#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210777.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_7210777
loop_
_publ_author_name
'Liang, Li-Li'
'Zhao, Yi'
'Zhang, Yun-Qian'
'Tao, Zhu'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
'Liu, Jing-Xin'
_publ_section_title
;
 Coordination nanotubes self-assembled from cucurbit[7]uril and lanthanide
 cations
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3943
_journal_paper_doi               10.1039/c3ce40147b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C21 H64 Cl5 Er N14 O28.5 Zn'
_chemical_formula_weight         1378.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.577(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.4821(16)
_cell_length_b                   18.9227(12)
_cell_length_c                   19.9297(13)
_cell_measurement_temperature    223(2)
_cell_volume                     9665.5(11)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45460
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.4993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.340
_refine_diff_density_min         -3.660
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9438
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1083P)²+15.2481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                7329
_reflns_number_total             9438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40147b.txt
_cod_data_source_block           p10
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H64 Cl5 Er N14 O28.50 Zn'
_cod_database_code               7210777
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl5 Cl 0.77631(10) 0.78035(14) 0.85643(15) 0.0924(8) Uani 1 1 d .
Cl1 Cl 0.67528(6) 0.65424(9) 0.70490(9) 0.0504(4) Uani 1 1 d .
Cl2 Cl 0.68392(9) 0.46417(11) 0.75225(15) 0.0899(7) Uani 1 1 d .
Cl3 Cl 0.55803(11) 0.55681(14) 0.7136(3) 0.189(2) Uani 1 1 d .
Cl4 Cl 0.6194(2) 0.5305(3) 0.5715(3) 0.206(2) Uani 1 1 d U
Zn1 Zn 0.63528(4) 0.55000(6) 0.69271(10) 0.1139(6) Uani 1 1 d .
O1W O 0.96173(17) 0.3657(2) 1.0978(2) 0.0436(11) Uani 1 1 d .
O2W O 1.01400(15) 0.3009(2) 1.0042(2) 0.0414(11) Uani 1 1 d .
O3W O 0.88689(17) 0.3944(2) 0.97860(18) 0.0388(10) Uani 1 1 d .
O4W O 0.84884(16) 0.2408(3) 0.9368(2) 0.0489(12) Uani 1 1 d .
O5W O 0.94419(18) 0.1737(2) 0.9615(2) 0.0479(12) Uani 1 1 d .
Er1 Er 0.927786(9) 0.286063(12) 1.005332(11) 0.02612(8) Uani 1 1 d .
C19 C 1.0016(2) 0.2298(3) 0.8371(3) 0.0258(12) Uani 1 1 d .
H19A H 1.0037 0.1795 0.8262 0.031 Uiso 1 1 calc R
H19B H 1.0049 0.2337 0.8870 0.031 Uiso 1 1 calc R
C21 C 1.01649(19) 0.8178(3) 0.8469(2) 0.0240(11) Uani 1 1 d .
N13 N 0.94742(16) 0.8489(2) 0.6820(2) 0.0259(10) Uani 1 1 d .
C1 C 0.9204(2) 0.2982(3) 0.8291(3) 0.0251(12) Uani 1 1 d .
C2 C 0.8762(2) 0.2836(3) 0.7116(3) 0.0252(12) Uani 1 1 d .
H2 H 0.8447 0.2541 0.6941 0.030 Uiso 1 1 calc R
C3 C 0.92684(19) 0.2392(3) 0.7270(2) 0.0237(11) Uani 1 1 d .
H3 H 0.9194 0.1881 0.7201 0.028 Uiso 1 1 calc R
C4 C 0.9286(2) 0.3196(3) 0.6390(3) 0.0297(12) Uani 1 1 d .
C5 C 0.8421(2) 0.3730(3) 0.6158(3) 0.0303(13) Uani 1 1 d .
H5A H 0.8104 0.3439 0.6066 0.036 Uiso 1 1 calc R
H5B H 0.8501 0.3824 0.5713 0.036 Uiso 1 1 calc R
C6 C 0.8325(2) 0.3541(3) 0.7903(3) 0.0288(12) Uani 1 1 d .
H6A H 0.8006 0.3284 0.7677 0.035 Uiso 1 1 calc R
H6B H 0.8350 0.3546 0.8402 0.035 Uiso 1 1 calc R
C7 C 0.83581(19) 0.5035(3) 0.6144(3) 0.0278(12) Uani 1 1 d .
C8 C 0.8002(2) 0.4446(3) 0.6966(3) 0.0274(12) Uani 1 1 d .
H8 H 0.7668 0.4187 0.6809 0.033 Uiso 1 1 calc R
C9 C 0.7916(2) 0.5252(3) 0.7005(3) 0.0278(12) Uani 1 1 d .
H9 H 0.7542 0.5371 0.6937 0.033 Uiso 1 1 calc R
C10 C 0.8395(2) 0.4824(3) 0.8089(3) 0.0330(13) Uani 1 1 d .
C11 C 0.7983(2) 0.6221(3) 0.6158(3) 0.0279(12) Uani 1 1 d .
H11A H 0.7611 0.6302 0.6116 0.034 Uiso 1 1 calc R
H11B H 0.8040 0.6226 0.5691 0.034 Uiso 1 1 calc R
C12 C 0.8166(2) 0.6077(3) 0.8043(3) 0.0316(13) Uani 1 1 d .
H12A H 0.8306 0.6022 0.8545 0.038 Uiso 1 1 calc R
H12B H 0.7794 0.6189 0.7958 0.038 Uiso 1 1 calc R
C13 C 0.85610(19) 0.7256(3) 0.6281(3) 0.0239(12) Uani 1 1 d .
C14 C 0.8181(2) 0.7069(2) 0.7198(3) 0.0233(11) Uani 1 1 d .
H14 H 0.7804 0.7138 0.7153 0.028 Uiso 1 1 calc R
C15 C 0.8482(2) 0.7772(3) 0.7304(3) 0.0245(12) Uani 1 1 d .
H15 H 0.8253 0.8175 0.7346 0.029 Uiso 1 1 calc R
C16 C 0.8820(2) 0.7027(3) 0.8244(3) 0.0305(13) Uani 1 1 d .
C17 C 0.89175(18) 0.8449(3) 0.6504(2) 0.0245(11) Uani 1 1 d .
H17A H 0.8748 0.8866 0.6643 0.029 Uiso 1 1 calc R
H17B H 0.8860 0.8464 0.5999 0.029 Uiso 1 1 calc R
C18 C 0.9212(2) 0.8206(3) 0.8315(3) 0.0292(12) Uani 1 1 d .
H18A H 0.9313 0.8078 0.8807 0.035 Uiso 1 1 calc R
H18B H 0.9009 0.8644 0.8272 0.035 Uiso 1 1 calc R
C20 C 0.97043(19) 0.8778(3) 0.7486(3) 0.0271(12) Uani 1 1 d .
H20 H 0.9575 0.9262 0.7533 0.032 Uiso 1 1 calc R
N1 N 0.87677(16) 0.3163(2) 0.7784(2) 0.0249(10) Uani 1 1 d .
N2 N 0.95127(16) 0.2561(2) 0.80055(19) 0.0238(10) Uani 1 1 d .
N3 N 0.88438(17) 0.3337(2) 0.6591(2) 0.0287(10) Uani 1 1 d .
N4 N 0.95486(17) 0.2663(2) 0.6792(2) 0.0276(10) Uani 1 1 d .
N5 N 0.83161(17) 0.4402(2) 0.6462(2) 0.0286(10) Uani 1 1 d .
N6 N 0.81255(17) 0.5540(2) 0.6466(2) 0.0284(10) Uani 1 1 d .
N7 N 0.82771(17) 0.4248(2) 0.7657(2) 0.0303(11) Uani 1 1 d .
N8 N 0.82210(18) 0.5420(2) 0.7712(2) 0.0281(10) Uani 1 1 d .
N9 N 0.82832(16) 0.6789(2) 0.6564(2) 0.0264(10) Uani 1 1 d .
N10 N 0.86747(17) 0.7827(2) 0.6688(2) 0.0269(11) Uani 1 1 d .
N11 N 0.84270(16) 0.6659(2) 0.7809(2) 0.0278(10) Uani 1 1 d .
N12 N 0.88851(16) 0.7658(2) 0.7941(2) 0.0275(10) Uani 1 1 d .
N14 N 0.96838(15) 0.8338(2) 0.8080(2) 0.0245(10) Uani 1 1 d .
O1 O 0.92957(15) 0.3160(2) 0.89024(17) 0.0313(9) Uani 1 1 d .
O2 O 0.94338(15) 0.3509(2) 0.59373(19) 0.0367(10) Uani 1 1 d .
O3 O 0.85469(17) 0.5127(2) 0.5658(2) 0.0427(10) Uani 1 1 d .
O4 O 0.86708(15) 0.71776(19) 0.57086(19) 0.0326(9) Uani 1 1 d .
O5 O 1.02604(14) 0.78415(18) 0.90145(18) 0.0290(9) Uani 1 1 d .
O6 O 0.90669(16) 0.6815(2) 0.88157(19) 0.0379(10) Uani 1 1 d .
O7 O 0.8624(2) 0.4821(2) 0.8694(2) 0.0541(13) Uani 1 1 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl3 Zn1 Cl2 112.64(14) . .
Cl3 Zn1 Cl1 111.65(11) . .
Cl2 Zn1 Cl1 113.20(9) . .
Cl3 Zn1 Cl4 105.5(2) . .
Cl2 Zn1 Cl4 111.13(16) . .
Cl1 Zn1 Cl4 101.93(17) . .
O2W Er1 O4 147.13(13) . 6_566
O2W Er1 O3W 107.27(16) . .
O4 Er1 O3W 78.84(14) 6_566 .
O2W Er1 O4W 140.87(15) . .
O4 Er1 O4W 70.98(14) 6_566 .
O3W Er1 O4W 83.86(16) . .
O2W Er1 O5 76.00(14) . 5_767
O4 Er1 O5 80.45(13) 6_566 5_767
O3W Er1 O5 143.01(13) . 5_767
O4W Er1 O5 117.44(15) . 5_767
O2W Er1 O1W 75.43(16) . .
O4 Er1 O1W 76.29(15) 6_566 .
O3W Er1 O1W 71.38(14) . .
O4W Er1 O1W 142.12(16) . .
O5 Er1 O1W 74.13(13) 5_767 .
O2W Er1 O1 72.59(13) . .
O4 Er1 O1 137.59(13) 6_566 .
O3W Er1 O1 71.87(13) . .
O4W Er1 O1 75.92(14) . .
O5 Er1 O1 139.67(13) 5_767 .
O1W Er1 O1 120.16(14) . .
O2W Er1 O5W 80.33(16) . .
O4 Er1 O5W 113.36(15) 6_566 .
O3W Er1 O5W 145.47(13) . .
O4W Er1 O5W 71.28(16) . .
O5 Er1 O5W 71.33(13) 5_767 .
O1W Er1 O5W 141.57(14) . .
O1 Er1 O5W 78.95(14) . .
N2 C19 N4 114.2(4) . 2_756
N2 C19 H19A 108.7 . .
N4 C19 H19A 108.7 2_756 .
N2 C19 H19B 108.7 . .
N4 C19 H19B 108.7 2_756 .
H19A C19 H19B 107.6 . .
O5 C21 N14 125.4(5) . .
O5 C21 N13 125.9(5) . 2_756
N14 C21 N13 108.7(4) . 2_756
C21 N13 C20 112.2(4) 2_756 .
C21 N13 C17 122.4(4) 2_756 .
C20 N13 C17 125.1(4) . .
O1 C1 N2 125.7(5) . .
O1 C1 N1 125.5(5) . .
N2 C1 N1 108.7(4) . .
N1 C2 N3 113.9(4) . .
N1 C2 C3 103.8(4) . .
N3 C2 C3 102.4(4) . .
N1 C2 H2 112.0 . .
N3 C2 H2 112.0 . .
C3 C2 H2 112.0 . .
N4 C3 N2 114.1(4) . .
N4 C3 C2 104.0(4) . .
N2 C3 C2 102.8(4) . .
N4 C3 H3 111.8 . .
N2 C3 H3 111.8 . .
C2 C3 H3 111.8 . .
O2 C4 N3 125.8(5) . .
O2 C4 N4 125.4(5) . .
N3 C4 N4 108.8(5) . .
N3 C5 N5 113.6(4) . .
N3 C5 H5A 108.8 . .
N5 C5 H5A 108.8 . .
N3 C5 H5B 108.8 . .
N5 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N7 C6 N1 114.6(5) . .
N7 C6 H6A 108.6 . .
N1 C6 H6A 108.6 . .
N7 C6 H6B 108.6 . .
N1 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
O3 C7 N5 126.4(5) . .
O3 C7 N6 126.5(5) . .
N5 C7 N6 107.0(4) . .
N7 C8 N5 113.9(4) . .
N7 C8 C9 104.7(4) . .
N5 C8 C9 102.0(4) . .
N7 C8 H8 111.9 . .
N5 C8 H8 111.9 . .
C9 C8 H8 111.9 . .
N6 C9 N8 114.3(4) . .
N6 C9 C8 104.3(4) . .
N8 C9 C8 102.1(4) . .
N6 C9 H9 111.8 . .
N8 C9 H9 111.8 . .
C8 C9 H9 111.8 . .
O7 C10 N8 124.7(5) . .
O7 C10 N7 126.8(5) . .
N8 C10 N7 108.5(4) . .
N6 C11 N9 112.1(4) . .
N6 C11 H11A 109.2 . .
N9 C11 H11A 109.2 . .
N6 C11 H11B 109.2 . .
N9 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
N8 C12 N11 113.8(5) . .
N8 C12 H12A 108.8 . .
N11 C12 H12A 108.8 . .
N8 C12 H12B 108.8 . .
N11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O4 C13 N10 125.3(5) . .
O4 C13 N9 125.0(5) . .
N10 C13 N9 109.6(5) . .
N11 C14 N9 113.0(4) . .
N11 C14 C15 103.9(4) . .
N9 C14 C15 103.4(4) . .
N11 C14 H14 112.0 . .
N9 C14 H14 112.0 . .
C15 C14 H14 112.0 . .
N10 C15 N12 114.4(4) . .
N10 C15 C14 103.1(4) . .
N12 C15 C14 103.4(4) . .
N10 C15 H15 111.8 . .
N12 C15 H15 111.8 . .
C14 C15 H15 111.8 . .
O6 C16 N11 124.3(5) . .
O6 C16 N12 126.7(5) . .
N11 C16 N12 109.0(4) . .
N10 C17 N13 113.8(4) . .
N10 C17 H17A 108.8 . .
N13 C17 H17A 108.8 . .
N10 C17 H17B 108.8 . .
N13 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
N12 C18 N14 114.2(4) . .
N12 C18 H18A 108.7 . .
N14 C18 H18A 108.7 . .
N12 C18 H18B 108.7 . .
N14 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
N13 C20 N14 116.3(4) . .
N13 C20 C20 103.0(5) . 2_756
N14 C20 C20 102.4(4) . 2_756
N13 C20 H20 111.5 . .
N14 C20 H20 111.5 . .
C20 C20 H20 111.5 2_756 .
C1 N1 C6 124.9(4) . .
C1 N1 C2 112.2(4) . .
C6 N1 C2 122.4(4) . .
C1 N2 C19 124.6(4) . .
C1 N2 C3 112.3(4) . .
C19 N2 C3 123.1(4) . .
C4 N3 C5 121.7(4) . .
C4 N3 C2 112.2(4) . .
C5 N3 C2 121.9(4) . .
C4 N4 C3 112.3(4) . .
C4 N4 C19 122.5(4) . 2_756
C3 N4 C19 123.3(4) . 2_756
C7 N5 C8 113.2(4) . .
C7 N5 C5 121.4(4) . .
C8 N5 C5 122.3(4) . .
C7 N6 C11 121.5(4) . .
C7 N6 C9 112.7(4) . .
C11 N6 C9 123.5(4) . .
C10 N7 C6 123.0(4) . .
C10 N7 C8 112.0(4) . .
C6 N7 C8 123.8(4) . .
C10 N8 C12 121.4(4) . .
C10 N8 C9 112.1(4) . .
C12 N8 C9 122.2(4) . .
C13 N9 C11 121.7(4) . .
C13 N9 C14 111.2(4) . .
C11 N9 C14 123.8(4) . .
C13 N10 C17 123.8(5) . .
C13 N10 C15 112.5(4) . .
C17 N10 C15 123.5(4) . .
C16 N11 C12 122.4(4) . .
C16 N11 C14 111.6(4) . .
C12 N11 C14 122.0(4) . .
C16 N12 C18 121.9(4) . .
C16 N12 C15 111.6(4) . .
C18 N12 C15 124.1(4) . .
C21 N14 C20 111.8(4) . .
C21 N14 C18 122.5(4) . .
C20 N14 C18 124.5(4) . .
C1 O1 Er1 147.8(4) . .
C13 O4 Er1 150.4(3) . 6_565
C21 O5 Er1 159.7(4) . 5_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Zn1 2.223(2) .
Cl2 Zn1 2.222(2) .
Cl3 Zn1 2.192(4) .
Cl4 Zn1 2.374(6) .
O1W Er1 2.374(4) .
O2W Er1 2.306(4) .
O3W Er1 2.317(4) .
O4W Er1 2.352(4) .
O5W Er1 2.380(4) .
Er1 O4 2.313(4) 6_566
Er1 O5 2.360(3) 5_767
Er1 O1 2.375(3) .
C19 N2 1.438(6) .
C19 N4 1.449(7) 2_756
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C21 O5 1.229(6) .
C21 N14 1.349(6) .
C21 N13 1.368(7) 2_756
N13 C21 1.368(7) 2_756
N13 C20 1.423(6) .
N13 C17 1.452(6) .
C1 O1 1.229(6) .
C1 N2 1.364(7) .
C1 N1 1.373(6) .
C2 N1 1.464(6) .
C2 N3 1.470(7) .
C2 C3 1.547(7) .
C2 H2 0.9900 .
C3 N4 1.442(7) .
C3 N2 1.480(6) .
C3 H3 0.9900 .
C4 O2 1.223(7) .
C4 N3 1.355(7) .
C4 N4 1.366(7) .
C5 N3 1.437(6) .
C5 N5 1.464(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.419(7) .
C6 N1 1.444(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O3 1.209(7) .
C7 N5 1.373(7) .
C7 N6 1.380(7) .
C8 N7 1.436(6) .
C8 N5 1.460(7) .
C8 C9 1.547(7) .
C8 H8 0.9900 .
C9 N6 1.435(7) .
C9 N8 1.471(6) .
C9 H9 0.9900 .
C10 O7 1.205(7) .
C10 N8 1.368(7) .
C10 N7 1.375(7) .
C11 N6 1.436(6) .
C11 N9 1.456(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.432(7) .
C12 N11 1.439(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O4 1.255(7) .
C13 N10 1.339(7) .
C13 N9 1.359(7) .
C14 N11 1.453(6) .
C14 N9 1.456(7) .
C14 C15 1.537(7) .
C14 H14 0.9900 .
C15 N10 1.447(7) .
C15 N12 1.455(6) .
C15 H15 0.9900 .
C16 O6 1.230(6) .
C16 N11 1.366(7) .
C16 N12 1.368(7) .
C17 N10 1.433(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.434(7) .
C18 N14 1.462(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C20 N14 1.460(7) .
C20 C20 1.553(10) 2_756
C20 H20 0.9900 .
N4 C19 1.449(7) 2_756
O4 Er1 2.313(4) 6_565
O5 Er1 2.360(3) 5_767
