#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101857.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_8101857
loop_
_publ_author_name
'Li, X.'
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline-N,N')bis(4-fluorobenzoato-
O,O')tetrakis(μ-4-fluorobenzoato-O,O')-dineodymium(III), Nd₂
(C₆H₄FCOO)₆(C₁₂H₈N₂)₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              5
_journal_page_last               6
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     Nd2(C12H8N2)2(FC6H4COO)6
_chemical_formula_sum            'C66 H40 F6 N4 Nd2 O12'
_chemical_formula_weight         1483.50
_chemical_name_systematic
; 
bis(1,10-phenanthroline-N,N')bis(4-fluorobenzoato-O,O')tetrakis(μ-4-
fluorobenzoato-O,O')dineodymium (III) 
;
_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                111.031(2)
_cell_angle_beta                 99.468(2)
_cell_angle_gamma                102.265(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7988(13)
_cell_length_b                   11.8583(15)
_cell_length_c                   14.6273(19)
_cell_measurement_reflns_used    4859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.46
_cell_volume                     1495.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7633
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.759409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0258
_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)+(0.0329P)²+0.1923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                4618
_reflns_number_total             5236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1636.cff
_cod_data_source_block           50531d
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101857
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.375110(18) 0.119712(15) 0.561648(13) 0.03124(7) Uani 1 2 i d . . .
F1 F 0.1829(5) -0.0657(4) -0.0685(2) 0.1438(15) Uani 1 2 i d U . .
F2 F -0.1616(4) -0.5854(3) 0.0847(3) 0.1404(15) Uani 1 2 i d U . .
F3 F 0.1924(4) 0.3332(3) 1.1304(2) 0.1068(11) Uani 1 2 i d U . .
O1 O 0.4141(3) 0.1114(2) 0.40137(18) 0.0459(6) Uani 1 2 i d . . .
O2 O 0.5717(3) 0.0089(2) 0.34847(18) 0.0442(6) Uani 1 2 i d . . .
O3 O 0.1928(3) -0.0807(2) 0.45804(19) 0.0486(6) Uani 1 2 i d . . .
O4 O 0.3724(3) -0.1486(3) 0.4099(2) 0.0591(7) Uani 1 2 i d . . .
O5 O 0.2211(3) 0.1588(2) 0.67625(18) 0.0438(6) Uani 1 2 i d . . .
O6 O 0.4510(3) 0.2643(2) 0.75219(18) 0.0472(6) Uani 1 2 i d . . .
N1 N 0.4109(3) 0.3586(2) 0.5898(2) 0.0407(7) Uani 1 2 i d . . .
N2 N 0.1604(3) 0.1785(2) 0.4624(2) 0.0353(6) Uani 1 2 i d . . .
C1 C 0.4654(4) 0.0482(3) 0.3329(3) 0.0371(8) Uani 1 2 i d . . .
C2 C 0.3917(4) 0.0204(3) 0.2252(3) 0.0426(8) Uani 1 2 i d . . .
C3 C 0.2748(4) 0.0631(4) 0.2039(3) 0.0547(10) Uani 1 2 i d . . .
H3 H 0.2430 0.1115 0.2569 0.066 Uiso 1 2 i calc R . .
C4 C 0.2045(5) 0.0348(5) 0.1050(4) 0.0783(15) Uani 1 2 i d . . .
H4 H 0.1263 0.0640 0.0904 0.094 Uiso 1 2 i calc R . .
C5 C 0.2533(7) -0.0369(6) 0.0297(4) 0.0901(17) Uani 1 2 i d . . .
C6 C 0.3669(7) -0.0805(6) 0.0464(4) 0.0960(18) Uani 1 2 i d . . .
H6 H 0.3969 -0.1292 -0.0075 0.115 Uiso 1 2 i calc R . .
C7 C 0.4386(5) -0.0511(5) 0.1462(3) 0.0692(13) Uani 1 2 i d . . .
H7 H 0.5179 -0.0796 0.1596 0.083 Uiso 1 2 i calc R . .
C8 C 0.2391(4) -0.1614(3) 0.4007(3) 0.0387(8) Uani 1 2 i d . . .
C9 C 0.1331(4) -0.2770(3) 0.3168(3) 0.0381(8) Uani 1 2 i d . . .
C10 C 0.1706(5) -0.3381(4) 0.2288(3) 0.0614(11) Uani 1 2 i d . . .
H10 H 0.2633 -0.3094 0.2227 0.074 Uiso 1 2 i calc R . .
C11 C 0.0708(7) -0.4413(5) 0.1505(4) 0.0893(18) Uani 1 2 i d . . .
H11 H 0.0939 -0.4819 0.0904 0.107 Uiso 1 2 i calc R . .
C12 C -0.0629(7) -0.4829(4) 0.1624(4) 0.0868(18) Uani 1 2 i d . . .
C13 C -0.1047(5) -0.4255(4) 0.2482(4) 0.0663(13) Uani 1 2 i d . . .
H13 H -0.1968 -0.4567 0.2540 0.080 Uiso 1 2 i calc R . .
C14 C -0.0043(4) -0.3187(3) 0.3262(3) 0.0448(9) Uani 1 2 i d . . .
H14 H -0.0298 -0.2754 0.3846 0.054 Uiso 1 2 i calc R . .
C15 C 0.3230(4) 0.2257(3) 0.7561(3) 0.0388(8) Uani 1 2 i d . . .
C16 C 0.2890(4) 0.2564(3) 0.8568(3) 0.0449(9) Uani 1 2 i d . . .
C17 C 0.1483(5) 0.2158(4) 0.8616(3) 0.0521(10) Uani 1 2 i d . . .
H17 H 0.0748 0.1698 0.8019 0.062 Uiso 1 2 i calc R . .
C18 C 0.1154(5) 0.2425(4) 0.9539(4) 0.0665(12) Uani 1 2 i d . . .
H18 H 0.0207 0.2157 0.9572 0.080 Uiso 1 2 i calc R . .
C19 C 0.2249(7) 0.3088(5) 1.0392(3) 0.0744(14) Uani 1 2 i d . . .
C20 C 0.3649(7) 0.3511(5) 1.0388(3) 0.0869(17) Uani 1 2 i d . . .
H20 H 0.4370 0.3967 1.0994 0.104 Uiso 1 2 i calc R . .
C21 C 0.3981(5) 0.3252(4) 0.9469(3) 0.0675(12) Uani 1 2 i d . . .
H21 H 0.4932 0.3535 0.9450 0.081 Uiso 1 2 i calc R . .
C22 C 0.5283(4) 0.4480(3) 0.6557(3) 0.0544(10) Uani 1 2 i d . . .
H22 H 0.5953 0.4251 0.6928 0.065 Uiso 1 2 i calc R . .
C23 C 0.5558(5) 0.5751(4) 0.6718(3) 0.0695(13) Uani 1 2 i d . . .
H23 H 0.6393 0.6349 0.7189 0.083 Uiso 1 2 i calc R . .
C24 C 0.4602(6) 0.6106(4) 0.6185(3) 0.0682(13) Uani 1 2 i d . . .
H24 H 0.4783 0.6949 0.6284 0.082 Uiso 1 2 i calc R . .
C25 C 0.3344(5) 0.5207(4) 0.5485(3) 0.0534(10) Uani 1 2 i d . . .
C26 C 0.2297(6) 0.5500(4) 0.4875(4) 0.0749(14) Uani 1 2 i d . . .
H26 H 0.2436 0.6332 0.4949 0.090 Uiso 1 2 i calc R . .
C27 C 0.1137(6) 0.4610(5) 0.4209(5) 0.0826(16) Uani 1 2 i d . . .
H27 H 0.0492 0.4828 0.3808 0.099 Uiso 1 2 i calc R . .
C28 C 0.0841(4) 0.3317(4) 0.4084(3) 0.0556(10) Uani 1 2 i d . . .
C29 C -0.0415(5) 0.2373(5) 0.3440(4) 0.0729(14) Uani 1 2 i d . . .
H29 H -0.1093 0.2560 0.3037 0.087 Uiso 1 2 i calc R . .
C30 C -0.0661(4) 0.1184(4) 0.3393(4) 0.0630(12) Uani 1 2 i d . . .
H30 H -0.1501 0.0551 0.2963 0.076 Uiso 1 2 i calc R . .
C31 C 0.0376(4) 0.0929(3) 0.4006(3) 0.0455(9) Uani 1 2 i d . . .
H31 H 0.0195 0.0114 0.3979 0.055 Uiso 1 2 i calc R . .
C32 C 0.1836(4) 0.2984(3) 0.4669(3) 0.0399(8) Uani 1 2 i d . . .
C33 C 0.3141(4) 0.3942(3) 0.5370(3) 0.0400(8) Uani 1 2 i d . . .
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
_geom_angle_publ_flag
O4 Nd1 O1 77.95(9) 2_656 . ?
O4 Nd1 O3 124.01(10) 2_656 . ?
O1 Nd1 O3 83.96(9) . . ?
O4 Nd1 O5 132.32(9) 2_656 . ?
O1 Nd1 O5 146.39(8) . . ?
O3 Nd1 O5 87.39(9) . . ?
O4 Nd1 O2 74.11(9) 2_656 2_656 ?
O1 Nd1 O2 129.55(8) . 2_656 ?
O3 Nd1 O2 78.26(8) . 2_656 ?
O5 Nd1 O2 79.68(8) . 2_656 ?
O4 Nd1 O6 81.99(9) 2_656 . ?
O1 Nd1 O6 142.19(8) . . ?
O3 Nd1 O6 133.57(8) . . ?
O5 Nd1 O6 52.27(8) . . ?
O2 Nd1 O6 73.17(8) 2_656 . ?
O4 Nd1 N1 91.56(9) 2_656 . ?
O1 Nd1 N1 79.40(8) . . ?
O3 Nd1 N1 136.27(8) . . ?
O5 Nd1 N1 84.80(9) . . ?
O2 Nd1 N1 141.42(9) 2_656 . ?
O6 Nd1 N1 69.41(8) . . ?
O4 Nd1 N2 140.70(9) 2_656 . ?
O1 Nd1 N2 69.90(8) . . ?
O3 Nd1 N2 75.05(8) . . ?
O5 Nd1 N2 76.49(8) . . ?
O2 Nd1 N2 144.72(8) 2_656 . ?
O6 Nd1 N2 110.31(8) . . ?
N1 Nd1 N2 61.28(8) . . ?
O4 Nd1 C15 106.65(10) 2_656 . ?
O1 Nd1 C15 157.10(9) . . ?
O3 Nd1 C15 109.90(10) . . ?
O5 Nd1 C15 26.25(9) . . ?
O2 Nd1 C15 72.44(9) 2_656 . ?
O6 Nd1 C15 26.24(9) . . ?
N1 Nd1 C15 78.07(9) . . ?
N2 Nd1 C15 95.46(9) . . ?
C1 O1 Nd1 138.3(2) . . ?
C1 O2 Nd1 132.4(2) . 2_656 ?
C8 O3 Nd1 114.0(2) . . ?
C8 O4 Nd1 176.4(3) . 2_656 ?
C15 O5 Nd1 96.0(2) . . ?
C15 O6 Nd1 89.3(2) . . ?
C22 N1 C33 117.6(3) . . ?
C22 N1 Nd1 120.1(2) . . ?
C33 N1 Nd1 122.3(2) . . ?
C31 N2 C32 117.3(3) . . ?
C31 N2 Nd1 122.9(2) . . ?
C32 N2 Nd1 119.4(2) . . ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 116.6(3) . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 C1 120.0(3) . . ?
C3 C2 C1 120.8(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C6 C5 C4 123.6(5) . . ?
C6 C5 F1 118.6(6) . . ?
C4 C5 F1 117.8(5) . . ?
C5 C6 C7 118.7(5) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C6 119.8(4) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
O3 C8 O4 122.6(3) . . ?
O3 C8 C9 119.0(3) . . ?
O4 C8 C9 118.4(3) . . ?
C14 C9 C10 120.4(3) . . ?
C14 C9 C8 119.3(3) . . ?
C10 C9 C8 120.2(3) . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
F2 C12 C11 118.6(6) . . ?
F2 C12 C13 118.0(6) . . ?
C11 C12 C13 123.4(4) . . ?
C12 C13 C14 117.5(5) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C9 C14 C13 120.0(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O6 C15 O5 121.5(3) . . ?
O6 C15 C16 120.0(3) . . ?
O5 C15 C16 118.5(3) . . ?
O6 C15 Nd1 64.45(19) . . ?
O5 C15 Nd1 57.80(18) . . ?
C16 C15 Nd1 169.2(2) . . ?
C17 C16 C21 119.0(4) . . ?
C17 C16 C15 120.3(3) . . ?
C21 C16 C15 120.7(4) . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 118.0(5) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 123.5(4) . . ?
C18 C19 F3 117.8(5) . . ?
C20 C19 F3 118.7(5) . . ?
C19 C20 C21 118.7(5) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C16 119.9(5) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
N1 C22 C23 123.0(4) . . ?
N1 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C33 117.0(4) . . ?
C24 C25 C26 123.4(4) . . ?
C33 C25 C26 119.6(4) . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 122.0(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C32 117.5(4) . . ?
C29 C28 C27 123.5(4) . . ?
C32 C28 C27 118.9(4) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 118.5(4) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
N2 C31 C30 123.7(3) . . ?
N2 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
N2 C32 C28 122.4(3) . . ?
N2 C32 C33 118.1(3) . . ?
C28 C32 C33 119.5(3) . . ?
N1 C33 C25 122.9(3) . . ?
N1 C33 C32 118.3(3) . . ?
C25 C33 C32 118.8(3) . . ?
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 O4 2.369(2) 2_656 ?
Nd1 O1 2.408(2) . ?
Nd1 O3 2.420(2) . ?
Nd1 O5 2.424(2) . ?
Nd1 O2 2.425(2) 2_656 ?
Nd1 O6 2.571(2) . ?
Nd1 N1 2.648(3) . ?
Nd1 N2 2.714(2) . ?
Nd1 C15 2.849(4) . ?
F1 C5 1.370(5) . ?
F2 C12 1.361(5) . ?
F3 C19 1.367(5) . ?
O1 C1 1.267(4) . ?
O2 C1 1.249(4) . ?
O2 Nd1 2.425(2) 2_656 ?
O3 C8 1.249(4) . ?
O4 C8 1.261(4) . ?
O4 Nd1 2.369(2) 2_656 ?
O5 C15 1.267(4) . ?
O6 C15 1.260(4) . ?
N1 C22 1.326(4) . ?
N1 C33 1.356(4) . ?
N2 C31 1.327(4) . ?
N2 C32 1.367(4) . ?
C1 C2 1.504(5) . ?
C2 C7 1.379(6) . ?
C2 C3 1.381(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.345(8) . ?
C6 C7 1.393(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.494(5) . ?
C9 C14 1.379(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.372(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.361(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(8) . ?
C13 C14 1.392(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.497(5) . ?
C16 C17 1.382(5) . ?
C16 C21 1.392(5) . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.350(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.359(8) . ?
C20 C21 1.377(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.397(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.351(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(6) . ?
C24 H24 0.9300 . ?
C25 C33 1.413(5) . ?
C25 C26 1.429(6) . ?
C26 C27 1.320(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.436(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(6) . ?
C28 C32 1.404(5) . ?
C29 C30 1.354(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.397(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.446(5) . ?
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
O4 Nd1 O1 C1 56.8(3) 2_656 . . . ?
O3 Nd1 O1 C1 -69.9(3) . . . . ?
O5 Nd1 O1 C1 -145.9(3) . . . . ?
O2 Nd1 O1 C1 -0.5(4) 2_656 . . . ?
O6 Nd1 O1 C1 116.3(3) . . . . ?
N1 Nd1 O1 C1 150.8(4) . . . . ?
N2 Nd1 O1 C1 -146.1(4) . . . . ?
C15 Nd1 O1 C1 161.2(3) . . . . ?
O4 Nd1 O3 C8 -16.5(3) 2_656 . . . ?
O1 Nd1 O3 C8 54.5(2) . . . . ?
O5 Nd1 O3 C8 -158.0(2) . . . . ?
O2 Nd1 O3 C8 -78.0(2) 2_656 . . . ?
O6 Nd1 O3 C8 -130.7(2) . . . . ?
N1 Nd1 O3 C8 122.3(2) . . . . ?
N2 Nd1 O3 C8 125.3(2) . . . . ?
C15 Nd1 O3 C8 -144.2(2) . . . . ?
O4 Nd1 O5 C15 13.9(2) 2_656 . . . ?
O1 Nd1 O5 C15 -135.4(2) . . . . ?
O3 Nd1 O5 C15 149.6(2) . . . . ?
O2 Nd1 O5 C15 71.1(2) 2_656 . . . ?
O6 Nd1 O5 C15 -5.54(18) . . . . ?
N1 Nd1 O5 C15 -73.4(2) . . . . ?
N2 Nd1 O5 C15 -135.1(2) . . . . ?
O4 Nd1 O6 C15 -160.1(2) 2_656 . . . ?
O1 Nd1 O6 C15 141.64(19) . . . . ?
O3 Nd1 O6 C15 -29.8(2) . . . . ?
O5 Nd1 O6 C15 5.54(18) . . . . ?
O2 Nd1 O6 C15 -84.3(2) 2_656 . . . ?
N1 Nd1 O6 C15 105.2(2) . . . . ?
N2 Nd1 O6 C15 58.6(2) . . . . ?
O4 Nd1 N1 C22 -33.5(3) 2_656 . . . ?
O1 Nd1 N1 C22 -111.0(3) . . . . ?
O3 Nd1 N1 C22 179.6(3) . . . . ?
O5 Nd1 N1 C22 98.8(3) . . . . ?
O2 Nd1 N1 C22 32.6(4) 2_656 . . . ?
O6 Nd1 N1 C22 47.3(3) . . . . ?
N2 Nd1 N1 C22 176.3(3) . . . . ?
C15 Nd1 N1 C22 73.2(3) . . . . ?
O4 Nd1 N1 C33 144.8(3) 2_656 . . . ?
O1 Nd1 N1 C33 67.4(3) . . . . ?
O3 Nd1 N1 C33 -2.1(3) . . . . ?
O5 Nd1 N1 C33 -82.8(3) . . . . ?
O2 Nd1 N1 C33 -149.1(2) 2_656 . . . ?
O6 Nd1 N1 C33 -134.4(3) . . . . ?
N2 Nd1 N1 C33 -5.4(2) . . . . ?
C15 Nd1 N1 C33 -108.5(3) . . . . ?
O4 Nd1 N2 C31 128.7(3) 2_656 . . . ?
O1 Nd1 N2 C31 91.6(3) . . . . ?
O3 Nd1 N2 C31 2.7(3) . . . . ?
O5 Nd1 N2 C31 -88.2(3) . . . . ?
O2 Nd1 N2 C31 -39.4(3) 2_656 . . . ?
O6 Nd1 N2 C31 -128.7(3) . . . . ?
N1 Nd1 N2 C31 -179.7(3) . . . . ?
C15 Nd1 N2 C31 -106.5(3) . . . . ?
O4 Nd1 N2 C32 -44.3(3) 2_656 . . . ?
O1 Nd1 N2 C32 -81.3(3) . . . . ?
O3 Nd1 N2 C32 -170.3(3) . . . . ?
O5 Nd1 N2 C32 98.8(3) . . . . ?
O2 Nd1 N2 C32 147.6(2) 2_656 . . . ?
O6 Nd1 N2 C32 58.3(3) . . . . ?
N1 Nd1 N2 C32 7.4(2) . . . . ?
C15 Nd1 N2 C32 80.6(3) . . . . ?
Nd1 O2 C1 O1 54.7(5) 2_656 . . . ?
Nd1 O2 C1 C2 -125.7(3) 2_656 . . . ?
Nd1 O1 C1 O2 -36.7(6) . . . . ?
Nd1 O1 C1 C2 143.8(3) . . . . ?
O2 C1 C2 C7 2.4(5) . . . . ?
O1 C1 C2 C7 -178.1(4) . . . . ?
O2 C1 C2 C3 -179.2(3) . . . . ?
O1 C1 C2 C3 0.4(5) . . . . ?
C7 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C4 -178.3(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C3 C4 C5 F1 179.5(5) . . . . ?
C4 C5 C6 C7 0.2(10) . . . . ?
F1 C5 C6 C7 179.9(5) . . . . ?
C3 C2 C7 C6 -0.7(7) . . . . ?
C1 C2 C7 C6 177.7(4) . . . . ?
C5 C6 C7 C2 0.5(9) . . . . ?
Nd1 O3 C8 O4 13.0(4) . . . . ?
Nd1 O3 C8 C9 -166.0(2) . . . . ?
Nd1 O4 C8 O3 42(4) 2_656 . . . ?
Nd1 O4 C8 C9 -139(4) 2_656 . . . ?
O3 C8 C9 C14 -25.5(5) . . . . ?
O4 C8 C9 C14 155.4(3) . . . . ?
O3 C8 C9 C10 151.6(3) . . . . ?
O4 C8 C9 C10 -27.5(5) . . . . ?
C14 C9 C10 C11 -0.3(6) . . . . ?
C8 C9 C10 C11 -177.5(4) . . . . ?
C9 C10 C11 C12 -1.5(7) . . . . ?
C10 C11 C12 F2 -179.9(4) . . . . ?
C10 C11 C12 C13 1.5(8) . . . . ?
F2 C12 C13 C14 -178.3(4) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C10 C9 C14 C13 2.2(5) . . . . ?
C8 C9 C14 C13 179.3(3) . . . . ?
C12 C13 C14 C9 -2.2(6) . . . . ?
Nd1 O6 C15 O5 -9.9(3) . . . . ?
Nd1 O6 C15 C16 168.9(3) . . . . ?
Nd1 O5 C15 O6 10.5(3) . . . . ?
Nd1 O5 C15 C16 -168.2(3) . . . . ?
O4 Nd1 C15 O6 20.6(2) 2_656 . . . ?
O1 Nd1 C15 O6 -77.9(3) . . . . ?
O3 Nd1 C15 O6 157.46(18) . . . . ?
O5 Nd1 C15 O6 -170.1(3) . . . . ?
O2 Nd1 C15 O6 87.4(2) 2_656 . . . ?
N1 Nd1 C15 O6 -67.39(19) . . . . ?
N2 Nd1 C15 O6 -126.49(19) . . . . ?
O4 Nd1 C15 O5 -169.30(19) 2_656 . . . ?
O1 Nd1 C15 O5 92.2(3) . . . . ?
O3 Nd1 C15 O5 -32.5(2) . . . . ?
O2 Nd1 C15 O5 -102.5(2) 2_656 . . . ?
O6 Nd1 C15 O5 170.1(3) . . . . ?
N1 Nd1 C15 O5 102.7(2) . . . . ?
N2 Nd1 C15 O5 43.6(2) . . . . ?
O4 Nd1 C15 C16 -96.1(14) 2_656 . . . ?
O1 Nd1 C15 C16 165.4(12) . . . . ?
O3 Nd1 C15 C16 40.8(14) . . . . ?
O5 Nd1 C15 C16 73.2(14) . . . . ?
O2 Nd1 C15 C16 -29.3(14) 2_656 . . . ?
O6 Nd1 C15 C16 -116.7(14) . . . . ?
N1 Nd1 C15 C16 175.9(14) . . . . ?
N2 Nd1 C15 C16 116.8(14) . . . . ?
O6 C15 C16 C17 179.1(3) . . . . ?
O5 C15 C16 C17 -2.2(5) . . . . ?
Nd1 C15 C16 C17 -69.4(15) . . . . ?
O6 C15 C16 C21 -1.4(5) . . . . ?
O5 C15 C16 C21 177.4(4) . . . . ?
Nd1 C15 C16 C21 110.1(13) . . . . ?
C21 C16 C17 C18 0.0(6) . . . . ?
C15 C16 C17 C18 179.5(4) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 0.6(8) . . . . ?
C17 C18 C19 F3 -178.9(4) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
F3 C19 C20 C21 179.2(5) . . . . ?
C19 C20 C21 C16 -0.2(8) . . . . ?
C17 C16 C21 C20 0.4(7) . . . . ?
C15 C16 C21 C20 -179.2(4) . . . . ?
C33 N1 C22 C23 -0.4(6) . . . . ?
Nd1 N1 C22 C23 178.0(3) . . . . ?
N1 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C23 C24 C25 C33 -0.2(7) . . . . ?
C23 C24 C25 C26 -178.5(5) . . . . ?
C24 C25 C26 C27 178.7(5) . . . . ?
C33 C25 C26 C27 0.4(8) . . . . ?
C25 C26 C27 C28 2.0(9) . . . . ?
C26 C27 C28 C29 175.5(5) . . . . ?
C26 C27 C28 C32 -1.7(8) . . . . ?
C32 C28 C29 C30 0.5(7) . . . . ?
C27 C28 C29 C30 -176.7(5) . . . . ?
C28 C29 C30 C31 0.0(8) . . . . ?
C32 N2 C31 C30 1.4(6) . . . . ?
Nd1 N2 C31 C30 -171.7(3) . . . . ?
C29 C30 C31 N2 -1.0(7) . . . . ?
C31 N2 C32 C28 -0.8(5) . . . . ?
Nd1 N2 C32 C28 172.5(3) . . . . ?
C31 N2 C32 C33 177.5(3) . . . . ?
Nd1 N2 C32 C33 -9.1(4) . . . . ?
C29 C28 C32 N2 -0.1(6) . . . . ?
C27 C28 C32 N2 177.3(4) . . . . ?
C29 C28 C32 C33 -178.4(4) . . . . ?
C27 C28 C32 C33 -1.1(6) . . . . ?
C22 N1 C33 C25 0.8(5) . . . . ?
Nd1 N1 C33 C25 -177.6(3) . . . . ?
C22 N1 C33 C32 -178.3(3) . . . . ?
Nd1 N1 C33 C32 3.3(4) . . . . ?
C24 C25 C33 N1 -0.5(6) . . . . ?
C26 C25 C33 N1 177.9(4) . . . . ?
C24 C25 C33 C32 178.6(4) . . . . ?
C26 C25 C33 C32 -3.0(6) . . . . ?
N2 C32 C33 N1 4.0(5) . . . . ?
C28 C32 C33 N1 -177.6(4) . . . . ?
N2 C32 C33 C25 -175.1(3) . . . . ?
C28 C32 C33 C25 3.3(5) . . . . ?
