#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308580.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_4308580
loop_
_publ_author_name
'Heather K. Izumi'
'Janet E. Kirsch'
'Charlotte L. Stern'
'Kenneth R. Poeppelmeier'
_publ_section_title
;
Examining the Out-of-Center Distortion in the [NbOF5]2- Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              884
_journal_page_last               895
_journal_paper_doi               10.1021/ic048766d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20 H24 Cd F5 N8 Nb O'
_chemical_formula_weight         692.78
_chemical_name_common            Cd(C₅H₆N₂)₄NbOF₅
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4034(4)
_cell_length_b                   8.4034(4)
_cell_length_c                   34.933(3)
_cell_measurement_reflns_used    6993
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.42
_cell_volume                     2466.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type
;
Bruker SMART 1000 CCD area detector diffractometer
;
_diffrn_measurement_method       ω
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            23209
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   'face indexed'
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      1.884(8)
_exptl_crystal_density_method    'flotation pycnometry'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.556
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+6.0806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                5555
_reflns_number_total             6078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048766dsi20040903_031408_2.cif
_cod_data_source_block           Cd(3-apy)4NbOF5
_cod_original_cell_volume        2466.9(2)
_cod_database_code               4308580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.53897(4) 0.89785(4) 0.011800(6) 0.02364(8) Uani 1 1 d . . .
Nb1 Nb 0.53925(5) 1.39595(6) 0.011852(17) 0.03381(10) Uani 1 1 d . . .
F1 F 0.5284(4) 0.6260(3) 0.00940(14) 0.0401(7) Uani 1 1 d . . .
F2 F 0.4222(6) 1.4002(5) 0.05878(12) 0.0594(11) Uani 1 1 d . . .
F3 F 0.3455(4) 1.3874(4) -0.01685(12) 0.0511(10) Uani 1 1 d . . .
F4 F 0.6568(5) 1.3966(4) -0.03562(11) 0.0504(9) Uani 1 1 d . . .
F5 F 0.7353(5) 1.4085(5) 0.03908(12) 0.0584(11) Uani 1 1 d . . .
O1 O 0.5499(4) 1.1686(3) 0.01378(13) 0.0252(6) Uani 1 1 d . . .
N1 N 0.6057(5) 0.8996(5) -0.05282(12) 0.0307(9) Uani 1 1 d . . .
N2 N 0.5778(10) 1.1881(9) -0.1297(2) 0.078(2) Uani 1 1 d . . .
H2A H 0.5922 1.1981 -0.1546 0.094 Uiso 1 1 calc R . .
H2B H 0.5513 1.2715 -0.1159 0.094 Uiso 1 1 calc R . .
N3 N 0.7984(5) 0.8704(5) 0.03485(11) 0.0259(8) Uani 1 1 d . . .
N4 N 1.1089(7) 0.5667(7) 0.0356(2) 0.0593(16) Uani 1 1 d . . .
H4A H 1.1952 0.5390 0.0482 0.071 Uiso 1 1 calc R . .
H4B H 1.0753 0.5081 0.0163 0.071 Uiso 1 1 calc R . .
N5 N 0.4728(5) 0.9003(5) 0.07675(13) 0.0307(9) Uani 1 1 d . . .
N6 N 0.4711(9) 0.6070(8) 0.1522(2) 0.0705(19) Uani 1 1 d . . .
H6A H 0.5003 0.5226 0.1390 0.085 Uiso 1 1 calc R . .
H6B H 0.4485 0.5980 0.1767 0.085 Uiso 1 1 calc R . .
N7 N 0.2797(5) 0.9204(5) -0.01113(12) 0.0272(8) Uani 1 1 d . . .
N8 N -0.0358(6) 1.2189(6) -0.01399(17) 0.0488(13) Uani 1 1 d . . .
H8A H -0.1200 1.2455 -0.0275 0.059 Uiso 1 1 calc R . .
H8B H -0.0055 1.2787 0.0054 0.059 Uiso 1 1 calc R . .
C1 C 0.5776(7) 1.0328(7) -0.07234(16) 0.0337(12) Uani 1 1 d . . .
H1A H 0.5434 1.1244 -0.0587 0.040 Uiso 1 1 calc R . .
C2 C 0.5966(8) 1.0444(7) -0.11281(18) 0.0407(14) Uani 1 1 d . . .
C3 C 0.6375(9) 0.9092(8) -0.13207(16) 0.0492(16) Uani 1 1 d . . .
H3A H 0.6453 0.9099 -0.1592 0.059 Uiso 1 1 calc R . .
C4 C 0.6671(8) 0.7731(8) -0.11206(18) 0.0458(14) Uani 1 1 d . . .
H4C H 0.6985 0.6794 -0.1252 0.055 Uiso 1 1 calc R . .
C5 C 0.6517(7) 0.7710(7) -0.07299(17) 0.0376(12) Uani 1 1 d . . .
H5A H 0.6742 0.6751 -0.0596 0.045 Uiso 1 1 calc R . .
C6 C 0.8861(6) 0.7421(6) 0.02661(16) 0.0322(10) Uani 1 1 d . . .
H6C H 0.8514 0.6742 0.0065 0.039 Uiso 1 1 calc R . .
C7 C 1.0262(6) 0.7025(6) 0.04594(17) 0.0334(11) Uani 1 1 d . . .
C8 C 1.0706(6) 0.8010(8) 0.07572(19) 0.0421(14) Uani 1 1 d . . .
H8C H 1.1615 0.7761 0.0908 0.050 Uiso 1 1 calc R . .
C9 C 0.9826(7) 0.9355(8) 0.08348(17) 0.0397(13) Uani 1 1 d . . .
H9A H 1.0158 1.0064 0.1031 0.048 Uiso 1 1 calc R . .
C10 C 0.8475(6) 0.9671(6) 0.06305(16) 0.0332(11) Uani 1 1 d . . .
H10A H 0.7872 1.0596 0.0689 0.040 Uiso 1 1 calc R . .
C11 C 0.4964(6) 0.7635(6) 0.09627(14) 0.0311(10) Uani 1 1 d . . .
H11A H 0.5386 0.6739 0.0832 0.037 Uiso 1 1 calc R . .
C12 C 0.4608(7) 0.7503(7) 0.13479(17) 0.0378(12) Uani 1 1 d . . .
C13 C 0.4030(7) 0.8830(8) 0.15411(17) 0.0421(13) Uani 1 1 d . . .
H13A H 0.3771 0.8768 0.1805 0.051 Uiso 1 1 calc R . .
C14 C 0.3837(7) 1.0243(8) 0.13427(18) 0.0410(13) Uani 1 1 d . . .
H14A H 0.3478 1.1173 0.1471 0.049 Uiso 1 1 calc R . .
C15 C 0.4172(6) 1.0287(7) 0.09556(16) 0.0346(11) Uani 1 1 d . . .
H15A H 0.4006 1.1249 0.0818 0.041 Uiso 1 1 calc R . .
C16 C 0.1898(6) 1.0463(6) -0.00364(14) 0.0274(9) Uani 1 1 d . . .
H16A H 0.2233 1.1160 0.0162 0.033 Uiso 1 1 calc R . .
C17 C 0.0485(6) 1.0837(6) -0.02307(16) 0.0323(11) Uani 1 1 d . . .
C18 C 0.0066(6) 0.9836(8) -0.0535(2) 0.0405(14) Uani 1 1 d . . .
H18A H -0.0834 1.0069 -0.0689 0.049 Uiso 1 1 calc R . .
C19 C 0.0968(7) 0.8521(8) -0.06056(17) 0.0402(13) Uani 1 1 d . . .
H19A H 0.0655 0.7806 -0.0802 0.048 Uiso 1 1 calc R . .
C20 C 0.2315(6) 0.8212(6) -0.03989(16) 0.0319(11) Uani 1 1 d . . .
H20A H 0.2926 0.7291 -0.0456 0.038 Uiso 1 1 calc R . .
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'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 F1 179.6(2) . . ?
O1 Cd1 N1 90.76(16) . . ?
F1 Cd1 N1 88.87(16) . . ?
O1 Cd1 N7 88.11(13) . . ?
F1 Cd1 N7 91.85(13) . . ?
N1 Cd1 N7 83.76(15) . . ?
O1 Cd1 N3 92.90(13) . . ?
F1 Cd1 N3 87.15(13) . . ?
N1 Cd1 N3 96.32(15) . . ?
N7 Cd1 N3 178.98(15) . . ?
O1 Cd1 N5 88.35(16) . . ?
F1 Cd1 N5 92.02(16) . . ?
N1 Cd1 N5 179.10(16) . . ?
N7 Cd1 N5 96.36(15) . . ?
N3 Cd1 N5 83.57(15) . . ?
F5 Nb1 F2 90.9(2) . . ?
F5 Nb1 O1 89.84(16) . . ?
F2 Nb1 O1 90.73(18) . . ?
F5 Nb1 F3 178.1(2) . . ?
F2 Nb1 F3 90.7(2) . . ?
O1 Nb1 F3 91.18(15) . . ?
F5 Nb1 F4 89.2(2) . . ?
F2 Nb1 F4 178.74(18) . . ?
O1 Nb1 F4 90.53(17) . . ?
F3 Nb1 F4 89.16(19) . . ?
F5 Nb1 F1 90.43(16) . 1_565 ?
F2 Nb1 F1 89.70(18) . 1_565 ?
O1 Nb1 F1 179.5(2) . 1_565 ?
F3 Nb1 F1 88.53(16) . 1_565 ?
F4 Nb1 F1 89.04(17) . 1_565 ?
Nb1 F1 Cd1 173.2(2) 1_545 . ?
Nb1 O1 Cd1 173.8(2) . . ?
C1 N1 C5 117.2(5) . . ?
C1 N1 Cd1 117.4(4) . . ?
C5 N1 Cd1 124.9(4) . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C6 N3 C10 118.4(4) . . ?
C6 N3 Cd1 121.3(3) . . ?
C10 N3 Cd1 118.7(3) . . ?
C7 N4 H4A 120.0 . . ?
C7 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C15 N5 C11 119.1(5) . . ?
C15 N5 Cd1 124.3(4) . . ?
C11 N5 Cd1 116.6(3) . . ?
C12 N6 H6A 120.0 . . ?
C12 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C16 N7 C20 117.5(4) . . ?
C16 N7 Cd1 122.0(3) . . ?
C20 N7 Cd1 118.7(3) . . ?
C17 N8 H8A 120.0 . . ?
C17 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
N2 C2 C3 123.8(7) . . ?
N2 C2 C1 118.7(6) . . ?
C3 C2 C1 117.4(6) . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4C 119.9 . . ?
C5 C4 H4C 119.9 . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
N3 C6 C7 123.5(5) . . ?
N3 C6 H6C 118.2 . . ?
C7 C6 H6C 118.2 . . ?
C8 C7 N4 123.7(5) . . ?
C8 C7 C6 116.7(5) . . ?
N4 C7 C6 119.5(6) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8C 120.2 . . ?
C7 C8 H8C 120.2 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
N3 C10 C9 121.4(5) . . ?
N3 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
N5 C11 C12 121.8(5) . . ?
N5 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
N6 C12 C11 119.7(6) . . ?
N6 C12 C13 121.2(6) . . ?
C11 C12 C13 118.9(5) . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
N5 C15 C14 121.8(5) . . ?
N5 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
N7 C16 C17 124.4(5) . . ?
N7 C16 H16A 117.8 . . ?
C17 C16 H16A 117.8 . . ?
N8 C17 C18 122.8(5) . . ?
N8 C17 C16 120.6(5) . . ?
C18 C17 C16 116.5(5) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 121.2(6) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
N7 C20 C19 121.2(5) . . ?
N7 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
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
Cd1 O1 2.278(3) . ?
Cd1 F1 2.288(3) . ?
Cd1 N1 2.326(4) . ?
Cd1 N7 2.329(4) . ?
Cd1 N3 2.335(4) . ?
Cd1 N5 2.336(4) . ?
Nb1 F5 1.905(4) . ?
Nb1 F2 1.912(4) . ?
Nb1 O1 1.914(3) . ?
Nb1 F3 1.914(3) . ?
Nb1 F4 1.930(4) . ?
Nb1 F1 1.937(3) 1_565 ?
F1 Nb1 1.937(3) 1_545 ?
N1 C1 1.332(7) . ?
N1 C5 1.347(7) . ?
N2 C2 1.354(9) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 C6 1.338(6) . ?
N3 C10 1.342(7) . ?
N4 C7 1.385(8) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C15 1.347(7) . ?
N5 C11 1.351(7) . ?
N6 C12 1.352(8) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N7 C16 1.327(6) . ?
N7 C20 1.367(7) . ?
N8 C17 1.376(7) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
C1 C2 1.426(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.364(9) . ?
C3 C4 1.363(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.371(8) . ?
C4 H4C 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.397(7) . ?
C6 H6C 0.9500 . ?
C7 C8 1.381(9) . ?
C8 C9 1.378(9) . ?
C8 H8C 0.9500 . ?
C9 C10 1.367(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(9) . ?
C13 C14 1.384(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(8) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.403(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.400(9) . ?
C18 C19 1.362(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.368(8) . ?
C19 H19A 0.9500 . ?
C20 H20A 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
O1 Cd1 F1 Nb1 120(25) . . . 1_545 ?
N1 Cd1 F1 Nb1 119(2) . . . 1_545 ?
N7 Cd1 F1 Nb1 -157(2) . . . 1_545 ?
N3 Cd1 F1 Nb1 22.9(19) . . . 1_545 ?
N5 Cd1 F1 Nb1 -61(2) . . . 1_545 ?
F5 Nb1 O1 Cd1 -173(2) . . . . ?
F2 Nb1 O1 Cd1 96(2) . . . . ?
F3 Nb1 O1 Cd1 5(2) . . . . ?
F4 Nb1 O1 Cd1 -84(2) . . . . ?
F1 Nb1 O1 Cd1 -51(18) 1_565 . . . ?
F1 Cd1 O1 Nb1 66(24) . . . . ?
N1 Cd1 O1 Nb1 67(2) . . . . ?
N7 Cd1 O1 Nb1 -17(2) . . . . ?
N3 Cd1 O1 Nb1 163(2) . . . . ?
N5 Cd1 O1 Nb1 -113(2) . . . . ?
O1 Cd1 N1 C1 -22.1(4) . . . . ?
F1 Cd1 N1 C1 157.9(4) . . . . ?
N7 Cd1 N1 C1 65.9(4) . . . . ?
N3 Cd1 N1 C1 -115.1(4) . . . . ?
N5 Cd1 N1 C1 -32(11) . . . . ?
O1 Cd1 N1 C5 166.7(4) . . . . ?
F1 Cd1 N1 C5 -13.3(4) . . . . ?
N7 Cd1 N1 C5 -105.3(4) . . . . ?
N3 Cd1 N1 C5 73.7(4) . . . . ?
N5 Cd1 N1 C5 157(11) . . . . ?
O1 Cd1 N3 C6 -153.4(4) . . . . ?
F1 Cd1 N3 C6 26.2(4) . . . . ?
N1 Cd1 N3 C6 -62.3(4) . . . . ?
N7 Cd1 N3 C6 32(9) . . . . ?
N5 Cd1 N3 C6 118.6(4) . . . . ?
O1 Cd1 N3 C10 40.7(4) . . . . ?
F1 Cd1 N3 C10 -139.6(4) . . . . ?
N1 Cd1 N3 C10 131.8(4) . . . . ?
N7 Cd1 N3 C10 -133(8) . . . . ?
N5 Cd1 N3 C10 -47.3(4) . . . . ?
O1 Cd1 N5 C15 18.2(4) . . . . ?
F1 Cd1 N5 C15 -161.8(4) . . . . ?
N1 Cd1 N5 C15 28(11) . . . . ?
N7 Cd1 N5 C15 -69.7(4) . . . . ?
N3 Cd1 N5 C15 111.3(4) . . . . ?
O1 Cd1 N5 C11 -160.3(4) . . . . ?
F1 Cd1 N5 C11 19.7(4) . . . . ?
N1 Cd1 N5 C11 -150(11) . . . . ?
N7 Cd1 N5 C11 111.8(4) . . . . ?
N3 Cd1 N5 C11 -67.2(4) . . . . ?
O1 Cd1 N7 C16 -25.9(4) . . . . ?
F1 Cd1 N7 C16 154.5(4) . . . . ?
N1 Cd1 N7 C16 -116.9(4) . . . . ?
N3 Cd1 N7 C16 148(8) . . . . ?
N5 Cd1 N7 C16 62.2(4) . . . . ?
O1 Cd1 N7 C20 138.8(4) . . . . ?
F1 Cd1 N7 C20 -40.9(4) . . . . ?
N1 Cd1 N7 C20 47.8(4) . . . . ?
N3 Cd1 N7 C20 -47(9) . . . . ?
N5 Cd1 N7 C20 -133.1(4) . . . . ?
C5 N1 C1 C2 -1.0(8) . . . . ?
Cd1 N1 C1 C2 -172.9(4) . . . . ?
N1 C1 C2 N2 -174.6(6) . . . . ?
N1 C1 C2 C3 3.4(9) . . . . ?
N2 C2 C3 C4 174.3(7) . . . . ?
C1 C2 C3 C4 -3.7(10) . . . . ?
C2 C3 C4 C5 1.7(10) . . . . ?
C1 N1 C5 C4 -1.1(8) . . . . ?
Cd1 N1 C5 C4 170.1(5) . . . . ?
C3 C4 C5 N1 0.8(10) . . . . ?
C10 N3 C6 C7 0.4(8) . . . . ?
Cd1 N3 C6 C7 -165.5(4) . . . . ?
N3 C6 C7 C8 1.9(8) . . . . ?
N3 C6 C7 N4 179.7(5) . . . . ?
N4 C7 C8 C9 178.7(6) . . . . ?
C6 C7 C8 C9 -3.6(8) . . . . ?
C7 C8 C9 C10 3.2(9) . . . . ?
C6 N3 C10 C9 -1.0(8) . . . . ?
Cd1 N3 C10 C9 165.3(4) . . . . ?
C8 C9 C10 N3 -0.8(9) . . . . ?
C15 N5 C11 C12 1.9(8) . . . . ?
Cd1 N5 C11 C12 -179.6(4) . . . . ?
N5 C11 C12 N6 173.3(6) . . . . ?
N5 C11 C12 C13 -1.7(9) . . . . ?
N6 C12 C13 C14 -175.3(6) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C12 C13 C14 C15 2.1(9) . . . . ?
C11 N5 C15 C14 0.0(8) . . . . ?
Cd1 N5 C15 C14 -178.4(4) . . . . ?
C13 C14 C15 N5 -2.0(9) . . . . ?
C20 N7 C16 C17 0.4(7) . . . . ?
Cd1 N7 C16 C17 165.3(4) . . . . ?
N7 C16 C17 N8 -178.6(5) . . . . ?
N7 C16 C17 C18 -3.2(8) . . . . ?
N8 C17 C18 C19 179.9(5) . . . . ?
C16 C17 C18 C19 4.6(8) . . . . ?
C17 C18 C19 C20 -3.5(9) . . . . ?
C16 N7 C20 C19 1.0(8) . . . . ?
Cd1 N7 C20 C19 -164.4(4) . . . . ?
C18 C19 C20 N7 0.6(9) . . . . ?
