#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:56:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179907 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/03/7020345.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_7020345
loop_
_publ_author_name
'Thuesen, Christian Aa'
'Pedersen, Kasper S.'
'Schau-Magnussen, Magnus'
'Evangelisti, Marco'
'Vibenholt, Johan'
'Piligkos, Stergios'
'Weihe, Høgni'
'Bendix, Jesper'
_publ_section_title
;
 Fluoride-bridged {Ln2Cr2} polynuclear complexes from semi-labile
 mer-[CrF3(py)3] and [Ln(hfac)3(H2O)2].
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11284
_journal_page_last               11292
_journal_paper_doi               10.1039/c2dt31302b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C60 H36 Cr2 F42 N6 O12 Tb2'
_chemical_formula_sum            'C60 H36 Cr2 F42 N6 O12 Tb2'
_chemical_formula_weight         2252.79
_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                97.193(16)
_cell_angle_beta                 110.446(8)
_cell_angle_gamma                116.354(7)
_cell_formula_units_Z            1
_cell_length_a                   12.5395(9)
_cell_length_b                   13.2423(10)
_cell_length_c                   15.094(2)
_cell_measurement_reflns_used    68046
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      40.00
_cell_measurement_theta_min      2.04
_cell_volume                     1983.7(5)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics
;
Ortep-3 (Farrugia, 1997) and Mercury (Macrae et. al., 2006)
;
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            130374
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.128
_refine_diff_density_min         -.899
_refine_diff_density_rms         .119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         24542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.2144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                20391
_reflns_number_total             24542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31302b.txt
_cod_data_source_block           kcd796_2Ln
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1983.6(3)
_cod_database_code               7020345
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
Tb1 Tb 0.743197(6) 0.196845(6) 0.203274(4) 0.01445(2) Uani 1 1 d .
Cr1 Cr 0.52223(2) 0.17082(2) -0.082221(15) 0.01587(4) Uani 1 1 d .
F1 F 0.61360(8) 0.14678(8) 0.03726(6) 0.01813(14) Uani 1 1 d .
F2 F 0.41011(8) 0.00106(8) -0.15073(6) 0.01816(14) Uani 1 1 d .
F3 F 0.62250(10) 0.33296(9) -0.02005(7) 0.02463(17) Uani 1 1 d .
N1 N 0.65686(12) 0.17395(12) -0.13319(9) 0.0204(2) Uani 1 1 d .
N2 N 0.43159(13) 0.20366(12) -0.21044(9) 0.0211(2) Uani 1 1 d .
N3 N 0.37996(13) 0.15631(12) -0.03633(9) 0.0208(2) Uani 1 1 d .
O1 O 0.90564(10) 0.27676(11) 0.14127(8) 0.02222(19) Uani 1 1 d .
O2 O 0.87221(11) 0.10448(11) 0.23249(9) 0.02283(19) Uani 1 1 d .
O3 O 0.94832(11) 0.34458(12) 0.34028(8) 0.0265(2) Uani 1 1 d .
O4 O 0.74647(13) 0.15058(13) 0.35177(9) 0.0286(2) Uani 1 1 d .
O5 O 0.77385(11) 0.38247(10) 0.19244(8) 0.02185(18) Uani 1 1 d .
O6 O 0.58143(11) 0.21695(10) 0.23343(9) 0.02236(19) Uani 1 1 d .
C1 C 0.78428(15) 0.26564(17) -0.08495(12) 0.0275(3) Uani 1 1 d .
H1 H 0.8111 0.3266 -0.0271 0.033 Uiso 1 1 calc R
C2 C 0.87788(18) 0.2738(2) -0.11723(15) 0.0370(4) Uani 1 1 d .
H2 H 0.9676 0.3395 -0.0819 0.044 Uiso 1 1 calc R
C3 C 0.8391(2) 0.1853(2) -0.20133(16) 0.0382(4) Uani 1 1 d .
H3 H 0.9016 0.1893 -0.2246 0.046 Uiso 1 1 calc R
C4 C 0.7076(2) 0.09079(19) -0.25102(15) 0.0368(4) Uani 1 1 d .
H4 H 0.6786 0.0290 -0.3090 0.044 Uiso 1 1 calc R
C5 C 0.61889(18) 0.08742(16) -0.21504(13) 0.0287(3) Uani 1 1 d .
H5 H 0.5288 0.0223 -0.2490 0.034 Uiso 1 1 calc R
C6 C 0.30484(17) 0.12670(16) -0.27978(13) 0.0301(3) Uani 1 1 d .
H6 H 0.2538 0.0541 -0.2706 0.036 Uiso 1 1 calc R
C7 C 0.2459(2) 0.1501(2) -0.36470(15) 0.0424(5) Uani 1 1 d .
H7 H 0.1556 0.0943 -0.4126 0.051 Uiso 1 1 calc R
C8 C 0.3193(2) 0.2546(2) -0.37905(15) 0.0404(5) Uani 1 1 d .
H8 H 0.2807 0.2718 -0.4370 0.048 Uiso 1 1 calc R
C9 C 0.4497(2) 0.33394(18) -0.30773(15) 0.0359(4) Uani 1 1 d .
H9 H 0.5025 0.4068 -0.3157 0.043 Uiso 1 1 calc R
C10 C 0.50261(17) 0.30597(16) -0.22418(13) 0.0298(3) Uani 1 1 d .
H10 H 0.5923 0.3612 -0.1749 0.036 Uiso 1 1 calc R
C11 C 0.32335(15) 0.06617(14) -0.00418(11) 0.0226(2) Uani 1 1 d .
H11 H 0.3542 0.0123 0.0018 0.027 Uiso 1 1 calc R
C12 C 0.22158(18) 0.04880(18) 0.02059(14) 0.0307(3) Uani 1 1 d .
H12 H 0.1823 -0.0164 0.0424 0.037 Uiso 1 1 calc R
C13 C 0.1781(2) 0.1286(2) 0.01299(17) 0.0384(4) Uani 1 1 d .
H13 H 0.1082 0.1187 0.0293 0.046 Uiso 1 1 calc R
C14 C 0.2375(2) 0.2222(2) -0.01858(17) 0.0392(4) Uani 1 1 d .
H14 H 0.2094 0.2780 -0.0241 0.047 Uiso 1 1 calc R
C15 C 0.3387(2) 0.23400(18) -0.04210(14) 0.0306(3) Uani 1 1 d .
H15 H 0.3803 0.2993 -0.0630 0.037 Uiso 1 1 calc R
C21 C 1.12217(17) 0.40547(18) 0.16054(15) 0.0322(3) Uani 1 1 d .
C22 C 1.02246(14) 0.29888(15) 0.17714(11) 0.0225(2) Uani 1 1 d .
C23 C 1.07408(16) 0.23839(18) 0.23046(13) 0.0287(3) Uani 1 1 d .
H23 H 1.1650 0.2621 0.2517 0.034 Uiso 1 1 calc R
C24 C 0.99243(15) 0.14407(16) 0.25206(12) 0.0249(3) Uani 1 1 d .
C25 C 1.0507(2) 0.0766(2) 0.30737(16) 0.0361(4) Uani 1 1 d .
C31 C 1.1542(2) 0.4678(2) 0.48545(15) 0.0414(5) Uani 1 1 d .
C32 C 1.00861(18) 0.36058(18) 0.43076(12) 0.0311(3) Uani 1 1 d .
C33 C 0.9606(2) 0.2937(2) 0.48648(14) 0.0452(5) Uani 1 1 d .
H33 H 1.0169 0.3150 0.5557 0.054 Uiso 1 1 calc R
C34 C 0.8302(2) 0.1952(2) 0.44158(13) 0.0355(4) Uani 1 1 d .
C35 C 0.7811(3) 0.1342(3) 0.51182(17) 0.0544(7) Uani 1 1 d .
C41 C 0.7596(2) 0.54763(18) 0.16512(18) 0.0365(4) Uani 1 1 d .
C42 C 0.70784(16) 0.42994(14) 0.18730(12) 0.0243(3) Uani 1 1 d .
C43 C 0.59688(17) 0.39469(16) 0.20693(14) 0.0289(3) Uani 1 1 d .
H43 H 0.5543 0.4394 0.2004 0.035 Uiso 1 1 calc R
C44 C 0.55029(15) 0.29519(15) 0.23560(12) 0.0234(3) Uani 1 1 d .
C45 C 0.45453(18) 0.27689(17) 0.28153(15) 0.0319(3) Uani 1 1 d .
F4 F 1.1666(2) 0.37078(18) 0.10284(18) 0.0766(6) Uani 1 1 d .
F5 F 1.22815(16) 0.48242(18) 0.24537(14) 0.0826(7) Uani 1 1 d .
F6 F 1.06973(14) 0.46270(13) 0.11632(13) 0.0495(3) Uani 1 1 d .
F7 F 1.18010(16) 0.1247(2) 0.33617(16) 0.0781(7) Uani 1 1 d .
F8 F 0.9843(2) -0.03725(18) 0.25272(14) 0.0747(6) Uani 1 1 d .
F9 F 1.03707(14) 0.07750(15) 0.39066(10) 0.0483(3) Uani 1 1 d .
F10 F 1.23671(17) 0.43159(18) 0.5002(2) 0.1016(9) Uani 1 1 d .
F11 F 1.1799(2) 0.5346(2) 0.57098(15) 0.0935(8) Uani 1 1 d .
F12 F 1.18105(18) 0.54159(18) 0.43563(15) 0.0838(7) Uani 1 1 d .
F13 F 0.7723(4) 0.2048(3) 0.5733(2) 0.1305(13) Uani 1 1 d .
F14 F 0.8635(3) 0.1082(3) 0.56891(18) 0.1000(8) Uani 1 1 d .
F15 F 0.6667(3) 0.0338(3) 0.46358(16) 0.1131(11) Uani 1 1 d .
F16 F 0.84054(14) 0.56288(12) 0.12406(12) 0.0431(3) Uani 1 1 d .
F17 F 0.8244(2) 0.64016(14) 0.24839(15) 0.0770(6) Uani 1 1 d .
F18 F 0.65847(17) 0.55313(16) 0.10077(16) 0.0636(5) Uani 1 1 d .
F19 F 0.51651(15) 0.3036(2) 0.37852(11) 0.0749(6) Uani 1 1 d .
F20 F 0.39999(19) 0.34324(17) 0.26394(19) 0.0749(6) Uani 1 1 d .
F21 F 0.35334(13) 0.16559(12) 0.24559(11) 0.0450(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr .3209 .6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -.1723 4.1537 '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
F2 Tb1 F1 74.52(4) 2_655 .
F2 Tb1 O6 83.21(4) 2_655 .
F1 Tb1 O6 88.07(4) . .
F2 Tb1 O5 144.21(3) 2_655 .
F1 Tb1 O5 78.71(4) . .
O6 Tb1 O5 72.49(4) . .
F2 Tb1 O3 139.94(4) 2_655 .
F1 Tb1 O3 143.43(4) . .
O6 Tb1 O3 104.97(4) . .
O5 Tb1 O3 73.25(4) . .
F2 Tb1 O2 75.53(4) 2_655 .
F1 Tb1 O2 111.79(4) . .
O6 Tb1 O2 145.13(4) . .
O5 Tb1 O2 137.56(4) . .
O3 Tb1 O2 76.44(4) . .
F2 Tb1 O4 74.29(4) 2_655 .
F1 Tb1 O4 144.43(4) . .
O6 Tb1 O4 71.67(4) . .
O5 Tb1 O4 119.91(5) . .
O3 Tb1 O4 71.59(5) . .
O2 Tb1 O4 76.09(4) . .
F2 Tb1 O1 122.57(4) 2_655 .
F1 Tb1 O1 77.30(4) . .
O6 Tb1 O1 144.21(4) . .
O5 Tb1 O1 72.69(4) . .
O3 Tb1 O1 72.31(4) . .
O2 Tb1 O1 70.22(4) . .
O4 Tb1 O1 135.10(4) . .
F3 Cr1 F1 91.30(4) . .
F3 Cr1 F2 177.43(4) . .
F1 Cr1 F2 90.77(4) . .
F3 Cr1 N3 91.23(5) . .
F1 Cr1 N3 89.57(4) . .
F2 Cr1 N3 87.27(5) . .
F3 Cr1 N1 92.36(5) . .
F1 Cr1 N1 90.64(4) . .
F2 Cr1 N1 89.14(5) . .
N3 Cr1 N1 176.40(5) . .
F3 Cr1 N2 86.68(5) . .
F1 Cr1 N2 177.35(5) . .
F2 Cr1 N2 91.30(5) . .
N3 Cr1 N2 92.18(5) . .
N1 Cr1 N2 87.73(5) . .
Cr1 F1 Tb1 156.21(5) . .
Cr1 F2 Tb1 165.32(5) . 2_655
C1 N1 C5 119.09(14) . .
C1 N1 Cr1 119.30(11) . .
C5 N1 Cr1 121.59(11) . .
C6 N2 C10 118.56(13) . .
C6 N2 Cr1 122.57(10) . .
C10 N2 Cr1 118.87(11) . .
C15 N3 C11 118.68(14) . .
C15 N3 Cr1 120.64(11) . .
C11 N3 Cr1 120.63(10) . .
C22 O1 Tb1 129.04(10) . .
C24 O2 Tb1 131.41(11) . .
C32 O3 Tb1 136.59(13) . .
C34 O4 Tb1 134.82(13) . .
C42 O5 Tb1 134.72(10) . .
C44 O6 Tb1 135.02(10) . .
N1 C1 C2 121.76(17) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119.26(18) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 118.92(16) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C4 C5 119.15(19) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 121.82(17) . .
N1 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
N2 C6 C7 121.82(16) . .
N2 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C8 C7 C6 119.53(18) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 118.72(16) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C8 C9 C10 119.07(17) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N2 C10 C9 122.29(16) . .
N2 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
N3 C11 C12 122.32(15) . .
N3 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C11 C12 C13 118.64(17) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
C14 C13 C12 119.09(16) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C14 C15 119.11(17) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
N3 C15 C14 122.14(17) . .
N3 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
F6 C21 F5 108.2(2) . .
F6 C21 F4 106.12(17) . .
F5 C21 F4 106.20(19) . .
F6 C21 C22 112.88(14) . .
F5 C21 C22 111.63(16) . .
F4 C21 C22 111.41(17) . .
O1 C22 C23 128.07(14) . .
O1 C22 C21 115.87(14) . .
C23 C22 C21 116.06(13) . .
C24 C23 C22 119.92(13) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
O2 C24 C23 127.88(14) . .
O2 C24 C25 113.45(15) . .
C23 C24 C25 118.67(14) . .
F8 C25 F7 110.3(2) . .
F8 C25 F9 105.50(19) . .
F7 C25 F9 105.57(18) . .
F8 C25 C24 111.02(16) . .
F7 C25 C24 113.61(17) . .
F9 C25 C24 110.43(16) . .
F10 C31 F12 107.1(2) . .
F10 C31 F11 110.0(2) . .
F12 C31 F11 104.0(2) . .
F10 C31 C32 110.5(2) . .
F12 C31 C32 113.17(17) . .
F11 C31 C32 111.8(2) . .
O3 C32 C33 127.70(18) . .
O3 C32 C31 114.85(18) . .
C33 C32 C31 117.45(17) . .
C32 C33 C34 120.40(16) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
O4 C34 C33 128.34(18) . .
O4 C34 C35 115.1(2) . .
C33 C34 C35 116.57(18) . .
F15 C35 F13 109.1(3) . .
F15 C35 F14 105.6(3) . .
F13 C35 F14 105.2(3) . .
F15 C35 C34 113.01(19) . .
F13 C35 C34 111.1(2) . .
F14 C35 C34 112.4(2) . .
F16 C41 F17 107.86(19) . .
F16 C41 F18 106.05(18) . .
F17 C41 F18 107.34(19) . .
F16 C41 C42 113.57(15) . .
F17 C41 C42 110.69(18) . .
F18 C41 C42 111.04(17) . .
O5 C42 C43 128.15(15) . .
O5 C42 C41 115.86(14) . .
C43 C42 C41 115.79(15) . .
C44 C43 C42 119.81(15) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
O6 C44 C43 127.93(14) . .
O6 C44 C45 113.53(15) . .
C43 C44 C45 118.44(15) . .
F19 C45 F21 107.02(19) . .
F19 C45 F20 107.85(19) . .
F21 C45 F20 105.62(17) . .
F19 C45 C44 110.72(15) . .
F21 C45 C44 112.55(15) . .
F20 C45 C44 112.74(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 F2 2.2658(9) 2_655
Tb1 F1 2.2675(9) .
Tb1 O6 2.3424(10) .
Tb1 O5 2.3500(11) .
Tb1 O3 2.3500(13) .
Tb1 O2 2.3877(11) .
Tb1 O4 2.3880(11) .
Tb1 O1 2.4106(10) .
Cr1 F3 1.8291(11) .
Cr1 F1 1.9210(8) .
Cr1 F2 1.9223(10) .
Cr1 N3 2.0716(13) .
Cr1 N1 2.0728(13) .
Cr1 N2 2.0831(12) .
F2 Tb1 2.2659(9) 2_655
N1 C1 1.342(2) .
N1 C5 1.348(2) .
N2 C6 1.339(2) .
N2 C10 1.342(2) .
N3 C15 1.341(2) .
N3 C11 1.3408(19) .
O1 C22 1.2450(17) .
O2 C24 1.2582(18) .
O3 C32 1.243(2) .
O4 C34 1.242(2) .
O5 C42 1.2311(19) .
O6 C44 1.2596(19) .
C1 C2 1.388(2) .
C1 H1 0.9500 .
C2 C3 1.383(3) .
C2 H2 0.9500 .
C3 C4 1.384(3) .
C3 H3 0.9500 .
C4 C5 1.385(2) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.387(2) .
C6 H6 0.9500 .
C7 C8 1.376(3) .
C7 H7 0.9500 .
C8 C9 1.378(3) .
C8 H8 0.9500 .
C9 C10 1.385(2) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.384(2) .
C11 H11 0.9500 .
C12 C13 1.387(3) .
C12 H12 0.9500 .
C13 C14 1.377(3) .
C13 H13 0.9500 .
C14 C15 1.383(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C21 F6 1.310(2) .
C21 F5 1.314(3) .
C21 F4 1.321(2) .
C21 C22 1.536(2) .
C22 C23 1.402(2) .
C23 C24 1.384(2) .
C23 H23 0.9500 .
C24 C25 1.539(2) .
C25 F8 1.320(3) .
C25 F7 1.322(2) .
C25 F9 1.326(2) .
C31 F10 1.287(3) .
C31 F12 1.304(3) .
C31 F11 1.312(3) .
C31 C32 1.544(3) .
C32 C33 1.386(3) .
C33 C34 1.395(3) .
C33 H33 0.9500 .
C34 C35 1.544(3) .
C35 F15 1.300(4) .
C35 F13 1.302(4) .
C35 F14 1.303(4) .
C41 F16 1.321(2) .
C41 F17 1.326(3) .
C41 F18 1.340(3) .
C41 C42 1.532(2) .
C42 C43 1.410(2) .
C43 C44 1.379(2) .
C43 H43 0.9500 .
C44 C45 1.532(2) .
C45 F19 1.305(3) .
C45 F21 1.317(2) .
C45 F20 1.332(2) .
