#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/26/2202603.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202603
loop_
_publ_author_name
'Plakatouras, John, C.'
'Kavounis, Constantin'
'Cardin, Christine, J.'
_publ_section_title
;
 (Diethyleneglycol dimethyl
 ether)tris(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)praseodymium(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m838
_journal_page_last               m840
_journal_paper_doi               10.1107/S1600536803016556
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pr (C6 H14 O3) (C5 H F6 O2)3]'
_chemical_formula_moiety         'C21 H17 F18 O9 Pr'
_chemical_formula_sum            'C21 H17 F18 O9 Pr'
_chemical_formula_weight         896.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.48(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.013(3)
_cell_length_b                   15.656(4)
_cell_length_c                   21.133(5)
_cell_measurement_reflns_used    4409
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.47
_cell_volume                     3221.6(16)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Mar Research image-plate scanner software'
_computing_data_reduction        XDS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97 (Altomare et al., 1999) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type  'Mar Research Image Plate Scanner'
_diffrn_measurement_method       'rotation method'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9202
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XDS; Kabsch, 1993)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.709
_refine_ls_extinction_coef       0.00417(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0312P)²+8.0994P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                4219
_reflns_number_total             4785
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn6077.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3221.7(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202603
_cod_database_fobs_code          2202603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pr1 0.069057(10) 0.188557(7) 0.375402(5) 0.04224(3) Uani d . 1 . . Pr
O1 -0.13948(15) 0.12542(10) 0.30245(7) 0.0603(5) Uani d . 1 . . O
O2 0.08399(14) 0.18612(10) 0.26125(7) 0.0563(4) Uani d . 1 . . O
O3 -0.07670(15) 0.30667(9) 0.32247(7) 0.0571(4) Uani d . 1 . . O
O4 -0.10505(14) 0.21586(9) 0.43552(7) 0.0525(4) Uani d . 1 . . O
O5 0.14084(15) 0.32476(9) 0.43135(7) 0.0578(5) Uani d . 1 . . O
O6 0.22596(14) 0.16472(8) 0.48402(7) 0.0509(4) Uani d . 1 . . O
O7 0.30949(14) 0.23393(10) 0.35791(7) 0.0618(5) Uani d . 1 . . O
O8 0.23969(15) 0.06558(9) 0.36708(7) 0.0581(4) Uani d . 1 . . O
O9 0.01139(15) 0.03882(9) 0.41508(8) 0.0631(5) Uani d . 1 . . O
C2 -0.1872(2) 0.11907(14) 0.24269(10) 0.0556(6) Uani d . 1 . . C
C3 -0.1233(2) 0.13855(17) 0.19336(11) 0.0655(8) Uani d . 1 . . C
H3 -0.1703 0.1306 0.1503 0.079 Uiso calc R 1 . . H
C4 0.0094(2) 0.16973(14) 0.20684(10) 0.0524(6) Uani d . 1 . . C
C7 -0.1727(2) 0.34812(13) 0.33597(11) 0.0560(7) Uani d . 1 . . C
C8 -0.2325(2) 0.33367(15) 0.38621(12) 0.0649(8) Uani d . 1 . . C
H8 -0.3031 0.3704 0.3902 0.078 Uiso calc R 1 . . H
C9 -0.1991(2) 0.27019(13) 0.43169(10) 0.0511(6) Uani d . 1 . . C
C12 0.2285(2) 0.34887(13) 0.47987(10) 0.0517(6) Uani d . 1 . . C
C13 0.3135(2) 0.29909(13) 0.52667(11) 0.0540(6) Uani d . 1 . . C
H13 0.3772 0.3253 0.5601 0.065 Uiso calc R 1 . . H
C14 0.3050(2) 0.21078(13) 0.52447(10) 0.0482(6) Uani d . 1 . . C
C16 0.3199(3) 0.31355(17) 0.32600(15) 0.0888(10) Uani d . 1 . . C
H16A 0.2697 0.3567 0.3430 0.133 Uiso calc R 1 . . H
H16B 0.2823 0.3074 0.2801 0.133 Uiso calc R 1 . . H
H16C 0.4146 0.3300 0.3335 0.133 Uiso calc R 1 . . H
C17 0.3851(2) 0.16765(17) 0.33431(12) 0.0708(8) Uani d . 1 . . C
H17A 0.4797 0.1853 0.3386 0.085 Uiso calc R 1 . . H
H17B 0.3449 0.1566 0.2887 0.085 Uiso calc R 1 . . H
C18 0.3801(2) 0.08940(17) 0.37303(13) 0.0709(8) Uani d . 1 . . C
H18A 0.4290 0.0435 0.3574 0.085 Uiso calc R 1 . . H
H18B 0.4239 0.0999 0.4184 0.085 Uiso calc R 1 . . H
C19 0.2275(3) -0.01017(15) 0.40322(13) 0.0754(9) Uani d . 1 . . C
H19A 0.2676 -0.0009 0.4491 0.090 Uiso calc R 1 . . H
H19B 0.2758 -0.0570 0.3883 0.090 Uiso calc R 1 . . H
C20 0.0799(3) -0.03094(14) 0.39315(13) 0.0833(10) Uani d . 1 . . C
H20A 0.0406 -0.0414 0.3473 0.100 Uiso calc R 1 . . H
H20B 0.0687 -0.0822 0.4172 0.100 Uiso calc R 1 . . H
C21 -0.1245(3) 0.01409(17) 0.41996(13) 0.0842(9) Uani d . 1 . . C
H21A -0.1686 0.0615 0.4355 0.126 Uiso calc R 1 . . H
H21B -0.1181 -0.0328 0.4498 0.126 Uiso calc R 1 . . H
H21C -0.1773 -0.0029 0.3779 0.126 Uiso calc R 1 . . H
C1 -0.3335(3) 0.08497(17) 0.22402(12) 0.0893(10) Uani d D 1 . . C
F1A -0.3732(3) 0.0455(2) 0.16808(15) 0.1251(12) Uani d PDU 0.513(2) A 1 F
F2A -0.4167(3) 0.1525(3) 0.22269(19) 0.1410(16) Uani d PDU 0.513(2) A 1 F
F3A -0.3691(3) 0.0337(3) 0.26662(18) 0.1528(14) Uani d PDU 0.513(2) A 1 F
F1B -0.3936(3) 0.1010(3) 0.16187(15) 0.1162(14) Uani d PDU 0.487(2) A 2 F
F2B -0.4124(3) 0.1134(3) 0.25827(17) 0.1455(15) Uani d PDU 0.487(2) A 2 F
F3B -0.3242(4) 0.0009(3) 0.2344(2) 0.1479(17) Uani d PDU 0.487(2) A 2 F
C5 0.0765(3) 0.18856(18) 0.14975(12) 0.0715(8) Uani d . 1 . . C
F4 0.20657(16) 0.16964(15) 0.16407(8) 0.1161(8) Uani d . 1 . . F
F5 0.0204(2) 0.14662(16) 0.09587(8) 0.1253(8) Uani d . 1 . . F
F6 0.0668(2) 0.26896(12) 0.13475(9) 0.1318(7) Uani d . 1 . . F
C6 -0.22559(18) 0.42011(13) 0.28763(10) 0.1005(12) Uani d D 1 . . C
F7A -0.1827(8) 0.4903(3) 0.3201(3) 0.158(3) Uani d PDU 0.175(2) B 1 F
F8A -0.3601(4) 0.4133(6) 0.2697(4) 0.150(3) Uani d PDU 0.175(2) B 1 F
F9A -0.1777(6) 0.4129(6) 0.23526(19) 0.147(3) Uani d PDU 0.175(2) B 1 F
F7B -0.3146(2) 0.47148(14) 0.30611(13) 0.1539(10) Uani d PDU 0.825(2) B 2 F
F8B -0.2858(3) 0.38816(18) 0.23078(10) 0.1648(13) Uani d PDU 0.825(2) B 2 F
F9B -0.1263(3) 0.46869(13) 0.27741(13) 0.1432(10) Uani d PDU 0.825(2) B 2 F
C10 -0.2833(2) 0.25884(15) 0.48230(11) 0.0704(8) Uani d D 1 . . C
F10A -0.3045(4) 0.3319(2) 0.51236(15) 0.1082(11) Uani d PDU 0.5178(18) C 1 F
F11A -0.3997(3) 0.2229(3) 0.45974(17) 0.1325(14) Uani d PDU 0.5178(18) C 1 F
F12A -0.2226(3) 0.2120(2) 0.53337(14) 0.0956(10) Uani d PDU 0.5178(18) C 1 F
F10B -0.3939(3) 0.3058(3) 0.47125(19) 0.1170(14) Uani d PDU 0.4822(18) C 2 F
F11B -0.3333(3) 0.1790(2) 0.47713(19) 0.1109(13) Uani d PDU 0.4822(18) C 2 F
F12B -0.2152(4) 0.2643(3) 0.53961(16) 0.1280(16) Uani d PDU 0.4822(18) C 2 F
C11 0.2446(2) 0.44698(15) 0.48712(11) 0.0755(9) Uani d D 1 . . C
F13A 0.2482(3) 0.48447(19) 0.43297(16) 0.1293(15) Uani d PDU 0.514(2) D 1 F
F14A 0.3568(3) 0.4718(2) 0.52958(17) 0.1234(15) Uani d PDU 0.514(2) D 1 F
F15A 0.1377(4) 0.4794(2) 0.50489(14) 0.1262(14) Uani d PDU 0.514(2) D 1 F
F13B 0.3396(3) 0.4702(2) 0.45603(19) 0.1300(15) Uani d PDU 0.486(2) D 2 F
F14B 0.2791(4) 0.4712(2) 0.54695(14) 0.1229(15) Uani d PDU 0.486(2) D 2 F
F15B 0.1322(4) 0.4863(2) 0.45923(17) 0.1459(18) Uani d PDU 0.486(2) D 2 F
C15 0.4018(3) 0.16205(16) 0.57834(12) 0.0655(8) Uani d . 1 . . C
F16 0.51845(18) 0.20016(13) 0.60288(10) 0.1298(8) Uani d . 1 . . F
F17 0.3473(2) 0.14388(14) 0.62608(8) 0.1299(7) Uani d . 1 . . F
F18 0.4370(2) 0.08789(12) 0.55864(10) 0.1590(8) Uani d . 1 . . F
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O4 Pr1 O2 137.32(5) ?
O4 Pr1 O3 71.48(5) yes
O2 Pr1 O3 74.32(5) ?
O4 Pr1 O5 76.15(5) ?
O2 Pr1 O5 114.08(5) ?
O3 Pr1 O5 69.08(5) ?
O4 Pr1 O6 85.38(5) ?
O2 Pr1 O6 137.30(5) ?
O3 Pr1 O6 135.46(5) ?
O5 Pr1 O6 68.67(5) yes
O4 Pr1 O1 78.05(5) ?
O2 Pr1 O1 67.64(6) yes
O3 Pr1 O1 72.17(6) ?
O5 Pr1 O1 138.50(5) ?
O6 Pr1 O1 140.23(5) ?
O4 Pr1 O9 75.46(5) ?
O2 Pr1 O9 111.86(5) ?
O3 Pr1 O9 132.25(5) ?
O5 Pr1 O9 133.46(5) ?
O6 Pr1 O9 72.98(5) ?
O1 Pr1 O9 67.97(5) ?
O4 Pr1 O8 136.78(5) ?
O2 Pr1 O8 74.39(5) ?
O3 Pr1 O8 148.64(5) ?
O5 Pr1 O8 123.32(5) ?
O6 Pr1 O8 70.66(5) ?
O1 Pr1 O8 97.65(5) ?
O9 Pr1 O8 63.52(5) yes
O4 Pr1 O7 145.50(5) ?
O2 Pr1 O7 66.19(6) ?
O3 Pr1 O7 101.52(5) ?
O5 Pr1 O7 69.98(5) ?
O6 Pr1 O7 76.54(6) ?
O1 Pr1 O7 133.29(5) ?
O9 Pr1 O7 124.82(5) yes
O8 Pr1 O7 63.39(5) yes
C2 O1 Pr1 136.62(15) ?
C4 O2 Pr1 138.77(15) ?
C7 O3 Pr1 134.04(14) ?
C9 O4 Pr1 134.85(14) ?
C12 O5 Pr1 136.88(13) ?
C14 O6 Pr1 135.01(13) ?
C16 O7 C17 111.2(2) ?
C16 O7 Pr1 118.21(14) ?
C17 O7 Pr1 115.37(13) ?
C19 O8 C18 111.89(17) ?
C19 O8 Pr1 115.94(14) ?
C18 O8 Pr1 116.57(13) ?
C20 O9 C21 110.60(19) ?
C20 O9 Pr1 115.26(15) ?
C21 O9 Pr1 123.35(13) ?
O1 C2 C3 127.8(2) ?
O1 C2 C1 114.2(2) ?
C3 C2 C1 118.02(19) ?
C2 C3 C4 121.0(2) ?
C2 C3 H3 119.5 ?
C4 C3 H3 119.5 ?
O2 C4 C3 127.2(2) ?
O2 C4 C5 114.06(19) ?
C3 C4 C5 118.69(19) ?
O3 C7 C8 126.7(2) ?
O3 C7 C6 113.3(2) ?
C8 C7 C6 120.0(2) ?
C7 C8 C9 126.3(2) ?
C7 C8 H8 116.9 ?
C9 C8 H8 116.9 ?
O4 C9 C8 126.4(2) ?
O4 C9 C10 113.93(18) ?
C8 C9 C10 119.7(2) ?
O5 C12 C13 128.07(19) ?
O5 C12 C11 114.85(17) ?
C13 C12 C11 117.08(17) ?
C12 C13 C14 121.01(18) ?
C12 C13 H13 119.5 ?
C14 C13 H13 119.5 ?
O6 C14 C13 128.53(18) ?
O6 C14 C15 114.52(18) ?
C13 C14 C15 116.94(18) ?
O7 C16 H16A 109.5 ?
O7 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
O7 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
O7 C17 C18 108.4(2) ?
O7 C17 H17A 110.0 ?
C18 C17 H17A 110.0 ?
O7 C17 H17B 110.0 ?
C18 C17 H17B 110.0 ?
H17A C17 H17B 108.4 ?
O8 C18 C17 109.04(18) ?
O8 C18 H18A 109.9 ?
C17 C18 H18A 109.9 ?
O8 C18 H18B 109.9 ?
C17 C18 H18B 109.9 ?
H18A C18 H18B 108.3 ?
O8 C19 C20 108.16(19) ?
O8 C19 H19A 110.1 ?
C20 C19 H19A 110.1 ?
O8 C19 H19B 110.1 ?
C20 C19 H19B 110.1 ?
H19A C19 H19B 108.4 ?
O9 C20 C19 109.01(19) ?
O9 C20 H20A 109.9 ?
C19 C20 H20A 109.9 ?
O9 C20 H20B 109.9 ?
C19 C20 H20B 109.9 ?
H20A C20 H20B 108.3 ?
O9 C21 H21A 109.5 ?
O9 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
O9 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
F2B C1 F1A 125.5(3) ?
F2B C1 F3A 61.3(3) ?
F1A C1 F3A 104.8(3) ?
F2B C1 F3B 106.3(4) ?
F1A C1 F3B 71.2(3) ?
F3A C1 F3B 46.0(3) ?
F2B C1 F1B 107.3(3) ?
F1A C1 F1B 39.5(3) ?
F3A C1 F1B 131.0(3) ?
F3B C1 F1B 110.2(3) ?
F2B C1 F2A 43.2(3) ?
F1A C1 F2A 107.2(3) ?
F3A C1 F2A 103.2(3) ?
F3B C1 F2A 143.1(3) ?
F1B C1 F2A 72.3(3) ?
F2B C1 C2 114.7(3) ?
F1A C1 C2 118.0(3) ?
F3A C1 C2 115.7(2) ?
F3B C1 C2 106.1(3) ?
F1B C1 C2 112.0(3) ?
F2A C1 C2 106.5(2) ?
F6 C5 F4 107.0(2) ?
F6 C5 F5 106.2(2) ?
F4 C5 F5 106.8(2) ?
F6 C5 C4 110.9(2) ?
F4 C5 C4 111.71(19) ?
F5 C5 C4 113.9(2) ?
F9B C6 F9A 57.9(4) ?
F9B C6 F8B 106.0(2) ?
F9A C6 F8B 51.2(3) ?
F9B C6 F7A 55.4(4) ?
F9A C6 F7A 112.0(5) ?
F8B C6 F7A 145.3(4) ?
F9B C6 F8A 139.9(5) ?
F9A C6 F8A 107.5(5) ?
F8B C6 F8A 58.9(4) ?
F7A C6 F8A 114.0(6) ?
F9B C6 F7B 106.5(2) ?
F9A C6 F7B 134.9(4) ?
F8B C6 F7B 107.7(2) ?
F7A C6 F7B 59.9(4) ?
F8A C6 F7B 54.6(4) ?
F9B C6 C7 112.35(18) ?
F9A C6 C7 111.3(4) ?
F8B C6 C7 110.1(2) ?
F7A C6 C7 104.3(3) ?
F8A C6 C7 107.7(5) ?
F7B C6 C7 113.7(2) ?
F12B C10 F11A 129.4(3) ?
F12B C10 F10B 112.6(3) ?
F11A C10 F10B 61.3(3) ?
F12B C10 F12A 37.5(3) ?
F11A C10 F12A 105.3(3) ?
F10B C10 F12A 131.7(3) ?
F12B C10 F11B 104.6(3) ?
F11A C10 F11B 43.2(2) ?
F10B C10 F11B 103.0(3) ?
F12A C10 F11B 69.1(2) ?
F12B C10 F10A 66.1(3) ?
F11A C10 F10A 108.5(3) ?
F10B C10 F10A 52.1(2) ?
F12A C10 F10A 100.3(2) ?
F11B C10 F10A 137.0(3) ?
F12B C10 C9 114.1(3) ?
F11A C10 C9 113.3(2) ?
F10B C10 C9 113.3(3) ?
F12A C10 C9 114.4(2) ?
F11B C10 C9 108.0(2) ?
F10A C10 C9 114.0(2) ?
F14B C11 F13A 132.7(3) ?
F14B C11 F15B 108.2(3) ?
F13A C11 F15B 65.3(3) ?
F14B C11 F15A 69.9(2) ?
F13A C11 F15A 105.6(3) ?
F15B C11 F15A 43.1(2) ?
F14B C11 F14A 41.9(2) ?
F13A C11 F14A 105.8(3) ?
F15B C11 F14A 132.7(3) ?
F15A C11 F14A 108.2(3) ?
F14B C11 F13B 110.3(3) ?
F13A C11 F13B 42.9(2) ?
F15B C11 F13B 106.9(3) ?
F15A C11 F13B 139.5(3) ?
F14A C11 F13B 70.2(3) ?
F14B C11 C12 112.8(2) ?
F13A C11 C12 112.7(2) ?
F15B C11 C12 111.5(2) ?
F15A C11 C12 109.7(2) ?
F14A C11 C12 114.3(2) ?
F13B C11 C12 107.1(2) ?
F17 C15 F16 107.1(2) ?
F17 C15 F18 104.4(2) ?
F16 C15 F18 104.5(2) ?
F17 C15 C14 112.7(2) ?
F16 C15 C14 115.1(2) ?
F18 C15 C14 112.3(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr1 O4 . 2.4225(17) yes
Pr1 O2 . 2.4517(16) yes
Pr1 O3 . 2.4576(15) yes
Pr1 O5 . 2.4629(15) yes
Pr1 O6 . 2.4891(17) yes
Pr1 O1 . 2.4927(17) yes
Pr1 O9 . 2.5995(16) yes
Pr1 O8 . 2.6072(15) yes
Pr1 O7 . 2.6176(17) yes
O1 C2 . 1.246(3) ?
O2 C4 . 1.243(2) ?
O3 C7 . 1.247(3) ?
O4 C9 . 1.258(2) ?
O5 C12 . 1.243(2) ?
O6 C14 . 1.250(2) ?
O7 C16 . 1.433(3) ?
O7 C17 . 1.441(3) ?
O8 C19 . 1.431(3) ?
O8 C18 . 1.432(3) ?
O9 C20 . 1.424(3) ?
O9 C21 . 1.441(3) ?
C2 C3 . 1.378(3) ?
C2 C1 . 1.522(3) ?
C3 C4 . 1.382(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.540(4) ?
C7 C8 . 1.354(4) ?
C7 C6 . 1.530(3) ?
C8 C9 . 1.369(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.518(3) ?
C12 C13 . 1.385(3) ?
C12 C11 . 1.548(3) ?
C13 C14 . 1.385(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.518(3) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.481(4) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.480(4) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C1 F2B . 1.270(4) ?
C1 F1A . 1.311(4) ?
C1 F3A . 1.316(5) ?
C1 F3B . 1.334(5) ?
C1 F1B . 1.335(4) ?
C1 F2A . 1.342(5) ?
C5 F6 . 1.296(3) ?
C5 F4 . 1.301(3) ?
C5 F5 . 1.321(3) ?
C6 F9B . 1.309(3) ?
C6 F9A . 1.310(5) ?
C6 F8B . 1.311(3) ?
C6 F7A . 1.315(5) ?
C6 F8A . 1.316(4) ?
C6 F7B . 1.325(3) ?
C10 F12B . 1.247(4) ?
C10 F11A . 1.282(4) ?
C10 F10B . 1.305(4) ?
C10 F12A . 1.329(4) ?
C10 F11B . 1.342(4) ?
C10 F10A . 1.349(4) ?
C11 F14B . 1.288(4) ?
C11 F13A . 1.294(4) ?
C11 F15B . 1.298(4) ?
C11 F15A . 1.316(4) ?
C11 F14A . 1.322(4) ?
C11 F13B . 1.326(5) ?
C15 F17 . 1.286(3) ?
C15 F16 . 1.306(3) ?
C15 F18 . 1.309(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O4 Pr1 O1 C2 144.0(2)
O2 Pr1 O1 C2 -10.1(2)
O3 Pr1 O1 C2 69.8(2)
O5 Pr1 O1 C2 91.5(2)
O6 Pr1 O1 C2 -148.56(19)
O9 Pr1 O1 C2 -137.1(2)
O8 Pr1 O1 C2 -79.7(2)
O7 Pr1 O1 C2 -19.3(2)
O4 Pr1 O2 C4 -31.3(2)
O3 Pr1 O2 C4 -69.0(2)
O5 Pr1 O2 C4 -126.9(2)
O6 Pr1 O2 C4 149.04(19)
O1 Pr1 O2 C4 7.8(2)
O9 Pr1 O2 C4 60.8(2)
O8 Pr1 O2 C4 113.1(2)
O7 Pr1 O2 C4 -179.5(2)
O4 Pr1 O3 C7 5.42(18)
O2 Pr1 O3 C7 159.48(19)
O5 Pr1 O3 C7 -76.40(18)
O6 Pr1 O3 C7 -57.1(2)
O1 Pr1 O3 C7 88.43(19)
O9 Pr1 O3 C7 54.0(2)
O8 Pr1 O3 C7 163.41(16)
O7 Pr1 O3 C7 -139.54(18)
O2 Pr1 O4 C9 -42.4(2)
O3 Pr1 O4 C9 -4.01(17)
O5 Pr1 O4 C9 68.22(17)
O6 Pr1 O4 C9 137.37(17)
O1 Pr1 O4 C9 -78.99(17)
O9 Pr1 O4 C9 -149.04(18)
O8 Pr1 O4 C9 -167.46(16)
O7 Pr1 O4 C9 79.35(19)
O4 Pr1 O5 C12 102.6(2)
O2 Pr1 O5 C12 -121.4(2)
O3 Pr1 O5 C12 177.8(2)
O6 Pr1 O5 C12 12.2(2)
O1 Pr1 O5 C12 155.7(2)
O9 Pr1 O5 C12 48.8(2)
O8 Pr1 O5 C12 -34.8(2)
O7 Pr1 O5 C12 -70.7(2)
O4 Pr1 O6 C14 -91.2(2)
O2 Pr1 O6 C14 88.6(2)
O3 Pr1 O6 C14 -33.7(2)
O5 Pr1 O6 C14 -14.29(19)
O1 Pr1 O6 C14 -156.25(18)
O9 Pr1 O6 C14 -167.4(2)
O8 Pr1 O6 C14 125.4(2)
O7 Pr1 O6 C14 59.2(2)
O4 Pr1 O7 C16 -71.77(18)
O2 Pr1 O7 C16 69.17(16)
O3 Pr1 O7 C16 2.21(17)
O5 Pr1 O7 C16 -60.27(16)
O6 Pr1 O7 C16 -132.15(17)
O1 Pr1 O7 C16 78.49(18)
O9 Pr1 O7 C16 170.06(16)
O8 Pr1 O7 C16 152.98(17)
O4 Pr1 O7 C17 153.06(13)
O2 Pr1 O7 C17 -65.99(14)
O3 Pr1 O7 C17 -132.95(14)
O5 Pr1 O7 C17 164.57(14)
O6 Pr1 O7 C17 92.69(14)
O1 Pr1 O7 C17 -56.68(15)
O9 Pr1 O7 C17 34.90(15)
O8 Pr1 O7 C17 17.82(13)
O4 Pr1 O8 C19 4.94(16)
O2 Pr1 O8 C19 -139.87(14)
O3 Pr1 O8 C19 -143.80(14)
O5 Pr1 O8 C19 111.27(14)
O6 Pr1 O8 C19 65.07(14)
O1 Pr1 O8 C19 -75.72(14)
O9 Pr1 O8 C19 -15.04(13)
O7 Pr1 O8 C19 149.33(15)
O4 Pr1 O8 C18 -130.04(14)
O2 Pr1 O8 C18 85.14(15)
O3 Pr1 O8 C18 81.21(17)
O5 Pr1 O8 C18 -23.72(16)
O6 Pr1 O8 C18 -69.92(15)
O1 Pr1 O8 C18 149.30(14)
O9 Pr1 O8 C18 -150.03(15)
O7 Pr1 O8 C18 14.34(14)
O4 Pr1 O9 C20 176.35(15)
O2 Pr1 O9 C20 40.77(15)
O3 Pr1 O9 C20 129.11(14)
O5 Pr1 O9 C20 -129.57(14)
O6 Pr1 O9 C20 -94.08(15)
O1 Pr1 O9 C20 93.58(15)
O8 Pr1 O9 C20 -17.64(14)
O7 Pr1 O9 C20 -34.71(16)
O4 Pr1 O9 C21 35.43(17)
O2 Pr1 O9 C21 -100.15(17)
O3 Pr1 O9 C21 -11.81(19)
O5 Pr1 O9 C21 89.51(18)
O6 Pr1 O9 C21 124.99(18)
O1 Pr1 O9 C21 -47.34(17)
O8 Pr1 O9 C21 -158.57(18)
O7 Pr1 O9 C21 -175.63(16)
Pr1 O1 C2 C3 9.6(4)
Pr1 O1 C2 C1 -170.84(15)
O1 C2 C3 C4 -0.4(4)
C1 C2 C3 C4 -180.0(2)
Pr1 O2 C4 C3 -4.5(4)
Pr1 O2 C4 C5 174.54(15)
C2 C3 C4 O2 -2.2(4)
C2 C3 C4 C5 178.7(2)
Pr1 O3 C7 C8 -4.8(3)
Pr1 O3 C7 C6 176.95(12)
O3 C7 C8 C9 -0.4(4)
C6 C7 C8 C9 177.7(2)
Pr1 O4 C9 C8 1.9(3)
Pr1 O4 C9 C10 179.59(12)
C7 C8 C9 O4 1.9(4)
C7 C8 C9 C10 -175.6(2)
Pr1 O5 C12 C13 -8.3(4)
Pr1 O5 C12 C11 170.51(15)
O5 C12 C13 C14 -2.0(4)
C11 C12 C13 C14 179.2(2)
Pr1 O6 C14 C13 13.1(4)
Pr1 O6 C14 C15 -168.00(15)
C12 C13 C14 O6 -0.6(4)
C12 C13 C14 C15 -179.5(2)
C16 O7 C17 C18 175.21(18)
Pr1 O7 C17 C18 -46.60(19)
C19 O8 C18 C17 179.7(2)
Pr1 O8 C18 C17 -43.6(2)
O7 C17 C18 O8 58.4(2)
C18 O8 C19 C20 -178.8(2)
Pr1 O8 C19 C20 44.2(2)
C21 O9 C20 C19 -167.0(2)
Pr1 O9 C20 C19 47.3(2)
O8 C19 C20 O9 -59.5(3)
O1 C2 C1 F2B 40.0(4)
C3 C2 C1 F2B -140.3(3)
O1 C2 C1 F1A -153.9(3)
C3 C2 C1 F1A 25.7(4)
O1 C2 C1 F3A -28.6(4)
C3 C2 C1 F3A 151.0(3)
O1 C2 C1 F3B -77.0(3)
C3 C2 C1 F3B 102.6(3)
O1 C2 C1 F1B 162.7(3)
C3 C2 C1 F1B -17.6(4)
O1 C2 C1 F2A 85.5(3)
C3 C2 C1 F2A -94.8(3)
O2 C4 C5 F6 -81.6(2)
C3 C4 C5 F6 97.6(3)
O2 C4 C5 F4 37.6(3)
C3 C4 C5 F4 -143.2(2)
O2 C4 C5 F5 158.7(2)
C3 C4 C5 F5 -22.1(3)
O3 C7 C6 F9B -50.4(3)
C8 C7 C6 F9B 131.2(2)
O3 C7 C6 F9A 12.5(4)
C8 C7 C6 F9A -165.9(4)
O3 C7 C6 F8B 67.5(3)
C8 C7 C6 F8B -110.9(3)
O3 C7 C6 F7A -108.4(4)
C8 C7 C6 F7A 73.2(5)
O3 C7 C6 F8A 130.1(5)
C8 C7 C6 F8A -48.3(5)
O3 C7 C6 F7B -171.50(19)
C8 C7 C6 F7B 10.1(3)
O4 C9 C10 F12B 60.3(4)
C8 C9 C10 F12B -121.9(3)
O4 C9 C10 F11A -101.7(3)
C8 C9 C10 F11A 76.2(3)
O4 C9 C10 F10B -169.1(2)
C8 C9 C10 F10B 8.8(3)
O4 C9 C10 F12A 19.0(3)
C8 C9 C10 F12A -163.1(2)
O4 C9 C10 F11B -55.6(3)
C8 C9 C10 F11B 122.2(2)
O4 C9 C10 F10A 133.6(2)
C8 C9 C10 F10A -48.5(3)
O5 C12 C11 F14B 148.4(3)
C13 C12 C11 F14B -32.6(3)
O5 C12 C11 F13A -44.7(3)
C13 C12 C11 F13A 134.2(3)
O5 C12 C11 F15B 26.5(3)
C13 C12 C11 F15B -154.6(3)
O5 C12 C11 F15A 72.7(3)
C13 C12 C11 F15A -108.4(3)
O5 C12 C11 F14A -165.7(3)
C13 C12 C11 F14A 13.3(4)
O5 C12 C11 F13B -90.1(3)
C13 C12 C11 F13B 88.8(3)
O6 C14 C15 F17 -85.3(3)
C13 C14 C15 F17 93.7(3)
O6 C14 C15 F16 151.5(2)
C13 C14 C15 F16 -29.4(3)
O6 C14 C15 F18 32.2(3)
C13 C14 C15 F18 -148.7(2)
