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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/7/04/78/7047854.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_7047854
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 Pr'
_chemical_formula_sum            'C35 H19 F18 N4 O6 Pr'
_chemical_formula_weight         1074.45
_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                 118.89(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.786(4)
_cell_length_b                   11.792(2)
_cell_length_c                   18.081(4)
_cell_measurement_reflns_used    7953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     4066.9(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  0.0631
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16383
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.573
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methylene chloride/hexanes'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.533
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00072(12)
_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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         3594
_refine_ls_number_restraints     525
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²+27.3342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2988
_reflns_number_total             3594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03286f2.cif
_cod_data_source_block           k11208
_cod_depositor_comments
'Adding full bibliography for 7047848--7047856.cif.'
_cod_database_code               7047854
_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   0.741
_shelx_estimated_absorpt_t_max   0.836
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 Pr 0.500000 0.80687(3) 0.750000 0.03331(17) Uani 1 2 d S TU P A .
N1 N 0.5225(2) 0.8524(4) 0.9096(3) 0.0390(10) Uani 1 1 d . U . . .
C2 C 0.5883(3) 0.8641(4) 0.9723(3) 0.0423(12) Uani 1 1 d . U . . .
H2A H 0.624832 0.869064 0.958005 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6061(3) 0.8693(5) 1.0569(3) 0.0490(14) Uani 1 1 d . U . . .
H3A H 0.653573 0.877695 1.099558 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5529(4) 0.8621(5) 1.0775(4) 0.0563(15) Uani 1 1 d . U . . .
H4A H 0.563162 0.864350 1.134831 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4849(3) 0.8515(5) 1.0137(4) 0.0532(14) Uani 1 1 d . U . . .
H5A H 0.447720 0.846437 1.026797 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4706(3) 0.8483(4) 0.9300(3) 0.0404(12) Uani 1 1 d . U . . .
C7 C 0.3979(3) 0.8441(4) 0.8590(4) 0.0423(12) Uani 1 1 d . U . . .
C8 C 0.3392(3) 0.8432(6) 0.8711(4) 0.0627(17) Uani 1 1 d . U . . .
H8A H 0.344862 0.840168 0.926591 0.075 Uiso 1 1 calc R U . . .
C9 C 0.2729(3) 0.8469(6) 0.8020(5) 0.0686(19) Uani 1 1 d . U . . .
H9A H 0.232711 0.845702 0.809571 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2654(3) 0.8521(5) 0.7232(4) 0.0583(16) Uani 1 1 d . U . . .
H10A H 0.220311 0.856782 0.674858 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3249(3) 0.8505(5) 0.7152(4) 0.0529(15) Uani 1 1 d . U . . .
H11A H 0.319662 0.852774 0.659918 0.064 Uiso 1 1 calc R U . . .
N12 N 0.3901(2) 0.8458(4) 0.7807(3) 0.0437(10) Uani 1 1 d . U . . .
O21 O 0.53166(18) 0.6391(3) 0.6911(2) 0.0386(8) Uani 1 1 d . U . . .
C22A C 0.5028(4) 0.5571(6) 0.6467(4) 0.0414(16) Uani 0.75 1 d . U P A 1
C23A C 0.4314(4) 0.5340(7) 0.6045(5) 0.056(2) Uani 0.75 1 d . U P A 1
H23A H 0.415229 0.465257 0.573721 0.067 Uiso 0.75 1 calc R U P A 1
C24A C 0.3838(5) 0.6085(8) 0.6063(5) 0.043(2) Uani 0.75 1 d . U P A 1
C22B C 0.5633(11) 0.5608(19) 0.7160(14) 0.040(4) Uani 0.25 1 d . U P A 3
C23B C 0.6111(12) 0.5319(19) 0.8000(15) 0.048(5) Uani 0.25 1 d . U P A 3
H23B H 0.630519 0.457866 0.813541 0.058 Uiso 0.25 1 calc R U P A 3
C24B C 0.6297(13) 0.615(2) 0.8638(17) 0.039(6) Uani 0.25 1 d . U P A 3
O25 O 0.39438(17) 0.7057(3) 0.6422(2) 0.0385(8) Uani 1 1 d . U . . .
C26 C 0.5528(4) 0.4707(5) 0.6399(4) 0.0649(17) Uani 1 1 d D U . . .
C27 C 0.3090(3) 0.5747(5) 0.5564(4) 0.0741(19) Uani 1 1 d D U . . .
F21A F 0.5231(5) 0.4030(8) 0.5703(6) 0.104(3) Uani 0.55 1 d D U P A 1
F22A F 0.5826(10) 0.3828(9) 0.6876(7) 0.132(5) Uani 0.55 1 d D U P A 1
F23A F 0.6005(7) 0.5228(13) 0.6286(10) 0.091(4) Uani 0.55 1 d D U P A 1
F21B F 0.5932(8) 0.4310(12) 0.7140(7) 0.107(5) Uani 0.45 1 d D U P A 2
F23B F 0.4975(9) 0.416(2) 0.6013(13) 0.211(9) Uani 0.45 1 d D U P A 2
F22B F 0.5813(13) 0.508(2) 0.5982(13) 0.129(7) Uani 0.45 1 d D U P A 2
F24A F 0.2807(7) 0.566(2) 0.6047(8) 0.172(7) Uani 0.51 1 d D U P A 1
F25A F 0.2696(5) 0.6370(15) 0.4990(10) 0.127(6) Uani 0.51 1 d D U P A 1
F26A F 0.3043(9) 0.4842(13) 0.5126(14) 0.180(8) Uani 0.51 1 d D U P A 1
F24B F 0.3017(14) 0.617(2) 0.4863(10) 0.212(9) Uani 0.49 1 d D U P A 2
F25B F 0.2932(6) 0.4700(10) 0.5637(13) 0.133(7) Uani 0.49 1 d D U P A 2
F26B F 0.2603(7) 0.6344(15) 0.5588(17) 0.169(7) Uani 0.49 1 d D U P A 2
O31 O 0.43072(17) 0.9845(3) 0.6863(2) 0.0387(8) Uani 1 1 d . U . . .
C32 C 0.4391(3) 1.0888(5) 0.6965(3) 0.0383(11) Uani 1 1 d . U . . .
C33 C 0.500000 1.1466(7) 0.750000 0.0452(18) Uani 1 2 d S TU P . .
H33A H 0.500001 1.227173 0.749999 0.068 Uiso 1 2 calc R U P . .
C34 C 0.3727(3) 1.1570(5) 0.6433(4) 0.0513(14) Uani 1 1 d . U . . .
F31 F 0.3291(3) 1.1498(5) 0.6738(3) 0.120(2) Uani 1 1 d . U . . .
F32 F 0.3836(2) 1.2655(3) 0.6374(3) 0.1142(19) Uani 1 1 d . U . . .
F33 F 0.33837(18) 1.1206(3) 0.5648(2) 0.0712(11) Uani 1 1 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'
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
O25 Pr O25 122.64(16) . 2_656
O25 Pr O21 68.10(11) . .
O25 Pr O21 67.20(11) 2_656 .
O25 Pr O21 67.20(11) . 2_656
O25 Pr O21 68.11(11) 2_656 2_656
O21 Pr O21 75.21(17) . 2_656
O25 Pr O31 151.99(11) . 2_656
O25 Pr O31 85.26(11) 2_656 2_656
O21 Pr O31 128.86(11) . 2_656
O21 Pr O31 133.91(11) 2_656 2_656
O25 Pr O31 85.26(11) . .
O25 Pr O31 151.99(11) 2_656 .
O21 Pr O31 133.91(11) . .
O21 Pr O31 128.86(11) 2_656 .
O31 Pr O31 67.04(16) 2_656 .
O25 Pr N1 123.17(12) . .
O25 Pr N1 68.98(12) 2_656 .
O21 Pr N1 131.29(12) . .
O21 Pr N1 69.59(12) 2_656 .
O31 Pr N1 65.87(12) 2_656 .
O31 Pr N1 94.67(12) . .
O25 Pr N1 68.98(12) . 2_656
O25 Pr N1 123.17(12) 2_656 2_656
O21 Pr N1 69.59(12) . 2_656
O21 Pr N1 131.29(12) 2_656 2_656
O31 Pr N1 94.67(12) 2_656 2_656
O31 Pr N1 65.87(12) . 2_656
N1 Pr N1 157.35(18) . 2_656
O25 Pr N12 70.83(13) . .
O25 Pr N12 119.26(13) 2_656 .
O21 Pr N12 131.80(13) . .
O21 Pr N12 66.31(12) 2_656 .
O31 Pr N12 99.06(12) 2_656 .
O31 Pr N12 64.14(12) . .
N1 Pr N12 58.88(13) . .
N1 Pr N12 116.82(13) 2_656 .
O25 Pr N12 119.26(13) . 2_656
O25 Pr N12 70.83(13) 2_656 2_656
O21 Pr N12 66.31(12) . 2_656
O21 Pr N12 131.80(12) 2_656 2_656
O31 Pr N12 64.14(12) 2_656 2_656
O31 Pr N12 99.06(13) . 2_656
N1 Pr N12 116.82(13) . 2_656
N1 Pr N12 58.88(13) 2_656 2_656
N12 Pr N12 160.76(19) . 2_656
C2 N1 C6 118.0(5) . .
C2 N1 Pr 119.1(3) . .
C6 N1 Pr 122.3(3) . .
N1 C2 C3 123.6(5) . .
N1 C2 H2A 118.2 . .
C3 C2 H2A 118.2 . .
C4 C3 C2 118.1(6) . .
C4 C3 H3A 121.0 . .
C2 C3 H3A 121.0 . .
C5 C4 C3 119.0(5) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C4 C5 C6 120.0(6) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
N1 C6 C5 121.3(5) . .
N1 C6 C7 116.9(5) . .
C5 C6 C7 121.8(5) . .
N12 C7 C8 120.4(5) . .
N12 C7 C6 116.8(5) . .
C8 C7 C6 122.8(5) . .
C9 C8 C7 119.6(6) . .
C9 C8 H8A 120.2 . .
C7 C8 H8A 120.2 . .
C10 C9 C8 119.7(6) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C9 C10 C11 118.0(6) . .
C9 C10 H10A 121.0 . .
C11 C10 H10A 121.0 . .
N12 C11 C10 124.0(6) . .
N12 C11 H11A 118.0 . .
C10 C11 H11A 118.0 . .
C11 N12 C7 118.3(5) . .
C11 N12 Pr 118.8(4) . .
C7 N12 Pr 122.2(3) . .
C22B O21 Pr 137.0(11) . .
C22A O21 Pr 138.5(4) . .
O21 C22A C23A 126.9(7) . .
O21 C22A C26 114.7(6) . .
C23A C22A C26 118.3(6) . .
C24A C23A C22A 121.4(7) . .
C24A C23A H23A 119.3 . .
C22A C23A H23A 119.3 . .
O25 C24A C23A 129.1(8) . .
O25 C24A C27 115.1(8) . .
C23A C24A C27 115.7(8) . .
O21 C22B C23B 129(2) . .
O21 C22B C26 112.6(16) . .
C23B C22B C26 118.2(17) . .
C22B C23B C24B 119(2) . .
C22B C23B H23B 120.4 . .
C24B C23B H23B 120.4 . .
O25 C24B C23B 128(2) 2_656 .
O25 C24B C27 122(2) 2_656 2_656
C24B O25 Pr 135.4(13) 2_656 .
C24A O25 Pr 134.3(5) . .
F23B C26 F22B 117.9(15) . .
F23B C26 F21B 112.8(16) . .
F22B C26 F21B 117.5(17) . .
F22A C26 F23A 107.3(13) . .
F22A C26 F21A 90.4(8) . .
F23A C26 F21A 100.9(9) . .
F22A C26 C22A 128.2(10) . .
F23A C26 C22A 110.4(9) . .
F21A C26 C22A 115.1(6) . .
F25A C27 F24A 104.7(13) . .
F25A C27 F26A 99.1(15) . .
F24A C27 F26A 114.9(14) . .
F24B C27 F26B 96.2(15) . .
F24B C27 F25B 123.3(16) . .
F26B C27 F25B 104.6(12) . .
F25A C27 C24B 124.5(15) . 2_656
F24A C27 C24B 82.4(13) . 2_656
F26A C27 C24B 128.1(14) . 2_656
F25A C27 C24A 118.0(8) . .
F24A C27 C24A 110.6(8) . .
F26A C27 C24A 109.3(10) . .
C32 O31 Pr 138.1(3) . .
O31 C32 C33 127.7(5) . .
O31 C32 C34 113.8(5) . .
C33 C32 C34 118.5(5) . .
C32 C33 C32 121.1(7) . 2_656
C32 C33 H33A 119.4 . .
C32 C33 H33A 119.4 2_656 .
F31 C34 F32 107.1(6) . .
F31 C34 F33 106.4(6) . .
F32 C34 F33 105.1(5) . .
F31 C34 C32 111.1(5) . .
F32 C34 C32 114.3(5) . .
F33 C34 C32 112.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr O25 2.487(3) .
Pr O25 2.487(3) 2_656
Pr O21 2.497(3) .
Pr O21 2.497(3) 2_656
Pr O31 2.512(3) 2_656
Pr O31 2.512(3) .
Pr N1 2.737(4) .
Pr N1 2.737(4) 2_656
Pr N12 2.746(4) .
Pr N12 2.746(4) 2_656
N1 C2 1.337(7) .
N1 C6 1.347(7) .
C2 C3 1.387(7) .
C2 H2A 0.9500 .
C3 C4 1.379(9) .
C3 H3A 0.9500 .
C4 C5 1.375(9) .
C4 H4A 0.9500 .
C5 C6 1.391(8) .
C5 H5A 0.9500 .
C6 C7 1.481(8) .
C7 N12 1.341(7) .
C7 C8 1.399(8) .
C8 C9 1.381(9) .
C8 H8A 0.9500 .
C9 C10 1.355(9) .
C9 H9A 0.9500 .
C10 C11 1.372(8) .
C10 H10A 0.9500 .
C11 N12 1.340(7) .
C11 H11A 0.9500 .
O21 C22B 1.11(2) .
O21 C22A 1.219(8) .
C22A C23A 1.389(10) .
C22A C26 1.539(9) .
C23A C24A 1.373(13) .
C23A H23A 0.9500 .
C24A O25 1.281(11) .
C24A C27 1.485(11) .
C22B C23B 1.41(3) .
C22B C26 1.66(2) .
C23B C24B 1.41(4) .
C23B H23B 0.9500 .
C24B O25 1.18(3) 2_656
C24B C27 1.49(3) 2_656
C26 F23B 1.241(12) .
C26 F22B 1.265(13) .
C26 F21B 1.284(11) .
C26 F22A 1.303(10) .
C26 F23A 1.306(11) .
C26 F21A 1.361(9) .
C27 F25A 1.222(11) .
C27 F24A 1.295(11) .
C27 F24B 1.299(12) .
C27 F26A 1.304(12) .
C27 F26B 1.291(12) .
C27 F25B 1.306(10) .
O31 C32 1.244(6) .
C32 C33 1.387(7) .
C32 C34 1.523(8) .
C33 H33A 0.9500 .
C34 F31 1.311(7) .
C34 F32 1.314(7) .
C34 F33 1.316(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 1.6(8) .
Pr N1 C2 C3 -169.5(4) .
N1 C2 C3 C4 0.0(8) .
C2 C3 C4 C5 -0.8(8) .
C3 C4 C5 C6 0.0(9) .
C2 N1 C6 C5 -2.5(8) .
Pr N1 C6 C5 168.3(4) .
C2 N1 C6 C7 175.5(5) .
Pr N1 C6 C7 -13.7(6) .
C4 C5 C6 N1 1.7(9) .
C4 C5 C6 C7 -176.2(5) .
N1 C6 C7 N12 -0.6(7) .
C5 C6 C7 N12 177.4(5) .
N1 C6 C7 C8 -177.9(5) .
C5 C6 C7 C8 0.1(8) .
N12 C7 C8 C9 -1.5(9) .
C6 C7 C8 C9 175.7(6) .
C7 C8 C9 C10 -0.5(11) .
C8 C9 C10 C11 1.8(10) .
C9 C10 C11 N12 -1.1(10) .
C10 C11 N12 C7 -0.9(9) .
C10 C11 N12 Pr 169.7(5) .
C8 C7 N12 C11 2.2(8) .
C6 C7 N12 C11 -175.2(5) .
C8 C7 N12 Pr -168.1(4) .
C6 C7 N12 Pr 14.5(6) .
Pr O21 C22A C23A 5.9(12) .
Pr O21 C22A C26 -172.8(4) .
O21 C22A C23A C24A 2.8(13) .
C26 C22A C23A C24A -178.5(7) .
C22A C23A C24A O25 1.6(14) .
C22A C23A C24A C27 178.3(7) .
Pr O21 C22B C23B -12(3) .
Pr O21 C22B C26 170.6(4) .
O21 C22B C23B C24B -8(4) .
C26 C22B C23B C24B 169.3(18) .
C22B C23B C24B O25 7(4) 2_656
C22B C23B C24B C27 -168.3(18) 2_656
C23A C24A O25 Pr -14.1(13) .
C27 C24A O25 Pr 169.1(4) .
O21 C22A C26 F22A 90.3(12) .
C23A C22A C26 F22A -88.5(13) .
O21 C22A C26 F23A -44.0(11) .
C23A C22A C26 F23A 137.2(10) .
O21 C22A C26 F21A -157.4(8) .
C23A C22A C26 F21A 23.7(11) .
O25 C24A C27 F25A 57.9(16) .
C23A C24A C27 F25A -119.3(15) .
O25 C24A C27 F24A -62.6(16) .
C23A C24A C27 F24A 120.2(16) .
O25 C24A C27 F26A 170.0(13) .
C23A C24A C27 F26A -7.2(15) .
Pr O31 C32 C33 5.9(8) .
Pr O31 C32 C34 -173.1(3) .
O31 C32 C33 C32 -2.9(4) 2_656
C34 C32 C33 C32 176.1(5) 2_656
O31 C32 C34 F31 74.2(7) .
C33 C32 C34 F31 -104.9(6) .
O31 C32 C34 F32 -164.4(5) .
C33 C32 C34 F32 16.5(7) .
O31 C32 C34 F33 -44.8(7) .
C33 C32 C34 F33 136.1(5) .
