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#$Date: 2021-09-06 15:02:30 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060881.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_7060881
loop_
_publ_author_name
'Vicente, Ramon'
'Tubau, Ànnia'
'Speed, Saskia'
'Mautner, Franz A.'
'Bierbaumer, Florian'
'Fischer, Roland C.'
'Massoud, Salah S.'
_publ_section_title
;
 Slow magnetic relaxation and luminescence properties in
 neodymium(iii)-4,4,4-trifluoro-1-(2-naphthyl)butane-1,3-dionato complexes
 incorporating bipyridyl ligands
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14713
_journal_page_last               14723
_journal_paper_doi               10.1039/D1NJ02583J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C54 H32 F9 N2 Nd O6'
_chemical_formula_sum            'C54 H32 F9 N2 Nd O6'
_chemical_formula_weight         1120.05
_chemical_name_common            '[Nd(ntfa)3(phen)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-11
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.06.01 svn.r985b505f for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-06-21 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.218(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0334(6)
_cell_length_b                   12.1038(4)
_cell_length_c                   23.9698(9)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.50
_cell_volume                     4546.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            146095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       prism
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10973
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0436
_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)+(0.0116P)²+10.1629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7848
_reflns_number_total             10973
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02583j2.cif
_cod_data_source_block           rf2112
_cod_depositor_comments
'Adding full bibliography for 7060876--7060881.cif.'
_cod_database_code               7060881
_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_max   0.886
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C32B-C33 \\sim C32B-C33A
 with sigma of 0.02
 C33-C42 \\sim C33A-C42A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C35-C39 \\sim C35A-C39A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C35-C40 \\sim C35A-C40A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C35-C41 \\sim C35A-C41A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C32B-C34 \\sim C32B-C34A
 with sigma of 0.04
 C32B-C42 \\sim C32B-C42A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C33-C41 \\sim C33A-C41A
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C34-C40 \\sim C34A-C40A
 with sigma of 0.04
 C34-C42 \\sim C34A-C42A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(F2) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(C41A)=
 Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C33A)=Sof(C34A)=Sof(H34A)=1-FVAR(1)
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(H42)=Sof(C32A)=Sof(C31A)=Sof(H31A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C31B(H31B), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C41A(H41A),
 C42A(H42A), C34A(H34A), C31A(H31A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Nd1 Nd 0.41921(2) 0.31922(2) 0.65867(2) 0.01922(6) Uani 1 1 d . . . . .
C1 C 0.5997(3) 0.0621(3) 0.59924(16) 0.0346(10) Uani 1 1 d . . . . .
F1 F 0.65622(15) 0.1402(2) 0.59347(11) 0.0513(7) Uani 1 1 d . . . . .
N1 N 0.50409(18) 0.4502(2) 0.60419(12) 0.0213(6) Uani 1 1 d . . . . .
O1 O 0.49371(14) 0.1831(2) 0.61471(9) 0.0223(5) Uani 1 1 d . . . . .
F2 F 0.64413(18) -0.0277(2) 0.61834(10) 0.0643(9) Uani 1 1 d . U . . .
N2 N 0.35627(17) 0.5187(2) 0.63168(12) 0.0195(6) Uani 1 1 d . . . . .
O2 O 0.43621(14) 0.15391(19) 0.71605(10) 0.0230(5) Uani 1 1 d . . . . .
C2 C 0.5401(2) 0.1029(3) 0.63666(15) 0.0238(8) Uani 1 1 d . . . . .
O3 O 0.56611(14) 0.3289(2) 0.70990(10) 0.0267(6) Uani 1 1 d . . . . .
F3 F 0.55719(16) 0.0394(2) 0.54644(9) 0.0469(6) Uani 1 1 d . . . . .
C3 C 0.5453(2) 0.0518(3) 0.68848(15) 0.0270(8) Uani 1 1 d . . . . .
H3 H 0.584444 -0.007546 0.698348 0.032 Uiso 1 1 calc R U . . .
F4 F 0.73676(17) 0.3698(3) 0.75453(15) 0.0895(12) Uani 1 1 d . U . . .
O4 O 0.42570(15) 0.39418(19) 0.75117(10) 0.0254(6) Uani 1 1 d . . . . .
C4 C 0.4952(2) 0.0832(3) 0.72788(14) 0.0200(7) Uani 1 1 d . . . . .
O5 O 0.31634(14) 0.30415(18) 0.56808(9) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.5108(2) 0.0330(3) 0.78615(14) 0.0185(7) Uani 1 1 d . . . . .
F5 F 0.72836(15) 0.2883(3) 0.82946(11) 0.0717(10) Uani 1 1 d . U . . .
O6 O 0.27956(16) 0.2909(2) 0.67673(10) 0.0283(6) Uani 1 1 d . . . . .
C6 C 0.5785(2) -0.0347(3) 0.80645(14) 0.0208(8) Uani 1 1 d . . . . .
H6 H 0.617510 -0.051427 0.782808 0.025 Uiso 1 1 calc R U . . .
F6 F 0.70700(18) 0.2004(3) 0.75115(15) 0.0930(12) Uani 1 1 d . U . . .
F9 F 0.23709(15) 0.25406(19) 0.45903(9) 0.0415(6) Uani 1 1 d . . . . .
C9 C 0.6705(2) -0.1975(3) 0.93628(16) 0.0327(9) Uani 1 1 d . . . . .
H9 H 0.716972 -0.245699 0.950291 0.039 Uiso 1 1 calc R U . . .
F8 F 0.21123(14) 0.42201(17) 0.47767(9) 0.0371(6) Uani 1 1 d . . . . .
C8 C 0.6613(2) -0.1526(3) 0.88295(16) 0.0282(9) Uani 1 1 d . . . . .
H8 H 0.701196 -0.169602 0.860021 0.034 Uiso 1 1 calc R U . . .
F7 F 0.11498(14) 0.2983(2) 0.47631(10) 0.0486(7) Uani 1 1 d . . . . .
C7 C 0.5919(2) -0.0805(3) 0.86200(14) 0.0203(8) Uani 1 1 d . . . . .
C10 C 0.6121(2) -0.1732(3) 0.97033(15) 0.0309(9) Uani 1 1 d . . . . .
H10 H 0.619365 -0.205422 1.007185 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5453(2) -0.1044(3) 0.95167(15) 0.0275(9) Uani 1 1 d . . . . .
H11 H 0.506258 -0.088954 0.975437 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5335(2) -0.0552(3) 0.89676(14) 0.0223(8) Uani 1 1 d . . . . .
C13 C 0.4645(2) 0.0166(3) 0.87520(15) 0.0251(8) Uani 1 1 d . . . . .
H13 H 0.425460 0.035491 0.898466 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4535(2) 0.0590(3) 0.82160(14) 0.0248(8) Uani 1 1 d . . . . .
H14 H 0.406581 0.106711 0.807794 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5978(2) 0.3240(3) 0.76236(15) 0.0260(8) Uani 1 1 d . . . . .
C15 C 0.6929(3) 0.2966(4) 0.77580(18) 0.0433(12) Uani 1 1 d . . . . .
C17 C 0.5591(2) 0.3402(3) 0.80735(15) 0.0282(9) Uani 1 1 d . . . . .
H17 H 0.590373 0.325507 0.844906 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4364(2) 0.4035(3) 0.85047(14) 0.0218(8) Uani 1 1 d . . . . .
C18 C 0.4742(2) 0.3780(3) 0.79983(15) 0.0229(8) Uani 1 1 d . . . . .
C20 C 0.3563(2) 0.4476(3) 0.84145(15) 0.0226(8) Uani 1 1 d . . . . .
H20 H 0.326446 0.461535 0.803450 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3164(2) 0.4730(3) 0.88735(16) 0.0253(8) Uani 1 1 d . . . . .
C22 C 0.2332(2) 0.5153(3) 0.87853(18) 0.0313(9) Uani 1 1 d . . . . .
H22 H 0.202500 0.530388 0.840868 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1960(2) 0.5349(3) 0.92413(17) 0.0298(9) Uani 1 1 d . . . . .
H23 H 0.138972 0.561515 0.917633 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2408(3) 0.5162(3) 0.98006(18) 0.0348(10) Uani 1 1 d . . . . .
H24 H 0.214389 0.531303 1.011160 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3225(3) 0.4763(3) 0.99030(17) 0.0324(9) Uani 1 1 d . . . . .
H25 H 0.352933 0.464696 1.028378 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3616(2) 0.4524(3) 0.94367(15) 0.0250(8) Uani 1 1 d . . . . .
C27 C 0.4447(2) 0.4075(3) 0.95200(16) 0.0304(9) Uani 1 1 d . . . . .
H27 H 0.475818 0.394066 0.989727 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4809(2) 0.3830(3) 0.90694(15) 0.0275(8) Uani 1 1 d . . . . .
H28 H 0.536579 0.351979 0.913576 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1989(2) 0.3171(3) 0.49205(16) 0.0308(8) Uani 1 1 d . . . . .
C30 C 0.2357(2) 0.2986(3) 0.55510(15) 0.0208(8) Uani 1 1 d . . . . .
C31B C 0.186(3) 0.280(4) 0.5799(18) 0.019(10) Uiso 0.190(5) 1 d . . P A 2
H31B H 0.130135 0.273236 0.557634 0.023 Uiso 0.190(5) 1 calc R U P A 2
C32B C 0.1929(17) 0.267(2) 0.6346(12) 0.006(6) Uiso 0.190(5) 1 d . . P A 2
C33 C 0.1416(3) 0.2641(4) 0.6890(2) 0.0219(11) Uani 0.810(5) 1 d D . P A 1
C34 C 0.0680(3) 0.2063(4) 0.6708(2) 0.0237(11) Uani 0.810(5) 1 d D . P A 1
H34 H 0.055400 0.176156 0.633321 0.028 Uiso 0.810(5) 1 calc R U P A 1
C35 C 0.0091(4) 0.1905(5) 0.7078(2) 0.0260(13) Uani 0.810(5) 1 d D . P A 1
C36 C -0.0652(3) 0.1275(4) 0.6912(2) 0.0324(13) Uani 0.810(5) 1 d D . P A 1
H36 H -0.078257 0.094863 0.654335 0.039 Uiso 0.810(5) 1 calc R U P A 1
C37 C -0.1191(3) 0.1129(4) 0.7278(2) 0.0400(14) Uani 0.810(5) 1 d D . P A 1
H37 H -0.169464 0.070002 0.716334 0.048 Uiso 0.810(5) 1 calc R U P A 1
C38 C -0.1001(3) 0.1615(5) 0.7827(3) 0.0380(14) Uani 0.810(5) 1 d D . P A 1
H38 H -0.137651 0.149860 0.807906 0.046 Uiso 0.810(5) 1 calc R U P A 1
C39 C -0.0293(3) 0.2244(4) 0.8001(2) 0.0340(13) Uani 0.810(5) 1 d D . P A 1
H39 H -0.018297 0.258428 0.836636 0.041 Uiso 0.810(5) 1 calc R U P A 1
C40 C 0.0285(3) 0.2386(4) 0.7628(2) 0.0279(12) Uani 0.810(5) 1 d D . P A 1
C41 C 0.1035(3) 0.3004(4) 0.7793(2) 0.0310(12) Uani 0.810(5) 1 d D . P A 1
H41 H 0.115320 0.335691 0.815564 0.037 Uiso 0.810(5) 1 calc R U P A 1
C42 C 0.1598(3) 0.3108(4) 0.7444(2) 0.0275(11) Uani 0.810(5) 1 d D . P A 1
H42 H 0.211760 0.349754 0.757271 0.033 Uiso 0.810(5) 1 calc R U P A 1
C43 C 0.4720(2) 0.5491(3) 0.58360(14) 0.0221(8) Uani 1 1 d . . . . .
C44 C 0.5132(2) 0.6193(3) 0.55156(16) 0.0271(8) Uani 1 1 d . . . . .
C45 C 0.5926(2) 0.5853(3) 0.54207(17) 0.0326(9) Uani 1 1 d . . . . .
H45 H 0.622604 0.630489 0.520541 0.039 Uiso 1 1 calc R U . . .
C46 C 0.6267(2) 0.4867(3) 0.56394(16) 0.0313(9) Uani 1 1 d . . . . .
H46 H 0.680948 0.463198 0.558475 0.038 Uiso 1 1 calc R U . . .
C47 C 0.5798(2) 0.4212(3) 0.59459(16) 0.0290(9) Uani 1 1 d . . . . .
H47 H 0.603327 0.352420 0.609258 0.035 Uiso 1 1 calc R U . . .
C48 C 0.4750(3) 0.7215(3) 0.52999(17) 0.0337(10) Uani 1 1 d . . . . .
H48 H 0.503085 0.767990 0.507878 0.040 Uiso 1 1 calc R U . . .
C49 C 0.3995(3) 0.7522(3) 0.54075(16) 0.0307(9) Uani 1 1 d . . . . .
H49 H 0.374377 0.819748 0.525474 0.037 Uiso 1 1 calc R U . . .
C50 C 0.3561(2) 0.6853(3) 0.57471(14) 0.0229(7) Uani 1 1 d . . . . .
C51 C 0.3924(2) 0.5842(3) 0.59678(14) 0.0203(7) Uani 1 1 d . . . . .
C52 C 0.2799(2) 0.7169(3) 0.58996(15) 0.0246(8) Uani 1 1 d . . . . .
H52 H 0.252736 0.783876 0.575477 0.030 Uiso 1 1 calc R U . . .
C53 C 0.2445(2) 0.6529(3) 0.62522(16) 0.0251(8) Uani 1 1 d . . . . .
H53 H 0.193089 0.674591 0.635828 0.030 Uiso 1 1 calc R U . . .
C54 C 0.2853(2) 0.5541(3) 0.64567(15) 0.0240(8) Uani 1 1 d . . . . .
H54 H 0.260746 0.510302 0.670885 0.029 Uiso 1 1 calc R U . . .
C35A C 0.0567(11) 0.2521(15) 0.7493(7) 0.014(5) Uiso 0.190(5) 1 d D . P A 2
C36A C 0.0550(11) 0.2945(15) 0.8031(7) 0.027(5) Uiso 0.190(5) 1 d D . P A 2
H36A H 0.101703 0.337712 0.822378 0.032 Uiso 0.190(5) 1 calc R U P A 2
C37A C -0.0119(12) 0.2758(18) 0.8288(9) 0.036(6) Uiso 0.190(5) 1 d D . P A 2
H37A H -0.013553 0.307004 0.864950 0.044 Uiso 0.190(5) 1 calc R U P A 2
C38A C -0.0783(15) 0.208(2) 0.7995(9) 0.034(7) Uiso 0.190(5) 1 d D . P A 2
H38A H -0.124805 0.194071 0.817258 0.041 Uiso 0.190(5) 1 calc R U P A 2
C39A C -0.0804(12) 0.1627(18) 0.7476(8) 0.034(6) Uiso 0.190(5) 1 d D . P A 2
H39A H -0.127121 0.117734 0.729848 0.041 Uiso 0.190(5) 1 calc R U P A 2
C40A C -0.0107(14) 0.183(3) 0.7198(9) 0.029(9) Uiso 0.190(5) 1 d D . P A 2
C41A C -0.0126(10) 0.1489(14) 0.6638(7) 0.021(5) Uiso 0.190(5) 1 d D . P A 2
H41A H -0.059351 0.106147 0.644024 0.026 Uiso 0.190(5) 1 calc R U P A 2
C42A C 0.0514(9) 0.1760(14) 0.6373(7) 0.013(4) Uiso 0.190(5) 1 d D . P A 2
H42A H 0.047852 0.155628 0.598641 0.016 Uiso 0.190(5) 1 calc R U P A 2
C33A C 0.1242(11) 0.2351(15) 0.6676(7) 0.010(5) Uiso 0.190(5) 1 d D . P A 2
C34A C 0.1270(11) 0.2726(15) 0.7212(8) 0.015(4) Uiso 0.190(5) 1 d D . P A 2
H34A H 0.175494 0.312701 0.740568 0.019 Uiso 0.190(5) 1 calc R U P A 2
C32A C 0.2063(4) 0.2785(5) 0.6531(3) 0.0183(14) Uani 0.810(5) 1 d . . P A 1
C31A C 0.1770(6) 0.2828(7) 0.5920(4) 0.0212(18) Uani 0.810(5) 1 d . . P A 1
H31A H 0.117816 0.275028 0.575953 0.025 Uiso 0.810(5) 1 calc R U P A 1
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'
F F 0.0171 0.0103 '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'
Nd Nd -0.1943 3.0179 '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'
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
N1 Nd1 N2 62.33(8) . . y
O1 Nd1 N1 80.62(8) . . y
O1 Nd1 N2 135.85(8) . . y
O1 Nd1 O2 71.02(8) . . y
O1 Nd1 O3 74.63(8) . . y
O1 Nd1 O5 82.17(7) . . y
O2 Nd1 N1 141.36(8) . . y
O2 Nd1 N2 152.73(8) . . y
O2 Nd1 O3 76.71(8) . . y
O2 Nd1 O5 114.79(8) . . y
O3 Nd1 N1 70.72(8) . . y
O3 Nd1 N2 111.12(8) . . y
O3 Nd1 O5 149.11(7) . . y
O4 Nd1 N1 108.06(9) . . y
O4 Nd1 O1 137.93(8) . . y
O4 Nd1 N2 79.56(8) . . y
O4 Nd1 O2 78.89(8) . . y
O4 Nd1 O3 70.25(8) . . y
O4 Nd1 O5 138.28(8) . . y
O4 Nd1 O6 75.16(9) . . y
O5 Nd1 N1 85.76(8) . . y
O5 Nd1 N2 72.50(8) . . y
O6 Nd1 N1 141.59(8) . . y
O6 Nd1 O1 123.48(8) . . y
O6 Nd1 N2 81.47(8) . . y
O6 Nd1 O2 77.00(8) . . y
O6 Nd1 O3 139.74(8) . . y
O6 Nd1 O5 70.62(8) . . y
F1 C1 C2 110.8(3) . . ?
F2 C1 F1 106.8(3) . . ?
F2 C1 C2 114.8(3) . . ?
F2 C1 F3 106.8(3) . . ?
F3 C1 F1 105.6(3) . . ?
F3 C1 C2 111.5(3) . . ?
C43 N1 Nd1 121.4(2) . . ?
C47 N1 Nd1 121.2(2) . . ?
C47 N1 C43 117.5(3) . . ?
C2 O1 Nd1 130.2(2) . . ?
C51 N2 Nd1 119.3(2) . . ?
C54 N2 Nd1 122.5(2) . . ?
C54 N2 C51 117.7(3) . . ?
C4 O2 Nd1 132.8(2) . . ?
O1 C2 C1 112.9(3) . . ?
O1 C2 C3 129.6(3) . . ?
C3 C2 C1 117.4(3) . . ?
C16 O3 Nd1 130.7(2) . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.2(3) . . ?
C4 C3 H3 118.4 . . ?
C18 O4 Nd1 133.9(2) . . ?
O2 C4 C3 122.4(3) . . ?
O2 C4 C5 117.1(3) . . ?
C3 C4 C5 120.5(3) . . ?
C30 O5 Nd1 133.3(2) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 C14 119.3(3) . . ?
C14 C5 C4 118.0(3) . . ?
C32B O6 Nd1 130.4(10) . . ?
C32A O6 Nd1 142.4(3) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.7(4) . . ?
C7 C8 H8 120.1 . . ?
C6 C7 C8 121.7(3) . . ?
C12 C7 C6 118.8(3) . . ?
C12 C7 C8 119.5(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 118.7(3) . . ?
C7 C12 C13 118.8(3) . . ?
C13 C12 C11 122.4(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C5 C14 H14 119.6 . . ?
C13 C14 C5 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
O3 C16 C15 113.4(3) . . ?
O3 C16 C17 128.9(3) . . ?
C17 C16 C15 117.7(3) . . ?
F4 C15 F6 105.2(4) . . ?
F4 C15 C16 111.6(4) . . ?
F5 C15 F4 106.4(4) . . ?
F5 C15 F6 106.8(4) . . ?
F5 C15 C16 115.8(3) . . ?
F6 C15 C16 110.4(3) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(3) . . ?
C18 C17 H17 118.9 . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 C28 119.2(3) . . ?
C28 C19 C18 122.1(3) . . ?
O4 C18 C17 123.5(3) . . ?
O4 C18 C19 115.9(3) . . ?
C17 C18 C19 120.5(3) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 122.2(4) . . ?
C22 C21 C26 119.2(3) . . ?
C26 C21 C20 118.6(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 119.5(3) . . ?
C27 C26 C21 118.7(3) . . ?
C27 C26 C25 121.8(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C19 C28 H28 119.8 . . ?
C27 C28 C19 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
F9 C29 F8 106.1(3) . . ?
F9 C29 F7 107.1(3) . . ?
F9 C29 C30 112.0(3) . . ?
F8 C29 C30 110.4(3) . . ?
F7 C29 F8 106.4(3) . . ?
F7 C29 C30 114.3(3) . . ?
O5 C30 C29 113.5(3) . . ?
O5 C30 C31A 128.7(4) . . ?
C31B C30 O5 133(3) . . ?
C31B C30 C29 113(3) . . ?
C31A C30 C29 117.8(5) . . ?
C30 C31B H31B 114.7 . . ?
C30 C31B C32B 131(4) . . ?
C32B C31B H31B 114.7 . . ?
C31B C32B O6 120(3) . . ?
C31B C32B C33A 130(3) . . ?
C33A C32B O6 110.6(18) . . ?
C34 C33 C42 119.8(4) . . ?
C34 C33 C32A 122.5(5) . . ?
C42 C33 C32A 117.6(4) . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(4) . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 121.7(5) . . ?
C36 C35 C40 119.7(6) . . ?
C40 C35 C34 118.5(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(5) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.1(5) . . ?
C40 C39 H39 120.4 . . ?
C35 C40 C39 119.4(5) . . ?
C41 C40 C35 119.3(5) . . ?
C41 C40 C39 121.3(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
C33 C42 H42 119.7 . . ?
C41 C42 C33 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
N1 C43 C44 123.3(3) . . ?
N1 C43 C51 117.8(3) . . ?
C44 C43 C51 118.9(3) . . ?
C43 C44 C48 120.5(3) . . ?
C45 C44 C43 117.4(3) . . ?
C45 C44 C48 122.1(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.5(3) . . ?
C47 C46 H46 120.7 . . ?
N1 C47 C46 123.5(3) . . ?
N1 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C44 C48 H48 119.8 . . ?
C49 C48 C44 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.3(3) . . ?
C50 C49 H49 119.3 . . ?
C51 C50 C49 119.6(3) . . ?
C52 C50 C49 123.4(3) . . ?
C52 C50 C51 117.0(3) . . ?
N2 C51 C43 118.2(3) . . ?
N2 C51 C50 122.6(3) . . ?
C50 C51 C43 119.2(3) . . ?
C50 C52 H52 119.7 . . ?
C53 C52 C50 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.7(3) . . ?
C54 C53 H53 120.6 . . ?
N2 C54 C53 123.4(3) . . ?
N2 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C36A C35A C40A 120.8(13) . . ?
C36A C35A C34A 122.4(15) . . ?
C40A C35A C34A 116.7(13) . . ?
C35A C36A H36A 119.0 . . ?
C37A C36A C35A 121.9(16) . . ?
C37A C36A H36A 119.0 . . ?
C36A C37A H37A 121.5 . . ?
C36A C37A C38A 117.0(17) . . ?
C38A C37A H37A 121.5 . . ?
C37A C38A H38A 117.8 . . ?
C39A C38A C37A 124.4(19) . . ?
C39A C38A H38A 117.8 . . ?
C38A C39A H39A 120.6 . . ?
C38A C39A C40A 118.8(17) . . ?
C40A C39A H39A 120.6 . . ?
C35A C40A C39A 116.9(14) . . ?
C41A C40A C35A 120.7(14) . . ?
C41A C40A C39A 122.0(15) . . ?
C40A C41A H41A 119.7 . . ?
C42A C41A C40A 120.7(15) . . ?
C42A C41A H41A 119.7 . . ?
C41A C42A H42A 119.9 . . ?
C41A C42A C33A 120.2(15) . . ?
C33A C42A H42A 119.9 . . ?
C42A C33A C32B 117.6(15) . . ?
C34A C33A C32B 121.5(15) . . ?
C34A C33A C42A 120.5(15) . . ?
C35A C34A H34A 119.7 . . ?
C33A C34A C35A 120.7(15) . . ?
C33A C34A H34A 119.7 . . ?
O6 C32A C33 118.3(5) . . ?
O6 C32A C31A 123.4(6) . . ?
C31A C32A C33 118.2(6) . . ?
C30 C31A C32A 121.1(7) . . ?
C30 C31A H31A 119.5 . . ?
C32A C31A H31A 119.5 . . ?
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
Nd1 N1 2.612(3) . y
Nd1 O1 2.405(2) . y
Nd1 N2 2.644(3) . y
Nd1 O2 2.411(2) . y
Nd1 O3 2.418(2) . y
Nd1 O4 2.378(2) . y
Nd1 O5 2.440(2) . y
Nd1 O6 2.394(2) . y
C1 F1 1.337(5) . ?
C1 F2 1.327(4) . ?
C1 C2 1.525(5) . ?
C1 F3 1.333(4) . ?
N1 C43 1.354(4) . ?
N1 C47 1.329(4) . ?
O1 C2 1.268(4) . ?
N2 C51 1.367(4) . ?
N2 C54 1.324(4) . ?
O2 C4 1.262(4) . ?
C2 C3 1.374(5) . ?
O3 C16 1.254(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(5) . ?
F4 C15 1.300(5) . ?
O4 C18 1.273(4) . ?
C4 C5 1.495(4) . ?
O5 C30 1.266(4) . ?
C5 C6 1.365(5) . ?
C5 C14 1.414(5) . ?
F5 C15 1.296(5) . ?
O6 C32B 1.56(3) . ?
O6 C32A 1.200(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.416(5) . ?
F6 C15 1.347(5) . ?
F9 C29 1.337(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(5) . ?
C9 C10 1.397(5) . ?
F8 C29 1.341(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.419(5) . ?
F7 C29 1.338(4) . ?
C7 C12 1.413(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.356(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.420(5) . ?
C12 C13 1.416(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.360(5) . ?
C14 H14 0.9500 . ?
C16 C15 1.526(5) . ?
C16 C17 1.368(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.411(5) . ?
C19 C18 1.499(5) . ?
C19 C20 1.365(5) . ?
C19 C28 1.412(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.418(5) . ?
C21 C22 1.402(5) . ?
C21 C26 1.413(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.423(5) . ?
C26 C27 1.412(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.363(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.518(5) . ?
C30 C31B 1.11(4) . ?
C30 C31A 1.435(9) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.30(4) . ?
C32B C33A 1.53(3) . ?
C33 C34 1.362(6) . ?
C33 C42 1.416(7) . ?
C33 C32A 1.490(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.440(8) . ?
C35 C36 1.400(7) . ?
C35 C40 1.414(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.414(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.357(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.427(7) . ?
C40 C41 1.401(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.361(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(5) . ?
C43 C51 1.442(5) . ?
C44 C45 1.401(5) . ?
C44 C48 1.427(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.342(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.429(5) . ?
C50 C51 1.409(5) . ?
C50 C52 1.401(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.356(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(5) . ?
C54 H54 0.9500 . ?
C35A C36A 1.393(16) . ?
C35A C40A 1.427(16) . ?
C35A C34A 1.453(16) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.365(17) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.405(17) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.357(17) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.439(17) . ?
C40A C41A 1.401(16) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.355(15) . ?
C42A H42A 0.9500 . ?
C42A C33A 1.429(16) . ?
C33A C34A 1.354(15) . ?
C34A H34A 0.9500 . ?
C32A C31A 1.442(10) . ?
C31A H31A 0.9500 . ?
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
Nd1 N1 C43 C44 -176.5(3) . . . . ?
Nd1 N1 C43 C51 5.1(4) . . . . ?
Nd1 N1 C47 C46 177.8(3) . . . . ?
Nd1 O1 C2 C1 -159.6(2) . . . . ?
Nd1 O1 C2 C3 18.4(6) . . . . ?
Nd1 N2 C51 C43 -10.0(4) . . . . ?
Nd1 N2 C51 C50 171.8(2) . . . . ?
Nd1 N2 C54 C53 -170.9(3) . . . . ?
Nd1 O2 C4 C3 -34.4(5) . . . . ?
Nd1 O2 C4 C5 145.4(2) . . . . ?
Nd1 O3 C16 C15 161.5(3) . . . . ?
Nd1 O3 C16 C17 -18.9(6) . . . . ?
Nd1 O4 C18 C17 26.4(5) . . . . ?
Nd1 O4 C18 C19 -154.6(2) . . . . ?
Nd1 O5 C30 C29 166.4(2) . . . . ?
Nd1 O5 C30 C31B -16(3) . . . . ?
Nd1 O5 C30 C31A -10.4(6) . . . . ?
Nd1 O6 C32B C31B -13(3) . . . . ?
Nd1 O6 C32B C33A 170.1(9) . . . . ?
Nd1 O6 C32A C33 -179.6(3) . . . . ?
Nd1 O6 C32A C31A -3.1(9) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
F1 C1 C2 O1 64.4(4) . . . . ?
F1 C1 C2 C3 -113.8(4) . . . . ?
N1 C43 C44 C45 -1.7(6) . . . . ?
N1 C43 C44 C48 178.6(3) . . . . ?
N1 C43 C51 N2 3.4(5) . . . . ?
N1 C43 C51 C50 -178.3(3) . . . . ?
O1 C2 C3 C4 0.6(7) . . . . ?
F2 C1 C2 O1 -174.6(3) . . . . ?
F2 C1 C2 C3 7.2(5) . . . . ?
O2 C4 C5 C6 -172.4(3) . . . . ?
O2 C4 C5 C14 6.5(5) . . . . ?
C2 C3 C4 O2 6.8(6) . . . . ?
C2 C3 C4 C5 -173.0(3) . . . . ?
O3 C16 C15 F4 59.5(5) . . . . ?
O3 C16 C15 F5 -178.6(4) . . . . ?
O3 C16 C15 F6 -57.1(5) . . . . ?
O3 C16 C17 C18 -6.9(7) . . . . ?
F3 C1 C2 O1 -52.9(4) . . . . ?
F3 C1 C2 C3 128.9(4) . . . . ?
C3 C4 C5 C6 7.5(5) . . . . ?
C3 C4 C5 C14 -173.7(3) . . . . ?
C4 C5 C6 C7 179.6(3) . . . . ?
C4 C5 C14 C13 -179.5(3) . . . . ?
O5 C30 C31B C32B 7(7) . . . . ?
O5 C30 C31A C32A 4.4(10) . . . . ?
C5 C6 C7 C8 178.8(3) . . . . ?
C5 C6 C7 C12 0.1(5) . . . . ?
O6 C32B C33A C42A -159.7(15) . . . . ?
O6 C32B C33A C34A 28(3) . . . . ?
O6 C32A C31A C30 2.3(10) . . . . ?
C6 C5 C14 C13 -0.7(5) . . . . ?
C6 C7 C12 C11 177.8(3) . . . . ?
C6 C7 C12 C13 -1.2(5) . . . . ?
F9 C29 C30 O5 50.1(4) . . . . ?
F9 C29 C30 C31B -128(2) . . . . ?
F9 C29 C30 C31A -132.7(5) . . . . ?
C9 C8 C7 C6 -178.1(3) . . . . ?
C9 C8 C7 C12 0.5(5) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
F8 C29 C30 O5 -67.9(4) . . . . ?
F8 C29 C30 C31B 114(2) . . . . ?
F8 C29 C30 C31A 109.3(5) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C8 C7 C12 C11 -0.9(5) . . . . ?
C8 C7 C12 C13 -179.9(3) . . . . ?
F7 C29 C30 O5 172.2(3) . . . . ?
F7 C29 C30 C31B -6(2) . . . . ?
F7 C29 C30 C31A -10.6(6) . . . . ?
C7 C12 C13 C14 1.3(5) . . . . ?
C10 C9 C8 C7 0.1(6) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C10 C11 C12 C13 179.6(3) . . . . ?
C11 C12 C13 C14 -177.6(3) . . . . ?
C12 C13 C14 C5 -0.4(5) . . . . ?
C14 C5 C6 C7 0.8(5) . . . . ?
C16 C17 C18 O4 4.0(6) . . . . ?
C16 C17 C18 C19 -175.0(3) . . . . ?
C15 C16 C17 C18 172.7(4) . . . . ?
C17 C16 C15 F4 -120.2(4) . . . . ?
C17 C16 C15 F5 1.7(6) . . . . ?
C17 C16 C15 F6 123.2(4) . . . . ?
C19 C20 C21 C22 -178.1(3) . . . . ?
C19 C20 C21 C26 0.3(5) . . . . ?
C18 C19 C20 C21 179.6(3) . . . . ?
C18 C19 C28 C27 179.8(3) . . . . ?
C20 C19 C18 O4 -3.8(5) . . . . ?
C20 C19 C18 C17 175.3(3) . . . . ?
C20 C19 C28 C27 -0.4(5) . . . . ?
C20 C21 C22 C23 177.6(3) . . . . ?
C20 C21 C26 C25 -179.4(3) . . . . ?
C20 C21 C26 C27 0.1(5) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C21 C26 C27 C28 -0.7(5) . . . . ?
C22 C21 C26 C25 -0.9(5) . . . . ?
C22 C21 C26 C27 178.6(3) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C21 1.7(5) . . . . ?
C24 C25 C26 C27 -177.7(3) . . . . ?
C25 C26 C27 C28 178.8(3) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
C26 C27 C28 C19 0.8(6) . . . . ?
C28 C19 C18 O4 176.0(3) . . . . ?
C28 C19 C18 C17 -5.0(5) . . . . ?
C28 C19 C20 C21 -0.2(5) . . . . ?
C29 C30 C31B C32B -175(4) . . . . ?
C29 C30 C31A C32A -172.2(5) . . . . ?
C30 C31B C32B O6 8(6) . . . . ?
C30 C31B C32B C33A -176(3) . . . . ?
C31B C32B C33A C42A 24(4) . . . . ?
C31B C32B C33A C34A -148(3) . . . . ?
C32B C33A C34A C35A 173.1(19) . . . . ?
C33 C34 C35 C36 -177.2(5) . . . . ?
C33 C34 C35 C40 1.6(7) . . . . ?
C33 C32A C31A C30 178.8(6) . . . . ?
C34 C33 C42 C41 -1.3(7) . . . . ?
C34 C33 C32A O6 -152.0(5) . . . . ?
C34 C33 C32A C31A 31.3(8) . . . . ?
C34 C35 C36 C37 179.0(5) . . . . ?
C34 C35 C40 C39 179.7(4) . . . . ?
C34 C35 C40 C41 0.4(7) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
C35 C40 C41 C42 -2.9(7) . . . . ?
C36 C35 C40 C39 -1.5(7) . . . . ?
C36 C35 C40 C41 179.3(5) . . . . ?
C36 C37 C38 C39 0.8(8) . . . . ?
C37 C38 C39 C40 -2.1(7) . . . . ?
C38 C39 C40 C35 2.4(7) . . . . ?
C38 C39 C40 C41 -178.4(4) . . . . ?
C39 C40 C41 C42 177.8(4) . . . . ?
C40 C35 C36 C37 0.3(8) . . . . ?
C40 C41 C42 C33 3.4(7) . . . . ?
C42 C33 C34 C35 -1.2(7) . . . . ?
C42 C33 C32A O6 26.5(7) . . . . ?
C42 C33 C32A C31A -150.2(6) . . . . ?
C43 N1 C47 C46 -0.8(5) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C43 C44 C48 C49 0.9(6) . . . . ?
C44 C43 C51 N2 -175.1(3) . . . . ?
C44 C43 C51 C50 3.2(5) . . . . ?
C44 C45 C46 C47 1.2(6) . . . . ?
C44 C48 C49 C50 1.2(6) . . . . ?
C45 C44 C48 C49 -178.9(4) . . . . ?
C45 C46 C47 N1 -0.8(6) . . . . ?
C47 N1 C43 C44 2.1(5) . . . . ?
C47 N1 C43 C51 -176.3(3) . . . . ?
C48 C44 C45 C46 179.7(4) . . . . ?
C48 C49 C50 C51 -0.9(6) . . . . ?
C48 C49 C50 C52 176.0(4) . . . . ?
C49 C50 C51 N2 176.9(3) . . . . ?
C49 C50 C51 C43 -1.3(5) . . . . ?
C49 C50 C52 C53 -175.9(3) . . . . ?
C50 C52 C53 C54 -0.5(5) . . . . ?
C51 N2 C54 C53 2.0(5) . . . . ?
C51 C43 C44 C45 176.7(3) . . . . ?
C51 C43 C44 C48 -3.0(5) . . . . ?
C51 C50 C52 C53 1.1(5) . . . . ?
C52 C50 C51 N2 -0.2(5) . . . . ?
C52 C50 C51 C43 -178.4(3) . . . . ?
C52 C53 C54 N2 -1.1(5) . . . . ?
C54 N2 C51 C43 176.9(3) . . . . ?
C54 N2 C51 C50 -1.3(5) . . . . ?
C35A C36A C37A C38A 2(3) . . . . ?
C35A C40A C41A C42A 3(4) . . . . ?
C36A C35A C40A C39A 1(4) . . . . ?
C36A C35A C40A C41A 174(2) . . . . ?
C36A C35A C34A C33A -176.3(19) . . . . ?
C36A C37A C38A C39A -1(4) . . . . ?
C37A C38A C39A C40A 0(4) . . . . ?
C38A C39A C40A C35A 0(4) . . . . ?
C38A C39A C40A C41A -173(3) . . . . ?
C39A C40A C41A C42A 175(2) . . . . ?
C40A C35A C36A C37A -2(3) . . . . ?
C40A C35A C34A C33A 5(3) . . . . ?
C40A C41A C42A C33A 3(3) . . . . ?
C41A C42A C33A C32B -177.9(18) . . . . ?
C41A C42A C33A C34A -5(3) . . . . ?
C42A C33A C34A C35A 1(3) . . . . ?
C34A C35A C36A C37A 179.2(19) . . . . ?
C34A C35A C40A C39A 180(2) . . . . ?
C34A C35A C40A C41A -7(4) . . . . ?
C32A C33 C34 C35 177.3(5) . . . . ?
C32A C33 C42 C41 -179.9(4) . . . . ?
