#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303194
loop_
_publ_author_name
'Jin-Xia Xu'
'Yue Ma'
'Dai-zheng Liao'
'Gong-Feng Xu'
'Jinkui Tang'
'Chao Wang'
'Na Zhou'
'Shi-Ping Yan'
'Peng Cheng'
'Li-Cun Li'
_publ_section_title
;
Four New Lanthanide-Nitronyl Nitroxide (LnIII= PrIII, SmIII, EuIII,
TmIII) Complexes and a TbIII Complex Exhibiting Single-Molecule Magnet
Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8890
_journal_page_last               8896
_journal_paper_doi               10.1021/ic901169p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C54 H36 Br2 F36 N6 O16 Pr2'
_chemical_formula_weight         2150.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.83(3)
_cell_angle_beta                 106.36(3)
_cell_angle_gamma                115.51(3)
_cell_formula_units_Z            1
_cell_length_a                   11.419(2)
_cell_length_b                   11.527(2)
_cell_length_c                   16.880(3)
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.507
_cell_measurement_theta_min      2.051
_cell_volume                     1869.1(9)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15026
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+3.9226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                7370
_reflns_number_total             8484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901169p_si_002_1.cif
_cod_data_source_block           r81015b1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1869.1(6)
_cod_database_code               4303194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.85709(2) 0.41149(2) 0.774205(13) 0.01946(7) Uani 1 1 d . . .
Br1 Br 0.46981(4) 0.16452(5) 0.97498(3) 0.03320(11) Uani 1 1 d . A .
F1 F 1.2300(3) 0.2978(3) 0.8697(3) 0.0605(11) Uani 1 1 d . . .
F2 F 1.3056(4) 0.4470(4) 0.9832(2) 0.0646(10) Uani 1 1 d . . .
F3 F 1.4122(3) 0.4807(3) 0.8946(3) 0.0559(9) Uani 1 1 d . . .
F4 F 1.3601(5) 0.7764(5) 0.7356(4) 0.1007(16) Uani 1 1 d . . .
F5 F 1.2562(4) 0.8694(3) 0.7794(2) 0.0608(10) Uani 1 1 d . . .
F6 F 1.1620(5) 0.7401(4) 0.6585(2) 0.0861(15) Uani 1 1 d . . .
F7 F 0.369(2) 0.1783(17) 0.7290(11) 0.0851(19) Uani 0.231(3) 1 d PDU A 1
F8 F 0.3498(17) 0.3384(17) 0.7134(12) 0.0776(15) Uani 0.231(3) 1 d PDU A 1
F7' F 0.3925(6) 0.3782(5) 0.6725(4) 0.0770(13) Uani 0.769(3) 1 d PDU A 2
F8' F 0.3074(6) 0.2120(6) 0.7225(4) 0.0801(12) Uani 0.769(3) 1 d PDU A 2
F9 F 0.2770(4) 0.1844(5) 0.5937(3) 0.0899(16) Uani 1 1 d DU A .
F10 F 0.7401(13) 0.4053(15) 0.4685(10) 0.055(4) Uani 0.231(3) 1 d PDU A 1
F11 F 0.5273(10) 0.3804(15) 0.4408(9) 0.051(4) Uani 0.231(3) 1 d PDU A 1
F10' F 0.5304(4) 0.3665(5) 0.4897(3) 0.0518(12) Uani 0.769(3) 1 d PDU A 2
F11' F 0.6650(5) 0.4084(5) 0.4168(2) 0.0508(11) Uani 0.769(3) 1 d PDU A 2
F12 F 0.6978(4) 0.5644(3) 0.5125(2) 0.0471(8) Uani 1 1 d DU A .
F16 F 0.4708(11) -0.0089(13) 0.6305(8) 0.0528(11) Uani 0.231(3) 1 d PDU A 1
F17 F 0.5241(15) -0.0940(14) 0.5432(9) 0.0528(9) Uani 0.231(3) 1 d PDU A 1
F16' F 0.6788(4) -0.0128(4) 0.5909(3) 0.0518(8) Uani 0.769(3) 1 d PDU A 2
F17' F 0.4602(4) -0.1027(4) 0.5628(3) 0.0509(8) Uani 0.769(3) 1 d PDU A 2
F18 F 0.5921(4) -0.1028(3) 0.6811(2) 0.0500(7) Uani 1 1 d DU A .
O1 O 1.1532(3) 0.4149(3) 1.14278(19) 0.0236(6) Uani 1 1 d . . .
O2 O 0.8396(3) -0.0290(3) 1.0574(2) 0.0296(7) Uani 1 1 d . . .
O3 O 1.0777(3) 0.4327(3) 0.86256(19) 0.0267(7) Uani 1 1 d . . .
O4 O 1.0505(3) 0.6184(3) 0.77138(19) 0.0277(7) Uani 1 1 d . . .
O5 O 0.6076(3) 0.3390(3) 0.74229(19) 0.0267(7) Uani 1 1 d . . .
O6 O 0.7593(3) 0.4359(3) 0.63573(19) 0.0261(6) Uani 1 1 d . . .
O7 O 0.9485(3) 0.3387(3) 0.6782(2) 0.0298(7) Uani 1 1 d . . .
O8 O 0.7235(3) 0.1741(3) 0.7233(2) 0.0298(7) Uani 1 1 d . . .
N1 N 0.8221(4) 0.3309(3) 0.9156(2) 0.0219(7) Uani 1 1 d . . .
N2 N 1.1001(4) 0.2882(3) 1.1377(2) 0.0219(7) Uani 1 1 d . . .
N3 N 0.9496(4) 0.0774(3) 1.0983(2) 0.0227(7) Uani 1 1 d . . .
C1 C 0.6947(4) 0.2906(4) 0.9194(3) 0.0245(9) Uani 1 1 d . A .
H1 H 0.6340 0.3129 0.8828 0.029 Uiso 1 1 calc R . .
C2 C 0.6511(4) 0.2175(4) 0.9756(3) 0.0234(9) Uani 1 1 d . . .
C3 C 0.7390(4) 0.1826(4) 1.0306(3) 0.0240(9) Uani 1 1 d . A .
H3 H 0.7096 0.1299 1.0672 0.029 Uiso 1 1 calc R . .
C4 C 0.8724(4) 0.2289(4) 1.0294(3) 0.0197(8) Uani 1 1 d . . .
C5 C 0.9101(4) 0.3029(4) 0.9712(3) 0.0203(8) Uani 1 1 d . A .
H5 H 0.9999 0.3342 0.9709 0.024 Uiso 1 1 calc R . .
C6 C 0.9725(4) 0.2001(4) 1.0872(2) 0.0197(8) Uani 1 1 d . A .
C7 C 1.0670(5) 0.0829(4) 1.1699(3) 0.0244(9) Uani 1 1 d . . .
C8 C 1.0983(5) -0.0263(4) 1.1422(3) 0.0329(11) Uani 1 1 d . . .
H8A H 1.0182 -0.1108 1.1302 0.049 Uiso 1 1 calc R . .
H8B H 1.1749 -0.0221 1.1869 0.049 Uiso 1 1 calc R . .
H8C H 1.1217 -0.0149 1.0920 0.049 Uiso 1 1 calc R . .
C9 C 1.0163(6) 0.0585(5) 1.2442(3) 0.0384(11) Uani 1 1 d . . .
H9A H 1.0025 0.1308 1.2637 0.058 Uiso 1 1 calc R . .
H9B H 1.0841 0.0517 1.2897 0.058 Uiso 1 1 calc R . .
H9C H 0.9302 -0.0223 1.2262 0.058 Uiso 1 1 calc R . .
C10 C 1.1852(4) 0.2287(4) 1.1834(3) 0.0240(9) Uani 1 1 d . . .
C11 C 1.2642(5) 0.3078(5) 1.2753(3) 0.0366(12) Uani 1 1 d . . .
H11A H 1.3264 0.3972 1.2768 0.055 Uiso 1 1 calc R . .
H11B H 1.3162 0.2684 1.3056 0.055 Uiso 1 1 calc R . .
H11C H 1.1997 0.3078 1.3016 0.055 Uiso 1 1 calc R . .
C12 C 1.2850(5) 0.2390(5) 1.1372(4) 0.0357(11) Uani 1 1 d . . .
H12A H 1.2331 0.1918 1.0788 0.054 Uiso 1 1 calc R . .
H12B H 1.3419 0.2013 1.1636 0.054 Uiso 1 1 calc R . .
H12C H 1.3428 0.3304 1.1401 0.054 Uiso 1 1 calc R . .
C13 C 1.2872(5) 0.4257(5) 0.8999(4) 0.0367(11) Uani 1 1 d . . .
C14 C 1.1946(4) 0.4828(4) 0.8551(3) 0.0264(9) Uani 1 1 d . . .
C15 C 1.2451(5) 0.5796(4) 0.8121(3) 0.0294(10) Uani 1 1 d . . .
H15 H 1.3313 0.6035 0.8074 0.035 Uiso 1 1 calc R . .
C16 C 1.1697(5) 0.6419(4) 0.7756(3) 0.0292(10) Uani 1 1 d . . .
C17 C 1.2401(6) 0.7586(5) 0.7372(4) 0.0410(12) Uani 1 1 d . . .
C18 C 0.3704(5) 0.2530(5) 0.6695(3) 0.0456(14) Uani 1 1 d D . .
C19 C 0.517(2) 0.308(2) 0.6739(14) 0.031(4) Uani 0.231(3) 1 d PU A 1
C20 C 0.520(2) 0.325(2) 0.5927(13) 0.032(3) Uani 0.231(3) 1 d PU A 1
H20 H 0.4381 0.2874 0.5459 0.038 Uiso 0.231(3) 1 calc PR A 1
C21 C 0.6465(19) 0.3968(17) 0.5831(12) 0.023(3) Uani 0.231(3) 1 d PU A 1
C19' C 0.9135(6) 0.3118(6) 0.5984(4) 0.0268(12) Uani 0.769(3) 1 d PU A 2
C20' C 0.8265(6) 0.3426(6) 0.5385(4) 0.0284(12) Uani 0.769(3) 1 d PU A 2
H20' H 0.8150 0.3216 0.4815 0.034 Uiso 0.769(3) 1 calc PR A 2
C21' C 0.7572(6) 0.4035(5) 0.5622(4) 0.0240(11) Uani 0.769(3) 1 d PU A 2
C22 C 0.6592(5) 0.4367(4) 0.4948(3) 0.0347(11) Uani 1 1 d D . .
C23 C 0.9805(6) 0.2407(7) 0.5658(4) 0.0582(17) Uani 1 1 d D . .
C24 C 0.907(2) 0.256(3) 0.6211(17) 0.043(4) Uani 0.242(3) 1 d PU A 1
C25 C 0.782(2) 0.137(2) 0.5978(16) 0.042(4) Uani 0.231(3) 1 d PU A 1
H25 H 0.7507 0.0764 0.5469 0.051 Uiso 0.231(3) 1 calc PR A 1
C26 C 0.707(2) 0.111(2) 0.6515(14) 0.034(3) Uani 0.231(3) 1 d PU A 1
C24' C 0.5001(6) 0.2426(6) 0.6866(4) 0.0258(12) Uani 0.769(3) 1 d PU A 2
C25' C 0.4911(6) 0.1279(6) 0.6449(4) 0.0285(12) Uani 0.769(3) 1 d PU A 2
H25' H 0.4100 0.0684 0.6006 0.034 Uiso 0.769(3) 1 calc PR A 2
C26' C 0.6022(6) 0.1016(5) 0.6690(4) 0.0274(12) Uani 0.769(3) 1 d PU A 2
C27 C 0.5805(4) -0.0298(4) 0.6249(3) 0.0364(12) Uani 1 1 d D . .
F13' F 1.0185(7) 0.1688(7) 0.6162(5) 0.0967(13) Uani 0.769(3) 1 d PDU A 1
F14' F 1.0937(7) 0.3164(7) 0.5576(6) 0.1062(14) Uani 0.769(3) 1 d PDU A 1
F15' F 0.8972(7) 0.1477(6) 0.4937(3) 0.0858(18) Uani 0.769(3) 1 d PU A 1
F13 F 0.967(3) 0.1395(19) 0.6040(17) 0.098(2) Uani 0.231(3) 1 d PDU A 2
F14 F 1.1195(12) 0.318(2) 0.6139(15) 0.0987(16) Uani 0.231(3) 1 d PDU A 2
F15 F 1.004(2) 0.272(3) 0.4953(11) 0.106(2) Uani 0.231(3) 1 d PDU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Pr1 O1 98.80(10) . 2_767 ?
O6 Pr1 O8 89.83(12) . . ?
O1 Pr1 O8 137.43(11) 2_767 . ?
O6 Pr1 O7 70.80(11) . . ?
O1 Pr1 O7 150.80(11) 2_767 . ?
O8 Pr1 O7 71.14(12) . . ?
O6 Pr1 O3 137.41(11) . . ?
O1 Pr1 O3 100.83(11) 2_767 . ?
O8 Pr1 O3 100.32(11) . . ?
O7 Pr1 O3 73.70(11) . . ?
O6 Pr1 O4 79.21(11) . . ?
O1 Pr1 O4 75.25(10) 2_767 . ?
O8 Pr1 O4 147.13(11) . . ?
O7 Pr1 O4 75.99(11) . . ?
O3 Pr1 O4 69.94(11) . . ?
O6 Pr1 O5 70.69(11) . . ?
O1 Pr1 O5 74.24(11) 2_767 . ?
O8 Pr1 O5 69.57(11) . . ?
O7 Pr1 O5 123.90(11) . . ?
O3 Pr1 O5 151.41(10) . . ?
O4 Pr1 O5 132.58(11) . . ?
O6 Pr1 N1 149.18(11) . . ?
O1 Pr1 N1 74.20(10) 2_767 . ?
O8 Pr1 N1 77.32(11) . . ?
O7 Pr1 N1 128.36(11) . . ?
O3 Pr1 N1 73.06(11) . . ?
O4 Pr1 N1 125.61(11) . . ?
O5 Pr1 N1 78.56(11) . . ?
N2 O1 Pr1 132.0(2) . 2_767 ?
C14 O3 Pr1 131.1(3) . . ?
C16 O4 Pr1 129.4(3) . . ?
C19 O5 C24' 35.6(11) . . ?
C19 O5 Pr1 128.7(11) . . ?
C24' O5 Pr1 131.0(3) . . ?
C21 O6 C21' 68.2(9) . . ?
C21 O6 Pr1 138.1(9) . . ?
C21' O6 Pr1 137.0(3) . . ?
C24 O7 C19' 36.9(14) . . ?
C24 O7 Pr1 137.2(13) . . ?
C19' O7 Pr1 133.2(3) . . ?
C26' O8 C26 59.8(10) . . ?
C26' O8 Pr1 130.8(3) . . ?
C26 O8 Pr1 123.8(10) . . ?
C5 N1 C1 118.1(4) . . ?
C5 N1 Pr1 124.5(3) . . ?
C1 N1 Pr1 115.9(3) . . ?
O1 N2 C6 124.0(4) . . ?
O1 N2 C10 121.6(3) . . ?
C6 N2 C10 114.2(3) . . ?
O2 N3 C6 124.7(4) . . ?
O2 N3 C7 123.0(3) . . ?
C6 N3 C7 112.1(3) . . ?
N1 C1 C2 122.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 Br1 118.8(3) . . ?
C3 C2 Br1 121.0(3) . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 C6 121.0(4) . . ?
C5 C4 C6 119.8(4) . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 N3 108.8(4) . . ?
N2 C6 C4 125.9(4) . . ?
N3 C6 C4 125.3(4) . . ?
N3 C7 C8 108.8(3) . . ?
N3 C7 C9 106.3(4) . . ?
C8 C7 C9 110.0(4) . . ?
N3 C7 C10 101.3(3) . . ?
C8 C7 C10 115.1(4) . . ?
C9 C7 C10 114.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 109.0(3) . . ?
N2 C10 C12 105.8(4) . . ?
C11 C10 C12 110.8(4) . . ?
N2 C10 C7 100.3(3) . . ?
C11 C10 C7 115.5(4) . . ?
C12 C10 C7 114.4(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F1 C13 F3 107.8(4) . . ?
F1 C13 F2 107.9(5) . . ?
F3 C13 F2 106.7(4) . . ?
F1 C13 C14 111.5(4) . . ?
F3 C13 C14 113.7(4) . . ?
F2 C13 C14 109.0(4) . . ?
O3 C14 C15 127.6(4) . . ?
O3 C14 C13 113.2(4) . . ?
C15 C14 C13 119.2(4) . . ?
C14 C15 C16 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
O4 C16 C15 128.3(4) . . ?
O4 C16 C17 113.6(4) . . ?
C15 C16 C17 118.1(4) . . ?
F4 C17 F6 107.0(5) . . ?
F4 C17 F5 109.0(5) . . ?
F6 C17 F5 105.7(5) . . ?
F4 C17 C16 113.4(5) . . ?
F6 C17 C16 110.9(4) . . ?
F5 C17 C16 110.5(4) . . ?
F8' C18 F9 105.2(5) . . ?
F8' C18 F8 62.6(10) . . ?
F9 C18 F8 117.7(9) . . ?
F8' C18 F7' 105.9(5) . . ?
F9 C18 F7' 105.1(5) . . ?
F8 C18 F7' 43.4(10) . . ?
F8' C18 F7 40.4(8) . . ?
F9 C18 F7 113.3(10) . . ?
F8 C18 F7 94.4(14) . . ?
F7' C18 F7 133.8(10) . . ?
F8' C18 C24' 113.9(5) . . ?
F9 C18 C24' 113.4(4) . . ?
F8 C18 C24' 127.6(9) . . ?
F7' C18 C24' 112.5(5) . . ?
F7 C18 C24' 74.9(9) . . ?
F8' C18 C19 134.5(10) . . ?
F9 C18 C19 114.8(9) . . ?
F8 C18 C19 112.3(12) . . ?
F7' C18 C19 84.4(11) . . ?
F7 C18 C19 101.2(13) . . ?
C24' C18 C19 29.7(9) . . ?
O5 C19 C20 132.8(19) . . ?
O5 C19 C18 118.9(17) . . ?
C20 C19 C18 108.0(17) . . ?
C21 C20 C19 119.4(19) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O6 C21 C20 126.5(18) . . ?
O6 C21 C22 110.7(13) . . ?
C20 C21 C22 122.8(15) . . ?
O7 C19' C20' 128.9(6) . . ?
O7 C19' C23 114.0(5) . . ?
C20' C19' C23 117.1(5) . . ?
C21' C20' C19' 121.2(5) . . ?
C21' C20' H20' 119.4 . . ?
C19' C20' H20' 119.4 . . ?
O6 C21' C20' 127.3(5) . . ?
O6 C21' C22 111.8(4) . . ?
C20' C21' C22 120.9(5) . . ?
F10 C22 F10' 131.8(8) . . ?
F10 C22 F12 115.4(8) . . ?
F10' C22 F12 110.8(4) . . ?
F10 C22 F11 114.9(10) . . ?
F10' C22 F11 37.2(7) . . ?
F12 C22 F11 104.5(8) . . ?
F10 C22 F11' 46.7(7) . . ?
F10' C22 F11' 107.7(4) . . ?
F12 C22 F11' 106.1(4) . . ?
F11 C22 F11' 74.8(8) . . ?
F10 C22 C21' 64.7(8) . . ?
F10' C22 C21' 110.5(4) . . ?
F12 C22 C21' 110.9(4) . . ?
F11 C22 C21' 140.3(8) . . ?
F11' C22 C21' 110.7(4) . . ?
F10 C22 C21 113.8(10) . . ?
F10' C22 C21 67.1(7) . . ?
F12 C22 C21 102.4(7) . . ?
F11 C22 C21 104.3(10) . . ?
F11' C22 C21 150.8(7) . . ?
C21' C22 C21 51.4(7) . . ?
F14' C23 F15' 109.3(6) . . ?
F14' C23 F15 51.1(10) . . ?
F15' C23 F15 64.1(11) . . ?
F14' C23 F13' 101.7(6) . . ?
F15' C23 F13' 100.5(6) . . ?
F15 C23 F13' 131.3(12) . . ?
F14' C23 F13 121.9(12) . . ?
F15' C23 F13 86.1(13) . . ?
F15 C23 F13 136.4(18) . . ?
F13' C23 F13 21.5(11) . . ?
F14' C23 F14 39.9(11) . . ?
F15' C23 F14 140.8(11) . . ?
F15 C23 F14 91.0(15) . . ?
F13' C23 F14 72.7(12) . . ?
F13 C23 F14 93.9(16) . . ?
F14' C23 C24 133.8(12) . . ?
F15' C23 C24 113.4(11) . . ?
F15 C23 C24 141.5(15) . . ?
F13' C23 C24 87.1(12) . . ?
F13 C23 C24 78.3(17) . . ?
F14 C23 C24 104.9(14) . . ?
F14' C23 C19' 114.2(6) . . ?
F15' C23 C19' 114.1(5) . . ?
F15 C23 C19' 112.8(11) . . ?
F13' C23 C19' 115.5(6) . . ?
F13 C23 C19' 108.2(13) . . ?
F14 C23 C19' 103.1(10) . . ?
C24 C23 C19' 29.9(10) . . ?
O7 C24 C25 125(2) . . ?
O7 C24 C23 127(2) . . ?
C25 C24 C23 107.0(19) . . ?
C26 C25 C24 119(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
O8 C26 C25 134.1(19) . . ?
O8 C26 C27 110.8(15) . . ?
C25 C26 C27 114.7(17) . . ?
O5 C24' C25' 127.0(5) . . ?
O5 C24' C18 115.0(5) . . ?
C25' C24' C18 117.9(5) . . ?
C26' C25' C24' 120.6(5) . . ?
C26' C25' H25' 119.7 . . ?
C24' C25' H25' 119.7 . . ?
O8 C26' C25' 128.9(5) . . ?
O8 C26' C27 113.8(5) . . ?
C25' C26' C27 117.3(5) . . ?
F17' C27 F17 37.7(6) . . ?
F17' C27 F18 107.2(4) . . ?
F17 C27 F18 115.8(8) . . ?
F17' C27 F16' 106.3(4) . . ?
F17 C27 F16' 68.7(7) . . ?
F18 C27 F16' 106.1(4) . . ?
F17' C27 F16 64.2(6) . . ?
F17 C27 F16 98.4(7) . . ?
F18 C27 F16 103.2(7) . . ?
F16' C27 F16 150.7(8) . . ?
F17' C27 C26' 115.5(4) . . ?
F17 C27 C26' 132.2(8) . . ?
F18 C27 C26' 110.0(4) . . ?
F16' C27 C26' 111.2(4) . . ?
F16 C27 C26' 57.3(6) . . ?
F17' C27 C26 139.5(9) . . ?
F17 C27 C26 118.3(11) . . ?
F18 C27 C26 113.3(9) . . ?
F16' C27 C26 63.6(9) . . ?
F16 C27 C26 104.5(10) . . ?
C26' C27 C26 48.8(9) . . ?
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 O6 2.388(3) . ?
Pr1 O1 2.410(3) 2_767 ?
Pr1 O8 2.413(3) . ?
Pr1 O7 2.429(3) . ?
Pr1 O3 2.434(3) . ?
Pr1 O4 2.472(3) . ?
Pr1 O5 2.473(3) . ?
Pr1 N1 2.703(4) . ?
Br1 C2 1.886(4) . ?
F1 C13 1.310(6) . ?
F2 C13 1.346(6) . ?
F3 C13 1.324(6) . ?
F4 C17 1.304(7) . ?
F5 C17 1.321(6) . ?
F6 C17 1.313(7) . ?
F7 C18 1.376(10) . ?
F8 C18 1.322(10) . ?
F7' C18 1.347(6) . ?
F8' C18 1.297(7) . ?
F9 C18 1.317(6) . ?
F10 C22 1.294(9) . ?
F11 C22 1.344(9) . ?
F10' C22 1.310(6) . ?
F11' C22 1.357(5) . ?
F12 C22 1.320(5) . ?
F16 C27 1.400(8) . ?
F17 C27 1.335(13) . ?
F16' C27 1.349(6) . ?
F17' C27 1.318(5) . ?
F18 C27 1.337(5) . ?
O1 N2 1.301(4) . ?
O1 Pr1 2.410(3) 2_767 ?
O2 N3 1.265(5) . ?
O3 C14 1.254(5) . ?
O4 C16 1.247(6) . ?
O5 C19 1.21(2) . ?
O5 C24' 1.274(7) . ?
O6 C21 1.200(18) . ?
O6 C21' 1.257(6) . ?
O7 C24 1.13(3) . ?
O7 C19' 1.261(7) . ?
O8 C26' 1.271(6) . ?
O8 C26 1.28(2) . ?
N1 C5 1.340(5) . ?
N1 C1 1.346(5) . ?
N2 C6 1.327(5) . ?
N2 C10 1.501(5) . ?
N3 C6 1.363(5) . ?
N3 C7 1.505(6) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(6) . ?
C4 C6 1.456(6) . ?
C5 H5 0.9300 . ?
C7 C8 1.521(6) . ?
C7 C9 1.522(6) . ?
C7 C10 1.583(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.522(6) . ?
C10 C12 1.524(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.535(7) . ?
C14 C15 1.387(6) . ?
C15 C16 1.395(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.545(7) . ?
C18 C24' 1.486(8) . ?
C18 C19 1.49(2) . ?
C19 C20 1.41(3) . ?
C20 C21 1.39(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.623(19) . ?
C19' C20' 1.390(9) . ?
C19' C23 1.504(8) . ?
C20' C21' 1.373(8) . ?
C20' H20' 0.9300 . ?
C21' C22 1.555(7) . ?
C23 F14' 1.265(7) . ?
C23 F15' 1.337(8) . ?
C23 F15 1.338(10) . ?
C23 F13' 1.349(7) . ?
C23 F13 1.352(10) . ?
C23 F14 1.381(10) . ?
C23 C24 1.46(3) . ?
C24 C25 1.41(3) . ?
C25 C26 1.39(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.55(2) . ?
C24' C25' 1.393(8) . ?
C25' C26' 1.388(8) . ?
C25' H25' 0.9300 . ?
C26' C27 1.514(7) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Pr1 O3 C14 13.0(4) . . . . ?
O1 Pr1 O3 C14 -103.0(4) 2_767 . . . ?
O8 Pr1 O3 C14 114.2(4) . . . . ?
O7 Pr1 O3 C14 47.5(4) . . . . ?
O4 Pr1 O3 C14 -33.2(4) . . . . ?
O5 Pr1 O3 C14 -179.9(3) . . . . ?
N1 Pr1 O3 C14 -172.6(4) . . . . ?
O6 Pr1 O4 C16 -117.0(4) . . . . ?
O1 Pr1 O4 C16 140.8(4) 2_767 . . . ?
O8 Pr1 O4 C16 -44.5(4) . . . . ?
O7 Pr1 O4 C16 -44.3(4) . . . . ?
O3 Pr1 O4 C16 33.2(4) . . . . ?
O5 Pr1 O4 C16 -167.8(3) . . . . ?
N1 Pr1 O4 C16 83.1(4) . . . . ?
O6 Pr1 O5 C19 18.4(15) . . . . ?
O1 Pr1 O5 C19 123.9(15) 2_767 . . . ?
O8 Pr1 O5 C19 -78.9(15) . . . . ?
O7 Pr1 O5 C19 -30.7(16) . . . . ?
O3 Pr1 O5 C19 -152.4(15) . . . . ?
O4 Pr1 O5 C19 72.1(16) . . . . ?
N1 Pr1 O5 C19 -159.5(15) . . . . ?
O6 Pr1 O5 C24' 65.3(5) . . . . ?
O1 Pr1 O5 C24' 170.8(5) 2_767 . . . ?
O8 Pr1 O5 C24' -32.1(5) . . . . ?
O7 Pr1 O5 C24' 16.2(5) . . . . ?
O3 Pr1 O5 C24' -105.6(5) . . . . ?
O4 Pr1 O5 C24' 119.0(5) . . . . ?
N1 Pr1 O5 C24' -112.6(5) . . . . ?
O1 Pr1 O6 C21 -86.9(13) 2_767 . . . ?
O8 Pr1 O6 C21 51.2(13) . . . . ?
O7 Pr1 O6 C21 121.3(13) . . . . ?
O3 Pr1 O6 C21 156.4(13) . . . . ?
O4 Pr1 O6 C21 -159.9(13) . . . . ?
O5 Pr1 O6 C21 -17.1(13) . . . . ?
N1 Pr1 O6 C21 -13.1(13) . . . . ?
O1 Pr1 O6 C21' 160.6(5) 2_767 . . . ?
O8 Pr1 O6 C21' -61.3(5) . . . . ?
O7 Pr1 O6 C21' 8.8(5) . . . . ?
O3 Pr1 O6 C21' 43.9(5) . . . . ?
O4 Pr1 O6 C21' 87.6(5) . . . . ?
O5 Pr1 O6 C21' -129.6(5) . . . . ?
N1 Pr1 O6 C21' -125.6(5) . . . . ?
O6 Pr1 O7 C24 -67(2) . . . . ?
O1 Pr1 O7 C24 -140(2) 2_767 . . . ?
O8 Pr1 O7 C24 30(2) . . . . ?
O3 Pr1 O7 C24 137(2) . . . . ?
O4 Pr1 O7 C24 -150(2) . . . . ?
O5 Pr1 O7 C24 -18(2) . . . . ?
N1 Pr1 O7 C24 85(2) . . . . ?
O6 Pr1 O7 C19' -13.7(5) . . . . ?
O1 Pr1 O7 C19' -86.8(5) 2_767 . . . ?
O8 Pr1 O7 C19' 82.9(5) . . . . ?
O3 Pr1 O7 C19' -169.8(5) . . . . ?
O4 Pr1 O7 C19' -97.0(5) . . . . ?
O5 Pr1 O7 C19' 35.3(5) . . . . ?
N1 Pr1 O7 C19' 138.4(5) . . . . ?
O6 Pr1 O8 C26' -35.4(5) . . . . ?
O1 Pr1 O8 C26' 67.5(5) 2_767 . . . ?
O7 Pr1 O8 C26' -105.1(5) . . . . ?
O3 Pr1 O8 C26' -173.8(5) . . . . ?
O4 Pr1 O8 C26' -105.0(5) . . . . ?
O5 Pr1 O8 C26' 34.0(5) . . . . ?
N1 Pr1 O8 C26' 116.3(5) . . . . ?
O6 Pr1 O8 C26 41.7(12) . . . . ?
O1 Pr1 O8 C26 144.6(12) 2_767 . . . ?
O7 Pr1 O8 C26 -28.0(12) . . . . ?
O3 Pr1 O8 C26 -96.7(12) . . . . ?
O4 Pr1 O8 C26 -27.8(13) . . . . ?
O5 Pr1 O8 C26 111.1(12) . . . . ?
N1 Pr1 O8 C26 -166.5(12) . . . . ?
O6 Pr1 N1 C5 158.5(3) . . . . ?
O1 Pr1 N1 C5 -120.9(3) 2_767 . . . ?
O8 Pr1 N1 C5 91.1(3) . . . . ?
O7 Pr1 N1 C5 38.0(3) . . . . ?
O3 Pr1 N1 C5 -14.0(3) . . . . ?
O4 Pr1 N1 C5 -62.8(3) . . . . ?
O5 Pr1 N1 C5 162.4(3) . . . . ?
O6 Pr1 N1 C1 -7.1(4) . . . . ?
O1 Pr1 N1 C1 73.5(3) 2_767 . . . ?
O8 Pr1 N1 C1 -74.5(3) . . . . ?
O7 Pr1 N1 C1 -127.6(3) . . . . ?
O3 Pr1 N1 C1 -179.6(3) . . . . ?
O4 Pr1 N1 C1 131.6(3) . . . . ?
O5 Pr1 N1 C1 -3.2(3) . . . . ?
Pr1 O1 N2 C6 85.4(5) 2_767 . . . ?
Pr1 O1 N2 C10 -100.5(4) 2_767 . . . ?
C5 N1 C1 C2 -2.9(6) . . . . ?
Pr1 N1 C1 C2 163.7(3) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
N1 C1 C2 Br1 -179.4(3) . . . . ?
C1 C2 C3 C4 2.9(6) . . . . ?
Br1 C2 C3 C4 -177.9(3) . . . . ?
C2 C3 C4 C5 -2.6(6) . . . . ?
C2 C3 C4 C6 178.0(4) . . . . ?
C1 N1 C5 C4 3.2(6) . . . . ?
Pr1 N1 C5 C4 -162.1(3) . . . . ?
C3 C4 C5 N1 -0.4(6) . . . . ?
C6 C4 C5 N1 179.0(4) . . . . ?
O1 N2 C6 N3 -179.1(3) . . . . ?
C10 N2 C6 N3 6.4(5) . . . . ?
O1 N2 C6 C4 0.7(6) . . . . ?
C10 N2 C6 C4 -173.8(4) . . . . ?
O2 N3 C6 N2 -177.4(4) . . . . ?
C7 N3 C6 N2 6.6(5) . . . . ?
O2 N3 C6 C4 2.8(6) . . . . ?
C7 N3 C6 C4 -173.1(4) . . . . ?
C3 C4 C6 N2 -128.3(4) . . . . ?
C5 C4 C6 N2 52.3(6) . . . . ?
C3 C4 C6 N3 51.4(6) . . . . ?
C5 C4 C6 N3 -127.9(4) . . . . ?
O2 N3 C7 C8 46.8(5) . . . . ?
C6 N3 C7 C8 -137.2(4) . . . . ?
O2 N3 C7 C9 -71.7(5) . . . . ?
C6 N3 C7 C9 104.4(4) . . . . ?
O2 N3 C7 C10 168.5(4) . . . . ?
C6 N3 C7 C10 -15.5(4) . . . . ?
O1 N2 C10 C11 48.3(5) . . . . ?
C6 N2 C10 C11 -137.0(4) . . . . ?
O1 N2 C10 C12 -70.9(4) . . . . ?
C6 N2 C10 C12 103.8(4) . . . . ?
O1 N2 C10 C7 170.0(3) . . . . ?
C6 N2 C10 C7 -15.4(4) . . . . ?
N3 C7 C10 N2 16.9(4) . . . . ?
C8 C7 C10 N2 134.0(4) . . . . ?
C9 C7 C10 N2 -97.0(4) . . . . ?
N3 C7 C10 C11 133.8(4) . . . . ?
C8 C7 C10 C11 -109.0(5) . . . . ?
C9 C7 C10 C11 19.9(6) . . . . ?
N3 C7 C10 C12 -95.8(4) . . . . ?
C8 C7 C10 C12 21.3(5) . . . . ?
C9 C7 C10 C12 150.3(4) . . . . ?
Pr1 O3 C14 C15 24.4(7) . . . . ?
Pr1 O3 C14 C13 -155.4(3) . . . . ?
F1 C13 C14 O3 59.7(6) . . . . ?
F3 C13 C14 O3 -178.1(4) . . . . ?
F2 C13 C14 O3 -59.2(5) . . . . ?
F1 C13 C14 C15 -120.0(5) . . . . ?
F3 C13 C14 C15 2.2(7) . . . . ?
F2 C13 C14 C15 121.0(5) . . . . ?
O3 C14 C15 C16 5.1(7) . . . . ?
C13 C14 C15 C16 -175.2(4) . . . . ?
Pr1 O4 C16 C15 -25.1(7) . . . . ?
Pr1 O4 C16 C17 157.0(3) . . . . ?
C14 C15 C16 O4 -4.2(7) . . . . ?
C14 C15 C16 C17 173.7(4) . . . . ?
O4 C16 C17 F4 -174.9(5) . . . . ?
C15 C16 C17 F4 6.9(7) . . . . ?
O4 C16 C17 F6 -54.5(6) . . . . ?
C15 C16 C17 F6 127.3(5) . . . . ?
O4 C16 C17 F5 62.4(6) . . . . ?
C15 C16 C17 F5 -115.8(5) . . . . ?
C24' O5 C19 C20 -123(4) . . . . ?
Pr1 O5 C19 C20 -14(4) . . . . ?
C24' O5 C19 C18 64.1(19) . . . . ?
Pr1 O5 C19 C18 173.1(8) . . . . ?
F8' C18 C19 O5 -10(3) . . . . ?
F9 C18 C19 O5 -159.3(15) . . . . ?
F8 C18 C19 O5 63(2) . . . . ?
F7' C18 C19 O5 96.7(19) . . . . ?
F7 C18 C19 O5 -37(2) . . . . ?
C24' C18 C19 O5 -65(2) . . . . ?
F8' C18 C19 C20 175.2(11) . . . . ?
F9 C18 C19 C20 26(2) . . . . ?
F8 C18 C19 C20 -111.9(19) . . . . ?
F7' C18 C19 C20 -77.9(16) . . . . ?
F7 C18 C19 C20 148.5(17) . . . . ?
C24' C18 C19 C20 120(3) . . . . ?
O5 C19 C20 C21 -5(4) . . . . ?
C18 C19 C20 C21 168.2(16) . . . . ?
C21' O6 C21 C20 145(2) . . . . ?
Pr1 O6 C21 C20 8(3) . . . . ?
C21' O6 C21 C22 -33.5(8) . . . . ?
Pr1 O6 C21 C22 -170.8(3) . . . . ?
C19 C20 C21 O6 10(3) . . . . ?
C19 C20 C21 C22 -172.0(17) . . . . ?
C24 O7 C19' C20' 131(2) . . . . ?
Pr1 O7 C19' C20' 15.6(10) . . . . ?
C24 O7 C19' C23 -51(2) . . . . ?
Pr1 O7 C19' C23 -166.7(3) . . . . ?
O7 C19' C20' C21' -4.5(10) . . . . ?
C23 C19' C20' C21' 177.8(5) . . . . ?
C21 O6 C21' C20' -142.8(11) . . . . ?
Pr1 O6 C21' C20' -4.4(9) . . . . ?
C21 O6 C21' C22 35.4(10) . . . . ?
Pr1 O6 C21' C22 173.8(3) . . . . ?
C19' C20' C21' O6 -1.5(10) . . . . ?
C19' C20' C21' C22 -179.6(5) . . . . ?
O6 C21' C22 F10 167.9(9) . . . . ?
C20' C21' C22 F10 -13.7(9) . . . . ?
O6 C21' C22 F10' -64.5(6) . . . . ?
C20' C21' C22 F10' 113.9(6) . . . . ?
O6 C21' C22 F12 58.7(6) . . . . ?
C20' C21' C22 F12 -122.9(5) . . . . ?
O6 C21' C22 F11 -92.9(13) . . . . ?
C20' C21' C22 F11 85.5(14) . . . . ?
O6 C21' C22 F11' 176.2(4) . . . . ?
C20' C21' C22 F11' -5.4(7) . . . . ?
O6 C21' C22 C21 -30.6(8) . . . . ?
C20' C21' C22 C21 147.7(10) . . . . ?
O6 C21 C22 F10 50.3(15) . . . . ?
C20 C21 C22 F10 -128.3(17) . . . . ?
O6 C21 C22 F10' 177.5(14) . . . . ?
C20 C21 C22 F10' -1.1(15) . . . . ?
O6 C21 C22 F12 -75.0(12) . . . . ?
C20 C21 C22 F12 106.4(16) . . . . ?
O6 C21 C22 F11 176.3(12) . . . . ?
C20 C21 C22 F11 -2.3(19) . . . . ?
O6 C21 C22 F11' 92.0(18) . . . . ?
C20 C21 C22 F11' -87(2) . . . . ?
O6 C21 C22 C21' 32.0(8) . . . . ?
C20 C21 C22 C21' -147(2) . . . . ?
O7 C19' C23 F14' -91.1(8) . . . . ?
C20' C19' C23 F14' 86.9(8) . . . . ?
O7 C19' C23 F15' 142.1(6) . . . . ?
C20' C19' C23 F15' -39.8(8) . . . . ?
O7 C19' C23 F15 -147.2(13) . . . . ?
C20' C19' C23 F15 30.9(14) . . . . ?
O7 C19' C23 F13' 26.3(8) . . . . ?
C20' C19' C23 F13' -155.6(6) . . . . ?
O7 C19' C23 F13 48.2(13) . . . . ?
C20' C19' C23 F13 -133.8(13) . . . . ?
O7 C19' C23 F14 -50.5(14) . . . . ?
C20' C19' C23 F14 127.6(13) . . . . ?
O7 C19' C23 C24 47(2) . . . . ?
C20' C19' C23 C24 -135(2) . . . . ?
C19' O7 C24 C25 -122(4) . . . . ?
Pr1 O7 C24 C25 -19(4) . . . . ?
C19' O7 C24 C23 68(3) . . . . ?
Pr1 O7 C24 C23 171.6(10) . . . . ?
F14' C23 C24 O7 -11(4) . . . . ?
F15' C23 C24 O7 -167(2) . . . . ?
F15 C23 C24 O7 -90(3) . . . . ?
F13' C23 C24 O7 93(3) . . . . ?
F13 C23 C24 O7 113(3) . . . . ?
F14 C23 C24 O7 22(3) . . . . ?
C19' C23 C24 O7 -69(3) . . . . ?
F14' C23 C24 C25 177.9(14) . . . . ?
F15' C23 C24 C25 22(2) . . . . ?
F15 C23 C24 C25 99(3) . . . . ?
F13' C23 C24 C25 -78.6(19) . . . . ?
F13 C23 C24 C25 -59(2) . . . . ?
F14 C23 C24 C25 -150(2) . . . . ?
C19' C23 C24 C25 120(3) . . . . ?
O7 C24 C25 C26 -6(4) . . . . ?
C23 C24 C25 C26 166(2) . . . . ?
C26' O8 C26 C25 147(3) . . . . ?
Pr1 O8 C26 C25 25(3) . . . . ?
C26' O8 C26 C27 -40.1(10) . . . . ?
Pr1 O8 C26 C27 -161.5(7) . . . . ?
C24 C25 C26 O8 0(4) . . . . ?
C24 C25 C26 C27 -173(2) . . . . ?
C19 O5 C24' C25' 123(2) . . . . ?
Pr1 O5 C24' C25' 21.2(9) . . . . ?
C19 O5 C24' C18 -60.6(19) . . . . ?
Pr1 O5 C24' C18 -162.6(3) . . . . ?
F8' C18 C24' O5 -83.9(7) . . . . ?
F9 C18 C24' O5 155.8(6) . . . . ?
F8 C18 C24' O5 -11.1(16) . . . . ?
F7' C18 C24' O5 36.6(8) . . . . ?
F7 C18 C24' O5 -95.0(10) . . . . ?
C19 C18 C24' O5 56.4(18) . . . . ?
F8' C18 C24' C25' 92.6(7) . . . . ?
F9 C18 C24' C25' -27.7(8) . . . . ?
F8 C18 C24' C25' 165.5(14) . . . . ?
F7' C18 C24' C25' -146.8(6) . . . . ?
F7 C18 C24' C25' 81.6(10) . . . . ?
C19 C18 C24' C25' -127.1(19) . . . . ?
O5 C24' C25' C26' 7.5(11) . . . . ?
C18 C24' C25' C26' -168.6(6) . . . . ?
C26 O8 C26' C25' -136.5(14) . . . . ?
Pr1 O8 C26' C25' -26.2(9) . . . . ?
C26 O8 C26' C27 42.5(12) . . . . ?
Pr1 O8 C26' C27 152.8(3) . . . . ?
C24' C25' C26' O8 -5.4(11) . . . . ?
C24' C25' C26' C27 175.6(6) . . . . ?
O8 C26' C27 F17' -174.2(5) . . . . ?
C25' C26' C27 F17' 4.9(8) . . . . ?
O8 C26' C27 F17 -132.9(10) . . . . ?
C25' C26' C27 F17 46.2(12) . . . . ?
O8 C26' C27 F18 64.3(6) . . . . ?
C25' C26' C27 F18 -116.6(6) . . . . ?
O8 C26' C27 F16' -52.9(6) . . . . ?
C25' C26' C27 F16' 126.2(6) . . . . ?
O8 C26' C27 F16 157.5(9) . . . . ?
C25' C26' C27 F16 -23.4(9) . . . . ?
O8 C26' C27 C26 -39.6(11) . . . . ?
C25' C26' C27 C26 139.5(13) . . . . ?
O8 C26 C27 F17' 120.2(14) . . . . ?
C25 C26 C27 F17' -65(2) . . . . ?
O8 C26 C27 F17 161.2(12) . . . . ?
C25 C26 C27 F17 -24(2) . . . . ?
O8 C26 C27 F18 -58.4(17) . . . . ?
C25 C26 C27 F18 116.0(17) . . . . ?
O8 C26 C27 F16' -155.5(18) . . . . ?
C25 C26 C27 F16' 18.9(15) . . . . ?
O8 C26 C27 F16 53.1(17) . . . . ?
C25 C26 C27 F16 -132.4(18) . . . . ?
O8 C26 C27 C26' 38.4(10) . . . . ?
C25 C26 C27 C26' -147(2) . . . . ?
