.69(7) 8_455
N8 Pr2 S1 134.31(9) 8_455
S5 Pr2 S1 134.09(3) 8_455
S7 Pr2 S1 144.94(3) 8_455
S2 As1 S1 110.94(4) .
S2 As1 S4 109.04(4) .
S1 As1 S4 106.02(4) .
S2 As1 S3 111.49(5) .
S1 As1 S3 110.01(4) .
S4 As1 S3 109.16(4) .
S5 As2 S8 109.09(6) .
S5 As2 S7 107.04(4) .
S8 As2 S7 112.50(5) .
S5 As2 S6 110.82(6) .
S8 As2 S6 105.87(4) .
S7 As2 S6 111.55(5) .
As1 S1 Pr2 116.41(4) 8_556
As1 S4 Pr1 117.91(4) .
As2 S5 Pr2 92.56(4) .
As2 S6 Pr1 90.82(4) .
As2 S7 Pr2 90.93(3) .
As2 S8 Pr1 95.05(4) .
C3 N1 Pr1 115.0(3) .
C3 N1 H1D 108.5 .
Pr1 N1 H1D 108.5 .
C3 N1 H1E 108.5 .
Pr1 N1 H1E 108.5 .
H1D N1 H1E 107.5 .
C2 N2 Pr1 116.9(3) .
C2 N2 H2B 108.1 .
Pr1 N2 H2B 108.1 .
C2 N2 H2C 108.1 .
Pr1 N2 H2C 108.1 .
H2B N2 H2C 107.3 .
C12 N7 Pr2 114.9(3) .
C12 N7 H7D 108.5 .
Pr2 N7 H7D 108.5 .
C12 N7 H7E 108.5 .
Pr2 N7 H7E 108.5 .
H7D N7 H7E 107.5 .
C11 N8 Pr2 114.4(3) .
C11 N8 H8B 108.7 .
Pr2 N8 H8B 108.7 .
C11 N8 H8C 108.7 .
Pr2 N8 H8C 108.7 .
H8B N8 H8C 107.6 .
C15 N9 Pr2 112.4(3) .
C15 N9 H9C 109.1 .
Pr2 N9 H9C 109.1 .
C15 N9 H9D 109.1 .
Pr2 N9 H9D 109.1 .
H9C N9 H9D 107.9 .
C14 N10 Pr2 116.4(3) .
C14 N10 H10D 108.2 .
Pr2 N10 H10D 108.2 .
C14 N10 H10E 108.2 .
Pr2 N10 H10E 108.2 .
H10D N10 H10E 107.3 .
C17 N11 Pr2 115.3(3) .
C17 N11 H11C 108.4 .
Pr2 N11 H11C 108.4 .
C17 N11 H11D 108.4 .
Pr2 N11 H11D 108.4 .
H11C N11 H11D 107.5 .
C18 N12 Pr2 116.3(3) .
C18 N12 H12B 108.2 .
Pr2 N12 H12B 108.2 .
C18 N12 H12C 108.2 .
Pr2 N12 H12C 108.2 .
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 113.8(5) .
C3 C2 N2 109.7(4) .
C1 C2 N2 114.4(4) .
C3 C2 H2A 106.1 .
C1 C2 H2A 106.1 .
N2 C2 H2A 106.1 .
C2 C3 N1 114.1(4) .
C2 C3 H3A 108.7 .
N1 C3 H3A 108.7 .
C2 C3 H3B 108.7 .
N1 C3 H3B 108.7 .
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 116.6(4) .
C15 C14 C13 121.0(5) .
N10 C14 C13 114.6(4) .
C15 C14 H14A 99.3 .
N10 C14 H14A 99.3 .
C13 C14 H14A 99.3 .
C14 C15 N9 120.0(5) .
C14 C15 H15A 107.3 .
N9 C15 H15A 107.3 .
C14 C15 H15B 107.3 .
N9 C15 H15B 107.3 .
H15A C15 H15B 106.9 .
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 113.9(4) .
N11 C17 C16 118.2(5) .
C18 C17 C16 112.0(5) .
N11 C17 H17A 103.5 .
C18 C17 H17A 103.5 .
C16 C17 H17A 103.5 .
N12 C18 C17 113.8(4) .
N12 C18 H18A 108.8 .
C17 C18 H18A 108.8 .
N12 C18 H18B 108.8 .
C17 C18 H18B 108.8 .
H18A C18 H18B 107.7 .
N5 C8 C7 119.0(9) .
N5 C8 C9 108.1(8) .
C7 C8 C9 108.8(9) .
N5 C8 H8A 106.8 .
C7 C8 H8A 106.8 .
C9 C8 H8A 106.8 .
C8 C9 N6 110.6(7) .
C8 C9 H9A 109.5 .
N6 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
N6 C9 H9B 109.5 .
H9A C9 H9B 108.1 .
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 106.3(10) .
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 105.9(10) .
N6 C9B C7B 116.5(11) .
C8B C9B C7B 93.5(11) .
N6 C9B H9L 113.0 .
C8B C9B H9L 113.0 .
C7B C9B H9L 113.0 .
C8 N5 Pr1 117.9(5) .
C8B N5 Pr1 115.0(6) .
C8 N5 H5F 107.8 .
C8B N5 H5F 82.3 .
Pr1 N5 H5F 107.8 .
C8 N5 H5G 107.8 .
C8B N5 H5G 130.7 .
Pr1 N5 H5G 107.8 .
H5F N5 H5G 107.2 .
C8 N5 H5B 127.3 .
C8B N5 H5B 108.5 .
Pr1 N5 H5B 108.5 .
H5G N5 H5B 78.4 .
C8 N5 H5C 80.7 .
C8B N5 H5C 108.5 .
Pr1 N5 H5C 108.5 .
H5F N5 H5C 132.3 .
H5B N5 H5C 107.5 .
C9B N6 Pr1 117.6(6) .
C9 N6 Pr1 115.4(4) .
C9B N6 H6C 79.2 .
C9 N6 H6C 108.4 .
Pr1 N6 H6C 108.4 .
C9B N6 H6D 128.6 .
C9 N6 H6D 108.4 .
Pr1 N6 H6D 108.4 .
H6C N6 H6D 107.5 .
C9B N6 H6F 106.9 .
C9 N6 H6F 130.3 .
Pr1 N6 H6F 108.6 .
H6D N6 H6F 77.1 .
C9B N6 H6G 108.8 .
C9 N6 H6G 81.1 .
Pr1 N6 H6G 107.2 .
H6C N6 H6G 133.8 .
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 110.5(5) .
C12 C11 C10B 104.0(6) .
N8 C11 C10B 124.5(6) .
C12 C11 H11A 109.5 .
N8 C11 H11A 109.5 .
C12 C11 H11B 109.5 .
N8 C11 H11B 109.5 .
C10B C11 H11B 97.6 .
H11A C11 H11B 108.1 .
C12 C11 H11F 105.5 .
N8 C11 H11F 105.5 .
C10B C11 H11F 105.5 .
H11A C11 H11F 116.1 .
C10 C12 C11 109.8(7) .
C10 C12 N7 116.9(7) .
C11 C12 N7 113.9(5) .
C10 C12 H12A 105.0 .
C11 C12 H12A 105.0 .
N7 C12 H12A 105.0 .
C11 C12 H12F 108.8 .
N7 C12 H12F 108.8 .
H12A C12 H12F 115.5 .
C10 C12 H12G 97.2 .
C11 C12 H12G 108.8 .
N7 C12 H12G 108.8 .
H12F C12 H12G 107.7 .
C6B N3 Pr1 116.9(6) .
C6 N3 Pr1 111.4(4) .
C6B N3 H3C 127.4 .
C6 N3 H3C 109.3 .
Pr1 N3 H3C 109.3 .
C6B N3 H3D 79.5 .
C6 N3 H3D 109.3 .
Pr1 N3 H3D 109.3 .
H3C N3 H3D 108.0 .
C6B N3 H3G 110.6 .
C6 N3 H3G 85.2 .
Pr1 N3 H3G 107.3 .
H3D N3 H3G 131.3 .
C6B N3 H3H 106.0 .
C6 N3 H3H 132.2 .
Pr1 N3 H3H 108.4 .
H3C N3 H3H 80.5 .
H3G N3 H3H 107.2 .
C5 N4 Pr1 118.1(4) .
C5B N4 Pr1 112.5(6) .
C5 N4 H4G 107.8 .
C5B N4 H4G 132.1 .
Pr1 N4 H4G 107.8 .
C5 N4 H4H 107.8 .
C5B N4 H4H 84.3 .
Pr1 N4 H4H 107.8 .
H4G N4 H4H 107.1 .
C5 N4 H4D 109.3 .
C5B N4 H4D 132.9 .
Pr1 N4 H4D 108.4 .
H4H N4 H4D 104.6 .
C5 N4 H4E 106.8 .
C5B N4 H4E 82.6 .
Pr1 N4 H4E 106.3 .
H4G N4 H4E 109.9 .
H4D N4 H4E 107.4 .
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 109.6(8) .
N4 C5 C4 113.0(12) .
C6 C5 C4 102.5(12) .
N4 C5 H5A 110.5 .
C6 C5 H5A 110.5 .
C4 C5 H5A 110.5 .
C5 C6 N3 109.9(7) .
C5 C6 H6A 109.7 .
N3 C6 H6A 109.7 .
C5 C6 H6B 109.7 .
N3 C6 H6B 109.7 .
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 109.0(11) .
C6B C5B C4B 108.6(17) .
N4 C5B C4B 99.0(15) .
C6B C5B H5L 113.1 .
N4 C5B H5L 113.1 .
C4B C5B H5L 113.1 .
N3 C6B C5B 106.1(11) .
N3 C6B H6L 110.5 .
C5B C6B H6L 110.5 .
N3 C6B H6M 110.5 .
C5B C6B H6M 110.5 .
H6L C6B H6M 108.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 N4 2.632(3) .
Pr1 N2 2.650(3) .
Pr1 N6 2.657(3) .
Pr1 N5 2.669(4) .
Pr1 N3 2.672(3) .
Pr1 N1 2.674(3) .
Pr1 S4 2.9784(9) .
Pr1 S8 2.9912(11) .
Pr1 S6 3.1418(11) .
Pr2 N11 2.629(3) .
Pr2 N9 2.648(3) .
Pr2 N7 2.650(4) .
Pr2 N10 2.650(3) .
Pr2 N12 2.654(3) .
Pr2 N8 2.699(4) .
Pr2 S5 3.0097(10) .
Pr2 S7 3.0653(10) .
Pr2 S1 3.0711(8) 8_455
As1 S2 2.1488(10) .
As1 S1 2.1558(9) .
As1 S4 2.1660(9) .
As1 S3 2.1665(11) .
As2 S5 2.1466(11) .
As2 S8 2.1525(12) .
As2 S7 2.1527(11) .
As2 S6 2.1558(11) .
S1 Pr2 3.0711(8) 8_556
N1 C3 1.470(6) .
N1 H1D 0.9000 .
N1 H1E 0.9000 .
N2 C2 1.493(6) .
N2 H2B 0.9000 .
N2 H2C 0.9000 .
N7 C12 1.488(6) .
N7 H7D 0.9000 .
N7 H7E 0.9000 .
N8 C11 1.451(8) .
N8 H8B 0.9000 .
N8 H8C 0.9000 .
N9 C15 1.434(6) .
N9 H9C 0.9000 .
N9 H9D 0.9000 .
N10 C14 1.446(5) .
N10 H10D 0.9000 .
N10 H10E 0.9000 .
N11 C17 1.412(6) .
N11 H11C 0.9000 .
N11 H11D 0.9000 .
N12 C18 1.438(6) .
N12 H12B 0.9000 .
N12 H12C 0.9000 .
C1 C2 1.468(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.461(8) .
C2 H2A 0.9800 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C13 C14 1.498(7) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.364(7) .
C14 H14A 0.9800 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.492(7) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.469(8) .
C17 H17A 0.9800 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C7 C8 1.458(12) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N5 1.411(10) .
C8 C9 1.489(13) .
C8 H8A 0.9800 .
C9 N6 1.500(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C7B C9B 1.580(19) .
C7B H7L 0.9600 .
C7B H7M 0.9600 .
C7B H7N 0.9600 .
C8B N5 1.538(15) .
C8B C9B 1.54(2) .
C8B H8L 0.9700 .
C8B H8M 0.9700 .
C9B N6 1.409(14) .
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 0.9035 .
N6 H6G 0.9007 .
C10 C12 1.386(11) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10B C11 1.541(9) .
C10B H10F 0.9600 .
C10B H10G 0.9600 .
C10B H10H 0.9600 .
C11 C12 1.391(8) .
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 1.449(14) .
N3 C6 1.517(10) .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N3 H3G 0.9029 .
N3 H3H 0.9003 .
N4 C5 1.401(11) .
N4 C5B 1.546(14) .
N4 H4G 0.9000 .
N4 H4H 0.9000 .
N4 H4D 0.9030 .
N4 H4E 0.9010 .
C4 C5 1.623(10) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.503(15) .
C5 H5A 0.9800 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C4B C5B 1.627(12) .
C4B H4L 0.9600 .
C4B H4M 0.9600 .
C4B H4I 0.9600 .
C5B C6B 1.51(2) .
C5B H5L 0.9800 .
C6B H6L 0.9700 .
C6B H6M 0.9700 .
