#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:48:59 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/78/7047852.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_7047852
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 Nd O6'
_chemical_formula_sum            'C35 H19 F18 N4 Nd O6'
_chemical_formula_weight         1077.78
_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                 118.8228(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7670(2)
_cell_length_b                   11.76298(8)
_cell_length_c                   18.04081(18)
_cell_measurement_reflns_used    40465
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7120
_cell_measurement_theta_min      3.3022
_cell_volume                     4047.00(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar  7 2011,18:06:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar  7 2011,18:06:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar  7 2011,18:06:32)
;
_computing_molecular_graphics    'Mercury 3.10.2'
_computing_publication_material  'Microsoft Office 2013'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3693
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35909
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.309
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar  7 2011,18:06:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2108
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/hexanes'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         3573
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0271P)²+11.5700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3488
_reflns_number_total             3573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03286f2.cif
_cod_data_source_block           two
_cod_depositor_comments
'Adding full bibliography for 7047848--7047856.cif.'
_cod_database_code               7047852
_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   0.601
_shelx_estimated_absorpt_t_max   0.765
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
Nd Nd 0.500000 0.80660(2) 0.750000 0.02637(7) Uani 1 2 d S TU P A .
N1 N 0.52250(11) 0.85257(18) 0.90939(13) 0.0339(5) Uani 1 1 d . U . . .
C2 C 0.58821(15) 0.8645(2) 0.97195(17) 0.0389(6) Uani 1 1 d . U . . .
H2A H 0.624687 0.869550 0.957444 0.047 Uiso 1 1 calc R U . . .
C3 C 0.60630(17) 0.8700(2) 1.05669(18) 0.0456(7) Uani 1 1 d . U . . .
H3A H 0.653730 0.878702 1.099342 0.055 Uiso 1 1 calc R U . . .
C4 C 0.55293(19) 0.8623(3) 1.07682(19) 0.0540(8) Uani 1 1 d . U . . .
H4A H 0.563110 0.864737 1.134269 0.065 Uiso 1 1 calc R U . . .
C5 C 0.48538(18) 0.8512(3) 1.01381(19) 0.0494(7) Uani 1 1 d . U . . .
H5A H 0.448351 0.846164 1.027346 0.059 Uiso 1 1 calc R U . . .
C6 C 0.47062(15) 0.8473(2) 0.92988(17) 0.0366(6) Uani 1 1 d . U . . .
C7 C 0.39789(15) 0.8429(2) 0.85842(18) 0.0386(6) Uani 1 1 d . U . . .
C8 C 0.33956(18) 0.8422(3) 0.8711(2) 0.0599(9) Uani 1 1 d . U . . .
H8A H 0.345513 0.838751 0.926813 0.072 Uiso 1 1 calc R U . . .
C9 C 0.27320(18) 0.8465(3) 0.8023(3) 0.0662(10) Uani 1 1 d . U . . .
H9A H 0.233119 0.845876 0.810284 0.079 Uiso 1 1 calc R U . . .
C10 C 0.26556(16) 0.8515(3) 0.7229(2) 0.0561(8) Uani 1 1 d . U . . .
H10A H 0.220407 0.855860 0.674609 0.067 Uiso 1 1 calc R U . . .
C11 C 0.32538(14) 0.8503(3) 0.7148(2) 0.0479(7) Uani 1 1 d . U . . .
H11A H 0.320184 0.852926 0.659469 0.058 Uiso 1 1 calc R U . . .
N12 N 0.39045(11) 0.8454(2) 0.78057(15) 0.0383(5) Uani 1 1 d . U . . .
O21 O 0.53166(9) 0.63965(15) 0.69123(11) 0.0351(4) Uani 1 1 d . U . . .
C22A C 0.5030(2) 0.5568(3) 0.6472(2) 0.0392(8) Uani 0.74 1 d . U P A 1
C23A C 0.4315(2) 0.5349(3) 0.6051(3) 0.0538(11) Uani 0.74 1 d . U P A 1
H23A H 0.414881 0.466197 0.574005 0.065 Uiso 0.74 1 calc R U P A 1
C24A C 0.3842(3) 0.6101(5) 0.6073(3) 0.0429(12) Uani 0.74 1 d . U P A 1
C22B C 0.5636(5) 0.5579(8) 0.7162(6) 0.0334(19) Uani 0.26 1 d . U P A 3
C23B C 0.6115(5) 0.5329(9) 0.7997(7) 0.041(2) Uani 0.26 1 d . U P A 3
H23B H 0.633640 0.460521 0.813550 0.050 Uiso 0.26 1 calc R U P A 3
C24B C 0.6276(6) 0.6139(12) 0.8642(9) 0.033(3) Uani 0.26 1 d . U P A 3
O25 O 0.39480(9) 0.70724(15) 0.64250(11) 0.0357(4) Uani 1 1 d . U . . .
C26 C 0.55286(19) 0.4704(3) 0.6414(2) 0.0616(9) Uani 1 1 d D U . . .
C27 C 0.30893(19) 0.5760(3) 0.5562(2) 0.0727(11) Uani 1 1 d D U . . .
F21A F 0.5215(3) 0.4010(4) 0.5712(3) 0.1048(19) Uani 0.57 1 d D U P A 1
F22A F 0.5830(6) 0.3842(6) 0.6885(5) 0.134(3) Uani 0.57 1 d D U P A 1
F23A F 0.5992(5) 0.5198(9) 0.6250(8) 0.105(3) Uani 0.57 1 d D U P A 1
F21B F 0.5952(6) 0.4327(8) 0.7149(5) 0.113(4) Uani 0.43 1 d D U P A 2
F23B F 0.4980(6) 0.4191(14) 0.6053(8) 0.228(7) Uani 0.43 1 d D U P A 2
F22B F 0.5800(9) 0.5085(16) 0.6007(10) 0.134(6) Uani 0.43 1 d D U P A 2
F24A F 0.3027(9) 0.6229(13) 0.4864(5) 0.253(7) Uani 0.54 1 d D U P A 1
F25A F 0.2936(3) 0.4704(5) 0.5617(7) 0.121(3) Uani 0.54 1 d D U P A 1
F26A F 0.2603(4) 0.6323(9) 0.5599(12) 0.208(6) Uani 0.54 1 d D U P A 1
F24B F 0.2818(4) 0.5633(18) 0.6057(5) 0.173(6) Uani 0.46 1 d D U P A 2
F25B F 0.2710(3) 0.6338(10) 0.5000(6) 0.132(4) Uani 0.46 1 d D U P A 2
F26B F 0.3053(5) 0.4850(9) 0.5102(8) 0.155(4) Uani 0.46 1 d D U P A 2
O31 O 0.43083(9) 0.98342(15) 0.68649(11) 0.0353(4) Uani 1 1 d . U . . .
C32 C 0.43908(14) 1.0879(2) 0.69629(15) 0.0337(5) Uani 1 1 d . U . . .
C33 C 0.500000 1.1461(3) 0.750000 0.0398(8) Uani 1 2 d S TU P . .
H33A H 0.499999 1.226872 0.750000 0.060 Uiso 1 2 calc R U P . .
C34 C 0.37230(17) 1.1567(3) 0.64287(19) 0.0472(7) Uani 1 1 d . U . . .
F31 F 0.32936(15) 1.1489(3) 0.67388(18) 0.1156(12) Uani 1 1 d . U . . .
F32 F 0.38378(14) 1.26458(18) 0.63693(18) 0.1104(11) Uani 1 1 d . U . . .
F33 F 0.33841(10) 1.11897(18) 0.56454(12) 0.0663(5) 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'
Nd Nd -0.1943 3.0179 '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 Nd O25 123.46(8) . 2_656
O25 Nd O21 68.47(6) . .
O25 Nd O21 67.50(6) 2_656 .
O25 Nd O21 67.50(6) . 2_656
O25 Nd O21 68.47(6) 2_656 2_656
O21 Nd O21 75.40(8) . 2_656
O25 Nd O31 151.70(6) . 2_656
O25 Nd O31 84.73(6) 2_656 2_656
O21 Nd O31 128.65(6) . 2_656
O21 Nd O31 133.85(6) 2_656 2_656
O25 Nd O31 84.73(6) . .
O25 Nd O31 151.70(6) 2_656 .
O21 Nd O31 133.85(6) . .
O21 Nd O31 128.65(6) 2_656 .
O31 Nd O31 67.29(8) 2_656 .
O25 Nd N1 123.32(6) . .
O25 Nd N1 68.81(6) 2_656 .
O21 Nd N1 131.40(6) . .
O21 Nd N1 69.65(6) 2_656 .
O31 Nd N1 65.75(6) 2_656 .
O31 Nd N1 94.63(6) . .
O25 Nd N1 68.81(6) . 2_656
O25 Nd N1 123.32(6) 2_656 2_656
O21 Nd N1 69.65(6) . 2_656
O21 Nd N1 131.40(6) 2_656 2_656
O31 Nd N1 94.63(6) 2_656 2_656
O31 Nd N1 65.75(6) . 2_656
N1 Nd N1 157.14(9) . 2_656
O25 Nd N12 119.34(6) . 2_656
O25 Nd N12 70.63(7) 2_656 2_656
O21 Nd N12 66.24(6) . 2_656
O21 Nd N12 131.88(6) 2_656 2_656
O31 Nd N12 64.01(6) 2_656 2_656
O31 Nd N12 99.19(7) . 2_656
N1 Nd N12 116.67(7) . 2_656
N1 Nd N12 58.99(7) 2_656 2_656
O25 Nd N12 70.63(7) . .
O25 Nd N12 119.34(6) 2_656 .
O21 Nd N12 131.88(7) . .
O21 Nd N12 66.24(6) 2_656 .
O31 Nd N12 99.19(6) 2_656 .
O31 Nd N12 64.01(6) . .
N1 Nd N12 58.99(7) . .
N1 Nd N12 116.67(7) 2_656 .
N12 Nd N12 160.75(10) 2_656 .
C2 N1 C6 118.1(2) . .
C2 N1 Nd 119.11(16) . .
C6 N1 Nd 122.10(17) . .
N1 C2 C3 123.8(3) . .
N1 C2 H2A 118.1 . .
C3 C2 H2A 118.1 . .
C4 C3 C2 117.5(3) . .
C4 C3 H3A 121.3 . .
C2 C3 H3A 121.3 . .
C5 C4 C3 119.6(3) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C4 C5 C6 120.1(3) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
N1 C6 C5 120.9(3) . .
N1 C6 C7 116.6(2) . .
C5 C6 C7 122.5(2) . .
N12 C7 C8 121.0(3) . .
N12 C7 C6 116.8(2) . .
C8 C7 C6 122.1(3) . .
C9 C8 C7 119.6(3) . .
C9 C8 H8A 120.2 . .
C7 C8 H8A 120.2 . .
C10 C9 C8 119.5(3) . .
C10 C9 H9A 120.3 . .
C8 C9 H9A 120.3 . .
C9 C10 C11 117.9(3) . .
C9 C10 H10A 121.0 . .
C11 C10 H10A 121.0 . .
N12 C11 C10 123.8(3) . .
N12 C11 H11A 118.1 . .
C10 C11 H11A 118.1 . .
C7 N12 C11 118.2(2) . .
C7 N12 Nd 122.26(17) . .
C11 N12 Nd 118.77(18) . .
C22B O21 Nd 137.6(5) . .
C22A O21 Nd 138.5(2) . .
O21 C22A C23A 126.3(4) . .
O21 C22A C26 114.7(3) . .
C23A C22A C26 119.0(3) . .
C24A C23A C22A 121.5(4) . .
C24A C23A H23A 119.2 . .
C22A C23A H23A 119.2 . .
O25 C24A C23A 129.5(4) . .
O25 C24A C27 115.4(4) . .
C23A C24A C27 115.0(4) . .
O21 C22B C23B 126.9(9) . .
O21 C22B C26 113.0(7) . .
C23B C22B C26 119.9(8) . .
C22B C23B C24B 120.6(10) . .
C22B C23B H23B 119.7 . .
C24B C23B H23B 119.7 . .
O25 C24B C23B 128.0(12) 2_656 .
O25 C24B C27 121.1(11) 2_656 2_656
C24B O25 Nd 134.4(7) 2_656 .
C24A O25 Nd 133.9(3) . .
F23B C26 F21B 114.6(11) . .
F23B C26 F22B 119.6(11) . .
F21B C26 F22B 115.7(11) . .
F22A C26 F23A 107.2(8) . .
F22A C26 F21A 90.5(5) . .
F23A C26 F21A 98.5(6) . .
F22A C26 C22A 129.4(6) . .
F23A C26 C22A 111.7(6) . .
F21A C26 C22A 113.8(3) . .
F25B C27 F24B 107.3(8) . .
F26A C27 F25A 103.9(7) . .
F26A C27 F24A 97.3(10) . .
F25A C27 F24A 124.0(9) . .
F25B C27 F26B 97.1(9) . .
F24B C27 F26B 115.2(9) . .
F26A C27 C24A 121.2(6) . .
F25A C27 C24A 116.9(4) . .
F24A C27 C24A 93.1(7) . .
F26A C27 C24B 101.5(9) . 2_656
F25A C27 C24B 111.2(7) . 2_656
F24A C27 C24B 114.3(9) . 2_656
C24A C27 C24B 26.2(4) . 2_656
C32 O31 Nd 138.11(17) . .
O31 C32 C33 127.7(3) . .
O31 C32 C34 113.9(2) . .
C33 C32 C34 118.4(3) . .
C32 C33 C32 120.9(3) 2_656 .
C32 C33 H33A 119.6 2_656 .
C32 C33 H33A 119.6 . .
F31 C34 F32 108.0(3) . .
F31 C34 F33 106.9(3) . .
F32 C34 F33 105.6(3) . .
F31 C34 C32 110.6(2) . .
F32 C34 C32 113.8(3) . .
F33 C34 C32 111.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd O25 2.4675(17) .
Nd O25 2.4675(17) 2_656
Nd O21 2.4820(17) .
Nd O21 2.4820(17) 2_656
Nd O31 2.4985(17) 2_656
Nd O31 2.4985(17) .
Nd N1 2.728(2) .
Nd N1 2.728(2) 2_656
Nd N12 2.732(2) 2_656
Nd N12 2.733(2) .
N1 C2 1.335(3) .
N1 C6 1.348(3) .
C2 C3 1.384(4) .
C2 H2A 0.9500 .
C3 C4 1.377(5) .
C3 H3A 0.9500 .
C4 C5 1.364(5) .
C4 H4A 0.9500 .
C5 C6 1.389(4) .
C5 H5A 0.9500 .
C6 C7 1.484(4) .
C7 N12 1.334(4) .
C7 C8 1.395(4) .
C8 C9 1.378(5) .
C8 H8A 0.9500 .
C9 C10 1.361(5) .
C9 H9A 0.9500 .
C10 C11 1.379(4) .
C10 H10A 0.9500 .
C11 N12 1.340(4) .
C11 H11A 0.9500 .
O21 C22B 1.143(10) .
O21 C22A 1.221(4) .
C22A C23A 1.388(6) .
C22A C26 1.527(5) .
C23A C24A 1.372(7) .
C23A H23A 0.9500 .
C24A O25 1.273(6) .
C24A C27 1.497(6) .
C22B C23B 1.390(14) .
C22B C26 1.621(10) .
C23B C24B 1.412(18) .
C23B H23B 0.9500 .
C24B O25 1.183(15) 2_656
C24B C27 1.503(14) 2_656
C26 F23B 1.211(8) .
C26 F22A 1.282(7) .
C26 F21B 1.275(8) .
C26 F22B 1.228(11) .
C26 F23A 1.316(8) .
C26 F21A 1.380(5) .
C27 F25B 1.167(7) .
C27 F24B 1.297(8) .
C27 F26A 1.278(9) .
C27 F25A 1.303(6) .
C27 F24A 1.320(9) .
C27 F26B 1.333(8) .
O31 C32 1.242(3) .
C32 C33 1.389(3) .
C32 C34 1.532(4) .
C33 H33A 0.9500 .
C34 F31 1.304(4) .
C34 F32 1.308(4) .
C34 F33 1.316(4) .
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 1.1(4) .
Nd N1 C2 C3 -169.4(2) .
N1 C2 C3 C4 0.1(4) .
C2 C3 C4 C5 -0.8(5) .
C3 C4 C5 C6 0.2(5) .
C2 N1 C6 C5 -1.7(4) .
Nd N1 C6 C5 168.5(2) .
C2 N1 C6 C7 175.5(2) .
Nd N1 C6 C7 -14.3(3) .
C4 C5 C6 N1 1.0(4) .
C4 C5 C6 C7 -175.9(3) .
N1 C6 C7 N12 -0.6(4) .
C5 C6 C7 N12 176.5(3) .
N1 C6 C7 C8 -177.2(3) .
C5 C6 C7 C8 -0.1(4) .
N12 C7 C8 C9 -1.3(5) .
C6 C7 C8 C9 175.2(3) .
C7 C8 C9 C10 -0.1(6) .
C8 C9 C10 C11 1.1(6) .
C9 C10 C11 N12 -0.7(5) .
C8 C7 N12 C11 1.7(4) .
C6 C7 N12 C11 -175.0(3) .
C8 C7 N12 Nd -168.1(2) .
C6 C7 N12 Nd 15.2(3) .
C10 C11 N12 C7 -0.7(5) .
C10 C11 N12 Nd 169.5(3) .
Nd O21 C22A C23A 7.0(6) .
Nd O21 C22A C26 -171.7(2) .
O21 C22A C23A C24A 2.1(7) .
C26 C22A C23A C24A -179.2(4) .
C22A C23A C24A O25 2.3(8) .
C22A C23A C24A C27 178.0(4) .
Nd O21 C22B C23B -14.8(15) .
Nd O21 C22B C26 169.8(2) .
O21 C22B C23B C24B -2.7(17) .
C26 C22B C23B C24B 172.4(9) .
C22B C23B C24B O25 -0.6(19) 2_656
C22B C23B C24B C27 -167.8(9) 2_656
C23A C24A O25 Nd -15.1(7) .
C27 C24A O25 Nd 169.2(2) .
O21 C22A C26 F22A 89.8(7) .
C23A C22A C26 F22A -89.1(7) .
O21 C22A C26 F23A -47.8(7) .
C23A C22A C26 F23A 133.4(7) .
O21 C22A C26 F21A -158.2(4) .
C23A C22A C26 F21A 23.0(6) .
O25 C24A C27 F26A -11.2(12) .
C23A C24A C27 F26A 172.5(11) .
O25 C24A C27 F25A -139.7(8) .
C23A C24A C27 F25A 44.0(9) .
O25 C24A C27 F24A 89.3(9) .
C23A C24A C27 F24A -87.0(9) .
Nd O31 C32 C33 5.4(4) .
Nd O31 C32 C34 -173.24(17) .
O31 C32 C33 C32 -2.57(19) 2_656
C34 C32 C33 C32 176.0(2) 2_656
O31 C32 C34 F31 74.0(3) .
C33 C32 C34 F31 -104.7(3) .
O31 C32 C34 F32 -164.2(3) .
C33 C32 C34 F32 17.0(4) .
O31 C32 C34 F33 -44.8(3) .
C33 C32 C34 F33 136.5(2) .
