#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/40/2234021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2234021
loop_
_publ_author_name
'Li, Hong-Feng'
'Yan, Peng-Fei'
_publ_section_title
;
 (Acetylacetonato-κ²O,O')(phthalocyaninato-κ⁴N)(phenanthroline-κ²N,N')erbium(III)
;
_journal_coeditor_code           VM2147
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m251
_journal_paper_doi               10.1107/S1600536812003972
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Er (C32 H16 N8) (C5 H7 O2) (C12 H8 N2)]'
_chemical_formula_moiety         'C49 H31 Er N10 O2'
_chemical_formula_sum            'C49 H31 Er N10 O2'
_chemical_formula_weight         959.10
_chemical_name_systematic
;
(Acetylacetonato-κ²O,O')(phthalocyaninato-
κ⁴N)(phenanthroline-κ²N,N')erbium(III)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.913(2)
_cell_length_b                   16.887(3)
_cell_length_c                   12.622(3)
_cell_measurement_reflns_used    15893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.88
_cell_measurement_theta_min      6.17
_cell_volume                     2023.6(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19901
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.008
_refine_diff_density_min         -2.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0219P)²+5.3744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                3876
_reflns_number_total             4769
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            vm2147.cif
_cod_data_source_block           I
_cod_original_cell_volume        2023.7(7)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2234021
_cod_database_fobs_code          2234021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Er Er1 0.56660(3) 0.7500 0.21203(3) 0.03343(10) Uani d S 1 2
O O1 0.5186(3) 0.83217(18) 0.0633(3) 0.0439(8) Uani d . 1 1
N N1 0.6747(6) 0.7500 0.4083(5) 0.0414(13) Uani d S 1 2
N N2 0.7009(4) 0.8908(2) 0.4457(3) 0.0474(10) Uani d . 1 1
N N3 0.4958(4) 0.8662(2) 0.2898(3) 0.0380(8) Uani d . 1 1
N N4 0.2664(4) 0.8910(2) 0.1574(3) 0.0406(9) Uani d . 1 1
N N5 0.3167(5) 0.7500 0.1645(5) 0.0375(12) Uani d S 1 2
N N6 0.7888(4) 0.8299(2) 0.2344(3) 0.0425(9) Uani d . 1 1
C C1 1.0327(7) 0.7909(4) 0.7333(6) 0.097(3) Uani d . 1 1
H H1A 1.0939 0.8181 0.7918 0.117 Uiso calc R 1 1
C C2 0.9429(6) 0.8332(4) 0.6473(6) 0.082(2) Uani d . 1 1
H H2A 0.9435 0.8883 0.6472 0.098 Uiso calc R 1 1
C C3 0.8524(5) 0.7913(3) 0.5617(4) 0.0537(14) Uani d . 1 1
C C4 0.7385(5) 0.8153(3) 0.4657(4) 0.0432(11) Uani d . 1 1
C C5 0.5860(5) 0.9128(3) 0.3669(4) 0.0421(11) Uani d . 1 1
C C6 0.5352(5) 0.9944(3) 0.3562(4) 0.0479(12) Uani d . 1 1
C C7 0.5881(7) 1.0633(3) 0.4118(5) 0.0688(18) Uani d . 1 1
H H7A 0.6729 1.0636 0.4678 0.083 Uiso calc R 1 1
C C8 0.5102(8) 1.1316(3) 0.3812(6) 0.086(2) Uani d . 1 1
H H8A 0.5440 1.1788 0.4169 0.103 Uiso calc R 1 1
C C9 0.3831(8) 1.1317(3) 0.2985(6) 0.0763(19) Uani d . 1 1
H H9A 0.3333 1.1788 0.2800 0.092 Uiso calc R 1 1
C C10 0.3293(6) 1.0629(3) 0.2435(5) 0.0584(14) Uani d . 1 1
H H10A 0.2431 1.0626 0.1890 0.070 Uiso calc R 1 1
C C11 0.4085(5) 0.9943(3) 0.2722(4) 0.0430(11) Uani d . 1 1
C C12 0.3848(5) 0.9130(2) 0.2331(4) 0.0405(11) Uani d . 1 1
C C13 0.2344(4) 0.8157(3) 0.1314(4) 0.0384(10) Uani d . 1 1
C C14 0.0918(4) 0.7912(3) 0.0671(4) 0.0445(11) Uani d . 1 1
C C15 -0.0314(5) 0.8337(3) 0.0220(4) 0.0534(13) Uani d . 1 1
H H15A -0.0315 0.8888 0.0213 0.064 Uiso calc R 1 1
C C16 -0.1538(5) 0.7911(3) -0.0217(5) 0.0614(15) Uani d . 1 1
H H16A -0.2380 0.8181 -0.0517 0.074 Uiso calc R 1 1
C C17 0.9133(4) 0.7927(3) 0.2813(4) 0.0402(10) Uani d . 1 1
C C18 1.0409(5) 0.8338(3) 0.3219(4) 0.0461(12) Uani d . 1 1
C C19 1.0361(6) 0.9163(3) 0.3109(5) 0.0586(15) Uani d . 1 1
H H19A 1.1178 0.9460 0.3380 0.070 Uiso calc R 1 1
C C20 0.9121(5) 0.9531(3) 0.2606(5) 0.0600(15) Uani d . 1 1
H H20A 0.9089 1.0077 0.2508 0.072 Uiso calc R 1 1
C C21 0.7899(5) 0.9078(3) 0.2238(5) 0.0500(13) Uani d . 1 1
H H21A 0.7054 0.9336 0.1904 0.060 Uiso calc R 1 1
C C22 1.1681(5) 0.7899(3) 0.3668(4) 0.0546(14) Uani d . 1 1
H H22A 1.2522 0.8169 0.3966 0.066 Uiso calc R 1 1
C C23 0.3996(6) 0.8988(3) -0.1003(5) 0.0666(16) Uani d . 1 1
H H23A 0.3257 0.9225 -0.0758 0.100 Uiso calc R 1 1
H H23B 0.3651 0.8871 -0.1778 0.100 Uiso calc R 1 1
H H23C 0.4774 0.9349 -0.0877 0.100 Uiso calc R 1 1
C C24 0.4475(5) 0.8234(3) -0.0367(4) 0.0461(12) Uani d . 1 1
C C25 0.4112(8) 0.7500 -0.0880(6) 0.0535(19) Uani d S 1 2
H H25A 0.3588 0.7500 -0.1621 0.064 Uiso calc SR 1 2
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'
Er Er -0.2586 4.9576 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Er1 O1 4_575 . 75.28(16)
O1 Er1 N5 4_575 . 80.57(14)
O1 Er1 N5 . . 80.57(14)
O1 Er1 N3 4_575 4_575 79.71(13)
O1 Er1 N3 . 4_575 145.58(12)
N5 Er1 N3 . 4_575 72.25(11)
O1 Er1 N3 4_575 . 145.58(12)
O1 Er1 N3 . . 79.71(12)
N5 Er1 N3 . . 72.25(11)
N3 Er1 N3 4_575 . 110.52(18)
O1 Er1 N1 4_575 . 141.10(9)
O1 Er1 N1 . . 141.10(9)
N5 Er1 N1 . . 112.6(2)
N3 Er1 N1 4_575 . 70.88(11)
N3 Er1 N1 . . 70.88(11)
O1 Er1 N6 4_575 . 112.75(13)
O1 Er1 N6 . . 74.62(12)
N5 Er1 N6 . . 147.12(8)
N3 Er1 N6 4_575 . 137.93(12)
N3 Er1 N6 . . 82.25(12)
N1 Er1 N6 . . 76.65(15)
O1 Er1 N6 4_575 4_575 74.62(12)
O1 Er1 N6 . 4_575 112.75(13)
N5 Er1 N6 . 4_575 147.12(8)
N3 Er1 N6 4_575 4_575 82.25(12)
N3 Er1 N6 . 4_575 137.93(12)
N1 Er1 N6 . 4_575 76.65(15)
N6 Er1 N6 . 4_575 64.52(16)
C24 O1 Er1 . . 132.6(3)
C4 N1 C4 . 4_575 107.2(5)
C4 N1 Er1 . . 123.2(3)
C4 N1 Er1 4_575 . 123.2(3)
C5 N2 C4 . . 122.7(4)
C5 N3 C12 . . 107.5(4)
C5 N3 Er1 . . 123.8(3)
C12 N3 Er1 . . 123.0(3)
C13 N4 C12 . . 122.8(4)
C13 N5 C13 4_575 . 108.2(5)
C13 N5 Er1 4_575 . 124.3(2)
C13 N5 Er1 . . 124.3(2)
C21 N6 C17 . . 118.1(4)
C21 N6 Er1 . . 123.5(3)
C17 N6 Er1 . . 117.0(3)
C1 C1 C2 4_575 . 121.0(4)
C1 C1 H1A 4_575 . 119.5
C2 C1 H1A . . 119.5
C3 C2 C1 . . 118.3(6)
C3 C2 H2A . . 120.9
C1 C2 H2A . . 120.9
C2 C3 C3 . 4_575 120.8(3)
C2 C3 C4 . . 132.9(5)
C3 C3 C4 4_575 . 106.2(3)
N2 C4 N1 . . 127.5(4)
N2 C4 C3 . . 122.2(4)
N1 C4 C3 . . 110.2(4)
N2 C5 N3 . . 128.0(4)
N2 C5 C6 . . 122.0(4)
N3 C5 C6 . . 109.9(4)
C7 C6 C11 . . 121.1(5)
C7 C6 C5 . . 132.6(5)
C11 C6 C5 . . 106.3(4)
C8 C7 C6 . . 117.5(5)
C8 C7 H7A . . 121.3
C6 C7 H7A . . 121.3
C7 C8 C9 . . 121.7(5)
C7 C8 H8A . . 119.1
C9 C8 H8A . . 119.1
C10 C9 C8 . . 121.0(5)
C10 C9 H9A . . 119.5
C8 C9 H9A . . 119.5
C9 C10 C11 . . 117.6(5)
C9 C10 H10A . . 121.2
C11 C10 H10A . . 121.2
C10 C11 C6 . . 121.1(5)
C10 C11 C12 . . 132.5(5)
C6 C11 C12 . . 106.4(4)
N4 C12 N3 . . 128.2(4)
N4 C12 C11 . . 121.9(4)
N3 C12 C11 . . 109.8(4)
N4 C13 N5 . . 128.4(4)
N4 C13 C14 . . 121.8(4)
N5 C13 C14 . . 109.6(4)
C15 C14 C14 . 4_575 121.1(3)
C15 C14 C13 . . 132.3(5)
C14 C14 C13 4_575 . 106.3(3)
C16 C15 C14 . . 117.6(5)
C16 C15 H15A . . 121.2
C14 C15 H15A . . 121.2
C15 C16 C16 . 4_575 121.4(3)
C15 C16 H16A . . 119.3
C16 C16 H16A 4_575 . 119.3
N6 C17 C18 . . 122.7(4)
N6 C17 C17 . 4_575 117.5(2)
C18 C17 C17 . 4_575 119.6(3)
C19 C18 C17 . . 117.0(4)
C19 C18 C22 . . 123.8(4)
C17 C18 C22 . . 119.1(5)
C20 C19 C18 . . 120.1(5)
C20 C19 H19A . . 119.9
C18 C19 H19A . . 119.9
C19 C20 C21 . . 119.1(5)
C19 C20 H20A . . 120.4
C21 C20 H20A . . 120.4
N6 C21 C20 . . 122.9(5)
N6 C21 H21A . . 118.6
C20 C21 H21A . . 118.6
C22 C22 C18 4_575 . 121.2(3)
C22 C22 H22A 4_575 . 119.4
C18 C22 H22A . . 119.4
C24 C23 H23A . . 109.5
C24 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C24 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
O1 C24 C25 . . 124.2(5)
O1 C24 C23 . . 115.6(5)
C25 C24 C23 . . 120.2(5)
C24 C25 C24 . 4_575 125.1(7)
C24 C25 H25A . . 117.5
C24 C25 H25A 4_575 . 117.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Er1 O1 4_575 2.272(3)
Er1 O1 . 2.272(3)
Er1 N5 . 2.376(5)
Er1 N3 4_575 2.388(4)
Er1 N3 . 2.388(4)
Er1 N1 . 2.400(6)
Er1 N6 . 2.529(4)
Er1 N6 4_575 2.529(4)
O1 C24 . 1.264(6)
N1 C4 . 1.371(5)
N1 C4 4_575 1.371(5)
N2 C5 . 1.331(6)
N2 C4 . 1.332(6)
N3 C5 . 1.366(6)
N3 C12 . 1.377(5)
N4 C13 . 1.330(6)
N4 C12 . 1.335(6)
N5 C13 4_575 1.369(5)
N5 C13 . 1.369(5)
N6 C21 . 1.323(6)
N6 C17 . 1.359(5)
C1 C1 4_575 1.383(13)
C1 C2 . 1.387(8)
C1 H1A . 0.9300
C2 C3 . 1.384(7)
C2 H2A . 0.9300
C3 C3 4_575 1.394(10)
C3 C4 . 1.456(6)
C5 C6 . 1.461(6)
C6 C7 . 1.381(7)
C6 C11 . 1.391(7)
C7 C8 . 1.380(8)
C7 H7A . 0.9300
C8 C9 . 1.386(9)
C8 H8A . 0.9300
C9 C10 . 1.379(8)
C9 H9A . 0.9300
C10 C11 . 1.388(6)
C10 H10A . 0.9300
C11 C12 . 1.454(6)
C13 C14 . 1.472(6)
C14 C15 . 1.389(6)
C14 C14 4_575 1.393(10)
C15 C16 . 1.382(7)
C15 H15A . 0.9300
C16 C16 4_575 1.388(12)
C16 H16A . 0.9300
C17 C18 . 1.404(6)
C17 C17 4_575 1.443(9)
C18 C19 . 1.400(7)
C18 C22 . 1.432(7)
C19 C20 . 1.361(7)
C19 H19A . 0.9300
C20 C21 . 1.394(7)
C20 H20A . 0.9300
C21 H21A . 0.9300
C22 C22 4_575 1.346(11)
C22 H22A . 0.9300
C23 C24 . 1.508(7)
C23 H23A . 0.9600
C23 H23B . 0.9600
C23 H23C . 0.9600
C24 C25 . 1.397(6)
C25 C24 4_575 1.397(6)
C25 H25A . 0.9300
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Er1 O1 C24 4_575 . 24.4(5)
N5 Er1 O1 C24 . . -58.2(4)
N3 Er1 O1 C24 4_575 . -20.3(5)
N3 Er1 O1 C24 . . -131.7(4)
N1 Er1 O1 C24 . . -172.7(4)
N6 Er1 O1 C24 . . 143.6(4)
N6 Er1 O1 C24 4_575 . 90.4(4)
O1 Er1 N1 C4 4_575 . 150.6(3)
O1 Er1 N1 C4 . . -2.5(6)
N5 Er1 N1 C4 . . -106.0(4)
N3 Er1 N1 C4 4_575 . -166.4(5)
N3 Er1 N1 C4 . . -45.6(4)
N6 Er1 N1 C4 . . 40.8(4)
N6 Er1 N1 C4 4_575 . 107.3(5)
O1 Er1 N1 C4 4_575 4_575 2.5(6)
O1 Er1 N1 C4 . 4_575 -150.6(3)
N5 Er1 N1 C4 . 4_575 106.0(4)
N3 Er1 N1 C4 4_575 4_575 45.6(4)
N3 Er1 N1 C4 . 4_575 166.4(5)
N6 Er1 N1 C4 . 4_575 -107.3(5)
N6 Er1 N1 C4 4_575 4_575 -40.8(4)
O1 Er1 N3 C5 4_575 . -153.5(3)
O1 Er1 N3 C5 . . -109.7(4)
N5 Er1 N3 C5 . . 167.0(4)
N3 Er1 N3 C5 4_575 . 104.5(4)
N1 Er1 N3 C5 . . 44.5(4)
N6 Er1 N3 C5 . . -34.0(4)
N6 Er1 N3 C5 4_575 . 3.0(5)
O1 Er1 N3 C12 4_575 . -3.4(5)
O1 Er1 N3 C12 . . 40.4(3)
N5 Er1 N3 C12 . . -42.9(3)
N3 Er1 N3 C12 4_575 . -105.4(3)
N1 Er1 N3 C12 . . -165.4(4)
N6 Er1 N3 C12 . . 116.1(4)
N6 Er1 N3 C12 4_575 . 153.0(3)
O1 Er1 N5 C13 4_575 4_575 40.5(4)
O1 Er1 N5 C13 . 4_575 117.0(5)
N3 Er1 N5 C13 4_575 4_575 -41.6(4)
N3 Er1 N5 C13 . 4_575 -160.9(5)
N1 Er1 N5 C13 . 4_575 -101.2(4)
N6 Er1 N5 C13 . 4_575 158.2(3)
N6 Er1 N5 C13 4_575 4_575 -0.7(7)
O1 Er1 N5 C13 4_575 . -117.0(5)
O1 Er1 N5 C13 . . -40.5(4)
N3 Er1 N5 C13 4_575 . 160.9(5)
N3 Er1 N5 C13 . . 41.6(4)
N1 Er1 N5 C13 . . 101.2(4)
N6 Er1 N5 C13 . . 0.7(7)
N6 Er1 N5 C13 4_575 . -158.2(3)
O1 Er1 N6 C21 4_575 . 114.3(4)
O1 Er1 N6 C21 . . 48.0(4)
N5 Er1 N6 C21 . . 5.6(6)
N3 Er1 N6 C21 4_575 . -145.6(4)
N3 Er1 N6 C21 . . -33.4(4)
N1 Er1 N6 C21 . . -105.5(4)
N6 Er1 N6 C21 4_575 . 173.1(4)
O1 Er1 N6 C17 4_575 . -79.5(4)
O1 Er1 N6 C17 . . -145.8(4)
N5 Er1 N6 C17 . . 171.8(4)
N3 Er1 N6 C17 4_575 . 20.6(4)
N3 Er1 N6 C17 . . 132.8(4)
N1 Er1 N6 C17 . . 60.7(3)
N6 Er1 N6 C17 4_575 . -20.7(4)
C1 C1 C2 C3 4_575 . 0.4(9)
C1 C2 C3 C3 . 4_575 -0.4(9)
C1 C2 C3 C4 . . 173.9(7)
C5 N2 C4 N1 . . 4.0(9)
C5 N2 C4 C3 . . -171.0(5)
C4 N1 C4 N2 4_575 . -172.9(3)
Er1 N1 C4 N2 . . 34.7(8)
C4 N1 C4 C3 4_575 . 2.5(8)
Er1 N1 C4 C3 . . -149.8(4)
C2 C3 C4 N2 . . -0.7(11)
C3 C3 C4 N2 4_575 . 174.2(4)
C2 C3 C4 N1 . . -176.5(7)
C3 C3 C4 N1 4_575 . -1.6(5)
C4 N2 C5 N3 . . -5.7(9)
C4 N2 C5 C6 . . 171.1(5)
C12 N3 C5 N2 . . 174.0(5)
Er1 N3 C5 N2 . . -32.0(7)
C12 N3 C5 C6 . . -3.1(6)
Er1 N3 C5 C6 . . 150.8(3)
N2 C5 C6 C7 . . 4.0(10)
N3 C5 C6 C7 . . -178.7(6)
N2 C5 C6 C11 . . -175.2(5)
N3 C5 C6 C11 . . 2.1(6)
C11 C6 C7 C8 . . 0.2(10)
C5 C6 C7 C8 . . -178.8(7)
C6 C7 C8 C9 . . 0.6(11)
C7 C8 C9 C10 . . 0.0(12)
C8 C9 C10 C11 . . -1.3(10)
C9 C10 C11 C6 . . 2.1(9)
C9 C10 C11 C12 . . 179.5(6)
C7 C6 C11 C10 . . -1.6(9)
C5 C6 C11 C10 . . 177.7(5)
C7 C6 C11 C12 . . -179.6(6)
C5 C6 C11 C12 . . -0.3(6)
C13 N4 C12 N3 . . 5.4(8)
C13 N4 C12 C11 . . -170.7(5)
C5 N3 C12 N4 . . -173.5(5)
Er1 N3 C12 N4 . . 32.2(7)
C5 N3 C12 C11 . . 2.9(5)
Er1 N3 C12 C11 . . -151.3(3)
C10 C11 C12 N4 . . -2.5(9)
C6 C11 C12 N4 . . 175.1(5)
C10 C11 C12 N3 . . -179.3(5)
C6 C11 C12 N3 . . -1.6(6)
C12 N4 C13 N5 . . -7.9(8)
C12 N4 C13 C14 . . 166.2(5)
C13 N5 C13 N4 4_575 . 171.1(3)
Er1 N5 C13 N4 . . -28.3(8)
C13 N5 C13 C14 4_575 . -3.5(7)
Er1 N5 C13 C14 . . 157.1(4)
N4 C13 C14 C15 . . -0.1(9)
N5 C13 C14 C15 . . 175.0(6)
N4 C13 C14 C14 . 4_575 -172.9(4)
N5 C13 C14 C14 . 4_575 2.2(4)
C14 C14 C15 C16 4_575 . 0.6(6)
C13 C14 C15 C16 . . -171.4(5)
C14 C15 C16 C16 . 4_575 -0.6(6)
C21 N6 C17 C18 . . 2.2(8)
Er1 N6 C17 C18 . . -164.8(4)
C21 N6 C17 C17 . 4_575 -173.3(4)
Er1 N6 C17 C17 . 4_575 19.7(4)
N6 C17 C18 C19 . . -0.9(8)
C17 C17 C18 C19 4_575 . 174.5(4)
N6 C17 C18 C22 . . -178.0(5)
C17 C17 C18 C22 4_575 . -2.6(6)
C17 C18 C19 C20 . . -1.4(9)
C22 C18 C19 C20 . . 175.6(6)
C18 C19 C20 C21 . . 2.2(9)
C17 N6 C21 C20 . . -1.3(8)
Er1 N6 C21 C20 . . 164.8(4)
C19 C20 C21 N6 . . -0.9(9)
C19 C18 C22 C22 . 4_575 -174.3(4)
C17 C18 C22 C22 . 4_575 2.6(6)
Er1 O1 C24 C25 . . -19.4(8)
Er1 O1 C24 C23 . . 159.7(4)
O1 C24 C25 C24 . 4_575 0.2(12)
C23 C24 C25 C24 . 4_575 -178.8(5)
