Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002

data_global #  *** Added by check_cif

_journal_coden_Cambridge      186

loop_
_publ_author_name
_publ_author_address

'Randolf D. Kohn'
;       
Department of Chemistry
University of Bath
Bath, BA2 7AY
United Kingdom
;
'Zhida Pan'
;       
Department of Chemistry
University of Bath
Bath, BA2 7AY
United Kingdom
;
'Gabriele I. Kociok-Kohn'
;       
Department of Chemistry
University of Bath
Bath, BA2 7AY
United Kingdom
;
'Mary F. Mahon'
;       
Department of Chemistry
University of Bath
Bath, BA2 7AY
United Kingdom
;

_publ_contact_author_name     	'Dr Randolf Kohn'  
_publ_contact_author_address 
;
Department of Chemistry
University of Bath
Claverton Down
Bath
BA2 7AY
UK
;

_publ_contact_author_phone        '# 44 1225 323305'
_publ_contact_author_fax          '# 44 1225 826231'
_publ_contact_author_email        'R.D.KOHN@BATH.AC.UK'
_publ_requested_journal           'Dalton Transaction'


#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
New sandwich complexes of Praseodymium(III) containing 
triazacyclohexane ligands
;


#============================================================================== 

data_pan1

_database_code_CSD	175383


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
'C15 H30 F9 N6 O9 Pr S3'
_chemical_formula_sum
'C15 H30 F9 N6 O9 Pr S3'
_chemical_formula_weight          846.54

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'
'F'  'F'   0.0171   0.0103
'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'

_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    'P n a 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                    14.7680(2)
_cell_length_b                    13.3330(2)
_cell_length_c                    15.1600(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2985.03(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     17215
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48

_exptl_crystal_description        'irregular shape'
_exptl_crystal_colour             'pale green'
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.884
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1688
_exptl_absorpt_coefficient_mu     1.951
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   0.6412
_exptl_absorpt_correction_T_max   0.8288
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71070
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius Kappa CCD'
_diffrn_measurement_method        '\f-rotation'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             28951
_diffrn_reflns_av_R_equivalents   0.0410
_diffrn_reflns_av_sigmaI/netI     0.0336
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.07
_diffrn_reflns_theta_max          27.48
_reflns_number_total              6651
_reflns_number_gt                 5837
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        
'Collect, Nonius program suite version 1.9 (1997)'
_computing_cell_refinement        
'Collect, Nonius program suite version 1.9 (1997)'
_computing_data_reduction         
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution     
; 
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
(1999) J. Appl. Cryst. 32, 115-119.
;

_computing_structure_refinement   
;
SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick,
Institut f. Anorg. Chemie der Universitat, Tammanstrasse 4, 
D-3400 Gottingen, Germany, 1998.
;

_computing_molecular_graphics     
'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material   'SHELX97-2, G. M. Sheldrick' 

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+0.6695P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.020(6)
_refine_ls_number_reflns          6651
_refine_ls_number_parameters      388
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0275
_refine_ls_R_factor_gt            0.0214
_refine_ls_wR_factor_ref          0.0476
_refine_ls_wR_factor_gt           0.0453
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.054
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000

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
Pr Pr 0.706176(7) 0.003829(8) 0.271746(15) 0.01051(4) Uani 1 1 d . . .
C1 C 0.67570(17) 0.1656(2) 0.42617(17) 0.0189(6) Uani 1 1 d . . .
H1A H 0.6567 0.1216 0.4754 0.023 Uiso 1 1 calc R . .
H1B H 0.6758 0.2360 0.4470 0.023 Uiso 1 1 calc R . .
N1 N 0.76624(15) 0.13672(17) 0.39389(12) 0.0158(5) Uani 1 1 d . . .
C11 C 0.83234(18) 0.1358(2) 0.46740(18) 0.0246(6) Uani 1 1 d . . .
H11A H 0.8132 0.0870 0.5119 0.037 Uiso 1 1 calc R . .
H11B H 0.8354 0.2027 0.4941 0.037 Uiso 1 1 calc R . .
H11C H 0.8922 0.1172 0.4448 0.037 Uiso 1 1 calc R . .
C2 C 0.79464(17) 0.2097(2) 0.32611(17) 0.0174(6) Uani 1 1 d . . .
H2A H 0.7912 0.2789 0.3494 0.021 Uiso 1 1 calc R . .
H2B H 0.8576 0.1962 0.3070 0.021 Uiso 1 1 calc R . .
N2 N 0.73164(14) 0.19648(15) 0.25252(12) 0.0156(5) Uani 1 1 d . . .
C21 C 0.7603(2) 0.2495(2) 0.17224(18) 0.0269(6) Uani 1 1 d . . .
H21A H 0.7161 0.2376 0.1252 0.040 Uiso 1 1 calc R . .
H21B H 0.8198 0.2246 0.1537 0.040 Uiso 1 1 calc R . .
H21C H 0.7642 0.3216 0.1843 0.040 Uiso 1 1 calc R . .
C3 C 0.63962(16) 0.22594(16) 0.28069(19) 0.0206(5) Uani 1 1 d . . .
H3A H 0.5966 0.2217 0.2307 0.025 Uiso 1 1 calc R . .
H3B H 0.6394 0.2954 0.3038 0.025 Uiso 1 1 calc R . .
N3 N 0.61481(14) 0.15380(15) 0.35069(13) 0.0173(5) Uani 1 1 d . . .
C31 C 0.51984(17) 0.1687(2) 0.37766(19) 0.0261(6) Uani 1 1 d . . .
H31A H 0.4802 0.1604 0.3263 0.039 Uiso 1 1 calc R . .
H31B H 0.5124 0.2363 0.4018 0.039 Uiso 1 1 calc R . .
H31C H 0.5038 0.1191 0.4228 0.039 Uiso 1 1 calc R . .
C4 C 0.77886(18) -0.2106(2) 0.32312(17) 0.0195(6) Uani 1 1 d . . .
H4A H 0.8384 -0.2066 0.2933 0.023 Uiso 1 1 calc R . .
H4B H 0.7722 -0.2780 0.3497 0.023 Uiso 1 1 calc R . .
N4 N 0.77055(15) -0.13155(17) 0.39140(13) 0.0163(5) Uani 1 1 d . . .
C41 C 0.84720(19) -0.1387(2) 0.45396(18) 0.0253(6) Uani 1 1 d . . .
H41A H 0.9043 -0.1306 0.4219 0.038 Uiso 1 1 calc R . .
H41B H 0.8462 -0.2044 0.4829 0.038 Uiso 1 1 calc R . .
H41C H 0.8418 -0.0858 0.4985 0.038 Uiso 1 1 calc R . .
C5 C 0.68397(19) -0.1442(2) 0.43829(16) 0.0201(6) Uani 1 1 d . . .
H5A H 0.6790 -0.2128 0.4628 0.024 Uiso 1 1 calc R . .
H5B H 0.6790 -0.0954 0.4873 0.024 Uiso 1 1 calc R . .
N5 N 0.61299(14) -0.12638(15) 0.37238(14) 0.0180(5) Uani 1 1 d . . .
C51 C 0.52329(19) -0.1253(2) 0.41425(19) 0.0320(7) Uani 1 1 d . . .
H51A H 0.4768 -0.1138 0.3693 0.048 Uiso 1 1 calc R . .
H51B H 0.5209 -0.0714 0.4582 0.048 Uiso 1 1 calc R . .
H51C H 0.5124 -0.1899 0.4432 0.048 Uiso 1 1 calc R . .
C6 C 0.61830(19) -0.20542(19) 0.30508(16) 0.0221(6) Uani 1 1 d . . .
H6A H 0.6155 -0.2726 0.3328 0.027 Uiso 1 1 calc R . .
H6B H 0.5678 -0.1992 0.2625 0.027 Uiso 1 1 calc R . .
N6 N 0.70549(13) -0.19081(15) 0.26071(16) 0.0183(5) Uani 1 1 d . . .
C61 C 0.71116(19) -0.2509(2) 0.17918(18) 0.0310(7) Uani 1 1 d . . .
H61A H 0.6605 -0.2337 0.1403 0.047 Uiso 1 1 calc R . .
H61B H 0.7083 -0.3224 0.1940 0.047 Uiso 1 1 calc R . .
H61C H 0.7684 -0.2366 0.1491 0.047 Uiso 1 1 calc R . .
S1 S 0.47886(4) 0.02007(5) 0.15339(5) 0.01883(14) Uani 1 1 d . . .
O1 O 0.55096(13) -0.00286(12) 0.21669(14) 0.0235(5) Uani 1 1 d . . .
O2 O 0.46410(11) 0.12541(13) 0.14161(14) 0.0273(4) Uani 1 1 d . . .
O3 O 0.47935(14) -0.04214(16) 0.07645(12) 0.0321(5) Uani 1 1 d . . .
C7 C 0.37785(19) -0.0236(2) 0.2108(2) 0.0270(6) Uani 1 1 d . . .
F1 F 0.38505(10) -0.12109(12) 0.22986(12) 0.0387(4) Uani 1 1 d . . .
F2 F 0.36248(12) 0.02576(14) 0.28423(14) 0.0447(5) Uani 1 1 d . . .
F3 F 0.30553(12) -0.01260(12) 0.15851(16) 0.0362(5) Uani 1 1 d . . .
S2 S 0.70572(4) -0.00021(4) 0.02063(5) 0.01664(15) Uani 1 1 d . . .
O4 O 0.72689(16) -0.00466(13) 0.11495(14) 0.0269(5) Uani 1 1 d . . .
O5 O 0.66924(13) -0.09167(14) -0.01386(12) 0.0288(5) Uani 1 1 d . . .
O6 O 0.66379(13) 0.09178(15) -0.00502(13) 0.0311(5) Uani 1 1 d . . .
C8 C 0.8183(2) 0.00621(18) -0.0295(2) 0.0242(6) Uani 1 1 d . . .
F4 F 0.80988(15) 0.01326(14) -0.11681(14) 0.0448(6) Uani 1 1 d . . .
F5 F 0.86587(11) -0.07496(13) -0.01174(11) 0.0365(4) Uani 1 1 d . . .
F6 F 0.86370(11) 0.08582(12) -0.00122(11) 0.0364(4) Uani 1 1 d . . .
S3 S 0.96494(4) -0.00641(4) 0.26718(7) 0.02030(14) Uani 1 1 d . . .
O7 O 0.86885(13) 0.00338(12) 0.24470(13) 0.0232(5) Uani 1 1 d . . .
O8 O 0.99256(13) -0.10705(15) 0.28058(19) 0.0492(6) Uani 1 1 d . . .
O9 O 0.99487(14) 0.06715(18) 0.32829(14) 0.0420(6) Uani 1 1 d . . .
C9 C 1.0229(2) 0.0296(3) 0.1660(2) 0.0333(7) Uani 1 1 d . . .
F7 F 0.99880(13) 0.12264(16) 0.14127(15) 0.0577(5) Uani 1 1 d . . .
F8 F 1.00569(15) -0.03107(19) 0.10011(13) 0.0590(6) Uani 1 1 d . . .
F9 F 1.11214(12) 0.02938(16) 0.17936(12) 0.0466(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pr 0.00962(6) 0.01088(6) 0.01102(6) -0.00043(8) -0.00025(8) -0.00006(5)
C1 0.0186(14) 0.0199(14) 0.0183(13) -0.0056(11) 0.0023(11) 0.0020(11)
N1 0.0152(11) 0.0195(12) 0.0126(11) -0.0012(8) 0.0017(8) 0.0001(10)
C11 0.0283(16) 0.0292(16) 0.0162(12) -0.0042(12) -0.0060(12) 0.0010(12)
C2 0.0221(15) 0.0137(13) 0.0163(14) -0.0026(11) 0.0000(10) -0.0022(10)
N2 0.0165(10) 0.0148(10) 0.0153(13) 0.0011(8) -0.0011(8) -0.0009(8)
C21 0.0330(16) 0.0237(15) 0.0238(14) 0.0076(11) 0.0024(12) -0.0057(13)
C3 0.0207(12) 0.0122(11) 0.0288(14) 0.0000(13) -0.0001(13) 0.0045(9)
N3 0.0138(11) 0.0158(11) 0.0224(11) -0.0003(8) 0.0015(9) 0.0016(9)
C31 0.0192(15) 0.0240(15) 0.0351(15) -0.0029(12) 0.0066(12) 0.0041(12)
C4 0.0261(15) 0.0136(13) 0.0188(14) 0.0019(11) -0.0015(11) 0.0021(11)
N4 0.0169(12) 0.0171(12) 0.0151(12) 0.0005(8) -0.0019(8) -0.0010(9)
C41 0.0250(15) 0.0279(16) 0.0229(14) 0.0049(12) -0.0107(12) -0.0010(12)
C5 0.0255(14) 0.0201(14) 0.0147(13) 0.0027(10) -0.0003(11) -0.0024(11)
N5 0.0173(11) 0.0200(11) 0.0168(10) 0.0021(9) 0.0011(9) -0.0023(9)
C51 0.0244(15) 0.0445(19) 0.0270(15) 0.0094(14) 0.0036(12) -0.0045(14)
C6 0.0280(15) 0.0142(13) 0.0241(13) 0.0000(10) -0.0063(11) -0.0048(11)
N6 0.0255(11) 0.0141(10) 0.0154(13) -0.0020(10) -0.0009(9) 0.0018(8)
C61 0.0455(19) 0.0254(16) 0.0222(14) -0.0116(12) -0.0083(12) 0.0127(13)
S1 0.0132(3) 0.0239(3) 0.0194(3) 0.0003(3) -0.0011(3) -0.0013(3)
O1 0.0133(9) 0.0301(12) 0.0272(11) 0.0032(8) -0.0022(9) -0.0014(7)
O2 0.0252(10) 0.0199(10) 0.0366(10) 0.0045(9) -0.0009(9) -0.0003(8)
O3 0.0338(12) 0.0391(13) 0.0234(11) -0.0104(9) 0.0000(9) -0.0028(10)
C7 0.0181(15) 0.0321(16) 0.0309(16) 0.0050(13) -0.0027(13) -0.0026(13)
F1 0.0312(10) 0.0321(9) 0.0528(10) 0.0164(8) -0.0072(8) -0.0115(8)
F2 0.0308(9) 0.0654(12) 0.0379(13) -0.0075(11) 0.0183(10) -0.0087(8)
F3 0.0159(8) 0.0374(11) 0.0554(14) 0.0082(9) -0.0110(9) -0.0044(7)
S2 0.0143(3) 0.0227(4) 0.0130(3) -0.0006(2) 0.0002(2) 0.0003(3)
O4 0.0291(11) 0.0390(13) 0.0126(10) -0.0009(7) 0.0012(9) -0.0002(9)
O5 0.0256(11) 0.0324(12) 0.0285(11) -0.0075(9) -0.0003(8) -0.0104(9)
O6 0.0221(11) 0.0317(12) 0.0394(12) 0.0036(9) -0.0046(9) 0.0100(9)
C8 0.0218(13) 0.0309(17) 0.0199(15) -0.0008(11) 0.0002(13) -0.0036(11)
F4 0.0373(11) 0.0782(16) 0.0188(10) 0.0040(9) 0.0092(9) -0.0044(10)
F5 0.0230(9) 0.0351(10) 0.0512(11) -0.0056(8) 0.0004(8) 0.0088(8)
F6 0.0240(9) 0.0328(10) 0.0524(11) -0.0007(8) -0.0023(8) -0.0099(7)
S3 0.0114(3) 0.0265(3) 0.0229(4) 0.0027(3) 0.0003(4) 0.0033(2)
O7 0.0121(9) 0.0236(10) 0.0338(13) 0.0003(7) 0.0030(8) 0.0016(7)
O8 0.0300(11) 0.0362(12) 0.0813(18) 0.0228(14) 0.0095(14) 0.0139(9)
O9 0.0230(11) 0.0695(17) 0.0334(12) -0.0219(12) -0.0034(9) 0.0001(11)
C9 0.0186(15) 0.0533(19) 0.0279(18) 0.0005(15) 0.0012(13) 0.0015(15)
F7 0.0467(12) 0.0656(14) 0.0608(12) 0.0331(11) 0.0056(11) -0.0023(10)
F8 0.0408(13) 0.1020(17) 0.0341(11) -0.0280(11) 0.0024(10) -0.0026(13)
F9 0.0136(9) 0.0832(14) 0.0430(12) 0.0018(10) 0.0058(8) -0.0034(9)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr O4 2.399(2) . ?
Pr O7 2.437(2) . ?
Pr O1 2.441(2) . ?
Pr N6 2.600(2) . ?
Pr N2 2.612(2) . ?
Pr N5 2.690(2) . ?
Pr N3 2.693(2) . ?
Pr N1 2.712(2) . ?
Pr N4 2.730(2) . ?
C1 N3 1.464(3) . ?
C1 N1 1.475(3) . ?
N1 C2 1.476(3) . ?
N1 C11 1.482(3) . ?
C2 N2 1.463(3) . ?
N2 C21 1.470(3) . ?
N2 C3 1.478(3) . ?
C3 N3 1.478(3) . ?
N3 C31 1.474(3) . ?
C4 N6 1.462(3) . ?
C4 N4 1.482(3) . ?
N4 C5 1.473(3) . ?
N4 C41 1.480(3) . ?
C5 N5 1.468(3) . ?
N5 C51 1.469(3) . ?
N5 C6 1.469(3) . ?
C6 N6 1.466(3) . ?
N6 C61 1.476(3) . ?
S1 O3 1.431(2) . ?
S1 O2 1.4325(18) . ?
S1 O1 1.466(2) . ?
S1 C7 1.823(3) . ?
C7 F2 1.312(4) . ?
C7 F1 1.336(3) . ?
C7 F3 1.338(3) . ?
S2 O6 1.4279(19) . ?
S2 O5 1.4321(19) . ?
S2 O4 1.465(2) . ?
S2 C8 1.829(3) . ?
C8 F5 1.318(3) . ?
C8 F6 1.327(3) . ?
C8 F4 1.333(4) . ?
S3 O8 1.417(2) . ?
S3 O9 1.420(2) . ?
S3 O7 1.465(2) . ?
S3 C9 1.820(3) . ?
C9 F8 1.310(4) . ?
C9 F9 1.334(3) . ?
C9 F7 1.344(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
_geom_angle_publ_flag
O4 Pr O7 72.99(7) . . ?
O4 Pr O1 77.24(8) . . ?
O7 Pr O1 150.23(7) . . ?
O4 Pr N6 83.67(7) . . ?
O7 Pr N6 89.46(6) . . ?
O1 Pr N6 86.44(6) . . ?
O4 Pr N2 85.27(6) . . ?
O7 Pr N2 80.89(6) . . ?
O1 Pr N2 97.64(6) . . ?
N6 Pr N2 167.06(7) . . ?
O4 Pr N5 126.63(6) . . ?
O7 Pr N5 126.74(6) . . ?
O1 Pr N5 71.94(6) . . ?
N6 Pr N5 52.44(7) . . ?
N2 Pr N5 140.49(6) . . ?
O4 Pr N3 122.63(6) . . ?
O7 Pr N3 124.79(6) . . ?
O1 Pr N3 73.06(6) . . ?
N6 Pr N3 140.14(7) . . ?
N2 Pr N3 52.53(6) . . ?
N5 Pr N3 88.33(7) . . ?
O4 Pr N1 131.73(6) . . ?
O7 Pr N1 78.12(6) . . ?
O1 Pr N1 124.37(6) . . ?
N6 Pr N1 134.20(7) . . ?
N2 Pr N1 52.17(6) . . ?
N5 Pr N1 101.64(6) . . ?
N3 Pr N1 51.34(6) . . ?
O4 Pr N4 125.64(6) . . ?
O7 Pr N4 76.52(6) . . ?
O1 Pr N4 122.01(6) . . ?
N6 Pr N4 52.00(7) . . ?
N2 Pr N4 132.39(6) . . ?
N5 Pr N4 51.29(6) . . ?
N3 Pr N4 111.73(6) . . ?
N1 Pr N4 82.21(7) . . ?
N3 C1 N1 105.63(19) . . ?
C1 N1 C2 108.5(2) . . ?
C1 N1 C11 110.5(2) . . ?
C2 N1 C11 110.0(2) . . ?
C1 N1 Pr 95.78(14) . . ?
C2 N1 Pr 92.76(13) . . ?
C11 N1 Pr 136.37(16) . . ?
N2 C2 N1 105.72(19) . . ?
C2 N2 C21 113.0(2) . . ?
C2 N2 C3 109.42(19) . . ?
C21 N2 C3 112.1(2) . . ?
C2 N2 Pr 97.15(14) . . ?
C21 N2 Pr 127.36(15) . . ?
C3 N2 Pr 95.55(12) . . ?
N2 C3 N3 105.22(17) . . ?
C1 N3 C31 110.7(2) . . ?
C1 N3 C3 109.8(2) . . ?
C31 N3 C3 110.33(19) . . ?
C1 N3 Pr 96.87(14) . . ?
C31 N3 Pr 134.41(16) . . ?
C3 N3 Pr 92.29(13) . . ?
N6 C4 N4 105.2(2) . . ?
C5 N4 C41 110.3(2) . . ?
C5 N4 C4 109.1(2) . . ?
C41 N4 C4 109.8(2) . . ?
C5 N4 Pr 95.40(14) . . ?
C41 N4 Pr 137.28(17) . . ?
C4 N4 Pr 91.99(13) . . ?
N5 C5 N4 105.85(19) . . ?
C5 N5 C51 110.6(2) . . ?
C5 N5 C6 108.6(2) . . ?
C51 N5 C6 110.8(2) . . ?
C5 N5 Pr 97.19(14) . . ?
C51 N5 Pr 134.43(17) . . ?
C6 N5 Pr 92.39(14) . . ?
N6 C6 N5 105.7(2) . . ?
C4 N6 C6 109.3(2) . . ?
C4 N6 C61 113.7(2) . . ?
C6 N6 C61 111.2(2) . . ?
C4 N6 Pr 97.78(14) . . ?
C6 N6 Pr 96.12(14) . . ?
C61 N6 Pr 126.57(17) . . ?
O3 S1 O2 117.86(13) . . ?
O3 S1 O1 114.15(12) . . ?
O2 S1 O1 113.37(11) . . ?
O3 S1 C7 102.04(13) . . ?
O2 S1 C7 104.35(12) . . ?
O1 S1 C7 102.43(13) . . ?
S1 O1 Pr 153.96(12) . . ?
F2 C7 F1 108.6(3) . . ?
F2 C7 F3 108.0(2) . . ?
F1 C7 F3 107.3(2) . . ?
F2 C7 S1 112.8(2) . . ?
F1 C7 S1 110.4(2) . . ?
F3 C7 S1 109.6(2) . . ?
O6 S2 O5 117.96(14) . . ?
O6 S2 O4 113.15(12) . . ?
O5 S2 O4 113.71(11) . . ?
O6 S2 C8 103.94(12) . . ?
O5 S2 C8 103.30(12) . . ?
O4 S2 C8 102.32(14) . . ?
S2 O4 Pr 159.71(14) . . ?
F5 C8 F6 108.7(3) . . ?
F5 C8 F4 108.1(2) . . ?
F6 C8 F4 108.1(2) . . ?
F5 C8 S2 111.19(19) . . ?
F6 C8 S2 111.3(2) . . ?
F4 C8 S2 109.3(2) . . ?
O8 S3 O9 118.10(16) . . ?
O8 S3 O7 113.35(11) . . ?
O9 S3 O7 113.07(12) . . ?
O8 S3 C9 103.60(15) . . ?
O9 S3 C9 102.79(14) . . ?
O7 S3 C9 103.63(13) . . ?
S3 O7 Pr 156.31(13) . . ?
F8 C9 F9 107.8(2) . . ?
F8 C9 F7 107.8(3) . . ?
F9 C9 F7 107.8(3) . . ?
F8 C9 S3 112.9(2) . . ?
F9 C9 S3 109.6(2) . . ?
F7 C9 S3 110.8(2) . . ?

_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.395
_refine_diff_density_min   -0.609
_refine_diff_density_rms    0.070
#==============================================================================
_eof # End of Crystallographic Information File# 1. SUBMISSION DETAILS


#============================================================================== 

data_pan3

_database_code_CSD	175384


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
'C30.50 H54 F21 N7 O21 Pr2 S7'
_chemical_formula_sum
'C30.50 H54 F21 N7 O21 Pr2 S7'
_chemical_formula_weight          1760.05

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'
'F'  'F'   0.0171   0.0103
'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'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'P 1 21 /n 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    10.42700(10)
_cell_length_b                    54.2090(4)
_cell_length_c                    11.19800(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.7190(4)
_cell_angle_gamma                 90.00
_cell_volume                      6272.17(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     52107
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       25.03

_exptl_crystal_description        'irregular shape'
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.864
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3492
_exptl_absorpt_coefficient_mu     1.901
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   0.5559
_exptl_absorpt_correction_T_max   0.7023
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71070
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius Kappa CCD'
_diffrn_measurement_method        '\f-rotation'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             24339
_diffrn_reflns_av_R_equivalents   0.0497
_diffrn_reflns_av_sigmaI/netI     0.0562
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -64
_diffrn_reflns_limit_k_max        64
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          3.13
_diffrn_reflns_theta_max          25.03
_reflns_number_total              9182
_reflns_number_gt                 7191
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        
'Collect, Nonius program suite version 1.9 (1997)'
_computing_cell_refinement
'Collect, Nonius program suite version 1.9 (1997)'
_computing_data_reduction         
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution     
'SHELXS97-2 (Sheldrick, 1998)'
_computing_structure_refinement   
;
SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick,
Institut f. Anorg. Chemie der Universitat, Tammanstrasse 4, 
D-3400 Gottingen, Germany, 1998.
;
_computing_molecular_graphics     
'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material   'SHELX97-2, G. M. Sheldrick'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+45.9105P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          9182
_refine_ls_number_parameters      766
_refine_ls_number_restraints      12
_refine_ls_R_factor_all           0.0805
_refine_ls_R_factor_gt            0.0577
_refine_ls_wR_factor_ref          0.1388
_refine_ls_wR_factor_gt           0.1283
_refine_ls_goodness_of_fit_ref    1.050
_refine_ls_restrained_S_all       1.052
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000

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 0.96314(4) 0.186720(8) 0.86602(4) 0.02703(13) Uani 1 1 d . . .
C1 C 0.7875(8) 0.23423(15) 0.8433(8) 0.040(2) Uani 1 1 d . . .
H1A H 0.7308 0.2463 0.8767 0.048 Uiso 1 1 calc R . .
H1B H 0.7933 0.2386 0.7583 0.048 Uiso 1 1 calc R . .
N1 N 0.9176(6) 0.23394(12) 0.9148(6) 0.0350(16) Uani 1 1 d . . .
C11 C 0.9874(10) 0.25750(16) 0.9002(8) 0.051(2) Uani 1 1 d . . .
H11A H 0.9404 0.2712 0.9337 0.061 Uiso 1 1 calc R . .
H11B H 0.9875 0.2608 0.8132 0.061 Uiso 1 1 calc R . .
C12 C 1.1244(10) 0.25721(19) 0.9614(9) 0.062(3) Uani 1 1 d . . .
H12A H 1.1656 0.2731 0.9487 0.094 Uiso 1 1 calc R . .
H12B H 1.1722 0.2439 0.9275 0.094 Uiso 1 1 calc R . .
H12C H 1.1251 0.2544 1.0479 0.094 Uiso 1 1 calc R . .
C2 C 0.9005(8) 0.22964(14) 1.0410(7) 0.0362(19) Uani 1 1 d . . .
H2A H 0.8402 0.2419 1.0679 0.043 Uiso 1 1 calc R . .
H2B H 0.9845 0.2309 1.0936 0.043 Uiso 1 1 calc R . .
N2 N 0.8471(6) 0.20467(11) 1.0455(5) 0.0301(14) Uani 1 1 d . . .
C21 C 0.8530(8) 0.19561(15) 1.1734(6) 0.0347(19) Uani 1 1 d . . .
H21A H 0.8166 0.1787 1.1715 0.042 Uiso 1 1 calc R . .
H21B H 0.9451 0.1945 1.2087 0.042 Uiso 1 1 calc R . .
C22 C 0.7840(8) 0.21095(17) 1.2548(7) 0.045(2) Uani 1 1 d . . .
H22A H 0.7936 0.2035 1.3352 0.068 Uiso 1 1 calc R . .
H22B H 0.6919 0.2119 1.2226 0.068 Uiso 1 1 calc R . .
H22C H 0.8209 0.2276 1.2601 0.068 Uiso 1 1 calc R . .
C3 C 0.7160(7) 0.20415(15) 0.9767(7) 0.0348(19) Uani 1 1 d . . .
H3A H 0.6749 0.1878 0.9837 0.042 Uiso 1 1 calc R . .
H3B H 0.6604 0.2170 1.0060 0.042 Uiso 1 1 calc R . .
N3 N 0.7364(6) 0.20901(12) 0.8517(5) 0.0337(15) Uani 1 1 d . . .
C31 C 0.6195(8) 0.20390(18) 0.7641(8) 0.047(2) Uani 1 1 d . . .
H31A H 0.5918 0.1867 0.7756 0.056 Uiso 1 1 calc R . .
H31B H 0.6432 0.2052 0.6816 0.056 Uiso 1 1 calc R . .
C32 C 0.5050(9) 0.2210(2) 0.7734(9) 0.065(3) Uani 1 1 d . . .
H32A H 0.4318 0.2160 0.7140 0.097 Uiso 1 1 calc R . .
H32B H 0.5294 0.2380 0.7576 0.097 Uiso 1 1 calc R . .
H32C H 0.4801 0.2198 0.8546 0.097 Uiso 1 1 calc R . .
Pr2 Pr 0.92878(5) 0.081752(9) 0.77659(5) 0.04906(17) Uani 1 1 d . . .
C4 C 0.7330(15) 0.0420(3) 0.6657(19) 0.140(7) Uani 1 1 d . . .
H4A H 0.6691 0.0286 0.6684 0.168 Uiso 1 1 calc R . .
H4B H 0.7409 0.0458 0.5804 0.168 Uiso 1 1 calc R . .
N4 N 0.8581(11) 0.03504(18) 0.7312(12) 0.089(3) Uani 1 1 d . . .
C41 C 0.9155(16) 0.0130(2) 0.6767(15) 0.112(5) Uani 1 1 d . . .
H41A H 0.8587 -0.0014 0.6838 0.135 Uiso 1 1 calc R . .
H41B H 0.9166 0.0162 0.5897 0.135 Uiso 1 1 calc R . .
C42 C 1.0452(17) 0.0069(3) 0.7311(15) 0.121(6) Uani 1 1 d . . .
H42A H 1.0750 -0.0078 0.6918 0.182 Uiso 1 1 calc R . .
H42B H 1.0452 0.0036 0.8171 0.182 Uiso 1 1 calc R . .
H42C H 1.1032 0.0207 0.7212 0.182 Uiso 1 1 calc R . .
C5 C 0.8373(16) 0.0288(2) 0.8537(19) 0.127(6) Uani 1 1 d . . .
H5A H 0.9170 0.0217 0.8986 0.152 Uiso 1 1 calc R . .
H5B H 0.7667 0.0165 0.8524 0.152 Uiso 1 1 calc R . .
N5 N 0.8014(14) 0.0524(2) 0.9128(14) 0.113(4) Uani 1 1 d . . .
C51 C 0.8084(19) 0.0518(2) 1.0512(14) 0.132(7) Uani 1 1 d . . .
H51A H 0.8987 0.0479 1.0851 0.158 Uiso 1 1 calc R . .
H51B H 0.7899 0.0687 1.0782 0.158 Uiso 1 1 calc R . .
C52 C 0.726(2) 0.0354(4) 1.103(2) 0.219(12) Uani 1 1 d . . .
H52A H 0.7422 0.0369 1.1913 0.329 Uiso 1 1 calc R . .
H52B H 0.7446 0.0184 1.0801 0.329 Uiso 1 1 calc R . .
H52C H 0.6359 0.0394 1.0747 0.329 Uiso 1 1 calc R . .
C6 C 0.6795(18) 0.0592(3) 0.859(2) 0.121(6) Uani 1 1 d . . .
H6A H 0.6496 0.0741 0.8984 0.145 Uiso 1 1 calc R . .
H6B H 0.6167 0.0457 0.8653 0.145 Uiso 1 1 calc R . .
N6 N 0.6934(11) 0.0644(2) 0.7284(18) 0.115(5) Uani 1 1 d . . .
C61 C 0.580(2) 0.0749(4) 0.680(2) 0.153(9) Uani 1 1 d . . .
H61A H 0.5694 0.0912 0.7167 0.184 Uiso 1 1 calc R . .
H61B H 0.5064 0.0643 0.6931 0.184 Uiso 1 1 calc R . .
C62 C 0.5867(16) 0.0778(3) 0.542(2) 0.163(10) Uani 1 1 d . . .
H62A H 0.5075 0.0858 0.5035 0.245 Uiso 1 1 calc R . .
H62B H 0.5945 0.0615 0.5058 0.245 Uiso 1 1 calc R . .
H62C H 0.6619 0.0879 0.5298 0.245 Uiso 1 1 calc R . .
S1 S 1.0702(2) 0.21584(4) 0.65691(18) 0.0385(5) Uani 1 1 d . . .
O1 O 0.9361(5) 0.20822(11) 0.6588(5) 0.0413(14) Uani 1 1 d . . .
O2 O 1.0911(7) 0.24060(12) 0.6220(6) 0.0642(19) Uani 1 1 d . . .
O3 O 1.1461(5) 0.20702(11) 0.7679(5) 0.0401(14) Uani 1 1 d . . .
C10 C 1.1237(9) 0.19705(19) 0.5376(8) 0.047(2) Uani 1 1 d . . .
F1 F 1.0550(5) 0.20196(13) 0.4339(4) 0.0718(17) Uani 1 1 d . . .
F2 F 1.1161(7) 0.17362(11) 0.5603(5) 0.0738(17) Uani 1 1 d . . .
F3 F 1.2466(5) 0.20206(13) 0.5282(5) 0.0760(18) Uani 1 1 d . . .
S2 S 1.2081(2) 0.19210(4) 1.14988(19) 0.0414(5) Uani 1 1 d . . .
O4 O 1.1342(5) 0.19170(11) 1.0296(5) 0.0446(15) Uani 1 1 d . . .
O5 O 1.1945(6) 0.21461(11) 1.2129(5) 0.0495(16) Uani 1 1 d . . .
O6 O 1.1978(7) 0.16965(13) 1.2160(6) 0.0638(19) Uani 1 1 d . . .
C20 C 1.3748(10) 0.1925(2) 1.1186(11) 0.069(3) Uani 1 1 d . . .
F4 F 1.4553(5) 0.19089(14) 1.2214(6) 0.096(2) Uani 1 1 d . . .
F5 F 1.3999(5) 0.17389(15) 1.0498(7) 0.105(3) Uani 1 1 d . . .
F6 F 1.3995(6) 0.21301(17) 1.0666(7) 0.104(3) Uani 1 1 d . . .
S3 S 0.8646(2) 0.12716(4) 1.02601(19) 0.0398(5) Uani 1 1 d . . .
O7 O 0.8827(6) 0.15168(10) 0.9809(5) 0.0477(15) Uani 1 1 d . . .
O8 O 0.9386(7) 0.12146(16) 1.1378(6) 0.082(2) Uani 1 1 d . . .
O9 O 0.8641(6) 0.10828(11) 0.9347(6) 0.0586(18) Uani 1 1 d . . .
C30 C 0.6971(10) 0.1273(2) 1.0561(10) 0.058(3) Uani 1 1 d . . .
F7 F 0.6795(7) 0.14309(13) 1.1411(7) 0.098(2) Uani 1 1 d . . .
F8 F 0.6628(7) 0.10544(13) 1.0888(8) 0.104(3) Uani 1 1 d . . .
F9 F 0.6217(7) 0.13387(19) 0.9619(8) 0.131(3) Uani 1 1 d . . .
S4 S 1.17680(19) 0.13073(4) 0.85344(19) 0.0386(5) Uani 1 1 d . . .
O10 O 1.1069(5) 0.15334(11) 0.8238(5) 0.0479(15) Uani 1 1 d . . .
O11 O 1.2250(7) 0.12734(14) 0.9775(6) 0.0667(19) Uani 1 1 d . . .
O12 O 1.1112(5) 0.10948(11) 0.7956(6) 0.0504(16) Uani 1 1 d . . .
C40 C 1.3174(9) 0.13413(19) 0.7762(9) 0.052(2) Uani 1 1 d . . .
F10 F 1.3958(6) 0.11510(13) 0.8004(7) 0.098(2) Uani 1 1 d . . .
F11 F 1.2851(7) 0.13460(14) 0.6592(6) 0.089(2) Uani 1 1 d . . .
F12 F 1.3808(6) 0.15417(12) 0.8090(6) 0.082(2) Uani 1 1 d . . .
S5 S 0.7576(2) 0.14045(4) 0.65865(19) 0.0408(5) Uani 1 1 d . . .
O13 O 0.8277(6) 0.16051(11) 0.7212(5) 0.0517(16) Uani 1 1 d . . .
O14 O 0.6264(6) 0.13845(14) 0.6726(7) 0.075(2) Uani 1 1 d . . .
O15 O 0.8275(6) 0.11748(11) 0.6689(6) 0.0545(17) Uani 1 1 d . . .
C50 C 0.7637(17) 0.1485(2) 0.5018(11) 0.089(4) Uani 1 1 d . . .
F13 F 0.7022(11) 0.13192(16) 0.4312(6) 0.147(4) Uani 1 1 d . . .
F14 F 0.6944(10) 0.17040(16) 0.4838(7) 0.129(3) Uani 1 1 d . . .
F15 F 0.8743(11) 0.1518(2) 0.4767(7) 0.149(4) Uani 1 1 d . . .
S6 S 1.1638(4) 0.05249(6) 1.0190(3) 0.0856(10) Uani 1 1 d . . .
O16 O 1.0855(8) 0.06060(13) 0.9087(7) 0.079(2) Uani 1 1 d . . .
O17 O 1.1835(9) 0.07127(17) 1.1094(8) 0.096(3) Uani 1 1 d . . .
O18 O 1.1409(9) 0.02711(16) 1.0546(9) 0.107(3) Uani 1 1 d . . .
C60 C 1.296(3) 0.0540(5) 0.9721(16) 0.220(16) Uani 1 1 d . . .
F16 F 1.3603(7) 0.07101(17) 0.9396(8) 0.122(3) Uani 1 1 d . . .
F17 F 1.4016(11) 0.0405(3) 1.0570(14) 0.209(6) Uani 1 1 d . . .
F18 F 1.3177(12) 0.0341(2) 0.8793(14) 0.192(5) Uani 1 1 d . . .
S7 S 1.0383(5) 0.07240(9) 0.4711(4) 0.1219(15) Uani 1 1 d D . .
O19 O 0.9898(10) 0.07308(17) 0.5834(7) 0.103(3) Uani 1 1 d . A .
O20 O 1.127(2) 0.0917(4) 0.444(2) 0.161(10) Uiso 0.563(11) 1 d PD A 1
O21 O 1.066(3) 0.0458(2) 0.468(2) 0.171(10) Uiso 0.563(11) 1 d PD A 1
C70 C 0.9044(15) 0.0698(4) 0.3609(15) 0.109(9) Uiso 0.563(11) 1 d PD A 1
F19 F 0.950(2) 0.0675(4) 0.2578(19) 0.179(9) Uiso 0.563(11) 1 d PD A 1
F20 F 0.8323(18) 0.0512(4) 0.3876(16) 0.154(7) Uiso 0.563(11) 1 d PD A 1
F21 F 0.846(2) 0.0912(4) 0.361(2) 0.185(9) Uiso 0.563(11) 1 d PD A 1
O20A O 0.969(3) 0.0572(5) 0.376(2) 0.143(10) Uiso 0.437(11) 1 d PD A 2
O21A O 1.056(2) 0.0980(2) 0.4286(18) 0.093(7) Uiso 0.437(11) 1 d PD A 2
C70A C 1.1864(14) 0.0577(4) 0.481(2) 0.107(11) Uiso 0.437(11) 1 d PD A 2
F19A F 1.252(2) 0.0712(4) 0.565(2) 0.147(9) Uiso 0.437(11) 1 d PD A 2
F20A F 1.153(3) 0.0354(5) 0.512(2) 0.157(9) Uiso 0.437(11) 1 d PD A 2
F21A F 1.239(3) 0.0586(6) 0.381(2) 0.203(13) Uiso 0.437(11) 1 d PD A 2
N7 N 0.2028(9) 0.11757(17) 0.2314(8) 0.076(3) Uani 1 1 d . . .
H7A H 0.1777 0.1103 0.1588 0.114 Uiso 1 1 calc R . .
H7B H 0.1803 0.1338 0.2272 0.114 Uiso 1 1 calc R . .
H7C H 0.1630 0.1100 0.2890 0.114 Uiso 1 1 calc R . .
C7 C 0.353(2) 0.1152(4) 0.264(2) 0.188(12) Uani 1 1 d . . .
H7D H 0.3819 0.0981 0.2829 0.226 Uiso 1 1 calc R . .
H7E H 0.4015 0.1226 0.2032 0.226 Uiso 1 1 calc R . .
C8 C 0.3523(9) 0.1301(2) 0.3681(12) 0.35(3) Uani 1 1 d . . .
H8A H 0.4408 0.1317 0.4097 0.519 Uiso 1 1 calc R . .
H8B H 0.2975 0.1225 0.4223 0.519 Uiso 1 1 calc R . .
H8C H 0.3183 0.1465 0.3442 0.519 Uiso 1 1 calc R . .
C80 C 0.5624(9) -0.0053(2) 0.4668(12) 0.159(7) Uiso 1 1 d R . .
C81 C 0.5751(9) 0.0026(2) 0.3743(12) 0.154(7) Uiso 1 1 d R . .
C82 C 0.4961(9) 0.0183(2) 0.3239(12) 0.126(11) Uiso 0.50 1 d PR . .
C83 C 0.6069(9) -0.0234(2) 0.6118(12) 0.130(12) Uiso 0.50 1 d PR . .
C84 C 0.6128(9) -0.0184(2) 0.5165(12) 0.106(9) Uiso 0.50 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pr1 0.0265(2) 0.0270(2) 0.0281(2) -0.00047(17) 0.00546(16) -0.00138(18)
C1 0.045(5) 0.032(5) 0.045(5) 0.011(4) 0.012(4) 0.011(4)
N1 0.044(4) 0.026(4) 0.038(4) 0.002(3) 0.013(3) 0.000(3)
C11 0.080(7) 0.026(5) 0.054(6) -0.005(4) 0.034(5) -0.012(5)
C12 0.068(7) 0.061(7) 0.063(6) -0.022(5) 0.027(5) -0.036(6)
C2 0.042(5) 0.026(5) 0.042(5) -0.002(3) 0.013(4) 0.003(4)
N2 0.033(4) 0.028(4) 0.030(3) 0.001(3) 0.010(3) -0.001(3)
C21 0.044(5) 0.039(5) 0.022(4) 0.004(3) 0.010(3) 0.007(4)
C22 0.043(5) 0.055(6) 0.040(5) -0.002(4) 0.011(4) 0.006(4)
C3 0.027(4) 0.034(5) 0.045(5) 0.004(4) 0.013(4) 0.009(4)
N3 0.030(4) 0.038(4) 0.033(4) 0.009(3) 0.006(3) 0.004(3)
C31 0.039(5) 0.057(6) 0.043(5) 0.012(4) -0.003(4) 0.006(4)
C32 0.041(5) 0.088(8) 0.066(7) 0.020(6) 0.006(5) 0.021(6)
Pr2 0.0522(3) 0.0307(3) 0.0665(4) -0.0080(2) 0.0162(3) -0.0080(2)
C4 0.099(12) 0.055(10) 0.26(2) -0.053(11) -0.006(13) -0.029(8)
N4 0.084(8) 0.039(6) 0.145(10) -0.016(6) 0.020(7) -0.015(5)
C41 0.127(13) 0.048(9) 0.162(15) -0.028(8) 0.018(11) -0.006(8)
C42 0.141(15) 0.070(10) 0.157(15) -0.032(9) 0.034(12) 0.030(10)
C5 0.133(14) 0.028(8) 0.24(2) -0.007(9) 0.088(14) -0.012(8)
N5 0.125(11) 0.040(7) 0.188(14) 0.011(7) 0.078(10) -0.008(7)
C51 0.229(19) 0.058(9) 0.138(13) 0.037(8) 0.129(14) 0.016(10)
C52 0.22(2) 0.19(2) 0.27(3) 0.11(2) 0.14(2) -0.010(19)
C6 0.115(15) 0.048(10) 0.21(2) 0.002(10) 0.053(14) -0.032(9)
N6 0.051(7) 0.044(7) 0.246(18) -0.029(8) 0.006(9) -0.005(5)
C61 0.122(17) 0.16(2) 0.19(2) -0.074(17) 0.063(16) -0.074(15)
C62 0.094(12) 0.059(10) 0.31(3) -0.010(13) -0.081(16) -0.004(8)
S1 0.0454(12) 0.0387(13) 0.0332(12) 0.0008(9) 0.0117(9) -0.0102(10)
O1 0.034(3) 0.056(4) 0.037(3) 0.013(3) 0.013(2) -0.002(3)
O2 0.098(5) 0.039(4) 0.062(4) 0.005(3) 0.036(4) -0.013(4)
O3 0.034(3) 0.052(4) 0.035(3) -0.003(3) 0.006(2) -0.014(3)
C10 0.050(6) 0.059(7) 0.033(5) -0.008(4) 0.010(4) -0.007(5)
F1 0.068(4) 0.118(5) 0.030(3) -0.006(3) 0.009(3) -0.004(4)
F2 0.120(5) 0.045(4) 0.061(4) -0.012(3) 0.030(3) -0.008(3)
F3 0.047(3) 0.120(6) 0.065(4) -0.016(4) 0.025(3) -0.008(3)
S2 0.0334(11) 0.0544(15) 0.0357(12) -0.0114(10) 0.0015(9) -0.0041(10)
O4 0.037(3) 0.061(4) 0.034(3) -0.011(3) -0.001(3) -0.002(3)
O5 0.051(4) 0.052(4) 0.046(4) -0.022(3) 0.010(3) -0.008(3)
O6 0.071(5) 0.061(5) 0.056(4) 0.007(3) -0.005(3) 0.005(4)
C20 0.040(6) 0.082(9) 0.085(8) -0.032(7) 0.007(6) -0.008(6)
F4 0.040(3) 0.139(7) 0.101(5) -0.043(4) -0.022(3) 0.002(4)
F5 0.044(3) 0.141(7) 0.131(6) -0.087(5) 0.021(4) -0.004(4)
F6 0.067(4) 0.125(7) 0.130(6) -0.008(5) 0.045(4) -0.031(5)
S3 0.0422(12) 0.0363(13) 0.0427(12) 0.0059(9) 0.0123(10) -0.0019(10)
O7 0.068(4) 0.034(4) 0.048(4) 0.000(3) 0.032(3) 0.002(3)
O8 0.069(5) 0.105(7) 0.067(5) 0.035(4) -0.007(4) 0.000(5)
O9 0.069(4) 0.035(4) 0.079(5) -0.010(3) 0.038(4) -0.015(3)
C30 0.052(6) 0.055(7) 0.069(7) 0.002(5) 0.017(6) -0.008(5)
F7 0.096(5) 0.082(5) 0.133(6) -0.037(4) 0.074(5) -0.025(4)
F8 0.096(5) 0.059(5) 0.173(7) 0.000(4) 0.079(5) -0.027(4)
F9 0.047(4) 0.212(10) 0.129(7) 0.030(7) -0.005(4) 0.011(5)
S4 0.0311(11) 0.0377(13) 0.0483(13) -0.0029(9) 0.0099(9) -0.0002(9)
O10 0.043(3) 0.036(4) 0.068(4) -0.001(3) 0.017(3) 0.010(3)
O11 0.071(5) 0.081(5) 0.047(4) 0.007(3) 0.002(3) 0.004(4)
O12 0.043(4) 0.038(4) 0.073(4) -0.008(3) 0.017(3) -0.008(3)
C40 0.046(6) 0.049(7) 0.065(7) -0.002(5) 0.019(5) 0.005(5)
F10 0.057(4) 0.073(5) 0.176(7) 0.013(5) 0.056(4) 0.023(4)
F11 0.092(5) 0.117(6) 0.067(4) -0.010(4) 0.041(4) -0.002(4)
F12 0.057(4) 0.072(5) 0.128(6) -0.021(4) 0.044(4) -0.027(3)
S5 0.0403(12) 0.0396(13) 0.0401(12) 0.0034(9) -0.0033(10) -0.0100(10)
O13 0.054(4) 0.038(4) 0.056(4) -0.009(3) -0.017(3) -0.005(3)
O14 0.044(4) 0.075(6) 0.107(6) 0.010(4) 0.011(4) -0.009(4)
O15 0.054(4) 0.037(4) 0.068(4) -0.004(3) -0.006(3) -0.002(3)
C50 0.134(12) 0.060(9) 0.061(8) 0.008(6) -0.024(8) -0.045(8)
F13 0.240(11) 0.135(7) 0.053(4) -0.011(4) -0.029(5) -0.092(7)
F14 0.181(9) 0.102(7) 0.089(5) 0.051(5) -0.042(5) -0.036(6)
F15 0.187(10) 0.182(10) 0.093(6) -0.013(6) 0.078(6) -0.097(9)
S6 0.105(3) 0.056(2) 0.102(3) 0.0163(17) 0.036(2) 0.0228(18)
O16 0.099(6) 0.056(5) 0.081(5) 0.023(4) 0.007(5) 0.017(4)
O17 0.119(7) 0.082(6) 0.087(6) -0.018(5) 0.019(5) 0.018(5)
O18 0.131(8) 0.060(6) 0.139(8) 0.037(5) 0.050(6) 0.007(5)
C60 0.27(3) 0.27(3) 0.093(12) 0.110(16) -0.047(15) -0.24(2)
F16 0.085(5) 0.118(7) 0.174(8) 0.027(6) 0.057(5) 0.016(5)
F17 0.136(9) 0.244(14) 0.250(14) 0.079(12) 0.033(9) 0.102(9)
F18 0.142(9) 0.196(13) 0.252(15) -0.068(11) 0.078(10) 0.010(8)
S7 0.132(4) 0.115(4) 0.123(3) -0.058(3) 0.035(3) -0.009(3)
O19 0.146(8) 0.101(7) 0.068(5) 0.003(5) 0.042(5) -0.021(6)
N7 0.082(7) 0.072(7) 0.065(6) -0.005(5) -0.025(5) 0.008(5)
C7 0.19(2) 0.112(15) 0.22(2) -0.043(14) -0.142(18) 0.019(13)
C8 0.35(5) 0.21(4) 0.43(6) 0.17(4) -0.14(5) -0.03(3)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O4 2.394(5) . ?
Pr1 O10 2.436(5) . ?
Pr1 O13 2.455(5) . ?
Pr1 O7 2.502(6) . ?
Pr1 O3 2.573(5) . ?
Pr1 O1 2.579(5) . ?
Pr1 N3 2.640(6) . ?
Pr1 N2 2.665(6) . ?
Pr1 N1 2.674(6) . ?
Pr1 S1 3.150(2) . ?
C1 N3 1.474(10) . ?
C1 N1 1.480(10) . ?
N1 C2 1.466(10) . ?
N1 C11 1.490(10) . ?
C11 C12 1.499(13) . ?
C2 N2 1.468(10) . ?
N2 C3 1.477(9) . ?
N2 C21 1.507(9) . ?
C21 C22 1.489(11) . ?
C3 N3 1.467(10) . ?
N3 C31 1.485(10) . ?
C31 C32 1.525(12) . ?
Pr2 O16 2.350(7) . ?
Pr2 O19 2.383(8) . ?
Pr2 O12 2.411(6) . ?
Pr2 O9 2.445(6) . ?
Pr2 O15 2.445(6) . ?
Pr2 N6 2.616(11) . ?
Pr2 N4 2.667(9) . ?
Pr2 N5 2.677(11) . ?
C4 N4 1.458(18) . ?
C4 N6 1.487(18) . ?
N4 C5 1.458(19) . ?
N4 C41 1.501(16) . ?
C41 C42 1.445(18) . ?
C5 N5 1.512(17) . ?
N5 C6 1.380(19) . ?
N5 C51 1.542(19) . ?
C51 C52 1.41(2) . ?
C6 N6 1.52(2) . ?
N6 C61 1.36(2) . ?
C61 C62 1.56(3) . ?
S1 O2 1.423(6) . ?
S1 O1 1.460(6) . ?
S1 O3 1.461(6) . ?
S1 C10 1.826(9) . ?
C10 F2 1.299(11) . ?
C10 F1 1.308(10) . ?
C10 F3 1.328(10) . ?
S2 O5 1.426(6) . ?
S2 O6 1.436(7) . ?
S2 O4 1.459(6) . ?
S2 C20 1.818(11) . ?
C20 F6 1.296(14) . ?
C20 F5 1.319(12) . ?
C20 F4 1.333(12) . ?
S3 O8 1.414(7) . ?
S3 O7 1.443(6) . ?
S3 O9 1.447(6) . ?
S3 C30 1.823(10) . ?
C30 F9 1.279(12) . ?
C30 F8 1.302(11) . ?
C30 F7 1.313(12) . ?
S4 O11 1.424(6) . ?
S4 O10 1.442(6) . ?
S4 O12 1.448(6) . ?
S4 C40 1.809(10) . ?
C40 F12 1.299(11) . ?
C40 F11 1.308(11) . ?
C40 F10 1.322(11) . ?
S5 O14 1.402(7) . ?
S5 O13 1.438(6) . ?
S5 O15 1.440(6) . ?
S5 C50 1.819(13) . ?
C50 F15 1.237(17) . ?
C50 F13 1.307(12) . ?
C50 F14 1.391(16) . ?
S6 O17 1.431(9) . ?
S6 O16 1.454(8) . ?
S6 O18 1.461(8) . ?
S6 C60 1.55(3) . ?
C60 F16 1.220(14) . ?
C60 F18 1.53(3) . ?
C60 F17 1.54(3) . ?
S7 O19 1.417(9) . ?
S7 O20 1.459(10) . ?
S7 O20A 1.465(10) . ?
S7 O21 1.473(10) . ?
S7 O21A 1.488(9) . ?
S7 C70A 1.729(10) . ?
S7 C70 1.740(10) . ?
C70 F19 1.309(10) . ?
C70 F20 1.314(10) . ?
C70 F21 1.314(10) . ?
C70A F19A 1.309(10) . ?
C70A F20A 1.314(10) . ?
C70A F21A 1.316(10) . ?
N7 C7 1.56(2) . ?
C7 C8 1.42(2) . ?
C80 C84 1.0050 . ?
C80 C81 1.1449 . ?
C80 C80 1.683(19) 3_656 ?
C80 C83 1.8999 . ?
C81 C82 1.2644 . ?
C81 C84 1.9532 . ?
C82 C83 1.40(2) 3_656 ?
C83 C84 1.1107 . ?
C83 C82 1.40(2) 3_656 ?

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
_geom_angle_publ_flag
O4 Pr1 O10 79.5(2) . . ?
O4 Pr1 O13 150.9(2) . . ?
O10 Pr1 O13 75.9(2) . . ?
O4 Pr1 O7 87.6(2) . . ?
O10 Pr1 O7 78.09(19) . . ?
O13 Pr1 O7 72.4(2) . . ?
O4 Pr1 O3 76.10(18) . . ?
O10 Pr1 O3 73.97(19) . . ?
O13 Pr1 O3 111.03(19) . . ?
O7 Pr1 O3 149.72(19) . . ?
O4 Pr1 O1 128.16(19) . . ?
O10 Pr1 O1 99.01(19) . . ?
O13 Pr1 O1 71.54(19) . . ?
O7 Pr1 O1 143.38(19) . . ?
O3 Pr1 O1 54.54(16) . . ?
O4 Pr1 N3 124.30(19) . . ?
O10 Pr1 N3 153.8(2) . . ?
O13 Pr1 N3 78.1(2) . . ?
O7 Pr1 N3 91.11(19) . . ?
O3 Pr1 N3 119.17(19) . . ?
O1 Pr1 N3 75.52(18) . . ?
O4 Pr1 N2 75.44(18) . . ?
O10 Pr1 N2 140.45(19) . . ?
O13 Pr1 N2 115.5(2) . . ?
O7 Pr1 N2 70.83(18) . . ?
O3 Pr1 N2 127.13(18) . . ?
O1 Pr1 N2 120.53(18) . . ?
N3 Pr1 N2 52.07(18) . . ?
O4 Pr1 N1 82.5(2) . . ?
O10 Pr1 N1 151.9(2) . . ?
O13 Pr1 N1 125.9(2) . . ?
O7 Pr1 N1 122.74(18) . . ?
O3 Pr1 N1 80.80(19) . . ?
O1 Pr1 N1 75.53(19) . . ?
N3 Pr1 N1 52.5(2) . . ?
N2 Pr1 N1 52.06(19) . . ?
O4 Pr1 S1 102.15(15) . . ?
O10 Pr1 S1 86.51(15) . . ?
O13 Pr1 S1 91.64(16) . . ?
O7 Pr1 S1 160.00(13) . . ?
O3 Pr1 S1 27.27(12) . . ?
O1 Pr1 S1 27.28(12) . . ?
N3 Pr1 S1 97.43(14) . . ?
N2 Pr1 S1 128.30(14) . . ?
N1 Pr1 S1 76.27(14) . . ?
N3 C1 N1 105.6(6) . . ?
C2 N1 C1 107.6(6) . . ?
C2 N1 C11 111.5(6) . . ?
C1 N1 C11 111.0(6) . . ?
C2 N1 Pr1 95.3(4) . . ?
C1 N1 Pr1 94.3(4) . . ?
C11 N1 Pr1 134.0(5) . . ?
N1 C11 C12 113.0(8) . . ?
N1 C2 N2 106.0(6) . . ?
C2 N2 C3 109.1(6) . . ?
C2 N2 C21 111.5(6) . . ?
C3 N2 C21 114.0(6) . . ?
C2 N2 Pr1 95.6(4) . . ?
C3 N2 Pr1 94.7(4) . . ?
C21 N2 Pr1 129.3(4) . . ?
C22 C21 N2 116.0(7) . . ?
N3 C3 N2 104.6(6) . . ?
C3 N3 C1 109.1(6) . . ?
C3 N3 C31 112.7(6) . . ?
C1 N3 C31 113.7(6) . . ?
C3 N3 Pr1 96.0(4) . . ?
C1 N3 Pr1 95.8(4) . . ?
C31 N3 Pr1 127.1(5) . . ?
N3 C31 C32 115.0(8) . . ?
O16 Pr2 O19 103.1(3) . . ?
O16 Pr2 O12 77.0(2) . . ?
O19 Pr2 O12 84.2(3) . . ?
O16 Pr2 O9 93.9(3) . . ?
O19 Pr2 O9 155.1(3) . . ?
O12 Pr2 O9 82.0(2) . . ?
O16 Pr2 O15 156.1(2) . . ?
O19 Pr2 O15 81.9(3) . . ?
O12 Pr2 O15 80.4(2) . . ?
O9 Pr2 O15 75.4(2) . . ?
O16 Pr2 N6 120.5(4) . . ?
O19 Pr2 N6 95.7(5) . . ?
O12 Pr2 N6 161.7(3) . . ?
O9 Pr2 N6 91.1(4) . . ?
O15 Pr2 N6 81.5(3) . . ?
O16 Pr2 N4 78.9(3) . . ?
O19 Pr2 N4 74.9(4) . . ?
O12 Pr2 N4 143.4(3) . . ?
O9 Pr2 N4 126.9(3) . . ?
O15 Pr2 N4 124.6(3) . . ?
N6 Pr2 N4 52.5(3) . . ?
O16 Pr2 N5 73.0(4) . . ?
O19 Pr2 N5 127.9(4) . . ?
O12 Pr2 N5 140.0(4) . . ?
O9 Pr2 N5 74.4(3) . . ?
O15 Pr2 N5 122.5(4) . . ?
N6 Pr2 N5 51.7(5) . . ?
N4 Pr2 N5 53.0(4) . . ?
N4 C4 N6 105.1(12) . . ?
C5 N4 C4 107.3(13) . . ?
C5 N4 C41 108.4(11) . . ?
C4 N4 C41 112.4(11) . . ?
C5 N4 Pr2 96.5(7) . . ?
C4 N4 Pr2 93.1(7) . . ?
C41 N4 Pr2 135.8(9) . . ?
C42 C41 N4 114.4(12) . . ?
N4 C5 N5 106.9(11) . . ?
C6 N5 C5 107.7(15) . . ?
C6 N5 C51 111.0(15) . . ?
C5 N5 C51 116.2(12) . . ?
C6 N5 Pr2 95.3(10) . . ?
C5 N5 Pr2 94.8(8) . . ?
C51 N5 Pr2 128.7(10) . . ?
C52 C51 N5 118.6(18) . . ?
N5 C6 N6 105.5(15) . . ?
C61 N6 C4 115.6(15) . . ?
C61 N6 C6 106.0(16) . . ?
C4 N6 C6 112.0(14) . . ?
C61 N6 Pr2 132.3(11) . . ?
C4 N6 Pr2 94.5(8) . . ?
C6 N6 Pr2 94.4(9) . . ?
N6 C61 C62 106.9(17) . . ?
O2 S1 O1 116.9(4) . . ?
O2 S1 O3 117.2(4) . . ?
O1 S1 O3 107.8(3) . . ?
O2 S1 C10 104.6(4) . . ?
O1 S1 C10 103.9(4) . . ?
O3 S1 C10 104.8(4) . . ?
O2 S1 Pr1 139.4(3) . . ?
O1 S1 Pr1 54.0(2) . . ?
O3 S1 Pr1 53.8(2) . . ?
C10 S1 Pr1 116.0(3) . . ?
S1 O1 Pr1 98.7(3) . . ?
S1 O3 Pr1 98.9(3) . . ?
F2 C10 F1 109.4(8) . . ?
F2 C10 F3 107.5(8) . . ?
F1 C10 F3 107.8(7) . . ?
F2 C10 S1 111.7(6) . . ?
F1 C10 S1 110.6(7) . . ?
F3 C10 S1 109.7(6) . . ?
O5 S2 O6 116.8(4) . . ?
O5 S2 O4 113.2(4) . . ?
O6 S2 O4 113.4(4) . . ?
O5 S2 C20 104.2(5) . . ?
O6 S2 C20 104.5(6) . . ?
O4 S2 C20 102.9(5) . . ?
S2 O4 Pr1 162.7(4) . . ?
F6 C20 F5 109.0(11) . . ?
F6 C20 F4 107.8(9) . . ?
F5 C20 F4 107.6(10) . . ?
F6 C20 S2 110.5(8) . . ?
F5 C20 S2 111.9(7) . . ?
F4 C20 S2 109.9(8) . . ?
O8 S3 O7 115.5(4) . . ?
O8 S3 O9 114.9(5) . . ?
O7 S3 O9 113.1(4) . . ?
O8 S3 C30 105.0(5) . . ?
O7 S3 C30 103.6(4) . . ?
O9 S3 C30 102.7(4) . . ?
S3 O7 Pr1 161.4(3) . . ?
S3 O9 Pr2 162.3(4) . . ?
F9 C30 F8 109.0(10) . . ?
F9 C30 F7 106.5(10) . . ?
F8 C30 F7 108.6(9) . . ?
F9 C30 S3 110.3(8) . . ?
F8 C30 S3 110.9(8) . . ?
F7 C30 S3 111.5(7) . . ?
O11 S4 O10 115.8(4) . . ?
O11 S4 O12 114.7(4) . . ?
O10 S4 O12 112.3(4) . . ?
O11 S4 C40 106.1(5) . . ?
O10 S4 C40 102.7(4) . . ?
O12 S4 C40 103.4(4) . . ?
S4 O10 Pr1 153.1(4) . . ?
S4 O12 Pr2 148.8(4) . . ?
F12 C40 F11 108.7(9) . . ?
F12 C40 F10 108.5(8) . . ?
F11 C40 F10 106.8(8) . . ?
F12 C40 S4 111.4(7) . . ?
F11 C40 S4 111.4(7) . . ?
F10 C40 S4 109.9(7) . . ?
O14 S5 O13 116.4(4) . . ?
O14 S5 O15 114.5(4) . . ?
O13 S5 O15 113.3(4) . . ?
O14 S5 C50 106.7(6) . . ?
O13 S5 C50 102.0(5) . . ?
O15 S5 C50 101.6(6) . . ?
S5 O13 Pr1 165.6(4) . . ?
S5 O15 Pr2 154.8(4) . . ?
F15 C50 F13 111.1(15) . . ?
F15 C50 F14 108.9(11) . . ?
F13 C50 F14 107.2(12) . . ?
F15 C50 S5 114.2(10) . . ?
F13 C50 S5 109.9(9) . . ?
F14 C50 S5 105.0(11) . . ?
O17 S6 O16 113.4(5) . . ?
O17 S6 O18 119.4(6) . . ?
O16 S6 O18 115.0(6) . . ?
O17 S6 C60 98.7(10) . . ?
O16 S6 C60 96.9(7) . . ?
O18 S6 C60 109.3(11) . . ?
S6 O16 Pr2 161.0(5) . . ?
F16 C60 F18 101.2(19) . . ?
F16 C60 F17 99.9(16) . . ?
F18 C60 F17 86(2) . . ?
F16 C60 S6 134(3) . . ?
F18 C60 S6 114.2(11) . . ?
F17 C60 S6 111.1(9) . . ?
O19 S7 O20 118.4(11) . . ?
O19 S7 O20A 117.5(13) . . ?
O20 S7 O20A 121.5(16) . . ?
O19 S7 O21 98.4(12) . . ?
O20 S7 O21 124.3(16) . . ?
O20A S7 O21 60.7(14) . . ?
O19 S7 O21A 109.6(10) . . ?
O20 S7 O21A 32.0(12) . . ?
O20A S7 O21A 111.3(16) . . ?
O21 S7 O21A 150.5(14) . . ?
O19 S7 C70A 112.1(11) . . ?
O20 S7 C70A 75.9(15) . . ?
O20A S7 C70A 98.0(15) . . ?
O21 S7 C70A 50.9(14) . . ?
O21A S7 C70A 107.5(13) . . ?
O19 S7 C70 106.5(9) . . ?
O20 S7 C70 112.7(13) . . ?
O20A S7 C70 33.2(14) . . ?
O21 S7 C70 92.6(13) . . ?
O21A S7 C70 88.5(12) . . ?
C70A S7 C70 129.2(12) . . ?
S7 O19 Pr2 168.9(6) . . ?
F19 C70 F20 114(2) . . ?
F19 C70 F21 108(2) . . ?
F20 C70 F21 113(2) . . ?
F19 C70 S7 106.5(15) . . ?
F20 C70 S7 109.2(14) . . ?
F21 C70 S7 105.0(15) . . ?
F19A C70A F20A 117(3) . . ?
F19A C70A F21A 110(2) . . ?
F20A C70A F21A 114(2) . . ?
F19A C70A S7 99.5(15) . . ?
F20A C70A S7 100.2(17) . . ?
F21A C70A S7 113(2) . . ?
C8 C7 N7 91.9(15) . . ?
C84 C80 C81 130.5 . . ?
C84 C80 C80 111.9(10) . 3_656 ?
C81 C80 C80 117.5(10) . 3_656 ?
C84 C80 C83 27.5 . . ?
C81 C80 C83 157.1 . . ?
C80 C80 C83 85.0(10) 3_656 . ?
C80 C81 C82 120.6 . . ?
C80 C81 C84 23.0 . . ?
C82 C81 C84 143.5 . . ?
C81 C82 C83 113.6(12) . 3_656 ?
C84 C83 C82 126.4(12) . 3_656 ?
C84 C83 C80 24.7 . . ?
C82 C83 C80 102.9(12) 3_656 . ?
C80 C84 C83 127.7 . . ?
C80 C84 C81 26.5 . . ?
C83 C84 C81 153.4 . . ?

_diffrn_measured_fraction_theta_max    0.826
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.826
_refine_diff_density_max    1.224
_refine_diff_density_min   -1.044
_refine_diff_density_rms    0.131
#==============================================================================
_eof # End of Crystallographic Information File# 1. SUBMISSION DETAILS