#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502644.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_4502644
loop_
_publ_author_name
'Yi, Fei-Yan'
'Lin, Qi-Pu'
'Zhou, Tian-Hua'
'Mao, Jiang-Gao'
_publ_section_title
;
 A Series of Novel Lanthanide(III) Trisulfonates Based on Dinuclear
 Clusters
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1788
_journal_paper_doi               10.1021/cg901463f
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C60 H65 N8 O33.5 Pr2 S6'
_chemical_formula_weight         1908.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.712(2)
_cell_angle_beta                 98.193(2)
_cell_angle_gamma                106.122(2)
_cell_formula_units_Z            2
_cell_length_a                   12.242(3)
_cell_length_b                   12.294(3)
_cell_length_c                   24.712(5)
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.0435
_cell_volume                     3498.5(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27788
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8219
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            buff
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1926
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         15742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0463
_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)+(0.0493P)²+4.7908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                12875
_reflns_number_total             15742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901463f_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3498.4(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60 H65 N8 O33.50 Pr2 S6'
_cod_database_code               4502644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pr1 Pr 0.412383(18) 0.377491(18) 0.301331(9) 0.02201(7) Uani 1 1 d .
Pr2 Pr 0.59165(2) 0.556460(19) 0.194350(9) 0.02847(7) Uani 1 1 d .
S1 S 0.46511(10) 0.68805(9) 0.35975(4) 0.0273(2) Uani 1 1 d .
S2 S 0.21697(11) 0.91803(10) 0.24214(5) 0.0399(3) Uani 1 1 d .
S3 S 0.29764(10) 0.54711(9) 0.13575(4) 0.0319(2) Uani 1 1 d .
S4 S 0.71178(9) 0.41134(9) 0.36425(4) 0.0265(2) Uani 1 1 d .
S5 S 0.90078(10) 0.11598(10) 0.26162(5) 0.0357(3) Uani 1 1 d .
S6 S 0.58671(10) 0.27251(9) 0.13891(4) 0.0287(2) Uani 1 1 d .
N1 N 0.6344(4) 0.6340(3) 0.10023(16) 0.0361(9) Uani 1 1 d .
N2 N 0.5988(3) 0.7699(3) 0.18567(16) 0.0331(8) Uani 1 1 d .
N3 N 0.3496(3) 0.3706(3) 0.39884(15) 0.0316(8) Uani 1 1 d .
N4 N 0.2207(3) 0.4275(3) 0.31161(15) 0.0277(7) Uani 1 1 d .
N5 N 0.8395(5) 0.9246(5) -0.0714(2) 0.0716(17) Uani 1 1 d .
N6 N 0.9232(5) 0.7578(4) -0.0344(2) 0.0571(13) Uani 1 1 d .
N7 N 0.7794(8) 0.9150(6) 0.4714(3) 0.096(2) Uani 1 1 d .
N8 N 0.9021(6) 0.8467(5) 0.4015(3) 0.0793(18) Uani 1 1 d .
C1 C 0.9818(6) 0.6628(6) 0.0397(3) 0.073(2) Uani 1 1 d .
H1A H 1.0098 0.6040 0.0507 0.088 Uiso 1 1 calc R
C2 C 0.9638(7) 0.6771(6) -0.0162(3) 0.074(2) Uani 1 1 d .
H2A H 0.9815 0.6267 -0.0417 0.089 Uiso 1 1 calc R
C3 C 0.8985(4) 0.8304(4) 0.0030(2) 0.0406(11) Uani 1 1 d .
C4 C 0.8549(4) 0.9185(5) -0.0165(2) 0.0475(13) Uani 1 1 d .
C5 C 0.7954(6) 1.0095(9) -0.0895(3) 0.092(3) Uani 1 1 d .
H5A H 0.7830 1.0141 -0.1271 0.110 Uiso 1 1 calc R
C6 C 0.7693(7) 1.0873(8) -0.0532(5) 0.092(3) Uani 1 1 d .
H6A H 0.7404 1.1437 -0.0667 0.110 Uiso 1 1 calc R
C7 C 0.7846(6) 1.0827(6) -0.0006(4) 0.076(2) Uani 1 1 d .
H7A H 0.7670 1.1361 0.0234 0.092 Uiso 1 1 calc R
C8 C 0.8280(4) 0.9973(5) 0.0208(3) 0.0516(14) Uani 1 1 d .
C9 C 0.8452(5) 0.9885(6) 0.0775(3) 0.0609(16) Uani 1 1 d .
H9A H 0.8282 1.0407 0.1024 0.073 Uiso 1 1 calc R
C10 C 0.8859(5) 0.9058(5) 0.0961(2) 0.0569(15) Uani 1 1 d .
H10A H 0.8959 0.9015 0.1338 0.068 Uiso 1 1 calc R
C11 C 0.9141(5) 0.8250(5) 0.0598(2) 0.0467(13) Uani 1 1 d .
C12 C 0.9573(6) 0.7375(5) 0.0776(3) 0.0619(16) Uani 1 1 d .
H12A H 0.9692 0.7303 0.1149 0.074 Uiso 1 1 calc R
C13 C 0.5463(5) 0.8523(5) 0.0264(3) 0.0527(15) Uani 1 1 d .
H13A H 0.5357 0.8710 -0.0091 0.063 Uiso 1 1 calc R
C14 C 0.5835(4) 0.7547(4) 0.0353(2) 0.0404(11) Uani 1 1 d .
C15 C 0.6085(5) 0.6858(5) -0.0075(2) 0.0483(13) Uani 1 1 d .
H15A H 0.5997 0.7020 -0.0436 0.058 Uiso 1 1 calc R
C16 C 0.6462(5) 0.5941(5) 0.0049(2) 0.0506(14) Uani 1 1 d .
H16A H 0.6638 0.5479 -0.0227 0.061 Uiso 1 1 calc R
C17 C 0.6576(5) 0.5715(4) 0.0587(2) 0.0434(12) Uani 1 1 d .
H17A H 0.6829 0.5091 0.0664 0.052 Uiso 1 1 calc R
C18 C 0.5997(4) 0.7269(4) 0.08862(19) 0.0330(10) Uani 1 1 d .
C19 C 0.5795(4) 0.7976(4) 0.1341(2) 0.0324(10) Uani 1 1 d .
C20 C 0.5855(4) 0.8397(4) 0.2276(2) 0.0393(11) Uani 1 1 d .
H20A H 0.6010 0.8229 0.2633 0.047 Uiso 1 1 calc R
C21 C 0.5497(5) 0.9362(4) 0.2208(2) 0.0448(12) Uani 1 1 d .
H21A H 0.5419 0.9827 0.2511 0.054 Uiso 1 1 calc R
C22 C 0.5264(4) 0.9608(4) 0.1687(3) 0.0497(14) Uani 1 1 d .
H22A H 0.4990 1.0230 0.1633 0.060 Uiso 1 1 calc R
C23 C 0.5432(4) 0.8937(4) 0.1232(2) 0.0412(12) Uani 1 1 d .
C24 C 0.5263(5) 0.9180(5) 0.0684(3) 0.0523(15) Uani 1 1 d .
H24A H 0.5008 0.9806 0.0613 0.063 Uiso 1 1 calc R
C25 C 0.0680(5) 0.4848(5) 0.4260(3) 0.0580(16) Uani 1 1 d .
H25A H 0.0042 0.5085 0.4318 0.070 Uiso 1 1 calc R
C26 C 0.1337(6) 0.4618(5) 0.4687(3) 0.0590(17) Uani 1 1 d .
H26A H 0.1155 0.4710 0.5038 0.071 Uiso 1 1 calc R
C27 C 0.2318(5) 0.4233(4) 0.4615(2) 0.0449(13) Uani 1 1 d .
C28 C 0.3000(5) 0.3961(5) 0.5058(2) 0.0554(16) Uani 1 1 d .
H28A H 0.2835 0.4041 0.5414 0.067 Uiso 1 1 calc R
C29 C 0.3901(5) 0.3583(5) 0.4960(2) 0.0554(15) Uani 1 1 d .
H29A H 0.4370 0.3408 0.5248 0.066 Uiso 1 1 calc R
C30 C 0.4119(5) 0.3458(5) 0.4419(2) 0.0437(12) Uani 1 1 d .
H30A H 0.4735 0.3185 0.4358 0.052 Uiso 1 1 calc R
C31 C 0.2594(4) 0.4092(4) 0.40871(19) 0.0316(9) Uani 1 1 d .
C32 C 0.1912(4) 0.4372(4) 0.36318(19) 0.0310(9) Uani 1 1 d .
C33 C 0.1529(4) 0.4484(4) 0.2694(2) 0.0364(10) Uani 1 1 d .
H33A H 0.1712 0.4385 0.2343 0.044 Uiso 1 1 calc R
C34 C 0.0561(4) 0.4844(4) 0.2746(3) 0.0486(13) Uani 1 1 d .
H34A H 0.0121 0.4991 0.2439 0.058 Uiso 1 1 calc R
C35 C 0.0271(4) 0.4975(5) 0.3256(3) 0.0524(15) Uani 1 1 d .
H35A H -0.0368 0.5221 0.3301 0.063 Uiso 1 1 calc R
C36 C 0.0944(4) 0.4736(4) 0.3714(2) 0.0416(12) Uani 1 1 d .
C37 C 0.3147(4) 0.6403(3) 0.19794(17) 0.0267(8) Uani 1 1 d .
C38 C 0.3784(3) 0.6227(3) 0.24761(16) 0.0239(8) Uani 1 1 d .
C39 C 0.3824(4) 0.6963(3) 0.29593(16) 0.0245(8) Uani 1 1 d .
C40 C 0.3305(4) 0.7827(4) 0.29493(17) 0.0284(9) Uani 1 1 d .
H40A H 0.3352 0.8301 0.3275 0.034 Uiso 1 1 calc R
C41 C 0.2718(4) 0.7990(4) 0.24599(18) 0.0303(9) Uani 1 1 d .
C42 C 0.2632(4) 0.7271(4) 0.19768(18) 0.0306(9) Uani 1 1 d .
H42A H 0.2224 0.7373 0.1648 0.037 Uiso 1 1 calc R
C43 C 0.7189(3) 0.3298(3) 0.30225(17) 0.0247(8) Uani 1 1 d .
C44 C 0.6534(3) 0.3377(3) 0.25161(16) 0.0219(8) Uani 1 1 d .
C45 C 0.6687(3) 0.2737(3) 0.20416(17) 0.0247(8) Uani 1 1 d .
C46 C 0.7440(4) 0.2076(3) 0.20711(17) 0.0272(9) Uani 1 1 d .
H46A H 0.7535 0.1678 0.1750 0.033 Uiso 1 1 calc R
C47 C 0.8048(4) 0.2006(4) 0.25741(18) 0.0285(9) Uani 1 1 d .
C48 C 0.7929(4) 0.2622(4) 0.30531(18) 0.0285(9) Uani 1 1 d .
H48A H 0.8343 0.2581 0.3393 0.034 Uiso 1 1 calc R
C49 C 0.9635(9) 0.8156(8) 0.3667(4) 0.102(3) Uani 1 1 d .
H49A H 0.9427 0.8175 0.3292 0.122 Uiso 1 1 calc R
C50 C 1.0611(10) 0.7792(8) 0.3852(7) 0.131(4) Uani 1 1 d .
H50A H 1.1024 0.7572 0.3595 0.157 Uiso 1 1 calc R
C51 C 1.0941(11) 0.7759(8) 0.4378(7) 0.127(5) Uani 1 1 d .
H51A H 1.1587 0.7529 0.4495 0.153 Uiso 1 1 calc R
C52 C 1.0305(9) 0.8078(7) 0.4759(4) 0.095(3) Uani 1 1 d .
C53 C 1.0610(13) 0.8066(10) 0.5315(6) 0.156(7) Uani 1 1 d .
H53A H 1.1238 0.7822 0.5447 0.187 Uiso 1 1 calc R
C54 C 0.9970(13) 0.8423(10) 0.5679(4) 0.139(7) Uani 1 1 d .
H54A H 1.0183 0.8429 0.6057 0.166 Uiso 1 1 calc R
C55 C 0.8998(13) 0.8778(8) 0.5485(4) 0.127(5) Uani 1 1 d .
C56 C 0.8331(19) 0.9110(11) 0.5812(7) 0.183(11) Uani 1 1 d .
H56A H 0.8506 0.9078 0.6188 0.220 Uiso 1 1 calc R
C57 C 0.7400(16) 0.9498(11) 0.5633(6) 0.156(8) Uani 1 1 d .
H57A H 0.6972 0.9748 0.5874 0.187 Uiso 1 1 calc R
C58 C 0.7146(13) 0.9483(9) 0.5041(5) 0.148(5) Uani 1 1 d .
H58A H 0.6519 0.9711 0.4889 0.178 Uiso 1 1 calc R
C59 C 0.8687(10) 0.8794(6) 0.4918(3) 0.090(3) Uani 1 1 d .
C60 C 0.9337(8) 0.8447(5) 0.4549(3) 0.080(3) Uani 1 1 d .
O1 O 0.4316(2) 0.5426(2) 0.24686(11) 0.0255(6) Uani 1 1 d .
O2 O 0.4623(3) 0.5697(2) 0.36044(13) 0.0341(7) Uani 1 1 d .
O3 O 0.4150(4) 0.7327(3) 0.40285(14) 0.0514(10) Uani 1 1 d .
O4 O 0.5826(3) 0.7587(3) 0.35924(14) 0.0416(8) Uani 1 1 d .
O5 O 0.1128(3) 0.8780(3) 0.20103(16) 0.0499(9) Uani 1 1 d .
O6 O 0.2025(4) 0.9551(4) 0.29682(17) 0.0714(14) Uani 1 1 d .
O7 O 0.3055(4) 1.0058(3) 0.22315(18) 0.0575(11) Uani 1 1 d .
O8 O 0.4132(3) 0.5383(3) 0.13152(13) 0.0410(8) Uani 1 1 d .
O9 O 0.2224(4) 0.4378(3) 0.14233(16) 0.0575(11) Uani 1 1 d .
O10 O 0.2530(4) 0.6005(3) 0.09181(13) 0.0501(9) Uani 1 1 d .
O11 O 0.5824(2) 0.4021(2) 0.24928(11) 0.0242(6) Uani 1 1 d .
O12 O 0.5885(3) 0.3941(3) 0.36497(12) 0.0341(7) Uani 1 1 d .
O13 O 0.7720(3) 0.5294(3) 0.36113(14) 0.0390(8) Uani 1 1 d .
O14 O 0.7647(3) 0.3666(3) 0.40918(13) 0.0399(8) Uani 1 1 d .
O15 O 0.9198(4) 0.0909(5) 0.20645(18) 0.0828(16) Uani 1 1 d .
O16 O 0.8463(4) 0.0164(4) 0.2845(2) 0.0767(15) Uani 1 1 d .
O17 O 1.0047(3) 0.1861(3) 0.29872(18) 0.0548(10) Uani 1 1 d .
O18 O 0.5959(3) 0.3930(3) 0.13403(12) 0.0366(7) Uani 1 1 d .
O19 O 0.6378(3) 0.2228(3) 0.09751(13) 0.0396(8) Uani 1 1 d .
O20 O 0.4679(3) 0.2072(3) 0.13879(14) 0.0388(8) Uani 1 1 d .
O1W O 0.4524(3) 0.1883(3) 0.29546(16) 0.0440(9) Uani 1 1 d .
O2W O 0.3373(3) 0.2966(3) 0.20102(14) 0.0433(8) Uani 1 1 d .
O3W O 0.2308(3) 0.2039(3) 0.29413(16) 0.0428(8) Uani 1 1 d .
O4W O 0.6947(3) 0.6579(3) 0.28842(14) 0.0412(8) Uani 1 1 d .
O5W O 0.7996(3) 0.5804(3) 0.20177(16) 0.0521(9) Uani 1 1 d .
O6W O 0.6446(6) 0.2454(6) 0.4873(2) 0.112(2) Uani 1 1 d .
O7W O 0.8871(6) 0.8416(9) -0.1629(3) 0.171(4) Uani 1 1 d .
O8W O 0.9869(7) 0.2929(7) 0.1454(3) 0.138(3) Uani 1 1 d .
O9W O 0.5523(6) 0.1069(5) 0.3822(2) 0.1016(19) Uani 1 1 d .
O10W O 0.7073(5) 0.9853(4) 0.3662(2) 0.0829(15) Uani 1 1 d .
O11W O 0.8965(5) 0.4686(5) 0.1288(2) 0.0867(15) Uani 1 1 d .
O12W O 0.2363(5) 0.6426(4) -0.0225(2) 0.0803(14) Uani 1 1 d .
O13W O 0.8970(4) 0.8079(4) 0.2265(2) 0.0742(13) Uani 1 1 d .
O14W O 0.464(2) 0.9647(16) 0.4439(9) 0.212(10) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_1
_geom_angle_site_symmetry_3
O12 Pr1 O1W 70.56(11) . .
O12 Pr1 O2W 134.28(11) . .
O1W Pr1 O2W 77.81(12) . .
O12 Pr1 O2 74.22(10) . .
O1W Pr1 O2 143.29(11) . .
O2W Pr1 O2 136.86(11) . .
O12 Pr1 O1 112.63(10) . .
O1W Pr1 O1 138.43(11) . .
O2W Pr1 O1 72.00(10) . .
O2 Pr1 O1 66.19(9) . .
O12 Pr1 O11 69.93(9) . .
O1W Pr1 O11 75.14(10) . .
O2W Pr1 O11 70.62(10) . .
O2 Pr1 O11 102.27(10) . .
O1 Pr1 O11 68.33(9) . .
O12 Pr1 O3W 120.76(11) . .
O1W Pr1 O3W 65.84(10) . .
O2W Pr1 O3W 71.23(12) . .
O2 Pr1 O3W 127.93(11) . .
O1 Pr1 O3W 126.62(11) . .
O11 Pr1 O3W 129.78(10) . .
O12 Pr1 N4 133.98(11) . .
O1W Pr1 N4 129.92(11) . .
O2W Pr1 N4 91.67(11) . .
O2 Pr1 N4 71.10(11) . .
O1 Pr1 N4 79.48(10) . .
O11 Pr1 N4 146.62(10) . .
O3W Pr1 N4 64.42(10) . .
O12 Pr1 N3 75.44(11) . .
O1W Pr1 N3 95.57(12) . .
O2W Pr1 N3 141.05(11) . .
O2 Pr1 N3 65.38(11) . .
O1 Pr1 N3 125.81(10) . .
O11 Pr1 N3 145.31(10) . .
O3W Pr1 N3 71.11(12) . .
N4 Pr1 N3 63.10(11) . .
O12 Pr1 Pr2 92.25(8) . .
O1W Pr1 Pr2 106.40(9) . .
O2W Pr1 Pr2 65.79(8) . .
O2 Pr1 Pr2 84.78(7) . .
O1 Pr1 Pr2 34.61(6) . .
O11 Pr1 Pr2 33.77(6) . .
O3W Pr1 Pr2 136.94(9) . .
N4 Pr1 Pr2 113.39(8) . .
N3 Pr1 Pr2 149.73(8) . .
O18 Pr2 O11 72.98(10) . .
O18 Pr2 O8 83.75(11) . .
O11 Pr2 O8 114.60(11) . .
O18 Pr2 O5W 77.21(12) . .
O11 Pr2 O5W 87.53(11) . .
O8 Pr2 O5W 145.07(12) . .
O18 Pr2 O1 120.09(10) . .
O11 Pr2 O1 71.20(9) . .
O8 Pr2 O1 70.11(10) . .
O5W Pr2 O1 144.79(11) . .
O18 Pr2 O4W 136.04(11) . .
O11 Pr2 O4W 76.54(10) . .
O8 Pr2 O4W 138.46(11) . .
O5W Pr2 O4W 70.51(12) . .
O1 Pr2 O4W 77.28(11) . .
O18 Pr2 N2 136.42(11) . .
O11 Pr2 N2 150.59(11) . .
O8 Pr2 N2 76.40(12) . .
O5W Pr2 N2 97.73(13) . .
O1 Pr2 N2 88.99(10) . .
O4W Pr2 N2 78.05(11) . .
O18 Pr2 N1 74.93(11) . .
O11 Pr2 N1 147.02(11) . .
O8 Pr2 N1 68.73(12) . .
O5W Pr2 N1 78.10(13) . .
O1 Pr2 N1 133.82(11) . .
O4W Pr2 N1 124.31(12) . .
N2 Pr2 N1 61.80(12) . .
O18 Pr2 Pr1 96.49(8) . .
O11 Pr2 Pr1 35.93(6) . .
O8 Pr2 Pr1 91.35(8) . .
O5W Pr2 Pr1 119.48(9) . .
O1 Pr2 Pr1 35.32(6) . .
O4W Pr2 Pr1 75.33(8) . .
N2 Pr2 Pr1 122.03(8) . .
N1 Pr2 Pr1 158.82(9) . .
O3 S1 O2 113.8(2) . .
O3 S1 O4 112.4(2) . .
O2 S1 O4 110.2(2) . .
O3 S1 C39 106.8(2) . .
O2 S1 C39 107.68(18) . .
O4 S1 C39 105.35(19) . .
O6 S2 O5 115.9(3) . .
O6 S2 O7 111.2(3) . .
O5 S2 O7 110.6(2) . .
O6 S2 C41 107.1(2) . .
O5 S2 C41 105.6(2) . .
O7 S2 C41 105.7(2) . .
O9 S3 O10 114.9(3) . .
O9 S3 O8 110.3(2) . .
O10 S3 O8 112.2(2) . .
O9 S3 C37 106.5(2) . .
O10 S3 C37 106.3(2) . .
O8 S3 C37 105.9(2) . .
O14 S4 O13 113.4(2) . .
O14 S4 O12 111.5(2) . .
O13 S4 O12 111.9(2) . .
O14 S4 C43 106.98(19) . .
O13 S4 C43 106.4(2) . .
O12 S4 C43 106.11(18) . .
O15 S5 O16 113.7(3) . .
O15 S5 O17 112.8(3) . .
O16 S5 O17 111.0(3) . .
O15 S5 C47 106.2(2) . .
O16 S5 C47 107.0(2) . .
O17 S5 C47 105.7(2) . .
O19 S6 O20 113.0(2) . .
O19 S6 O18 111.49(19) . .
O20 S6 O18 110.9(2) . .
O19 S6 C45 107.3(2) . .
O20 S6 C45 107.74(19) . .
O18 S6 C45 106.00(19) . .
C17 N1 C18 117.5(4) . .
C17 N1 Pr2 123.0(3) . .
C18 N1 Pr2 117.0(3) . .
C20 N2 C19 117.6(4) . .
C20 N2 Pr2 121.6(3) . .
C19 N2 Pr2 117.7(3) . .
C30 N3 C31 117.1(4) . .
C30 N3 Pr1 122.7(3) . .
C31 N3 Pr1 119.5(3) . .
C33 N4 C32 118.3(4) . .
C33 N4 Pr1 122.8(3) . .
C32 N4 Pr1 118.9(3) . .
C4 N5 C5 118.0(7) . .
C4 N5 O7W 141.4(5) . .
C5 N5 O7W 100.1(5) . .
C2 N6 C3 117.6(6) . .
C58 N7 C59 121.1(10) . .
C49 N8 C60 118.5(9) . .
C12 C1 C2 118.5(6) . .
C12 C1 H1A 120.8 . .
C2 C1 H1A 120.8 . .
N6 C2 C1 123.6(6) . .
N6 C2 H2A 118.2 . .
C1 C2 H2A 118.2 . .
N6 C3 C11 123.7(5) . .
N6 C3 C4 118.0(5) . .
C11 C3 C4 118.3(5) . .
N5 C4 C8 120.7(6) . .
N5 C4 C3 118.8(6) . .
C8 C4 C3 120.5(5) . .
C6 C5 N5 121.6(7) . .
C6 C5 H5A 119.2 . .
N5 C5 H5A 119.2 . .
C7 C6 C5 120.8(8) . .
C7 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
C6 C7 C8 120.6(8) . .
C6 C7 H7A 119.7 . .
C8 C7 H7A 119.7 . .
C9 C8 C4 119.1(5) . .
C9 C8 C7 122.5(7) . .
C4 C8 C7 118.4(6) . .
C10 C9 C8 120.8(6) . .
C10 C9 H9A 119.6 . .
C8 C9 H9A 119.6 . .
C9 C10 C11 121.6(6) . .
C9 C10 H10A 119.2 . .
C11 C10 H10A 119.2 . .
C3 C11 C12 116.9(6) . .
C3 C11 C10 119.6(5) . .
C12 C11 C10 123.5(6) . .
C1 C12 C11 119.7(6) . .
C1 C12 H12A 120.1 . .
C11 C12 H12A 120.1 . .
C24 C13 C14 121.3(5) . .
C24 C13 H13A 119.4 . .
C14 C13 H13A 119.4 . .
C18 C14 C15 117.9(5) . .
C18 C14 C13 119.3(5) . .
C15 C14 C13 122.7(5) . .
C16 C15 C14 118.9(5) . .
C16 C15 H15A 120.5 . .
C14 C15 H15A 120.5 . .
C15 C16 C17 119.2(5) . .
C15 C16 H16A 120.4 . .
C17 C16 H16A 120.4 . .
N1 C17 C16 123.7(5) . .
N1 C17 H17A 118.1 . .
C16 C17 H17A 118.1 . .
N1 C18 C14 122.6(5) . .
N1 C18 C19 117.6(4) . .
C14 C18 C19 119.8(4) . .
N2 C19 C23 122.9(5) . .
N2 C19 C18 118.4(4) . .
C23 C19 C18 118.8(4) . .
N2 C20 C21 123.5(5) . .
N2 C20 H20A 118.3 . .
C21 C20 H20A 118.3 . .
C22 C21 C20 118.5(5) . .
C22 C21 H21A 120.8 . .
C20 C21 H21A 120.8 . .
C21 C22 C23 120.8(5) . .
C21 C22 H22A 119.6 . .
C23 C22 H22A 119.6 . .
C22 C23 C19 116.7(5) . .
C22 C23 C24 123.7(5) . .
C19 C23 C24 119.6(5) . .
C13 C24 C23 121.2(5) . .
C13 C24 H24A 119.4 . .
C23 C24 H24A 119.4 . .
C26 C25 C36 121.0(5) . .
C26 C25 H25A 119.5 . .
C36 C25 H25A 119.5 . .
C25 C26 C27 121.4(5) . .
C25 C26 H26A 119.3 . .
C27 C26 H26A 119.3 . .
C31 C27 C28 118.6(5) . .
C31 C27 C26 119.5(5) . .
C28 C27 C26 121.9(5) . .
C29 C28 C27 118.9(5) . .
C29 C28 H28A 120.6 . .
C27 C28 H28A 120.6 . .
C28 C29 C30 119.2(5) . .
C28 C29 H29A 120.4 . .
C30 C29 H29A 120.4 . .
N3 C30 C29 123.8(5) . .
N3 C30 H30A 118.1 . .
C29 C30 H30A 118.1 . .
N3 C31 C27 122.5(5) . .
N3 C31 C32 118.3(4) . .
C27 C31 C32 119.2(4) . .
N4 C32 C36 120.7(4) . .
N4 C32 C31 119.3(4) . .
C36 C32 C31 119.9(4) . .
N4 C33 C34 123.8(5) . .
N4 C33 H33A 118.1 . .
C34 C33 H33A 118.1 . .
C35 C34 C33 118.8(5) . .
C35 C34 H34A 120.6 . .
C33 C34 H34A 120.6 . .
C34 C35 C36 119.6(5) . .
C34 C35 H35A 120.2 . .
C36 C35 H35A 120.2 . .
C35 C36 C32 118.7(5) . .
C35 C36 C25 122.4(5) . .
C32 C36 C25 118.9(5) . .
C42 C37 C38 121.1(4) . .
C42 C37 S3 119.2(3) . .
C38 C37 S3 119.6(3) . .
O1 C38 C39 123.2(4) . .
O1 C38 C37 120.5(3) . .
C39 C38 C37 116.2(4) . .
C40 C39 C38 121.9(4) . .
C40 C39 S1 117.3(3) . .
C38 C39 S1 120.6(3) . .
C41 C40 C39 120.4(4) . .
C41 C40 H40A 119.8 . .
C39 C40 H40A 119.8 . .
C40 C41 C42 119.7(4) . .
C40 C41 S2 121.3(3) . .
C42 C41 S2 118.7(3) . .
C37 C42 C41 120.6(4) . .
C37 C42 H42A 119.7 . .
C41 C42 H42A 119.7 . .
C48 C43 C44 122.2(4) . .
C48 C43 S4 117.8(3) . .
C44 C43 S4 120.0(3) . .
O11 C44 C45 122.4(4) . .
O11 C44 C43 121.6(3) . .
C45 C44 C43 116.0(3) . .
C46 C45 C44 121.8(4) . .
C46 C45 S6 118.2(3) . .
C44 C45 S6 119.9(3) . .
C47 C46 C45 120.4(4) . .
C47 C46 H46A 119.8 . .
C45 C46 H46A 119.8 . .
C46 C47 C48 119.9(4) . .
C46 C47 S5 120.7(3) . .
C48 C47 S5 119.3(3) . .
C47 C48 C43 119.7(4) . .
C47 C48 H48A 120.2 . .
C43 C48 H48A 120.2 . .
N8 C49 C50 121.4(11) . .
N8 C49 H49A 119.3 . .
C50 C49 H49A 119.3 . .
C51 C50 C49 121.3(14) . .
C51 C50 H50A 119.3 . .
C49 C50 H50A 119.3 . .
C50 C51 C52 118.8(12) . .
C50 C51 H51A 120.6 . .
C52 C51 H51A 120.6 . .
C53 C52 C51 121.6(13) . .
C53 C52 C60 121.1(13) . .
C51 C52 C60 117.3(10) . .
C52 C53 C54 119.4(14) . .
C52 C53 H53A 120.3 . .
C54 C53 H53A 120.3 . .
C53 C54 C55 120.9(11) . .
C53 C54 H54A 119.5 . .
C55 C54 H54A 119.5 . .
C56 C55 C59 116.2(16) . .
C56 C55 C54 123.9(13) . .
C59 C55 C54 119.8(13) . .
C55 C56 C57 124.9(18) . .
C55 C56 H56A 117.5 . .
C57 C56 H56A 117.5 . .
C56 C57 C58 114.7(16) . .
C56 C57 H57A 122.6 . .
C58 C57 H57A 122.6 . .
N7 C58 C57 120.8(15) . .
N7 C58 H58A 119.6 . .
C57 C58 H58A 119.6 . .
N7 C59 C55 122.2(12) . .
N7 C59 C60 118.2(7) . .
C55 C59 C60 119.6(12) . .
N8 C60 C59 118.3(8) . .
N8 C60 C52 122.6(10) . .
C59 C60 C52 119.1(9) . .
C38 O1 Pr2 119.9(2) . .
C38 O1 Pr1 129.6(2) . .
Pr2 O1 Pr1 110.07(10) . .
S1 O2 Pr1 144.01(18) . .
S2 O5 O13W 123.3(3) . 1_455
S2 O7 O1W 121.0(3) . 1_565
S3 O8 Pr2 137.26(19) . .
C44 O11 Pr2 125.4(2) . .
C44 O11 Pr1 124.3(2) . .
Pr2 O11 Pr1 110.30(10) . .
S4 O12 Pr1 139.08(18) . .
S5 O15 O7W 130.1(3) . 2_765
S5 O16 O10W 132.0(3) . 1_545
S5 O17 O3W 129.3(2) . 1_655
S6 O18 Pr2 135.76(18) . .
Pr1 O1W O9W 124.82(19) . .
Pr1 O1W O3W 58.61(9) . .
O9W O1W O3W 118.6(2) . .
Pr1 O2W O7W 122.56(19) . 2_665
Pr1 O3W O1W 55.55(9) . .
Pr2 O5W O13W 103.81(17) . .
Pr2 O5W O11W 124.8(2) . .
O13W O5W O11W 115.7(2) . .
O8W O7W N5 111.4(4) 2_765 .
O14W O9W O1W 131.2(6) 1_545 .
O14W O9W O10W 89.0(5) 1_545 1_545
O1W O9W O10W 120.0(3) . 1_545
O8W O11W O5W 127.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O12 2.427(3) .
Pr1 O1W 2.501(3) .
Pr1 O2W 2.516(3) .
Pr1 O2 2.519(3) .
Pr1 O1 2.521(3) .
Pr1 O11 2.563(3) .
Pr1 O3W 2.589(3) .
Pr1 N4 2.625(3) .
Pr1 N3 2.634(4) .
Pr1 Pr2 4.0959(6) .
Pr2 O18 2.398(3) .
Pr2 O11 2.428(3) .
Pr2 O8 2.435(3) .
Pr2 O5W 2.457(4) .
Pr2 O1 2.477(3) .
Pr2 O4W 2.503(3) .
Pr2 N2 2.632(3) .
Pr2 N1 2.665(4) .
S1 O3 1.439(3) .
S1 O2 1.448(3) .
S1 O4 1.462(3) .
S1 C39 1.776(4) .
S2 O6 1.433(4) .
S2 O5 1.443(4) .
S2 O7 1.468(4) .
S2 C41 1.776(4) .
S3 O9 1.443(4) .
S3 O10 1.443(3) .
S3 O8 1.466(4) .
S3 C37 1.773(4) .
S4 O14 1.439(3) .
S4 O13 1.449(3) .
S4 O12 1.467(3) .
S4 C43 1.772(4) .
S5 O15 1.433(5) .
S5 O16 1.434(4) .
S5 O17 1.450(4) .
S5 C47 1.772(4) .
S6 O19 1.443(3) .
S6 O20 1.453(3) .
S6 O18 1.472(3) .
S6 C45 1.770(4) .
N1 C17 1.331(6) .
N1 C18 1.366(6) .
N2 C20 1.337(6) .
N2 C19 1.358(6) .
N3 C30 1.330(6) .
N3 C31 1.360(6) .
N4 C33 1.330(6) .
N4 C32 1.376(5) .
N5 C4 1.355(7) .
N5 C5 1.386(10) .
N5 O7W 2.598(9) .
N6 C2 1.317(9) .
N6 C3 1.344(7) .
N7 C58 1.322(13) .
N7 C59 1.340(12) .
N8 C49 1.315(12) .
N8 C60 1.326(9) .
C1 C12 1.367(10) .
C1 C2 1.403(10) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C11 1.402(7) .
C3 C4 1.429(8) .
C4 C8 1.406(8) .
C5 C6 1.379(13) .
C5 H5A 0.9300 .
C6 C7 1.297(11) .
C6 H6A 0.9300 .
C7 C8 1.416(9) .
C7 H7A 0.9300 .
C8 C9 1.406(9) .
C9 C10 1.343(9) .
C9 H9A 0.9300 .
C10 C11 1.419(8) .
C10 H10A 0.9300 .
C11 C12 1.405(8) .
C12 H12A 0.9300 .
C13 C24 1.344(9) .
C13 C14 1.422(7) .
C13 H13A 0.9300 .
C14 C18 1.396(6) .
C14 C15 1.410(8) .
C15 C16 1.377(8) .
C15 H15A 0.9300 .
C16 C17 1.381(7) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.443(7) .
C19 C23 1.409(6) .
C20 C21 1.391(7) .
C20 H20A 0.9300 .
C21 C22 1.360(8) .
C21 H21A 0.9300 .
C22 C23 1.401(8) .
C22 H22A 0.9300 .
C23 C24 1.414(8) .
C24 H24A 0.9300 .
C25 C26 1.335(9) .
C25 C36 1.434(8) .
C25 H25A 0.9300 .
C26 C27 1.435(8) .
C26 H26A 0.9300 .
C27 C31 1.400(6) .
C27 C28 1.406(8) .
C28 C29 1.353(9) .
C28 H28A 0.9300 .
C29 C30 1.402(7) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.432(7) .
C32 C36 1.411(6) .
C33 C34 1.392(7) .
C33 H33A 0.9300 .
C34 C35 1.364(8) .
C34 H34A 0.9300 .
C35 C36 1.408(8) .
C35 H35A 0.9300 .
C37 C42 1.381(6) .
C37 C38 1.427(6) .
C38 O1 1.323(5) .
C38 C39 1.411(5) .
C39 C40 1.381(6) .
C40 C41 1.379(6) .
C40 H40A 0.9300 .
C41 C42 1.386(6) .
C42 H42A 0.9300 .
C43 C48 1.389(6) .
C43 C44 1.414(5) .
C44 O11 1.328(5) .
C44 C45 1.410(5) .
C45 C46 1.388(6) .
C46 C47 1.378(6) .
C46 H46A 0.9300 .
C47 C48 1.388(6) .
C48 H48A 0.9300 .
C49 C50 1.421(14) .
C49 H49A 0.9300 .
C50 C51 1.314(16) .
C50 H50A 0.9300 .
C51 C52 1.396(16) .
C51 H51A 0.9300 .
C52 C53 1.375(14) .
C52 C60 1.433(13) .
C53 C54 1.39(2) .
C53 H53A 0.9300 .
C54 C55 1.415(19) .
C54 H54A 0.9300 .
C55 C56 1.34(2) .
C55 C59 1.400(11) .
C56 C57 1.39(2) .
C56 H56A 0.9300 .
C57 C58 1.449(18) .
C57 H57A 0.9300 .
C58 H58A 0.9300 .
C59 C60 1.402(13) .
O5 O13W 2.727(6) 1_455
O7 O1W 2.739(5) 1_565
O15 O7W 2.692(9) 2_765
O16 O10W 2.807(7) 1_545
O17 O3W 2.735(5) 1_655
O1W O9W 2.730(6) .
O1W O3W 2.768(5) .
O2W O7W 2.770(7) 2_665
O5W O13W 2.686(6) .
O5W O11W 2.753(6) .
O7W O8W 2.581(13) 2_765
O8W O11W 2.727(9) .
O9W O14W 2.55(3) 1_545
O9W O10W 2.768(8) 1_545
O14W O14W 2.76(4) 2_676
