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#$Date: 2019-11-17 12:48:59 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/78/7047855.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_7047855
loop_
_publ_author_name
'Fatila, Elisabeth M.'
'Maahs, Adam C.'
'Hetherington, Erin E.'
'Cooper, Brandon J.'
'Cooper, Riley E.'
'Daanen, Nick N.'
'Jennings, Michael'
'Skrabalak, Sara E.'
'Preuss, Kathryn E.'
_publ_section_title
;
 Stoichiometric control: 8- and 10-coordinate Ln(hfac)₃(bpy)
 and Ln(hfac)₃(bpy)₂ complexes of the early
 lanthanides La-Sm.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16232
_journal_page_last               16241
_journal_paper_doi               10.1039/c8dt03286f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C35 H19 F18 N4 O6 Sm'
_chemical_formula_sum            'C35 H19 F18 N4 O6 Sm'
_chemical_formula_weight         1083.89
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-10-07 deposited with the CCDC.
2018-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.775(4)
_cell_length_b                   11.724(2)
_cell_length_c                   18.017(4)
_cell_measurement_reflns_used    14869
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     4033.3(18)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'Mercury 3.10.2'
_computing_publication_material  'Microsoft Office 2013'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL V6.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.578
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: anhydrous toluene/hexane'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.203
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00079(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+35.7264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3215
_reflns_number_total             3564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03286f2.cif
_cod_data_source_block           k11211
_cod_depositor_comments
'Adding full bibliography for 7047848--7047856.cif.'
_cod_original_cell_volume        4033.3(17)
_cod_database_code               7047855
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.808
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
PR Sm 0.500000 0.80620(3) 0.750000 0.02754(17) Uani 1 2 d S TU P A .
N1 N 0.5227(2) 0.8520(4) 0.9088(3) 0.0332(9) Uani 1 1 d . U . . .
C2 C 0.5886(3) 0.8643(5) 0.9712(3) 0.0383(12) Uani 1 1 d . U . . .
H2A H 0.625074 0.868956 0.956664 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6064(4) 0.8706(5) 1.0564(4) 0.0448(14) Uani 1 1 d . U . . .
H3A H 0.653619 0.880436 1.099055 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5532(4) 0.8621(6) 1.0767(4) 0.0518(16) Uani 1 1 d . U . . .
H4A H 0.563394 0.864528 1.134183 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4854(4) 0.8500(5) 1.0134(4) 0.0486(14) Uani 1 1 d . U . . .
H5A H 0.448454 0.843957 1.027070 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4708(3) 0.8465(5) 0.9297(4) 0.0379(12) Uani 1 1 d . U . . .
C7 C 0.3982(3) 0.8415(5) 0.8579(4) 0.0389(12) Uani 1 1 d . U . . .
C8 C 0.3400(4) 0.8406(7) 0.8710(5) 0.0591(18) Uani 1 1 d . U . . .
H8A H 0.346005 0.837115 0.926808 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2734(4) 0.8448(7) 0.8021(5) 0.0649(19) Uani 1 1 d . U . . .
H9A H 0.233423 0.843770 0.810176 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2658(3) 0.8505(6) 0.7229(5) 0.0537(16) Uani 1 1 d . U . . .
H10A H 0.220632 0.854554 0.674697 0.064 Uiso 1 1 calc R U . . .
C11 C 0.3255(3) 0.8501(6) 0.7145(4) 0.0466(14) Uani 1 1 d . U . . .
H11A H 0.320192 0.853685 0.659061 0.056 Uiso 1 1 calc R U . . .
N12 N 0.3907(2) 0.8449(4) 0.7802(3) 0.0375(10) Uani 1 1 d . U . . .
O21 O 0.53110(19) 0.6408(3) 0.6917(2) 0.0345(8) Uani 1 1 d . U . . .
C22A C 0.5031(4) 0.5580(7) 0.6471(5) 0.0366(16) Uani 0.7 1 d . U P A 1
C23A C 0.4317(5) 0.5343(7) 0.6064(6) 0.051(2) Uani 0.7 1 d . U P A 1
H23A H 0.415648 0.464001 0.577130 0.062 Uiso 0.7 1 calc R U P A 1
C24A C 0.3842(6) 0.6093(10) 0.6072(7) 0.041(2) Uani 0.7 1 d . U P A 1
C22B C 0.5625(10) 0.5584(17) 0.7138(12) 0.039(4) Uani 0.3 1 d . U P A 3
C23B C 0.6104(10) 0.5300(17) 0.8011(13) 0.043(4) Uani 0.3 1 d . U P A 3
H23B H 0.631205 0.456584 0.816543 0.052 Uiso 0.3 1 calc R U P A 3
C24B C 0.6257(12) 0.620(2) 0.8651(16) 0.034(5) Uani 0.3 1 d . U P A 3
O25 O 0.39548(18) 0.7078(3) 0.6433(2) 0.0332(8) Uani 1 1 d . U . . .
C26 C 0.5535(4) 0.4713(5) 0.6412(4) 0.0600(17) Uani 1 1 d D U . . .
C27 C 0.3101(4) 0.5761(5) 0.5572(4) 0.072(2) Uani 1 1 d D U . . .
F21A F 0.5240(5) 0.4045(8) 0.5716(6) 0.097(2) Uani 0.52 1 d D U P A 1
F22A F 0.5840(7) 0.3817(8) 0.6869(6) 0.095(2) Uani 0.52 1 d D U P A 1
F23A F 0.6019(8) 0.5210(17) 0.6287(10) 0.133(4) Uani 0.52 1 d D U P A 1
F21B F 0.5924(6) 0.4299(10) 0.7145(6) 0.097(2) Uani 0.48 1 d D U P A 2
F22B F 0.5839(7) 0.5145(11) 0.6038(8) 0.095(2) Uani 0.48 1 d D U P A 2
F23B F 0.4960(6) 0.4244(15) 0.6004(9) 0.133(4) Uani 0.48 1 d D U P A 2
F24A F 0.2913(10) 0.6158(18) 0.4847(7) 0.182(6) Uani 0.55 1 d D U P A 1
F25A F 0.2934(4) 0.4690(8) 0.5537(9) 0.104(3) Uani 0.55 1 d D U P A 1
F26A F 0.2650(7) 0.6243(13) 0.5794(14) 0.149(4) Uani 0.55 1 d D U P A 1
F24B F 0.2873(10) 0.527(3) 0.6050(10) 0.182(6) Uani 0.45 1 d D U P A 2
F25B F 0.2664(5) 0.6433(10) 0.5091(12) 0.104(3) Uani 0.45 1 d D U P A 2
F26B F 0.3110(8) 0.4837(14) 0.5137(14) 0.149(4) Uani 0.45 1 d D U P A 2
O31 O 0.43115(19) 0.9809(3) 0.6865(2) 0.0335(8) Uani 1 1 d . U . . .
C32 C 0.4391(3) 1.0855(5) 0.6963(3) 0.0322(11) Uani 1 1 d . U . . .
C33 C 0.500000 1.1463(7) 0.750000 0.0402(18) Uani 1 2 d S TU P . .
H33A H 0.500000 1.227326 0.749999 0.060 Uiso 1 2 calc R U P . .
C34 C 0.3724(4) 1.1547(5) 0.6428(4) 0.0462(14) Uani 1 1 d . U . . .
F31 F 0.3294(3) 1.1474(6) 0.6741(4) 0.110(2) Uani 1 1 d D U . . .
F32 F 0.3835(3) 1.2634(4) 0.6365(4) 0.103(2) Uani 1 1 d D U . . .
F33 F 0.3382(2) 1.1162(4) 0.5648(2) 0.0637(11) Uani 1 1 d D U . . .
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'
Sm Sm -0.1638 3.4418 '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
O25 PR O25 123.82(17) 2_656 .
O25 PR O21 68.59(12) 2_656 2_656
O25 PR O21 67.66(12) . 2_656
O25 PR O21 67.66(12) 2_656 .
O25 PR O21 68.59(12) . .
O21 PR O21 75.40(18) 2_656 .
O25 PR O31 84.20(12) 2_656 2_656
O25 PR O31 151.87(12) . 2_656
O21 PR O31 133.54(12) 2_656 2_656
O21 PR O31 128.56(12) . 2_656
O25 PR O31 151.87(12) 2_656 .
O25 PR O31 84.20(12) . .
O21 PR O31 128.56(12) 2_656 .
O21 PR O31 133.54(12) . .
O31 PR O31 67.97(17) 2_656 .
O25 PR N1 68.64(13) 2_656 .
O25 PR N1 123.40(13) . .
O21 PR N1 69.65(13) 2_656 .
O21 PR N1 131.36(13) . .
O31 PR N1 65.50(12) 2_656 .
O31 PR N1 94.97(13) . .
O25 PR N1 123.40(13) 2_656 2_656
O25 PR N1 68.64(13) . 2_656
O21 PR N1 131.36(13) 2_656 2_656
O21 PR N1 69.65(13) . 2_656
O31 PR N1 94.97(13) 2_656 2_656
O31 PR N1 65.50(12) . 2_656
N1 PR N1 157.19(19) . 2_656
O25 PR N12 70.34(14) 2_656 2_656
O25 PR N12 119.57(13) . 2_656
O21 PR N12 131.75(13) 2_656 2_656
O21 PR N12 66.30(13) . 2_656
O31 PR N12 63.89(13) 2_656 2_656
O31 PR N12 99.40(14) . 2_656
N1 PR N12 116.36(14) . 2_656
N1 PR N12 59.33(14) 2_656 2_656
O25 PR N12 119.57(13) 2_656 .
O25 PR N12 70.34(14) . .
O21 PR N12 66.30(13) 2_656 .
O21 PR N12 131.75(14) . .
O31 PR N12 99.40(14) 2_656 .
O31 PR N12 63.89(13) . .
N1 PR N12 59.33(14) . .
N1 PR N12 116.36(14) 2_656 .
N12 PR N12 160.8(2) 2_656 .
C2 N1 C6 118.2(5) . .
C2 N1 PR 119.1(3) . .
C6 N1 PR 122.0(4) . .
N1 C2 C3 123.3(6) . .
N1 C2 H2A 118.3 . .
C3 C2 H2A 118.3 . .
C4 C3 C2 117.8(6) . .
C4 C3 H3A 121.1 . .
C2 C3 H3A 121.1 . .
C5 C4 C3 119.6(6) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C4 C5 C6 120.0(6) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
N1 C6 C5 121.1(6) . .
N1 C6 C7 116.2(5) . .
C5 C6 C7 122.6(5) . .
N12 C7 C8 121.1(6) . .
N12 C7 C6 117.0(5) . .
C8 C7 C6 121.7(6) . .
C9 C8 C7 119.5(7) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C10 C9 C8 119.5(6) . .
C10 C9 H9A 120.3 . .
C8 C9 H9A 120.3 . .
C9 C10 C11 118.0(7) . .
C9 C10 H10A 121.0 . .
C11 C10 H10A 121.0 . .
N12 C11 C10 123.8(6) . .
N12 C11 H11A 118.1 . .
C10 C11 H11A 118.1 . .
C7 N12 C11 118.1(5) . .
C7 N12 PR 122.0(4) . .
C11 N12 PR 119.2(4) . .
C22B O21 PR 139.8(10) . .
C22A O21 PR 139.3(5) . .
O21 C22A C23A 125.7(8) . .
O21 C22A C26 115.1(7) . .
C23A C22A C26 119.0(7) . .
C24A C23A C22A 121.8(9) . .
C24A C23A H23A 119.1 . .
C22A C23A H23A 119.1 . .
O25 C24A C23A 128.5(10) . .
O25 C24A C27 115.5(9) . .
C23A C24A C27 116.0(10) . .
O21 C22B C23B 125.0(17) . .
O21 C22B C26 116.0(15) . .
C23B C22B C26 118.9(15) . .
C22B C23B C24B 117.3(18) . .
C22B C23B H23B 121.4 . .
C24B C23B H23B 121.4 . .
O25 C24B C23B 129(2) 2_656 .
O25 C24B C27 125(2) 2_656 2_656
C24B O25 PR 135.5(13) 2_656 .
C24A O25 PR 134.2(6) . .
F23B C26 F22B 120.3(11) . .
F23B C26 F21B 115.3(12) . .
F22B C26 F21B 116.8(10) . .
F22A C26 F23A 105.0(11) . .
F22A C26 F21A 89.4(7) . .
F23A C26 F21A 99.1(11) . .
F22A C26 C22A 130.9(8) . .
F23A C26 C22A 112.1(10) . .
F21A C26 C22A 114.3(6) . .
F24A C27 F25A 111.3(12) . .
F25B C27 F24B 109.9(12) . .
F24A C27 F26A 103.5(12) . .
F25A C27 F26A 101.2(10) . .
F25B C27 F26B 109.3(12) . .
F24B C27 F26B 98.3(13) . .
F24A C27 C24A 104.5(11) . .
F25A C27 C24A 118.9(7) . .
F26A C27 C24A 116.6(9) . .
F24A C27 C24B 121.9(15) . 2_656
F25A C27 C24B 119.0(12) . 2_656
F26A C27 C24B 93.7(12) . 2_656
C24A C27 C24B 24.8(8) . 2_656
C32 O31 PR 138.0(3) . .
O31 C32 C33 128.4(5) . .
O31 C32 C34 114.2(5) . .
C33 C32 C34 117.4(5) . .
C32 C33 C32 119.0(7) 2_656 .
C32 C33 H33A 120.5 2_656 .
C32 C33 H33A 120.5 . .
F31 C34 F32 107.5(6) . .
F31 C34 F33 106.5(6) . .
F32 C34 F33 105.9(5) . .
F31 C34 C32 110.6(5) . .
F32 C34 C32 114.3(6) . .
F33 C34 C32 111.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
PR O25 2.449(4) 2_656
PR O25 2.449(4) .
PR O21 2.451(4) 2_656
PR O21 2.451(4) .
PR O31 2.471(4) 2_656
PR O31 2.471(4) .
PR N1 2.713(4) .
PR N1 2.713(4) 2_656
PR N12 2.722(5) 2_656
PR N12 2.722(5) .
N1 C2 1.339(7) .
N1 C6 1.353(7) .
C2 C3 1.393(8) .
C2 H2A 0.9500 .
C3 C4 1.375(9) .
C3 H3A 0.9500 .
C4 C5 1.372(10) .
C4 H4A 0.9500 .
C5 C6 1.385(8) .
C5 H5A 0.9500 .
C6 C7 1.487(9) .
C7 N12 1.331(7) .
C7 C8 1.396(8) .
C8 C9 1.383(11) .
C8 H8A 0.9500 .
C9 C10 1.355(11) .
C9 H9A 0.9500 .
C10 C11 1.380(9) .
C10 H10A 0.9500 .
C11 N12 1.344(8) .
C11 H11A 0.9500 .
O21 C22B 1.14(2) .
O21 C22A 1.219(8) .
C22A C23A 1.391(12) .
C22A C26 1.536(11) .
C23A C24A 1.363(16) .
C23A H23A 0.9500 .
C24A O25 1.290(13) .
C24A C27 1.474(14) .
C22B C23B 1.45(3) .
C22B C26 1.60(2) .
C23B C24B 1.48(3) .
C23B H23B 0.9500 .
C24B O25 1.11(3) 2_656
C24B C27 1.52(2) 2_656
C26 F23B 1.234(10) .
C26 F22B 1.257(11) .
C26 F21B 1.274(10) .
C26 F22A 1.303(10) .
C26 F23A 1.316(12) .
C26 F21A 1.351(9) .
C27 F25B 1.218(10) .
C27 F24A 1.256(11) .
C27 F25A 1.300(10) .
C27 F24B 1.316(13) .
C27 F26A 1.348(11) .
C27 F26B 1.344(12) .
O31 C32 1.239(6) .
C32 C33 1.404(7) .
C32 C34 1.533(8) .
C33 H33A 0.9500 .
C34 F31 1.308(8) .
C34 F32 1.312(8) .
C34 F33 1.315(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_4
C6 N1 C2 C3 0.7(8) .
PR N1 C2 C3 -169.9(4) .
N1 C2 C3 C4 0.9(9) .
C2 C3 C4 C5 -1.2(9) .
C3 C4 C5 C6 0.0(10) .
C2 N1 C6 C5 -2.0(8) .
PR N1 C6 C5 168.4(4) .
C2 N1 C6 C7 175.6(5) .
PR N1 C6 C7 -14.1(6) .
C4 C5 C6 N1 1.7(9) .
C4 C5 C6 C7 -175.7(6) .
N1 C6 C7 N12 -1.2(7) .
C5 C6 C7 N12 176.3(6) .
N1 C6 C7 C8 -177.2(6) .
C5 C6 C7 C8 0.3(9) .
N12 C7 C8 C9 -0.8(11) .
C6 C7 C8 C9 175.0(6) .
C7 C8 C9 C10 -0.4(12) .
C8 C9 C10 C11 0.9(12) .
C9 C10 C11 N12 -0.3(11) .
C8 C7 N12 C11 1.4(9) .
C6 C7 N12 C11 -174.6(5) .
C8 C7 N12 PR -168.1(5) .
C6 C7 N12 PR 15.9(7) .
C10 C11 N12 C7 -0.9(10) .
C10 C11 N12 PR 168.9(5) .
PR O21 C22A C23A 4.3(13) .
PR O21 C22A C26 -172.2(4) .
O21 C22A C23A C24A 5.6(15) .
C26 C22A C23A C24A -178.1(9) .
C22A C23A C24A O25 -0.4(17) .
C22A C23A C24A C27 176.5(8) .
PR O21 C22B C23B -11(3) .
PR O21 C22B C26 170.6(5) .
O21 C22B C23B C24B -7(3) .
C26 C22B C23B C24B 170.7(16) .
C22B C23B C24B O25 2(3) 2_656
C22B C23B C24B C27 -165.3(16) 2_656
C23A C24A O25 PR -14.0(15) .
C27 C24A O25 PR 169.0(5) .
O21 C22A C26 F22A 90.5(12) .
C23A C22A C26 F22A -86.2(12) .
O21 C22A C26 F23A -45.6(12) .
C23A C22A C26 F23A 137.7(11) .
O21 C22A C26 F21A -157.4(8) .
C23A C22A C26 F21A 25.9(12) .
O25 C24A C27 F24A 88.3(14) .
C23A C24A C27 F24A -89.1(14) .
O25 C24A C27 F25A -147.0(11) .
C23A C24A C27 F25A 35.7(15) .
O25 C24A C27 F26A -25.3(15) .
C23A C24A C27 F26A 157.3(13) .
PR O31 C32 C33 6.0(8) .
PR O31 C32 C34 -173.1(3) .
O31 C32 C33 C32 -2.9(4) 2_656
C34 C32 C33 C32 176.2(5) 2_656
O31 C32 C34 F31 74.5(7) .
C33 C32 C34 F31 -104.6(6) .
O31 C32 C34 F32 -164.0(5) .
C33 C32 C34 F32 16.8(7) .
O31 C32 C34 F33 -43.9(7) .
C33 C32 C34 F33 137.0(5) .
