# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Elena Mikhalyova'
'Institute of Physical Chemistry of NAS of Ukraine, Pr.Nauki 31,Kiev,Ukraine'
'Sergey Kolotilov'
'Institute of Physical Chemistry of NAS of Ukraine, Pr.Nauki 31,Kiev,Ukraine'
M.Zeller
'STaRBURSTT CyberInstr.Consort.and Dpt of Chem,Youngstown State Univ-ty,OH,USA'
'Laurence Thompson'
"Department of Chemistry, Memorial University, St. John's, NL, Canada A1B 3X7"
'Anthony Addison'
'Department of Chemistry, Drexel University, Philadelphia, PA 19104-2816, USA'
'Vitaly Pavlishchuk'
'Institute of Physical Chemistry of NAS of Ukraine, Pr.Nauki 31,Kiev,Ukraine'
'Allen Hunter'
'STaRBURSTT CyberInstr.Consort.and Dpt of Chem,Youngstown State Univ-ty,OH,USA'
_publ_contact_author_address     
'Institute of Physical Chemistry of NAS of Ukraine, Pr.Nauki 31,Kiev,Ukraine'
_publ_contact_author_email       shchuk@inphyschem-nas.kiev.ua
_publ_contact_author_fax         '(38 044) 525 62 16'
_publ_contact_author_phone       '(38 044) 525 42 28'
_publ_contact_author_name        'Vitaly Pavlishchuk'

data_06mz215m
_database_code_depnum_ccdc_archive 'CCDC 755303'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C18 H14 F6 N2 O8 Pr, C3 H7 N O, 0.6835(C3 H7 N O)'
_chemical_formula_sum            'C23.05 H25.78 F6 N3.68 O9.68 Pr'
_chemical_formula_weight         763.97

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'
Pr Pr -0.2180 2.8214 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   22.194(2)
_cell_length_b                   11.4347(12)
_cell_length_c                   11.7160(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.703(2)
_cell_angle_gamma                90.00
_cell_volume                     2963.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7216
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      30.64

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520.7
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14033
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.28
_reflns_number_total             7263
_reflns_number_gt                7125
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL 6.10'
_computing_molecular_graphics    'SHELXTL 6.10'
_computing_publication_material  'SHELXTL 6.10'

_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^)+(0.0535P)^2^+9.4628P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 3408 Friedel pairs'
_refine_ls_abs_structure_Flack   0.455(17)
_refine_ls_number_reflns         7263
_refine_ls_number_parameters     395
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_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 0.081617(7) -0.00232(7) 0.102679(13) 0.01838(7) Uani 1 1 d . . .
C1 C -0.07921(18) 0.0130(5) 0.1504(3) 0.0179(12) Uani 1 1 d . . .
C2 C -0.08030(17) 0.0079(11) 0.2804(3) 0.0218(13) Uani 1 1 d . . .
C3 C -0.0729(4) -0.0990(8) 0.3433(7) 0.0293(17) Uani 1 1 d . . .
C4 C -0.0729(4) -0.1038(8) 0.4546(8) 0.0318(17) Uani 1 1 d . . .
C5 C -0.08076(17) 0.0003(14) 0.5211(3) 0.0270(8) Uani 1 1 d . . .
C6 C -0.0883(4) 0.0999(8) 0.4634(7) 0.0330(19) Uani 1 1 d . . .
C7 C -0.0896(4) 0.1035(9) 0.3375(7) 0.037(2) Uani 1 1 d . . .
C8 C -0.07867(18) 0.0034(11) 0.6516(3) 0.0253(9) Uani 1 1 d . . .
C9 C 0.0000 0.2399(8) 0.0000 0.030(2) Uani 1 2 d S . .
C11 C 0.0497(3) 0.4375(6) -0.0357(7) 0.0249(15) Uani 1 1 d . . .
C10 C 0.0000 0.3720(9) 0.0000 0.026(2) Uani 1 2 d S . .
C12 C 0.0458(4) 0.5584(7) -0.0352(7) 0.0337(18) Uani 1 1 d . . .
C13 C 0.0000 0.6187(7) 0.0000 0.0223(19) Uani 1 2 d S . .
C14 C 0.0000 0.7534(8) 0.0000 0.0205(18) Uani 1 2 d S . .
F1 F -0.0643(3) -0.1986(4) 0.2825(4) 0.0585(14) Uani 1 1 d . . .
F2 F -0.0657(3) -0.2069(4) 0.5085(4) 0.0587(15) Uani 1 1 d . . .
F3 F -0.0958(3) 0.2035(5) 0.5139(4) 0.070(2) Uani 1 1 d . . .
F4 F -0.0956(3) 0.2058(5) 0.2877(4) 0.078(2) Uani 1 1 d . . .
F5 F 0.0953(3) 0.3797(5) -0.0775(6) 0.0568(18) Uani 1 1 d . . .
F6 F 0.0957(2) 0.6125(4) -0.0721(5) 0.0467(15) Uani 1 1 d . . .
O1 O -0.02928(12) -0.0081(6) 0.1094(2) 0.0250(6) Uani 1 1 d . . .
O2 O -0.12674(15) 0.0288(3) 0.0914(3) 0.0334(10) Uani 1 1 d . . .
O3 O -0.0594(2) 0.0855(4) 0.7055(3) 0.0322(8) Uani 1 1 d . . .
O4 O -0.0966(2) -0.0922(3) 0.6992(3) 0.0377(9) Uani 1 1 d . . .
O5 O 0.0459(2) 0.1940(4) 0.0524(4) 0.0280(11) Uani 1 1 d . . .
O6 O 0.0439(2) 0.8011(4) 0.0512(5) 0.0303(11) Uani 1 1 d . . .
O8 O 0.17078(16) -0.1271(3) 0.1000(4) 0.0332(8) Uani 1 1 d D . .
C15 C 0.1776(2) -0.2334(5) 0.1109(6) 0.0480(16) Uani 0.3165(60) 1 d PD A 1
H15 H 0.1477 -0.2795 0.1431 0.058 Uiso 0.3165(60) 1 calc PR A 1
N1 N 0.2286(7) -0.2841(12) 0.0764(15) 0.043(2) Uani 0.3165(60) 1 d PDU A 1
C16 C 0.2823(8) -0.215(2) 0.073(4) 0.052(4) Uani 0.3165(60) 1 d PDU A 1
H16A H 0.2732 -0.1331 0.0903 0.078 Uiso 0.3165(60) 1 calc PR A 1
H16B H 0.2970 -0.2196 -0.0036 0.078 Uiso 0.3165(60) 1 calc PR A 1
H16C H 0.3135 -0.2442 0.1298 0.078 Uiso 0.3165(60) 1 calc PR A 1
C17 C 0.2284(11) -0.4045(14) 0.044(3) 0.084(5) Uani 0.3165(60) 1 d PDU A 1
H17A H 0.1886 -0.4385 0.0547 0.125 Uiso 0.3165(60) 1 calc PR A 1
H17B H 0.2595 -0.4465 0.0923 0.125 Uiso 0.3165(60) 1 calc PR A 1
H17C H 0.2368 -0.4113 -0.0363 0.125 Uiso 0.14(18) 1 calc PR A 1
C15B C 0.1776(2) -0.2334(5) 0.1109(6) 0.0480(16) Uani 0.6835(60) 1 d P A 2
H15B H 0.1421 -0.2790 0.1144 0.058 Uiso 0.6835(60) 1 calc PR A 2
N1B N 0.2299(3) -0.2906(6) 0.1183(6) 0.043(2) Uani 0.6835(60) 1 d PD A 2
C16B C 0.2859(4) -0.2274(11) 0.1019(14) 0.052(4) Uani 0.6835(60) 1 d PD A 2
H16D H 0.2766 -0.1452 0.0844 0.078 Uiso 0.6835(60) 1 calc PR A 2
H16E H 0.3056 -0.2625 0.0384 0.078 Uiso 0.6835(60) 1 calc PR A 2
H16F H 0.3131 -0.2321 0.1721 0.078 Uiso 0.6835(60) 1 calc PR A 2
C17B C 0.2346(5) -0.4135(8) 0.1416(16) 0.084(5) Uani 0.6835(60) 1 d PD A 2
H17D H 0.1942 -0.4457 0.1496 0.125 Uiso 0.6835(60) 1 calc PR A 2
H17E H 0.2601 -0.4261 0.2129 0.125 Uiso 0.6835(60) 1 calc PR A 2
H17F H 0.2526 -0.4529 0.0784 0.125 Uiso 0.6835(60) 1 calc PR A 2
O9 O 0.1707(2) 0.1188(4) 0.1627(4) 0.0447(11) Uani 1 1 d D . .
N2 N 0.2427(5) 0.2404(13) 0.2513(12) 0.102(5) Uani 0.6835(60) 1 d PDU A 3
C18 C 0.1874(5) 0.1893(10) 0.2333(11) 0.072(4) Uani 0.6835(60) 1 d PDU A 3
H18A H 0.1582 0.2129 0.2837 0.086 Uiso 0.6835(60) 1 calc PR A 3
C19 C 0.2543(9) 0.317(2) 0.3506(18) 0.149(9) Uani 0.6835(60) 1 d PDU A 3
H19A H 0.2166 0.3291 0.3873 0.224 Uiso 0.6835(60) 1 calc PR A 3
H19B H 0.2696 0.3924 0.3258 0.224 Uiso 0.6835(60) 1 calc PR A 3
H19C H 0.2844 0.2806 0.4054 0.224 Uiso 0.6835(60) 1 calc PR A 3
C20 C 0.2922(5) 0.2066(15) 0.1856(11) 0.081(4) Uani 0.6835(60) 1 d PDU A 3
H20A H 0.2781 0.1485 0.1280 0.121 Uiso 0.6835(60) 1 calc PR A 3
H20B H 0.3247 0.1728 0.2369 0.121 Uiso 0.6835(60) 1 calc PR A 3
H20C H 0.3074 0.2755 0.1474 0.121 Uiso 0.6835(60) 1 calc PR A 3
N2B N 0.2443(10) 0.247(2) 0.212(3) 0.102(5) Uani 0.3165(60) 1 d PD A 4
C18B C 0.1890(10) 0.2200(16) 0.154(2) 0.072(4) Uani 0.3165(60) 1 d PD A 4
H18B H 0.1664 0.2766 0.1089 0.086 Uiso 0.3165(60) 1 calc PR A 4
C19B C 0.272(2) 0.357(3) 0.240(4) 0.149(9) Uani 0.3165(60) 1 d PD A 4
H19D H 0.2496 0.4201 0.2003 0.224 Uiso 0.3165(60) 1 calc PR A 4
H19E H 0.3140 0.3566 0.2175 0.224 Uiso 0.3165(60) 1 calc PR A 4
H19F H 0.2732 0.3695 0.3233 0.224 Uiso 0.3165(60) 1 calc PR A 4
C20B C 0.2687(11) 0.140(3) 0.264(3) 0.081(4) Uani 0.3165(60) 1 d PD A 4
H20D H 0.2455 0.0725 0.2326 0.121 Uiso 0.3165(60) 1 calc PR A 4
H20E H 0.2659 0.1430 0.3473 0.121 Uiso 0.3165(60) 1 calc PR A 4
H20F H 0.3112 0.1310 0.2485 0.121 Uiso 0.3165(60) 1 calc PR A 4
N3 N 0.2937(5) -0.0024(16) 0.4347(9) 0.096(3) Uiso 0.6835(60) 1 d PD . .
C23 C 0.3564(6) -0.022(2) 0.4170(15) 0.113(6) Uiso 0.6835(60) 1 d PD . .
H23A H 0.3815 0.0355 0.4606 0.169 Uiso 0.6835(60) 1 calc PR . .
H23B H 0.3623 -0.0145 0.3354 0.169 Uiso 0.6835(60) 1 calc PR . .
H23C H 0.3681 -0.1011 0.4430 0.169 Uiso 0.6835(60) 1 calc PR . .
O10 O 0.2281(7) 0.1012(13) 0.5332(13) 0.123(5) Uiso 0.6835(60) 1 d PD . .
C21 C 0.2779(10) 0.089(2) 0.505(2) 0.170(11) Uiso 0.6835(60) 1 d PD . .
H21A H 0.3081 0.1442 0.5311 0.204 Uiso 0.6835(60) 1 calc PR . .
C22 C 0.2468(10) -0.077(2) 0.380(2) 0.141(9) Uiso 0.6835(60) 1 d PD . .
H22A H 0.2072 -0.0516 0.4015 0.212 Uiso 0.6835(60) 1 calc PR . .
H22B H 0.2539 -0.1584 0.4054 0.212 Uiso 0.6835(60) 1 calc PR . .
H22C H 0.2478 -0.0730 0.2968 0.212 Uiso 0.6835(60) 1 calc PR . .
O11 O 1.0118(8) 0.4342(19) 0.6657(18) 0.346(16) Uiso 1 1 d D . .
N4 N 0.9306(7) 0.5317(12) 0.7165(14) 0.244(10) Uiso 1 1 d D . .
C24A C 0.9855(7) 0.5260(15) 0.6791(13) 0.086(6) Uiso 0.559(16) 1 d PD B 5
H24A H 1.0051 0.5969 0.6620 0.104 Uiso 0.559(16) 1 calc PR B 5
C25A C 0.9032(15) 0.6383(19) 0.746(4) 0.30(4) Uiso 0.559(16) 1 d PD B 5
H25A H 0.9270 0.7042 0.7207 0.457 Uiso 0.559(16) 1 calc PR B 5
H25B H 0.9014 0.6421 0.8292 0.457 Uiso 0.559(16) 1 calc PR B 5
H25C H 0.8621 0.6424 0.7083 0.457 Uiso 0.559(16) 1 calc PR B 5
C26A C 0.9034(7) 0.4216(13) 0.7465(15) 0.072(5) Uiso 0.559(16) 1 d PD B 5
H26A H 0.9273 0.3566 0.7197 0.108 Uiso 0.559(16) 1 calc PR B 5
H26B H 0.8621 0.4172 0.7103 0.108 Uiso 0.559(16) 1 calc PR B 5
H26C H 0.9025 0.4168 0.8299 0.108 Uiso 0.559(16) 1 calc PR B 5
C24B C 0.9589(7) 0.4286(12) 0.6986(15) 0.064(5) Uiso 0.441(16) 1 d PD B 6
H24B H 0.9399 0.3556 0.7104 0.077 Uiso 0.441(16) 1 calc PR B 6
C25B C 0.8734(8) 0.5255(19) 0.764(2) 0.090(8) Uiso 0.441(16) 1 d PD B 6
H25D H 0.8574 0.6046 0.7728 0.135 Uiso 0.441(16) 1 calc PR B 6
H25E H 0.8784 0.4874 0.8393 0.135 Uiso 0.441(16) 1 calc PR B 6
H25F H 0.8451 0.4801 0.7131 0.135 Uiso 0.441(16) 1 calc PR B 6
C26B C 0.9618(10) 0.6335(14) 0.694(2) 0.089(8) Uiso 0.441(16) 1 d PD B 6
H26D H 0.9334 0.6994 0.6865 0.134 Uiso 0.441(16) 1 calc PR B 6
H26E H 0.9812 0.6242 0.6220 0.134 Uiso 0.441(16) 1 calc PR B 6
H26F H 0.9927 0.6488 0.7565 0.134 Uiso 0.441(16) 1 calc PR B 6

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 0.02289(10) 0.01633(10) 0.01573(9) -0.00041(13) 0.00046(6) -0.00138(13)
C1 0.0266(16) 0.006(4) 0.0214(15) -0.0023(15) 0.0034(12) 0.0031(15)
C2 0.0228(15) 0.025(4) 0.0177(14) 0.008(3) 0.0034(11) 0.006(3)
C3 0.038(4) 0.025(3) 0.023(3) -0.011(2) -0.011(2) 0.004(3)
C4 0.044(4) 0.029(3) 0.023(3) 0.007(2) 0.008(3) 0.005(3)
C5 0.0308(17) 0.0299(19) 0.0200(15) -0.009(4) 0.0004(13) 0.000(4)
C6 0.060(5) 0.028(3) 0.013(2) 0.005(2) 0.012(3) 0.016(3)
C7 0.056(5) 0.037(4) 0.016(3) 0.005(2) -0.004(3) 0.017(3)
C8 0.0291(16) 0.028(3) 0.0194(15) 0.012(3) 0.0022(12) 0.003(3)
C9 0.051(7) 0.008(4) 0.031(6) 0.000 0.006(5) 0.000
C11 0.017(3) 0.012(3) 0.046(4) 0.003(3) 0.008(3) 0.004(2)
C10 0.033(5) 0.025(5) 0.020(5) 0.000 0.004(4) 0.000
C12 0.039(4) 0.029(4) 0.034(4) 0.007(3) 0.012(3) -0.003(3)
C13 0.025(5) 0.007(4) 0.034(5) 0.000 -0.004(4) 0.000
C14 0.017(4) 0.020(5) 0.024(5) 0.000 -0.001(3) 0.000
F1 0.112(4) 0.037(3) 0.0265(19) -0.0090(17) 0.002(2) 0.014(3)
F2 0.128(5) 0.027(2) 0.0225(18) 0.0026(14) 0.012(2) 0.010(3)
F3 0.157(6) 0.034(2) 0.0191(17) -0.0002(15) 0.013(3) 0.035(3)
F4 0.178(7) 0.036(2) 0.0196(18) 0.0049(15) 0.005(3) 0.028(4)
F5 0.051(4) 0.031(3) 0.092(5) -0.008(3) 0.031(3) 0.015(2)
F6 0.036(3) 0.021(3) 0.088(4) -0.007(2) 0.034(3) -0.0005(18)
O1 0.0247(11) 0.0320(16) 0.0186(10) -0.001(2) 0.0029(9) 0.004(2)
O2 0.0271(15) 0.054(3) 0.0192(13) -0.0022(13) 0.0002(11) 0.0122(14)
O3 0.048(2) 0.0284(18) 0.0195(16) 0.0043(14) -0.0011(15) -0.0034(17)
O4 0.067(3) 0.0301(19) 0.0158(16) -0.0036(13) 0.0039(18) -0.015(2)
O5 0.043(3) 0.013(2) 0.025(2) -0.0012(19) -0.010(2) 0.003(2)
O6 0.026(2) 0.018(2) 0.046(3) -0.004(2) 0.000(2) 0.0018(19)
O8 0.0231(16) 0.0303(19) 0.046(2) 0.0066(17) 0.0040(16) 0.0031(13)
C15 0.026(3) 0.047(3) 0.071(5) 0.000(3) 0.003(3) 0.001(2)
N1 0.032(2) 0.033(3) 0.065(7) 0.013(4) 0.015(4) 0.005(2)
C16 0.029(3) 0.044(5) 0.085(11) 0.022(5) 0.015(4) 0.009(3)
C17 0.041(5) 0.040(5) 0.173(15) 0.029(8) 0.023(8) 0.013(4)
C15B 0.026(3) 0.047(3) 0.071(5) 0.000(3) 0.003(3) 0.001(2)
N1B 0.032(2) 0.033(3) 0.065(7) 0.013(4) 0.015(4) 0.005(2)
C16B 0.029(3) 0.044(5) 0.085(11) 0.022(5) 0.015(4) 0.009(3)
C17B 0.041(5) 0.040(5) 0.173(15) 0.029(8) 0.023(8) 0.013(4)
O9 0.052(3) 0.044(2) 0.036(2) -0.0081(19) -0.011(2) -0.0194(19)
N2 0.094(7) 0.121(9) 0.088(11) -0.042(8) -0.019(7) -0.007(6)
C18 0.072(7) 0.058(6) 0.090(9) -0.018(6) 0.033(7) -0.016(5)
C19 0.135(15) 0.126(15) 0.18(2) -0.069(15) -0.010(15) -0.052(12)
C20 0.041(5) 0.132(12) 0.068(7) -0.006(7) -0.003(5) -0.015(6)
N2B 0.094(7) 0.121(9) 0.088(11) -0.042(8) -0.019(7) -0.007(6)
C18B 0.072(7) 0.058(6) 0.090(9) -0.018(6) 0.033(7) -0.016(5)
C19B 0.135(15) 0.126(15) 0.18(2) -0.069(15) -0.010(15) -0.052(12)
C20B 0.041(5) 0.132(12) 0.068(7) -0.006(7) -0.003(5) -0.015(6)

_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 O5 2.436(5) . ?
Pr1 O8 2.442(3) . ?
Pr1 O6 2.457(5) 1_545 ?
Pr1 O9 2.468(4) . ?
Pr1 O1 2.470(3) . ?
Pr1 O4 2.536(3) 2_556 ?
Pr1 O3 2.546(4) 2_556 ?
Pr1 O2 2.583(3) 2 ?
Pr1 O1 2.656(2) 2 ?
Pr1 C8 2.886(4) 2_556 ?
Pr1 C1 2.966(4) 2 ?
C1 O2 1.226(5) . ?
C1 O1 1.267(5) . ?
C1 C2 1.526(5) . ?
C1 Pr1 2.966(4) 2 ?
C2 C7 1.307(15) . ?
C2 C3 1.430(14) . ?
C3 C4 1.305(15) . ?
C3 F1 1.365(9) . ?
C4 F2 1.341(10) . ?
C4 C5 1.441(16) . ?
C5 C6 1.329(18) . ?
C5 C8 1.526(5) . ?
C6 F3 1.341(11) . ?
C6 C7 1.474(14) . ?
C7 F4 1.310(11) . ?
C8 O3 1.190(12) . ?
C8 O4 1.305(11) . ?
C8 Pr1 2.886(4) 2_556 ?
C9 O5 1.261(6) 2 ?
C9 O5 1.261(6) . ?
C9 C10 1.510(14) . ?
C11 F5 1.334(8) . ?
C11 C12 1.385(5) . ?
C11 C10 1.425(9) . ?
C10 C11 1.425(9) 2 ?
C12 C13 1.323(10) . ?
C12 F6 1.369(9) . ?
C13 C12 1.323(10) 2 ?
C13 C14 1.541(12) . ?
C14 O6 1.230(6) . ?
C14 O6 1.230(6) 2 ?
O1 Pr1 2.656(2) 2 ?
O2 Pr1 2.583(3) 2 ?
O3 Pr1 2.546(4) 2_556 ?
O4 Pr1 2.536(3) 2_556 ?
O6 Pr1 2.457(5) 1_565 ?
O8 C15 1.230(7) . ?
C15 N1 1.361(12) . ?
C15 H15 0.9500 . ?
N1 C17 1.428(13) . ?
N1 C16 1.436(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1B C17B 1.435(10) . ?
N1B C16B 1.464(9) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
O9 C18 1.193(11) . ?
O9 C18B 1.234(15) . ?
N2 C18 1.360(12) . ?
N2 C20 1.445(12) . ?
N2 C19 1.462(12) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N2B C18B 1.389(16) . ?
N2B C19B 1.432(14) . ?
N2B C20B 1.460(15) . ?
C18B H18B 0.9500 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
N3 C21 1.394(16) . ?
N3 C23 1.442(12) . ?
N3 C22 1.456(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O10 C21 1.188(15) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O11 C24A 1.218(14) . ?
O11 C24B 1.266(15) . ?
N4 C24A 1.328(13) . ?
N4 C24B 1.361(13) . ?
N4 C26B 1.391(12) . ?
N4 C25A 1.418(13) . ?
N4 C25B 1.431(12) . ?
N4 C26A 1.452(12) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C24B H24B 0.9500 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?

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
O5 Pr1 O8 141.53(16) . . ?
O5 Pr1 O6 133.36(9) . 1_545 ?
O8 Pr1 O6 73.86(14) . 1_545 ?
O5 Pr1 O9 77.80(17) . . ?
O8 Pr1 O9 72.57(14) . . ?
O6 Pr1 O9 146.30(16) 1_545 . ?
O5 Pr1 O1 74.2(2) . . ?
O8 Pr1 O1 142.69(18) . . ?
O6 Pr1 O1 70.32(19) 1_545 . ?
O9 Pr1 O1 141.53(19) . . ?
O5 Pr1 O4 127.62(14) . 2_556 ?
O8 Pr1 O4 74.28(14) . 2_556 ?
O6 Pr1 O4 82.55(17) 1_545 2_556 ?
O9 Pr1 O4 85.68(16) . 2_556 ?
O1 Pr1 O4 90.93(14) . 2_556 ?
O5 Pr1 O3 76.56(15) . 2_556 ?
O8 Pr1 O3 117.20(14) . 2_556 ?
O6 Pr1 O3 119.40(16) 1_545 2_556 ?
O9 Pr1 O3 74.67(15) . 2_556 ?
O1 Pr1 O3 73.56(13) . 2_556 ?
O4 Pr1 O3 51.10(11) 2_556 2_556 ?
O5 Pr1 O2 78.59(15) . 2 ?
O8 Pr1 O2 72.31(13) . 2 ?
O6 Pr1 O2 93.36(15) 1_545 2 ?
O9 Pr1 O2 79.30(13) . 2 ?
O1 Pr1 O2 119.42(10) . 2 ?
O4 Pr1 O2 146.13(13) 2_556 2 ?
O3 Pr1 O2 147.11(12) 2_556 2 ?
O5 Pr1 O1 71.86(19) . 2 ?
O8 Pr1 O1 105.43(15) . 2 ?
O6 Pr1 O1 68.5(2) 1_545 2 ?
O9 Pr1 O1 124.01(15) . 2 ?
O1 Pr1 O1 70.66(9) . 2 ?
O4 Pr1 O1 149.41(17) 2_556 2 ?
O3 Pr1 O1 137.25(14) 2_556 2 ?
O2 Pr1 O1 49.56(9) 2 2 ?
O5 Pr1 C8 100.8(3) . 2_556 ?
O8 Pr1 C8 96.35(19) . 2_556 ?
O6 Pr1 C8 103.3(3) 1_545 2_556 ?
O9 Pr1 C8 77.65(19) . 2_556 ?
O1 Pr1 C8 82.22(10) . 2_556 ?
O4 Pr1 C8 26.9(3) 2_556 2_556 ?
O3 Pr1 C8 24.3(3) 2_556 2_556 ?
O2 Pr1 C8 156.51(14) 2 2_556 ?
O1 Pr1 C8 152.87(9) 2 2_556 ?
O5 Pr1 C1 74.05(16) . 2 ?
O8 Pr1 C1 88.28(14) . 2 ?
O6 Pr1 C1 80.26(18) 1_545 2 ?
O9 Pr1 C1 101.53(15) . 2 ?
O1 Pr1 C1 95.58(10) . 2 ?
O4 Pr1 C1 158.33(14) 2_556 2 ?
O3 Pr1 C1 150.47(14) 2_556 2 ?
O2 Pr1 C1 24.29(11) 2 2 ?
O1 Pr1 C1 25.27(10) 2 2 ?
C8 Pr1 C1 174.8(3) 2_556 2 ?
O2 C1 O1 123.6(4) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 C2 117.2(4) . . ?
O2 C1 Pr1 60.1(2) . 2 ?
O1 C1 Pr1 63.6(2) . 2 ?
C2 C1 Pr1 174.1(6) . 2 ?
C7 C2 C3 117.8(4) . . ?
C7 C2 C1 119.6(9) . . ?
C3 C2 C1 122.5(8) . . ?
C4 C3 F1 119.9(7) . . ?
C4 C3 C2 122.8(6) . . ?
F1 C3 C2 117.3(7) . . ?
C3 C4 F2 119.8(7) . . ?
C3 C4 C5 121.0(7) . . ?
F2 C4 C5 119.1(8) . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C8 118.8(11) . . ?
C4 C5 C8 124.5(12) . . ?
C5 C6 F3 123.3(7) . . ?
C5 C6 C7 121.6(7) . . ?
F3 C6 C7 115.1(6) . . ?
C2 C7 F4 122.3(8) . . ?
C2 C7 C6 119.9(7) . . ?
F4 C7 C6 117.6(7) . . ?
O3 C8 O4 122.9(4) . . ?
O3 C8 C5 122.0(9) . . ?
O4 C8 C5 115.0(9) . . ?
O3 C8 Pr1 61.7(2) . 2_556 ?
O4 C8 Pr1 61.4(2) . 2_556 ?
C5 C8 Pr1 176.0(7) . 2_556 ?
O5 C9 O5 130.8(9) 2 . ?
O5 C9 C10 114.6(5) 2 . ?
O5 C9 C10 114.6(5) . . ?
F5 C11 C12 123.1(8) . . ?
F5 C11 C10 118.4(7) . . ?
C12 C11 C10 118.2(8) . . ?
C11 C10 C11 116.6(9) . 2 ?
C11 C10 C9 121.7(4) . . ?
C11 C10 C9 121.7(4) 2 . ?
C13 C12 F6 121.7(8) . . ?
C13 C12 C11 124.9(8) . . ?
F6 C12 C11 113.4(8) . . ?
C12 C13 C12 117.1(10) 2 . ?
C12 C13 C14 121.4(5) 2 . ?
C12 C13 C14 121.4(5) . . ?
O6 C14 O6 127.4(9) . 2 ?
O6 C14 C13 116.3(5) . . ?
O6 C14 C13 116.3(5) 2 . ?
C1 O1 Pr1 155.8(3) . . ?
C1 O1 Pr1 91.2(2) . 2 ?
Pr1 O1 Pr1 109.26(9) . 2 ?
C1 O2 Pr1 95.6(3) . 2 ?
C8 O3 Pr1 94.0(4) . 2_556 ?
C8 O4 Pr1 91.7(4) . 2_556 ?
C9 O5 Pr1 137.3(5) . . ?
C14 O6 Pr1 140.0(5) . 1_565 ?
C15 O8 Pr1 132.0(4) . . ?
O8 C15 N1 119.3(8) . . ?
O8 C15 H15 120.4 . . ?
N1 C15 H15 120.4 . . ?
C15 N1 C17 120.3(12) . . ?
C15 N1 C16 119.0(11) . . ?
C17 N1 C16 120.7(13) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17B N1B C16B 117.4(7) . . ?
N1B C16B H16D 109.5 . . ?
N1B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N1B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N1B C17B H17D 109.5 . . ?
N1B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N1B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C18 O9 C18B 48.7(13) . . ?
C18 O9 Pr1 140.7(7) . . ?
C18B O9 Pr1 139.7(12) . . ?
C18 N2 C20 121.2(10) . . ?
C18 N2 C19 118.5(12) . . ?
C20 N2 C19 119.5(11) . . ?
O9 C18 N2 128.6(11) . . ?
O9 C18 H18A 115.7 . . ?
N2 C18 H18A 115.7 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18B N2B C19B 132(2) . . ?
C18B N2B C20B 107.6(17) . . ?
C19B N2B C20B 120.0(17) . . ?
O9 C18B N2B 116.8(18) . . ?
O9 C18B H18B 121.6 . . ?
N2B C18B H18B 121.6 . . ?
N2B C19B H19D 109.5 . . ?
N2B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
N2B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N2B C20B H20D 109.5 . . ?
N2B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
N2B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C21 N3 C23 119.7(17) . . ?
C21 N3 C22 119.8(16) . . ?
C23 N3 C22 120.5(17) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C21 N3 122.4(19) . . ?
O10 C21 H21A 118.8 . . ?
N3 C21 H21A 118.8 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24A O11 C24B 62.5(11) . . ?
C24A N4 C24B 57.3(10) . . ?
C24A N4 C26B 59.6(11) . . ?
C24B N4 C26B 116.9(11) . . ?
C24A N4 C25A 123.1(13) . . ?
C24B N4 C25A 175(3) . . ?
C26B N4 C25A 63.7(14) . . ?
C24A N4 C25B 173.2(15) . . ?
C24B N4 C25B 116.9(11) . . ?
C26B N4 C25B 126.0(13) . . ?
C25A N4 C25B 62.3(16) . . ?
C24A N4 C26A 116.6(10) . . ?
C24B N4 C26A 59.5(10) . . ?
C26B N4 C26A 174.4(17) . . ?
C25A N4 C26A 119.4(13) . . ?
C25B N4 C26A 57.4(11) . . ?
O11 C24A N4 123.2(13) . . ?
O11 C24A H24A 118.4 . . ?
N4 C24A H24A 118.4 . . ?
N4 C25A H25A 109.5 . . ?
N4 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
N4 C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
N4 C26A H26A 109.5 . . ?
N4 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
N4 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O11 C24B N4 117.0(13) . . ?
O11 C24B H24B 121.5 . . ?
N4 C24B H24B 121.5 . . ?
N4 C25B H25D 109.5 . . ?
N4 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
N4 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
N4 C26B H26D 109.5 . . ?
N4 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N4 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.143

# start Validation Reply Form
_vrf_PLAT220_06mz215m            
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.27 Ratio
RESPONSE: The DMF ligands are bonded soley through the oxygen atom to the
metal center and show both disorder as well as pronounced thermal motion.
;
_vrf_PLAT223_06mz215m            
;
PROBLEM: Large Solvent/Anion H Ueq(max)/Ueq(min) ... 5.93 Ratio
RESPONSE: The DMF ligands are bonded soley through the oxygen atom to the
metal center and show both disorder as well as pronounced thermal motion.
;
_vrf_PLAT305_06mz215m            
;
PROBLEM: Isolated Hydrogen Atom (Outside Bond Range ??)
RESPONSE: No isolated hydrogen atoms are present in this structure. The alert
seems to be an error of the ceckcif routine.
;
_vrf_PLAT111_06mz215m            
;
PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry 96 PerFi
RESPONSE: Only the not disordered atoms of the structure do exhibit approximate
inversion symmetry. The additional symmetry is broken by the coordinated and
solvate DMF molecules. Attempts to refine the structure in C2/m resulted in a
significantly less satisfactory solution and thermal ellipsoids for the
tetrafluoro terephthalate became elongated to such a degree that they had to be
refined as disordered over two positions.
;
_vrf_PLAT113_06mz215m            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Spacegroup C2/m
RESPONSE: Only the not disordered atoms of the structure do exhibit approximate
inversion symmetry. The additional symmetry is broken by the coordinated and
solvate DMF molecules. Attempts to refine the structure in C2/m resulted in a
significantly less satisfactory solution and thermal ellipsoids for the
tetrafluoro terephthalate became elongated to such a degree that they had to be
refined as disordered over two positions.
;